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 2jid_1_A DATA FIRST_RESID 39 DATA SEQUENCE SRKTYTLTDY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.665 174.600 0.108 0.000 1.055 39 S CA 0.000 58.275 58.200 0.124 0.000 1.107 39 S CB 0.000 63.243 63.200 0.072 0.000 0.593 40 R N 1.494 122.064 120.500 0.116 0.000 1.227 40 R HA -0.231 4.108 4.340 -0.002 0.000 0.022 40 R C 0.539 176.898 176.300 0.098 0.000 0.961 40 R CA 2.446 58.601 56.100 0.092 0.000 1.953 40 R CB -1.475 28.865 30.300 0.067 0.000 0.169 40 R HN 0.618 nan 8.270 nan 0.000 0.722 41 K N 1.126 121.586 120.400 0.101 0.000 2.276 41 K HA 0.158 4.477 4.320 -0.002 0.000 0.259 41 K C -0.191 176.488 176.600 0.131 0.000 1.001 41 K CA 0.707 57.062 56.287 0.114 0.000 0.927 41 K CB 0.651 33.228 32.500 0.128 0.000 0.969 41 K HN 0.286 nan 8.250 nan 0.000 0.490 42 T N 1.707 116.347 114.554 0.144 0.000 2.887 42 T HA 0.212 4.561 4.350 -0.002 0.000 0.288 42 T C -1.542 173.291 174.700 0.221 0.000 1.021 42 T CA -0.571 61.632 62.100 0.171 0.000 1.000 42 T CB 0.351 69.313 68.868 0.157 0.000 1.034 42 T HN 0.448 nan 8.240 nan 0.000 0.467 43 Y N 3.042 123.426 120.300 0.140 0.000 2.496 43 Y HA 0.404 4.952 4.550 -0.002 0.000 0.334 43 Y C 0.553 176.602 175.900 0.249 0.000 1.080 43 Y CA 0.577 58.789 58.100 0.187 0.000 1.355 43 Y CB 0.515 39.053 38.460 0.131 0.000 1.193 43 Y HN 0.526 nan 8.280 nan 0.000 0.523 44 T N 7.130 121.594 114.554 -0.150 0.000 2.912 44 T HA 0.151 4.500 4.350 -0.002 0.000 0.288 44 T C 0.782 175.284 174.700 -0.330 0.000 1.030 44 T CA -0.728 61.326 62.100 -0.076 0.000 1.020 44 T CB 1.352 70.185 68.868 -0.058 0.000 1.056 44 T HN 0.752 nan 8.240 nan 0.000 0.480 45 L N 3.570 124.393 121.223 -0.667 0.000 1.997 45 L HA -0.135 4.204 4.340 -0.002 0.000 0.216 45 L C 2.505 179.184 176.870 -0.319 0.000 1.074 45 L CA 2.306 56.662 54.840 -0.807 0.000 0.763 45 L CB -1.227 40.273 42.059 -0.932 0.000 0.890 45 L HN 0.818 nan 8.230 nan 0.000 0.434 46 T N -0.472 113.937 114.554 -0.243 0.000 2.699 46 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 46 T C 1.523 176.106 174.700 -0.195 0.000 1.036 46 T CA 1.491 63.486 62.100 -0.176 0.000 1.147 46 T CB -0.493 68.297 68.868 -0.130 0.000 0.862 46 T HN 0.453 nan 8.240 nan 0.000 0.446 47 D N 0.129 120.379 120.400 -0.250 0.000 2.106 47 D HA -0.135 4.504 4.640 -0.002 0.000 0.191 47 D C 1.785 177.948 176.300 -0.229 0.000 0.997 47 D CA 1.390 55.201 54.000 -0.314 0.000 0.834 47 D CB -0.517 39.957 40.800 -0.542 0.000 0.956 47 D HN 0.465 nan 8.370 nan 0.000 0.448 48 Y N 1.206 121.318 120.300 -0.313 0.000 2.097 48 Y HA -0.200 4.348 4.550 -0.002 0.000 0.282 48 Y C 2.120 177.999 175.900 -0.035 0.000 1.152 48 Y CA 1.133 59.218 58.100 -0.025 0.000 1.136 48 Y CB -0.524 37.999 38.460 0.105 0.000 0.975 48 Y HN -0.115 nan 8.280 nan 0.000 0.498 49 L N 0.597 121.600 121.223 -0.366 0.000 2.141 49 L HA -0.128 4.211 4.340 -0.002 0.000 0.209 49 L C 1.817 178.528 176.870 -0.265 0.000 1.094 49 L CA 1.723 56.311 54.840 -0.419 0.000 0.763 49 L CB -0.764 41.148 42.059 -0.246 0.000 0.908 49 L HN 0.212 nan 8.230 nan 0.000 0.437 50 K N -0.631 119.651 120.400 -0.197 0.000 2.373 50 K HA 0.168 4.487 4.320 -0.002 0.000 0.202 50 K C -0.040 176.486 176.600 -0.123 0.000 1.025 50 K CA -0.198 56.007 56.287 -0.137 0.000 1.115 50 K CB 0.272 32.700 32.500 -0.120 0.000 0.858 50 K HN 0.182 nan 8.250 nan 0.000 0.525 51 N N 1.457 120.082 118.700 -0.125 0.000 2.740 51 N HA -0.146 4.593 4.740 -0.002 0.000 0.248 51 N C 0.537 176.001 175.510 -0.076 0.000 1.062 51 N CA 0.990 54.005 53.050 -0.057 0.000 0.704 51 N CB -1.610 36.853 38.487 -0.040 0.000 0.968 51 N HN 0.165 nan 8.380 nan 0.000 0.547 52 T N -1.122 113.329 114.554 -0.172 0.000 2.653 52 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 52 T C 0.561 175.003 174.700 -0.431 0.000 1.035 52 T CA 1.544 63.409 62.100 -0.392 0.000 1.154 52 T CB -0.174 68.311 68.868 -0.638 0.000 0.862 52 T HN 0.404 nan 8.240 nan 0.000 0.441 53 Y N 1.792 122.159 120.300 0.112 0.000 2.721 53 Y HA 0.427 4.976 4.550 -0.002 0.000 0.328 53 Y C 0.379 176.370 175.900 0.151 0.000 1.003 53 Y CA -1.068 57.126 58.100 0.156 0.000 1.275 53 Y CB 0.246 38.855 38.460 0.248 0.000 1.097 53 Y HN -0.098 nan 8.280 nan 0.000 0.514 54 R N 2.890 123.516 120.500 0.209 0.000 2.340 54 R HA 0.387 4.726 4.340 -0.002 0.000 0.300 54 R C -0.601 175.806 176.300 0.180 0.000 1.069 54 R CA -0.681 55.514 56.100 0.159 0.000 0.984 54 R CB 1.116 31.469 30.300 0.088 0.000 1.003 54 R HN 0.577 nan 8.270 nan 0.000 0.459 55 L N 3.543 124.876 121.223 0.183 0.000 2.410 55 L HA 0.137 4.476 4.340 -0.002 0.000 0.273 55 L C 0.592 177.544 176.870 0.137 0.000 1.152 55 L CA 0.197 55.152 54.840 0.192 0.000 0.855 55 L CB 0.389 42.583 42.059 0.225 0.000 1.129 55 L HN 0.369 nan 8.230 nan 0.000 0.463 56 K N 3.750 124.225 120.400 0.125 0.000 2.144 56 K HA 0.598 4.917 4.320 -0.002 0.000 0.270 56 K C -0.570 176.035 176.600 0.009 0.000 1.005 56 K CA -0.410 55.915 56.287 0.063 0.000 0.932 56 K CB 1.163 33.697 32.500 0.058 0.000 1.021 56 K HN 0.405 nan 8.250 nan 0.000 0.462 57 L N 1.026 122.162 121.223 -0.145 0.000 2.211 57 L HA 0.479 4.818 4.340 -0.002 0.000 0.259 57 L C -0.819 175.662 176.870 -0.649 0.000 1.031 57 L CA -1.013 53.542 54.840 -0.474 0.000 0.877 57 L CB 0.791 42.754 42.059 -0.161 0.000 1.457 57 L HN 0.576 nan 8.230 nan 0.000 0.466 58 Y N -0.059 119.670 120.300 -0.952 0.000 2.640 58 Y HA 0.259 4.808 4.550 -0.002 0.000 0.295 58 Y C -0.457 175.286 175.900 -0.261 0.000 1.023 58 Y CA -0.527 57.242 58.100 -0.551 0.000 1.163 58 Y CB 0.958 38.990 38.460 -0.714 0.000 1.145 58 Y HN 0.388 nan 8.280 nan 0.000 0.609 59 S N 5.065 120.712 115.700 -0.089 0.000 2.465 59 S HA 0.264 4.733 4.470 -0.002 0.000 0.307 59 S C -0.142 174.451 174.600 -0.012 0.000 1.187 59 S CA -0.254 57.938 58.200 -0.012 0.000 1.141 59 S CB -0.426 62.776 63.200 0.002 0.000 1.108 59 S HN 0.475 nan 8.310 nan 0.000 0.525 60 L N 2.116 123.273 121.223 -0.111 0.000 2.344 60 L HA 0.681 5.019 4.340 -0.002 0.000 0.272 60 L C -0.269 176.520 176.870 -0.135 0.000 1.035 60 L CA -0.695 54.017 54.840 -0.214 0.000 0.807 60 L CB 0.636 42.221 42.059 -0.789 0.000 1.237 60 L HN 0.444 nan 8.230 nan 0.000 0.442 61 R N 2.369 122.859 120.500 -0.016 0.000 2.371 61 R HA 0.348 4.687 4.340 -0.002 0.000 0.312 61 R C -1.376 175.005 176.300 0.135 0.000 0.980 61 R CA -0.392 55.764 56.100 0.093 0.000 0.867 61 R CB 0.969 31.389 30.300 0.200 0.000 1.163 61 R HN 0.651 nan 8.270 nan 0.000 0.492 62 W N 4.091 125.519 121.300 0.213 0.000 2.322 62 W HA 0.044 4.703 4.660 -0.002 0.000 0.328 62 W C 1.507 178.120 176.519 0.157 0.000 1.395 62 W CA -0.396 57.078 57.345 0.215 0.000 1.267 62 W CB 0.385 29.969 29.460 0.208 0.000 1.259 62 W HN 0.649 nan 8.180 nan 0.000 0.560 63 I N 0.881 121.673 120.570 0.370 0.000 3.976 63 I HA 0.314 4.483 4.170 -0.002 0.000 0.337 63 I C 0.643 176.869 176.117 0.181 0.000 1.359 63 I CA -0.097 61.324 61.300 0.201 0.000 1.098 63 I CB -0.463 37.565 38.000 0.046 0.000 1.027 63 I HN 0.285 nan 8.210 nan 0.000 0.394 64 S N 0.269 116.124 115.700 0.260 0.000 2.764 64 S HA 0.078 4.547 4.470 -0.002 0.000 0.289 64 S C -0.079 174.654 174.600 0.221 0.000 1.235 64 S CA -0.001 58.325 58.200 0.209 0.000 1.081 64 S CB 0.193 63.498 63.200 0.176 0.000 1.319 64 S HN 0.287 nan 8.310 nan 0.000 0.492 65 D N 0.770 121.331 120.400 0.268 0.000 2.347 65 D HA -0.012 4.627 4.640 -0.002 0.000 0.213 65 D C 0.904 177.473 176.300 0.448 0.000 0.985 65 D CA 1.383 55.528 54.000 0.243 0.000 0.879 65 D CB -0.506 40.421 40.800 0.213 0.000 0.919 65 D HN 0.878 nan 8.370 nan 0.000 0.526 66 H N -1.539 117.699 119.070 0.281 0.000 3.377 66 H HA 0.509 5.064 4.556 -0.002 0.000 0.243 66 H C -1.082 174.388 175.328 0.237 0.000 1.264 66 H CA -0.517 55.705 56.048 0.290 0.000 1.021 66 H CB -0.821 29.114 29.762 0.288 0.000 2.781 66 H HN 0.009 nan 8.280 nan 0.000 0.643 67 E N 1.195 121.496 120.200 0.168 0.000 2.321 67 E HA 0.356 4.705 4.350 -0.002 0.000 0.281 67 E C -1.673 175.085 176.600 0.262 0.000 0.910 67 E CA -0.938 55.475 56.400 0.022 0.000 0.770 67 E CB 2.561 32.133 29.700 -0.212 0.000 1.225 67 E HN 0.339 nan 8.360 nan 0.000 0.417 68 Y N 1.100 121.411 120.300 0.019 0.000 2.570 68 Y HA 0.722 5.271 4.550 -0.002 0.000 0.345 68 Y C -1.328 174.539 175.900 -0.055 0.000 1.014 68 Y CA -1.332 56.680 58.100 -0.147 0.000 1.063 68 Y CB 0.837 38.877 38.460 -0.700 0.000 1.272 68 Y HN 0.322 nan 8.280 nan 0.000 0.477 69 L N 3.032 124.382 121.223 0.212 0.000 2.343 69 L HA 0.476 4.815 4.340 -0.002 0.000 0.275 69 L C -1.316 175.767 176.870 0.356 0.000 1.056 69 L CA -0.995 53.966 54.840 0.202 0.000 0.804 69 L CB 1.489 43.616 42.059 0.113 0.000 1.203 69 L HN 0.788 nan 8.230 nan 0.000 0.440 70 Y N 2.444 122.838 120.300 0.156 0.000 2.399 70 Y HA 0.277 4.826 4.550 -0.002 0.000 0.327 70 Y C -0.914 175.028 175.900 0.070 0.000 1.111 70 Y CA -1.580 56.531 58.100 0.018 0.000 1.047 70 Y CB 1.339 39.699 38.460 -0.168 0.000 1.259 70 Y HN 0.520 nan 8.280 nan 0.000 0.434 71 K N 4.472 124.607 120.400 -0.442 0.000 2.258 71 K HA 0.401 4.720 4.320 -0.002 0.000 0.284 71 K C -0.901 175.250 176.600 -0.747 0.000 1.051 71 K CA -0.697 55.358 56.287 -0.387 0.000 0.923 71 K CB 1.596 34.031 32.500 -0.107 0.000 1.046 71 K HN 0.696 nan 8.250 nan 0.000 0.474 72 Q N 3.015 122.591 119.800 -0.374 0.000 2.394 72 Q HA 0.082 4.421 4.340 -0.002 0.000 0.259 72 Q C -0.751 175.173 176.000 -0.128 0.000 1.021 72 Q CA -0.020 55.636 55.803 -0.245 0.000 0.805 72 Q CB 0.798 29.529 28.738 -0.012 0.000 1.226 72 Q HN 0.916 nan 8.270 nan 0.000 0.476 73 E N 2.287 122.408 120.200 -0.130 0.000 3.989 73 E HA -0.388 3.961 4.350 -0.002 0.000 0.213 73 E C 0.005 176.558 176.600 -0.079 0.000 1.243 73 E CA 2.534 58.884 56.400 -0.082 0.000 2.156 73 E CB -0.820 28.852 29.700 -0.046 0.000 1.852 73 E HN 0.763 nan 8.360 nan 0.000 0.298 74 N N -0.252 118.413 118.700 -0.059 0.000 2.113 74 N HA 0.168 4.906 4.740 -0.002 0.000 0.223 74 N C -1.058 174.429 175.510 -0.039 0.000 1.310 74 N CA -0.132 52.894 53.050 -0.041 0.000 0.896 74 N CB 0.534 39.004 38.487 -0.028 0.000 1.097 74 N HN 0.074 nan 8.380 nan 0.000 0.507 75 N N 1.011 119.683 118.700 -0.047 0.000 2.492 75 N HA 0.165 4.903 4.740 -0.002 0.000 0.260 75 N C -0.484 175.010 175.510 -0.027 0.000 1.215 75 N CA 0.297 53.323 53.050 -0.040 0.000 0.923 75 N CB 0.881 39.352 38.487 -0.026 0.000 1.092 75 N HN 0.140 nan 8.380 nan 0.000 0.448 76 I N 2.983 123.547 120.570 -0.009 0.000 2.307 76 I HA 0.218 4.387 4.170 -0.002 0.000 0.289 76 I C -0.309 175.881 176.117 0.122 0.000 1.021 76 I CA -0.378 60.941 61.300 0.033 0.000 1.224 76 I CB 0.498 38.485 38.000 -0.022 0.000 1.376 76 I HN 0.156 nan 8.210 nan 0.000 0.470 77 L N 7.132 128.464 121.223 0.181 0.000 2.307 77 L HA 0.540 4.879 4.340 -0.002 0.000 0.284 77 L C -0.241 176.793 176.870 0.274 0.000 1.023 77 L CA -0.889 54.088 54.840 0.229 0.000 0.810 77 L CB 1.983 44.231 42.059 0.316 0.000 1.231 77 L HN 0.285 nan 8.230 nan 0.000 0.423 78 V N 3.787 123.753 119.914 0.087 0.000 2.407 78 V HA 0.464 4.583 4.120 -0.002 0.000 0.278 78 V C -0.750 175.280 176.094 -0.107 0.000 1.037 78 V CA -0.093 62.193 62.300 -0.023 0.000 0.900 78 V CB 1.011 32.700 31.823 -0.223 0.000 0.983 78 V HN 0.427 nan 8.190 nan 0.000 0.459 79 F N 5.191 124.850 119.950 -0.485 0.000 2.450 79 F HA 0.482 5.008 4.527 -0.002 0.000 0.332 79 F C 0.481 175.959 175.800 -0.537 0.000 1.093 79 F CA -0.843 56.813 58.000 -0.572 0.000 1.003 79 F CB 1.419 39.819 39.000 -0.998 0.000 1.151 79 F HN 0.493 nan 8.300 nan 0.000 0.474 80 N N 1.832 120.436 118.700 -0.159 0.000 2.414 80 N HA 0.244 4.983 4.740 -0.002 0.000 0.256 80 N C 0.551 176.010 175.510 -0.086 0.000 1.029 80 N CA 0.137 53.131 53.050 -0.093 0.000 0.948 80 N CB 1.697 40.212 38.487 0.047 0.000 1.102 80 N HN 0.773 nan 8.380 nan 0.000 0.496 81 A N 3.674 126.418 122.820 -0.127 0.000 1.972 81 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 81 A C 1.881 179.239 177.584 -0.378 0.000 1.169 81 A CA 1.576 53.496 52.037 -0.195 0.000 0.635 81 A CB -0.337 18.530 19.000 -0.223 0.000 0.810 81 A HN 0.785 nan 8.150 nan 0.000 0.446 82 E N -1.101 118.851 120.200 -0.413 0.000 2.072 82 E HA -0.124 4.225 4.350 -0.002 0.000 0.190 82 E C 1.136 177.433 176.600 -0.505 0.000 0.982 82 E CA 1.431 57.543 56.400 -0.480 0.000 0.803 82 E CB -0.326 29.099 29.700 -0.457 0.000 0.755 82 E HN 0.701 nan 8.360 nan 0.000 0.453 83 Y N -1.328 118.957 120.300 -0.026 0.000 2.467 83 Y HA 0.366 4.915 4.550 -0.002 0.000 0.250 83 Y C 1.612 177.497 175.900 -0.027 0.000 1.155 83 Y CA 0.216 58.306 58.100 -0.016 0.000 1.249 83 Y CB 0.854 39.310 38.460 -0.008 0.000 1.146 83 Y HN 0.205 nan 8.280 nan 0.000 0.524 84 G N 1.029 109.870 108.800 0.069 0.000 2.228 84 G HA2 -0.393 3.565 3.960 -0.002 0.000 0.270 84 G HA3 -0.393 3.565 3.960 -0.002 0.000 0.270 84 G C 0.352 175.271 174.900 0.032 0.000 0.976 84 G CA 0.521 45.661 45.100 0.067 0.000 0.636 84 G HN 0.501 nan 8.290 nan 0.000 0.542 85 N N 0.665 119.376 118.700 0.018 0.000 2.525 85 N HA 0.525 5.264 4.740 -0.002 0.000 0.271 85 N C 0.145 175.540 175.510 -0.193 0.000 1.194 85 N CA 0.864 53.870 53.050 -0.073 0.000 0.964 85 N CB 1.477 39.938 38.487 -0.044 0.000 1.126 85 N HN 0.895 nan 8.380 nan 0.000 0.452 86 S N 0.134 115.646 115.700 -0.314 0.000 2.840 86 S HA 0.837 5.305 4.470 -0.002 0.000 0.307 86 S C -0.912 173.495 174.600 -0.321 0.000 1.180 86 S CA -0.680 57.222 58.200 -0.496 0.000 0.846 86 S CB 1.032 63.515 63.200 -1.195 0.000 1.233 86 S HN 1.032 nan 8.310 nan 0.000 0.548 87 S N -1.126 114.399 115.700 -0.291 0.000 2.595 87 S HA 0.511 4.980 4.470 -0.002 0.000 0.270 87 S C -1.304 173.253 174.600 -0.072 0.000 1.145 87 S CA -0.860 57.251 58.200 -0.148 0.000 0.825 87 S CB 0.823 63.972 63.200 -0.085 0.000 1.107 87 S HN 1.011 nan 8.310 nan 0.000 0.461 88 V N 2.973 122.862 119.914 -0.042 0.000 2.400 88 V HA 0.140 4.259 4.120 -0.002 0.000 0.263 88 V C 0.752 176.867 176.094 0.036 0.000 1.026 88 V CA 0.243 62.537 62.300 -0.010 0.000 1.077 88 V CB -0.683 31.112 31.823 -0.046 0.000 1.054 88 V HN 0.820 nan 8.190 nan 0.000 0.477 89 F N 5.998 125.898 119.950 -0.084 0.000 2.118 89 F HA 0.194 4.720 4.527 -0.002 0.000 0.293 89 F C 0.739 176.479 175.800 -0.099 0.000 1.102 89 F CA 1.259 59.208 58.000 -0.086 0.000 1.247 89 F CB 0.359 39.311 39.000 -0.080 0.000 1.017 89 F HN 0.260 nan 8.300 nan 0.000 0.475 90 L N 1.002 122.123 121.223 -0.169 0.000 2.431 90 L HA 0.325 4.664 4.340 -0.002 0.000 0.266 90 L C -0.931 175.831 176.870 -0.181 0.000 0.978 90 L CA -0.660 54.014 54.840 -0.275 0.000 0.822 90 L CB 2.039 43.943 42.059 -0.258 0.000 1.310 90 L HN -0.065 nan 8.230 nan 0.000 0.409 91 E N 1.595 121.659 120.200 -0.227 0.000 2.349 91 E HA 0.047 4.396 4.350 -0.002 0.000 0.265 91 E C 0.669 177.165 176.600 -0.173 0.000 1.064 91 E CA -0.289 56.005 56.400 -0.176 0.000 0.886 91 E CB 0.906 30.501 29.700 -0.176 0.000 1.036 91 E HN 0.603 nan 8.360 nan 0.000 0.413 92 N N 0.781 119.415 118.700 -0.110 0.000 2.443 92 N HA -0.183 4.556 4.740 -0.002 0.000 0.184 92 N C 1.123 176.578 175.510 -0.092 0.000 1.037 92 N CA 1.445 54.447 53.050 -0.080 0.000 0.896 92 N CB -0.171 38.285 38.487 -0.052 0.000 0.959 92 N HN 0.320 nan 8.380 nan 0.000 0.442 93 S N -1.463 114.161 115.700 -0.127 0.000 2.503 93 S HA 0.039 4.508 4.470 -0.002 0.000 0.215 93 S C 1.525 176.007 174.600 -0.197 0.000 1.003 93 S CA 0.299 58.425 58.200 -0.123 0.000 0.910 93 S CB -0.749 62.388 63.200 -0.104 0.000 0.790 93 S HN 0.252 nan 8.310 nan 0.000 0.514 94 T N 1.546 115.891 114.554 -0.348 0.000 2.778 94 T HA -0.027 4.321 4.350 -0.002 0.000 0.269 94 T C 0.058 174.349 174.700 -0.681 0.000 1.050 94 T CA 1.127 62.861 62.100 -0.609 0.000 1.137 94 T CB -0.534 67.754 68.868 -0.967 0.000 0.860 94 T HN 0.498 nan 8.240 nan 0.000 0.468 95 F N 1.469 121.304 119.950 -0.192 0.000 2.664 95 F HA 0.395 4.921 4.527 -0.002 0.000 0.322 95 F C 0.491 176.250 175.800 -0.069 0.000 1.324 95 F CA -1.742 56.148 58.000 -0.184 0.000 1.154 95 F CB 0.305 39.102 39.000 -0.338 0.000 1.236 95 F HN -0.052 nan 8.300 nan 0.000 0.532 96 D N -0.539 119.909 120.400 0.080 0.000 2.262 96 D HA -0.022 4.617 4.640 -0.002 0.000 0.212 96 D C 1.082 177.426 176.300 0.073 0.000 0.964 96 D CA 0.873 54.908 54.000 0.059 0.000 0.875 96 D CB 0.247 41.050 40.800 0.005 0.000 0.996 96 D HN 0.186 nan 8.370 nan 0.000 0.497 97 E N 0.154 120.400 120.200 0.076 0.000 2.341 97 E HA 0.070 4.419 4.350 -0.002 0.000 0.279 97 E C -0.030 176.628 176.600 0.097 0.000 1.395 97 E CA -0.298 56.133 56.400 0.053 0.000 1.648 97 E CB -0.043 29.671 29.700 0.024 0.000 1.524 97 E HN 0.207 nan 8.360 nan 0.000 0.462 98 F N -0.210 119.706 119.950 -0.058 0.000 2.553 98 F HA 0.261 4.787 4.527 -0.002 0.000 0.282 98 F C 1.533 177.182 175.800 -0.252 0.000 1.089 98 F CA 1.232 59.170 58.000 -0.103 0.000 1.411 98 F CB 0.656 39.604 39.000 -0.086 0.000 1.125 98 F HN 0.288 nan 8.300 nan 0.000 0.610 99 G N 0.086 108.651 108.800 -0.391 0.000 2.195 99 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.224 99 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.224 99 G C -0.344 174.028 174.900 -0.881 0.000 0.990 99 G CA 0.139 44.834 45.100 -0.675 0.000 0.639 99 G HN 0.618 nan 8.290 nan 0.000 0.514 100 H N -0.263 118.673 119.070 -0.224 0.000 2.856 100 H HA 0.625 5.180 4.556 -0.002 0.000 0.355 100 H C -0.068 175.353 175.328 0.156 0.000 1.079 100 H CA -0.045 55.958 56.048 -0.075 0.000 1.240 100 H CB 1.734 31.321 29.762 -0.293 0.000 1.701 100 H HN 0.192 nan 8.280 nan 0.000 0.527 101 S N 2.802 118.631 115.700 0.215 0.000 2.670 101 S HA 0.014 4.483 4.470 -0.002 0.000 0.308 101 S C 0.402 175.097 174.600 0.158 0.000 1.232 101 S CA -0.392 57.899 58.200 0.152 0.000 1.126 101 S CB -0.477 62.784 63.200 0.102 0.000 0.897 101 S HN 0.415 nan 8.310 nan 0.000 0.508 102 I N 5.932 126.552 120.570 0.082 0.000 2.556 102 I HA 0.101 4.270 4.170 -0.002 0.000 0.284 102 I C 1.617 177.732 176.117 -0.004 0.000 1.114 102 I CA 0.201 61.501 61.300 0.001 0.000 1.418 102 I CB 0.621 38.525 38.000 -0.160 0.000 1.394 102 I HN 0.776 nan 8.210 nan 0.000 0.552 103 N N 3.627 122.319 118.700 -0.014 0.000 2.463 103 N HA 0.035 4.774 4.740 -0.002 0.000 0.183 103 N C -0.276 175.165 175.510 -0.115 0.000 1.064 103 N CA 0.289 53.292 53.050 -0.079 0.000 0.879 103 N CB 0.627 39.057 38.487 -0.095 0.000 1.148 103 N HN 0.609 nan 8.380 nan 0.000 0.451 104 D N -1.052 119.305 120.400 -0.072 0.000 2.653 104 D HA 0.139 4.778 4.640 -0.002 0.000 0.258 104 D C -1.393 174.921 176.300 0.024 0.000 1.252 104 D CA -0.428 53.522 54.000 -0.083 0.000 0.777 104 D CB 1.146 41.875 40.800 -0.119 0.000 1.339 104 D HN 0.080 nan 8.370 nan 0.000 0.422 105 Y N -0.510 119.823 120.300 0.056 0.000 2.602 105 Y HA 0.789 5.337 4.550 -0.002 0.000 0.330 105 Y C -0.668 175.341 175.900 0.182 0.000 1.114 105 Y CA -1.170 56.996 58.100 0.110 0.000 1.182 105 Y CB 1.483 40.016 38.460 0.122 0.000 1.305 105 Y HN 0.121 nan 8.280 nan 0.000 0.502 106 S N 1.933 118.022 115.700 0.648 0.000 2.536 106 S HA 0.490 4.959 4.470 -0.002 0.000 0.246 106 S C -1.335 173.724 174.600 0.765 0.000 1.077 106 S CA -0.609 58.005 58.200 0.690 0.000 1.091 106 S CB -0.374 63.116 63.200 0.483 0.000 1.148 106 S HN 0.678 nan 8.310 nan 0.000 0.447 107 I N 4.124 125.023 120.570 0.548 0.000 2.575 107 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 107 I C 1.109 177.139 176.117 -0.146 0.000 1.085 107 I CA -0.363 61.081 61.300 0.240 0.000 1.403 107 I CB 1.345 39.451 38.000 0.177 0.000 1.409 107 I HN 0.714 nan 8.210 nan 0.000 0.557 108 S N 5.588 120.912 115.700 -0.626 0.000 2.579 108 S HA 0.184 4.653 4.470 -0.002 0.000 0.275 108 S C -2.242 172.092 174.600 -0.443 0.000 1.345 108 S CA -1.146 56.330 58.200 -1.206 0.000 1.031 108 S CB 0.304 62.752 63.200 -1.253 0.000 0.892 108 S HN 0.403 nan 8.310 nan 0.000 0.529 109 P HA 0.199 nan 4.420 nan 0.000 0.238 109 P C -0.509 176.739 177.300 -0.087 0.000 1.714 109 P CA 0.349 63.379 63.100 -0.117 0.000 0.908 109 P CB -0.636 31.028 31.700 -0.061 0.000 1.893 110 D N -2.641 117.706 120.400 -0.090 0.000 3.137 110 D HA 0.009 4.648 4.640 -0.002 0.000 0.308 110 D C 1.054 177.327 176.300 -0.045 0.000 1.531 110 D CA -0.038 53.935 54.000 -0.044 0.000 0.899 110 D CB -1.277 39.519 40.800 -0.008 0.000 1.670 110 D HN 0.119 nan 8.370 nan 0.000 0.425 111 G N 1.019 109.795 108.800 -0.041 0.000 2.320 111 G HA2 -0.449 3.510 3.960 -0.002 0.000 0.291 111 G HA3 -0.449 3.510 3.960 -0.002 0.000 0.291 111 G C 0.911 175.817 174.900 0.010 0.000 0.994 111 G CA 1.361 46.508 45.100 0.077 0.000 0.760 111 G HN 0.487 nan 8.290 nan 0.000 0.514 112 Q N -1.821 117.878 119.800 -0.168 0.000 2.163 112 Q HA 0.221 4.560 4.340 -0.002 0.000 0.198 112 Q C 0.222 175.753 176.000 -0.782 0.000 0.954 112 Q CA 0.837 56.335 55.803 -0.509 0.000 0.851 112 Q CB 0.286 28.638 28.738 -0.644 0.000 0.928 112 Q HN 0.603 nan 8.270 nan 0.000 0.459 113 F N -0.637 119.257 119.950 -0.094 0.000 2.588 113 F HA 0.469 4.995 4.527 -0.002 0.000 0.310 113 F C -0.470 175.392 175.800 0.104 0.000 1.082 113 F CA -1.060 56.950 58.000 0.016 0.000 0.929 113 F CB 1.637 40.683 39.000 0.075 0.000 1.254 113 F HN -0.186 nan 8.300 nan 0.000 0.455 114 I N 3.258 124.107 120.570 0.465 0.000 2.530 114 I HA 0.534 4.703 4.170 -0.002 0.000 0.297 114 I C -1.620 174.806 176.117 0.515 0.000 1.011 114 I CA -0.834 60.742 61.300 0.460 0.000 1.107 114 I CB 1.651 39.864 38.000 0.355 0.000 1.285 114 I HN 0.608 nan 8.210 nan 0.000 0.436 115 L N 7.933 129.486 121.223 0.550 0.000 2.295 115 L HA 0.514 4.853 4.340 -0.002 0.000 0.285 115 L C -1.300 175.735 176.870 0.274 0.000 1.035 115 L CA -0.744 54.341 54.840 0.407 0.000 0.806 115 L CB 1.233 43.511 42.059 0.364 0.000 1.214 115 L HN 0.591 nan 8.230 nan 0.000 0.426 116 L N 5.149 126.482 121.223 0.183 0.000 2.319 116 L HA 0.435 4.774 4.340 -0.002 0.000 0.281 116 L C -0.266 176.686 176.870 0.137 0.000 1.005 116 L CA -0.328 54.534 54.840 0.037 0.000 0.828 116 L CB 1.694 43.574 42.059 -0.298 0.000 1.227 116 L HN 0.574 nan 8.230 nan 0.000 0.415 117 E N 3.902 124.121 120.200 0.033 0.000 2.081 117 E HA 0.329 4.678 4.350 -0.002 0.000 0.281 117 E C -1.364 175.212 176.600 -0.039 0.000 0.986 117 E CA -0.473 55.801 56.400 -0.210 0.000 0.796 117 E CB 0.771 30.383 29.700 -0.147 0.000 1.085 117 E HN 0.447 nan 8.360 nan 0.000 0.398 118 Y N 1.736 121.899 120.300 -0.228 0.000 2.833 118 Y HA 0.450 4.999 4.550 -0.002 0.000 0.319 118 Y C 0.215 176.057 175.900 -0.095 0.000 1.254 118 Y CA -1.607 56.446 58.100 -0.077 0.000 1.138 118 Y CB 0.195 38.694 38.460 0.066 0.000 1.352 118 Y HN 0.354 nan 8.280 nan 0.000 0.546 119 N N -0.756 117.993 118.700 0.083 0.000 2.701 119 N HA -0.320 4.419 4.740 -0.002 0.000 0.250 119 N C -1.112 174.388 175.510 -0.017 0.000 1.046 119 N CA 1.031 54.068 53.050 -0.022 0.000 0.733 119 N CB -1.883 36.501 38.487 -0.173 0.000 0.973 119 N HN 0.790 nan 8.380 nan 0.000 0.541 120 Y N 0.148 120.403 120.300 -0.075 0.000 2.650 120 Y HA 0.277 4.825 4.550 -0.002 0.000 0.342 120 Y C -0.065 175.819 175.900 -0.027 0.000 1.110 120 Y CA -0.237 57.826 58.100 -0.063 0.000 1.438 120 Y CB 0.539 38.922 38.460 -0.129 0.000 1.181 120 Y HN -0.001 nan 8.280 nan 0.000 0.526 121 V N 8.344 127.999 119.914 -0.431 0.000 2.384 121 V HA 0.209 4.328 4.120 -0.002 0.000 0.287 121 V C -0.128 175.571 176.094 -0.658 0.000 1.020 121 V CA -1.152 60.904 62.300 -0.406 0.000 0.850 121 V CB 1.233 32.935 31.823 -0.201 0.000 0.987 121 V HN 0.759 nan 8.190 nan 0.000 0.436 122 K N 4.599 124.635 120.400 -0.606 0.000 2.258 122 K HA 0.284 4.603 4.320 -0.002 0.000 0.264 122 K C 0.303 176.735 176.600 -0.281 0.000 1.007 122 K CA 0.128 56.174 56.287 -0.402 0.000 0.941 122 K CB 1.252 33.715 32.500 -0.062 0.000 0.966 122 K HN 0.745 nan 8.250 nan 0.000 0.480 123 Q N 2.215 121.843 119.800 -0.287 0.000 3.068 123 Q HA 0.252 4.591 4.340 -0.002 0.000 0.219 123 Q C -0.203 175.603 176.000 -0.323 0.000 1.163 123 Q CA -0.619 54.854 55.803 -0.549 0.000 0.316 123 Q CB 0.117 28.324 28.738 -0.886 0.000 5.753 123 Q HN 0.732 nan 8.270 nan 0.000 0.323 124 W N 0.435 121.734 121.300 -0.002 0.000 1.746 124 W HA 0.331 4.990 4.660 -0.002 0.000 0.569 124 W C 1.773 178.265 176.519 -0.046 0.000 2.047 124 W CA -0.617 56.743 57.345 0.026 0.000 2.328 124 W CB -0.132 29.316 29.460 -0.020 0.000 2.372 124 W HN 0.382 nan 8.180 nan 0.000 0.797 125 R N -0.653 119.909 120.500 0.102 0.000 2.120 125 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 125 R C 1.617 177.726 176.300 -0.318 0.000 1.123 125 R CA 1.701 57.692 56.100 -0.182 0.000 0.975 125 R CB -0.294 29.771 30.300 -0.391 0.000 0.866 125 R HN 0.533 nan 8.270 nan 0.000 0.446 126 H N -1.710 117.438 119.070 0.130 0.000 2.573 126 H HA 0.139 4.694 4.556 -0.002 0.000 0.236 126 H C 0.672 176.129 175.328 0.215 0.000 0.907 126 H CA 0.404 56.564 56.048 0.187 0.000 1.058 126 H CB -0.282 29.579 29.762 0.165 0.000 1.417 126 H HN 0.076 nan 8.280 nan 0.000 0.425 127 S N 1.858 117.595 115.700 0.062 0.000 2.550 127 S HA 0.153 4.622 4.470 -0.002 0.000 0.285 127 S C -0.082 174.440 174.600 -0.131 0.000 1.326 127 S CA 0.027 57.947 58.200 -0.467 0.000 1.037 127 S CB -0.058 62.409 63.200 -1.220 0.000 0.838 127 S HN 0.531 nan 8.310 nan 0.000 0.519 128 Y N -2.390 117.750 120.300 -0.266 0.000 2.779 128 Y HA 0.695 5.244 4.550 -0.002 0.000 0.340 128 Y C -0.727 175.094 175.900 -0.131 0.000 1.252 128 Y CA -0.882 57.055 58.100 -0.272 0.000 1.072 128 Y CB 0.681 38.955 38.460 -0.310 0.000 1.343 128 Y HN 0.864 nan 8.280 nan 0.000 0.450 129 T N -0.043 114.480 114.554 -0.052 0.000 2.887 129 T HA 0.974 5.323 4.350 -0.002 0.000 0.288 129 T C -0.710 174.015 174.700 0.042 0.000 1.021 129 T CA -0.058 62.032 62.100 -0.015 0.000 1.000 129 T CB 1.583 70.428 68.868 -0.038 0.000 1.034 129 T HN 1.737 nan 8.240 nan 0.000 0.467 130 A N 1.572 124.402 122.820 0.018 0.000 2.609 130 A HA 0.805 5.124 4.320 -0.002 0.000 0.291 