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 1tkr_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 IKQcFS 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 0.000 174.658 174.600 0.097 0.000 1.055 39 S CA 0.000 58.243 58.200 0.072 0.000 1.107 39 S CB 0.000 63.249 63.200 0.082 0.000 0.593 40 R N 0.585 121.132 120.500 0.078 0.000 3.672 40 R HA -0.143 4.197 4.340 0.000 0.000 0.560 40 R C -0.213 176.143 176.300 0.094 0.000 0.241 40 R CA 1.108 57.258 56.100 0.083 0.000 1.736 40 R CB -0.512 29.839 30.300 0.086 0.000 0.986 40 R HN 0.856 nan 8.270 nan 0.000 0.574 41 K N 0.760 121.221 120.400 0.102 0.000 2.267 41 K HA 0.459 4.780 4.320 0.000 0.000 0.236 41 K C -0.115 176.563 176.600 0.131 0.000 1.030 41 K CA 0.072 56.426 56.287 0.111 0.000 0.930 41 K CB 1.566 34.132 32.500 0.110 0.000 1.182 41 K HN 0.751 nan 8.250 nan 0.000 0.474 42 T N -2.566 112.075 114.554 0.144 0.000 2.910 42 T HA 0.244 4.594 4.350 0.000 0.000 0.279 42 T C -0.459 174.387 174.700 0.242 0.000 0.989 42 T CA -0.651 61.554 62.100 0.175 0.000 0.968 42 T CB 0.378 69.344 68.868 0.164 0.000 1.135 42 T HN 0.478 nan 8.240 nan 0.000 0.562 43 Y N 2.682 123.073 120.300 0.152 0.000 2.627 43 Y HA 0.343 4.893 4.550 0.000 0.000 0.347 43 Y C 1.086 177.159 175.900 0.288 0.000 1.099 43 Y CA -0.544 57.687 58.100 0.217 0.000 1.408 43 Y CB -0.620 37.935 38.460 0.159 0.000 1.247 43 Y HN 0.998 nan 8.280 nan 0.000 0.506 44 T N 1.730 116.315 114.554 0.051 0.000 2.766 44 T HA 0.005 4.355 4.350 0.000 0.000 0.295 44 T C 1.135 175.714 174.700 -0.203 0.000 1.024 44 T CA -0.545 61.584 62.100 0.047 0.000 1.018 44 T CB 0.949 69.802 68.868 -0.026 0.000 1.002 44 T HN 0.676 nan 8.240 nan 0.000 0.532 45 L N 1.124 122.010 121.223 -0.562 0.000 2.083 45 L HA 0.026 4.367 4.340 0.000 0.000 0.209 45 L C 2.581 179.278 176.870 -0.288 0.000 1.083 45 L CA 2.075 56.457 54.840 -0.764 0.000 0.752 45 L CB -1.559 39.920 42.059 -0.966 0.000 0.899 45 L HN 0.963 nan 8.230 nan 0.000 0.433 46 T N -0.500 113.913 114.554 -0.236 0.000 2.708 46 T HA -0.160 4.191 4.350 0.000 0.000 0.266 46 T C 1.508 176.089 174.700 -0.199 0.000 1.037 46 T CA 1.408 63.402 62.100 -0.177 0.000 1.146 46 T CB -0.394 68.395 68.868 -0.133 0.000 0.865 46 T HN 0.389 nan 8.240 nan 0.000 0.435 47 D N 0.290 120.533 120.400 -0.260 0.000 2.133 47 D HA -0.140 4.500 4.640 0.000 0.000 0.192 47 D C 1.773 177.926 176.300 -0.246 0.000 1.001 47 D CA 1.350 55.144 54.000 -0.343 0.000 0.844 47 D CB -0.431 40.038 40.800 -0.551 0.000 0.944 47 D HN 0.452 nan 8.370 nan 0.000 0.447 48 Y N 1.266 121.359 120.300 -0.346 0.000 2.163 48 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 48 Y C 2.237 178.128 175.900 -0.016 0.000 1.136 48 Y CA 1.179 59.267 58.100 -0.021 0.000 1.147 48 Y CB -0.599 37.947 38.460 0.144 0.000 0.987 48 Y HN -0.083 nan 8.280 nan 0.000 0.509 49 L N -0.008 120.981 121.223 -0.388 0.000 2.093 49 L HA -0.149 4.191 4.340 0.000 0.000 0.208 49 L C 2.121 178.847 176.870 -0.240 0.000 1.085 49 L CA 1.182 55.767 54.840 -0.425 0.000 0.755 49 L CB -0.413 41.489 42.059 -0.262 0.000 0.904 49 L HN 0.023 nan 8.230 nan 0.000 0.435 50 K N -0.063 120.227 120.400 -0.184 0.000 2.426 50 K HA 0.002 4.322 4.320 0.000 0.000 0.193 50 K C 0.219 176.747 176.600 -0.121 0.000 1.028 50 K CA 0.057 56.263 56.287 -0.134 0.000 1.047 50 K CB -0.502 31.920 32.500 -0.129 0.000 0.821 50 K HN 0.326 nan 8.250 nan 0.000 0.513 51 N N 1.598 120.227 118.700 -0.118 0.000 2.714 51 N HA -0.212 4.528 4.740 0.000 0.000 0.253 51 N C 0.568 176.039 175.510 -0.064 0.000 1.024 51 N CA 0.463 53.488 53.050 -0.041 0.000 0.726 51 N CB -0.455 38.009 38.487 -0.037 0.000 0.908 51 N HN 0.350 nan 8.380 nan 0.000 0.542 52 T N -2.332 112.120 114.554 -0.170 0.000 3.035 52 T HA -0.070 4.281 4.350 0.000 0.000 0.268 52 T C 0.302 174.772 174.700 -0.384 0.000 1.109 52 T CA 0.941 62.842 62.100 -0.332 0.000 1.119 52 T CB -0.058 68.493 68.868 -0.529 0.000 0.900 52 T HN 0.331 nan 8.240 nan 0.000 0.503 53 Y N 1.743 122.117 120.300 0.124 0.000 2.464 53 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 53 Y C 0.310 176.309 175.900 0.166 0.000 0.969 53 Y CA -1.594 56.607 58.100 0.170 0.000 1.270 53 Y CB 0.915 39.540 38.460 0.274 0.000 1.103 53 Y HN -0.017 nan 8.280 nan 0.000 0.491 54 R N 3.044 123.692 120.500 0.247 0.000 2.407 54 R HA 0.555 4.895 4.340 0.000 0.000 0.303 54 R C -0.932 175.481 176.300 0.187 0.000 0.981 54 R CA -0.878 55.333 56.100 0.184 0.000 0.905 54 R CB 1.424 31.791 30.300 0.113 0.000 1.099 54 R HN 0.591 nan 8.270 nan 0.000 0.459 55 L N 3.863 125.195 121.223 0.182 0.000 2.342 55 L HA 0.225 4.565 4.340 0.000 0.000 0.285 55 L C 0.376 177.342 176.870 0.160 0.000 1.095 55 L CA -0.163 54.788 54.840 0.185 0.000 0.843 55 L CB 0.359 42.539 42.059 0.201 0.000 1.201 55 L HN 0.369 nan 8.230 nan 0.000 0.445 56 K N 3.886 124.377 120.400 0.152 0.000 2.448 56 K HA 0.326 4.646 4.320 0.000 0.000 0.278 56 K C -0.339 176.358 176.600 0.161 0.000 1.009 56 K CA -0.006 56.360 56.287 0.131 0.000 0.995 56 K CB 0.766 33.338 32.500 0.120 0.000 0.917 56 K HN 0.434 nan 8.250 nan 0.000 0.481 57 L N 1.765 123.024 121.223 0.060 0.000 2.341 57 L HA 0.473 4.813 4.340 0.000 0.000 0.267 57 L C -0.713 175.973 176.870 -0.306 0.000 1.022 57 L CA -0.999 53.788 54.840 -0.088 0.000 0.844 57 L CB 0.617 42.664 42.059 -0.019 0.000 1.436 57 L HN 0.549 nan 8.230 nan 0.000 0.483 58 Y N 0.040 119.886 120.300 -0.757 0.000 2.632 58 Y HA 0.258 4.808 4.550 0.000 0.000 0.291 58 Y C -0.720 174.991 175.900 -0.316 0.000 1.098 58 Y CA -0.426 57.363 58.100 -0.518 0.000 1.271 58 Y CB 1.026 38.966 38.460 -0.868 0.000 1.120 58 Y HN 0.379 nan 8.280 nan 0.000 0.574 59 S N 4.605 120.223 115.700 -0.136 0.000 2.448 59 S HA 0.566 5.036 4.470 0.000 0.000 0.279 59 S C -0.558 174.003 174.600 -0.064 0.000 1.195 59 S CA -0.371 57.786 58.200 -0.070 0.000 1.051 59 S CB -0.195 62.971 63.200 -0.058 0.000 0.948 59 S HN 0.510 nan 8.310 nan 0.000 0.493 60 L N 1.994 123.154 121.223 -0.105 0.000 2.301 60 L HA 0.801 5.141 4.340 0.000 0.000 0.264 60 L C -0.226 176.561 176.870 -0.139 0.000 1.016 60 L CA -0.835 53.896 54.840 -0.183 0.000 0.821 60 L CB 1.001 42.632 42.059 -0.714 0.000 1.346 60 L HN 0.321 nan 8.230 nan 0.000 0.429 61 R N 0.924 121.381 120.500 -0.072 0.000 2.507 61 R HA 0.289 4.629 4.340 0.000 0.000 0.298 61 R C -1.888 174.473 176.300 0.101 0.000 1.087 61 R CA -0.439 55.683 56.100 0.037 0.000 0.917 61 R CB 0.894 31.247 30.300 0.089 0.000 1.173 61 R HN 0.851 nan 8.270 nan 0.000 0.472 62 W N 5.344 126.762 121.300 0.197 0.000 2.322 62 W HA 0.057 4.717 4.660 0.000 0.000 0.328 62 W C 1.828 178.453 176.519 0.176 0.000 1.395 62 W CA -0.247 57.233 57.345 0.224 0.000 1.267 62 W CB 0.457 30.041 29.460 0.207 0.000 1.259 62 W HN 0.567 nan 8.180 nan 0.000 0.560 63 I N 0.297 121.105 120.570 0.397 0.000 4.070 63 I HA 0.251 4.421 4.170 0.000 0.000 0.328 63 I C 0.763 177.038 176.117 0.263 0.000 1.298 63 I CA 0.053 61.501 61.300 0.247 0.000 1.173 63 I CB -0.235 37.845 38.000 0.133 0.000 1.051 63 I HN 0.311 nan 8.210 nan 0.000 0.409 64 S N -0.244 115.675 115.700 0.365 0.000 2.815 64 S HA 0.246 4.716 4.470 0.000 0.000 0.296 64 S C -0.197 174.605 174.600 0.337 0.000 1.224 64 S CA -0.205 58.191 58.200 0.327 0.000 0.938 64 S CB 1.433 64.832 63.200 0.331 0.000 1.285 64 S HN 0.058 nan 8.310 nan 0.000 0.549 65 D N -0.754 119.828 120.400 0.304 0.000 2.339 65 D HA 0.272 4.912 4.640 0.000 0.000 0.217 65 D C 0.709 176.946 176.300 -0.105 0.000 1.050 65 D CA 0.771 54.769 54.000 -0.004 0.000 0.856 65 D CB -0.007 40.697 40.800 -0.159 0.000 0.922 65 D HN 0.590 nan 8.370 nan 0.000 0.518 66 H N -1.658 117.618 119.070 0.344 0.000 3.643 66 H HA 0.442 4.998 4.556 0.000 0.000 0.256 66 H C -0.085 175.419 175.328 0.293 0.000 1.107 66 H CA -0.226 56.036 56.048 0.358 0.000 1.175 66 H CB 0.663 30.571 29.762 0.243 0.000 1.519 66 H HN -0.002 nan 8.280 nan 0.000 0.565 67 E N 0.472 120.963 120.200 0.485 0.000 2.369 67 E HA 0.439 4.789 4.350 0.000 0.000 0.270 67 E C -1.452 175.356 176.600 0.347 0.000 0.909 67 E CA -1.318 55.249 56.400 0.280 0.000 0.775 67 E CB 3.047 32.835 29.700 0.147 0.000 1.270 67 E HN 0.178 nan 8.360 nan 0.000 0.445 68 Y N -1.094 119.234 120.300 0.048 0.000 2.588 68 Y HA 0.608 5.158 4.550 0.000 0.000 0.343 68 Y C -1.792 174.098 175.900 -0.016 0.000 1.065 68 Y CA -1.310 56.709 58.100 -0.135 0.000 1.038 68 Y CB 0.757 38.745 38.460 -0.787 0.000 1.297 68 Y HN 0.370 nan 8.280 nan 0.000 0.467 69 L N 2.992 124.349 121.223 0.224 0.000 2.343 69 L HA 0.447 4.787 4.340 0.000 0.000 0.275 69 L C -1.342 175.734 176.870 0.343 0.000 1.056 69 L CA -1.016 53.925 54.840 0.169 0.000 0.804 69 L CB 1.431 43.484 42.059 -0.009 0.000 1.203 69 L HN 0.778 nan 8.230 nan 0.000 0.440 70 Y N 2.297 122.686 120.300 0.150 0.000 2.373 70 Y HA 0.266 4.816 4.550 0.000 0.000 0.327 70 Y C -0.548 175.341 175.900 -0.019 0.000 1.036 70 Y CA -1.315 56.817 58.100 0.053 0.000 1.265 70 Y CB 0.902 39.462 38.460 0.167 0.000 1.108 70 Y HN 0.412 nan 8.280 nan 0.000 0.471 71 K N 5.631 125.795 120.400 -0.393 0.000 2.079 71 K HA 0.051 4.371 4.320 0.000 0.000 0.255 71 K C 0.394 176.657 176.600 -0.561 0.000 1.114 71 K CA 0.135 56.194 56.287 -0.382 0.000 1.056 71 K CB 0.343 32.677 32.500 -0.276 0.000 1.176 71 K HN 0.740 nan 8.250 nan 0.000 0.353 72 Q N 1.269 120.815 119.800 -0.424 0.000 2.631 72 Q HA -0.070 4.270 4.340 0.000 0.000 0.184 72 Q C 1.432 177.298 176.000 -0.223 0.000 1.157 72 Q CA -0.142 55.462 55.803 -0.332 0.000 1.241 72 Q CB 0.394 29.081 28.738 -0.086 0.000 1.343 72 Q HN 0.455 nan 8.270 nan 0.000 0.671 73 E N 0.420 120.543 120.200 -0.128 0.000 2.012 73 E HA -0.228 4.122 4.350 0.000 0.000 0.211 73 E C 1.456 178.000 176.600 -0.093 0.000 1.029 73 E CA 1.760 58.104 56.400 -0.094 0.000 0.867 73 E CB -0.218 29.452 29.700 -0.051 0.000 0.790 73 E HN 0.461 nan 8.360 nan 0.000 0.482 74 N N 0.950 119.601 118.700 -0.081 0.000 2.324 74 N HA -0.045 4.695 4.740 0.000 0.000 0.192 74 N C 0.867 176.300 175.510 -0.129 0.000 1.046 74 N CA 0.241 53.244 53.050 -0.079 0.000 0.898 74 N CB -0.522 37.932 38.487 -0.055 0.000 1.079 74 N HN 0.294 nan 8.380 nan 0.000 0.456 75 N N 1.741 120.368 118.700 -0.122 0.000 2.381 75 N HA 0.149 4.889 4.740 0.000 0.000 0.254 75 N C -0.310 175.108 175.510 -0.153 0.000 1.264 75 N CA -0.048 52.916 53.050 -0.143 0.000 0.942 75 N CB 1.150 39.578 38.487 -0.098 0.000 1.190 75 N HN 0.084 nan 8.380 nan 0.000 0.495 76 I N 0.218 120.707 120.570 -0.134 0.000 2.378 76 I HA 0.313 4.483 4.170 0.000 0.000 0.291 76 I C -0.045 176.069 176.117 -0.005 0.000 0.992 76 I CA -0.757 60.480 61.300 -0.104 0.000 1.154 76 I CB 1.229 39.143 38.000 -0.143 0.000 1.315 76 I HN 0.255 nan 8.210 nan 0.000 0.448 77 L N 6.108 127.335 121.223 0.007 0.000 2.304 77 L HA 0.709 5.049 4.340 0.000 0.000 0.268 77 L C -0.494 176.350 176.870 -0.043 0.000 1.010 77 L CA -1.139 53.684 54.840 -0.029 0.000 0.813 77 L CB 2.147 44.135 42.059 -0.119 0.000 1.315 77 L HN 0.313 nan 8.230 nan 0.000 0.445 78 V N 0.656 120.467 119.914 -0.171 0.000 2.604 78 V HA 0.562 4.682 4.120 0.000 0.000 0.305 78 V C -1.293 174.537 176.094 -0.439 0.000 1.043 78 V CA -0.274 61.928 62.300 -0.164 0.000 0.888 78 V CB 1.768 33.587 31.823 -0.008 0.000 0.995 78 V HN 0.471 nan 8.190 nan 0.000 0.429 79 F N 4.873 124.534 119.950 -0.480 0.000 2.508 79 F HA 0.511 5.038 4.527 0.000 0.000 0.325 79 F C 0.458 175.976 175.800 -0.469 0.000 1.090 79 F CA -0.559 57.077 58.000 -0.606 0.000 0.945 79 F CB 1.824 40.101 39.000 -1.205 0.000 1.156 79 F HN 0.542 nan 8.300 nan 0.000 0.463 80 N N 2.276 120.925 118.700 -0.086 0.000 2.527 80 N HA 0.220 4.960 4.740 0.000 0.000 0.236 80 N C 0.617 176.068 175.510 -0.098 0.000 0.999 80 N CA 0.092 53.116 53.050 -0.043 0.000 0.935 80 N CB 1.555 40.065 38.487 0.039 0.000 1.132 80 N HN 0.830 nan 8.380 nan 0.000 0.511 81 A N 3.393 126.113 122.820 -0.168 0.000 1.997 81 A HA -0.254 4.066 4.320 0.000 0.000 0.221 81 A C 1.924 179.211 177.584 -0.495 0.000 1.172 81 A CA 1.890 53.728 52.037 -0.333 0.000 0.645 81 A CB -0.434 18.220 19.000 -0.576 0.000 0.813 81 A HN 0.790 nan 8.150 nan 0.000 0.454 82 E N -1.010 118.893 120.200 -0.495 0.000 2.038 82 E HA -0.194 4.157 4.350 0.000 0.000 0.195 82 E C 1.474 177.792 176.600 -0.470 0.000 1.000 82 E CA 2.132 58.245 56.400 -0.478 0.000 0.803 82 E CB -0.368 28.931 29.700 -0.668 0.000 0.750 82 E HN 0.726 nan 8.360 nan 0.000 0.448 83 Y N -2.456 117.846 120.300 0.002 0.000 2.558 83 Y HA 0.412 4.962 4.550 0.000 0.000 0.273 83 Y C 1.803 177.706 175.900 0.005 0.000 1.100 83 Y CA 0.384 58.489 58.100 0.009 0.000 1.276 83 Y CB 0.701 39.169 38.460 0.014 0.000 1.196 83 Y HN 0.221 nan 8.280 nan 0.000 0.527 84 G N 0.262 109.144 108.800 0.138 0.000 2.218 84 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 84 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 84 G C 0.069 175.090 174.900 0.203 0.000 0.994 84 G CA -0.093 45.093 45.100 0.143 0.000 0.637 84 G HN 0.412 nan 8.290 nan 0.000 0.505 85 N N 1.200 119.987 118.700 0.144 0.000 2.453 85 N HA 0.491 5.231 4.740 0.000 0.000 0.253 85 N C 0.166 175.629 175.510 -0.078 0.000 1.252 85 N CA 0.997 54.078 53.050 0.051 0.000 0.917 85 N CB 1.381 39.890 38.487 0.037 0.000 1.117 85 N HN 1.071 nan 8.380 nan 0.000 0.442 86 S N -0.409 115.145 115.700 -0.244 0.000 2.697 86 S HA 0.779 5.249 4.470 0.000 0.000 0.289 86 S C -0.916 173.483 174.600 -0.335 0.000 1.149 86 S CA -0.817 57.059 58.200 -0.541 0.000 0.850 86 S CB 1.471 63.850 63.200 -1.369 0.000 1.151 86 S HN 0.652 nan 8.310 nan 0.000 0.491 87 S N -0.181 115.321 115.700 -0.330 0.000 2.618 87 S HA 0.686 5.156 4.470 0.000 0.000 0.277 87 S C -0.691 173.816 174.600 -0.154 0.000 1.138 87 S CA -0.720 57.369 58.200 -0.186 0.000 0.844 87 S CB 1.501 64.628 63.200 -0.122 0.000 1.127 87 S HN 0.792 nan 8.310 nan 0.000 0.474 88 V N 1.367 121.218 119.914 -0.104 0.000 3.083 88 V HA 0.428 4.549 4.120 0.000 0.000 0.306 88 V C 0.064 176.156 176.094 -0.004 0.000 1.077 88 V CA 0.018 62.282 62.300 -0.061 0.000 1.073 88 V CB 0.779 32.557 31.823 -0.074 0.000 1.081 88 V HN 0.971 nan 8.190 nan 0.000 0.474 89 F N 1.976 121.861 119.950 -0.108 0.000 2.819 89 F HA 0.482 5.009 4.527 0.000 0.000 0.325 89 F C -0.356 175.400 175.800 -0.073 0.000 1.041 89 F CA -0.127 57.825 58.000 -0.081 0.000 1.184 89 F CB 0.975 39.935 39.000 -0.067 0.000 1.019 89 F HN 0.350 nan 8.300 nan 0.000 0.590 90 L N -0.570 120.686 121.223 0.055 0.000 3.481 90 L HA 0.350 4.690 4.340 0.000 0.000 0.267 90 L C -0.128 176.679 176.870 -0.105 0.000 0.972 90 L CA -0.537 54.275 54.840 -0.046 0.000 1.150 90 L CB 0.322 42.399 42.059 0.030 0.000 1.902 90 L HN -0.199 nan 8.230 nan 0.000 0.561 91 E N 1.974 122.087 120.200 -0.145 0.000 2.510 91 E HA -0.075 4.275 4.350 0.000 0.000 0.202 91 E C 1.377 177.892 176.600 -0.142 0.000 1.072 91 E CA 1.389 57.708 56.400 -0.135 0.000 0.883 91 E CB -0.058 29.564 29.700 -0.129 0.000 0.818 91 E HN 0.806 nan 8.360 nan 0.000 0.548 92 N N -0.986 117.609 118.700 -0.175 0.000 2.804 92 N HA -0.336 4.404 4.740 0.000 0.000 0.220 92 N C 0.995 176.473 175.510 -0.053 0.000 0.878 92 N CA 1.847 54.844 53.050 -0.087 0.000 1.387 92 N CB -1.592 36.835 38.487 -0.100 0.000 0.940 92 N HN 0.326 nan 8.380 nan 0.000 0.592 93 S N -1.098 114.533 115.700 -0.114 0.000 2.555 93 S HA 0.026 4.497 4.470 0.000 0.000 0.230 93 S C 1.497 175.977 174.600 -0.200 0.000 0.978 93 S CA 1.484 59.626 58.200 -0.096 0.000 0.934 93 S CB -0.310 62.840 63.200 -0.082 0.000 0.766 93 S HN 0.398 nan 8.310 nan 0.000 0.533 94 T N 1.538 115.837 114.554 -0.426 0.000 2.977 94 T HA 0.043 4.394 4.350 0.000 0.000 0.271 94 T C 0.133 174.352 174.700 -0.802 0.000 1.105 94 T CA 0.991 62.659 62.100 -0.719 0.000 1.116 94 T CB -0.446 67.716 68.868 -1.176 0.000 0.878 94 T HN 0.612 nan 8.240 nan 0.000 0.509 95 F N 0.593 120.499 119.950 -0.073 0.000 2.791 95 F HA 0.364 4.891 4.527 0.000 0.000 0.308 95 F C 1.046 176.870 175.800 0.039 0.000 1.138 95 F CA -1.448 56.533 58.000 -0.032 0.000 1.294 95 F CB 0.005 38.928 39.000 -0.128 0.000 0.975 95 F HN -0.037 nan 8.300 nan 0.000 0.512 96 D N 1.221 121.681 120.400 0.100 0.000 2.265 96 D HA -0.169 4.471 4.640 0.000 0.000 0.208 96 D C 1.012 177.365 176.300 0.087 0.000 0.977 96 D CA 1.260 55.308 54.000 0.079 0.000 0.871 96 D CB 0.002 40.814 40.800 0.021 0.000 0.925 96 D HN 0.599 nan 8.370 nan 0.000 0.485 97 E N -0.663 119.603 120.200 0.110 0.000 3.646 97 E HA 0.083 4.433 4.350 0.000 0.000 0.211 97 E C 0.508 177.188 176.600 0.133 0.000 1.034 97 E CA -0.436 56.012 56.400 0.081 0.000 1.341 97 E CB -0.345 29.380 29.700 0.040 0.000 1.202 97 E HN -0.038 nan 8.360 nan 0.000 0.447 98 F N 1.623 121.584 119.950 0.018 0.000 2.512 98 F HA 0.293 4.821 4.527 0.000 0.000 0.296 98 F C 1.670 177.412 175.800 -0.097 0.000 1.110 98 F CA 1.404 59.397 58.000 -0.013 0.000 1.446 98 F CB 0.406 39.384 39.000 -0.035 0.000 1.092 98 F HN 0.396 nan 8.300 nan 0.000 0.554 99 G N -0.530 108.146 108.800 -0.207 0.000 2.195 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 99 G C 0.234 174.785 174.900 -0.581 0.000 0.984 99 G CA 0.342 45.199 45.100 -0.404 0.000 0.633 99 G HN 0.532 nan 8.290 nan 0.000 0.525 100 H N -0.352 118.556 119.070 -0.269 0.000 2.865 100 H HA 0.664 5.221 4.556 0.000 0.000 0.372 100 H C -0.530 174.828 175.328 0.051 0.000 1.173 100 H CA 0.103 56.060 56.048 -0.151 0.000 1.147 100 H CB 1.725 31.217 29.762 -0.451 0.000 1.805 100 H HN 0.173 nan 8.280 nan 0.000 0.553 101 S N 1.482 117.306 115.700 0.206 0.000 2.513 101 S HA 0.419 4.889 4.470 0.000 0.000 0.276 101 S C -0.066 174.593 174.600 0.098 0.000 1.254 101 S CA -0.652 57.624 58.200 0.128 0.000 1.053 101 S CB -0.243 63.016 63.200 0.098 0.000 0.958 101 S HN 0.362 nan 8.310 nan 0.000 0.491 102 I N 5.468 126.036 120.570 -0.003 0.000 2.339 102 I HA 0.321 4.491 4.170 0.000 0.000 0.290 102 I C 1.015 177.055 176.117 -0.129 0.000 0.994 102 I CA -0.580 60.624 61.300 -0.161 0.000 1.191 102 I CB 1.410 39.110 38.000 -0.500 0.000 1.343 102 I HN 0.746 nan 8.210 nan 0.000 0.458 103 N N 3.560 122.168 118.700 -0.152 0.000 2.236 103 N HA 0.108 4.848 4.740 0.000 0.000 0.196 103 N C -0.354 175.069 175.510 -0.144 0.000 1.114 103 N CA 0.054 53.014 53.050 -0.150 0.000 0.859 103 N CB 0.812 39.156 38.487 -0.237 0.000 0.982 103 N HN 0.511 nan 8.380 nan 0.000 0.493 104 D N -0.462 119.826 120.400 -0.187 0.000 2.706 104 D HA 0.263 4.903 4.640 0.000 0.000 0.225 104 D C -1.795 174.410 176.300 -0.158 0.000 1.241 104 D CA -0.352 53.606 54.000 -0.069 0.000 0.784 104 D CB 1.582 42.353 40.800 -0.049 0.000 1.521 104 D HN -0.074 nan 8.370 nan 0.000 0.461 105 Y N 0.485 120.776 120.300 -0.015 0.000 2.332 105 Y HA 0.368 4.918 4.550 0.000 0.000 0.326 105 Y C 0.213 176.165 175.900 0.088 0.000 0.978 105 Y CA -0.713 57.397 58.100 0.017 0.000 1.205 105 Y CB 2.121 40.589 38.460 0.015 0.000 1.131 105 Y HN 0.070 nan 8.280 nan 0.000 0.462 106 S N 5.172 121.045 115.700 0.290 0.000 2.520 106 S HA 0.591 5.061 4.470 0.000 0.000 0.324 106 S C -0.505 174.384 174.600 0.483 0.000 1.069 106 S CA -0.510 57.905 58.200 0.357 0.000 1.121 106 S CB -0.213 63.207 63.200 0.368 0.000 0.971 106 S HN 0.573 nan 8.310 nan 0.000 0.463 107 I N 4.559 125.273 120.570 0.240 0.000 2.474 107 I HA 0.191 4.361 4.170 0.000 0.000 0.287 107 I C 1.042 176.970 176.117 -0.315 0.000 1.048 107 I CA -0.463 60.867 61.300 0.051 0.000 1.383 107 I CB 1.311 39.256 38.000 -0.091 0.000 1.412 107 I HN 0.702 nan 8.210 nan 0.000 0.531 108 S N 7.313 122.551 115.700 -0.770 0.000 2.568 108 S HA 0.155 4.625 4.470 0.000 0.000 0.282 108 S C -1.377 172.903 174.600 -0.533 0.000 1.338 108 S CA -1.003 56.351 58.200 -1.409 0.000 1.045 108 S CB 0.648 63.023 63.200 -1.374 0.000 0.873 108 S HN 0.537 nan 8.310 nan 0.000 0.516 109 P HA -0.106 nan 4.420 nan 0.000 0.226 109 P C 0.696 177.940 177.300 -0.093 0.000 1.146 109 P CA 0.881 63.896 63.100 -0.142 0.000 0.773 109 P CB 0.054 31.706 31.700 -0.081 0.000 0.772 110 D N -0.038 120.292 120.400 -0.116 0.000 2.149 110 D HA -0.057 4.583 4.640 0.000 0.000 0.201 110 D C 1.740 178.043 176.300 0.005 0.000 0.972 110 D CA 1.800 55.791 54.000 -0.015 0.000 0.835 110 D CB -0.407 40.459 40.800 0.110 0.000 0.966 110 D HN 0.211 nan 8.370 nan 0.000 0.476 111 G N 0.521 109.312 108.800 -0.014 0.000 2.157 111 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 111 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 111 G C 0.915 175.857 174.900 0.070 0.000 0.979 111 G CA 0.551 45.716 45.100 0.108 0.000 0.650 111 G HN 0.418 nan 8.290 nan 0.000 0.529 112 Q N -1.489 118.263 119.800 -0.081 0.000 2.392 112 Q HA 0.431 4.772 4.340 0.000 0.000 0.219 112 Q C 0.099 175.669 176.000 -0.717 0.000 0.895 112 Q CA 0.492 56.067 55.803 -0.379 0.000 0.929 112 Q CB 0.644 29.116 28.738 -0.443 0.000 1.077 112 Q HN 0.520 nan 8.270 nan 0.000 0.532 113 F N -0.087 119.823 119.950 -0.067 0.000 2.588 113 F HA 0.524 5.051 4.527 0.000 0.000 0.314 113 F C -0.478 175.416 175.800 0.158 0.000 1.069 113 F CA -1.031 56.989 58.000 0.034 0.000 0.931 113 F CB 1.685 40.702 39.000 0.030 0.000 1.260 113 F HN -0.237 nan 8.300 nan 0.000 0.465 114 I N 3.136 124.041 120.570 0.558 0.000 2.447 114 I HA 0.308 4.478 4.170 0.000 0.000 0.287 114 I C -1.403 175.020 176.117 0.509 0.000 1.023 114 I CA -0.856 60.756 61.300 0.519 0.000 1.083 114 I CB 2.077 40.374 38.000 0.496 0.000 1.245 114 I HN 0.309 nan 8.210 nan 0.000 0.434 115 L N 7.822 129.360 121.223 0.524 0.000 2.261 115 L HA 0.443 4.783 4.340 0.000 0.000 0.289 115 L C -0.702 176.228 176.870 0.101 0.000 1.059 115 L CA 0.024 55.038 54.840 0.290 0.000 0.816 115 L CB 0.490 42.660 42.059 0.185 0.000 1.191 115 L HN 0.425 nan 8.230 nan 0.000 0.431 116 L N 5.028 126.208 121.223 -0.071 0.000 2.275 116 L HA 0.465 4.805 4.340 0.000 0.000 0.288 116 L C 0.102 176.823 176.870 -0.247 0.000 1.046 116 L CA -0.357 54.264 54.840 -0.365 0.000 0.805 116 L CB 1.303 42.915 42.059 -0.745 0.000 1.193 116 L HN 0.609 nan 8.230 nan 0.000 0.426 117 E N 4.037 124.039 120.200 -0.330 0.000 2.151 117 E HA 0.443 4.793 4.350 0.000 0.000 0.275 117 E C -1.587 174.876 176.600 -0.227 0.000 0.936 117 E CA -0.523 55.611 56.400 -0.443 0.000 0.777 117 E CB 1.166 30.642 29.700 -0.374 0.000 1.108 117 E HN 0.452 nan 8.360 nan 0.000 0.401 118 Y N 1.485 121.539 120.300 -0.410 0.000 2.728 118 Y HA 0.449 4.999 4.550 0.000 0.000 0.330 118 Y C -0.279 175.497 175.900 -0.207 0.000 1.234 118 Y CA -1.671 56.285 58.100 -0.238 0.000 1.070 118 Y CB 0.497 38.871 38.460 -0.144 0.000 1.300 118 Y HN 0.511 nan 8.280 nan 0.000 0.467 119 N N 0.045 118.727 118.700 -0.030 0.000 2.738 119 N HA -0.287 4.453 4.740 0.000 0.000 0.249 119 N C -1.217 174.237 175.510 -0.094 0.000 1.047 119 N CA 0.924 53.914 53.050 -0.099 0.000 0.707 119 N CB -1.352 36.968 38.487 -0.278 0.000 0.937 119 N HN 0.830 nan 8.380 nan 0.000 0.545 120 Y N 0.078 120.285 120.300 -0.154 0.000 2.465 120 Y HA 0.340 4.890 4.550 0.000 0.000 0.331 120 Y C -0.001 175.832 175.900 -0.111 0.000 1.102 120 Y CA -0.100 57.895 58.100 -0.174 0.000 1.358 120 Y CB 0.808 39.125 38.460 -0.238 0.000 1.213 120 Y HN 0.012 nan 8.280 nan 0.000 0.525 121 V N 8.157 127.637 119.914 -0.723 0.000 2.462 121 V HA 0.200 4.320 4.120 0.000 0.000 0.288 121 V C -0.354 175.283 176.094 -0.761 0.000 1.020 121 V CA -1.336 60.606 62.300 -0.596 0.000 0.857 121 V CB 1.256 32.910 31.823 -0.282 0.000 1.013 121 V HN 0.761 nan 8.190 nan 0.000 0.431 122 K N 3.855 123.744 120.400 -0.853 0.000 2.295 122 K HA 0.293 4.613 4.320 0.000 0.000 0.270 122 K C 0.407 176.807 176.600 -0.333 0.000 1.011 122 K CA 0.122 56.117 56.287 -0.485 0.000 0.953 122 K CB 1.390 33.793 32.500 -0.162 0.000 0.956 122 K HN 0.789 nan 8.250 nan 0.000 0.477 123 Q N 2.861 122.455 119.800 -0.343 0.000 2.471 123 Q HA 0.180 4.520 4.340 0.000 0.000 0.207 123 Q C -0.103 175.561 176.000 -0.559 0.000 0.889 123 Q CA -0.428 54.953 55.803 -0.704 0.000 0.726 123 Q CB 0.125 28.306 28.738 -0.928 0.000 2.132 123 Q HN 0.732 nan 8.270 nan 0.000 0.531 124 W N 0.125 121.435 121.300 0.016 0.000 1.836 124 W HA 0.343 5.003 4.660 0.000 0.000 0.628 124 W C 1.786 178.292 176.519 -0.021 0.000 1.626 124 W CA -0.531 56.837 57.345 0.038 0.000 1.714 124 W CB -0.162 29.281 29.460 -0.029 0.000 3.166 124 W HN 0.329 nan 8.180 nan 0.000 0.772 125 R N -0.501 120.101 120.500 0.170 0.000 2.083 125 R HA -0.176 4.164 4.340 0.000 0.000 0.237 125 R C 1.840 177.994 176.300 -0.243 0.000 1.137 125 R CA 2.226 58.243 56.100 -0.137 0.000 0.951 125 R CB -0.638 29.420 30.300 -0.402 0.000 0.851 125 R HN 0.461 nan 8.270 nan 0.000 0.434 126 H N -0.965 118.182 119.070 0.128 0.000 2.594 126 H HA 0.233 4.789 4.556 0.000 0.000 0.274 126 H C 0.593 175.986 175.328 0.109 0.000 0.982 126 H CA 0.591 56.728 56.048 0.147 0.000 1.228 126 H CB -0.232 29.590 29.762 0.100 0.000 1.447 126 H HN 0.266 nan 8.280 nan 0.000 0.485 127 S N 1.398 117.074 115.700 -0.040 0.000 2.576 127 S HA 0.255 4.725 4.470 0.000 0.000 0.272 127 S C -0.219 174.222 174.600 -0.265 0.000 1.352 127 S CA -0.240 57.574 58.200 -0.643 0.000 1.021 127 S CB 0.353 62.797 63.200 -1.259 0.000 0.887 127 S HN 0.493 nan 8.310 nan 0.000 0.542 128 Y N -2.763 117.323 120.300 -0.356 0.000 2.786 128 Y HA 0.538 5.088 4.550 0.000 0.000 0.365 128 Y C -0.927 174.941 175.900 -0.053 0.000 1.171 128 Y CA -0.809 57.156 58.100 -0.224 0.000 1.214 128 Y CB 0.220 38.611 38.460 -0.115 0.000 1.411 128 Y HN 0.972 nan 8.280 nan 0.000 0.485 129 T N 0.289 114.939 114.554 0.160 0.000 2.912 129 T HA 1.037 5.387 4.350 0.000 0.000 0.288 129 T C -0.431 174.389 174.700 0.201 0.000 1.030 129 T CA -0.108 62.097 62.100 0.175 0.000 1.020 129 T CB 1.757 70.655 68.868 0.049 0.000 1.056 129 T HN 1.996 nan 8.240 nan 0.000 0.480 130 