REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p8s_1_B DATA FIRST_RESID 39 DATA SEQUENCE TRKTYTLTDY LKNTYRLKLY SLRWISDHEY LYKQENNILV FNAEYGNSSV DATA SEQUENCE FLENSTFDEF GHSINDYSIS PDGQFILLEY NYVKQWRHSY TASYDIYDLN DATA SEQUENCE KRQLITEERI PNNTQWVTWS PVGHKLAYVW NNDIYVKIEP NLPSYRITWT DATA SEQUENCE GKEDIIYNGI TDWVYEEEVF SAYSALWWSP NGTFLAYAQF NDTEVPLIEY DATA SEQUENCE SFYSDESLQY PKTVRVPYPK AGAVNPTVKF FVVNTDSLSS VTNATSIQIT DATA SEQUENCE APASMLIGDH YLCDVTWATQ ERISLQWLRR IQNYSVMDIc DYDESSGRWN DATA SEQUENCE cLVARQHIEM STTGWVGRFR PSEPHFTLDG NSFYKIISNE EGYRHIcYFQ DATA SEQUENCE IDKKDcTFIT KGTWEVIGIE ALTSDYLYYI SNEYKGMPGG RNLYKIQLSD DATA SEQUENCE YTKVTCLSCE LNPERcQYYS VSFSKEAKYY QLRcSGPGLP LYTLHSSVND DATA SEQUENCE KGLRVLEDNS ALDKMLQNVQ MPSKKLDFII LNETKFWYQM ILPPHFDKSK DATA SEQUENCE KYPLLLDVYA GPCSQKADTV FRLNWATYLA STENIIVASF DGRGSGYQGD DATA SEQUENCE KIMHAINRRL GTFEVEDQIE AARQFSKMGF VDNKRIAIWG WSYGGYVTSM DATA SEQUENCE VLGSGSGVFK cGIAVAPVSR WEYYDSVYTE RYMGLPTPED NLDHYRNSTV DATA SEQUENCE MSRAENFKQV EYLLIHGTAD DNVHFQQSAQ ISKALVDVGV DFQAMWYTDE DATA SEQUENCE DHGIASSTAH QHIYTHMSHF IKQcFSLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.738 174.700 0.063 0.000 1.109 39 T CA 0.000 62.130 62.100 0.051 0.000 1.349 39 T CB 0.000 68.897 68.868 0.048 0.000 0.612 40 R N 2.162 122.707 120.500 0.075 0.000 2.643 40 R HA 0.318 4.656 4.340 -0.004 0.000 0.270 40 R C 0.959 177.312 176.300 0.089 0.000 1.061 40 R CA -0.625 55.522 56.100 0.079 0.000 1.107 40 R CB 0.766 31.112 30.300 0.077 0.000 0.999 40 R HN 0.635 nan 8.270 nan 0.000 0.460 41 K N 0.430 120.886 120.400 0.094 0.000 2.187 41 K HA 0.129 4.447 4.320 -0.004 0.000 0.247 41 K C 0.058 176.728 176.600 0.117 0.000 1.019 41 K CA -0.461 55.890 56.287 0.108 0.000 0.893 41 K CB 0.462 33.036 32.500 0.123 0.000 1.025 41 K HN 0.633 nan 8.250 nan 0.000 0.500 42 T N -2.426 112.208 114.554 0.133 0.000 2.922 42 T HA 0.174 4.522 4.350 -0.004 0.000 0.281 42 T C -0.818 174.015 174.700 0.222 0.000 1.005 42 T CA -0.810 61.381 62.100 0.152 0.000 0.982 42 T CB 0.527 69.479 68.868 0.141 0.000 1.158 42 T HN 0.535 nan 8.240 nan 0.000 0.566 43 Y N 2.493 122.862 120.300 0.116 0.000 2.504 43 Y HA 0.392 4.940 4.550 -0.004 0.000 0.351 43 Y C 0.934 176.993 175.900 0.266 0.000 0.988 43 Y CA -0.395 57.814 58.100 0.183 0.000 1.239 43 Y CB -0.167 38.364 38.460 0.118 0.000 1.128 43 Y HN 1.009 nan 8.280 nan 0.000 0.525 44 T N 2.236 116.791 114.554 0.001 0.000 2.862 44 T HA 0.138 4.486 4.350 -0.004 0.000 0.276 44 T C 0.945 175.505 174.700 -0.233 0.000 0.974 44 T CA -0.705 61.416 62.100 0.036 0.000 0.966 44 T CB 1.157 70.018 68.868 -0.011 0.000 1.072 44 T HN 0.666 nan 8.240 nan 0.000 0.538 45 L N 0.793 121.702 121.223 -0.523 0.000 2.056 45 L HA 0.048 4.385 4.340 -0.004 0.000 0.207 45 L C 2.644 179.345 176.870 -0.282 0.000 1.078 45 L CA 2.075 56.503 54.840 -0.686 0.000 0.749 45 L CB -1.427 40.123 42.059 -0.849 0.000 0.901 45 L HN 0.957 nan 8.230 nan 0.000 0.433 46 T N -0.669 113.749 114.554 -0.227 0.000 2.788 46 T HA -0.155 4.193 4.350 -0.004 0.000 0.268 46 T C 1.476 176.069 174.700 -0.179 0.000 1.044 46 T CA 1.386 63.388 62.100 -0.162 0.000 1.139 46 T CB -0.383 68.414 68.868 -0.118 0.000 0.867 46 T HN 0.372 nan 8.240 nan 0.000 0.454 47 D N 0.232 120.484 120.400 -0.246 0.000 2.104 47 D HA -0.095 4.542 4.640 -0.004 0.000 0.194 47 D C 1.750 177.922 176.300 -0.212 0.000 0.994 47 D CA 1.067 54.883 54.000 -0.307 0.000 0.830 47 D CB -0.432 40.071 40.800 -0.495 0.000 0.959 47 D HN 0.407 nan 8.370 nan 0.000 0.452 48 Y N 1.547 121.634 120.300 -0.356 0.000 2.114 48 Y HA -0.120 4.428 4.550 -0.004 0.000 0.284 48 Y C 2.195 178.098 175.900 0.006 0.000 1.143 48 Y CA 1.285 59.369 58.100 -0.027 0.000 1.135 48 Y CB -0.609 37.901 38.460 0.084 0.000 0.980 48 Y HN -0.089 nan 8.280 nan 0.000 0.499 49 L N -0.112 120.935 121.223 -0.293 0.000 2.141 49 L HA -0.159 4.179 4.340 -0.004 0.000 0.209 49 L C 1.966 178.731 176.870 -0.174 0.000 1.094 49 L CA 1.246 55.906 54.840 -0.300 0.000 0.763 49 L CB -0.483 41.466 42.059 -0.183 0.000 0.908 49 L HN 0.075 nan 8.230 nan 0.000 0.437 50 K N -0.283 120.033 120.400 -0.141 0.000 2.393 50 K HA 0.100 4.417 4.320 -0.004 0.000 0.193 50 K C 0.175 176.719 176.600 -0.094 0.000 1.026 50 K CA -0.039 56.185 56.287 -0.105 0.000 1.064 50 K CB -0.070 32.369 32.500 -0.103 0.000 0.833 50 K HN 0.221 nan 8.250 nan 0.000 0.521 51 N N 1.463 120.114 118.700 -0.082 0.000 2.740 51 N HA -0.162 4.576 4.740 -0.004 0.000 0.248 51 N C 0.854 176.338 175.510 -0.042 0.000 1.062 51 N CA 1.176 54.217 53.050 -0.015 0.000 0.704 51 N CB -1.664 36.812 38.487 -0.019 0.000 0.968 51 N HN 0.455 nan 8.380 nan 0.000 0.547 52 T N -3.925 110.544 114.554 -0.141 0.000 2.821 52 T HA -0.168 4.179 4.350 -0.004 0.000 0.267 52 T C 0.764 175.269 174.700 -0.325 0.000 1.046 52 T CA 1.055 62.970 62.100 -0.308 0.000 1.139 52 T CB -0.204 68.343 68.868 -0.535 0.000 0.871 52 T HN 0.308 nan 8.240 nan 0.000 0.454 53 Y N 2.302 122.690 120.300 0.147 0.000 2.676 53 Y HA 0.545 5.093 4.550 -0.004 0.000 0.338 53 Y C 0.655 176.658 175.900 0.171 0.000 1.057 53 Y CA -1.554 56.655 58.100 0.181 0.000 1.314 53 Y CB 0.123 38.750 38.460 0.277 0.000 1.164 53 Y HN 0.073 nan 8.280 nan 0.000 0.509 54 R N 2.451 123.079 120.500 0.214 0.000 2.298 54 R HA 0.332 4.669 4.340 -0.004 0.000 0.310 54 R C -0.902 175.500 176.300 0.170 0.000 1.068 54 R CA -0.790 55.407 56.100 0.161 0.000 0.957 54 R CB 0.454 30.809 30.300 0.091 0.000 1.003 54 R HN 0.511 nan 8.270 nan 0.000 0.454 55 L N 4.567 125.894 121.223 0.174 0.000 2.319 55 L HA 0.209 4.546 4.340 -0.004 0.000 0.280 55 L C -0.264 176.684 176.870 0.129 0.000 1.099 55 L CA 0.564 55.508 54.840 0.173 0.000 0.828 55 L CB 0.773 42.954 42.059 0.203 0.000 1.150 55 L HN 0.513 nan 8.230 nan 0.000 0.442 56 K N 4.661 125.132 120.400 0.118 0.000 2.118 56 K HA 0.626 4.944 4.320 -0.004 0.000 0.267 56 K C -0.843 175.792 176.600 0.059 0.000 0.991 56 K CA -0.647 55.685 56.287 0.076 0.000 0.916 56 K CB 1.289 33.829 32.500 0.067 0.000 1.041 56 K HN 0.444 nan 8.250 nan 0.000 0.455 57 L N -0.448 120.733 121.223 -0.070 0.000 2.183 57 L HA 0.592 4.930 4.340 -0.004 0.000 0.253 57 L C -1.042 175.531 176.870 -0.494 0.000 1.048 57 L CA -0.981 53.641 54.840 -0.363 0.000 0.890 57 L CB 0.355 42.345 42.059 -0.114 0.000 1.476 57 L HN 0.499 nan 8.230 nan 0.000 0.455 58 Y N -0.100 119.627 120.300 -0.954 0.000 2.484 58 Y HA 0.585 5.133 4.550 -0.004 0.000 0.348 58 Y C -1.005 174.720 175.900 -0.291 0.000 1.103 58 Y CA -0.473 57.308 58.100 -0.532 0.000 1.317 58 Y CB 1.226 39.252 38.460 -0.723 0.000 1.096 58 Y HN 0.631 nan 8.280 nan 0.000 0.568 59 S N 6.105 121.757 115.700 -0.079 0.000 2.411 59 S HA 0.582 5.049 4.470 -0.004 0.000 0.294 59 S C -0.614 173.986 174.600 -0.000 0.000 1.115 59 S CA -0.575 57.617 58.200 -0.013 0.000 1.071 59 S CB 0.074 63.267 63.200 -0.011 0.000 0.967 59 S HN 0.544 nan 8.310 nan 0.000 0.488 60 L N 1.216 122.396 121.223 -0.071 0.000 2.303 60 L HA 0.799 5.136 4.340 -0.004 0.000 0.266 60 L C -0.323 176.456 176.870 -0.152 0.000 1.011 60 L CA -1.030 53.717 54.840 -0.155 0.000 0.818 60 L CB 0.855 42.517 42.059 -0.661 0.000 1.326 60 L HN 0.370 nan 8.230 nan 0.000 0.435 61 R N 0.609 121.059 120.500 -0.083 0.000 2.483 61 R HA 0.396 4.734 4.340 -0.004 0.000 0.303 61 R C -1.718 174.605 176.300 0.038 0.000 0.987 61 R CA -0.286 55.811 56.100 -0.005 0.000 0.881 61 R CB 1.234 31.563 30.300 0.049 0.000 1.177 61 R HN 0.670 nan 8.270 nan 0.000 0.451 62 W N 4.297 125.688 121.300 0.153 0.000 2.216 62 W HA 0.134 4.792 4.660 -0.004 0.000 0.326 62 W C 1.543 178.128 176.519 0.109 0.000 1.319 62 W CA -0.376 57.069 57.345 0.167 0.000 1.213 62 W CB 0.505 30.057 29.460 0.153 0.000 1.171 62 W HN 0.654 nan 8.180 nan 0.000 0.557 63 I N 0.130 120.898 120.570 0.330 0.000 4.227 63 I HA 0.328 4.496 4.170 -0.004 0.000 0.334 63 I C 0.586 176.787 176.117 0.140 0.000 1.341 63 I CA -0.049 61.351 61.300 0.167 0.000 1.123 63 I CB -0.061 37.975 38.000 0.059 0.000 1.097 63 I HN 0.285 nan 8.210 nan 0.000 0.399 64 S N -0.586 115.224 115.700 0.183 0.000 2.761 64 S HA 0.251 4.718 4.470 -0.004 0.000 0.290 64 S C -0.120 174.484 174.600 0.006 0.000 1.222 64 S CA -0.095 58.127 58.200 0.035 0.000 0.954 64 S CB 1.144 64.290 63.200 -0.090 0.000 1.281 64 S HN 0.051 nan 8.310 nan 0.000 0.527 65 D N 0.007 120.279 120.400 -0.213 0.000 2.347 65 D HA 0.143 4.781 4.640 -0.004 0.000 0.213 65 D C 1.010 177.357 176.300 0.079 0.000 0.985 65 D CA 1.170 55.094 54.000 -0.126 0.000 0.879 65 D CB -0.014 40.756 40.800 -0.049 0.000 0.919 65 D HN 0.642 nan 8.370 nan 0.000 0.526 66 H N -2.234 117.044 119.070 0.347 0.000 3.367 66 H HA 0.410 4.964 4.556 -0.004 0.000 0.257 66 H C -0.305 175.225 175.328 0.337 0.000 1.201 66 H CA -0.281 56.006 56.048 0.398 0.000 1.102 66 H CB 0.400 30.363 29.762 0.335 0.000 1.656 66 H HN 0.056 nan 8.280 nan 0.000 0.662 67 E N 1.279 121.708 120.200 0.383 0.000 2.317 67 E HA 0.410 4.758 4.350 -0.004 0.000 0.270 67 E C -1.483 175.316 176.600 0.332 0.000 0.885 67 E CA -1.145 55.412 56.400 0.262 0.000 0.760 67 E CB 3.135 32.927 29.700 0.153 0.000 1.227 67 E HN 0.243 nan 8.360 nan 0.000 0.434 68 Y N -0.554 119.779 120.300 0.055 0.000 2.581 68 Y HA 0.632 5.180 4.550 -0.004 0.000 0.345 68 Y C -1.508 174.384 175.900 -0.012 0.000 1.036 68 Y CA -1.320 56.705 58.100 -0.126 0.000 1.042 68 Y CB 0.873 38.934 38.460 -0.665 0.000 1.289 68 Y HN 0.330 nan 8.280 nan 0.000 0.471 69 L N 3.106 124.459 121.223 0.217 0.000 2.334 69 L HA 0.512 4.850 4.340 -0.004 0.000 0.275 69 L C -1.299 175.796 176.870 0.374 0.000 1.036 69 L CA -1.003 53.947 54.840 0.182 0.000 0.807 69 L CB 1.569 43.657 42.059 0.049 0.000 1.231 69 L HN 0.789 nan 8.230 nan 0.000 0.438 70 Y N 2.196 122.613 120.300 0.196 0.000 2.441 70 Y HA 0.327 4.875 4.550 -0.004 0.000 0.334 70 Y C -0.862 175.072 175.900 0.057 0.000 1.061 70 Y CA -1.206 56.950 58.100 0.093 0.000 1.032 70 Y CB 1.601 40.131 38.460 0.118 0.000 1.266 70 Y HN 0.412 nan 8.280 nan 0.000 0.441 71 K N 4.494 124.534 120.400 -0.600 0.000 2.227 71 K HA 0.325 4.643 4.320 -0.004 0.000 0.280 71 K C -1.079 175.112 176.600 -0.680 0.000 1.041 71 K CA -0.471 55.533 56.287 -0.472 0.000 0.905 71 K CB 0.900 33.212 32.500 -0.313 0.000 1.068 71 K HN 0.781 nan 8.250 nan 0.000 0.470 72 Q N 3.346 122.955 119.800 -0.319 0.000 2.337 72 Q HA 0.101 4.438 4.340 -0.004 0.000 0.260 72 Q C -1.336 174.605 176.000 -0.099 0.000 0.982 72 Q CA -0.176 55.518 55.803 -0.182 0.000 0.734 72 Q CB 0.988 29.747 28.738 0.034 0.000 1.272 72 Q HN 0.674 nan 8.270 nan 0.000 0.461 73 E N 3.010 123.152 120.200 -0.097 0.000 2.358 73 E HA -0.336 4.012 4.350 -0.004 0.000 0.246 73 E C -0.357 176.198 176.600 -0.076 0.000 1.127 73 E CA 0.810 57.171 56.400 -0.066 0.000 0.726 73 E CB -1.583 28.094 29.700 -0.038 0.000 1.272 73 E HN 1.061 nan 8.360 nan 0.000 0.390 74 N N -1.585 117.056 118.700 -0.098 0.000 2.900 74 N HA -0.198 4.539 4.740 -0.004 0.000 0.240 74 N C -0.558 174.889 175.510 -0.105 0.000 0.953 74 N CA 0.789 53.783 53.050 -0.094 0.000 0.950 74 N CB -0.419 38.027 38.487 -0.067 0.000 1.102 74 N HN 0.336 nan 8.380 nan 0.000 0.593 75 N N 0.977 119.613 118.700 -0.106 0.000 2.443 75 N HA 0.388 5.126 4.740 -0.004 0.000 0.295 75 N C -0.443 175.001 175.510 -0.110 0.000 1.076 75 N CA -0.151 52.840 53.050 -0.098 0.000 0.919 75 N CB 1.272 39.716 38.487 -0.072 0.000 1.176 75 N HN 0.113 nan 8.380 nan 0.000 0.487 76 I N 3.267 123.778 120.570 -0.097 0.000 2.307 76 I HA 0.226 4.394 4.170 -0.004 0.000 0.287 76 I C 0.116 176.251 176.117 0.030 0.000 1.054 76 I CA -0.363 60.888 61.300 -0.083 0.000 1.218 76 I CB 0.451 38.355 38.000 -0.159 0.000 1.398 76 I HN 0.211 nan 8.210 nan 0.000 0.475 77 L N 6.417 127.667 121.223 0.045 0.000 2.379 77 L HA 0.525 4.863 4.340 -0.004 0.000 0.269 77 L C -0.076 176.820 176.870 0.043 0.000 1.084 77 L CA -0.800 54.053 54.840 0.022 0.000 0.802 77 L CB 1.839 43.874 42.059 -0.039 0.000 1.175 77 L HN 0.285 nan 8.230 nan 0.000 0.448 78 V N 2.470 122.350 119.914 -0.056 0.000 2.417 78 V HA 0.468 4.586 4.120 -0.004 0.000 0.291 78 V C -0.843 175.097 176.094 -0.257 0.000 1.024 78 V CA -0.226 62.039 62.300 -0.059 0.000 0.861 78 V CB 1.267 33.139 31.823 0.081 0.000 0.985 78 V HN 0.440 nan 8.190 nan 0.000 0.436 79 F N 5.320 125.027 119.950 -0.405 0.000 2.450 79 F HA 0.487 5.012 4.527 -0.004 0.000 0.332 79 F C 0.599 176.138 175.800 -0.434 0.000 1.093 79 F CA -0.440 57.233 58.000 -0.545 0.000 1.003 79 F CB 1.597 39.909 39.000 -1.147 0.000 1.151 79 F HN 0.495 nan 8.300 nan 0.000 0.474 80 N N 2.282 120.957 118.700 -0.042 0.000 2.420 80 N HA 0.221 4.958 4.740 -0.004 0.000 0.249 80 N C 0.541 176.025 175.510 -0.044 0.000 1.033 80 N CA 0.106 53.163 53.050 0.011 0.000 0.944 80 N CB 1.641 40.181 38.487 0.088 0.000 1.113 80 N HN 0.824 nan 8.380 nan 0.000 0.502 81 A N 3.962 126.725 122.820 -0.096 0.000 1.917 81 A HA -0.213 4.104 4.320 -0.004 0.000 0.219 81 A C 1.902 179.212 177.584 -0.456 0.000 1.182 81 A CA 1.763 53.648 52.037 -0.254 0.000 0.633 81 A CB -0.536 18.192 19.000 -0.453 0.000 0.819 81 A HN 0.871 nan 8.150 nan 0.000 0.448 82 E N -1.673 118.213 120.200 -0.523 0.000 2.077 82 E HA -0.207 4.140 4.350 -0.004 0.000 0.193 82 E C 1.383 177.604 176.600 -0.632 0.000 0.989 82 E CA 1.650 57.712 56.400 -0.564 0.000 0.800 82 E CB -0.191 29.113 29.700 -0.662 0.000 0.746 82 E HN 0.809 nan 8.360 nan 0.000 0.452 83 Y N -2.056 118.235 120.300 -0.016 0.000 2.430 83 Y HA 0.334 4.882 4.550 -0.004 0.000 0.248 83 Y C 1.514 177.420 175.900 0.009 0.000 1.108 83 Y CA -0.019 58.080 58.100 -0.001 0.000 1.264 83 Y CB 1.493 39.955 38.460 0.003 0.000 1.172 83 Y HN 0.227 nan 8.280 nan 0.000 0.520 84 G N 1.110 109.977 108.800 0.111 0.000 2.205 84 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.261 84 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.261 84 G C 0.066 175.094 174.900 0.214 0.000 0.980 84 G CA 0.237 45.433 45.100 0.160 0.000 0.632 84 G HN 0.451 nan 8.290 nan 0.000 0.533 85 N N 0.723 119.502 118.700 0.130 0.000 2.467 85 N HA 0.556 5.293 4.740 -0.004 0.000 0.262 85 N C 0.124 175.555 175.510 -0.130 0.000 1.234 85 N CA 0.779 53.842 53.050 0.022 0.000 0.952 85 N CB 1.505 40.005 38.487 0.021 0.000 1.158 85 N HN 0.972 nan 8.380 nan 0.000 0.463 86 S N -0.436 115.088 115.700 -0.293 0.000 2.720 86 S HA 0.777 5.244 4.470 -0.004 0.000 0.287 86 S C -0.916 173.500 174.600 -0.307 0.000 1.168 86 S CA -0.811 57.079 58.200 -0.518 0.000 0.832 86 S CB 1.507 63.936 63.200 -1.286 0.000 1.166 86 S HN 0.666 nan 8.310 nan 0.000 0.493 87 S N -0.433 115.101 115.700 -0.277 0.000 2.638 87 S HA 0.608 5.076 4.470 -0.004 0.000 0.274 87 S C -1.214 173.316 174.600 -0.116 0.000 1.157 87 S CA -0.758 57.351 58.200 -0.151 0.000 0.826 87 S CB 1.536 64.684 63.200 -0.087 0.000 1.139 87 S HN 0.781 nan 8.310 nan 0.000 0.474 88 V N 2.639 122.506 119.914 -0.078 0.000 2.427 88 V HA 0.234 4.352 4.120 -0.004 0.000 0.268 88 V C 0.408 176.501 176.094 -0.003 0.000 1.046 88 V CA 0.086 62.358 62.300 -0.047 0.000 0.970 88 V CB 0.123 31.905 31.823 -0.070 0.000 1.001 88 V HN 0.924 nan 8.190 nan 0.000 0.476 89 F N 5.138 125.031 119.950 -0.094 0.000 2.270 89 F HA 0.315 4.840 4.527 -0.004 0.000 0.295 89 F C 0.572 176.327 175.800 -0.075 0.000 1.087 89 F CA 0.906 58.865 58.000 -0.068 0.000 1.365 89 F CB 0.556 39.531 39.000 -0.042 0.000 1.056 89 F HN 0.364 nan 8.300 nan 0.000 0.506 90 L N 1.075 122.331 121.223 0.055 0.000 2.611 90 L HA 0.264 4.602 4.340 -0.004 0.000 0.263 90 L C -0.859 175.943 176.870 -0.113 0.000 0.969 90 L CA -0.637 54.162 54.840 -0.068 0.000 0.894 90 L CB 0.915 42.983 42.059 0.016 0.000 1.229 90 L HN -0.065 nan 8.230 nan 0.000 0.416 91 E N 1.837 121.943 120.200 -0.156 0.000 2.502 91 E HA -0.068 4.279 4.350 -0.004 0.000 0.261 91 E C 1.039 177.538 176.600 -0.168 0.000 0.974 91 E CA 0.770 57.080 56.400 -0.150 0.000 0.936 91 E CB 0.730 30.336 29.700 -0.157 0.000 0.926 91 E HN 0.607 nan 8.360 nan 0.000 0.459 92 N N 1.434 120.060 118.700 -0.124 0.000 2.519 92 N HA -0.193 4.545 4.740 -0.004 0.000 0.186 92 N C 0.829 176.272 175.510 -0.113 0.000 1.062 92 N CA 1.265 54.251 53.050 -0.107 0.000 0.910 92 N CB -0.057 38.381 38.487 -0.081 0.000 0.958 92 N HN 0.300 nan 8.380 nan 0.000 0.445 93 S N -2.874 112.740 115.700 -0.142 0.000 2.556 93 S HA 0.120 4.588 4.470 -0.004 0.000 0.216 93 S C 1.341 175.805 174.600 -0.227 0.000 0.970 93 S CA -0.203 57.914 58.200 -0.139 0.000 0.912 93 S CB -0.505 62.628 63.200 -0.111 0.000 0.790 93 S HN 0.184 nan 8.310 nan 0.000 0.504 94 T N 1.847 116.173 114.554 -0.380 0.000 2.720 94 T HA 0.024 4.371 4.350 -0.004 0.000 0.268 94 T C 0.128 174.300 174.700 -0.880 0.000 1.037 94 T CA 1.303 62.972 62.100 -0.718 0.000 1.144 94 T CB -0.418 67.785 68.868 -1.108 0.000 0.864 94 T HN 0.569 nan 8.240 nan 0.000 0.444 95 F N 0.947 120.794 119.950 -0.171 0.000 2.923 95 F HA 0.384 4.909 4.527 -0.004 0.000 0.314 95 F C 0.939 176.726 175.800 -0.021 0.000 1.196 95 F CA -1.307 56.622 58.000 -0.119 0.000 1.320 95 F CB -0.065 38.785 39.000 -0.250 0.000 0.953 95 F HN -0.057 nan 8.300 nan 0.000 0.505 96 D N 0.684 121.106 120.400 0.037 0.000 2.144 96 D HA -0.114 4.524 4.640 -0.004 0.000 0.200 96 D C 1.072 177.404 176.300 0.053 0.000 0.978 96 D CA 1.419 55.437 54.000 0.030 0.000 0.833 96 D CB 0.150 40.937 40.800 -0.022 0.000 0.961 96 D HN 0.386 nan 8.370 nan 0.000 0.470 97 E N -0.998 119.243 120.200 0.068 0.000 2.609 97 E HA 0.085 4.433 4.350 -0.004 0.000 0.208 97 E C 0.396 177.055 176.600 0.099 0.000 1.013 97 E CA -0.358 56.072 56.400 0.049 0.000 1.093 97 E CB 0.156 29.867 29.700 0.017 0.000 1.129 97 E HN 0.126 nan 8.360 nan 0.000 0.450 98 F N 0.907 120.862 119.950 0.008 0.000 2.325 98 F HA 0.067 4.592 4.527 -0.004 0.000 0.299 98 F C 1.728 177.461 175.800 -0.113 0.000 1.090 98 F CA 1.717 59.718 58.000 0.001 0.000 1.392 98 F CB 0.145 39.157 39.000 0.019 0.000 1.053 98 F HN 0.207 nan 8.300 nan 0.000 0.521 99 G N -0.535 108.120 108.800 -0.242 0.000 2.175 99 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.244 99 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.244 99 G C -0.011 174.419 174.900 -0.783 0.000 0.982 99 G CA 0.261 45.056 45.100 -0.509 0.000 0.641 99 G HN 0.570 nan 8.290 nan 0.000 0.527 100 H N -0.672 118.286 119.070 -0.187 0.000 2.996 100 H HA 0.542 5.096 4.556 -0.003 0.000 0.368 100 H C -0.625 174.776 175.328 0.123 0.000 1.185 100 H CA -0.025 55.983 56.048 -0.068 0.000 1.160 100 H CB 1.542 31.120 29.762 -0.306 0.000 1.820 100 H HN 0.201 nan 8.280 nan 0.000 0.547 101 S N 3.119 118.957 115.700 0.230 0.000 2.416 101 S HA 0.232 4.700 4.470 -0.004 0.000 0.302 101 S C 0.365 175.059 174.600 0.157 0.000 1.120 101 S CA -0.685 57.608 58.200 0.155 0.000 1.067 101 S CB -1.033 62.231 63.200 0.108 0.000 1.057 101 S HN 0.380 nan 8.310 nan 0.000 0.518 102 I N 5.360 125.989 120.570 0.098 0.000 2.662 102 I HA 0.017 4.184 4.170 -0.004 0.000 0.285 102 I C 1.600 177.729 176.117 0.021 0.000 1.161 102 I CA -0.139 61.181 61.300 0.033 0.000 1.415 102 I CB 0.390 38.310 38.000 -0.133 0.000 1.385 102 I HN 0.732 nan 8.210 nan 0.000 0.552 103 N N 4.052 122.759 118.700 0.012 0.000 2.376 103 N HA -0.047 4.690 4.740 -0.004 0.000 0.177 103 N C -0.024 175.434 175.510 -0.086 0.000 1.024 103 N CA 0.875 53.882 53.050 -0.071 0.000 0.893 103 N CB 0.433 38.836 38.487 -0.140 0.000 0.980 103 N HN 0.682 nan 8.380 nan 0.000 0.439 104 D N -2.539 117.846 120.400 -0.026 0.000 2.710 104 D HA 0.158 4.796 4.640 -0.004 0.000 0.276 104 D C -1.707 174.673 176.300 0.133 0.000 1.267 104 D CA -0.493 53.526 54.000 0.032 0.000 0.772 104 D CB 0.784 41.541 40.800 -0.072 0.000 1.299 104 D HN 0.062 nan 8.370 nan 0.000 0.421 105 Y N -1.157 119.144 120.300 0.002 0.000 2.638 105 Y HA 0.785 5.333 4.550 -0.004 0.000 0.339 105 Y C -1.130 174.839 175.900 0.115 0.000 1.084 105 Y CA -1.065 57.061 58.100 0.043 0.000 1.068 105 Y CB 1.643 40.120 38.460 0.028 0.000 1.294 105 Y HN 0.165 nan 8.280 nan 0.000 0.480 106 S N 1.679 117.496 115.700 0.195 0.000 2.653 106 S HA 0.563 5.030 4.470 -0.004 0.000 0.268 106 S C -1.852 172.979 174.600 0.384 0.000 1.153 106 S CA -0.435 57.876 58.200 0.185 0.000 1.036 106 S CB 0.118 63.473 63.200 0.259 0.000 1.103 106 S HN 0.630 nan 8.310 nan 0.000 0.466 107 I N 4.489 125.185 120.570 0.211 0.000 2.428 107 I HA 0.312 4.480 4.170 -0.004 0.000 0.289 107 I C 1.013 176.947 176.117 -0.305 0.000 1.019 107 I CA 0.270 61.619 61.300 0.082 0.000 1.351 107 I CB 1.646 39.702 38.000 0.093 0.000 1.412 107 I HN 0.739 nan 8.210 nan 0.000 0.513 108 S N 6.011 121.243 115.700 -0.780 0.000 2.579 108 S HA 0.223 4.691 4.470 -0.004 0.000 0.275 108 S C -1.843 172.467 174.600 -0.484 0.000 1.345 108 S CA -0.839 56.550 58.200 -1.350 0.000 1.031 108 S CB 0.424 62.692 63.200 -1.553 0.000 0.892 108 S HN 0.449 nan 8.310 nan 0.000 0.529 109 P HA -0.156 nan 4.420 nan 0.000 0.216 109 P C 0.709 177.965 177.300 -0.074 0.000 1.150 109 P CA 1.629 64.653 63.100 -0.127 0.000 0.843 109 P CB -0.169 31.474 31.700 -0.095 0.000 0.787 110 D N -1.972 118.385 120.400 -0.071 0.000 2.319 110 D HA 0.091 4.728 4.640 -0.004 0.000 0.230 110 D C 1.336 177.645 176.300 0.014 0.000 1.094 110 D CA 0.397 54.397 54.000 -0.001 0.000 0.856 110 D CB -1.295 39.536 40.800 0.051 0.000 0.915 110 D HN 0.191 nan 8.370 nan 0.000 0.517 111 G N 0.483 109.280 108.800 -0.005 0.000 2.180 111 G HA2 -0.431 3.527 3.960 -0.004 0.000 0.263 111 G HA3 -0.431 3.527 3.960 -0.004 0.000 0.263 111 G C 0.933 175.841 174.900 0.014 0.000 0.989 111 G CA 0.748 45.887 45.100 0.066 0.000 0.692 111 G HN 0.486 nan 8.290 nan 0.000 0.526 112 Q N -1.776 117.987 119.800 -0.063 0.000 2.398 112 Q HA 0.383 4.720 4.340 -0.004 0.000 0.204 112 Q C 0.285 175.899 176.000 -0.644 0.000 0.932 112 Q CA 0.564 56.183 55.803 -0.306 0.000 0.916 112 Q CB 0.334 28.909 28.738 -0.273 0.000 1.024 112 Q HN 0.594 nan 8.270 nan 0.000 0.504 113 F N -0.844 119.048 119.950 -0.095 0.000 2.643 113 F HA 0.520 5.045 4.527 -0.004 0.000 0.314 113 F C -0.703 175.157 175.800 0.101 0.000 1.096 113 F CA -1.206 56.800 58.000 0.010 0.000 0.953 113 F CB 1.733 40.764 39.000 0.052 0.000 1.345 113 F HN -0.238 nan 8.300 nan 0.000 0.468 114 I N 2.352 123.235 120.570 0.522 0.000 2.569 114 I HA 0.535 4.703 4.170 -0.004 0.000 0.290 114 I C -1.983 174.470 176.117 0.560 0.000 1.088 114 I CA -1.038 60.568 61.300 0.509 0.000 1.047 114 I CB 1.799 40.078 38.000 0.465 0.000 1.237 114 I HN 0.561 nan 8.210 nan 0.000 0.421 115 L N 8.188 129.765 121.223 0.589 0.000 2.264 115 L HA 0.516 4.854 4.340 -0.004 0.000 0.289 115 L C -1.316 175.707 176.870 0.255 0.000 1.044 115 L CA -0.104 54.978 54.840 0.404 0.000 0.807 115 L CB 1.027 43.282 42.059 0.327 0.000 1.192 115 L HN 0.502 nan 8.230 nan 0.000 0.425 116 L N 5.178 126.485 121.223 0.139 0.000 2.272 116 L HA 0.495 4.833 4.340 -0.004 0.000 0.289 116 L C -0.048 176.875 176.870 0.088 0.000 1.032 116 L CA -0.373 54.461 54.840 -0.010 0.000 0.810 116 L CB 1.364 43.209 42.059 -0.356 0.000 1.205 116 L HN 0.630 nan 8.230 nan 0.000 0.422 117 E N 4.230 124.446 120.200 0.026 0.000 2.129 117 E HA 0.388 4.736 4.350 -0.004 0.000 0.268 117 E C -1.573 174.994 176.600 -0.055 0.000 0.900 117 E CA -0.561 55.735 56.400 -0.173 0.000 0.755 117 E CB 0.993 30.622 29.700 -0.120 0.000 1.117 117 E HN 0.461 nan 8.360 nan 0.000 0.410 118 Y N 1.685 121.825 120.300 -0.266 0.000 2.698 118 Y HA 0.499 5.047 4.550 -0.003 0.000 0.332 118 Y C 0.040 175.845 175.900 -0.158 0.000 1.119 118 Y CA -1.753 56.268 58.100 -0.131 0.000 1.109 118 Y CB 0.527 38.987 38.460 0.000 0.000 1.308 118 Y HN 0.455 nan 8.280 nan 0.000 0.499 119 N N -0.213 118.504 118.700 0.027 0.000 2.738 119 N HA -0.285 4.453 4.740 -0.004 0.000 0.249 119 N C -1.206 174.266 175.510 -0.063 0.000 1.047 119 N CA 0.797 53.811 53.050 -0.061 0.000 0.707 119 N CB -1.496 36.853 38.487 -0.230 0.000 0.937 119 N HN 0.842 nan 8.380 nan 0.000 0.545 120 Y N 0.340 120.562 120.300 -0.130 0.000 2.569 120 Y HA 0.278 4.825 4.550 -0.004 0.000 0.332 120 Y C 0.039 175.889 175.900 -0.083 0.000 1.120 120 Y CA -0.089 57.919 58.100 -0.154 0.000 1.416 120 Y CB 0.661 38.999 38.460 -0.204 0.000 1.210 120 Y HN 0.025 nan 8.280 nan 0.000 0.528 121 V N 7.979 127.524 119.914 -0.616 0.000 2.357 121 V HA 0.207 4.325 4.120 -0.004 0.000 0.281 121 V C -0.104 175.590 176.094 -0.668 0.000 1.015 121 V CA -1.420 60.567 62.300 -0.522 0.000 0.827 121 V CB 0.868 32.546 31.823 -0.243 0.000 1.018 121 V HN 0.741 nan 8.190 nan 0.000 0.432 122 K N 3.508 123.428 120.400 -0.799 0.000 2.414 122 K HA 0.155 4.472 4.320 -0.004 0.000 0.272 122 K C 0.406 176.842 176.600 -0.273 0.000 0.993 122 K CA 0.374 56.395 56.287 -0.442 0.000 0.964 122 K CB 1.123 33.529 32.500 -0.157 0.000 0.925 122 K HN 0.810 nan 8.250 nan 0.000 0.487 123 Q N 2.710 122.357 119.800 -0.255 0.000 2.489 123 Q HA 0.203 4.541 4.340 -0.004 0.000 0.202 123 Q C -0.108 175.698 176.000 -0.324 0.000 0.853 123 Q CA -0.491 54.977 55.803 -0.557 0.000 0.539 123 Q CB 0.169 28.383 28.738 -0.873 0.000 3.308 123 Q HN 0.734 nan 8.270 nan 0.000 0.362 124 W N 0.283 121.585 121.300 0.005 0.000 1.836 124 W HA 0.398 5.056 4.660 -0.004 0.000 0.628 124 W C 1.816 178.323 176.519 -0.020 0.000 1.626 124 W CA -0.708 56.664 57.345 0.043 0.000 1.714 124 W CB -0.159 29.284 29.460 -0.027 0.000 3.166 124 W HN 0.310 nan 8.180 nan 0.000 0.772 125 R N -0.593 119.996 120.500 0.148 0.000 2.081 125 R HA -0.153 4.184 4.340 -0.004 0.000 0.235 125 R C 1.777 177.914 176.300 -0.271 0.000 1.131 125 R CA 1.822 57.833 56.100 -0.149 0.000 0.960 125 R CB -0.393 29.663 30.300 -0.406 0.000 0.856 125 R HN 0.495 nan 8.270 nan 0.000 0.436 126 H N -1.312 117.838 119.070 0.133 0.000 2.788 126 H HA 0.164 4.717 4.556 -0.004 0.000 0.262 126 H C 0.714 176.117 175.328 0.125 0.000 0.968 126 H CA 0.479 56.624 56.048 0.160 0.000 1.218 126 H CB 0.236 30.072 29.762 0.124 0.000 1.443 126 H HN 0.152 nan 8.280 nan 0.000 0.478 127 S N 1.269 116.948 115.700 -0.035 0.000 2.603 127 S HA 0.382 4.849 4.470 -0.004 