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 3kv6_1_A DATA FIRST_RESID 33 DATA SEQUENCE PPPPPVYCVC RQPYDVNRFM IECDICKDWF HGSCVGVEEH HAVDIDLYHC DATA SEQUENCE PNCAVLHGSS LMKKRRNWHR HDYTEIDDGS KPVQAGTRTF IKELRSRVFP DATA SEQUENCE SADEIIIKMH GSQLTQRYLE KHGFDVPIMV PKLDDLGLRL PSPTFSVMDV DATA SEQUENCE ERYVGGDKVI DVIDVARQAD SKMTLHNYVK YFMNPNRPKV LNVISLEFSD DATA SEQUENCE TKMSELVEVP DIAKKLSWVE NYWPDDSVFP KPFVQKYCLM GVQDSYTDFH DATA SEQUENCE IDFGGTSVWY HVLWGEKIFY LIKPTDENLA RYESWSSSVT QSEVFFGDKV DATA SEQUENCE DKCYKCVVKQ GHTLFVPTGW IHAVLTSQDC MAFGGNFLHN LNIGMQLRCY DATA SEQUENCE EMEKRLKTPD LFKFPFFEAI CWFVAKNLLE TLKELREDGF QPQTYLVQGV DATA SEQUENCE KALHTALKLW MKKELVSEHA FEIPDNVRPG HLIKELSKVI RAIEEEN 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.288 177.300 -0.020 0.000 1.155 33 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 33 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 34 P HA 0.239 nan 4.420 nan 0.000 0.264 34 P C -2.035 175.245 177.300 -0.034 0.000 1.193 34 P CA -0.287 62.795 63.100 -0.030 0.000 0.763 34 P CB 0.120 31.802 31.700 -0.030 0.000 0.810 35 P HA 0.142 nan 4.420 nan 0.000 0.271 35 P C -2.338 174.926 177.300 -0.060 0.000 1.216 35 P CA -1.144 61.926 63.100 -0.049 0.000 0.771 35 P CB -0.181 31.485 31.700 -0.057 0.000 0.864 36 P HA 0.073 nan 4.420 nan 0.000 0.262 36 P C -2.208 175.040 177.300 -0.088 0.000 1.182 36 P CA -0.844 62.228 63.100 -0.048 0.000 0.761 36 P CB -0.624 31.059 31.700 -0.028 0.000 0.795 37 P HA 0.045 nan 4.420 nan 0.000 0.269 37 P C -0.153 177.009 177.300 -0.230 0.000 1.252 37 P CA 0.144 63.128 63.100 -0.195 0.000 0.780 37 P CB 0.460 32.107 31.700 -0.087 0.000 0.829 38 V N 2.302 121.963 119.914 -0.423 0.000 3.074 38 V HA 0.705 4.832 4.120 0.012 0.000 0.314 38 V C -0.949 174.731 176.094 -0.690 0.000 1.117 38 V CA -0.984 61.135 62.300 -0.302 0.000 1.014 38 V CB 1.806 33.551 31.823 -0.130 0.000 1.057 38 V HN 0.376 nan 8.190 nan 0.000 0.438 39 Y N -0.403 119.856 120.300 -0.068 0.000 2.705 39 Y HA 0.734 5.291 4.550 0.012 0.000 0.332 39 Y C 0.460 176.244 175.900 -0.195 0.000 1.157 39 Y CA -0.048 57.949 58.100 -0.172 0.000 1.091 39 Y CB 1.102 39.446 38.460 -0.194 0.000 1.301 39 Y HN 1.301 nan 8.280 nan 0.000 0.488 40 C N -0.230 118.932 119.300 -0.231 0.000 0.168 40 C HA -0.214 4.253 4.460 0.012 0.000 0.017 40 C C 1.938 176.946 174.990 0.030 0.000 0.171 40 C CA 0.291 59.155 59.018 -0.255 0.000 0.499 40 C CB -1.190 26.481 27.740 -0.115 0.000 3.212 40 C HN 1.207 nan 8.230 nan 0.000 1.118 41 V N 1.284 121.348 119.914 0.251 0.000 2.688 41 V HA -0.145 3.982 4.120 0.012 0.000 0.256 41 V C 2.133 178.322 176.094 0.159 0.000 1.084 41 V CA 2.540 64.978 62.300 0.229 0.000 1.103 41 V CB -1.894 30.087 31.823 0.264 0.000 0.688 41 V HN 1.563 nan 8.190 nan 0.000 0.480 42 C N -0.718 118.689 119.300 0.179 0.000 2.576 42 C HA 0.395 4.862 4.460 0.012 0.000 0.267 42 C C 1.294 176.354 174.990 0.116 0.000 1.364 42 C CA -1.010 58.099 59.018 0.153 0.000 1.723 42 C CB -1.631 26.226 27.740 0.196 0.000 1.778 42 C HN 0.621 nan 8.230 nan 0.000 0.572 43 R N 0.595 121.145 120.500 0.084 0.000 3.109 43 R HA -0.207 4.139 4.340 0.012 0.000 0.241 43 R C -0.164 176.172 176.300 0.060 0.000 0.882 43 R CA 1.164 57.285 56.100 0.034 0.000 0.604 43 R CB -1.701 28.607 30.300 0.014 0.000 1.040 43 R HN 0.862 nan 8.270 nan 0.000 0.480 44 Q N 1.038 120.913 119.800 0.124 0.000 2.301 44 Q HA 0.540 4.887 4.340 0.012 0.000 0.267 44 Q C -2.318 173.797 176.000 0.191 0.000 1.035 44 Q CA -2.041 53.856 55.803 0.157 0.000 0.856 44 Q CB 1.811 30.687 28.738 0.230 0.000 1.337 44 Q HN -0.004 nan 8.270 nan 0.000 0.450 45 P HA -0.020 nan 4.420 nan 0.000 0.274 45 P C -1.102 176.384 177.300 0.309 0.000 1.231 45 P CA -0.116 63.111 63.100 0.211 0.000 0.790 45 P CB 0.330 32.107 31.700 0.128 0.000 0.951 46 Y N 1.559 121.998 120.300 0.230 0.000 2.717 46 Y HA -0.001 4.556 4.550 0.012 0.000 0.330 46 Y C 0.399 176.365 175.900 0.110 0.000 1.217 46 Y CA 0.315 58.492 58.100 0.128 0.000 1.506 46 Y CB 0.269 38.716 38.460 -0.021 0.000 1.268 46 Y HN 0.286 nan 8.280 nan 0.000 0.561 47 D N 5.884 126.002 120.400 -0.471 0.000 2.505 47 D HA 0.050 4.697 4.640 0.012 0.000 0.250 47 D C 0.008 175.820 176.300 -0.813 0.000 1.164 47 D CA -0.359 53.372 54.000 -0.448 0.000 0.870 47 D CB 1.847 42.584 40.800 -0.106 0.000 1.160 47 D HN 0.522 nan 8.370 nan 0.000 0.549 48 V N 4.383 123.812 119.914 -0.807 0.000 3.078 48 V HA -0.067 4.060 4.120 0.012 0.000 0.265 48 V C 0.997 177.008 176.094 -0.138 0.000 1.122 48 V CA 1.178 63.187 62.300 -0.485 0.000 1.141 48 V CB -0.388 31.325 31.823 -0.184 0.000 0.735 48 V HN 0.509 nan 8.190 nan 0.000 0.498 49 N N 0.709 119.337 118.700 -0.120 0.000 2.322 49 N HA 0.139 4.886 4.740 0.012 0.000 0.194 49 N C 0.302 175.823 175.510 0.018 0.000 1.126 49 N CA 0.157 53.190 53.050 -0.028 0.000 0.845 49 N CB 0.278 38.748 38.487 -0.028 0.000 0.976 49 N HN 0.507 nan 8.380 nan 0.000 0.475 50 R N 0.246 120.769 120.500 0.038 0.000 2.599 50 R HA 0.251 4.598 4.340 0.012 0.000 0.295 50 R C -0.851 175.562 176.300 0.188 0.000 0.963 50 R CA -0.840 55.333 56.100 0.122 0.000 0.883 50 R CB 1.592 31.970 30.300 0.129 0.000 1.171 50 R HN -0.073 nan 8.270 nan 0.000 0.450 51 F N 4.231 124.217 119.950 0.060 0.000 2.543 51 F HA 0.219 4.753 4.527 0.012 0.000 0.375 51 F C -0.498 175.316 175.800 0.024 0.000 1.075 51 F CA 0.515 58.522 58.000 0.012 0.000 1.225 51 F CB 0.356 39.345 39.000 -0.018 0.000 1.099 51 F HN 0.349 nan 8.300 nan 0.000 0.561 52 M N 7.464 126.522 119.600 -0.903 0.000 2.619 52 M HA 0.493 4.980 4.480 0.012 0.000 0.297 52 M C -1.419 174.169 176.300 -1.186 0.000 1.229 52 M CA -0.923 53.846 55.300 -0.887 0.000 0.860 52 M CB 2.652 34.969 32.600 -0.472 0.000 1.741 52 M HN 0.631 nan 8.290 nan 0.000 0.462 53 I N 0.568 120.620 120.570 -0.864 0.000 2.647 53 I HA 0.364 4.541 4.170 0.012 0.000 0.295 53 I C -0.957 174.909 176.117 -0.418 0.000 1.078 53 I CA -0.386 60.483 61.300 -0.718 0.000 1.048 53 I CB 2.194 39.737 38.000 -0.762 0.000 1.239 53 I HN 0.716 nan 8.210 nan 0.000 0.421 54 E N 6.088 126.110 120.200 -0.296 0.000 2.249 54 E HA 0.184 4.541 4.350 0.012 0.000 0.280 54 E C -1.306 175.509 176.600 0.360 0.000 1.016 54 E CA -0.591 55.862 56.400 0.087 0.000 0.830 54 E CB 1.449 31.221 29.700 0.120 0.000 1.081 54 E HN 0.694 nan 8.360 nan 0.000 0.395 55 C N 4.753 124.374 119.300 0.535 0.000 2.394 55 C HA 0.127 4.594 4.460 0.012 0.000 0.362 55 C C 1.367 176.502 174.990 0.242 0.000 1.268 55 C CA -0.297 58.981 59.018 0.434 0.000 1.828 55 C CB -0.474 27.500 27.740 0.390 0.000 2.442 55 C HN 0.980 nan 8.230 nan 0.000 0.549 56 D N 3.385 123.894 120.400 0.182 0.000 2.310 56 D HA -0.114 4.533 4.640 0.012 0.000 0.212 56 D C 1.510 177.812 176.300 0.002 0.000 0.965 56 D CA 1.340 55.407 54.000 0.111 0.000 0.879 56 D CB 0.189 41.073 40.800 0.140 0.000 0.921 56 D HN 0.615 nan 8.370 nan 0.000 0.510 57 I N 0.507 121.016 120.570 -0.103 0.000 2.368 57 I HA -0.080 4.097 4.170 0.012 0.000 0.238 57 I C 2.472 178.526 176.117 -0.106 0.000 1.076 57 I CA 0.637 61.792 61.300 -0.241 0.000 1.397 57 I CB -1.432 36.244 38.000 -0.541 0.000 1.141 57 I HN 0.374 nan 8.210 nan 0.000 0.430 58 C N -0.029 119.260 119.300 -0.018 0.000 2.618 58 C HA 0.250 4.717 4.460 0.012 0.000 0.264 58 C C 1.300 176.344 174.990 0.091 0.000 1.334 58 C CA -0.464 58.584 59.018 0.050 0.000 1.731 58 C CB -0.474 27.333 27.740 0.111 0.000 1.852 58 C HN 0.504 nan 8.230 nan 0.000 0.566 59 K N 0.517 120.995 120.400 0.130 0.000 3.407 59 K HA -0.188 4.139 4.320 0.012 