130 A C -0.474 176.866 177.584 -0.407 0.000 1.096 130 A CA -0.931 51.000 52.037 -0.177 0.000 0.684 130 A CB 1.603 20.508 19.000 -0.158 0.000 1.282 130 A HN 0.839 nan 8.150 nan 0.000 0.412 131 S N -0.348 114.913 115.700 -0.732 0.000 2.549 131 S HA 0.778 5.247 4.470 -0.002 0.000 0.297 131 S C -1.445 172.471 174.600 -1.139 0.000 1.115 131 S CA -0.071 57.586 58.200 -0.904 0.000 1.059 131 S CB 0.630 63.090 63.200 -1.234 0.000 1.046 131 S HN 0.449 nan 8.310 nan 0.000 0.506 132 Y N 0.415 120.420 120.300 -0.492 0.000 2.536 132 Y HA 0.509 5.058 4.550 -0.002 0.000 0.347 132 Y C -0.043 175.925 175.900 0.114 0.000 1.000 132 Y CA -0.875 57.135 58.100 -0.151 0.000 1.051 132 Y CB 1.709 40.041 38.460 -0.213 0.000 1.259 132 Y HN 0.493 nan 8.280 nan 0.000 0.468 133 D N 2.017 122.659 120.400 0.403 0.000 2.738 133 D HA 0.485 5.124 4.640 -0.002 0.000 0.237 133 D C -1.143 175.294 176.300 0.228 0.000 1.123 133 D CA -0.381 53.804 54.000 0.310 0.000 0.856 133 D CB 2.679 43.730 40.800 0.419 0.000 1.552 133 D HN 0.398 nan 8.370 nan 0.000 0.480 134 I N 2.205 122.894 120.570 0.198 0.000 2.312 134 I HA 0.221 4.390 4.170 -0.002 0.000 0.290 134 I C -0.665 175.640 176.117 0.314 0.000 1.008 134 I CA -0.838 60.610 61.300 0.247 0.000 1.226 134 I CB 0.899 38.995 38.000 0.161 0.000 1.371 134 I HN 0.208 nan 8.210 nan 0.000 0.468 135 Y N 5.803 126.246 120.300 0.237 0.000 2.341 135 Y HA 0.357 4.906 4.550 -0.002 0.000 0.337 135 Y C -0.161 175.918 175.900 0.298 0.000 1.014 135 Y CA -0.647 57.599 58.100 0.245 0.000 1.111 135 Y CB 1.051 39.657 38.460 0.243 0.000 1.194 135 Y HN 0.511 nan 8.280 nan 0.000 0.462 136 D N 5.163 125.399 120.400 -0.273 0.000 2.264 136 D HA 0.138 4.777 4.640 -0.002 0.000 0.250 136 D C 0.310 176.304 176.300 -0.511 0.000 1.113 136 D CA 0.208 54.068 54.000 -0.233 0.000 0.871 136 D CB 1.315 42.034 40.800 -0.135 0.000 1.167 136 D HN 0.842 nan 8.370 nan 0.000 0.447 137 L N 3.272 124.302 121.223 -0.320 0.000 2.416 137 L HA 0.087 4.426 4.340 -0.002 0.000 0.216 137 L C 1.712 178.449 176.870 -0.221 0.000 1.098 137 L CA 0.124 54.839 54.840 -0.209 0.000 0.840 137 L CB -0.030 41.929 42.059 -0.167 0.000 0.981 137 L HN 0.329 nan 8.230 nan 0.000 0.462 138 N N 0.342 118.886 118.700 -0.260 0.000 2.461 138 N HA 0.041 4.780 4.740 -0.002 0.000 0.188 138 N C 0.032 175.449 175.510 -0.156 0.000 1.134 138 N CA 0.531 53.466 53.050 -0.191 0.000 0.878 138 N CB 0.411 38.781 38.487 -0.195 0.000 0.972 138 N HN 0.349 nan 8.380 nan 0.000 0.456 139 K N -0.457 119.829 120.400 -0.191 0.000 2.433 139 K HA 0.380 4.699 4.320 -0.002 0.000 0.252 139 K C -0.038 176.455 176.600 -0.179 0.000 1.015 139 K CA -0.663 55.533 56.287 -0.153 0.000 0.860 139 K CB 2.112 34.530 32.500 -0.135 0.000 1.359 139 K HN -0.251 nan 8.250 nan 0.000 0.452 140 R N 2.032 122.483 120.500 -0.081 0.000 4.390 140 R HA 0.121 4.459 4.340 -0.002 0.000 0.229 140 R C -0.755 175.584 176.300 0.064 0.000 1.674 140 R CA 0.139 56.257 56.100 0.030 0.000 1.526 140 R CB 0.082 30.419 30.300 0.062 0.000 1.418 140 R HN 0.409 nan 8.270 nan 0.000 0.790 141 Q N 1.745 121.395 119.800 -0.251 0.000 2.280 141 Q HA 0.228 4.567 4.340 -0.002 0.000 0.259 141 Q C -1.227 174.650 176.000 -0.204 0.000 0.964 141 Q CA -0.696 55.033 55.803 -0.123 0.000 0.844 141 Q CB 1.910 30.591 28.738 -0.095 0.000 1.334 141 Q HN 0.291 nan 8.270 nan 0.000 0.423 142 L N 3.261 124.635 121.223 0.251 0.000 2.439 142 L HA 0.322 4.660 4.340 -0.002 0.000 0.269 142 L C 0.419 177.377 176.870 0.146 0.000 1.179 142 L CA 0.037 55.064 54.840 0.311 0.000 0.828 142 L CB 0.190 42.462 42.059 0.355 0.000 1.106 142 L HN 0.447 nan 8.230 nan 0.000 0.467 143 I N 1.660 122.311 120.570 0.135 0.000 2.441 143 I HA 0.078 4.247 4.170 -0.002 0.000 0.287 143 I C 0.998 177.158 176.117 0.071 0.000 1.049 143 I CA -0.100 61.250 61.300 0.083 0.000 1.381 143 I CB 1.261 39.300 38.000 0.064 0.000 1.409 143 I HN 0.790 nan 8.210 nan 0.000 0.523 144 T N 3.325 117.908 114.554 0.048 0.000 2.852 144 T HA -0.025 4.324 4.350 -0.002 0.000 0.256 144 T C 0.664 175.372 174.700 0.013 0.000 1.038 144 T CA 0.457 62.577 62.100 0.032 0.000 1.141 144 T CB -0.157 68.725 68.868 0.024 0.000 0.869 144 T HN 0.534 nan 8.240 nan 0.000 0.439 145 E N 2.002 122.207 120.200 0.009 0.000 2.373 145 E HA 0.114 4.462 4.350 -0.002 0.000 0.267 145 E C -0.128 176.461 176.600 -0.020 0.000 1.032 145 E CA -0.136 56.261 56.400 -0.005 0.000 0.889 145 E CB 0.228 29.928 29.700 0.002 0.000 0.984 145 E HN 0.228 nan 8.360 nan 0.000 0.425 146 E N 1.257 121.434 120.200 -0.037 0.000 2.360 146 E HA -0.291 4.058 4.350 -0.002 0.000 0.238 146 E C -0.704 175.842 176.600 -0.091 0.000 1.186 146 E CA 0.601 56.966 56.400 -0.059 0.000 0.719 146 E CB -1.452 28.228 29.700 -0.033 0.000 1.236 146 E HN 0.515 nan 8.360 nan 0.000 0.386 147 R N 0.082 120.522 120.500 -0.100 0.000 2.585 147 R HA 0.160 4.499 4.340 -0.002 0.000 0.275 147 R C 1.122 177.272 176.300 -0.250 0.000 1.018 147 R CA -0.105 55.920 56.100 -0.124 0.000 1.072 147 R CB 0.278 30.528 30.300 -0.083 0.000 0.953 147 R HN 0.167 nan 8.270 nan 0.000 0.419 148 I N 5.654 126.034 120.570 -0.317 0.000 2.906 148 I HA -0.100 4.069 4.170 -0.002 0.000 0.302 148 I C -1.458 174.333 176.117 -0.543 0.000 1.220 148 I CA -0.695 60.248 61.300 -0.595 0.000 1.441 148 I CB 0.022 37.661 38.000 -0.601 0.000 1.336 148 I HN 0.372 nan 8.210 nan 0.000 0.565 149 P HA 0.153 nan 4.420 nan 0.000 0.279 149 P C -0.877 176.119 177.300 -0.506 0.000 1.252 149 P CA -0.581 62.080 63.100 -0.731 0.000 0.811 149 P CB 0.532 31.412 31.700 -1.367 0.000 1.035 150 N N 1.766 120.269 118.700 -0.328 0.000 2.307 150 N HA -0.059 4.680 4.740 -0.002 0.000 0.230 150 N C 0.659 176.165 175.510 -0.007 0.000 1.297 150 N CA 0.557 53.500 53.050 -0.179 0.000 0.884 150 N CB -0.569 37.849 38.487 -0.115 0.000 1.115 150 N HN 0.456 nan 8.380 nan 0.000 0.436 151 N N -1.255 117.452 118.700 0.012 0.000 2.740 151 N HA -0.163 4.576 4.740 -0.002 0.000 0.248 151 N C -0.913 174.737 175.510 0.234 0.000 1.062 151 N CA 0.669 53.787 53.050 0.113 0.000 0.704 151 N CB -1.698 36.894 38.487 0.176 0.000 0.968 151 N HN 0.465 nan 8.380 nan 0.000 0.547 152 T N 0.866 115.523 114.554 0.171 0.000 2.851 152 T HA 0.143 4.492 4.350 -0.002 0.000 0.298 152 T C 1.691 176.520 174.700 0.214 0.000 0.977 152 T CA -0.077 62.156 62.100 0.223 0.000 1.126 152 T CB 1.380 70.307 68.868 0.098 0.000 0.916 152 T HN 0.184 nan 8.240 nan 0.000 0.529 153 Q N 1.770 121.721 119.800 0.251 0.000 2.269 153 Q HA 0.143 4.482 4.340 -0.002 0.000 0.201 153 Q C 0.086 176.306 176.000 0.366 0.000 0.946 153 Q CA 0.562 56.561 55.803 0.327 0.000 0.877 153 Q CB 0.644 29.611 28.738 0.382 0.000 0.963 153 Q HN 0.697 nan 8.270 nan 0.000 0.472 154 W N -0.133 121.160 121.300 -0.012 0.000 3.707 154 W HA 0.444 5.103 4.660 -0.002 0.000 0.294 154 W C -2.220 174.229 176.519 -0.117 0.000 1.248 154 W CA -0.628 56.660 57.345 -0.096 0.000 1.217 154 W CB 1.096 30.436 29.460 -0.200 0.000 1.306 154 W HN -0.360 nan 8.180 nan 0.000 0.532 155 V N 3.365 122.613 119.914 -1.111 0.000 2.962 155 V HA 0.800 4.919 4.120 -0.002 0.000 0.313 155 V C -0.448 175.066 176.094 -0.968 0.000 1.099 155 V CA -0.697 61.074 62.300 -0.882 0.000 0.971 155 V CB 1.881 33.053 31.823 -1.084 0.000 1.028 155 V HN 0.494 nan 8.190 nan 0.000 0.430 156 T N 1.824 116.114 114.554 -0.441 0.000 3.159 156 T HA 0.444 4.793 4.350 -0.002 0.000 0.343 156 T C -1.520 173.186 174.700 0.011 0.000 1.364 156 T CA -0.386 61.636 62.100 -0.130 0.000 1.102 156 T CB 0.711 69.756 68.868 0.294 0.000 1.263 156 T HN 0.539 nan 8.240 nan 0.000 0.477 157 W N 2.956 124.318 121.300 0.103 0.000 2.093 157 W HA 0.441 5.100 4.660 -0.002 0.000 0.352 157 W C 1.269 177.687 176.519 -0.167 0.000 1.294 157 W CA -0.601 56.751 57.345 0.012 0.000 1.290 157 W CB 0.528 29.998 29.460 0.017 0.000 1.149 157 W HN 0.761 nan 8.180 nan 0.000 0.606 158 S N 1.115 116.609 115.700 -0.345 0.000 2.608 158 S HA 0.160 4.629 4.470 -0.002 0.000 0.261 158 S C -1.907 172.500 174.600 -0.322 0.000 1.314 158 S CA -0.993 56.557 58.200 -1.083 0.000 0.992 158 S CB 0.537 62.977 63.200 -1.266 0.000 0.935 158 S HN 0.298 nan 8.310 nan 0.000 0.564 159 P HA 0.314 nan 4.420 nan 0.000 0.255 159 P C -0.640 176.623 177.300 -0.061 0.000 1.248 159 P CA 0.172 63.252 63.100 -0.033 0.000 0.807 159 P CB 0.181 31.909 31.700 0.046 0.000 1.150 160 V N -0.967 118.859 119.914 -0.148 0.000 2.733 160 V HA 0.644 4.763 4.120 -0.002 0.000 0.306 160 V C 0.638 176.626 176.094 -0.176 0.000 1.084 160 V CA 0.190 62.414 62.300 -0.125 0.000 0.905 160 V CB 1.265 33.023 31.823 -0.110 0.000 1.010 160 V HN 0.415 nan 8.190 nan 0.000 0.424 161 G N 3.987 112.706 108.800 -0.135 0.000 2.498 161 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.251 161 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.251 161 G C 0.068 174.906 174.900 -0.103 0.000 1.170 161 G CA 0.486 45.489 45.100 -0.163 0.000 0.944 161 G HN 1.825 nan 8.290 nan 0.000 0.567 162 H N -0.086 118.983 119.070 -0.002 0.000 2.901 162 H HA 0.543 5.098 4.556 -0.002 0.000 0.227 162 H C -0.040 175.412 175.328 0.207 0.000 1.390 162 H CA -0.332 55.762 56.048 0.077 0.000 1.120 162 H CB -0.121 29.750 29.762 0.182 0.000 2.131 162 H HN 0.493 nan 8.280 nan 0.000 0.549 163 K N 1.597 122.066 120.400 0.116 0.000 2.098 163 K HA 0.575 4.894 4.320 -0.002 0.000 0.261 163 K C -0.567 176.149 176.600 0.193 0.000 0.987 163 K CA -0.728 55.598 56.287 0.065 0.000 0.916 163 K CB 2.226 34.565 32.500 -0.268 0.000 1.039 163 K HN 0.175 nan 8.250 nan 0.000 0.455 164 L N 1.481 122.845 121.223 0.236 0.000 2.385 164 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 164 L C -0.897 176.189 176.870 0.360 0.000 0.990 164 L CA -0.821 54.134 54.840 0.191 0.000 0.821 164 L CB 2.093 44.120 42.059 -0.053 0.000 1.279 164 L HN 0.700 nan 8.230 nan 0.000 0.412 165 A N 2.948 125.992 122.820 0.374 0.000 2.318 165 A HA 0.795 5.114 4.320 -0.002 0.000 0.324 165 A C -1.407 176.218 177.584 0.067 0.000 1.170 165 A CA -0.353 51.749 52.037 0.108 0.000 0.810 165 A CB 0.866 19.829 19.000 -0.062 0.000 1.198 165 A HN 0.636 nan 8.150 nan 0.000 0.484 166 Y N -0.288 119.988 120.300 -0.039 0.000 2.576 166 Y HA 0.744 5.293 4.550 -0.002 0.000 0.346 166 Y C -1.088 174.844 175.900 0.054 0.000 1.018 166 Y CA -1.709 56.351 58.100 -0.066 0.000 1.050 166 Y CB 1.241 39.586 38.460 -0.192 0.000 1.280 166 Y HN 0.322 nan 8.280 nan 0.000 0.474 167 V N 2.366 122.447 119.914 0.278 0.000 2.334 167 V HA 0.217 4.335 4.120 -0.002 0.000 0.281 167 V C -1.440 174.887 176.094 0.390 0.000 1.016 167 V CA -0.538 61.893 62.300 0.219 0.000 0.832 167 V CB 0.610 32.474 31.823 0.069 0.000 0.999 167 V HN 0.828 nan 8.190 nan 0.000 0.439 168 W N 5.695 127.129 121.300 0.224 0.000 2.554 168 W HA 0.517 5.176 4.660 -0.002 0.000 0.324 168 W C 0.297 176.882 176.519 0.110 0.000 1.018 168 W CA -1.101 56.322 57.345 0.130 0.000 1.243 168 W CB 0.992 30.466 29.460 0.022 0.000 1.345 168 W HN 0.805 nan 8.180 nan 0.000 0.441 169 N N 5.207 123.626 118.700 -0.469 0.000 2.708 169 N HA -0.309 4.430 4.740 -0.002 0.000 0.255 169 N C -0.136 175.247 175.510 -0.213 0.000 1.046 169 N CA 0.799 53.570 53.050 -0.465 0.000 0.715 169 N CB -1.204 36.843 38.487 -0.732 0.000 0.895 169 N HN 0.656 nan 8.380 nan 0.000 0.545 170 N N -1.798 116.835 118.700 -0.112 0.000 2.678 170 N HA -0.196 4.543 4.740 -0.002 0.000 0.250 170 N C -1.375 174.067 175.510 -0.115 0.000 1.136 170 N CA 1.818 54.812 53.050 -0.094 0.000 0.757 170 N CB -0.377 38.009 38.487 -0.168 0.000 1.135 170 N HN 0.625 nan 8.380 nan 0.000 0.565 171 D N -0.246 120.100 120.400 -0.091 0.000 2.619 171 D HA 0.424 5.063 4.640 -0.002 0.000 0.241 171 D C 0.403 176.557 176.300 -0.243 0.000 1.087 171 D CA -0.495 53.376 54.000 -0.215 0.000 0.851 171 D CB 1.299 41.919 40.800 -0.300 0.000 1.474 171 D HN 0.005 nan 8.370 nan 0.000 0.478 172 I N 2.118 122.388 120.570 -0.500 0.000 2.371 172 I HA 0.177 4.345 4.170 -0.002 0.000 0.290 172 I C -0.434 175.262 176.117 -0.703 0.000 1.028 172 I CA -0.279 60.716 61.300 -0.509 0.000 1.345 172 I CB 0.225 37.837 38.000 -0.648 0.000 1.407 172 I HN 0.140 nan 8.210 nan 0.000 0.501 173 Y N 4.610 124.560 120.300 -0.584 0.000 2.549 173 Y HA 0.699 5.248 4.550 -0.002 0.000 0.339 173 Y C -0.110 175.462 175.900 -0.548 0.000 1.053 173 Y CA -0.990 56.704 58.100 -0.678 0.000 1.105 173 Y CB 1.990 39.780 38.460 -1.117 0.000 1.258 173 Y HN 0.143 nan 8.280 nan 0.000 0.478 174 V N 2.107 121.948 119.914 -0.122 0.000 2.668 174 V HA 0.402 4.520 4.120 -0.002 0.000 0.304 174 V C -0.985 175.222 176.094 0.190 0.000 1.071 174 V CA -1.381 60.935 62.300 0.027 0.000 0.894 174 V CB 1.959 33.791 31.823 0.014 0.000 1.008 174 V HN 0.611 nan 8.190 nan 0.000 0.425 175 K N 4.331 124.853 120.400 0.204 0.000 2.425 175 K HA 0.523 4.842 4.320 -0.002 0.000 0.259 175 K C 0.505 177.223 176.600 0.195 0.000 0.978 175 K CA -0.702 55.721 56.287 0.226 0.000 0.883 175 K CB 1.543 34.150 32.500 0.179 0.000 1.110 175 K HN 0.447 nan 8.250 nan 0.000 0.436 176 I N 1.176 121.850 120.570 0.173 0.000 2.060 176 I HA -0.143 4.026 4.170 -0.002 0.000 0.233 176 I C 0.627 176.860 176.117 0.193 0.000 1.054 176 I CA 1.461 62.838 61.300 0.129 0.000 1.318 176 I CB -0.392 37.654 38.000 0.077 0.000 1.054 176 I HN 0.562 nan 8.210 nan 0.000 0.395 177 E N 1.391 121.701 120.200 0.185 0.000 2.200 177 E HA 0.169 4.518 4.350 -0.002 0.000 0.283 177 E C -1.670 174.941 176.600 0.019 0.000 1.015 177 E CA -2.009 54.472 56.400 0.136 0.000 0.819 177 E CB 0.944 30.715 29.700 0.118 0.000 1.081 177 E HN 0.034 nan 8.360 nan 0.000 0.397 178 P HA -0.221 nan 4.420 nan 0.000 0.219 178 P C 0.675 177.919 177.300 -0.094 0.000 1.153 178 P CA 1.539 64.519 63.100 -0.198 0.000 0.865 178 P CB 0.223 31.581 31.700 -0.569 0.000 0.788 179 N N -1.965 116.698 118.700 -0.063 0.000 2.273 179 N HA 0.067 4.806 4.740 -0.002 0.000 0.231 179 N C -0.263 175.256 175.510 0.014 0.000 1.134 179 N CA 0.014 53.056 53.050 -0.012 0.000 0.856 179 N CB -0.367 38.123 38.487 0.005 0.000 1.068 179 N HN 0.025 nan 8.380 nan 0.000 0.510 180 L N 0.758 122.001 121.223 0.033 0.000 2.334 180 L HA 0.646 4.985 4.340 -0.002 0.000 0.270 180 L C -2.290 174.608 176.870 0.047 0.000 1.018 180 L CA -2.367 52.508 54.840 0.058 0.000 0.811 180 L CB 1.473 43.602 42.059 0.116 0.000 1.271 180 L HN -0.084 nan 8.230 nan 0.000 0.443 181 P HA 0.112 nan 4.420 nan 0.000 0.264 181 P C -0.863 176.424 177.300 -0.022 0.000 1.193 181 P CA -0.069 63.010 63.100 -0.035 0.000 0.763 181 P CB 0.320 31.960 31.700 -0.099 0.000 0.810 182 S N 2.441 118.159 115.700 0.030 0.000 2.600 182 S HA 0.323 4.792 4.470 -0.002 0.000 0.265 182 S C -0.574 174.061 174.600 0.059 0.000 1.325 182 S CA -0.249 58.034 58.200 0.138 0.000 1.002 182 S CB 0.071 63.382 63.200 0.185 0.000 0.921 182 S HN 0.274 nan 8.310 nan 0.000 0.554 183 Y N -0.008 120.319 120.300 0.045 0.000 2.328 183 Y HA 0.488 5.037 4.550 -0.002 0.000 0.336 183 Y C 0.617 176.438 175.900 -0.132 0.000 0.960 183 Y CA -0.815 57.288 58.100 0.005 0.000 1.134 183 Y CB 1.240 39.708 38.460 0.014 0.000 1.166 183 Y HN 0.607 nan 8.280 nan 0.000 0.464 184 R N 2.986 123.417 120.500 -0.115 0.000 2.490 184 R HA 0.365 4.704 4.340 -0.002 0.000 0.278 184 R C 0.024 176.097 176.300 -0.378 0.000 1.069 184 R CA 0.087 55.819 56.100 -0.613 0.000 1.080 184 R CB 0.438 30.153 30.300 -0.975 0.000 1.030 184 R HN 0.787 nan 8.270 nan 0.000 0.491 185 I N 1.207 121.450 120.570 -0.545 0.000 4.624 185 I HA 0.043 4.211 4.170 -0.002 0.000 0.327 185 I C 0.282 176.226 176.117 -0.288 0.000 1.295 185 I CA 0.509 61.633 61.300 -0.294 0.000 1.267 185 I CB 0.554 38.348 38.000 -0.343 0.000 1.249 185 I HN 0.679 nan 8.210 nan 0.000 0.440 186 T N -3.767 110.480 114.554 -0.512 0.000 2.901 186 T HA 0.480 4.829 4.350 -0.002 0.000 0.293 186 T C -0.651 173.753 174.700 -0.494 0.000 1.084 186 T CA -0.385 61.508 62.100 -0.346 0.000 1.008 186 T CB 2.214 70.834 68.868 -0.414 0.000 1.170 186 T HN 0.125 nan 8.240 nan 0.000 0.509 187 W N -0.635 120.546 121.300 -0.198 0.000 1.807 187 W HA 0.213 4.872 4.660 -0.002 0.000 0.251 187 W C 1.927 178.380 176.519 -0.111 0.000 0.848 187 W CA -0.004 57.258 57.345 -0.140 0.000 1.157 187 W CB -0.025 29.374 29.460 -0.102 0.000 0.992 187 W HN 0.897 nan 8.180 nan 0.000 0.506 188 T N -2.168 112.422 114.554 0.059 0.000 3.100 188 T HA 0.264 4.613 4.350 -0.002 0.000 0.253 188 T C 1.199 175.887 174.700 -0.021 0.000 1.118 188 T CA 0.473 62.589 62.100 0.025 0.000 1.058 188 T CB -0.189 68.687 68.868 0.014 0.000 0.953 188 T HN 0.005 nan 8.240 nan 0.000 0.515 189 G N 0.804 109.563 108.800 -0.068 0.000 2.491 189 G HA2 0.455 4.414 3.960 -0.002 0.000 0.242 189 G HA3 0.455 4.414 3.960 -0.002 0.000 0.242 189 G C -0.742 174.090 174.900 -0.114 0.000 1.266 189 G CA -0.598 44.437 45.100 -0.107 0.000 0.844 189 G HN 0.492 nan 8.290 nan 0.000 0.571 190 K N 0.827 121.134 120.400 -0.155 0.000 2.587 190 K HA 0.155 4.474 4.320 -0.002 0.000 0.256 190 K C -0.380 176.094 176.600 -0.210 0.000 0.974 190 K CA -0.635 55.565 56.287 -0.146 0.000 0.855 190 K CB 1.598 34.044 32.500 -0.090 0.000 1.292 190 K HN 0.701 nan 8.250 nan 0.000 0.444 191 E N 3.460 123.554 120.200 -0.178 0.000 2.608 191 E HA -0.153 4.196 4.350 -0.002 0.000 0.259 191 E C -0.443 176.063 176.600 -0.156 0.000 0.951 191 E CA 1.044 57.340 56.400 -0.173 0.000 0.945 191 E CB 0.292 29.930 29.700 -0.104 0.000 0.916 191 E HN 0.637 nan 8.360 nan 0.000 0.477 192 D N 2.056 122.345 120.400 -0.185 0.000 2.921 192 D HA -0.258 4.381 4.640 -0.002 0.000 0.202 192 D C 0.691 177.002 176.300 0.019 0.000 1.082 192 D CA 1.755 55.763 54.000 0.013 0.000 1.014 192 D CB -0.836 40.026 40.800 0.102 0.000 1.120 192 D HN 0.557 nan 8.370 nan 0.000 0.416 193 I N -0.688 119.796 120.570 -0.144 0.000 3.570 193 I HA 0.044 4.212 4.170 -0.002 0.000 0.270 193 I C 0.519 176.640 176.117 0.007 0.000 1.162 193 I CA 0.137 61.434 61.300 -0.005 0.000 1.413 193 I CB 0.726 38.728 38.000 0.005 0.000 1.437 193 I HN -0.148 nan 8.210 nan 0.000 0.457 194 I N 1.126 121.618 120.570 -0.130 0.000 2.362 194 I HA 0.210 4.379 4.170 -0.002 0.000 0.289 194 I C -1.320 174.717 176.117 -0.133 0.000 0.994 194 I CA -0.542 60.743 61.300 -0.026 0.000 1.158 194 I CB 0.709 38.708 38.000 -0.002 0.000 1.315 194 I HN 0.044 nan 8.210 nan 0.000 0.451 195 Y N 4.970 125.368 120.300 0.164 0.000 2.587 195 Y HA 0.347 4.896 4.550 -0.002 0.000 0.328 195 Y C 0.436 176.395 175.900 0.098 0.000 0.980 195 Y CA -0.648 57.560 58.100 0.180 0.000 1.272 195 Y CB 0.607 39.277 38.460 0.350 0.000 1.094 195 Y HN 0.405 nan 8.280 nan 0.000 0.503 196 N N 2.513 121.253 118.700 0.066 0.000 2.439 196 N HA 0.284 5.023 4.740 -0.002 0.000 0.249 196 N C 0.956 176.370 175.510 -0.161 0.000 1.003 196 N CA 0.578 53.582 53.050 -0.077 0.000 0.942 196 N CB 1.680 40.032 38.487 -0.226 0.000 1.115 196 N HN 0.980 nan 8.380 nan 0.000 0.505 197 G N 1.634 110.344 108.800 -0.150 0.000 2.179 197 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 197 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 197 G C 0.082 174.800 174.900 -0.303 0.000 0.977 197 G CA 0.627 45.573 45.100 -0.256 0.000 0.641 197 G HN 0.658 nan 8.290 nan 0.000 0.533 198 I N -1.843 118.634 120.570 -0.155 0.000 2.865 198 I HA 0.783 4.952 4.170 -0.002 0.000 0.302 198 I C 0.294 176.454 176.117 0.072 0.000 1.140 198 I CA -0.772 60.346 61.300 -0.303 0.000 1.021 198 I CB 1.955 39.614 38.000 -0.568 0.000 1.233 198 I HN 0.124 nan 8.210 nan 0.000 0.427 199 T N -0.036 114.487 114.554 -0.052 0.000 2.910 199 T HA 0.358 4.706 4.350 -0.002 0.000 0.293 199 T C -0.209 174.355 174.700 -0.226 0.000 1.015 199 T CA -0.673 61.345 62.100 -0.137 0.000 1.094 199 T CB 1.020 69.900 68.868 0.021 0.000 0.968 199 T HN 0.773 nan 8.240 nan 0.000 0.521 200 D N 0.709 120.708 120.400 -0.667 0.000 2.478 200 D HA 0.033 4.671 4.640 -0.002 0.000 0.269 200 D C 0.979 177.202 176.300 -0.127 0.000 1.232 200 D CA -1.125 52.454 54.000 -0.701 0.000 1.059 200 D CB 0.203 40.434 40.800 -0.949 0.000 1.104 200 D HN 0.670 nan 8.370 nan 0.000 0.566 201 W N 0.183 121.406 121.300 -0.128 0.000 2.315 201 W HA -0.272 4.387 4.660 -0.002 0.000 0.323 201 W C 2.212 178.616 176.519 -0.193 0.000 1.233 201 W CA 3.205 60.477 57.345 -0.122 0.000 1.267 201 W CB -0.552 28.765 29.460 -0.240 0.000 1.160 201 W HN 0.219 nan 8.180 nan 0.000 0.474 202 V N -1.306 118.699 119.914 0.152 0.000 2.332 202 V HA -0.363 3.756 4.120 -0.002 0.000 0.248 202 V C 1.799 177.714 176.094 -0.298 0.000 1.055 202 V CA 2.034 64.287 62.300 -0.079 0.000 1.038 202 V CB -1.803 29.914 31.823 -0.177 0.000 0.651 202 V HN 0.287 nan 8.190 nan 0.000 0.450 203 Y N 0.581 120.713 120.300 -0.281 0.000 2.314 203 Y HA -0.086 4.463 4.550 -0.002 0.000 0.293 203 Y C 2.826 178.659 175.900 -0.112 0.000 1.129 203 Y CA 1.844 59.791 58.100 -0.255 0.000 1.201 203 Y CB -0.029 38.142 38.460 -0.482 0.000 0.999 203 Y HN 0.292 nan 8.280 nan 0.000 0.541 204 E N 0.203 120.390 120.200 -0.022 0.000 2.047 204 E HA -0.259 4.089 4.350 -0.002 0.000 0.191 204 E C 1.818 178.393 176.600 -0.042 0.000 0.987 204 E CA 1.478 57.895 56.400 0.028 0.000 0.799 204 E CB 0.120 29.825 29.700 0.007 0.000 0.752 204 E HN 0.418 nan 8.360 nan 0.000 0.449 205 E N -0.124 119.860 120.200 -0.361 0.000 2.216 205 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 205 E C 1.178 177.663 176.600 -0.192 0.000 0.973 205 E CA 0.832 57.001 56.400 -0.384 0.000 0.851 205 E CB 0.416 29.531 29.700 -0.975 0.000 0.804 205 E HN 0.089 nan 8.360 nan 0.000 0.477 206 E N -0.851 119.214 120.200 -0.226 0.000 2.601 206 E HA 0.167 4.516 4.350 -0.002 0.000 0.219 206 E C 0.722 177.161 176.600 -0.268 0.000 0.964 206 E CA 0.128 56.423 56.400 -0.175 0.000 1.050 206 E CB 1.633 31.223 29.700 -0.184 0.000 1.068 206 E HN 0.138 nan 8.360 nan 0.000 0.496 207 V N -0.723 119.009 119.914 -0.303 0.000 3.668 207 V HA 0.079 4.198 4.120 -0.002 0.000 0.199 207 V C 0.999 176.923 176.094 -0.283 0.000 1.241 207 V CA 0.255 62.298 62.300 -0.429 0.000 1.308 207 V CB -0.097 31.290 31.823 -0.727 0.000 1.411 207 V HN -0.000 nan 8.190 nan 0.000 0.535 208 F N 1.217 121.202 119.950 0.058 0.000 2.789 208 F HA 0.271 4.797 4.527 -0.002 0.000 0.300 208 F C 1.504 177.301 175.800 -0.004 0.000 1.132 208 F CA 0.287 58.337 58.000 0.083 0.000 1.404 208 F CB -0.457 38.632 39.000 0.148 0.000 1.114 208 F HN 0.093 nan 8.300 nan 0.000 0.584 209 S N 0.926 116.689 115.700 0.105 0.000 3.447 209 S HA 0.052 4.521 4.470 -0.002 0.000 0.371 209 S C 0.019 174.381 174.600 -0.396 0.000 0.951 209 S CA 0.434 58.600 58.200 -0.056 0.000 1.269 209 S CB -1.591 61.598 63.200 -0.019 0.000 0.919 209 S HN 0.691 nan 8.310 nan 0.000 0.516 210 A N 0.104 122.797 122.820 -0.211 0.000 2.585 210 A HA 0.557 4.876 4.320 -0.002 0.000 0.299 210 A C -0.399 177.185 177.584 -0.001 0.000 1.047 210 A CA -0.515 51.399 52.037 -0.204 0.000 0.723 210 A CB 0.155 19.045 19.000 -0.184 0.000 1.275 210 A HN 0.424 nan 8.150 nan 0.000 0.408 211 Y N 1.790 121.969 120.300 -0.201 0.000 2.516 211 Y HA 0.207 4.755 4.550 -0.002 0.000 0.291 211 Y C 1.349 176.950 175.900 -0.498 0.000 1.131 211 Y CA 1.157 59.126 58.100 -0.217 0.000 1.281 211 Y CB 0.171 38.560 38.460 -0.118 0.000 1.013 211 Y HN 0.586 nan 8.280 nan 0.000 0.554 212 S N 0.424 115.614 115.700 -0.851 0.000 2.510 212 S HA 0.472 4.940 4.470 -0.002 0.000 0.279 212 S C 0.449 174.485 174.600 -0.939 0.000 1.284 212 S CA 0.230 57.693 58.200 -1.229 0.000 1.059 212 S CB 0.326 62.679 63.200 -1.411 0.000 0.901 212 S HN 0.397 nan 8.310 nan 0.000 0.491 213 A N 5.561 127.801 122.820 -0.967 0.000 2.674 213 A HA 0.470 4.789 4.320 -0.002 0.000 0.286 213 A C -0.192 176.634 177.584 -1.264 0.000 0.980 213 A CA -0.393 50.980 52.037 -1.107 0.000 1.028 213 A CB 0.093 18.887 19.000 -0.343 0.000 1.199 213 A HN 0.687 nan 8.150 nan 0.000 0.499 214 L N -0.386 120.053 121.223 -1.305 0.000 2.322 214 L HA 0.663 5.002 4.340 -0.002 0.000 0.269 214 L C -0.791 175.519 176.870 -0.933 0.000 1.012 214 L CA -0.791 53.565 54.840 -0.806 0.000 0.815 214 L CB 1.658 43.466 42.059 -0.418 0.000 1.295 214 L HN 0.425 nan 8.230 nan 0.000 0.438 215 W N 1.136 122.435 121.300 -0.002 0.000 2.916 215 W HA 0.160 4.819 4.660 -0.002 0.000 0.317 215 W C -1.486 175.257 176.519 0.373 0.000 1.047 215 W CA -1.060 56.432 57.345 0.244 0.000 1.234 215 W CB 0.758 30.416 29.460 0.329 0.000 1.143 215 W HN 0.488 nan 8.180 nan 0.000 0.372 216 W N 2.295 123.840 121.300 0.408 0.000 2.170 216 W HA 0.274 4.933 4.660 -0.002 0.000 0.336 216 W C 1.303 177.601 176.519 -0.370 0.000 1.283 216 W CA 0.370 57.797 57.345 0.136 0.000 1.224 216 W CB 0.670 30.169 29.460 0.064 0.000 1.132 216 W HN 0.178 nan 8.180 nan 0.000 0.571 217 S N 2.230 117.570 115.700 -0.599 0.000 2.580 217 S HA 0.205 4.673 4.470 -0.002 0.000 0.274 217 S C -1.773 172.564 174.600 -0.438 0.000 1.329 217 S CA -1.097 56.277 58.200 -1.377 0.000 1.036 217 S CB 1.394 63.908 63.200 -1.143 0.000 0.919 217 S HN 0.269 nan 8.310 nan 0.000 0.515 218 P HA -0.105 nan 4.420 nan 0.000 0.217 218 P C 1.168 178.415 177.300 -0.087 0.000 1.148 218 P CA 1.045 64.089 63.100 -0.092 0.000 0.828 218 P CB -0.074 31.616 31.700 -0.017 0.000 0.783 219 N N -0.924 117.708 118.700 -0.115 0.000 2.205 219 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 219 N C 1.456 176.888 175.510 -0.131 0.000 1.015 219 N CA 1.847 54.831 53.050 -0.110 0.000 0.862 219 N CB -0.866 37.540 38.487 -0.136 0.000 0.986 219 N HN 0.170 nan 8.380 nan 0.000 0.429 220 G N -2.221 106.510 108.800 -0.116 0.000 2.179 220 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 220 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 220 G C 1.140 176.060 174.900 0.033 0.000 0.977 220 G CA 1.117 46.150 45.100 -0.113 0.000 0.641 220 G HN 0.400 nan 8.290 nan 0.000 0.533 221 T N -0.099 114.404 114.554 -0.086 0.000 2.701 221 T HA 0.183 4.532 4.350 -0.002 0.000 0.263 221 T C 0.638 175.256 174.700 -0.136 0.000 1.040 221 T CA 1.275 63.223 62.100 -0.253 0.000 1.147 