0.000 0.268 127 S C -0.294 174.162 174.600 -0.241 0.000 1.317 127 S CA -0.449 57.425 58.200 -0.542 0.000 1.012 127 S CB 0.895 63.245 63.200 -1.416 0.000 0.926 127 S HN 0.446 nan 8.310 nan 0.000 0.539 128 Y N -2.613 117.539 120.300 -0.247 0.000 2.774 128 Y HA 0.631 5.179 4.550 -0.004 0.000 0.346 128 Y C -1.046 174.816 175.900 -0.064 0.000 1.222 128 Y CA -1.067 56.915 58.100 -0.196 0.000 1.088 128 Y CB 0.341 38.743 38.460 -0.096 0.000 1.354 128 Y HN 0.841 nan 8.280 nan 0.000 0.455 129 T N 0.131 114.776 114.554 0.153 0.000 2.912 129 T HA 1.021 5.369 4.350 -0.004 0.000 0.288 129 T C -0.474 174.327 174.700 0.167 0.000 1.030 129 T CA -0.157 62.032 62.100 0.148 0.000 1.020 129 T CB 1.770 70.641 68.868 0.006 0.000 1.056 129 T HN 1.786 nan 8.240 nan 0.000 0.480 130 A N 1.173 124.068 122.820 0.125 0.000 2.586 130 A HA 0.752 5.069 4.320 -0.004 0.000 0.291 130 A C -0.591 176.752 177.584 -0.402 0.000 1.062 130 A CA -1.005 50.930 52.037 -0.170 0.000 0.666 130 A CB 0.995 19.862 19.000 -0.222 0.000 1.281 130 A HN 0.787 nan 8.150 nan 0.000 0.421 131 S N -0.442 114.799 115.700 -0.765 0.000 2.654 131 S HA 0.823 5.290 4.470 -0.004 0.000 0.283 131 S C -1.335 172.569 174.600 -1.159 0.000 1.180 131 S CA -0.073 57.607 58.200 -0.866 0.000 1.021 131 S CB 0.581 63.039 63.200 -1.237 0.000 1.018 131 S HN 0.471 nan 8.310 nan 0.000 0.532 132 Y N -0.145 119.899 120.300 -0.426 0.000 2.553 132 Y HA 0.563 5.111 4.550 -0.004 0.000 0.347 132 Y C -0.213 175.723 175.900 0.059 0.000 1.019 132 Y CA -0.984 57.025 58.100 -0.152 0.000 1.032 132 Y CB 1.749 40.094 38.460 -0.192 0.000 1.284 132 Y HN 0.496 nan 8.280 nan 0.000 0.466 133 D N 1.380 121.977 120.400 0.329 0.000 2.596 133 D HA 0.587 5.224 4.640 -0.004 0.000 0.234 133 D C -1.120 175.296 176.300 0.193 0.000 1.181 133 D CA -0.347 53.817 54.000 0.274 0.000 0.856 133 D CB 2.917 43.953 40.800 0.394 0.000 1.498 133 D HN 0.411 nan 8.370 nan 0.000 0.446 134 I N 1.262 121.951 120.570 0.198 0.000 2.569 134 I HA 0.298 4.466 4.170 -0.004 0.000 0.296 134 I C -1.146 175.188 176.117 0.361 0.000 1.028 134 I CA -0.961 60.502 61.300 0.271 0.000 1.082 134 I CB 1.964 40.092 38.000 0.212 0.000 1.264 134 I HN 0.230 nan 8.210 nan 0.000 0.429 135 Y N 4.760 125.232 120.300 0.286 0.000 2.341 135 Y HA 0.301 4.849 4.550 -0.004 0.000 0.338 135 Y C -0.330 175.746 175.900 0.293 0.000 0.965 135 Y CA -0.829 57.435 58.100 0.273 0.000 1.108 135 Y CB 1.231 39.866 38.460 0.291 0.000 1.180 135 Y HN 0.466 nan 8.280 nan 0.000 0.458 136 D N 6.545 126.796 120.400 -0.248 0.000 2.352 136 D HA 0.084 4.721 4.640 -0.004 0.000 0.245 136 D C 0.862 176.792 176.300 -0.617 0.000 1.224 136 D CA 0.341 54.112 54.000 -0.381 0.000 0.879 136 D CB 0.848 41.490 40.800 -0.263 0.000 1.057 136 D HN 0.870 nan 8.370 nan 0.000 0.491 137 L N 3.584 124.562 121.223 -0.408 0.000 2.083 137 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 137 L C 2.101 178.800 176.870 -0.284 0.000 1.083 137 L CA 0.646 55.347 54.840 -0.232 0.000 0.752 137 L CB -0.343 41.631 42.059 -0.142 0.000 0.899 137 L HN 0.391 nan 8.230 nan 0.000 0.433 138 N N 0.877 119.369 118.700 -0.346 0.000 2.047 138 N HA -0.153 4.585 4.740 -0.004 0.000 0.193 138 N C 1.657 177.030 175.510 -0.229 0.000 1.055 138 N CA 1.313 54.207 53.050 -0.261 0.000 0.847 138 N CB -0.289 38.042 38.487 -0.260 0.000 1.038 138 N HN 0.293 nan 8.380 nan 0.000 0.427 139 K N 1.053 121.304 120.400 -0.249 0.000 2.519 139 K HA 0.056 4.373 4.320 -0.004 0.000 0.196 139 K C 0.014 176.483 176.600 -0.217 0.000 1.041 139 K CA 0.138 56.308 56.287 -0.194 0.000 0.954 139 K CB 0.028 32.430 32.500 -0.164 0.000 0.774 139 K HN 0.194 nan 8.250 nan 0.000 0.480 140 R N 0.846 121.157 120.500 -0.316 0.000 3.610 140 R HA -0.214 4.124 4.340 -0.004 0.000 0.274 140 R C -0.751 175.361 176.300 -0.314 0.000 1.123 140 R CA 0.854 56.773 56.100 -0.302 0.000 0.747 140 R CB -1.988 28.270 30.300 -0.070 0.000 1.149 140 R HN 0.474 nan 8.270 nan 0.000 0.471 141 Q N 0.096 119.610 119.800 -0.477 0.000 2.387 141 Q HA 0.521 4.859 4.340 -0.004 0.000 0.273 141 Q C -0.788 175.080 176.000 -0.220 0.000 1.089 141 Q CA -1.195 54.487 55.803 -0.203 0.000 0.824 141 Q CB 2.058 30.743 28.738 -0.088 0.000 1.367 141 Q HN 0.066 nan 8.270 nan 0.000 0.443 142 L N 1.967 123.273 121.223 0.139 0.000 2.292 142 L HA 0.393 4.730 4.340 -0.004 0.000 0.284 142 L C -0.881 176.094 176.870 0.175 0.000 1.065 142 L CA -0.058 54.959 54.840 0.295 0.000 0.806 142 L CB 0.775 43.094 42.059 0.433 0.000 1.175 142 L HN 0.550 nan 8.230 nan 0.000 0.431 143 I N 4.730 125.403 120.570 0.172 0.000 2.517 143 I HA 0.044 4.212 4.170 -0.004 0.000 0.285 143 I C 1.164 177.344 176.117 0.105 0.000 1.106 143 I CA 0.415 61.787 61.300 0.120 0.000 1.402 143 I CB 0.739 38.806 38.000 0.112 0.000 1.399 143 I HN 0.844 nan 8.210 nan 0.000 0.535 144 T N 1.320 115.919 114.554 0.074 0.000 3.022 144 T HA 0.115 4.463 4.350 -0.004 0.000 0.250 144 T C 0.493 175.207 174.700 0.023 0.000 1.060 144 T CA -0.329 61.806 62.100 0.058 0.000 1.013 144 T CB 0.009 68.909 68.868 0.053 0.000 0.982 144 T HN 0.665 nan 8.240 nan 0.000 0.508 145 E N 1.153 121.361 120.200 0.012 0.000 2.212 145 E HA 0.346 4.694 4.350 -0.004 0.000 0.270 145 E C -0.775 175.804 176.600 -0.034 0.000 0.956 145 E CA -0.864 55.529 56.400 -0.012 0.000 0.825 145 E CB 0.875 30.570 29.700 -0.008 0.000 1.167 145 E HN -0.025 nan 8.360 nan 0.000 0.400 146 E N 0.766 120.930 120.200 -0.060 0.000 2.297 146 E HA -0.207 4.141 4.350 -0.004 0.000 0.228 146 E C -0.683 175.848 176.600 -0.116 0.000 1.213 146 E CA 0.708 57.054 56.400 -0.090 0.000 0.712 146 E CB -1.312 28.345 29.700 -0.072 0.000 1.202 146 E HN 0.550 nan 8.360 nan 0.000 0.376 147 R N -0.326 120.102 120.500 -0.121 0.000 2.679 147 R HA 0.370 4.707 4.340 -0.004 0.000 0.269 147 R C 1.075 177.215 176.300 -0.267 0.000 1.076 147 R CA -0.470 55.547 56.100 -0.139 0.000 1.160 147 R CB 0.499 30.751 30.300 -0.079 0.000 1.054 147 R HN 0.101 nan 8.270 nan 0.000 0.507 148 I N 3.790 124.168 120.570 -0.320 0.000 2.598 148 I HA 0.038 4.206 4.170 -0.004 0.000 0.284 148 I C -1.746 174.091 176.117 -0.467 0.000 1.140 148 I CA -1.570 59.387 61.300 -0.571 0.000 1.420 148 I CB 0.489 38.148 38.000 -0.568 0.000 1.387 148 I HN 0.318 nan 8.210 nan 0.000 0.553 149 P HA -0.027 nan 4.420 nan 0.000 0.269 149 P C -0.787 176.334 177.300 -0.299 0.000 1.211 149 P CA -0.051 62.688 63.100 -0.601 0.000 0.781 149 P CB 0.351 31.291 31.700 -1.268 0.000 0.877 150 N N 2.458 121.065 118.700 -0.155 0.000 2.513 150 N HA 0.097 4.834 4.740 -0.004 0.000 0.274 150 N C 0.243 175.852 175.510 0.164 0.000 1.189 150 N CA 0.036 53.073 53.050 -0.021 0.000 0.975 150 N CB -0.063 38.412 38.487 -0.021 0.000 1.157 150 N HN 0.411 nan 8.380 nan 0.000 0.465 151 N N -0.632 118.155 118.700 0.144 0.000 2.862 151 N HA -0.141 4.597 4.740 -0.004 0.000 0.248 151 N C -0.915 174.785 175.510 0.317 0.000 1.116 151 N CA 0.591 53.758 53.050 0.195 0.000 0.727 151 N CB -1.572 37.032 38.487 0.194 0.000 1.083 151 N HN 0.468 nan 8.380 nan 0.000 0.555 152 T N 0.940 115.679 114.554 0.308 0.000 2.814 152 T HA 0.134 4.482 4.350 -0.004 0.000 0.297 152 T C 1.705 176.571 174.700 0.277 0.000 0.956 152 T CA 0.058 62.343 62.100 0.308 0.000 1.123 152 T CB 1.270 70.178 68.868 0.067 0.000 0.902 152 T HN 0.144 nan 8.240 nan 0.000 0.528 153 Q N 2.034 121.990 119.800 0.259 0.000 2.187 153 Q HA 0.112 4.450 4.340 -0.004 0.000 0.199 153 Q C 0.219 176.431 176.000 0.354 0.000 0.957 153 Q CA 0.636 56.620 55.803 0.302 0.000 0.857 153 Q CB 0.577 29.465 28.738 0.251 0.000 0.929 153 Q HN 0.706 nan 8.270 nan 0.000 0.453 154 W N -0.667 120.616 121.300 -0.028 0.000 3.464 154 W HA 0.483 5.141 4.660 -0.004 0.000 0.292 154 W C -2.367 174.050 176.519 -0.171 0.000 1.262 154 W CA -0.727 56.545 57.345 -0.122 0.000 1.202 154 W CB 1.025 30.353 29.460 -0.220 0.000 1.334 154 W HN -0.296 nan 8.180 nan 0.000 0.561 155 V N 4.399 123.608 119.914 -1.175 0.000 2.932 155 V HA 0.796 4.913 4.120 -0.004 0.000 0.307 155 V C -1.575 173.949 176.094 -0.950 0.000 1.147 155 V CA -0.047 61.742 62.300 -0.852 0.000 0.951 155 V CB 2.192 33.467 31.823 -0.912 0.000 1.031 155 V HN 0.662 nan 8.190 nan 0.000 0.426 156 T N 5.416 119.740 114.554 -0.382 0.000 3.041 156 T HA 0.525 4.873 4.350 -0.004 0.000 0.321 156 T C -1.233 173.516 174.700 0.081 0.000 1.184 156 T CA -0.309 61.735 62.100 -0.093 0.000 1.050 156 T CB 0.900 69.962 68.868 0.323 0.000 1.159 156 T HN 0.724 nan 8.240 nan 0.000 0.469 157 W N 3.129 124.477 121.300 0.080 0.000 2.126 157 W HA 0.450 5.107 4.660 -0.004 0.000 0.346 157 W C 1.251 177.622 176.519 -0.246 0.000 1.279 157 W CA -0.504 56.828 57.345 -0.021 0.000 1.259 157 W CB 0.636 30.079 29.460 -0.028 0.000 1.133 157 W HN 0.815 nan 8.180 nan 0.000 0.592 158 S N 1.982 117.441 115.700 -0.402 0.000 2.593 158 S HA 0.115 4.583 4.470 -0.004 0.000 0.269 158 S C -1.417 172.910 174.600 -0.455 0.000 1.334 158 S CA -1.010 56.420 58.200 -1.283 0.000 1.015 158 S CB 0.890 63.255 63.200 -1.392 0.000 0.912 158 S HN 0.414 nan 8.310 nan 0.000 0.541 159 P HA 0.042 nan 4.420 nan 0.000 0.222 159 P C -0.098 177.142 177.300 -0.099 0.000 1.147 159 P CA 0.674 63.718 63.100 -0.092 0.000 0.790 159 P CB 0.007 31.698 31.700 -0.014 0.000 0.780 160 V N -1.342 118.465 119.914 -0.178 0.000 2.925 160 V HA 0.627 4.745 4.120 -0.004 0.000 0.311 160 V C 0.770 176.747 176.094 -0.196 0.000 1.104 160 V CA 0.081 62.295 62.300 -0.143 0.000 0.954 160 V CB 1.103 32.856 31.823 -0.118 0.000 1.022 160 V HN 0.446 nan 8.190 nan 0.000 0.427 161 G N 2.958 111.663 108.800 -0.157 0.000 2.509 161 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.259 161 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.259 161 G C 0.147 174.938 174.900 -0.182 0.000 1.169 161 G CA 0.577 45.547 45.100 -0.216 0.000 0.953 161 G HN 1.823 nan 8.290 nan 0.000 0.563 162 H N -0.331 118.731 119.070 -0.015 0.000 3.038 162 H HA 0.420 4.973 4.556 -0.004 0.000 0.238 162 H C 0.313 175.805 175.328 0.273 0.000 1.246 162 H CA -0.115 55.985 56.048 0.087 0.000 0.966 162 H CB -0.175 29.626 29.762 0.064 0.000 2.394 162 H HN 0.520 nan 8.280 nan 0.000 0.633 163 K N 1.571 121.992 120.400 0.035 0.000 2.219 163 K HA 0.482 4.800 4.320 -0.004 0.000 0.258 163 K C -0.419 176.276 176.600 0.159 0.000 1.008 163 K CA -0.290 56.023 56.287 0.043 0.000 0.928 163 K CB 1.507 33.877 32.500 -0.217 0.000 0.983 163 K HN 0.133 nan 8.250 nan 0.000 0.484 164 L N 0.858 122.204 121.223 0.207 0.000 2.422 164 L HA 0.566 4.903 4.340 -0.004 0.000 0.264 164 L C -1.120 175.958 176.870 0.346 0.000 0.984 164 L CA -0.829 54.095 54.840 0.141 0.000 0.819 164 L CB 2.208 44.181 42.059 -0.143 0.000 1.330 164 L HN 0.710 nan 8.230 nan 0.000 0.410 165 A N 2.522 125.545 122.820 0.339 0.000 2.374 165 A HA 0.827 5.144 4.320 -0.004 0.000 0.305 165 A C -1.603 176.033 177.584 0.088 0.000 1.053 165 A CA -0.377 51.746 52.037 0.144 0.000 0.726 165 A CB 1.117 20.102 19.000 -0.025 0.000 1.229 165 A HN 0.638 nan 8.150 nan 0.000 0.431 166 Y N -0.473 119.799 120.300 -0.047 0.000 2.615 166 Y HA 0.791 5.339 4.550 -0.004 0.000 0.341 166 Y C -1.075 174.844 175.900 0.032 0.000 1.089 166 Y CA -1.661 56.393 58.100 -0.076 0.000 1.049 166 Y CB 1.168 39.512 38.460 -0.193 0.000 1.296 166 Y HN 0.372 nan 8.280 nan 0.000 0.470 167 V N 1.827 121.874 119.914 0.222 0.000 2.448 167 V HA 0.358 4.476 4.120 -0.004 0.000 0.295 167 V C -1.472 174.838 176.094 0.359 0.000 1.025 167 V CA -0.613 61.787 62.300 0.167 0.000 0.859 167 V CB 1.296 33.140 31.823 0.034 0.000 0.988 167 V HN 0.868 nan 8.190 nan 0.000 0.431 168 W N 5.103 126.508 121.300 0.175 0.000 3.042 168 W HA 0.469 5.127 4.660 -0.004 0.000 0.337 168 W C 0.253 176.834 176.519 0.103 0.000 1.086 168 W CA -0.779 56.643 57.345 0.128 0.000 1.236 168 W CB 1.196 30.700 29.460 0.073 0.000 1.381 168 W HN 0.794 nan 8.180 nan 0.000 0.472 169 N N 5.100 123.407 118.700 -0.656 0.000 2.735 169 N HA -0.330 4.407 4.740 -0.004 0.000 0.248 169 N C -0.016 175.308 175.510 -0.308 0.000 1.083 169 N CA 0.950 53.611 53.050 -0.649 0.000 0.703 169 N CB -0.952 36.883 38.487 -1.085 0.000 1.005 169 N HN 0.722 nan 8.380 nan 0.000 0.550 170 N N -1.504 117.091 118.700 -0.175 0.000 2.828 170 N HA -0.152 4.585 4.740 -0.004 0.000 0.248 170 N C -1.436 173.991 175.510 -0.139 0.000 1.044 170 N CA 1.675 54.647 53.050 -0.130 0.000 0.851 170 N CB -0.496 37.874 38.487 -0.194 0.000 1.136 170 N HN 0.535 nan 8.380 nan 0.000 0.572 171 D N -0.223 120.097 120.400 -0.133 0.000 2.433 171 D HA 0.500 5.137 4.640 -0.004 0.000 0.236 171 D C 0.437 176.543 176.300 -0.324 0.000 1.026 171 D CA -0.449 53.383 54.000 -0.280 0.000 0.884 171 D CB 1.389 41.960 40.800 -0.383 0.000 1.384 171 D HN -0.014 nan 8.370 nan 0.000 0.477 172 I N 1.456 121.672 120.570 -0.591 0.000 2.440 172 I HA 0.261 4.428 4.170 -0.004 0.000 0.294 172 I C -0.717 174.887 176.117 -0.856 0.000 0.995 172 I CA -0.465 60.472 61.300 -0.605 0.000 1.306 172 I CB 0.633 38.197 38.000 -0.727 0.000 1.407 172 I HN 0.165 nan 8.210 nan 0.000 0.501 173 Y N 3.842 123.751 120.300 -0.652 0.000 2.512 173 Y HA 0.625 5.173 4.550 -0.004 0.000 0.348 173 Y C -0.423 175.128 175.900 -0.582 0.000 0.990 173 Y CA -0.909 56.766 58.100 -0.709 0.000 1.033 173 Y CB 2.125 39.901 38.460 -1.140 0.000 1.259 173 Y HN 0.104 nan 8.280 nan 0.000 0.461 174 V N 2.923 122.769 119.914 -0.114 0.000 2.588 174 V HA 0.473 4.590 4.120 -0.004 0.000 0.304 174 V C -0.900 175.332 176.094 0.230 0.000 1.042 174 V CA -1.401 60.937 62.300 0.063 0.000 0.877 174 V CB 1.996 33.870 31.823 0.084 0.000 0.996 174 V HN 0.625 nan 8.190 nan 0.000 0.425 175 K N 4.372 124.919 120.400 0.244 0.000 2.274 175 K HA 0.537 4.855 4.320 -0.004 0.000 0.262 175 K C 0.252 176.997 176.600 0.242 0.000 0.961 175 K CA -0.791 55.635 56.287 0.233 0.000 0.833 175 K CB 2.150 34.740 32.500 0.151 0.000 1.102 175 K HN 0.399 nan 8.250 nan 0.000 0.436 176 I N 1.031 121.762 120.570 0.269 0.000 2.480 176 I HA -0.024 4.144 4.170 -0.004 0.000 0.251 176 I C 0.298 176.535 176.117 0.199 0.000 1.124 176 I CA 1.327 62.752 61.300 0.208 0.000 1.444 176 I CB -0.196 37.930 38.000 0.210 0.000 1.098 176 I HN 0.577 nan 8.210 nan 0.000 0.428 177 E N -0.078 120.225 120.200 0.171 0.000 2.272 177 E HA 0.284 4.631 4.350 -0.004 0.000 0.269 177 E C -1.901 174.693 176.600 -0.009 0.000 0.877 177 E CA -2.005 54.463 56.400 0.113 0.000 0.755 177 E CB 1.911 31.671 29.700 0.100 0.000 1.192 177 E HN -0.174 nan 8.360 nan 0.000 0.422 178 P HA -0.198 nan 4.420 nan 0.000 0.217 178 P C 0.800 178.032 177.300 -0.113 0.000 1.151 178 P CA 1.492 64.452 63.100 -0.233 0.000 0.849 178 P CB 0.300 31.636 31.700 -0.608 0.000 0.787 179 N N -1.453 117.204 118.700 -0.071 0.000 2.236 179 N HA 0.021 4.759 4.740 -0.004 0.000 0.196 179 N C 0.127 175.626 175.510 -0.018 0.000 1.114 179 N CA 0.174 53.209 53.050 -0.024 0.000 0.859 179 N CB -0.155 38.338 38.487 0.010 0.000 0.982 179 N HN 0.177 nan 8.380 nan 0.000 0.493 180 L N 0.601 121.816 121.223 -0.014 0.000 2.358 180 L HA 0.521 4.859 4.340 -0.004 0.000 0.268 180 L C -2.223 174.616 176.870 -0.051 0.000 1.032 180 L CA -2.219 52.612 54.840 -0.015 0.000 0.805 180 L CB 1.106 43.179 42.059 0.023 0.000 1.253 180 L HN -0.217 nan 8.230 nan 0.000 0.452 181 P HA 0.026 nan 4.420 nan 0.000 0.267 181 P C -0.854 176.311 177.300 -0.224 0.000 1.200 181 P CA 0.116 63.124 63.100 -0.154 0.000 0.772 181 P CB 0.568 32.161 31.700 -0.179 0.000 0.855 182 S N 1.109 116.715 115.700 -0.157 0.000 2.617 182 S HA 0.339 4.807 4.470 -0.004 0.000 0.269 182 S C -0.583 173.880 174.600 -0.227 0.000 1.292 182 S CA -0.097 58.054 58.200 -0.081 0.000 1.010 182 S CB 0.033 63.279 63.200 0.077 0.000 0.944 182 S HN 0.247 nan 8.310 nan 0.000 0.536 183 Y N 0.968 121.299 120.300 0.051 0.000 2.331 183 Y HA 0.417 4.965 4.550 -0.004 0.000 0.338 183 Y C 0.575 176.408 175.900 -0.112 0.000 0.976 183 Y CA -0.692 57.414 58.100 0.011 0.000 1.137 183 Y CB 0.835 39.298 38.460 0.005 0.000 1.172 183 Y HN 0.509 nan 8.280 nan 0.000 0.478 184 R N 3.343 123.785 120.500 -0.096 0.000 2.438 184 R HA 0.259 4.597 4.340 -0.004 0.000 0.287 184 R C 0.074 175.985 176.300 -0.647 0.000 1.077 184 R CA -0.040 55.649 56.100 -0.684 0.000 1.034 184 R CB 0.396 30.155 30.300 -0.901 0.000 0.993 184 R HN 0.770 nan 8.270 nan 0.000 0.459 185 I N 2.037 122.138 120.570 -0.782 0.000 3.339 185 I HA 0.025 4.192 4.170 -0.004 0.000 0.285 185 I C 0.831 176.672 176.117 -0.460 0.000 1.201 185 I CA 0.729 61.739 61.300 -0.483 0.000 1.434 185 I CB -0.300 37.396 38.000 -0.507 0.000 1.152 185 I HN 0.695 nan 8.210 nan 0.000 0.443 186 T N -4.026 110.085 114.554 -0.738 0.000 2.906 186 T HA 0.395 4.743 4.350 -0.004 0.000 0.295 186 T C -0.169 174.200 174.700 -0.553 0.000 1.061 186 T CA -0.526 61.318 62.100 -0.426 0.000 1.000 186 T CB 2.286 70.906 68.868 -0.413 0.000 1.103 186 T HN 0.205 nan 8.240 nan 0.000 0.486 187 W N 0.548 121.735 121.300 -0.189 0.000 2.534 187 W HA 0.104 4.762 4.660 -0.004 0.000 0.339 187 W C 1.631 178.091 176.519 -0.098 0.000 0.961 187 W CA 0.179 57.449 57.345 -0.126 0.000 1.545 187 W CB 0.543 29.951 29.460 -0.088 0.000 1.104 187 W HN 0.950 nan 8.180 nan 0.000 0.538 188 T N -2.026 112.570 114.554 0.070 0.000 3.100 188 T HA 0.139 4.486 4.350 -0.004 0.000 0.253 188 T C 1.304 175.989 174.700 -0.024 0.000 1.118 188 T CA 0.344 62.463 62.100 0.031 0.000 1.058 188 T CB -0.124 68.760 68.868 0.028 0.000 0.953 188 T HN -0.033 nan 8.240 nan 0.000 0.515 189 G N 1.313 110.065 108.800 -0.080 0.000 2.187 189 G HA2 0.273 4.231 3.960 -0.004 0.000 0.239 189 G HA3 0.273 4.231 3.960 -0.004 0.000 0.239 189 G C -0.538 174.291 174.900 -0.119 0.000 1.200 189 G CA -0.282 44.746 45.100 -0.119 0.000 0.888 189 G HN 0.564 nan 8.290 nan 0.000 0.482 190 K N 1.968 122.276 120.400 -0.153 0.000 2.619 190 K HA 0.136 4.454 4.320 -0.004 0.000 0.251 190 K C -0.165 176.304 176.600 -0.219 0.000 0.987 190 K CA -0.651 55.549 56.287 -0.145 0.000 0.844 190 K CB 1.489 33.939 32.500 -0.083 0.000 1.237 190 K HN 0.681 nan 8.250 nan 0.000 0.447 191 E N 3.466 123.546 120.200 -0.199 0.000 2.765 191 E HA -0.169 4.178 4.350 -0.004 0.000 0.256 191 E C -0.572 175.922 176.600 -0.177 0.000 0.935 191 E CA 1.058 57.337 56.400 -0.201 0.000 0.954 191 E CB 0.234 29.856 29.700 -0.130 0.000 0.908 191 E HN 0.637 nan 8.360 nan 0.000 0.500 192 D N 2.563 122.827 120.400 -0.225 0.000 3.059 192 D HA -0.239 4.399 4.640 -0.004 0.000 0.213 192 D C 0.562 176.860 176.300 -0.003 0.000 1.144 192 D CA 1.329 55.313 54.000 -0.026 0.000 0.975 192 D CB -0.508 40.330 40.800 0.062 0.000 1.125 192 D HN 0.428 nan 8.370 nan 0.000 0.412 193 I N -0.979 119.497 120.570 -0.158 0.000 3.623 193 I HA 0.109 4.277 4.170 -0.004 0.000 0.253 193 I C 0.779 176.918 176.117 0.037 0.000 1.144 193 I CA 0.423 61.723 61.300 -0.000 0.000 1.461 193 I CB 0.134 38.130 38.000 -0.007 0.000 1.575 193 I HN -0.130 nan 8.210 nan 0.000 0.445 194 I N 1.642 122.156 120.570 -0.093 0.000 2.406 194 I HA 0.272 4.439 4.170 -0.004 0.000 0.290 194 I C -1.259 174.819 176.117 -0.064 0.000 0.999 194 I CA -0.587 60.734 61.300 0.034 0.000 1.124 194 I CB 0.962 38.977 38.000 0.026 0.000 1.289 194 I HN 0.042 nan 8.210 nan 0.000 0.441 195 Y N 4.615 125.000 120.300 0.141 0.000 2.328 195 Y HA 0.403 4.951 4.550 -0.004 0.000 0.333 195 Y C 0.351 176.303 175.900 0.086 0.000 0.958 195 Y CA -0.786 57.397 58.100 0.138 0.000 1.167 195 Y CB 1.084 39.704 38.460 0.267 0.000 1.151 195 Y HN 0.412 nan 8.280 nan 0.000 0.470 196 N N 2.080 120.837 118.700 0.094 0.000 2.424 196 N HA 0.347 5.085 4.740 -0.004 0.000 0.271 196 N C 0.874 176.316 175.510 -0.114 0.000 0.985 196 N CA 0.461 53.494 53.050 -0.028 0.000 0.921 196 N CB 1.892 40.267 38.487 -0.186 0.000 1.149 196 N HN 0.977 nan 8.380 nan 0.000 0.492 197 G N 1.530 110.271 108.800 -0.099 0.000 2.184 197 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.264 197 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.264 197 G C 0.125 174.847 174.900 -0.298 0.000 0.975 197 G CA 0.867 45.828 45.100 -0.232 0.000 0.642 197 G HN 0.678 nan 8.290 nan 0.000 0.536 198 I N -2.061 118.415 120.570 -0.157 0.000 2.865 198 I HA 0.803 4.970 4.170 -0.004 0.000 0.302 198 I C 0.322 176.437 176.117 -0.004 0.000 1.140 198 I CA -0.661 60.441 61.300 -0.330 0.000 1.021 198 I CB 1.952 39.599 38.000 -0.587 0.000 1.233 198 I HN 0.177 nan 8.210 nan 0.000 0.427 199 T N -0.373 114.094 114.554 -0.145 0.000 2.847 199 T HA 0.398 4.745 4.350 -0.004 0.000 0.279 199 T C -0.187 174.264 174.700 -0.416 0.000 0.984 199 T CA -0.566 61.325 62.100 -0.349 0.000 0.988 199 T CB 1.210 69.966 68.868 -0.187 0.000 1.040 199 T HN 0.781 nan 8.240 nan 0.000 0.528 200 D N -0.442 119.512 120.400 -0.744 0.000 2.511 200 D HA 0.078 4.715 4.640 -0.004 0.000 0.276 200 D C 0.916 177.141 176.300 -0.126 0.000 1.220 200 D CA -1.151 52.424 54.000 -0.708 0.000 1.077 200 D CB 0.031 40.411 40.800 -0.701 0.000 1.126 200 D HN 0.696 nan 8.370 nan 0.000 0.583 201 W N -0.027 121.216 121.300 -0.094 0.000 2.333 201 W HA -0.191 4.466 4.660 -0.004 0.000 0.316 201 W C 2.123 178.531 176.519 -0.184 0.000 1.215 201 W CA 2.093 59.372 57.345 -0.110 0.000 1.278 201 W CB -0.377 28.953 29.460 -0.218 0.000 1.154 201 W HN 0.175 nan 8.180 nan 0.000 0.486 202 V N -0.145 119.844 119.914 0.125 0.000 2.548 202 V HA -0.281 3.837 4.120 -0.004 0.000 0.249 202 V C 1.841 177.760 176.094 -0.292 0.000 1.055 202 V CA 1.903 64.156 62.300 -0.077 0.000 1.065 202 V CB -0.718 31.063 31.823 -0.069 0.000 0.681 202 V HN 0.288 nan 8.190 nan 0.000 0.462 203 Y N 0.628 120.747 120.300 -0.301 0.000 2.242 203 Y HA -0.172 4.375 4.550 -0.004 0.000 0.291 203 Y C 2.582 178.368 175.900 -0.191 0.000 1.137 203 Y CA 2.123 60.043 58.100 -0.300 0.000 1.181 203 Y CB -0.031 38.112 38.460 -0.528 0.000 0.989 203 Y HN 0.392 nan 8.280 nan 0.000 0.527 204 E N 0.321 120.475 120.200 -0.076 0.000 2.047 204 E HA -0.280 4.067 4.350 -0.004 0.000 0.191 204 E C 2.000 178.551 176.600 -0.082 0.000 0.987 204 E CA 1.522 57.912 56.400 -0.015 0.000 0.799 204 E CB -0.000 29.704 29.700 0.007 0.000 0.752 204 E HN 0.439 nan 8.360 nan 0.000 0.449 205 E N 0.243 120.199 120.200 -0.406 0.000 2.051 205 E HA -0.145 4.202 4.350 -0.004 0.000 0.189 205 E C 1.639 178.113 176.600 -0.209 0.000 0.979 205 E CA 1.531 57.679 56.400 -0.420 0.000 0.803 205 E CB 0.177 29.272 29.700 -1.009 0.000 0.761 205 E HN 0.235 nan 8.360 nan 0.000 0.451 206 E N -0.674 119.377 120.200 -0.248 0.000 2.447 206 E HA 0.084 4.432 4.350 -0.004 0.000 0.204 206 E C 1.735 178.188 176.600 -0.244 0.000 0.977 206 E CA 0.360 56.661 56.400 -0.165 0.000 0.950 206 E CB 1.043 30.648 29.700 -0.160 0.000 0.975 206 E HN 0.210 nan 8.360 nan 0.000 0.496 207 V N -0.417 119.294 119.914 -0.340 0.000 2.721 207 V HA 0.052 4.170 4.120 -0.004 0.000 0.236 207 V C 1.463 177.298 176.094 -0.430 0.000 1.116 207 V CA 0.754 62.759 62.300 -0.492 0.000 1.148 207 V CB -0.288 31.073 31.823 -0.769 0.000 0.886 207 V HN 0.018 nan 8.190 nan 0.000 0.490 208 F N 0.430 120.390 119.950 0.018 0.000 2.746 208 F HA 0.316 4.840 4.527 -0.004 0.000 0.297 208 F C 1.611 177.383 175.800 -0.046 0.000 1.113 208 F CA 0.208 58.235 58.000 0.045 0.000 1.367 208 F CB -0.225 38.846 39.000 0.119 0.000 1.111 208 F HN 0.059 nan 8.300 nan 0.000 0.590 209 S N 0.441 116.172 115.700 0.051 0.000 3.581 209 S HA -0.024 4.444 4.470 -0.004 0.000 0.354 209 S C 0.074 174.278 174.600 -0.660 0.000 1.059 209 S CA 0.463 58.581 58.200 -0.136 0.000 1.060 209 S CB -1.587 61.585 63.200 -0.048 0.000 0.908 209 S HN 0.644 nan 8.310 nan 0.000 0.475 210 A N -0.676 121.978 122.820 -0.278 0.000 2.608 210 A HA 0.695 5.012 4.320 -0.004 0.000 0.292 210 A C -0.329 177.232 177.584 -0.037 0.000 1.066 210 A CA -0.435 51.445 52.037 -0.262 0.000 0.676 210 A CB 0.331 19.209 19.000 -0.203 0.000 1.277 210 A HN 0.352 nan 8.150 nan 0.000 0.413 211 Y N 1.365 121.510 120.300 -0.258 0.000 2.397 211 Y HA 0.228 4.775 4.550 -0.004 0.000 0.292 211 Y C 1.467 177.071 175.900 -0.492 0.000 1.115 211 Y CA 1.079 59.025 58.100 -0.258 0.000 1.208 211 Y CB 0.019 38.369 38.460 -0.184 0.000 1.046 211 Y HN 0.650 nan 8.280 nan 0.000 0.552 212 S N 0.574 115.728 115.700 -0.911 0.000 2.549 212 S HA 0.475 4.943 4.470 -0.004 0.000 0.279 212 S C 0.280 174.323 174.600 -0.929 0.000 1.321 212 S CA 0.121 57.553 58.200 -1.281 0.000 1.054 212 S CB 0.453 62.547 63.200 -1.842 0.000 0.899 212 S HN 0.436 nan 8.310 nan 0.000 0.497 213 A N 4.563 126.844 122.820 -0.899 0.000 2.795 213 A HA 0.533 4.851 4.320 -0.004 0.000 0.282 213 A C -0.817 176.030 177.584 -1.228 0.000 0.964 213 A CA -0.614 50.855 52.037 -0.946 0.000 1.045 213 A CB -0.443 18.447 19.000 -0.184 0.000 1.174 213 A HN 0.845 nan 8.150 nan 0.000 0.493 214 L N -4.875 115.434 121.223 -1.523 0.000 2.434 214 L HA 0.886 5.224 4.340 -0.004 0.000 0.260 214 L C -1.363 174.942 176.870 -0.941 0.000 0.983 214 L CA -1.212 53.064 54.840 -0.940 0.000 0.820 214 L CB 1.073 42.844 42.059 -0.480 0.000 1.361 214 L HN 0.223 nan 8.230 nan 0.000 0.410 215 W N 1.570 122.896 121.300 0.044 0.000 2.687 215 W HA 0.329 4.987 4.660 -0.004 0.000 0.328 215 W C -1.487 175.255 176.519 0.372 0.000 1.012 215 W CA -0.756 56.734 57.345 0.243 0.000 1.262 215 W CB 1.497 31.146 29.460 0.315 0.000 1.331 215 W HN 0.617 nan 8.180 nan 0.000 0.433 216 W N 2.529 124.039 121.300 0.350 0.000 2.190 216 W HA 0.208 4.865 4.660 -0.004 0.000 0.330 216 W C 1.340 177.724 176.519 -0.225 0.000 1.299 216 W CA 0.401 57.823 57.345 0.129 0.000 1.215 216 W CB 0.782 30.283 29.460 0.068 0.000 1.147 216 W HN 0.187 nan 8.180 nan 0.000 0.563 217 S N 2.637 118.111 115.700 -0.376 0.000 2.600 217 S HA 0.190 4.658 4.470 -0.004 0.000 0.265 217 S C -1.745 172.574 174.600 -0.468 0.000 1.325 217 S CA -1.010 56.360 58.200 -1.384 0.000 1.002 217 S CB 0.973 63.385 63.200 -1.314 0.000 0.921 217 S HN 0.286 nan 8.310 nan 0.000 0.554 218 P HA -0.201 nan 4.420 nan 0.000 0.217 218 P C 0.914 178.166 177.300 -0.080 0.000 1.162 218 P CA 1.901 64.944 63.100 -0.095 0.000 0.901 218 P CB -0.225 31.463 31.700 -0.019 0.000 0.793 