0.000 0.312 59 K C -0.263 176.438 176.600 0.168 0.000 1.302 59 K CA 1.576 57.948 56.287 0.142 0.000 0.931 59 K CB -2.006 30.534 32.500 0.066 0.000 1.257 59 K HN 0.747 nan 8.250 nan 0.000 0.454 60 D N -1.130 119.399 120.400 0.214 0.000 2.423 60 D HA 0.374 5.020 4.640 0.012 0.000 0.255 60 D C -0.319 176.113 176.300 0.220 0.000 1.174 60 D CA -0.154 53.903 54.000 0.096 0.000 1.008 60 D CB 0.445 41.194 40.800 -0.085 0.000 1.101 60 D HN -0.007 nan 8.370 nan 0.000 0.516 61 W N 0.564 121.657 121.300 -0.345 0.000 2.666 61 W HA 0.481 5.148 4.660 0.012 0.000 0.334 61 W C -0.807 175.304 176.519 -0.680 0.000 1.051 61 W CA -0.696 56.438 57.345 -0.353 0.000 1.224 61 W CB 0.689 29.893 29.460 -0.427 0.000 1.405 61 W HN 0.107 nan 8.180 nan 0.000 0.513 62 F N 0.679 120.607 119.950 -0.038 0.000 2.576 62 F HA 0.319 4.853 4.527 0.012 0.000 0.313 62 F C 0.092 175.740 175.800 -0.253 0.000 1.078 62 F CA -1.314 56.620 58.000 -0.110 0.000 0.921 62 F CB 1.259 40.270 39.000 0.018 0.000 1.232 62 F HN 0.155 nan 8.300 nan 0.000 0.459 63 H N 0.567 119.710 119.070 0.122 0.000 2.803 63 H HA 0.235 4.798 4.556 0.012 0.000 0.330 63 H C 1.218 176.558 175.328 0.019 0.000 1.057 63 H CA 0.474 56.535 56.048 0.022 0.000 1.458 63 H CB 1.194 31.009 29.762 0.090 0.000 1.470 63 H HN 0.906 nan 8.280 nan 0.000 0.560 64 G N 1.708 110.551 108.800 0.071 0.000 2.469 64 G HA2 -0.351 3.616 3.960 0.012 0.000 0.220 64 G HA3 -0.351 3.616 3.960 0.012 0.000 0.220 64 G C 1.679 176.708 174.900 0.214 0.000 1.136 64 G CA 1.087 46.299 45.100 0.186 0.000 0.759 64 G HN 0.639 nan 8.290 nan 0.000 0.562 65 S N -0.485 115.345 115.700 0.217 0.000 2.423 65 S HA -0.113 4.364 4.470 0.012 0.000 0.231 65 S C 2.241 176.941 174.600 0.165 0.000 1.014 65 S CA 1.122 59.423 58.200 0.169 0.000 0.965 65 S CB -0.604 62.670 63.200 0.124 0.000 0.785 65 S HN 0.394 nan 8.310 nan 0.000 0.495 66 C N 1.580 121.007 119.300 0.212 0.000 2.475 66 C HA 0.139 4.606 4.460 0.012 0.000 0.279 66 C C 2.532 177.639 174.990 0.194 0.000 1.322 66 C CA 0.553 59.702 59.018 0.218 0.000 1.734 66 C CB -0.902 27.028 27.740 0.317 0.000 2.005 66 C HN 0.664 nan 8.230 nan 0.000 0.495 67 V N -1.211 118.819 119.914 0.194 0.000 3.621 67 V HA 0.492 4.619 4.120 0.012 0.000 0.285 67 V C 1.196 177.378 176.094 0.147 0.000 1.346 67 V CA 0.690 63.084 62.300 0.158 0.000 1.104 67 V CB -1.069 30.851 31.823 0.162 0.000 0.913 67 V HN 0.589 nan 8.190 nan 0.000 0.432 68 G N 0.436 109.326 108.800 0.150 0.000 2.225 68 G HA2 -0.172 3.795 3.960 0.012 0.000 0.264 68 G HA3 -0.172 3.795 3.960 0.012 0.000 0.264 68 G C -0.164 174.841 174.900 0.176 0.000 1.060 68 G CA 0.242 45.432 45.100 0.150 0.000 0.833 68 G HN 0.889 nan 8.290 nan 0.000 0.498 69 V N -0.246 119.783 119.914 0.192 0.000 2.448 69 V HA 0.594 4.721 4.120 0.012 0.000 0.295 69 V C 0.274 176.522 176.094 0.257 0.000 1.025 69 V CA -0.973 61.480 62.300 0.256 0.000 0.859 69 V CB 1.879 33.779 31.823 0.129 0.000 0.988 69 V HN 0.363 nan 8.190 nan 0.000 0.431 70 E N 2.169 122.444 120.200 0.124 0.000 2.319 70 E HA 0.289 4.646 4.350 0.012 0.000 0.268 70 E C 1.010 177.307 176.600 -0.505 0.000 1.050 70 E CA -0.129 56.061 56.400 -0.351 0.000 0.878 70 E CB 1.065 30.188 29.700 -0.962 0.000 1.066 70 E HN 0.672 nan 8.360 nan 0.000 0.406 71 E N 0.720 120.473 120.200 -0.746 0.000 2.160 71 E HA -0.270 4.087 4.350 0.012 0.000 0.195 71 E C 1.315 177.592 176.600 -0.538 0.000 0.991 71 E CA 1.409 57.141 56.400 -1.113 0.000 0.810 71 E CB -0.247 28.869 29.700 -0.973 0.000 0.742 71 E HN 0.593 nan 8.360 nan 0.000 0.466 72 H N -1.553 117.303 119.070 -0.356 0.000 2.547 72 H HA 0.063 4.626 4.556 0.012 0.000 0.272 72 H C 1.331 176.602 175.328 -0.094 0.000 0.989 72 H CA 1.108 57.020 56.048 -0.227 0.000 1.214 72 H CB -0.417 29.201 29.762 -0.240 0.000 1.389 72 H HN 0.285 nan 8.280 nan 0.000 0.577 73 H N -0.169 118.635 119.070 -0.445 0.000 2.436 73 H HA 0.195 4.758 4.556 0.012 0.000 0.294 73 H C 2.316 177.619 175.328 -0.043 0.000 1.048 73 H CA 0.384 56.315 56.048 -0.196 0.000 1.353 73 H CB 0.262 29.889 29.762 -0.226 0.000 1.414 73 H HN 0.559 nan 8.280 nan 0.000 0.536 74 A N 0.581 123.449 122.820 0.079 0.000 1.948 74 A HA -0.187 4.140 4.320 0.012 0.000 0.220 74 A C 2.406 180.023 177.584 0.056 0.000 1.177 74 A CA 1.716 53.805 52.037 0.087 0.000 0.636 74 A CB -0.932 18.140 19.000 0.120 0.000 0.815 74 A HN 0.348 nan 8.150 nan 0.000 0.449 75 V N 0.044 119.983 119.914 0.042 0.000 2.970 75 V HA -0.120 4.007 4.120 0.012 0.000 0.260 75 V C 1.386 177.493 176.094 0.022 0.000 1.100 75 V CA 2.204 64.511 62.300 0.011 0.000 1.122 75 V CB -0.598 31.218 31.823 -0.013 0.000 0.721 75 V HN 0.555 nan 8.190 nan 0.000 0.483 76 D N 0.039 120.499 120.400 0.100 0.000 2.240 76 D HA 0.130 4.777 4.640 0.012 0.000 0.206 76 D C 0.885 177.249 176.300 0.106 0.000 0.963 76 D CA 0.429 54.527 54.000 0.163 0.000 0.863 76 D CB 0.191 41.129 40.800 0.231 0.000 0.973 76 D HN 0.421 nan 8.370 nan 0.000 0.501 77 I N 1.974 122.592 120.570 0.080 0.000 2.471 77 I HA -0.047 4.130 4.170 0.012 0.000 0.286 77 I C 1.458 177.602 176.117 0.045 0.000 1.079 77 I CA -0.123 61.217 61.300 0.067 0.000 1.398 77 I CB 1.089 39.151 38.000 0.103 0.000 1.403 77 I HN -0.243 nan 8.210 nan 0.000 0.530 78 D N 6.088 126.503 120.400 0.026 0.000 2.202 78 D HA 0.123 4.770 4.640 0.012 0.000 0.214 78 D C 0.191 176.507 176.300 0.027 0.000 0.967 78 D CA 1.356 55.365 54.000 0.014 0.000 0.871 78 D CB 0.400 41.201 40.800 0.000 0.000 1.020 78 D HN 0.342 nan 8.370 nan 0.000 0.474 79 L N 1.072 122.304 121.223 0.015 0.000 2.441 79 L HA 0.235 4.582 4.340 0.012 0.000 0.270 79 L C -1.202 175.690 176.870 0.036 0.000 0.973 79 L CA -1.091 53.777 54.840 0.046 0.000 0.842 79 L CB 2.069 44.151 42.059 0.038 0.000 1.239 79 L HN -0.008 nan 8.230 nan 0.000 0.406 80 Y N 3.366 123.675 120.300 0.015 0.000 2.319 80 Y HA 0.258 4.815 4.550 0.012 0.000 0.328 80 Y C -0.340 175.664 175.900 0.173 0.000 1.133 80 Y CA 0.053 58.165 58.100 0.020 0.000 1.265 80 Y CB 0.450 38.914 38.460 0.006 0.000 1.218 80 Y HN 0.433 nan 8.280 nan 0.000 0.508 81 H N 5.368 123.873 119.070 -0.942 0.000 2.589 81 H HA 0.343 4.906 4.556 0.012 0.000 0.335 81 H C -0.244 174.385 175.328 -1.166 0.000 1.019 81 H CA -1.296 54.309 56.048 -0.738 0.000 1.213 81 H CB 0.790 30.317 29.762 -0.391 0.000 1.472 81 H HN 0.915 nan 8.280 nan 0.000 0.508 82 C N 2.713 121.544 119.300 -0.780 0.000 2.656 82 C HA 0.154 4.621 4.460 0.012 0.000 0.391 82 C C -1.010 173.755 174.990 -0.374 0.000 1.300 82 C CA -1.454 57.141 59.018 -0.705 0.000 2.302 82 C CB 1.368 28.499 27.740 -1.015 0.000 2.655 82 C HN 0.617 nan 8.230 nan 0.000 0.656 83 P HA -0.184 nan 4.420 nan 0.000 0.215 83 P C 1.551 178.806 177.300 -0.075 0.000 1.163 83 P CA 2.320 65.356 63.100 -0.108 0.000 0.894 83 P CB -0.090 31.583 31.700 -0.045 0.000 0.791 84 N N -1.018 117.644 118.700 -0.063 0.000 2.043 84 N HA -0.170 4.577 4.740 0.012 0.000 0.193 84 N C 1.529 177.030 175.510 -0.015 0.000 1.037 84 N CA 1.876 54.919 53.050 -0.012 0.000 0.851 84 N CB -1.112 37.394 38.487 0.032 0.000 1.027 84 N HN 0.065 nan 8.380 nan 0.000 0.422 85 C N 0.176 119.445 119.300 -0.052 0.000 2.413 85 C HA 0.055 4.522 4.460 0.012 0.000 0.277 85 C C 2.798 177.796 174.990 0.013 0.000 1.265 85 C CA 0.656 59.656 59.018 -0.030 0.000 1.752 85 C CB -1.729 25.900 27.740 -0.184 0.000 1.998 85 C HN 0.602 nan 8.230 nan 0.000 0.489 86 A N 0.463 123.259 122.820 -0.040 0.000 2.024 86 A HA -0.115 4.212 4.320 0.012 0.000 0.220 86 A C 2.238 179.835 177.584 0.022 0.000 1.164 86 A CA 1.967 54.012 52.037 