221 T CB -0.066 68.422 68.868 -0.632 0.000 0.865 221 T HN 0.236 nan 8.240 nan 0.000 0.426 222 F N 1.007 121.026 119.950 0.116 0.000 2.411 222 F HA 0.503 5.029 4.527 -0.002 0.000 0.352 222 F C -0.121 175.784 175.800 0.175 0.000 1.123 222 F CA -1.796 56.302 58.000 0.164 0.000 1.044 222 F CB 0.844 40.000 39.000 0.259 0.000 1.135 222 F HN -0.010 nan 8.300 nan 0.000 0.461 223 L N 3.992 125.375 121.223 0.267 0.000 2.257 223 L HA 0.712 5.051 4.340 -0.002 0.000 0.290 223 L C -0.342 176.623 176.870 0.159 0.000 1.044 223 L CA -0.448 54.381 54.840 -0.018 0.000 0.810 223 L CB 0.753 42.569 42.059 -0.405 0.000 1.193 223 L HN 0.751 nan 8.230 nan 0.000 0.425 224 A N 5.185 128.161 122.820 0.261 0.000 2.325 224 A HA 0.766 5.085 4.320 -0.002 0.000 0.333 224 A C -1.418 176.205 177.584 0.065 0.000 1.155 224 A CA -0.360 51.675 52.037 -0.004 0.000 0.814 224 A CB 1.201 20.269 19.000 0.113 0.000 1.206 224 A HN 0.712 nan 8.150 nan 0.000 0.482 225 Y N -1.702 118.305 120.300 -0.488 0.000 2.592 225 Y HA 0.733 5.282 4.550 -0.002 0.000 0.334 225 Y C -0.346 175.323 175.900 -0.386 0.000 1.136 225 Y CA -0.919 57.047 58.100 -0.225 0.000 1.042 225 Y CB 0.717 39.040 38.460 -0.228 0.000 1.325 225 Y HN 0.960 nan 8.280 nan 0.000 0.457 226 A N 2.563 125.462 122.820 0.132 0.000 2.295 226 A HA 0.697 5.016 4.320 -0.002 0.000 0.318 226 A C -0.950 176.518 177.584 -0.194 0.000 1.134 226 A CA -0.749 51.205 52.037 -0.138 0.000 0.827 226 A CB 1.542 20.409 19.000 -0.221 0.000 1.136 226 A HN 0.796 nan 8.150 nan 0.000 0.493 227 Q N 1.079 120.669 119.800 -0.350 0.000 2.274 227 Q HA 0.545 4.884 4.340 -0.002 0.000 0.268 227 Q C -2.108 173.669 176.000 -0.371 0.000 1.015 227 Q CA -0.300 55.390 55.803 -0.189 0.000 0.775 227 Q CB 1.159 30.028 28.738 0.218 0.000 1.256 227 Q HN 0.615 nan 8.270 nan 0.000 0.442 228 F N 2.046 122.104 119.950 0.180 0.000 2.450 228 F HA 0.426 4.951 4.527 -0.002 0.000 0.332 228 F C 0.575 176.531 175.800 0.261 0.000 1.093 228 F CA -0.951 57.151 58.000 0.170 0.000 1.003 228 F CB 1.190 40.240 39.000 0.084 0.000 1.151 228 F HN 0.395 nan 8.300 nan 0.000 0.474 229 N N 1.819 120.754 118.700 0.393 0.000 2.511 229 N HA 0.179 4.918 4.740 -0.002 0.000 0.249 229 N C -0.626 175.067 175.510 0.304 0.000 0.971 229 N CA -0.179 53.048 53.050 0.296 0.000 0.938 229 N CB 0.896 39.502 38.487 0.198 0.000 1.131 229 N HN 0.591 nan 8.380 nan 0.000 0.505 230 D N 1.142 121.750 120.400 0.346 0.000 2.349 230 D HA 0.085 4.724 4.640 -0.002 0.000 0.214 230 D C 1.243 177.670 176.300 0.211 0.000 1.063 230 D CA 0.313 54.505 54.000 0.320 0.000 0.847 230 D CB 0.571 41.674 40.800 0.505 0.000 0.933 230 D HN 0.491 nan 8.370 nan 0.000 0.513 231 T N 0.721 115.374 114.554 0.165 0.000 2.616 231 T HA -0.282 4.066 4.350 -0.002 0.000 0.261 231 T C 1.126 175.881 174.700 0.093 0.000 1.105 231 T CA 1.603 63.769 62.100 0.111 0.000 1.159 231 T CB -0.208 68.715 68.868 0.091 0.000 0.856 231 T HN 0.356 nan 8.240 nan 0.000 0.449 232 E N 0.384 120.640 120.200 0.092 0.000 2.496 232 E HA 0.247 4.595 4.350 -0.002 0.000 0.200 232 E C -0.725 175.921 176.600 0.077 0.000 1.016 232 E CA -0.263 56.180 56.400 0.071 0.000 0.962 232 E CB 0.631 30.366 29.700 0.059 0.000 1.071 232 E HN 0.203 nan 8.360 nan 0.000 0.457 233 V N 4.242 124.216 119.914 0.099 0.000 2.405 233 V HA 0.111 4.230 4.120 -0.002 0.000 0.264 233 V C -1.771 174.372 176.094 0.082 0.000 1.048 233 V CA -1.664 60.695 62.300 0.100 0.000 0.966 233 V CB -0.084 31.816 31.823 0.129 0.000 1.015 233 V HN 0.113 nan 8.190 nan 0.000 0.477 234 P HA 0.076 nan 4.420 nan 0.000 0.269 234 P C -0.676 176.644 177.300 0.033 0.000 1.211 234 P CA 0.025 63.148 63.100 0.038 0.000 0.781 234 P CB 0.681 32.400 31.700 0.031 0.000 0.877 235 L N 1.951 123.170 121.223 -0.007 0.000 2.282 235 L HA 0.397 4.736 4.340 -0.002 0.000 0.288 235 L C 0.751 177.547 176.870 -0.123 0.000 1.033 235 L CA -1.173 53.642 54.840 -0.041 0.000 0.807 235 L CB 1.043 43.076 42.059 -0.044 0.000 1.209 235 L HN 0.295 nan 8.230 nan 0.000 0.423 236 I N 3.063 123.513 120.570 -0.199 0.000 2.529 236 I HA 0.159 4.328 4.170 -0.002 0.000 0.284 236 I C -0.137 175.796 176.117 -0.308 0.000 1.082 236 I CA 0.551 61.622 61.300 -0.381 0.000 1.406 236 I CB 0.560 38.066 38.000 -0.823 0.000 1.405 236 I HN 0.591 nan 8.210 nan 0.000 0.548 237 E N 7.120 127.156 120.200 -0.275 0.000 2.266 237 E HA 0.549 4.898 4.350 -0.002 0.000 0.268 237 E C -1.769 174.746 176.600 -0.141 0.000 0.879 237 E CA -0.619 55.625 56.400 -0.260 0.000 0.762 237 E CB 2.185 31.774 29.700 -0.185 0.000 1.199 237 E HN 0.588 nan 8.360 nan 0.000 0.422 238 Y N -2.116 118.095 120.300 -0.148 0.000 2.677 238 Y HA 0.468 5.017 4.550 -0.002 0.000 0.334 238 Y C -0.990 174.829 175.900 -0.135 0.000 1.196 238 Y CA -1.232 56.786 58.100 -0.138 0.000 1.059 238 Y CB 0.620 39.011 38.460 -0.116 0.000 1.315 238 Y HN 0.220 nan 8.280 nan 0.000 0.455 239 S N 1.653 117.370 115.700 0.028 0.000 2.562 239 S HA 0.553 5.022 4.470 -0.002 0.000 0.275 239 S C -1.448 173.029 174.600 -0.205 0.000 1.281 239 S CA -0.389 57.664 58.200 -0.245 0.000 1.045 239 S CB 0.476 63.331 63.200 -0.574 0.000 0.962 239 S HN 0.515 nan 8.310 nan 0.000 0.503 240 F N 2.434 122.161 119.950 -0.373 0.000 2.493 240 F HA 0.455 4.981 4.527 -0.002 0.000 0.329 240 F C -0.316 175.285 175.800 -0.331 0.000 1.126 240 F CA -0.891 56.958 58.000 -0.251 0.000 0.937 240 F CB 0.854 39.851 39.000 -0.006 0.000 1.146 240 F HN 0.623 nan 8.300 nan 0.000 0.442 241 Y N 2.685 122.800 120.300 -0.308 0.000 2.476 241 Y HA 0.156 4.705 4.550 -0.002 0.000 0.283 241 Y C 1.644 177.432 175.900 -0.187 0.000 1.109 241 Y CA 1.002 58.984 58.100 -0.196 0.000 1.246 241 Y CB -0.646 37.693 38.460 -0.202 0.000 1.068 241 Y HN 0.729 nan 8.280 nan 0.000 0.552 242 S N -0.213 115.312 115.700 -0.292 0.000 3.513 242 S HA -0.243 4.226 4.470 -0.002 0.000 0.636 242 S C -0.542 174.058 174.600 -0.000 0.000 2.452 242 S CA 0.071 58.233 58.200 -0.064 0.000 2.644 242 S CB -1.267 62.047 63.200 0.189 0.000 0.331 242 S HN 0.442 nan 8.310 nan 0.000 1.787 243 D N 1.728 122.165 120.400 0.060 0.000 2.548 243 D HA 0.129 4.768 4.640 -0.002 0.000 0.231 243 D C 1.450 177.771 176.300 0.035 0.000 1.142 243 D CA 0.963 54.992 54.000 0.049 0.000 0.866 243 D CB 0.191 41.028 40.800 0.062 0.000 1.190 243 D HN 0.513 nan 8.370 nan 0.000 0.469 244 E N 0.918 121.129 120.200 0.019 0.000 2.113 244 E HA -0.316 4.033 4.350 -0.002 0.000 0.210 244 E C 1.716 178.323 176.600 0.012 0.000 1.040 244 E CA 1.992 58.396 56.400 0.006 0.000 0.847 244 E CB 0.008 29.709 29.700 0.001 0.000 0.755 244 E HN 0.573 nan 8.360 nan 0.000 0.459 245 S N 0.444 116.157 115.700 0.022 0.000 2.440 245 S HA -0.142 4.327 4.470 -0.002 0.000 0.238 245 S C 1.201 175.821 174.600 0.034 0.000 1.010 245 S CA 0.254 58.469 58.200 0.025 0.000 0.972 245 S CB -0.183 63.035 63.200 0.031 0.000 0.774 245 S HN 0.229 nan 8.310 nan 0.000 0.501 246 L N 2.856 124.108 121.223 0.048 0.000 2.485 246 L HA 0.152 4.491 4.340 -0.002 0.000 0.279 246 L C 1.516 178.421 176.870 0.058 0.000 1.124 246 L CA 0.351 55.234 54.840 0.072 0.000 0.888 246 L CB 0.560 42.678 42.059 0.098 0.000 1.217 246 L HN 0.491 nan 8.230 nan 0.000 0.464 247 Q N 4.841 124.675 119.800 0.056 0.000 2.050 247 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 247 Q C -0.584 175.352 176.000 -0.106 0.000 0.980 247 Q CA 1.704 57.481 55.803 -0.043 0.000 0.840 247 Q CB 0.122 28.843 28.738 -0.029 0.000 0.898 247 Q HN 0.635 nan 8.270 nan 0.000 0.424 248 Y N 0.523 120.844 120.300 0.035 0.000 2.341 248 Y HA 0.408 4.957 4.550 -0.002 0.000 0.338 248 Y C -2.099 173.831 175.900 0.050 0.000 0.965 248 Y CA -3.060 55.063 58.100 0.038 0.000 1.108 248 Y CB 1.407 39.879 38.460 0.021 0.000 1.180 248 Y HN 0.172 nan 8.280 nan 0.000 0.458 249 P HA 0.076 nan 4.420 nan 0.000 0.269 249 P C -0.579 176.763 177.300 0.069 0.000 1.209 249 P CA -0.473 62.708 63.100 0.135 0.000 0.776 249 P CB 0.830 32.612 31.700 0.136 0.000 0.876 250 K N 1.057 121.489 120.400 0.054 0.000 2.144 250 K HA 0.309 4.628 4.320 -0.002 0.000 0.270 250 K C -0.326 176.256 176.600 -0.029 0.000 1.005 250 K CA -0.259 56.050 56.287 0.036 0.000 0.932 250 K CB 0.579 33.126 32.500 0.079 0.000 1.021 250 K HN 0.345 nan 8.250 nan 0.000 0.462 251 T N 2.802 117.316 114.554 -0.066 0.000 2.738 251 T HA 0.203 4.552 4.350 -0.002 0.000 0.298 251 T C -0.463 174.121 174.700 -0.194 0.000 0.962 251 T CA -0.542 61.478 62.100 -0.132 0.000 0.972 251 T CB 0.629 69.428 68.868 -0.115 0.000 0.928 251 T HN 0.192 nan 8.240 nan 0.000 0.474 252 V N 6.005 125.711 119.914 -0.347 0.000 2.498 252 V HA 0.458 4.577 4.120 -0.002 0.000 0.279 252 V C 0.496 176.268 176.094 -0.537 0.000 1.048 252 V CA -0.467 61.556 62.300 -0.461 0.000 0.967 252 V CB 0.895 32.332 31.823 -0.644 0.000 0.988 252 V HN 0.695 nan 8.190 nan 0.000 0.473 253 R N 3.413 123.744 120.500 -0.282 0.000 2.483 253 R HA 0.681 5.020 4.340 -0.002 0.000 0.303 253 R C -1.813 174.448 176.300 -0.065 0.000 0.987 253 R CA -0.511 55.475 56.100 -0.190 0.000 0.881 253 R CB 2.232 32.462 30.300 -0.116 0.000 1.177 253 R HN 0.540 nan 8.270 nan 0.000 0.451 254 V N 3.337 123.211 119.914 -0.067 0.000 2.577 254 V HA 0.331 4.450 4.120 -0.002 0.000 0.303 254 V C -2.390 173.733 176.094 0.049 0.000 1.042 254 V CA -2.571 59.760 62.300 0.052 0.000 0.872 254 V CB 2.080 33.904 31.823 0.002 0.000 0.998 254 V HN 0.589 nan 8.190 nan 0.000 0.423 255 P HA 0.054 nan 4.420 nan 0.000 0.258 255 P C -1.243 176.133 177.300 0.128 0.000 1.187 255 P CA 0.644 63.831 63.100 0.144 0.000 0.767 255 P CB -0.254 31.582 31.700 0.228 0.000 0.770 256 Y N 6.330 126.586 120.300 -0.073 0.000 2.298 256 Y HA 0.340 4.889 4.550 -0.002 0.000 0.322 256 Y C -2.778 173.070 175.900 -0.086 0.000 1.138 256 Y CA -2.751 55.248 58.100 -0.168 0.000 1.127 256 Y CB 1.752 40.003 38.460 -0.349 0.000 1.178 256 Y HN 0.266 nan 8.280 nan 0.000 0.428 257 P HA 0.257 nan 4.420 nan 0.000 0.286 257 P C -0.804 176.543 177.300 0.078 0.000 1.321 257 P CA -0.162 62.972 63.100 0.056 0.000 0.790 257 P CB 1.346 33.060 31.700 0.024 0.000 0.897 258 K N 2.101 122.645 120.400 0.240 0.000 2.136 258 K HA 0.462 4.781 4.320 -0.002 0.000 0.237 258 K C 0.712 177.412 176.600 0.167 0.000 1.048 258 K CA -0.649 55.796 56.287 0.263 0.000 0.880 258 K CB 0.261 32.925 32.500 0.274 0.000 1.105 258 K HN 0.436 nan 8.250 nan 0.000 0.507 259 A N 0.405 123.348 122.820 0.206 0.000 2.546 259 A HA 0.336 4.655 4.320 -0.002 0.000 0.243 259 A C 1.173 178.799 177.584 0.070 0.000 1.063 259 A CA 0.833 52.977 52.037 0.178 0.000 0.757 259 A CB -1.117 18.065 19.000 0.303 0.000 0.991 259 A HN 0.857 nan 8.150 nan 0.000 0.503 260 G N 0.838 109.665 108.800 0.046 0.000 2.225 260 G HA2 0.087 4.046 3.960 -0.002 0.000 0.254 260 G HA3 0.087 4.046 3.960 -0.002 0.000 0.254 260 G C 0.744 175.655 174.900 0.019 0.000 0.988 260 G CA 0.792 45.891 45.100 -0.002 0.000 0.625 260 G HN 2.116 nan 8.290 nan 0.000 0.527 261 A N -0.328 122.520 122.820 0.046 0.000 2.260 261 A HA 0.747 5.066 4.320 -0.002 0.000 0.278 261 A C 0.870 178.483 177.584 0.049 0.000 1.269 261 A CA 0.414 52.480 52.037 0.048 0.000 0.824 261 A CB 0.394 19.433 19.000 0.065 0.000 1.238 261 A HN 1.146 nan 8.150 nan 0.000 0.507 262 V N 1.501 121.446 119.914 0.052 0.000 2.572 262 V HA 0.052 4.171 4.120 -0.002 0.000 0.291 262 V C 0.500 176.639 176.094 0.074 0.000 1.039 262 V CA 0.100 62.432 62.300 0.055 0.000 1.055 262 V CB 0.042 31.898 31.823 0.055 0.000 0.969 262 V HN 0.837 nan 8.190 nan 0.000 0.482 263 N N 5.693 124.441 118.700 0.080 0.000 2.493 263 N HA 0.388 5.127 4.740 -0.002 0.000 0.275 263 N C -2.448 173.153 175.510 0.152 0.000 1.186 263 N CA -1.224 51.901 53.050 0.124 0.000 0.978 263 N CB 0.954 39.532 38.487 0.151 0.000 1.184 263 N HN 0.480 nan 8.380 nan 0.000 0.487 264 P HA -0.004 nan 4.420 nan 0.000 0.269 264 P C -0.643 176.826 177.300 0.282 0.000 1.217 264 P CA -0.042 63.222 63.100 0.273 0.000 0.783 264 P CB 0.379 32.284 31.700 0.342 0.000 0.898 265 T N -1.930 112.779 114.554 0.257 0.000 2.945 265 T HA 0.583 4.932 4.350 -0.002 0.000 0.286 265 T C -0.318 174.544 174.700 0.269 0.000 1.025 265 T CA -0.860 61.355 62.100 0.191 0.000 1.039 265 T CB 1.549 70.491 68.868 0.124 0.000 1.068 265 T HN 0.322 nan 8.240 nan 0.000 0.497 266 V N 0.595 120.638 119.914 0.214 0.000 2.876 266 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 266 V C -1.289 174.881 176.094 0.126 0.000 1.085 266 V CA -0.849 61.534 62.300 0.139 0.000 0.945 266 V CB 2.013 33.960 31.823 0.207 0.000 1.017 266 V HN 1.033 nan 8.190 nan 0.000 0.428 267 K N 4.068 124.469 120.400 0.002 0.000 2.435 267 K HA 0.575 4.894 4.320 -0.002 0.000 0.251 267 K C -1.880 174.590 176.600 -0.216 0.000 0.954 267 K CA -0.510 55.734 56.287 -0.071 0.000 0.820 267 K CB 2.691 35.141 32.500 -0.083 0.000 1.292 267 K HN 0.584 nan 8.250 nan 0.000 0.436 268 F N 1.831 121.435 119.950 -0.577 0.000 2.522 268 F HA 0.603 5.129 4.527 -0.002 0.000 0.324 268 F C -1.363 173.778 175.800 -1.097 0.000 1.077 268 F CA -0.513 57.108 58.000 -0.630 0.000 0.944 268 F CB 0.942 39.721 39.000 -0.368 0.000 1.175 268 F HN 0.385 nan 8.300 nan 0.000 0.468 269 F N 3.269 122.549 119.950 -1.116 0.000 2.613 269 F HA 0.684 5.210 4.527 -0.002 0.000 0.310 269 F C -1.145 174.028 175.800 -1.044 0.000 1.085 269 F CA -1.156 56.288 58.000 -0.926 0.000 0.945 269 F CB 2.057 40.377 39.000 -1.134 0.000 1.298 269 F HN 0.109 nan 8.300 nan 0.000 0.455 270 V N 2.819 122.512 119.914 -0.368 0.000 2.531 270 V HA 0.700 4.819 4.120 -0.002 0.000 0.301 270 V C -0.762 175.342 176.094 0.017 0.000 1.034 270 V CA -0.787 61.336 62.300 -0.295 0.000 0.865 270 V CB 1.778 33.195 31.823 -0.677 0.000 0.995 270 V HN 0.570 nan 8.190 nan 0.000 0.424 271 V N 2.762 122.763 119.914 0.146 0.000 2.919 271 V HA 0.586 4.705 4.120 -0.002 0.000 0.316 271 V C -0.312 176.022 176.094 0.401 0.000 1.077 271 V CA -0.845 61.605 62.300 0.249 0.000 0.977 271 V CB 2.283 34.224 31.823 0.196 0.000 1.039 271 V HN 0.842 nan 8.190 nan 0.000 0.441 272 N N 1.053 119.967 118.700 0.357 0.000 2.511 272 N HA 0.245 4.984 4.740 -0.002 0.000 0.249 272 N C 0.671 176.250 175.510 0.114 0.000 0.971 272 N CA -0.185 53.060 53.050 0.326 0.000 0.938 272 N CB 1.815 40.508 38.487 0.344 0.000 1.131 272 N HN 0.722 nan 8.380 nan 0.000 0.505 273 T N 0.937 115.536 114.554 0.075 0.000 2.995 273 T HA -0.050 4.299 4.350 -0.002 0.000 0.269 273 T C 0.556 175.228 174.700 -0.047 0.000 1.091 273 T CA 0.931 63.051 62.100 0.034 0.000 1.128 273 T CB 0.192 69.166 68.868 0.177 0.000 0.891 273 T HN 0.480 nan 8.240 nan 0.000 0.492 274 D N 1.444 121.808 120.400 -0.061 0.000 2.323 274 D HA 0.007 4.646 4.640 -0.002 0.000 0.209 274 D C 2.134 178.409 176.300 -0.041 0.000 0.973 274 D CA 0.677 54.636 54.000 -0.069 0.000 0.874 274 D CB -0.195 40.546 40.800 -0.097 0.000 0.930 274 D HN 0.541 nan 8.370 nan 0.000 0.521 275 S N -0.199 115.491 115.700 -0.016 0.000 2.556 275 S HA 0.101 4.569 4.470 -0.002 0.000 0.216 275 S C 0.942 175.551 174.600 0.016 0.000 0.970 275 S CA -0.435 57.779 58.200 0.023 0.000 0.912 275 S CB -0.221 63.023 63.200 0.073 0.000 0.790 275 S HN 0.076 nan 8.310 nan 0.000 0.504 276 L N 3.070 124.260 121.223 -0.056 0.000 2.513 276 L HA 0.216 4.555 4.340 -0.002 0.000 0.272 276 L C 0.631 177.514 176.870 0.022 0.000 1.187 276 L CA -0.078 54.707 54.840 -0.091 0.000 0.895 276 L CB 0.653 42.462 42.059 -0.416 0.000 1.147 276 L HN 0.328 nan 8.230 nan 0.000 0.483 277 S N 1.269 117.073 115.700 0.173 0.000 2.549 277 S HA 0.304 4.773 4.470 -0.002 0.000 0.297 277 S C 0.788 175.620 174.600 0.387 0.000 1.115 277 S CA -0.205 58.141 58.200 0.244 0.000 1.059 277 S CB 1.833 65.125 63.200 0.152 0.000 1.046 277 S HN 0.688 nan 8.310 nan 0.000 0.506 278 S N 3.095 118.987 115.700 0.320 0.000 2.503 278 S HA 0.050 4.519 4.470 -0.002 0.000 0.215 278 S C 1.412 176.057 174.600 0.074 0.000 1.003 278 S CA 0.403 58.676 58.200 0.122 0.000 0.910 278 S CB -0.247 62.910 63.200 -0.072 0.000 0.790 278 S HN 0.535 nan 8.310 nan 0.000 0.514 279 V N 2.032 122.000 119.914 0.090 0.000 2.871 279 V HA 0.088 4.207 4.120 -0.002 0.000 0.256 279 V C 0.897 177.032 176.094 0.068 0.000 1.082 279 V CA 1.334 63.673 62.300 0.065 0.000 1.105 279 V CB -0.731 31.126 31.823 0.057 0.000 0.713 279 V HN 0.595 nan 8.190 nan 0.000 0.473 280 T N -0.336 114.275 114.554 0.095 0.000 2.908 280 T HA 0.389 4.738 4.350 -0.002 0.000 0.290 280 T C -0.253 174.517 174.700 0.117 0.000 1.034 280 T CA -0.594 61.556 62.100 0.085 0.000 1.010 280 T CB 1.667 70.584 68.868 0.081 0.000 1.068 280 T HN 0.036 nan 8.240 nan 0.000 0.481 281 N N 0.878 119.629 118.700 0.085 0.000 2.399 281 N HA 0.531 5.270 4.740 -0.002 0.000 0.250 281 N C -0.176 175.418 175.510 0.139 0.000 1.272 281 N CA -0.304 52.822 53.050 0.127 0.000 0.928 281 N CB 0.493 38.997 38.487 0.029 0.000 1.158 281 N HN 0.835 nan 8.380 nan 0.000 0.463 282 A N 0.001 122.926 122.820 0.174 0.000 2.304 282 A HA 0.475 4.794 4.320 -0.002 0.000 0.301 282 A C -0.256 177.398 177.584 0.117 0.000 1.132 282 A CA -0.372 51.751 52.037 0.144 0.000 0.819 282 A CB 0.281 19.363 19.000 0.137 0.000 1.094 282 A HN 0.523 nan 8.150 nan 0.000 0.492 283 T N 2.739 117.364 114.554 0.117 0.000 2.853 283 T HA 0.403 4.752 4.350 -0.002 0.000 0.317 283 T C 0.314 175.095 174.700 0.136 0.000 1.059 283 T CA -0.216 61.953 62.100 0.115 0.000 0.954 283 T CB 0.114 69.055 68.868 0.121 0.000 0.994 283 T HN 0.706 nan 8.240 nan 0.000 0.479 284 S N 3.669 119.431 115.700 0.104 0.000 2.585 284 S HA 0.418 4.887 4.470 -0.002 0.000 0.273 284 S C 0.050 174.763 174.600 0.188 0.000 1.339 284 S CA -0.875 57.392 58.200 0.112 0.000 1.028 284 S CB 0.625 63.788 63.200 -0.062 0.000 0.906 284 S HN 0.481 nan 8.310 nan 0.000 0.528 285 I N 1.799 122.506 120.570 0.229 0.000 2.410 285 I HA 0.263 4.432 4.170 -0.002 0.000 0.286 285 I C 0.202 176.452 176.117 0.221 0.000 1.009 285 I CA -0.358 61.094 61.300 0.253 0.000 1.111 285 I CB 1.397 39.592 38.000 0.325 0.000 1.262 285 I HN 0.801 nan 8.210 nan 0.000 0.443 286 Q N 6.523 126.457 119.800 0.222 0.000 2.286 286 Q HA 0.324 4.663 4.340 -0.002 0.000 0.267 286 Q C -0.814 175.136 176.000 -0.083 0.000 1.028 286 Q CA -0.032 55.733 55.803 -0.063 0.000 0.901 286 Q CB 0.755 29.465 28.738 -0.046 0.000 1.183 286 Q HN 0.518 nan 8.270 nan 0.000 0.392 287 I N 4.176 124.657 120.570 -0.149 0.000 2.428 287 I HA 0.217 4.386 4.170 -0.002 0.000 0.289 287 I C 0.583 176.626 176.117 -0.123 0.000 1.019 287 I CA -0.504 60.747 61.300 -0.081 0.000 1.351 287 I CB 1.313 39.269 38.000 -0.075 0.000 1.412 287 I HN 0.713 nan 8.210 nan 0.000 0.513 288 T N 2.426 116.900 114.554 -0.133 0.000 2.948 288 T HA 0.780 5.129 4.350 -0.002 0.000 0.285 288 T C -0.152 174.340 174.700 -0.346 0.000 1.019 288 T CA -0.898 61.080 62.100 -0.203 0.000 1.013 288 T CB 1.863 70.629 68.868 -0.171 0.000 1.117 288 T HN 0.634 nan 8.240 nan 0.000 0.533 289 A N 1.590 124.053 122.820 -0.594 0.000 2.279 289 A HA 0.729 5.048 4.320 -0.002 0.000 0.303 289 A C -2.381 174.780 177.584 -0.706 0.000 1.108 289 A CA -2.051 49.327 52.037 -1.099 0.000 0.830 289 A CB -0.533 17.405 19.000 -1.769 0.000 1.106 289 A HN 0.759 nan 8.150 nan 0.000 0.493 290 P HA -0.017 nan 4.420 nan 0.000 0.261 290 P C 0.987 178.082 177.300 -0.341 0.000 1.165 290 P CA 1.020 63.892 63.100 -0.381 0.000 0.759 290 P CB 0.418 31.935 31.700 -0.305 0.000 0.772 291 A N 4.485 127.167 122.820 -0.229 0.000 1.896 291 A HA -0.281 4.038 4.320 -0.002 0.000 0.220 291 A C 2.189 179.666 177.584 -0.178 0.000 1.206 291 A CA 2.791 54.718 52.037 -0.184 0.000 0.647 291 A CB -1.741 17.184 19.000 -0.126 0.000 0.828 291 A HN 0.645 nan 8.150 nan 0.000 0.455 292 S N -1.712 113.906 115.700 -0.137 0.000 2.584 292 S HA -0.041 4.428 4.470 -0.002 0.000 0.240 292 S C 1.541 176.062 174.600 -0.132 0.000 0.975 292 S CA 1.431 59.567 58.200 -0.107 0.000 0.949 292 S CB -0.317 62.873 63.200 -0.018 0.000 0.761 292 S HN 0.400 nan 8.310 nan 0.000 0.536 293 M N 0.088 119.540 119.600 -0.247 0.000 2.556 293 M HA 0.324 4.803 4.480 -0.002 0.000 0.264 293 M C 1.402 177.449 176.300 -0.421 0.000 1.163 293 M CA 0.498 55.576 55.300 -0.370 0.000 1.186 293 M CB -1.170 31.037 32.600 -0.655 0.000 1.321 293 M HN 0.323 nan 8.290 nan 0.000 0.485 294 L N 0.890 121.876 121.223 -0.394 0.000 2.447 294 L HA -0.110 4.229 4.340 -0.002 0.000 0.225 294 L C 2.178 178.997 176.870 -0.085 0.000 1.148 294 L CA 1.203 55.915 54.840 -0.214 0.000 0.808 294 L CB -1.402 40.544 42.059 -0.187 0.000 0.928 294 L HN 0.245 nan 8.230 nan 0.000 0.448 295 I N -1.123 119.388 120.570 -0.098 0.000 2.185 295 I HA -0.249 3.920 4.170 -0.002 0.000 0.246 295 I C 1.471 177.570 176.117 -0.029 0.000 1.088 295 I CA 1.480 62.739 61.300 -0.067 0.000 1.347 295 I CB -0.410 37.537 38.000 -0.089 0.000 1.041 295 I HN 0.421 nan 8.210 nan 0.000 0.415 296 G N -1.216 107.587 108.800 0.005 0.000 2.846 296 G HA2 0.257 4.216 3.960 -0.002 0.000 0.299 296 G HA3 0.257 4.216 3.960 -0.002 0.000 0.299 296 G C -1.626 173.329 174.900 0.091 0.000 1.242 296 G CA -0.515 44.599 45.100 0.023 0.000 0.800 296 G HN -0.087 nan 8.290 nan 0.000 0.538 297 D N 0.713 121.117 120.400 0.007 0.000 2.362 297 D HA 0.524 5.162 4.640 -0.002 0.000 0.242 297 D C 0.151 176.384 176.300 -0.112 0.000 1.132 297 D CA 0.738 54.680 54.000 -0.097 0.000 0.907 297 D CB 1.098 41.806 40.800 -0.153 0.000 1.195 297 D HN 0.661 nan 8.370 nan 0.000 0.429 298 H N -2.216 116.698 119.070 -0.260 0.000 2.932 298 H HA 0.554 5.108 4.556 -0.002 0.000 0.307 298 H C -1.707 173.477 175.328 -0.241 0.000 1.391 298 H CA -0.990 54.894 56.048 -0.274 0.000 1.130 298 H CB 0.391 30.143 29.762 -0.017 0.000 1.836 298 H HN 0.253 nan 8.280 nan 0.000 0.522 299 Y N 0.009 120.544 120.300 0.392 0.000 2.499 299 Y HA 0.346 4.894 4.550 -0.002 0.000 0.347 299 Y C -0.445 175.722 175.900 0.445 0.000 0.987 299 Y CA -1.280 57.056 58.100 0.393 0.000 1.044 299 Y CB 2.005 40.550 38.460 0.143 0.000 1.245 299 Y HN 0.651 nan 8.280 nan 0.000 0.461 300 L N 3.893 125.407 121.223 0.484 0.000 2.325 300 L HA 0.169 4.508 4.340 -0.002 0.000 0.284 300 L C 0.584 177.433 176.870 -0.034 0.000 1.089 300 L CA -0.184 54.537 54.840 -0.198 0.000 0.836 300 L CB 0.096 41.947 42.059 -0.346 0.000 1.184 300 L HN 1.139 nan 8.230 nan 0.000 0.444 301 C N 1.453 120.640 119.300 -0.188 0.000 2.609 301 C HA 0.305 4.764 4.460 -0.002 0.000 0.305 301 C C 0.634 175.486 174.990 -0.230 0.000 1.319 301 C CA -0.351 58.498 59.018 -0.280 0.000 1.793 301 C CB -0.116 27.526 27.740 -0.163 0.000 2.260 301 C HN 0.775 nan 8.230 nan 0.000 0.535 302 D N 0.729 121.025 120.400 -0.173 0.000 2.787 302 D HA 0.477 5.116 4.640 -0.002 0.000 0.246 302 D C -1.537 174.597 176.300 -0.277 0.000 1.150 302 D CA 0.065 54.011 54.000 -0.090 0.000 0.864 302 D CB 2.676 43.405 40.800 -0.119 0.000 1.481 302 D HN 0.125 nan 8.370 nan 0.000 0.509 303 V N 3.557 123.303 119.914 -0.280 0.000 2.349 303 V HA 0.345 4.464 4.120 -0.002 0.000 0.284 303 V C -0.150 175.670 176.094 -0.457 0.000 1.014 303 V CA -0.446 61.427 62.300 -0.712 0.000 0.826 303 V CB 1.541 32.389 31.823 -1.625 0.000 1.009 303 V HN 0.562 nan 8.190 nan 0.000 0.431 304 T N 3.891 118.236 114.554 -0.347 0.000 2.833 304 T HA 0.371 4.720 4.350 -0.002 0.000 0.297 304 T C -0.381 174.238 174.700 -0.136 0.000 1.015 304 T CA -0.396 61.643 62.100 -0.102 0.000 0.963 304 T CB 0.555 69.447 68.868 0.041 0.000 0.955 304 T HN 0.528 nan 8.240 nan 0.000 0.449 305 W N 1.697 122.956 121.300 -0.068 0.000 2.148 305 W HA 0.420 5.078 4.660 -0.002 0.000 0.347 305 W C 1.139 177.539 176.519 -0.198 0.000 1.288 305 W CA -0.143 57.147 57.345 -0.091 0.000 1.252 305 W CB 0.475 29.962 29.460 0.045 0.000 1.156 305 W HN 0.754 nan 8.180 nan 0.000 0.580 306 A N 0.634 123.432 122.820 -0.037 0.000 2.066 306 A HA 0.268 4.587 4.320 -0.002 0.000 0.198 306 A C 0.586 178.132 177.584 -0.063 0.000 1.405 306 A CA 1.149 52.907 52.037 -0.464 0.000 0.973 306 A CB -0.166 18.068 19.000 -1.277 0.000 1.026 306 A HN 0.519 nan 8.150 nan 0.000 0.474 307 T N -5.083 109.545 114.554 0.124 0.000 2.618 307 T HA 0.319 4.668 4.350 -0.002 0.000 0.293 307 T C -0.166 174.668 174.700 0.223 0.000 1.093 307 T CA -0.329 61.869 62.100 0.163 0.000 1.061 307 T CB 0.543 69.497 68.868 0.144 0.000 1.498 307 T HN -0.137 nan 8.240 nan 0.000 0.494 308 Q N 0.310 120.216 119.800 0.177 0.000 2.515 308 Q HA 0.155 4.494 4.340 -0.002 0.000 0.212 308 Q C 0.581 176.793 176.000 0.352 0.000 0.970 308 Q CA 1.031 56.929 55.803 0.159 0.000 0.941 308 Q CB -0.016 28.778 28.738 0.095 0.000 0.998 308 Q HN 0.802 nan 8.270 nan 0.000 0.518 309 E N -0.661 119.816 120.200 0.461 0.000 2.671 309 E HA 0.124 4.473 4.350 -0.002 0.000 0.204 309 E C -0.226 176.730 176.600 0.594 0.000 0.940 309 E CA -0.105 56.636 56.400 0.568 0.000 1.328 309 E CB 1.120 31.033 29.700 0.355 0.000 1.214 309 E HN -0.030 nan 8.360 nan 0.000 0.624 310 R N 1.836 122.655 120.500 0.532 0.000 2.513 310 R HA 0.527 4.865 4.340 -0.002 0.000 0.301 310 R C -1.274 175.118 176.300 0.155 0.000 0.968 310 R CA -0.353 55.940 56.100 0.323 0.000 0.872 310 R CB 0.956 31.323 30.300 0.113 0.000 1.177 310 R HN -0.064 nan 8.270 nan 0.000 0.444 311 I N 1.546 122.044 120.570 -0.120 0.000 2.509 311 I HA 0.354 4.522 4.170 -0.002 0.000 0.293 311 I C -0.285 175.549 176.117 -0.470 0.000 1.020 311 I CA -0.952 60.002 61.300 -0.575 0.000 1.088 311 I CB 2.191 39.485 38.000 -1.176 0.000 1.267 311 I HN 0.425 nan 8.210 nan 0.000 0.430 312 S N 6.709 122.119 115.700 -0.484 0.000 2.438 312 S HA 0.692 5.161 4.470 -0.002 0.000 0.316 312 S C -0.764 173.543 174.600 -0.488 0.000 1.084 312 S CA -0.536 57.458 58.200 -0.342 0.000 1.107 312 S CB 0.251 63.388 63.200 -0.106 0.000 0.981 312 S HN 0.487 nan 8.310 nan 0.000 0.466 313 L N 4.575 125.508 121.223 -0.482 0.000 2.329 313 L HA 0.579 4.918 4.340 -0.002 0.000 0.279 313 L C 0.177 176.781 176.870 -0.442 0.000 1.014 313 L CA -0.684 53.781 54.840 -0.625 0.000 0.814 313 L CB 1.832 43.467 42.059 -0.706 0.000 1.257 313 L HN 