219 N N -2.236 116.405 118.700 -0.099 0.000 2.270 219 N HA 0.131 4.869 4.740 -0.004 0.000 0.198 219 N C 1.078 176.506 175.510 -0.137 0.000 1.117 219 N CA 0.621 53.613 53.050 -0.097 0.000 0.845 219 N CB -0.658 37.785 38.487 -0.073 0.000 0.980 219 N HN 0.230 nan 8.380 nan 0.000 0.486 220 G N -1.140 107.586 108.800 -0.124 0.000 2.176 220 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.253 220 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.253 220 G C 0.970 175.894 174.900 0.041 0.000 0.979 220 G CA 0.680 45.725 45.100 -0.092 0.000 0.641 220 G HN 0.366 nan 8.290 nan 0.000 0.530 221 T N 0.147 114.641 114.554 -0.101 0.000 2.701 221 T HA 0.195 4.542 4.350 -0.004 0.000 0.263 221 T C 0.912 175.471 174.700 -0.236 0.000 1.040 221 T CA 1.352 63.298 62.100 -0.257 0.000 1.147 221 T CB -0.111 68.441 68.868 -0.525 0.000 0.865 221 T HN 0.290 nan 8.240 nan 0.000 0.426 222 F N 0.303 120.279 119.950 0.044 0.000 2.399 222 F HA 0.620 5.145 4.527 -0.004 0.000 0.328 222 F C -0.151 175.720 175.800 0.120 0.000 1.084 222 F CA -1.574 56.491 58.000 0.110 0.000 1.053 222 F CB 0.947 40.079 39.000 0.220 0.000 1.209 222 F HN -0.090 nan 8.300 nan 0.000 0.502 223 L N 2.505 123.891 121.223 0.273 0.000 2.372 223 L HA 0.795 5.133 4.340 -0.004 0.000 0.274 223 L C -0.670 176.300 176.870 0.166 0.000 0.988 223 L CA -0.478 54.346 54.840 -0.027 0.000 0.833 223 L CB 0.802 42.572 42.059 -0.483 0.000 1.236 223 L HN 0.673 nan 8.230 nan 0.000 0.410 224 A N 4.509 127.496 122.820 0.279 0.000 2.295 224 A HA 0.852 5.170 4.320 -0.004 0.000 0.318 224 A C -1.419 176.257 177.584 0.154 0.000 1.134 224 A CA -0.218 51.864 52.037 0.074 0.000 0.827 224 A CB 0.749 19.861 19.000 0.186 0.000 1.136 224 A HN 0.938 nan 8.150 nan 0.000 0.493 225 Y N -2.443 117.676 120.300 -0.303 0.000 2.677 225 Y HA 0.720 5.268 4.550 -0.004 0.000 0.334 225 Y C -0.469 175.349 175.900 -0.137 0.000 1.196 225 Y CA -0.883 57.145 58.100 -0.119 0.000 1.059 225 Y CB 0.690 39.012 38.460 -0.230 0.000 1.315 225 Y HN 1.008 nan 8.280 nan 0.000 0.455 226 A N 1.819 124.730 122.820 0.152 0.000 2.337 226 A HA 0.722 5.040 4.320 -0.004 0.000 0.331 226 A C -1.250 176.193 177.584 -0.235 0.000 1.137 226 A CA -0.842 51.133 52.037 -0.105 0.000 0.807 226 A CB 1.831 20.699 19.000 -0.221 0.000 1.250 226 A HN 0.810 nan 8.150 nan 0.000 0.468 227 Q N 1.100 120.691 119.800 -0.349 0.000 2.321 227 Q HA 0.603 4.940 4.340 -0.004 0.000 0.270 227 Q C -2.085 173.673 176.000 -0.404 0.000 1.032 227 Q CA -0.368 55.331 55.803 -0.173 0.000 0.784 227 Q CB 1.059 29.914 28.738 0.195 0.000 1.264 227 Q HN 0.590 nan 8.270 nan 0.000 0.448 228 F N 2.322 122.367 119.950 0.159 0.000 2.443 228 F HA 0.418 4.942 4.527 -0.004 0.000 0.335 228 F C 0.409 176.360 175.800 0.250 0.000 1.104 228 F CA -0.925 57.154 58.000 0.131 0.000 1.013 228 F CB 1.390 40.388 39.000 -0.004 0.000 1.136 228 F HN 0.437 nan 8.300 nan 0.000 0.470 229 N N 2.001 120.918 118.700 0.363 0.000 2.518 229 N HA 0.215 4.953 4.740 -0.004 0.000 0.254 229 N C -0.895 174.789 175.510 0.290 0.000 0.979 229 N CA -0.327 52.896 53.050 0.289 0.000 0.930 229 N CB 0.983 39.587 38.487 0.195 0.000 1.152 229 N HN 0.560 nan 8.380 nan 0.000 0.505 230 D N 1.360 121.954 120.400 0.322 0.000 2.388 230 D HA 0.117 4.755 4.640 -0.004 0.000 0.221 230 D C 1.218 177.635 176.300 0.193 0.000 1.133 230 D CA 0.118 54.286 54.000 0.279 0.000 0.831 230 D CB 0.540 41.566 40.800 0.376 0.000 0.962 230 D HN 0.460 nan 8.370 nan 0.000 0.502 231 T N 0.473 115.121 114.554 0.156 0.000 2.649 231 T HA -0.232 4.115 4.350 -0.004 0.000 0.268 231 T C 1.336 176.091 174.700 0.091 0.000 1.036 231 T CA 1.374 63.538 62.100 0.107 0.000 1.157 231 T CB -0.068 68.852 68.868 0.088 0.000 0.861 231 T HN 0.350 nan 8.240 nan 0.000 0.445 232 E N 0.259 120.516 120.200 0.094 0.000 2.476 232 E HA 0.177 4.524 4.350 -0.004 0.000 0.196 232 E C -0.363 176.286 176.600 0.083 0.000 1.029 232 E CA -0.226 56.220 56.400 0.076 0.000 0.896 232 E CB 0.584 30.322 29.700 0.063 0.000 1.012 232 E HN 0.219 nan 8.360 nan 0.000 0.475 233 V N 3.710 123.688 119.914 0.107 0.000 2.508 233 V HA 0.084 4.201 4.120 -0.004 0.000 0.281 233 V C -2.011 174.140 176.094 0.096 0.000 1.041 233 V CA -1.406 60.961 62.300 0.111 0.000 1.016 233 V CB 0.332 32.242 31.823 0.145 0.000 0.984 233 V HN 0.031 nan 8.190 nan 0.000 0.478 234 P HA 0.247 nan 4.420 nan 0.000 0.269 234 P C -0.735 176.600 177.300 0.058 0.000 1.215 234 P CA -0.212 62.923 63.100 0.059 0.000 0.780 234 P CB 0.498 32.230 31.700 0.053 0.000 0.898 235 L N 2.273 123.507 121.223 0.018 0.000 2.309 235 L HA 0.459 4.796 4.340 -0.004 0.000 0.282 235 L C 0.322 177.136 176.870 -0.094 0.000 1.036 235 L CA -0.941 53.890 54.840 -0.014 0.000 0.806 235 L CB 1.028 43.073 42.059 -0.023 0.000 1.220 235 L HN 0.293 nan 8.230 nan 0.000 0.429 236 I N 2.338 122.803 120.570 -0.175 0.000 2.396 236 I HA 0.274 4.441 4.170 -0.004 0.000 0.292 236 I C -0.399 175.549 176.117 -0.281 0.000 0.999 236 I CA 0.177 61.271 61.300 -0.344 0.000 1.310 236 I CB 0.895 38.437 38.000 -0.762 0.000 1.404 236 I HN 0.577 nan 8.210 nan 0.000 0.496 237 E N 7.392 127.447 120.200 -0.243 0.000 2.234 237 E HA 0.509 4.857 4.350 -0.004 0.000 0.266 237 E C -1.798 174.709 176.600 -0.154 0.000 0.877 237 E CA -0.582 55.671 56.400 -0.245 0.000 0.758 237 E CB 2.079 31.678 29.700 -0.169 0.000 1.170 237 E HN 0.591 nan 8.360 nan 0.000 0.415 238 Y N -1.733 118.480 120.300 -0.145 0.000 2.609 238 Y HA 0.550 5.097 4.550 -0.004 0.000 0.336 238 Y C -0.729 175.098 175.900 -0.120 0.000 1.129 238 Y CA -1.242 56.778 58.100 -0.133 0.000 1.040 238 Y CB 0.864 39.251 38.460 -0.122 0.000 1.310 238 Y HN 0.213 nan 8.280 nan 0.000 0.460 239 S N 1.726 117.430 115.700 0.006 0.000 2.601 239 S HA 0.527 4.994 4.470 -0.004 0.000 0.271 239 S C -1.461 173.001 174.600 -0.229 0.000 1.305 239 S CA -0.404 57.657 58.200 -0.232 0.000 1.022 239 S CB 0.698 63.609 63.200 -0.481 0.000 0.940 239 S HN 0.547 nan 8.310 nan 0.000 0.525 240 F N 1.879 121.552 119.950 -0.462 0.000 2.539 240 F HA 0.421 4.946 4.527 -0.004 0.000 0.328 240 F C -0.346 175.208 175.800 -0.410 0.000 1.148 240 F CA -0.911 56.910 58.000 -0.299 0.000 0.940 240 F CB 0.778 39.745 39.000 -0.054 0.000 1.194 240 F HN 0.650 nan 8.300 nan 0.000 0.438 241 Y N 2.764 122.852 120.300 -0.355 0.000 2.420 241 Y HA 0.110 4.657 4.550 -0.004 0.000 0.292 241 Y C 1.764 177.576 175.900 -0.146 0.000 1.119 241 Y CA 1.117 59.096 58.100 -0.201 0.000 1.229 241 Y CB -0.562 37.774 38.460 -0.206 0.000 1.026 241 Y HN 0.738 nan 8.280 nan 0.000 0.554 242 S N -0.360 115.211 115.700 -0.215 0.000 3.443 242 S HA -0.222 4.245 4.470 -0.004 0.000 0.635 242 S C -0.547 174.090 174.600 0.062 0.000 2.555 242 S CA 0.268 58.512 58.200 0.072 0.000 2.778 242 S CB -1.199 62.160 63.200 0.266 0.000 0.331 242 S HN 0.464 nan 8.310 nan 0.000 1.765 243 D N 1.614 122.074 120.400 0.099 0.000 2.382 243 D HA 0.146 4.783 4.640 -0.004 0.000 0.240 243 D C 1.356 177.687 176.300 0.051 0.000 1.146 243 D CA 0.329 54.369 54.000 0.067 0.000 0.897 243 D CB 0.313 41.154 40.800 0.070 0.000 1.197 243 D HN 0.634 nan 8.370 nan 0.000 0.432 244 E N 0.618 120.837 120.200 0.031 0.000 2.219 244 E HA -0.228 4.120 4.350 -0.004 0.000 0.198 244 E C 1.500 178.111 176.600 0.019 0.000 0.998 244 E CA 1.231 57.641 56.400 0.017 0.000 0.818 244 E CB 0.176 29.879 29.700 0.005 0.000 0.741 244 E HN 0.440 nan 8.360 nan 0.000 0.477 245 S N 0.143 115.861 115.700 0.030 0.000 2.447 245 S HA -0.123 4.345 4.470 -0.004 0.000 0.233 245 S C 0.933 175.556 174.600 0.038 0.000 1.006 245 S CA -0.043 58.174 58.200 0.030 0.000 0.957 245 S CB -0.194 63.027 63.200 0.034 0.000 0.773 245 S HN 0.232 nan 8.310 nan 0.000 0.507 246 L N 2.629 123.884 121.223 0.054 0.000 2.433 246 L HA 0.262 4.599 4.340 -0.004 0.000 0.275 246 L C 1.409 178.309 176.870 0.050 0.000 1.128 246 L CA 0.171 55.053 54.840 0.071 0.000 0.875 246 L CB 0.482 42.600 42.059 0.098 0.000 1.171 246 L HN 0.286 nan 8.230 nan 0.000 0.463 247 Q N 3.968 123.796 119.800 0.047 0.000 2.046 247 Q HA -0.091 4.247 4.340 -0.004 0.000 0.200 247 Q C -0.460 175.447 176.000 -0.155 0.000 0.975 247 Q CA 1.354 57.126 55.803 -0.052 0.000 0.836 247 Q CB 0.096 28.817 28.738 -0.029 0.000 0.896 247 Q HN 0.681 nan 8.270 nan 0.000 0.428 248 Y N 0.781 121.097 120.300 0.026 0.000 2.341 248 Y HA 0.372 4.920 4.550 -0.004 0.000 0.337 248 Y C -2.014 173.900 175.900 0.023 0.000 1.014 248 Y CA -2.880 55.233 58.100 0.021 0.000 1.111 248 Y CB 1.273 39.737 38.460 0.007 0.000 1.194 248 Y HN 0.187 nan 8.280 nan 0.000 0.462 249 P HA 0.038 nan 4.420 nan 0.000 0.269 249 P C -0.789 176.529 177.300 0.030 0.000 1.215 249 P CA -0.549 62.579 63.100 0.047 0.000 0.780 249 P CB 0.702 32.381 31.700 -0.035 0.000 0.898 250 K N 0.974 121.378 120.400 0.006 0.000 2.118 250 K HA 0.336 4.654 4.320 -0.004 0.000 0.267 250 K C -0.763 175.802 176.600 -0.058 0.000 0.991 250 K CA -0.326 55.965 56.287 0.006 0.000 0.916 250 K CB 0.539 33.072 32.500 0.055 0.000 1.041 250 K HN 0.311 nan 8.250 nan 0.000 0.455 251 T N 3.108 117.612 114.554 -0.083 0.000 2.753 251 T HA 0.205 4.553 4.350 -0.004 0.000 0.297 251 T C -0.553 174.028 174.700 -0.199 0.000 0.981 251 T CA -0.583 61.431 62.100 -0.143 0.000 0.956 251 T CB 0.897 69.692 68.868 -0.121 0.000 0.936 251 T HN 0.309 nan 8.240 nan 0.000 0.463 252 V N 5.774 125.484 119.914 -0.340 0.000 2.530 252 V HA 0.374 4.492 4.120 -0.004 0.000 0.282 252 V C 0.490 176.306 176.094 -0.463 0.000 1.048 252 V CA -0.290 61.754 62.300 -0.427 0.000 0.997 252 V CB 0.625 32.064 31.823 -0.639 0.000 0.987 252 V HN 0.707 nan 8.190 nan 0.000 0.477 253 R N 3.499 123.854 120.500 -0.241 0.000 2.476 253 R HA 0.722 5.060 4.340 -0.004 0.000 0.305 253 R C -1.346 174.927 176.300 -0.046 0.000 0.965 253 R CA -0.543 55.457 56.100 -0.166 0.000 0.867 253 R CB 2.280 32.518 30.300 -0.104 0.000 1.176 253 R HN 0.536 nan 8.270 nan 0.000 0.447 254 V N 3.070 122.961 119.914 -0.039 0.000 2.686 254 V HA 0.518 4.636 4.120 -0.004 0.000 0.306 254 V C -2.729 173.417 176.094 0.087 0.000 1.065 254 V CA -2.709 59.645 62.300 0.090 0.000 0.894 254 V CB 2.527 34.441 31.823 0.152 0.000 1.004 254 V HN 0.521 nan 8.190 nan 0.000 0.424 255 P HA 0.199 nan 4.420 nan 0.000 0.261 255 P C -1.748 175.664 177.300 0.187 0.000 1.203 255 P CA 0.669 63.879 63.100 0.183 0.000 0.767 255 P CB -0.335 31.522 31.700 0.261 0.000 0.785 256 Y N 6.463 126.745 120.300 -0.031 0.000 2.307 256 Y HA 0.365 4.912 4.550 -0.004 0.000 0.323 256 Y C -2.779 173.093 175.900 -0.046 0.000 1.100 256 Y CA -2.792 55.242 58.100 -0.111 0.000 1.140 256 Y CB 1.808 40.075 38.460 -0.322 0.000 1.159 256 Y HN 0.278 nan 8.280 nan 0.000 0.436 257 P HA 0.273 nan 4.420 nan 0.000 0.291 257 P C -0.899 176.477 177.300 0.126 0.000 1.340 257 P CA -0.256 62.903 63.100 0.099 0.000 0.799 257 P CB 1.478 33.213 31.700 0.057 0.000 0.917 258 K N 2.038 122.579 120.400 0.237 0.000 2.120 258 K HA 0.485 4.802 4.320 -0.004 0.000 0.245 258 K C 0.616 177.319 176.600 0.172 0.000 1.024 258 K CA -0.665 55.776 56.287 0.256 0.000 0.906 258 K CB 0.481 33.135 32.500 0.256 0.000 1.051 258 K HN 0.455 nan 8.250 nan 0.000 0.491 259 A N 0.654 123.597 122.820 0.206 0.000 2.566 259 A HA 0.305 4.623 4.320 -0.004 0.000 0.245 259 A C 1.160 178.776 177.584 0.053 0.000 1.056 259 A CA 0.980 53.119 52.037 0.170 0.000 0.757 259 A CB -1.127 18.058 19.000 0.309 0.000 0.979 259 A HN 0.888 nan 8.150 nan 0.000 0.508 260 G N 0.909 109.732 108.800 0.038 0.000 2.199 260 G HA2 0.118 4.076 3.960 -0.004 0.000 0.254 260 G HA3 0.118 4.076 3.960 -0.004 0.000 0.254 260 G C 0.666 175.577 174.900 0.019 0.000 0.982 260 G CA 0.645 45.741 45.100 -0.006 0.000 0.632 260 G HN 2.158 nan 8.290 nan 0.000 0.529 261 A N -0.190 122.659 122.820 0.048 0.000 2.259 261 A HA 0.742 5.059 4.320 -0.004 0.000 0.278 261 A C 0.851 178.468 177.584 0.054 0.000 1.107 261 A CA 0.305 52.374 52.037 0.054 0.000 0.828 261 A CB 0.710 19.756 19.000 0.077 0.000 1.111 261 A HN 1.174 nan 8.150 nan 0.000 0.498 262 V N 2.638 122.585 119.914 0.054 0.000 2.493 262 V HA 0.005 4.123 4.120 -0.004 0.000 0.292 262 V C 0.334 176.475 176.094 0.077 0.000 1.016 262 V CA -0.020 62.313 62.300 0.056 0.000 1.097 262 V CB -0.458 31.398 31.823 0.056 0.000 0.947 262 V HN 0.785 nan 8.190 nan 0.000 0.479 263 N N 6.618 125.363 118.700 0.076 0.000 2.463 263 N HA 0.456 5.194 4.740 -0.004 0.000 0.270 263 N C -2.316 173.281 175.510 0.146 0.000 1.205 263 N CA -1.477 51.643 53.050 0.115 0.000 0.974 263 N CB 1.077 39.630 38.487 0.110 0.000 1.197 263 N HN 0.395 nan 8.380 nan 0.000 0.504 264 P HA 0.104 nan 4.420 nan 0.000 0.274 264 P C -0.434 177.031 177.300 0.274 0.000 1.237 264 P CA -0.161 63.102 63.100 0.272 0.000 0.793 264 P CB 0.446 32.360 31.700 0.357 0.000 0.977 265 T N -1.652 113.041 114.554 0.232 0.000 2.952 265 T HA 0.609 4.957 4.350 -0.004 0.000 0.286 265 T C -0.279 174.557 174.700 0.227 0.000 1.024 265 T CA -0.832 61.364 62.100 0.160 0.000 1.029 265 T CB 1.490 70.414 68.868 0.094 0.000 1.094 265 T HN 0.348 nan 8.240 nan 0.000 0.515 266 V N 0.225 120.251 119.914 0.186 0.000 3.007 266 V HA 0.760 4.878 4.120 -0.004 0.000 0.311 266 V C -1.641 174.539 176.094 0.144 0.000 1.120 266 V CA -0.888 61.491 62.300 0.132 0.000 0.980 266 V CB 2.177 34.111 31.823 0.185 0.000 1.033 266 V HN 1.066 nan 8.190 nan 0.000 0.429 267 K N 4.103 124.515 120.400 0.020 0.000 2.477 267 K HA 0.574 4.892 4.320 -0.004 0.000 0.255 267 K C -1.957 174.552 176.600 -0.152 0.000 0.952 267 K CA -0.489 55.768 56.287 -0.050 0.000 0.826 267 K CB 2.797 35.223 32.500 -0.124 0.000 1.331 267 K HN 0.543 nan 8.250 nan 0.000 0.437 268 F N 2.322 121.976 119.950 -0.493 0.000 2.520 268 F HA 0.586 5.110 4.527 -0.004 0.000 0.322 268 F C -1.461 173.833 175.800 -0.842 0.000 1.103 268 F CA -0.715 56.982 58.000 -0.505 0.000 0.926 268 F CB 0.830 39.652 39.000 -0.297 0.000 1.154 268 F HN 0.394 nan 8.300 nan 0.000 0.453 269 F N 3.720 122.864 119.950 -1.344 0.000 2.613 269 F HA 0.768 5.293 4.527 -0.004 0.000 0.314 269 F C -1.012 174.067 175.800 -1.202 0.000 1.075 269 F CA -1.222 56.120 58.000 -1.096 0.000 0.945 269 F CB 2.093 40.427 39.000 -1.110 0.000 1.310 269 F HN 0.132 nan 8.300 nan 0.000 0.467 270 V N 2.299 121.952 119.914 -0.436 0.000 2.623 270 V HA 0.624 4.741 4.120 -0.004 0.000 0.304 270 V C -1.219 174.939 176.094 0.107 0.000 1.054 270 V CA -0.809 61.328 62.300 -0.271 0.000 0.882 270 V CB 1.917 33.387 31.823 -0.588 0.000 1.002 270 V HN 0.625 nan 8.190 nan 0.000 0.424 271 V N 4.332 124.387 119.914 0.234 0.000 2.680 271 V HA 0.542 4.659 4.120 -0.004 0.000 0.309 271 V C -0.144 176.174 176.094 0.372 0.000 1.052 271 V CA -0.626 61.847 62.300 0.288 0.000 0.908 271 V CB 2.012 33.951 31.823 0.193 0.000 1.001 271 V HN 1.011 nan 8.190 nan 0.000 0.431 272 N N 3.252 122.160 118.700 0.347 0.000 2.439 272 N HA 0.134 4.872 4.740 -0.004 0.000 0.243 272 N C 1.248 176.772 175.510 0.023 0.000 1.088 272 N CA 0.351 53.504 53.050 0.172 0.000 0.940 272 N CB 1.121 39.678 38.487 0.116 0.000 1.180 272 N HN 0.908 nan 8.380 nan 0.000 0.505 273 T N 0.164 114.721 114.554 0.006 0.000 3.035 273 T HA -0.082 4.266 4.350 -0.004 0.000 0.268 273 T C 0.952 175.607 174.700 -0.074 0.000 1.109 273 T CA 0.808 62.903 62.100 -0.008 0.000 1.119 273 T CB 0.027 68.980 68.868 0.142 0.000 0.900 273 T HN 0.372 nan 8.240 nan 0.000 0.503 274 D N 1.805 122.140 120.400 -0.108 0.000 2.348 274 D HA -0.006 4.632 4.640 -0.004 0.000 0.216 274 D C 2.116 178.354 176.300 -0.103 0.000 0.970 274 D CA 1.149 55.080 54.000 -0.114 0.000 0.889 274 D CB -0.075 40.635 40.800 -0.149 0.000 0.912 274 D HN 0.700 nan 8.370 nan 0.000 0.524 275 S N -0.952 114.691 115.700 -0.095 0.000 2.540 275 S HA 0.117 4.585 4.470 -0.004 0.000 0.218 275 S C 1.967 176.497 174.600 -0.116 0.000 0.977 275 S CA -0.292 57.867 58.200 -0.069 0.000 0.918 275 S CB -0.109 63.083 63.200 -0.015 0.000 0.806 275 S HN 0.135 nan 8.310 nan 0.000 0.496 276 L N 2.426 123.510 121.223 -0.231 0.000 2.043 276 L HA -0.111 4.227 4.340 -0.004 0.000 0.212 276 L C 2.704 179.297 176.870 -0.461 0.000 1.075 276 L CA 1.664 56.228 54.840 -0.459 0.000 0.752 276 L CB -0.758 40.752 42.059 -0.915 0.000 0.891 276 L HN 0.583 nan 8.230 nan 0.000 0.432 277 S N -2.871 112.634 115.700 -0.324 0.000 2.650 277 S HA 0.060 4.528 4.470 -0.004 0.000 0.219 277 S C 1.478 176.093 174.600 0.026 0.000 0.960 277 S CA 0.392 58.567 58.200 -0.042 0.000 0.925 277 S CB 0.365 63.590 63.200 0.043 0.000 0.775 277 S HN 0.247 nan 8.310 nan 0.000 0.525 278 S N 0.479 116.175 115.700 -0.007 0.000 2.549 278 S HA 0.344 4.811 4.470 -0.004 0.000 0.225 278 S C 0.394 175.013 174.600 0.032 0.000 1.039 278 S CA 0.098 58.309 58.200 0.019 0.000 0.942 278 S CB 0.859 64.063 63.200 0.007 0.000 0.881 278 S HN 0.642 nan 8.310 nan 0.000 0.503 279 V N 0.362 120.295 119.914 0.031 0.000 2.823 279 V HA 0.600 4.717 4.120 -0.004 0.000 0.312 279 V C 1.185 177.324 176.094 0.075 0.000 1.072 279 V CA -0.313 62.015 62.300 0.047 0.000 0.937 279 V CB 1.132 32.980 31.823 0.041 0.000 1.013 279 V HN 0.251 nan 8.190 nan 0.000 0.430 280 T N -0.928 113.672 114.554 0.076 0.000 2.867 280 T HA -0.030 4.317 4.350 -0.004 0.000 0.268 280 T C 0.794 175.568 174.700 0.124 0.000 1.057 280 T CA 1.723 63.883 62.100 0.100 0.000 1.136 280 T CB -0.371 68.536 68.868 0.065 0.000 0.874 280 T HN 0.789 nan 8.240 nan 0.000 0.466 281 N N 1.154 119.908 118.700 0.089 0.000 2.707 281 N HA 0.526 5.263 4.740 -0.004 0.000 0.249 281 N C -0.845 174.721 175.510 0.094 0.000 1.299 281 N CA -0.249 52.864 53.050 0.105 0.000 0.769 281 N CB 1.041 39.531 38.487 0.005 0.000 1.236 281 N HN 0.556 nan 8.380 nan 0.000 0.524 282 A N 1.514 124.395 122.820 0.102 0.000 2.587 282 A HA 0.194 4.512 4.320 -0.004 0.000 0.235 282 A C 0.374 178.022 177.584 0.107 0.000 1.044 282 A CA 0.529 52.618 52.037 0.086 0.000 0.754 282 A CB -0.194 18.840 19.000 0.056 0.000 0.968 282 A HN 0.499 nan 8.150 nan 0.000 0.509 283 T N 3.006 117.628 114.554 0.113 0.000 2.794 283 T HA 0.309 4.657 4.350 -0.004 0.000 0.296 283 T C 0.445 175.242 174.700 0.162 0.000 0.949 283 T CA 0.137 62.312 62.100 0.125 0.000 1.101 283 T CB 0.599 69.542 68.868 0.125 0.000 0.905 283 T HN 0.555 nan 8.240 nan 0.000 0.516 284 S N 4.046 119.833 115.700 0.145 0.000 2.416 284 S HA 0.298 4.766 4.470 -0.004 0.000 0.287 284 S C 0.389 175.138 174.600 0.248 0.000 1.139 284 S CA -0.746 57.555 58.200 0.168 0.000 1.058 284 S CB -0.070 63.158 63.200 0.046 0.000 0.967 284 S HN 0.438 nan 8.310 nan 0.000 0.495 285 I N 3.769 124.493 120.570 0.257 0.000 2.416 285 I HA 0.202 4.370 4.170 -0.004 0.000 0.288 285 I C 0.688 176.905 176.117 0.167 0.000 1.051 285 I CA -0.091 61.365 61.300 0.261 0.000 1.375 285 I CB 0.549 38.781 38.000 0.388 0.000 1.407 285 I HN 0.636 nan 8.210 nan 0.000 0.516 286 Q N 6.331 126.202 119.800 0.118 0.000 2.259 286 Q HA 0.509 4.846 4.340 -0.004 0.000 0.249 286 Q C -1.129 174.806 176.000 -0.110 0.000 0.914 286 Q CA -0.462 55.225 55.803 -0.193 0.000 0.904 286 Q CB 1.361 29.916 28.738 -0.305 0.000 1.213 286 Q HN 0.570 nan 8.270 nan 0.000 0.428 287 I N 3.925 124.419 120.570 -0.127 0.000 2.382 287 I HA 0.211 4.379 4.170 -0.004 0.000 0.285 287 I C 0.102 176.222 176.117 0.005 0.000 1.007 287 I CA -0.757 60.551 61.300 0.013 0.000 1.142 287 I CB 1.610 39.671 38.000 0.101 0.000 1.289 287 I HN 0.693 nan 8.210 nan 0.000 0.453 288 T N 2.891 117.404 114.554 -0.069 0.000 2.899 288 T HA 0.624 4.971 4.350 -0.004 0.000 0.295 288 T C 0.429 174.936 174.700 -0.321 0.000 1.033 288 T CA -0.794 61.206 62.100 -0.166 0.000 1.084 288 T CB 1.578 70.345 68.868 -0.169 0.000 0.979 288 T HN 0.583 nan 8.240 nan 0.000 0.532 289 A N 3.770 126.161 122.820 -0.716 0.000 2.425 289 A HA 0.534 4.851 4.320 -0.004 0.000 0.242 289 A C -1.732 175.362 177.584 -0.816 0.000 1.077 289 A CA -1.451 49.725 52.037 -1.435 0.000 0.781 289 A CB -0.686 17.081 19.000 -2.054 0.000 1.020 289 A HN 0.826 nan 8.150 nan 0.000 0.494 290 P HA 0.136 nan 4.420 nan 0.000 0.270 290 P C 0.713 177.801 177.300 -0.353 0.000 1.223 290 P CA 0.548 63.412 63.100 -0.393 0.000 0.785 290 P CB 0.798 32.335 31.700 -0.272 0.000 0.923 291 A N 2.491 125.175 122.820 -0.227 0.000 1.986 291 A HA -0.201 4.117 4.320 -0.004 0.000 0.220 291 A C 2.196 179.678 177.584 -0.170 0.000 1.171 291 A CA 2.344 54.271 52.037 -0.183 0.000 0.640 291 A CB -1.739 17.187 19.000 -0.123 0.000 0.811 291 A HN 0.682 nan 8.150 nan 0.000 0.451 292 S N -1.499 114.117 115.700 -0.141 0.000 2.474 292 S HA -0.044 4.424 4.470 -0.004 0.000 0.235 292 S C 1.661 176.186 174.600 -0.125 0.000 0.997 292 S CA 1.420 59.562 58.200 -0.097 0.000 0.949 292 S CB -0.232 62.980 63.200 0.019 0.000 0.766 292 S HN 0.424 nan 8.310 nan 0.000 0.517 293 M N 0.507 119.962 119.600 -0.242 0.000 2.657 293 M HA 0.377 4.855 4.480 -0.004 0.000 0.262 293 M C 1.856 177.917 176.300 -0.399 0.000 1.213 293 M CA 0.548 55.643 55.300 -0.340 0.000 1.182 293 M CB -0.954 31.275 32.600 -0.619 0.000 1.303 293 M HN 0.311 nan 8.290 nan 0.000 0.501 294 L N 1.106 122.088 121.223 -0.402 0.000 2.362 294 L HA -0.124 4.213 4.340 -0.004 0.000 0.219 294 L C 2.290 179.102 176.870 -0.096 0.000 1.134 294 L CA 0.620 55.314 54.840 -0.244 0.000 0.807 294 L CB -0.822 41.096 42.059 -0.235 0.000 0.927 294 L HN 0.306 nan 8.230 nan 0.000 0.447 295 I N -2.634 117.876 120.570 -0.100 0.000 2.614 295 I HA 0.076 4.243 4.170 -0.004 0.000 0.258 295 I C 1.108 177.206 176.117 -0.031 0.000 1.189 295 I CA 0.767 62.028 61.300 -0.064 0.000 1.462 295 I CB -0.524 37.429 38.000 -0.079 0.000 1.092 295 I HN 0.106 nan 8.210 nan 0.000 0.442 296 G N 0.019 108.820 108.800 0.002 0.000 2.706 296 G HA2 0.284 4.241 3.960 -0.004 0.000 0.307 296 G HA3 0.284 4.241 3.960 -0.004 0.000 0.307 296 G C -1.784 173.163 174.900 0.078 0.000 1.307 296 G CA -0.577 44.535 45.100 0.019 0.000 0.790 296 G HN 0.012 nan 8.290 nan 0.000 0.503 297 D N 1.177 121.570 120.400 -0.012 0.000 2.443 297 D HA 0.409 5.047 4.640 -0.004 0.000 0.239 297 D C 0.411 176.629 176.300 -0.138 0.000 1.136 297 D CA 0.734 54.661 54.000 -0.123 0.000 0.879 297 D CB 0.464 41.166 40.800 -0.162 0.000 1.195 297 D HN 0.550 nan 8.370 nan 0.000 0.443 298 H N -0.931 117.988 119.070 -0.252 0.000 2.918 298 H HA 0.456 5.009 4.556 -0.004 0.000 0.303 298 H C -1.372 173.788 175.328 -0.280 0.000 1.380 298 H CA -0.805 55.089 56.048 -0.256 0.000 1.134 298 H CB 0.414 30.169 29.762 -0.013 0.000 1.842 298 H HN 0.309 nan 8.280 nan 0.000 0.533 299 Y N -0.032 120.503 120.300 0.390 0.000 2.553 299 Y HA 0.401 4.949 4.550 -0.004 0.000 0.347 299 Y C -0.515 175.669 175.900 0.473 0.000 1.019 299 Y CA -1.130 57.201 58.100 0.385 0.000 1.032 299 Y CB 2.022 40.542 38.460 0.099 0.000 1.284 299 Y HN 0.503 nan 8.280 nan 0.000 0.466 300 L N 3.075 124.646 121.223 0.580 0.000 2.264 300 L HA 0.456 4.793 4.340 -0.004 0.000 0.289 300 L C 0.357 177.261 176.870 0.056 0.000 1.044 300 L CA -0.311 54.513 54.840 -0.027 0.000 0.807 300 L CB 0.479 42.410 42.059 -0.215 0.000 1.192 300 L HN 0.972 nan 8.230 nan 0.000 0.425 301 C N 1.292 120.491 119.300 -0.169 0.000 3.336 301 C HA 0.529 4.986 4.460 -0.004 0.000 0.291 301 C C 0.141 174.967 174.990 -0.274 0.000 1.363 301 C CA -0.378 58.452 59.018 -0.313 0.000 1.737 301 C CB -0.802 26.818 27.740 -0.199 0.000 2.274 301 C HN 0.861 nan 8.230 nan 0.000 0.663 302 D N 0.161 120.448 120.400 -0.189 0.000 2.769 302 D HA 0.430 5.067 4.640 -0.004 0.000 0.219 302 D C -1.875 174.162 176.300 -0.438 0.000 1.245 302 D CA 0.117 54.032 54.000 -0.141 0.000 0.801 302 D CB 2.664 43.359 40.800 -0.175 0.000 1.598 302 D HN 0.047 nan 8.370 nan 0.000 0.485 303 V N 2.320 121.895 119.914 -0.567 0.000 2.623 303 V HA 0.626 4.744 4.120 -0.004 0.000 0.304 303 V C -0.498 175.184 176.094 -0.688 0.000 1.054 303 V CA -0.379 61.341 62.300 -0.966 0.000 0.882 303 V CB 2.035 32.755 31.823 -1.837 0.000 1.002 303 V HN 0.675 nan 8.190 nan 0.000 0.424 304 T N 3.307 117.540 114.554 -0.535 0.000 3.109 304 T HA 0.343 4.691 4.350 -0.004 0.000 0.311 304 T C -1.041 173.496 174.700 -0.272 0.000 1.011 304 T CA -0.509 61.444 62.100 -0.245 0.000 1.026 304 T CB 0.886 69.701 68.868 -0.088 0.000 1.047 304 T HN 0.516 nan 8.240 nan 0.000 0.448 305 W N 1.952 123.176 121.300 -0.126 0.000 2.218 305 W HA 0.516 5.174 4.660 -0.004 0.000 0.326 305 W C 1.117 177.477 176.519 -0.265 0.000 1.276 305 W CA -0.335 56.924 57.345 -0.143 0.000 1.210 305 W CB 0.670 30.136 29.460 0.010 0.000 1.143 305 W HN 0.850 nan 8.180 nan 0.000 0.563 306 A N 1.680 124.367 122.820 -0.221 0.000 1.944 306 A HA 0.215 4.533 4.320 -0.004 0.000 0.207 306 A C 0.847 178.393 177.584 -0.064 0.000 1.265 306 A CA 1.458 53.145 52.037 -0.583 0.000 0.712 306 A CB -0.343 17.893 19.000 -1.274 0.000 0.915 306 A HN 0.529 nan 8.150 nan 0.000 0.470 307 T N -5.493 109.120 114.554 0.098 0.000 2.654 307 T HA 0.348 4.695 4.350 -0.004 0.000 0.289 307 T C 0.164 175.015 174.700 0.252 0.000 1.062 307 T CA -0.377 61.820 62.100 0.162 0.000 1.041 307 T CB 0.734 69.686 68.868 0.140 0.000 1.417 307 T HN -0.043 nan 8.240 nan 0.000 0.510 308 Q N 0.319 120.231 119.800 0.187 0.000 2.226 308 Q HA 0.013 4.350 4.340 -0.004 0.000 0.204 308 Q C 0.730 176.960 176.000 0.384 0.000 0.975 308 Q CA 1.493 57.404 55.803 0.180 0.000 0.866 308 Q CB -0.130 28.680 28.738 0.121 0.000 0.915 308 Q HN 0.819 nan 8.270 nan 0.000 0.440 309 E N -0.163 120.277 120.200 0.400 0.000 2.968 309 E HA 0.217 4.565 4.350 -0.004 0.000 0.202 309 E C -0.361 176.524 176.600 0.476 0.000 0.979 309 E CA -0.164 56.513 56.400 0.462 0.000 1.192 309 E CB 0.943 30.817 29.700 0.290 0.000 1.059 309 E HN -0.036 nan 8.360 nan 0.000 0.470 310 R N 1.545 122.356 120.500 0.518 0.000 2.522 310 R HA 0.490 4.827 4.340 -0.004 0.000 0.283 310 R C -1.844 174.516 176.300 0.101 0.000 1.074 310 R CA -0.447 55.830 56.100 0.296 0.000 0.925 310 R CB 1.295 31.657 30.300 0.102 0.000 1.205 310 R HN 0.110 nan 8.270 nan 0.000 0.436 311 I N 3.086 123.548 120.570 -0.180 0.000 2.569 311 I HA 0.471 4.639 4.170 -0.004 0.000 0.296 311 I C -0.873 174.944 176.117 -0.500 0.000 1.028 