0.013 0.000 0.643 86 A CB -0.659 18.325 19.000 -0.026 0.000 0.806 86 A HN 0.405 nan 8.150 nan 0.000 0.451 87 V N -0.563 119.355 119.914 0.007 0.000 2.380 87 V HA -0.268 3.859 4.120 0.012 0.000 0.251 87 V C 2.286 178.366 176.094 -0.023 0.000 1.063 87 V CA 2.236 64.534 62.300 -0.003 0.000 1.055 87 V CB -0.514 31.307 31.823 -0.002 0.000 0.657 87 V HN 0.614 nan 8.190 nan 0.000 0.455 88 L N -2.179 119.020 121.223 -0.042 0.000 2.642 88 L HA 0.196 4.543 4.340 0.012 0.000 0.233 88 L C 1.986 178.693 176.870 -0.272 0.000 1.077 88 L CA 0.279 55.022 54.840 -0.162 0.000 0.879 88 L CB -0.094 41.822 42.059 -0.239 0.000 1.151 88 L HN 0.359 nan 8.230 nan 0.000 0.495 89 H N -0.086 118.951 119.070 -0.056 0.000 2.705 89 H HA 0.318 4.881 4.556 0.012 0.000 0.269 89 H C 0.941 176.302 175.328 0.056 0.000 0.998 89 H CA 0.759 56.776 56.048 -0.052 0.000 1.193 89 H CB 0.993 30.623 29.762 -0.221 0.000 1.485 89 H HN 0.271 nan 8.280 nan 0.000 0.521 90 G N 1.465 110.348 108.800 0.139 0.000 2.781 90 G HA2 -0.266 3.701 3.960 0.012 0.000 0.683 90 G HA3 -0.266 3.701 3.960 0.012 0.000 0.683 90 G C 0.274 175.273 174.900 0.164 0.000 1.390 90 G CA -0.100 45.069 45.100 0.117 0.000 0.850 90 G HN 0.451 nan 8.290 nan 0.000 0.557 91 S N -0.312 115.408 115.700 0.033 0.000 2.598 91 S HA 0.575 5.052 4.470 0.012 0.000 0.256 91 S C 1.101 175.559 174.600 -0.238 0.000 1.350 91 S CA 0.495 58.661 58.200 -0.057 0.000 0.984 91 S CB 0.691 63.850 63.200 -0.068 0.000 0.930 91 S HN 1.920 nan 8.310 nan 0.000 0.577 92 S N 0.458 115.963 115.700 -0.325 0.000 2.569 92 S HA 0.189 4.665 4.470 0.012 0.000 0.274 92 S C 0.074 174.443 174.600 -0.385 0.000 1.353 92 S CA -0.452 57.447 58.200 -0.501 0.000 1.023 92 S CB -0.314 62.760 63.200 -0.210 0.000 0.876 92 S HN 0.535 nan 8.310 nan 0.000 0.540 93 L N 3.052 124.048 121.223 -0.378 0.000 2.255 93 L HA 0.303 4.650 4.340 0.012 0.000 0.289 93 L C -0.044 176.774 176.870 -0.087 0.000 1.046 93 L CA -0.482 54.245 54.840 -0.188 0.000 0.816 93 L CB 0.319 42.293 42.059 -0.142 0.000 1.197 93 L HN 0.423 nan 8.230 nan 0.000 0.427 94 M N 2.499 122.070 119.600 -0.048 0.000 2.291 94 M HA 0.347 4.833 4.480 0.012 0.000 0.324 94 M C 0.097 176.417 176.300 0.034 0.000 1.148 94 M CA -0.565 54.739 55.300 0.007 0.000 1.104 94 M CB 0.828 33.438 32.600 0.017 0.000 1.483 94 M HN 0.383 nan 8.290 nan 0.000 0.467 95 K N 1.297 121.743 120.400 0.078 0.000 2.355 95 K HA 0.321 4.648 4.320 0.012 0.000 0.270 95 K C 0.327 177.020 176.600 0.155 0.000 1.003 95 K CA -0.099 56.241 56.287 0.088 0.000 0.957 95 K CB 0.166 32.695 32.500 0.048 0.000 0.939 95 K HN 0.664 nan 8.250 nan 0.000 0.482 96 K N 2.759 123.221 120.400 0.103 0.000 2.205 96 K HA 0.145 4.472 4.320 0.012 0.000 0.279 96 K C -0.204 176.479 176.600 0.140 0.000 1.027 96 K CA -0.513 55.822 56.287 0.080 0.000 0.932 96 K CB 0.816 33.330 32.500 0.023 0.000 1.032 96 K HN 0.739 nan 8.250 nan 0.000 0.466 97 R N 1.404 121.929 120.500 0.041 0.000 2.308 97 R HA 0.311 4.658 4.340 0.012 0.000 0.305 97 R C 0.021 176.247 176.300 -0.124 0.000 1.053 97 R CA -0.165 55.918 56.100 -0.029 0.000 0.957 97 R CB 0.477 30.540 30.300 -0.395 0.000 1.022 97 R HN 0.833 nan 8.270 nan 0.000 0.461 98 R N 2.163 122.605 120.500 -0.097 0.000 2.541 98 R HA 0.170 4.517 4.340 0.012 0.000 0.332 98 R C -0.235 175.975 176.300 -0.150 0.000 0.951 98 R CA -0.324 55.703 56.100 -0.121 0.000 1.136 98 R CB 0.637 30.912 30.300 -0.041 0.000 1.449 98 R HN 0.570 nan 8.270 nan 0.000 0.531 99 N N -1.040 117.549 118.700 -0.184 0.000 2.879 99 N HA 0.398 5.145 4.740 0.012 0.000 0.329 99 N C -0.378 174.994 175.510 -0.230 0.000 1.337 99 N CA -0.302 52.694 53.050 -0.092 0.000 0.844 99 N CB 1.000 39.496 38.487 0.015 0.000 1.236 99 N HN 0.066 nan 8.380 nan 0.000 0.601 100 W N -2.312 119.083 121.300 0.159 0.000 0.634 100 W HA -0.015 4.653 4.660 0.013 0.000 0.137 100 W C 0.701 177.328 176.519 0.179 0.000 0.607 100 W CA -0.185 57.240 57.345 0.133 0.000 0.348 100 W CB 0.172 29.701 29.460 0.115 0.000 0.666 100 W HN 0.629 nan 8.180 nan 0.000 0.357 101 H N -1.089 118.156 119.070 0.292 0.000 3.058 101 H HA 0.473 5.036 4.556 0.011 0.000 0.266 101 H C 0.311 175.720 175.328 0.135 0.000 1.135 101 H CA -0.036 56.131 56.048 0.197 0.000 1.174 101 H CB 0.357 30.209 29.762 0.150 0.000 1.581 101 H HN -0.218 nan 8.280 nan 0.000 0.553 102 R N 0.651 120.950 120.500 -0.335 0.000 2.711 102 R HA 0.254 4.601 4.340 0.012 0.000 0.284 102 R C 0.511 176.812 176.300 0.001 0.000 0.968 102 R CA -0.723 55.209 56.100 -0.281 0.000 0.924 102 R CB 0.967 31.030 30.300 -0.395 0.000 1.162 102 R HN 0.358 nan 8.270 nan 0.000 0.465 103 H N -0.156 118.875 119.070 -0.065 0.000 2.352 103 H HA -0.152 4.411 4.556 0.011 0.000 0.299 103 H C 0.161 175.457 175.328 -0.053 0.000 1.097 103 H CA 1.095 57.122 56.048 -0.035 0.000 1.311 103 H CB 0.408 30.138 29.762 -0.053 0.000 1.377 103 H HN 0.380 nan 8.280 nan 0.000 0.504 104 D N 0.484 120.897 120.400 0.022 0.000 2.468 104 D HA -0.060 4.587 4.640 0.012 0.000 0.218 104 D C 0.437 176.668 176.300 -0.114 0.000 1.155 104 D CA -0.649 53.277 54.000 -0.123 0.000 0.924 104 D CB -0.071 40.659 40.800 -0.116 0.000 1.029 104 D HN 0.349 nan 8.370 nan 0.000 0.515 105 Y N 1.571 121.856 120.300 -0.024 0.000 2.716 105 Y HA -0.035 4.522 4.550 0.012 0.000 0.302 105 Y C 1.771 177.620 175.900 -0.085 0.000 1.160 105 Y CA 0.911 58.974 58.100 -0.062 0.000 1.362 105 Y CB -1.128 37.300 38.460 -0.053 0.000 0.988 105 Y HN 0.253 nan 8.280 nan 0.000 0.546 106 T N -2.966 111.542 114.554 -0.078 0.000 3.051 106 T HA 0.066 4.423 4.350 0.012 0.000 0.255 106 T C 0.435 175.118 174.700 -0.029 0.000 1.085 106 T CA -0.162 61.918 62.100 -0.035 0.000 1.109 106 T CB -0.340 68.466 68.868 -0.104 0.000 0.921 106 T HN 0.480 nan 8.240 nan 0.000 0.488 107 E N 1.398 121.571 120.200 -0.045 0.000 2.481 107 E HA 0.142 4.499 4.350 0.012 0.000 0.263 107 E C 0.053 176.651 176.600 -0.004 0.000 0.992 107 E CA -0.249 56.133 56.400 -0.030 0.000 0.938 107 E CB 0.753 30.426 29.700 -0.044 0.000 0.933 107 E HN 0.491 nan 8.360 nan 0.000 0.453 108 I N 1.859 122.433 120.570 0.007 0.000 2.692 108 I HA -0.094 4.083 4.170 0.012 0.000 0.284 108 I C 0.241 176.391 176.117 0.055 0.000 1.159 108 I CA 0.087 61.398 61.300 0.019 0.000 1.423 108 I CB 0.558 38.566 38.000 0.013 0.000 1.380 108 I HN 0.443 nan 8.210 nan 0.000 0.580 109 D N 5.487 125.923 120.400 0.060 0.000 2.563 109 D HA 0.074 4.721 4.640 0.012 0.000 0.222 109 D C 0.285 176.618 176.300 0.055 0.000 1.145 109 D CA -0.310 53.752 54.000 0.103 0.000 1.001 109 D CB 0.292 41.140 40.800 0.080 0.000 1.049 109 D HN 0.618 nan 8.370 nan 0.000 0.515 110 D N 1.028 121.461 120.400 0.055 0.000 2.389 110 D HA 0.181 4.828 4.640 0.012 0.000 0.206 110 D C 1.514 177.824 176.300 0.017 0.000 1.055 110 D CA 0.546 54.563 54.000 0.028 0.000 0.856 110 D CB 0.328 41.144 40.800 0.026 0.000 0.957 110 D HN 0.401 nan 8.370 nan 0.000 0.509 111 G N 0.204 109.015 108.800 0.018 0.000 2.612 111 G HA2 -0.209 3.758 3.960 0.012 0.000 0.200 111 G HA3 -0.209 3.758 3.960 0.012 0.000 0.200 111 G C 0.457 175.366 174.900 0.016 0.000 1.053 111 G CA 0.087 45.184 45.100 -0.005 0.000 0.707 111 G HN 0.803 nan 8.290 nan 0.000 0.497 112 S N 1.242 116.964 115.700 0.036 0.000 2.593 112 S HA 0.577 5.054 4.470 0.012 0.000 0.269 112 S C 0.040 174.693 174.600 0.089 0.000 1.334 112 S CA 1.052 59.279 58.200 0.045 0.000 1.015 112 S CB 1.255 64.475 63.200 0.034 0.000 0.912 112 S HN 1.245 nan 8.310 nan 0.000 0.541 113 K N 0.378 120.829 120.400 0.086 0.000 4.846 113 K HA -0.049 4.278 4.320 