0.543 nan 8.230 nan 0.000 0.424 314 Q N 1.300 120.782 119.800 -0.530 0.000 2.297 314 Q HA 0.533 4.872 4.340 -0.002 0.000 0.268 314 Q C -1.802 173.914 176.000 -0.473 0.000 1.045 314 Q CA -0.626 54.973 55.803 -0.341 0.000 0.861 314 Q CB 2.640 31.248 28.738 -0.217 0.000 1.344 314 Q HN 0.446 nan 8.270 nan 0.000 0.452 315 W N 1.670 122.935 121.300 -0.060 0.000 3.129 315 W HA 0.533 5.192 4.660 -0.002 0.000 0.333 315 W C -1.256 175.296 176.519 0.053 0.000 1.141 315 W CA -0.368 56.986 57.345 0.015 0.000 1.224 315 W CB 1.234 30.679 29.460 -0.024 0.000 1.393 315 W HN 0.285 nan 8.180 nan 0.000 0.499 316 L N 3.724 125.166 121.223 0.366 0.000 2.356 316 L HA 0.554 4.893 4.340 -0.002 0.000 0.277 316 L C 0.369 177.419 176.870 0.300 0.000 0.996 316 L CA -1.098 53.921 54.840 0.298 0.000 0.822 316 L CB 1.301 43.537 42.059 0.294 0.000 1.256 316 L HN 0.473 nan 8.230 nan 0.000 0.413 317 R N 1.987 122.628 120.500 0.235 0.000 2.623 317 R HA -0.004 4.335 4.340 -0.002 0.000 0.271 317 R C 1.034 177.373 176.300 0.065 0.000 1.043 317 R CA -0.021 56.166 56.100 0.145 0.000 1.083 317 R CB 0.888 31.273 30.300 0.142 0.000 0.974 317 R HN 0.560 nan 8.270 nan 0.000 0.436 318 R N 2.509 122.953 120.500 -0.094 0.000 2.113 318 R HA -0.168 4.171 4.340 -0.002 0.000 0.244 318 R C 0.149 176.482 176.300 0.054 0.000 1.142 318 R CA 1.634 57.654 56.100 -0.133 0.000 0.953 318 R CB -0.291 29.914 30.300 -0.158 0.000 0.860 318 R HN 0.490 nan 8.270 nan 0.000 0.438 319 I N 2.223 122.817 120.570 0.039 0.000 2.421 319 I HA -0.007 4.162 4.170 -0.002 0.000 0.291 319 I C 0.183 176.352 176.117 0.087 0.000 1.089 319 I CA 0.656 61.987 61.300 0.053 0.000 1.354 319 I CB 1.256 39.275 38.000 0.032 0.000 1.413 319 I HN 0.237 nan 8.210 nan 0.000 0.513 320 Q N 6.142 125.993 119.800 0.085 0.000 3.170 320 Q HA 0.121 4.460 4.340 -0.002 0.000 0.346 320 Q C 0.052 176.128 176.000 0.127 0.000 1.333 320 Q CA -0.028 55.843 55.803 0.112 0.000 0.958 320 Q CB -0.292 28.479 28.738 0.055 0.000 1.600 320 Q HN 0.675 nan 8.270 nan 0.000 0.482 321 N N -0.607 118.174 118.700 0.134 0.000 2.240 321 N HA 0.007 4.746 4.740 -0.002 0.000 0.240 321 N C -1.197 174.428 175.510 0.192 0.000 1.277 321 N CA -0.283 52.841 53.050 0.124 0.000 0.873 321 N CB 0.291 38.827 38.487 0.081 0.000 1.222 321 N HN 0.214 nan 8.380 nan 0.000 0.507 322 Y N 1.345 121.670 120.300 0.041 0.000 2.307 322 Y HA 0.484 5.033 4.550 -0.002 0.000 0.323 322 Y C -1.105 174.829 175.900 0.056 0.000 1.100 322 Y CA -0.759 57.363 58.100 0.036 0.000 1.140 322 Y CB 1.311 39.784 38.460 0.021 0.000 1.159 322 Y HN 0.160 nan 8.280 nan 0.000 0.436 323 S N 3.650 119.262 115.700 -0.147 0.000 2.568 323 S HA 0.914 5.383 4.470 -0.002 0.000 0.302 323 S C -1.453 173.041 174.600 -0.176 0.000 1.082 323 S CA -0.842 57.324 58.200 -0.057 0.000 1.009 323 S CB 2.308 65.492 63.200 -0.028 0.000 1.069 323 S HN 0.355 nan 8.310 nan 0.000 0.500 324 V N 2.892 122.793 119.914 -0.021 0.000 2.525 324 V HA 0.437 4.556 4.120 -0.002 0.000 0.299 324 V C -0.488 175.640 176.094 0.057 0.000 1.034 324 V CA -0.588 61.697 62.300 -0.025 0.000 0.863 324 V CB 1.742 33.564 31.823 -0.001 0.000 0.999 324 V HN 1.042 nan 8.190 nan 0.000 0.423 325 M N 3.631 123.232 119.600 0.001 0.000 2.216 325 M HA 0.493 4.972 4.480 -0.002 0.000 0.356 325 M C -0.874 175.441 176.300 0.025 0.000 1.205 325 M CA 0.147 55.434 55.300 -0.022 0.000 1.122 325 M CB 0.912 33.441 32.600 -0.118 0.000 1.571 325 M HN 0.706 nan 8.290 nan 0.000 0.464 326 D N 3.544 123.949 120.400 0.007 0.000 2.457 326 D HA 0.553 5.191 4.640 -0.002 0.000 0.240 326 D C -1.269 175.007 176.300 -0.040 0.000 1.041 326 D CA -0.172 53.827 54.000 -0.003 0.000 0.861 326 D CB 1.740 42.544 40.800 0.006 0.000 1.394 326 D HN 0.508 nan 8.370 nan 0.000 0.473 327 I N 2.321 122.890 120.570 -0.003 0.000 2.437 327 I HA 0.326 4.495 4.170 -0.002 0.000 0.279 327 I C -0.873 175.249 176.117 0.010 0.000 1.028 327 I CA -0.642 60.660 61.300 0.003 0.000 1.142 327 I CB 0.915 38.975 38.000 0.099 0.000 1.266 327 I HN 0.248 nan 8.210 nan 0.000 0.461 328 c N 3.921 122.510 118.600 -0.018 0.000 2.303 328 c HA 0.486 5.055 4.570 -0.002 0.000 0.326 328 c C -0.033 174.224 174.090 0.278 0.000 1.285 328 c CA -0.833 55.551 56.329 0.092 0.000 1.675 328 c CB 0.672 43.208 42.510 0.044 0.000 2.289 328 c HN 0.608 nan 8.230 nan 0.000 0.512 329 D N 0.699 121.253 120.400 0.255 0.000 2.185 329 D HA 0.228 4.867 4.640 -0.002 0.000 0.247 329 D C -0.572 175.714 176.300 -0.024 0.000 1.027 329 D CA -0.180 53.940 54.000 0.199 0.000 0.861 329 D CB 1.760 42.607 40.800 0.079 0.000 1.202 329 D HN 0.580 nan 8.370 nan 0.000 0.453 330 Y N 1.274 121.203 120.300 -0.619 0.000 2.385 330 Y HA 0.098 4.647 4.550 -0.002 0.000 0.346 330 Y C 0.131 175.758 175.900 -0.456 0.000 1.270 330 Y CA 0.145 57.580 58.100 -1.108 0.000 1.472 330 Y CB 0.679 38.491 38.460 -1.079 0.000 1.354 330 Y HN 0.192 nan 8.280 nan 0.000 0.611 331 D N 3.683 123.408 120.400 -1.125 0.000 2.363 331 D HA 0.075 4.714 4.640 -0.002 0.000 0.258 331 D C 0.431 176.161 176.300 -0.950 0.000 1.259 331 D CA -0.207 53.361 54.000 -0.720 0.000 0.921 331 D CB 0.222 40.763 40.800 -0.433 0.000 1.201 331 D HN 0.848 nan 8.370 nan 0.000 0.524 332 E N 1.163 120.893 120.200 -0.782 0.000 2.273 332 E HA -0.213 4.136 4.350 -0.002 0.000 0.198 332 E C 1.276 177.716 176.600 -0.267 0.000 1.002 332 E CA 1.399 57.492 56.400 -0.511 0.000 0.828 332 E CB 0.472 30.098 29.700 -0.125 0.000 0.747 332 E HN 0.483 nan 8.360 nan 0.000 0.491 333 S N -0.367 115.189 115.700 -0.240 0.000 2.371 333 S HA -0.087 4.382 4.470 -0.002 0.000 0.221 333 S C 2.047 176.577 174.600 -0.116 0.000 1.036 333 S CA 0.989 59.111 58.200 -0.131 0.000 0.965 333 S CB -0.041 63.098 63.200 -0.103 0.000 0.845 333 S HN 0.230 nan 8.310 nan 0.000 0.475 334 S N 0.022 115.623 115.700 -0.165 0.000 2.556 334 S HA 0.462 4.931 4.470 -0.002 0.000 0.216 334 S C 1.636 176.188 174.600 -0.080 0.000 0.970 334 S CA 0.501 58.639 58.200 -0.104 0.000 0.912 334 S CB -0.435 62.706 63.200 -0.098 0.000 0.790 334 S HN 1.463 nan 8.310 nan 0.000 0.504 335 G N 1.709 110.429 108.800 -0.133 0.000 2.205 335 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.269 335 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.269 335 G C 0.402 175.352 174.900 0.083 0.000 0.977 335 G CA 0.457 45.586 45.100 0.048 0.000 0.652 335 G HN 0.496 nan 8.290 nan 0.000 0.539 336 R N -1.299 119.138 120.500 -0.104 0.000 2.574 336 R HA 0.593 4.932 4.340 -0.002 0.000 0.266 336 R C -0.227 175.979 176.300 -0.157 0.000 1.157 336 R CA -0.475 55.611 56.100 -0.024 0.000 1.187 336 R CB 0.234 30.514 30.300 -0.033 0.000 1.179 336 R HN 0.266 nan 8.270 nan 0.000 0.600 337 W N -0.187 121.143 121.300 0.051 0.000 2.736 337 W HA 0.387 5.046 4.660 -0.002 0.000 0.335 337 W C -0.324 176.185 176.519 -0.016 0.000 1.059 337 W CA -0.472 56.889 57.345 0.027 0.000 1.226 337 W CB 1.320 30.774 29.460 -0.009 0.000 1.416 337 W HN 0.250 nan 8.180 nan 0.000 0.505 338 N N 1.595 120.395 118.700 0.167 0.000 2.295 338 N HA 0.465 5.204 4.740 -0.002 0.000 0.293 338 N C -1.756 173.796 175.510 0.071 0.000 1.040 338 N CA -0.513 52.581 53.050 0.074 0.000 0.840 338 N CB 1.723 40.216 38.487 0.011 0.000 1.468 338 N HN 0.228 nan 8.380 nan 0.000 0.478 339 c N 2.452 121.069 118.600 0.029 0.000 2.291 339 c HA 0.446 5.015 4.570 -0.002 0.000 0.322 339 c C -0.042 174.040 174.090 -0.013 0.000 1.205 339 c CA -0.852 55.479 56.329 0.004 0.000 1.495 339 c CB -0.920 41.574 42.510 -0.027 0.000 2.127 339 c HN 0.484 nan 8.230 nan 0.000 0.452 340 L N 3.652 124.872 121.223 -0.005 0.000 2.319 340 L HA 0.182 4.521 4.340 -0.002 0.000 0.280 340 L C 1.503 178.355 176.870 -0.030 0.000 1.099 340 L CA 0.409 55.240 54.840 -0.016 0.000 0.828 340 L CB 0.914 42.968 42.059 -0.007 0.000 1.150 340 L HN 0.671 nan 8.230 nan 0.000 0.442 341 V N 2.079 121.967 119.914 -0.042 0.000 2.546 341 V HA -0.328 3.791 4.120 -0.002 0.000 0.254 341 V C 2.251 178.303 176.094 -0.070 0.000 1.076 341 V CA 1.744 64.010 62.300 -0.056 0.000 1.087 341 V CB -1.569 30.223 31.823 -0.053 0.000 0.674 341 V HN 0.934 nan 8.190 nan 0.000 0.470 342 A N 1.682 124.469 122.820 -0.055 0.000 1.978 342 A HA -0.184 4.134 4.320 -0.002 0.000 0.220 342 A C 2.329 179.855 177.584 -0.097 0.000 1.170 342 A CA 1.888 53.887 52.037 -0.063 0.000 0.636 342 A CB -0.364 18.615 19.000 -0.035 0.000 0.810 342 A HN 0.696 nan 8.150 nan 0.000 0.448 343 R N -0.236 120.221 120.500 -0.072 0.000 2.362 343 R HA 0.165 4.503 4.340 -0.002 0.000 0.227 343 R C -0.155 176.067 176.300 -0.131 0.000 0.905 343 R CA -0.185 55.877 56.100 -0.063 0.000 1.067 343 R CB -0.413 29.940 30.300 0.088 0.000 1.078 343 R HN 0.557 nan 8.270 nan 0.000 0.516 344 Q N 1.736 121.456 119.800 -0.133 0.000 2.304 344 Q HA 0.002 4.341 4.340 -0.002 0.000 0.301 344 Q C -0.862 174.980 176.000 -0.262 0.000 1.063 344 Q CA 1.016 56.752 55.803 -0.112 0.000 0.947 344 Q CB 0.408 29.096 28.738 -0.085 0.000 1.201 344 Q HN 0.302 nan 8.270 nan 0.000 0.389 345 H N 0.662 119.722 119.070 -0.017 0.000 2.797 345 H HA 0.590 5.145 4.556 -0.002 0.000 0.372 345 H C -0.806 174.478 175.328 -0.073 0.000 1.168 345 H CA -0.640 55.402 56.048 -0.010 0.000 1.163 345 H CB 1.429 31.203 29.762 0.019 0.000 1.778 345 H HN 0.433 nan 8.280 nan 0.000 0.551 346 I N 1.411 122.008 120.570 0.045 0.000 2.545 346 I HA 0.287 4.456 4.170 -0.002 0.000 0.292 346 I C -0.711 175.346 176.117 -0.100 0.000 1.040 346 I CA -0.541 60.678 61.300 -0.135 0.000 1.068 346 I CB 2.065 39.938 38.000 -0.212 0.000 1.251 346 I HN 0.484 nan 8.210 nan 0.000 0.424 347 E N 7.308 127.402 120.200 -0.177 0.000 2.222 347 E HA 0.737 5.086 4.350 -0.002 0.000 0.267 347 E C -1.298 175.204 176.600 -0.163 0.000 0.884 347 E CA -0.940 55.398 56.400 -0.104 0.000 0.764 347 E CB 2.636 32.303 29.700 -0.054 0.000 1.169 347 E HN 0.493 nan 8.360 nan 0.000 0.413 348 M N -0.123 119.432 119.600 -0.075 0.000 2.255 348 M HA 0.337 4.816 4.480 -0.002 0.000 0.275 348 M C -0.679 175.626 176.300 0.009 0.000 1.050 348 M CA -0.782 54.508 55.300 -0.015 0.000 0.978 348 M CB 1.960 34.599 32.600 0.066 0.000 1.761 348 M HN 0.208 nan 8.290 nan 0.000 0.479 349 S N 0.804 116.503 115.700 -0.003 0.000 2.548 349 S HA 0.459 4.928 4.470 -0.002 0.000 0.277 349 S C 0.415 174.992 174.600 -0.038 0.000 1.315 349 S CA -0.067 58.102 58.200 -0.051 0.000 1.050 349 S CB 0.896 64.016 63.200 -0.133 0.000 0.918 349 S HN 0.782 nan 8.310 nan 0.000 0.497 350 T N 2.637 117.161 114.554 -0.051 0.000 2.990 350 T HA 0.070 4.419 4.350 -0.002 0.000 0.249 350 T C 1.626 176.288 174.700 -0.064 0.000 1.039 350 T CA 0.760 62.839 62.100 -0.034 0.000 1.036 350 T CB 0.065 68.924 68.868 -0.015 0.000 0.994 350 T HN 0.827 nan 8.240 nan 0.000 0.489 351 T N -1.407 113.075 114.554 -0.120 0.000 3.001 351 T HA 0.564 4.912 4.350 -0.002 0.000 0.251 351 T C 1.156 175.656 174.700 -0.334 0.000 1.040 351 T CA 0.412 62.428 62.100 -0.140 0.000 0.985 351 T CB 0.752 69.585 68.868 -0.058 0.000 1.011 351 T HN 0.388 nan 8.240 nan 0.000 0.509 352 G N 0.721 109.189 108.800 -0.553 0.000 2.929 352 G HA2 0.477 4.436 3.960 -0.002 0.000 0.123 352 G HA3 0.477 4.436 3.960 -0.002 0.000 0.123 352 G C -1.799 172.894 174.900 -0.345 0.000 1.212 352 G CA -0.435 44.209 45.100 -0.759 0.000 1.238 352 G HN 0.518 nan 8.290 nan 0.000 0.617 353 W N 0.102 121.121 121.300 -0.468 0.000 2.762 353 W HA 0.802 5.461 4.660 -0.002 0.000 0.355 353 W C -0.542 175.926 176.519 -0.085 0.000 1.124 353 W CA -1.425 55.798 57.345 -0.202 0.000 1.141 353 W CB 1.172 30.496 29.460 -0.226 0.000 1.432 353 W HN 0.300 nan 8.180 nan 0.000 0.586 354 V N 3.545 123.516 119.914 0.095 0.000 2.530 354 V HA 0.629 4.748 4.120 -0.002 0.000 0.282 354 V C 0.931 177.061 176.094 0.060 0.000 1.048 354 V CA 0.841 63.154 62.300 0.022 0.000 0.997 354 V CB -0.073 31.774 31.823 0.041 0.000 0.987 354 V HN 1.349 nan 8.190 nan 0.000 0.477 355 G N 5.164 113.948 108.800 -0.027 0.000 2.782 355 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.228 355 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.228 355 G C 0.396 175.273 174.900 -0.038 0.000 1.372 355 G CA 0.309 45.410 45.100 0.001 0.000 0.862 355 G HN 0.617 nan 8.290 nan 0.000 0.547 356 R N -1.207 119.280 120.500 -0.021 0.000 2.055 356 R HA 0.208 4.547 4.340 -0.002 0.000 0.226 356 R C 2.097 178.197 176.300 -0.333 0.000 1.135 356 R CA 2.057 58.041 56.100 -0.192 0.000 0.959 356 R CB -0.104 30.109 30.300 -0.146 0.000 0.854 356 R HN 0.467 nan 8.270 nan 0.000 0.431 357 F N -0.584 119.503 119.950 0.228 0.000 2.789 357 F HA 0.274 4.800 4.527 -0.002 0.000 0.320 357 F C 0.468 176.306 175.800 0.064 0.000 1.079 357 F CA -0.420 57.672 58.000 0.152 0.000 1.205 357 F CB 0.683 39.758 39.000 0.124 0.000 1.046 357 F HN -0.126 nan 8.300 nan 0.000 0.586 358 R N -1.046 119.582 120.500 0.213 0.000 2.712 358 R HA 0.411 4.750 4.340 -0.002 0.000 0.272 358 R C -3.247 173.106 176.300 0.088 0.000 1.032 358 R CA -2.072 54.093 56.100 0.107 0.000 0.874 358 R CB -0.009 30.319 30.300 0.046 0.000 1.256 358 R HN -0.395 nan 8.270 nan 0.000 0.468 359 P HA -0.141 nan 4.420 nan 0.000 0.262 359 P C -0.044 177.269 177.300 0.020 0.000 1.151 359 P CA 0.697 63.804 63.100 0.012 0.000 0.757 359 P CB 0.346 32.030 31.700 -0.026 0.000 0.754 360 S N 1.783 117.498 115.700 0.026 0.000 2.580 360 S HA 0.025 4.494 4.470 -0.002 0.000 0.266 360 S C 0.216 174.821 174.600 0.009 0.000 1.354 360 S CA -0.647 57.585 58.200 0.053 0.000 1.008 360 S CB 0.439 63.689 63.200 0.084 0.000 0.898 360 S HN 0.538 nan 8.310 nan 0.000 0.555 361 E N 1.590 121.817 120.200 0.046 0.000 2.313 361 E HA 0.322 4.671 4.350 -0.002 0.000 0.276 361 E C -2.527 174.045 176.600 -0.047 0.000 1.031 361 E CA -2.249 54.137 56.400 -0.023 0.000 0.857 361 E CB 0.615 30.310 29.700 -0.007 0.000 1.040 361 E HN 0.417 nan 8.360 nan 0.000 0.408 362 P HA 0.286 nan 4.420 nan 0.000 0.303 362 P C -1.590 175.590 177.300 -0.199 0.000 1.350 362 P CA -0.605 62.363 63.100 -0.220 0.000 0.880 362 P CB 0.940 32.221 31.700 -0.699 0.000 1.018 363 H N 1.983 121.079 119.070 0.042 0.000 2.517 363 H HA 0.430 4.984 4.556 -0.002 0.000 0.317 363 H C -0.595 174.848 175.328 0.192 0.000 1.080 363 H CA 0.053 56.195 56.048 0.156 0.000 1.301 363 H CB 0.240 30.109 29.762 0.179 0.000 1.425 363 H HN 0.268 nan 8.280 nan 0.000 0.471 364 F N 2.002 122.169 119.950 0.361 0.000 2.404 364 F HA 0.179 4.705 4.527 -0.002 0.000 0.354 364 F C 0.710 176.707 175.800 0.328 0.000 1.122 364 F CA -0.929 57.277 58.000 0.344 0.000 1.080 364 F CB 1.056 40.195 39.000 0.231 0.000 1.131 364 F HN 0.489 nan 8.300 nan 0.000 0.471 365 T N 2.129 117.002 114.554 0.533 0.000 2.932 365 T HA 0.041 4.390 4.350 -0.002 0.000 0.312 365 T C 1.597 176.500 174.700 0.338 0.000 1.071 365 T CA -0.671 61.674 62.100 0.408 0.000 1.128 365 T CB 0.713 69.812 68.868 0.386 0.000 0.984 365 T HN 0.675 nan 8.240 nan 0.000 0.549 366 L N 1.671 123.044 121.223 0.250 0.000 2.064 366 L HA -0.249 4.090 4.340 -0.002 0.000 0.216 366 L C 2.475 179.453 176.870 0.181 0.000 1.077 366 L CA 2.795 57.754 54.840 0.198 0.000 0.766 366 L CB -0.772 41.376 42.059 0.149 0.000 0.890 366 L HN 0.955 nan 8.230 nan 0.000 0.435 367 D N -1.953 118.553 120.400 0.177 0.000 2.183 367 D HA -0.048 4.591 4.640 -0.002 0.000 0.203 367 D C 1.437 177.831 176.300 0.156 0.000 0.969 367 D CA 1.072 55.161 54.000 0.148 0.000 0.842 367 D CB -0.116 40.764 40.800 0.133 0.000 0.957 367 D HN 0.373 nan 8.370 nan 0.000 0.484 368 G N -0.393 108.532 108.800 0.208 0.000 2.175 368 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.182 368 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.182 368 G C 0.520 175.576 174.900 0.260 0.000 1.003 368 G CA 0.114 45.337 45.100 0.204 0.000 0.666 368 G HN 0.257 nan 8.290 nan 0.000 0.506 369 N N 0.340 119.195 118.700 0.258 0.000 2.184 369 N HA 0.282 5.021 4.740 -0.002 0.000 0.206 369 N C 0.441 176.068 175.510 0.194 0.000 1.151 369 N CA 0.837 54.013 53.050 0.210 0.000 0.878 369 N CB 1.030 39.599 38.487 0.137 0.000 1.014 369 N HN 0.859 nan 8.380 nan 0.000 0.512 370 S N -0.108 115.746 115.700 0.256 0.000 2.570 370 S HA 0.774 5.243 4.470 -0.002 0.000 0.270 370 S C -0.955 173.752 174.600 0.179 0.000 1.149 370 S CA -1.013 57.230 58.200 0.071 0.000 0.837 370 S CB 1.635 64.810 63.200 -0.042 0.000 1.124 370 S HN 0.140 nan 8.310 nan 0.000 0.465 371 F N -1.359 118.470 119.950 -0.202 0.000 2.643 371 F HA 0.892 5.418 4.527 -0.002 0.000 0.314 371 F C -2.041 173.640 175.800 -0.200 0.000 1.096 371 F CA -1.506 56.306 58.000 -0.314 0.000 0.953 371 F CB 0.664 39.024 39.000 -1.066 0.000 1.345 371 F HN 0.585 nan 8.300 nan 0.000 0.468 372 Y N 0.860 121.294 120.300 0.223 0.000 2.509 372 Y HA 0.722 5.271 4.550 -0.002 0.000 0.341 372 Y C -0.356 175.723 175.900 0.299 0.000 1.038 372 Y CA -1.295 56.948 58.100 0.239 0.000 1.089 372 Y CB 2.078 40.633 38.460 0.157 0.000 1.241 372 Y HN 0.801 nan 8.280 nan 0.000 0.468 373 K N 2.200 122.862 120.400 0.436 0.000 2.572 373 K HA 0.478 4.797 4.320 -0.002 0.000 0.263 373 K C -2.027 174.736 176.600 0.272 0.000 0.932 373 K CA -0.550 55.918 56.287 0.302 0.000 0.838 373 K CB 1.612 34.200 32.500 0.146 0.000 1.366 373 K HN 0.764 nan 8.250 nan 0.000 0.425 374 I N 4.217 124.908 120.570 0.202 0.000 2.441 374 I HA 0.242 4.411 4.170 -0.002 0.000 0.287 374 I C 0.003 176.225 176.117 0.176 0.000 1.049 374 I CA -0.702 60.702 61.300 0.173 0.000 1.381 374 I CB 0.551 38.623 38.000 0.120 0.000 1.409 374 I HN 0.414 nan 8.210 nan 0.000 0.523 375 I N 4.166 124.881 120.570 0.241 0.000 2.828 375 I HA 0.166 4.335 4.170 -0.002 0.000 0.302 375 I C 0.177 176.417 176.117 0.205 0.000 1.101 375 I CA -0.700 60.750 61.300 0.249 0.000 1.031 375 I CB 2.022 40.235 38.000 0.355 0.000 1.231 375 I HN 0.420 nan 8.210 nan 0.000 0.427 376 S N 4.876 120.637 115.700 0.102 0.000 2.443 376 S HA 0.141 4.610 4.470 -0.002 0.000 0.284 376 S C 0.486 175.115 174.600 0.049 0.000 1.206 376 S CA -0.395 57.811 58.200 0.009 0.000 1.074 376 S CB -0.551 62.613 63.200 -0.060 0.000 0.963 376 S HN 0.760 nan 8.310 nan 0.000 0.501 377 N N 3.143 121.777 118.700 -0.111 0.000 2.255 377 N HA 0.039 4.777 4.740 -0.002 0.000 0.253 377 N C 0.869 176.306 175.510 -0.122 0.000 1.313 377 N CA -0.553 52.309 53.050 -0.314 0.000 0.912 377 N CB 0.180 38.218 38.487 -0.749 0.000 1.145 377 N HN 0.680 nan 8.380 nan 0.000 0.511 378 E N -0.590 119.537 120.200 -0.121 0.000 2.268 378 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 378 E C 0.734 177.294 176.600 -0.067 0.000 0.995 378 E CA 0.917 57.283 56.400 -0.057 0.000 0.836 378 E CB 0.128 29.804 29.700 -0.040 0.000 0.763 378 E HN 0.563 nan 8.360 nan 0.000 0.491 379 E N -1.491 118.662 120.200 -0.078 0.000 2.479 379 E HA 0.084 4.433 4.350 -0.002 0.000 0.193 379 E C 0.739 177.298 176.600 -0.068 0.000 1.049 379 E CA 0.583 56.969 56.400 -0.024 0.000 0.870 379 E CB 0.788 30.513 29.700 0.042 0.000 0.944 379 E HN 0.380 nan 8.360 nan 0.000 0.492 380 G N -0.593 108.124 108.800 -0.139 0.000 2.213 380 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.236 380 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.236 380 G C -0.170 174.492 174.900 -0.397 0.000 0.991 380 G CA -0.034 44.892 45.100 -0.289 0.000 0.629 380 G HN 0.242 nan 8.290 nan 0.000 0.517 381 Y N 0.956 121.142 120.300 -0.191 0.000 2.320 381 Y HA 0.660 5.208 4.550 -0.002 0.000 0.324 381 Y C 1.299 177.049 175.900 -0.249 0.000 1.190 381 Y CA -0.616 57.348 58.100 -0.227 0.000 1.215 381 Y CB 0.761 39.088 38.460 -0.222 0.000 1.221 381 Y HN 0.036 nan 8.280 nan 0.000 0.486 382 R N 3.148 123.534 120.500 -0.190 0.000 2.202 382 R HA 0.322 4.661 4.340 -0.002 0.000 0.334 382 R C -0.897 175.137 176.300 -0.443 0.000 1.036 382 R CA -0.343 55.632 56.100 -0.208 0.000 0.878 382 R CB 0.293 30.518 30.300 -0.126 0.000 1.067 382 R HN 0.666 nan 8.270 nan 0.000 0.457 383 H N 1.745 120.750 119.070 -0.108 0.000 2.949 383 H HA 0.345 4.900 4.556 -0.002 0.000 0.356 383 H C 0.034 175.400 175.328 0.064 0.000 1.212 383 H CA -0.938 55.019 56.048 -0.152 0.000 1.136 383 H CB 1.810 31.355 29.762 -0.362 0.000 1.869 383 H HN 0.320 nan 8.280 nan 0.000 0.556 384 I N 1.436 122.080 120.570 0.123 0.000 2.533 384 I HA -0.004 4.165 4.170 -0.002 0.000 0.284 384 I C 0.478 176.707 176.117 0.187 0.000 1.109 384 I CA 0.329 61.689 61.300 0.100 0.000 1.412 384 I CB 0.217 38.169 38.000 -0.080 0.000 1.396 384 I HN 0.148 nan 8.210 nan 0.000 0.543 385 c N 7.214 125.903 118.600 0.148 0.000 2.493 385 c HA 0.487 5.056 4.570 -0.002 0.000 0.326 385 c C -0.519 173.510 174.090 -0.103 0.000 1.200 385 c CA -0.478 55.746 56.329 -0.175 0.000 1.739 385 c CB 1.406 43.592 42.510 -0.540 0.000 2.300 385 c HN 0.651 nan 8.230 nan 0.000 0.500 386 Y N 3.820 123.753 120.300 -0.612 0.000 2.328 386 Y HA 0.699 5.248 4.550 -0.002 0.000 0.337 386 Y C -1.257 174.093 175.900 -0.915 0.000 0.966 386 Y CA -1.135 56.562 58.100 -0.672 0.000 1.136 386 Y CB 0.485 38.613 38.460 -0.553 0.000 1.170 386 Y HN 0.607 nan 8.280 nan 0.000 0.470 387 F N 4.260 123.414 119.950 -1.327 0.000 2.507 387 F HA 0.507 5.033 4.527 -0.001 0.000 0.325 387 F C -0.355 174.640 175.800 -1.342 0.000 1.116 387 F CA -0.698 56.463 58.000 -1.397 0.000 0.930 387 F CB 1.988 39.687 39.000 -2.167 0.000 1.146 387 F HN 0.360 nan 8.300 nan 0.000 0.447 388 Q N 3.341 122.729 119.800 -0.685 0.000 2.316 388 Q HA 0.427 4.766 4.340 -0.002 0.000 0.264 388 Q C 1.068 177.022 176.000 -0.076 0.000 0.987 388 Q CA -0.600 54.967 55.803 -0.393 0.000 0.852 388 Q CB 2.651 31.184 28.738 -0.341 0.000 1.287 388 Q HN 0.733 nan 8.270 nan 0.000 0.448 389 I N 1.380 121.985 120.570 0.059 0.000 2.091 389 I HA -0.368 3.800 4.170 -0.002 0.000 0.240 389 I C 0.440 176.678 176.117 0.201 0.000 1.046 389 I CA 1.848 63.291 61.300 0.239 0.000 1.306 389 I CB 0.056 38.201 38.000 0.242 0.000 1.018 389 I HN 0.761 nan 8.210 nan 0.000 0.404 390 D N -0.108 120.345 120.400 0.089 0.000 2.328 390 D HA 0.078 4.717 4.640 -0.002 0.000 0.221 390 D C 0.464 176.767 176.300 0.005 0.000 1.072 390 D CA 0.259 54.281 54.000 0.036 0.000 0.850 390 D CB 0.197 41.010 40.800 0.021 0.000 0.922 390 D HN 0.159 nan 8.370 nan 0.000 0.516 391 K N 1.143 121.553 120.400 0.017 0.000 2.123 391 K HA 0.311 4.630 4.320 -0.002 0.000 0.248 391 K C 0.278 176.877 176.600 -0.002 0.000 0.969 391 K CA -0.794 55.481 56.287 -0.021 0.000 0.882 391 K CB 1.459 33.917 32.500 -0.071 0.000 1.080 391 K HN -0.001 nan 8.250 nan 0.000 0.441 392 K N 1.169 121.546 120.400 -0.038 0.000 2.107 392 K HA 0.134 4.453 4.320 -0.002 0.000 0.251 392 K C -0.506 176.056 176.600 -0.063 0.000 1.012 392 K CA -0.515 55.751 56.287 -0.035 0.000 0.920 392 K CB 0.383 32.855 32.500 -0.047 0.000 1.033 392 K HN 0.568 nan 8.250 nan 0.000 0.478 393 D N -1.473 118.897 120.400 -0.050 0.000 3.824 393 D HA -0.273 4.366 4.640 -0.002 0.000 0.275 393 D C -0.297 175.778 176.300 -0.375 0.000 2.108 393 D CA 1.030 54.941 54.000 -0.149 0.000 1.125 393 D CB -1.197 39.505 40.800 -0.163 0.000 0.951 393 D HN 1.116 nan 8.370 nan 0.000 1.140 394 c N -3.321 114.908 118.600 -0.618 0.000 3.239 394 c HA 0.752 5.321 4.570 -0.002 0.000 0.317 394 c C -0.454 173.190 174.090 -0.743 0.000 1.310 394 c CA -0.592 55.134 56.329 -1.005 0.000 1.371 394 c CB 1.658 42.889 42.510 -2.132 0.000 1.714 394 c HN 0.657 nan 8.230 nan 0.000 0.473 395 T N 2.169 116.360 114.554 -0.606 0.000 2.799 395 T HA 0.538 4.887 4.350 -0.002 0.000 0.286 395 T C -0.591 173.833 174.700 -0.459 0.000 0.973 395 T CA 0.093 61.971 62.100 -0.369 0.000 1.035 395 T CB 0.384 69.178 68.868 -0.123 0.000 0.932 395 T HN 0.470 nan 8.240 nan 0.000 0.469 396 F N 3.133 122.932 119.950 -0.252 0.000 2.467 396 F HA 0.261 4.787 4.527 -0.002 0.000 0.362 396 F C 1.715 177.304 175.800 -0.350 0.000 1.090 396 F CA -1.053 56.791 58.000 -0.260 0.000 1.202 396 F CB 0.397 39.258 39.000 -0.232 0.000 1.113 396 F HN 0.564 nan 8.300 nan 0.000 0.541 397 I N -0.450 119.982 120.570 -0.229 0.000 3.603 397 I HA 0.143 4.312 4.170 -0.002 0.000 0.297 397 I C 0.312 176.312 176.117 -0.196 0.000 1.269 397 I CA 0.328 61.349 61.300 -0.466 0.000 1.361 397 I CB -0.134 37.466 38.000 -0.666 0.000 1.063 397 I HN 0.515 nan 8.210 nan 0.000 0.448 398 T N 0.833 115.300 114.554 -0.146 0.000 2.900 398 T HA 0.616 4.965 4.350 -0.002 0.000 0.295 398 T C -0.735 173.559 174.700 -0.677 0.000 1.044 398 T CA -0.718 61.271 62.100 -0.186 0.000 0.995 398 T CB 2.557 71.412 68.868 -0.022 0.000 1.072 398 T HN 0.437 nan 8.240 nan 0.000 0.473 399 K N 1.088 120.976 120.400 -0.853 0.000 2.542 399 K HA 0.745 5.064 4.320 -0.002 0.000 0.259 399 K C -0.550 175.500 176.600 -0.918 0.000 0.932 399 K CA -0.955 54.600 56.287 -1.220 0.000 0.820 399 K CB 1.718 33.846 32.500 -0.619 0.000 1.345 399 K HN 1.498 nan 8.250 nan 0.000 0.432 400 G N 0.376 108.591 108.800 -0.974 0.000 2.361 400 G HA2 0.043 4.002 3.960 -0.002 0.000 0.305 400 G HA3 0.043 4.002 3.960 -0.002 0.000 0.305 400 G C -1.026 173.347 174.900 -0.878 0.000 1.367 400 G CA -0.836 43.865 45.100 -0.666 0.000 0.951 400 G HN 0.357 nan 8.290 nan 0.000 0.615 401 T N 2.409 116.579 114.554 -0.640 0.000 4.320 401 T HA 0.429 4.778 4.350 -0.002 0.000 0.221 401 T C -0.114 174.396 174.700 -0.317 0.000 0.896 401 T CA 0.832 62.436 62.100 -0.827 0.000 0.928 401 T CB -1.251 67.383 68.868 -0.389 0.000 1.369 401 T HN 0.659 nan 8.240 nan 0.000 0.836 402 W N -0.459 120.625 121.300 -0.360 0.000 2.895 402 W HA 0.600 5.258 4.660 -0.002 0.000 0.377 402 W C -1.205 175.235 176.519 -0.132 0.000 1.191 402 W CA -1.001 56.262 57.345 -0.136 0.000 1.179 402 W CB 0.780 30.169 29.460 -0.119 0.000 1.469 402 W HN -0.024 nan 8.180 nan 0.000 0.577 403 E N 0.559 120.876 120.200 0.195 0.000 2.336 403 E HA 0.500 4.849 4.350 -0.002 0.000 0.267 403 E C -1.087 175.601 176.600 0.147 0.000 0.906 403 E CA -1.150 55.187 56.400 -0.104 0.000 0.781 403 E CB 3.301 33.011 29.700 0.016 0.000 1.261 403 E HN 0.152 nan 8.360 nan 0.000 0.436 404 V N 2.426 122.306 119.914 -0.056 0.000 2.649 404 V HA 