311 I CA -0.526 60.387 61.300 -0.645 0.000 1.082 311 I CB 2.250 39.426 38.000 -1.372 0.000 1.264 311 I HN 0.848 nan 8.210 nan 0.000 0.429 312 S N 7.599 122.980 115.700 -0.532 0.000 2.501 312 S HA 0.779 5.246 4.470 -0.004 0.000 0.301 312 S C -1.071 173.211 174.600 -0.531 0.000 1.096 312 S CA -0.706 57.258 58.200 -0.395 0.000 1.063 312 S CB 1.607 64.680 63.200 -0.211 0.000 1.042 312 S HN 0.559 nan 8.310 nan 0.000 0.494 313 L N 1.997 122.925 121.223 -0.492 0.000 2.408 313 L HA 0.539 4.876 4.340 -0.004 0.000 0.268 313 L C -0.522 176.040 176.870 -0.513 0.000 0.986 313 L CA -0.670 53.761 54.840 -0.682 0.000 0.820 313 L CB 2.217 43.771 42.059 -0.841 0.000 1.303 313 L HN 0.692 nan 8.230 nan 0.000 0.411 314 Q N 1.751 121.213 119.800 -0.564 0.000 2.316 314 Q HA 0.464 4.801 4.340 -0.004 0.000 0.264 314 Q C -1.699 174.065 176.000 -0.393 0.000 0.987 314 Q CA -0.577 55.025 55.803 -0.335 0.000 0.852 314 Q CB 2.513 31.110 28.738 -0.235 0.000 1.287 314 Q HN 0.418 nan 8.270 nan 0.000 0.448 315 W N 2.283 123.531 121.300 -0.088 0.000 2.706 315 W HA 0.644 5.301 4.660 -0.004 0.000 0.346 315 W C -0.912 175.630 176.519 0.039 0.000 1.071 315 W CA -0.683 56.658 57.345 -0.006 0.000 1.206 315 W CB 1.132 30.566 29.460 -0.044 0.000 1.413 315 W HN 0.386 nan 8.180 nan 0.000 0.542 316 L N 2.311 123.758 121.223 0.373 0.000 2.436 316 L HA 0.569 4.907 4.340 -0.004 0.000 0.268 316 L C -0.246 176.812 176.870 0.314 0.000 0.974 316 L CA -1.147 53.872 54.840 0.298 0.000 0.826 316 L CB 1.455 43.671 42.059 0.262 0.000 1.291 316 L HN 0.416 nan 8.230 nan 0.000 0.406 317 R N 2.379 123.027 120.500 0.247 0.000 2.641 317 R HA 0.252 4.589 4.340 -0.004 0.000 0.269 317 R C 0.991 177.336 176.300 0.075 0.000 1.074 317 R CA -0.191 55.998 56.100 0.149 0.000 1.133 317 R CB 0.623 31.004 30.300 0.134 0.000 1.029 317 R HN 0.663 nan 8.270 nan 0.000 0.488 318 R N 1.231 121.682 120.500 -0.083 0.000 2.139 318 R HA -0.090 4.248 4.340 -0.004 0.000 0.243 318 R C 0.365 176.708 176.300 0.072 0.000 1.145 318 R CA 1.167 57.206 56.100 -0.101 0.000 0.976 318 R CB 0.154 30.363 30.300 -0.152 0.000 0.866 318 R HN 0.367 nan 8.270 nan 0.000 0.449 319 I N 2.662 123.265 120.570 0.056 0.000 2.294 319 I HA 0.012 4.179 4.170 -0.004 0.000 0.295 319 I C 0.308 176.485 176.117 0.100 0.000 1.098 319 I CA 0.317 61.655 61.300 0.063 0.000 1.277 319 I CB 0.944 38.967 38.000 0.039 0.000 1.434 319 I HN 0.254 nan 8.210 nan 0.000 0.498 320 Q N 4.300 124.160 119.800 0.099 0.000 2.362 320 Q HA -0.091 4.246 4.340 -0.004 0.000 0.210 320 Q C 0.527 176.603 176.000 0.126 0.000 0.924 320 Q CA 0.196 56.068 55.803 0.115 0.000 0.982 320 Q CB -0.320 28.445 28.738 0.046 0.000 1.028 320 Q HN 0.624 nan 8.270 nan 0.000 0.482 321 N N -0.984 117.796 118.700 0.133 0.000 2.235 321 N HA -0.026 4.712 4.740 -0.004 0.000 0.231 321 N C -1.105 174.519 175.510 0.190 0.000 1.177 321 N CA -0.237 52.886 53.050 0.122 0.000 0.874 321 N CB 0.286 38.822 38.487 0.082 0.000 1.097 321 N HN 0.176 nan 8.380 nan 0.000 0.518 322 Y N 1.171 121.498 120.300 0.046 0.000 2.330 322 Y HA 0.499 5.047 4.550 -0.004 0.000 0.324 322 Y C -1.123 174.813 175.900 0.060 0.000 1.093 322 Y CA -0.881 57.245 58.100 0.042 0.000 1.103 322 Y CB 1.340 39.816 38.460 0.028 0.000 1.183 322 Y HN 0.158 nan 8.280 nan 0.000 0.433 323 S N 4.155 119.724 115.700 -0.219 0.000 2.568 323 S HA 0.932 5.400 4.470 -0.004 0.000 0.293 323 S C -1.756 172.708 174.600 -0.227 0.000 1.089 323 S CA -0.743 57.396 58.200 -0.101 0.000 0.945 323 S CB 2.086 65.266 63.200 -0.033 0.000 1.077 323 S HN 0.422 nan 8.310 nan 0.000 0.485 324 V N 2.912 122.799 119.914 -0.046 0.000 2.638 324 V HA 0.527 4.644 4.120 -0.004 0.000 0.306 324 V C -0.574 175.550 176.094 0.050 0.000 1.052 324 V CA -0.622 61.661 62.300 -0.028 0.000 0.885 324 V CB 1.795 33.632 31.823 0.024 0.000 0.999 324 V HN 1.037 nan 8.190 nan 0.000 0.424 325 M N 3.927 123.530 119.600 0.006 0.000 2.205 325 M HA 0.552 5.029 4.480 -0.004 0.000 0.344 325 M C -1.395 174.922 176.300 0.027 0.000 1.085 325 M CA -0.290 54.996 55.300 -0.023 0.000 1.001 325 M CB 1.263 33.787 32.600 -0.126 0.000 1.626 325 M HN 0.591 nan 8.290 nan 0.000 0.442 326 D N 5.099 125.509 120.400 0.017 0.000 2.198 326 D HA 0.552 5.190 4.640 -0.004 0.000 0.247 326 D C -0.880 175.399 176.300 -0.035 0.000 1.010 326 D CA -0.054 53.956 54.000 0.017 0.000 0.880 326 D CB 2.029 42.856 40.800 0.045 0.000 1.209 326 D HN 0.623 nan 8.370 nan 0.000 0.451 327 I N 1.921 122.494 120.570 0.006 0.000 2.439 327 I HA 0.257 4.424 4.170 -0.004 0.000 0.283 327 I C -0.672 175.455 176.117 0.017 0.000 1.023 327 I CA -0.604 60.694 61.300 -0.004 0.000 1.100 327 I CB 1.350 39.405 38.000 0.091 0.000 1.238 327 I HN 0.151 nan 8.210 nan 0.000 0.445 328 c N 3.832 122.434 118.600 0.003 0.000 2.351 328 c HA 0.540 5.107 4.570 -0.004 0.000 0.326 328 c C -0.207 174.042 174.090 0.265 0.000 1.272 328 c CA -0.725 55.676 56.329 0.120 0.000 1.650 328 c CB 0.954 43.539 42.510 0.125 0.000 2.257 328 c HN 0.575 nan 8.230 nan 0.000 0.505 329 D N 0.362 120.890 120.400 0.213 0.000 2.185 329 D HA 0.314 4.952 4.640 -0.004 0.000 0.247 329 D C -0.619 175.615 176.300 -0.110 0.000 1.027 329 D CA -0.216 53.864 54.000 0.133 0.000 0.861 329 D CB 0.847 41.677 40.800 0.049 0.000 1.202 329 D HN 0.580 nan 8.370 nan 0.000 0.453 330 Y N 1.414 121.345 120.300 -0.615 0.000 2.377 330 Y HA 0.203 4.751 4.550 -0.004 0.000 0.330 330 Y C -0.156 175.448 175.900 -0.494 0.000 1.108 330 Y CA -0.239 57.180 58.100 -1.135 0.000 1.308 330 Y CB 0.747 38.485 38.460 -1.203 0.000 1.216 330 Y HN 0.160 nan 8.280 nan 0.000 0.518 331 D N 5.389 125.135 120.400 -1.090 0.000 2.473 331 D HA 0.073 4.710 4.640 -0.004 0.000 0.226 331 D C 0.779 176.518 176.300 -0.935 0.000 1.089 331 D CA -0.136 53.438 54.000 -0.709 0.000 0.883 331 D CB 0.592 41.129 40.800 -0.439 0.000 1.029 331 D HN 0.851 nan 8.370 nan 0.000 0.517 332 E N 1.934 121.767 120.200 -0.612 0.000 2.267 332 E HA -0.208 4.140 4.350 -0.004 0.000 0.197 332 E C 1.208 177.708 176.600 -0.167 0.000 0.998 332 E CA 1.208 57.443 56.400 -0.274 0.000 0.830 332 E CB 0.375 30.087 29.700 0.019 0.000 0.751 332 E HN 0.494 nan 8.360 nan 0.000 0.491 333 S N -0.678 114.912 115.700 -0.184 0.000 2.439 333 S HA -0.054 4.413 4.470 -0.004 0.000 0.224 333 S C 1.960 176.493 174.600 -0.110 0.000 1.029 333 S CA 0.769 58.905 58.200 -0.106 0.000 0.946 333 S CB 0.215 63.365 63.200 -0.084 0.000 0.797 333 S HN 0.227 nan 8.310 nan 0.000 0.504 334 S N -0.101 115.493 115.700 -0.177 0.000 2.539 334 S HA 0.465 4.933 4.470 -0.004 0.000 0.221 334 S C 1.564 176.079 174.600 -0.142 0.000 0.987 334 S CA 0.463 58.584 58.200 -0.133 0.000 0.929 334 S CB -0.364 62.760 63.200 -0.126 0.000 0.832 334 S HN 1.436 nan 8.310 nan 0.000 0.492 335 G N 2.119 110.761 108.800 -0.264 0.000 2.233 335 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.270 335 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.270 335 G C 0.114 174.949 174.900 -0.109 0.000 1.011 335 G CA 0.390 45.404 45.100 -0.144 0.000 0.762 335 G HN 0.518 nan 8.290 nan 0.000 0.511 336 R N -1.718 118.604 120.500 -0.296 0.000 2.782 336 R HA 0.658 4.996 4.340 -0.004 0.000 0.258 336 R C -0.756 175.369 176.300 -0.292 0.000 1.055 336 R CA -1.078 54.949 56.100 -0.121 0.000 1.065 336 R CB 0.653 30.918 30.300 -0.059 0.000 1.172 336 R HN 0.192 nan 8.270 nan 0.000 0.510 337 W N 0.589 121.877 121.300 -0.019 0.000 2.411 337 W HA 0.404 5.061 4.660 -0.004 0.000 0.317 337 W C -0.352 176.146 176.519 -0.036 0.000 1.030 337 W CA -0.377 56.958 57.345 -0.016 0.000 1.239 337 W CB 1.004 30.464 29.460 0.001 0.000 1.304 337 W HN 0.406 nan 8.180 nan 0.000 0.437 338 N N 2.079 120.851 118.700 0.119 0.000 2.314 338 N HA 0.614 5.351 4.740 -0.004 0.000 0.304 338 N C -1.504 174.048 175.510 0.071 0.000 1.073 338 N CA -0.650 52.438 53.050 0.064 0.000 0.822 338 N CB 1.350 39.835 38.487 -0.003 0.000 1.280 338 N HN 0.174 nan 8.380 nan 0.000 0.489 339 c N 2.398 121.024 118.600 0.044 0.000 2.294 339 c HA 0.405 4.973 4.570 -0.004 0.000 0.319 339 c C 0.210 174.305 174.090 0.008 0.000 1.164 339 c CA -1.157 55.191 56.329 0.032 0.000 1.497 339 c CB -1.197 41.326 42.510 0.021 0.000 2.061 339 c HN 0.606 nan 8.230 nan 0.000 0.438 340 L N 2.567 123.796 121.223 0.011 0.000 2.455 340 L HA 0.067 4.404 4.340 -0.004 0.000 0.272 340 L C 1.645 178.506 176.870 -0.015 0.000 1.174 340 L CA 0.225 55.064 54.840 -0.003 0.000 0.869 340 L CB 0.601 42.663 42.059 0.004 0.000 1.130 340 L HN 0.668 nan 8.230 nan 0.000 0.474 341 V N 4.215 124.112 119.914 -0.028 0.000 2.568 341 V HA -0.267 3.850 4.120 -0.004 0.000 0.253 341 V C 2.240 178.299 176.094 -0.058 0.000 1.072 341 V CA 2.129 64.403 62.300 -0.043 0.000 1.084 341 V CB -0.067 31.730 31.823 -0.043 0.000 0.676 341 V HN 0.995 nan 8.190 nan 0.000 0.469 342 A N -0.201 122.593 122.820 -0.044 0.000 2.172 342 A HA -0.080 4.237 4.320 -0.004 0.000 0.216 342 A C 2.150 179.692 177.584 -0.070 0.000 1.154 342 A CA 1.366 53.371 52.037 -0.053 0.000 0.701 342 A CB -0.419 18.565 19.000 -0.027 0.000 0.789 342 A HN 0.647 nan 8.150 nan 0.000 0.465 343 R N -1.011 119.461 120.500 -0.046 0.000 2.472 343 R HA 0.165 4.502 4.340 -0.004 0.000 0.279 343 R C 0.442 176.715 176.300 -0.044 0.000 0.953 343 R CA -0.166 55.937 56.100 0.006 0.000 1.088 343 R CB 0.276 30.633 30.300 0.095 0.000 1.197 343 R HN 0.597 nan 8.270 nan 0.000 0.536 344 Q N 0.813 120.522 119.800 -0.151 0.000 2.261 344 Q HA 0.121 4.458 4.340 -0.004 0.000 0.252 344 Q C -1.154 174.655 176.000 -0.318 0.000 0.915 344 Q CA -0.209 55.524 55.803 -0.116 0.000 0.915 344 Q CB 0.731 29.424 28.738 -0.076 0.000 1.204 344 Q HN 0.216 nan 8.270 nan 0.000 0.421 345 H N 2.811 121.869 119.070 -0.019 0.000 2.547 345 H HA 0.429 4.982 4.556 -0.004 0.000 0.342 345 H C -0.784 174.502 175.328 -0.071 0.000 1.048 345 H CA -0.466 55.570 56.048 -0.019 0.000 1.204 345 H CB 1.200 30.938 29.762 -0.040 0.000 1.493 345 H HN 0.526 nan 8.280 nan 0.000 0.511 346 I N 1.957 122.533 120.570 0.010 0.000 2.428 346 I HA 0.263 4.431 4.170 -0.004 0.000 0.296 346 I C -0.018 176.040 176.117 -0.098 0.000 0.985 346 I CA -0.263 60.958 61.300 -0.131 0.000 1.260 346 I CB 1.427 39.325 38.000 -0.168 0.000 1.389 346 I HN 0.570 nan 8.210 nan 0.000 0.484 347 E N 7.806 127.886 120.200 -0.199 0.000 2.283 347 E HA 0.477 4.825 4.350 -0.004 0.000 0.258 347 E C -1.225 175.287 176.600 -0.146 0.000 0.893 347 E CA -0.597 55.742 56.400 -0.101 0.000 0.798 347 E CB 1.368 31.040 29.700 -0.047 0.000 1.242 347 E HN 0.606 nan 8.360 nan 0.000 0.414 348 M N 0.974 120.531 119.600 -0.072 0.000 2.755 348 M HA 0.701 5.179 4.480 -0.004 0.000 0.298 348 M C -0.923 175.392 176.300 0.025 0.000 1.251 348 M CA -0.932 54.364 55.300 -0.007 0.000 0.817 348 M CB 2.270 34.919 32.600 0.081 0.000 1.760 348 M HN 0.226 nan 8.290 nan 0.000 0.473 349 S N -0.758 114.964 115.700 0.038 0.000 2.548 349 S HA 0.546 5.014 4.470 -0.004 0.000 0.276 349 S C 0.153 174.757 174.600 0.007 0.000 1.129 349 S CA -0.049 58.156 58.200 0.008 0.000 0.931 349 S CB 1.838 65.015 63.200 -0.038 0.000 1.068 349 S HN 0.900 nan 8.310 nan 0.000 0.480 350 T N -0.020 114.536 114.554 0.004 0.000 3.040 350 T HA 0.052 4.400 4.350 -0.004 0.000 0.252 350 T C 1.596 176.288 174.700 -0.013 0.000 1.064 350 T CA 0.998 63.100 62.100 0.004 0.000 1.110 350 T CB -0.499 68.375 68.868 0.010 0.000 0.921 350 T HN 0.682 nan 8.240 nan 0.000 0.480 351 T N -1.569 112.977 114.554 -0.013 0.000 3.037 351 T HA 0.578 4.926 4.350 -0.004 0.000 0.252 351 T C 1.206 175.778 174.700 -0.214 0.000 1.073 351 T CA 0.395 62.494 62.100 -0.002 0.000 1.091 351 T CB 0.279 69.216 68.868 0.116 0.000 0.935 351 T HN 0.596 nan 8.240 nan 0.000 0.488 352 G N 0.337 108.823 108.800 -0.525 0.000 3.008 352 G HA2 0.501 4.458 3.960 -0.004 0.000 0.148 352 G HA3 0.501 4.458 3.960 -0.004 0.000 0.148 352 G C -1.568 173.059 174.900 -0.456 0.000 1.184 352 G CA -0.579 43.940 45.100 -0.968 0.000 1.087 352 G HN 0.492 nan 8.290 nan 0.000 0.602 353 W N -0.283 120.736 121.300 -0.468 0.000 2.492 353 W HA 0.775 5.433 4.660 -0.004 0.000 0.373 353 W C -0.489 175.974 176.519 -0.094 0.000 1.323 353 W CA -1.310 55.900 57.345 -0.224 0.000 1.406 353 W CB 0.691 29.989 29.460 -0.269 0.000 1.398 353 W HN 0.260 nan 8.180 nan 0.000 0.671 354 V N 2.780 122.784 119.914 0.150 0.000 2.407 354 V HA 0.707 4.824 4.120 -0.004 0.000 0.278 354 V C 0.733 176.915 176.094 0.145 0.000 1.037 354 V CA 0.376 62.719 62.300 0.071 0.000 0.900 354 V CB 0.046 31.906 31.823 0.062 0.000 0.983 354 V HN 1.272 nan 8.190 nan 0.000 0.459 355 G N 5.219 114.059 108.800 0.066 0.000 2.795 355 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.664 355 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.664 355 G C 0.302 175.298 174.900 0.160 0.000 1.381 355 G CA 0.186 45.349 45.100 0.106 0.000 0.853 355 G HN 0.646 nan 8.290 nan 0.000 0.545 356 R N -0.824 119.755 120.500 0.132 0.000 2.057 356 R HA 0.162 4.499 4.340 -0.004 0.000 0.229 356 R C 1.905 178.173 176.300 -0.053 0.000 1.136 356 R CA 2.080 58.203 56.100 0.039 0.000 0.952 356 R CB -0.082 30.222 30.300 0.006 0.000 0.848 356 R HN 0.453 nan 8.270 nan 0.000 0.430 357 F N -0.681 119.418 119.950 0.248 0.000 2.817 357 F HA 0.285 4.810 4.527 -0.004 0.000 0.333 357 F C 0.233 176.065 175.800 0.054 0.000 1.085 357 F CA -0.424 57.665 58.000 0.149 0.000 1.170 357 F CB 0.791 39.880 39.000 0.148 0.000 1.066 357 F HN -0.095 nan 8.300 nan 0.000 0.564 358 R N -1.267 119.367 120.500 0.222 0.000 2.825 358 R HA 0.361 4.699 4.340 -0.004 0.000 0.274 358 R C -3.443 172.914 176.300 0.095 0.000 1.026 358 R CA -1.753 54.406 56.100 0.097 0.000 0.867 358 R CB 0.152 30.469 30.300 0.028 0.000 1.268 358 R HN -0.334 nan 8.270 nan 0.000 0.491 359 P HA -0.002 nan 4.420 nan 0.000 0.266 359 P C -0.259 177.062 177.300 0.034 0.000 1.195 359 P CA 0.043 63.162 63.100 0.032 0.000 0.768 359 P CB 0.714 32.408 31.700 -0.010 0.000 0.838 360 S N 1.659 117.390 115.700 0.053 0.000 2.579 360 S HA 0.130 4.598 4.470 -0.004 0.000 0.275 360 S C 0.237 174.854 174.600 0.027 0.000 1.345 360 S CA -0.710 57.537 58.200 0.078 0.000 1.031 360 S CB 0.342 63.609 63.200 0.113 0.000 0.892 360 S HN 0.537 nan 8.310 nan 0.000 0.529 361 E N 1.614 121.846 120.200 0.053 0.000 2.313 361 E HA 0.380 4.727 4.350 -0.004 0.000 0.272 361 E C -2.786 173.774 176.600 -0.067 0.000 1.038 361 E CA -2.258 54.119 56.400 -0.038 0.000 0.863 361 E CB 0.433 30.113 29.700 -0.033 0.000 1.060 361 E HN 0.436 nan 8.360 nan 0.000 0.402 362 P HA 0.232 nan 4.420 nan 0.000 0.281 362 P C -0.769 176.353 177.300 -0.297 0.000 1.249 362 P CA -0.329 62.590 63.100 -0.302 0.000 0.810 362 P CB 0.822 31.986 31.700 -0.893 0.000 1.008 363 H N 1.895 120.967 119.070 0.002 0.000 2.762 363 H HA 0.293 4.846 4.556 -0.004 0.000 0.310 363 H C -0.358 175.091 175.328 0.201 0.000 1.004 363 H CA -0.322 55.827 56.048 0.168 0.000 1.267 363 H CB 0.300 30.188 29.762 0.209 0.000 1.437 363 H HN 0.300 nan 8.280 nan 0.000 0.498 364 F N 1.876 122.013 119.950 0.310 0.000 2.399 364 F HA 0.068 4.593 4.527 -0.004 0.000 0.342 364 F C 1.648 177.647 175.800 0.331 0.000 1.106 364 F CA -0.460 57.737 58.000 0.328 0.000 1.196 364 F CB 0.959 40.084 39.000 0.209 0.000 1.163 364 F HN 0.363 nan 8.300 nan 0.000 0.547 365 T N 0.595 115.457 114.554 0.513 0.000 2.813 365 T HA 0.100 4.447 4.350 -0.004 0.000 0.297 365 T C 1.151 176.050 174.700 0.332 0.000 1.036 365 T CA -0.776 61.566 62.100 0.402 0.000 1.044 365 T CB 0.736 69.828 68.868 0.374 0.000 0.993 365 T HN 0.591 nan 8.240 nan 0.000 0.535 366 L N 1.420 122.791 121.223 0.246 0.000 1.997 366 L HA -0.125 4.213 4.340 -0.004 0.000 0.216 366 L C 2.154 179.135 176.870 0.185 0.000 1.074 366 L CA 2.613 57.570 54.840 0.195 0.000 0.763 366 L CB -1.130 41.017 42.059 0.148 0.000 0.890 366 L HN 0.970 nan 8.230 nan 0.000 0.434 367 D N -1.122 119.387 120.400 0.181 0.000 2.378 367 D HA 0.039 4.676 4.640 -0.004 0.000 0.227 367 D C 1.611 178.020 176.300 0.181 0.000 1.012 367 D CA 0.773 54.869 54.000 0.160 0.000 0.905 367 D CB -0.733 40.150 40.800 0.139 0.000 0.895 367 D HN 0.498 nan 8.370 nan 0.000 0.532 368 G N 0.492 109.438 108.800 0.243 0.000 2.166 368 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.260 368 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.260 368 G C 0.891 175.983 174.900 0.320 0.000 0.986 368 G CA 0.456 45.719 45.100 0.272 0.000 0.683 368 G HN 0.410 nan 8.290 nan 0.000 0.527 369 N N 0.061 118.925 118.700 0.273 0.000 2.280 369 N HA 0.199 4.937 4.740 -0.004 0.000 0.192 369 N C 0.822 176.441 175.510 0.182 0.000 1.109 369 N CA 1.066 54.244 53.050 0.215 0.000 0.855 369 N CB 0.532 39.104 38.487 0.141 0.000 0.974 369 N HN 0.889 nan 8.380 nan 0.000 0.482 370 S N -0.408 115.426 115.700 0.224 0.000 2.596 370 S HA 0.753 5.221 4.470 -0.004 0.000 0.270 370 S C -0.988 173.646 174.600 0.058 0.000 1.155 370 S CA -1.001 57.178 58.200 -0.035 0.000 0.827 370 S CB 1.727 64.793 63.200 -0.223 0.000 1.130 370 S HN 0.117 nan 8.310 nan 0.000 0.467 371 F N -1.758 117.988 119.950 -0.339 0.000 2.686 371 F HA 0.849 5.374 4.527 -0.004 0.000 0.311 371 F C -2.181 173.431 175.800 -0.312 0.000 1.128 371 F CA -1.533 56.228 58.000 -0.399 0.000 0.946 371 F CB 0.569 38.895 39.000 -1.124 0.000 1.336 371 F HN 0.600 nan 8.300 nan 0.000 0.457 372 Y N 0.983 121.428 120.300 0.243 0.000 2.446 372 Y HA 0.725 5.273 4.550 -0.004 0.000 0.338 372 Y C -0.218 175.858 175.900 0.295 0.000 1.055 372 Y CA -0.997 57.242 58.100 0.232 0.000 1.101 372 Y CB 2.158 40.712 38.460 0.157 0.000 1.221 372 Y HN 0.709 nan 8.280 nan 0.000 0.460 373 K N 2.414 123.046 120.400 0.387 0.000 2.542 373 K HA 0.546 4.863 4.320 -0.004 0.000 0.259 373 K C -1.708 175.035 176.600 0.238 0.000 0.932 373 K CA -0.565 55.906 56.287 0.307 0.000 0.820 373 K CB 1.789 34.446 32.500 0.261 0.000 1.345 373 K HN 0.692 nan 8.250 nan 0.000 0.432 374 I N 6.046 126.731 120.570 0.191 0.000 2.371 374 I HA 0.342 4.510 4.170 -0.004 0.000 0.290 374 I C 0.088 176.299 176.117 0.156 0.000 1.028 374 I CA -0.434 60.957 61.300 0.153 0.000 1.345 374 I CB 0.557 38.629 38.000 0.118 0.000 1.407 374 I HN 0.487 nan 8.210 nan 0.000 0.501 375 I N 2.096 122.783 120.570 0.196 0.000 3.004 375 I HA 0.466 4.634 4.170 -0.004 0.000 0.305 375 I C -0.344 175.901 176.117 0.212 0.000 1.312 375 I CA -0.853 60.559 61.300 0.187 0.000 0.992 375 I CB 2.255 40.382 38.000 0.211 0.000 1.282 375 I HN 0.475 nan 8.210 nan 0.000 0.449 376 S N 2.327 118.083 115.700 0.094 0.000 2.528 376 S HA 0.326 4.793 4.470 -0.004 0.000 0.277 376 S C -0.036 174.593 174.600 0.049 0.000 1.297 376 S CA -0.717 57.483 58.200 0.000 0.000 1.052 376 S CB 0.455 63.576 63.200 -0.132 0.000 0.917 376 S HN 0.792 nan 8.310 nan 0.000 0.492 377 N N 2.262 120.866 118.700 -0.160 0.000 2.328 377 N HA 0.100 4.838 4.740 -0.004 0.000 0.277 377 N C 0.625 176.029 175.510 -0.177 0.000 1.286 377 N CA -0.440 52.360 53.050 -0.417 0.000 0.949 377 N CB -0.223 37.626 38.487 -1.063 0.000 1.136 377 N HN 0.729 nan 8.380 nan 0.000 0.550 378 E N -0.711 119.385 120.200 -0.174 0.000 2.204 378 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 378 E C 0.963 177.507 176.600 -0.093 0.000 0.990 378 E CA 1.108 57.453 56.400 -0.091 0.000 0.821 378 E CB -0.140 29.516 29.700 -0.073 0.000 0.750 378 E HN 0.640 nan 8.360 nan 0.000 0.477 379 E N -0.776 119.363 120.200 -0.101 0.000 2.435 379 E HA 0.009 4.357 4.350 -0.004 0.000 0.195 379 E C 1.088 177.644 176.600 -0.073 0.000 1.029 379 E CA 0.373 56.756 56.400 -0.029 0.000 0.865 379 E CB 0.436 30.174 29.700 0.063 0.000 0.833 379 E HN 0.360 nan 8.360 nan 0.000 0.510 380 G N 0.474 109.182 108.800 -0.153 0.000 2.159 380 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.227 380 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.227 380 G C -0.380 174.243 174.900 -0.462 0.000 0.986 380 G CA -0.339 44.567 45.100 -0.322 0.000 0.651 380 G HN 0.189 nan 8.290 nan 0.000 0.523 381 Y N 0.659 120.824 120.300 -0.225 0.000 2.342 381 Y HA 0.656 5.204 4.550 -0.004 0.000 0.334 381 Y C 1.176 176.907 175.900 -0.281 0.000 1.067 381 Y CA -0.851 57.097 58.100 -0.253 0.000 1.128 381 Y CB 0.962 39.279 38.460 -0.240 0.000 1.200 381 Y HN 0.060 nan 8.280 nan 0.000 0.464 382 R N 3.675 124.042 120.500 -0.221 0.000 2.248 382 R HA 0.267 4.604 4.340 -0.004 0.000 0.328 382 R C -0.778 175.244 176.300 -0.464 0.000 1.067 382 R CA -0.085 55.892 56.100 -0.206 0.000 0.924 382 R CB 0.099 30.329 30.300 -0.116 0.000 1.013 382 R HN 0.654 nan 8.270 nan 0.000 0.454 383 H N 1.674 120.716 119.070 -0.046 0.000 2.949 383 H HA 0.336 4.890 4.556 -0.004 0.000 0.356 383 H C -0.130 175.260 175.328 0.104 0.000 1.212 383 H CA -0.975 55.022 56.048 -0.084 0.000 1.136 383 H CB 1.659 31.265 29.762 -0.260 0.000 1.869 383 H HN 0.318 nan 8.280 nan 0.000 0.556 384 I N 1.262 121.913 120.570 0.136 0.000 2.416 384 I HA 0.032 4.199 4.170 -0.004 0.000 0.288 384 I C 0.365 176.534 176.117 0.087 0.000 1.051 384 I CA 0.170 61.524 61.300 0.090 0.000 1.375 384 I CB 0.330 38.301 38.000 -0.047 0.000 1.407 384 I HN 0.147 nan 8.210 nan 0.000 0.516 385 c N 7.221 125.808 118.600 -0.022 0.000 2.382 385 c HA 0.419 4.987 4.570 -0.004 0.000 0.327 385 c C -0.419 173.543 174.090 -0.214 0.000 1.250 385 c CA -0.493 55.601 56.329 -0.391 0.000 1.707 385 c CB 0.747 42.771 42.510 -0.810 0.000 2.272 385 c HN 0.633 nan 8.230 nan 0.000 0.506 386 Y N 4.711 124.694 120.300 -0.527 0.000 2.335 386 Y HA 0.651 5.198 4.550 -0.004 0.000 0.339 386 Y C -0.993 174.470 175.900 -0.729 0.000 0.987 386 Y CA -0.900 56.828 58.100 -0.619 0.000 1.140 386 Y CB 0.306 38.480 38.460 -0.477 0.000 1.173 386 Y HN 0.636 nan 8.280 nan 0.000 0.486 387 F N 3.880 123.068 119.950 -1.270 0.000 2.480 387 F HA 0.429 4.954 4.527 -0.004 0.000 0.329 387 F C -0.150 174.901 175.800 -1.249 0.000 1.091 387 F CA -0.965 56.260 58.000 -1.292 0.000 0.972 387 F CB 1.675 39.534 39.000 -1.902 0.000 1.150 387 F HN 0.306 nan 8.300 nan 0.000 0.467 388 Q N 2.338 121.809 119.800 -0.549 0.000 2.241 388 Q HA 0.335 4.673 4.340 -0.004 0.000 0.254 388 Q C 0.981 176.941 176.000 -0.066 0.000 0.917 388 Q CA -0.231 55.377 55.803 -0.324 0.000 0.919 388 Q CB 1.435 30.051 28.738 -0.203 0.000 1.237 388 Q HN 0.704 nan 8.270 nan 0.000 0.434 389 I N -0.606 120.010 120.570 0.077 0.000 2.530 389 I HA -0.145 4.023 4.170 -0.004 0.000 0.257 389 I C 0.386 176.702 176.117 0.331 0.000 1.179 389 I CA 1.467 62.959 61.300 0.320 0.000 1.440 389 I CB -0.052 38.160 38.000 0.353 0.000 1.087 389 I HN 0.441 nan 8.210 nan 0.000 0.440 390 D N 0.626 121.121 120.400 0.159 0.000 2.559 390 D HA 0.232 4.870 4.640 -0.004 0.000 0.234 390 D C -0.192 176.127 176.300 0.033 0.000 1.226 390 D CA -0.369 53.679 54.000 0.080 0.000 0.830 390 D CB -0.018 40.811 40.800 0.048 0.000 1.028 390 D HN 0.393 nan 8.370 nan 0.000 0.492 391 K N 0.403 120.845 120.400 0.070 0.000 2.471 391 K HA 0.286 4.604 4.320 -0.004 0.000 0.252 391 K C 0.463 177.107 176.600 0.073 0.000 0.938 391 K CA -0.874 55.424 56.287 0.017 0.000 0.796 391 K CB 2.226 34.704 32.500 -0.036 0.000 1.161 391 K HN -0.311 nan 8.250 nan 0.000 0.425 392 K N 0.593 120.996 120.400 0.005 0.000 2.217 392 K HA 0.014 4.331 4.320 -0.004 0.000 0.202 392 K C -0.072 176.554 176.600 0.043 0.000 1.051 392 K CA 1.050 57.363 56.287 0.044 0.000 0.952 392 K CB 0.075 32.561 32.500 -0.023 0.000 0.736 392 K HN 0.561 nan 8.250 nan 0.000 0.453 393 D N 1.359 121.719 120.400 -0.066 0.000 2.280 393 D HA 0.070 4.708 4.640 -0.004 0.000 0.243 393 D C 0.461 176.544 176.300 -0.361 0.000 1.129 393 D CA -0.289 53.609 54.000 -0.170 0.000 0.848 393 D CB 1.056 41.780 40.800 -0.127 0.000 1.107 393 D HN 0.150 nan 8.370 nan 0.000 0.471 394 c N 1.016 119.224 118.600 -0.655 0.000 2.345 394 c HA 0.792 5.360 4.570 -0.004 0.000 0.369 394 c C 0.388 174.083 174.090 -0.659 0.000 1.273 394 c CA -0.522 55.205 56.329 -1.003 0.000 2.310 394 c CB 0.840 42.090 42.510 -2.100 0.000 2.219 394 c HN 0.474 nan 8.230 nan 0.000 0.587 395 T N 1.376 115.582 114.554 -0.580 0.000 2.809 395 T HA 0.478 4.825 4.350 -0.004 0.000 0.284 395 T C -0.789 173.704 174.700 -0.346 0.000 0.992 395 T CA 0.141 62.053 62.100 -0.313 0.000 0.957 395 T CB 0.464 69.281 68.868 -0.085 0.000 0.942 395 T HN 0.474 nan 8.240 nan 0.000 0.439 396 F N 3.314 123.151 119.950 -0.188 0.000 2.495 396 F HA 0.272 4.796 4.527 -0.004 0.000 0.365 396 F C 1.650 177.292 175.800 -0.262 0.000 1.090 396 F CA -0.853 57.024 58.000 -0.205 0.000 1.235 396 F CB 0.490 39.369 39.000 -0.201 0.000 1.119 396 F HN 0.580 nan 8.300 nan 0.000 0.562 397 I N -0.654 119.819 120.570 -0.161 0.000 3.941 397 I HA 0.226 4.393 4.170 -0.004 0.000 0.321 397 I C 0.215 176.157 176.117 -0.292 0.000 1.284 397 I CA 0.129 61.137 61.300 -0.485 0.000 1.226 397 I CB 0.037 37.487 38.000 -0.917 0.000 1.045 397 I HN 0.492 nan 8.210 nan 0.000 0.420 398 T N 0.199 114.642 114.554 -0.186 0.000 2.906 398 T HA 0.716 5.064 4.350 -0.004 0.000 0.295 398 T C -0.687 173.645 174.700 -0.614 0.000 1.075 398 T CA -0.680 61.294 62.100 -0.210 0.000 1.005 398 T CB 2.723 71.549 68.868 -0.070 0.000 1.136 398 T HN 0.502 nan 8.240 nan 0.000 0.498 399 K N -0.362 119.498 120.400 -0.900 0.000 2.658 399 K HA 0.764 5.082 4.320 -0.004 0.000 0.293 399 K C -0.519 175.417 176.600 -1.106 0.000 1.026 399 K CA -0.843 54.577 56.287 -1.445 0.000 0.871 399 K CB 1.261 33.323 32.500 -0.730 0.000 1.524 399 K HN 1.628 nan 8.250 nan 0.000 0.400 400 G N -0.095 108.096 108.800 -1.014 0.000 2.351 400 G HA2 0.111 4.069 3.960 -0.004 0.000 0.353 400 G HA3 0.111 4.069 3.960 -0.004 0.000 0.353 400 G C -0.828 173.525 174.900 -0.911 0.000 1.358 400 G CA -0.357 44.327 45.100 -0.693 0.000 0.995 400 G HN 1.059 nan 8.290 nan 0.000 0.611 401 T N -0.406 113.752 114.554 -0.660 0.000 3.855 401 T HA 0.579 4.927 4.350 -0.004 0.000 0.306 401 T C 0.202 174.637 174.700 -0.441 0.000 1.575 401 T CA 0.506 61.973 62.100 -1.055 0.000 1.214 401 T CB -0.911 67.636 68.868 -0.535 0.000 1.262 401 T HN 1.521 nan 8.240 nan 0.000 0.883 402 W N -0.206 120.877 121.300 -0.361 0.000 2.895 402 