0.012 0.000 0.925 113 K C -2.810 173.904 176.600 0.190 0.000 1.867 113 K CA -0.015 56.345 56.287 0.121 0.000 1.424 113 K CB -1.758 30.824 32.500 0.136 0.000 2.897 113 K HN 0.728 nan 8.250 nan 0.000 0.179 114 P HA 0.231 nan 4.420 nan 0.000 0.274 114 P C -0.082 177.370 177.300 0.254 0.000 1.256 114 P CA -0.627 62.567 63.100 0.156 0.000 0.795 114 P CB 0.650 32.414 31.700 0.107 0.000 1.038 115 V N 1.653 121.717 119.914 0.251 0.000 2.521 115 V HA 0.023 4.150 4.120 0.012 0.000 0.286 115 V C 0.984 177.200 176.094 0.203 0.000 1.034 115 V CA 0.324 62.800 62.300 0.294 0.000 1.045 115 V CB -0.383 31.588 31.823 0.248 0.000 0.974 115 V HN 0.479 nan 8.190 nan 0.000 0.480 116 Q N 2.516 122.364 119.800 0.080 0.000 2.205 116 Q HA 0.666 5.013 4.340 0.012 0.000 0.249 116 Q C 0.132 176.024 176.000 -0.179 0.000 0.948 116 Q CA -0.726 55.002 55.803 -0.124 0.000 0.895 116 Q CB 1.707 30.130 28.738 -0.524 0.000 1.249 116 Q HN 0.886 nan 8.270 nan 0.000 0.458 117 A N 0.482 123.091 122.820 -0.351 0.000 2.511 117 A HA 0.394 4.721 4.320 0.012 0.000 0.242 117 A C 1.122 178.354 177.584 -0.586 0.000 1.069 117 A CA 0.848 52.306 52.037 -0.964 0.000 0.763 117 A CB -0.704 18.070 19.000 -0.378 0.000 1.001 117 A HN 0.993 nan 8.150 nan 0.000 0.498 118 G N 1.719 109.918 108.800 -1.001 0.000 2.184 118 G HA2 -0.217 3.750 3.960 0.012 0.000 0.264 118 G HA3 -0.217 3.750 3.960 0.012 0.000 0.264 118 G C 0.599 175.507 174.900 0.013 0.000 0.975 118 G CA 1.314 46.279 45.100 -0.226 0.000 0.642 118 G HN 2.046 nan 8.290 nan 0.000 0.536 119 T N -2.808 111.793 114.554 0.078 0.000 2.816 119 T HA 0.585 4.941 4.350 0.012 0.000 0.282 119 T C 1.339 176.145 174.700 0.176 0.000 0.993 119 T CA 0.382 62.590 62.100 0.179 0.000 0.994 119 T CB 1.750 70.750 68.868 0.220 0.000 1.025 119 T HN 0.303 nan 8.240 nan 0.000 0.529 120 R N -0.136 120.453 120.500 0.147 0.000 2.083 120 R HA -0.114 4.233 4.340 0.012 0.000 0.237 120 R C 2.364 178.661 176.300 -0.005 0.000 1.137 120 R CA 2.049 58.147 56.100 -0.002 0.000 0.951 120 R CB -1.005 29.157 30.300 -0.231 0.000 0.851 120 R HN 0.815 nan 8.270 nan 0.000 0.434 121 T N 0.525 115.136 114.554 0.094 0.000 2.821 121 T HA -0.147 4.210 4.350 0.012 0.000 0.267 121 T C 1.265 175.995 174.700 0.050 0.000 1.046 121 T CA 1.361 63.505 62.100 0.072 0.000 1.139 121 T CB -0.323 68.653 68.868 0.180 0.000 0.871 121 T HN 0.266 nan 8.240 nan 0.000 0.454 122 F N 2.152 122.085 119.950 -0.028 0.000 2.069 122 F HA -0.150 4.384 4.527 0.012 0.000 0.298 122 F C 1.954 177.650 175.800 -0.174 0.000 1.113 122 F CA 1.236 59.174 58.000 -0.104 0.000 1.214 122 F CB -0.345 38.586 39.000 -0.115 0.000 0.978 122 F HN 0.006 nan 8.300 nan 0.000 0.474 123 I N 0.965 121.558 120.570 0.037 0.000 2.163 123 I HA -0.336 3.841 4.170 0.012 0.000 0.243 123 I C 2.434 178.454 176.117 -0.161 0.000 1.085 123 I CA 1.800 63.057 61.300 -0.072 0.000 1.347 123 I CB -1.644 36.367 38.000 0.019 0.000 1.044 123 I HN 0.280 nan 8.210 nan 0.000 0.408 124 K N 1.196 121.518 120.400 -0.130 0.000 2.020 124 K HA -0.254 4.073 4.320 0.012 0.000 0.212 124 K C 2.062 178.557 176.600 -0.176 0.000 1.050 124 K CA 2.091 58.298 56.287 -0.134 0.000 0.929 124 K CB -0.137 32.291 32.500 -0.122 0.000 0.714 124 K HN 0.302 nan 8.250 nan 0.000 0.443 125 E N 0.239 120.297 120.200 -0.238 0.000 2.085 125 E HA -0.207 4.150 4.350 0.012 0.000 0.194 125 E C 2.029 178.392 176.600 -0.395 0.000 0.994 125 E CA 1.181 57.401 56.400 -0.301 0.000 0.801 125 E CB -0.097 29.399 29.700 -0.340 0.000 0.743 125 E HN 0.231 nan 8.360 nan 0.000 0.453 126 L N 1.128 122.016 121.223 -0.559 0.000 2.046 126 L HA -0.165 4.182 4.340 0.012 0.000 0.208 126 L C 1.997 178.767 176.870 -0.166 0.000 1.077 126 L CA 1.721 56.242 54.840 -0.531 0.000 0.747 126 L CB -0.123 41.544 42.059 -0.654 0.000 0.896 126 L HN -0.075 nan 8.230 nan 0.000 0.432 127 R N -0.988 119.442 120.500 -0.117 0.000 2.285 127 R HA -0.046 4.301 4.340 0.012 0.000 0.213 127 R C 2.161 178.460 176.300 -0.001 0.000 1.068 127 R CA 1.045 57.141 56.100 -0.008 0.000 1.004 127 R CB -0.192 30.095 30.300 -0.022 0.000 0.873 127 R HN 0.655 nan 8.270 nan 0.000 0.467 128 S N -0.501 115.162 115.700 -0.062 0.000 2.492 128 S HA 0.111 4.588 4.470 0.012 0.000 0.218 128 S C 0.902 175.460 174.600 -0.070 0.000 1.016 128 S CA -0.431 57.734 58.200 -0.059 0.000 0.916 128 S CB 0.275 63.421 63.200 -0.091 0.000 0.791 128 S HN 0.067 nan 8.310 nan 0.000 0.513 129 R N 0.807 121.241 120.500 -0.111 0.000 2.817 129 R HA 0.281 4.628 4.340 0.012 0.000 0.264 129 R C -0.925 175.264 176.300 -0.184 0.000 1.009 129 R CA 0.209 56.160 56.100 -0.248 0.000 1.133 129 R CB 0.336 30.357 30.300 -0.465 0.000 1.013 129 R HN 0.167 nan 8.270 nan 0.000 0.453 130 V N 4.156 123.850 119.914 -0.367 0.000 2.409 130 V HA 0.397 4.524 4.120 0.012 0.000 0.291 130 V C -0.763 175.155 176.094 -0.292 0.000 1.020 130 V CA -0.369 61.831 62.300 -0.167 0.000 0.848 130 V CB 0.983 32.746 31.823 -0.100 0.000 0.990 130 V HN 0.470 nan 8.190 nan 0.000 0.430 131 F N 4.941 124.943 119.950 0.086 0.000 2.593 131 F HA 0.685 5.219 4.527 0.011 0.000 0.320 131 F C -2.090 173.764 175.800 0.090 0.000 1.060 131 F CA -2.688 55.372 58.000 0.101 0.000 0.940 131 F CB 1.423 40.536 39.000 0.188 0.000 1.268 131 F HN 0.287 nan 8.300 nan 0.000 0.475 132 P HA 0.064 nan 4.420 nan 0.000 0.276 132 P C -0.330 177.171 177.300 0.335 0.000 1.235 132 P CA -0.103 63.135 63.100 0.230 0.000 0.772 132 P CB 1.382 33.160 31.700 0.129 0.000 0.871 133 S N 2.288 118.146 115.700 0.263 0.000 2.552 133 S HA 0.138 4.615 4.470 0.012 0.000 0.289 133 S C 1.634 176.390 174.600 0.260 0.000 1.304 133 S CA 0.053 58.382 58.200 0.214 0.000 1.063 133 S CB -0.025 63.253 63.200 0.130 0.000 0.848 133 S HN 0.514 nan 8.310 nan 0.000 0.499 134 A N 3.931 126.856 122.820 0.175 0.000 2.248 134 A HA -0.018 4.309 4.320 0.012 0.000 0.210 134 A C 1.640 179.165 177.584 -0.099 0.000 1.174 134 A CA 1.071 53.135 52.037 0.044 0.000 0.750 134 A CB -0.403 18.600 19.000 0.005 0.000 0.780 134 A HN 0.895 nan 8.150 nan 0.000 0.478 135 D N 0.465 120.852 120.400 -0.022 0.000 2.218 135 D HA -0.136 4.511 4.640 0.012 0.000 0.204 135 D C 1.604 177.864 176.300 -0.066 0.000 0.976 135 D CA 1.200 55.173 54.000 -0.044 0.000 0.853 135 D CB -0.216 40.582 40.800 -0.004 0.000 0.939 135 D HN 0.687 nan 8.370 nan 0.000 0.481 136 E N 0.060 120.229 120.200 -0.051 0.000 2.338 136 E HA -0.101 4.256 4.350 0.012 0.000 0.197 136 E C 2.105 178.611 176.600 -0.157 0.000 1.007 136 E CA 0.665 57.037 56.400 -0.047 0.000 0.849 136 E CB 0.103 29.856 29.700 0.089 0.000 0.774 136 E HN 0.523 nan 8.360 nan 0.000 0.506 137 I N -1.891 118.489 120.570 -0.316 0.000 4.398 137 I HA 0.174 4.351 4.170 0.012 0.000 0.310 137 I C 1.068 177.046 176.117 -0.233 0.000 1.232 137 I CA -0.543 60.576 61.300 -0.302 0.000 1.312 137 I CB 0.089 37.790 38.000 -0.498 0.000 1.347 137 I HN -0.130 nan 8.210 nan 0.000 0.454 138 I N 2.048 122.461 120.570 -0.261 0.000 2.836 138 I HA 0.310 4.487 4.170 0.012 0.000 0.285 138 I C -0.477 175.556 176.117 -0.140 0.000 1.174 138 I CA -0.005 61.165 61.300 -0.218 0.000 1.405 138 I CB 0.779 38.648 38.000 -0.219 0.000 1.385 138 I HN 0.031 nan 8.210 nan 0.000 0.594 139 I N 4.615 125.118 120.570 -0.112 0.000 2.336 139 I HA 0.351 4.528 4.170 0.012 0.000 0.292 139 I C -0.092 175.962 176.117 -0.105 0.000 0.991 139 I CA -0.625 60.623 61.300 -0.086 0.000 1.227 139 I CB 1.274 39.248 38.000 -0.042 0.000 1.366 139 I HN 0.625 nan 8.210 nan 0.000 0.466 140 K N 8.352 128.676 120.400 -0.126 0.000 2.185 140 K HA 0.757 5.084 