A N 1.082 124.014 122.820 0.186 0.000 2.601 130 A HA 0.743 5.064 4.320 0.000 0.000 0.291 130 A C -0.445 177.018 177.584 -0.202 0.000 1.075 130 A CA -0.965 51.034 52.037 -0.064 0.000 0.671 130 A CB 1.112 20.031 19.000 -0.135 0.000 1.277 130 A HN 0.841 nan 8.150 nan 0.000 0.417 131 S N -0.520 114.804 115.700 -0.627 0.000 2.654 131 S HA 0.807 5.277 4.470 0.000 0.000 0.283 131 S C -1.301 172.744 174.600 -0.925 0.000 1.180 131 S CA 0.007 57.757 58.200 -0.751 0.000 1.021 131 S CB 0.492 62.900 63.200 -1.320 0.000 1.018 131 S HN 0.454 nan 8.310 nan 0.000 0.532 132 Y N -0.013 120.024 120.300 -0.439 0.000 2.581 132 Y HA 0.570 5.120 4.550 0.000 0.000 0.345 132 Y C -0.229 175.687 175.900 0.026 0.000 1.036 132 Y CA -0.950 57.037 58.100 -0.187 0.000 1.042 132 Y CB 1.817 40.124 38.460 -0.255 0.000 1.289 132 Y HN 0.496 nan 8.280 nan 0.000 0.471 133 D N 1.112 121.651 120.400 0.233 0.000 2.736 133 D HA 0.510 5.150 4.640 0.000 0.000 0.223 133 D C -1.303 175.066 176.300 0.115 0.000 1.231 133 D CA -0.310 53.805 54.000 0.191 0.000 0.818 133 D CB 2.757 43.737 40.800 0.300 0.000 1.587 133 D HN 0.400 nan 8.370 nan 0.000 0.463 134 I N 1.760 122.417 120.570 0.146 0.000 2.433 134 I HA 0.255 4.426 4.170 0.000 0.000 0.292 134 I C -1.007 175.304 176.117 0.323 0.000 1.001 134 I CA -0.956 60.480 61.300 0.228 0.000 1.119 134 I CB 1.806 39.925 38.000 0.198 0.000 1.289 134 I HN 0.247 nan 8.210 nan 0.000 0.438 135 Y N 5.629 126.072 120.300 0.238 0.000 2.342 135 Y HA 0.263 4.813 4.550 0.000 0.000 0.338 135 Y C -0.129 175.933 175.900 0.271 0.000 0.965 135 Y CA -0.799 57.450 58.100 0.248 0.000 1.159 135 Y CB 0.846 39.484 38.460 0.296 0.000 1.157 135 Y HN 0.465 nan 8.280 nan 0.000 0.486 136 D N 6.548 126.851 120.400 -0.162 0.000 2.336 136 D HA 0.068 4.708 4.640 0.000 0.000 0.249 136 D C 0.716 176.657 176.300 -0.598 0.000 1.213 136 D CA 0.289 54.129 54.000 -0.267 0.000 0.870 136 D CB 0.932 41.667 40.800 -0.108 0.000 1.076 136 D HN 0.871 nan 8.370 nan 0.000 0.483 137 L N 3.678 124.599 121.223 -0.503 0.000 2.156 137 L HA -0.110 4.231 4.340 0.000 0.000 0.208 137 L C 2.002 178.671 176.870 -0.334 0.000 1.095 137 L CA 0.354 54.974 54.840 -0.368 0.000 0.770 137 L CB -0.245 41.700 42.059 -0.190 0.000 0.914 137 L HN 0.383 nan 8.230 nan 0.000 0.439 138 N N 1.281 119.760 118.700 -0.368 0.000 2.364 138 N HA -0.178 4.562 4.740 0.000 0.000 0.183 138 N C 1.345 176.735 175.510 -0.200 0.000 1.022 138 N CA 1.295 54.190 53.050 -0.257 0.000 0.883 138 N CB -0.030 38.309 38.487 -0.246 0.000 0.965 138 N HN 0.585 nan 8.380 nan 0.000 0.438 139 K N -0.185 120.076 120.400 -0.231 0.000 2.477 139 K HA 0.249 4.569 4.320 0.000 0.000 0.208 139 K C -0.338 176.144 176.600 -0.196 0.000 1.117 139 K CA -0.393 55.792 56.287 -0.169 0.000 1.039 139 K CB 0.678 33.103 32.500 -0.124 0.000 0.937 139 K HN -0.193 nan 8.250 nan 0.000 0.570 140 R N 1.065 121.374 120.500 -0.319 0.000 3.251 140 R HA -0.210 4.130 4.340 0.000 0.000 0.249 140 R C -0.929 175.223 176.300 -0.247 0.000 0.949 140 R CA 0.779 56.685 56.100 -0.324 0.000 0.645 140 R CB -1.882 28.393 30.300 -0.041 0.000 1.065 140 R HN 0.516 nan 8.270 nan 0.000 0.452 141 Q N -0.064 119.444 119.800 -0.486 0.000 2.377 141 Q HA 0.509 4.849 4.340 0.000 0.000 0.279 141 Q C -1.040 174.961 176.000 0.002 0.000 1.049 141 Q CA -0.718 55.044 55.803 -0.068 0.000 0.825 141 Q CB 1.782 30.503 28.738 -0.028 0.000 1.401 141 Q HN 0.312 nan 8.270 nan 0.000 0.404 142 L N 3.416 124.813 121.223 0.291 0.000 2.367 142 L HA 0.368 4.708 4.340 0.000 0.000 0.275 142 L C -0.142 176.836 176.870 0.180 0.000 1.129 142 L CA -0.245 54.791 54.840 0.326 0.000 0.839 142 L CB 0.473 42.751 42.059 0.365 0.000 1.133 142 L HN 0.597 nan 8.230 nan 0.000 0.453 143 I N 2.641 123.310 120.570 0.165 0.000 2.471 143 I HA -0.010 4.160 4.170 0.000 0.000 0.286 143 I C 1.330 177.502 176.117 0.091 0.000 1.079 143 I CA 0.154 61.520 61.300 0.110 0.000 1.398 143 I CB 1.259 39.322 38.000 0.106 0.000 1.403 143 I HN 0.750 nan 8.210 nan 0.000 0.530 144 T N 1.237 115.828 114.554 0.062 0.000 3.000 144 T HA 0.076 4.426 4.350 0.000 0.000 0.248 144 T C 0.612 175.319 174.700 0.012 0.000 1.034 144 T CA -0.356 61.770 62.100 0.043 0.000 1.060 144 T CB 0.114 69.007 68.868 0.041 0.000 0.983 144 T HN 0.602 nan 8.240 nan 0.000 0.482 145 E N 2.315 122.518 120.200 0.005 0.000 2.331 145 E HA 0.140 4.491 4.350 0.000 0.000 0.272 145 E C -0.497 176.082 176.600 -0.035 0.000 1.036 145 E CA -0.387 56.003 56.400 -0.015 0.000 0.864 145 E CB 0.473 30.167 29.700 -0.010 0.000 1.035 145 E HN 0.295 nan 8.360 nan 0.000 0.408 146 E N 0.335 120.501 120.200 -0.057 0.000 2.269 146 E HA -0.263 4.087 4.350 0.000 0.000 0.223 146 E C 0.114 176.649 176.600 -0.109 0.000 1.244 146 E CA 1.088 57.436 56.400 -0.086 0.000 0.713 146 E CB -1.723 27.930 29.700 -0.078 0.000 1.178 146 E HN 0.744 nan 8.360 nan 0.000 0.370 147 R N -0.499 119.933 120.500 -0.113 0.000 2.726 147 R HA 0.471 4.811 4.340 0.000 0.000 0.272 147 R C 0.837 176.983 176.300 -0.257 0.000 1.097 147 R CA -0.524 55.494 56.100 -0.136 0.000 1.198 147 R CB 0.475 30.727 30.300 -0.080 0.000 1.114 147 R HN 0.072 nan 8.270 nan 0.000 0.550 148 I N 1.858 122.231 120.570 -0.329 0.000 2.588 148 I HA 0.119 4.289 4.170 0.000 0.000 0.283 148 I C -1.754 174.017 176.117 -0.576 0.000 1.119 148 I CA -2.068 58.864 61.300 -0.612 0.000 1.419 148 I CB 0.574 38.164 38.000 -0.682 0.000 1.394 148 I HN 0.499 nan 8.210 nan 0.000 0.562 149 P HA 0.037 nan 4.420 nan 0.000 0.268 149 P C -0.737 176.263 177.300 -0.500 0.000 1.208 149 P CA -0.137 62.442 63.100 -0.869 0.000 0.777 149 P CB 0.368 30.967 31.700 -1.835 0.000 0.875 150 N N 2.332 120.854 118.700 -0.297 0.000 2.424 150 N HA 0.076 4.816 4.740 0.000 0.000 0.257 150 N C 0.359 175.922 175.510 0.088 0.000 1.250 150 N CA 0.130 53.111 53.050 -0.115 0.000 0.946 150 N CB -0.374 38.062 38.487 -0.085 0.000 1.175 150 N HN 0.402 nan 8.380 nan 0.000 0.477 151 N N -1.527 117.220 118.700 0.078 0.000 2.747 151 N HA -0.167 4.574 4.740 0.000 0.000 0.249 151 N C -0.870 174.803 175.510 0.272 0.000 1.107 151 N CA 0.622 53.763 53.050 0.152 0.000 0.707 151 N CB -1.969 36.621 38.487 0.172 0.000 1.054 151 N HN 0.445 nan 8.380 nan 0.000 0.555 152 T N 0.894 115.599 114.554 0.252 0.000 2.901 152 T HA 0.111 4.461 4.350 0.000 0.000 0.301 152 T C 1.723 176.579 174.700 0.260 0.000 1.012 152 T CA 0.076 62.333 62.100 0.262 0.000 1.135 152 T CB 1.212 70.062 68.868 -0.030 0.000 0.936 152 T HN 0.185 nan 8.240 nan 0.000 0.539 153 Q N 1.448 121.404 119.800 0.259 0.000 2.354 153 Q HA 0.175 4.515 4.340 0.000 0.000 0.203 153 Q C 0.070 176.327 176.000 0.428 0.000 0.933 153 Q CA 0.310 56.316 55.803 0.338 0.000 0.901 153 Q CB 0.794 29.719 28.738 0.312 0.000 1.007 153 Q HN 0.695 nan 8.270 nan 0.000 0.495 154 W N -0.493 120.805 121.300 -0.003 0.000 3.499 154 W HA 0.413 5.073 4.660 0.000 0.000 0.288 154 W C -2.367 174.061 176.519 -0.152 0.000 1.258 154 W CA -0.614 56.681 57.345 -0.083 0.000 1.203 154 W CB 1.011 30.388 29.460 -0.138 0.000 1.325 154 W HN -0.372 nan 8.180 nan 0.000 0.564 155 V N 2.992 122.162 119.914 -1.241 0.000 2.932 155 V HA 0.669 4.789 4.120 0.000 0.000 0.307 155 V C -0.593 174.864 176.094 -1.062 0.000 1.147 155 V CA -0.593 61.130 62.300 -0.961 0.000 0.951 155 V CB 1.944 33.166 31.823 -1.002 0.000 1.031 155 V HN 0.481 nan 8.190 nan 0.000 0.426 156 T N 2.951 117.192 114.554 -0.521 0.000 3.295 156 T HA 0.460 4.810 4.350 0.000 0.000 0.331 156 T C -1.219 173.504 174.700 0.038 0.000 1.142 156 T CA -0.295 61.689 62.100 -0.193 0.000 1.078 156 T CB 0.571 69.526 68.868 0.146 0.000 1.150 156 T HN 0.508 nan 8.240 nan 0.000 0.465 157 W N 3.370 124.687 121.300 0.028 0.000 2.089 157 W HA 0.398 5.058 4.660 0.000 0.000 0.355 157 W C 1.418 177.764 176.519 -0.289 0.000 1.305 157 W CA -0.435 56.874 57.345 -0.060 0.000 1.281 157 W CB 0.519 29.957 29.460 -0.037 0.000 1.183 157 W HN 0.803 nan 8.180 nan 0.000 0.604 158 S N 0.899 116.399 115.700 -0.334 0.000 2.608 158 S HA 0.174 4.644 4.470 0.000 0.000 0.261 158 S C -1.879 172.464 174.600 -0.428 0.000 1.314 158 S CA -0.961 56.544 58.200 -1.158 0.000 0.992 158 S CB 0.952 63.475 63.200 -1.128 0.000 0.935 158 S HN 0.259 nan 8.310 nan 0.000 0.564 159 P HA 0.008 nan 4.420 nan 0.000 0.221 159 P C 1.334 178.590 177.300 -0.073 0.000 1.150 159 P CA 0.830 63.886 63.100 -0.074 0.000 0.800 159 P CB -0.089 31.613 31.700 0.003 0.000 0.787 160 V N -5.296 114.532 119.914 -0.143 0.000 2.996 160 V HA 0.429 4.549 4.120 0.000 0.000 0.235 160 V C 1.616 177.629 176.094 -0.135 0.000 1.205 160 V CA 1.039 63.275 62.300 -0.107 0.000 1.225 160 V CB -1.047 30.721 31.823 -0.091 0.000 0.995 160 V HN 0.022 nan 8.190 nan 0.000 0.484 161 G N 1.255 109.930 108.800 -0.208 0.000 3.199 161 G HA2 0.265 4.225 3.960 0.000 0.000 0.184 161 G HA3 0.265 4.225 3.960 0.000 0.000 0.184 161 G C 0.704 175.480 174.900 -0.206 0.000 1.974 161 G CA 0.544 45.484 45.100 -0.265 0.000 0.885 161 G HN 0.895 nan 8.290 nan 0.000 0.575 162 H N -0.852 118.185 119.070 -0.055 0.000 3.233 162 H HA 0.415 4.971 4.556 0.000 0.000 0.232 162 H C -0.276 175.165 175.328 0.189 0.000 1.322 162 H CA -0.485 55.555 56.048 -0.013 0.000 1.043 162 H CB -0.136 29.633 29.762 0.011 0.000 2.572 162 H HN 0.146 nan 8.280 nan 0.000 0.597 163 K N 1.449 121.925 120.400 0.126 0.000 2.118 163 K HA 0.567 4.887 4.320 0.000 0.000 0.240 163 K C -0.445 176.253 176.600 0.163 0.000 1.035 163 K CA -0.505 55.827 56.287 0.075 0.000 0.899 163 K CB 1.416 33.781 32.500 -0.226 0.000 1.085 163 K HN 0.126 nan 8.250 nan 0.000 0.498 164 L N 0.501 121.831 121.223 0.177 0.000 2.455 164 L HA 0.479 4.819 4.340 0.000 0.000 0.264 164 L C -1.314 175.725 176.870 0.281 0.000 0.968 164 L CA -0.850 54.070 54.840 0.133 0.000 0.827 164 L CB 2.210 44.211 42.059 -0.097 0.000 1.317 164 L HN 0.679 nan 8.230 nan 0.000 0.407 165 A N 2.945 125.935 122.820 0.282 0.000 2.332 165 A HA 0.791 5.111 4.320 0.000 0.000 0.300 165 A C -1.516 176.058 177.584 -0.016 0.000 1.153 165 A CA -0.374 51.702 52.037 0.064 0.000 0.764 165 A CB 0.814 19.792 19.000 -0.037 0.000 1.174 165 A HN 0.607 nan 8.150 nan 0.000 0.467 166 Y N 0.152 120.406 120.300 -0.076 0.000 2.545 166 Y HA 0.777 5.327 4.550 0.000 0.000 0.348 166 Y C -1.105 174.806 175.900 0.019 0.000 1.002 166 Y CA -1.876 56.148 58.100 -0.127 0.000 1.039 166 Y CB 1.093 39.389 38.460 -0.273 0.000 1.271 166 Y HN 0.306 nan 8.280 nan 0.000 0.467 167 V N 3.035 123.121 119.914 0.288 0.000 2.398 167 V HA 0.318 4.438 4.120 0.000 0.000 0.286 167 V C -1.357 174.978 176.094 0.402 0.000 1.026 167 V CA -0.522 61.931 62.300 0.254 0.000 0.868 167 V CB 1.116 32.992 31.823 0.088 0.000 0.982 167 V HN 0.872 nan 8.190 nan 0.000 0.443 168 W N 5.166 126.613 121.300 0.245 0.000 2.957 168 W HA 0.460 5.120 4.660 0.000 0.000 0.336 168 W C 0.327 176.920 176.519 0.123 0.000 1.087 168 W CA -0.980 56.443 57.345 0.130 0.000 1.235 168 W CB 1.122 30.585 29.460 0.004 0.000 1.399 168 W HN 0.790 nan 8.180 nan 0.000 0.480 169 N N 5.694 123.984 118.700 -0.683 0.000 2.727 169 N HA -0.343 4.397 4.740 0.000 0.000 0.249 169 N C 0.134 175.464 175.510 -0.300 0.000 1.048 169 N CA 0.911 53.572 53.050 -0.650 0.000 0.714 169 N CB -1.016 36.853 38.487 -1.031 0.000 0.959 169 N HN 0.811 nan 8.380 nan 0.000 0.544 170 N N -1.837 116.755 118.700 -0.179 0.000 2.778 170 N HA -0.184 4.556 4.740 0.000 0.000 0.249 170 N C -1.105 174.333 175.510 -0.120 0.000 1.069 170 N CA 1.285 54.253 53.050 -0.136 0.000 0.831 170 N CB -0.390 37.969 38.487 -0.214 0.000 1.142 170 N HN 0.507 nan 8.380 nan 0.000 0.573 171 D N 0.398 120.741 120.400 -0.095 0.000 2.340 171 D HA 0.508 5.149 4.640 0.000 0.000 0.240 171 D C 0.275 176.435 176.300 -0.233 0.000 1.001 171 D CA -0.406 53.468 54.000 -0.210 0.000 0.888 171 D CB 1.721 42.346 40.800 -0.292 0.000 1.310 171 D HN -0.003 nan 8.370 nan 0.000 0.474 172 I N 1.486 121.749 120.570 -0.512 0.000 2.428 172 I HA 0.269 4.439 4.170 0.000 0.000 0.296 172 I C -0.759 174.875 176.117 -0.805 0.000 0.985 172 I CA -0.484 60.500 61.300 -0.527 0.000 1.260 172 I CB 0.681 38.290 38.000 -0.651 0.000 1.389 172 I HN 0.183 nan 8.210 nan 0.000 0.484 173 Y N 3.685 123.635 120.300 -0.583 0.000 2.524 173 Y HA 0.641 5.191 4.550 0.000 0.000 0.347 173 Y C -0.457 175.063 175.900 -0.634 0.000 1.005 173 Y CA -0.939 56.757 58.100 -0.673 0.000 1.025 173 Y CB 2.102 39.954 38.460 -1.013 0.000 1.275 173 Y HN 0.097 nan 8.280 nan 0.000 0.460 174 V N 2.546 122.352 119.914 -0.181 0.000 2.638 174 V HA 0.456 4.577 4.120 0.000 0.000 0.306 174 V C -0.908 175.266 176.094 0.132 0.000 1.052 174 V CA -1.411 60.880 62.300 -0.015 0.000 0.885 174 V CB 2.062 33.925 31.823 0.066 0.000 0.999 174 V HN 0.619 nan 8.190 nan 0.000 0.424 175 K N 3.925 124.404 120.400 0.132 0.000 2.307 175 K HA 0.576 4.896 4.320 0.000 0.000 0.263 175 K C 0.488 177.197 176.600 0.182 0.000 0.973 175 K CA -0.534 55.830 56.287 0.127 0.000 0.846 175 K CB 2.159 34.699 32.500 0.066 0.000 1.100 175 K HN 0.549 nan 8.250 nan 0.000 0.438 176 I N 1.235 121.938 120.570 0.221 0.000 2.617 176 I HA -0.080 4.090 4.170 0.000 0.000 0.256 176 I C 0.227 176.443 176.117 0.165 0.000 1.167 176 I CA 1.032 62.453 61.300 0.201 0.000 1.469 176 I CB 0.300 38.441 38.000 0.235 0.000 1.098 176 I HN 0.460 nan 8.210 nan 0.000 0.436 177 E N -0.318 119.947 120.200 0.109 0.000 2.275 177 E HA 0.238 4.588 4.350 0.000 0.000 0.270 177 E C -1.972 174.582 176.600 -0.076 0.000 0.882 177 E CA -1.828 54.594 56.400 0.036 0.000 0.758 177 E CB 1.759 31.491 29.700 0.054 0.000 1.195 177 E HN -0.247 nan 8.360 nan 0.000 0.419 178 P HA -0.236 nan 4.420 nan 0.000 0.218 178 P C 0.859 178.093 177.300 -0.111 0.000 1.154 178 P CA 1.588 64.539 63.100 -0.249 0.000 0.872 178 P CB 0.282 31.647 31.700 -0.557 0.000 0.790 179 N N -1.840 116.817 118.700 -0.072 0.000 2.280 179 N HA 0.010 4.750 4.740 0.000 0.000 0.192 179 N C 0.203 175.693 175.510 -0.032 0.000 1.109 179 N CA 0.204 53.238 53.050 -0.028 0.000 0.855 179 N CB -0.216 38.276 38.487 0.008 0.000 0.974 179 N HN 0.080 nan 8.380 nan 0.000 0.482 180 L N 1.306 122.506 121.223 -0.039 0.000 2.439 180 L HA 0.528 4.869 4.340 0.000 0.000 0.259 180 L C -2.002 174.811 176.870 -0.096 0.000 1.129 180 L CA -2.130 52.679 54.840 -0.052 0.000 0.803 180 L CB 0.375 42.415 42.059 -0.031 0.000 1.161 180 L HN -0.078 nan 8.230 nan 0.000 0.462 181 P HA 0.133 nan 4.420 nan 0.000 0.270 181 P C -1.009 176.128 177.300 -0.272 0.000 1.223 181 P CA -0.155 62.836 63.100 -0.182 0.000 0.785 181 P CB 0.500 32.087 31.700 -0.188 0.000 0.923 182 S N 0.550 116.136 115.700 -0.189 0.000 2.585 182 S HA 0.363 4.833 4.470 0.000 0.000 0.277 182 S C -0.680 173.806 174.600 -0.190 0.000 1.241 182 S CA -0.167 57.950 58.200 -0.138 0.000 1.041 182 S CB 0.008 63.218 63.200 0.015 0.000 0.987 182 S HN 0.225 nan 8.310 nan 0.000 0.512 183 Y N 1.398 121.702 120.300 0.006 0.000 2.341 183 Y HA 0.323 4.873 4.550 0.000 0.000 0.340 183 Y C 0.977 176.794 175.900 -0.140 0.000 0.997 183 Y CA -0.621 57.467 58.100 -0.020 0.000 1.149 183 Y CB 0.600 39.049 38.460 -0.018 0.000 1.171 183 Y HN 0.367 nan 8.280 nan 0.000 0.494 184 R N 4.369 124.834 120.500 -0.059 0.000 2.345 184 R HA 0.088 4.428 4.340 0.000 0.000 0.331 184 R C 0.481 176.526 176.300 -0.425 0.000 1.067 184 R CA 0.187 55.954 56.100 -0.555 0.000 0.962 184 R CB 0.353 30.106 30.300 -0.910 0.000 0.987 184 R HN 0.763 nan 8.270 nan 0.000 0.451 185 I N 1.121 121.366 120.570 -0.542 0.000 2.333 185 I HA -0.079 4.091 4.170 0.000 0.000 0.246 185 I C 1.417 177.321 176.117 -0.355 0.000 1.106 185 I CA 1.253 62.329 61.300 -0.373 0.000 1.411 185 I CB -0.552 37.171 38.000 -0.461 0.000 1.082 185 I HN 0.345 nan 8.210 nan 0.000 0.420 186 T N -1.600 112.616 114.554 -0.563 0.000 2.907 186 T HA 0.366 4.717 4.350 0.000 0.000 0.292 186 T C -1.262 173.149 174.700 -0.481 0.000 1.043 186 T CA -0.384 61.490 62.100 -0.377 0.000 1.003 186 T CB 1.168 69.794 68.868 -0.404 0.000 1.084 186 T HN 0.169 nan 8.240 nan 0.000 0.483 187 W N 1.492 122.677 121.300 -0.192 0.000 2.467 187 W HA 0.246 4.906 4.660 0.000 0.000 0.369 187 W C 1.716 178.177 176.519 -0.096 0.000 0.938 187 W CA -0.251 57.016 57.345 -0.130 0.000 1.845 187 W CB 0.154 29.560 29.460 -0.090 0.000 1.167 187 W HN 0.804 nan 8.180 nan 0.000 0.558 188 T N -3.044 111.545 114.554 0.059 0.000 3.069 188 T HA 0.309 4.659 4.350 0.000 0.000 0.252 188 T C 1.235 175.931 174.700 -0.006 0.000 1.053 188 T CA 0.174 62.297 62.100 0.037 0.000 0.964 188 T CB -0.040 68.846 68.868 0.031 0.000 1.005 188 T HN 0.001 nan 8.240 nan 0.000 0.532 189 G N 1.207 109.973 108.800 -0.056 0.000 2.464 189 G HA2 0.348 4.308 3.960 0.000 0.000 0.231 189 G HA3 0.348 4.308 3.960 0.000 0.000 0.231 189 G C -0.610 174.234 174.900 -0.093 0.000 1.267 189 G CA -0.314 44.731 45.100 -0.092 0.000 0.863 189 G HN 0.579 nan 8.290 nan 0.000 0.559 190 K N 1.094 121.415 120.400 -0.133 0.000 2.575 190 K HA 0.125 4.445 4.320 0.000 0.000 0.255 190 K C -0.475 176.006 176.600 -0.198 0.000 0.953 190 K CA -0.624 55.587 56.287 -0.126 0.000 0.840 190 K CB 1.627 34.090 32.500 -0.061 0.000 1.303 190 K HN 0.658 nan 8.250 nan 0.000 0.438 191 E N 3.105 123.196 120.200 -0.181 0.000 2.558 191 E HA -0.127 4.224 4.350 0.000 0.000 0.255 191 E C -0.519 175.997 176.600 -0.141 0.000 0.968 191 E CA 0.938 57.224 56.400 -0.189 0.000 0.939 191 E CB 0.279 29.907 29.700 -0.120 0.000 0.921 191 E HN 0.611 nan 8.360 nan 0.000 0.477 192 D N 2.572 122.868 120.400 -0.173 0.000 3.059 192 D HA -0.237 4.403 4.640 0.000 0.000 0.213 192 D C 0.568 176.938 176.300 0.117 0.000 1.144 192 D CA 1.258 55.290 54.000 0.055 0.000 0.975 192 D CB -0.433 40.428 40.800 0.101 0.000 1.125 192 D HN 0.421 nan 8.370 nan 0.000 0.412 193 I N -1.228 119.339 120.570 -0.006 0.000 3.623 193 I HA 0.161 4.331 4.170 0.000 0.000 0.253 193 I C 0.776 177.002 176.117 0.182 0.000 1.144 193 I CA 0.344 61.709 61.300 0.109 0.000 1.461 193 I CB -0.068 37.962 38.000 0.050 0.000 1.575 193 I HN -0.175 nan 8.210 nan 0.000 0.445 194 I N 0.816 121.411 120.570 0.041 0.000 2.433 194 I HA 0.286 4.456 4.170 0.000 0.000 0.292 194 I C -1.302 174.845 176.117 0.051 0.000 1.001 194 I CA -0.444 60.945 61.300 0.148 0.000 1.119 194 I CB 1.511 39.563 38.000 0.086 0.000 1.289 194 I HN -0.042 nan 8.210 nan 0.000 0.438 195 Y N 4.938 125.329 120.300 0.153 0.000 2.345 195 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 195 Y C 0.035 175.994 175.900 0.098 0.000 0.959 195 Y CA -1.014 57.173 58.100 0.145 0.000 1.204 195 Y CB 0.834 39.450 38.460 0.260 0.000 1.135 195 Y HN 0.407 nan 8.280 nan 0.000 0.477 196 N N 2.196 120.961 118.700 0.108 0.000 2.437 196 N HA 0.335 5.075 4.740 0.000 0.000 0.259 196 N C 0.988 176.451 175.510 -0.079 0.000 0.983 196 N CA 0.641 53.692 53.050 0.002 0.000 0.937 196 N CB 1.766 40.167 38.487 -0.143 0.000 1.122 196 N HN 0.985 nan 8.380 nan 0.000 0.499 197 G N 1.643 110.410 108.800 -0.055 0.000 2.212 197 G HA2 -0.267 3.693 3.960 0.000 0.000 0.266 197 G HA3 -0.267 3.693 3.960 0.000 0.000 0.266 197 G C 0.184 174.948 174.900 -0.226 0.000 0.978 197 G CA 0.775 45.773 45.100 -0.169 0.000 0.632 197 G HN 0.654 nan 8.290 nan 0.000 0.537 198 I N -1.360 119.143 120.570 -0.112 0.000 2.892 198 I HA 0.827 4.998 4.170 0.000 0.000 0.306 198 I C 0.390 176.542 176.117 0.059 0.000 1.078 198 I CA -0.628 60.504 61.300 -0.280 0.000 1.032 198 I CB 2.044 39.740 38.000 -0.506 0.000 1.229 198 I HN 0.166 nan 8.210 nan 0.000 0.435 199 T N -0.521 113.966 114.554 -0.111 0.000 2.902 199 T HA 0.416 4.766 4.350 0.000 0.000 0.280 199 T C -0.329 174.186 174.700 -0.309 0.000 0.992 199 T CA -0.675 61.277 62.100 -0.247 0.000 1.015 199 T CB 1.378 70.179 68.868 -0.112 0.000 1.044 199 T HN 0.777 nan 8.240 nan 0.000 0.520 200 D N -0.472 119.521 120.400 -0.680 0.000 2.437 200 D HA 0.070 4.711 4.640 0.000 0.000 0.259 200 D C 0.912 177.173 176.300 -0.064 0.000 1.118 200 D CA -1.229 52.408 54.000 -0.605 0.000 1.017 200 D CB 0.351 40.706 40.800 -0.742 0.000 1.120 200 D HN 0.729 nan 8.370 nan 0.000 0.541 201 W N 0.818 122.080 121.300 -0.064 0.000 2.302 201 W HA -0.279 4.381 4.660 0.000 0.000 0.320 201 W C 2.045 178.455 176.519 -0.182 0.000 1.241 201 W CA 2.584 59.863 57.345 -0.109 0.000 1.264 201 W CB -0.379 28.945 29.460 -0.226 0.000 1.154 201 W HN 0.220 nan 8.180 nan 0.000 0.483 202 V N -0.282 119.755 119.914 0.206 0.000 2.453 202 V HA -0.286 3.834 4.120 0.000 0.000 0.247 202 V C 1.845 177.806 176.094 -0.221 0.000 1.048 202 V CA 1.985 64.284 62.300 -0.002 0.000 1.049 202 V CB -0.747 31.058 31.823 -0.029 0.000 0.672 202 V HN 0.304 nan 8.190 nan 0.000 0.457 203 Y N 0.565 120.697 120.300 -0.279 0.000 2.352 203 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 203 Y C 2.545 178.354 175.900 -0.152 0.000 1.136 203 Y CA 1.978 59.907 58.100 -0.285 0.000 1.227 203 Y CB 0.024 38.172 38.460 -0.521 0.000 0.991 203 Y HN 0.408 nan 8.280 nan 0.000 0.545 204 E N 0.095 120.267 120.200 -0.047 0.000 2.072 204 E HA -0.243 4.107 4.350 0.000 0.000 0.190 204 E C 1.880 178.437 176.600 -0.070 0.000 0.982 204 E CA 1.387 57.788 56.400 0.003 0.000 0.803 204 E CB 0.097 29.807 29.700 0.016 0.000 0.755 204 E HN 0.364 nan 8.360 nan 0.000 0.453 205 E N 0.042 120.014 120.200 -0.380 0.000 2.140 205 E HA -0.088 4.262 4.350 0.000 0.000 0.191 205 E C 1.563 178.040 176.600 -0.206 0.000 0.973 205 E CA 1.057 57.218 56.400 -0.399 0.000 0.829 205 E CB 0.296 29.417 29.700 -0.965 0.000 0.781 205 E HN 0.201 nan 8.360 nan 0.000 0.466 206 E N -0.571 119.495 120.200 -0.225 0.000 2.389 206 E HA 0.046 4.396 4.350 0.000 0.000 0.199 206 E C 1.703 178.176 176.600 -0.211 0.000 0.978 206 E CA 0.678 56.992 56.400 -0.144 0.000 0.912 206 E CB 0.977 30.600 29.700 -0.129 0.000 0.907 206 E HN 0.243 nan 8.360 nan 0.000 0.494 207 V N -1.214 118.508 119.914 -0.320 0.000 3.359 207 V HA 0.144 4.264 4.120 0.000 0.000 0.245 207 V C 0.734 176.633 176.094 -0.324 0.000 1.247 207 V CA 0.362 62.399 62.300 -0.438 0.000 1.145 207 V CB 0.073 31.401 31.823 -0.825 0.000 0.906 207 V HN -0.007 nan 8.190 nan 0.000 0.464 208 F N 1.056 121.009 119.950 0.004 0.000 2.706 208 F HA 0.460 4.987 4.527 0.000 0.000 0.308 208 F C 1.498 177.286 175.800 -0.021 0.000 1.095 208 F CA 0.175 58.210 58.000 0.059 0.000 1.244 208 F CB -0.014 39.076 39.000 0.150 0.000 1.063 208 F HN 0.118 nan 8.300 nan 0.000 0.582 209 S N 0.932 116.702 115.700 0.117 0.000 3.486 209 S HA 0.024 4.494 4.470 0.000 0.000 0.371 209 S C 0.156 174.477 174.600 -0.466 0.000 1.001 209 S CA 0.528 58.733 58.200 0.009 0.000 1.164 209 S CB -1.788 61.440 63.200 0.045 0.000 0.911 209 S HN 0.681 nan 8.310 nan 0.000 0.472 210 A N -0.572 122.105 122.820 -0.238 0.000 2.567 210 A HA 0.680 5.000 4.320 0.000 0.000 0.291 210 A C -0.413 177.137 177.584 -0.057 0.000 1.048 210 A CA -0.509 51.330 52.037 -0.329 0.000 0.661 210 A CB 0.175 19.010 19.000 -0.274 0.000 1.288 210 A HN 0.363 nan 8.150 nan 0.000 0.424 211 Y N 0.983 121.088 120.300 -0.326 0.000 2.476 211 Y HA 0.305 4.855 4.550 0.000 0.000 0.283 211 Y C 1.455 176.994 175.900 -0.602 0.000 1.109 211 Y CA 0.911 58.813 58.100 -0.330 0.000 1.246 211 Y CB 0.216 38.509 38.460 -0.278 0.000 1.068 211 Y HN 0.656 nan 8.280 nan 0.000 0.552 212 S N 0.601 115.703 115.700 -0.996 0.000 2.533 212 S HA 0.459 4.929 4.470 0.000 0.000 0.282 212 S C 0.446 174.498 174.600 -0.913 0.000 1.304 212 S CA 0.266 57.689 58.200 -1.295 0.000 1.063 212 S CB 0.477 62.875 63.200 -1.337 0.000 0.881 212 S HN 0.414 nan 8.310 nan 0.000 0.493 213 A N 4.433 126.731 122.820 -0.870 0.000 2.610 213 A HA 0.506 4.826 4.320 0.000 0.000 0.290 213 A C -0.779 176.125 177.584 -1.133 0.000 1.001 213 A CA -0.551 50.955 52.037 -0.885 0.000 1.004 213 A CB -0.292 18.594 19.000 -0.190 0.000 1.220 213 A HN 0.785 nan 8.150 nan 0.000 0.507 214 L N -4.868 115.555 121.223 -1.334 0.000 2.422 214 L HA 0.864 5.204 4.340 0.000 0.000 0.264 214 L C -1.310 175.083 176.870 -0.796 0.000 0.984 214 L CA -1.325 53.049 54.840 -0.776 0.000 0.819 214 L CB 0.957 42.793 42.059 -0.371 0.000 1.330 214 L HN 0.207 nan 8.230 nan 0.000 0.410 215 W N 1.678 123.026 121.300 0.079 0.000 2.587 215 W HA 0.340 5.000 4.660 0.000 0.000 0.324 215 W C -1.348 175.391 176.519 0.367 0.000 1.008 215 W CA -0.738 56.772 57.345 0.275 0.000 1.265 215 W CB 1.510 31.194 29.460 0.373 0.000 1.328 215 W HN 0.617 nan 8.180 nan 0.000 0.432 216 W N 2.216 123.733 121.300 0.362 0.000 2.150 216 W HA 0.203 4.863 4.660 0.000 0.000 0.341 216 W C 1.211 177.573 176.519 -0.262 0.000 1.276 216 W CA 0.430 57.845 57.345 0.117 0.000 1.238 216 W CB 0.711 30.209 29.460 0.064 0.000 1.128 216 W HN 0.155 nan 8.180 nan 0.000 0.581 217 S N 1.944 117.424 115.700 -0.366 0.000 2.617 217 S HA 0.241 4.711 4.470 0.000 0.000 0.269 217 S C -1.867 172.501 174.600 -0.387 0.000 1.292 217 S CA -1.135 56.340 58.200 -1.208 0.000 1.010 217 S CB 1.149 63.685 63.200 -1.108 0.000 0.944 217 S HN 0.261 nan 8.310 nan 0.000 0.536 218 P HA -0.239 nan 4.420 nan 0.000 0.222 218 P C 0.831 178.106 177.300 -0.043 0.000 1.159 218 P CA 2.034 65.106 63.100 -0.047 0.000 0.920 218 P CB -0.233 31.482 31.700 0.024 0.000 0.793 219 N N -2.312 116.348 118.700 -0.067 0.000 2.270 219 N HA 0.153 4.893 4.740 0.000 0.000 0.198 219 N C 1.002 176.443 175.510 -0.114 0.000 1.117 219 N CA 0.586 53.591 53.050 -0.074 0.000 0.845 219 N CB -0.803 37.648 38.487 -0.058 0.000 0.980 219 N HN 0.220 nan 8.380 nan 0.000 0.486 220 G N -1.144 107.601 108.800 -0.091 0.000 2.148 220 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 220 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 220 G C 0.901 175.845 174.900 0.072 0.000 0.981 220 G CA 0.795 45.870 45.100 -0.043 0.000 0.670 220 G HN 0.377 nan 8.290 nan 0.000 0.528 221 T N -0.202 114.305 114.554 -0.079 0.000 2.737 221 T HA 0.215 4.565 4.350 0.000 0.000 0.265 221 T C 0.829 175.364 174.700 -0.275 0.000 1.038 221 T CA 1.239 63.180 62.100 -0.265 0.000 1.144 221 T CB -0.067 68.481 68.868 -0.532 0.000 0.866 221 T HN 0.276 nan 8.240 nan 0.000 0.434 222 F N 0.484 120.461 119.950 0.045 0.000 2.425 222 F HA 0.607 5.134 4.527 0.000 0.000 0.331 222 F C -0.189 175.643 175.800 0.054 0.000 1.085 222 F CA -1.757 56.290 58.000 0.078 0.000 1.028 222 F CB 1.110 40.212 39.000 0.171 0.000 1.177 222 F HN -0.109 nan 8.300 nan 0.000 0.487 223 L N 3.111 124.457 121.223 0.205 0.000 2.353 223 L HA 0.734 5.074 4.340 0.000 0.000 0.270 223 L C -0.442 176.497 176.870 0.115 0.000 1.003 223 L CA -0.607 54.162 54.840 -0.119 0.000 0.862 223 L CB 0.328 42.024 42.059 -0.606 0.000 1.221 223 L HN 0.644 nan 8.230 nan 0.000 0.430 224 A N 4.725 127.719 122.820 0.291 0.000 2.354 224 A HA 0.666 4.986 4.320 0.000 0.000 0.269 224 A C -1.158 176.507 177.584 0.135 0.000 1.109 224 A CA -0.053 52.039 52.037 0.091 0.000 0.800 224 A CB 0.209 19.328 19.000 0.199 0.000 1.045 224 A HN 0.881 nan 8.150 nan 0.000 0.489 225 Y N -1.668 118.404 120.300 -0.380 0.000 2.609 225 Y HA 0.734 5.284 4.550 0.000 0.000 0.336 225 Y C -0.358 175.390 175.900 -0.253 0.000 1.129 225 Y CA -0.859 57.133 58.100 -0.181 0.000 1.040 225 Y CB 0.782 39.121 38.460 -0.201 0.000 1.310 225 Y HN 0.921 nan 8.280 nan 0.000 0.460 226 A N 2.247 125.166 122.820 0.164 0.000 2.330 226 A HA 0.741 5.061 4.320 0.000 0.000 0.329 226 A C -1.244 176.270 177.584 -0.116 0.000 1.135 226 A CA -0.874 51.153 52.037 -0.017 0.000 0.817 226 A CB 1.876 20.884 19.000 0.014 0.000 1.269 226 A HN 0.839 nan 8.150 nan 0.000 0.469 227 Q N 0.569 120.198 119.800 -0.284 0.000 2.323 227 Q HA 0.607 4.948 4.340 0.000 0.000 0.271 227 Q C -2.161 173.578 176.000 -0.433 0.000 1.048 227 Q CA -0.390 55.325 55.803 -0.148 0.000 0.792 227 Q CB 1.253 30.134 28.738 0.240 0.000 1.280 227 Q HN 0.584 nan 8.270 nan 0.000 0.441 228 F N 2.387 122.426 119.950 0.150 0.000 2.458 228 F HA 0.402 4.930 4.527 0.000 0.000 0.336 228 F C 0.355 176.283 175.800 0.213 0.000 1.114 228 F CA -0.908 57.146 58.000 0.089 0.000 0.987 228 F CB 1.471 40.419 39.000 -0.087 0.000 1.130 228 F HN 0.421 nan 8.300 nan 0.000 0.458 229 N N 2.349 121.243 118.700 0.324 0.000 2.511 229 N HA 0.196 4.936 4.740 0.000 0.000 0.249 229 N C -0.716 174.952 175.510 0.263 0.000 0.971 229 N CA -0.232 52.980 53.050 0.270 0.000 0.938 229 N CB 0.987 39.585 38.487 0.184 0.000 1.131 229 N HN 0.569 nan 8.380 nan 0.000 0.505 230 D N 1.466 122.047 120.400 0.302 0.000 2.368 230 D HA 0.099 4.740 4.640 0.000 0.000 0.218 230 D C 1.327 177.742 176.300 0.191 0.000 1.112 230 D CA 0.138 54.292 54.000 0.256 0.000 0.834 230 D CB 0.569 41.568 40.800 0.332 0.000 0.953 230 D HN 0.457 nan 8.370 nan 0.000 0.505 231 T N 0.856 115.507 114.554 0.162 0.000 2.527 231 T HA -0.280 4.071 4.350 0.000 0.000 0.258 231 T C 1.400 176.158 174.700 0.097 0.000 1.175 231 T CA 1.558 63.727 62.100 0.116 0.000 1.168 231 T CB -0.247 68.677 68.868 0.095 0.000 0.860 231 T HN 0.303 nan 8.240 nan 0.000 0.429 232 E N 0.575 120.828 120.200 0.089 0.000 2.494 232 E HA 0.131 4.481 4.350 0.000 0.000 0.193 232 E C -0.244 176.402 176.600 0.078 0.000 1.074 232 E CA -0.299 56.144 56.400 0.072 0.000 0.867 232 E CB 0.144 29.880 29.700 0.059 0.000 0.924 232 E HN 0.231 nan 8.360 nan 0.000 0.502 233 V N 3.205 123.178 119.914 0.100 0.000 2.508 233 V HA 0.082 4.202 4.120 0.000 0.000 0.281 233 V C -1.949 174.201 176.094 0.093 0.000 1.041 233 V CA -1.580 60.783 62.300 0.104 0.000 1.016 233 V CB 0.439 32.341 31.823 0.131 0.000 0.984 233 V HN 0.029 nan 8.190 nan 0.000 0.478 234 P HA 0.208 nan 4.420 nan 0.000 0.269 234 P C -0.970 176.368 177.300 0.064 0.000 1.217 234 P CA -0.219 62.919 63.100 0.063 0.000 0.783 234 P CB 0.438 32.173 31.700 0.058 0.000 0.898 235 L N 2.270 123.511 121.223 0.030 0.000 2.333 235 L HA 0.417 4.757 4.340 0.000 0.000 0.280 235 L C -0.038 176.795 176.870 -0.063 0.000 1.004 235 L CA -0.557 54.288 54.840 0.007 0.000 0.820 235 L CB 1.209 43.274 42.059 0.009 0.000 1.247 235 L HN 0.279 nan 8.230 nan 0.000 0.416 236 I N 2.792 123.284 120.570 -0.131 0.000 2.529 236 I HA 0.295 4.465 4.170 0.000 0.000 0.284 236 I C -0.323 175.666 176.117 -0.213 0.000 1.082 236 I CA 0.311 61.442 61.300 -0.282 0.000 1.406 236 I CB 0.459 38.059 38.000 -0.667 0.000 1.405 236 I HN 0.637 nan 8.210 nan 0.000 0.548 237 E N 7.395 127.486 120.200 -0.181 0.000 2.256 237 E HA 0.463 4.813 4.350 0.000 0.000 0.268 237 E C -1.736 174.808 176.600 -0.093 0.000 0.877 237 E CA -0.572 55.723 56.400 -0.176 0.000 0.757 237 E CB 1.882 31.500 29.700 -0.136 0.000 1.183 237 E HN 0.594 nan 8.360 nan 0.000 0.418 238 Y N -1.423 118.797 120.300 -0.132 0.000 2.644 238 Y HA 0.648 5.198 4.550 0.000 0.000 0.338 238 Y C -0.525 175.316 175.900 -0.098 0.000 1.119 238 Y CA -1.303 56.729 58.100 -0.113 0.000 1.060 238 Y CB 0.997 39.398 38.460 -0.099 0.000 1.294 238 Y HN 0.186 nan 8.280 nan 0.000 0.472 239 S N 1.453 117.161 115.700 0.012 0.000 2.554 239 S HA 0.509 4.979 4.470 0.000 0.000 0.278 239 S C -1.554 172.891 174.600 -0.259 0.000 1.242 239 S CA -0.465 57.593 58.200 -0.237 0.000 1.051 239 S CB 0.442 63.372 63.200 -0.449 0.000 0.986 239 S HN 0.532 nan 8.310 nan 0.000 0.502 240 F N 2.582 122.267 119.950 -0.442 0.000 2.477 240 F HA 0.424 4.952 4.527 0.000 0.000 0.335 240 F C -0.350 175.218 175.800 -0.385 0.000 1.130 240 F CA -0.809 57.032 58.000 -0.266 0.000 0.948 240 F CB 0.804 39.766 39.000 -0.064 0.000 1.154 240 F HN 0.662 nan 8.300 nan 0.000 0.439 241 Y N 2.758 122.897 120.300 -0.269 0.000 2.517 241 Y HA 0.145 4.695 4.550 0.000 0.000 0.281 241 Y C 1.687 177.562 175.900 -0.041 0.000 1.125 241 Y CA 0.805 58.836 58.100 -0.115 0.000 1.283 241 Y CB -0.755 37.616 38.460 -0.148 0.000 1.042 241 Y HN 0.731 nan 8.280 nan 0.000 0.547 242 S N -0.107 115.585 115.700 -0.013 0.000 3.251 242 S HA -0.237 4.233 4.470 0.000 0.000 0.633 242 S C -0.317 174.365 174.600 0.137 0.000 2.788 242 S CA 0.540 58.889 58.200 0.248 0.000 3.086 242 S CB -1.172 62.257 63.200 0.382 0.000 0.327 242 S HN 0.478 nan 8.310 nan 0.000 1.718 243 D N 1.576 122.065 120.400 0.149 0.000 2.400 243 D HA 0.154 4.794 4.640 0.000 0.000 0.238 243 D C 1.404 177.748 176.300 0.073 0.000 1.157 243 D CA 0.464 54.521 54.000 0.094 0.000 0.889 243 D CB 0.238 41.091 40.800 0.087 0.000 1.199 243 D HN 0.623 nan 8.370 nan 0.000 0.436 244 E N 0.722 120.950 120.200 0.047 0.000 2.114 244 E HA -0.257 4.093 4.350 0.000 0.000 0.199 244 E C 1.682 178.304 176.600 0.036 0.000 1.008 244 E CA 1.727 58.145 56.400 0.031 0.000 0.810 244 E CB 0.126 29.836 29.700 0.016 0.000 0.739 244 E HN 0.480 nan 8.360 nan 0.000 0.456 245 S N 0.615 116.340 115.700 0.043 0.000 2.387 245 S HA -0.175 4.295 4.470 0.000 0.000 0.230 245 S C 1.294 175.928 174.600 0.057 0.000 1.035 245 S CA 0.402 58.629 58.200 0.044 0.000 1.014 245 S CB -0.521 62.705 63.200 0.044 0.000 0.836 245 S HN 0.324 nan 8.310 nan 0.000 0.466 246 L N 2.468 123.736 121.223 0.075 0.000 2.562 246 L HA 0.035 4.375 4.340 0.000 0.000 0.271 246 L C 1.734 178.657 176.870 0.088 0.000 1.167 246 L CA 0.127 55.025 54.840 0.095 0.000 0.917 246 L CB 0.604 42.735 42.059 0.120 0.000 1.187 246 L HN 0.459 nan 8.230 nan 0.000 0.482 247 Q N 3.939 123.805 119.800 0.110 0.000 2.079 247 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 247 Q C -0.590 175.387 176.000 -0.038 0.000 0.974 247 Q CA 1.407 57.245 55.803 0.059 0.000 0.840 247 Q CB 0.207 29.040 28.738 0.158 0.000 0.898 247 Q HN 0.582 nan 8.270 nan 0.000 0.430 248 Y N 0.204 120.521 120.300 0.028 0.000 2.377 248 Y HA 0.389 4.939 4.550 0.000 0.000 0.339 248 Y C -2.076 173.835 175.900 0.019 0.000 1.011 248 Y CA -3.101 55.012 58.100 0.021 0.000 1.093 248 Y CB 1.206 39.669 38.460 0.005 0.000 1.201 248 Y HN 0.106 nan 8.280 nan 0.000 0.455 249 P HA 0.104 nan 4.420 nan 0.000 0.271 249 P C -0.991 176.319 177.300 0.016 0.000 1.218 249 P CA -0.565 62.545 63.100 0.016 0.000 0.780 249 P CB 0.523 32.160 31.700 -0.106 0.000 0.901 250 K N 0.340 120.740 120.400 0.001 0.000 2.110 250 K HA 0.477 4.797 4.320 0.000 0.000 0.263 250 K C -0.809 175.748 176.600 -0.072 0.000 0.975 250 K CA -0.553 55.728 56.287 -0.009 0.000 0.895 250 K CB 0.512 33.022 32.500 0.016 0.000 1.060 250 K HN 0.181 nan 8.250 nan 0.000 0.448 251 T N 2.462 116.959 114.554 -0.095 0.000 2.762 251 T HA 0.165 4.515 4.350 0.000 0.000 0.303 251 T C -0.055 174.521 174.700 -0.208 0.000 0.977 251 T CA -0.625 61.384 62.100 -0.151 0.000 0.961 251 T CB 0.646 69.442 68.868 -0.120 0.000 0.944 251 T HN 0.362 nan 8.240 nan 0.000 0.481 252 V N 6.215 125.917 119.914 -0.353 0.000 2.614 252 V HA 0.434 4.554 4.120 0.000 0.000 0.291 252 V C 0.553 176.387 176.094 -0.434 0.000 1.049 252 V CA -0.365 61.679 62.300 -0.427 0.000 1.038 252 V CB 0.336 31.753 31.823 -0.677 0.000 0.980 252 V HN 0.787 nan 8.190 nan 0.000 0.481 253 R N 3.978 124.351 120.500 -0.212 0.000 2.533 253 R HA 0.777 5.117 4.340 0.000 0.000 0.288 253 R C -1.938 174.361 176.300 -0.001 0.000 1.039 253 R CA -0.613 55.406 56.100 -0.134 0.000 0.909 253 R CB 1.702 31.945 30.300 -0.094 0.000 1.195 253 R HN 0.483 nan 8.270 nan 0.000 0.438 254 V N 2.496 122.422 119.914 0.019 0.000 2.686 254 V HA 0.507 4.627 4.120 0.000 0.000 0.306 254 V C -2.734 173.422 176.094 0.103 0.000 1.065 254 V CA -2.320 60.059 62.300 0.131 0.000 0.894 254 V CB 2.666 34.604 31.823 0.192 0.000 1.004 254 V HN 0.648 nan 8.190 nan 0.000 0.424 255 P HA 0.182 nan 4.420 nan 0.000 0.264 255 P C -1.771 175.632 177.300 0.172 0.000 1.229 255 P CA 0.618 63.821 63.100 0.172 0.000 0.780 255 P CB -0.386 31.454 31.700 0.233 0.000 0.808 256 Y N 6.762 127.032 120.300 -0.050 0.000 2.331 256 Y HA 0.414 4.964 4.550 0.000 0.000 0.326 256 Y C -2.687 173.175 175.900 -0.063 0.000 1.020 256 Y CA -3.039 54.977 58.100 -0.140 0.000 1.136 256 Y CB 1.828 40.075 38.460 -0.355 0.000 1.157 256 Y HN 0.278 nan 8.280 nan 0.000 0.444 257 P HA 0.258 nan 4.420 nan 0.000 0.286 257 P C -0.995 176.386 177.300 0.135 0.000 1.321 257 P CA -0.217 62.946 63.100 0.104 0.000 0.790 257 P CB 1.437 33.173 31.700 0.060 0.000 0.897 258 K N 2.000 122.535 120.400 0.226 0.000 2.127 258 K HA 0.522 4.842 4.320 0.000 0.000 0.240 258 K C 0.498 177.204 176.600 0.177 0.000 1.024 258 K CA -0.813 55.619 56.287 0.242 0.000 0.918 258 K CB 0.549 33.193 32.500 0.239 0.000 1.108 258 K HN 0.427 nan 8.250 nan 0.000 0.485 259 A N 0.796 123.747 122.820 0.219 0.000 2.572 259 A HA 0.214 4.534 4.320 0.000 0.000 0.256 259 A C 1.172 178.801 177.584 0.074 0.000 1.041 259 A CA 1.139 53.292 52.037 0.195 0.000 0.790 259 A CB -1.563 17.626 19.000 0.315 0.000 0.947 259 A HN 0.904 nan 8.150 nan 0.000 0.518 260 G N 1.060 109.896 108.800 0.061 0.000 2.179 260 G HA2 0.092 4.052 3.960 0.000 0.000 0.260 260 G HA3 0.092 4.052 3.960 0.000 0.000 0.260 260 G C 0.689 175.605 174.900 0.025 0.000 0.977 260 G CA 0.799 45.908 45.100 0.014 0.000 0.641 260 G HN 2.189 nan 8.290 nan 0.000 0.533 261 A N -0.450 122.402 122.820 0.052 0.000 2.267 261 A HA 0.719 5.039 4.320 0.000 0.000 0.271 261 A C 0.877 178.492 177.584 0.051 0.000 1.131 261 A CA 0.324 52.393 52.037 0.054 0.000 0.818 261 A CB 0.611 19.657 19.000 0.077 0.000 1.118 261 A HN 1.152 nan 8.150 nan 0.000 0.501 262 V N 2.720 122.665 119.914 0.050 0.000 2.450 262 V HA 0.011 4.131 4.120 0.000 0.000 0.281 262 V C 0.363 176.497 176.094 0.066 0.000 1.019 262 V CA -0.123 62.206 62.300 0.048 0.000 1.062 262 V CB -0.615 31.238 31.823 0.049 0.000 0.979 262 V HN 0.768 nan 8.190 nan 0.000 0.477 263 N N 6.868 125.603 118.700 0.058 0.000 2.445 263 N HA 0.412 5.152 4.740 0.000 0.000 0.264 263 N C -2.244 173.335 175.510 0.114 0.000 1.227 263 N CA -1.378 51.727 53.050 0.091 0.000 0.963 263 N CB 0.864 39.396 38.487 0.075 0.000 1.188 263 N HN 0.395 nan 8.380 nan 0.000 0.491 264 P HA 0.107 nan 4.420 nan 0.000 0.274 264 P C -0.471 176.961 177.300 0.220 0.000 1.231 264 P CA -0.205 63.027 63.100 0.221 0.000 0.790 264 P CB 0.494 32.362 31.700 0.280 0.000 0.951 265 T N -1.207 113.456 114.554 0.181 0.000 2.927 265 T HA 0.573 4.923 4.350 0.000 0.000 0.281 265 T C -0.152 174.655 174.700 0.178 0.000 0.998 265 T CA -0.759 61.411 62.100 0.117 0.000 1.019 265 T CB 1.406 70.320 68.868 0.077 0.000 1.061 265 T HN 0.353 nan 8.240 nan 0.000 0.518 266 V N 0.260 120.252 119.914 0.131 0.000 3.078 266 V HA 0.790 4.910 4.120 0.000 0.000 0.311 266 V C -1.514 174.637 176.094 0.094 0.000 1.138 266 V CA -0.908 61.431 62.300 0.065 0.000 1.007 266 V CB 2.212 34.097 31.823 0.103 0.000 1.045 266 V HN 1.090 nan 8.190 nan 0.000 0.432 267 K N 3.301 123.689 120.400 -0.021 0.000 2.482 267 K HA 0.604 4.924 4.320 0.000 0.000 0.257 267 K C -2.056 174.427 176.600 -0.195 0.000 0.969 267 K CA -0.499 55.732 56.287 -0.094 0.000 0.842 267 K CB 2.710 35.116 32.500 -0.158 0.000 1.359 267 K HN 0.530 nan 8.250 nan 0.000 0.441 268 F N 1.642 121.222 119.950 -0.617 0.000 2.551 268 F HA 0.596 5.123 4.527 0.000 0.000 0.316 268 F C -1.474 173.708 175.800 -1.031 0.000 1.089 268 F CA -0.671 56.968 58.000 -0.602 0.000 0.915 268 F CB 1.007 39.820 39.000 -0.311 0.000 1.186 268 F HN 0.398 nan 8.300 nan 0.000 0.456 269 F N 3.140 122.444 119.950 -1.076 0.000 2.629 269 F HA 0.782 5.309 4.527 0.000 0.000 0.316 269 F C -1.045 174.146 175.800 -1.014 0.000 1.081 269 F CA -1.229 56.214 58.000 -0.930 0.000 0.954 269 F CB 2.076 40.421 39.000 -1.092 0.000 1.337 269 F HN 0.107 nan 8.300 nan 0.000 0.474 270 V N 2.217 121.928 119.914 -0.339 0.000 2.612 270 V HA 0.545 4.665 4.120 0.000 0.000 0.301 270 V C -1.304 174.863 176.094 0.122 0.000 1.059 270 V CA -0.744 61.419 62.300 -0.229 0.000 0.886 270 V CB 1.949 33.407 31.823 -0.608 0.000 1.007 270 V HN 0.612 nan 8.190 nan 0.000 0.426 271 V N 4.882 124.936 119.914 0.234 0.000 2.628 271 V HA 0.538 4.658 4.120 0.000 0.000 0.306 271 V C -0.104 176.209 176.094 0.365 0.000 1.045 271 V CA -0.574 61.895 62.300 0.283 0.000 0.905 271 V CB 1.989 33.932 31.823 0.199 0.000 0.997 271 V HN 0.990 nan 8.190 nan 0.000 0.436 272 N N 3.021 121.933 118.700 0.353 0.000 2.408 272 N HA 0.180 4.920 4.740 0.000 0.000 0.257 272 N C 1.022 176.558 175.510 0.043 0.000 1.064 272 N CA 0.290 53.474 53.050 0.223 0.000 0.952 272 N CB 1.209 39.816 38.487 0.201 0.000 1.093 272 N HN 0.878 nan 8.380 nan 0.000 0.490 273 T N -0.328 114.230 114.554 0.008 0.000 3.148 273 T HA 0.051 4.401 4.350 0.000 0.000 0.253 273 T C 0.440 175.109 174.700 -0.053 0.000 1.134 273 T CA 0.395 62.498 62.100 0.005 0.000 1.051 273 T CB 0.157 69.131 68.868 0.176 0.000 0.959 273 T HN 0.404 nan 8.240 nan 0.000 0.525 274 D N 0.811 121.153 120.400 -0.096 0.000 2.349 274 D HA 0.188 4.828 4.640 0.000 0.000 0.214 274 D C 0.682 176.932 176.300 -0.083 0.000 1.063 274 D CA 0.204 54.147 54.000 -0.096 0.000 0.847 274 D CB 0.485 41.206 40.800 -0.131 0.000 0.933 274 D HN 0.356 nan 8.370 nan 0.000 0.513 275 S N 0.610 116.262 115.700 -0.080 0.000 2.558 275 S HA 0.276 4.746 4.470 0.000 0.000 0.238 275 S C -0.352 174.200 174.600 -0.079 0.000 1.183 275 S CA -0.577 57.592 58.200 -0.051 0.000 1.185 275 S CB -0.389 62.812 63.200 0.002 0.000 1.003 275 S HN 0.210 nan 8.310 nan 0.000 0.478 276 L N 0.541 121.651 121.223 -0.188 0.000 2.362 276 L HA 0.922 5.262 4.340 0.000 0.000 0.275 276 L C -0.329 176.336 176.870 -0.341 0.000 0.998 276 L CA -0.662 54.008 54.840 -0.284 0.000 0.820 276 L CB 1.954 43.745 42.059 -0.446 0.000 1.270 276 L HN 0.244 nan 8.230 nan 0.000 0.415 277 S N 0.793 116.423 115.700 -0.118 0.000 2.681 277 S HA 0.463 4.933 4.470 0.000 0.000 0.299 277 S C 0.683 175.438 174.600 0.259 0.000 1.113 277 S CA -0.040 58.197 58.200 0.062 0.000 1.013 277 S CB 1.735 64.976 63.200 0.068 0.000 1.076 277 S HN 0.842 nan 8.310 nan 0.000 0.534 278 S N 0.057 115.968 115.700 0.351 0.000 2.605 278 S HA 0.152 4.623 4.470 0.000 0.000 0.217 278 S C 0.692 175.398 174.600 0.177 0.000 0.958 278 S CA -0.130 58.253 58.200 0.305 0.000 0.919 278 S CB -0.374 62.942 63.200 0.194 0.000 0.780 278 S HN 0.608 nan 8.310 nan 0.000 0.507 279 V N 0.753 120.752 119.914 0.143 0.000 3.605 279 V HA 0.282 4.403 4.120 0.000 0.000 0.284 279 V C 0.201 176.342 176.094 0.079 0.000 1.386 279 V CA 0.366 62.722 62.300 0.094 0.000 1.053 279 V CB 0.072 31.938 31.823 0.071 0.000 0.857 279 V HN 0.542 nan 8.190 nan 0.000 0.436 280 T N 0.614 115.225 114.554 0.095 0.000 2.952 280 T HA 0.387 4.738 4.350 0.000 0.000 0.305 280 T C -0.574 174.185 174.700 0.099 0.000 1.064 280 T CA -0.622 61.520 62.100 0.070 0.000 1.008 280 T CB 1.830 70.728 68.868 0.049 0.000 1.078 280 T HN 0.001 nan 8.240 nan 0.000 0.459 281 N N 1.710 120.458 118.700 0.081 0.000 2.441 281 N HA 0.392 5.132 4.740 0.000 0.000 0.251 281 N C 0.317 175.895 175.510 0.114 0.000 1.242 281 N CA -0.118 53.017 53.050 0.142 0.000 0.898 281 N CB 0.618 39.133 38.487 0.048 0.000 1.100 281 N HN 0.901 nan 8.380 nan 0.000 0.443 282 A N 1.485 124.388 122.820 0.138 0.000 2.483 282 A HA 0.234 4.555 4.320 0.000 0.000 0.238 282 A C 0.191 177.821 177.584 0.077 0.000 1.070 282 A CA 0.192 52.274 52.037 0.075 0.000 0.770 282 A CB 0.067 19.091 19.000 0.039 0.000 1.008 282 A HN 0.540 nan 8.150 nan 0.000 0.497 283 T N 2.442 117.044 114.554 0.079 0.000 2.770 283 T HA 0.424 4.774 4.350 0.000 0.000 0.297 283 T C -0.175 174.602 174.700 0.129 0.000 0.997 283 T CA -0.047 62.110 62.100 0.094 0.000 0.949 283 T CB 0.657 69.586 68.868 0.101 0.000 0.941 283 T HN 0.507 nan 8.240 nan 0.000 0.457 284 S N 3.618 119.386 115.700 0.114 0.000 2.420 284 S HA 0.410 4.880 4.470 0.000 0.000 0.313 284 S C 0.218 174.947 174.600 0.216 0.000 1.079 284 S CA -0.691 57.600 58.200 0.152 0.000 1.104 284 S CB 0.104 63.358 63.200 0.089 0.000 0.969 284 S HN 0.486 nan 8.310 nan 0.000 0.471 285 I N 3.285 124.006 120.570 0.253 0.000 2.556 285 I HA 0.125 4.295 4.170 0.000 0.000 0.284 285 I C 0.647 176.904 176.117 0.234 0.000 1.114 285 I CA 0.336 61.800 61.300 0.272 0.000 1.418 285 I CB 0.560 38.787 38.000 0.379 0.000 1.394 285 I HN 0.570 nan 8.210 nan 0.000 0.552 286 Q N 6.301 126.223 119.800 0.203 0.000 2.241 286 Q HA 0.527 4.867 4.340 0.000 0.000 0.254 286 Q C -1.097 174.861 176.000 -0.069 0.000 0.917 286 Q CA -0.565 55.205 55.803 -0.055 0.000 0.919 286 Q CB 1.044 29.728 28.738 -0.090 0.000 1.237 286 Q HN 0.560 nan 8.270 nan 0.000 0.434 287 I N 4.292 124.787 120.570 -0.125 0.000 2.312 287 I HA 0.224 4.394 4.170 0.000 0.000 0.290 287 I C 0.225 176.315 176.117 -0.045 0.000 1.008 287 I CA -0.358 60.934 61.300 -0.014 0.000 1.226 287 I CB 1.537 39.568 38.000 0.053 0.000 1.371 287 I HN 0.754 nan 8.210 nan 0.000 0.468 288 T N 3.707 118.208 114.554 -0.088 0.000 2.990 288 T HA 0.730 5.080 4.350 0.000 0.000 0.296 288 T C 0.633 175.141 174.700 -0.320 0.000 1.189 288 T CA 0.073 62.062 62.100 -0.185 0.000 0.938 288 T CB 0.508 69.281 68.868 -0.158 0.000 1.994 288 T HN 0.833 nan 8.240 nan 0.000 0.584 289 A N 0.811 123.384 122.820 -0.412 0.000 6.343 289 A HA -0.078 4.242 4.320 0.000 0.000 0.266 289 A C -2.611 174.379 177.584 -0.989 0.000 2.062 289 A CA -0.255 51.468 52.037 -0.523 0.000 0.719 289 A CB -2.619 16.193 19.000 -0.313 0.000 1.093 289 A HN 0.652 nan 8.150 nan 0.000 0.380 290 P HA 0.414 nan 4.420 nan 0.000 0.272 290 P C 0.952 178.028 177.300 -0.374 0.000 1.240 290 P CA 0.700 63.543 63.100 -0.428 0.000 0.791 290 P CB 0.493 32.026 31.700 -0.278 0.000 0.978 291 A N 1.328 124.007 122.820 -0.236 0.000 1.969 291 A HA -0.131 4.189 4.320 0.000 0.000 0.218 291 A C 1.928 179.398 177.584 -0.190 0.000 1.169 291 A CA 1.971 53.890 52.037 -0.197 0.000 0.635 291 A CB -1.629 17.290 19.000 -0.134 0.000 0.810 291 A HN 0.588 nan 8.150 nan 0.000 0.445 292 S N -1.970 113.633 115.700 -0.161 0.000 2.603 292 S HA 0.056 4.526 4.470 0.000 0.000 0.229 292 S C 1.473 175.960 174.600 -0.189 0.000 0.972 292 S CA 1.370 59.479 58.200 -0.152 0.000 0.935 292 S CB -0.132 63.034 63.200 -0.056 0.000 0.769 292 S HN 0.408 nan 8.310 nan 0.000 0.536 293 M N 0.359 119.802 119.600 -0.262 0.000 2.653 293 M HA 0.494 4.974 4.480 0.000 0.000 0.259 293 M C 1.369 177.409 176.300 -0.434 0.000 1.244 293 M CA 0.719 55.814 55.300 -0.341 0.000 1.163 293 M CB -0.006 32.286 32.600 -0.512 0.000 1.309 293 M HN 0.220 nan 8.290 nan 0.000 0.509 294 L N 0.578 121.548 121.223 -0.422 0.000 2.465 294 L HA -0.064 4.276 4.340 0.000 0.000 0.224 294 L C 2.103 178.896 176.870 -0.129 0.000 1.145 294 L CA 0.531 55.198 54.840 -0.287 0.000 0.834 294 L CB -0.914 40.992 42.059 -0.256 0.000 0.944 294 L HN 0.412 nan 8.230 nan 0.000 0.451 295 I N -2.235 118.255 120.570 -0.132 0.000 2.335 295 I HA -0.018 4.152 4.170 0.000 0.000 0.251 295 I C 1.182 177.267 176.117 -0.052 0.000 1.129 295 I CA 1.147 62.393 61.300 -0.090 0.000 1.402 295 I CB -0.598 37.338 38.000 -0.107 0.000 1.069 295 I HN 0.118 nan 8.210 nan 0.000 0.424 296 G N 0.078 108.861 108.800 -0.029 0.000 2.975 296 G HA2 0.328 4.288 3.960 0.000 0.000 0.291 296 G HA3 0.328 4.288 3.960 0.000 0.000 0.291 296 G C -1.677 173.266 174.900 0.071 0.000 1.334 296 G CA -0.519 44.581 45.100 0.001 0.000 0.843 296 G HN 0.064 nan 8.290 nan 0.000 0.548 297 D N 0.987 121.389 120.400 0.003 0.000 2.399 297 D HA 0.399 5.040 4.640 0.000 0.000 0.241 297 D C 0.291 176.546 176.300 -0.074 0.000 1.133 297 D CA 0.567 54.518 54.000 -0.080 0.000 0.890 297 D CB 0.691 41.393 40.800 -0.164 0.000 1.201 297 D HN 0.543 nan 8.370 nan 0.000 0.432 298 H N -1.181 117.761 119.070 -0.214 0.000 2.928 298 H HA 0.481 5.038 4.556 0.000 0.000 0.285 298 H C -1.311 173.891 175.328 -0.210 0.000 1.438 298 H CA -0.769 55.174 56.048 -0.175 0.000 1.176 298 H CB 0.460 30.241 29.762 0.033 0.000 1.864 298 H HN 0.330 nan 8.280 nan 0.000 0.567 299 Y N -0.400 120.100 120.300 0.333 0.000 2.609 299 Y HA 0.423 4.973 4.550 0.000 0.000 0.342 299 Y C -0.669 175.449 175.900 0.363 0.000 1.058 299 Y CA -1.144 57.128 58.100 0.287 0.000 1.055 299 Y CB 2.072 40.545 38.460 0.022 0.000 1.292 299 Y HN 0.472 nan 8.280 nan 0.000 0.476 300 L N 2.667 124.168 121.223 0.464 0.000 2.277 300 L HA 0.443 4.783 4.340 0.000 0.000 0.284 300 L C 0.220 177.037 176.870 -0.088 0.000 1.028 300 L CA -0.449 54.339 54.840 -0.086 0.000 0.835 300 L CB 0.343 42.338 42.059 -0.107 0.000 1.215 300 L HN 0.951 nan 8.230 nan 0.000 0.425 301 C N 1.127 120.271 119.300 -0.261 0.000 3.070 301 C HA 0.516 4.976 4.460 0.000 0.000 0.280 301 C C 0.249 175.084 174.990 -0.257 0.000 1.264 301 C CA -0.317 58.473 59.018 -0.381 0.000 1.690 301 C CB -0.705 26.889 27.740 -0.244 0.000 2.049 301 C HN 0.839 nan 8.230 nan 0.000 0.636 302 D N 0.116 120.389 120.400 -0.213 0.000 2.769 302 D HA 0.382 5.022 4.640 0.000 0.000 0.219 302 D C -1.749 174.302 176.300 -0.414 0.000 1.245 302 D CA 0.091 54.003 54.000 -0.147 0.000 0.801 302 D CB 2.529 43.236 40.800 -0.155 0.000 1.598 302 D HN 0.343 nan 8.370 nan 0.000 0.485 303 V N 1.693 121.312 119.914 -0.493 0.000 2.668 303 V HA 0.791 4.911 4.120 0.000 0.000 0.304 303 V C -1.677 174.078 176.094 -0.565 0.000 1.071 303 V CA 0.036 61.851 62.300 -0.809 0.000 0.894 303 V CB 1.812 32.760 31.823 -1.459 0.000 1.008 303 V HN 0.627 nan 8.190 nan 0.000 0.425 304 T N 6.041 120.335 114.554 -0.434 0.000 3.109 304 T HA 0.414 4.764 4.350 0.000 0.000 0.311 304 T C -1.003 173.582 174.700 -0.191 0.000 1.011 304 T CA -0.229 61.769 62.100 -0.169 0.000 1.026 304 T CB 0.907 69.759 68.868 -0.028 0.000 1.047 304 T HN 0.774 nan 8.240 nan 0.000 0.448 305 W N 1.843 123.117 121.300 -0.043 0.000 2.181 305 W HA 0.479 5.139 4.660 0.000 0.000 0.335 305 W C 1.168 177.595 176.519 -0.154 0.000 1.310 305 W CA -0.230 57.078 57.345 -0.061 0.000 1.226 305 W CB 0.532 30.033 29.460 0.068 0.000 1.155 305 W HN 0.848 nan 8.180 nan 0.000 0.565 306 A N 1.508 124.261 122.820 -0.113 0.000 1.963 306 A HA 0.236 4.556 4.320 0.000 0.000 0.207 306 A C 0.818 178.403 177.584 0.003 0.000 1.243 306 A CA 1.429 53.214 52.037 -0.421 0.000 0.728 306 A CB -0.301 18.018 19.000 -1.135 0.000 0.895 306 A HN 0.541 nan 8.150 nan 0.000 0.467 307 T N -5.513 109.125 114.554 0.140 0.000 2.647 307 T HA 0.331 4.681 4.350 0.000 0.000 0.295 307 T C 0.005 174.870 174.700 0.275 0.000 1.126 307 T CA -0.370 61.842 62.100 0.187 0.000 1.040 307 T CB 0.640 69.598 68.868 0.150 0.000 1.472 307 T HN -0.083 nan 8.240 nan 0.000 0.500 308 Q N 0.239 120.167 119.800 0.213 0.000 2.364 308 Q HA 0.088 4.429 4.340 0.000 0.000 0.207 308 Q C 0.854 177.092 176.000 0.396 0.000 0.970 308 Q CA 1.272 57.201 55.803 0.210 0.000 0.888 308 Q CB -0.016 28.800 28.738 0.131 0.000 0.951 308 Q HN 0.806 nan 8.270 nan 0.000 0.469 309 E N -0.374 120.068 120.200 0.404 0.000 2.759 309 E HA 0.175 4.525 4.350 0.000 0.000 0.220 309 E C -0.098 176.778 176.600 0.460 0.000 0.974 309 E CA -0.167 56.494 56.400 0.435 0.000 1.148 309 E CB 1.198 31.060 29.700 0.270 0.000 1.059 309 E HN -0.036 nan 8.360 nan 0.000 0.493 310 R N 1.692 122.474 120.500 0.471 0.000 2.561 310 R HA 0.573 4.913 4.340 0.000 0.000 0.297 310 R C -1.528 174.877 176.300 0.176 0.000 0.969 310 R CA -0.438 55.833 56.100 0.285 0.000 0.879 310 R CB 1.430 31.770 30.300 0.066 0.000 1.178 310 R HN 0.051 nan 8.270 nan 0.000 0.445 311 I N 2.680 123.199 120.570 -0.085 0.000 2.647 311 I HA 0.381 4.551 4.170 0.000 0.000 0.295 311 I C -0.995 174.841 176.117 -0.467 0.000 1.078 311 I CA -0.459 60.503 61.300 -0.562 0.000 1.048 311 I CB 2.292 39.530 38.000 -1.269 0.000 1.239 311 I HN 0.806 nan 8.210 nan 0.000 0.421 312 S N 7.303 122.703 115.700 -0.500 0.000 2.501 312 S HA 0.807 5.277 4.470 0.000 0.000 0.301 312 S C -1.158 173.161 174.600 -0.467 0.000 1.096 312 S CA -0.681 57.311 58.200 -0.346 0.000 1.063 312 S CB 1.914 65.041 63.200 -0.123 0.000 1.042 312 S HN 0.434 nan 8.310 nan 0.000 