W HA 0.642 5.300 4.660 -0.004 0.000 0.377 402 W C -1.490 175.021 176.519 -0.012 0.000 1.191 402 W CA -0.980 56.337 57.345 -0.047 0.000 1.179 402 W CB 0.580 30.012 29.460 -0.046 0.000 1.469 402 W HN 0.224 nan 8.180 nan 0.000 0.577 403 E N 0.612 121.013 120.200 0.335 0.000 2.367 403 E HA 0.463 4.811 4.350 -0.004 0.000 0.273 403 E C -1.313 175.420 176.600 0.221 0.000 0.903 403 E CA -1.145 55.254 56.400 -0.002 0.000 0.764 403 E CB 3.368 33.098 29.700 0.050 0.000 1.252 403 E HN 0.150 nan 8.360 nan 0.000 0.446 404 V N 3.341 123.252 119.914 -0.005 0.000 2.498 404 V HA 0.038 4.155 4.120 -0.004 0.000 0.279 404 V C 1.144 177.334 176.094 0.160 0.000 1.048 404 V CA -0.085 62.308 62.300 0.154 0.000 0.967 404 V CB 0.749 32.563 31.823 -0.015 0.000 0.988 404 V HN 0.675 nan 8.190 nan 0.000 0.473 405 I N 3.048 123.739 120.570 0.201 0.000 2.400 405 I HA 0.262 4.430 4.170 -0.004 0.000 0.248 405 I C 1.103 177.334 176.117 0.190 0.000 1.109 405 I CA 1.197 62.604 61.300 0.179 0.000 1.425 405 I CB -0.762 37.285 38.000 0.078 0.000 1.094 405 I HN 0.751 nan 8.210 nan 0.000 0.425 406 G N 0.591 109.505 108.800 0.189 0.000 2.547 406 G HA2 0.542 4.500 3.960 -0.004 0.000 0.291 406 G HA3 0.542 4.500 3.960 -0.004 0.000 0.291 406 G C -1.403 173.586 174.900 0.148 0.000 1.471 406 G CA -0.566 44.638 45.100 0.173 0.000 0.798 406 G HN -0.044 nan 8.290 nan 0.000 0.504 407 I N 1.429 122.019 120.570 0.032 0.000 2.315 407 I HA 0.282 4.449 4.170 -0.004 0.000 0.291 407 I C 0.632 176.703 176.117 -0.077 0.000 1.006 407 I CA -0.651 60.576 61.300 -0.121 0.000 1.265 407 I CB 1.894 39.551 38.000 -0.571 0.000 1.387 407 I HN 0.490 nan 8.210 nan 0.000 0.475 408 E N 4.861 125.079 120.200 0.031 0.000 2.251 408 E HA 0.316 4.663 4.350 -0.004 0.000 0.194 408 E C 0.201 176.743 176.600 -0.097 0.000 0.964 408 E CA 0.235 56.684 56.400 0.082 0.000 0.868 408 E CB 0.721 30.568 29.700 0.244 0.000 0.828 408 E HN 0.674 nan 8.360 nan 0.000 0.481 409 A N 0.451 123.134 122.820 -0.228 0.000 2.608 409 A HA 0.600 4.918 4.320 -0.004 0.000 0.292 409 A C -2.014 175.494 177.584 -0.127 0.000 1.066 409 A CA -0.666 51.156 52.037 -0.358 0.000 0.676 409 A CB 1.196 19.497 19.000 -1.165 0.000 1.277 409 A HN 0.040 nan 8.150 nan 0.000 0.413 410 L N 1.270 122.453 121.223 -0.066 0.000 2.470 410 L HA 0.819 5.157 4.340 -0.004 0.000 0.268 410 L C 0.045 176.938 176.870 0.039 0.000 0.964 410 L CA 0.535 55.372 54.840 -0.005 0.000 0.839 410 L CB 2.105 44.186 42.059 0.036 0.000 1.276 410 L HN 1.272 nan 8.230 nan 0.000 0.403 411 T N -0.285 114.312 114.554 0.072 0.000 2.910 411 T HA 0.425 4.773 4.350 -0.004 0.000 0.287 411 T C 1.052 175.795 174.700 0.070 0.000 1.050 411 T CA 0.045 62.200 62.100 0.091 0.000 1.011 411 T CB 1.267 70.228 68.868 0.155 0.000 1.195 411 T HN 0.677 nan 8.240 nan 0.000 0.540 412 S N -0.056 115.685 115.700 0.069 0.000 2.419 412 S HA -0.125 4.343 4.470 -0.004 0.000 0.235 412 S C 0.921 175.510 174.600 -0.018 0.000 1.019 412 S CA 1.306 59.533 58.200 0.046 0.000 0.982 412 S CB -0.535 62.695 63.200 0.049 0.000 0.789 412 S HN 0.758 nan 8.310 nan 0.000 0.490 413 D N -0.872 119.501 120.400 -0.044 0.000 2.422 413 D HA 0.254 4.891 4.640 -0.004 0.000 0.218 413 D C -0.495 175.471 176.300 -0.556 0.000 1.047 413 D CA 0.485 54.327 54.000 -0.262 0.000 0.885 413 D CB 0.337 40.995 40.800 -0.238 0.000 1.035 413 D HN 0.434 nan 8.370 nan 0.000 0.502 414 Y N 0.001 120.247 120.300 -0.090 0.000 2.553 414 Y HA 0.479 5.027 4.550 -0.004 0.000 0.347 414 Y C -0.599 175.138 175.900 -0.271 0.000 1.019 414 Y CA -1.000 56.960 58.100 -0.232 0.000 1.032 414 Y CB 2.505 40.712 38.460 -0.421 0.000 1.284 414 Y HN -0.279 nan 8.280 nan 0.000 0.466 415 L N 2.755 123.864 121.223 -0.190 0.000 2.341 415 L HA 0.629 4.966 4.340 -0.004 0.000 0.278 415 L C -1.883 174.875 176.870 -0.186 0.000 1.005 415 L CA -0.658 54.066 54.840 -0.194 0.000 0.818 415 L CB 0.977 42.823 42.059 -0.356 0.000 1.259 415 L HN 0.608 nan 8.230 nan 0.000 0.418 416 Y N 4.733 124.973 120.300 -0.099 0.000 2.341 416 Y HA 0.543 5.091 4.550 -0.004 0.000 0.337 416 Y C -0.437 175.487 175.900 0.041 0.000 1.014 416 Y CA -0.483 57.573 58.100 -0.073 0.000 1.111 416 Y CB 1.290 39.642 38.460 -0.180 0.000 1.194 416 Y HN 0.524 nan 8.280 nan 0.000 0.462 417 Y N 0.815 121.188 120.300 0.122 0.000 2.615 417 Y HA 0.815 5.363 4.550 -0.004 0.000 0.341 417 Y C -1.748 174.245 175.900 0.156 0.000 1.089 417 Y CA -1.786 56.374 58.100 0.100 0.000 1.049 417 Y CB 1.209 39.701 38.460 0.055 0.000 1.296 417 Y HN 0.296 nan 8.280 nan 0.000 0.470 418 I N 3.065 123.803 120.570 0.281 0.000 2.412 418 I HA 0.615 4.783 4.170 -0.004 0.000 0.296 418 I C -0.172 176.125 176.117 0.301 0.000 0.987 418 I CA -0.312 61.096 61.300 0.180 0.000 1.180 418 I CB 1.577 39.638 38.000 0.101 0.000 1.340 418 I HN 0.913 nan 8.210 nan 0.000 0.455 419 S N 3.716 119.565 115.700 0.248 0.000 2.656 419 S HA 0.459 4.927 4.470 -0.004 0.000 0.273 419 S C -0.440 174.224 174.600 0.107 0.000 1.168 419 S CA -0.793 57.547 58.200 0.234 0.000 0.817 419 S CB 1.919 65.279 63.200 0.268 0.000 1.146 419 S HN 0.583 nan 8.310 nan 0.000 0.475 420 N N -0.374 118.383 118.700 0.095 0.000 2.321 420 N HA 0.145 4.882 4.740 -0.004 0.000 0.242 420 N C 0.585 176.083 175.510 -0.020 0.000 1.141 420 N CA -0.203 52.861 53.050 0.022 0.000 0.864 420 N CB 0.251 38.737 38.487 -0.002 0.000 1.100 420 N HN 0.826 nan 8.380 nan 0.000 0.510 421 E N -0.031 120.017 120.200 -0.253 0.000 2.110 421 E HA -0.220 4.127 4.350 -0.004 0.000 0.193 421 E C -0.336 176.129 176.600 -0.224 0.000 0.988 421 E CA 0.317 56.329 56.400 -0.647 0.000 0.804 421 E CB -0.110 28.563 29.700 -1.712 0.000 0.745 421 E HN 0.401 nan 8.360 nan 0.000 0.458 422 Y N 2.187 122.397 120.300 -0.151 0.000 2.802 422 Y HA -0.147 4.401 4.550 -0.004 0.000 0.333 422 Y C 0.379 176.246 175.900 -0.056 0.000 1.244 422 Y CA 0.907 58.966 58.100 -0.068 0.000 1.558 422 Y CB 0.013 38.456 38.460 -0.028 0.000 1.233 422 Y HN 0.091 nan 8.280 nan 0.000 0.547 423 K N 3.501 123.631 120.400 -0.450 0.000 3.193 423 K HA -0.255 4.063 4.320 -0.004 0.000 0.294 423 K C 0.875 177.405 176.600 -0.117 0.000 1.185 423 K CA 0.792 56.861 56.287 -0.363 0.000 0.866 423 K CB -1.835 30.371 32.500 -0.490 0.000 1.227 423 K HN 1.277 nan 8.250 nan 0.000 0.467 424 G N 0.715 109.468 108.800 -0.078 0.000 2.258 424 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.274 424 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.274 424 G C 0.042 174.929 174.900 -0.021 0.000 1.021 424 G CA 0.837 45.936 45.100 -0.001 0.000 0.798 424 G HN 0.351 nan 8.290 nan 0.000 0.507 425 M N 0.961 120.483 119.600 -0.130 0.000 2.111 425 M HA 0.219 4.697 4.480 -0.004 0.000 0.351 425 M C -0.845 175.219 176.300 -0.394 0.000 1.214 425 M CA -1.982 53.086 55.300 -0.386 0.000 1.120 425 M CB 1.468 33.923 32.600 -0.242 0.000 1.443 425 M HN -0.056 nan 8.290 nan 0.000 0.429 426 P HA -0.091 nan 4.420 nan 0.000 0.225 426 P C 1.005 178.157 177.300 -0.247 0.000 1.148 426 P CA 1.194 64.111 63.100 -0.306 0.000 0.779 426 P CB 0.136 31.658 31.700 -0.296 0.000 0.780 427 G N -0.652 107.938 108.800 -0.351 0.000 3.141 427 G HA2 0.287 4.244 3.960 -0.004 0.000 0.218 427 G HA3 0.287 4.244 3.960 -0.004 0.000 0.218 427 G C 0.684 175.586 174.900 0.003 0.000 1.170 427 G CA 0.100 45.128 45.100 -0.121 0.000 0.769 427 G HN 0.425 nan 8.290 nan 0.000 0.546 428 G N -0.164 108.582 108.800 -0.090 0.000 2.471 428 G HA2 0.643 4.600 3.960 -0.004 0.000 0.332 428 G HA3 0.643 4.600 3.960 -0.004 0.000 0.332 428 G C -0.819 173.956 174.900 -0.207 0.000 1.176 428 G CA -0.772 44.303 45.100 -0.042 0.000 0.949 428 G HN 0.082 nan 8.290 nan 0.000 0.488 429 R N 1.129 121.459 120.500 -0.284 0.000 2.538 429 R HA 0.422 4.760 4.340 -0.004 0.000 0.292 429 R C -1.273 174.982 176.300 -0.074 0.000 1.008 429 R CA -0.808 55.108 56.100 -0.306 0.000 0.896 429 R CB 2.099 31.977 30.300 -0.702 0.000 1.187 429 R HN 0.573 nan 8.270 nan 0.000 0.440 430 N N 1.603 120.279 118.700 -0.041 0.000 2.284 430 N HA 0.346 5.083 4.740 -0.004 0.000 0.289 430 N C -1.236 174.113 175.510 -0.268 0.000 1.179 430 N CA -0.830 52.105 53.050 -0.193 0.000 0.774 430 N CB 2.703 40.952 38.487 -0.398 0.000 1.548 430 N HN 0.254 nan 8.380 nan 0.000 0.473 431 L N 2.179 123.106 121.223 -0.492 0.000 2.305 431 L HA 0.451 4.789 4.340 -0.004 0.000 0.281 431 L C -1.343 175.130 176.870 -0.663 0.000 1.085 431 L CA 0.061 54.653 54.840 -0.415 0.000 0.813 431 L CB -0.098 41.736 42.059 -0.375 0.000 1.157 431 L HN 0.412 nan 8.230 nan 0.000 0.436 432 Y N 3.599 123.552 120.300 -0.578 0.000 2.602 432 Y HA 0.590 5.138 4.550 -0.004 0.000 0.342 432 Y C -0.325 175.248 175.900 -0.545 0.000 1.029 432 Y CA -0.863 56.840 58.100 -0.662 0.000 1.080 432 Y CB 1.648 39.483 38.460 -1.041 0.000 1.284 432 Y HN 0.471 nan 8.280 nan 0.000 0.485 433 K N 2.610 122.870 120.400 -0.233 0.000 2.443 433 K HA 0.650 4.968 4.320 -0.004 0.000 0.252 433 K C -1.997 174.563 176.600 -0.067 0.000 0.933 433 K CA -0.587 55.495 56.287 -0.342 0.000 0.792 433 K CB 1.782 33.996 32.500 -0.477 0.000 1.185 433 K HN 0.809 nan 8.250 nan 0.000 0.425 434 I N 3.261 123.846 120.570 0.025 0.000 2.466 434 I HA 0.207 4.375 4.170 -0.004 0.000 0.289 434 I C -0.727 175.466 176.117 0.127 0.000 1.026 434 I CA -0.659 60.727 61.300 0.144 0.000 1.078 434 I CB 1.895 40.007 38.000 0.186 0.000 1.249 434 I HN 0.734 nan 8.210 nan 0.000 0.429 435 Q N 6.185 126.050 119.800 0.110 0.000 2.286 435 Q HA 0.180 4.518 4.340 -0.004 0.000 0.267 435 Q C 0.403 176.326 176.000 -0.129 0.000 1.028 435 Q CA -0.112 55.578 55.803 -0.189 0.000 0.901 435 Q CB 1.116 29.781 28.738 -0.121 0.000 1.183 435 Q HN 0.821 nan 8.270 nan 0.000 0.392 436 L N 2.405 123.481 121.223 -0.244 0.000 2.191 436 L HA -0.163 4.174 4.340 -0.004 0.000 0.212 436 L C 2.057 178.796 176.870 -0.219 0.000 1.103 436 L CA 1.305 56.081 54.840 -0.107 0.000 0.769 436 L CB -0.336 41.640 42.059 -0.137 0.000 0.908 436 L HN 0.657 nan 8.230 nan 0.000 0.438 437 S N -2.709 112.836 115.700 -0.259 0.000 2.593 437 S HA 0.008 4.476 4.470 -0.004 0.000 0.217 437 S C 0.387 174.816 174.600 -0.286 0.000 0.966 437 S CA -0.156 57.888 58.200 -0.260 0.000 0.914 437 S CB 0.101 63.186 63.200 -0.190 0.000 0.776 437 S HN 0.344 nan 8.310 nan 0.000 0.523 438 D N -0.088 120.145 120.400 -0.278 0.000 2.474 438 D HA 0.173 4.811 4.640 -0.004 0.000 0.234 438 D C -0.371 175.892 176.300 -0.062 0.000 1.323 438 D CA -0.477 53.402 54.000 -0.201 0.000 0.915 438 D CB -0.143 40.594 40.800 -0.105 0.000 1.487 438 D HN -0.044 nan 8.370 nan 0.000 0.524 439 Y N 0.608 120.884 120.300 -0.041 0.000 2.384 439 Y HA -0.147 4.400 4.550 -0.004 0.000 0.289 439 Y C 2.618 178.521 175.900 0.005 0.000 1.152 439 Y CA 1.659 59.747 58.100 -0.020 0.000 1.258 439 Y CB -1.016 37.433 38.460 -0.020 0.000 0.979 439 Y HN 0.422 nan 8.280 nan 0.000 0.549 440 T N -2.687 111.948 114.554 0.136 0.000 3.160 440 T HA -0.017 4.331 4.350 -0.004 0.000 0.257 440 T C 0.613 175.363 174.700 0.082 0.000 1.147 440 T CA 0.211 62.366 62.100 0.092 0.000 1.064 440 T CB -0.122 68.776 68.868 0.050 0.000 0.949 440 T HN -0.131 nan 8.240 nan 0.000 0.526 441 K N 2.344 122.797 120.400 0.089 0.000 2.296 441 K HA 0.516 4.834 4.320 -0.004 0.000 0.257 441 K C -1.179 175.489 176.600 0.114 0.000 1.088 441 K CA -0.375 55.963 56.287 0.085 0.000 0.980 441 K CB 1.337 33.880 32.500 0.071 0.000 1.430 441 K HN 0.161 nan 8.250 nan 0.000 0.441 442 V N 2.383 122.361 119.914 0.107 0.000 2.487 442 V HA 0.356 4.474 4.120 -0.004 0.000 0.298 442 V C -0.088 176.058 176.094 0.088 0.000 1.028 442 V CA -0.654 61.720 62.300 0.123 0.000 0.860 442 V CB 2.013 33.926 31.823 0.151 0.000 0.991 442 V HN 0.549 nan 8.190 nan 0.000 0.427 443 T N 3.419 117.999 114.554 0.042 0.000 2.807 443 T HA 0.254 4.602 4.350 -0.004 0.000 0.279 443 T C -0.425 174.206 174.700 -0.116 0.000 0.993 443 T CA -0.277 61.802 62.100 -0.035 0.000 0.970 443 T CB 1.302 70.115 68.868 -0.092 0.000 0.950 443 T HN 0.772 nan 8.240 nan 0.000 0.441 444 C N 5.527 124.696 119.300 -0.218 0.000 2.373 444 C HA 0.417 4.875 4.460 -0.004 0.000 0.354 444 C C 1.642 176.311 174.990 -0.536 0.000 1.249 444 C CA -0.619 58.010 59.018 -0.649 0.000 1.784 444 C CB -1.919 25.359 27.740 -0.770 0.000 2.408 444 C HN 0.988 nan 8.230 nan 0.000 0.542 445 L N 4.768 125.650 121.223 -0.568 0.000 2.554 445 L HA 0.072 4.410 4.340 -0.004 0.000 0.226 445 L C 2.028 178.577 176.870 -0.535 0.000 1.137 445 L CA 0.932 55.510 54.840 -0.436 0.000 0.863 445 L CB -0.260 41.592 42.059 -0.346 0.000 0.985 445 L HN 0.916 nan 8.230 nan 0.000 0.451 446 S N -3.680 111.589 115.700 -0.719 0.000 2.631 446 S HA -0.015 4.453 4.470 -0.004 0.000 0.246 446 S C 1.823 176.005 174.600 -0.698 0.000 1.068 446 S CA -0.044 57.626 58.200 -0.883 0.000 0.995 446 S CB -0.279 61.997 63.200 -1.539 0.000 0.944 446 S HN 0.280 nan 8.310 nan 0.000 0.529 447 C N 2.354 121.210 119.300 -0.740 0.000 2.353 447 C HA -0.090 4.368 4.460 -0.004 0.000 0.272 447 C C 2.481 177.162 174.990 -0.514 0.000 1.165 447 C CA 1.722 60.218 59.018 -0.871 0.000 1.786 447 C CB -1.118 25.900 27.740 -1.203 0.000 2.071 447 C HN 0.600 nan 8.230 nan 0.000 0.451 448 E N -0.034 119.961 120.200 -0.342 0.000 2.479 448 E HA 0.180 4.528 4.350 -0.004 0.000 0.193 448 E C 1.897 178.440 176.600 -0.094 0.000 1.049 448 E CA -0.053 56.257 56.400 -0.151 0.000 0.870 448 E CB -0.310 29.322 29.700 -0.113 0.000 0.944 448 E HN 0.572 nan 8.360 nan 0.000 0.492 449 L N -0.100 121.055 121.223 -0.114 0.000 2.012 449 L HA -0.124 4.213 4.340 -0.004 0.000 0.210 449 L C 0.898 177.773 176.870 0.008 0.000 1.073 449 L CA 1.283 56.097 54.840 -0.045 0.000 0.748 449 L CB -0.123 41.919 42.059 -0.029 0.000 0.891 449 L HN 0.151 nan 8.230 nan 0.000 0.431 450 N N -1.445 117.277 118.700 0.036 0.000 2.946 450 N HA 0.078 4.815 4.740 -0.004 0.000 0.213 450 N C -2.133 173.403 175.510 0.043 0.000 1.440 450 N CA -0.566 52.502 53.050 0.030 0.000 0.745 450 N CB 1.044 39.542 38.487 0.020 0.000 1.471 450 N HN -0.189 nan 8.380 nan 0.000 0.569 451 P HA -0.163 nan 4.420 nan 0.000 0.218 451 P C 0.343 177.692 177.300 0.081 0.000 1.146 451 P CA 1.415 64.572 63.100 0.095 0.000 0.813 451 P CB 0.492 32.266 31.700 0.123 0.000 0.778 452 E N -0.379 119.847 120.200 0.044 0.000 2.086 452 E HA -0.036 4.311 4.350 -0.004 0.000 0.190 452 E C 2.360 178.962 176.600 0.004 0.000 0.975 452 E CA 0.740 57.156 56.400 0.028 0.000 0.813 452 E CB -0.592 29.116 29.700 0.015 0.000 0.768 452 E HN 0.201 nan 8.360 nan 0.000 0.457 453 R N -0.531 119.960 120.500 -0.016 0.000 2.140 453 R HA 0.153 4.491 4.340 -0.004 0.000 0.213 453 R C -0.286 175.961 176.300 -0.088 0.000 1.059 453 R CA 0.605 56.671 56.100 -0.057 0.000 1.000 453 R CB 0.280 30.537 30.300 -0.072 0.000 0.910 453 R HN 0.129 nan 8.270 nan 0.000 0.455 454 c N 0.983 119.541 118.600 -0.071 0.000 2.316 454 c HA 0.412 4.980 4.570 -0.004 0.000 0.324 454 c C 0.015 174.062 174.090 -0.072 0.000 1.226 454 c CA -0.684 55.538 56.329 -0.178 0.000 1.450 454 c CB 1.405 43.765 42.510 -0.250 0.000 2.123 454 c HN 0.530 nan 8.230 nan 0.000 0.454 455 Q N 0.492 120.243 119.800 -0.082 0.000 2.113 455 Q HA 0.174 4.511 4.340 -0.004 0.000 0.225 455 Q C -0.945 175.105 176.000 0.084 0.000 0.786 455 Q CA 0.075 55.921 55.803 0.072 0.000 0.989 455 Q CB 1.363 30.172 28.738 0.119 0.000 1.174 455 Q HN 0.790 nan 8.270 nan 0.000 0.470 456 Y N 0.552 120.722 120.300 -0.217 0.000 2.445 456 Y HA 0.366 4.914 4.550 -0.004 0.000 0.332 456 Y C -1.559 174.188 175.900 -0.254 0.000 1.037 456 Y CA -1.043 56.970 58.100 -0.145 0.000 1.296 456 Y CB 0.673 39.065 38.460 -0.114 0.000 1.099 456 Y HN -0.072 nan 8.280 nan 0.000 0.496 457 Y N 2.247 122.505 120.300 -0.070 0.000 2.446 457 Y HA 0.648 5.196 4.550 -0.004 0.000 0.338 457 Y C 0.298 176.166 175.900 -0.053 0.000 1.055 457 Y CA -0.543 57.520 58.100 -0.061 0.000 1.101 457 Y CB 2.129 40.512 38.460 -0.127 0.000 1.221 457 Y HN 0.506 nan 8.280 nan 0.000 0.460 458 S N 1.008 116.813 115.700 0.176 0.000 2.632 458 S HA 0.869 5.337 4.470 -0.004 0.000 0.289 458 S C -1.520 173.160 174.600 0.132 0.000 1.115 458 S CA -0.771 57.512 58.200 0.138 0.000 0.889 458 S CB 1.856 65.148 63.200 0.154 0.000 1.116 458 S HN 0.620 nan 8.310 nan 0.000 0.486 459 V N 0.223 120.211 119.914 0.122 0.000 3.130 459 V HA 0.898 5.015 4.120 -0.004 0.000 0.310 459 V C -1.264 174.912 176.094 0.138 0.000 1.158 459 V CA -0.290 62.056 62.300 0.077 0.000 1.029 459 V CB 2.323 34.117 31.823 -0.049 0.000 1.057 459 V HN 1.229 nan 8.190 nan 0.000 0.436 460 S N 3.819 119.588 115.700 0.116 0.000 2.775 460 S HA 0.636 5.104 4.470 -0.004 0.000 0.277 460 S C -1.219 173.530 174.600 0.249 0.000 1.156 460 S CA -0.407 57.961 58.200 0.279 0.000 1.081 460 S CB 0.338 63.760 63.200 0.369 0.000 1.054 460 S HN 0.505 nan 8.310 nan 0.000 0.482 461 F N 2.976 122.970 119.950 0.073 0.000 2.370 461 F HA 0.465 4.990 4.527 -0.004 0.000 0.324 461 F C 1.521 176.886 175.800 -0.725 0.000 1.116 461 F CA -0.176 57.700 58.000 -0.206 0.000 1.123 461 F CB 1.224 40.081 39.000 -0.238 0.000 1.238 461 F HN 0.637 nan 8.300 nan 0.000 0.536 462 S N 1.460 116.577 115.700 -0.972 0.000 2.640 462 S HA 0.187 4.655 4.470 -0.004 0.000 0.262 462 S C 1.231 175.572 174.600 -0.432 0.000 1.232 462 S CA -0.774 56.580 58.200 -1.411 0.000 0.988 462 S CB 0.660 63.163 63.200 -1.162 0.000 1.034 462 S HN 0.497 nan 8.310 nan 0.000 0.569 463 K N 0.889 121.169 120.400 -0.201 0.000 2.059 463 K HA -0.076 4.241 4.320 -0.004 0.000 0.212 463 K C 1.176 177.751 176.600 -0.042 0.000 1.050 463 K CA 1.592 57.851 56.287 -0.047 0.000 0.927 463 K CB -0.531 31.971 32.500 0.003 0.000 0.714 463 K HN 0.657 nan 8.250 nan 0.000 0.447 464 E N -0.754 119.412 120.200 -0.057 0.000 2.496 464 E HA 0.236 4.584 4.350 -0.004 0.000 0.200 464 E C 0.059 176.622 176.600 -0.063 0.000 1.016 464 E CA 0.136 56.517 56.400 -0.032 0.000 0.962 464 E CB 0.482 30.184 29.700 0.002 0.000 1.071 464 E HN 0.242 nan 8.360 nan 0.000 0.457 465 A N 1.211 123.972 122.820 -0.098 0.000 2.847 465 A HA -0.314 4.004 4.320 -0.004 0.000 0.263 465 A C 1.517 179.079 177.584 -0.037 0.000 1.391 465 A CA 1.609 53.610 52.037 -0.060 0.000 0.866 465 A CB -2.106 16.734 19.000 -0.267 0.000 1.057 465 A HN 0.278 nan 8.150 nan 0.000 0.673 466 K N -1.872 118.444 120.400 -0.140 0.000 2.217 466 K HA 0.068 4.386 4.320 -0.004 0.000 0.202 466 K C 0.048 176.288 176.600 -0.600 0.000 1.051 466 K CA 1.472 57.564 56.287 -0.325 0.000 0.952 466 K CB -0.039 32.261 32.500 -0.333 0.000 0.736 466 K HN 0.689 nan 8.250 nan 0.000 0.453 467 Y N -1.201 119.057 120.300 -0.071 0.000 2.609 467 Y HA 0.320 4.868 4.550 -0.004 0.000 0.342 467 Y C -1.050 174.794 175.900 -0.093 0.000 1.058 467 Y CA -1.380 56.677 58.100 -0.072 0.000 1.055 467 Y CB 1.656 40.095 38.460 -0.035 0.000 1.292 467 Y HN -0.039 nan 8.280 nan 0.000 0.476 468 Y N -1.025 119.262 120.300 -0.020 0.000 2.519 468 Y HA 0.504 5.052 4.550 -0.004 0.000 0.336 468 Y C -1.255 174.658 175.900 0.022 0.000 1.089 468 Y CA -1.473 56.466 58.100 -0.268 0.000 1.025 468 Y CB 1.411 39.207 38.460 -1.106 0.000 1.318 468 Y HN 0.604 nan 8.280 nan 0.000 0.452 469 Q N 4.068 123.990 119.800 0.204 0.000 2.278 469 Q HA 0.574 4.912 4.340 -0.004 0.000 0.257 469 Q C -1.751 174.332 176.000 0.138 0.000 0.928 469 Q CA -0.674 55.203 55.803 0.122 0.000 0.932 469 Q CB 1.275 30.056 28.738 0.072 0.000 1.221 469 Q HN 0.969 nan 8.270 nan 0.000 0.434 470 L N 3.942 125.262 121.223 0.161 0.000 2.309 470 L HA 0.508 4.845 4.340 -0.004 0.000 0.282 470 L C -0.540 176.396 176.870 0.109 0.000 1.036 470 L CA -0.758 54.181 54.840 0.164 0.000 0.806 470 L CB 1.346 43.507 42.059 0.171 0.000 1.220 470 L HN 0.604 nan 8.230 nan 0.000 0.429 471 R N 2.183 122.732 120.500 0.081 0.000 2.320 471 R HA 0.290 4.628 4.340 -0.004 0.000 0.319 471 R C -0.902 175.270 176.300 -0.214 0.000 0.969 471 R CA -0.285 55.712 56.100 -0.172 0.000 0.857 471 R CB 1.223 31.492 30.300 -0.052 0.000 1.160 471 R HN 0.570 nan 8.270 nan 0.000 0.491 472 c N 2.581 120.924 118.600 -0.429 0.000 2.369 472 c HA 0.507 5.074 4.570 -0.004 0.000 0.358 472 c C 1.249 175.089 174.090 -0.417 0.000 1.274 472 c CA -0.184 55.773 56.329 -0.620 0.000 1.935 472 c CB 0.073 42.173 42.510 -0.683 0.000 2.431 472 c HN 0.974 nan 8.230 nan 0.000 0.545 473 S N 3.629 119.173 115.700 -0.261 0.000 2.650 473 S HA 0.610 5.077 4.470 -0.004 0.000 0.240 473 S C 0.353 174.891 174.600 -0.103 0.000 1.007 473 S CA 0.242 58.352 58.200 -0.151 0.000 0.984 473 S CB 0.020 63.169 63.200 -0.085 0.000 0.910 473 S HN 1.957 nan 8.310 nan 0.000 0.509 474 G N 1.808 110.532 108.800 -0.126 0.000 2.328 474 G HA2 0.389 4.347 3.960 -0.004 0.000 0.299 474 G HA3 0.389 4.347 3.960 -0.004 0.000 0.299 474 G C -3.080 171.785 174.900 -0.057 0.000 1.435 474 G CA -0.522 44.547 45.100 -0.051 0.000 0.865 474 G HN -0.127 nan 8.290 nan 0.000 0.601 475 P HA 0.156 nan 4.420 nan 0.000 0.241 475 P C 1.168 178.485 177.300 0.030 0.000 1.191 475 P CA 1.203 64.325 63.100 0.037 0.000 0.771 475 P CB 0.574 32.298 31.700 0.039 0.000 0.929 476 G N 0.266 109.011 108.800 -0.093 0.000 2.531 476 G HA2 0.457 4.415 3.960 -0.004 0.000 0.281 476 G HA3 0.457 4.415 3.960 -0.004 0.000 0.281 476 G C -0.470 174.148 174.900 -0.470 0.000 1.382 476 G CA -0.819 44.143 45.100 -0.229 0.000 1.045 476 G HN 0.034 nan 8.290 nan 0.000 0.533 477 L N 1.339 122.210 121.223 -0.586 0.000 2.485 477 L HA 0.152 4.490 4.340 -0.004 0.000 0.275 477 L C -1.840 174.840 176.870 -0.317 0.000 1.207 477 L CA -1.181 53.281 54.840 -0.629 0.000 0.855 477 L CB 0.741 42.536 42.059 -0.439 0.000 1.114 477 L HN 0.231 nan 8.230 nan 0.000 0.485 478 P HA -0.016 nan 4.420 nan 0.000 0.263 478 P C -0.960 176.249 177.300 -0.152 0.000 1.175 478 P CA 0.089 63.089 63.100 -0.166 0.000 0.761 478 P CB 0.508 32.211 31.700 0.005 0.000 0.794 479 L N 5.430 126.470 121.223 -0.306 0.000 2.409 479 L HA 0.478 4.816 4.340 -0.004 0.000 0.272 479 L C -1.714 174.952 176.870 -0.340 0.000 0.980 479 L CA -0.714 54.013 54.840 -0.189 0.000 0.826 479 L CB 0.936 42.911 42.059 -0.140 0.000 1.268 479 L HN 0.220 nan 8.230 nan 0.000 0.407 480 Y N 2.792 123.041 120.300 -0.085 0.000 2.335 480 Y HA 0.740 5.287 4.550 -0.004 0.000 0.338 480 Y C 0.482 176.258 175.900 -0.207 0.000 0.977 480 Y CA -0.542 57.484 58.100 -0.124 0.000 1.114 480 Y CB 1.995 40.358 38.460 -0.162 0.000 1.182 480 Y HN 0.674 nan 8.280 nan 0.000 0.463 481 T N 0.845 115.364 114.554 -0.059 0.000 2.906 481 T HA 0.711 5.058 4.350 -0.004 0.000 0.295 481 T C -1.504 173.022 174.700 -0.289 0.000 1.075 481 T CA -0.887 61.097 62.100 -0.193 0.000 1.005 481 T CB 2.006 70.806 68.868 -0.113 0.000 1.136 481 T HN 0.378 nan 8.240 nan 0.000 0.498 482 L N 2.029 122.949 121.223 -0.505 0.000 2.346 482 L HA 0.611 4.949 4.340 -0.004 0.000 0.276 482 L C -0.796 175.636 176.870 -0.731 0.000 1.006 482 L CA -0.313 54.267 54.840 -0.432 0.000 0.817 482 L CB 1.156 43.039 42.059 -0.292 0.000 1.272 482 L HN 0.814 nan 8.230 nan 0.000 0.421 483 H N 1.462 120.290 119.070 -0.403 0.000 2.865 483 H HA 0.544 5.098 4.556 -0.004 0.000 0.372 483 H C -0.905 174.209 175.328 -0.356 0.000 1.173 483 H CA -0.862 54.873 56.048 -0.522 0.000 1.147 483 H CB 2.040 31.173 29.762 -1.048 0.000 1.805 483 H HN 0.562 nan 8.280 nan 0.000 0.553 484 S N 0.447 116.123 115.700 -0.041 0.000 2.442 484 S HA 0.194 4.662 4.470 -0.004 0.000 0.297 484 S C 0.745 175.353 174.600 0.014 0.000 1.131 484 S CA -0.765 57.456 58.200 0.034 0.000 1.092 484 S CB 1.683 64.932 63.200 0.081 0.000 0.998 484 S HN 0.558 nan 8.310 nan 0.000 0.478 485 S N 2.010 117.728 115.700 0.030 0.000 2.428 485 S HA -0.086 4.381 4.470 -0.004 0.000 0.230 485 S C 1.787 176.425 174.600 0.063 0.000 1.014 485 S CA 0.700 59.008 58.200 0.180 0.000 0.957 485 S CB -0.281 63.013 63.200 0.156 0.000 0.784 485 S HN 0.661 nan 8.310 nan 0.000 0.499 486 V N 3.641 123.543 119.914 -0.021 0.000 2.490 486 V HA -0.144 3.974 4.120 -0.004 0.000 0.250 486 V C 1.265 177.361 176.094 0.004 0.000 1.061 486 V CA 2.062 64.355 62.300 -0.011 0.000 1.064 486 V CB -0.477 31.325 31.823 -0.034 0.000 0.670 486 V HN 0.823 nan 8.190 nan 0.000 0.461 487 N N -3.289 115.416 118.700 0.010 0.000 2.118 487 N HA 0.051 4.788 4.740 -0.004 0.000 0.226 487 N C -0.294 175.226 175.510 0.016 0.000 1.305 487 N CA 0.278 53.333 53.050 0.009 0.000 0.890 487 N CB 0.616 39.109 38.487 0.010 0.000 1.118 487 N HN 0.253 nan 8.380 nan 0.000 0.511 488 D N 0.926 121.355 120.400 0.049 0.000 2.811 488 D HA -0.117 4.521 4.640 -0.004 0.000 0.231 488 D C -0.640 175.689 176.300 0.048 0.000 1.157 488 D CA 1.138 55.186 54.000 0.080 0.000 0.716 488 D CB -0.443 40.379 40.800 0.037 0.000 1.077 488 D HN 0.405 nan 8.370 nan 0.000 0.428 489 K N 0.218 120.641 120.400 0.039 0.000 2.130 489 K HA 0.512 4.830 4.320 -0.004 0.000 0.268 489 K C 0.865 177.490 176.600 0.041 0.000 0.983 489 K CA -0.504 55.804 56.287 0.034 0.000 0.893 489 K CB 1.399 33.906 32.500 0.012 0.000 1.066 489 K HN 0.097 nan 8.250 nan 0.000 0.450 490 G N 2.399 111.225 108.800 0.043 0.000 2.343 490 G HA2 0.181 4.139 3.960 -0.004 0.000 0.254 490 G HA3 0.181 4.139 3.960 -0.004 0.000 0.254 490 G C 0.879 175.672 174.900 -0.178 0.000 1.277 490 G CA -0.292 44.738 45.100 -0.117 0.000 0.909 490 G HN 0.530 nan 8.290 nan 0.000 0.502 491 L N 1.798 122.852 121.223 -0.281 0.000 2.221 491 L HA 0.322 4.659 4.340 -0.004 0.000 0.202 491 L C 1.566 178.329 176.870 -0.178 0.000 1.074 491 L CA 0.706 55.438 54.840 -0.179 0.000 0.795 491 L CB -0.113 41.847 42.059 -0.165 0.000 0.960 491 L HN 0.801 nan 8.230 nan 0.000 0.458 492 R N -2.150 118.197 120.500 -0.256 0.000 2.828 492 R HA 0.318 4.656 4.340 -0.004 0.000 0.280 492 R C -1.734 174.414 176.300 -0.254 0.000 1.020 492 R CA -0.898 55.079 56.100 -0.204 0.000 0.855 492 R CB 1.054 31.263 30.300 -0.153 0.000 1.278 492 R HN -0.283 nan 8.270 nan 0.000 0.495 493 V N 2.862 122.661 119.914 -0.192 0.000 2.461 493 V HA 0.201 4.319 4.120 -0.004 0.000 0.275 493 V C 1.273 177.219 176.094 -0.246 0.000 1.047 493 V CA -0.400 61.788 62.300 -0.186 0.000 0.955 493 V CB 