0.042 4.161 4.120 -0.002 0.000 0.292 404 V C 0.888 177.073 176.094 0.152 0.000 1.055 404 V CA 0.209 62.593 62.300 0.140 0.000 1.023 404 V CB 1.011 32.830 31.823 -0.007 0.000 0.992 404 V HN 0.649 nan 8.190 nan 0.000 0.480 405 I N 2.618 123.299 120.570 0.185 0.000 2.339 405 I HA 0.317 4.486 4.170 -0.002 0.000 0.245 405 I C 1.140 177.371 176.117 0.190 0.000 1.096 405 I CA 1.421 62.819 61.300 0.164 0.000 1.408 405 I CB -0.134 37.897 38.000 0.052 0.000 1.092 405 I HN 0.798 nan 8.210 nan 0.000 0.423 406 G N -0.666 108.251 108.800 0.195 0.000 2.623 406 G HA2 0.581 4.539 3.960 -0.002 0.000 0.290 406 G HA3 0.581 4.539 3.960 -0.002 0.000 0.290 406 G C -1.604 173.401 174.900 0.174 0.000 1.437 406 G CA -0.522 44.696 45.100 0.196 0.000 0.798 406 G HN -0.098 nan 8.290 nan 0.000 0.488 407 I N 0.915 121.537 120.570 0.088 0.000 2.378 407 I HA 0.364 4.533 4.170 -0.002 0.000 0.291 407 I C 0.456 176.452 176.117 -0.201 0.000 0.992 407 I CA -0.680 60.532 61.300 -0.146 0.000 1.154 407 I CB 2.202 39.907 38.000 -0.492 0.000 1.315 407 I HN 0.515 nan 8.210 nan 0.000 0.448 408 E N 4.409 124.556 120.200 -0.087 0.000 2.290 408 E HA 0.376 4.724 4.350 -0.002 0.000 0.199 408 E C 0.077 176.605 176.600 -0.120 0.000 0.912 408 E CA 0.256 56.673 56.400 0.029 0.000 0.924 408 E CB 0.990 30.805 29.700 0.192 0.000 0.901 408 E HN 0.643 nan 8.360 nan 0.000 0.487 409 A N 0.454 123.078 122.820 -0.327 0.000 2.602 409 A HA 0.712 5.031 4.320 -0.002 0.000 0.290 409 A C -1.732 175.748 177.584 -0.174 0.000 1.114 409 A CA -0.560 51.247 52.037 -0.383 0.000 0.683 409 A CB 1.369 19.706 19.000 -1.105 0.000 1.281 409 A HN 0.072 nan 8.150 nan 0.000 0.416 410 L N 2.148 123.328 121.223 -0.072 0.000 2.555 410 L HA 0.415 4.754 4.340 -0.002 0.000 0.264 410 L C 0.306 177.202 176.870 0.042 0.000 0.972 410 L CA -0.310 54.514 54.840 -0.026 0.000 0.876 410 L CB 1.854 43.917 42.059 0.007 0.000 1.216 410 L HN 1.148 nan 8.230 nan 0.000 0.415 411 T N -1.049 113.547 114.554 0.069 0.000 2.924 411 T HA 0.234 4.582 4.350 -0.002 0.000 0.301 411 T C 1.040 175.769 174.700 0.049 0.000 1.120 411 T CA -0.403 61.754 62.100 0.093 0.000 0.940 411 T CB 1.089 70.063 68.868 0.177 0.000 1.591 411 T HN 0.371 nan 8.240 nan 0.000 0.578 412 S N 0.191 115.909 115.700 0.030 0.000 2.478 412 S HA 0.064 4.533 4.470 -0.002 0.000 0.222 412 S C 0.904 175.446 174.600 -0.097 0.000 1.008 412 S CA 0.550 58.746 58.200 -0.006 0.000 0.928 412 S CB -0.392 62.810 63.200 0.005 0.000 0.781 412 S HN 0.724 nan 8.310 nan 0.000 0.518 413 D N -1.075 119.201 120.400 -0.207 0.000 2.423 413 D HA 0.192 4.831 4.640 -0.002 0.000 0.212 413 D C -0.462 175.457 176.300 -0.635 0.000 1.060 413 D CA 0.435 54.133 54.000 -0.504 0.000 0.872 413 D CB 0.389 40.697 40.800 -0.820 0.000 1.012 413 D HN 0.344 nan 8.370 nan 0.000 0.503 414 Y N 0.119 120.316 120.300 -0.171 0.000 2.512 414 Y HA 0.484 5.033 4.550 -0.002 0.000 0.348 414 Y C -0.768 174.891 175.900 -0.400 0.000 0.990 414 Y CA -1.305 56.593 58.100 -0.336 0.000 1.033 414 Y CB 2.113 40.233 38.460 -0.566 0.000 1.259 414 Y HN -0.228 nan 8.280 nan 0.000 0.461 415 L N 3.130 124.185 121.223 -0.280 0.000 2.313 415 L HA 0.599 4.938 4.340 -0.002 0.000 0.283 415 L C -1.734 174.938 176.870 -0.331 0.000 1.013 415 L CA -0.637 54.002 54.840 -0.335 0.000 0.816 415 L CB 0.786 42.579 42.059 -0.443 0.000 1.236 415 L HN 0.651 nan 8.230 nan 0.000 0.419 416 Y N 4.784 124.966 120.300 -0.197 0.000 2.361 416 Y HA 0.545 5.094 4.550 -0.002 0.000 0.332 416 Y C -0.469 175.403 175.900 -0.047 0.000 1.101 416 Y CA -0.288 57.698 58.100 -0.191 0.000 1.137 416 Y CB 1.368 39.562 38.460 -0.444 0.000 1.207 416 Y HN 0.548 nan 8.280 nan 0.000 0.463 417 Y N 0.808 121.155 120.300 0.079 0.000 2.592 417 Y HA 0.693 5.242 4.550 -0.002 0.000 0.334 417 Y C -1.913 174.063 175.900 0.125 0.000 1.136 417 Y CA -1.750 56.387 58.100 0.063 0.000 1.042 417 Y CB 0.961 39.438 38.460 0.028 0.000 1.325 417 Y HN 0.340 nan 8.280 nan 0.000 0.457 418 I N 3.698 124.411 120.570 0.239 0.000 2.385 418 I HA 0.604 4.773 4.170 -0.002 0.000 0.294 418 I C 0.154 176.451 176.117 0.299 0.000 0.988 418 I CA -0.313 61.078 61.300 0.153 0.000 1.265 418 I CB 1.535 39.586 38.000 0.084 0.000 1.388 418 I HN 0.878 nan 8.210 nan 0.000 0.480 419 S N 4.084 119.915 115.700 0.218 0.000 2.705 419 S HA 0.406 4.875 4.470 -0.002 0.000 0.280 419 S C -0.398 174.226 174.600 0.040 0.000 1.174 419 S CA -0.866 57.444 58.200 0.184 0.000 0.823 419 S CB 1.870 65.180 63.200 0.185 0.000 1.162 419 S HN 0.772 nan 8.310 nan 0.000 0.487 420 N N -0.768 117.942 118.700 0.016 0.000 2.401 420 N HA 0.216 4.955 4.740 -0.002 0.000 0.264 420 N C 0.684 176.125 175.510 -0.115 0.000 1.238 420 N CA -0.402 52.621 53.050 -0.045 0.000 0.889 420 N CB 0.503 38.961 38.487 -0.049 0.000 1.196 420 N HN 0.726 nan 8.380 nan 0.000 0.511 421 E N 0.503 120.479 120.200 -0.372 0.000 2.046 421 E HA -0.188 4.161 4.350 -0.002 0.000 0.190 421 E C -0.220 176.215 176.600 -0.275 0.000 0.982 421 E CA 0.312 56.259 56.400 -0.755 0.000 0.800 421 E CB -0.024 28.637 29.700 -1.731 0.000 0.756 421 E HN 0.419 nan 8.360 nan 0.000 0.449 422 Y N 2.228 122.416 120.300 -0.187 0.000 2.865 422 Y HA -0.157 4.392 4.550 -0.002 0.000 0.338 422 Y C 0.345 176.198 175.900 -0.079 0.000 1.269 422 Y CA 0.965 59.015 58.100 -0.083 0.000 1.585 422 Y CB 0.032 38.477 38.460 -0.026 0.000 1.224 422 Y HN 0.128 nan 8.280 nan 0.000 0.554 423 K N 3.360 123.439 120.400 -0.535 0.000 3.274 423 K HA -0.244 4.075 4.320 -0.002 0.000 0.300 423 K C 0.860 177.360 176.600 -0.167 0.000 1.230 423 K CA 0.763 56.802 56.287 -0.412 0.000 0.884 423 K CB -1.794 30.414 32.500 -0.488 0.000 1.242 423 K HN 1.277 nan 8.250 nan 0.000 0.467 424 G N 0.641 109.358 108.800 -0.138 0.000 2.258 424 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.274 424 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.274 424 G C 0.032 174.847 174.900 -0.141 0.000 1.021 424 G CA 0.847 45.898 45.100 -0.082 0.000 0.798 424 G HN 0.321 nan 8.290 nan 0.000 0.507 425 M N 0.971 120.450 119.600 -0.203 0.000 2.151 425 M HA 0.271 4.749 4.480 -0.002 0.000 0.349 425 M C -0.751 175.301 176.300 -0.412 0.000 1.284 425 M CA -2.010 53.044 55.300 -0.411 0.000 1.173 425 M CB 1.531 33.986 32.600 -0.243 0.000 1.469 425 M HN -0.052 nan 8.290 nan 0.000 0.439 426 P HA -0.036 nan 4.420 nan 0.000 0.221 426 P C 1.278 178.401 177.300 -0.295 0.000 1.150 426 P CA 1.050 63.927 63.100 -0.372 0.000 0.800 426 P CB 0.003 31.462 31.700 -0.401 0.000 0.787 427 G N -0.156 108.405 108.800 -0.399 0.000 2.535 427 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.218 427 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.218 427 G C 0.909 175.826 174.900 0.028 0.000 1.122 427 G CA 0.502 45.527 45.100 -0.125 0.000 0.769 427 G HN 0.476 nan 8.290 nan 0.000 0.549 428 G N -0.824 107.929 108.800 -0.079 0.000 2.502 428 G HA2 0.658 4.617 3.960 -0.002 0.000 0.305 428 G HA3 0.658 4.617 3.960 -0.002 0.000 0.305 428 G C -0.589 174.165 174.900 -0.242 0.000 1.190 428 G CA -0.894 44.175 45.100 -0.052 0.000 0.933 428 G HN 0.266 nan 8.290 nan 0.000 0.503 429 R N 0.318 120.635 120.500 -0.305 0.000 2.566 429 R HA 0.372 4.710 4.340 -0.002 0.000 0.271 429 R C -1.553 174.692 176.300 -0.092 0.000 1.071 429 R CA -0.861 55.041 56.100 -0.330 0.000 0.915 429 R CB 2.275 32.126 30.300 -0.749 0.000 1.228 429 R HN 0.523 nan 8.270 nan 0.000 0.449 430 N N 1.825 120.494 118.700 -0.051 0.000 2.331 430 N HA 0.307 5.046 4.740 -0.002 0.000 0.280 430 N C -1.238 174.085 175.510 -0.313 0.000 1.155 430 N CA -0.678 52.253 53.050 -0.198 0.000 0.822 430 N CB 2.440 40.727 38.487 -0.333 0.000 1.619 430 N HN 0.358 nan 8.380 nan 0.000 0.476 431 L N 2.410 123.305 121.223 -0.547 0.000 2.360 431 L HA 0.286 4.625 4.340 -0.002 0.000 0.276 431 L C -0.825 175.608 176.870 -0.728 0.000 1.121 431 L CA 0.060 54.611 54.840 -0.481 0.000 0.845 431 L CB 0.054 41.840 42.059 -0.455 0.000 1.143 431 L HN 0.498 nan 8.230 nan 0.000 0.452 432 Y N 3.672 123.612 120.300 -0.600 0.000 2.587 432 Y HA 0.513 5.062 4.550 -0.002 0.000 0.337 432 Y C -0.077 175.517 175.900 -0.510 0.000 1.065 432 Y CA -0.849 56.856 58.100 -0.659 0.000 1.126 432 Y CB 1.641 39.496 38.460 -1.009 0.000 1.279 432 Y HN 0.364 nan 8.280 nan 0.000 0.489 433 K N 2.374 122.673 120.400 -0.168 0.000 2.482 433 K HA 0.628 4.947 4.320 -0.002 0.000 0.251 433 K C -2.062 174.505 176.600 -0.056 0.000 0.936 433 K CA -0.436 55.710 56.287 -0.235 0.000 0.791 433 K CB 1.357 33.659 32.500 -0.330 0.000 1.213 433 K HN 0.752 nan 8.250 nan 0.000 0.428 434 I N 2.899 123.467 120.570 -0.004 0.000 2.433 434 I HA 0.246 4.415 4.170 -0.002 0.000 0.292 434 I C 0.110 176.315 176.117 0.146 0.000 1.001 434 I CA -0.921 60.452 61.300 0.122 0.000 1.119 434 I CB 1.981 40.080 38.000 0.165 0.000 1.289 434 I HN 0.430 nan 8.210 nan 0.000 0.438 435 Q N 4.453 124.347 119.800 0.157 0.000 2.297 435 Q HA 0.236 4.575 4.340 -0.002 0.000 0.267 435 Q C 0.746 176.712 176.000 -0.057 0.000 1.006 435 Q CA -0.041 55.773 55.803 0.018 0.000 0.896 435 Q CB 1.503 30.243 28.738 0.003 0.000 1.186 435 Q HN 0.698 nan 8.270 nan 0.000 0.392 436 L N 1.638 122.766 121.223 -0.158 0.000 2.240 436 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 436 L C 2.252 178.956 176.870 -0.277 0.000 1.106 436 L CA 1.113 55.883 54.840 -0.115 0.000 0.793 436 L CB -0.165 41.830 42.059 -0.107 0.000 0.927 436 L HN 0.635 nan 8.230 nan 0.000 0.446 437 S N -2.334 113.203 115.700 -0.272 0.000 2.528 437 S HA -0.042 4.426 4.470 -0.002 0.000 0.219 437 S C 0.474 174.874 174.600 -0.333 0.000 0.985 437 S CA 0.009 58.035 58.200 -0.291 0.000 0.914 437 S CB 0.028 63.109 63.200 -0.198 0.000 0.776 437 S HN 0.319 nan 8.310 nan 0.000 0.526 438 D N -0.297 119.924 120.400 -0.298 0.000 2.602 438 D HA 0.311 4.950 4.640 -0.002 0.000 0.245 438 D C -0.102 176.102 176.300 -0.161 0.000 1.325 438 D CA -0.769 53.073 54.000 -0.264 0.000 0.952 438 D CB 0.667 41.389 40.800 -0.130 0.000 1.317 438 D HN -0.036 nan 8.370 nan 0.000 0.577 439 Y N 1.395 121.678 120.300 -0.029 0.000 2.181 439 Y HA -0.172 4.377 4.550 -0.002 0.000 0.288 439 Y C 2.628 178.535 175.900 0.012 0.000 1.146 439 Y CA 1.747 59.839 58.100 -0.014 0.000 1.164 439 Y CB -1.174 37.276 38.460 -0.018 0.000 0.982 439 Y HN 0.496 nan 8.280 nan 0.000 0.515 440 T N -1.525 113.111 114.554 0.136 0.000 2.996 440 T HA -0.165 4.184 4.350 -0.002 0.000 0.271 440 T C 0.691 175.442 174.700 0.083 0.000 1.126 440 T CA 0.736 62.893 62.100 0.095 0.000 1.103 440 T CB -0.433 68.469 68.868 0.056 0.000 0.870 440 T HN 0.179 nan 8.240 nan 0.000 0.528 441 K N 2.325 122.772 120.400 0.077 0.000 2.184 441 K HA 0.426 4.745 4.320 -0.002 0.000 0.259 441 K C -0.898 175.762 176.600 0.101 0.000 1.119 441 K CA -0.462 55.869 56.287 0.073 0.000 0.991 441 K CB 0.849 33.379 32.500 0.049 0.000 1.522 441 K HN 0.217 nan 8.250 nan 0.000 0.405 442 V N 0.661 120.640 119.914 0.107 0.000 2.459 442 V HA 0.412 4.531 4.120 -0.002 0.000 0.295 442 V C -0.001 176.145 176.094 0.088 0.000 1.029 442 V CA -0.916 61.460 62.300 0.128 0.000 0.874 442 V CB 1.536 33.466 31.823 0.178 0.000 0.985 442 V HN 0.473 nan 8.190 nan 0.000 0.438 443 T N 2.625 117.201 114.554 0.037 0.000 2.809 443 T HA 0.239 4.588 4.350 -0.002 0.000 0.284 443 T C -0.241 174.373 174.700 -0.144 0.000 0.992 443 T CA -0.304 61.773 62.100 -0.038 0.000 0.957 443 T CB 1.229 70.054 68.868 -0.072 0.000 0.942 443 T HN 0.907 nan 8.240 nan 0.000 0.439 444 C N 6.050 125.208 119.300 -0.236 0.000 2.492 444 C HA 0.265 4.724 4.460 -0.002 0.000 0.362 444 C C 1.865 176.533 174.990 -0.537 0.000 1.207 444 C CA -0.628 58.010 59.018 -0.634 0.000 1.626 444 C CB -2.335 24.981 27.740 -0.706 0.000 2.239 444 C HN 0.962 nan 8.230 nan 0.000 0.547 445 L N 4.682 125.578 121.223 -0.545 0.000 2.456 445 L HA 0.002 4.341 4.340 -0.002 0.000 0.224 445 L C 2.145 178.716 176.870 -0.497 0.000 1.148 445 L CA 1.450 56.043 54.840 -0.411 0.000 0.825 445 L CB -0.533 41.325 42.059 -0.335 0.000 0.937 445 L HN 0.917 nan 8.230 nan 0.000 0.450 446 S N -3.370 111.922 115.700 -0.680 0.000 2.691 446 S HA -0.028 4.441 4.470 -0.002 0.000 0.258 446 S C 1.871 176.098 174.600 -0.622 0.000 1.078 446 S CA 0.148 57.854 58.200 -0.823 0.000 1.000 446 S CB -0.301 62.002 63.200 -1.495 0.000 0.942 446 S HN 0.310 nan 8.310 nan 0.000 0.521 447 C N 2.721 121.605 119.300 -0.693 0.000 2.369 447 C HA -0.090 4.369 4.460 -0.002 0.000 0.273 447 C C 2.342 177.078 174.990 -0.425 0.000 1.172 447 C CA 1.511 60.064 59.018 -0.775 0.000 1.791 447 C CB -1.036 25.952 27.740 -1.252 0.000 2.086 447 C HN 0.607 nan 8.230 nan 0.000 0.459 448 E N 0.130 120.141 120.200 -0.316 0.000 2.481 448 E HA 0.182 4.531 4.350 -0.002 0.000 0.198 448 E C 1.764 178.315 176.600 -0.083 0.000 1.027 448 E CA 0.076 56.383 56.400 -0.156 0.000 0.900 448 E CB -0.236 29.388 29.700 -0.127 0.000 0.993 448 E HN 0.649 nan 8.360 nan 0.000 0.482 449 L N 0.411 121.589 121.223 -0.076 0.000 2.275 449 L HA 0.004 4.342 4.340 -0.002 0.000 0.215 449 L C 0.963 177.846 176.870 0.021 0.000 1.119 449 L CA 0.815 55.650 54.840 -0.008 0.000 0.790 449 L CB 0.015 42.092 42.059 0.030 0.000 0.919 449 L HN -0.012 nan 8.230 nan 0.000 0.443 450 N N -1.741 116.977 118.700 0.030 0.000 3.286 450 N HA 0.063 4.802 4.740 -0.002 0.000 0.169 450 N C -2.237 173.288 175.510 0.025 0.000 1.375 450 N CA -0.452 52.611 53.050 0.021 0.000 1.093 450 N CB 0.618 39.113 38.487 0.013 0.000 1.659 450 N HN -0.233 nan 8.380 nan 0.000 0.629 451 P HA -0.094 nan 4.420 nan 0.000 0.219 451 P C 0.621 177.954 177.300 0.056 0.000 1.144 451 P CA 1.458 64.597 63.100 0.064 0.000 0.806 451 P CB 0.627 32.373 31.700 0.076 0.000 0.771 452 E N -1.958 118.256 120.200 0.024 0.000 2.290 452 E HA 0.092 4.441 4.350 -0.002 0.000 0.197 452 E C 2.053 178.645 176.600 -0.012 0.000 0.948 452 E CA 0.249 56.656 56.400 0.011 0.000 0.895 452 E CB -0.151 29.550 29.700 0.001 0.000 0.865 452 E HN 0.024 nan 8.360 nan 0.000 0.486 453 R N -0.800 119.680 120.500 -0.033 0.000 2.254 453 R HA 0.209 4.548 4.340 -0.002 0.000 0.195 453 R C -0.510 175.738 176.300 -0.088 0.000 0.957 453 R CA 0.389 56.446 56.100 -0.072 0.000 1.024 453 R CB 0.382 30.629 30.300 -0.089 0.000 0.952 453 R HN 0.097 nan 8.270 nan 0.000 0.484 454 c N 0.088 118.651 118.600 -0.062 0.000 2.381 454 c HA 0.390 4.959 4.570 -0.002 0.000 0.328 454 c C 0.047 174.128 174.090 -0.015 0.000 1.190 454 c CA -0.635 55.619 56.329 -0.125 0.000 1.369 454 c CB 1.624 44.019 42.510 -0.193 0.000 2.029 454 c HN 0.506 nan 8.230 nan 0.000 0.448 455 Q N 0.455 120.244 119.800 -0.017 0.000 2.040 455 Q HA 0.229 4.568 4.340 -0.002 0.000 0.212 455 Q C -1.029 175.034 176.000 0.106 0.000 0.766 455 Q CA 0.102 55.962 55.803 0.096 0.000 0.967 455 Q CB 1.182 29.994 28.738 0.124 0.000 1.202 455 Q HN 0.783 nan 8.270 nan 0.000 0.446 456 Y N 0.449 120.665 120.300 -0.140 0.000 2.349 456 Y HA 0.434 4.983 4.550 -0.002 0.000 0.324 456 Y C -1.469 174.300 175.900 -0.218 0.000 1.005 456 Y CA -0.940 57.099 58.100 -0.102 0.000 1.240 456 Y CB 0.746 39.154 38.460 -0.087 0.000 1.117 456 Y HN -0.086 nan 8.280 nan 0.000 0.463 457 Y N 1.979 122.199 120.300 -0.133 0.000 2.621 457 Y HA 0.699 5.248 4.550 -0.002 0.000 0.334 457 Y C 0.162 176.012 175.900 -0.082 0.000 1.074 457 Y CA -0.596 57.449 58.100 -0.092 0.000 1.149 457 Y CB 2.312 40.684 38.460 -0.146 0.000 1.302 457 Y HN 0.477 nan 8.280 nan 0.000 0.501 458 S N 0.284 116.082 115.700 0.162 0.000 2.607 458 S HA 0.831 5.300 4.470 -0.002 0.000 0.273 458 S C -2.057 172.613 174.600 0.117 0.000 1.148 458 S CA -0.629 57.644 58.200 0.122 0.000 0.833 458 S CB 1.659 64.940 63.200 0.136 0.000 1.130 458 S HN 0.757 nan 8.310 nan 0.000 0.470 459 V N 0.652 120.633 119.914 0.111 0.000 3.114 459 V HA 0.878 4.997 4.120 -0.002 0.000 0.308 459 V C -1.200 174.979 176.094 0.142 0.000 1.168 459 V CA -0.133 62.208 62.300 0.069 0.000 1.015 459 V CB 2.251 34.038 31.823 -0.060 0.000 1.050 459 V HN 1.202 nan 8.190 nan 0.000 0.433 460 S N 4.674 120.464 115.700 0.150 0.000 2.664 460 S HA 0.596 5.065 4.470 -0.002 0.000 0.262 460 S C -0.908 173.914 174.600 0.371 0.000 1.229 460 S CA -0.419 57.971 58.200 0.317 0.000 1.151 460 S CB 0.053 63.468 63.200 0.359 0.000 1.054 460 S HN 0.522 nan 8.310 nan 0.000 0.483 461 F N 3.025 123.086 119.950 0.185 0.000 2.450 461 F HA 0.297 4.823 4.527 -0.002 0.000 0.339 461 F C 1.423 176.971 175.800 -0.420 0.000 1.146 461 F CA 0.310 58.288 58.000 -0.035 0.000 1.267 461 F CB 0.879 39.801 39.000 -0.130 0.000 1.178 461 F HN 0.565 nan 8.300 nan 0.000 0.585 462 S N 3.077 118.363 115.700 -0.689 0.000 2.603 462 S HA 0.246 4.715 4.470 -0.002 0.000 0.268 462 S C -0.325 174.006 174.600 -0.448 0.000 1.317 462 S CA -1.123 56.216 58.200 -1.435 0.000 1.012 462 S CB 0.507 62.919 63.200 -1.313 0.000 0.926 462 S HN 0.502 nan 8.310 nan 0.000 0.539 463 K N 2.367 122.619 120.400 -0.246 0.000 2.472 463 K HA 0.010 4.329 4.320 -0.002 0.000 0.280 463 K C 0.390 176.987 176.600 -0.005 0.000 1.028 463 K CA 0.546 56.824 56.287 -0.015 0.000 1.045 463 K CB -0.067 32.482 32.500 0.081 0.000 0.902 463 K HN 0.846 nan 8.250 nan 0.000 0.478 464 E N 0.786 121.001 120.200 0.024 0.000 3.628 464 E HA -0.304 4.045 4.350 -0.002 0.000 0.309 464 E C 0.049 176.650 176.600 0.002 0.000 0.839 464 E CA 0.541 56.957 56.400 0.026 0.000 1.123 464 E CB -1.567 28.155 29.700 0.036 0.000 1.568 464 E HN 0.921 nan 8.360 nan 0.000 0.440 465 A N -0.154 122.659 122.820 -0.011 0.000 2.826 465 A HA -0.364 3.955 4.320 -0.002 0.000 0.274 465 A C 1.432 179.019 177.584 0.006 0.000 1.443 465 A CA 2.066 54.132 52.037 0.048 0.000 0.833 465 A CB -1.102 17.845 19.000 -0.088 0.000 1.023 465 A HN 0.286 nan 8.150 nan 0.000 0.600 466 K N -1.592 118.724 120.400 -0.139 0.000 2.148 466 K HA 0.039 4.358 4.320 -0.002 0.000 0.204 466 K C 0.418 176.586 176.600 -0.719 0.000 1.050 466 K CA 1.634 57.660 56.287 -0.434 0.000 0.942 466 K CB -0.212 31.950 32.500 -0.563 0.000 0.724 466 K HN 0.775 nan 8.250 nan 0.000 0.446 467 Y N -0.808 119.476 120.300 -0.027 0.000 2.638 467 Y HA 0.410 4.959 4.550 -0.002 0.000 0.339 467 Y C -0.594 175.293 175.900 -0.022 0.000 1.084 467 Y CA -1.834 56.249 58.100 -0.027 0.000 1.068 467 Y CB 1.493 39.961 38.460 0.014 0.000 1.294 467 Y HN 0.010 nan 8.280 nan 0.000 0.480 468 Y N -1.427 118.868 120.300 -0.009 0.000 2.482 468 Y HA 0.421 4.970 4.550 -0.002 0.000 0.334 468 Y C -1.020 174.913 175.900 0.055 0.000 1.091 468 Y CA -1.657 56.324 58.100 -0.198 0.000 1.027 468 Y CB 1.246 39.062 38.460 -1.072 0.000 1.306 468 Y HN 0.600 nan 8.280 nan 0.000 0.446 469 Q N 3.919 123.868 119.800 0.249 0.000 2.293 469 Q HA 0.380 4.719 4.340 -0.002 0.000 0.263 469 Q C -1.382 174.673 176.000 0.093 0.000 1.002 469 Q CA -0.275 55.588 55.803 0.099 0.000 0.910 469 Q CB 0.770 29.523 28.738 0.026 0.000 1.185 469 Q HN 0.938 nan 8.270 nan 0.000 0.401 470 L N 5.019 126.295 121.223 0.088 0.000 2.275 470 L HA 0.426 4.765 4.340 -0.002 0.000 0.288 470 L C -0.251 176.656 176.870 0.062 0.000 1.046 470 L CA -0.608 54.288 54.840 0.093 0.000 0.805 470 L CB 1.022 43.109 42.059 0.048 0.000 1.193 470 L HN 0.591 nan 8.230 nan 0.000 0.426 471 R N 3.266 123.768 120.500 0.003 0.000 2.388 471 R HA 0.396 4.735 4.340 -0.002 0.000 0.314 471 R C -0.899 175.206 176.300 -0.325 0.000 0.959 471 R CA -0.425 55.479 56.100 -0.327 0.000 0.851 471 R CB 0.822 30.867 30.300 -0.425 0.000 1.168 471 R HN 0.528 nan 8.270 nan 0.000 0.472 472 c N 2.164 120.481 118.600 -0.472 0.000 2.539 472 c HA 0.545 5.114 4.570 -0.002 0.000 0.392 472 c C 0.537 174.386 174.090 -0.402 0.000 1.269 472 c CA -0.173 55.778 56.329 -0.630 0.000 2.250 472 c CB 0.854 42.928 42.510 -0.727 0.000 2.584 472 c HN 0.982 nan 8.230 nan 0.000 0.589 473 S N 1.899 117.453 115.700 -0.243 0.000 2.701 473 S HA 0.543 5.012 4.470 -0.002 0.000 0.242 473 S C 0.199 174.769 174.600 -0.050 0.000 1.025 473 S CA 0.434 58.573 58.200 -0.102 0.000 1.016 473 S CB 0.302 63.483 63.200 -0.031 0.000 0.977 473 S HN 1.534 nan 8.310 nan 0.000 0.546 474 G N 1.771 110.522 108.800 -0.083 0.000 2.369 474 G HA2 0.156 4.115 3.960 -0.002 0.000 0.307 474 G HA3 0.156 4.115 3.960 -0.002 0.000 0.307 474 G C -3.122 171.760 174.900 -0.030 0.000 1.327 474 G CA -0.771 44.316 45.100 -0.022 0.000 0.963 474 G HN -0.131 nan 8.290 nan 0.000 0.590 475 P HA 0.136 nan 4.420 nan 0.000 0.223 475 P C 1.505 178.803 177.300 -0.003 0.000 1.151 475 P CA 1.630 64.753 63.100 0.037 0.000 0.787 475 P CB 0.123 31.845 31.700 0.038 0.000 0.788 476 G N -0.311 108.417 108.800 -0.120 0.000 2.508 476 G HA2 0.374 4.333 3.960 -0.002 0.000 0.278 476 G HA3 0.374 4.333 3.960 -0.002 0.000 0.278 476 G C -0.534 174.076 174.900 -0.483 0.000 1.389 476 G CA -0.667 44.257 45.100 -0.294 0.000 1.050 476 G HN 0.029 nan 8.290 nan 0.000 0.522 477 L N 1.178 122.058 121.223 -0.572 0.000 2.453 477 L HA 0.208 4.547 4.340 -0.002 0.000 0.272 477 L C -1.933 174.813 176.870 -0.207 0.000 1.182 477 L CA -1.387 53.142 54.840 -0.519 0.000 0.858 477 L CB 0.337 42.169 42.059 -0.379 0.000 1.120 477 L HN 0.206 nan 8.230 nan 0.000 0.474 478 P HA -0.131 nan 4.420 nan 0.000 0.257 478 P C -0.744 176.542 177.300 -0.024 0.000 1.144 478 P CA 0.625 63.704 63.100 -0.035 0.000 0.761 478 P CB 0.257 32.072 31.700 0.192 0.000 0.734 479 L N 5.872 126.982 121.223 -0.187 0.000 2.401 479 L HA 0.335 4.674 4.340 -0.002 0.000 0.263 479 L C -1.263 175.511 176.870 -0.160 0.000 1.004 479 L CA -0.799 53.982 54.840 -0.098 0.000 0.881 479 L CB 0.420 42.408 42.059 -0.117 0.000 1.219 479 L HN 0.258 nan 8.230 nan 0.000 0.441 480 Y N 3.090 123.350 120.300 -0.068 0.000 2.477 480 Y HA 0.377 4.926 4.550 -0.002 0.000 0.349 480 Y C 1.232 177.026 175.900 -0.176 0.000 0.977 480 Y CA -0.306 57.731 58.100 -0.105 0.000 1.214 480 Y CB 1.011 39.398 38.460 -0.122 0.000 1.124 480 Y HN 0.538 nan 8.280 nan 0.000 0.521 481 T N 1.508 116.060 114.554 -0.004 0.000 2.919 481 T HA 0.722 5.071 4.350 -0.002 0.000 0.282 481 T C -1.038 173.625 174.700 -0.062 0.000 1.020 481 T CA -1.034 61.036 62.100 -0.049 0.000 0.994 481 T CB 1.946 70.857 68.868 0.071 0.000 1.180 481 T HN 0.403 nan 8.240 nan 0.000 0.566 482 L N 1.380 122.496 121.223 -0.180 0.000 2.493 482 L HA 0.555 4.894 4.340 -0.002 0.000 0.265 482 L C -1.642 175.006 176.870 -0.369 0.000 0.954 482 L CA -0.475 54.275 54.840 -0.151 0.000 0.844 482 L CB 1.986 43.934 42.059 -0.185 0.000 1.302 482 L HN 0.928 nan 8.230 nan 0.000 0.405 483 H N 0.798 119.620 119.070 -0.414 0.000 2.931 483 H HA 0.670 5.225 4.556 -0.002 0.000 0.331 483 H C -0.530 174.564 175.328 -0.388 0.000 1.273 483 H CA -0.578 55.151 56.048 -0.532 0.000 1.171 483 H CB 2.011 31.194 29.762 -0.966 0.000 1.898 483 H HN 0.460 nan 8.280 nan 0.000 0.562 484 S N -0.603 115.036 115.700 -0.100 0.000 2.532 484 S HA 0.330 4.799 4.470 -0.002 0.000 0.299 484 S C 0.156 174.776 174.600 0.032 0.000 1.105 484 S CA -0.501 57.717 58.200 0.029 0.000 1.018 484 S CB 1.702 64.999 63.200 0.161 0.000 1.021 484 S HN 0.540 nan 8.310 nan 0.000 0.483 485 S N 2.708 118.456 115.700 0.081 0.000 2.368 485 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 485 S C 2.011 176.660 174.600 0.082 0.000 1.029 485 S CA 1.228 59.542 58.200 0.189 0.000 0.988 485 S CB -0.983 62.308 63.200 0.152 0.000 0.838 485 S HN 0.802 nan 8.310 nan 0.000 0.462 486 V N 2.572 122.492 119.914 0.010 0.000 2.308 486 V HA -0.331 3.788 4.120 -0.002 0.000 0.251 486 V C 0.425 176.543 176.094 0.041 0.000 1.055 486 V CA 2.205 64.516 62.300 0.017 0.000 1.105 486 V CB -1.643 30.173 31.823 -0.012 0.000 0.785 486 V HN 0.859 nan 8.190 nan 0.000 0.479 487 N N -0.976 117.742 118.700 0.031 0.000 2.478 487 N HA 0.320 5.058 4.740 -0.002 0.000 0.291 487 N C -1.719 173.809 175.510 0.029 0.000 1.090 487 N CA -0.558 52.508 53.050 0.025 0.000 0.911 487 N CB 0.761 39.262 38.487 0.023 0.000 1.546 487 N HN 0.268 nan 8.380 nan 0.000 0.500 488 D N 1.519 121.940 120.400 0.035 0.000 2.359 488 D HA -0.043 4.596 4.640 -0.002 0.000 0.273 488 D C -0.421 175.912 176.300 0.056 0.000 1.362 488 D CA 0.724 54.769 54.000 0.073 0.000 1.010 488 D CB 0.683 41.539 40.800 0.093 0.000 1.090 488 D HN 0.445 nan 8.370 nan 0.000 0.521 489 K N 1.197 121.619 120.400 0.036 0.000 2.339 489 K HA 0.377 4.696 4.320 -0.002 0.000 0.264 489 K C 0.193 176.751 176.600 -0.070 0.000 0.986 489 K CA -0.748 55.536 56.287 -0.004 0.000 0.866 489 K CB 1.265 33.759 32.500 -0.011 0.000 1.103 489 K HN 0.268 nan 8.250 nan 0.000 0.441 490 G N 5.032 113.763 108.800 -0.115 0.000 2.588 490 G HA2 0.091 4.049 3.960 -0.002 0.000 0.297 490 G HA3 0.091 4.049 3.960 -0.002 0.000 0.297 490 G C 0.744 175.454 174.900 -0.316 0.000 0.874 490 G CA -0.291 44.577 45.100 -0.387 0.000 1.607 490 G HN 0.755 nan 8.290 nan 0.000 0.486 491 L N 1.169 122.190 121.223 -0.337 0.000 2.017 491 L HA 0.085 4.423 4.340 -0.002 0.000 0.208 491 L C 1.678 178.435 176.870 -0.188 0.000 1.073 491 L CA 1.158 55.874 54.840 -0.206 0.000 0.745 491 L CB 0.007 41.967 42.059 -0.165 0.000 0.894 491 L HN 0.480 nan 8.230 nan 0.000 0.432 492 R N -1.435 118.918 120.500 -0.245 0.000 2.633 492 R HA 0.304 4.643 4.340 -0.002 0.000 0.256 492 R C -1.528 174.650 176.300 -0.204 0.000 1.131 492 R CA -0.485 55.508 56.100 -0.179 0.000 0.994 492 R CB 1.576 31.792 30.300 -0.140 0.000 1.261 492 R HN -0.262 nan 8.270 nan 0.000 0.446 493 V N 6.049 125.872 119.914 -0.152 0.000 2.614 493 V HA 0.148 4.267 4.120 -0.002 0.000 0.291 493 V C 1.015 176.995 176.094 -0.190 0.000 1.049 493 V CA 0.158 62.372 62.300 -0.144 0.000 1.038 493 V CB 1.413 33.183 31.823 -0.088 0.000 0.980 493 V HN 0.733 nan 8.190 nan 0.000 0.481 494 L N 2.392 123.443 121.223 -0.286 0.000 2.500 494 L HA 0.436 4.775 4.340 -0.002 0.000 0.219 494 L C 0.470 177.133 176.870 -0.346 0.000 1.057 494 L CA 0.360 54.874 54.840 -0.542 0.000 0.854 494 L CB 0.355 41.691 42.059 -1.205 0.000 1.078 494 L HN 0.658 nan 8.230 nan 0.000 0.480 495 E N 0.046 120.166 120.200 -0.134 0.000 2.388 495 E HA 0.109 4.457 4.350 -0.002 