0.494 313 L N 1.911 122.882 121.223 -0.421 0.000 2.408 313 L HA 0.535 4.875 4.340 0.000 0.000 0.268 313 L C -0.435 176.168 176.870 -0.446 0.000 0.986 313 L CA -0.180 54.298 54.840 -0.602 0.000 0.820 313 L CB 2.022 43.654 42.059 -0.711 0.000 1.303 313 L HN 0.851 nan 8.230 nan 0.000 0.411 314 Q N 2.118 121.598 119.800 -0.532 0.000 2.333 314 Q HA 0.430 4.770 4.340 0.000 0.000 0.268 314 Q C -1.655 174.120 176.000 -0.376 0.000 1.007 314 Q CA -0.462 55.153 55.803 -0.313 0.000 0.810 314 Q CB 1.816 30.420 28.738 -0.224 0.000 1.264 314 Q HN 0.497 nan 8.270 nan 0.000 0.452 315 W N 2.905 124.167 121.300 -0.063 0.000 2.570 315 W HA 0.600 5.260 4.660 0.000 0.000 0.337 315 W C -0.767 175.792 176.519 0.067 0.000 1.067 315 W CA -0.673 56.682 57.345 0.017 0.000 1.229 315 W CB 0.985 30.443 29.460 -0.005 0.000 1.355 315 W HN 0.389 nan 8.180 nan 0.000 0.555 316 L N 2.884 124.329 121.223 0.370 0.000 2.409 316 L HA 0.555 4.895 4.340 0.000 0.000 0.272 316 L C -0.062 177.017 176.870 0.348 0.000 0.980 316 L CA -1.063 53.960 54.840 0.305 0.000 0.826 316 L CB 1.147 43.343 42.059 0.230 0.000 1.268 316 L HN 0.418 nan 8.230 nan 0.000 0.407 317 R N 2.395 123.060 120.500 0.276 0.000 2.784 317 R HA 0.134 4.474 4.340 0.000 0.000 0.266 317 R C 1.108 177.484 176.300 0.126 0.000 1.044 317 R CA 0.211 56.417 56.100 0.176 0.000 1.151 317 R CB 0.415 30.794 30.300 0.132 0.000 1.037 317 R HN 0.667 nan 8.270 nan 0.000 0.478 318 R N 1.354 121.833 120.500 -0.036 0.000 2.127 318 R HA -0.087 4.254 4.340 0.000 0.000 0.238 318 R C 0.409 176.765 176.300 0.094 0.000 1.134 318 R CA 1.182 57.239 56.100 -0.072 0.000 0.975 318 R CB 0.166 30.376 30.300 -0.150 0.000 0.865 318 R HN 0.397 nan 8.270 nan 0.000 0.447 319 I N 3.081 123.691 120.570 0.067 0.000 2.243 319 I HA 0.006 4.177 4.170 0.000 0.000 0.297 319 I C 0.016 176.194 176.117 0.101 0.000 1.161 319 I CA 0.303 61.643 61.300 0.067 0.000 1.298 319 I CB 0.646 38.673 38.000 0.045 0.000 1.475 319 I HN 0.293 nan 8.210 nan 0.000 0.561 320 Q N 3.509 123.371 119.800 0.103 0.000 2.035 320 Q HA -0.105 4.235 4.340 0.000 0.000 0.144 320 Q C 1.018 177.088 176.000 0.117 0.000 0.747 320 Q CA 0.144 56.016 55.803 0.115 0.000 1.045 320 Q CB -0.172 28.593 28.738 0.044 0.000 1.384 320 Q HN 0.455 nan 8.270 nan 0.000 0.354 321 N N -0.678 118.097 118.700 0.125 0.000 2.407 321 N HA -0.012 4.728 4.740 0.000 0.000 0.182 321 N C -0.995 174.612 175.510 0.162 0.000 1.079 321 N CA 0.340 53.457 53.050 0.111 0.000 0.882 321 N CB 0.627 39.175 38.487 0.102 0.000 1.106 321 N HN 0.304 nan 8.380 nan 0.000 0.461 322 Y N 0.381 120.708 120.300 0.044 0.000 2.409 322 Y HA 0.493 5.044 4.550 0.000 0.000 0.343 322 Y C -0.664 175.277 175.900 0.068 0.000 0.973 322 Y CA -0.789 57.339 58.100 0.046 0.000 1.064 322 Y CB 1.564 40.044 38.460 0.033 0.000 1.207 322 Y HN -0.204 nan 8.280 nan 0.000 0.452 323 S N 4.452 120.059 115.700 -0.156 0.000 2.541 323 S HA 0.845 5.315 4.470 0.000 0.000 0.280 323 S C -2.234 172.290 174.600 -0.127 0.000 1.112 323 S CA -0.504 57.677 58.200 -0.031 0.000 0.925 323 S CB 1.274 64.463 63.200 -0.019 0.000 1.067 323 S HN 0.493 nan 8.310 nan 0.000 0.479 324 V N 5.239 125.187 119.914 0.058 0.000 2.638 324 V HA 0.554 4.674 4.120 0.000 0.000 0.306 324 V C -0.396 175.768 176.094 0.117 0.000 1.052 324 V CA -0.650 61.691 62.300 0.069 0.000 0.885 324 V CB 1.882 33.788 31.823 0.137 0.000 0.999 324 V HN 0.972 nan 8.190 nan 0.000 0.424 325 M N 4.028 123.668 119.600 0.067 0.000 2.167 325 M HA 0.513 4.993 4.480 0.000 0.000 0.333 325 M C -1.258 175.086 176.300 0.074 0.000 1.030 325 M CA -0.367 54.949 55.300 0.026 0.000 0.963 325 M CB 1.156 33.715 32.600 -0.070 0.000 1.589 325 M HN 0.595 nan 8.290 nan 0.000 0.431 326 D N 5.058 125.491 120.400 0.055 0.000 2.193 326 D HA 0.487 5.127 4.640 0.000 0.000 0.249 326 D C -0.762 175.536 176.300 -0.002 0.000 1.034 326 D CA -0.023 54.006 54.000 0.048 0.000 0.902 326 D CB 1.901 42.745 40.800 0.074 0.000 1.182 326 D HN 0.634 nan 8.370 nan 0.000 0.436 327 I N 2.378 122.966 120.570 0.030 0.000 2.595 327 I HA 0.169 4.339 4.170 0.000 0.000 0.275 327 I C -0.491 175.644 176.117 0.030 0.000 1.092 327 I CA -0.553 60.757 61.300 0.016 0.000 1.145 327 I CB 0.864 38.929 38.000 0.109 0.000 1.276 327 I HN 0.134 nan 8.210 nan 0.000 0.497 328 c N 3.266 121.877 118.600 0.020 0.000 2.452 328 c HA 0.455 5.025 4.570 0.000 0.000 0.379 328 c C 0.180 174.425 174.090 0.259 0.000 1.275 328 c CA -0.594 55.813 56.329 0.131 0.000 2.056 328 c CB 0.275 42.872 42.510 0.146 0.000 2.506 328 c HN 0.539 nan 8.230 nan 0.000 0.560 329 D N 0.117 120.648 120.400 0.218 0.000 2.342 329 D HA 0.274 4.914 4.640 0.000 0.000 0.243 329 D C -0.681 175.548 176.300 -0.119 0.000 1.019 329 D CA -0.245 53.832 54.000 0.129 0.000 0.864 329 D CB 1.340 42.166 40.800 0.042 0.000 1.315 329 D HN 0.614 nan 8.370 nan 0.000 0.468 330 Y N 1.166 121.070 120.300 -0.660 0.000 2.346 330 Y HA 0.179 4.729 4.550 0.000 0.000 0.330 330 Y C -0.094 175.494 175.900 -0.522 0.000 1.178 330 Y CA 0.060 57.444 58.100 -1.193 0.000 1.331 330 Y CB 0.822 38.436 38.460 -1.410 0.000 1.253 330 Y HN 0.121 nan 8.280 nan 0.000 0.529 331 D N 5.290 124.935 120.400 -1.257 0.000 2.460 331 D HA 0.112 4.752 4.640 0.000 0.000 0.232 331 D C 0.582 176.288 176.300 -0.991 0.000 1.079 331 D CA -0.138 53.374 54.000 -0.812 0.000 0.864 331 D CB 1.110 41.621 40.800 -0.482 0.000 1.048 331 D HN 0.888 nan 8.370 nan 0.000 0.523 332 E N 1.575 121.430 120.200 -0.575 0.000 2.028 332 E HA -0.232 4.118 4.350 0.000 0.000 0.217 332 E C 1.076 177.572 176.600 -0.172 0.000 1.039 332 E CA 1.970 58.236 56.400 -0.223 0.000 0.882 332 E CB 0.057 29.739 29.700 -0.030 0.000 0.794 332 E HN 0.434 nan 8.360 nan 0.000 0.488 333 S N -1.112 114.512 115.700 -0.126 0.000 3.120 333 S HA 0.113 4.584 4.470 0.000 0.000 0.259 333 S C 0.802 175.343 174.600 -0.100 0.000 1.191 333 S CA 0.503 58.655 58.200 -0.080 0.000 1.257 333 S CB 0.322 63.490 63.200 -0.053 0.000 0.964 333 S HN 0.200 nan 8.310 nan 0.000 0.473 334 S N -0.018 115.591 115.700 -0.151 0.000 2.786 334 S HA 0.407 4.877 4.470 0.000 0.000 0.269 334 S C 1.264 175.797 174.600 -0.113 0.000 1.040 334 S CA 0.863 58.987 58.200 -0.128 0.000 1.099 334 S CB -0.379 62.724 63.200 -0.161 0.000 0.936 334 S HN 1.580 nan 8.310 nan 0.000 0.450 335 G N 2.296 110.965 108.800 -0.218 0.000 2.143 335 G HA2 -0.228 3.733 3.960 0.000 0.000 0.248 335 G HA3 -0.228 3.733 3.960 0.000 0.000 0.248 335 G C -0.045 174.837 174.900 -0.029 0.000 0.991 335 G CA 0.564 45.628 45.100 -0.060 0.000 0.689 335 G HN 0.672 nan 8.290 nan 0.000 0.522 336 R N -1.804 118.577 120.500 -0.198 0.000 2.875 336 R HA 0.698 5.038 4.340 0.000 0.000 0.251 336 R C -0.968 175.222 176.300 -0.184 0.000 1.123 336 R CA -0.934 55.141 56.100 -0.043 0.000 1.064 336 R CB 0.970 31.261 30.300 -0.016 0.000 1.205 336 R HN 0.124 nan 8.270 nan 0.000 0.503 337 W N 0.706 121.998 121.300 -0.013 0.000 2.471 337 W HA 0.364 5.024 4.660 0.000 0.000 0.318 337 W C -0.719 175.780 176.519 -0.033 0.000 1.034 337 W CA -0.422 56.916 57.345 -0.012 0.000 1.224 337 W CB 1.272 30.736 29.460 0.006 0.000 1.335 337 W HN 0.405 nan 8.180 nan 0.000 0.452 338 N N 2.291 121.062 118.700 0.118 0.000 2.425 338 N HA 0.391 5.131 4.740 0.000 0.000 0.268 338 N C -1.239 174.317 175.510 0.077 0.000 0.991 338 N CA -0.457 52.631 53.050 0.063 0.000 0.931 338 N CB 0.895 39.380 38.487 -0.005 0.000 1.130 338 N HN 0.204 nan 8.380 nan 0.000 0.493 339 c N 3.509 122.142 118.600 0.054 0.000 2.185 339 c HA 0.323 4.893 4.570 0.000 0.000 0.357 339 c C 0.587 174.684 174.090 0.012 0.000 1.053 339 c CA -1.142 55.209 56.329 0.038 0.000 1.552 339 c CB -1.623 40.902 42.510 0.024 0.000 1.679 339 c HN 0.605 nan 8.230 nan 0.000 0.453 340 L N 2.319 123.550 121.223 0.014 0.000 2.540 340 L HA 0.072 4.412 4.340 0.000 0.000 0.276 340 L C 0.901 177.765 176.870 -0.010 0.000 1.212 340 L CA 0.482 55.322 54.840 -0.000 0.000 0.893 340 L CB 0.250 42.312 42.059 0.005 0.000 1.138 340 L HN 0.475 nan 8.230 nan 0.000 0.491 341 V N 4.935 124.835 119.914 -0.023 0.000 3.546 341 V HA 0.352 4.472 4.120 0.000 0.000 0.296 341 V C 1.305 177.375 176.094 -0.041 0.000 1.082 341 V CA 0.688 62.967 62.300 -0.034 0.000 1.086 341 V CB 1.233 33.034 31.823 -0.036 0.000 1.174 341 V HN 1.113 nan 8.190 nan 0.000 0.464 342 A N 1.681 124.466 122.820 -0.059 0.000 4.219 342 A HA -0.349 3.971 4.320 0.000 0.000 0.252 342 A C 1.868 179.387 177.584 -0.110 0.000 0.737 342 A CA 2.347 54.340 52.037 -0.073 0.000 1.245 342 A CB -1.897 17.076 19.000 -0.046 0.000 1.105 342 A HN 1.167 nan 8.150 nan 0.000 0.713 343 R N 0.813 121.266 120.500 -0.079 0.000 2.312 343 R HA 0.135 4.475 4.340 0.000 0.000 0.205 343 R C 0.825 177.060 176.300 -0.109 0.000 0.904 343 R CA 0.856 56.923 56.100 -0.055 0.000 1.052 343 R CB -0.020 30.296 30.300 0.028 0.000 1.014 343 R HN 0.844 nan 8.270 nan 0.000 0.503 344 Q N 0.047 119.767 119.800 -0.134 0.000 2.259 344 Q HA 0.225 4.566 4.340 0.000 0.000 0.246 344 Q C -1.256 174.602 176.000 -0.236 0.000 0.920 344 Q CA -0.568 55.191 55.803 -0.073 0.000 0.895 344 Q CB 1.212 29.941 28.738 -0.014 0.000 1.220 344 Q HN 0.212 nan 8.270 nan 0.000 0.439 345 H N 0.799 119.898 119.070 0.048 0.000 2.495 345 H HA 0.501 5.057 4.556 0.000 0.000 0.348 345 H C -0.794 174.529 175.328 -0.009 0.000 1.113 345 H CA -0.650 55.434 56.048 0.060 0.000 1.195 345 H CB 1.393 31.228 29.762 0.122 0.000 1.521 345 H HN 0.536 nan 8.280 nan 0.000 0.509 346 I N 1.743 122.348 120.570 0.059 0.000 2.392 346 I HA 0.239 4.409 4.170 0.000 0.000 0.295 346 I C 0.033 176.092 176.117 -0.097 0.000 0.985 346 I CA -0.306 60.921 61.300 -0.121 0.000 1.221 346 I CB 1.375 39.250 38.000 -0.208 0.000 1.366 346 I HN 0.544 nan 8.210 nan 0.000 0.467 347 E N 7.888 127.974 120.200 -0.190 0.000 2.220 347 E HA 0.523 4.874 4.350 0.000 0.000 0.256 347 E C -1.229 175.272 176.600 -0.165 0.000 0.881 347 E CA -0.634 55.706 56.400 -0.101 0.000 0.766 347 E CB 1.431 31.107 29.700 -0.039 0.000 1.187 347 E HN 0.572 nan 8.360 nan 0.000 0.419 348 M N 0.903 120.440 119.600 -0.106 0.000 2.691 348 M HA 0.668 5.149 4.480 0.000 0.000 0.293 348 M C -0.827 175.466 176.300 -0.013 0.000 1.259 348 M CA -0.944 54.320 55.300 -0.060 0.000 0.827 348 M CB 2.305 34.887 32.600 -0.031 0.000 1.753 348 M HN 0.207 nan 8.290 nan 0.000 0.465 349 S N -0.751 114.948 115.700 -0.002 0.000 2.549 349 S HA 0.643 5.113 4.470 0.000 0.000 0.280 349 S C 0.101 174.693 174.600 -0.012 0.000 1.109 349 S CA 0.032 58.221 58.200 -0.020 0.000 0.905 349 S CB 1.917 65.071 63.200 -0.077 0.000 1.081 349 S HN 0.933 nan 8.310 nan 0.000 0.477 350 T N -0.752 113.797 114.554 -0.010 0.000 2.985 350 T HA 0.119 4.469 4.350 0.000 0.000 0.254 350 T C 1.381 176.072 174.700 -0.015 0.000 1.021 350 T CA 0.758 62.856 62.100 -0.004 0.000 0.957 350 T CB -0.196 68.675 68.868 0.006 0.000 1.047 350 T HN 0.682 nan 8.240 nan 0.000 0.511 351 T N -1.984 112.558 114.554 -0.019 0.000 2.990 351 T HA 0.617 4.968 4.350 0.000 0.000 0.250 351 T C 1.054 175.648 174.700 -0.176 0.000 1.041 351 T CA 0.439 62.537 62.100 -0.002 0.000 1.010 351 T CB 0.486 69.418 68.868 0.107 0.000 1.003 351 T HN 0.619 nan 8.240 nan 0.000 0.499 352 G N 0.338 108.880 108.800 -0.430 0.000 2.588 352 G HA2 0.469 4.429 3.960 0.000 0.000 0.281 352 G HA3 0.469 4.429 3.960 0.000 0.000 0.281 352 G C -1.614 172.992 174.900 -0.490 0.000 1.223 352 G CA -0.635 43.992 45.100 -0.787 0.000 0.871 352 G HN 0.488 nan 8.290 nan 0.000 0.492 353 W N -0.014 121.010 121.300 -0.460 0.000 2.089 353 W HA 0.706 5.366 4.660 0.000 0.000 0.362 353 W C -0.226 176.205 176.519 -0.148 0.000 1.362 353 W CA -1.188 56.004 57.345 -0.256 0.000 1.460 353 W CB 0.432 29.714 29.460 -0.298 0.000 1.204 353 W HN 0.257 nan 8.180 nan 0.000 0.657 354 V N 3.123 123.086 119.914 0.082 0.000 2.465 354 V HA 0.654 4.774 4.120 0.000 0.000 0.279 354 V C 0.867 177.035 176.094 0.123 0.000 1.045 354 V CA 0.363 62.682 62.300 0.031 0.000 0.938 354 V CB 0.023 31.872 31.823 0.044 0.000 0.986 354 V HN 1.286 nan 8.190 nan 0.000 0.467 355 G N 5.087 113.921 108.800 0.057 0.000 2.860 355 G HA2 -0.206 3.754 3.960 0.000 0.000 0.553 355 G HA3 -0.206 3.754 3.960 0.000 0.000 0.553 355 G C 0.395 175.412 174.900 0.195 0.000 1.439 355 G CA 0.215 45.385 45.100 0.117 0.000 0.879 355 G HN 0.679 nan 8.290 nan 0.000 0.545 356 R N -0.735 119.876 120.500 0.185 0.000 2.075 356 R HA 0.121 4.461 4.340 0.000 0.000 0.232 356 R C 1.850 178.131 176.300 -0.032 0.000 1.126 356 R CA 2.111 58.289 56.100 0.129 0.000 0.963 356 R CB -0.042 30.333 30.300 0.124 0.000 0.858 356 R HN 0.492 nan 8.270 nan 0.000 0.435 357 F N -1.162 118.945 119.950 0.262 0.000 2.856 357 F HA 0.249 4.776 4.527 0.000 0.000 0.338 357 F C 0.412 176.244 175.800 0.053 0.000 1.005 357 F CA -0.449 57.634 58.000 0.138 0.000 1.155 357 F CB 0.806 39.886 39.000 0.132 0.000 1.010 357 F HN -0.149 nan 8.300 nan 0.000 0.587 358 R N -0.170 120.475 120.500 0.242 0.000 2.728 358 R HA 0.355 4.695 4.340 0.000 0.000 0.274 358 R C -3.330 173.034 176.300 0.108 0.000 1.032 358 R CA -1.650 54.516 56.100 0.110 0.000 0.866 358 R CB 0.560 30.876 30.300 0.027 0.000 1.263 358 R HN -0.347 nan 8.270 nan 0.000 0.475 359 P HA -0.045 nan 4.420 nan 0.000 0.265 359 P C 0.023 177.345 177.300 0.037 0.000 1.193 359 P CA 0.197 63.319 63.100 0.037 0.000 0.765 359 P CB 0.771 32.469 31.700 -0.004 0.000 0.823 360 S N 1.750 117.483 115.700 0.055 0.000 2.560 360 S HA -0.028 4.442 4.470 0.000 0.000 0.276 360 S C 0.255 174.870 174.600 0.025 0.000 1.350 360 S CA -0.494 57.751 58.200 0.075 0.000 1.024 360 S CB 0.473 63.733 63.200 0.100 0.000 0.864 360 S HN 0.583 nan 8.310 nan 0.000 0.536 361 E N 2.331 122.565 120.200 0.058 0.000 2.289 361 E HA 0.262 4.612 4.350 0.000 0.000 0.278 361 E C -2.259 174.295 176.600 -0.076 0.000 1.032 361 E CA -2.339 54.048 56.400 -0.022 0.000 0.854 361 E CB 0.709 30.414 29.700 0.008 0.000 1.046 361 E HN 0.502 nan 8.360 nan 0.000 0.409 362 P HA 0.127 nan 4.420 nan 0.000 0.278 362 P C -0.994 176.101 177.300 -0.342 0.000 1.238 362 P CA -0.117 62.782 63.100 -0.335 0.000 0.794 362 P CB 0.838 32.060 31.700 -0.796 0.000 0.955 363 H N 2.317 121.356 119.070 -0.053 0.000 2.736 363 H HA 0.273 4.829 4.556 0.000 0.000 0.271 363 H C -0.171 175.263 175.328 0.176 0.000 1.184 363 H CA -0.376 55.746 56.048 0.124 0.000 1.378 363 H CB -0.000 29.874 29.762 0.188 0.000 1.428 363 H HN 0.313 nan 8.280 nan 0.000 0.500 364 F N 1.923 122.047 119.950 0.290 0.000 2.459 364 F HA 0.017 4.545 4.527 0.000 0.000 0.346 364 F C 1.766 177.762 175.800 0.328 0.000 1.128 364 F CA -0.232 57.957 58.000 0.315 0.000 1.268 364 F CB 0.835 39.947 39.000 0.186 0.000 1.161 364 F HN 0.346 nan 8.300 nan 0.000 0.583 365 T N 0.500 115.367 114.554 0.522 0.000 2.698 365 T HA 0.101 4.451 4.350 0.000 0.000 0.295 365 T C 1.154 176.050 174.700 0.326 0.000 1.007 365 T CA -0.777 61.568 62.100 0.407 0.000 0.980 365 T CB 0.586 69.681 68.868 0.379 0.000 1.036 365 T HN 0.561 nan 8.240 nan 0.000 0.526 366 L N 1.255 122.627 121.223 0.248 0.000 1.971 366 L HA -0.121 4.219 4.340 0.000 0.000 0.215 366 L C 2.106 179.087 176.870 0.185 0.000 1.072 366 L CA 2.514 57.471 54.840 0.195 0.000 0.758 366 L CB -1.049 41.102 42.059 0.154 0.000 0.889 366 L HN 0.934 nan 8.230 nan 0.000 0.433 367 D N -1.085 119.423 120.400 0.180 0.000 2.349 367 D HA 0.056 4.696 4.640 0.000 0.000 0.224 367 D C 1.437 177.843 176.300 0.177 0.000 1.029 367 D CA 0.671 54.765 54.000 0.157 0.000 0.879 367 D CB -0.825 40.056 40.800 0.135 0.000 0.906 367 D HN 0.463 nan 8.370 nan 0.000 0.528 368 G N 0.811 109.753 108.800 0.238 0.000 2.341 368 G HA2 -0.384 3.576 3.960 0.000 0.000 0.292 368 G HA3 -0.384 3.576 3.960 0.000 0.000 0.292 368 G C 0.488 175.564 174.900 0.294 0.000 1.021 368 G CA 0.587 45.853 45.100 0.276 0.000 0.905 368 G HN 0.531 nan 8.290 nan 0.000 0.508 369 N N -0.849 118.023 118.700 0.286 0.000 2.250 369 N HA 0.281 5.021 4.740 0.000 0.000 0.190 369 N C 0.741 176.390 175.510 0.230 0.000 1.116 369 N CA 0.468 53.656 53.050 0.230 0.000 0.881 369 N CB 0.488 39.066 38.487 0.151 0.000 1.006 369 N HN 0.592 nan 8.380 nan 0.000 0.491 370 S N -0.119 115.742 115.700 0.269 0.000 2.607 370 S HA 0.723 5.193 4.470 0.000 0.000 0.273 370 S C -1.216 173.502 174.600 0.196 0.000 1.148 370 S CA -1.012 57.227 58.200 0.065 0.000 0.833 370 S CB 1.551 64.650 63.200 -0.168 0.000 1.130 370 S HN 0.173 nan 8.310 nan 0.000 0.470 371 F N -1.949 117.888 119.950 -0.188 0.000 2.686 371 F HA 0.830 5.357 4.527 0.000 0.000 0.311 371 F C -2.218 173.447 175.800 -0.225 0.000 1.128 371 F CA -1.535 56.313 58.000 -0.253 0.000 0.946 371 F CB 0.623 39.096 39.000 -0.879 0.000 1.336 371 F HN 0.590 nan 8.300 nan 0.000 0.457 372 Y N 1.132 121.578 120.300 0.243 0.000 2.429 372 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 372 Y C -0.567 175.479 175.900 0.244 0.000 1.004 372 Y CA -0.894 57.333 58.100 0.212 0.000 1.075 372 Y CB 2.185 40.731 38.460 0.144 0.000 1.214 372 Y HN 0.727 nan 8.280 nan 0.000 0.455 373 K N 1.124 121.726 120.400 0.337 0.000 2.557 373 K HA 0.573 4.893 4.320 0.000 0.000 0.261 373 K C -1.935 174.793 176.600 0.213 0.000 0.932 373 K CA -0.621 55.816 56.287 0.250 0.000 0.829 373 K CB 1.179 33.745 32.500 0.111 0.000 1.358 373 K HN 0.591 nan 8.250 nan 0.000 0.430 374 I N 4.555 125.231 120.570 0.176 0.000 2.452 374 I HA 0.279 4.449 4.170 0.000 0.000 0.287 374 I C 0.249 176.459 176.117 0.155 0.000 1.079 374 I CA -0.366 61.026 61.300 0.153 0.000 1.387 374 I CB 0.045 38.118 38.000 0.122 0.000 1.404 374 I HN 0.674 nan 8.210 nan 0.000 0.522 375 I N 2.113 122.807 120.570 0.206 0.000 3.074 375 I HA 0.538 4.708 4.170 0.000 0.000 0.310 375 I C -0.252 175.997 176.117 0.220 0.000 1.153 375 I CA -0.759 60.661 61.300 0.200 0.000 0.993 375 I CB 2.157 40.294 38.000 0.228 0.000 1.237 375 I HN 0.366 nan 8.210 nan 0.000 0.443 376 S N 2.136 117.912 115.700 0.126 0.000 2.580 376 S HA 0.295 4.765 4.470 0.000 0.000 0.274 376 S C 0.127 174.764 174.600 0.061 0.000 1.329 376 S CA -0.304 57.916 58.200 0.032 0.000 1.036 376 S CB 0.133 63.297 63.200 -0.061 0.000 0.919 376 S HN 0.690 nan 8.310 nan 0.000 0.515 377 N N 1.746 120.387 118.700 -0.099 0.000 2.294 377 N HA 0.101 4.841 4.740 0.000 0.000 0.248 377 N C 1.081 176.515 175.510 -0.127 0.000 1.300 377 N CA -0.178 52.716 53.050 -0.260 0.000 0.925 377 N CB 0.268 38.588 38.487 -0.278 0.000 1.188 377 N HN 0.808 nan 8.380 nan 0.000 0.512 378 E N 0.458 120.566 120.200 -0.154 0.000 2.107 378 E HA -0.123 4.227 4.350 0.000 0.000 0.191 378 E C 0.973 177.526 176.600 -0.079 0.000 0.982 378 E CA 1.354 57.706 56.400 -0.080 0.000 0.809 378 E CB -0.015 29.637 29.700 -0.080 0.000 0.756 378 E HN 0.667 nan 8.360 nan 0.000 0.459 379 E N -1.191 118.957 120.200 -0.086 0.000 2.489 379 E HA 0.060 4.411 4.350 0.000 0.000 0.193 379 E C 0.567 177.164 176.600 -0.004 0.000 1.057 379 E CA 0.552 56.940 56.400 -0.020 0.000 0.866 379 E CB -0.122 29.583 29.700 0.007 0.000 0.916 379 E HN 0.398 nan 8.360 nan 0.000 0.500 380 G N 0.404 109.148 108.800 -0.094 0.000 2.175 380 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 380 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 380 G C -0.399 174.296 174.900 -0.342 0.000 0.982 380 G CA 0.300 45.252 45.100 -0.248 0.000 0.641 380 G HN 0.250 nan 8.290 nan 0.000 0.527 381 Y N 0.549 120.706 120.300 -0.238 0.000 2.323 381 Y HA 0.652 5.203 4.550 0.000 0.000 0.331 381 Y C 1.182 176.911 175.900 -0.285 0.000 1.092 381 Y CA -0.866 57.077 58.100 -0.262 0.000 1.150 381 Y CB 0.911 39.219 38.460 -0.254 0.000 1.200 381 Y HN 0.088 nan 8.280 nan 0.000 0.472 382 R N 3.653 124.025 120.500 -0.213 0.000 2.316 382 R HA 0.243 4.583 4.340 0.000 0.000 0.314 382 R C -0.769 175.263 176.300 -0.446 0.000 1.069 382 R CA 0.125 56.106 56.100 -0.198 0.000 0.959 382 R CB 0.055 30.290 30.300 -0.108 0.000 0.987 382 R HN 0.665 nan 8.270 nan 0.000 0.446 383 H N 1.878 120.917 119.070 -0.052 0.000 2.985 383 H HA 0.298 4.854 4.556 0.000 0.000 0.360 383 H C -0.188 175.209 175.328 0.116 0.000 1.221 383 H CA -0.904 55.093 56.048 -0.085 0.000 1.121 383 H CB 1.532 31.138 29.762 -0.260 0.000 1.854 383 H HN 0.339 nan 8.280 nan 0.000 0.551 384 I N 1.439 122.096 120.570 0.144 0.000 2.517 384 I HA 0.008 4.178 4.170 0.000 0.000 0.285 384 I C 0.461 176.640 176.117 0.103 0.000 1.106 384 I CA 0.264 61.622 61.300 0.098 0.000 1.402 384 I CB 0.172 38.147 38.000 -0.042 0.000 1.399 384 I HN 0.132 nan 8.210 nan 0.000 0.535 385 c N 7.440 126.058 118.600 0.029 0.000 2.382 385 c HA 0.406 4.976 4.570 0.000 0.000 0.327 385 c C -0.278 173.758 174.090 -0.090 0.000 1.250 385 c CA -0.491 55.661 56.329 -0.295 0.000 1.707 385 c CB 0.883 42.989 42.510 -0.673 0.000 2.272 385 c HN 0.633 nan 8.230 nan 0.000 0.506 386 Y N 5.210 125.247 120.300 -0.438 0.000 2.341 386 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 386 Y C -0.846 174.653 175.900 -0.670 0.000 0.997 386 Y CA -0.693 57.082 58.100 -0.543 0.000 1.149 386 Y CB 0.117 38.330 38.460 -0.412 0.000 1.171 386 Y HN 0.625 nan 8.280 nan 0.000 0.494 387 F N 2.711 121.997 119.950 -1.108 0.000 2.572 387 F HA 0.612 5.139 4.527 0.000 0.000 0.342 387 F C -0.515 174.609 175.800 -1.128 0.000 1.064 387 F CA -0.927 56.347 58.000 -1.210 0.000 1.008 387 F CB 1.487 39.341 39.000 -1.910 0.000 1.303 387 F HN 0.226 nan 8.300 nan 0.000 0.492 388 Q N 0.631 120.159 119.800 -0.453 0.000 2.274 388 Q HA 0.372 4.712 4.340 0.000 0.000 0.268 388 Q C 0.604 176.671 176.000 0.110 0.000 1.015 388 Q CA -0.290 55.382 55.803 -0.218 0.000 0.775 388 Q CB 1.741 30.359 28.738 -0.199 0.000 1.256 388 Q HN 0.633 nan 8.270 nan 0.000 0.442 389 I N -1.258 119.465 120.570 0.256 0.000 3.055 389 I HA -0.221 3.949 4.170 0.000 0.000 0.277 389 I C 0.020 176.320 176.117 0.306 0.000 1.306 389 I CA 1.927 63.501 61.300 0.458 0.000 1.426 389 I CB -0.109 38.125 38.000 0.390 0.000 1.081 389 I HN 0.558 nan 8.210 nan 0.000 0.502 390 D N -0.221 120.284 120.400 0.175 0.000 2.457 390 D HA 0.114 4.754 4.640 0.000 0.000 0.254 390 D C 0.383 176.698 176.300 0.025 0.000 1.097 390 D CA -0.277 53.764 54.000 0.068 0.000 0.870 390 D CB -0.002 40.823 40.800 0.041 0.000 1.253 390 D HN 0.235 nan 8.370 nan 0.000 0.500 391 K N 1.531 121.955 120.400 0.041 0.000 2.276 391 K HA 0.190 4.510 4.320 0.000 0.000 0.285 391 K C 0.991 177.611 176.600 0.034 0.000 1.062 391 K CA -0.383 55.897 56.287 -0.011 0.000 0.918 391 K CB 1.730 34.181 32.500 -0.083 0.000 1.055 391 K HN 0.147 nan 8.250 nan 0.000 0.477 392 K N 1.415 121.804 120.400 -0.018 0.000 2.032 392 K HA -0.109 4.211 4.320 0.000 0.000 0.209 392 K C 0.103 176.716 176.600 0.022 0.000 1.048 392 K CA 1.139 57.428 56.287 0.003 0.000 0.927 392 K CB 0.059 32.538 32.500 -0.035 0.000 0.712 392 K HN 0.430 nan 8.250 nan 0.000 0.441 393 D N 1.170 121.511 120.400 -0.097 0.000 2.210 393 D HA 0.162 4.802 4.640 0.000 0.000 0.249 393 D C 0.028 176.064 176.300 -0.441 0.000 1.062 393 D CA -0.377 53.490 54.000 -0.222 0.000 0.891 393 D CB 1.604 42.302 40.800 -0.171 0.000 1.186 393 D HN 0.393 nan 8.370 nan 0.000 0.432 394 c N 0.291 118.431 118.600 -0.767 0.000 2.380 394 c HA 0.822 5.392 4.570 0.000 0.000 0.393 394 c C 0.234 173.896 174.090 -0.713 0.000 1.284 394 c CA -0.512 55.167 56.329 -1.083 0.000 2.033 394 c CB 1.097 42.274 42.510 -2.222 0.000 2.165 394 c HN 0.469 nan 8.230 nan 0.000 0.540 395 T N 1.174 115.364 114.554 -0.606 0.000 2.841 395 T HA 0.502 4.852 4.350 0.000 0.000 0.285 395 T C -0.872 173.604 174.700 -0.373 0.000 0.991 395 T CA 0.128 62.018 62.100 -0.351 0.000 0.966 395 T CB 0.476 69.284 68.868 -0.101 0.000 0.962 395 T HN 0.464 nan 8.240 nan 0.000 0.438 396 F N 3.423 123.257 119.950 -0.192 0.000 2.495 396 F HA 0.261 4.789 4.527 0.000 0.000 0.365 396 F C 1.691 177.308 175.800 -0.305 0.000 1.090 396 F CA -0.775 57.096 58.000 -0.216 0.000 1.235 396 F CB 0.417 39.289 39.000 -0.214 0.000 1.119 396 F HN 0.567 nan 8.300 nan 0.000 0.562 397 I N -0.717 119.717 120.570 -0.226 0.000 3.968 397 I HA 0.229 4.399 4.170 0.000 0.000 0.328 397 I C 0.091 176.015 176.117 -0.322 0.000 1.290 397 I CA 0.093 61.027 61.300 -0.610 0.000 1.163 397 I CB 0.026 37.457 38.000 -0.948 0.000 1.024 397 I HN 0.487 nan 8.210 nan 0.000 0.413 398 T N 0.286 114.725 114.554 -0.192 0.000 2.909 398 T HA 0.683 5.033 4.350 0.000 0.000 0.299 398 T C -0.690 173.621 174.700 -0.649 0.000 1.073 398 T CA -0.693 61.282 62.100 -0.209 0.000 0.999 398 T CB 2.691 71.529 68.868 -0.051 0.000 1.098 398 T HN 0.490 nan 8.240 nan 0.000 0.477 399 K N 0.374 120.260 120.400 -0.856 0.000 2.548 399 K HA 0.881 5.201 4.320 0.000 0.000 0.282 399 K C -0.242 175.729 176.600 -1.047 0.000 1.006 399 K CA -0.919 54.604 56.287 -1.273 0.000 0.892 399 K CB 1.477 33.602 32.500 -0.625 0.000 1.499 399 K HN 1.556 nan 8.250 nan 0.000 0.433 400 G N -0.143 108.113 108.800 -0.906 0.000 2.355 400 G HA2 0.041 4.001 3.960 0.000 0.000 0.619 400 G HA3 0.041 4.001 3.960 0.000 0.000 0.619 400 G C -0.831 173.574 174.900 -0.825 0.000 1.337 400 G CA -0.425 44.298 45.100 -0.628 0.000 0.993 400 G HN 1.024 nan 8.290 nan 0.000 0.599 401 T N -0.480 113.719 114.554 -0.591 0.000 3.766 401 T HA 0.599 4.949 4.350 0.000 0.000 0.327 401 T C 0.095 174.687 174.700 -0.180 0.000 1.595 401 T CA 0.492 62.102 62.100 -0.817 0.000 1.204 401 T CB -0.832 67.729 68.868 -0.513 0.000 1.245 401 T HN 1.675 nan 8.240 nan 0.000 0.875 402 W N -0.095 121.155 121.300 -0.083 0.000 2.986 402 W HA 0.552 5.213 4.660 0.000 0.000 0.345 402 W C -1.638 174.889 176.519 0.014 0.000 1.191 402 W CA -0.907 56.476 57.345 0.062 0.000 1.170 402 W CB 0.542 30.003 29.460 0.002 0.000 1.438 402 W HN 0.241 nan 8.180 nan 0.000 0.567 403 E N 0.894 121.267 120.200 0.287 0.000 2.256 403 E HA 0.462 4.813 4.350 0.000 