1.198 32.955 31.823 -0.111 0.000 0.988 493 V HN 0.645 nan 8.190 nan 0.000 0.471 494 L N 2.468 123.479 121.223 -0.353 0.000 2.253 494 L HA 0.313 4.650 4.340 -0.004 0.000 0.205 494 L C 0.659 177.304 176.870 -0.375 0.000 1.078 494 L CA 0.648 55.104 54.840 -0.640 0.000 0.805 494 L CB 0.270 41.553 42.059 -1.294 0.000 0.963 494 L HN 0.704 nan 8.230 nan 0.000 0.459 495 E N -0.234 119.882 120.200 -0.140 0.000 2.406 495 E HA 0.090 4.438 4.350 -0.004 0.000 0.297 495 E C -1.209 175.452 176.600 0.101 0.000 0.917 495 E CA -0.338 56.082 56.400 0.033 0.000 0.795 495 E CB 1.097 30.842 29.700 0.075 0.000 1.285 495 E HN 0.164 nan 8.360 nan 0.000 0.400 496 D N 2.724 123.155 120.400 0.052 0.000 2.433 496 D HA 0.176 4.814 4.640 -0.004 0.000 0.211 496 D C -0.183 176.130 176.300 0.021 0.000 1.114 496 D CA -0.217 53.799 54.000 0.025 0.000 0.837 496 D CB 0.090 40.885 40.800 -0.008 0.000 0.984 496 D HN 0.423 nan 8.370 nan 0.000 0.505 497 N N 0.269 118.998 118.700 0.049 0.000 2.754 497 N HA -0.212 4.526 4.740 -0.004 0.000 0.248 497 N C 0.968 176.486 175.510 0.013 0.000 1.093 497 N CA 0.904 53.977 53.050 0.038 0.000 0.699 497 N CB -1.351 37.150 38.487 0.023 0.000 1.016 497 N HN 0.477 nan 8.380 nan 0.000 0.552 498 S N -1.040 114.669 115.700 0.015 0.000 2.382 498 S HA -0.057 4.411 4.470 -0.004 0.000 0.228 498 S C 2.124 176.738 174.600 0.023 0.000 1.027 498 S CA 1.062 59.267 58.200 0.009 0.000 0.991 498 S CB -0.206 62.999 63.200 0.009 0.000 0.823 498 S HN 0.510 nan 8.310 nan 0.000 0.469 499 A N 2.333 125.176 122.820 0.038 0.000 1.865 499 A HA -0.019 4.299 4.320 -0.004 0.000 0.217 499 A C 2.288 179.913 177.584 0.069 0.000 1.191 499 A CA 1.816 53.884 52.037 0.053 0.000 0.623 499 A CB -1.065 17.970 19.000 0.059 0.000 0.826 499 A HN 0.575 nan 8.150 nan 0.000 0.444 500 L N 0.390 121.658 121.223 0.075 0.000 2.046 500 L HA -0.156 4.181 4.340 -0.004 0.000 0.208 500 L C 1.949 178.852 176.870 0.055 0.000 1.077 500 L CA 2.921 57.821 54.840 0.101 0.000 0.747 500 L CB -0.774 41.348 42.059 0.105 0.000 0.896 500 L HN 0.527 nan 8.230 nan 0.000 0.432 501 D N -0.811 119.596 120.400 0.011 0.000 2.149 501 D HA -0.256 4.382 4.640 -0.004 0.000 0.198 501 D C 2.144 178.446 176.300 0.003 0.000 0.990 501 D CA 1.163 55.151 54.000 -0.019 0.000 0.839 501 D CB -0.069 40.709 40.800 -0.037 0.000 0.948 501 D HN 0.152 nan 8.370 nan 0.000 0.460 502 K N 0.194 120.610 120.400 0.026 0.000 1.985 502 K HA -0.119 4.198 4.320 -0.004 0.000 0.210 502 K C 2.208 178.839 176.600 0.052 0.000 1.047 502 K CA 1.244 57.552 56.287 0.036 0.000 0.932 502 K CB -0.554 31.972 32.500 0.044 0.000 0.716 502 K HN 0.310 nan 8.250 nan 0.000 0.439 503 M N 0.762 120.417 119.600 0.091 0.000 2.082 503 M HA -0.203 4.275 4.480 -0.004 0.000 0.258 503 M C 2.175 178.502 176.300 0.046 0.000 1.069 503 M CA 1.558 56.946 55.300 0.147 0.000 1.102 503 M CB -0.417 32.368 32.600 0.308 0.000 1.336 503 M HN 0.058 nan 8.290 nan 0.000 0.404 504 L N 0.074 121.273 121.223 -0.039 0.000 2.549 504 L HA -0.181 4.156 4.340 -0.004 0.000 0.230 504 L C 2.491 179.320 176.870 -0.067 0.000 1.162 504 L CA 0.411 55.169 54.840 -0.138 0.000 0.834 504 L CB -0.656 41.340 42.059 -0.104 0.000 0.947 504 L HN 0.412 nan 8.230 nan 0.000 0.452 505 Q N 0.117 119.906 119.800 -0.018 0.000 2.172 505 Q HA -0.074 4.264 4.340 -0.004 0.000 0.200 505 Q C 1.318 177.325 176.000 0.012 0.000 0.964 505 Q CA 0.965 56.768 55.803 -0.001 0.000 0.855 505 Q CB -0.181 28.565 28.738 0.013 0.000 0.918 505 Q HN 0.632 nan 8.270 nan 0.000 0.444 506 N N 0.379 119.094 118.700 0.025 0.000 2.383 506 N HA 0.047 4.784 4.740 -0.004 0.000 0.192 506 N C -0.166 175.371 175.510 0.045 0.000 1.141 506 N CA 0.145 53.223 53.050 0.047 0.000 0.851 506 N CB 1.001 39.533 38.487 0.076 0.000 0.976 506 N HN -0.030 nan 8.380 nan 0.000 0.465 507 V N 1.034 120.948 119.914 0.000 0.000 2.555 507 V HA 0.199 4.317 4.120 -0.004 0.000 0.302 507 V C 0.233 176.324 176.094 -0.005 0.000 1.038 507 V CA -0.869 61.428 62.300 -0.004 0.000 0.887 507 V CB 2.445 34.201 31.823 -0.112 0.000 0.991 507 V HN 0.001 nan 8.190 nan 0.000 0.434 508 Q N 4.087 123.899 119.800 0.021 0.000 2.664 508 Q HA 0.307 4.645 4.340 -0.004 0.000 0.223 508 Q C -0.432 175.539 176.000 -0.048 0.000 1.298 508 Q CA -0.264 55.528 55.803 -0.019 0.000 0.965 508 Q CB 0.341 29.085 28.738 0.009 0.000 1.510 508 Q HN 0.539 nan 8.270 nan 0.000 0.567 509 M N 3.380 122.938 119.600 -0.071 0.000 2.242 509 M HA 0.281 4.759 4.480 -0.004 0.000 0.344 509 M C -1.865 174.362 176.300 -0.120 0.000 1.140 509 M CA -2.271 52.975 55.300 -0.090 0.000 1.160 509 M CB -0.226 32.325 32.600 -0.082 0.000 1.491 509 M HN 0.278 nan 8.290 nan 0.000 0.459 510 P HA 0.267 nan 4.420 nan 0.000 0.277 510 P C -0.821 176.388 177.300 -0.151 0.000 1.271 510 P CA -0.371 62.632 63.100 -0.161 0.000 0.795 510 P CB 0.700 32.293 31.700 -0.179 0.000 1.101 511 S N -0.997 114.600 115.700 -0.172 0.000 2.689 511 S HA 0.625 5.092 4.470 -0.004 0.000 0.306 511 S C -0.581 173.917 174.600 -0.169 0.000 1.104 511 S CA -0.786 57.328 58.200 -0.143 0.000 0.973 511 S CB 1.853 64.973 63.200 -0.134 0.000 1.121 511 S HN 0.523 nan 8.310 nan 0.000 0.523 512 K N 0.497 120.824 120.400 -0.121 0.000 2.397 512 K HA 0.443 4.760 4.320 -0.004 0.000 0.253 512 K C -1.358 175.186 176.600 -0.094 0.000 0.932 512 K CA -0.565 55.653 56.287 -0.115 0.000 0.795 512 K CB 1.463 33.917 32.500 -0.077 0.000 1.159 512 K HN 0.753 nan 8.250 nan 0.000 0.424 513 K N 4.878 125.213 120.400 -0.108 0.000 2.292 513 K HA 0.364 4.682 4.320 -0.004 0.000 0.257 513 K C -1.701 174.857 176.600 -0.071 0.000 0.940 513 K CA -0.861 55.374 56.287 -0.086 0.000 0.811 513 K CB 1.132 33.565 32.500 -0.111 0.000 1.120 513 K HN 0.451 nan 8.250 nan 0.000 0.428 514 L N 3.860 125.056 121.223 -0.046 0.000 2.343 514 L HA 0.559 4.897 4.340 -0.004 0.000 0.278 514 L C -1.420 175.437 176.870 -0.022 0.000 0.996 514 L CA 0.131 54.968 54.840 -0.004 0.000 0.831 514 L CB 1.476 43.606 42.059 0.117 0.000 1.232 514 L HN 0.851 nan 8.230 nan 0.000 0.413 515 D N 2.733 122.949 120.400 -0.308 0.000 2.825 515 D HA 0.560 5.198 4.640 -0.004 0.000 0.327 515 D C -1.506 174.449 176.300 -0.574 0.000 1.277 515 D CA 0.016 53.756 54.000 -0.433 0.000 0.950 515 D CB 1.630 42.144 40.800 -0.477 0.000 1.438 515 D HN 0.244 nan 8.370 nan 0.000 0.526 516 F N -0.363 119.278 119.950 -0.514 0.000 2.650 516 F HA 0.756 5.281 4.527 -0.004 0.000 0.320 516 F C -0.811 175.062 175.800 0.121 0.000 1.091 516 F CA -1.117 56.687 58.000 -0.328 0.000 0.962 516 F CB 0.956 39.318 39.000 -1.064 0.000 1.363 516 F HN 0.293 nan 8.300 nan 0.000 0.482 517 I N -0.251 120.593 120.570 0.456 0.000 2.828 517 I HA 0.680 4.847 4.170 -0.004 0.000 0.302 517 I C -1.547 174.809 176.117 0.397 0.000 1.101 517 I CA -1.213 60.286 61.300 0.332 0.000 1.031 517 I CB 2.543 40.703 38.000 0.267 0.000 1.231 517 I HN 0.644 nan 8.210 nan 0.000 0.427 518 I N 5.109 125.849 120.570 0.284 0.000 2.321 518 I HA 0.417 4.585 4.170 -0.004 0.000 0.291 518 I C -0.776 175.475 176.117 0.224 0.000 0.998 518 I CA -0.506 60.938 61.300 0.241 0.000 1.227 518 I CB 1.494 39.598 38.000 0.173 0.000 1.368 518 I HN 0.365 nan 8.210 nan 0.000 0.466 519 L N 6.813 128.222 121.223 0.310 0.000 2.349 519 L HA 0.455 4.793 4.340 -0.004 0.000 0.278 519 L C -0.123 176.886 176.870 0.231 0.000 0.996 519 L CA -0.771 54.232 54.840 0.273 0.000 0.825 519 L CB 1.334 43.598 42.059 0.342 0.000 1.243 519 L HN 0.596 nan 8.230 nan 0.000 0.412 520 N N 2.995 121.771 118.700 0.126 0.000 2.740 520 N HA -0.208 4.530 4.740 -0.004 0.000 0.248 520 N C 0.089 175.640 175.510 0.068 0.000 1.062 520 N CA 1.256 54.358 53.050 0.085 0.000 0.704 520 N CB -0.755 37.782 38.487 0.083 0.000 0.968 520 N HN 0.834 nan 8.380 nan 0.000 0.547 521 E N -4.335 115.900 120.200 0.059 0.000 3.763 521 E HA -0.190 4.158 4.350 -0.004 0.000 0.319 521 E C -0.527 176.069 176.600 -0.008 0.000 0.804 521 E CA 1.318 57.733 56.400 0.026 0.000 1.196 521 E CB -1.851 27.856 29.700 0.013 0.000 1.607 521 E HN 0.509 nan 8.360 nan 0.000 0.431 522 T N 0.932 115.481 114.554 -0.009 0.000 2.861 522 T HA 0.408 4.756 4.350 -0.004 0.000 0.287 522 T C -0.045 174.493 174.700 -0.271 0.000 1.003 522 T CA -0.709 61.286 62.100 -0.176 0.000 0.977 522 T CB 1.786 70.490 68.868 -0.273 0.000 0.996 522 T HN -0.032 nan 8.240 nan 0.000 0.448 523 K N 2.226 122.408 120.400 -0.363 0.000 2.276 523 K HA 0.455 4.772 4.320 -0.004 0.000 0.283 523 K C -1.024 175.289 176.600 -0.479 0.000 1.044 523 K CA -0.055 56.024 56.287 -0.347 0.000 0.944 523 K CB 0.548 32.695 32.500 -0.588 0.000 1.012 523 K HN 0.441 nan 8.250 nan 0.000 0.472 524 F N 2.108 122.122 119.950 0.107 0.000 2.507 524 F HA 0.299 4.823 4.527 -0.004 0.000 0.328 524 F C -0.514 175.401 175.800 0.192 0.000 1.136 524 F CA -0.911 57.175 58.000 0.144 0.000 0.930 524 F CB 1.014 40.138 39.000 0.205 0.000 1.166 524 F HN 0.433 nan 8.300 nan 0.000 0.436 525 W N 3.715 125.167 121.300 0.254 0.000 2.237 525 W HA 0.496 5.153 4.660 -0.004 0.000 0.335 525 W C -0.590 176.133 176.519 0.340 0.000 1.230 525 W CA -0.463 57.052 57.345 0.283 0.000 1.253 525 W CB 0.547 30.104 29.460 0.161 0.000 1.129 525 W HN 0.435 nan 8.180 nan 0.000 0.590 526 Y N -0.677 119.963 120.300 0.567 0.000 2.638 526 Y HA 0.588 5.136 4.550 -0.004 0.000 0.335 526 Y C -1.103 175.034 175.900 0.395 0.000 1.155 526 Y CA -1.887 56.542 58.100 0.548 0.000 1.046 526 Y CB 0.969 39.926 38.460 0.828 0.000 1.303 526 Y HN 0.574 nan 8.280 nan 0.000 0.460 527 Q N 2.343 122.387 119.800 0.407 0.000 2.451 527 Q HA 0.792 5.129 4.340 -0.004 0.000 0.281 527 Q C -1.810 174.311 176.000 0.202 0.000 1.099 527 Q CA -1.215 54.696 55.803 0.180 0.000 0.806 527 Q CB 3.438 32.251 28.738 0.125 0.000 1.419 527 Q HN 0.868 nan 8.270 nan 0.000 0.427 528 M N 2.182 121.811 119.600 0.049 0.000 2.326 528 M HA 0.434 4.912 4.480 -0.004 0.000 0.292 528 M C -1.382 174.825 176.300 -0.155 0.000 1.081 528 M CA -0.898 54.357 55.300 -0.075 0.000 0.919 528 M CB 2.280 34.783 32.600 -0.162 0.000 1.634 528 M HN 0.611 nan 8.290 nan 0.000 0.451 529 I N 5.229 125.700 120.570 -0.165 0.000 2.297 529 I HA 0.359 4.527 4.170 -0.004 0.000 0.291 529 I C -0.483 175.457 176.117 -0.295 0.000 1.033 529 I CA -0.282 60.899 61.300 -0.199 0.000 1.253 529 I CB 0.273 38.180 38.000 -0.156 0.000 1.396 529 I HN 0.625 nan 8.210 nan 0.000 0.476 530 L N 8.307 129.300 121.223 -0.382 0.000 2.307 530 L HA 0.466 4.803 4.340 -0.004 0.000 0.282 530 L C -2.189 174.464 176.870 -0.363 0.000 1.051 530 L CA -1.794 52.715 54.840 -0.552 0.000 0.804 530 L CB 1.117 42.652 42.059 -0.873 0.000 1.197 530 L HN 0.259 nan 8.230 nan 0.000 0.431 531 P HA 0.087 nan 4.420 nan 0.000 0.269 531 P C -2.494 174.735 177.300 -0.117 0.000 1.217 531 P CA -0.841 62.162 63.100 -0.162 0.000 0.783 531 P CB -0.100 31.551 31.700 -0.082 0.000 0.898 532 P HA 0.019 nan 4.420 nan 0.000 0.269 532 P C -0.529 176.637 177.300 -0.222 0.000 1.209 532 P CA 0.449 63.371 63.100 -0.297 0.000 0.776 532 P CB -0.261 31.202 31.700 -0.396 0.000 0.876 533 H N -1.523 117.581 119.070 0.057 0.000 2.820 533 H HA -0.225 4.328 4.556 -0.004 0.000 0.295 533 H C 0.036 175.424 175.328 0.099 0.000 1.187 533 H CA -0.327 55.760 56.048 0.065 0.000 1.144 533 H CB -2.383 27.410 29.762 0.052 0.000 1.354 533 H HN 0.314 nan 8.280 nan 0.000 0.395 534 F N 2.434 122.369 119.950 -0.026 0.000 2.604 534 F HA 0.041 4.566 4.527 -0.004 0.000 0.390 534 F C 0.591 176.410 175.800 0.031 0.000 1.053 534 F CA 0.155 58.095 58.000 -0.100 0.000 1.256 534 F CB 0.414 39.243 39.000 -0.285 0.000 0.996 534 F HN 0.284 nan 8.300 nan 0.000 0.564 535 D N 5.938 126.030 120.400 -0.513 0.000 2.462 535 D HA 0.157 4.795 4.640 -0.004 0.000 0.245 535 D C 0.553 176.492 176.300 -0.602 0.000 1.122 535 D CA -0.608 53.152 54.000 -0.400 0.000 0.864 535 D CB 1.027 41.751 40.800 -0.127 0.000 1.098 535 D HN 0.647 nan 8.370 nan 0.000 0.541 536 K N 1.117 121.180 120.400 -0.562 0.000 2.442 536 K HA -0.132 4.185 4.320 -0.004 0.000 0.199 536 K C 1.187 177.773 176.600 -0.024 0.000 1.044 536 K CA 1.088 57.227 56.287 -0.246 0.000 0.941 536 K CB -0.168 32.336 32.500 0.008 0.000 0.759 536 K HN 0.238 nan 8.250 nan 0.000 0.472 537 S N 0.076 115.728 115.700 -0.079 0.000 2.558 537 S HA 0.077 4.545 4.470 -0.004 0.000 0.217 537 S C 0.315 174.877 174.600 -0.064 0.000 0.975 537 S CA -0.479 57.696 58.200 -0.042 0.000 0.912 537 S CB 0.016 63.185 63.200 -0.051 0.000 0.776 537 S HN 0.216 nan 8.310 nan 0.000 0.526 538 K N 0.884 121.221 120.400 -0.105 0.000 2.168 538 K HA 0.476 4.794 4.320 -0.004 0.000 0.239 538 K C -0.672 175.853 176.600 -0.125 0.000 0.999 538 K CA -0.933 55.231 56.287 -0.206 0.000 0.900 538 K CB 0.649 32.874 32.500 -0.458 0.000 1.111 538 K HN -0.075 nan 8.250 nan 0.000 0.452 539 K N 2.212 122.488 120.400 -0.207 0.000 2.389 539 K HA 0.268 4.586 4.320 -0.004 0.000 0.261 539 K C -1.071 175.437 176.600 -0.154 0.000 1.014 539 K CA -0.345 55.901 56.287 -0.068 0.000 0.920 539 K CB 0.630 33.088 32.500 -0.070 0.000 1.149 539 K HN 0.476 nan 8.250 nan 0.000 0.444 540 Y N 3.060 123.394 120.300 0.056 0.000 2.376 540 Y HA 0.261 4.809 4.550 -0.004 0.000 0.325 540 Y C -1.671 174.180 175.900 -0.082 0.000 1.199 540 Y CA -2.082 56.023 58.100 0.009 0.000 1.206 540 Y CB 0.815 39.334 38.460 0.099 0.000 1.229 540 Y HN 0.417 nan 8.280 nan 0.000 0.480 541 P HA 0.181 nan 4.420 nan 0.000 0.278 541 P C -1.191 175.991 177.300 -0.198 0.000 1.238 541 P CA -0.234 62.608 63.100 -0.430 0.000 0.794 541 P CB 1.676 32.777 31.700 -0.999 0.000 0.955 542 L N 3.211 124.365 121.223 -0.115 0.000 2.362 542 L HA 0.512 4.850 4.340 -0.004 0.000 0.275 542 L C -1.101 175.973 176.870 0.340 0.000 0.998 542 L CA -1.172 53.742 54.840 0.124 0.000 0.820 542 L CB 1.725 43.870 42.059 0.144 0.000 1.270 542 L HN 0.173 nan 8.230 nan 0.000 0.415 543 L N 5.544 126.968 121.223 0.335 0.000 2.305 543 L HA 0.494 4.832 4.340 -0.004 0.000 0.284 543 L C -1.208 175.889 176.870 0.379 0.000 1.013 543 L CA -0.323 54.756 54.840 0.398 0.000 0.819 543 L CB 1.524 43.755 42.059 0.286 0.000 1.227 543 L HN 0.619 nan 8.230 nan 0.000 0.417 544 L N 5.229 126.721 121.223 0.448 0.000 2.261 544 L HA 0.397 4.735 4.340 -0.004 0.000 0.289 544 L C -0.518 176.585 176.870 0.388 0.000 1.059 544 L CA 0.204 55.297 54.840 0.421 0.000 0.816 544 L CB 0.557 42.895 42.059 0.466 0.000 1.191 544 L HN 0.639 nan 8.230 nan 0.000 0.431 545 D N 4.728 125.340 120.400 0.354 0.000 2.347 545 D HA 0.300 4.938 4.640 -0.004 0.000 0.235 545 D C -0.966 175.422 176.300 0.147 0.000 1.149 545 D CA -0.048 54.096 54.000 0.241 0.000 0.850 545 D CB 0.966 41.971 40.800 0.341 0.000 1.061 545 D HN 0.275 nan 8.370 nan 0.000 0.487 546 V N 5.277 125.203 119.914 0.020 0.000 2.715 546 V HA 0.330 4.448 4.120 -0.004 0.000 0.310 546 V C -0.114 176.064 176.094 0.140 0.000 1.054 546 V CA -0.688 61.679 62.300 0.112 0.000 0.928 546 V CB 1.638 33.523 31.823 0.103 0.000 1.007 546 V HN 0.634 nan 8.190 nan 0.000 0.437 547 Y N 2.921 123.292 120.300 0.119 0.000 3.183 547 Y HA 0.513 5.061 4.550 -0.004 0.000 0.200 547 Y C 1.674 177.713 175.900 0.231 0.000 0.912 547 Y CA 1.033 59.229 58.100 0.159 0.000 1.642 547 Y CB 0.245 38.780 38.460 0.124 0.000 1.447 547 Y HN 0.714 nan 8.280 nan 0.000 0.421 548 A N 0.947 123.857 122.820 0.150 0.000 2.861 548 A HA -0.177 4.140 4.320 -0.004 0.000 0.261 548 A C 0.875 178.309 177.584 -0.250 0.000 1.351 548 A CA 0.928 53.003 52.037 0.063 0.000 0.904 548 A CB -2.493 16.606 19.000 0.165 0.000 1.076 548 A HN 0.915 nan 8.150 nan 0.000 0.729 549 G N -0.457 107.932 108.800 -0.685 0.000 2.651 549 G HA2 0.494 4.451 3.960 -0.004 0.000 0.260 549 G HA3 0.494 4.451 3.960 -0.004 0.000 0.260 549 G C -1.863 172.736 174.900 -0.502 0.000 1.216 549 G CA -0.581 43.719 45.100 -1.333 0.000 0.913 549 G HN 0.429 nan 8.290 nan 0.000 0.535 550 P HA 0.039 nan 4.420 nan 0.000 0.267 550 P C 0.580 177.759 177.300 -0.202 0.000 1.209 550 P CA 0.213 63.071 63.100 -0.404 0.000 0.763 550 P CB 0.807 31.913 31.700 -0.989 0.000 0.816 551 C N 2.274 121.511 119.300 -0.105 0.000 4.417 551 C HA -0.148 4.309 4.460 -0.004 0.000 0.284 551 C C 1.108 176.120 174.990 0.037 0.000 1.379 551 C CA 1.166 60.080 59.018 -0.173 0.000 1.918 551 C CB -2.627 24.836 27.740 -0.461 0.000 1.280 551 C HN 0.821 nan 8.230 nan 0.000 0.783 552 S N -0.036 115.758 115.700 0.156 0.000 2.645 552 S HA 0.579 5.047 4.470 -0.004 0.000 0.266 552 S C -0.586 174.184 174.600 0.283 0.000 1.258 552 S CA 0.195 58.578 58.200 0.305 0.000 0.990 552 S CB 1.620 65.074 63.200 0.422 0.000 0.967 552 S HN 0.847 nan 8.310 nan 0.000 0.556 553 Q N -0.173 119.819 119.800 0.320 0.000 2.406 553 Q HA 0.339 4.676 4.340 -0.004 0.000 0.244 553 Q C -0.791 175.346 176.000 0.228 0.000 0.884 553 Q CA -0.560 55.421 55.803 0.296 0.000 0.813 553 Q CB 0.990 29.961 28.738 0.388 0.000 1.368 553 Q HN 0.669 nan 8.270 nan 0.000 0.439 554 K N 1.045 121.576 120.400 0.219 0.000 2.358 554 K HA 0.346 4.664 4.320 -0.004 0.000 0.200 554 K C -0.418 176.296 176.600 0.190 0.000 1.030 554 K CA 0.292 56.699 56.287 0.199 0.000 1.097 554 K CB 1.496 34.139 32.500 0.239 0.000 0.862 554 K HN 0.493 nan 8.250 nan 0.000 0.534 555 A N 2.639 125.579 122.820 0.199 0.000 2.267 555 A HA 0.467 4.785 4.320 -0.004 0.000 0.315 555 A C -0.820 176.843 177.584 0.132 0.000 1.297 555 A CA -0.537 51.620 52.037 0.199 0.000 0.865 555 A CB 0.285 19.460 19.000 0.292 0.000 1.165 555 A HN 0.241 nan 8.150 nan 0.000 0.513 556 D N -0.104 120.350 120.400 0.090 0.000 2.759 556 D HA 0.412 5.049 4.640 -0.004 0.000 0.321 556 D C 0.310 176.635 176.300 0.042 0.000 1.267 556 D CA 0.295 54.339 54.000 0.072 0.000 0.933 556 D CB 0.313 41.164 40.800 0.084 0.000 1.431 556 D HN 0.203 nan 8.370 nan 0.000 0.504 557 T N -2.177 112.420 114.554 0.072 0.000 3.186 557 T HA 0.357 4.705 4.350 -0.004 0.000 0.257 557 T C 0.293 174.966 174.700 -0.045 0.000 1.029 557 T CA -0.382 61.749 62.100 0.051 0.000 0.916 557 T CB -0.717 68.223 68.868 0.120 0.000 1.041 557 T HN 0.269 nan 8.240 nan 0.000 0.562 558 V N 2.309 122.097 119.914 -0.211 0.000 2.649 558 V HA 0.377 4.494 4.120 -0.004 0.000 0.292 558 V C -0.022 176.021 176.094 -0.086 0.000 1.055 558 V CA -1.010 61.121 62.300 -0.282 0.000 1.023 558 V CB 0.500 32.027 31.823 -0.495 0.000 0.992 558 V HN 0.579 nan 8.190 nan 0.000 0.480 559 F N 6.113 125.964 119.950 -0.165 0.000 2.404 559 F HA 0.562 5.086 4.527 -0.004 0.000 0.358 559 F C 0.462 176.205 175.800 -0.096 0.000 1.120 559 F CA -0.244 57.686 58.000 -0.116 0.000 1.144 559 F CB 0.216 39.156 39.000 -0.100 0.000 1.133 559 F HN 0.425 nan 8.300 nan 0.000 0.495 560 R N 6.465 126.544 120.500 -0.703 0.000 2.750 560 R HA 0.585 4.922 4.340 -0.004 0.000 0.281 560 R C -1.529 174.361 176.300 -0.682 0.000 0.972 560 R CA -1.097 54.694 56.100 -0.515 0.000 0.912 560 R CB 2.190 32.342 30.300 -0.247 0.000 1.187 560 R HN 0.656 nan 8.270 nan 0.000 0.464 561 L N 4.081 125.075 121.223 -0.382 0.000 2.337 561 L HA 0.385 4.722 4.340 -0.004 0.000 0.269 561 L C -0.715 176.120 176.870 -0.058 0.000 1.018 561 L CA -0.637 54.020 54.840 -0.306 0.000 0.876 561 L CB 0.461 42.472 42.059 -0.080 0.000 1.236 561 L HN 0.779 nan 8.230 nan 0.000 0.436 562 N N 0.197 118.786 118.700 -0.186 0.000 3.479 562 N HA 0.164 4.902 4.740 -0.004 0.000 0.336 562 N C 0.261 175.423 175.510 -0.581 0.000 1.623 562 N CA -0.859 51.983 53.050 -0.346 0.000 0.759 562 N CB 0.157 38.563 38.487 -0.134 0.000 2.016 562 N HN 0.261 nan 8.380 nan 0.000 0.637 563 W N 0.748 121.442 121.300 -1.011 0.000 2.338 563 W HA 0.101 4.758 4.660 -0.004 0.000 0.304 563 W C 2.094 178.547 176.519 -0.109 0.000 1.212 563 W CA 3.008 60.016 57.345 -0.563 0.000 1.264 563 W CB -1.058 28.201 29.460 -0.334 0.000 1.142 563 W HN 0.698 nan 8.180 nan 0.000 0.512 564 A N -0.625 122.158 122.820 -0.060 0.000 1.972 564 A HA -0.198 4.120 4.320 -0.004 0.000 0.219 564 A C 1.933 179.403 177.584 -0.190 0.000 1.169 564 A CA 2.391 54.325 52.037 -0.172 0.000 0.635 564 A CB -1.241 17.739 19.000 -0.033 0.000 0.810 564 A HN 0.309 nan 8.150 nan 0.000 0.446 565 T N -1.164 113.294 114.554 -0.161 0.000 2.684 565 T HA -0.209 4.138 4.350 -0.004 0.000 0.267 565 T C 1.818 176.533 174.700 0.025 0.000 1.036 565 T CA 1.783 63.762 62.100 -0.201 0.000 1.148 565 T CB -0.498 68.066 68.868 -0.506 0.000 0.863 565 T HN 0.698 nan 8.240 nan 0.000 0.436 566 Y N 2.111 122.497 120.300 0.144 0.000 2.145 566 Y HA -0.052 4.496 4.550 -0.004 0.000 0.286 566 Y C 1.975 177.862 175.900 -0.022 0.000 1.145 566 Y CA 0.959 59.174 58.100 0.192 0.000 1.148 566 Y CB -0.828 37.739 38.460 0.178 0.000 0.981 566 Y HN 0.126 nan 8.280 nan 0.000 0.507 567 L N 0.208 120.984 121.223 -0.745 0.000 2.042 567 L HA -0.239 4.099 4.340 -0.004 0.000 0.210 567 L C 2.810 179.421 176.870 -0.432 0.000 1.076 567 L CA 1.413 55.758 54.840 -0.825 0.000 0.749 567 L CB -0.987 40.617 42.059 -0.757 0.000 0.893 567 L HN 0.431 nan 8.230 nan 0.000 0.432 568 A N -1.331 121.316 122.820 -0.289 0.000 1.874 568 A HA -0.160 4.158 4.320 -0.004 0.000 0.214 568 A C 2.508 180.011 177.584 -0.135 0.000 1.189 568 A CA 1.627 53.547 52.037 -0.195 0.000 0.615 568 A CB -0.548 18.333 19.000 -0.199 0.000 0.830 568 A HN 0.328 nan 8.150 nan 0.000 0.443 569 S N -1.057 114.585 115.700 -0.097 0.000 2.345 569 S HA -0.118 4.349 4.470 -0.004 0.000 0.220 569 S C 2.038 176.652 174.600 0.022 0.000 1.031 569 S CA 2.291 60.484 58.200 -0.012 0.000 0.996 569 S CB -0.432 62.820 63.200 0.086 0.000 0.882 569 S HN 0.565 nan 8.310 nan 0.000 0.445 570 T N 1.388 115.950 114.554 0.014 0.000 2.901 570 T HA 0.154 4.501 4.350 -0.004 0.000 0.252 570 T C 1.400 176.085 174.700 -0.024 0.000 1.035 570 T CA 0.669 62.801 62.100 0.054 0.000 1.142 570 T CB -0.148 68.854 68.868 0.223 0.000 0.869 570 T HN 0.316 nan 8.240 nan 0.000 0.442 571 E N 1.292 121.384 120.200 -0.181 0.000 2.479 571 E HA 0.145 4.492 4.350 -0.004 0.000 0.193 571 E C -0.012 176.565 176.600 -0.039 0.000 1.049 571 E CA -0.082 56.243 56.400 -0.125 0.000 0.870 571 E CB -0.433 29.116 29.700 -0.252 0.000 0.944 571 E HN 0.553 nan 8.360 nan 0.000 0.492 572 N N 0.678 119.365 118.700 -0.022 0.000 2.727 572 N HA -0.196 4.541 4.740 -0.004 0.000 0.249 572 N C -0.774 174.793 175.510 0.096 0.000 1.048 572 N CA 0.250 53.344 53.050 0.074 0.000 0.714 572 N CB -1.176 37.409 38.487 0.163 0.000 0.959 572 N HN 0.220 nan 8.380 nan 0.000 0.544 573 I N 0.816 121.373 120.570 -0.021 0.000 2.412 573 I HA 0.369 4.536 4.170 -0.004 0.000 0.296 573 I C 0.527 176.598 176.117 -0.076 0.000 0.987 573 I CA -0.879 60.418 61.300 -0.005 0.000 1.180 573 I CB 1.438 39.440 38.000 0.004 0.000 1.340 573 I HN 0.019 nan 8.210 nan 0.000 0.455 574 I N 6.274 126.809 120.570 -0.057 0.000 2.371 574 I HA 0.197 4.365 4.170 -0.004 0.000 0.290 574 I C -0.431 175.655 176.117 -0.052 0.000 1.028 574 I CA -0.492 60.726 61.300 -0.137 0.000 1.345 574 I CB 1.156 39.065 38.000 -0.151 0.000 1.407 574 I HN 0.189 nan 8.210 nan 0.000 0.501 575 V N 6.618 126.489 119.914 -0.072 0.000 2.357 575 V HA 0.648 4.765 4.120 -0.004 0.000 0.284 575 V C 0.320 176.433 176.094 0.031 0.000 1.018 575 V CA -0.420 61.892 62.300 0.021 0.000 0.841 575 V CB 1.145 32.972 31.823 0.007 0.000 0.991 575 V HN 0.842 nan 8.190 nan 0.000 0.437 576 A N 4.019 126.896 122.820 0.095 0.000 2.354 576 A HA 0.962 5.279 4.320 -0.004 0.000 0.321 576 A C -0.211 177.545 177.584 0.287 0.000 1.125 576 A CA -0.526 51.573 52.037 0.103 0.000 0.799 576 A CB 1.821 20.729 19.000 -0.153 0.000 1.293 576 A HN 0.686 nan 8.150 nan 0.000 0.452 577 S N -0.394 115.528 115.700 0.369 0.000 2.569 577 S HA 0.780 5.248 4.470 -0.004 0.000 0.280 577 S C -1.498 173.482 174.600 0.633 0.000 1.111 577 S CA -0.307 58.155 58.200 0.435 0.000 0.887 577 S CB 1.400 64.790 63.200 0.316 0.000 1.095 577 S HN 0.803 nan 8.310 nan 0.000 0.476 578 F N 1.618 121.811 119.950 0.405 0.000 2.581 578 F HA 0.482 5.007 4.527 -0.004 0.000 0.311 578 F C -1.669 174.335 175.800 0.339 0.000 1.113 578 F CA -0.738 57.517 58.000 0.424 0.000 0.935 578 F CB 1.565 40.765 39.000 0.334 0.000 1.232 578 F HN 0.398 nan 8.300 nan 0.000 0.445 579 D N 4.424 124.605 120.400 -0.364 0.000 2.454 579 D HA 0.403 5.041 4.640 -0.004 0.000 0.225 579 D C 0.296 176.316 176.300 -0.466 0.000 1.081 579 D CA 0.084 53.966 54.000 -0.198 0.000 0.864 579 D CB 1.532 42.372 40.800 0.066 0.000 1.040 579 D HN 0.769 nan 8.370 nan 0.000 0.517 580 G N 1.258 109.890 108.800 -0.279 0.000 2.736 580 G HA2 0.318 4.276 3.960 -0.004 0.000 0.229 580 G HA3 0.318 4.276 3.960 -0.004 0.000 0.229 580 G C 0.127 175.052 174.900 0.043 0.000 1.380 580 G CA -0.736 44.235 45.100 -0.214 0.000 1.040 580 G HN 0.282 nan 8.290 nan 0.000 0.568 581 R N -0.770 119.733 120.500 0.004 0.000 2.640 581 R HA 0.342 4.679 4.340 -0.004 0.000 0.270 581 R C 1.326 177.716 176.300 0.151 0.000 1.024 581 R CA 1.537 57.722 56.100 0.142 0.000 1.085 581 R CB 0.336 30.689 30.300 0.088 0.000 0.963 581 R HN 1.092 nan 8.270 nan 0.000 0.426 582 G N 0.945 109.831 108.800 0.145 0.000 2.268 582 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.240 582 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.240 582 G C 0.167 175.106 174.900 0.065 0.000 1.010 582 G CA 0.211 45.380 45.100 0.116 0.000 0.618 582 G HN 0.750 nan 8.290 nan 0.000 0.516 583 S N 0.502 116.249 115.700 0.079 0.000 2.589 583 S HA 0.642 5.109 4.470 -0.004 0.000 0.265 583 S C 0.904 175.499 174.600 -0.009 0.000 1.342 583 S CA 0.583 58.821 58.200 0.064 0.000 1.005 583 S CB 1.722 64.990 63.200 0.113 0.000 0.909 583 S HN 1.688 nan 8.310 nan 0.000 0.555 584 G N -0.688 108.060 108.800 -0.088 0.000 2.642 584 G HA2 0.493 4.451 3.960 -0.004 0.000 0.291 584 G HA3 0.493 4.451 3.960 -0.004 0.000 0.291 584 G C -0.942 173.820 174.900 -0.230 0.000 1.345 584 G CA -1.020 43.872 45.100 -0.348 0.000 1.043 584 G HN 0.952 nan 8.290 nan 0.000 0.528 585 Y N -2.236 118.068 120.300 0.008 0.000 4.409 585 Y HA -0.214 4.333 4.550 -0.004 0.000 0.228 585 Y C 1.339 177.246 175.900 0.012 0.000 1.108 585 Y CA 1.101 59.210 58.100 0.014 0.000 1.955 585 Y CB -2.228 36.255 38.460 