0.000 0.289 495 E C -1.201 175.450 176.600 0.086 0.000 0.944 495 E CA -0.214 56.201 56.400 0.025 0.000 0.792 495 E CB 1.219 30.956 29.700 0.062 0.000 1.239 495 E HN 0.140 nan 8.360 nan 0.000 0.412 496 D N 3.349 123.784 120.400 0.058 0.000 2.500 496 D HA 0.088 4.727 4.640 -0.002 0.000 0.217 496 D C -0.373 175.948 176.300 0.035 0.000 1.159 496 D CA -0.128 53.895 54.000 0.039 0.000 0.828 496 D CB -0.017 40.785 40.800 0.003 0.000 1.039 496 D HN 0.509 nan 8.370 nan 0.000 0.512 497 N N 0.974 119.710 118.700 0.060 0.000 2.714 497 N HA -0.242 4.497 4.740 -0.002 0.000 0.250 497 N C 1.295 176.821 175.510 0.025 0.000 1.117 497 N CA 0.941 54.023 53.050 0.053 0.000 0.719 497 N CB -1.494 37.025 38.487 0.053 0.000 1.081 497 N HN 0.505 nan 8.380 nan 0.000 0.557 498 S N -0.288 115.425 115.700 0.022 0.000 2.365 498 S HA -0.207 4.262 4.470 -0.002 0.000 0.225 498 S C 2.149 176.765 174.600 0.028 0.000 1.039 498 S CA 1.546 59.754 58.200 0.014 0.000 1.033 498 S CB -0.469 62.740 63.200 0.015 0.000 0.887 498 S HN 0.527 nan 8.310 nan 0.000 0.447 499 A N 2.294 125.141 122.820 0.044 0.000 1.873 499 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 499 A C 2.397 180.028 177.584 0.078 0.000 1.193 499 A CA 1.791 53.863 52.037 0.059 0.000 0.629 499 A CB -1.029 18.009 19.000 0.064 0.000 0.826 499 A HN 0.582 nan 8.150 nan 0.000 0.447 500 L N -0.261 121.014 121.223 0.086 0.000 2.109 500 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 500 L C 2.132 179.037 176.870 0.059 0.000 1.086 500 L CA 2.813 57.721 54.840 0.113 0.000 0.760 500 L CB -0.885 41.254 42.059 0.133 0.000 0.910 500 L HN 0.603 nan 8.230 nan 0.000 0.437 501 D N 0.190 120.598 120.400 0.014 0.000 2.149 501 D HA -0.276 4.363 4.640 -0.002 0.000 0.198 501 D C 2.288 178.584 176.300 -0.006 0.000 0.990 501 D CA 1.839 55.823 54.000 -0.027 0.000 0.839 501 D CB 0.012 40.784 40.800 -0.046 0.000 0.948 501 D HN 0.438 nan 8.370 nan 0.000 0.460 502 K N 0.236 120.648 120.400 0.020 0.000 2.002 502 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 502 K C 2.207 178.837 176.600 0.050 0.000 1.048 502 K CA 1.349 57.655 56.287 0.031 0.000 0.930 502 K CB -0.561 31.962 32.500 0.038 0.000 0.714 502 K HN 0.233 nan 8.250 nan 0.000 0.438 503 M N 1.224 120.876 119.600 0.087 0.000 2.082 503 M HA -0.176 4.303 4.480 -0.002 0.000 0.258 503 M C 2.368 178.698 176.300 0.050 0.000 1.071 503 M CA 1.833 57.219 55.300 0.143 0.000 1.103 503 M CB -0.546 32.227 32.600 0.289 0.000 1.307 503 M HN 0.124 nan 8.290 nan 0.000 0.409 504 L N -0.331 120.867 121.223 -0.041 0.000 2.551 504 L HA -0.219 4.120 4.340 -0.002 0.000 0.230 504 L C 2.286 179.117 176.870 -0.065 0.000 1.163 504 L CA 0.802 55.559 54.840 -0.138 0.000 0.826 504 L CB -0.552 41.436 42.059 -0.118 0.000 0.943 504 L HN 0.412 nan 8.230 nan 0.000 0.452 505 Q N -0.465 119.324 119.800 -0.019 0.000 2.230 505 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 505 Q C 1.723 177.734 176.000 0.018 0.000 0.963 505 Q CA 0.793 56.594 55.803 -0.003 0.000 0.866 505 Q CB 0.170 28.911 28.738 0.005 0.000 0.931 505 Q HN 0.430 nan 8.270 nan 0.000 0.452 506 N N -0.682 118.039 118.700 0.036 0.000 2.515 506 N HA -0.013 4.726 4.740 -0.002 0.000 0.185 506 N C -0.617 174.934 175.510 0.068 0.000 1.109 506 N CA 0.320 53.407 53.050 0.063 0.000 0.903 506 N CB 0.554 39.097 38.487 0.093 0.000 0.969 506 N HN -0.020 nan 8.380 nan 0.000 0.450 507 V N 1.354 121.287 119.914 0.032 0.000 2.483 507 V HA 0.190 4.309 4.120 -0.002 0.000 0.295 507 V C 0.365 176.478 176.094 0.032 0.000 1.035 507 V CA -0.735 61.592 62.300 0.044 0.000 0.896 507 V CB 1.946 33.762 31.823 -0.011 0.000 0.986 507 V HN 0.024 nan 8.190 nan 0.000 0.447 508 Q N 4.257 124.095 119.800 0.064 0.000 2.815 508 Q HA 0.232 4.571 4.340 -0.002 0.000 0.235 508 Q C -0.199 175.805 176.000 0.006 0.000 1.354 508 Q CA -0.249 55.569 55.803 0.026 0.000 0.953 508 Q CB 0.178 28.971 28.738 0.093 0.000 1.613 508 Q HN 0.537 nan 8.270 nan 0.000 0.572 509 M N 2.679 122.262 119.600 -0.029 0.000 2.245 509 M HA 0.208 4.687 4.480 -0.002 0.000 0.330 509 M C -2.031 174.233 176.300 -0.060 0.000 1.098 509 M CA -2.410 52.865 55.300 -0.042 0.000 1.172 509 M CB -0.465 32.106 32.600 -0.049 0.000 1.467 509 M HN 0.237 nan 8.290 nan 0.000 0.454 510 P HA 0.233 nan 4.420 nan 0.000 0.276 510 P C -0.826 176.424 177.300 -0.083 0.000 1.252 510 P CA -0.524 62.528 63.100 -0.080 0.000 0.802 510 P CB 0.431 32.074 31.700 -0.095 0.000 1.035 511 S N -0.117 115.521 115.700 -0.104 0.000 2.593 511 S HA 0.538 5.007 4.470 -0.002 0.000 0.297 511 S C -0.502 174.027 174.600 -0.119 0.000 1.112 511 S CA -0.815 57.323 58.200 -0.104 0.000 1.043 511 S CB 1.393 64.518 63.200 -0.125 0.000 1.054 511 S HN 0.421 nan 8.310 nan 0.000 0.516 512 K N 1.334 121.687 120.400 -0.078 0.000 2.358 512 K HA 0.349 4.668 4.320 -0.002 0.000 0.260 512 K C -1.005 175.561 176.600 -0.056 0.000 0.956 512 K CA -0.617 55.635 56.287 -0.058 0.000 0.834 512 K CB 0.925 33.419 32.500 -0.010 0.000 1.102 512 K HN 0.540 nan 8.250 nan 0.000 0.431 513 K N 4.282 124.645 120.400 -0.063 0.000 2.123 513 K HA 0.374 4.693 4.320 -0.002 0.000 0.259 513 K C -0.907 175.700 176.600 0.010 0.000 0.960 513 K CA -0.621 55.640 56.287 -0.044 0.000 0.872 513 K CB 1.141 33.596 32.500 -0.074 0.000 1.079 513 K HN 0.623 nan 8.250 nan 0.000 0.440 514 L N 3.602 124.820 121.223 -0.009 0.000 2.435 514 L HA 0.191 4.530 4.340 -0.002 0.000 0.259 514 L C -0.738 176.113 176.870 -0.031 0.000 1.563 514 L CA -0.070 54.783 54.840 0.022 0.000 0.789 514 L CB 0.615 42.765 42.059 0.152 0.000 0.989 514 L HN 0.694 nan 8.230 nan 0.000 0.522 515 D N 1.015 121.159 120.400 -0.426 0.000 2.390 515 D HA 0.589 5.228 4.640 -0.002 0.000 0.279 515 D C -0.734 175.061 176.300 -0.840 0.000 1.193 515 D CA 0.463 54.129 54.000 -0.556 0.000 1.112 515 D CB 0.859 41.356 40.800 -0.505 0.000 1.182 515 D HN 0.205 nan 8.370 nan 0.000 0.569 516 F N -1.129 118.361 119.950 -0.767 0.000 2.719 516 F HA 0.466 4.992 4.527 -0.002 0.000 0.309 516 F C -1.548 174.258 175.800 0.010 0.000 1.138 516 F CA -1.286 56.352 58.000 -0.603 0.000 0.943 516 F CB 0.480 38.595 39.000 -1.476 0.000 1.304 516 F HN 0.220 nan 8.300 nan 0.000 0.445 517 I N 0.060 120.884 120.570 0.425 0.000 2.846 517 I HA 0.748 4.917 4.170 -0.002 0.000 0.307 517 I C -1.251 175.122 176.117 0.427 0.000 1.053 517 I CA -1.259 60.246 61.300 0.343 0.000 1.050 517 I CB 2.272 40.442 38.000 0.282 0.000 1.239 517 I HN 0.676 nan 8.210 nan 0.000 0.439 518 I N 3.436 124.188 120.570 0.302 0.000 2.353 518 I HA 0.294 4.463 4.170 -0.002 0.000 0.293 518 I C 0.413 176.692 176.117 0.270 0.000 0.992 518 I CA -0.207 61.262 61.300 0.281 0.000 1.268 518 I CB 1.737 39.852 38.000 0.192 0.000 1.387 518 I HN 0.647 nan 8.210 nan 0.000 0.478 519 L N 4.815 126.254 121.223 0.360 0.000 2.588 519 L HA 0.202 4.540 4.340 -0.002 0.000 0.194 519 L C 1.360 178.337 176.870 0.180 0.000 1.070 519 L CA 0.284 55.277 54.840 0.254 0.000 0.852 519 L CB -0.064 42.139 42.059 0.240 0.000 1.199 519 L HN 0.607 nan 8.230 nan 0.000 0.486 520 N N -0.122 118.712 118.700 0.222 0.000 2.648 520 N HA -0.017 4.722 4.740 -0.002 0.000 0.234 520 N C 0.791 176.361 175.510 0.100 0.000 1.034 520 N CA 0.811 53.937 53.050 0.126 0.000 1.205 520 N CB 0.495 39.045 38.487 0.104 0.000 1.573 520 N HN 0.020 nan 8.380 nan 0.000 0.615 521 E N -0.396 119.855 120.200 0.084 0.000 2.601 521 E HA 0.225 4.574 4.350 -0.002 0.000 0.219 521 E C -0.853 175.763 176.600 0.028 0.000 0.964 521 E CA -0.001 56.431 56.400 0.053 0.000 1.050 521 E CB 0.713 30.431 29.700 0.029 0.000 1.068 521 E HN 0.192 nan 8.360 nan 0.000 0.496 522 T N 1.199 115.765 114.554 0.019 0.000 2.889 522 T HA 0.326 4.675 4.350 -0.002 0.000 0.291 522 T C -0.215 174.345 174.700 -0.234 0.000 0.995 522 T CA -0.611 61.377 62.100 -0.185 0.000 1.092 522 T CB 1.227 69.856 68.868 -0.399 0.000 0.954 522 T HN -0.074 nan 8.240 nan 0.000 0.506 523 K N 2.338 122.556 120.400 -0.304 0.000 2.258 523 K HA 0.471 4.790 4.320 -0.002 0.000 0.284 523 K C -1.085 175.310 176.600 -0.341 0.000 1.051 523 K CA -0.328 55.853 56.287 -0.176 0.000 0.923 523 K CB 0.597 32.921 32.500 -0.293 0.000 1.046 523 K HN 0.452 nan 8.250 nan 0.000 0.474 524 F N 1.275 121.338 119.950 0.188 0.000 2.520 524 F HA 0.373 4.899 4.527 -0.002 0.000 0.322 524 F C -0.397 175.472 175.800 0.114 0.000 1.103 524 F CA -0.991 57.089 58.000 0.133 0.000 0.926 524 F CB 1.088 40.087 39.000 -0.002 0.000 1.154 524 F HN 0.425 nan 8.300 nan 0.000 0.453 525 W N 2.953 124.303 121.300 0.083 0.000 2.449 525 W HA 0.544 5.203 4.660 -0.002 0.000 0.331 525 W C -0.730 175.884 176.519 0.158 0.000 1.119 525 W CA -0.888 56.541 57.345 0.139 0.000 1.240 525 W CB 0.793 30.302 29.460 0.082 0.000 1.251 525 W HN 0.451 nan 8.180 nan 0.000 0.576 526 Y N 0.060 120.641 120.300 0.468 0.000 2.581 526 Y HA 0.666 5.214 4.550 -0.002 0.000 0.345 526 Y C -0.775 175.370 175.900 0.410 0.000 1.036 526 Y CA -1.704 56.710 58.100 0.524 0.000 1.042 526 Y CB 1.223 40.166 38.460 0.806 0.000 1.289 526 Y HN 0.572 nan 8.280 nan 0.000 0.471 527 Q N 2.852 122.974 119.800 0.537 0.000 2.433 527 Q HA 0.760 5.099 4.340 -0.002 0.000 0.279 527 Q C -1.693 174.508 176.000 0.335 0.000 1.105 527 Q CA -1.228 54.770 55.803 0.325 0.000 0.815 527 Q CB 3.237 32.102 28.738 0.212 0.000 1.403 527 Q HN 0.878 nan 8.270 nan 0.000 0.435 528 M N 2.340 122.049 119.600 0.182 0.000 2.165 528 M HA 0.346 4.825 4.480 -0.002 0.000 0.283 528 M C -1.438 174.843 176.300 -0.031 0.000 0.978 528 M CA -0.843 54.488 55.300 0.052 0.000 0.948 528 M CB 2.053 34.659 32.600 0.009 0.000 1.599 528 M HN 0.643 nan 8.290 nan 0.000 0.450 529 I N 4.730 125.278 120.570 -0.037 0.000 2.347 529 I HA 0.225 4.394 4.170 -0.002 0.000 0.294 529 I C -0.396 175.647 176.117 -0.123 0.000 1.090 529 I CA 0.255 61.508 61.300 -0.078 0.000 1.314 529 I CB 0.081 38.042 38.000 -0.064 0.000 1.423 529 I HN 0.519 nan 8.210 nan 0.000 0.503 530 L N 8.911 130.024 121.223 -0.184 0.000 2.343 530 L HA 0.521 4.860 4.340 -0.002 0.000 0.275 530 L C -2.168 174.623 176.870 -0.132 0.000 1.056 530 L CA -1.939 52.743 54.840 -0.264 0.000 0.804 530 L CB 0.965 42.682 42.059 -0.570 0.000 1.203 530 L HN 0.326 nan 8.230 nan 0.000 0.440 531 P HA 0.157 nan 4.420 nan 0.000 0.275 531 P C -2.481 174.863 177.300 0.074 0.000 1.228 531 P CA -1.286 61.838 63.100 0.040 0.000 0.786 531 P CB -0.118 31.648 31.700 0.110 0.000 0.927 532 P HA -0.057 nan 4.420 nan 0.000 0.270 532 P C -0.411 176.904 177.300 0.025 0.000 1.227 532 P CA 0.293 63.353 63.100 -0.066 0.000 0.788 532 P CB -0.302 31.333 31.700 -0.107 0.000 0.926 533 H N -2.636 116.486 119.070 0.085 0.000 2.415 533 H HA -0.223 4.332 4.556 -0.002 0.000 0.323 533 H C 0.063 175.458 175.328 0.112 0.000 1.035 533 H CA 0.030 56.127 56.048 0.082 0.000 1.098 533 H CB -2.416 27.379 29.762 0.055 0.000 1.575 533 H HN 0.293 nan 8.280 nan 0.000 0.387 534 F N 1.767 121.727 119.950 0.018 0.000 2.563 534 F HA 0.156 4.682 4.527 -0.002 0.000 0.363 534 F C 0.590 176.415 175.800 0.041 0.000 1.123 534 F CA -0.076 57.904 58.000 -0.033 0.000 1.307 534 F CB 0.602 39.487 39.000 -0.193 0.000 1.115 534 F HN 0.368 nan 8.300 nan 0.000 0.592 535 D N 5.452 125.511 120.400 -0.569 0.000 2.421 535 D HA 0.111 4.750 4.640 -0.002 0.000 0.254 535 D C 0.532 176.536 176.300 -0.493 0.000 1.238 535 D CA -0.563 53.235 54.000 -0.337 0.000 0.919 535 D CB 0.843 41.573 40.800 -0.116 0.000 1.152 535 D HN 0.608 nan 8.370 nan 0.000 0.552 536 K N 1.958 122.149 120.400 -0.348 0.000 2.442 536 K HA -0.144 4.175 4.320 -0.002 0.000 0.199 536 K C 1.217 177.845 176.600 0.046 0.000 1.044 536 K CA 1.107 57.331 56.287 -0.105 0.000 0.941 536 K CB 0.037 32.587 32.500 0.083 0.000 0.759 536 K HN 0.215 nan 8.250 nan 0.000 0.472 537 S N 0.286 115.978 115.700 -0.013 0.000 2.387 537 S HA -0.029 4.440 4.470 -0.002 0.000 0.226 537 S C 0.854 175.442 174.600 -0.021 0.000 1.026 537 S CA 0.250 58.450 58.200 -0.000 0.000 0.972 537 S CB 0.037 63.224 63.200 -0.020 0.000 0.814 537 S HN 0.243 nan 8.310 nan 0.000 0.477 538 K N 1.167 121.523 120.400 -0.074 0.000 2.117 538 K HA 0.330 4.649 4.320 -0.002 0.000 0.240 538 K C -0.594 175.916 176.600 -0.150 0.000 1.031 538 K CA -0.087 56.086 56.287 -0.191 0.000 0.909 538 K CB 0.544 32.800 32.500 -0.405 0.000 1.097 538 K HN 0.197 nan 8.250 nan 0.000 0.492 539 K N 1.345 121.581 120.400 -0.273 0.000 2.323 539 K HA 0.307 4.626 4.320 -0.002 0.000 0.259 539 K C -1.263 175.175 176.600 -0.271 0.000 0.947 539 K CA -0.446 55.749 56.287 -0.154 0.000 0.819 539 K CB 1.076 33.514 32.500 -0.104 0.000 1.109 539 K HN 0.341 nan 8.250 nan 0.000 0.429 540 Y N 2.626 122.892 120.300 -0.058 0.000 2.446 540 Y HA 0.317 4.866 4.550 -0.002 0.000 0.345 540 Y C -2.085 173.714 175.900 -0.168 0.000 0.984 540 Y CA -2.503 55.554 58.100 -0.072 0.000 1.058 540 Y CB 1.544 40.040 38.460 0.059 0.000 1.220 540 Y HN 0.471 nan 8.280 nan 0.000 0.455 541 P HA 0.115 nan 4.420 nan 0.000 0.271 541 P C -0.999 176.154 177.300 -0.246 0.000 1.216 541 P CA 0.015 62.829 63.100 -0.477 0.000 0.771 541 P CB 1.452 32.645 31.700 -0.844 0.000 0.864 542 L N 4.179 125.269 121.223 -0.223 0.000 2.343 542 L HA 0.428 4.767 4.340 -0.002 0.000 0.278 542 L C -0.500 176.478 176.870 0.179 0.000 0.996 542 L CA -0.979 53.845 54.840 -0.027 0.000 0.831 542 L CB 1.193 43.203 42.059 -0.082 0.000 1.232 542 L HN 0.288 nan 8.230 nan 0.000 0.413 543 L N 6.190 127.554 121.223 0.236 0.000 2.272 543 L HA 0.386 4.725 4.340 -0.002 0.000 0.289 543 L C -0.902 176.166 176.870 0.330 0.000 1.032 543 L CA -0.531 54.523 54.840 0.356 0.000 0.810 543 L CB 1.531 43.769 42.059 0.297 0.000 1.205 543 L HN 0.624 nan 8.230 nan 0.000 0.422 544 L N 5.537 127.017 121.223 0.429 0.000 2.268 544 L HA 0.233 4.572 4.340 -0.002 0.000 0.289 544 L C -0.475 176.662 176.870 0.445 0.000 1.064 544 L CA -0.247 54.847 54.840 0.424 0.000 0.824 544 L CB 0.996 43.371 42.059 0.526 0.000 1.202 544 L HN 0.613 nan 8.230 nan 0.000 0.433 545 D N 4.626 125.275 120.400 0.416 0.000 2.380 545 D HA 0.232 4.871 4.640 -0.002 0.000 0.230 545 D C -0.690 175.760 176.300 0.250 0.000 1.154 545 D CA -0.118 54.111 54.000 0.382 0.000 0.859 545 D CB 1.232 42.317 40.800 0.475 0.000 1.045 545 D HN 0.125 nan 8.370 nan 0.000 0.495 546 V N 5.255 125.249 119.914 0.134 0.000 2.581 546 V HA 0.263 4.382 4.120 -0.002 0.000 0.303 546 V C -0.025 176.196 176.094 0.211 0.000 1.041 546 V CA -0.615 61.799 62.300 0.190 0.000 0.907 546 V CB 1.581 33.504 31.823 0.165 0.000 0.994 546 V HN 0.583 nan 8.190 nan 0.000 0.442 547 Y N 3.329 123.719 120.300 0.149 0.000 3.011 547 Y HA 0.500 5.049 4.550 -0.002 0.000 0.231 547 Y C 1.691 177.743 175.900 0.254 0.000 0.983 547 Y CA 1.052 59.261 58.100 0.181 0.000 1.429 547 Y CB 0.009 38.556 38.460 0.145 0.000 1.491 547 Y HN 0.715 nan 8.280 nan 0.000 0.444 548 A N 0.898 123.824 122.820 0.176 0.000 2.945 548 A HA -0.200 4.119 4.320 -0.002 0.000 0.263 548 A C 1.212 178.658 177.584 -0.230 0.000 1.293 548 A CA 1.100 53.188 52.037 0.085 0.000 0.944 548 A CB -2.495 16.628 19.000 0.205 0.000 1.093 548 A HN 0.968 nan 8.150 nan 0.000 0.786 549 G N -0.745 107.576 108.800 -0.799 0.000 2.590 549 G HA2 0.407 4.366 3.960 -0.002 0.000 0.276 549 G HA3 0.407 4.366 3.960 -0.002 0.000 0.276 549 G C -2.210 172.267 174.900 -0.704 0.000 1.337 549 G CA -0.167 43.938 45.100 -1.659 0.000 1.030 549 G HN 0.429 nan 8.290 nan 0.000 0.534 550 P HA 0.227 nan 4.420 nan 0.000 0.281 550 P C 0.254 177.506 177.300 -0.079 0.000 1.252 550 P CA -0.224 62.657 63.100 -0.366 0.000 0.778 550 P CB 1.162 32.348 31.700 -0.857 0.000 0.895 551 C N 2.185 121.462 119.300 -0.039 0.000 4.497 551 C HA -0.134 4.325 4.460 -0.002 0.000 0.292 551 C C 0.871 175.931 174.990 0.116 0.000 1.366 551 C CA 1.159 60.116 59.018 -0.102 0.000 1.987 551 C CB -2.804 24.707 27.740 -0.382 0.000 1.241 551 C HN 0.786 nan 8.230 nan 0.000 0.788 552 S N -0.025 115.785 115.700 0.185 0.000 2.652 552 S HA 0.619 5.088 4.470 -0.002 0.000 0.270 552 S C -0.599 174.197 174.600 0.327 0.000 1.243 552 S CA 0.095 58.494 58.200 0.331 0.000 0.999 552 S CB 1.722 65.147 63.200 0.376 0.000 0.973 552 S HN 0.891 nan 8.310 nan 0.000 0.544 553 Q N -0.041 119.974 119.800 0.359 0.000 2.374 553 Q HA 0.374 4.713 4.340 -0.002 0.000 0.250 553 Q C -0.864 175.283 176.000 0.245 0.000 0.918 553 Q CA -0.565 55.426 55.803 0.313 0.000 0.778 553 Q CB 0.971 29.933 28.738 0.372 0.000 1.328 553 Q HN 0.613 nan 8.270 nan 0.000 0.445 554 K N 1.509 122.054 120.400 0.241 0.000 2.358 554 K HA 0.361 4.680 4.320 -0.002 0.000 0.200 554 K C -0.492 176.240 176.600 0.219 0.000 1.030 554 K CA 0.317 56.737 56.287 0.223 0.000 1.097 554 K CB 1.594 34.254 32.500 0.267 0.000 0.862 554 K HN 0.485 nan 8.250 nan 0.000 0.534 555 A N 2.660 125.613 122.820 0.221 0.000 2.508 555 A HA 0.371 4.690 4.320 -0.002 0.000 0.336 555 A C -0.698 176.985 177.584 0.166 0.000 1.360 555 A CA -0.637 51.537 52.037 0.229 0.000 0.841 555 A CB 0.023 19.210 19.000 0.312 0.000 1.136 555 A HN 0.201 nan 8.150 nan 0.000 0.489 556 D N -0.078 120.393 120.400 0.119 0.000 2.727 556 D HA 0.489 5.128 4.640 -0.002 0.000 0.264 556 D C 0.699 177.037 176.300 0.063 0.000 1.101 556 D CA 0.287 54.337 54.000 0.085 0.000 1.122 556 D CB 0.380 41.209 40.800 0.048 0.000 1.390 556 D HN 0.126 nan 8.370 nan 0.000 0.606 557 T N -2.671 111.923 114.554 0.067 0.000 3.145 557 T HA 0.296 4.645 4.350 -0.002 0.000 0.255 557 T C 0.469 175.151 174.700 -0.031 0.000 1.039 557 T CA -0.424 61.713 62.100 0.061 0.000 0.928 557 T CB -0.697 68.251 68.868 0.134 0.000 1.029 557 T HN 0.249 nan 8.240 nan 0.000 0.554 558 V N 2.586 122.375 119.914 -0.208 0.000 2.715 558 V HA 0.311 4.430 4.120 -0.002 0.000 0.299 558 V C 0.142 176.197 176.094 -0.065 0.000 1.054 558 V CA -0.929 61.208 62.300 -0.272 0.000 1.077 558 V CB -0.061 31.466 31.823 -0.493 0.000 0.972 558 V HN 0.544 nan 8.190 nan 0.000 0.484 559 F N 5.972 125.839 119.950 -0.139 0.000 2.420 559 F HA 0.576 5.102 4.527 -0.002 0.000 0.352 559 F C 0.385 176.141 175.800 -0.073 0.000 1.108 559 F CA -0.300 57.645 58.000 -0.093 0.000 1.162 559 F CB 0.328 39.281 39.000 -0.079 0.000 1.118 559 F HN 0.404 nan 8.300 nan 0.000 0.510 560 R N 7.020 127.026 120.500 -0.824 0.000 2.575 560 R HA 0.473 4.812 4.340 -0.002 0.000 0.293 560 R C -1.579 174.288 176.300 -0.722 0.000 0.983 560 R CA -0.973 54.757 56.100 -0.616 0.000 0.887 560 R CB 2.070 32.209 30.300 -0.269 0.000 1.184 560 R HN 0.696 nan 8.270 nan 0.000 0.445 561 L N 4.798 125.729 121.223 -0.485 0.000 2.277 561 L HA 0.391 4.730 4.340 -0.002 0.000 0.284 561 L C -0.472 176.406 176.870 0.012 0.000 1.028 561 L CA -0.596 54.065 54.840 -0.297 0.000 0.835 561 L CB 0.521 42.518 42.059 -0.104 0.000 1.215 561 L HN 0.756 nan 8.230 nan 0.000 0.425 562 N N 0.727 119.402 118.700 -0.041 0.000 3.344 562 N HA 0.103 4.842 4.740 -0.002 0.000 0.296 562 N C 0.113 175.391 175.510 -0.386 0.000 1.571 562 N CA -0.920 52.076 53.050 -0.090 0.000 0.844 562 N CB 0.207 38.673 38.487 -0.034 0.000 1.718 562 N HN 0.309 nan 8.380 nan 0.000 0.589 563 W N 0.783 121.405 121.300 -1.131 0.000 2.305 563 W HA -0.026 4.633 4.660 -0.002 0.000 0.308 563 W C 2.087 178.507 176.519 -0.164 0.000 1.226 563 W CA 3.385 60.290 57.345 -0.732 0.000 1.253 563 W CB -0.961 28.127 29.460 -0.621 0.000 1.146 563 W HN 0.738 nan 8.180 nan 0.000 0.507 564 A N -0.713 122.055 122.820 -0.087 0.000 1.978 564 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 564 A C 1.919 179.392 177.584 -0.184 0.000 1.170 564 A CA 2.505 54.442 52.037 -0.167 0.000 0.636 564 A CB -1.320 17.688 19.000 0.012 0.000 0.810 564 A HN 0.327 nan 8.150 nan 0.000 0.448 565 T N -1.205 113.259 114.554 -0.150 0.000 2.720 565 T HA -0.215 4.134 4.350 -0.002 0.000 0.268 565 T C 1.779 176.481 174.700 0.004 0.000 1.037 565 T CA 1.763 63.745 62.100 -0.197 0.000 1.144 565 T CB -0.476 68.099 68.868 -0.488 0.000 0.864 565 T HN 0.671 nan 8.240 nan 0.000 0.444 566 Y N 2.272 122.615 120.300 0.073 0.000 2.070 566 Y HA -0.052 4.497 4.550 -0.002 0.000 0.279 566 Y C 2.026 177.889 175.900 -0.061 0.000 1.134 566 Y CA 0.928 59.111 58.100 0.137 0.000 1.113 566 Y CB -0.947 37.584 38.460 0.118 0.000 0.981 566 Y HN 0.091 nan 8.280 nan 0.000 0.487 567 L N 0.294 120.989 121.223 -0.880 0.000 2.211 567 L HA -0.324 4.015 4.340 -0.002 0.000 0.216 567 L C 2.649 179.267 176.870 -0.421 0.000 1.092 567 L CA 1.434 55.763 54.840 -0.852 0.000 0.767 567 L CB -0.940 40.679 42.059 -0.734 0.000 0.894 567 L HN 0.490 nan 8.230 nan 0.000 0.437 568 A N -1.531 121.131 122.820 -0.264 0.000 1.887 568 A HA -0.117 4.202 4.320 -0.002 0.000 0.212 568 A C 2.461 180.012 177.584 -0.055 0.000 1.198 568 A CA 1.286 53.247 52.037 -0.128 0.000 0.628 568 A CB -0.460 18.473 19.000 -0.113 0.000 0.847 568 A HN 0.303 nan 8.150 nan 0.000 0.449 569 S N -0.862 114.828 115.700 -0.017 0.000 2.345 569 S HA -0.111 4.358 4.470 -0.002 0.000 0.219 569 S C 1.962 176.615 174.600 0.089 0.000 1.031 569 S CA 2.258 60.499 58.200 0.068 0.000 0.984 569 S CB -0.458 62.837 63.200 0.158 0.000 0.874 569 S HN 0.517 nan 8.310 nan 0.000 0.451 570 T N 1.312 115.914 114.554 0.080 0.000 3.009 570 T HA 0.183 4.532 4.350 -0.002 0.000 0.258 570 T C 1.190 175.892 174.700 0.003 0.000 1.063 570 T CA 0.629 62.788 62.100 0.099 0.000 1.139 570 T CB -0.039 69.004 68.868 0.292 0.000 0.890 570 T HN 0.369 nan 8.240 nan 0.000 0.471 571 E N 1.269 121.388 120.200 -0.134 0.000 2.498 571 E HA 0.158 4.507 4.350 -0.002 0.000 0.203 571 E C -0.094 176.495 176.600 -0.018 0.000 1.013 571 E CA -0.133 56.208 56.400 -0.097 0.000 0.927 571 E CB -0.003 29.569 29.700 -0.214 0.000 1.012 571 E HN 0.393 nan 8.360 nan 0.000 0.482 572 N N 1.252 119.964 118.700 0.020 0.000 2.686 572 N HA -0.218 4.521 4.740 -0.002 0.000 0.261 572 N C -0.491 175.105 175.510 0.142 0.000 1.001 572 N CA 0.798 53.925 53.050 0.129 0.000 0.764 572 N CB -1.424 37.184 38.487 0.201 0.000 0.898 572 N HN 0.321 nan 8.380 nan 0.000 0.544 573 I N 1.128 121.714 120.570 0.026 0.000 2.382 573 I HA 0.306 4.475 4.170 -0.002 0.000 0.286 573 I C 0.816 176.927 176.117 -0.011 0.000 1.002 573 I CA -0.747 60.563 61.300 0.016 0.000 1.135 573 I CB 1.261 39.257 38.000 -0.007 0.000 1.288 573 I HN -0.002 nan 8.210 nan 0.000 0.448 574 I N 7.191 127.773 120.570 0.019 0.000 2.483 574 I HA 0.027 4.196 4.170 -0.002 0.000 0.291 574 I C -0.085 176.024 176.117 -0.013 0.000 1.112 574 I CA -0.055 61.236 61.300 -0.015 0.000 1.350 574 I CB 0.348 38.357 38.000 0.016 0.000 1.419 574 I HN 0.238 nan 8.210 nan 0.000 0.523 575 V N 7.527 127.428 119.914 -0.021 0.000 2.353 575 V HA 0.417 4.536 4.120 -0.002 0.000 0.264 575 V C 0.720 176.836 176.094 0.037 0.000 1.049 575 V CA -0.437 61.885 62.300 0.036 0.000 0.896 575 V CB 0.698 32.540 31.823 0.032 0.000 1.025 575 V HN 0.799 nan 8.190 nan 0.000 0.475 576 A N 4.503 127.336 122.820 0.021 0.000 2.295 576 A HA 0.866 5.185 4.320 -0.002 0.000 0.318 576 A C 0.215 177.932 177.584 0.222 0.000 1.134 576 A CA -0.346 51.700 52.037 0.014 0.000 0.827 576 A CB 1.085 19.851 19.000 -0.391 0.000 1.136 576 A HN 0.691 nan 8.150 nan 0.000 0.493 577 S N -0.475 115.421 115.700 0.326 0.000 2.634 577 S HA 0.835 5.304 4.470 -0.002 0.000 0.296 577 S C -1.328 173.644 174.600 0.620 0.000 1.104 577 S CA -0.303 58.149 58.200 0.419 0.000 0.920 577 S CB 1.389 64.792 63.200 0.338 0.000 1.111 577 S HN 0.768 nan 8.310 nan 0.000 0.493 578 F N 1.115 121.309 119.950 0.406 0.000 2.615 578 F HA 0.423 4.949 4.527 -0.002 0.000 0.312 578 F C -1.902 174.114 175.800 0.360 0.000 1.119 578 F CA -0.609 57.651 58.000 0.434 0.000 0.979 578 F CB 1.604 40.840 39.000 0.395 0.000 1.266 578 F HN 0.396 nan 8.300 nan 0.000 0.444 579 D N 4.237 124.451 120.400 -0.311 0.000 2.477 579 D HA 0.440 5.079 4.640 -0.002 0.000 0.239 579 D C 0.269 176.415 176.300 -0.256 0.000 1.102 579 D CA 0.160 54.093 54.000 -0.112 0.000 0.901 579 D CB 1.366 42.218 40.800 0.087 0.000 1.026 579 D HN 0.756 nan 8.370 nan 0.000 0.515 580 G N 0.912 109.671 108.800 -0.069 0.000 2.940 580 G HA2 0.308 4.267 3.960 -0.002 0.000 0.164 580 G HA3 0.308 4.267 3.960 -0.002 0.000 0.164 580 G C 0.034 175.051 174.900 0.195 0.000 1.326 580 G CA -0.738 44.390 45.100 0.046 0.000 1.020 580 G HN 0.263 nan 8.290 nan 0.000 0.586 581 R N -0.469 120.105 120.500 0.123 0.000 2.583 581 R HA 0.325 4.664 4.340 -0.002 0.000 0.274 581 R C 1.300 177.715 176.300 0.191 0.000 0.998 581 R CA 1.457 57.675 56.100 0.196 0.000 1.081 581 R CB 0.231 30.618 30.300 0.144 0.000 0.940 581 R HN 1.136 nan 8.270 nan 0.000 0.413 582 G N 1.259 110.158 108.800 0.165 0.000 2.176 582 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.253 582 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.253 582 G C 0.117 175.051 174.900 0.057 0.000 0.979 582 G CA 0.360 45.535 45.100 0.126 0.000 0.641 582 G HN 0.721 nan 8.290 nan 0.000 0.530 583 S N 0.058 115.802 115.700 0.074 0.000 2.617 583 S HA 0.712 5.181 4.470 -0.002 0.000 0.269 583 S C 0.933 175.510 174.600 -0.038 0.000 1.292 583 S CA 0.247 58.481 58.200 0.056 0.000 1.010 583 S CB 1.901 65.174 63.200 0.121 0.000 0.944 583 S HN 1.563 nan 8.310 nan 0.000 0.536 584 G N -0.668 108.064 108.800 -0.113 0.000 2.557 584 G HA2 0.451 4.410 3.960 -0.002 0.000 0.292 584 G HA3 0.451 4.410 3.960 -0.002 0.000 0.292 584 G C -0.714 174.037 174.900 -0.248 0.000 1.237 584 G CA -0.833 44.002 45.100 -0.441 0.000 0.978 584 G HN 0.971 nan 8.290 nan 0.000 0.498 585 Y N -2.639 117.640 120.300 -0.035 0.000 4.881 585 Y HA -0.239 4.310 4.550 -0.002 0.000 0.241 585 Y C 1.666 177.556 175.900 -0.016 0.000 0.985 585 Y CA 1.286 59.376 58.100 -0.018 0.000 1.976 585 Y CB -1.958 36.511 38.460 0.016 0.000 1.528 585 Y HN 0.533 nan 8.280 nan 0.000 0.581 586 Q N 0.349 120.166 119.800 0.028 0.000 2.159 586 Q HA 0.501 4.840 4.340 -0.002 0.000 0.217 586 Q C 1.020 176.928 176.000 -0.154 0.000 0.818 586 Q CA 0.314 56.134 55.803 0.027 0.000 1.008 586 Q CB 1.512 30.253 28.738 0.004 0.000 1.148 586 Q HN 0.557 nan 8.270 