0.000 0.267 403 E C -1.047 175.672 176.600 0.198 0.000 0.892 403 E CA -1.240 55.145 56.400 -0.027 0.000 0.775 403 E CB 3.356 33.068 29.700 0.019 0.000 1.207 403 E HN 0.171 nan 8.360 nan 0.000 0.420 404 V N 4.011 123.924 119.914 -0.003 0.000 2.427 404 V HA -0.017 4.103 4.120 0.000 0.000 0.268 404 V C 1.319 177.507 176.094 0.157 0.000 1.046 404 V CA -0.038 62.350 62.300 0.148 0.000 0.970 404 V CB 0.416 32.203 31.823 -0.060 0.000 1.001 404 V HN 0.698 nan 8.190 nan 0.000 0.476 405 I N 3.554 124.250 120.570 0.210 0.000 2.286 405 I HA 0.145 4.315 4.170 0.000 0.000 0.245 405 I C 1.161 177.402 176.117 0.206 0.000 1.104 405 I CA 1.318 62.736 61.300 0.197 0.000 1.397 405 I CB -0.972 37.091 38.000 0.105 0.000 1.072 405 I HN 0.767 nan 8.210 nan 0.000 0.417 406 G N 0.403 109.327 108.800 0.208 0.000 2.596 406 G HA2 0.446 4.406 3.960 0.000 0.000 0.296 406 G HA3 0.446 4.406 3.960 0.000 0.000 0.296 406 G C -1.054 173.957 174.900 0.186 0.000 1.513 406 G CA -0.699 44.520 45.100 0.197 0.000 0.851 406 G HN -0.016 nan 8.290 nan 0.000 0.548 407 I N 1.918 122.545 120.570 0.095 0.000 2.452 407 I HA 0.166 4.336 4.170 0.000 0.000 0.287 407 I C 0.864 176.952 176.117 -0.048 0.000 1.079 407 I CA -0.397 60.862 61.300 -0.067 0.000 1.387 407 I CB 1.328 39.052 38.000 -0.461 0.000 1.404 407 I HN 0.502 nan 8.210 nan 0.000 0.522 408 E N 5.094 125.320 120.200 0.045 0.000 2.251 408 E HA 0.291 4.642 4.350 0.000 0.000 0.194 408 E C 0.282 176.866 176.600 -0.027 0.000 0.964 408 E CA 0.294 56.769 56.400 0.124 0.000 0.868 408 E CB 0.568 30.448 29.700 0.300 0.000 0.828 408 E HN 0.705 nan 8.360 nan 0.000 0.481 409 A N 0.545 123.231 122.820 -0.222 0.000 2.605 409 A HA 0.595 4.915 4.320 0.000 0.000 0.294 409 A C -1.927 175.569 177.584 -0.147 0.000 1.062 409 A CA -0.651 51.189 52.037 -0.327 0.000 0.682 409 A CB 1.256 19.599 19.000 -1.094 0.000 1.278 409 A HN 0.049 nan 8.150 nan 0.000 0.410 410 L N 1.385 122.575 121.223 -0.056 0.000 2.431 410 L HA 0.898 5.239 4.340 0.000 0.000 0.266 410 L C 0.126 177.015 176.870 0.032 0.000 0.978 410 L CA 0.617 55.443 54.840 -0.023 0.000 0.822 410 L CB 2.259 44.336 42.059 0.030 0.000 1.310 410 L HN 1.324 nan 8.230 nan 0.000 0.409 411 T N -0.613 113.961 114.554 0.034 0.000 2.669 411 T HA 0.407 4.757 4.350 0.000 0.000 0.283 411 T C 0.829 175.555 174.700 0.043 0.000 1.019 411 T CA 0.126 62.265 62.100 0.066 0.000 1.039 411 T CB 0.950 69.883 68.868 0.108 0.000 1.374 411 T HN 0.654 nan 8.240 nan 0.000 0.523 412 S N -0.493 115.236 115.700 0.048 0.000 2.406 412 S HA -0.062 4.408 4.470 0.000 0.000 0.228 412 S C 1.227 175.797 174.600 -0.050 0.000 1.020 412 S CA 0.993 59.208 58.200 0.025 0.000 0.965 412 S CB -0.712 62.510 63.200 0.036 0.000 0.798 412 S HN 0.674 nan 8.310 nan 0.000 0.488 413 D N 0.112 120.482 120.400 -0.049 0.000 2.085 413 D HA 0.103 4.743 4.640 0.000 0.000 0.199 413 D C -0.080 175.910 176.300 -0.517 0.000 0.981 413 D CA 1.180 55.055 54.000 -0.208 0.000 0.834 413 D CB 0.138 40.968 40.800 0.050 0.000 0.992 413 D HN 0.416 nan 8.370 nan 0.000 0.457 414 Y N -1.028 119.161 120.300 -0.185 0.000 2.698 414 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 414 Y C -0.367 175.290 175.900 -0.405 0.000 1.119 414 Y CA -1.094 56.793 58.100 -0.355 0.000 1.109 414 Y CB 1.442 39.510 38.460 -0.653 0.000 1.308 414 Y HN -0.232 nan 8.280 nan 0.000 0.499 415 L N 2.075 123.130 121.223 -0.281 0.000 2.372 415 L HA 0.465 4.805 4.340 0.000 0.000 0.273 415 L C -2.042 174.681 176.870 -0.245 0.000 0.989 415 L CA -0.985 53.683 54.840 -0.286 0.000 0.841 415 L CB 0.160 42.009 42.059 -0.350 0.000 1.225 415 L HN 0.609 nan 8.230 nan 0.000 0.414 416 Y N 6.178 126.376 120.300 -0.170 0.000 2.326 416 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 416 Y C 0.067 175.952 175.900 -0.024 0.000 1.023 416 Y CA -0.162 57.831 58.100 -0.177 0.000 1.143 416 Y CB 1.013 39.213 38.460 -0.433 0.000 1.183 416 Y HN 0.601 nan 8.280 nan 0.000 0.485 417 Y N 0.352 120.709 120.300 0.095 0.000 2.705 417 Y HA 0.872 5.422 4.550 0.000 0.000 0.332 417 Y C -1.673 174.314 175.900 0.146 0.000 1.157 417 Y CA -2.154 56.001 58.100 0.092 0.000 1.091 417 Y CB 1.382 39.875 38.460 0.056 0.000 1.301 417 Y HN 0.344 nan 8.280 nan 0.000 0.488 418 I N 2.425 123.205 120.570 0.350 0.000 2.499 418 I HA 0.558 4.728 4.170 0.000 0.000 0.288 418 I C -0.902 175.423 176.117 0.347 0.000 1.048 418 I CA -0.519 60.917 61.300 0.227 0.000 1.062 418 I CB 2.194 40.275 38.000 0.135 0.000 1.238 418 I HN 0.892 nan 8.210 nan 0.000 0.426 419 S N 3.087 118.960 115.700 0.288 0.000 2.685 419 S HA 0.496 4.966 4.470 0.000 0.000 0.282 419 S C -0.653 174.007 174.600 0.101 0.000 1.159 419 S CA -0.876 57.471 58.200 0.244 0.000 0.833 419 S CB 1.795 65.184 63.200 0.316 0.000 1.151 419 S HN 0.637 nan 8.310 nan 0.000 0.485 420 N N -0.638 118.118 118.700 0.093 0.000 2.538 420 N HA 0.215 4.955 4.740 0.000 0.000 0.291 420 N C 0.282 175.769 175.510 -0.039 0.000 1.323 420 N CA -0.571 52.490 53.050 0.019 0.000 0.934 420 N CB 0.542 39.030 38.487 0.001 0.000 1.255 420 N HN 0.777 nan 8.380 nan 0.000 0.509 421 E N -0.095 119.924 120.200 -0.303 0.000 2.033 421 E HA -0.131 4.220 4.350 0.000 0.000 0.189 421 E C -0.359 176.092 176.600 -0.248 0.000 0.979 421 E CA 0.117 56.090 56.400 -0.713 0.000 0.802 421 E CB -0.027 28.697 29.700 -1.627 0.000 0.763 421 E HN 0.421 nan 8.360 nan 0.000 0.449 422 Y N 1.830 122.052 120.300 -0.131 0.000 2.969 422 Y HA -0.221 4.329 4.550 0.000 0.000 0.339 422 Y C 0.623 176.493 175.900 -0.051 0.000 1.272 422 Y CA 1.035 59.109 58.100 -0.042 0.000 1.577 422 Y CB 0.219 38.675 38.460 -0.006 0.000 1.234 422 Y HN 0.109 nan 8.280 nan 0.000 0.590 423 K N 3.082 123.127 120.400 -0.591 0.000 3.445 423 K HA -0.248 4.072 4.320 0.000 0.000 0.316 423 K C 0.832 177.354 176.600 -0.130 0.000 1.278 423 K CA 1.540 57.591 56.287 -0.392 0.000 0.976 423 K CB -1.677 30.611 32.500 -0.353 0.000 1.238 423 K HN 1.446 nan 8.250 nan 0.000 0.430 424 G N 0.144 108.883 108.800 -0.101 0.000 2.179 424 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 424 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 424 G C -0.001 174.896 174.900 -0.005 0.000 1.010 424 G CA 0.767 45.860 45.100 -0.012 0.000 0.736 424 G HN 0.469 nan 8.290 nan 0.000 0.513 425 M N -1.062 118.459 119.600 -0.132 0.000 2.101 425 M HA 0.507 4.987 4.480 0.000 0.000 0.340 425 M C -1.390 174.651 176.300 -0.432 0.000 1.057 425 M CA -2.344 52.669 55.300 -0.478 0.000 0.984 425 M CB 2.076 34.375 32.600 -0.502 0.000 1.560 425 M HN -0.093 nan 8.290 nan 0.000 0.435 426 P HA -0.053 nan 4.420 nan 0.000 0.225 426 P C 1.064 178.216 177.300 -0.247 0.000 1.148 426 P CA 1.356 64.288 63.100 -0.280 0.000 0.779 426 P CB 0.006 31.580 31.700 -0.209 0.000 0.780 427 G N -0.483 108.109 108.800 -0.347 0.000 3.181 427 G HA2 0.298 4.258 3.960 0.000 0.000 0.219 427 G HA3 0.298 4.258 3.960 0.000 0.000 0.219 427 G C 0.657 175.549 174.900 -0.012 0.000 1.182 427 G CA 0.085 45.108 45.100 -0.128 0.000 0.791 427 G HN 0.440 nan 8.290 nan 0.000 0.537 428 G N -0.341 108.394 108.800 -0.109 0.000 2.537 428 G HA2 0.689 4.650 3.960 0.000 0.000 0.323 428 G HA3 0.689 4.650 3.960 0.000 0.000 0.323 428 G C -0.963 173.787 174.900 -0.250 0.000 1.207 428 G CA -0.811 44.242 45.100 -0.080 0.000 0.976 428 G HN 0.093 nan 8.290 nan 0.000 0.487 429 R N 0.729 121.047 120.500 -0.303 0.000 2.548 429 R HA 0.429 4.769 4.340 0.000 0.000 0.280 429 R C -1.411 174.840 176.300 -0.082 0.000 1.061 429 R CA -0.820 55.097 56.100 -0.305 0.000 0.915 429 R CB 2.146 32.035 30.300 -0.685 0.000 1.210 429 R HN 0.610 nan 8.270 nan 0.000 0.442 430 N N 1.412 120.094 118.700 -0.030 0.000 2.284 430 N HA 0.336 5.076 4.740 0.000 0.000 0.289 430 N C -1.291 174.107 175.510 -0.187 0.000 1.179 430 N CA -0.826 52.131 53.050 -0.155 0.000 0.774 430 N CB 2.753 41.035 38.487 -0.343 0.000 1.548 430 N HN 0.271 nan 8.380 nan 0.000 0.473 431 L N 2.432 123.416 121.223 -0.399 0.000 2.260 431 L HA 0.423 4.763 4.340 0.000 0.000 0.289 431 L C -1.335 175.240 176.870 -0.491 0.000 1.057 431 L CA 0.050 54.693 54.840 -0.330 0.000 0.811 431 L CB -0.386 41.467 42.059 -0.344 0.000 1.184 431 L HN 0.404 nan 8.230 nan 0.000 0.429 432 Y N 3.976 123.943 120.300 -0.556 0.000 2.587 432 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 432 Y C -0.266 175.264 175.900 -0.617 0.000 1.065 432 Y CA -0.661 57.043 58.100 -0.660 0.000 1.126 432 Y CB 1.701 39.564 38.460 -0.995 0.000 1.279 432 Y HN 0.551 nan 8.280 nan 0.000 0.489 433 K N 2.068 122.313 120.400 -0.258 0.000 2.501 433 K HA 0.681 5.001 4.320 0.000 0.000 0.252 433 K C -2.038 174.533 176.600 -0.049 0.000 0.934 433 K CA -0.704 55.401 56.287 -0.303 0.000 0.797 433 K CB 2.481 34.610 32.500 -0.618 0.000 1.270 433 K HN 0.758 nan 8.250 nan 0.000 0.431 434 I N 2.311 122.925 120.570 0.074 0.000 2.474 434 I HA 0.195 4.365 4.170 0.000 0.000 0.294 434 I C -0.713 175.494 176.117 0.150 0.000 1.005 434 I CA -0.808 60.598 61.300 0.177 0.000 1.113 434 I CB 2.034 40.161 38.000 0.212 0.000 1.289 434 I HN 0.898 nan 8.210 nan 0.000 0.436 435 Q N 5.293 125.152 119.800 0.098 0.000 2.286 435 Q HA 0.101 4.441 4.340 0.000 0.000 0.267 435 Q C -0.030 175.864 176.000 -0.176 0.000 1.028 435 Q CA -0.424 55.216 55.803 -0.273 0.000 0.901 435 Q CB 1.239 29.846 28.738 -0.217 0.000 1.183 435 Q HN 0.768 nan 8.270 nan 0.000 0.392 436 L N 3.109 124.161 121.223 -0.286 0.000 2.456 436 L HA -0.115 4.225 4.340 0.000 0.000 0.224 436 L C 1.895 178.622 176.870 -0.238 0.000 1.148 436 L CA 1.491 56.237 54.840 -0.157 0.000 0.825 436 L CB -0.316 41.637 42.059 -0.176 0.000 0.937 436 L HN 0.753 nan 8.230 nan 0.000 0.450 437 S N -3.467 112.066 115.700 -0.279 0.000 2.524 437 S HA 0.152 4.623 4.470 0.000 0.000 0.215 437 S C 0.470 174.886 174.600 -0.307 0.000 0.986 437 S CA -0.247 57.788 58.200 -0.276 0.000 0.911 437 S CB 0.308 63.385 63.200 -0.204 0.000 0.805 437 S HN 0.305 nan 8.310 nan 0.000 0.501 438 D N 0.176 120.401 120.400 -0.291 0.000 2.351 438 D HA 0.199 4.839 4.640 0.000 0.000 0.235 438 D C -0.586 175.666 176.300 -0.080 0.000 1.331 438 D CA -0.477 53.395 54.000 -0.213 0.000 0.959 438 D CB 0.098 40.828 40.800 -0.115 0.000 1.432 438 D HN -0.017 nan 8.370 nan 0.000 0.544 439 Y N 1.073 121.349 120.300 -0.040 0.000 2.736 439 Y HA -0.058 4.492 4.550 0.000 0.000 0.298 439 Y C 2.391 178.297 175.900 0.009 0.000 1.156 439 Y CA 0.736 58.826 58.100 -0.016 0.000 1.384 439 Y CB -0.595 37.857 38.460 -0.013 0.000 0.976 439 Y HN 0.308 nan 8.280 nan 0.000 0.556 440 T N -0.655 113.976 114.554 0.128 0.000 3.067 440 T HA 0.023 4.373 4.350 0.000 0.000 0.257 440 T C 0.807 175.557 174.700 0.083 0.000 1.105 440 T CA 0.288 62.443 62.100 0.091 0.000 1.104 440 T CB -0.087 68.809 68.868 0.048 0.000 0.925 440 T HN 0.132 nan 8.240 nan 0.000 0.498 441 K N 2.162 122.610 120.400 0.080 0.000 2.229 441 K HA 0.394 4.714 4.320 0.000 0.000 0.247 441 K C -0.942 175.731 176.600 0.123 0.000 1.117 441 K CA -0.230 56.106 56.287 0.083 0.000 1.036 441 K CB 1.158 33.693 32.500 0.059 0.000 1.654 441 K HN 0.094 nan 8.250 nan 0.000 0.405 442 V N 1.539 121.528 119.914 0.125 0.000 2.513 442 V HA 0.491 4.611 4.120 0.000 0.000 0.299 442 V C -0.861 175.297 176.094 0.106 0.000 1.035 442 V CA -0.032 62.355 62.300 0.145 0.000 0.889 442 V CB 1.986 33.924 31.823 0.191 0.000 0.988 442 V HN 0.497 nan 8.190 nan 0.000 0.440 443 T N 5.848 120.434 114.554 0.054 0.000 2.881 443 T HA 0.312 4.662 4.350 0.000 0.000 0.290 443 T C -0.749 173.864 174.700 -0.145 0.000 1.000 443 T CA -0.274 61.809 62.100 -0.029 0.000 0.978 443 T CB 1.112 69.936 68.868 -0.072 0.000 0.997 443 T HN 0.977 nan 8.240 nan 0.000 0.443 444 C N 4.854 123.993 119.300 -0.269 0.000 2.514 444 C HA 0.473 4.934 4.460 0.000 0.000 0.392 444 C C 1.511 176.202 174.990 -0.497 0.000 1.294 444 C CA -0.502 58.101 59.018 -0.692 0.000 1.957 444 C CB -1.553 25.640 27.740 -0.912 0.000 2.541 444 C HN 0.962 nan 8.230 nan 0.000 0.569 445 L N 4.791 125.697 121.223 -0.528 0.000 2.616 445 L HA 0.141 4.481 4.340 0.000 0.000 0.229 445 L C 1.949 178.517 176.870 -0.503 0.000 1.110 445 L CA 0.521 55.122 54.840 -0.398 0.000 0.884 445 L CB -0.280 41.595 42.059 -0.307 0.000 1.115 445 L HN 0.877 nan 8.230 nan 0.000 0.481 446 S N -2.670 112.611 115.700 -0.697 0.000 2.619 446 S HA -0.024 4.446 4.470 0.000 0.000 0.238 446 S C 1.890 176.079 174.600 -0.685 0.000 1.068 446 S CA 0.087 57.737 58.200 -0.917 0.000 0.926 446 S CB -0.297 61.892 63.200 -1.685 0.000 0.864 446 S HN 0.303 nan 8.310 nan 0.000 0.493 447 C N 2.370 121.241 119.300 -0.714 0.000 2.353 447 C HA -0.113 4.347 4.460 0.000 0.000 0.272 447 C C 2.551 177.222 174.990 -0.531 0.000 1.165 447 C CA 1.718 60.231 59.018 -0.843 0.000 1.786 447 C CB -1.202 25.872 27.740 -1.111 0.000 2.071 447 C HN 0.582 nan 8.230 nan 0.000 0.451 448 E N -0.026 119.969 120.200 -0.341 0.000 2.479 448 E HA 0.161 4.511 4.350 0.000 0.000 0.193 448 E C 1.931 178.472 176.600 -0.097 0.000 1.049 448 E CA -0.012 56.291 56.400 -0.162 0.000 0.870 448 E CB -0.297 29.337 29.700 -0.110 0.000 0.944 448 E HN 0.582 nan 8.360 nan 0.000 0.492 449 L N 0.246 121.405 121.223 -0.106 0.000 2.042 449 L HA -0.120 4.221 4.340 0.000 0.000 0.210 449 L C 0.983 177.855 176.870 0.003 0.000 1.076 449 L CA 1.020 55.841 54.840 -0.032 0.000 0.749 449 L CB -0.002 42.060 42.059 0.005 0.000 0.893 449 L HN 0.118 nan 8.230 nan 0.000 0.432 450 N N -1.633 117.079 118.700 0.019 0.000 2.884 450 N HA 0.069 4.809 4.740 0.000 0.000 0.211 450 N C -2.132 173.386 175.510 0.015 0.000 1.442 450 N CA -0.675 52.382 53.050 0.011 0.000 0.757 450 N CB 0.797 39.287 38.487 0.005 0.000 1.461 450 N HN -0.162 nan 8.380 nan 0.000 0.557 451 P HA -0.158 nan 4.420 nan 0.000 0.217 451 P C 0.982 178.311 177.300 0.048 0.000 1.148 451 P CA 1.143 64.272 63.100 0.048 0.000 0.828 451 P CB 0.712 32.463 31.700 0.085 0.000 0.783 452 E N -0.194 120.021 120.200 0.025 0.000 2.028 452 E HA -0.151 4.199 4.350 0.000 0.000 0.191 452 E C 2.317 178.910 176.600 -0.011 0.000 0.988 452 E CA 0.961 57.368 56.400 0.012 0.000 0.799 452 E CB -0.355 29.346 29.700 0.001 0.000 0.755 452 E HN 0.275 nan 8.360 nan 0.000 0.447 453 R N -0.405 120.074 120.500 -0.035 0.000 2.100 453 R HA 0.039 4.379 4.340 0.000 0.000 0.220 453 R C 0.167 176.407 176.300 -0.099 0.000 1.091 453 R CA 0.602 56.657 56.100 -0.077 0.000 0.986 453 R CB 0.298 30.541 30.300 -0.094 0.000 0.888 453 R HN 0.042 nan 8.270 nan 0.000 0.444 454 c N 1.280 119.830 118.600 -0.084 0.000 2.293 454 c HA 0.412 4.982 4.570 0.000 0.000 0.323 454 c C 0.201 174.258 174.090 -0.055 0.000 1.240 454 c CA -0.677 55.554 56.329 -0.163 0.000 1.497 454 c CB 1.269 43.621 42.510 -0.263 0.000 2.171 454 c HN 0.535 nan 8.230 nan 0.000 0.465 455 Q N 0.528 120.298 119.800 -0.050 0.000 2.113 455 Q HA 0.166 4.506 4.340 0.000 0.000 0.225 455 Q C -0.935 175.114 176.000 0.081 0.000 0.786 455 Q CA 0.106 55.944 55.803 0.058 0.000 0.989 455 Q CB 1.376 30.171 28.738 0.094 0.000 1.174 455 Q HN 0.795 nan 8.270 nan 0.000 0.470 456 Y N 0.423 120.624 120.300 -0.164 0.000 2.349 456 Y HA 0.377 4.927 4.550 0.000 0.000 0.324 456 Y C -1.483 174.265 175.900 -0.253 0.000 1.005 456 Y CA -1.076 56.948 58.100 -0.126 0.000 1.240 456 Y CB 0.780 39.175 38.460 -0.109 0.000 1.117 456 Y HN -0.092 nan 8.280 nan 0.000 0.463 457 Y N 1.917 122.172 120.300 -0.075 0.000 2.528 457 Y HA 0.690 5.240 4.550 0.000 0.000 0.335 457 Y C 0.294 176.178 175.900 -0.027 0.000 1.093 457 Y CA -0.481 57.587 58.100 -0.052 0.000 1.134 457 Y CB 2.373 40.759 38.460 -0.124 0.000 1.253 457 Y HN 0.455 nan 8.280 nan 0.000 0.478 458 S N 0.372 116.192 115.700 0.200 0.000 2.667 458 S HA 0.836 5.306 4.470 0.000 0.000 0.292 458 S C -1.819 172.866 174.600 0.141 0.000 1.126 458 S CA -0.612 57.682 58.200 0.156 0.000 0.881 458 S CB 1.689 64.982 63.200 0.154 0.000 1.132 458 S HN 0.496 nan 8.310 nan 0.000 0.492 459 V N 1.287 121.276 119.914 0.125 0.000 3.120 459 V HA 0.863 4.983 4.120 0.000 0.000 0.303 459 V C -1.411 174.740 176.094 0.096 0.000 1.238 459 V CA -0.251 62.079 62.300 0.050 0.000 1.008 459 V CB 2.322 34.106 31.823 -0.065 0.000 1.064 459 V HN 0.810 nan 8.190 nan 0.000 0.434 460 S N 4.574 120.294 115.700 0.033 0.000 2.721 460 S HA 0.658 5.129 4.470 0.000 0.000 0.264 460 S C -1.185 173.494 174.600 0.133 0.000 1.161 460 S CA -0.389 57.937 58.200 0.210 0.000 1.113 460 S CB 0.292 63.698 63.200 0.343 0.000 1.079 460 S HN 0.516 nan 8.310 nan 0.000 0.479 461 F N 2.771 122.756 119.950 0.059 0.000 2.370 461 F HA 0.494 5.021 4.527 0.000 0.000 0.324 461 F C 1.468 176.862 175.800 -0.677 0.000 1.116 461 F CA -0.313 57.556 58.000 -0.218 0.000 1.123 461 F CB 1.058 39.914 39.000 -0.240 0.000 1.238 461 F HN 0.585 nan 8.300 nan 0.000 0.536 462 S N 1.134 116.257 115.700 -0.963 0.000 2.655 462 S HA 0.245 4.715 4.470 0.000 0.000 0.265 462 S C 1.138 175.528 174.600 -0.350 0.000 1.240 462 S CA -0.883 56.547 58.200 -1.282 0.000 0.986 462 S CB 0.913 63.337 63.200 -1.294 0.000 0.985 462 S HN 0.507 nan 8.310 nan 0.000 0.562 463 K N 1.065 121.398 120.400 -0.111 0.000 2.030 463 K HA -0.160 4.160 4.320 0.000 0.000 0.222 463 K C 1.143 177.743 176.600 -0.000 0.000 1.056 463 K CA 1.805 58.108 56.287 0.026 0.000 0.957 463 K CB -0.661 31.900 32.500 0.102 0.000 0.727 463 K HN 0.699 nan 8.250 nan 0.000 0.452 464 E N -0.488 119.690 120.200 -0.037 0.000 2.394 464 E HA 0.231 4.581 4.350 0.000 0.000 0.191 464 E C 0.127 176.681 176.600 -0.076 0.000 1.044 464 E CA 0.220 56.601 56.400 -0.031 0.000 0.939 464 E CB 0.180 29.869 29.700 -0.018 0.000 1.089 464 E HN 0.301 nan 8.360 nan 0.000 0.456 465 A N 1.396 124.150 122.820 -0.109 0.000 2.783 465 A HA -0.333 3.987 4.320 0.000 0.000 0.292 465 A C 1.524 179.050 177.584 -0.097 0.000 1.495 465 A CA 1.637 53.618 52.037 -0.093 0.000 0.787 465 A CB -2.066 16.787 19.000 -0.245 0.000 1.017 465 A HN 0.323 nan 8.150 nan 0.000 0.516 466 K N -1.537 118.739 120.400 -0.207 0.000 2.076 466 K HA 0.092 4.412 4.320 0.000 0.000 0.204 466 K C 0.351 176.659 176.600 -0.487 0.000 1.051 466 K CA 1.458 57.512 56.287 -0.387 0.000 0.949 466 K CB 0.020 32.180 32.500 -0.566 0.000 0.726 466 K HN 0.672 nan 8.250 nan 0.000 0.443 467 Y N -1.086 119.117 120.300 -0.163 0.000 2.602 467 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 467 Y C -0.902 174.921 175.900 -0.128 0.000 1.029 467 Y CA -1.284 56.746 58.100 -0.116 0.000 1.080 467 Y CB 1.622 40.047 38.460 -0.058 0.000 1.284 467 Y HN 0.007 nan 8.280 nan 0.000 0.485 468 Y N -1.276 119.004 120.300 -0.033 0.000 2.552 468 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 468 Y C -1.310 174.585 175.900 -0.007 0.000 1.094 468 Y CA -1.543 56.367 58.100 -0.317 0.000 1.028 468 Y CB 1.460 39.219 38.460 -1.168 0.000 1.321 468 Y HN 0.582 nan 8.280 nan 0.000 0.456 469 Q N 3.954 123.846 119.800 0.153 0.000 2.325 469 Q HA 0.519 4.859 4.340 0.000 0.000 0.262 469 Q C -1.770 174.301 176.000 0.119 0.000 0.968 469 Q CA -0.642 55.242 55.803 0.134 0.000 0.877 469 Q CB 1.282 30.089 28.738 0.115 0.000 1.253 469 Q HN 0.981 nan 8.270 nan 0.000 0.448 470 L N 4.432 125.746 121.223 0.151 0.000 2.312 470 L HA 0.474 4.815 4.340 0.000 0.000 0.281 470 L C -0.155 176.804 176.870 0.148 0.000 1.070 470 L CA -0.373 54.557 54.840 0.149 0.000 0.805 470 L CB 1.021 43.140 42.059 0.100 0.000 1.174 470 L HN 0.597 nan 8.230 nan 0.000 0.434 471 R N 2.732 123.303 120.500 0.118 0.000 2.371 471 R HA 0.306 4.646 4.340 0.000 0.000 0.312 471 R C -1.034 175.130 176.300 -0.227 0.000 0.980 471 R CA -0.512 55.505 56.100 -0.137 0.000 0.867 471 R CB 1.548 31.837 30.300 -0.018 0.000 1.163 471 R HN 0.575 nan 8.270 nan 0.000 0.492 472 c N 2.725 121.051 118.600 -0.457 0.000 2.369 472 c HA 0.392 4.962 4.570 0.000 0.000 0.358 472 c C 1.389 175.236 174.090 -0.405 0.000 1.274 472 c CA -0.285 55.667 56.329 -0.629 0.000 1.935 472 c CB 0.246 42.307 42.510 -0.749 0.000 2.431 472 c HN 0.972 nan 8.230 nan 0.000 0.545 473 S N 3.664 119.211 115.700 -0.255 0.000 2.650 473 S HA 0.623 5.093 4.470 0.000 0.000 0.240 473 S C 0.381 174.916 174.600 -0.109 0.000 1.007 473 S CA 0.213 58.320 58.200 -0.155 0.000 0.984 473 S CB 0.040 63.166 63.200 -0.123 0.000 0.910 473 S HN 1.936 nan 8.310 nan 0.000 0.509 474 G N 1.924 110.650 108.800 -0.123 0.000 2.336 474 G HA2 0.338 4.298 3.960 0.000 0.000 0.300 474 G HA3 0.338 4.298 3.960 0.000 0.000 0.300 474 G C -2.974 171.891 174.900 -0.058 0.000 1.375 474 G CA -0.455 44.614 45.100 -0.052 0.000 0.885 474 G HN -0.131 nan 8.290 nan 0.000 0.599 475 P HA 0.101 nan 4.420 nan 0.000 0.226 475 P C 1.250 178.535 177.300 -0.024 0.000 1.153 475 P CA 1.522 64.635 63.100 0.021 0.000 0.777 475 P CB 0.287 32.004 31.700 0.029 0.000 0.794 476 G N 0.114 108.831 108.800 -0.139 0.000 2.532 476 G HA2 0.443 4.403 3.960 0.000 0.000 0.291 476 G HA3 0.443 4.403 3.960 0.000 0.000 0.291 476 G C -0.309 174.312 174.900 -0.464 0.000 1.349 476 G CA -0.813 44.104 45.100 -0.304 0.000 1.038 476 G HN 0.024 nan 8.290 nan 0.000 0.518 477 L N 1.130 122.018 121.223 -0.559 0.000 2.506 477 L HA 0.114 4.454 4.340 0.000 0.000 0.281 477 L C -1.811 174.911 176.870 -0.247 0.000 1.228 477 L CA -1.108 53.444 54.840 -0.479 0.000 0.850 477 L CB 0.431 42.284 42.059 -0.343 0.000 1.110 477 L HN 0.245 nan 8.230 nan 0.000 0.496 478 P HA 0.016 nan 4.420 nan 0.000 0.265 478 P C -0.938 176.247 177.300 -0.191 0.000 1.187 478 P CA 0.032 63.027 63.100 -0.174 0.000 0.766 478 P CB 0.533 32.203 31.700 -0.049 0.000 0.820 479 L N 4.649 125.673 121.223 -0.332 0.000 2.439 479 L HA 0.466 4.806 4.340 0.000 0.000 0.270 479 L C -1.826 174.836 176.870 -0.346 0.000 0.972 479 L CA -0.633 54.072 54.840 -0.225 0.000 0.836 479 L CB 1.002 42.962 42.059 -0.165 0.000 1.255 479 L HN 0.235 nan 8.230 nan 0.000 0.404 480 Y N 3.133 123.376 120.300 -0.094 0.000 2.328 480 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 480 Y C 0.470 176.247 175.900 -0.205 0.000 0.966 480 Y CA -0.369 57.650 58.100 -0.135 0.000 1.136 480 Y CB 1.984 40.325 38.460 -0.197 0.000 1.170 480 Y HN 0.683 nan 8.280 nan 0.000 0.470 481 T N 1.368 115.913 114.554 -0.016 0.000 2.906 481 T HA 0.720 5.070 4.350 0.000 0.000 0.295 481 T C -1.098 173.490 174.700 -0.187 0.000 1.075 481 T CA -0.963 61.060 62.100 -0.128 0.000 1.005 481 T CB 1.748 70.575 68.868 -0.069 0.000 1.136 481 T HN 0.501 nan 8.240 nan 0.000 0.498 482 L N 1.309 122.272 121.223 -0.433 0.000 2.334 482 L HA 0.690 5.030 4.340 0.000 0.000 0.273 482 L C -0.967 175.438 176.870 -0.776 0.000 1.013 482 L CA -0.895 53.718 54.840 -0.378 0.000 0.816 482 L CB 1.684 43.599 42.059 -0.240 0.000 1.278 482 L HN 0.882 nan 8.230 nan 0.000 0.431 483 H N -0.277 118.550 119.070 -0.404 0.000 2.980 483 H HA 0.409 4.966 4.556 0.000 0.000 0.367 483 H C -0.795 174.312 175.328 -0.368 0.000 1.206 483 H CA -0.804 54.915 56.048 -0.548 0.000 1.126 483 H CB 1.940 31.020 29.762 -1.138 0.000 1.838 483 H HN 0.425 nan 8.280 nan 0.000 0.552 484 S N 0.129 115.794 115.700 -0.058 0.000 2.449 484 S HA 0.289 4.759 4.470 0.000 0.000 0.310 484 S C 0.324 174.943 174.600 0.032 0.000 1.096 484 S CA -0.690 57.504 58.200 -0.011 0.000 1.095 484 S CB 1.650 64.860 63.200 0.016 0.000 1.007 484 S HN 0.559 nan 8.310 nan 0.000 0.474 485 S N 2.399 118.136 115.700 0.062 0.000 2.423 485 S HA -0.105 4.365 4.470 0.000 0.000 0.231 485 S C 1.911 176.550 174.600 0.065 0.000 1.014 485 S CA 0.907 59.209 58.200 0.171 0.000 0.965 485 S CB -0.448 62.828 63.200 0.126 0.000 0.785 485 S HN 0.705 nan 8.310 nan 0.000 0.495 486 V N 2.325 122.233 119.914 -0.011 0.000 2.278 486 V HA -0.242 3.878 4.120 0.000 0.000 0.251 486 V C 0.623 176.730 176.094 0.022 0.000 1.062 486 V CA 2.193 64.493 62.300 0.001 0.000 1.038 486 V CB -0.369 31.438 31.823 -0.026 0.000 0.646 486 V HN 0.560 nan 8.190 nan 0.000 0.447 487 N N -1.066 117.649 118.700 0.023 0.000 2.307 487 N HA 0.196 4.936 4.740 0.000 0.000 0.248 487 N C -0.631 174.900 175.510 0.034 0.000 1.322 487 N CA 0.214 53.279 53.050 0.024 0.000 0.861 487 N CB 0.643 39.142 38.487 0.020 0.000 1.303 487 N HN 0.305 nan 8.380 nan 0.000 0.498 488 D N 1.171 121.613 120.400 0.070 0.000 2.701 488 D HA -0.194 4.446 4.640 0.000 0.000 0.235 488 D C -0.468 175.877 176.300 0.076 0.000 1.155 488 D CA 1.192 55.259 54.000 0.112 0.000 0.649 488 D CB -0.641 40.204 40.800 0.075 0.000 1.050 488 D HN 0.457 nan 8.370 nan 0.000 0.425 489 K N -0.048 120.380 120.400 0.046 0.000 2.218 489 K HA 0.414 4.734 4.320 0.000 0.000 0.276 489 K C 1.123 177.719 176.600 -0.007 0.000 1.022 489 K CA -0.157 56.142 56.287 0.020 0.000 0.946 489 K CB 1.080 33.584 32.500 0.006 0.000 1.000 489 K HN 0.120 nan 8.250 nan 0.000 0.468 490 G N 3.578 112.354 108.800 -0.039 0.000 2.639 490 G HA2 0.148 4.108 3.960 0.000 0.000 0.312 490 G HA3 0.148 4.108 3.960 0.000 0.000 0.312 490 G C 1.001 175.760 174.900 -0.234 0.000 0.911 490 G CA -0.393 44.580 45.100 -0.212 0.000 1.410 490 G HN 0.554 nan 8.290 nan 0.000 0.469 491 L N 1.291 122.353 121.223 -0.270 0.000 1.941 491 L HA -0.010 4.331 4.340 0.000 0.000 0.224 491 L C 1.749 178.518 176.870 -0.168 0.000 1.081 491 L CA 1.501 56.241 54.840 -0.168 0.000 0.784 491 L CB -0.405 41.567 42.059 -0.144 0.000 0.894 491 L HN 0.672 nan 8.230 nan 0.000 0.436 492 R N -1.874 118.490 120.500 -0.227 0.000 2.692 492 R HA 0.511 4.851 4.340 0.000 0.000 0.269 492 R C -1.445 174.717 176.300 -0.230 0.000 1.030 492 R CA -0.934 55.055 56.100 -0.186 0.000 0.882 492 R CB 1.457 31.678 30.300 -0.131 0.000 1.250 492 R HN -0.192 nan 8.270 nan 0.000 0.465 493 V N 3.133 122.938 119.914 -0.182 0.000 2.555 493 V HA 0.100 4.220 4.120 0.000 0.000 0.286 493 V C 1.380 177.325 176.094 -0.247 0.000 1.044 493 V CA -0.207 61.983 62.300 -0.183 0.000 1.026 493 V CB 0.927 32.679 31.823 -0.118 0.000 0.981 