0.040 0.000 1.615 585 Y HN 0.536 nan 8.280 nan 0.000 0.665 586 Q N -0.221 119.598 119.800 0.032 0.000 2.057 586 Q HA 0.507 4.844 4.340 -0.004 0.000 0.216 586 Q C 0.864 176.750 176.000 -0.190 0.000 0.788 586 Q CA 0.177 56.004 55.803 0.040 0.000 1.053 586 Q CB 1.667 30.428 28.738 0.039 0.000 1.210 586 Q HN 0.591 nan 8.270 nan 0.000 0.455 587 G N 0.804 109.353 108.800 -0.418 0.000 2.663 587 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.686 587 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.686 587 G C -0.518 174.013 174.900 -0.616 0.000 1.246 587 G CA -0.611 43.955 45.100 -0.890 0.000 0.795 587 G HN 0.101 nan 8.290 nan 0.000 0.627 588 D N -0.054 119.941 120.400 -0.675 0.000 2.219 588 D HA -0.046 4.592 4.640 -0.004 0.000 0.205 588 D C 2.218 178.230 176.300 -0.480 0.000 0.970 588 D CA 1.294 54.857 54.000 -0.729 0.000 0.851 588 D CB 0.059 40.365 40.800 -0.822 0.000 0.943 588 D HN 0.603 nan 8.370 nan 0.000 0.488 589 K N 0.369 120.550 120.400 -0.366 0.000 2.103 589 K HA -0.093 4.225 4.320 -0.004 0.000 0.207 589 K C 1.968 178.492 176.600 -0.126 0.000 1.048 589 K CA 0.887 57.053 56.287 -0.203 0.000 0.930 589 K CB 0.008 32.407 32.500 -0.168 0.000 0.716 589 K HN 0.113 nan 8.250 nan 0.000 0.444 590 I N 0.183 120.667 120.570 -0.142 0.000 2.339 590 I HA -0.191 3.976 4.170 -0.004 0.000 0.245 590 I C 2.580 178.691 176.117 -0.011 0.000 1.096 590 I CA 0.707 61.994 61.300 -0.021 0.000 1.408 590 I CB -0.096 37.906 38.000 0.003 0.000 1.092 590 I HN 0.292 nan 8.210 nan 0.000 0.423 591 M N 0.269 119.797 119.600 -0.120 0.000 2.086 591 M HA -0.232 4.246 4.480 -0.004 0.000 0.261 591 M C 1.905 178.260 176.300 0.091 0.000 1.067 591 M CA 1.992 57.257 55.300 -0.058 0.000 1.116 591 M CB -0.338 32.139 32.600 -0.205 0.000 1.348 591 M HN 0.252 nan 8.290 nan 0.000 0.407 592 H N -0.560 118.396 119.070 -0.189 0.000 2.553 592 H HA 0.138 4.691 4.556 -0.004 0.000 0.269 592 H C 1.779 177.117 175.328 0.017 0.000 1.011 592 H CA 0.053 55.996 56.048 -0.174 0.000 1.150 592 H CB 0.090 29.660 29.762 -0.320 0.000 1.339 592 H HN 0.531 nan 8.280 nan 0.000 0.604 593 A N 1.481 124.401 122.820 0.167 0.000 2.019 593 A HA -0.112 4.205 4.320 -0.004 0.000 0.219 593 A C 2.102 179.876 177.584 0.317 0.000 1.164 593 A CA 0.939 53.086 52.037 0.183 0.000 0.644 593 A CB -0.552 18.515 19.000 0.111 0.000 0.805 593 A HN 0.568 nan 8.150 nan 0.000 0.449 594 I N -2.907 117.836 120.570 0.289 0.000 3.812 594 I HA 0.122 4.290 4.170 -0.004 0.000 0.320 594 I C 0.456 176.672 176.117 0.165 0.000 1.276 594 I CA -0.401 61.038 61.300 0.231 0.000 1.164 594 I CB -0.752 37.350 38.000 0.169 0.000 1.009 594 I HN 0.224 nan 8.210 nan 0.000 0.431 595 N N 3.048 121.887 118.700 0.232 0.000 2.292 595 N HA -0.114 4.624 4.740 -0.004 0.000 0.258 595 N C 0.260 175.811 175.510 0.067 0.000 1.261 595 N CA 0.413 53.595 53.050 0.219 0.000 0.845 595 N CB 0.325 38.898 38.487 0.143 0.000 1.064 595 N HN 0.389 nan 8.380 nan 0.000 0.471 596 R N 0.432 120.950 120.500 0.029 0.000 4.023 596 R HA -0.207 4.131 4.340 -0.004 0.000 0.368 596 R C -0.312 175.893 176.300 -0.158 0.000 1.187 596 R CA 0.979 57.053 56.100 -0.044 0.000 1.089 596 R CB -0.810 29.477 30.300 -0.021 0.000 1.574 596 R HN 0.570 nan 8.270 nan 0.000 0.564 597 R N 0.619 121.010 120.500 -0.182 0.000 2.718 597 R HA 0.348 4.685 4.340 -0.004 0.000 0.307 597 R C -0.473 175.786 176.300 -0.069 0.000 1.244 597 R CA -0.197 55.657 56.100 -0.410 0.000 1.348 597 R CB 0.533 30.570 30.300 -0.438 0.000 1.304 597 R HN 0.069 nan 8.270 nan 0.000 0.663 598 L N -0.471 120.784 121.223 0.053 0.000 2.483 598 L HA 0.242 4.580 4.340 -0.004 0.000 0.275 598 L C 1.327 178.427 176.870 0.384 0.000 1.220 598 L CA 0.828 55.734 54.840 0.111 0.000 0.833 598 L CB 0.491 42.392 42.059 -0.264 0.000 1.102 598 L HN 0.696 nan 8.230 nan 0.000 0.490 599 G N 0.540 109.611 108.800 0.450 0.000 2.147 599 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.244 599 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.244 599 G C 0.399 175.388 174.900 0.148 0.000 1.005 599 G CA 0.561 45.879 45.100 0.362 0.000 0.713 599 G HN 0.868 nan 8.290 nan 0.000 0.515 600 T N -3.761 110.835 114.554 0.070 0.000 3.216 600 T HA 0.464 4.812 4.350 -0.004 0.000 0.167 600 T C 1.602 176.279 174.700 -0.037 0.000 0.905 600 T CA 0.841 62.883 62.100 -0.098 0.000 1.042 600 T CB -0.026 68.597 68.868 -0.408 0.000 1.787 600 T HN 0.154 nan 8.240 nan 0.000 0.355 601 F N 3.562 123.550 119.950 0.064 0.000 2.154 601 F HA 0.022 4.547 4.527 -0.004 0.000 0.301 601 F C 2.788 178.622 175.800 0.056 0.000 1.087 601 F CA 1.401 59.429 58.000 0.046 0.000 1.274 601 F CB -0.678 38.346 39.000 0.040 0.000 1.009 601 F HN 0.543 nan 8.300 nan 0.000 0.485 602 E N 0.538 120.894 120.200 0.260 0.000 2.204 602 E HA -0.108 4.240 4.350 -0.004 0.000 0.194 602 E C 2.095 178.801 176.600 0.176 0.000 0.989 602 E CA 1.297 57.824 56.400 0.212 0.000 0.824 602 E CB -0.946 28.883 29.700 0.215 0.000 0.756 602 E HN 0.303 nan 8.360 nan 0.000 0.477 603 V N 1.663 121.657 119.914 0.132 0.000 2.346 603 V HA -0.179 3.939 4.120 -0.004 0.000 0.244 603 V C 2.306 178.439 176.094 0.065 0.000 1.037 603 V CA 1.953 64.288 62.300 0.059 0.000 1.029 603 V CB -0.500 31.312 31.823 -0.018 0.000 0.663 603 V HN 0.200 nan 8.190 nan 0.000 0.454 604 E N 0.272 120.523 120.200 0.085 0.000 2.085 604 E HA -0.256 4.092 4.350 -0.004 0.000 0.194 604 E C 1.887 178.519 176.600 0.053 0.000 0.994 604 E CA 1.610 58.057 56.400 0.078 0.000 0.801 604 E CB -0.229 29.547 29.700 0.126 0.000 0.743 604 E HN 0.557 nan 8.360 nan 0.000 0.453 605 D N 0.235 120.683 120.400 0.080 0.000 2.218 605 D HA -0.146 4.492 4.640 -0.004 0.000 0.204 605 D C 1.897 178.191 176.300 -0.009 0.000 0.976 605 D CA 0.845 54.864 54.000 0.032 0.000 0.853 605 D CB -0.107 40.757 40.800 0.107 0.000 0.939 605 D HN 0.028 nan 8.370 nan 0.000 0.481 606 Q N 0.133 119.988 119.800 0.091 0.000 2.083 606 Q HA 0.028 4.366 4.340 -0.004 0.000 0.198 606 Q C 2.125 178.160 176.000 0.059 0.000 0.969 606 Q CA 0.767 56.633 55.803 0.105 0.000 0.838 606 Q CB -0.156 28.665 28.738 0.138 0.000 0.900 606 Q HN 0.328 nan 8.270 nan 0.000 0.436 607 I N 0.047 120.667 120.570 0.083 0.000 2.202 607 I HA -0.235 3.933 4.170 -0.004 0.000 0.242 607 I C 2.168 178.245 176.117 -0.066 0.000 1.091 607 I CA 1.318 62.703 61.300 0.141 0.000 1.368 607 I CB -0.254 37.817 38.000 0.118 0.000 1.058 607 I HN 0.213 nan 8.210 nan 0.000 0.410 608 E N 1.501 121.613 120.200 -0.148 0.000 2.118 608 E HA -0.217 4.130 4.350 -0.004 0.000 0.195 608 E C 2.076 178.391 176.600 -0.475 0.000 0.992 608 E CA 1.666 57.913 56.400 -0.255 0.000 0.804 608 E CB -0.202 29.366 29.700 -0.220 0.000 0.741 608 E HN 0.428 nan 8.360 nan 0.000 0.458 609 A N 0.628 123.029 122.820 -0.698 0.000 1.940 609 A HA -0.079 4.239 4.320 -0.004 0.000 0.219 609 A C 2.431 179.344 177.584 -1.119 0.000 1.176 609 A CA 2.156 53.460 52.037 -1.223 0.000 0.631 609 A CB -0.959 17.174 19.000 -1.447 0.000 0.814 609 A HN 0.385 nan 8.150 nan 0.000 0.446 610 A N -0.291 122.237 122.820 -0.487 0.000 1.898 610 A HA -0.124 4.193 4.320 -0.004 0.000 0.216 610 A C 2.227 179.641 177.584 -0.283 0.000 1.181 610 A CA 1.363 53.262 52.037 -0.230 0.000 0.620 610 A CB -0.443 18.471 19.000 -0.142 0.000 0.819 610 A HN 0.544 nan 8.150 nan 0.000 0.442 611 R N -0.624 119.689 120.500 -0.311 0.000 2.096 611 R HA -0.130 4.207 4.340 -0.004 0.000 0.235 611 R C 2.361 178.508 176.300 -0.255 0.000 1.127 611 R CA 1.443 57.394 56.100 -0.249 0.000 0.968 611 R CB -0.271 29.901 30.300 -0.213 0.000 0.861 611 R HN 0.569 nan 8.270 nan 0.000 0.440 612 Q N -0.230 119.344 119.800 -0.376 0.000 2.079 612 Q HA -0.104 4.234 4.340 -0.004 0.000 0.200 612 Q C 1.991 177.845 176.000 -0.245 0.000 0.974 612 Q CA 1.261 56.854 55.803 -0.351 0.000 0.840 612 Q CB -0.137 28.304 28.738 -0.494 0.000 0.898 612 Q HN 0.295 nan 8.270 nan 0.000 0.430 613 F N 1.088 120.880 119.950 -0.263 0.000 2.293 613 F HA -0.080 4.444 4.527 -0.004 0.000 0.300 613 F C 2.488 178.124 175.800 -0.275 0.000 1.086 613 F CA 0.543 58.387 58.000 -0.261 0.000 1.375 613 F CB -0.779 38.124 39.000 -0.162 0.000 1.045 613 F HN -0.054 nan 8.300 nan 0.000 0.516 614 S N 0.035 115.700 115.700 -0.060 0.000 2.355 614 S HA -0.169 4.299 4.470 -0.004 0.000 0.222 614 S C 1.930 176.434 174.600 -0.159 0.000 1.031 614 S CA 1.044 59.177 58.200 -0.111 0.000 0.993 614 S CB -0.280 62.849 63.200 -0.118 0.000 0.859 614 S HN 0.325 nan 8.310 nan 0.000 0.453 615 K N 1.043 121.350 120.400 -0.154 0.000 2.218 615 K HA -0.011 4.307 4.320 -0.004 0.000 0.205 615 K C 1.897 178.384 176.600 -0.189 0.000 1.046 615 K CA 1.115 57.314 56.287 -0.147 0.000 0.933 615 K CB -0.302 32.123 32.500 -0.125 0.000 0.728 615 K HN 0.378 nan 8.250 nan 0.000 0.454 616 M N -0.690 118.737 119.600 -0.288 0.000 2.539 616 M HA -0.080 4.397 4.480 -0.004 0.000 0.261 616 M C 1.391 177.381 176.300 -0.516 0.000 1.069 616 M CA 1.378 56.405 55.300 -0.455 0.000 1.081 616 M CB -0.167 31.964 32.600 -0.782 0.000 1.412 616 M HN 0.532 nan 8.290 nan 0.000 0.482 617 G N 0.741 109.312 108.800 -0.381 0.000 2.205 617 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.261 617 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.261 617 G C 0.382 175.235 174.900 -0.078 0.000 0.980 617 G CA 0.442 45.425 45.100 -0.195 0.000 0.632 617 G HN 0.620 nan 8.290 nan 0.000 0.533 618 F N -0.077 119.934 119.950 0.100 0.000 2.708 618 F HA 0.765 5.290 4.527 -0.004 0.000 0.300 618 F C 0.042 175.962 175.800 0.201 0.000 1.118 618 F CA -1.784 56.311 58.000 0.159 0.000 1.307 618 F CB -0.033 39.128 39.000 0.268 0.000 0.986 618 F HN 0.080 nan 8.300 nan 0.000 0.522 619 V N 1.227 121.256 119.914 0.193 0.000 2.540 619 V HA 0.237 4.355 4.120 -0.004 0.000 0.302 619 V C -0.733 175.385 176.094 0.039 0.000 1.035 619 V CA -0.796 61.603 62.300 0.164 0.000 0.873 619 V CB 1.776 33.652 31.823 0.088 0.000 0.992 619 V HN 0.081 nan 8.190 nan 0.000 0.428 620 D N 3.436 123.841 120.400 0.009 0.000 2.359 620 D HA 0.090 4.727 4.640 -0.004 0.000 0.250 620 D C 1.178 177.440 176.300 -0.064 0.000 1.264 620 D CA 0.338 54.306 54.000 -0.054 0.000 0.911 620 D CB 0.177 40.915 40.800 -0.104 0.000 1.056 620 D HN 0.599 nan 8.370 nan 0.000 0.499 621 N N 2.573 121.238 118.700 -0.058 0.000 2.417 621 N HA -0.166 4.571 4.740 -0.004 0.000 0.187 621 N C 0.972 176.447 175.510 -0.058 0.000 1.027 621 N CA 0.678 53.688 53.050 -0.067 0.000 0.891 621 N CB 0.278 38.723 38.487 -0.070 0.000 0.956 621 N HN 0.383 nan 8.380 nan 0.000 0.442 622 K N 0.463 120.833 120.400 -0.049 0.000 2.400 622 K HA 0.112 4.430 4.320 -0.004 0.000 0.194 622 K C 0.232 176.831 176.600 -0.001 0.000 1.033 622 K CA 0.387 56.660 56.287 -0.023 0.000 1.021 622 K CB 0.448 32.934 32.500 -0.023 0.000 0.808 622 K HN 0.049 nan 8.250 nan 0.000 0.505 623 R N 1.220 121.684 120.500 -0.060 0.000 2.748 623 R HA 0.344 4.681 4.340 -0.004 0.000 0.283 623 R C -1.020 175.231 176.300 -0.081 0.000 1.507 623 R CA -0.081 55.949 56.100 -0.115 0.000 1.666 623 R CB 0.592 30.592 30.300 -0.501 0.000 1.237 623 R HN -0.016 nan 8.270 nan 0.000 0.633 624 I N 1.094 121.765 120.570 0.169 0.000 2.362 624 I HA 0.575 4.743 4.170 -0.004 0.000 0.289 624 I C 0.095 176.533 176.117 0.535 0.000 0.994 624 I CA -0.727 60.728 61.300 0.259 0.000 1.158 624 I CB 1.794 39.801 38.000 0.011 0.000 1.315 624 I HN 0.323 nan 8.210 nan 0.000 0.451 625 A N 7.236 130.462 122.820 0.678 0.000 2.344 625 A HA 0.942 5.259 4.320 -0.004 0.000 0.307 625 A C -1.005 176.911 177.584 0.553 0.000 1.151 625 A CA -0.681 51.702 52.037 0.576 0.000 0.842 625 A CB 2.112 21.305 19.000 0.322 0.000 1.350 625 A HN 0.730 nan 8.150 nan 0.000 0.459 626 I N 0.044 120.834 120.570 0.366 0.000 2.775 626 I HA 0.643 4.810 4.170 -0.004 0.000 0.295 626 I C -2.107 174.240 176.117 0.383 0.000 1.287 626 I CA -0.542 60.907 61.300 0.249 0.000 1.029 626 I CB 1.687 39.525 38.000 -0.269 0.000 1.282 626 I HN 0.962 nan 8.210 nan 0.000 0.426 627 W N 6.999 128.414 121.300 0.191 0.000 3.137 627 W HA 0.851 5.509 4.660 -0.004 0.000 0.324 627 W C -1.541 175.130 176.519 0.253 0.000 1.253 627 W CA -1.007 56.475 57.345 0.229 0.000 1.183 627 W CB 1.111 30.765 29.460 0.323 0.000 1.424 627 W HN 0.837 nan 8.180 nan 0.000 0.566 628 G N 0.987 109.719 108.800 -0.115 0.000 2.632 628 G HA2 0.476 4.433 3.960 -0.004 0.000 0.292 628 G HA3 0.476 4.433 3.960 -0.004 0.000 0.292 628 G C -2.788 172.075 174.900 -0.062 0.000 1.465 628 G CA -0.706 44.190 45.100 -0.340 0.000 0.824 628 G HN 0.606 nan 8.290 nan 0.000 0.509 629 W N 1.219 122.397 121.300 -0.204 0.000 2.666 629 W HA 0.611 5.269 4.660 -0.004 0.000 0.334 629 W C 0.792 177.366 176.519 0.092 0.000 1.051 629 W CA 0.365 57.687 57.345 -0.038 0.000 1.224 629 W CB 1.889 31.326 29.460 -0.038 0.000 1.405 629 W HN 1.251 nan 8.180 nan 0.000 0.513 630 S N 2.713 118.697 115.700 0.474 0.000 4.116 630 S HA -0.428 4.040 4.470 -0.004 0.000 0.623 630 S C 1.097 175.842 174.600 0.241 0.000 1.933 630 S CA 1.768 60.257 58.200 0.481 0.000 4.224 630 S CB -1.861 61.778 63.200 0.731 0.000 0.208 630 S HN 0.743 nan 8.310 nan 0.000 0.527 631 Y N 2.538 122.886 120.300 0.081 0.000 2.274 631 Y HA 0.077 4.625 4.550 -0.004 0.000 0.290 631 Y C 2.348 178.164 175.900 -0.140 0.000 1.145 631 Y CA 2.511 60.526 58.100 -0.141 0.000 1.203 631 Y CB -1.025 37.159 38.460 -0.460 0.000 0.984 631 Y HN 0.528 nan 8.280 nan 0.000 0.533 632 G N -0.887 107.942 108.800 0.049 0.000 2.432 632 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.219 632 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.219 632 G C 1.919 176.858 174.900 0.064 0.000 1.135 632 G CA 0.716 45.864 45.100 0.080 0.000 0.767 632 G HN 0.568 nan 8.290 nan 0.000 0.550 633 G N -0.144 108.705 108.800 0.082 0.000 2.408 633 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.217 633 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.217 633 G C 1.597 176.526 174.900 0.049 0.000 1.150 633 G CA 1.100 46.234 45.100 0.057 0.000 0.776 633 G HN 0.427 nan 8.290 nan 0.000 0.542 634 Y N 1.421 121.631 120.300 -0.150 0.000 2.114 634 Y HA -0.135 4.413 4.550 -0.004 0.000 0.284 634 Y C 2.768 178.582 175.900 -0.143 0.000 1.143 634 Y CA 1.684 59.644 58.100 -0.234 0.000 1.135 634 Y CB -0.550 37.618 38.460 -0.487 0.000 0.980 634 Y HN 0.026 nan 8.280 nan 0.000 0.499 635 V N -0.156 119.628 119.914 -0.217 0.000 2.343 635 V HA -0.335 3.783 4.120 -0.004 0.000 0.247 635 V C 2.335 178.318 176.094 -0.184 0.000 1.051 635 V CA 2.446 64.607 62.300 -0.231 0.000 1.036 635 V CB -1.218 30.620 31.823 0.025 0.000 0.654 635 V HN 0.509 nan 8.190 nan 0.000 0.451 636 T N -0.167 114.335 114.554 -0.087 0.000 2.684 636 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 636 T C 2.151 176.805 174.700 -0.077 0.000 1.036 636 T CA 2.018 64.079 62.100 -0.064 0.000 1.148 636 T CB -0.286 68.619 68.868 0.062 0.000 0.863 636 T HN 0.519 nan 8.240 nan 0.000 0.436 637 S N 1.101 116.792 115.700 -0.016 0.000 2.356 637 S HA -0.051 4.416 4.470 -0.004 0.000 0.223 637 S C 2.165 176.699 174.600 -0.110 0.000 1.032 637 S CA 1.016 59.240 58.200 0.041 0.000 1.005 637 S CB -0.311 62.951 63.200 0.103 0.000 0.867 637 S HN 0.318 nan 8.310 nan 0.000 0.449 638 M N 0.900 120.341 119.600 -0.265 0.000 2.117 638 M HA -0.047 4.431 4.480 -0.004 0.000 0.262 638 M C 2.236 178.387 176.300 -0.249 0.000 1.065 638 M CA 1.122 56.244 55.300 -0.297 0.000 1.114 638 M CB -1.470 30.843 32.600 -0.478 0.000 1.361 638 M HN 0.178 nan 8.290 nan 0.000 0.408 639 V N 0.609 120.373 119.914 -0.250 0.000 2.307 639 V HA -0.237 3.880 4.120 -0.004 0.000 0.245 639 V C 2.521 178.441 176.094 -0.290 0.000 1.045 639 V CA 1.376 63.535 62.300 -0.235 0.000 1.024 639 V CB -0.593 31.038 31.823 -0.319 0.000 0.651 639 V HN 0.407 nan 8.190 nan 0.000 0.449 640 L N 0.331 121.315 121.223 -0.398 0.000 2.191 640 L HA -0.068 4.270 4.340 -0.004 0.000 0.212 640 L C 2.163 178.485 176.870 -0.913 0.000 1.103 640 L CA 1.489 55.988 54.840 -0.568 0.000 0.769 640 L CB -0.686 41.003 42.059 -0.616 0.000 0.908 640 L HN 0.491 nan 8.230 nan 0.000 0.438 641 G N -1.471 106.801 108.800 -0.879 0.000 3.284 641 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.236 641 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.236 641 G C 1.451 176.179 174.900 -0.287 0.000 1.158 641 G CA 0.544 45.219 45.100 -0.708 0.000 0.774 641 G HN 0.417 nan 8.290 nan 0.000 0.545 642 S N -0.722 114.842 115.700 -0.227 0.000 2.470 642 S HA 0.293 4.761 4.470 -0.004 0.000 0.225 642 S C 1.987 176.540 174.600 -0.078 0.000 1.006 642 S CA 1.078 59.209 58.200 -0.114 0.000 0.934 642 S CB -0.090 63.067 63.200 -0.073 0.000 0.778 642 S HN 1.358 nan 8.310 nan 0.000 0.517 643 G N 1.304 110.048 108.800 -0.093 0.000 2.143 643 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.249 643 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.249 643 G C 1.021 175.906 174.900 -0.026 0.000 0.981 643 G CA 0.967 46.034 45.100 -0.055 0.000 0.665 643 G HN 1.307 nan 8.290 nan 0.000 0.528 644 S N -0.188 115.507 115.700 -0.008 0.000 2.442 644 S HA 0.252 4.720 4.470 -0.004 0.000 0.236 644 S C 2.658 177.252 174.600 -0.009 0.000 1.007 644 S CA 1.838 60.041 58.200 0.005 0.000 0.965 644 S CB -0.414 62.814 63.200 0.046 0.000 0.773 644 S HN 2.460 nan 8.310 nan 0.000 0.504 645 G N -0.130 108.671 108.800 0.003 0.000 2.189 645 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.267 645 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.267 645 G C 0.814 175.688 174.900 -0.044 0.000 0.975 645 G CA 0.499 45.593 45.100 -0.010 0.000 0.644 645 G HN 0.768 nan 8.290 nan 0.000 0.537 646 V N -0.537 119.322 119.914 -0.093 0.000 2.548 646 V HA 0.237 4.354 4.120 -0.004 0.000 0.249 646 V C 1.243 177.073 176.094 -0.441 0.000 1.055 646 V CA 1.547 63.653 62.300 -0.324 0.000 1.065 646 V CB -0.395 31.095 31.823 -0.554 0.000 0.681 646 V HN 0.314 nan 8.190 nan 0.000 0.462 647 F N -0.277 119.690 119.950 0.028 0.000 2.450 647 F HA 0.415 4.939 4.527 -0.004 0.000 0.332 647 F C 1.096 176.943 175.800 0.078 0.000 1.093 647 F CA -0.608 57.436 58.000 0.073 0.000 1.003 647 F CB 1.515 40.561 39.000 0.078 0.000 1.151 647 F HN -0.280 nan 8.300 nan 0.000 0.474 648 K N 1.339 121.911 120.400 0.288 0.000 2.098 648 K HA 0.108 4.426 4.320 -0.004 0.000 0.203 648 K C -0.101 176.631 176.600 0.220 0.000 1.051 648 K CA 0.912 57.327 56.287 0.214 0.000 0.957 648 K CB 0.253 32.880 32.500 0.212 0.000 0.738 648 K HN 0.793 nan 8.250 nan 0.000 0.447 649 c N -2.370 116.392 118.600 0.270 0.000 3.318 649 c HA 0.905 5.472 4.570 -0.004 0.000 0.322 649 c C -0.175 174.131 174.090 0.359 0.000 1.398 649 c CA -0.682 55.824 56.329 0.295 0.000 1.339 649 c CB 1.111 43.712 42.510 0.153 0.000 1.668 649 c HN 0.354 nan 8.230 nan 0.000 0.462 650 G N 0.020 109.107 108.800 0.478 0.000 2.698 650 G HA2 0.736 4.694 3.960 -0.004 0.000 0.293 650 G HA3 0.736 4.694 3.960 -0.004 0.000 0.293 650 G C -1.958 173.209 174.900 0.444 0.000 1.437 650 G CA -0.693 44.663 45.100 0.426 0.000 0.852 650 G HN 0.979 nan 8.290 nan 0.000 0.499 651 I N 0.893 121.686 120.570 0.372 0.000 2.478 651 I HA 0.585 4.752 4.170 -0.004 0.000 0.287 651 I C 0.120 176.380 176.117 0.237 0.000 1.042 651 I CA -0.915 60.501 61.300 0.194 0.000 1.067 651 I CB 2.172 40.295 38.000 0.205 0.000 1.233 651 I HN 0.640 nan 8.210 nan 0.000 0.431 652 A N 6.586 129.439 122.820 0.054 0.000 2.303 652 A HA 0.799 5.117 4.320 -0.004 0.000 0.320 652 A C -0.727 176.782 177.584 -0.126 0.000 1.192 652 A CA -0.507 51.560 52.037 0.051 0.000 0.821 652 A CB 1.185 20.266 19.000 0.136 0.000 1.188 652 A HN 0.439 nan 8.150 nan 0.000 0.492 653 V N 2.069 121.861 119.914 -0.204 0.000 2.417 653 V HA 0.575 4.693 4.120 -0.004 0.000 0.291 653 V C 0.916 176.625 176.094 -0.640 0.000 1.024 653 V CA 0.297 62.255 62.300 -0.569 0.000 0.861 653 V CB 0.865 32.035 31.823 -1.089 0.000 0.985 653 V HN 2.101 nan 8.190 nan 0.000 0.436 654 A N 5.566 127.981 122.820 -0.675 0.000 2.415 654 A HA -0.105 4.213 4.320 -0.004 0.000 0.292 654 A C -1.735 175.679 177.584 -0.283 0.000 1.452 654 A CA 0.472 52.014 52.037 -0.824 0.000 0.750 654 A CB -1.545 17.146 19.000 -0.515 0.000 1.099 654 A HN 0.617 nan 8.150 nan 0.000 0.391 655 P HA 0.436 nan 4.420 nan 0.000 0.281 655 P C 0.130 177.385 177.300 -0.076 0.000 1.249 655 P CA -0.264 62.805 63.100 -0.052 0.000 0.810 655 P CB 1.392 33.088 31.700 -0.007 0.000 1.008 656 V N 2.160 121.934 119.914 -0.233 0.000 2.649 656 V HA 0.093 4.210 4.120 -0.004 0.000 0.292 656 V C 1.694 177.580 176.094 -0.347 0.000 1.055 656 V CA 0.824 62.834 62.300 -0.483 0.000 1.023 656 V CB 0.867 31.999 31.823 -1.153 0.000 0.992 656 V HN 0.830 nan 8.190 nan 0.000 0.480 657 S N 3.517 119.045 115.700 -0.287 0.000 2.575 657 S HA 0.244 4.711 4.470 -0.004 0.000 0.230 657 S C 0.450 174.878 174.600 -0.287 0.000 1.062 657 S CA -0.361 57.746 58.200 -0.155 0.000 0.913 657 S CB 0.308 63.486 63.200 -0.037 0.000 0.837 657 S HN 0.841 nan 8.310 nan 0.000 0.487 658 R N -1.095 119.109 120.500 -0.492 0.000 2.515 658 R HA 0.460 4.798 4.340 -0.004 0.000 0.278 658 R C -0.906 175.057 176.300 -0.563 0.000 1.107 658 R CA -0.837 54.922 56.100 -0.569 0.000 0.945 658 R CB -0.243 29.663 30.300 -0.656 0.000 1.219 658 R HN 0.117 nan 8.270 nan 0.000 0.434 659 W N 1.620 122.826 121.300 -0.156 0.000 2.364 659 W HA -0.073 4.585 4.660 -0.004 0.000 0.281 659 W C 1.124 177.775 176.519 0.221 0.000 1.219 659 W CA 1.030 58.381 57.345 0.010 0.000 1.220 659 W CB 0.209 29.601 29.460 -0.113 0.000 1.127 659 W HN 0.727 nan 8.180 nan 0.000 0.556 660 E N -1.130 119.234 120.200 0.273 0.000 2.409 660 E HA -0.180 4.167 4.350 -0.004 0.000 0.198 660 E C 1.281 178.015 176.600 0.224 0.000 1.024 660 E CA 0.731 57.236 56.400 0.175 0.000 0.861 660 E CB -0.193 29.500 29.700 -0.012 0.000 0.788 660 E HN 0.372 nan 8.360 nan 0.000 0.521 661 Y N -1.458 118.929 120.300 0.146 0.000 2.517 661 Y HA 0.047 4.595 4.550 -0.004 0.000 0.281 661 Y C 0.765 176.766 175.900 0.167 0.000 1.125 661 Y CA -0.294 57.864 58.100 0.098 0.000 1.283 661 Y CB -0.418 38.044 38.460 0.005 0.000 1.042 661 Y HN 0.017 nan 8.280 nan 0.000 0.547 662 Y N 2.107 122.554 120.300 0.246 0.000 2.334 662 Y HA 0.252 4.799 4.550 -0.004 0.000 0.325 662 Y C 0.422 176.548 175.900 0.376 0.000 1.308 662 Y CA -1.925 56.334 58.100 0.265 0.000 1.389 662 Y CB 0.259 38.909 38.460 0.317 0.000 1.328 662 Y HN 0.202 nan 8.280 nan 0.000 0.532 663 D N -0.583 119.542 120.400 -0.459 0.000 2.382 663 D HA 0.092 4.729 4.640 -0.004 0.000 0.240 663 D C 0.980 177.275 176.300 -0.009 0.000 1.146 663 D CA 0.362 54.194 54.000 -0.281 0.000 0.897 663 D CB 0.846 41.245 40.800 -0.669 0.000 1.197 663 D HN 0.478 nan 8.370 nan 0.000 0.432 664 S N 1.218 116.924 115.700 0.009 0.000 2.353 664 S HA -0.238 4.230 4.470 -0.004 0.000 0.222 664 S C 1.923 176.558 174.600 0.058 0.000 1.035 664 S CA 1.298 59.548 58.200 0.082 0.000 1.025 664 S CB -1.082 62.171 63.200 0.088 0.000 0.902 664 S HN 0.432 nan 8.310 nan 0.000 0.440 665 V N 1.110 120.997 119.914 -0.045 0.000 2.231 665 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 665 V C 2.334 178.356 176.094 -0.121 0.000 1.054 665 V CA 2.391 64.577 62.300 -0.191 0.000 1.015 665 V CB -1.183 30.371 31.823 -0.448 0.000 0.638 665 V HN 0.613 nan 8.190 nan 0.000 0.444 666 Y N 1.314 121.557 120.300 -0.095 0.000 2.133 666 Y HA -0.249 4.299 4.550 -0.004 0.000 0.287 666 Y C 2.734 178.662 175.900 0.047 0.000 1.134 666 Y CA 2.388 60.513 58.100 0.042 0.000 1.133 666 Y CB -0.715 37.952 38.460 0.345 0.000 0.987 666 Y HN 0.244 nan 8.280 nan 0.000 0.502 667 T N 0.433 115.242 114.554 0.424 0.000 2.652 667 T HA -0.222 4.125 4.350 -0.004 0.000 0.267 667 T C 1.548 176.244 174.700 -0.006 0.000 1.039 667 T CA 2.004 64.277 62.100 0.289 0.000 1.153 667 T CB -0.355 68.822 68.868 0.516 0.000 0.863 667 T HN 0.459 nan 8.240 nan 0.000 0.428 668 E N 0.458 120.678 120.200 0.033 0.000 2.268 668 E HA -0.067 4.281 4.350 -0.004 0.000 0.195 668 E C 2.333 178.823 176.600 -0.184 0.000 0.995 668 E CA 0.306 56.711 56.400 0.008 0.000 0.836 668 E CB -0.100 29.648 29.700 0.080 0.000 0.763 668 E HN 0.334 nan 8.360 nan 0.000 0.491 669 R N 0.158 120.388 120.500 -0.450 0.000 2.096 669 R HA -0.170 4.168 4.340 -0.004 0.000 0.235 669 R C 1.146 176.921 176.300 -0.876 0.000 1.127 669 R CA 1.469 57.120 56.100 -0.748 0.000 0.968 669 R CB 0.061 29.617 30.300 -1.240 0.000 0.861 669 R HN 0.252 nan 8.270 nan 0.000 0.440 670 Y N -2.010 117.981 120.300 -0.515 0.000 2.524 670 Y HA 0.209 4.756 4.550 -0.004 0.000 0.270 670 Y C 1.793 177.514 175.900 -0.299 0.000 1.094 670 Y CA 0.046 57.842 58.100 -0.507 0.000 1.276 670 Y CB 0.363 38.388 38.460 -0.726 0.000 1.130 670 Y HN -0.073 nan 8.280 nan 0.000 0.536 671 M N -0.257 119.234 119.600 -0.182 0.000 2.337 671 M HA 0.354 4.832 4.480 -0.004 0.000 0.256 671 M C 1.068 177.381 176.300 0.021 0.000 1.075 671 M CA 0.777 55.967 55.300 -0.183 0.000 1.024 671 M CB -0.401 31.879 32.600 -0.533 0.000 1.429 671 M HN 0.362 nan 8.290 nan 0.000 0.497 672 G N 1.890 110.719 108.800 0.048 0.000 2.601 672 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.252 672 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.252 672 G C -0.460 174.580 174.900 0.234 0.000 1.294 672 G CA -0.712 44.456 45.100 0.114 0.000 0.912 672 G HN 0.355 nan 8.290 nan 0.000 0.574 673 L N 2.059 123.388 121.223 0.178 0.000 2.357 673 L HA 0.437 4.774 4.340 -0.004 0.000 0.273 673 L C -1.437 175.449 176.870 0.026 0.000 1.080 673 L CA -1.727 53.177 54.840 0.107 0.000 0.803 673 L CB 1.868 43.949 42.059 0.037 0.000 1.174 673 L HN 0.452 nan 8.230 nan 0.000 0.443 674 P HA 0.092 nan 4.420 nan 0.000 0.214 674 P C -0.674 176.488 177.300 -0.230 0.000 1.826 674 P CA -0.134 62.592 63.100 -0.623 0.000 0.977 674 P CB -0.255 30.736 31.700 -1.182 0.000 1.930 675 T N -2.534 111.971 114.554 -0.082 0.000 2.907 675 T HA 0.455 4.803 4.350 -0.004 0.000 0.292 675 T C -2.039 172.663 174.700 0.003 0.000 1.043 675 T CA -2.433 59.645 62.100 -0.037 0.000 1.003 675 T CB 2.046 70.901 68.868 -0.022 0.000 1.084 675 