nan 0.000 0.491 587 G N 1.023 109.634 108.800 -0.314 0.000 2.721 587 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.686 587 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.686 587 G C -0.399 174.163 174.900 -0.563 0.000 1.236 587 G CA -0.536 44.162 45.100 -0.670 0.000 0.786 587 G HN 0.153 nan 8.290 nan 0.000 0.616 588 D N 0.141 120.195 120.400 -0.576 0.000 2.292 588 D HA -0.135 4.503 4.640 -0.002 0.000 0.205 588 D C 2.131 178.229 176.300 -0.338 0.000 0.994 588 D CA 1.567 55.233 54.000 -0.557 0.000 0.897 588 D CB 0.114 40.678 40.800 -0.393 0.000 0.907 588 D HN 0.618 nan 8.370 nan 0.000 0.467 589 K N -0.049 120.175 120.400 -0.294 0.000 2.097 589 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 589 K C 2.067 178.612 176.600 -0.093 0.000 1.050 589 K CA 0.636 56.829 56.287 -0.157 0.000 0.938 589 K CB 0.017 32.428 32.500 -0.148 0.000 0.718 589 K HN 0.144 nan 8.250 nan 0.000 0.442 590 I N 0.423 120.923 120.570 -0.116 0.000 2.235 590 I HA -0.219 3.950 4.170 -0.002 0.000 0.241 590 I C 2.609 178.710 176.117 -0.027 0.000 1.085 590 I CA 0.763 62.057 61.300 -0.009 0.000 1.378 590 I CB -0.116 37.895 38.000 0.019 0.000 1.076 590 I HN 0.197 nan 8.210 nan 0.000 0.415 591 M N 0.105 119.600 119.600 -0.175 0.000 2.108 591 M HA -0.247 4.232 4.480 -0.002 0.000 0.261 591 M C 1.855 178.099 176.300 -0.092 0.000 1.066 591 M CA 1.897 57.068 55.300 -0.214 0.000 1.107 591 M CB -0.201 32.111 32.600 -0.480 0.000 1.356 591 M HN 0.256 nan 8.290 nan 0.000 0.406 592 H N -0.445 118.553 119.070 -0.120 0.000 2.539 592 H HA 0.299 4.854 4.556 -0.002 0.000 0.269 592 H C 1.776 177.162 175.328 0.098 0.000 0.980 592 H CA 0.692 56.701 56.048 -0.065 0.000 1.152 592 H CB -0.322 29.304 29.762 -0.227 0.000 1.407 592 H HN 0.498 nan 8.280 nan 0.000 0.564 593 A N 0.440 123.392 122.820 0.220 0.000 2.125 593 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 593 A C 2.031 179.884 177.584 0.449 0.000 1.156 593 A CA 0.922 53.120 52.037 0.268 0.000 0.671 593 A CB -0.310 18.781 19.000 0.152 0.000 0.794 593 A HN 0.225 nan 8.150 nan 0.000 0.459 594 I N -0.517 120.273 120.570 0.366 0.000 3.860 594 I HA 0.080 4.249 4.170 -0.002 0.000 0.319 594 I C 0.643 176.878 176.117 0.196 0.000 1.279 594 I CA -0.460 61.010 61.300 0.282 0.000 1.220 594 I CB -0.545 37.594 38.000 0.232 0.000 1.027 594 I HN 0.329 nan 8.210 nan 0.000 0.428 595 N N 1.687 120.556 118.700 0.282 0.000 2.357 595 N HA -0.116 4.622 4.740 -0.002 0.000 0.257 595 N C 0.467 176.022 175.510 0.076 0.000 1.250 595 N CA 0.511 53.711 53.050 0.250 0.000 0.862 595 N CB 0.144 38.776 38.487 0.241 0.000 1.066 595 N HN 0.142 nan 8.380 nan 0.000 0.468 596 R N 0.778 121.294 120.500 0.027 0.000 3.847 596 R HA -0.240 4.099 4.340 -0.002 0.000 0.304 596 R C -0.209 176.025 176.300 -0.111 0.000 1.203 596 R CA 0.960 57.041 56.100 -0.032 0.000 0.835 596 R CB -1.333 28.958 30.300 -0.014 0.000 1.253 596 R HN 0.666 nan 8.270 nan 0.000 0.516 597 R N 0.338 120.770 120.500 -0.113 0.000 2.569 597 R HA 0.228 4.567 4.340 -0.002 0.000 0.429 597 R C -0.111 176.238 176.300 0.081 0.000 0.994 597 R CA -0.310 55.619 56.100 -0.285 0.000 1.089 597 R CB 0.554 30.623 30.300 -0.385 0.000 1.420 597 R HN 0.040 nan 8.270 nan 0.000 0.615 598 L N -0.286 121.050 121.223 0.188 0.000 2.479 598 L HA 0.099 4.438 4.340 -0.002 0.000 0.270 598 L C 1.469 178.582 176.870 0.404 0.000 1.236 598 L CA 1.098 56.054 54.840 0.194 0.000 0.823 598 L CB 0.246 42.242 42.059 -0.105 0.000 1.098 598 L HN 0.540 nan 8.230 nan 0.000 0.500 599 G N 0.123 109.227 108.800 0.507 0.000 2.168 599 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.257 599 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.257 599 G C 0.542 175.563 174.900 0.202 0.000 0.997 599 G CA 0.732 46.093 45.100 0.435 0.000 0.708 599 G HN 0.877 nan 8.290 nan 0.000 0.520 600 T N -3.504 111.124 114.554 0.123 0.000 3.556 600 T HA 0.458 4.807 4.350 -0.002 0.000 0.204 600 T C 1.698 176.400 174.700 0.003 0.000 0.896 600 T CA 0.940 62.997 62.100 -0.071 0.000 1.380 600 T CB -0.057 68.574 68.868 -0.396 0.000 1.584 600 T HN 0.060 nan 8.240 nan 0.000 0.411 601 F N 3.391 123.402 119.950 0.103 0.000 2.113 601 F HA 0.095 4.621 4.527 -0.002 0.000 0.297 601 F C 2.867 178.722 175.800 0.093 0.000 1.103 601 F CA 1.053 59.100 58.000 0.079 0.000 1.248 601 F CB -0.787 38.258 39.000 0.075 0.000 0.999 601 F HN 0.457 nan 8.300 nan 0.000 0.475 602 E N 1.115 121.505 120.200 0.317 0.000 2.097 602 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 602 E C 2.169 178.902 176.600 0.222 0.000 1.000 602 E CA 1.811 58.369 56.400 0.263 0.000 0.804 602 E CB -1.369 28.492 29.700 0.268 0.000 0.740 602 E HN 0.259 nan 8.360 nan 0.000 0.454 603 V N 2.059 122.086 119.914 0.188 0.000 2.220 603 V HA -0.291 3.828 4.120 -0.002 0.000 0.242 603 V C 2.514 178.660 176.094 0.086 0.000 1.041 603 V CA 2.383 64.743 62.300 0.100 0.000 0.990 603 V CB -0.933 30.911 31.823 0.035 0.000 0.634 603 V HN 0.254 nan 8.190 nan 0.000 0.452 604 E N -0.114 120.143 120.200 0.095 0.000 2.271 604 E HA -0.329 4.020 4.350 -0.002 0.000 0.209 604 E C 1.818 178.447 176.600 0.049 0.000 1.046 604 E CA 1.929 58.378 56.400 0.081 0.000 0.840 604 E CB -0.216 29.566 29.700 0.137 0.000 0.738 604 E HN 0.620 nan 8.360 nan 0.000 0.470 605 D N -0.564 119.879 120.400 0.072 0.000 2.162 605 D HA -0.086 4.553 4.640 -0.002 0.000 0.203 605 D C 1.991 178.253 176.300 -0.063 0.000 0.967 605 D CA 0.528 54.532 54.000 0.005 0.000 0.840 605 D CB -0.106 40.733 40.800 0.064 0.000 0.972 605 D HN 0.088 nan 8.370 nan 0.000 0.482 606 Q N 0.465 120.306 119.800 0.067 0.000 2.077 606 Q HA -0.123 4.216 4.340 -0.002 0.000 0.206 606 Q C 2.533 178.569 176.000 0.060 0.000 0.989 606 Q CA 0.775 56.627 55.803 0.083 0.000 0.853 606 Q CB -0.375 28.447 28.738 0.140 0.000 0.907 606 Q HN 0.429 nan 8.270 nan 0.000 0.418 607 I N 0.700 121.313 120.570 0.072 0.000 2.127 607 I HA -0.274 3.895 4.170 -0.002 0.000 0.241 607 I C 2.424 178.539 176.117 -0.004 0.000 1.075 607 I CA 1.200 62.589 61.300 0.148 0.000 1.334 607 I CB -0.337 37.722 38.000 0.098 0.000 1.040 607 I HN 0.140 nan 8.210 nan 0.000 0.405 608 E N 1.348 121.482 120.200 -0.110 0.000 2.070 608 E HA -0.243 4.106 4.350 -0.002 0.000 0.197 608 E C 2.171 178.527 176.600 -0.407 0.000 1.004 608 E CA 1.891 58.162 56.400 -0.215 0.000 0.805 608 E CB -0.415 29.161 29.700 -0.206 0.000 0.744 608 E HN 0.444 nan 8.360 nan 0.000 0.451 609 A N 0.715 123.147 122.820 -0.645 0.000 1.917 609 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 609 A C 2.426 179.477 177.584 -0.888 0.000 1.182 609 A CA 2.674 54.075 52.037 -1.061 0.000 0.633 609 A CB -0.975 17.204 19.000 -1.367 0.000 0.819 609 A HN 0.357 nan 8.150 nan 0.000 0.448 610 A N -0.628 122.002 122.820 -0.316 0.000 1.845 610 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 610 A C 2.218 179.676 177.584 -0.210 0.000 1.195 610 A CA 1.656 53.640 52.037 -0.090 0.000 0.616 610 A CB -0.581 18.391 19.000 -0.047 0.000 0.832 610 A HN 0.495 nan 8.150 nan 0.000 0.443 611 R N -0.780 119.596 120.500 -0.208 0.000 2.211 611 R HA -0.179 4.160 4.340 -0.002 0.000 0.240 611 R C 2.267 178.440 176.300 -0.212 0.000 1.144 611 R CA 1.548 57.540 56.100 -0.180 0.000 0.992 611 R CB -0.107 30.113 30.300 -0.134 0.000 0.869 611 R HN 0.639 nan 8.270 nan 0.000 0.462 612 Q N -0.647 118.953 119.800 -0.334 0.000 2.013 612 Q HA -0.093 4.245 4.340 -0.002 0.000 0.195 612 Q C 1.998 177.827 176.000 -0.284 0.000 0.974 612 Q CA 1.064 56.653 55.803 -0.357 0.000 0.826 612 Q CB -0.467 27.942 28.738 -0.548 0.000 0.895 612 Q HN 0.231 nan 8.270 nan 0.000 0.448 613 F N 2.144 121.933 119.950 -0.267 0.000 2.082 613 F HA -0.299 4.227 4.527 -0.002 0.000 0.298 613 F C 2.660 178.269 175.800 -0.318 0.000 1.091 613 F CA 1.444 59.259 58.000 -0.308 0.000 1.230 613 F CB -1.420 37.416 39.000 -0.273 0.000 0.983 613 F HN 0.006 nan 8.300 nan 0.000 0.485 614 S N 0.065 115.722 115.700 -0.073 0.000 2.377 614 S HA -0.289 4.180 4.470 -0.002 0.000 0.224 614 S C 1.900 176.414 174.600 -0.143 0.000 1.042 614 S CA 1.749 59.869 58.200 -0.133 0.000 1.086 614 S CB -0.611 62.507 63.200 -0.137 0.000 0.995 614 S HN 0.378 nan 8.310 nan 0.000 0.428 615 K N 0.639 120.962 120.400 -0.127 0.000 2.107 615 K HA -0.132 4.187 4.320 -0.002 0.000 0.211 615 K C 0.596 177.131 176.600 -0.107 0.000 1.049 615 K CA 1.019 57.243 56.287 -0.105 0.000 0.927 615 K CB -0.502 31.942 32.500 -0.094 0.000 0.714 615 K HN 0.406 nan 8.250 nan 0.000 0.452 616 M N 0.161 119.670 119.600 -0.151 0.000 2.248 616 M HA -0.037 4.442 4.480 -0.002 0.000 0.345 616 M C 1.483 177.641 176.300 -0.237 0.000 1.243 616 M CA 0.158 55.347 55.300 -0.184 0.000 1.090 616 M CB 0.906 33.322 32.600 -0.308 0.000 1.683 616 M HN 0.206 nan 8.290 nan 0.000 0.450 617 G N 2.417 111.194 108.800 -0.039 0.000 2.559 617 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 617 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 617 G C 0.751 175.706 174.900 0.091 0.000 1.126 617 G CA 0.364 45.487 45.100 0.038 0.000 0.778 617 G HN 0.838 nan 8.290 nan 0.000 0.543 618 F N -0.871 119.133 119.950 0.090 0.000 2.664 618 F HA 0.637 5.163 4.527 -0.002 0.000 0.303 618 F C -0.262 175.637 175.800 0.165 0.000 1.092 618 F CA -1.054 57.035 58.000 0.147 0.000 1.305 618 F CB 0.230 39.372 39.000 0.235 0.000 1.054 618 F HN -0.174 nan 8.300 nan 0.000 0.565 619 V N 1.794 121.573 119.914 -0.226 0.000 2.444 619 V HA 0.203 4.322 4.120 -0.002 0.000 0.294 619 V C -0.977 175.035 176.094 -0.138 0.000 1.022 619 V CA -0.811 61.382 62.300 -0.178 0.000 0.850 619 V CB 1.565 33.198 31.823 -0.316 0.000 0.992 619 V HN 0.140 nan 8.190 nan 0.000 0.426 620 D N 3.761 124.090 120.400 -0.119 0.000 2.352 620 D HA 0.103 4.742 4.640 -0.002 0.000 0.245 620 D C 1.357 177.572 176.300 -0.142 0.000 1.224 620 D CA -0.090 53.832 54.000 -0.129 0.000 0.879 620 D CB 0.564 41.278 40.800 -0.144 0.000 1.057 620 D HN 0.677 nan 8.370 nan 0.000 0.491 621 N N 3.268 121.894 118.700 -0.123 0.000 2.381 621 N HA -0.189 4.550 4.740 -0.002 0.000 0.182 621 N C 0.710 176.160 175.510 -0.100 0.000 1.025 621 N CA 0.397 53.372 53.050 -0.125 0.000 0.888 621 N CB 0.027 38.444 38.487 -0.117 0.000 0.965 621 N HN 0.361 nan 8.380 nan 0.000 0.438 622 K N 0.480 120.834 120.400 -0.078 0.000 2.362 622 K HA 0.038 4.357 4.320 -0.002 0.000 0.200 622 K C 0.742 177.337 176.600 -0.008 0.000 1.046 622 K CA 0.646 56.910 56.287 -0.039 0.000 0.952 622 K CB 0.108 32.589 32.500 -0.033 0.000 0.753 622 K HN 0.160 nan 8.250 nan 0.000 0.466 623 R N 1.272 121.730 120.500 -0.069 0.000 2.886 623 R HA 0.322 4.661 4.340 -0.002 0.000 0.306 623 R C -0.886 175.339 176.300 -0.125 0.000 1.300 623 R CA -0.155 55.895 56.100 -0.083 0.000 1.441 623 R CB 0.420 30.495 30.300 -0.375 0.000 1.328 623 R HN 0.063 nan 8.270 nan 0.000 0.629 624 I N 0.917 121.520 120.570 0.054 0.000 2.359 624 I HA 0.503 4.672 4.170 -0.002 0.000 0.294 624 I C 0.305 176.626 176.117 0.340 0.000 0.987 624 I CA -0.605 60.733 61.300 0.064 0.000 1.225 624 I CB 1.747 39.581 38.000 -0.277 0.000 1.366 624 I HN 0.211 nan 8.210 nan 0.000 0.466 625 A N 6.972 130.115 122.820 0.538 0.000 2.389 625 A HA 0.939 5.258 4.320 -0.002 0.000 0.293 625 A C -1.018 176.961 177.584 0.659 0.000 1.186 625 A CA -0.681 51.699 52.037 0.571 0.000 0.828 625 A CB 2.069 21.286 19.000 0.362 0.000 1.369 625 A HN 0.729 nan 8.150 nan 0.000 0.446 626 I N 0.531 121.431 120.570 0.549 0.000 2.685 626 I HA 0.525 4.694 4.170 -0.002 0.000 0.289 626 I C -1.818 174.577 176.117 0.463 0.000 1.292 626 I CA -0.460 61.114 61.300 0.457 0.000 1.050 626 I CB 1.201 39.279 38.000 0.129 0.000 1.301 626 I HN 0.926 nan 8.210 nan 0.000 0.425 627 W N 7.636 129.098 121.300 0.270 0.000 2.975 627 W HA 0.935 5.594 4.660 -0.002 0.000 0.342 627 W C -1.235 175.446 176.519 0.269 0.000 1.168 627 W CA -1.242 56.259 57.345 0.259 0.000 1.141 627 W CB 1.406 31.069 29.460 0.338 0.000 1.445 627 W HN 0.789 nan 8.180 nan 0.000 0.560 628 G N 0.792 109.488 108.800 -0.172 0.000 2.556 628 G HA2 0.416 4.375 3.960 -0.002 0.000 0.294 628 G HA3 0.416 4.375 3.960 -0.002 0.000 0.294 628 G C -2.841 172.004 174.900 -0.092 0.000 1.516 628 G CA -0.687 44.232 45.100 -0.301 0.000 0.824 628 G HN 0.634 nan 8.290 nan 0.000 0.535 629 W N 1.576 122.742 121.300 -0.223 0.000 2.950 629 W HA 0.613 5.272 4.660 -0.002 0.000 0.340 629 W C 0.891 177.488 176.519 0.130 0.000 1.139 629 W CA 0.391 57.688 57.345 -0.081 0.000 1.188 629 W CB 1.826 31.202 29.460 -0.140 0.000 1.426 629 W HN 1.223 nan 8.180 nan 0.000 0.531 630 S N 1.603 117.664 115.700 0.602 0.000 3.927 630 S HA -0.442 4.027 4.470 -0.002 0.000 0.618 630 S C 0.884 175.648 174.600 0.273 0.000 2.201 630 S CA 1.639 60.140 58.200 0.503 0.000 4.160 630 S CB -1.614 61.992 63.200 0.677 0.000 0.266 630 S HN 0.760 nan 8.310 nan 0.000 0.760 631 Y N 3.056 123.435 120.300 0.131 0.000 2.173 631 Y HA -0.201 4.348 4.550 -0.002 0.000 0.282 631 Y C 2.483 178.339 175.900 -0.074 0.000 1.192 631 Y CA 2.370 60.398 58.100 -0.121 0.000 1.176 631 Y CB -1.080 37.073 38.460 -0.512 0.000 0.969 631 Y HN 0.598 nan 8.280 nan 0.000 0.519 632 G N -1.202 107.721 108.800 0.205 0.000 2.418 632 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 632 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 632 G C 1.927 176.884 174.900 0.096 0.000 1.158 632 G CA 0.806 46.025 45.100 0.197 0.000 0.771 632 G HN 0.593 nan 8.290 nan 0.000 0.545 633 G N -0.310 108.543 108.800 0.088 0.000 2.408 633 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.217 633 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.217 633 G C 1.553 176.443 174.900 -0.017 0.000 1.150 633 G CA 1.040 46.153 45.100 0.021 0.000 0.776 633 G HN 0.413 nan 8.290 nan 0.000 0.542 634 Y N 1.682 121.867 120.300 -0.192 0.000 2.014 634 Y HA -0.277 4.272 4.550 -0.002 0.000 0.272 634 Y C 2.849 178.625 175.900 -0.206 0.000 1.164 634 Y CA 2.308 60.226 58.100 -0.304 0.000 1.114 634 Y CB -0.605 37.503 38.460 -0.587 0.000 0.961 634 Y HN 0.041 nan 8.280 nan 0.000 0.489 635 V N -0.585 119.234 119.914 -0.159 0.000 2.287 635 V HA -0.354 3.764 4.120 -0.002 0.000 0.248 635 V C 2.350 178.318 176.094 -0.211 0.000 1.053 635 V CA 2.427 64.620 62.300 -0.178 0.000 1.027 635 V CB -1.464 30.404 31.823 0.075 0.000 0.646 635 V HN 0.509 nan 8.190 nan 0.000 0.447 636 T N 0.304 114.788 114.554 -0.117 0.000 2.635 636 T HA -0.235 4.114 4.350 -0.002 0.000 0.267 636 T C 2.160 176.755 174.700 -0.175 0.000 1.040 636 T CA 2.213 64.247 62.100 -0.110 0.000 1.156 636 T CB -0.342 68.540 68.868 0.024 0.000 0.863 636 T HN 0.577 nan 8.240 nan 0.000 0.430 637 S N 1.129 116.750 115.700 -0.131 0.000 2.359 637 S HA -0.071 4.398 4.470 -0.002 0.000 0.224 637 S C 2.154 176.611 174.600 -0.238 0.000 1.035 637 S CA 1.100 59.218 58.200 -0.136 0.000 1.018 637 S CB -0.329 62.844 63.200 -0.045 0.000 0.876 637 S HN 0.358 nan 8.310 nan 0.000 0.448 638 M N 1.008 120.400 119.600 -0.347 0.000 2.149 638 M HA -0.056 4.423 4.480 -0.002 0.000 0.261 638 M C 2.242 178.358 176.300 -0.306 0.000 1.064 638 M CA 1.099 56.192 55.300 -0.345 0.000 1.102 638 M CB -1.470 30.844 32.600 -0.476 0.000 1.369 638 M HN 0.191 nan 8.290 nan 0.000 0.408 639 V N 0.791 120.508 119.914 -0.328 0.000 2.295 639 V HA -0.255 3.863 4.120 -0.002 0.000 0.246 639 V C 2.551 178.385 176.094 -0.435 0.000 1.049 639 V CA 1.526 63.608 62.300 -0.364 0.000 1.024 639 V CB -0.761 30.779 31.823 -0.472 0.000 0.648 639 V HN 0.404 nan 8.190 nan 0.000 0.447 640 L N 0.570 121.471 121.223 -0.536 0.000 2.083 640 L HA -0.054 4.285 4.340 -0.002 0.000 0.209 640 L C 2.252 178.577 176.870 -0.908 0.000 1.083 640 L CA 1.600 56.030 54.840 -0.683 0.000 0.752 640 L CB -0.873 40.703 42.059 -0.805 0.000 0.899 640 L HN 0.491 nan 8.230 nan 0.000 0.433 641 G N -1.144 107.064 108.800 -0.986 0.000 3.279 641 G HA2 -0.024 3.934 3.960 -0.002 0.000 0.230 641 G HA3 -0.024 3.934 3.960 -0.002 0.000 0.230 641 G C 1.358 176.104 174.900 -0.257 0.000 1.230 641 G CA 0.605 45.333 45.100 -0.621 0.000 0.891 641 G HN 0.455 nan 8.290 nan 0.000 0.518 642 S N -1.400 114.152 115.700 -0.246 0.000 2.503 642 S HA 0.342 4.811 4.470 -0.002 0.000 0.215 642 S C 1.898 176.452 174.600 -0.076 0.000 1.003 642 S CA 0.963 59.086 58.200 -0.128 0.000 0.910 642 S CB 0.136 63.270 63.200 -0.111 0.000 0.790 642 S HN 1.317 nan 8.310 nan 0.000 0.514 643 G N 1.713 110.463 108.800 -0.083 0.000 2.159 643 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.256 643 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.256 643 G C 1.103 175.997 174.900 -0.010 0.000 0.977 643 G CA 0.967 46.044 45.100 -0.038 0.000 0.652 643 G HN 1.290 nan 8.290 nan 0.000 0.531 644 S N -0.525 115.177 115.700 0.003 0.000 2.389 644 S HA 0.050 4.519 4.470 -0.002 0.000 0.231 644 S C 3.047 177.675 174.600 0.047 0.000 1.052 644 S CA 2.228 60.458 58.200 0.050 0.000 1.053 644 S CB -0.773 62.513 63.200 0.142 0.000 0.886 644 S HN 2.560 nan 8.310 nan 0.000 0.456 645 G N -0.282 108.546 108.800 0.046 0.000 2.267 645 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.257 645 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.257 645 G C 0.857 175.777 174.900 0.033 0.000 0.998 645 G CA 0.499 45.618 45.100 0.032 0.000 0.620 645 G HN 1.150 nan 8.290 nan 0.000 0.529 646 V N -0.573 119.379 119.914 0.062 0.000 3.235 646 V HA 0.414 4.533 4.120 -0.002 0.000 0.259 646 V C 0.915 176.879 176.094 -0.217 0.000 1.133 646 V CA 0.924 63.172 62.300 -0.086 0.000 1.128 646 V CB -0.435 31.291 31.823 -0.162 0.000 0.757 646 V HN 0.250 nan 8.190 nan 0.000 0.469 647 F N 0.072 120.033 119.950 0.018 0.000 2.469 647 F HA 0.483 5.009 4.527 -0.002 0.000 0.332 647 F C 1.095 176.931 175.800 0.061 0.000 1.103 647 F CA -0.915 57.118 58.000 0.055 0.000 0.979 647 F CB 1.968 40.997 39.000 0.049 0.000 1.137 647 F HN -0.298 nan 8.300 nan 0.000 0.463 648 K N 1.469 122.015 120.400 0.243 0.000 2.067 648 K HA 0.109 4.428 4.320 -0.002 0.000 0.203 648 K C -0.023 176.700 176.600 0.205 0.000 1.048 648 K CA 1.079 57.477 56.287 0.186 0.000 0.954 648 K CB 0.270 32.883 32.500 0.189 0.000 0.737 648 K HN 0.795 nan 8.250 nan 0.000 0.444 649 c N -2.999 115.763 118.600 0.270 0.000 3.332 649 c HA 0.902 5.470 4.570 -0.002 0.000 0.329 649 c C -0.303 174.016 174.090 0.383 0.000 1.434 649 c CA -0.566 55.947 56.329 0.306 0.000 1.314 649 c CB 1.079 43.713 42.510 0.206 0.000 1.664 649 c HN 0.403 nan 8.230 nan 0.000 0.457 650 G N -0.002 109.071 108.800 0.454 0.000 2.616 650 G HA2 0.643 4.601 3.960 -0.002 0.000 0.294 650 G HA3 0.643 4.601 3.960 -0.002 0.000 0.294 650 G C -1.838 173.264 174.900 0.337 0.000 1.489 650 G CA -0.688 44.650 45.100 0.397 0.000 0.836 650 G HN 0.967 nan 8.290 nan 0.000 0.527 651 I N 0.528 121.263 120.570 0.275 0.000 2.525 651 I HA 0.741 4.910 4.170 -0.002 0.000 0.301 651 I C 0.411 176.635 176.117 0.177 0.000 0.992 651 I CA -0.937 60.408 61.300 0.075 0.000 1.162 651 I CB 2.261 40.286 38.000 0.041 0.000 1.332 651 I HN 0.699 nan 8.210 nan 0.000 0.458 652 A N 4.924 127.762 122.820 0.030 0.000 2.374 652 A HA 0.791 5.110 4.320 -0.002 0.000 0.305 652 A C -1.192 176.312 177.584 -0.132 0.000 1.053 652 A CA -0.507 51.555 52.037 0.041 0.000 0.726 652 A CB 1.614 20.712 19.000 0.163 0.000 1.229 652 A HN 0.410 nan 8.150 nan 0.000 0.431 653 V N 2.042 121.826 119.914 -0.217 0.000 2.376 653 V HA 0.577 4.696 4.120 -0.002 0.000 0.287 653 V C 0.776 176.459 176.094 -0.684 0.000 1.015 653 V CA 0.422 62.387 62.300 -0.557 0.000 0.834 653 V CB 0.719 31.986 31.823 -0.926 0.000 1.001 653 V HN 2.339 nan 8.190 nan 0.000 0.428 654 A N 5.827 128.210 122.820 -0.727 0.000 2.610 654 A HA -0.093 4.226 4.320 -0.002 0.000 0.299 654 A C -1.746 175.602 177.584 -0.393 0.000 1.487 654 A CA 0.486 51.920 52.037 -1.005 0.000 0.743 654 A CB -1.577 16.966 19.000 -0.762 0.000 1.070 654 A HN 0.588 nan 8.150 nan 0.000 0.439 655 P HA 0.456 nan 4.420 nan 0.000 0.276 655 P C 0.286 177.536 177.300 -0.082 0.000 1.261 655 P CA -0.280 62.765 63.100 -0.091 0.000 0.800 655 P CB 0.958 32.624 31.700 -0.056 0.000 1.066 656 V N 0.923 120.732 119.914 -0.175 0.000 2.785 656 V HA 0.174 4.293 4.120 -0.002 0.000 0.300 656 V C 1.533 177.539 176.094 -0.147 0.000 1.062 656 V CA 0.782 62.882 62.300 -0.333 0.000 1.029 656 V CB 0.928 32.201 31.823 -0.917 0.000 1.024 656 V HN 0.855 nan 8.190 nan 0.000 0.477 657 S N 2.749 118.342 115.700 -0.178 0.000 2.691 657 S HA 0.338 4.807 4.470 -0.002 0.000 0.258 657 S C 0.469 174.935 174.600 -0.223 0.000 1.078 657 S CA -0.398 57.736 58.200 -0.110 0.000 1.000 657 S CB 0.458 63.645 63.200 -0.023 0.000 0.942 657 S HN 0.635 nan 8.310 nan 0.000 0.521 658 R N -0.717 119.538 120.500 -0.409 0.000 2.522 658 R HA 0.302 4.640 4.340 -0.002 0.000 0.273 658 R C -1.055 174.944 176.300 -0.502 0.000 1.133 658 R CA -0.584 55.194 56.100 -0.535 0.000 0.969 658 R CB 0.691 30.494 30.300 -0.828 0.000 1.235 658 R HN 0.303 nan 8.270 nan 0.000 0.433 659 W N 1.965 123.193 121.300 -0.120 0.000 2.402 659 W HA -0.070 4.589 4.660 -0.002 0.000 0.286 659 W C 1.370 178.011 176.519 0.204 0.000 1.221 659 W CA 0.657 58.016 57.345 0.023 0.000 1.257 659 W CB 0.337 29.734 29.460 -0.105 0.000 1.120 659 W HN 0.688 nan 8.180 nan 0.000 0.551 660 E N -0.858 119.536 120.200 0.324 0.000 2.401 660 E HA -0.210 4.139 4.350 -0.002 0.000 0.199 660 E C 1.292 178.034 176.600 0.237 0.000 1.023 660 E CA 0.918 57.433 56.400 0.191 0.000 0.859 660 E CB -0.231 29.475 29.700 0.009 0.000 0.780 660 E HN 0.393 nan 8.360 nan 0.000 0.523 661 Y N -1.588 118.829 120.300 0.195 0.000 2.436 661 Y HA 0.062 4.611 4.550 -0.002 0.000 0.288 661 Y C 0.962 177.013 175.900 0.253 0.000 1.112 661 Y CA -0.355 57.837 58.100 0.153 0.000 1.220 661 Y CB -0.572 37.930 38.460 0.071 0.000 1.073 661 Y HN 0.017 nan 8.280 nan 0.000 0.552 662 Y N 2.334 122.824 120.300 0.317 0.000 2.260 662 Y HA 0.219 4.768 4.550 -0.002 0.000 0.339 662 Y C 0.421 176.568 175.900 0.412 0.000 1.317 662 Y CA -1.509 56.784 58.100 0.322 0.000 1.514 662 Y CB 0.138 38.770 38.460 0.287 0.000 1.382 662 Y HN 0.218 nan 8.280 nan 0.000 0.581 663 D N -0.898 119.255 120.400 -0.412 0.000 2.344 663 D HA 0.143 4.782 4.640 -0.002 0.000 0.244 663 D C 0.795 177.086 176.300 -0.015 0.000 1.134 663 D CA 0.192 54.026 54.000 -0.276 0.000 0.930 663 D CB 0.991 41.386 40.800 -0.675 0.000 1.175 663 D HN 0.452 nan 8.370 nan 0.000 0.437 664 S N 0.967 116.662 115.700 -0.008 0.000 2.356 664 S HA -0.200 4.269 4.470 -0.002 0.000 0.223 664 S C 1.955 176.583 174.600 0.046 0.000 1.032 664 S CA 1.123 59.365 58.200 0.069 0.000 1.005 664 S CB -0.963 62.283 63.200 0.078 0.000 0.867 664 S HN 0.430 nan 8.310 nan 0.000 0.449 665 V N 0.763 120.636 119.914 -0.069 0.000 2.295 665 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 665 V C 2.293 178.313 176.094 -0.123 0.000 1.049 665 V CA 2.107 64.271 62.300 -0.228 0.000 1.024 665 V CB -1.089 30.421 31.823 -0.521 0.000 0.648 665 V HN 0.554 nan 8.190 nan 0.000 0.447 666 Y N 1.621 121.866 120.300 -0.093 0.000 2.184 666 Y HA -0.208 4.341 4.550 -0.002 0.000 0.290 666 Y C 2.683 178.653 175.900 0.117 0.000 1.129 666 Y CA 2.239 60.386 58.100 0.078 0.000 1.144 666 Y CB -0.520 38.126 38.460 0.311 0.000 0.995 666 Y HN 0.260 nan 8.280 nan 0.000 0.513 667 T N -0.123 114.683 114.554 0.420 0.000 2.770 667 T HA -0.134 4.215 4.350 -0.002 0.000 0.263 667 T C 1.569 176.288 174.700 0.032 0.000 1.039 667 T CA 1.708 63.986 62.100 0.297 0.000 1.142 667 T CB -0.248 68.872 68.868 0.421 0.000 0.868 667 T HN 0.386 nan 8.240 nan 0.000 0.435 668 E N 0.797 121.025 120.200 0.047 0.000 2.152 668 E HA -0.020 4.329 4.350 -0.002 0.000 0.192 668 E C 2.378 178.885 176.600 -0.156 0.000 0.983 668 E CA 0.275 56.683 56.400 0.012 0.000 0.818 668 E CB -0.103 29.646 29.700 0.082 0.000 0.758 668 E HN 0.264 nan 8.360 nan 0.000 0.467 669 R N 0.017 120.310 120.500 -0.345 0.000 2.140 669 R HA -0.237 4.102 4.340 -0.002 0.000 0.250 669 R C 1.364 177.107 176.300 -0.929 0.000 1.150 669 R CA 1.823 57.484 56.100 -0.732 0.000 0.966 669 R CB -0.098 29.473 30.300 -1.214 0.000 0.869 669 R HN 0.295 nan 8.270 nan 0.000 0.445 670 Y N -2.412 117.573 120.300 -0.526 0.000 2.524 670 Y HA 0.166 4.714 4.550 -0.002 0.000 0.270 670 Y C 1.902 177.592 175.900 -0.349 0.000 1.094 670 Y CA 0.267 58.016 58.100 -0.585 0.000 1.276 670 Y CB 0.401 38.426 38.460 -0.725 0.000 1.130 670 Y HN -0.052 nan 8.280 nan 0.000 0.536 671 M N -0.912 118.586 119.600 -0.169 0.000 2.304 671 M HA 0.365 4.844 4.480 -0.002 0.000 0.281 671 M C 1.052 177.368 176.300 0.026 0.000 1.014 671 M CA 0.850 56.047 55.300 -0.172 0.000 1.054 671 M CB 0.093 32.409 32.600 -0.473 0.000 1.551 671 M HN 0.331 nan 8.290 nan 0.000 0.548 672 G N 1.845 110.679 108.800 0.056 0.000 2.542 672 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.235 672 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.235 672 G C -0.601 174.416 174.900 0.195 0.000 1.286 672 G CA -0.761 44.407 45.100 0.112 0.000 0.904 672 G HN 0.281 nan 8.290 nan 0.000 0.577 673 L N 1.452 122.771 121.223 0.160 0.000 2.325 673 L HA 0.403 4.742 4.340 -0.002 0.000 0.278 673 L C -1.614 175.258 176.870 0.003 0.000 1.023 673 L CA -1.704 53.185 54.840 0.082 0.000 0.811 673 L CB 2.267 44.341 42.059 0.026 0.000 1.249 673 L HN 0.339 nan 8.230 nan 0.000 0.431 674 P HA -0.023 nan 4.420 nan 0.000 0.269 674 P C 0.191 177.360 177.300 -0.219 0.000 1.376 674 P CA 0.203 62.922 63.100 -0.636 0.000 0.775 674 P CB -0.386 30.786 31.700 -0.879 0.000 1.345 675 T N -4.439 110.063 114.554 -0.086 0.000 2.922 675 T HA 0.313 4.662 4.350 -0.002 0.000 0.285 675 T C -1.856 172.844 174.700 0.001 0.000 1.005 675 T CA -2.262 59.816 62.100 -0.037 0.000 1.061 675 T CB 1.220 70.076 68.868 -0.020 0.000 1.007 675 T HN -0.229 nan 8.240 nan 0.000 0.502 676 P HA -0.144 nan 4.420 nan 0.000 0.216 676 P C 1.427 178.743 177.300 0.026 0.000 1.150 676 P CA 1.076 64.187 63.100 0.019 0.000 0.843 676 P CB 0.096 31.803 31.700 0.011 0.000 0.787 677 E N -0.944 