493 V HN 0.671 nan 8.190 nan 0.000 0.480 494 L N 2.156 123.171 121.223 -0.346 0.000 2.200 494 L HA 0.309 4.649 4.340 0.000 0.000 0.200 494 L C 0.756 177.379 176.870 -0.412 0.000 1.072 494 L CA 0.681 55.138 54.840 -0.639 0.000 0.787 494 L CB 0.193 41.511 42.059 -1.236 0.000 0.957 494 L HN 0.727 nan 8.230 nan 0.000 0.459 495 E N 0.012 120.104 120.200 -0.180 0.000 2.313 495 E HA 0.093 4.443 4.350 0.000 0.000 0.280 495 E C -1.105 175.538 176.600 0.073 0.000 0.898 495 E CA -0.373 56.033 56.400 0.011 0.000 0.803 495 E CB 1.147 30.912 29.700 0.110 0.000 1.286 495 E HN 0.218 nan 8.360 nan 0.000 0.401 496 D N 2.883 123.299 120.400 0.026 0.000 2.398 496 D HA 0.143 4.783 4.640 0.000 0.000 0.210 496 D C -0.208 176.097 176.300 0.008 0.000 1.094 496 D CA -0.247 53.755 54.000 0.003 0.000 0.839 496 D CB 0.055 40.840 40.800 -0.025 0.000 0.963 496 D HN 0.425 nan 8.370 nan 0.000 0.506 497 N N 0.170 118.897 118.700 0.044 0.000 2.754 497 N HA -0.206 4.534 4.740 0.000 0.000 0.248 497 N C 0.871 176.389 175.510 0.013 0.000 1.093 497 N CA 0.882 53.957 53.050 0.042 0.000 0.699 497 N CB -1.336 37.169 38.487 0.030 0.000 1.016 497 N HN 0.478 nan 8.380 nan 0.000 0.552 498 S N -1.163 114.545 115.700 0.013 0.000 2.382 498 S HA -0.040 4.430 4.470 0.000 0.000 0.228 498 S C 2.104 176.716 174.600 0.019 0.000 1.027 498 S CA 0.977 59.180 58.200 0.005 0.000 0.991 498 S CB -0.127 63.076 63.200 0.005 0.000 0.823 498 S HN 0.524 nan 8.310 nan 0.000 0.469 499 A N 2.372 125.214 122.820 0.037 0.000 1.851 499 A HA 0.004 4.324 4.320 0.000 0.000 0.216 499 A C 2.259 179.882 177.584 0.064 0.000 1.195 499 A CA 1.746 53.815 52.037 0.052 0.000 0.622 499 A CB -1.115 17.923 19.000 0.063 0.000 0.831 499 A HN 0.511 nan 8.150 nan 0.000 0.444 500 L N 0.397 121.664 121.223 0.072 0.000 2.083 500 L HA -0.174 4.166 4.340 0.000 0.000 0.209 500 L C 1.981 178.872 176.870 0.034 0.000 1.083 500 L CA 2.838 57.731 54.840 0.088 0.000 0.752 500 L CB -0.751 41.369 42.059 0.101 0.000 0.899 500 L HN 0.560 nan 8.230 nan 0.000 0.433 501 D N -0.748 119.650 120.400 -0.004 0.000 2.106 501 D HA -0.241 4.399 4.640 0.000 0.000 0.191 501 D C 1.970 178.259 176.300 -0.018 0.000 0.997 501 D CA 1.496 55.472 54.000 -0.039 0.000 0.834 501 D CB 0.062 40.831 40.800 -0.050 0.000 0.956 501 D HN 0.135 nan 8.370 nan 0.000 0.448 502 K N -0.031 120.373 120.400 0.006 0.000 2.103 502 K HA -0.131 4.189 4.320 0.000 0.000 0.207 502 K C 2.316 178.935 176.600 0.032 0.000 1.048 502 K CA 1.009 57.307 56.287 0.018 0.000 0.930 502 K CB -0.621 31.896 32.500 0.028 0.000 0.716 502 K HN 0.423 nan 8.250 nan 0.000 0.444 503 M N 0.417 120.051 119.600 0.056 0.000 2.067 503 M HA -0.122 4.358 4.480 0.000 0.000 0.260 503 M C 2.298 178.595 176.300 -0.005 0.000 1.069 503 M CA 1.516 56.873 55.300 0.095 0.000 1.117 503 M CB -0.515 32.216 32.600 0.219 0.000 1.334 503 M HN 0.008 nan 8.290 nan 0.000 0.407 504 L N 0.326 121.495 121.223 -0.091 0.000 2.042 504 L HA -0.255 4.085 4.340 0.000 0.000 0.210 504 L C 2.630 179.455 176.870 -0.075 0.000 1.076 504 L CA 1.618 56.361 54.840 -0.161 0.000 0.749 504 L CB -1.085 40.895 42.059 -0.131 0.000 0.893 504 L HN 0.490 nan 8.230 nan 0.000 0.432 505 Q N -0.619 119.159 119.800 -0.037 0.000 2.508 505 Q HA -0.145 4.195 4.340 0.000 0.000 0.214 505 Q C 1.085 177.091 176.000 0.010 0.000 0.979 505 Q CA 1.141 56.936 55.803 -0.013 0.000 0.911 505 Q CB -0.305 28.428 28.738 -0.007 0.000 0.969 505 Q HN 0.464 nan 8.270 nan 0.000 0.504 506 N N 0.655 119.366 118.700 0.018 0.000 2.336 506 N HA 0.080 4.820 4.740 0.000 0.000 0.189 506 N C -0.331 175.214 175.510 0.059 0.000 1.113 506 N CA 0.327 53.406 53.050 0.047 0.000 0.858 506 N CB 1.391 39.921 38.487 0.071 0.000 0.970 506 N HN 0.242 nan 8.380 nan 0.000 0.471 507 V N 0.042 119.975 119.914 0.031 0.000 2.962 507 V HA 0.315 4.436 4.120 0.000 0.000 0.313 507 V C -1.041 175.073 176.094 0.034 0.000 1.099 507 V CA -0.849 61.482 62.300 0.052 0.000 0.971 507 V CB 2.401 34.254 31.823 0.050 0.000 1.028 507 V HN -0.056 nan 8.190 nan 0.000 0.430 508 Q N 5.578 125.412 119.800 0.056 0.000 2.431 508 Q HA 0.349 4.689 4.340 0.000 0.000 0.234 508 Q C -0.507 175.483 176.000 -0.016 0.000 1.203 508 Q CA -0.117 55.691 55.803 0.008 0.000 0.902 508 Q CB 0.630 29.390 28.738 0.036 0.000 1.455 508 Q HN 0.611 nan 8.270 nan 0.000 0.515 509 M N 3.986 123.557 119.600 -0.049 0.000 2.274 509 M HA 0.381 4.861 4.480 0.000 0.000 0.344 509 M C -1.928 174.312 176.300 -0.101 0.000 1.161 509 M CA -2.479 52.782 55.300 -0.065 0.000 1.126 509 M CB 0.256 32.823 32.600 -0.055 0.000 1.522 509 M HN 0.334 nan 8.290 nan 0.000 0.461 510 P HA 0.266 nan 4.420 nan 0.000 0.277 510 P C -0.722 176.506 177.300 -0.120 0.000 1.276 510 P CA -0.295 62.721 63.100 -0.140 0.000 0.788 510 P CB 0.540 32.142 31.700 -0.164 0.000 1.114 511 S N -1.408 114.207 115.700 -0.141 0.000 2.759 511 S HA 0.660 5.130 4.470 0.000 0.000 0.310 511 S C -0.643 173.882 174.600 -0.126 0.000 1.123 511 S CA -0.791 57.345 58.200 -0.108 0.000 0.959 511 S CB 1.743 64.880 63.200 -0.104 0.000 1.172 511 S HN 0.517 nan 8.310 nan 0.000 0.539 512 K N 0.452 120.803 120.400 -0.082 0.000 2.578 512 K HA 0.377 4.698 4.320 0.000 0.000 0.250 512 K C -1.574 174.998 176.600 -0.047 0.000 0.955 512 K CA -0.396 55.849 56.287 -0.070 0.000 0.825 512 K CB 1.381 33.864 32.500 -0.028 0.000 1.151 512 K HN 0.700 nan 8.250 nan 0.000 0.432 513 K N 5.751 126.114 120.400 -0.060 0.000 2.263 513 K HA 0.282 4.602 4.320 0.000 0.000 0.272 513 K C -1.110 175.487 176.600 -0.005 0.000 1.033 513 K CA -0.577 55.693 56.287 -0.029 0.000 0.884 513 K CB 0.856 33.326 32.500 -0.051 0.000 1.107 513 K HN 0.568 nan 8.250 nan 0.000 0.460 514 L N 4.913 126.151 121.223 0.025 0.000 2.272 514 L HA 0.310 4.651 4.340 0.000 0.000 0.284 514 L C -0.896 176.021 176.870 0.077 0.000 1.045 514 L CA -0.137 54.746 54.840 0.072 0.000 0.842 514 L CB 0.700 42.848 42.059 0.148 0.000 1.224 514 L HN 0.830 nan 8.230 nan 0.000 0.430 515 D N 2.871 123.123 120.400 -0.246 0.000 2.837 515 D HA 0.592 5.232 4.640 0.000 0.000 0.294 515 D C -1.196 174.837 176.300 -0.445 0.000 1.158 515 D CA 0.000 53.796 54.000 -0.340 0.000 1.073 515 D CB 1.882 42.422 40.800 -0.434 0.000 1.419 515 D HN 0.187 nan 8.370 nan 0.000 0.584 516 F N -0.592 119.094 119.950 -0.441 0.000 2.685 516 F HA 0.706 5.233 4.527 0.000 0.000 0.315 516 F C -1.155 174.729 175.800 0.139 0.000 1.126 516 F CA -1.120 56.724 58.000 -0.260 0.000 0.950 516 F CB 0.886 39.315 39.000 -0.951 0.000 1.360 516 F HN 0.298 nan 8.300 nan 0.000 0.469 517 I N -0.257 120.583 120.570 0.451 0.000 2.969 517 I HA 0.697 4.867 4.170 0.000 0.000 0.307 517 I C -1.628 174.723 176.117 0.390 0.000 1.149 517 I CA -1.304 60.175 61.300 0.299 0.000 1.008 517 I CB 2.662 40.785 38.000 0.205 0.000 1.232 517 I HN 0.665 nan 8.210 nan 0.000 0.435 518 I N 4.607 125.336 120.570 0.265 0.000 2.354 518 I HA 0.364 4.534 4.170 0.000 0.000 0.286 518 I C -0.762 175.483 176.117 0.212 0.000 1.007 518 I CA -0.477 60.974 61.300 0.252 0.000 1.167 518 I CB 1.609 39.721 38.000 0.186 0.000 1.320 518 I HN 0.376 nan 8.210 nan 0.000 0.458 519 L N 7.930 129.340 121.223 0.311 0.000 2.264 519 L HA 0.298 4.638 4.340 0.000 0.000 0.287 519 L C 0.024 177.011 176.870 0.195 0.000 1.039 519 L CA -0.664 54.312 54.840 0.227 0.000 0.829 519 L CB 0.485 42.687 42.059 0.237 0.000 1.211 519 L HN 0.788 nan 8.230 nan 0.000 0.427 520 N N 4.734 123.499 118.700 0.108 0.000 2.631 520 N HA -0.285 4.455 4.740 0.000 0.000 0.303 520 N C 0.219 175.776 175.510 0.079 0.000 1.241 520 N CA 1.000 54.095 53.050 0.075 0.000 0.725 520 N CB -0.372 38.148 38.487 0.054 0.000 0.989 520 N HN 0.880 nan 8.380 nan 0.000 0.548 521 E N -2.616 117.620 120.200 0.059 0.000 4.540 521 E HA -0.231 4.119 4.350 0.000 0.000 0.175 521 E C -0.086 176.525 176.600 0.019 0.000 1.236 521 E CA 2.365 58.786 56.400 0.034 0.000 2.396 521 E CB -1.729 27.983 29.700 0.020 0.000 1.797 521 E HN 0.819 nan 8.360 nan 0.000 0.437 522 T N 3.453 118.026 114.554 0.031 0.000 2.910 522 T HA 0.351 4.701 4.350 0.000 0.000 0.293 522 T C 0.440 175.079 174.700 -0.102 0.000 1.015 522 T CA -0.117 61.929 62.100 -0.090 0.000 1.094 522 T CB 1.219 69.982 68.868 -0.174 0.000 0.968 522 T HN 0.192 nan 8.240 nan 0.000 0.521 523 K N 2.207 122.434 120.400 -0.288 0.000 2.206 523 K HA 0.537 4.857 4.320 0.000 0.000 0.264 523 K C -1.572 174.788 176.600 -0.399 0.000 0.967 523 K CA -0.636 55.532 56.287 -0.199 0.000 0.844 523 K CB 0.935 33.219 32.500 -0.361 0.000 1.099 523 K HN 0.361 nan 8.250 nan 0.000 0.441 524 F N 1.931 121.948 119.950 0.113 0.000 2.507 524 F HA 0.377 4.904 4.527 0.000 0.000 0.325 524 F C -0.700 175.214 175.800 0.189 0.000 1.116 524 F CA -0.756 57.307 58.000 0.105 0.000 0.930 524 F CB 1.094 40.078 39.000 -0.026 0.000 1.146 524 F HN 0.518 nan 8.300 nan 0.000 0.447 525 W N 3.590 125.037 121.300 0.244 0.000 2.251 525 W HA 0.471 5.132 4.660 0.000 0.000 0.329 525 W C -0.435 176.294 176.519 0.351 0.000 1.234 525 W CA -0.538 56.976 57.345 0.283 0.000 1.228 525 W CB 0.355 29.912 29.460 0.161 0.000 1.135 525 W HN 0.461 nan 8.180 nan 0.000 0.576 526 Y N -0.258 120.420 120.300 0.629 0.000 2.638 526 Y HA 0.726 5.276 4.550 0.000 0.000 0.339 526 Y C -0.879 175.290 175.900 0.448 0.000 1.084 526 Y CA -1.939 56.524 58.100 0.605 0.000 1.068 526 Y CB 1.138 40.116 38.460 0.864 0.000 1.294 526 Y HN 0.566 nan 8.280 nan 0.000 0.480 527 Q N 1.574 121.702 119.800 0.548 0.000 2.456 527 Q HA 0.717 5.057 4.340 0.000 0.000 0.283 527 Q C -1.874 174.310 176.000 0.308 0.000 1.084 527 Q CA -1.205 54.772 55.803 0.291 0.000 0.801 527 Q CB 3.283 32.135 28.738 0.191 0.000 1.434 527 Q HN 0.900 nan 8.270 nan 0.000 0.419 528 M N 2.540 122.222 119.600 0.136 0.000 2.165 528 M HA 0.375 4.855 4.480 0.000 0.000 0.283 528 M C -1.546 174.678 176.300 -0.125 0.000 0.978 528 M CA -0.771 54.522 55.300 -0.011 0.000 0.948 528 M CB 1.825 34.397 32.600 -0.045 0.000 1.599 528 M HN 0.665 nan 8.290 nan 0.000 0.450 529 I N 6.097 126.588 120.570 -0.131 0.000 2.329 529 I HA 0.193 4.364 4.170 0.000 0.000 0.295 529 I C -0.318 175.634 176.117 -0.275 0.000 1.109 529 I CA 0.102 61.299 61.300 -0.172 0.000 1.297 529 I CB -0.568 37.352 38.000 -0.134 0.000 1.433 529 I HN 0.636 nan 8.210 nan 0.000 0.509 530 L N 8.386 129.392 121.223 -0.362 0.000 2.312 530 L HA 0.415 4.755 4.340 0.000 0.000 0.281 530 L C -2.066 174.591 176.870 -0.355 0.000 1.070 530 L CA -1.771 52.747 54.840 -0.537 0.000 0.805 530 L CB 0.839 42.395 42.059 -0.840 0.000 1.174 530 L HN 0.239 nan 8.230 nan 0.000 0.434 531 P HA 0.079 nan 4.420 nan 0.000 0.271 531 P C -2.514 174.723 177.300 -0.105 0.000 1.238 531 P CA -0.828 62.183 63.100 -0.147 0.000 0.794 531 P CB -0.140 31.536 31.700 -0.039 0.000 0.959 532 P HA 0.074 nan 4.420 nan 0.000 0.271 532 P C -0.703 176.476 177.300 -0.201 0.000 1.216 532 P CA 0.356 63.282 63.100 -0.289 0.000 0.776 532 P CB -0.295 31.202 31.700 -0.338 0.000 0.881 533 H N -0.842 118.271 119.070 0.072 0.000 2.713 533 H HA -0.228 4.328 4.556 0.000 0.000 0.311 533 H C -0.057 175.341 175.328 0.118 0.000 1.175 533 H CA -0.257 55.838 56.048 0.077 0.000 1.143 533 H CB -2.438 27.359 29.762 0.060 0.000 1.434 533 H HN 0.328 nan 8.280 nan 0.000 0.418 534 F N 2.396 122.341 119.950 -0.009 0.000 2.612 534 F HA 0.139 4.666 4.527 0.000 0.000 0.389 534 F C 0.529 176.331 175.800 0.004 0.000 1.055 534 F CA -0.180 57.770 58.000 -0.084 0.000 1.232 534 F CB 0.459 39.285 39.000 -0.290 0.000 1.044 534 F HN 0.326 nan 8.300 nan 0.000 0.560 535 D N 5.439 125.525 120.400 -0.523 0.000 2.462 535 D HA 0.172 4.813 4.640 0.000 0.000 0.245 535 D C 0.571 176.460 176.300 -0.685 0.000 1.122 535 D CA -0.623 53.083 54.000 -0.489 0.000 0.864 535 D CB 0.999 41.715 40.800 -0.139 0.000 1.098 535 D HN 0.626 nan 8.370 nan 0.000 0.541 536 K N 1.440 121.347 120.400 -0.821 0.000 2.442 536 K HA -0.157 4.163 4.320 0.000 0.000 0.199 536 K C 1.278 177.864 176.600 -0.024 0.000 1.044 536 K CA 1.147 57.215 56.287 -0.363 0.000 0.941 536 K CB -0.021 32.436 32.500 -0.072 0.000 0.759 536 K HN 0.188 nan 8.250 nan 0.000 0.472 537 S N 0.221 115.870 115.700 -0.086 0.000 2.603 537 S HA 0.028 4.499 4.470 0.000 0.000 0.220 537 S C 0.328 174.915 174.600 -0.023 0.000 0.967 537 S CA -0.378 57.804 58.200 -0.030 0.000 0.920 537 S CB 0.026 63.197 63.200 -0.047 0.000 0.773 537 S HN 0.418 nan 8.310 nan 0.000 0.529 538 K N 0.770 121.163 120.400 -0.012 0.000 2.295 538 K HA 0.455 4.775 4.320 0.000 0.000 0.239 538 K C -1.257 175.353 176.600 0.016 0.000 0.991 538 K CA -0.832 55.412 56.287 -0.072 0.000 0.845 538 K CB 1.091 33.466 32.500 -0.209 0.000 1.197 538 K HN 0.021 nan 8.250 nan 0.000 0.441 539 K N 2.088 122.418 120.400 -0.117 0.000 2.244 539 K HA 0.310 4.630 4.320 0.000 0.000 0.260 539 K C -1.455 175.068 176.600 -0.129 0.000 0.951 539 K CA -0.665 55.629 56.287 0.010 0.000 0.826 539 K CB 1.154 33.639 32.500 -0.024 0.000 1.108 539 K HN 0.353 nan 8.250 nan 0.000 0.433 540 Y N 1.934 122.274 120.300 0.067 0.000 2.524 540 Y HA 0.338 4.888 4.550 0.000 0.000 0.344 540 Y C -2.192 173.634 175.900 -0.124 0.000 1.012 540 Y CA -2.808 55.288 58.100 -0.008 0.000 1.068 540 Y CB 1.225 39.724 38.460 0.064 0.000 1.249 540 Y HN 0.466 nan 8.280 nan 0.000 0.468 541 P HA 0.232 nan 4.420 nan 0.000 0.279 541 P C -1.081 176.010 177.300 -0.349 0.000 1.239 541 P CA -0.202 62.577 63.100 -0.536 0.000 0.789 541 P CB 1.804 32.777 31.700 -1.212 0.000 0.933 542 L N 3.439 124.516 121.223 -0.244 0.000 2.365 542 L HA 0.527 4.867 4.340 0.000 0.000 0.273 542 L C -1.029 175.962 176.870 0.201 0.000 1.000 542 L CA -1.130 53.698 54.840 -0.020 0.000 0.819 542 L CB 1.622 43.663 42.059 -0.029 0.000 1.284 542 L HN 0.273 nan 8.230 nan 0.000 0.418 543 L N 5.458 126.827 121.223 0.243 0.000 2.313 543 L HA 0.411 4.751 4.340 0.000 0.000 0.283 543 L C -1.143 175.923 176.870 0.326 0.000 1.013 543 L CA -0.893 54.165 54.840 0.363 0.000 0.816 543 L CB 1.814 44.056 42.059 0.306 0.000 1.236 543 L HN 0.590 nan 8.230 nan 0.000 0.419 544 L N 5.227 126.701 121.223 0.419 0.000 2.282 544 L HA 0.301 4.641 4.340 0.000 0.000 0.287 544 L C -0.179 176.913 176.870 0.370 0.000 1.075 544 L CA -0.010 55.065 54.840 0.391 0.000 0.839 544 L CB 0.507 42.870 42.059 0.506 0.000 1.219 544 L HN 0.464 nan 8.230 nan 0.000 0.434 545 D N 3.825 124.422 120.400 0.328 0.000 2.339 545 D HA 0.191 4.831 4.640 0.000 0.000 0.256 545 D C -0.815 175.570 176.300 0.141 0.000 1.214 545 D CA 0.345 54.478 54.000 0.222 0.000 0.877 545 D CB 1.090 42.067 40.800 0.295 0.000 1.111 545 D HN 0.330 nan 8.370 nan 0.000 0.478 546 V N 5.311 125.234 119.914 0.015 0.000 2.962 546 V HA 0.481 4.601 4.120 0.000 0.000 0.313 546 V C -1.098 175.085 176.094 0.147 0.000 1.099 546 V CA -0.440 61.932 62.300 0.119 0.000 0.971 546 V CB 1.955 33.859 31.823 0.134 0.000 1.028 546 V HN 0.652 nan 8.190 nan 0.000 0.430 547 Y N 4.241 124.601 120.300 0.100 0.000 3.324 547 Y HA 0.546 5.097 4.550 0.000 0.000 0.187 547 Y C 1.406 177.404 175.900 0.163 0.000 0.920 547 Y CA 1.276 59.458 58.100 0.135 0.000 1.710 547 Y CB -0.046 38.474 38.460 0.099 0.000 1.461 547 Y HN 1.271 nan 8.280 nan 0.000 0.360 548 A N 1.305 124.178 122.820 0.088 0.000 2.799 548 A HA -0.114 4.206 4.320 0.000 0.000 0.287 548 A C 0.792 178.152 177.584 -0.374 0.000 1.484 548 A CA 1.148 53.176 52.037 -0.016 0.000 0.813 548 A CB -2.228 16.834 19.000 0.103 0.000 1.009 548 A HN 0.982 nan 8.150 nan 0.000 0.545 549 G N -1.203 107.099 108.800 -0.831 0.000 2.528 549 G HA2 0.566 4.527 3.960 0.000 0.000 0.289 549 G HA3 0.566 4.527 3.960 0.000 0.000 0.289 549 G C -2.375 172.207 174.900 -0.530 0.000 1.192 549 G CA -1.454 42.802 45.100 -1.407 0.000 0.921 549 G HN 0.257 nan 8.290 nan 0.000 0.512 550 P HA 0.009 nan 4.420 nan 0.000 0.261 550 P C 0.655 177.837 177.300 -0.197 0.000 1.173 550 P CA 0.254 63.103 63.100 -0.417 0.000 0.760 550 P CB 0.529 31.616 31.700 -1.022 0.000 0.783 551 C N 2.649 121.884 119.300 -0.108 0.000 4.356 551 C HA -0.150 4.310 4.460 0.000 0.000 0.296 551 C C 0.974 175.998 174.990 0.057 0.000 1.424 551 C CA 1.080 60.008 59.018 -0.150 0.000 2.000 551 C CB -2.735 24.794 27.740 -0.351 0.000 1.262 551 C HN 0.793 nan 8.230 nan 0.000 0.789 552 S N -0.297 115.498 115.700 0.158 0.000 2.730 552 S HA 0.686 5.156 4.470 0.000 0.000 0.284 552 S C -0.617 174.176 174.600 0.323 0.000 1.153 552 S CA -0.020 58.372 58.200 0.320 0.000 0.995 552 S CB 1.702 65.154 63.200 0.420 0.000 1.058 552 S HN 0.821 nan 8.310 nan 0.000 0.552 553 Q N -0.258 119.744 119.800 0.337 0.000 2.567 553 Q HA 0.283 4.623 4.340 0.000 0.000 0.233 553 Q C -0.757 175.375 176.000 0.220 0.000 0.833 553 Q CA -0.484 55.498 55.803 0.297 0.000 0.844 553 Q CB 0.850 29.805 28.738 0.363 0.000 1.423 553 Q HN 0.665 nan 8.270 nan 0.000 0.442 554 K N 0.438 120.969 120.400 0.219 0.000 2.393 554 K HA 0.291 4.611 4.320 0.000 0.000 0.193 554 K C -0.100 176.614 176.600 0.190 0.000 1.026 554 K CA 0.373 56.778 56.287 0.196 0.000 1.064 554 K CB 1.162 33.804 32.500 0.236 0.000 0.833 554 K HN 0.458 nan 8.250 nan 0.000 0.521 555 A N 2.680 125.623 122.820 0.205 0.000 2.277 555 A HA 0.433 4.753 4.320 0.000 0.000 0.318 555 A C -0.765 176.901 177.584 0.137 0.000 1.339 555 A CA -0.599 51.561 52.037 0.205 0.000 0.875 555 A CB 0.246 19.425 19.000 0.298 0.000 1.158 555 A HN 0.247 nan 8.150 nan 0.000 0.514 556 D N -0.076 120.382 120.400 0.097 0.000 2.825 556 D HA 0.434 5.074 4.640 0.000 0.000 0.327 556 D C 0.489 176.822 176.300 0.055 0.000 1.277 556 D CA 0.335 54.383 54.000 0.080 0.000 0.950 556 D CB 0.244 41.104 40.800 0.099 0.000 1.438 556 D HN 0.183 nan 8.370 nan 0.000 0.526 557 T N -2.475 112.130 114.554 0.085 0.000 3.069 557 T HA 0.293 4.643 4.350 0.000 0.000 0.252 557 T C 0.563 175.240 174.700 -0.037 0.000 1.053 557 T CA -0.305 61.831 62.100 0.060 0.000 0.964 557 T CB -0.476 68.468 68.868 0.126 0.000 1.005 557 T HN 0.274 nan 8.240 nan 0.000 0.532 558 V N 2.639 122.417 119.914 -0.226 0.000 2.763 558 V HA 0.222 4.343 4.120 0.000 0.000 0.306 558 V C 0.152 176.190 176.094 -0.094 0.000 1.059 558 V CA -0.564 61.550 62.300 -0.309 0.000 1.138 558 V CB -0.146 31.363 31.823 -0.524 0.000 0.940 558 V HN 0.548 nan 8.190 nan 0.000 0.489 559 F N 6.452 126.297 119.950 -0.174 0.000 2.404 559 F HA 0.519 5.046 4.527 0.000 0.000 0.358 559 F C 0.522 176.261 175.800 -0.101 0.000 1.120 559 F CA -0.327 57.601 58.000 -0.121 0.000 1.144 559 F CB 0.224 39.160 39.000 -0.108 0.000 1.133 559 F HN 0.425 nan 8.300 nan 0.000 0.495 560 R N 5.477 125.552 120.500 -0.707 0.000 2.740 560 R HA 0.583 4.923 4.340 0.000 0.000 0.282 560 R C -1.635 174.247 176.300 -0.696 0.000 0.969 560 R CA -1.273 54.513 56.100 -0.524 0.000 0.918 560 R CB 1.917 32.058 30.300 -0.264 0.000 1.175 560 R HN 0.499 nan 8.270 nan 0.000 0.464 561 L N 3.872 124.869 121.223 -0.378 0.000 2.556 561 L HA 0.241 4.581 4.340 0.000 0.000 0.243 561 L C -0.839 176.007 176.870 -0.038 0.000 1.331 561 L CA -0.404 54.275 54.840 -0.269 0.000 0.927 561 L CB -0.058 41.975 42.059 -0.042 0.000 1.219 561 L HN 0.678 nan 8.230 nan 0.000 0.490 562 N N -1.362 117.233 118.700 -0.174 0.000 2.992 562 N HA 0.197 4.937 4.740 0.000 0.000 0.338 562 N C 0.736 175.869 175.510 -0.630 0.000 1.376 562 N CA -0.607 52.267 53.050 -0.294 0.000 0.778 562 N CB -0.173 38.265 38.487 -0.081 0.000 1.232 562 N HN 0.146 nan 8.380 nan 0.000 0.581 563 W N 0.240 121.030 121.300 -0.850 0.000 2.379 563 W HA 0.232 4.892 4.660 0.000 0.000 0.307 563 W C 2.183 178.646 176.519 -0.093 0.000 1.200 563 W CA 2.343 59.376 57.345 -0.520 0.000 1.297 563 W CB -1.064 28.292 29.460 -0.174 0.000 1.140 563 W HN 0.626 nan 8.180 nan 0.000 0.507 564 A N -0.218 122.598 122.820 -0.006 0.000 1.986 564 A HA -0.247 4.073 4.320 0.000 0.000 0.220 564 A C 1.932 179.399 177.584 -0.196 0.000 1.171 564 A CA 2.609 54.559 52.037 -0.145 0.000 0.640 564 A CB -1.334 17.667 19.000 0.000 0.000 0.811 564 A HN 0.320 nan 8.150 nan 0.000 0.451 565 T N -1.262 113.185 114.554 -0.180 0.000 2.652 565 T HA -0.228 4.122 4.350 0.000 0.000 0.267 565 T C 1.809 176.467 174.700 -0.070 0.000 1.039 565 T CA 1.877 63.829 62.100 -0.246 0.000 1.153 565 T CB -0.502 68.043 68.868 -0.539 0.000 0.863 565 T HN 0.709 nan 8.240 nan 0.000 0.428 566 Y N 1.931 122.275 120.300 0.073 0.000 2.145 566 Y HA -0.037 4.513 4.550 0.000 0.000 0.286 566 Y C 1.998 177.881 175.900 -0.028 0.000 1.145 566 Y CA 0.950 59.167 58.100 0.195 0.000 1.148 566 Y CB -0.843 37.753 38.460 0.227 0.000 0.981 566 Y HN 0.137 nan 8.280 nan 0.000 0.507 567 L N 0.030 120.737 121.223 -0.859 0.000 2.127 567 L HA -0.234 4.106 4.340 0.000 0.000 0.211 567 L C 2.679 179.272 176.870 -0.460 0.000 1.089 567 L CA 1.336 55.645 54.840 -0.885 0.000 0.757 567 L CB -0.795 40.792 42.059 -0.786 0.000 0.899 567 L HN 0.467 nan 8.230 nan 0.000 0.434 568 A N -1.661 120.973 122.820 -0.309 0.000 1.901 568 A HA -0.112 4.208 4.320 0.000 0.000 0.210 568 A C 2.450 179.956 177.584 -0.129 0.000 1.208 568 A CA 1.208 53.127 52.037 -0.197 0.000 0.644 568 A CB -0.390 18.491 19.000 -0.197 0.000 0.863 568 A HN 0.283 nan 8.150 nan 0.000 0.454 569 S N -0.824 114.818 115.700 -0.095 0.000 2.368 569 S HA -0.113 4.358 4.470 0.000 0.000 0.224 569 S C 1.943 176.568 174.600 0.041 0.000 1.029 569 S CA 2.341 60.541 58.200 -0.001 0.000 0.988 569 S CB -0.331 62.925 63.200 0.093 0.000 0.838 569 S HN 0.557 nan 8.310 nan 0.000 0.462 570 T N 1.159 115.724 114.554 0.019 0.000 3.004 570 T HA 0.179 4.529 4.350 0.000 0.000 0.243 570 T C 1.330 176.025 174.700 -0.008 0.000 1.020 570 T CA 0.511 62.653 62.100 0.070 0.000 1.145 570 T CB -0.106 68.917 68.868 0.258 0.000 0.876 570 T HN 0.304 nan 8.240 nan 0.000 0.449 571 E N 1.377 121.477 120.200 -0.166 0.000 2.479 571 E HA 0.149 4.499 4.350 0.000 0.000 0.193 571 E C -0.131 176.449 176.600 -0.033 0.000 1.049 571 E CA -0.084 56.252 56.400 -0.106 0.000 0.870 571 E CB -0.397 29.176 29.700 -0.211 0.000 0.944 571 E HN 0.454 nan 8.360 nan 0.000 0.492 572 N N 0.747 119.436 118.700 -0.017 0.000 2.714 572 N HA -0.196 4.544 4.740 0.000 0.000 0.252 572 N C -0.968 174.604 175.510 0.103 0.000 1.014 572 N CA 0.465 53.565 53.050 0.084 0.000 0.735 572 N CB -1.222 37.375 38.487 0.183 0.000 0.924 572 N HN 0.252 nan 8.380 nan 0.000 0.540 573 I N 0.623 121.178 120.570 -0.026 0.000 2.404 573 I HA 0.349 4.519 4.170 0.000 0.000 0.293 573 I C 0.499 176.558 176.117 -0.096 0.000 0.992 573 I CA -0.892 60.392 61.300 -0.027 0.000 1.149 573 I CB 1.373 39.372 38.000 -0.001 0.000 1.315 573 I HN 0.037 nan 8.210 nan 0.000 0.446 574 I N 6.583 127.092 120.570 -0.101 0.000 2.396 574 I HA 0.117 4.287 4.170 0.000 0.000 0.289 574 I C -0.296 175.763 176.117 -0.096 0.000 1.056 574 I CA -0.321 60.874 61.300 -0.175 0.000 1.365 574 I CB 0.962 38.838 38.000 -0.207 0.000 1.407 574 I HN 0.210 nan 8.210 nan 0.000 0.509 575 V N 7.163 127.018 119.914 -0.098 0.000 2.311 575 V HA 0.509 4.630 4.120 0.000 0.000 0.275 575 V C 0.472 176.565 176.094 -0.002 0.000 1.022 575 V CA -0.470 61.828 62.300 -0.003 0.000 0.830 575 V CB 0.927 32.756 31.823 0.009 0.000 1.012 575 V HN 0.823 nan 8.190 nan 0.000 0.452 576 A N 4.032 126.856 122.820 0.006 0.000 2.312 576 A HA 0.909 5.229 4.320 0.000 0.000 0.328 576 A C 0.020 177.715 177.584 0.186 0.000 1.158 576 A CA -0.414 51.614 52.037 -0.015 0.000 0.821 576 A CB 1.410 20.168 19.000 -0.403 0.000 1.170 576 A HN 0.659 nan 8.150 nan 0.000 0.490 577 S N -0.223 115.657 115.700 0.301 0.000 2.549 577 S HA 0.776 5.246 4.470 0.000 0.000 0.280 577 S C -1.516 173.452 174.600 0.613 0.000 1.109 577 S CA -0.284 58.153 58.200 0.395 0.000 0.905 577 S CB 1.310 64.690 63.200 0.300 0.000 1.081 577 S HN 0.772 nan 8.310 nan 0.000 0.477 578 F N 1.807 121.993 119.950 0.393 0.000 2.588 578 F HA 0.432 4.960 4.527 0.000 0.000 0.314 578 F C -1.714 174.285 175.800 0.332 0.000 1.134 578 F CA -0.716 57.538 58.000 0.423 0.000 0.961 578 F CB 1.484 40.713 39.000 0.382 0.000 1.239 578 F HN 0.391 nan 8.300 nan 0.000 0.448 579 D N 4.707 124.938 120.400 -0.282 0.000 2.443 579 D HA 0.404 5.044 4.640 0.000 0.000 0.221 579 D C 0.326 176.349 176.300 -0.462 0.000 1.097 579 D CA 0.128 54.024 54.000 -0.173 0.000 0.865 579 D CB 1.513 42.359 40.800 0.076 0.000 1.034 579 D HN 0.762 nan 8.370 nan 0.000 0.511 580 G N 1.226 109.835 108.800 -0.319 0.000 2.736 580 G HA2 0.326 4.286 3.960 0.000 0.000 0.229 580 G HA3 0.326 4.286 3.960 0.000 0.000 0.229 580 G C 0.022 174.894 174.900 -0.046 0.000 1.380 580 G CA -0.745 44.143 45.100 -0.354 0.000 1.040 580 G HN 0.235 nan 8.290 nan 0.000 0.568 581 R N -0.692 119.750 120.500 -0.096 0.000 2.523 581 R HA 0.363 4.703 4.340 0.000 0.000 0.281 581 R C 1.305 177.688 176.300 0.138 0.000 0.969 581 R CA 2.030 58.197 56.100 0.113 0.000 1.093 581 R CB 0.261 30.612 30.300 0.084 0.000 0.917 581 R HN 1.293 nan 8.270 nan 0.000 0.408 582 G N 1.229 110.111 108.800 0.137 0.000 2.232 582 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 582 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 582 G C 0.171 175.103 174.900 0.054 0.000 0.996 582 G CA 0.045 45.203 45.100 0.096 0.000 0.626 582 G HN 0.638 nan 8.290 nan 0.000 0.509 583 S N 0.493 116.242 115.700 0.081 0.000 2.572 583 S HA 0.493 4.963 4.470 0.000 0.000 0.267 583 S C 0.924 175.526 174.600 0.002 0.000 1.361 583 S CA 0.541 58.787 58.200 0.076 0.000 1.009 583 S CB 1.119 64.401 63.200 0.137 0.000 0.888 583 S HN 1.438 nan 8.310 nan 0.000 0.553 584 G N -0.987 107.786 108.800 -0.044 0.000 2.735 584 G HA2 0.537 4.498 3.960 0.000 0.000 0.301 584 G HA3 0.537 4.498 3.960 0.000 0.000 0.301 584 G C -1.219 173.559 174.900 -0.202 0.000 1.279 584 G CA -0.846 44.075 45.100 -0.298 0.000 1.019 584 G HN 0.753 nan 8.290 nan 0.000 0.497 585 Y N -2.196 118.107 120.300 0.005 0.000 4.490 585 Y