T HN -0.206 nan 8.240 nan 0.000 0.483 676 P HA -0.103 nan 4.420 nan 0.000 0.219 676 P C 0.685 178.000 177.300 0.026 0.000 1.146 676 P CA 1.236 64.348 63.100 0.020 0.000 0.808 676 P CB 0.162 31.870 31.700 0.013 0.000 0.779 677 E N -0.930 119.281 120.200 0.019 0.000 2.358 677 E HA -0.060 4.288 4.350 -0.004 0.000 0.195 677 E C 1.509 178.127 176.600 0.029 0.000 1.010 677 E CA 0.667 57.078 56.400 0.020 0.000 0.856 677 E CB -0.361 29.346 29.700 0.011 0.000 0.795 677 E HN 0.323 nan 8.360 nan 0.000 0.504 678 D N -0.589 119.835 120.400 0.041 0.000 2.931 678 D HA 0.066 4.704 4.640 -0.004 0.000 0.241 678 D C 0.359 176.715 176.300 0.094 0.000 1.494 678 D CA 0.210 54.246 54.000 0.060 0.000 1.260 678 D CB 0.064 40.902 40.800 0.064 0.000 0.953 678 D HN -0.030 nan 8.370 nan 0.000 0.240 679 N N -0.086 118.704 118.700 0.149 0.000 2.240 679 N HA 0.076 4.814 4.740 -0.004 0.000 0.240 679 N C 1.104 176.801 175.510 0.313 0.000 1.277 679 N CA -0.100 53.082 53.050 0.221 0.000 0.873 679 N CB 0.203 38.839 38.487 0.249 0.000 1.222 679 N HN 0.091 nan 8.380 nan 0.000 0.507 680 L N 0.697 122.035 121.223 0.192 0.000 2.051 680 L HA -0.169 4.169 4.340 -0.004 0.000 0.214 680 L C 1.235 178.215 176.870 0.183 0.000 1.076 680 L CA 2.022 56.952 54.840 0.149 0.000 0.758 680 L CB -0.482 41.597 42.059 0.033 0.000 0.890 680 L HN 0.139 nan 8.230 nan 0.000 0.433 681 D N -1.473 119.014 120.400 0.145 0.000 2.116 681 D HA -0.265 4.373 4.640 -0.004 0.000 0.193 681 D C 2.099 178.490 176.300 0.153 0.000 0.998 681 D CA 1.815 55.890 54.000 0.125 0.000 0.836 681 D CB -0.227 40.635 40.800 0.103 0.000 0.951 681 D HN 0.596 nan 8.370 nan 0.000 0.449 682 H N -0.891 118.243 119.070 0.107 0.000 2.428 682 H HA -0.066 4.488 4.556 -0.004 0.000 0.296 682 H C 1.727 177.119 175.328 0.107 0.000 1.062 682 H CA 1.192 57.282 56.048 0.069 0.000 1.350 682 H CB -0.322 29.445 29.762 0.009 0.000 1.403 682 H HN 0.158 nan 8.280 nan 0.000 0.533 683 Y N 0.271 120.550 120.300 -0.035 0.000 2.165 683 Y HA -0.178 4.370 4.550 -0.004 0.000 0.286 683 Y C 2.335 178.197 175.900 -0.063 0.000 1.155 683 Y CA 1.492 59.579 58.100 -0.021 0.000 1.164 683 Y CB 0.142 38.625 38.460 0.039 0.000 0.978 683 Y HN 0.118 nan 8.280 nan 0.000 0.513 684 R N -0.330 120.243 120.500 0.121 0.000 2.193 684 R HA -0.068 4.269 4.340 -0.004 0.000 0.213 684 R C 1.441 177.736 176.300 -0.007 0.000 1.055 684 R CA 0.717 56.842 56.100 0.041 0.000 0.995 684 R CB -0.799 29.526 30.300 0.041 0.000 0.893 684 R HN 0.495 nan 8.270 nan 0.000 0.459 685 N N 0.628 119.301 118.700 -0.045 0.000 2.373 685 N HA -0.052 4.686 4.740 -0.004 0.000 0.181 685 N C 0.187 175.641 175.510 -0.093 0.000 1.082 685 N CA 0.328 53.349 53.050 -0.049 0.000 0.885 685 N CB 0.398 38.889 38.487 0.006 0.000 0.977 685 N HN 0.079 nan 8.380 nan 0.000 0.462 686 S N -0.281 115.317 115.700 -0.170 0.000 2.574 686 S HA 0.053 4.521 4.470 -0.004 0.000 0.242 686 S C 0.571 175.220 174.600 0.082 0.000 0.982 686 S CA -0.728 57.434 58.200 -0.062 0.000 0.977 686 S CB -0.091 63.013 63.200 -0.159 0.000 0.814 686 S HN 0.179 nan 8.310 nan 0.000 0.464 687 T N -1.360 113.197 114.554 0.005 0.000 2.882 687 T HA 0.487 4.835 4.350 -0.004 0.000 0.287 687 T C 1.304 176.004 174.700 0.001 0.000 1.014 687 T CA -0.598 61.491 62.100 -0.018 0.000 1.049 687 T CB 1.287 70.110 68.868 -0.074 0.000 1.001 687 T HN -0.043 nan 8.240 nan 0.000 0.525 688 V N 1.769 121.680 119.914 -0.006 0.000 2.453 688 V HA -0.100 4.017 4.120 -0.004 0.000 0.247 688 V C 2.631 178.704 176.094 -0.035 0.000 1.048 688 V CA 1.479 63.770 62.300 -0.016 0.000 1.049 688 V CB -0.924 30.883 31.823 -0.027 0.000 0.672 688 V HN 0.814 nan 8.190 nan 0.000 0.457 689 M N 1.248 120.810 119.600 -0.063 0.000 2.144 689 M HA -0.167 4.310 4.480 -0.004 0.000 0.260 689 M C 2.296 178.573 176.300 -0.040 0.000 1.067 689 M CA 2.151 57.408 55.300 -0.072 0.000 1.095 689 M CB -0.997 31.569 32.600 -0.056 0.000 1.365 689 M HN 0.525 nan 8.290 nan 0.000 0.406 690 S N -0.596 115.092 115.700 -0.021 0.000 2.547 690 S HA -0.056 4.411 4.470 -0.004 0.000 0.235 690 S C 1.668 176.276 174.600 0.013 0.000 0.980 690 S CA 0.634 58.831 58.200 -0.005 0.000 0.941 690 S CB -0.368 62.828 63.200 -0.006 0.000 0.763 690 S HN 0.524 nan 8.310 nan 0.000 0.532 691 R N 0.133 120.654 120.500 0.036 0.000 2.509 691 R HA 0.500 4.838 4.340 -0.004 0.000 0.300 691 R C 2.070 178.475 176.300 0.174 0.000 0.985 691 R CA 0.441 56.588 56.100 0.078 0.000 1.092 691 R CB -0.128 30.213 30.300 0.068 0.000 1.237 691 R HN 0.413 nan 8.270 nan 0.000 0.546 692 A N 1.510 124.385 122.820 0.091 0.000 1.903 692 A HA -0.315 4.002 4.320 -0.004 0.000 0.219 692 A C 2.041 179.712 177.584 0.146 0.000 1.191 692 A CA 2.125 54.191 52.037 0.048 0.000 0.638 692 A CB -0.312 18.645 19.000 -0.071 0.000 0.823 692 A HN 0.320 nan 8.150 nan 0.000 0.451 693 E N 0.569 120.824 120.200 0.093 0.000 2.118 693 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 693 E C 1.618 178.273 176.600 0.091 0.000 0.992 693 E CA 1.693 58.140 56.400 0.079 0.000 0.804 693 E CB -0.293 29.434 29.700 0.046 0.000 0.741 693 E HN 0.601 nan 8.360 nan 0.000 0.458 694 N N -0.516 118.233 118.700 0.081 0.000 2.512 694 N HA -0.093 4.644 4.740 -0.004 0.000 0.183 694 N C 0.820 176.305 175.510 -0.042 0.000 1.073 694 N CA 0.499 53.548 53.050 -0.003 0.000 0.911 694 N CB -0.207 38.231 38.487 -0.081 0.000 0.964 694 N HN 0.255 nan 8.380 nan 0.000 0.447 695 F N 1.265 121.170 119.950 -0.075 0.000 2.699 695 F HA 0.038 4.562 4.527 -0.004 0.000 0.298 695 F C 1.950 177.750 175.800 -0.001 0.000 1.154 695 F CA 0.528 58.476 58.000 -0.086 0.000 1.457 695 F CB 0.164 39.060 39.000 -0.174 0.000 1.106 695 F HN -0.073 nan 8.300 nan 0.000 0.585 696 K N -0.026 120.467 120.400 0.155 0.000 2.362 696 K HA -0.153 4.165 4.320 -0.004 0.000 0.200 696 K C 1.514 178.171 176.600 0.095 0.000 1.046 696 K CA 0.924 57.287 56.287 0.126 0.000 0.952 696 K CB -0.119 32.436 32.500 0.092 0.000 0.753 696 K HN 0.407 nan 8.250 nan 0.000 0.466 697 Q N 0.240 120.073 119.800 0.056 0.000 2.403 697 Q HA 0.028 4.366 4.340 -0.004 0.000 0.203 697 Q C 0.229 176.264 176.000 0.058 0.000 0.932 697 Q CA 0.064 55.892 55.803 0.041 0.000 0.945 697 Q CB 0.634 29.375 28.738 0.006 0.000 1.045 697 Q HN 0.126 nan 8.270 nan 0.000 0.511 698 V N -3.461 116.503 119.914 0.083 0.000 3.160 698 V HA 0.483 4.600 4.120 -0.004 0.000 0.310 698 V C -1.262 174.973 176.094 0.235 0.000 1.181 698 V CA -1.313 61.066 62.300 0.131 0.000 1.047 698 V CB 2.345 34.212 31.823 0.073 0.000 1.068 698 V HN -0.075 nan 8.190 nan 0.000 0.441 699 E N 1.334 121.705 120.200 0.285 0.000 2.146 699 E HA 0.485 4.833 4.350 -0.004 0.000 0.282 699 E C -1.863 175.118 176.600 0.636 0.000 0.989 699 E CA -0.331 56.314 56.400 0.409 0.000 0.799 699 E CB 1.595 31.463 29.700 0.280 0.000 1.088 699 E HN 0.678 nan 8.360 nan 0.000 0.397 700 Y N 3.635 124.205 120.300 0.451 0.000 2.409 700 Y HA 0.493 5.040 4.550 -0.004 0.000 0.343 700 Y C -1.733 174.237 175.900 0.117 0.000 0.973 700 Y CA -1.452 56.848 58.100 0.334 0.000 1.064 700 Y CB 1.083 39.770 38.460 0.379 0.000 1.207 700 Y HN 0.413 nan 8.280 nan 0.000 0.452 701 L N 7.588 128.533 121.223 -0.463 0.000 2.349 701 L HA 0.612 4.950 4.340 -0.004 0.000 0.278 701 L C -2.251 174.178 176.870 -0.735 0.000 0.996 701 L CA -0.800 53.622 54.840 -0.698 0.000 0.825 701 L CB 1.354 42.704 42.059 -1.183 0.000 1.243 701 L HN 0.655 nan 8.230 nan 0.000 0.412 702 L N 6.561 127.436 121.223 -0.579 0.000 2.313 702 L HA 0.719 5.057 4.340 -0.004 0.000 0.283 702 L C -1.151 175.590 176.870 -0.215 0.000 1.013 702 L CA -0.060 54.485 54.840 -0.490 0.000 0.816 702 L CB 1.288 43.087 42.059 -0.433 0.000 1.236 702 L HN 0.596 nan 8.230 nan 0.000 0.419 703 I N 4.382 124.839 120.570 -0.188 0.000 2.582 703 I HA 0.459 4.627 4.170 -0.004 0.000 0.292 703 I C -1.220 174.873 176.117 -0.041 0.000 1.066 703 I CA -0.706 60.539 61.300 -0.092 0.000 1.053 703 I CB 2.129 40.045 38.000 -0.140 0.000 1.241 703 I HN 0.681 nan 8.210 nan 0.000 0.421 704 H N 2.144 121.254 119.070 0.066 0.000 3.085 704 H HA 0.494 5.047 4.556 -0.004 0.000 0.356 704 H C -0.382 175.172 175.328 0.375 0.000 1.178 704 H CA -0.615 55.518 56.048 0.142 0.000 1.214 704 H CB 2.091 31.855 29.762 0.003 0.000 1.881 704 H HN 0.756 nan 8.280 nan 0.000 0.538 705 G N 0.924 110.078 108.800 0.590 0.000 2.390 705 G HA2 0.204 4.162 3.960 -0.004 0.000 0.270 705 G HA3 0.204 4.162 3.960 -0.004 0.000 0.270 705 G C 1.133 176.322 174.900 0.482 0.000 1.211 705 G CA 0.129 45.528 45.100 0.499 0.000 0.842 705 G HN 0.751 nan 8.290 nan 0.000 0.519 706 T N -0.633 114.068 114.554 0.245 0.000 2.995 706 T HA 0.069 4.417 4.350 -0.004 0.000 0.269 706 T C 1.676 176.347 174.700 -0.048 0.000 1.091 706 T CA 1.257 63.314 62.100 -0.072 0.000 1.128 706 T CB 0.159 68.907 68.868 -0.200 0.000 0.891 706 T HN 0.688 nan 8.240 nan 0.000 0.492 707 A N 1.109 123.975 122.820 0.075 0.000 2.708 707 A HA 0.311 4.629 4.320 -0.004 0.000 0.293 707 A C 0.376 177.929 177.584 -0.052 0.000 1.303 707 A CA -0.519 51.526 52.037 0.014 0.000 0.949 707 A CB -0.305 18.962 19.000 0.445 0.000 1.121 707 A HN 0.372 nan 8.150 nan 0.000 0.542 708 D N 1.539 121.928 120.400 -0.018 0.000 2.344 708 D HA -0.010 4.628 4.640 -0.004 0.000 0.253 708 D C 0.392 176.680 176.300 -0.019 0.000 1.255 708 D CA 0.109 54.205 54.000 0.161 0.000 0.894 708 D CB 0.653 41.703 40.800 0.415 0.000 1.067 708 D HN 0.581 nan 8.370 nan 0.000 0.492 709 D N 2.400 122.850 120.400 0.083 0.000 2.347 709 D HA -0.142 4.496 4.640 -0.004 0.000 0.213 709 D C 0.939 177.233 176.300 -0.010 0.000 0.985 709 D CA -0.044 53.971 54.000 0.024 0.000 0.879 709 D CB 0.457 41.235 40.800 -0.036 0.000 0.919 709 D HN 0.240 nan 8.370 nan 0.000 0.526 710 N N 0.836 119.610 118.700 0.124 0.000 2.324 710 N HA -0.046 4.691 4.740 -0.004 0.000 0.192 710 N C -0.048 175.386 175.510 -0.128 0.000 1.046 710 N CA 0.475 53.620 53.050 0.159 0.000 0.898 710 N CB 0.515 39.130 38.487 0.213 0.000 1.079 710 N HN -0.095 nan 8.380 nan 0.000 0.456 711 V N 4.037 123.874 119.914 -0.127 0.000 2.304 711 V HA 0.193 4.311 4.120 -0.004 0.000 0.269 711 V C -0.593 175.517 176.094 0.027 0.000 1.036 711 V CA -0.670 61.587 62.300 -0.071 0.000 0.840 711 V CB 0.136 31.961 31.823 0.003 0.000 1.036 711 V HN 0.304 nan 8.190 nan 0.000 0.466 712 H N 3.552 122.602 119.070 -0.034 0.000 2.871 712 H HA 0.002 4.556 4.556 -0.004 0.000 0.355 712 H C 0.879 176.056 175.328 -0.252 0.000 1.092 712 H CA -0.222 55.728 56.048 -0.162 0.000 1.420 712 H CB 0.540 30.132 29.762 -0.284 0.000 1.400 712 H HN 0.628 nan 8.280 nan 0.000 0.604 713 F N 1.960 121.689 119.950 -0.369 0.000 2.192 713 F HA -0.284 4.240 4.527 -0.004 0.000 0.301 713 F C 2.585 178.107 175.800 -0.465 0.000 1.079 713 F CA 1.870 59.442 58.000 -0.714 0.000 1.303 713 F CB -0.057 38.709 39.000 -0.389 0.000 1.024 713 F HN 0.662 nan 8.300 nan 0.000 0.494 714 Q N 0.207 119.892 119.800 -0.193 0.000 2.156 714 Q HA -0.322 4.016 4.340 -0.004 0.000 0.211 714 Q C 2.044 177.828 176.000 -0.361 0.000 0.995 714 Q CA 2.309 57.948 55.803 -0.274 0.000 0.877 714 Q CB -0.391 28.143 28.738 -0.340 0.000 0.920 714 Q HN 0.599 nan 8.270 nan 0.000 0.416 715 Q N -0.375 119.253 119.800 -0.287 0.000 2.084 715 Q HA -0.112 4.226 4.340 -0.004 0.000 0.202 715 Q C 2.203 178.113 176.000 -0.149 0.000 0.978 715 Q CA 1.696 57.444 55.803 -0.092 0.000 0.844 715 Q CB -0.015 28.740 28.738 0.028 0.000 0.898 715 Q HN 0.341 nan 8.270 nan 0.000 0.426 716 S N 0.473 115.969 115.700 -0.341 0.000 2.446 716 S HA 0.039 4.507 4.470 -0.004 0.000 0.225 716 S C 1.995 176.355 174.600 -0.402 0.000 1.016 716 S CA 0.597 58.596 58.200 -0.334 0.000 0.943 716 S CB 0.015 63.006 63.200 -0.348 0.000 0.786 716 S HN 0.444 nan 8.310 nan 0.000 0.508 717 A N 1.498 124.004 122.820 -0.523 0.000 1.933 717 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 717 A C 2.110 179.606 177.584 -0.147 0.000 1.175 717 A CA 1.147 53.017 52.037 -0.279 0.000 0.628 717 A CB -0.396 18.512 19.000 -0.153 0.000 0.814 717 A HN 0.355 nan 8.150 nan 0.000 0.444 718 Q N -0.586 119.134 119.800 -0.134 0.000 2.245 718 Q HA 0.026 4.364 4.340 -0.004 0.000 0.201 718 Q C 2.074 178.027 176.000 -0.078 0.000 0.955 718 Q CA 0.892 56.665 55.803 -0.050 0.000 0.870 718 Q CB -0.253 28.528 28.738 0.072 0.000 0.945 718 Q HN 0.782 nan 8.270 nan 0.000 0.461 719 I N 1.008 121.502 120.570 -0.126 0.000 2.202 719 I HA -0.255 3.913 4.170 -0.004 0.000 0.242 719 I C 2.526 178.480 176.117 -0.272 0.000 1.091 719 I CA 1.366 62.546 61.300 -0.199 0.000 1.368 719 I CB -0.339 37.543 38.000 -0.196 0.000 1.058 719 I HN 0.171 nan 8.210 nan 0.000 0.410 720 S N 0.884 116.454 115.700 -0.216 0.000 2.368 720 S HA -0.274 4.194 4.470 -0.004 0.000 0.225 720 S C 2.037 176.610 174.600 -0.045 0.000 1.030 720 S CA 1.436 59.545 58.200 -0.152 0.000 0.999 720 S CB -0.438 62.832 63.200 0.115 0.000 0.844 720 S HN 0.370 nan 8.310 nan 0.000 0.459 721 K N 1.696 122.073 120.400 -0.038 0.000 2.097 721 K HA 0.052 4.369 4.320 -0.004 0.000 0.206 721 K C 2.278 178.859 176.600 -0.031 0.000 1.049 721 K CA 1.111 57.393 56.287 -0.009 0.000 0.933 721 K CB -0.674 31.820 32.500 -0.011 0.000 0.717 721 K HN 0.444 nan 8.250 nan 0.000 0.442 722 A N 1.096 123.869 122.820 -0.079 0.000 1.902 722 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 722 A C 2.086 179.607 177.584 -0.106 0.000 1.181 722 A CA 1.274 53.258 52.037 -0.087 0.000 0.623 722 A CB -0.570 18.361 19.000 -0.116 0.000 0.818 722 A HN 0.319 nan 8.150 nan 0.000 0.443 723 L N -0.650 120.459 121.223 -0.189 0.000 2.056 723 L HA -0.137 4.201 4.340 -0.004 0.000 0.207 723 L C 2.516 179.395 176.870 0.015 0.000 1.078 723 L CA 0.960 55.690 54.840 -0.184 0.000 0.749 723 L CB -0.601 41.162 42.059 -0.493 0.000 0.901 723 L HN 0.234 nan 8.230 nan 0.000 0.433 724 V N -0.131 119.830 119.914 0.080 0.000 2.343 724 V HA -0.295 3.823 4.120 -0.004 0.000 0.247 724 V C 1.989 178.122 176.094 0.064 0.000 1.051 724 V CA 1.875 64.249 62.300 0.123 0.000 1.036 724 V CB -0.542 31.353 31.823 0.120 0.000 0.654 724 V HN 0.431 nan 8.190 nan 0.000 0.451 725 D N 0.221 120.640 120.400 0.032 0.000 2.263 725 D HA -0.098 4.540 4.640 -0.004 0.000 0.208 725 D C 1.691 178.006 176.300 0.024 0.000 0.971 725 D CA 1.587 55.600 54.000 0.022 0.000 0.867 725 D CB -0.036 40.769 40.800 0.008 0.000 0.929 725 D HN 0.572 nan 8.370 nan 0.000 0.492 726 V N -4.022 115.908 119.914 0.026 0.000 3.376 726 V HA 0.519 4.637 4.120 -0.004 0.000 0.313 726 V C 1.160 177.284 176.094 0.050 0.000 1.393 726 V CA 0.174 62.493 62.300 0.032 0.000 1.125 726 V CB -0.018 31.821 31.823 0.027 0.000 1.037 726 V HN 0.112 nan 8.190 nan 0.000 0.440 727 G N 0.609 109.446 108.800 0.062 0.000 2.256 727 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.272 727 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.272 727 G C -0.136 174.826 174.900 0.104 0.000 1.076 727 G CA 0.218 45.364 45.100 0.077 0.000 0.882 727 G HN 0.867 nan 8.290 nan 0.000 0.497 728 V N 0.371 120.366 119.914 0.134 0.000 2.394 728 V HA 0.487 4.604 4.120 -0.004 0.000 0.282 728 V C 0.377 176.656 176.094 0.308 0.000 1.031 728 V CA -0.552 61.859 62.300 0.185 0.000 0.881 728 V CB 1.774 33.687 31.823 0.149 0.000 0.982 728 V HN 0.449 nan 8.190 nan 0.000 0.451 729 D N 3.888 124.451 120.400 0.271 0.000 2.264 729 D HA 0.652 5.289 4.640 -0.004 0.000 0.249 729 D C -0.617 175.937 176.300 0.424 0.000 1.070 729 D CA 0.129 54.284 54.000 0.259 0.000 0.912 729 D CB 0.929 41.811 40.800 0.136 0.000 1.193 729 D HN 0.362 nan 8.370 nan 0.000 0.427 730 F N -0.435 119.591 119.950 0.127 0.000 2.817 730 F HA 0.443 4.967 4.527 -0.004 0.000 0.317 730 F C -1.557 174.294 175.800 0.085 0.000 1.168 730 F CA -1.141 56.955 58.000 0.161 0.000 0.911 730 F CB 0.625 39.756 39.000 0.218 0.000 1.337 730 F HN 0.097 nan 8.300 nan 0.000 0.464 731 Q N 1.324 121.173 119.800 0.082 0.000 2.226 731 Q HA 0.842 5.180 4.340 -0.004 0.000 0.256 731 Q C -0.843 175.113 176.000 -0.074 0.000 0.962 731 Q CA -0.760 54.991 55.803 -0.087 0.000 0.887 731 Q CB 2.106 30.812 28.738 -0.053 0.000 1.282 731 Q HN 1.072 nan 8.270 nan 0.000 0.449 732 A N 1.432 124.184 122.820 -0.112 0.000 2.587 732 A HA 0.827 5.144 4.320 -0.004 0.000 0.293 732 A C -1.434 176.085 177.584 -0.109 0.000 1.087 732 A CA -0.557 51.454 52.037 -0.044 0.000 0.692 732 A CB 1.997 21.025 19.000 0.047 0.000 1.291 732 A HN 0.616 nan 8.150 nan 0.000 0.407 733 M N 1.354 120.882 119.600 -0.121 0.000 2.294 733 M HA 0.601 5.078 4.480 -0.004 0.000 0.280 733 M C -2.092 174.090 176.300 -0.197 0.000 1.085 733 M CA -0.479 54.613 55.300 -0.347 0.000 0.969 733 M CB 1.198 33.491 32.600 -0.512 0.000 1.770 733 M HN 1.013 nan 8.290 nan 0.000 0.485 734 W N 4.291 125.423 121.300 -0.280 0.000 2.578 734 W HA 0.781 5.439 4.660 -0.004 0.000 0.346 734 W C -2.085 174.169 176.519 -0.441 0.000 1.075 734 W CA -0.869 56.406 57.345 -0.117 0.000 1.233 734 W CB 0.464 29.910 29.460 -0.024 0.000 1.358 734 W HN 0.607 nan 8.180 nan 0.000 0.574 735 Y N 2.488 122.924 120.300 0.228 0.000 2.447 735 Y HA 0.299 4.847 4.550 -0.004 0.000 0.325 735 Y C 0.503 176.518 175.900 0.192 0.000 0.976 735 Y CA -1.149 56.998 58.100 0.080 0.000 1.280 735 Y CB 1.225 39.705 38.460 0.034 0.000 1.104 735 Y HN 0.437 nan 8.280 nan 0.000 0.486 736 T N 4.585 119.313 114.554 0.291 0.000 2.822 736 T HA -0.046 4.301 4.350 -0.004 0.000 0.288 736 T C 0.207 174.986 174.700 0.131 0.000 0.991 736 T CA 0.723 62.942 62.100 0.198 0.000 1.176 736 T CB -0.142 68.786 68.868 0.100 0.000 0.951 736 T HN 0.687 nan 8.240 nan 0.000 0.526 737 D N 0.849 121.301 120.400 0.087 0.000 3.077 737 D HA -0.124 4.513 4.640 -0.004 0.000 0.217 737 D C 0.269 176.701 176.300 0.220 0.000 1.162 737 D CA 1.129 55.124 54.000 -0.008 0.000 0.943 737 D CB -0.384 40.197 40.800 -0.366 0.000 1.122 737 D HN 0.546 nan 8.370 nan 0.000 0.413 738 E N 0.756 121.106 120.200 0.251 0.000 2.277 738 E HA 0.359 4.707 4.350 -0.004 0.000 0.274 738 E C 0.720 177.509 176.600 0.315 0.000 1.022 738 E CA -0.341 56.227 56.400 0.280 0.000 0.853 738 E CB 1.276 31.137 29.700 0.267 0.000 1.086 738 E HN 0.326 nan 8.360 nan 0.000 0.397 739 D N -0.549 120.049 120.400 0.330 0.000 2.541 739 D HA 0.015 4.652 4.640 -0.004 0.000 0.276 739 D C 1.062 177.605 176.300 0.405 0.000 1.190 739 D CA -0.216 54.005 54.000 0.367 0.000 1.095 739 D CB -0.183 40.858 40.800 0.402 0.000 1.173 739 D HN 0.390 nan 8.370 nan 0.000 0.604 740 H N -1.536 117.730 119.070 0.326 0.000 2.457 740 H HA 0.072 4.626 4.556 -0.004 0.000 0.297 740 H C 1.870 177.465 175.328 0.444 0.000 1.092 740 H CA 2.145 58.406 56.048 0.355 0.000 1.309 740 H CB -0.377 29.580 29.762 0.325 0.000 1.382 740 H HN 0.496 nan 8.280 nan 0.000 0.535 741 G N -0.399 108.595 108.800 0.323 0.000 2.603 741 G HA2 0.010 3.968 3.960 -0.004 0.000 0.214 741 G HA3 0.010 3.968 3.960 -0.004 0.000 0.214 741 G C 0.691 175.795 174.900 0.341 0.000 1.140 741 G CA 0.292 45.515 45.100 0.204 0.000 0.800 741 G HN 0.509 nan 8.290 nan 0.000 0.533 742 I N 0.141 120.923 120.570 0.353 0.000 6.272 742 I HA -0.326 3.842 4.170 -0.004 0.000 0.126 742 I C 1.578 177.845 176.117 0.250 0.000 1.619 742 I CA 0.145 61.610 61.300 0.274 0.000 2.452 742 I CB -1.201 36.947 38.000 0.247 0.000 3.064 742 I HN 0.266 nan 8.210 nan 0.000 0.279 743 A N 0.998 123.935 122.820 0.194 0.000 2.348 743 A HA 0.252 4.570 4.320 -0.004 0.000 0.224 743 A C 1.225 178.870 177.584 0.102 0.000 1.227 743 A CA 0.592 52.708 52.037 0.132 0.000 0.885 743 A CB 0.103 19.148 19.000 0.075 0.000 0.933 743 A HN 0.663 nan 8.150 nan 0.000 0.506 744 S N -0.353 115.420 115.700 0.123 0.000 2.573 744 S HA 0.129 4.596 4.470 -0.004 0.000 0.277 744 S C 1.249 175.909 174.600 0.100 0.000 1.346 744 S CA 0.396 58.659 58.200 0.105 0.000 1.034 744 S CB 1.000 64.268 63.200 0.114 0.000 0.879 744 S HN 0.495 nan 8.310 nan 0.000 0.528 745 S N 2.175 117.919 115.700 0.073 0.000 2.368 745 S HA -0.199 4.269 4.470 -0.004 0.000 0.226 745 S C 2.136 176.800 174.600 0.106 0.000 1.044 745 S CA 2.467 60.710 58.200 0.071 0.000 1.062 745 S CB -1.632 61.594 63.200 0.042 0.000 0.931 745 S HN 1.080 nan 8.310 nan 0.000 0.440 746 T N -0.229 114.378 114.554 0.088 0.000 2.777 746 T HA 0.152 4.500 4.350 -0.004 0.000 0.266 746 T C 1.975 176.738 174.700 0.104 0.000 1.040 746 T CA 1.384 63.539 62.100 0.091 0.000 1.141 746 T CB -0.953 67.960 68.868 0.075 0.000 0.868 746 T HN 0.471 nan 8.240 nan 0.000 0.444 747 A N 1.375 124.239 122.820 0.074 0.000 1.930 747 A HA -0.076 4.242 4.320 -0.004 0.000 0.217 747 A C 2.196 179.737 177.584 -0.072 0.000 1.175 747 A CA 1.991 54.005 52.037 -0.037 0.000 0.627 747 A CB -1.229 17.723 19.000 -0.079 0.000 0.815 747 A HN 0.782 nan 8.150 nan 0.000 0.443 748 H N -0.131 118.927 119.070 -0.019 0.000 2.321 748 H HA -0.137 4.417 4.556 -0.004 0.000 0.300 748 H C 2.102 177.493 175.328 0.106 0.000 1.087 748 H CA 2.341 58.431 56.048 0.070 0.000 1.319 748 H CB -0.183 29.630 29.762 0.084 0.000 1.379 748 H HN 0.578 nan 8.280 nan 0.000 0.501 749 Q N -0.974 118.845 119.800 0.033 0.000 2.079 749 Q HA -0.175 4.163 4.340 -0.004 0.000 0.200 749 Q C 2.207 178.186 176.000 -0.034 0.000 0.974 749 Q CA 1.238 57.013 55.803 -0.046 0.000 0.840 749 Q CB -0.179 28.569 28.738 0.016 0.000 0.898 749 Q HN 0.630 nan 8.270 nan 0.000 0.430 750 H N 0.851 119.891 119.070 -0.050 0.000 2.321 750 H HA -0.095 4.459 4.556 -0.004 0.000 0.300 750 H C 2.043 177.355 175.328 -0.027 0.000 1.087 750 H CA 1.448 57.496 56.048 0.001 0.000 1.319 750 H CB -0.036 29.784 29.762 0.096 0.000 1.379 750 H HN 0.280 nan 8.280 nan 0.000 0.501 751 I N 0.062 120.582 120.570 -0.083 0.000 2.252 751 I HA -0.314 3.854 4.170 -0.004 0.000 0.245 751 I C 1.791 177.665 176.117 -0.404 0.000 1.102 751 I CA 1.198 62.357 61.300 -0.233 0.000 1.385 751 I CB -0.259 37.395 38.000 -0.577 0.000 1.064 751 I HN 0.129 nan 8.210 nan 0.000 0.414 752 Y N 0.921 121.000 120.300 -0.369 0.000 2.293 752 Y HA -0.184 4.363 4.550 -0.004 0.000 0.291 752 Y C 2.700 178.384 175.900 -0.360 0.000 1.137 752 Y CA 1.754 59.525 58.100 -0.550 0.000 1.202 752 Y CB -0.798 37.337 38.460 -0.541 0.000 0.990 752 Y HN 0.151 nan 8.280 nan 0.000 0.537 753 T N -1.707 112.764 114.554 -0.139 0.000 2.777 753 T HA -0.218 4.129 4.350 -0.004 0.000 0.266 753 T C 1.565 176.150 174.700 -0.191 0.000 1.040 753 T CA 1.835 63.822 62.100 -0.188 0.000 1.141 753 T CB -0.415 68.337 68.868 -0.194 0.000 0.868 753 T HN 0.401 nan 8.240 nan 0.000 0.444 754 H N 0.888 119.836 119.070 -0.203 0.000 2.353 754 H HA 0.119 4.672 4.556 -0.004 0.000 0.300 754 H C 2.158 177.471 175.328 -0.025 0.000 1.090 754 H CA 1.510 57.515 56.048 -0.073 0.000 1.327 754 H CB -0.230 29.498 29.762 -0.057 0.000 1.383 754 H HN 0.249 nan 8.280 nan 0.000 0.508 755 M N -0.836 118.708 119.600 -0.094 0.000 2.229 755 M HA -0.147 4.330 4.480 -0.004 0.000 0.264 755 M C 2.353 178.769 176.300 0.193 0.000 1.063 755 M CA 1.338 56.585 55.300 -0.088 0.000 1.114 755 M CB 0.022 32.321 32.600 -0.503 0.000 1.387 755 M HN 0.206 nan 8.290 nan 0.000 0.420 756 S N -0.564 115.264 115.700 0.212 0.000 2.356 756 S HA -0.145 4.322 4.470 -0.004 0.000 0.223 756 S C 1.701 176.394 174.600 0.156 0.000 1.032 756 S CA 1.002 59.417 58.200 0.357 0.000 1.005 756 S CB -0.557 62.835 63.200 0.321 0.000 0.867 756 S HN 0.468 nan 8.310 nan 0.000 0.449 757 H N -0.004 119.129 119.070 0.106 0.000 2.352 757 H HA -0.050 4.504 4.556 -0.004 0.000 0.299 757 H C 1.980 177.322 175.328 0.022 0.000 1.097 757 H CA 1.336 57.403 56.048 0.032 0.000 1.311 757 H CB -0.778 28.954 29.762 -0.049 0.000 1.377 757 H HN 0.443 nan 8.280 nan 0.000 0.504 758 F N 1.222 121.166 119.950 -0.010 0.000 2.134 758 F HA -0.183 4.341 4.527 -0.004 0.000 0.299 758 F C 2.266 178.030 175.800 -0.059 0.000 1.097 758 F CA 0.869 58.836 58.000 -0.056 0.000 1.264 758 F CB -0.249 38.695 39.000 -0.093 0.000 1.001 758 F HN -0.034 nan 8.300 nan 0.000 0.479 759 I N 0.576 121.151 120.570 0.009 0.000 2.252 759 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 759 I C 2.231 178.152 176.117 -0.326 0.000 1.102 759 I CA 1.436 62.574 61.300 -0.270 0.000 1.385 759 I CB -1.298 36.621 38.000 -0.136 0.000 1.064 759 I HN 0.184 nan 8.210 nan 0.000 0.414 760 K N 0.204 120.559 120.400 -0.075 0.000 2.097 760 K HA -0.217 4.100 4.320 -0.004 0.000 0.206 760 K C 2.133 178.732 176.600 -0.003 0.000 1.049 760 K CA 1.109 57.408 56.287 0.021 0.000 0.933 760 K CB -0.173 32.390 32.500 0.104 0.000 0.717 760 K HN 0.298 nan 8.250 nan 0.000 0.442 761 Q N 1.077 120.833 119.800 -0.072 0.000 2.046 761 Q HA -0.185 4.153 4.340 -0.004 0.000 0.200 761 Q C 2.285 178.201 176.000 -0.140 0.000 0.975 761 Q CA 1.718 57.467 55.803 -0.090 0.000 0.836 761 Q CB -0.621 28.050 28.738 -0.111 0.000 0.896 761 Q HN 0.422 nan 8.270 nan 0.000 0.428 762 c N 0.387 118.793 118.600 -0.324 0.000 2.413 762 c HA -0.089 4.478 4.570 -0.004 0.000 0.277 762 c C 2.136 176.254 174.090 0.047 0.000 1.265 762 c CA 0.482 56.638 56.329 -0.288 0.000 1.752 762 c CB -1.354 40.806 42.510 -0.584 0.000 1.998 762 c HN 0.517 nan 8.230 nan 0.000 0.489 763 F N 1.722 121.630 119.950 -0.070 0.000 2.732 763 F HA 0.253 4.778 4.527 -0.004 0.000 0.303 763 F C 1.584 177.371 175.800 -0.022 0.000 1.110 763 F CA 0.309 58.291 58.000 -0.029 0.000 1.355 763 F CB -1.268 37.722 39.000 -0.016 0.000 1.081 763 F HN 0.221 nan 8.300 nan 0.000 0.565 764 S N 1.059 116.845 115.700 0.143 0.000 3.631 764 S HA -0.205 4.263 4.470 -0.004 0.000 0.366 764 S C -0.086 174.562 174.600 0.081 0.000 0.993 764 S CA 0.131 58.379 58.200 0.079 0.000 1.167 764 S CB -2.042 61.193 63.200 0.059 0.000 0.909 764 S HN 0.239 nan 8.310 nan 0.000 0.478 765 L N 0.763 122.044 121.223 0.098 0.000 2.296 765 L HA 0.481 4.819 4.340 -0.004 0.000 0.286 765 L C -1.509 175.407 176.870 0.077 0.000 1.023 765 L CA -2.253 52.641 54.840 0.090 0.000 0.812 765 L CB 0.863 42.993 42.059 0.119 0.000 1.223 765 L HN 0.041 nan 8.230 nan 0.000 0.421 766 P HA 0.000 nan 4.420 nan 0.000 0.216 766 P CA 0.000 63.138 63.100 0.063 0.000 0.800 766 P CB 0.000 31.731 31.700 0.052 0.000 0.726