4.320 0.012 0.000 0.269 140 K C -0.598 175.878 176.600 -0.207 0.000 0.987 140 K CA -0.546 55.646 56.287 -0.159 0.000 0.865 140 K CB 1.919 34.320 32.500 -0.165 0.000 1.090 140 K HN 0.601 nan 8.250 nan 0.000 0.450 141 M N -0.849 118.604 119.600 -0.245 0.000 2.880 141 M HA 0.427 4.914 4.480 0.012 0.000 0.269 141 M C -1.165 174.937 176.300 -0.329 0.000 1.248 141 M CA -1.117 53.999 55.300 -0.308 0.000 0.821 141 M CB 1.731 34.148 32.600 -0.305 0.000 1.650 141 M HN 0.334 nan 8.290 nan 0.000 0.479 142 H N 0.492 119.466 119.070 -0.159 0.000 2.548 142 H HA 0.259 4.814 4.556 -0.002 0.000 0.331 142 H C 1.045 176.282 175.328 -0.151 0.000 1.093 142 H CA 0.786 56.758 56.048 -0.127 0.000 1.367 142 H CB 1.834 31.528 29.762 -0.113 0.000 1.455 142 H HN 0.990 nan 8.280 nan 0.000 0.519 143 G N 1.964 110.771 108.800 0.011 0.000 2.513 143 G HA2 -0.374 3.593 3.960 0.012 0.000 0.219 143 G HA3 -0.374 3.593 3.960 0.012 0.000 0.219 143 G C 1.752 176.593 174.900 -0.099 0.000 1.160 143 G CA 1.439 46.503 45.100 -0.059 0.000 0.767 143 G HN 0.641 nan 8.290 nan 0.000 0.571 144 S N 0.151 115.810 115.700 -0.068 0.000 2.420 144 S HA -0.202 4.275 4.470 0.012 0.000 0.237 144 S C 2.169 176.697 174.600 -0.120 0.000 1.023 144 S CA 1.845 59.991 58.200 -0.091 0.000 0.991 144 S CB -0.375 62.776 63.200 -0.083 0.000 0.792 144 S HN 0.623 nan 8.310 nan 0.000 0.488 145 Q N -0.019 119.693 119.800 -0.147 0.000 2.269 145 Q HA 0.274 4.621 4.340 0.012 0.000 0.201 145 Q C 0.335 176.134 176.000 -0.334 0.000 0.946 145 Q CA 0.114 55.777 55.803 -0.234 0.000 0.877 145 Q CB -0.199 28.365 28.738 -0.291 0.000 0.963 145 Q HN 0.458 nan 8.270 nan 0.000 0.472 146 L N 2.863 123.891 121.223 -0.326 0.000 2.505 146 L HA 0.067 4.414 4.340 0.012 0.000 0.279 146 L C -0.111 176.598 176.870 -0.270 0.000 1.211 146 L CA 0.625 55.247 54.840 -0.364 0.000 1.059 146 L CB -0.563 41.236 42.059 -0.434 0.000 1.340 146 L HN 0.075 nan 8.230 nan 0.000 0.447 147 T N -0.501 113.954 114.554 -0.165 0.000 2.910 147 T HA 0.278 4.635 4.350 0.012 0.000 0.287 147 T C 0.580 175.226 174.700 -0.090 0.000 1.050 147 T CA -0.258 61.771 62.100 -0.118 0.000 1.011 147 T CB 1.242 70.074 68.868 -0.059 0.000 1.195 147 T HN 0.488 nan 8.240 nan 0.000 0.540 148 Q N -0.210 119.533 119.800 -0.094 0.000 2.172 148 Q HA -0.032 4.315 4.340 0.012 0.000 0.200 148 Q C 2.333 178.309 176.000 -0.041 0.000 0.964 148 Q CA 0.787 56.536 55.803 -0.089 0.000 0.855 148 Q CB -0.060 28.639 28.738 -0.066 0.000 0.918 148 Q HN 0.708 nan 8.270 nan 0.000 0.444 149 R N -0.638 119.860 120.500 -0.003 0.000 2.073 149 R HA -0.213 4.134 4.340 0.012 0.000 0.234 149 R C 2.103 178.420 176.300 0.028 0.000 1.134 149 R CA 1.604 57.714 56.100 0.017 0.000 0.952 149 R CB -0.480 29.838 30.300 0.030 0.000 0.850 149 R HN 0.412 nan 8.270 nan 0.000 0.433 150 Y N 1.188 121.464 120.300 -0.039 0.000 2.181 150 Y HA -0.171 4.388 4.550 0.016 0.000 0.288 150 Y C 1.895 177.806 175.900 0.019 0.000 1.146 150 Y CA 1.677 59.791 58.100 0.024 0.000 1.164 150 Y CB -0.199 38.240 38.460 -0.034 0.000 0.982 150 Y HN 0.045 nan 8.280 nan 0.000 0.515 151 L N -0.175 121.009 121.223 -0.065 0.000 2.093 151 L HA -0.191 4.156 4.340 0.012 0.000 0.208 151 L C 2.316 179.039 176.870 -0.246 0.000 1.085 151 L CA 1.680 56.411 54.840 -0.181 0.000 0.755 151 L CB -0.526 41.394 42.059 -0.232 0.000 0.904 151 L HN 0.276 nan 8.230 nan 0.000 0.435 152 E N 0.070 120.132 120.200 -0.229 0.000 2.072 152 E HA -0.257 4.100 4.350 0.012 0.000 0.191 152 E C 2.147 178.609 176.600 -0.230 0.000 0.985 152 E CA 1.085 57.313 56.400 -0.286 0.000 0.801 152 E CB 0.012 29.666 29.700 -0.078 0.000 0.750 152 E HN 0.315 nan 8.360 nan 0.000 0.452 153 K N 0.102 120.357 120.400 -0.241 0.000 2.103 153 K HA -0.130 4.197 4.320 0.012 0.000 0.204 153 K C 1.146 177.411 176.600 -0.558 0.000 1.052 153 K CA 1.319 57.386 56.287 -0.367 0.000 0.945 153 K CB 0.092 32.337 32.500 -0.424 0.000 0.722 153 K HN 0.199 nan 8.250 nan 0.000 0.443 154 H N -1.394 117.443 119.070 -0.389 0.000 2.755 154 H HA 0.284 4.849 4.556 0.015 0.000 0.273 154 H C 0.357 175.552 175.328 -0.222 0.000 1.055 154 H CA 0.226 56.067 56.048 -0.345 0.000 1.191 154 H CB 1.311 30.732 29.762 -0.568 0.000 1.536 154 H HN 0.445 nan 8.280 nan 0.000 0.529 155 G N 0.994 109.718 108.800 -0.127 0.000 2.796 155 G HA2 -0.205 3.762 3.960 0.012 0.000 0.571 155 G HA3 -0.205 3.762 3.960 0.012 0.000 0.571 155 G C -1.000 173.951 174.900 0.085 0.000 1.370 155 G CA -0.329 44.743 45.100 -0.047 0.000 0.856 155 G HN 0.248 nan 8.290 nan 0.000 0.538 156 F N 1.942 121.849 119.950 -0.072 0.000 2.872 156 F HA 0.559 5.091 4.527 0.010 0.000 0.365 156 F C 0.157 175.989 175.800 0.052 0.000 1.296 156 F CA -1.085 56.892 58.000 -0.038 0.000 1.199 156 F CB 0.685 39.621 39.000 -0.107 0.000 1.687 156 F HN 0.445 nan 8.300 nan 0.000 0.604 157 D N 1.828 122.255 120.400 0.046 0.000 2.540 157 D HA 0.337 4.984 4.640 0.012 0.000 0.229 157 D C -0.315 176.126 176.300 0.234 0.000 1.250 157 D CA 0.143 54.203 54.000 0.100 0.000 0.817 157 D CB 0.444 41.323 40.800 0.132 0.000 1.060 157 D HN 0.121 nan 8.370 nan 0.000 0.508 158 V N -4.385 115.508 119.914 -0.035 0.000 3.049 158 V HA 0.712 4.839 4.120 0.012 0.000 0.309 158 V C -3.136 172.688 176.094 -0.450 0.000 1.148 158 V CA -2.743 59.401 62.300 -0.259 0.000 0.990 158 V CB 2.215 33.985 31.823 -0.089 0.000 1.039 158 V HN -0.331 nan 8.190 nan 0.000 0.430 159 P HA 0.415 nan 4.420 nan 0.000 0.268 159 P C -0.713 176.495 177.300 -0.154 0.000 1.205 159 P CA 0.291 63.122 63.100 -0.449 0.000 0.771 159 P CB 0.357 31.708 31.700 -0.583 0.000 0.858 160 I N 3.206 123.805 120.570 0.048 0.000 2.378 160 I HA 0.410 4.587 4.170 0.012 0.000 0.291 160 I C 0.014 176.200 176.117 0.114 0.000 0.992 160 I CA -0.859 60.482 61.300 0.068 0.000 1.154 160 I CB 1.591 39.632 38.000 0.067 0.000 1.315 160 I HN 0.253 nan 8.210 nan 0.000 0.448 161 M N 8.002 127.604 119.600 0.005 0.000 2.205 161 M HA 0.426 4.913 4.480 0.012 0.000 0.344 161 M C -1.399 174.884 176.300 -0.029 0.000 1.085 161 M CA -0.245 55.050 55.300 -0.009 0.000 1.001 161 M CB 1.350 33.895 32.600 -0.092 0.000 1.626 161 M HN 0.277 nan 8.290 nan 0.000 0.442 162 V N 9.495 129.432 119.914 0.038 0.000 2.276 162 V HA 0.305 4.432 4.120 0.012 0.000 0.268 162 V C -1.997 174.077 176.094 -0.033 0.000 1.032 162 V CA -1.191 61.111 62.300 0.004 0.000 0.810 162 V CB 0.558 32.455 31.823 0.124 0.000 1.060 162 V HN 0.789 nan 8.190 nan 0.000 0.446 163 P HA -0.181 nan 4.420 nan 0.000 0.214 163 P C 0.442 177.751 177.300 0.016 0.000 1.172 163 P CA 1.495 64.407 63.100 -0.314 0.000 0.925 163 P CB 0.226 31.735 31.700 -0.320 0.000 0.793 164 K N -1.097 119.328 120.400 0.040 0.000 2.126 164 K HA 0.174 4.501 4.320 0.012 0.000 0.257 164 K C 0.794 177.465 176.600 0.118 0.000 1.007 164 K CA -0.622 55.732 56.287 0.112 0.000 0.928 164 K CB 0.288 32.853 32.500 0.108 0.000 1.013 164 K HN -0.140 nan 8.250 nan 0.000 0.473 165 L N 1.432 122.725 121.223 0.116 0.000 2.446 165 L HA 0.028 4.375 4.340 0.012 0.000 0.219 165 L C -0.411 176.471 176.870 0.019 0.000 1.116 165 L CA 1.036 55.916 54.840 0.067 0.000 0.844 165 L CB -0.197 41.886 42.059 0.039 0.000 0.970 165 L HN 0.564 nan 8.230 nan 0.000 0.457 166 D N 1.668 122.086 120.400 0.030 0.000 2.533 166 D HA -0.034 4.613 4.640 0.012 0.000 0.236 166 D C 0.374 176.666 176.300 -0.013 0.000 1.137 166 D CA 0.758 54.761 54.000 0.004 0.000 0.867 166 D CB 0.401 41.208 40.800 0.010 0.000 1.170 166 D HN 0.167 nan 8.370 nan 0.000 0.474 167 D N 0.935 121.311 120.400 -0.040 0.000 3.090 167 D HA -0.203 4.444 4.640 0.012 0.000 0.215 167 D C 1.266 177.520 176.300 -0.076 0.000 1.140 167 D CA 0.400 54.364 54.000 -0.059 0.000 0.937 167 D CB -1.134 39.630 40.800 -0.059 0.000 1.108 167 D HN 0.438 nan 8.370 nan 0.000 0.420 168 L N -0.466 120.712 121.223 -0.076 0.000 2.477 168 L HA 0.164 4.511 4.340 0.012 0.000 0.220 168 L C 2.018 178.807 176.870 -0.136 0.000 1.106 168 L CA 0.982 55.765 54.840 -0.095 0.000 0.851 168 L CB -0.042 41.981 42.059 -0.059 0.000 0.994 168 L HN 0.320 nan 8.230 nan 0.000 0.462 169 G N 1.128 109.851 108.800 -0.129 0.000 2.148 169 G HA2 -0.307 3.660 3.960 0.012 0.000 0.254 169 G HA3 -0.307 3.660 3.960 0.012 0.000 0.254 169 G C 0.007 174.798 174.900 -0.183 0.000 0.981 169 G CA 0.300 45.314 45.100 -0.143 0.000 0.670 169 G HN 0.198 nan 8.290 nan 0.000 0.528 170 L N 1.302 122.403 121.223 -0.203 0.000 2.268 170 L HA 0.687 5.034 4.340 0.012 0.000 0.289 170 L C 0.566 177.299 176.870 -0.229 0.000 1.064 170 L CA -0.906 53.773 54.840 -0.269 0.000 0.824 170 L CB 0.542 42.413 42.059 -0.312 0.000 1.202 170 L HN 0.238 nan 8.230 nan 0.000 0.433 171 R N 5.282 125.656 120.500 -0.211 0.000 2.265 171 R HA 0.709 5.056 4.340 0.012 0.000 0.319 171 R C -1.384 174.777 176.300 -0.231 0.000 1.006 171 R CA -0.475 55.512 56.100 -0.187 0.000 0.880 171 R CB 0.649 30.860 30.300 -0.149 0.000 1.077 171 R HN 0.751 nan 8.270 nan 0.000 0.454 172 L N 4.488 125.559 121.223 -0.253 0.000 2.303 172 L HA 0.640 4.987 4.340 0.012 0.000 0.256 172 L C -2.040 174.623 176.870 -0.346 0.000 1.034 172 L CA -2.262 52.360 54.840 -0.363 0.000 0.832 172 L CB 2.324 44.203 42.059 -0.300 0.000 1.403 172 L HN 0.596 nan 8.230 nan 0.000 0.419 173 P HA 0.074 nan 4.420 nan 0.000 0.274 173 P C -0.430 176.785 177.300 -0.141 0.000 1.237 173 P CA -0.328 62.494 63.100 -0.464 0.000 0.793 173 P CB 1.136 32.124 31.700 -1.186 0.000 0.977 174 S N 1.427 117.123 115.700 -0.006 0.000 2.561 174 S HA -0.019 4.458 4.470 0.012 0.000 0.294 174 S C -1.380 173.347 174.600 0.211 0.000 1.294 174 S CA -0.579 57.684 58.200 0.106 0.000 1.055 174 S CB -0.576 62.703 63.200 0.132 0.000 0.819 174 S HN 0.252 nan 8.310 nan 0.000 0.503 175 P HA -0.048 nan 4.420 nan 0.000 0.226 175 P C 1.234 178.729 177.300 0.325 0.000 1.146 175 P CA 1.238 64.511 63.100 0.288 0.000 0.773 175 P CB -0.146 31.683 31.700 0.216 0.000 0.772 176 T N -5.628 109.079 114.554 0.254 0.000 3.081 176 T HA 0.010 4.367 4.350 0.012 0.000 0.255 176 T C 0.493 175.349 174.700 0.261 0.000 1.113 176 T CA -0.348 61.867 62.100 0.192 0.000 1.082 176 T CB -1.023 67.919 68.868 0.124 0.000 0.939 176 T HN -0.149 nan 8.240 nan 0.000 0.506 177 F N 4.411 124.483 119.950 0.203 0.000 2.580 177 F HA 0.282 4.815 4.527 0.011 0.000 0.398 177 F C 0.907 176.904 175.800 0.328 0.000 1.023 177 F CA -0.245 57.881 58.000 0.210 0.000 1.188 177 F CB 0.226 39.349 39.000 0.205 0.000 1.005 177 F HN 0.368 nan 8.300 nan 0.000 0.546 178 S N 3.938 119.566 115.700 -0.120 0.000 2.726 178 S HA 0.505 4.982 4.470 0.012 0.000 0.308 178 S C 0.888 175.405 174.600 -0.139 0.000 1.115 178 S CA -0.312 57.890 58.200 0.004 0.000 0.965 178 S CB 1.217 64.362 63.200 -0.091 0.000 1.145 178 S HN 0.733 nan 8.310 nan 0.000 0.532 179 V N -0.886 118.996 119.914 -0.053 0.000 2.490 179 V HA -0.137 3.990 4.120 0.012 0.000 0.250 179 V C 2.286 178.306 176.094 -0.124 0.000 1.061 179 V CA 1.864 64.082 62.300 -0.136 0.000 1.064 179 V CB -1.500 30.163 31.823 -0.267 0.000 0.670 179 V HN 0.830 nan 8.190 nan 0.000 0.461 180 M N 0.379 119.910 119.600 -0.115 0.000 2.279 180 M HA -0.131 4.355 4.480 0.012 0.000 0.264 180 M C 1.923 178.165 176.300 -0.096 0.000 1.062 180 M CA 1.884 57.143 55.300 -0.070 0.000 1.099 180 M CB -0.534 32.035 32.600 -0.053 0.000 1.394 180 M HN 0.429 nan 8.290 nan 0.000 0.426 181 D N -0.255 119.988 120.400 -0.260 0.000 2.137 181 D HA -0.081 4.566 4.640 0.012 0.000 0.202 181 D C 2.088 178.248 176.300 -0.232 0.000 0.970 181 D CA 1.189 54.967 54.000 -0.370 0.000 0.837 181 D CB 0.038 40.184 40.800 -1.091 0.000 0.981 181 D HN 0.182 nan 8.370 nan 0.000 0.475 182 V N 1.586 121.333 119.914 -0.279 0.000 2.392 182 V HA -0.233 3.893 4.120 0.012 0.000 0.249 182 V C 2.438 178.578 176.094 0.077 0.000 1.059 182 V CA 1.659 63.949 62.300 -0.015 0.000 1.051 182 V CB -0.442 31.375 31.823 -0.010 0.000 0.658 182 V HN 0.204 nan 8.190 nan 0.000 0.455 183 E N 0.055 120.288 120.200 0.055 0.000 2.072 183 E HA -0.246 4.111 4.350 0.012 0.000 0.191 183 E C 2.456 179.126 176.600 0.116 0.000 0.985 183 E CA 1.114 57.575 56.400 0.101 0.000 0.801 183 E CB -0.053 29.714 29.700 0.112 0.000 0.750 183 E HN 0.469 nan 8.360 nan 0.000 0.452 184 R N -0.891 119.680 120.500 0.118 0.000 2.091 184 R HA -0.197 4.150 4.340 0.012 0.000 0.238 184 R C 1.852 178.220 176.300 0.113 0.000 1.136 184 R CA 1.802 57.966 56.100 0.107 0.000 0.959 184 R CB -0.132 30.238 30.300 0.117 0.000 0.856 184 R HN 0.217 nan 8.270 nan 0.000 0.437 185 Y N -0.764 119.570 120.300 0.057 0.000 2.170 185 Y HA -0.082 4.476 4.550 0.013 0.000 0.280 185 Y C 2.321 178.265 175.900 0.074 0.000 1.097 185 Y CA 0.967 59.118 58.100 0.085 0.000 1.087 185 Y CB -0.833 37.711 38.460 0.140 0.000 1.016 185 Y HN -0.230 nan 8.280 nan 0.000 0.485 186 V N -0.418 119.654 119.914 0.263 0.000 2.233 186 V HA -0.164 3.963 4.120 0.012 0.000 0.252 186 V C 0.960 177.127 176.094 0.122 0.000 1.063 186 V CA 1.906 64.309 62.300 0.173 0.000 1.032 186 V CB -1.515 30.392 31.823 0.140 0.000 0.645 186 V HN 0.695 nan 8.190 nan 0.000 0.446 187 G N -1.982 106.882 108.800 0.107 0.000 3.160 187 G HA2 0.271 4.238 3.960 0.012 0.000 0.573 187 G HA3 0.271 4.238 3.960 0.012 0.000 0.573 187 G C 0.314 175.262 174.900 0.079 0.000 1.286 187 G CA -0.263 44.881 45.100 0.073 0.000 1.151 187 G HN 0.644 nan 8.290 nan 0.000 0.555 188 G N 1.730 110.572 108.800 0.070 0.000 2.503 188 G HA2 -0.175 3.792 3.960 0.012 0.000 0.221 188 G HA3 -0.175 3.792 3.960 0.012 0.000 0.221 188 G C 1.252 176.213 174.900 0.100 0.000 1.131 188 G CA 1.907 47.067 45.100 0.099 0.000 0.756 188 G HN 1.177 nan 8.290 nan 0.000 0.572 189 D N -0.214 120.215 120.400 0.048 0.000 2.319 189 D HA 0.081 4.728 4.640 0.012 0.000 0.230 189 D C 0.866 177.203 176.300 0.060 0.000 1.094 189 D CA -0.139 53.892 54.000 0.051 0.000 0.856 189 D CB -0.168 40.643 40.800 0.018 0.000 0.915 189 D HN 0.317 nan 8.370 nan 0.000 0.517 190 K N 0.555 120.998 120.400 0.071 0.000 2.326 190 K HA 0.255 4.582 4.320 0.012 0.000 0.275 190 K C -0.727 175.910 176.600 0.062 0.000 1.018 190 K CA -0.558 55.767 56.287 0.063 0.000 0.962 190 K CB 1.040 33.582 32.500 0.071 0.000 0.953 190 K HN -0.168 nan 8.250 nan 0.000 0.475 191 V N 6.766 126.707 119.914 0.045 0.000 2.383 191 V HA 0.276 4.403 4.120 0.012 0.000 0.275 191 V C 0.314 176.419 176.094 0.018 0.000 1.036 191 V CA -0.553 61.767 62.300 0.033 0.000 0.889 191 V CB 0.388 32.225 31.823 0.023 0.000 0.985 191 V HN 0.694 nan 8.190 nan 0.000 0.459 192 I N 0.850 121.420 120.570 0.001 0.000 3.023 192 I HA 0.701 4.878 4.170 0.012 0.000 0.312 192 I C -0.772 175.308 176.117 -0.063 0.000 1.056 192 I CA -0.874 60.407 61.300 -0.031 0.000 1.033 192 I CB 2.392 40.354 38.000 -0.063 0.000 1.233 192 I HN 0.362 nan 8.210 nan 0.000 0.462 193 D N 3.443 123.794 120.400 -0.082 0.000 2.274 193 D HA 0.415 5.062 4.640 0.012 0.000 0.239 193 D C -0.423 175.791 176.300 -0.143 0.000 1.104 193 D CA -0.125 53.817 54.000 -0.098 0.000 0.840 193 D CB 2.675 43.424 40.800 -0.085 0.000 1.100 193 D HN 0.256 nan 8.370 nan 0.000 0.477 194 V N 2.941 122.771 119.914 -0.140 0.000 2.732 194 V HA 