119.268 120.200 0.019 0.000 2.230 677 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 677 E C 1.112 177.728 176.600 0.027 0.000 0.987 677 E CA 0.722 57.134 56.400 0.019 0.000 0.841 677 E CB -0.262 29.444 29.700 0.010 0.000 0.783 677 E HN 0.125 nan 8.360 nan 0.000 0.481 678 D N 0.894 121.315 120.400 0.035 0.000 2.567 678 D HA 0.012 4.651 4.640 -0.002 0.000 0.272 678 D C 0.635 176.986 176.300 0.085 0.000 1.208 678 D CA 0.124 54.156 54.000 0.054 0.000 1.046 678 D CB -0.132 40.701 40.800 0.055 0.000 0.949 678 D HN 0.113 nan 8.370 nan 0.000 0.264 679 N N -0.264 118.519 118.700 0.140 0.000 2.235 679 N HA 0.038 4.777 4.740 -0.002 0.000 0.231 679 N C 1.597 177.303 175.510 0.327 0.000 1.177 679 N CA -0.173 53.006 53.050 0.214 0.000 0.874 679 N CB 0.617 39.239 38.487 0.225 0.000 1.097 679 N HN 0.085 nan 8.380 nan 0.000 0.518 680 L N 1.326 122.672 121.223 0.206 0.000 2.030 680 L HA -0.292 4.047 4.340 -0.002 0.000 0.222 680 L C 1.430 178.427 176.870 0.211 0.000 1.082 680 L CA 2.100 57.038 54.840 0.163 0.000 0.785 680 L CB -0.464 41.621 42.059 0.043 0.000 0.895 680 L HN 0.153 nan 8.230 nan 0.000 0.439 681 D N -1.415 119.082 120.400 0.162 0.000 2.157 681 D HA -0.290 4.349 4.640 -0.002 0.000 0.191 681 D C 2.113 178.524 176.300 0.185 0.000 1.004 681 D CA 1.972 56.059 54.000 0.144 0.000 0.854 681 D CB -0.218 40.653 40.800 0.117 0.000 0.936 681 D HN 0.663 nan 8.370 nan 0.000 0.446 682 H N -1.223 117.915 119.070 0.112 0.000 2.470 682 H HA -0.004 4.551 4.556 -0.002 0.000 0.289 682 H C 1.636 177.013 175.328 0.081 0.000 1.033 682 H CA 0.980 57.066 56.048 0.063 0.000 1.331 682 H CB -0.329 29.432 29.762 -0.002 0.000 1.414 682 H HN 0.176 nan 8.280 nan 0.000 0.545 683 Y N 0.368 120.644 120.300 -0.040 0.000 2.151 683 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 683 Y C 2.463 178.331 175.900 -0.054 0.000 1.166 683 Y CA 1.763 59.845 58.100 -0.031 0.000 1.163 683 Y CB -0.010 38.468 38.460 0.028 0.000 0.974 683 Y HN 0.108 nan 8.280 nan 0.000 0.511 684 R N -0.412 120.167 120.500 0.130 0.000 2.153 684 R HA -0.065 4.274 4.340 -0.002 0.000 0.218 684 R C 1.895 178.206 176.300 0.018 0.000 1.072 684 R CA 0.805 56.939 56.100 0.056 0.000 0.990 684 R CB -0.256 30.081 30.300 0.061 0.000 0.889 684 R HN 0.165 nan 8.270 nan 0.000 0.452 685 N N -0.121 118.586 118.700 0.011 0.000 2.409 685 N HA -0.064 4.675 4.740 -0.002 0.000 0.179 685 N C -0.216 175.285 175.510 -0.014 0.000 1.032 685 N CA 0.949 54.016 53.050 0.029 0.000 0.898 685 N CB 0.280 38.845 38.487 0.129 0.000 0.971 685 N HN 0.122 nan 8.380 nan 0.000 0.441 686 S N -0.550 115.090 115.700 -0.102 0.000 2.312 686 S HA 0.263 4.732 4.470 -0.002 0.000 0.211 686 S C 0.042 174.651 174.600 0.014 0.000 1.315 686 S CA -0.809 57.365 58.200 -0.043 0.000 1.267 686 S CB -0.343 62.765 63.200 -0.154 0.000 1.072 686 S HN 0.199 nan 8.310 nan 0.000 0.490 687 T N -2.189 112.346 114.554 -0.032 0.000 2.945 687 T HA 0.575 4.924 4.350 -0.002 0.000 0.286 687 T C 1.218 175.862 174.700 -0.094 0.000 1.025 687 T CA -0.759 61.300 62.100 -0.069 0.000 1.039 687 T CB 1.339 70.151 68.868 -0.092 0.000 1.068 687 T HN -0.001 nan 8.240 nan 0.000 0.497 688 V N 1.229 121.066 119.914 -0.128 0.000 2.379 688 V HA -0.124 3.995 4.120 -0.002 0.000 0.245 688 V C 2.642 178.649 176.094 -0.145 0.000 1.044 688 V CA 1.594 63.801 62.300 -0.155 0.000 1.036 688 V CB -1.016 30.701 31.823 -0.177 0.000 0.664 688 V HN 0.809 nan 8.190 nan 0.000 0.453 689 M N 1.474 120.991 119.600 -0.137 0.000 2.103 689 M HA -0.230 4.248 4.480 -0.002 0.000 0.255 689 M C 2.285 178.529 176.300 -0.093 0.000 1.074 689 M CA 2.530 57.754 55.300 -0.127 0.000 1.090 689 M CB -1.201 31.348 32.600 -0.085 0.000 1.325 689 M HN 0.541 nan 8.290 nan 0.000 0.403 690 S N -1.065 114.598 115.700 -0.062 0.000 2.555 690 S HA -0.010 4.459 4.470 -0.002 0.000 0.230 690 S C 1.834 176.425 174.600 -0.015 0.000 0.978 690 S CA 0.604 58.784 58.200 -0.033 0.000 0.934 690 S CB -0.379 62.808 63.200 -0.021 0.000 0.766 690 S HN 0.494 nan 8.310 nan 0.000 0.533 691 R N 0.616 121.114 120.500 -0.004 0.000 2.265 691 R HA 0.410 4.749 4.340 -0.002 0.000 0.194 691 R C 2.491 178.871 176.300 0.133 0.000 0.931 691 R CA 0.550 56.685 56.100 0.057 0.000 1.032 691 R CB -0.499 29.842 30.300 0.069 0.000 0.980 691 R HN 0.437 nan 8.270 nan 0.000 0.497 692 A N 1.928 124.759 122.820 0.019 0.000 1.957 692 A HA -0.323 3.996 4.320 -0.002 0.000 0.224 692 A C 1.825 179.462 177.584 0.089 0.000 1.287 692 A CA 1.942 53.920 52.037 -0.098 0.000 0.682 692 A CB -0.503 18.376 19.000 -0.201 0.000 0.833 692 A HN 0.273 nan 8.150 nan 0.000 0.482 693 E N -0.361 119.879 120.200 0.066 0.000 2.233 693 E HA -0.214 4.135 4.350 -0.002 0.000 0.199 693 E C 1.373 178.041 176.600 0.113 0.000 1.004 693 E CA 1.399 57.844 56.400 0.074 0.000 0.819 693 E CB -0.327 29.399 29.700 0.044 0.000 0.738 693 E HN 0.689 nan 8.360 nan 0.000 0.478 694 N N -0.303 118.487 118.700 0.150 0.000 2.446 694 N HA -0.047 4.692 4.740 -0.002 0.000 0.179 694 N C 1.203 176.727 175.510 0.023 0.000 1.054 694 N CA 0.299 53.384 53.050 0.059 0.000 0.905 694 N CB -0.281 38.189 38.487 -0.028 0.000 0.973 694 N HN 0.128 nan 8.380 nan 0.000 0.448 695 F N 2.167 122.072 119.950 -0.076 0.000 2.641 695 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 695 F C 2.019 177.831 175.800 0.019 0.000 1.146 695 F CA 0.429 58.390 58.000 -0.065 0.000 1.464 695 F CB -0.302 38.620 39.000 -0.130 0.000 1.101 695 F HN 0.152 nan 8.300 nan 0.000 0.585 696 K N 0.543 121.051 120.400 0.179 0.000 2.152 696 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 696 K C 1.095 177.754 176.600 0.099 0.000 1.048 696 K CA 1.855 58.219 56.287 0.128 0.000 0.933 696 K CB -0.599 31.955 32.500 0.090 0.000 0.721 696 K HN 0.354 nan 8.250 nan 0.000 0.447 697 Q N 1.181 121.018 119.800 0.063 0.000 2.319 697 Q HA 0.143 4.482 4.340 -0.002 0.000 0.202 697 Q C 0.178 176.208 176.000 0.050 0.000 0.896 697 Q CA -0.144 55.684 55.803 0.043 0.000 0.942 697 Q CB 0.996 29.744 28.738 0.017 0.000 1.083 697 Q HN 0.341 nan 8.270 nan 0.000 0.510 698 V N -3.662 116.293 119.914 0.069 0.000 3.181 698 V HA 0.508 4.627 4.120 -0.002 0.000 0.308 698 V C -1.477 174.729 176.094 0.187 0.000 1.214 698 V CA -1.293 61.065 62.300 0.097 0.000 1.053 698 V CB 2.454 34.290 31.823 0.021 0.000 1.069 698 V HN -0.012 nan 8.190 nan 0.000 0.441 699 E N 1.159 121.500 120.200 0.235 0.000 2.151 699 E HA 0.488 4.837 4.350 -0.002 0.000 0.275 699 E C -2.005 174.924 176.600 0.549 0.000 0.936 699 E CA -0.469 56.140 56.400 0.348 0.000 0.777 699 E CB 2.091 31.934 29.700 0.239 0.000 1.108 699 E HN 0.683 nan 8.360 nan 0.000 0.401 700 Y N 3.353 123.895 120.300 0.403 0.000 2.376 700 Y HA 0.443 4.992 4.550 -0.002 0.000 0.340 700 Y C -1.644 174.371 175.900 0.191 0.000 0.965 700 Y CA -1.514 56.778 58.100 0.321 0.000 1.078 700 Y CB 1.079 39.774 38.460 0.391 0.000 1.193 700 Y HN 0.411 nan 8.280 nan 0.000 0.452 701 L N 7.887 128.860 121.223 -0.417 0.000 2.325 701 L HA 0.638 4.977 4.340 -0.002 0.000 0.281 701 L C -2.181 174.250 176.870 -0.732 0.000 1.004 701 L CA -0.807 53.638 54.840 -0.658 0.000 0.823 701 L CB 1.318 42.687 42.059 -1.150 0.000 1.236 701 L HN 0.649 nan 8.230 nan 0.000 0.415 702 L N 6.430 127.294 121.223 -0.599 0.000 2.333 702 L HA 0.727 5.066 4.340 -0.002 0.000 0.280 702 L C -1.263 175.476 176.870 -0.218 0.000 1.004 702 L CA -0.031 54.509 54.840 -0.500 0.000 0.820 702 L CB 1.393 43.107 42.059 -0.576 0.000 1.247 702 L HN 0.624 nan 8.230 nan 0.000 0.416 703 I N 4.332 124.783 120.570 -0.199 0.000 2.545 703 I HA 0.506 4.675 4.170 -0.002 0.000 0.292 703 I C -1.034 175.033 176.117 -0.083 0.000 1.040 703 I CA -0.582 60.654 61.300 -0.108 0.000 1.068 703 I CB 2.010 39.927 38.000 -0.138 0.000 1.251 703 I HN 0.677 nan 8.210 nan 0.000 0.424 704 H N 2.042 121.145 119.070 0.055 0.000 3.046 704 H HA 0.530 5.085 4.556 -0.002 0.000 0.363 704 H C -0.436 175.107 175.328 0.359 0.000 1.203 704 H CA -0.701 55.428 56.048 0.135 0.000 1.169 704 H CB 2.080 31.866 29.762 0.041 0.000 1.851 704 H HN 0.739 nan 8.280 nan 0.000 0.546 705 G N 0.902 110.060 108.800 0.598 0.000 2.325 705 G HA2 0.206 4.165 3.960 -0.002 0.000 0.298 705 G HA3 0.206 4.165 3.960 -0.002 0.000 0.298 705 G C 1.184 176.338 174.900 0.423 0.000 1.134 705 G CA 0.128 45.517 45.100 0.483 0.000 0.876 705 G HN 0.767 nan 8.290 nan 0.000 0.452 706 T N -0.110 114.580 114.554 0.227 0.000 2.803 706 T HA -0.080 4.269 4.350 -0.002 0.000 0.269 706 T C 1.783 176.440 174.700 -0.072 0.000 1.052 706 T CA 1.629 63.680 62.100 -0.082 0.000 1.136 706 T CB 0.030 68.799 68.868 -0.166 0.000 0.864 706 T HN 0.739 nan 8.240 nan 0.000 0.467 707 A N 0.914 123.765 122.820 0.053 0.000 2.684 707 A HA 0.307 4.626 4.320 -0.002 0.000 0.288 707 A C 0.467 178.008 177.584 -0.071 0.000 1.337 707 A CA -0.441 51.588 52.037 -0.014 0.000 0.946 707 A CB -0.260 18.989 19.000 0.416 0.000 1.093 707 A HN 0.448 nan 8.150 nan 0.000 0.543 708 D N 1.533 121.900 120.400 -0.055 0.000 2.374 708 D HA -0.001 4.638 4.640 -0.002 0.000 0.240 708 D C 0.191 176.454 176.300 -0.062 0.000 1.229 708 D CA -0.031 54.033 54.000 0.107 0.000 0.895 708 D CB 0.626 41.625 40.800 0.332 0.000 1.046 708 D HN 0.548 nan 8.370 nan 0.000 0.498 709 D N 2.345 122.760 120.400 0.025 0.000 2.363 709 D HA -0.138 4.501 4.640 -0.002 0.000 0.226 709 D C 0.834 177.025 176.300 -0.181 0.000 1.020 709 D CA -0.047 53.952 54.000 -0.000 0.000 0.892 709 D CB 0.547 41.297 40.800 -0.083 0.000 0.900 709 D HN 0.244 nan 8.370 nan 0.000 0.531 710 N N 0.861 119.515 118.700 -0.076 0.000 2.518 710 N HA -0.043 4.696 4.740 -0.002 0.000 0.230 710 N C -0.086 175.322 175.510 -0.170 0.000 1.022 710 N CA 0.277 53.363 53.050 0.059 0.000 1.172 710 N CB 0.402 39.013 38.487 0.206 0.000 1.498 710 N HN -0.136 nan 8.380 nan 0.000 0.602 711 V N 3.305 123.193 119.914 -0.043 0.000 2.370 711 V HA 0.160 4.279 4.120 -0.002 0.000 0.257 711 V C -0.385 175.706 176.094 -0.005 0.000 1.064 711 V CA -0.236 62.065 62.300 0.002 0.000 0.975 711 V CB -0.896 30.997 31.823 0.117 0.000 1.067 711 V HN 0.290 nan 8.190 nan 0.000 0.485 712 H N 3.089 122.143 119.070 -0.026 0.000 2.790 712 H HA 0.093 4.648 4.556 -0.002 0.000 0.358 712 H C 0.717 175.836 175.328 -0.348 0.000 1.103 712 H CA -0.186 55.742 56.048 -0.200 0.000 1.426 712 H CB 0.600 30.188 29.762 -0.291 0.000 1.424 712 H HN 0.560 nan 8.280 nan 0.000 0.599 713 F N 1.594 121.261 119.950 -0.471 0.000 2.184 713 F HA -0.333 4.193 4.527 -0.002 0.000 0.301 713 F C 2.565 178.125 175.800 -0.401 0.000 1.076 713 F CA 1.880 59.472 58.000 -0.681 0.000 1.295 713 F CB -0.202 38.568 39.000 -0.383 0.000 1.026 713 F HN 0.704 nan 8.300 nan 0.000 0.494 714 Q N 0.166 119.846 119.800 -0.199 0.000 2.103 714 Q HA -0.359 3.980 4.340 -0.002 0.000 0.213 714 Q C 2.079 177.876 176.000 -0.339 0.000 1.008 714 Q CA 2.816 58.441 55.803 -0.296 0.000 0.879 714 Q CB -0.386 28.105 28.738 -0.411 0.000 0.946 714 Q HN 0.634 nan 8.270 nan 0.000 0.413 715 Q N -0.600 119.060 119.800 -0.233 0.000 2.119 715 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 715 Q C 2.302 178.250 176.000 -0.086 0.000 0.972 715 Q CA 1.463 57.260 55.803 -0.009 0.000 0.847 715 Q CB -0.053 28.755 28.738 0.117 0.000 0.903 715 Q HN 0.285 nan 8.270 nan 0.000 0.433 716 S N 0.971 116.544 115.700 -0.211 0.000 2.371 716 S HA -0.044 4.424 4.470 -0.002 0.000 0.224 716 S C 2.132 176.516 174.600 -0.360 0.000 1.029 716 S CA 0.823 58.870 58.200 -0.254 0.000 0.978 716 S CB -0.193 62.865 63.200 -0.237 0.000 0.833 716 S HN 0.499 nan 8.310 nan 0.000 0.466 717 A N 1.473 123.984 122.820 -0.514 0.000 1.908 717 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 717 A C 2.127 179.621 177.584 -0.150 0.000 1.181 717 A CA 1.334 53.195 52.037 -0.294 0.000 0.627 717 A CB -0.535 18.364 19.000 -0.168 0.000 0.818 717 A HN 0.399 nan 8.150 nan 0.000 0.445 718 Q N -0.396 119.325 119.800 -0.131 0.000 2.119 718 Q HA -0.059 4.280 4.340 -0.002 0.000 0.201 718 Q C 2.182 178.127 176.000 -0.092 0.000 0.972 718 Q CA 1.168 56.938 55.803 -0.054 0.000 0.847 718 Q CB -0.395 28.385 28.738 0.071 0.000 0.903 718 Q HN 0.800 nan 8.270 nan 0.000 0.433 719 I N 1.172 121.662 120.570 -0.133 0.000 2.163 719 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 719 I C 2.574 178.522 176.117 -0.283 0.000 1.085 719 I CA 1.650 62.822 61.300 -0.214 0.000 1.347 719 I CB -0.653 37.227 38.000 -0.200 0.000 1.044 719 I HN 0.195 nan 8.210 nan 0.000 0.408 720 S N 0.772 116.339 115.700 -0.222 0.000 2.382 720 S HA -0.243 4.226 4.470 -0.002 0.000 0.228 720 S C 2.042 176.601 174.600 -0.068 0.000 1.027 720 S CA 1.214 59.307 58.200 -0.178 0.000 0.991 720 S CB -0.424 62.839 63.200 0.106 0.000 0.823 720 S HN 0.359 nan 8.310 nan 0.000 0.469 721 K N 1.520 121.889 120.400 -0.050 0.000 2.063 721 K HA -0.017 4.302 4.320 -0.002 0.000 0.208 721 K C 2.317 178.891 176.600 -0.043 0.000 1.048 721 K CA 1.258 57.533 56.287 -0.019 0.000 0.928 721 K CB -0.590 31.898 32.500 -0.020 0.000 0.713 721 K HN 0.494 nan 8.250 nan 0.000 0.442 722 A N 0.786 123.546 122.820 -0.100 0.000 1.929 722 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 722 A C 2.033 179.535 177.584 -0.136 0.000 1.176 722 A CA 1.016 52.986 52.037 -0.112 0.000 0.628 722 A CB -0.494 18.416 19.000 -0.149 0.000 0.816 722 A HN 0.276 nan 8.150 nan 0.000 0.444 723 L N -0.252 120.831 121.223 -0.233 0.000 2.131 723 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 723 L C 2.441 179.319 176.870 0.013 0.000 1.092 723 L CA 0.976 55.679 54.840 -0.228 0.000 0.759 723 L CB -0.522 41.179 42.059 -0.597 0.000 0.903 723 L HN 0.268 nan 8.230 nan 0.000 0.435 724 V N -0.787 119.165 119.914 0.063 0.000 2.323 724 V HA -0.237 3.882 4.120 -0.002 0.000 0.244 724 V C 2.014 178.140 176.094 0.055 0.000 1.041 724 V CA 1.676 64.042 62.300 0.111 0.000 1.025 724 V CB -0.537 31.353 31.823 0.112 0.000 0.656 724 V HN 0.390 nan 8.190 nan 0.000 0.451 725 D N 0.125 120.537 120.400 0.020 0.000 2.221 725 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 725 D C 1.759 178.068 176.300 0.015 0.000 0.982 725 D CA 1.206 55.213 54.000 0.012 0.000 0.857 725 D CB 0.108 40.907 40.800 -0.003 0.000 0.934 725 D HN 0.383 nan 8.370 nan 0.000 0.475 726 V N -0.830 119.092 119.914 0.014 0.000 3.528 726 V HA 0.248 4.367 4.120 -0.002 0.000 0.294 726 V C 1.093 177.211 176.094 0.040 0.000 1.404 726 V CA 0.516 62.827 62.300 0.018 0.000 1.065 726 V CB 0.613 32.437 31.823 0.001 0.000 0.904 726 V HN 0.294 nan 8.190 nan 0.000 0.435 727 G N 1.146 109.980 108.800 0.057 0.000 2.291 727 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.271 727 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.271 727 G C -0.178 174.785 174.900 0.104 0.000 1.099 727 G CA 0.292 45.437 45.100 0.076 0.000 0.919 727 G HN 0.376 nan 8.290 nan 0.000 0.496 728 V N 0.148 120.150 119.914 0.146 0.000 2.513 728 V HA 0.530 4.649 4.120 -0.002 0.000 0.299 728 V C 0.232 176.516 176.094 0.317 0.000 1.035 728 V CA -0.669 61.748 62.300 0.195 0.000 0.889 728 V CB 1.940 33.867 31.823 0.173 0.000 0.988 728 V HN 0.429 nan 8.190 nan 0.000 0.440 729 D N 3.613 124.170 120.400 0.262 0.000 2.255 729 D HA 0.630 5.268 4.640 -0.002 0.000 0.249 729 D C -0.793 175.736 176.300 0.382 0.000 1.078 729 D CA 0.279 54.416 54.000 0.228 0.000 0.896 729 D CB 0.780 41.644 40.800 0.107 0.000 1.194 729 D HN 0.369 nan 8.370 nan 0.000 0.429 730 F N -0.440 119.592 119.950 0.136 0.000 2.719 730 F HA 0.426 4.952 4.527 -0.002 0.000 0.309 730 F C -1.291 174.564 175.800 0.092 0.000 1.138 730 F CA -1.087 57.013 58.000 0.168 0.000 0.943 730 F CB 0.703 39.839 39.000 0.226 0.000 1.304 730 F HN 0.186 nan 8.300 nan 0.000 0.445 731 Q N 1.569 121.424 119.800 0.092 0.000 2.204 731 Q HA 0.899 5.238 4.340 -0.002 0.000 0.254 731 Q C -0.947 175.043 176.000 -0.016 0.000 0.981 731 Q CA -1.210 54.566 55.803 -0.044 0.000 0.897 731 Q CB 2.261 31.040 28.738 0.069 0.000 1.273 731 Q HN 0.997 nan 8.270 nan 0.000 0.464 732 A N 1.175 123.970 122.820 -0.042 0.000 2.566 732 A HA 0.876 5.195 4.320 -0.002 0.000 0.292 732 A C -1.592 175.953 177.584 -0.066 0.000 1.112 732 A CA -0.578 51.460 52.037 0.001 0.000 0.707 732 A CB 2.030 21.078 19.000 0.081 0.000 1.302 732 A HN 0.608 nan 8.150 nan 0.000 0.409 733 M N 0.846 120.388 119.600 -0.097 0.000 2.296 733 M HA 0.533 5.012 4.480 -0.002 0.000 0.268 733 M C -2.108 174.051 176.300 -0.236 0.000 1.048 733 M CA -0.391 54.700 55.300 -0.348 0.000 0.966 733 M CB 1.104 33.422 32.600 -0.471 0.000 1.912 733 M HN 1.003 nan 8.290 nan 0.000 0.484 734 W N 4.458 125.580 121.300 -0.298 0.000 2.516 734 W HA 0.773 5.432 4.660 -0.002 0.000 0.343 734 W C -1.845 174.361 176.519 -0.521 0.000 1.094 734 W CA -0.751 56.487 57.345 -0.177 0.000 1.250 734 W CB 0.406 29.843 29.460 -0.039 0.000 1.308 734 W HN 0.613 nan 8.180 nan 0.000 0.588 735 Y N 2.728 123.149 120.300 0.202 0.000 2.915 735 Y HA 0.223 4.771 4.550 -0.002 0.000 0.350 735 Y C 1.051 177.072 175.900 0.201 0.000 1.061 735 Y CA -1.121 57.024 58.100 0.076 0.000 1.179 735 Y CB 0.398 38.864 38.460 0.010 0.000 1.180 735 Y HN 0.636 nan 8.280 nan 0.000 0.605 736 T N 1.894 116.696 114.554 0.413 0.000 2.588 736 T HA -0.161 4.188 4.350 -0.002 0.000 0.236 736 T C 0.702 175.511 174.700 0.183 0.000 1.027 736 T CA 1.520 63.780 62.100 0.267 0.000 1.167 736 T CB -0.080 68.896 68.868 0.180 0.000 1.014 736 T HN 0.853 nan 8.240 nan 0.000 0.476 737 D N 1.091 121.575 120.400 0.140 0.000 2.653 737 D HA -0.120 4.519 4.640 -0.002 0.000 0.184 737 D C 0.016 176.480 176.300 0.274 0.000 0.993 737 D CA 1.548 55.593 54.000 0.075 0.000 1.027 737 D CB -0.770 39.884 40.800 -0.245 0.000 1.089 737 D HN 0.715 nan 8.370 nan 0.000 0.447 738 E N 1.496 121.852 120.200 0.260 0.000 2.344 738 E HA 0.258 4.607 4.350 -0.002 0.000 0.270 738 E C 0.620 177.394 176.600 0.291 0.000 1.021 738 E CA 0.071 56.629 56.400 0.265 0.000 0.887 738 E CB 0.857 30.695 29.700 0.230 0.000 0.997 738 E HN 0.471 nan 8.360 nan 0.000 0.429 739 D N 0.542 121.122 120.400 0.300 0.000 2.453 739 D HA -0.045 4.594 4.640 -0.002 0.000 0.282 739 D C 1.173 177.682 176.300 0.348 0.000 1.222 739 D CA -0.051 54.142 54.000 0.322 0.000 1.079 739 D CB -0.052 40.959 40.800 0.352 0.000 1.128 739 D HN 0.453 nan 8.370 nan 0.000 0.568 740 H N -1.562 117.683 119.070 0.291 0.000 2.422 740 H HA 0.023 4.578 4.556 -0.002 0.000 0.298 740 H C 2.011 177.604 175.328 0.442 0.000 1.098 740 H CA 2.395 58.640 56.048 0.329 0.000 1.315 740 H CB -0.509 29.432 29.762 0.299 0.000 1.382 740 H HN 0.477 nan 8.280 nan 0.000 0.523 741 G N 0.198 109.171 108.800 0.287 0.000 2.421 741 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.217 741 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.217 741 G C 0.544 175.661 174.900 0.362 0.000 1.143 741 G CA 0.469 45.690 45.100 0.202 0.000 0.784 741 G HN 0.556 nan 8.290 nan 0.000 0.541 742 I N -0.084 120.662 120.570 0.294 0.000 7.174 742 I HA -0.287 3.882 4.170 -0.002 0.000 0.126 742 I C 1.195 177.425 176.117 0.188 0.000 1.730 742 I CA 0.112 61.525 61.300 0.189 0.000 2.263 742 I CB -1.255 36.802 38.000 0.094 0.000 3.407 742 I HN 0.268 nan 8.210 nan 0.000 0.233 743 A N 2.272 125.171 122.820 0.131 0.000 2.312 743 A HA 0.280 4.598 4.320 -0.002 0.000 0.215 743 A C 1.067 178.685 177.584 0.056 0.000 1.256 743 A CA 0.628 52.698 52.037 0.056 0.000 0.966 743 A CB 0.337 19.350 19.000 0.022 0.000 1.053 743 A HN 0.748 nan 8.150 nan 0.000 0.510 744 S N 1.260 117.017 115.700 0.095 0.000 2.558 744 S HA 0.119 4.588 4.470 -0.002 0.000 0.293 744 S C 1.272 175.938 174.600 0.111 0.000 1.292 744 S CA 0.417 58.673 58.200 0.094 0.000 1.063 744 S CB 0.689 63.951 63.200 0.104 0.000 0.831 744 S HN 0.827 nan 8.310 nan 0.000 0.499 745 S N 2.854 118.611 115.700 0.095 0.000 2.370 745 S HA -0.208 4.261 4.470 -0.002 0.000 0.226 745 S C 2.173 176.844 174.600 0.118 0.000 1.033 745 S CA 1.485 59.755 58.200 0.117 0.000 1.011 745 S CB -1.957 61.284 63.200 0.068 0.000 0.852 745 S HN 1.117 nan 8.310 nan 0.000 0.457 746 T N 1.593 116.201 114.554 0.090 0.000 2.622 746 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 746 T C 2.029 176.790 174.700 0.103 0.000 1.047 746 T CA 1.557 63.710 62.100 0.087 0.000 1.159 746 T CB -1.134 67.781 68.868 0.079 0.000 0.863 746 T HN 0.549 nan 8.240 nan 0.000 0.422 747 A N 1.500 124.367 122.820 0.079 0.000 1.902 747 A HA -0.113 4.205 4.320 -0.002 0.000 0.217 747 A C 2.270 179.832 177.584 -0.038 0.000 1.181 747 A CA 2.229 54.254 52.037 -0.021 0.000 0.623 747 A CB -1.390 17.554 19.000 -0.093 0.000 0.818 747 A HN 0.827 nan 8.150 nan 0.000 0.443 748 H N 0.254 119.317 119.070 -0.012 0.000 2.319 748 H HA -0.176 4.379 4.556 -0.002 0.000 0.297 748 H C 2.039 177.463 175.328 0.159 0.000 1.097 748 H CA 2.394 58.496 56.048 0.091 0.000 1.285 748 H CB -0.342 29.479 29.762 0.098 0.000 1.368 748 H HN 0.612 nan 8.280 nan 0.000 0.495 749 Q N -1.413 118.350 119.800 -0.062 0.000 2.170 749 Q HA -0.187 4.152 4.340 -0.002 0.000 0.203 749 Q C 2.080 178.076 176.000 -0.007 0.000 0.976 749 Q CA 1.501 57.244 55.803 -0.100 0.000 0.858 749 Q CB -0.189 28.520 28.738 -0.049 0.000 0.907 749 Q HN 0.696 nan 8.270 nan 0.000 0.433 750 H N 0.550 119.601 119.070 -0.033 0.000 2.363 750 H HA -0.015 4.540 4.556 -0.002 0.000 0.301 750 H C 1.958 177.303 175.328 0.028 0.000 1.074 750 H CA 1.308 57.372 56.048 0.026 0.000 1.354 750 H CB 0.164 29.985 29.762 0.098 0.000 1.397 750 H HN 0.218 nan 8.280 nan 0.000 0.516 751 I N -0.460 120.142 120.570 0.052 0.000 2.286 751 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 751 I C 1.242 177.197 176.117 -0.269 0.000 1.104 751 I CA 1.135 62.388 61.300 -0.078 0.000 1.397 751 I CB -0.094 37.694 38.000 -0.353 0.000 1.072 751 I HN 0.293 nan 8.210 nan 0.000 0.417 752 Y N 1.083 121.248 120.300 -0.225 0.000 2.293 752 Y HA -0.202 4.347 4.550 -0.002 0.000 0.291 752 Y C 2.701 178.494 175.900 -0.178 0.000 1.137 752 Y CA 1.837 59.684 58.100 -0.421 0.000 1.202 752 Y CB -0.973 37.223 38.460 -0.441 0.000 0.990 752 Y HN 0.148 nan 8.280 nan 0.000 0.537 753 T N -1.420 113.134 114.554 -0.001 0.000 2.614 753 T HA -0.255 4.094 4.350 -0.002 0.000 0.263 753 T C 1.579 176.244 174.700 -0.058 0.000 1.055 753 T CA 1.946 63.998 62.100 -0.081 0.000 1.162 753 T CB -0.619 68.186 68.868 -0.105 0.000 0.863 753 T HN 0.365 nan 8.240 nan 0.000 0.414 754 H N 0.780 119.830 119.070 -0.033 0.000 2.321 754 H HA -0.033 4.522 4.556 -0.002 0.000 0.295 754 H C 2.202 177.585 175.328 0.091 0.000 1.102 754 H CA 1.895 57.993 56.048 0.084 0.000 1.266 754 H CB -0.347 29.472 29.762 0.095 0.000 1.363 754 H HN 0.278 nan 8.280 nan 0.000 0.492 755 M N -1.128 118.485 119.600 0.020 0.000 2.175 755 M HA -0.154 4.325 4.480 -0.002 0.000 0.264 755 M C 2.468 178.911 176.300 0.238 0.000 1.063 755 M CA 1.484 56.783 55.300 -0.002 0.000 1.119 755 M CB 0.082 32.470 32.600 -0.352 0.000 1.377 755 M HN 0.172 nan 8.290 nan 0.000 0.415 756 S N -0.674 115.190 115.700 0.273 0.000 2.368 756 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 756 S C 1.688 176.380 174.600 0.153 0.000 1.030 756 S CA 0.979 59.391 58.200 0.354 0.000 0.999 756 S CB -0.528 62.891 63.200 0.364 0.000 0.844 756 S HN 0.464 nan 8.310 nan 0.000 0.459 757 H N -0.070 119.087 119.070 0.146 0.000 2.321 757 H HA -0.026 4.529 4.556 -0.002 0.000 0.300 757 H C 1.983 177.329 175.328 0.031 0.000 1.087 757 H CA 1.298 57.382 56.048 0.059 0.000 1.319 757 H CB -0.850 28.907 29.762 -0.007 0.000 1.379 757 H HN 0.445 nan 8.280 nan 0.000 0.501 758 F N 1.409 121.360 119.950 0.002 0.000 2.065 758 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 758 F C 2.327 178.078 175.800 -0.081 0.000 1.112 758 F CA 1.205 59.166 58.000 -0.065 0.000 1.212 758 F CB -0.245 38.692 39.000 -0.105 0.000 0.975 758 F HN -0.023 nan 8.300 nan 0.000 0.476 759 I N 0.536 121.139 120.570 0.056 0.000 2.315 759 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 759 I C 2.184 178.141 176.117 -0.266 0.000 1.117 759 I CA 1.294 62.444 61.300 -0.250 0.000 1.404 759 I CB -1.242 36.680 38.000 -0.130 0.000 1.071 759 I HN 0.236 nan 8.210 nan 0.000 0.419 760 K N 0.902 121.280 120.400 -0.037 0.000 2.057 760 K HA -0.245 4.074 4.320 -0.002 0.000 0.207 760 K C 2.053 178.655 176.600 0.002 0.000 1.049 760 K CA 1.792 58.104 56.287 0.041 0.000 0.931 760 K CB -0.270 32.295 32.500 0.109 0.000 0.714 760 K HN 0.432 nan 8.250 nan 0.000 0.440 761 Q N 1.027 120.790 119.800 -0.062 0.000 2.083 761 Q HA -0.133 4.206 4.340 -0.002 0.000 0.198 761 Q C 2.235 178.135 176.000 -0.168 0.000 0.969 761 Q CA 1.803 57.546 55.803 -0.099 0.000 0.838 761 Q CB -1.127 27.548 28.738 -0.104 0.000 0.900 761 Q HN 0.302 nan 8.270 nan 0.000 0.436 762 c N -0.376 118.008 118.600 -0.361 0.000 2.410 762 c HA -0.013 4.555 4.570 -0.002 0.000 0.281 762 c C 1.692 175.738 174.090 -0.072 0.000 1.318 762 c CA 0.482 56.589 56.329 -0.370 0.000 1.776 762 c CB -1.310 40.796 42.510 -0.673 0.000 1.942 762 c HN 0.614 nan 8.230 nan 0.000 0.508 763 F N 1.183 121.085 119.950 -0.080 0.000 2.754 763 F HA 0.242 4.768 4.527 -0.002 0.000 0.297 763 F C 1.655 177.430 175.800 -0.041 0.000 1.122 763 F CA 0.624 58.596 58.000 -0.045 0.000 1.400 763 F CB -0.850 38.133 39.000 -0.029 0.000 1.117 763 F HN 0.219 nan 8.300 nan 0.000 0.587 764 S N 0.834 116.608 115.700 0.124 0.000 3.990 764 S HA -0.155 4.314 4.470 -0.002 0.000 0.346 764 S C -0.323 174.313 174.600 0.061 0.000 1.030 764 S CA -0.083 58.154 58.200 0.062 0.000 1.011 764 S CB -2.158 61.066 63.200 0.040 0.000 0.863 764 S HN 0.188 nan 8.310 nan 0.000 0.485 765 L N 1.583 122.852 121.223 0.077 0.000 2.287 765 L HA 0.543 4.881 4.340 -0.002 0.000 0.287 765 L C -1.695 175.213 176.870 0.063 0.000 1.022 765 L CA -1.770 53.114 54.840 0.073 0.000 0.814 765 L CB 1.091 43.211 42.059 0.102 0.000 1.217 765 L HN 0.070 nan 8.230 nan 0.000 0.420 766 P HA 0.000 nan 4.420 nan 0.000 0.216 766 P CA 0.000 63.128 63.100 0.047 0.000 0.800 766 P CB 0.000 31.718 31.700 0.031 0.000 0.726