HA -0.210 4.340 4.550 0.000 0.000 0.233 585 Y C 1.146 177.035 175.900 -0.018 0.000 1.101 585 Y CA 1.008 59.110 58.100 0.004 0.000 2.010 585 Y CB -2.250 36.235 38.460 0.041 0.000 1.622 585 Y HN 0.539 nan 8.280 nan 0.000 0.675 586 Q N -0.160 119.628 119.800 -0.019 0.000 2.088 586 Q HA 0.499 4.840 4.340 0.000 0.000 0.270 586 Q C 0.800 176.578 176.000 -0.370 0.000 0.854 586 Q CA 0.136 55.909 55.803 -0.049 0.000 1.104 586 Q CB 1.450 30.183 28.738 -0.008 0.000 1.251 586 Q HN 0.617 nan 8.270 nan 0.000 0.436 587 G N 0.743 109.163 108.800 -0.634 0.000 2.733 587 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 587 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 587 G C -0.325 174.147 174.900 -0.715 0.000 1.373 587 G CA -0.485 43.915 45.100 -1.168 0.000 0.838 587 G HN 0.200 nan 8.290 nan 0.000 0.588 588 D N 0.014 119.982 120.400 -0.720 0.000 2.224 588 D HA -0.041 4.600 4.640 0.000 0.000 0.205 588 D C 2.219 178.208 176.300 -0.519 0.000 0.965 588 D CA 1.239 54.777 54.000 -0.769 0.000 0.852 588 D CB 0.020 40.244 40.800 -0.960 0.000 0.947 588 D HN 0.619 nan 8.370 nan 0.000 0.494 589 K N 0.460 120.632 120.400 -0.379 0.000 2.152 589 K HA -0.129 4.191 4.320 0.000 0.000 0.206 589 K C 1.717 178.231 176.600 -0.144 0.000 1.048 589 K CA 0.867 57.027 56.287 -0.211 0.000 0.933 589 K CB 0.135 32.539 32.500 -0.159 0.000 0.721 589 K HN 0.019 nan 8.250 nan 0.000 0.447 590 I N 0.668 121.136 120.570 -0.171 0.000 2.296 590 I HA -0.181 3.989 4.170 0.000 0.000 0.242 590 I C 2.466 178.572 176.117 -0.018 0.000 1.087 590 I CA 1.043 62.317 61.300 -0.044 0.000 1.393 590 I CB -0.878 37.094 38.000 -0.046 0.000 1.093 590 I HN 0.359 nan 8.210 nan 0.000 0.421 591 M N 0.340 119.869 119.600 -0.118 0.000 2.086 591 M HA -0.221 4.259 4.480 0.000 0.000 0.261 591 M C 2.037 178.409 176.300 0.119 0.000 1.067 591 M CA 1.901 57.178 55.300 -0.037 0.000 1.116 591 M CB -0.404 32.103 32.600 -0.155 0.000 1.348 591 M HN 0.260 nan 8.290 nan 0.000 0.407 592 H N -0.593 118.375 119.070 -0.169 0.000 2.553 592 H HA 0.125 4.681 4.556 0.000 0.000 0.269 592 H C 1.812 177.149 175.328 0.016 0.000 1.011 592 H CA 0.041 55.992 56.048 -0.161 0.000 1.150 592 H CB 0.061 29.631 29.762 -0.320 0.000 1.339 592 H HN 0.528 nan 8.280 nan 0.000 0.604 593 A N 1.612 124.526 122.820 0.157 0.000 1.972 593 A HA -0.129 4.191 4.320 0.000 0.000 0.219 593 A C 1.962 179.738 177.584 0.320 0.000 1.169 593 A CA 1.035 53.171 52.037 0.165 0.000 0.635 593 A CB -0.567 18.490 19.000 0.094 0.000 0.810 593 A HN 0.552 nan 8.150 nan 0.000 0.446 594 I N -2.959 117.785 120.570 0.290 0.000 3.874 594 I HA 0.201 4.371 4.170 0.000 0.000 0.331 594 I C 0.190 176.398 176.117 0.152 0.000 1.489 594 I CA -0.630 60.809 61.300 0.232 0.000 1.187 594 I CB -0.492 37.606 38.000 0.163 0.000 1.150 594 I HN 0.118 nan 8.210 nan 0.000 0.412 595 N N 2.883 121.706 118.700 0.205 0.000 2.492 595 N HA 0.015 4.755 4.740 0.000 0.000 0.262 595 N C 0.483 176.026 175.510 0.055 0.000 1.202 595 N CA 0.322 53.494 53.050 0.203 0.000 0.926 595 N CB 0.520 39.102 38.487 0.158 0.000 1.078 595 N HN 0.421 nan 8.380 nan 0.000 0.454 596 R N 0.288 120.798 120.500 0.017 0.000 4.000 596 R HA -0.224 4.116 4.340 0.000 0.000 0.348 596 R C -0.157 176.011 176.300 -0.220 0.000 1.204 596 R CA 0.998 57.056 56.100 -0.069 0.000 0.987 596 R CB -0.857 29.421 30.300 -0.037 0.000 1.446 596 R HN 0.523 nan 8.270 nan 0.000 0.555 597 R N 0.865 121.219 120.500 -0.243 0.000 2.648 597 R HA 0.314 4.654 4.340 0.000 0.000 0.341 597 R C -0.606 175.603 176.300 -0.152 0.000 1.154 597 R CA -0.210 55.560 56.100 -0.549 0.000 1.228 597 R CB 0.418 30.433 30.300 -0.476 0.000 1.311 597 R HN 0.079 nan 8.270 nan 0.000 0.659 598 L N 0.030 121.293 121.223 0.067 0.000 2.483 598 L HA 0.268 4.608 4.340 0.000 0.000 0.276 598 L C 1.190 178.322 176.870 0.436 0.000 1.213 598 L CA 0.942 55.878 54.840 0.160 0.000 0.843 598 L CB 0.617 42.579 42.059 -0.161 0.000 1.107 598 L HN 0.694 nan 8.230 nan 0.000 0.487 599 G N 0.978 110.039 108.800 0.435 0.000 2.171 599 G HA2 -0.249 3.711 3.960 0.000 0.000 0.238 599 G HA3 -0.249 3.711 3.960 0.000 0.000 0.238 599 G C 0.303 175.282 174.900 0.133 0.000 1.039 599 G CA 0.438 45.751 45.100 0.354 0.000 0.759 599 G HN 0.906 nan 8.290 nan 0.000 0.501 600 T N -3.936 110.638 114.554 0.034 0.000 2.977 600 T HA 0.482 4.832 4.350 0.000 0.000 0.152 600 T C 1.579 176.211 174.700 -0.115 0.000 0.867 600 T CA 0.875 62.877 62.100 -0.164 0.000 0.917 600 T CB 0.034 68.603 68.868 -0.497 0.000 2.051 600 T HN 0.258 nan 8.240 nan 0.000 0.350 601 F N 3.447 123.432 119.950 0.058 0.000 2.120 601 F HA 0.027 4.554 4.527 0.000 0.000 0.300 601 F C 2.811 178.636 175.800 0.041 0.000 1.095 601 F CA 1.520 59.542 58.000 0.036 0.000 1.249 601 F CB -0.798 38.218 39.000 0.027 0.000 0.995 601 F HN 0.591 nan 8.300 nan 0.000 0.480 602 E N 1.116 121.452 120.200 0.227 0.000 2.204 602 E HA -0.164 4.186 4.350 0.000 0.000 0.195 602 E C 2.259 178.950 176.600 0.150 0.000 0.990 602 E CA 1.726 58.233 56.400 0.177 0.000 0.821 602 E CB -0.946 28.856 29.700 0.171 0.000 0.750 602 E HN 0.409 nan 8.360 nan 0.000 0.477 603 V N 0.349 120.328 119.914 0.110 0.000 2.379 603 V HA -0.119 4.001 4.120 0.000 0.000 0.243 603 V C 1.985 178.105 176.094 0.044 0.000 1.035 603 V CA 1.690 64.014 62.300 0.040 0.000 1.035 603 V CB -0.251 31.546 31.823 -0.044 0.000 0.673 603 V HN 0.103 nan 8.190 nan 0.000 0.457 604 E N 0.283 120.520 120.200 0.061 0.000 2.085 604 E HA -0.228 4.123 4.350 0.000 0.000 0.194 604 E C 1.890 178.531 176.600 0.067 0.000 0.994 604 E CA 1.746 58.186 56.400 0.066 0.000 0.801 604 E CB -0.217 29.544 29.700 0.102 0.000 0.743 604 E HN 0.640 nan 8.360 nan 0.000 0.453 605 D N 0.075 120.532 120.400 0.096 0.000 2.310 605 D HA -0.126 4.514 4.640 0.000 0.000 0.212 605 D C 1.786 178.128 176.300 0.070 0.000 0.965 605 D CA 0.749 54.792 54.000 0.071 0.000 0.879 605 D CB 0.012 40.873 40.800 0.102 0.000 0.921 605 D HN 0.065 nan 8.370 nan 0.000 0.510 606 Q N 0.028 119.896 119.800 0.113 0.000 2.137 606 Q HA 0.093 4.433 4.340 0.000 0.000 0.198 606 Q C 2.058 178.133 176.000 0.124 0.000 0.960 606 Q CA 0.575 56.463 55.803 0.142 0.000 0.847 606 Q CB 0.033 28.855 28.738 0.141 0.000 0.915 606 Q HN 0.289 nan 8.270 nan 0.000 0.448 607 I N 0.022 120.660 120.570 0.114 0.000 2.286 607 I HA -0.184 3.986 4.170 0.000 0.000 0.245 607 I C 2.085 178.207 176.117 0.009 0.000 1.104 607 I CA 1.090 62.502 61.300 0.187 0.000 1.397 607 I CB -0.124 37.959 38.000 0.139 0.000 1.072 607 I HN 0.197 nan 8.210 nan 0.000 0.417 608 E N 1.574 121.724 120.200 -0.083 0.000 2.072 608 E HA -0.183 4.167 4.350 0.000 0.000 0.191 608 E C 2.130 178.495 176.600 -0.393 0.000 0.985 608 E CA 1.717 58.006 56.400 -0.185 0.000 0.801 608 E CB -0.199 29.408 29.700 -0.154 0.000 0.750 608 E HN 0.390 nan 8.360 nan 0.000 0.452 609 A N 0.793 123.250 122.820 -0.606 0.000 1.877 609 A HA -0.058 4.262 4.320 0.000 0.000 0.216 609 A C 2.448 179.421 177.584 -1.019 0.000 1.186 609 A CA 2.263 53.592 52.037 -1.181 0.000 0.620 609 A CB -1.054 16.907 19.000 -1.731 0.000 0.822 609 A HN 0.381 nan 8.150 nan 0.000 0.443 610 A N -0.595 122.012 122.820 -0.354 0.000 1.930 610 A HA -0.117 4.203 4.320 0.000 0.000 0.217 610 A C 2.234 179.715 177.584 -0.172 0.000 1.175 610 A CA 1.576 53.591 52.037 -0.036 0.000 0.627 610 A CB -0.463 18.597 19.000 0.101 0.000 0.815 610 A HN 0.549 nan 8.150 nan 0.000 0.443 611 R N -0.389 119.979 120.500 -0.219 0.000 2.096 611 R HA -0.134 4.207 4.340 0.000 0.000 0.235 611 R C 2.105 178.280 176.300 -0.208 0.000 1.127 611 R CA 1.681 57.667 56.100 -0.190 0.000 0.968 611 R CB -0.206 30.005 30.300 -0.148 0.000 0.861 611 R HN 0.671 nan 8.270 nan 0.000 0.440 612 Q N -0.939 118.673 119.800 -0.313 0.000 2.269 612 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 612 Q C 1.707 177.558 176.000 -0.247 0.000 0.946 612 Q CA 0.684 56.308 55.803 -0.298 0.000 0.877 612 Q CB 0.114 28.626 28.738 -0.377 0.000 0.963 612 Q HN 0.276 nan 8.270 nan 0.000 0.472 613 F N 1.326 121.116 119.950 -0.268 0.000 2.134 613 F HA -0.205 4.322 4.527 0.000 0.000 0.299 613 F C 2.784 178.414 175.800 -0.283 0.000 1.097 613 F CA 1.448 59.277 58.000 -0.285 0.000 1.264 613 F CB -0.983 37.871 39.000 -0.242 0.000 1.001 613 F HN 0.075 nan 8.300 nan 0.000 0.479 614 S N -0.261 115.413 115.700 -0.042 0.000 2.382 614 S HA -0.167 4.303 4.470 0.000 0.000 0.228 614 S C 1.606 176.117 174.600 -0.149 0.000 1.027 614 S CA 0.906 59.040 58.200 -0.111 0.000 0.991 614 S CB -0.487 62.642 63.200 -0.119 0.000 0.823 614 S HN 0.177 nan 8.310 nan 0.000 0.469 615 K N 0.966 121.280 120.400 -0.144 0.000 2.591 615 K HA 0.281 4.601 4.320 0.000 0.000 0.197 615 K C 1.101 177.597 176.600 -0.174 0.000 1.026 615 K CA 0.145 56.348 56.287 -0.140 0.000 1.127 615 K CB -0.484 31.945 32.500 -0.118 0.000 0.871 615 K HN 0.570 nan 8.250 nan 0.000 0.507 616 M N -1.240 118.196 119.600 -0.273 0.000 2.510 616 M HA 0.037 4.517 4.480 0.000 0.000 0.256 616 M C 1.150 177.182 176.300 -0.445 0.000 1.132 616 M CA 0.809 55.871 55.300 -0.397 0.000 1.105 616 M CB 0.285 32.492 32.600 -0.654 0.000 1.375 616 M HN 0.430 nan 8.290 nan 0.000 0.477 617 G N 1.154 109.741 108.800 -0.355 0.000 2.345 617 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 617 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 617 G C 0.489 175.336 174.900 -0.088 0.000 1.058 617 G CA 0.282 45.271 45.100 -0.184 0.000 0.632 617 G HN 0.513 nan 8.290 nan 0.000 0.508 618 F N 1.150 121.163 119.950 0.104 0.000 2.641 618 F HA 0.771 5.298 4.527 0.000 0.000 0.302 618 F C 0.244 176.165 175.800 0.201 0.000 1.098 618 F CA -1.289 56.821 58.000 0.183 0.000 1.318 618 F CB 0.055 39.235 39.000 0.300 0.000 1.035 618 F HN 0.097 nan 8.300 nan 0.000 0.551 619 V N 1.878 121.807 119.914 0.026 0.000 2.384 619 V HA 0.170 4.290 4.120 0.000 0.000 0.287 619 V C -0.498 175.585 176.094 -0.018 0.000 1.020 619 V CA -0.831 61.495 62.300 0.042 0.000 0.850 619 V CB 1.346 33.122 31.823 -0.079 0.000 0.987 619 V HN 0.081 nan 8.190 nan 0.000 0.436 620 D N 4.728 125.117 120.400 -0.019 0.000 2.367 620 D HA 0.003 4.643 4.640 0.000 0.000 0.255 620 D C 1.456 177.704 176.300 -0.086 0.000 1.300 620 D CA -0.095 53.865 54.000 -0.066 0.000 0.959 620 D CB 0.484 41.223 40.800 -0.102 0.000 1.064 620 D HN 0.672 nan 8.370 nan 0.000 0.509 621 N N 3.489 122.141 118.700 -0.080 0.000 2.503 621 N HA -0.211 4.529 4.740 0.000 0.000 0.189 621 N C 0.841 176.305 175.510 -0.077 0.000 1.048 621 N CA 0.712 53.708 53.050 -0.090 0.000 0.905 621 N CB 0.044 38.479 38.487 -0.086 0.000 0.951 621 N HN 0.425 nan 8.380 nan 0.000 0.446 622 K N 0.091 120.454 120.400 -0.061 0.000 2.361 622 K HA 0.142 4.462 4.320 0.000 0.000 0.196 622 K C 0.386 176.981 176.600 -0.008 0.000 1.039 622 K CA 0.248 56.516 56.287 -0.032 0.000 1.001 622 K CB 0.374 32.858 32.500 -0.026 0.000 0.795 622 K HN 0.148 nan 8.250 nan 0.000 0.495 623 R N 1.263 121.729 120.500 -0.057 0.000 2.724 623 R HA 0.361 4.701 4.340 0.000 0.000 0.284 623 R C -0.966 175.282 176.300 -0.086 0.000 1.481 623 R CA -0.120 55.943 56.100 -0.061 0.000 1.652 623 R CB 0.596 30.700 30.300 -0.327 0.000 1.175 623 R HN -0.011 nan 8.270 nan 0.000 0.613 624 I N 1.313 121.947 120.570 0.106 0.000 2.410 624 I HA 0.502 4.672 4.170 0.000 0.000 0.286 624 I C -0.051 176.273 176.117 0.345 0.000 1.009 624 I CA -0.714 60.657 61.300 0.117 0.000 1.111 624 I CB 1.908 39.816 38.000 -0.154 0.000 1.262 624 I HN 0.352 nan 8.210 nan 0.000 0.443 625 A N 7.135 130.274 122.820 0.532 0.000 2.344 625 A HA 0.933 5.253 4.320 0.000 0.000 0.307 625 A C -0.995 176.963 177.584 0.623 0.000 1.151 625 A CA -0.683 51.680 52.037 0.542 0.000 0.842 625 A CB 2.012 21.215 19.000 0.340 0.000 1.350 625 A HN 0.723 nan 8.150 nan 0.000 0.459 626 I N 0.431 121.313 120.570 0.520 0.000 2.722 626 I HA 0.606 4.776 4.170 0.000 0.000 0.292 626 I C -1.962 174.432 176.117 0.462 0.000 1.267 626 I CA -0.534 61.016 61.300 0.416 0.000 1.036 626 I CB 1.525 39.547 38.000 0.038 0.000 1.281 626 I HN 0.940 nan 8.210 nan 0.000 0.423 627 W N 7.086 128.538 121.300 0.253 0.000 3.118 627 W HA 0.873 5.533 4.660 0.000 0.000 0.328 627 W C -1.413 175.268 176.519 0.271 0.000 1.239 627 W CA -1.087 56.413 57.345 0.258 0.000 1.176 627 W CB 1.167 30.825 29.460 0.330 0.000 1.433 627 W HN 0.789 nan 8.180 nan 0.000 0.562 628 G N 0.574 109.340 108.800 -0.056 0.000 2.646 628 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 628 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 628 G C -2.821 172.058 174.900 -0.035 0.000 1.445 628 G CA -0.717 44.201 45.100 -0.303 0.000 0.814 628 G HN 0.621 nan 8.290 nan 0.000 0.495 629 W N 1.077 122.293 121.300 -0.140 0.000 2.702 629 W HA 0.594 5.254 4.660 0.000 0.000 0.331 629 W C 0.769 177.392 176.519 0.173 0.000 1.049 629 W CA 0.280 57.644 57.345 0.031 0.000 1.230 629 W CB 1.810 31.285 29.460 0.024 0.000 1.408 629 W HN 1.160 nan 8.180 nan 0.000 0.492 630 S N 2.832 118.831 115.700 0.499 0.000 4.151 630 S HA -0.430 4.040 4.470 0.000 0.000 0.603 630 S C 1.116 175.888 174.600 0.287 0.000 1.878 630 S CA 1.986 60.486 58.200 0.499 0.000 4.246 630 S CB -1.824 61.830 63.200 0.757 0.000 0.211 630 S HN 0.743 nan 8.310 nan 0.000 0.469 631 Y N 2.725 123.131 120.300 0.176 0.000 2.293 631 Y HA 0.122 4.672 4.550 0.000 0.000 0.291 631 Y C 2.330 178.208 175.900 -0.036 0.000 1.137 631 Y CA 2.264 60.331 58.100 -0.056 0.000 1.202 631 Y CB -1.008 37.180 38.460 -0.454 0.000 0.990 631 Y HN 0.484 nan 8.280 nan 0.000 0.537 632 G N -0.842 108.117 108.800 0.265 0.000 2.422 632 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 632 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 632 G C 1.942 176.925 174.900 0.137 0.000 1.146 632 G CA 0.747 45.971 45.100 0.206 0.000 0.769 632 G HN 0.562 nan 8.290 nan 0.000 0.547 633 G N -0.089 108.799 108.800 0.147 0.000 2.418 633 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 633 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 633 G C 1.614 176.572 174.900 0.097 0.000 1.158 633 G CA 1.125 46.288 45.100 0.105 0.000 0.771 633 G HN 0.434 nan 8.290 nan 0.000 0.545 634 Y N 1.397 121.642 120.300 -0.092 0.000 2.097 634 Y HA -0.146 4.404 4.550 0.000 0.000 0.282 634 Y C 2.772 178.610 175.900 -0.104 0.000 1.152 634 Y CA 1.767 59.757 58.100 -0.185 0.000 1.136 634 Y CB -0.494 37.704 38.460 -0.436 0.000 0.975 634 Y HN 0.027 nan 8.280 nan 0.000 0.498 635 V N -0.187 119.642 119.914 -0.141 0.000 2.407 635 V HA -0.316 3.804 4.120 0.000 0.000 0.248 635 V C 2.294 178.283 176.094 -0.175 0.000 1.055 635 V CA 2.354 64.542 62.300 -0.186 0.000 1.049 635 V CB -1.143 30.718 31.823 0.064 0.000 0.662 635 V HN 0.513 nan 8.190 nan 0.000 0.455 636 T N -0.188 114.324 114.554 -0.070 0.000 2.708 636 T HA -0.184 4.166 4.350 0.000 0.000 0.266 636 T C 2.146 176.796 174.700 -0.084 0.000 1.037 636 T CA 1.981 64.053 62.100 -0.047 0.000 1.146 636 T CB -0.265 68.663 68.868 0.100 0.000 0.865 636 T HN 0.519 nan 8.240 nan 0.000 0.435 637 S N 1.082 116.765 115.700 -0.029 0.000 2.382 637 S HA -0.018 4.452 4.470 0.000 0.000 0.228 637 S C 2.133 176.632 174.600 -0.168 0.000 1.027 637 S CA 0.910 59.102 58.200 -0.014 0.000 0.991 637 S CB -0.266 62.979 63.200 0.076 0.000 0.823 637 S HN 0.315 nan 8.310 nan 0.000 0.469 638 M N 0.834 120.243 119.600 -0.317 0.000 2.132 638 M HA -0.007 4.473 4.480 0.000 0.000 0.263 638 M C 2.224 178.341 176.300 -0.305 0.000 1.065 638 M CA 1.053 56.142 55.300 -0.350 0.000 1.122 638 M CB -1.429 30.855 32.600 -0.527 0.000 1.365 638 M HN 0.173 nan 8.290 nan 0.000 0.411 639 V N 0.736 120.461 119.914 -0.314 0.000 2.295 639 V HA -0.242 3.878 4.120 0.000 0.000 0.246 639 V C 2.540 178.404 176.094 -0.382 0.000 1.049 639 V CA 1.433 63.533 62.300 -0.332 0.000 1.024 639 V CB -0.659 30.894 31.823 -0.451 0.000 0.648 639 V HN 0.396 nan 8.190 nan 0.000 0.447 640 L N 0.379 121.327 121.223 -0.458 0.000 2.191 640 L HA -0.076 4.265 4.340 0.000 0.000 0.212 640 L C 2.070 178.413 176.870 -0.879 0.000 1.103 640 L CA 1.511 56.008 54.840 -0.572 0.000 0.769 640 L CB -0.643 41.062 42.059 -0.590 0.000 0.908 640 L HN 0.495 nan 8.230 nan 0.000 0.438 641 G N -1.663 106.600 108.800 -0.895 0.000 3.523 641 G HA2 0.038 3.998 3.960 0.000 0.000 0.270 641 G HA3 0.038 3.998 3.960 0.000 0.000 0.270 641 G C 1.240 175.952 174.900 -0.314 0.000 1.134 641 G CA 0.515 45.164 45.100 -0.751 0.000 0.825 641 G HN 0.394 nan 8.290 nan 0.000 0.534 642 S N -1.264 114.280 115.700 -0.260 0.000 2.517 642 S HA 0.347 4.817 4.470 0.000 0.000 0.214 642 S C 1.873 176.417 174.600 -0.095 0.000 0.991 642 S CA 0.979 59.095 58.200 -0.141 0.000 0.906 642 S CB 0.145 63.277 63.200 -0.113 0.000 0.789 642 S HN 1.327 nan 8.310 nan 0.000 0.513 643 G N 1.629 110.362 108.800 -0.111 0.000 2.143 643 G HA2 -0.365 3.595 3.960 0.000 0.000 0.249 643 G HA3 -0.365 3.595 3.960 0.000 0.000 0.249 643 G C 1.081 175.968 174.900 -0.022 0.000 0.981 643 G CA 1.004 46.067 45.100 -0.061 0.000 0.665 643 G HN 1.267 nan 8.290 nan 0.000 0.528 644 S N -0.157 115.542 115.700 -0.001 0.000 2.383 644 S HA 0.194 4.664 4.470 0.000 0.000 0.229 644 S C 2.756 177.379 174.600 0.038 0.000 1.030 644 S CA 2.200 60.423 58.200 0.038 0.000 1.002 644 S CB -0.517 62.750 63.200 0.111 0.000 0.829 644 S HN 2.508 nan 8.310 nan 0.000 0.467 645 G N -0.393 108.438 108.800 0.052 0.000 2.184 645 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 645 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 645 G C 0.845 175.763 174.900 0.030 0.000 0.975 645 G CA 0.503 45.626 45.100 0.038 0.000 0.642 645 G HN 0.807 nan 8.290 nan 0.000 0.536 646 V N -0.252 119.686 119.914 0.040 0.000 2.427 646 V HA 0.183 4.304 4.120 0.000 0.000 0.248 646 V C 1.357 177.275 176.094 -0.293 0.000 1.051 646 V CA 1.653 63.863 62.300 -0.150 0.000 1.048 646 V CB -0.450 31.220 31.823 -0.256 0.000 0.666 646 V HN 0.312 nan 8.190 nan 0.000 0.456 647 F N -0.109 119.859 119.950 0.029 0.000 2.399 647 F HA 0.399 4.927 4.527 0.000 0.000 0.334 647 F C 1.115 176.957 175.800 0.070 0.000 1.097 647 F CA -0.635 57.406 58.000 0.068 0.000 1.076 647 F CB 1.193 40.238 39.000 0.075 0.000 1.162 647 F HN -0.248 nan 8.300 nan 0.000 0.495 648 K N 1.392 121.940 120.400 0.246 0.000 2.099 648 K HA 0.112 4.432 4.320 0.000 0.000 0.203 648 K C -0.049 176.669 176.600 0.197 0.000 1.047 648 K CA 0.959 57.355 56.287 0.181 0.000 0.963 648 K CB 0.244 32.844 32.500 0.167 0.000 0.759 648 K HN 0.800 nan 8.250 nan 0.000 0.451 649 c N -2.070 116.676 118.600 0.243 0.000 3.236 649 c HA 0.916 5.486 4.570 0.000 0.000 0.312 649 c C -0.110 174.207 174.090 0.377 0.000 1.374 649 c CA -0.726 55.765 56.329 0.271 0.000 1.455 649 c CB 1.092 43.645 42.510 0.072 0.000 1.834 649 c HN 0.393 nan 8.230 nan 0.000 0.460 650 G N 0.029 109.136 108.800 0.511 0.000 2.720 650 G HA2 0.711 4.672 3.960 0.000 0.000 0.295 650 G HA3 0.711 4.672 3.960 0.000 0.000 0.295 650 G C -1.877 173.310 174.900 0.477 0.000 1.437 650 G CA -0.685 44.706 45.100 0.484 0.000 0.886 650 G HN 0.948 nan 8.290 nan 0.000 0.509 651 I N 0.943 121.754 120.570 0.401 0.000 2.436 651 I HA 0.600 4.770 4.170 0.000 0.000 0.289 651 I C 0.204 176.469 176.117 0.245 0.000 1.010 651 I CA -0.950 60.459 61.300 0.183 0.000 1.098 651 I CB 2.211 40.308 38.000 0.163 0.000 1.266 651 I HN 0.613 nan 8.210 nan 0.000 0.434 652 A N 6.656 129.508 122.820 0.054 0.000 2.273 652 A HA 0.752 5.072 4.320 0.000 0.000 0.315 652 A C -0.699 176.832 177.584 -0.089 0.000 1.256 652 A CA -0.494 51.587 52.037 0.074 0.000 0.851 652 A CB 1.010 20.116 19.000 0.176 0.000 1.172 652 A HN 0.451 nan 8.150 nan 0.000 0.508 653 V N 2.267 122.094 119.914 -0.145 0.000 2.398 653 V HA 0.552 4.672 4.120 0.000 0.000 0.286 653 V C 0.993 176.710 176.094 -0.627 0.000 1.026 653 V CA 0.290 62.281 62.300 -0.515 0.000 0.868 653 V CB 0.881 32.152 31.823 -0.920 0.000 0.982 653 V HN 2.000 nan 8.190 nan 0.000 0.443 654 A N 5.828 128.257 122.820 -0.652 0.000 2.462 654 A HA -0.115 4.205 4.320 0.000 0.000 0.294 654 A C -1.577 175.886 177.584 -0.202 0.000 1.461 654 A CA 0.617 52.204 52.037 -0.750 0.000 0.765 654 A CB -1.541 17.070 19.000 -0.650 0.000 1.071 654 A HN 0.630 nan 8.150 nan 0.000 0.401 655 P HA 0.463 nan 4.420 nan 0.000 0.277 655 P C -0.128 177.167 177.300 -0.008 0.000 1.271 655 P CA -0.350 62.761 63.100 0.018 0.000 0.795 655 P CB 1.061 32.791 31.700 0.051 0.000 1.101 656 V N 0.923 120.748 119.914 -0.149 0.000 2.427 656 V HA 0.162 4.282 4.120 0.000 0.000 0.286 656 V C 1.607 177.521 176.094 -0.300 0.000 1.034 656 V CA 0.270 62.327 62.300 -0.405 0.000 0.893 656 V CB 0.891 32.082 31.823 -1.052 0.000 0.982 656 V HN 0.768 nan 8.190 nan 0.000 0.452 657 S N 4.324 119.885 115.700 -0.233 0.000 2.502 657 S HA 0.198 4.668 4.470 0.000 0.000 0.228 657 S C 0.607 175.025 174.600 -0.304 0.000 1.061 657 S CA -0.284 57.831 58.200 -0.140 0.000 0.935 657 S CB 0.208 63.394 63.200 -0.023 0.000 0.809 657 S HN 0.831 nan 8.310 nan 0.000 0.510 658 R N -1.286 118.903 120.500 -0.517 0.000 2.548 658 R HA 0.486 4.826 4.340 0.000 0.000 0.280 658 R C -0.884 175.054 176.300 -0.603 0.000 1.061 658 R CA -0.905 54.829 56.100 -0.610 0.000 0.915 658 R CB -0.020 29.890 30.300 -0.650 0.000 1.210 658 R HN 0.154 nan 8.270 nan 0.000 0.442 659 W N 1.452 122.639 121.300 -0.188 0.000 2.387 659 W HA -0.073 4.587 4.660 0.000 0.000 0.272 659 W C 1.031 177.660 176.519 0.184 0.000 1.224 659 W CA 0.923 58.254 57.345 -0.023 0.000 1.210 659 W CB 0.162 29.546 29.460 -0.126 0.000 1.125 659 W HN 0.725 nan 8.180 nan 0.000 0.572 660 E N -0.971 119.386 120.200 0.262 0.000 2.338 660 E HA -0.189 4.162 4.350 0.000 0.000 0.197 660 E C 1.372 178.133 176.600 0.269 0.000 1.007 660 E CA 0.740 57.264 56.400 0.206 0.000 0.849 660 E CB -0.254 29.461 29.700 0.026 0.000 0.774 660 E HN 0.373 nan 8.360 nan 0.000 0.506 661 Y N -1.114 119.273 120.300 0.145 0.000 2.475 661 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 661 Y C 0.888 176.869 175.900 0.133 0.000 1.121 661 Y CA -0.205 57.946 58.100 0.084 0.000 1.257 661 Y CB -0.538 37.921 38.460 -0.002 0.000 1.026 661 Y HN 0.024 nan 8.280 nan 0.000 0.555 662 Y N 1.978 122.439 120.300 0.268 0.000 2.334 662 Y HA 0.253 4.803 4.550 0.000 0.000 0.325 662 Y C 0.412 176.546 175.900 0.390 0.000 1.308 662 Y CA -1.931 56.343 58.100 0.291 0.000 1.389 662 Y CB 0.305 38.996 38.460 0.384 0.000 1.328 662 Y HN 0.184 nan 8.280 nan 0.000 0.532 663 D N -0.414 119.748 120.400 -0.396 0.000 2.368 663 D HA 0.084 4.725 4.640 0.000 0.000 0.240 663 D C 0.944 177.274 176.300 0.050 0.000 1.169 663 D CA 0.372 54.233 54.000 -0.232 0.000 0.906 663 D CB 0.813 41.189 40.800 -0.707 0.000 1.187 663 D HN 0.497 nan 8.370 nan 0.000 0.435 664 S N 1.218 116.944 115.700 0.043 0.000 2.354 664 S HA -0.254 4.216 4.470 0.000 0.000 0.219 664 S C 2.039 176.684 174.600 0.074 0.000 1.035 664 S CA 1.316 59.578 58.200 0.104 0.000 1.037 664 S CB -1.226 62.039 63.200 0.108 0.000 0.956 664 S HN 0.456 nan 8.310 nan 0.000 0.428 665 V N 1.353 121.257 119.914 -0.016 0.000 2.250 665 V HA -0.280 3.841 4.120 0.000 0.000 0.253 665 V C 2.305 178.317 176.094 -0.137 0.000 1.065 665 V CA 2.614 64.797 62.300 -0.194 0.000 1.039 665 V CB -1.252 30.326 31.823 -0.408 0.000 0.647 665 V HN 0.618 nan 8.190 nan 0.000 0.446 666 Y N 1.130 121.391 120.300 -0.065 0.000 2.114 666 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 666 Y C 2.732 178.619 175.900 -0.022 0.000 1.119 666 Y CA 2.365 60.489 58.100 0.041 0.000 1.108 666 Y CB -0.751 37.940 38.460 0.386 0.000 0.995 666 Y HN 0.238 nan 8.280 nan 0.000 0.491 667 T N 0.629 115.361 114.554 0.297 0.000 2.555 667 T HA -0.272 4.078 4.350 0.000 0.000 0.264 667 T C 1.577 176.173 174.700 -0.173 0.000 1.083 667 T CA 2.089 64.252 62.100 0.105 0.000 1.179 667 T CB -0.606 68.503 68.868 0.402 0.000 0.863 667 T HN 0.434 nan 8.240 nan 0.000 0.412 668 E N 0.491 120.672 120.200 -0.031 0.000 2.284 668 E HA -0.229 4.121 4.350 0.000 0.000 0.200 668 E C 2.285 178.738 176.600 -0.244 0.000 1.008 668 E CA 0.859 57.234 56.400 -0.042 0.000 0.829 668 E CB -0.212 29.519 29.700 0.052 0.000 0.744 668 E HN 0.348 nan 8.360 nan 0.000 0.491 669 R N -0.065 120.114 120.500 -0.534 0.000 2.127 669 R HA -0.183 4.157 4.340 0.000 0.000 0.238 669 R C 1.081 176.783 176.300 -0.997 0.000 1.134 669 R CA 1.529 57.110 56.100 -0.866 0.000 0.975 669 R CB 0.042 29.492 30.300 -1.417 0.000 0.865 669 R HN 0.257 nan 8.270 nan 0.000 0.447 670 Y N -2.486 117.496 120.300 -0.530 0.000 2.444 670 Y HA 0.270 4.820 4.550 0.000 0.000 0.252 670 Y C 1.532 177.241 175.900 -0.319 0.000 1.091 670 Y CA -0.206 57.605 58.100 -0.481 0.000 1.276 670 Y CB 0.554 38.592 38.460 -0.702 0.000 1.170 670 Y HN -0.049 nan 8.280 nan 0.000 0.517 671 M N -0.475 118.994 119.600 -0.218 0.000 2.331 671 M HA 0.402 4.883 4.480 0.000 0.000 0.266 671 M C 1.119 177.427 176.300 0.014 0.000 1.055 671 M CA 0.855 56.033 55.300 -0.203 0.000 1.048 671 M CB -0.082 32.190 32.600 -0.548 0.000 1.460 671 M HN 0.318 nan 8.290 nan 0.000 0.519 672 G N 1.959 110.781 108.800 0.036 0.000 2.598 672 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 672 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 672 G C -0.829 174.204 174.900 0.222 0.000 1.302 672 G CA -0.800 44.363 45.100 0.104 0.000 0.903 672 G HN 0.241 nan 8.290 nan 0.000 0.575 673 L N 2.458 123.780 121.223 0.166 0.000 2.334 673 L HA 0.499 4.839 4.340 0.000 0.000 0.277 673 L C -1.168 175.710 176.870 0.014 0.000 1.075 673 L CA -1.579 53.317 54.840 0.093 0.000 0.804 673 L CB 1.288 43.365 42.059 0.030 0.000 1.174 673 L HN 0.442 nan 8.230 nan 0.000 0.438 674 P HA 0.049 nan 4.420 nan 0.000 0.228 674 P C -0.557 176.588 177.300 -0.258 0.000 1.748 674 P CA -0.143 62.522 63.100 -0.726 0.000 0.909 674 P CB -0.564 30.454 31.700 -1.137 0.000 1.882 675 T N -3.106 111.391 114.554 -0.094 0.000 2.856 675 T HA 0.411 4.761 4.350 0.000 0.000 0.283 675 T C -1.801 172.900 174.700 0.002 0.000 1.008 675 T CA -2.499 59.577 62.100 -0.041 0.000 0.997 675 T CB 2.045 70.900 68.868 -0.022 0.000 0.992 675 T HN -0.190 nan 8.240 nan 0.000 0.454 676 P HA -0.107 nan 4.420 nan 0.000 0.221 676 P C 0.734 178.050 177.300 0.027 0.000 1.145 676 P CA 1.119 64.232 63.100 0.021 0.000 0.795 676 P CB 0.233 31.941 31.700 0.013 0.000 0.775 677 E N -0.680 119.531 120.200 0.019 0.000 2.208 677 E HA -0.087 4.264 4.350 0.000 0.000 0.193 677 E C 1.533 178.152 176.600 0.031 0.000 0.988 677 E CA 0.869 57.282 56.400 0.020 0.000 0.828 677 E CB -0.380 29.327 29.700 0.012 0.000 0.763 677 E HN 0.323 nan 8.360 nan 0.000 0.478 678 D N -0.668 119.757 120.400 0.042 0.000 3.016 678 D HA 0.101 4.741 4.640 0.000 0.000 0.237 678 D C 0.249 176.606 176.300 0.095 0.000 1.275 678 D CA -0.007 54.030 54.000 0.062 0.000 1.231 678 D CB -0.071 40.769 40.800 0.067 0.000 0.924 678 D HN -0.035 nan 8.370 nan 0.000 0.200 679 N N 0.151 118.945 118.700 0.155 0.000 2.282 679 N HA 0.036 4.776 4.740 0.000 0.000 0.240 679 N C 1.272 176.994 175.510 0.353 0.000 1.182 679 N CA -0.145 53.041 53.050 0.226 0.000 0.874 679 N CB 0.580 39.206 38.487 0.232 0.000 1.126 679 N HN 0.033 nan 8.380 nan 0.000 0.516 680 L N 0.986 122.339 121.223 0.216 0.000 2.081 680 L HA -0.165 4.175 4.340 0.000 0.000 0.212 680 L C 1.482 178.474 176.870 0.204 0.000 1.080 680 L CA 1.912 56.849 54.840 0.162 0.000 0.754 680 L CB -0.473 41.604 42.059 0.030 0.000 0.893 680 L HN 0.168 nan 8.230 nan 0.000 0.433 681 D N -1.280 119.220 120.400 0.167 0.000 2.092 681 D HA -0.258 4.382 4.640 0.000 0.000 0.193 681 D C 2.064 178.465 176.300 0.170 0.000 0.994 681 D CA 1.759 55.842 54.000 0.139 0.000 0.828 681 D CB -0.198 40.669 40.800 0.112 0.000 0.963 681 D HN 0.564 nan 8.370 nan 0.000 0.450 682 H N -0.466 118.668 119.070 0.107 0.000 2.387 682 H HA -0.137 4.419 4.556 0.000 0.000 0.299 682 H C 1.822 177.213 175.328 0.105 0.000 1.090 682 H CA 1.491 57.577 56.048 0.064 0.000 1.332 682 H CB -0.481 29.280 29.762 -0.001 0.000 1.386 682 H HN 0.177 nan 8.280 nan 0.000 0.516 683 Y N 0.283 120.583 120.300 0.000 0.000 2.151 683 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 683 Y C 2.505 178.367 175.900 -0.062 0.000 1.166 683 Y CA 1.736 59.833 58.100 -0.007 0.000 1.163 683 Y CB 0.042 38.528 38.460 0.042 0.000 0.974 683 Y HN 0.146 nan 8.280 nan 0.000 0.511 684 R N -0.395 120.178 120.500 0.123 0.000 2.153 684 R HA -0.059 4.281 4.340 0.000 0.000 0.218 684 R C 1.556 177.847 176.300 -0.015 0.000 1.072 684 R CA 0.998 57.121 56.100 0.039 0.000 0.990 684 R CB -0.798 29.528 30.300 0.043 0.000 0.889 684 R HN 0.369 nan 8.270 nan 0.000 0.452 685 N N 0.189 118.861 118.700 -0.047 0.000 2.416 685 N HA -0.070 4.670 4.740 0.000 0.000 0.177 685 N C 0.612 176.051 175.510 -0.118 0.000 1.036 685 N CA 0.886 53.900 53.050 -0.061 0.000 0.901 685 N CB 0.211 38.697 38.487 -0.002 0.000 0.976 685 N HN 0.114 nan 8.380 nan 0.000 0.444 686 S N -0.881 114.683 115.700 -0.227 0.000 2.618 686 S HA 0.116 4.586 4.470 0.000 0.000 0.242 686 S C 0.452 175.066 174.600 0.023 0.000 0.972 686 S CA -0.678 57.453 58.200 -0.116 0.000 1.004 686 S CB -0.758 62.309 63.200 -0.223 0.000 0.778 686 S HN 0.209 nan 8.310 nan 0.000 0.459 687 T N -1.810 112.722 114.554 -0.037 0.000 2.922 687 T HA 0.524 4.874 4.350 0.000 0.000 0.285 687 T C 1.327 176.009 174.700 -0.030 0.000 1.005 687 T CA -0.690 61.375 62.100 -0.059 0.000 1.061 687 T CB 1.347 70.151 68.868 -0.107 0.000 1.007 687 T HN -0.047 nan 8.240 nan 0.000 0.502 688 V N 2.641 122.535 119.914 -0.032 0.000 2.270 688 V HA -0.170 3.950 4.120 0.000 0.000 0.245 688 V C 2.891 178.951 176.094 -0.056 0.000 1.043 688 V CA 1.968 64.244 62.300 -0.040 0.000 1.014 688 V CB -0.919 30.879 31.823 -0.042 0.000 0.645 688 V HN 0.911 nan 8.190 nan 0.000 0.447 689 M N 1.717 121.262 119.600 -0.091 0.000 2.143 689 M HA -0.197 4.283 4.480 0.000 0.000 0.258 689 M C 2.371 178.634 176.300 -0.062 0.000 1.071 689 M CA 2.535 57.771 55.300 -0.105 0.000 1.088 689 M CB -2.321 30.227 32.600 -0.087 0.000 1.360 689 M HN 0.595 nan 8.290 nan 0.000 0.404 690 S N 0.570 116.246 115.700 -0.040 0.000 2.440 690 S HA -0.109 4.361 4.470 0.000 0.000 0.238 690 S C 1.830 176.431 174.600 0.001 0.000 1.010 690 S CA 0.915 59.102 58.200 -0.021 0.000 0.972 690 S CB -0.555 62.632 63.200 -0.022 0.000 0.774 690 S HN 0.650 nan 8.310 nan 0.000 0.501 691 R N 0.430 120.944 120.500 0.025 0.000 2.388 691 R HA 0.449 4.789 4.340 0.000 0.000 0.247 691 R C 2.200 178.621 176.300 0.201 0.000 0.931 691 R CA 0.392 56.540 56.100 0.081 0.000 1.082 691 R CB -0.253 30.089 30.300 0.070 0.000 1.135 691 R HN 0.501 nan 8.270 nan 0.000 0.525 692 A N 1.645 124.512 122.820 0.078 0.000 1.869 692 A HA -0.297 4.023 4.320 0.000 0.000 0.218 692 A C 1.998 179.666 177.584 0.140 0.000 1.203 692 A CA 1.986 54.027 52.037 0.006 0.000 0.638 692 A CB -0.384 18.557 19.000 -0.097 0.000 0.831 692 A HN 0.268 nan 8.150 nan 0.000 0.450 693 E N 0.544 120.795 120.200 0.084 0.000 2.273 693 E HA -0.186 4.165 4.350 0.000 0.000 0.198 693 E C 1.476 178.136 176.600 0.100 0.000 1.002 693 E CA 1.781 58.227 56.400 0.078 0.000 0.828 693 E CB -0.645 29.081 29.700 0.044 0.000 0.747 693 E HN 0.803 nan 8.360 nan 0.000 0.491 694 N N -1.294 117.475 118.700 0.116 0.000 2.467 694 N HA -0.023 4.718 4.740 0.000 0.000 0.184 694 N C 0.268 175.766 175.510 -0.019 0.000 1.106 694 N CA -0.072 52.990 53.050 0.019 0.000 0.892 694 N CB 0.017 38.457 38.487 -0.077 0.000 0.969 694 N HN 0.137 nan 8.380 nan 0.000 0.454 695 F N 1.310 121.216 119.950 -0.072 0.000 2.811 695 F HA 0.136 4.663 4.527 0.000 0.000 0.301 695 F C 1.770 177.578 175.800 0.013 0.000 1.151 695 F CA 0.366 58.325 58.000 -0.068 0.000 1.412 695 F CB 0.097 39.011 39.000 -0.144 0.000 1.113 695 F HN -0.120 nan 8.300 nan 0.000 0.579 696 K N -0.243 120.257 120.400 0.167 0.000 2.362 696 K HA -0.103 4.217 4.320 0.000 0.000 0.200 696 K C 1.317 177.979 176.600 0.103 0.000 1.046 696 K CA 0.721 57.087 56.287 0.131 0.000 0.952 696 K CB -0.016 32.541 32.500 0.094 0.000 0.753 696 K HN 0.218 nan 8.250 nan 0.000 0.466 697 Q N 0.250 120.093 119.800 0.071 0.000 2.220 697 Q HA 0.073 4.413 4.340 0.000 0.000 0.205 697 Q C 0.195 176.236 176.000 0.068 0.000 0.865 697 Q CA 0.150 55.986 55.803 0.055 0.000 0.960 697 Q CB 0.779 29.532 28.738 0.025 0.000 1.097 697 Q HN 0.160 nan 8.270 nan 0.000 0.493 698 V N -3.415 116.559 119.914 0.101 0.000 3.159 698 V HA 0.531 4.651 4.120 0.000 0.000 0.308 698 V C -0.965 175.273 176.094 0.239 0.000 1.190 698 V CA -1.235 61.148 62.300 0.139 0.000 1.037 698 V CB 2.474 34.342 31.823 0.075 0.000 1.060 698 V HN -0.031 nan 8.190 nan 0.000 0.437 699 E N 1.886 122.255 120.200 0.281 0.000 2.046 699 E HA 0.391 4.741 4.350 0.000 0.000 0.279 699 E C -1.789 175.176 176.600 0.609 0.000 0.989 699 E CA -0.351 56.284 56.400 0.393 0.000 0.798 699 E CB 1.434 31.297 29.700 0.271 0.000 1.086 699 E HN 0.663 nan 8.360 nan 0.000 0.399 700 Y N 3.477 124.027 120.300 0.418 0.000 2.387 700 Y HA 0.430 4.981 4.550 0.000 0.000 0.336 700 Y C -1.174 174.835 175.900 0.182 0.000 1.067 700 Y CA -1.241 57.065 58.100 0.343 0.000 1.114 700 Y CB 0.885 39.572 38.460 0.378 0.000 1.208 700 Y HN 0.411 nan 8.280 nan 0.000 0.458 701 L N 8.019 128.996 121.223 -0.410 0.000 2.372 701 L HA 0.450 4.790 4.340 0.000 0.000 0.273 701 L C -1.722 174.715 176.870 -0.722 0.000 0.989 701 L CA -0.670 53.779 54.840 -0.652 0.000 0.841 701 L CB 0.973 42.351 42.059 -1.135 0.000 1.225 701 L HN 0.647 nan 8.230 nan 0.000 0.414 702 L N 6.137 127.023 121.223 -0.562 0.000 2.264 702 L HA 0.549 4.889 4.340 0.000 0.000 0.289 702 L C -0.664 176.099 176.870 -0.177 0.000 1.044 702 L CA -0.379 54.200 54.840 -0.435 0.000 0.807 702 L CB 1.479 43.357 42.059 -0.302 0.000 1.192 702 L HN 0.590 nan 8.230 nan 0.000 0.425 703 I N 3.765 124.244 120.570 -0.151 0.000 2.608 703 I HA 0.509 4.679 4.170 0.000 0.000 0.295 703 I C -0.804 175.322 176.117 0.015 0.000 1.049 703 I CA -0.751 60.512 61.300 -0.062 0.000 1.063 703 I CB 2.039 39.961 38.000 -0.129 0.000 1.248 703 I HN 0.525 nan 8.210 nan 0.000 0.424 704 H N 2.681 121.806 119.070 0.092 0.000 3.121 704 H HA 0.340 4.897 4.556 0.000 0.000 0.337 704 H C -1.000 174.581 175.328 0.423 0.000 1.198 704 H CA -0.598 55.561 56.048 0.184 0.000 1.274 704 H CB 2.316 32.132 29.762 0.090 0.000 1.954 704 H HN 0.747 nan 8.280 nan 0.000 0.531 705 G N 1.251 110.437 108.800 0.644 0.000 2.353 705 G HA2 0.262 4.222 3.960 0.000 0.000 0.284 705 G HA3 0.262 4.222 3.960 0.000 0.000 0.284 705 G C 1.161 176.351 174.900 0.483 0.000 1.172 705 G CA 0.201 45.610 45.100 0.514 0.000 0.854 705 G HN 0.657 nan 8.290 nan 0.000 0.485 706 T N -0.260 114.371 114.554 0.129 0.000 2.881 706 T HA -0.037 4.313 4.350 0.000 0.000 0.270 706 T C 1.762 176.419 174.700 -0.072 0.000 1.068 706 T CA 1.472 63.408 62.100 -0.273 0.000 1.131 706 T CB 0.079 68.758 68.868 -0.314 0.000 0.871 706 T HN 0.706 nan 8.240 nan 0.000 0.479 707 A N 1.002 123.865 122.820 0.072 0.000 2.577 707 A HA 0.309 4.629 4.320 0.000 0.000 0.280 707 A C 0.424 177.987 177.584 -0.035 0.000 1.331 707 A CA -0.492 51.566 52.037 0.034 0.000 0.935 707 A CB -0.296 18.974 19.000 0.451 0.000 1.082 707 A HN 0.415 nan 8.150 nan 0.000 0.525 708 D N 1.434 121.864 120.400 0.050 0.000 2.346 708 D HA -0.008 4.633 4.640 0.000 0.000 0.260 708 D C 0.318 176.643 176.300 0.041 0.000 1.252 708 D CA 0.166 54.304 54.000 0.230 0.000 0.895 708 D CB 0.763 41.857 40.800 0.491 0.000 1.097 708 D HN 0.539 nan 8.370 nan 0.000 0.489 709 D N 2.655 123.140 120.400 0.143 0.000 2.333 709 D HA -0.135 4.505 4.640 0.000 0.000 0.208 709 D C 1.001 177.386 176.300 0.141 0.000 0.984 709 D CA -0.050 53.998 54.000 0.081 0.000 0.873 709 D CB 0.285 41.125 40.800 0.067 0.000 0.935 709 D HN 0.250 nan 8.370 nan 0.000 0.521 710 N N 0.946 119.817 118.700 0.284 0.000 2.202 710 N HA -0.057 4.683 4.740 0.000 0.000 0.191 710 N C 0.008 175.559 175.510 0.069 0.000 1.054 710 N CA 0.634 53.884 53.050 0.333 0.000 0.877 710 N CB 0.343 38.971 38.487 0.235 0.000 1.057 710 N HN -0.088 nan 8.380 nan 0.000 0.456 711 V N 3.023 123.014 119.914 0.128 0.000 2.288 711 V HA 0.178 4.298 4.120 0.000 0.000 0.266 711 V C -0.495 175.740 176.094 0.236 0.000 1.048 711 V CA -0.364 62.024 62.300 0.147 0.000 0.842 711 V CB -0.523 31.424 31.823 0.206 0.000 1.064 711 V HN 0.294 nan 8.190 nan 0.000 0.472 712 H N 3.110 122.215 119.070 0.059 0.000 3.038 712 H HA -0.063 4.493 4.556 0.000 0.000 0.338 712 H C 0.818 176.074 175.328 -0.121 0.000 1.041 712 H CA -0.031 55.974 56.048 -0.071 0.000 1.394 712 H CB 0.731 30.347 29.762 -0.243 0.000 1.357 712 H HN 0.601 nan 8.280 nan 0.000 0.600 713 F N 2.109 121.921 119.950 -0.230 0.000 2.236 713 F HA -0.279 4.248 4.527 0.000 0.000 0.302 713 F C 2.580 178.128 175.800 -0.419 0.000 1.073 713 F CA 1.734 59.378 58.000 -0.593 0.000 1.336 713 F CB -0.213 38.594 39.000 -0.322 0.000 1.040 713 F HN 0.671 nan 8.300 nan 0.000 0.507 714 Q N 0.080 119.749 119.800 -0.219 0.000 2.112 714 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 714 Q C 2.037 177.807 176.000 -0.383 0.000 0.987 714 Q CA 2.044 57.659 55.803 -0.313 0.000 0.858 714 Q CB -0.428 28.081 28.738 -0.382 0.000 0.905 714 Q HN 0.520 nan 8.270 nan 0.000 0.420 715 Q N 0.139 119.768 119.800 -0.285 0.000 2.062 715 Q HA -0.162 4.178 4.340 0.000 0.000 0.209 715 Q C 2.282 178.190 176.000 -0.153 0.000 0.996 715 Q CA 2.023 57.784 55.803 -0.069 0.000 0.859 715 Q CB -0.314 28.456 28.738 0.054 0.000 0.920 715 Q HN 0.381 nan 8.270 nan 0.000 0.415 716 S N 0.434 115.915 115.700 -0.365 0.000 2.461 716 S HA 0.037 4.507 4.470 0.000 0.000 0.228 716 S C 1.902 176.243 174.600 -0.432 0.000 1.005 716 S CA 0.630 58.608 58.200 -0.369 0.000 0.942 716 S CB -0.011 62.938 63.200 -0.418 0.000 0.776 716 S HN 0.459 nan 8.310 nan 0.000 0.514 717 A N 0.978 123.472 122.820 -0.543 0.000 2.067 717 A HA -0.049 4.271 4.320 0.000 0.000 0.219 717 A C 2.086 179.563 177.584 -0.179 0.000 1.158 717 A CA 0.888 52.722 52.037 -0.339 0.000 0.661 717 A CB -0.209 18.638 19.000 -0.256 0.000 0.801 717 A HN 0.318 nan 8.150 nan 0.000 0.452 718 Q N -0.622 119.088 119.800 -0.150 0.000 2.302 718 Q HA 0.142 4.483 4.340 0.000 0.000 0.202 718 Q C 1.995 177.939 176.000 -0.093 0.000 0.936 718 Q CA 0.642 56.409 55.803 -0.060 0.000 0.886 718 Q CB -0.150 28.632 28.738 0.074 0.000 0.986 718 Q HN 0.750 nan 8.270 nan 0.000 0.487 719 I N 1.167 121.656 120.570 -0.135 0.000 2.286 719 I HA -0.241 3.929 4.170 0.000 0.000 0.245 719 I C 2.393 178.341 176.117 -0.282 0.000 1.104 719 I CA 1.365 62.546 61.300 -0.199 0.000 1.397 719 I CB -0.248 37.653 38.000 -0.165 0.000 1.072 719 I HN 0.164 nan 8.210 nan 0.000 0.417 720 S N 0.622 116.186 115.700 -0.227 0.000 2.383 720 S HA -0.244 4.226 4.470 0.000 0.000 0.227 720 S C 2.007 176.569 174.600 -0.064 0.000 1.026 720 S CA 1.167 59.264 58.200 -0.171 0.000 0.981 720 S CB -0.350 62.885 63.200 0.058 0.000 0.818 720 S HN 0.341 nan 8.310 nan 0.000 0.472 721 K N 1.619 121.981 120.400 -0.063 0.000 2.057 721 K HA 0.116 4.436 4.320 0.000 0.000 0.206 721 K C 2.338 178.909 176.600 -0.047 0.000 1.050 721 K CA 1.027 57.297 56.287 -0.028 0.000 0.935 721 K CB -0.631 31.850 32.500 -0.031 0.000 0.715 721 K HN 0.431 nan 8.250 nan 0.000 0.439 722 A N 0.998 123.760 122.820 -0.096 0.000 1.902 722 A HA -0.126 4.194 4.320 0.000 0.000 0.217 722 A C 2.040 179.550 177.584 -0.124 0.000 1.181 722 A CA 1.321 53.295 52.037 -0.105 0.000 0.623 722 A CB -0.634 18.285 19.000 -0.135 0.000 0.818 722 A HN 0.317 nan 8.150 nan 0.000 0.443 723 L N -0.599 120.496 121.223 -0.213 0.000 2.275 723 L HA -0.103 4.237 4.340 0.000 0.000 0.215 723 L C 2.238 179.111 176.870 0.004 0.000 1.119 723 L CA 0.539 55.250 54.840 -0.216 0.000 0.790 723 L CB -0.283 41.450 42.059 -0.545 0.000 0.919 723 L HN 0.242 nan 8.230 nan 0.000 0.443 724 V N -0.781 119.164 119.914 0.052 0.000 2.788 724 V HA -0.156 3.965 4.120 0.000 0.000 0.251 724 V C 1.802 177.927 176.094 0.051 0.000 1.068 724 V CA 1.296 63.660 62.300 0.106 0.000 1.090 724 V CB -0.277 31.613 31.823 0.112 0.000 0.710 724 V HN 0.387 nan 8.190 nan 0.000 0.467 725 D N -0.058 120.353 120.400 0.018 0.000 2.234 725 D HA -0.055 4.585 4.640 0.000 0.000 0.205 725 D C 1.951 178.259 176.300 0.014 0.000 0.962 725 D CA 0.920 54.926 54.000 0.011 0.000 0.855 725 D CB 0.297 41.095 40.800 -0.003 0.000 0.951 725 D HN 0.333 nan 8.370 nan 0.000 0.500 726 V N -0.282 119.639 119.914 0.011 0.000 3.354 726 V HA 0.177 4.297 4.120 0.000 0.000 0.258 726 V C 1.382 177.500 176.094 0.040 0.000 1.159 726 V CA 0.863 63.175 62.300 0.020 0.000 1.125 726 V CB 0.189 32.018 31.823 0.010 0.000 0.774 726 V HN 0.361 nan 8.190 nan 0.000 0.464 727 G N 0.682 109.515 108.800 0.054 0.000 2.203 727 G HA2 -0.176 3.784 3.960 0.000 0.000 0.231 727 G HA3 -0.176 3.784 3.960 0.000 0.000 0.231 727 G C -0.145 174.815 174.900 0.100 0.000 1.058 727 G CA 0.063 45.206 45.100 0.071 0.000 0.781 727 G HN 0.348 nan 8.290 nan 0.000 0.496 728 V N 0.677 120.670 119.914 0.131 0.000 2.398 728 V HA 0.519 4.639 4.120 0.000 0.000 0.286 728 V C 0.315 176.602 176.094 0.322 0.000 1.026 728 V CA -0.398 62.015 62.300 0.187 0.000 0.868 728 V CB 1.765 33.677 31.823 0.148 0.000 0.982 728 V HN 0.479 nan 8.190 nan 0.000 0.443 729 D N 4.184 124.745 120.400 0.269 0.000 2.264 729 D HA 0.612 5.253 4.640 0.000 0.000 0.249 729 D C -0.579 175.951 176.300 0.382 0.000 1.070 729 D CA 0.088 54.224 54.000 0.227 0.000 0.912 729 D CB 0.902 41.767 40.800 0.108 0.000 1.193 729 D HN 0.329 nan 8.370 nan 0.000 0.427 730 F N -0.421 119.593 119.950 0.108 0.000 2.831 730 F HA 0.473 5.000 4.527 0.000 0.000 0.318 730 F C -1.529 174.317 175.800 0.076 0.000 1.174 730 F CA -1.166 56.916 58.000 0.136 0.000 0.918 730 F CB 0.624 39.733 39.000 0.181 0.000 1.364 730 F HN 0.073 nan 8.300 nan 0.000 0.475 731 Q N 1.332 121.210 119.800 0.129 0.000 2.256 731 Q HA 0.798 5.138 4.340 0.000 0.000 0.257 731 Q C -0.770 175.232 176.000 0.003 0.000 0.936 731 Q CA -0.635 55.156 55.803 -0.019 0.000 0.903 731 Q CB 1.881 30.610 28.738 -0.015 0.000 1.263 731 Q HN 1.023 nan 8.270 nan 0.000 0.440 732 A N 2.113 124.906 122.820 -0.045 0.000 2.454 732 A HA 0.870 5.190 4.320 0.000 0.000 0.302 732 A C -1.169 176.382 177.584 -0.055 0.000 1.079 732 A CA -0.595 51.454 52.037 0.019 0.000 0.731 732 A CB 1.787 20.845 19.000 0.096 0.000 1.299 732 A HN 0.596 nan 8.150 nan 0.000 0.413 733 M N 1.860 121.414 119.600 -0.076 0.000 2.310 733 M HA 0.485 4.965 4.480 0.000 0.000 0.242 733 M C -1.823 174.332 176.300 -0.241 0.000 1.000 733 M CA -0.754 54.350 55.300 -0.326 0.000 0.970 733 M CB 0.803 33.129 32.600 -0.457 0.000 2.191 733 M HN 0.914 nan 8.290 nan 0.000 0.470 734 W N 4.412 125.535 121.300 -0.294 0.000 2.497 734 W HA 0.813 5.473 4.660 0.000 0.000 0.359 734 W C -1.928 174.289 176.519 -0.503 0.000 1.131 734 W CA -0.709 56.541 57.345 -0.157 0.000 1.280 734 W CB 0.524 29.968 29.460 -0.026 0.000 1.319 734 W HN 0.600 nan 8.180 nan 0.000 0.626 735 Y N 2.121 122.514 120.300 0.156 0.000 2.402 735 Y HA 0.272 4.822 4.550 0.000 0.000 0.325 735 Y C 0.647 176.617 175.900 0.117 0.000 1.009 735 Y CA -1.270 56.830 58.100 -0.000 0.000 1.278 735 Y CB 1.309 39.766 38.460 -0.004 0.000 1.105 735 Y HN 0.647 nan 8.280 nan 0.000 0.476 736 T N 0.095 114.783 114.554 0.223 0.000 2.902 736 T HA 0.088 4.438 4.350 0.000 0.000 0.301 736 T C 0.450 175.188 174.700 0.062 0.000 1.012 736 T CA 0.261 62.434 62.100 0.120 0.000 1.151 736 T CB 0.298 69.158 68.868 -0.013 0.000 0.946 736 T HN 0.756 nan 8.240 nan 0.000 0.542 737 D N 0.272 120.681 120.400 0.015 0.000 3.059 737 D HA -0.121 4.519 4.640 0.000 0.000 0.213 737 D C -0.008 176.378 176.300 0.143 0.000 1.144 737 D CA 1.212 55.132 54.000 -0.134 0.000 0.975 737 D CB -0.710 39.783 40.800 -0.511 0.000 1.125 737 D HN 0.736 nan 8.370 nan 0.000 0.412 738 E N 1.198 121.515 120.200 0.195 0.000 2.301 738 E HA 0.230 4.580 4.350 0.000 0.000 0.275 738 E C 0.737 177.510 176.600 0.289 0.000 1.030 738 E CA -0.247 56.295 56.400 0.236 0.000 0.852 738 E CB 1.099 30.929 29.700 0.217 0.000 1.060 738 E HN 0.351 nan 8.360 nan 0.000 0.401 739 D N 0.312 120.899 120.400 0.311 0.000 2.511 739 D HA -0.025 4.616 4.640 0.000 0.000 0.276 739 D C 1.077 177.605 176.300 0.380 0.000 1.220 739 D CA -0.312 53.905 54.000 0.362 0.000 1.077 739 D CB 0.171 41.209 40.800 0.397 0.000 1.126 739 D HN 0.466 nan 8.370 nan 0.000 0.583 740 H N -0.932 118.335 119.070 0.328 0.000 2.426 740 H HA -0.049 4.507 4.556 0.000 0.000 0.298 740 H C 1.968 177.570 175.328 0.456 0.000 1.107 740 H CA 2.605 58.871 56.048 0.363 0.000 1.298 740 H CB -0.502 29.465 29.762 0.342 0.000 1.377 740 H HN 0.539 nan 8.280 nan 0.000 0.519 741 G N 0.044 109.026 108.800 0.302 0.000 2.484 741 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 741 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 741 G C 0.836 175.903 174.900 0.279 0.000 1.130 741 G CA 0.474 45.671 45.100 0.161 0.000 0.784 741 G HN 0.592 nan 8.290 nan 0.000 0.543 742 I N -0.251 120.505 120.570 0.311 0.000 6.572 742 I HA -0.321 3.849 4.170 0.000 0.000 0.126 742 I C 1.538 177.782 176.117 0.213 0.000 1.771 742 I CA 0.163 61.605 61.300 0.236 0.000 2.241 742 I CB -1.337 36.827 38.000 0.274 0.000 3.401 742 I HN 0.276 nan 8.210 nan 0.000 0.227 743 A N 0.631 123.538 122.820 0.145 0.000 2.387 743 A HA 0.306 4.626 4.320 0.000 0.000 0.234 743 A C 1.191 178.797 177.584 0.036 0.000 1.253 743 A CA 0.555 52.626 52.037 0.057 0.000 0.894 743 A CB 0.074 19.063 19.000 -0.018 0.000 0.963 743 A HN 0.636 nan 8.150 nan 0.000 0.508 744 S N -0.424 115.322 115.700 0.076 0.000 2.573 744 S HA 0.123 4.593 4.470 0.000 0.000 0.277 744 S C 1.316 175.956 174.600 0.065 0.000 1.346 744 S CA 0.407 58.647 58.200 0.066 0.000 1.034 744 S CB 0.944 64.190 63.200 0.077 0.000 0.879 744 S HN 0.583 nan 8.310 nan 0.000 0.528 745 S N 2.126 117.854 115.700 0.047 0.000 2.368 745 S HA -0.209 4.261 4.470 0.000 0.000 0.226 745 S C 2.071 176.719 174.600 0.081 0.000 1.044 745 S CA 2.563 60.793 58.200 0.049 0.000 1.062 745 S CB -1.680 61.537 63.200 0.029 0.000 0.931 745 S HN 1.070 nan 8.310 nan 0.000 0.440 746 T N -0.058 114.533 114.554 0.062 0.000 2.732 746 T HA 0.206 4.556 4.350 0.000 0.000 0.261 746 T C 2.068 176.808 174.700 0.067 0.000 1.040 746 T CA 1.346 63.483 62.100 0.062 0.000 1.145 746 T CB -1.160 67.734 68.868 0.044 0.000 0.866 746 T HN 0.501 nan 8.240 nan 0.000 0.427 747 A N 1.536 124.366 122.820 0.017 0.000 1.986 747 A HA -0.189 4.131 4.320 0.000 0.000 0.220 747 A C 2.201 179.717 177.584 -0.113 0.000 1.171 747 A CA 2.303 54.263 52.037 -0.128 0.000 0.640 747 A CB -1.258 17.619 19.000 -0.205 0.000 0.811 747 A HN 0.790 nan 8.150 nan 0.000 0.451 748 H N -0.160 118.881 119.070 -0.050 0.000 2.293 748 H HA -0.100 4.456 4.556 0.000 0.000 0.300 748 H C 2.118 177.508 175.328 0.103 0.000 1.082 748 H CA 2.250 58.326 56.048 0.047 0.000 1.308 748 H CB -0.261 29.527 29.762 0.044 0.000 1.375 748 H HN 0.585 nan 8.280 nan 0.000 0.495 749 Q N -1.006 118.785 119.800 -0.015 0.000 2.226 749 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 749 Q C 2.074 178.061 176.000 -0.021 0.000 0.975 749 Q CA 1.249 57.007 55.803 -0.077 0.000 0.866 749 Q CB -0.118 28.613 28.738 -0.012 0.000 0.915 749 Q HN 0.635 nan 8.270 nan 0.000 0.440 750 H N 0.990 120.028 119.070 -0.053 0.000 2.333 750 H HA -0.022 4.535 4.556 0.000 0.000 0.302 750 H C 2.000 177.329 175.328 0.003 0.000 1.075 750 H CA 1.117 57.166 56.048 0.002 0.000 1.348 750 H CB -0.018 29.782 29.762 0.063 0.000 1.393 750 H HN 0.279 nan 8.280 nan 0.000 0.509 751 I N 0.272 120.861 120.570 0.032 0.000 2.226 751 I HA -0.327 3.843 4.170 0.000 0.000 0.245 751 I C 1.647 177.573 176.117 -0.318 0.000 1.100 751 I CA 1.337 62.585 61.300 -0.087 0.000 1.374 751 I CB -0.294 37.487 38.000 -0.365 0.000 1.057 751 I HN 0.146 nan 8.210 nan 0.000 0.413 752 Y N 0.754 120.867 120.300 -0.312 0.000 2.509 752 Y HA -0.141 4.409 4.550 0.000 0.000 0.293 752 Y C 2.581 178.310 175.900 -0.285 0.000 1.133 752 Y CA 1.497 59.316 58.100 -0.469 0.000 1.283 752 Y CB -0.443 37.723 38.460 -0.490 0.000 1.001 752 Y HN 0.163 nan 8.280 nan 0.000 0.555 753 T N -2.206 112.282 114.554 -0.110 0.000 2.937 753 T HA -0.134 4.216 4.350 0.000 0.000 0.260 753 T C 1.472 176.080 174.700 -0.153 0.000 1.051 753 T CA 1.327 63.327 62.100 -0.167 0.000 1.141 753 T CB -0.260 68.516 68.868 -0.153 0.000 0.879 753 T HN 0.360 nan 8.240 nan 0.000 0.459 754 H N 0.935 119.901 119.070 -0.173 0.000 2.389 754 H HA 0.181 4.738 4.556 0.000 0.000 0.299 754 H C 2.116 177.444 175.328 -0.000 0.000 1.081 754 H CA 1.400 57.420 56.048 -0.046 0.000 1.345 754 H CB -0.192 29.517 29.762 -0.087 0.000 1.393 754 H HN 0.227 nan 8.280 nan 0.000 0.520 755 M N -0.960 118.605 119.600 -0.058 0.000 2.132 755 M HA -0.154 4.326 4.480 0.000 0.000 0.263 755 M C 2.416 178.855 176.300 0.231 0.000 1.065 755 M CA 1.546 56.816 55.300 -0.049 0.000 1.122 755 M CB 0.068 32.389 32.600 -0.466 0.000 1.365 755 M HN 0.167 nan 8.290 nan 0.000 0.411 756 S N -0.692 115.161 115.700 0.256 0.000 2.368 756 S HA -0.155 4.316 4.470 0.000 0.000 0.225 756 S C 1.711 176.391 174.600 0.134 0.000 1.030 756 S CA 1.002 59.407 58.200 0.342 0.000 0.999 756 S CB -0.582 62.812 63.200 0.322 0.000 0.844 756 S HN 0.457 nan 8.310 nan 0.000 0.459 757 H N -0.092 119.050 119.070 0.120 0.000 2.352 757 H HA -0.056 4.500 4.556 0.000 0.000 0.299 757 H C 1.988 177.328 175.328 0.021 0.000 1.097 757 H CA 1.370 57.442 56.048 0.041 0.000 1.311 757 H CB -0.775 28.972 29.762 -0.026 0.000 1.377 757 H HN 0.441 nan 8.280 nan 0.000 0.504 758 F N 1.279 121.222 119.950 -0.011 0.000 2.075 758 F HA -0.187 4.340 4.527 0.000 0.000 0.297 758 F C 2.328 178.075 175.800 -0.087 0.000 1.113 758 F CA 0.894 58.851 58.000 -0.071 0.000 1.218 758 F CB -0.352 38.581 39.000 -0.112 0.000 0.984 758 F HN -0.049 nan 8.300 nan 0.000 0.472 759 I N 1.683 122.235 120.570 -0.029 0.000 2.142 759 I HA -0.294 3.876 4.170 0.000 0.000 0.240 759 I C 2.373 178.220 176.117 -0.450 0.000 1.078 759 I CA 1.883 62.987 61.300 -0.326 0.000 1.343 759 I CB -1.474 36.428 38.000 -0.164 0.000 1.046 759 I HN 0.307 nan 8.210 nan 0.000 0.405 760 K N 0.832 121.144 120.400 -0.147 0.000 2.365 760 K HA -0.176 4.144 4.320 0.000 0.000 0.199 760 K C 1.821 178.400 176.600 -0.034 0.000 1.045 760 K CA 0.799 57.067 56.287 -0.032 0.000 0.962 760 K CB -0.320 32.222 32.500 0.070 0.000 0.759 760 K HN 0.412 nan 8.250 nan 0.000 0.469 761 Q N 1.615 121.350 119.800 -0.108 0.000 2.137 761 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 761 Q C 2.060 177.965 176.000 -0.159 0.000 0.960 761 Q CA 1.447 57.189 55.803 -0.102 0.000 0.847 761 Q CB -0.307 28.364 28.738 -0.111 0.000 0.915 761 Q HN 0.436 nan 8.270 nan 0.000 0.448 762 c N 0.258 118.657 118.600 -0.335 0.000 2.450 762 c HA -0.009 4.561 4.570 0.000 0.000 0.279 762 c C 2.318 176.397 174.090 -0.018 0.000 1.335 762 c CA 0.228 56.371 56.329 -0.310 0.000 1.749 762 c CB -1.246 40.907 42.510 -0.595 0.000 1.963 762 c HN 0.530 nan 8.230 nan 0.000 0.501 763 F N 1.362 121.264 119.950 -0.079 0.000 2.262 763 F HA 0.229 4.756 4.527 0.000 0.000 0.292 763 F C 2.053 177.834 175.800 -0.032 0.000 1.081 763 F CA 0.468 58.443 58.000 -0.042 0.000 1.355 763 F CB -1.358 37.623 39.000 -0.032 0.000 1.069 763 F HN 0.075 nan 8.300 nan 0.000 0.506 764 S N 0.000 115.800 115.700 0.167 0.000 2.498 764 S HA 0.000 4.470 4.470 0.000 0.000 0.327 764 S CA 0.000 58.252 58.200 0.087 0.000 1.107 764 S CB 0.000 63.239 63.200 0.065 0.000 0.593 764 S HN 0.000 nan 8.310 nan 0.000 0.517