0.471 4.598 4.120 0.012 0.000 0.310 194 V C 0.399 176.410 176.094 -0.137 0.000 1.053 194 V CA -0.789 61.414 62.300 -0.162 0.000 0.957 194 V CB 2.080 33.825 31.823 -0.131 0.000 1.018 194 V HN 0.397 nan 8.190 nan 0.000 0.452 195 I N 2.042 122.533 120.570 -0.131 0.000 2.410 195 I HA 0.287 4.464 4.170 0.012 0.000 0.286 195 I C -0.500 175.542 176.117 -0.125 0.000 1.009 195 I CA -0.389 60.839 61.300 -0.120 0.000 1.111 195 I CB 1.715 39.651 38.000 -0.106 0.000 1.262 195 I HN 0.542 nan 8.210 nan 0.000 0.443 196 D N 6.693 127.008 120.400 -0.142 0.000 2.498 196 D HA 0.063 4.710 4.640 0.012 0.000 0.229 196 D C 1.263 177.505 176.300 -0.097 0.000 1.188 196 D CA 0.051 53.965 54.000 -0.142 0.000 1.028 196 D CB 0.798 41.527 40.800 -0.119 0.000 1.087 196 D HN 0.304 nan 8.370 nan 0.000 0.510 197 V N 3.274 123.152 119.914 -0.060 0.000 2.363 197 V HA -0.327 3.800 4.120 0.012 0.000 0.254 197 V C 2.417 178.498 176.094 -0.023 0.000 1.074 197 V CA 2.222 64.509 62.300 -0.022 0.000 1.069 197 V CB -0.773 31.071 31.823 0.035 0.000 0.659 197 V HN 0.621 nan 8.190 nan 0.000 0.455 198 A N -1.119 121.699 122.820 -0.002 0.000 2.206 198 A HA -0.033 4.294 4.320 0.012 0.000 0.211 198 A C 2.308 179.873 177.584 -0.032 0.000 1.158 198 A CA 1.033 53.095 52.037 0.040 0.000 0.761 198 A CB -0.286 18.782 19.000 0.113 0.000 0.801 198 A HN 0.551 nan 8.150 nan 0.000 0.473 199 R N -2.124 118.266 120.500 -0.183 0.000 2.419 199 R HA 0.096 4.443 4.340 0.012 0.000 0.235 199 R C -0.183 175.724 176.300 -0.655 0.000 0.899 199 R CA 0.031 55.888 56.100 -0.405 0.000 1.048 199 R CB 0.446 30.634 30.300 -0.186 0.000 1.182 199 R HN 0.354 nan 8.270 nan 0.000 0.544 200 Q N -0.803 118.768 119.800 -0.382 0.000 2.487 200 Q HA -0.170 4.177 4.340 0.012 0.000 0.279 200 Q C -1.005 174.867 176.000 -0.214 0.000 1.228 200 Q CA 1.134 56.776 55.803 -0.269 0.000 0.873 200 Q CB -1.761 26.805 28.738 -0.285 0.000 1.260 200 Q HN 0.405 nan 8.270 nan 0.000 0.471 201 A N 0.157 122.867 122.820 -0.183 0.000 2.380 201 A HA 0.709 5.036 4.320 0.012 0.000 0.315 201 A C -0.516 176.998 177.584 -0.117 0.000 1.101 201 A CA -0.708 51.245 52.037 -0.139 0.000 0.771 201 A CB 1.204 20.127 19.000 -0.129 0.000 1.287 201 A HN 0.060 nan 8.150 nan 0.000 0.436 202 D N 0.713 121.050 120.400 -0.105 0.000 2.228 202 D HA 0.728 5.375 4.640 0.012 0.000 0.247 202 D C 0.144 176.384 176.300 -0.101 0.000 0.995 202 D CA 0.010 53.948 54.000 -0.102 0.000 0.903 202 D CB 1.744 42.486 40.800 -0.096 0.000 1.205 202 D HN 0.601 nan 8.370 nan 0.000 0.459 203 S N 0.027 115.663 115.700 -0.105 0.000 2.843 203 S HA 0.698 5.175 4.470 0.012 0.000 0.301 203 S C -0.885 173.647 174.600 -0.113 0.000 1.206 203 S CA -1.062 57.064 58.200 -0.123 0.000 0.875 203 S CB 1.850 64.973 63.200 -0.128 0.000 1.248 203 S HN 0.279 nan 8.310 nan 0.000 0.555 204 K N -0.248 120.076 120.400 -0.127 0.000 2.469 204 K HA 0.714 5.040 4.320 0.012 0.000 0.254 204 K C -1.438 175.119 176.600 -0.072 0.000 0.939 204 K CA -0.482 55.752 56.287 -0.088 0.000 0.812 204 K CB 2.244 34.702 32.500 -0.069 0.000 1.301 204 K HN 0.591 nan 8.250 nan 0.000 0.433 205 M N 0.764 120.348 119.600 -0.027 0.000 2.618 205 M HA 0.268 4.755 4.480 0.012 0.000 0.281 205 M C -0.470 175.861 176.300 0.051 0.000 1.267 205 M CA -0.958 54.354 55.300 0.020 0.000 0.845 205 M CB 2.585 35.228 32.600 0.071 0.000 1.732 205 M HN 0.743 nan 8.290 nan 0.000 0.461 206 T N -0.746 113.862 114.554 0.090 0.000 2.904 206 T HA 0.286 4.642 4.350 0.012 0.000 0.290 206 T C 0.698 175.492 174.700 0.157 0.000 1.018 206 T CA -0.786 61.382 62.100 0.114 0.000 1.075 206 T CB 1.083 70.035 68.868 0.139 0.000 0.986 206 T HN 0.619 nan 8.240 nan 0.000 0.523 207 L N 0.898 122.212 121.223 0.152 0.000 2.127 207 L HA -0.036 4.311 4.340 0.012 0.000 0.211 207 L C 2.407 179.420 176.870 0.239 0.000 1.089 207 L CA 1.989 56.940 54.840 0.184 0.000 0.757 207 L CB -1.182 40.962 42.059 0.142 0.000 0.899 207 L HN 0.994 nan 8.230 nan 0.000 0.434 208 H N -0.332 118.812 119.070 0.122 0.000 2.293 208 H HA -0.134 4.429 4.556 0.012 0.000 0.300 208 H C 2.044 177.452 175.328 0.133 0.000 1.082 208 H CA 2.236 58.350 56.048 0.111 0.000 1.308 208 H CB -0.058 29.753 29.762 0.083 0.000 1.375 208 H HN 0.363 nan 8.280 nan 0.000 0.495 209 N N -0.530 118.229 118.700 0.099 0.000 2.244 209 N HA -0.174 4.573 4.740 0.012 0.000 0.183 209 N C 1.673 177.249 175.510 0.111 0.000 1.016 209 N CA 1.078 54.155 53.050 0.045 0.000 0.866 209 N CB -0.534 38.018 38.487 0.107 0.000 0.980 209 N HN 0.448 nan 8.380 nan 0.000 0.430 210 Y N 1.700 122.052 120.300 0.086 0.000 2.200 210 Y HA -0.114 4.442 4.550 0.011 0.000 0.290 210 Y C 2.208 178.259 175.900 0.253 0.000 1.137 210 Y CA 0.972 59.177 58.100 0.175 0.000 1.163 210 Y CB -0.287 38.253 38.460 0.134 0.000 0.988 210 Y HN -0.218 nan 8.280 nan 0.000 0.518 211 V N 0.782 120.774 119.914 0.130 0.000 2.295 211 V HA -0.320 3.807 4.120 0.012 0.000 0.246 211 V C 2.397 178.477 176.094 -0.023 0.000 1.049 211 V CA 2.291 64.611 62.300 0.033 0.000 1.024 211 V CB -0.768 31.074 31.823 0.033 0.000 0.648 211 V HN 0.323 nan 8.190 nan 0.000 0.447 212 K N -0.546 119.804 120.400 -0.084 0.000 2.089 212 K HA -0.293 4.034 4.320 0.012 0.000 0.210 212 K C 2.248 178.846 176.600 -0.003 0.000 1.048 212 K CA 2.402 58.641 56.287 -0.080 0.000 0.926 212 K CB -0.417 32.003 32.500 -0.133 0.000 0.714 212 K HN 0.609 nan 8.250 nan 0.000 0.448 213 Y N -0.057 120.174 120.300 -0.115 0.000 2.163 213 Y HA -0.198 4.359 4.550 0.012 0.000 0.288 213 Y C 1.851 177.666 175.900 -0.141 0.000 1.136 213 Y CA 1.727 59.750 58.100 -0.129 0.000 1.147 213 Y CB -0.699 37.651 38.460 -0.183 0.000 0.987 213 Y HN 0.115 nan 8.280 nan 0.000 0.509 214 F N 0.205 119.774 119.950 -0.634 0.000 2.171 214 F HA -0.253 4.280 4.527 0.010 0.000 0.300 214 F C 2.096 177.672 175.800 -0.373 0.000 1.090 214 F CA 1.452 59.067 58.000 -0.642 0.000 1.293 214 F CB -0.088 38.678 39.000 -0.389 0.000 1.013 214 F HN 0.085 nan 8.300 nan 0.000 0.486 215 M N -0.373 119.253 119.600 0.044 0.000 2.319 215 M HA -0.135 4.352 4.480 0.012 0.000 0.265 215 M C 0.501 176.761 176.300 -0.067 0.000 1.068 215 M CA 0.715 56.027 55.300 0.020 0.000 1.118 215 M CB -1.299 31.302 32.600 0.001 0.000 1.395 215 M HN 0.020 nan 8.290 nan 0.000 0.435 216 N N 1.917 120.543 118.700 -0.124 0.000 2.405 216 N HA 0.051 4.798 4.740 0.012 0.000 0.260 216 N C -2.070 173.335 175.510 -0.174 0.000 1.152 216 N CA -1.294 51.687 53.050 -0.115 0.000 0.948 216 N CB 1.454 39.889 38.487 -0.086 0.000 1.111 216 N HN -0.082 nan 8.380 nan 0.000 0.485 217 P HA -0.061 nan 4.420 nan 0.000 0.219 217 P C -0.512 176.700 177.300 -0.148 0.000 1.146 217 P CA 1.128 64.141 63.100 -0.145 0.000 0.808 217 P CB 0.202 31.844 31.700 -0.097 0.000 0.779 218 N N 1.581 120.214 118.700 -0.112 0.000 2.645 218 N HA 0.079 4.826 4.740 0.012 0.000 0.233 218 N C -0.182 175.283 175.510 -0.074 0.000 1.058 218 N CA -0.120 52.881 53.050 -0.081 0.000 0.942 218 N CB 0.425 38.886 38.487 -0.043 0.000 1.210 218 N HN 0.187 nan 8.380 nan 0.000 0.512 219 R N 1.766 122.204 120.500 -0.102 0.000 2.229 219 R HA 0.355 4.702 4.340 0.012 0.000 0.332 219 R C -2.049 174.286 176.300 0.058 0.000 0.989 219 R CA -1.353 54.730 56.100 -0.028 0.000 0.842 219 R CB 0.809 31.005 30.300 -0.173 0.000 1.119 219 R HN 0.195 nan 8.270 nan 0.000 0.456 220 P HA 0.006 nan 4.420 nan 0.000 0.244 220 P C -0.585 176.783 177.300 0.113 0.000 1.211 220 P CA 0.549 63.709 63.100 0.099 0.000 0.760 220 P CB 0.407 32.173 31.700 0.109 0.000 0.961 221 K N -0.992 119.494 120.400 0.144 0.000 2.578 221 K HA 0.334 4.661 4.320 0.012 0.000 0.269 221 K C -1.644 175.032 176.600 0.126 0.000 0.941 221 K CA -0.722 55.627 56.287 0.104 0.000 0.847 221 K CB 2.033 34.570 32.500 0.061 0.000 1.397 221 K HN -0.378 nan 8.250 nan 0.000 0.422 222 V N 5.216 125.172 119.914 0.070 0.000 2.353 222 V HA 0.311 4.438 4.120 0.012 0.000 0.264 222 V C -0.292 175.831 176.094 0.048 0.000 1.049 222 V CA -0.340 62.010 62.300 0.084 0.000 0.896 222 V CB 0.231 32.087 31.823 0.056 0.000 1.025 222 V HN 0.542 nan 8.190 nan 0.000 0.475 223 L N 4.687 125.989 121.223 0.132 0.000 2.331 223 L HA 0.641 4.988 4.340 0.012 0.000 0.275 223 L C -0.229 176.786 176.870 0.241 0.000 1.022 223 L CA -0.516 54.350 54.840 0.042 0.000 0.812 223 L CB 1.983 43.889 42.059 -0.254 0.000 1.257 223 L HN 0.579 nan 8.230 nan 0.000 0.435 224 N N 1.024 119.795 118.700 0.119 0.000 2.336 224 N HA 0.477 5.224 4.740 0.012 0.000 0.290 224 N C -1.624 173.845 175.510 -0.069 0.000 1.058 224 N CA -0.408 52.700 53.050 0.096 0.000 0.865 224 N CB 2.276 40.782 38.487 0.032 0.000 1.581 224 N HN 0.199 nan 8.380 nan 0.000 0.480 225 V N 4.999 124.829 119.914 -0.139 0.000 2.370 225 V HA 0.416 4.543 4.120 0.012 0.000 0.283 225 V C 0.951 176.958 176.094 -0.145 0.000 1.023 225 V CA -0.490 61.654 62.300 -0.260 0.000 0.857 225 V CB 0.907 32.446 31.823 -0.472 0.000 0.985 225 V HN 0.792 nan 8.190 nan 0.000 0.443 226 I N 1.722 122.211 120.570 -0.135 0.000 4.541 226 I HA 0.295 4.472 4.170 0.012 0.000 0.337 226 I C 0.915 176.933 176.117 -0.165 0.000 1.338 226 I CA 0.217 61.442 61.300 -0.125 0.000 1.244 226 I CB 0.987 38.913 38.000 -0.124 0.000 1.417 226 I HN 0.528 nan 8.210 nan 0.000 0.501 227 S N 1.014 116.649 115.700 -0.109 0.000 2.855 227 S HA 0.317 4.794 4.470 0.012 0.000 0.249 227 S C 0.136 174.820 174.600 0.139 0.000 1.033 227 S CA -0.441 57.719 58.200 -0.067 0.000 1.038 227 S CB 0.071 63.224 63.200 -0.077 0.000 0.960 227 S HN 0.305 nan 8.310 nan 0.000 0.548 228 L N 3.250 124.563 121.223 0.151 0.000 2.462 228 L HA 0.465 4.812 4.340 0.012 0.000 0.283 228 L C 0.062 177.164 176.870 0.387 0.000 1.166 228 L CA 0.371 55.332 54.840 0.202 0.000 0.964 228 L CB -0.223 41.903 42.059 0.112 0.000 1.294 228 L HN 0.239 nan 8.230 nan 0.000 0.449 229 E N 4.466 124.855 120.200 0.315 0.000 2.194 229 E HA 0.075 4.432 4.350 0.012 0.000 0.284 229 E C -0.323 176.335 176.600 0.098 0.000 1.035 229 E CA -0.288 56.154 56.400 0.070 0.000 0.836 229 E CB 0.593 30.176 29.700 -0.196 0.000 1.070 229 E HN 0.598 nan 8.360 nan 0.000 0.401 230 F N 1.913 121.848 119.950 -0.026 0.000 2.708 230 F HA 0.231 4.764 4.527 0.011 0.000 0.300 230 F C 1.288 177.052 175.800 -0.060 0.000 1.118 230 F CA -0.357 57.639 58.000 -0.007 0.000 1.307 230 F CB -0.069 38.971 39.000 0.066 0.000 0.986 230 F HN 0.235 nan 8.300 nan 0.000 0.522 231 S N -0.448 114.960 115.700 -0.487 0.000 2.537 231 S HA -0.201 4.276 4.470 0.012 0.000 0.240 231 S C 0.969 175.357 174.600 -0.355 0.000 0.981 231 S CA 0.977 58.891 58.200 -0.476 0.000 0.948 231 S CB -0.669 62.239 63.200 -0.487 0.000 0.759 231 S HN 0.704 nan 8.310 nan 0.000 0.531 232 D N 1.226 121.478 120.400 -0.246 0.000 2.593 232 D HA 0.096 4.743 4.640 0.012 0.000 0.241 232 D C 0.304 176.580 176.300 -0.041 0.000 1.257 232 D CA -0.112 53.775 54.000 -0.189 0.000 0.828 232 D CB 0.131 40.804 40.800 -0.212 0.000 1.049 232 D HN 0.446 nan 8.370 nan 0.000 0.490 233 T N -2.521 112.061 114.554 0.046 0.000 2.926 233 T HA 0.393 4.750 4.350 0.012 0.000 0.289 233 T C 0.848 175.639 174.700 0.153 0.000 1.054 233 T CA -0.743 61.431 62.100 0.124 0.000 1.015 233 T CB 2.153 71.150 68.868 0.215 0.000 1.167 233 T HN -0.261 nan 8.240 nan 0.000 0.526 234 K N 0.459 120.956 120.400 0.161 0.000 2.360 234 K HA 0.099 4.426 4.320 0.012 0.000 0.201 234 K C 1.827 178.619 176.600 0.320 0.000 1.046 234 K CA 0.976 57.370 56.287 0.178 0.000 0.945 234 K CB -0.556 32.013 32.500 0.115 0.000 0.750 234 K HN 0.662 nan 8.250 nan 0.000 0.464 235 M N 0.135 119.959 119.600 0.374 0.000 2.562 235 M HA 0.003 4.490 4.480 0.012 0.000 0.257 235 M C 1.873 178.408 176.300 0.392 0.000 1.099 235 M CA 0.748 56.254 55.300 0.344 0.000 1.099 235 M CB 0.085 32.777 32.600 0.153 0.000 1.427 235 M HN 0.193 nan 8.290 nan 0.000 0.489 236 S N 0.861 116.787 115.700 0.377 0.000 2.382 236 S HA -0.176 4.301 4.470 0.012 0.000 0.228 236 S C 1.477 176.142 174.600 0.109 0.000 1.027 236 S CA 1.655 59.972 58.200 0.195 0.000 0.991 236 S CB -0.258 62.938 63.200 -0.007 0.000 0.823 236 S HN 0.646 nan 8.310 nan 0.000 0.469 237 E N 0.379 120.644 120.200 0.109 0.000 2.233 237 E HA -0.164 4.193 4.350 0.012 0.000 0.199 237 E C 1.836 178.451 176.600 0.024 0.000 1.004 237 E CA 1.315 57.756 56.400 0.067 0.000 0.819 237 E CB -0.230 29.535 29.700 0.108 0.000 0.738 237 E HN 0.540 nan 8.360 nan 0.000 0.478 238 L N 0.120 121.341 121.223 -0.002 0.000 2.270 238 L HA 0.041 4.388 4.340 0.012 0.000 0.210 238 L C 0.772 177.525 176.870 -0.196 0.000 1.104 238 L CA 0.132 54.885 54.840 -0.146 0.000 0.804 238 L CB 0.315 42.162 42.059 -0.354 0.000 0.937 238 L HN -0.093 nan 8.230 nan 0.000 0.450 239 V N -0.185 119.668 119.914 -0.102 0.000 2.630 239 V HA 0.319 4.446 4.120 0.012 0.000 0.305 239 V C -0.681 175.363 176.094 -0.083 0.000 1.046 239 V CA -0.525 61.703 62.300 -0.119 0.000 0.934 239 V CB 2.014 33.843 31.823 0.010 0.000 1.003 239 V HN 0.114 nan 8.190 nan 0.000 0.451 240 E N 2.068 122.200 120.200 -0.114 0.000 2.361 240 E HA 0.443 4.800 4.350 0.012 0.000 0.270 240 E C -0.607 175.872 176.600 -0.202 0.000 0.911 240 E CA -0.541 55.785 56.400 -0.124 0.000 0.818 240 E CB 1.784 31.408 29.700 -0.128 0.000 1.332 240 E HN 0.694 nan 8.360 nan 0.000 0.402 241 V N 2.226 122.026 119.914 -0.190 0.000 3.230 241 V HA 0.246 4.373 4.120 0.012 0.000 0.302 241 V C -2.199 173.571 176.094 -0.539 0.000 1.158 241 V CA -1.057 60.973 62.300 -0.451 0.000 1.279 241 V CB -0.185 31.529 31.823 -0.181 0.000 0.983 241 V HN 0.607 nan 8.190 nan 0.000 0.506 242 P HA 0.138 nan 4.420 nan 0.000 0.268 242 P C 0.242 177.334 177.300 -0.346 0.000 1.205 242 P CA 0.103 62.913 63.100 -0.485 0.000 0.771 242 P CB 0.394 31.846 31.700 -0.414 0.000 0.858 243 D N 1.954 122.201 120.400 -0.255 0.000 2.133 243 D HA -0.181 4.466 4.640 0.012 0.000 0.195 243 D C 1.658 177.808 176.300 -0.250 0.000 0.997 243 D CA 1.360 55.229 54.000 -0.218 0.000 0.840 243 D CB -0.338 40.359 40.800 -0.173 0.000 0.947 243 D HN 0.301 nan 8.370 nan 0.000 0.452 244 I N 1.110 121.510 120.570 -0.283 0.000 2.208 244 I HA -0.246 3.931 4.170 0.012 0.000 0.245 244 I C 2.105 177.954 176.117 -0.447 0.000 1.097 244 I CA 1.351 62.446 61.300 -0.342 0.000 1.363 244 I CB -0.345 37.400 38.000 -0.426 0.000 1.051 244 I HN -0.064 nan 8.210 nan 0.000 0.413 245 A N -0.148 122.356 122.820 -0.527 0.000 1.933 245 A HA -0.247 4.080 4.320 0.012 0.000 0.218 245 A C 2.480 179.702 177.584 -0.604 0.000 1.175 245 A CA 1.914 53.390 52.037 -0.934 0.000 0.628 245 A CB -0.651 17.939 19.000 -0.685 0.000 0.814 245 A HN 0.491 nan 8.150 nan 0.000 0.444 246 K N -0.575 119.620 120.400 -0.342 0.000 2.116 246 K HA -0.103 4.224 4.320 0.012 0.000 0.203 246 K C 2.087 178.591 176.600 -0.160 0.000 1.052 246 K CA 1.376 57.548 56.287 -0.192 0.000 0.952 246 K CB -0.071 32.339 32.500 -0.149 0.000 0.729 246 K HN 0.270 nan 8.250 nan 0.000 0.446 247 K N 1.027 121.315 120.400 -0.187 0.000 2.057 247 K HA -0.079 4.248 4.320 0.012 0.000 0.207 247 K C 1.857 178.396 176.600 -0.101 0.000 1.049 247 K CA 1.296 57.501 56.287 -0.135 0.000 0.931 247 K CB -0.054 32.358 32.500 -0.147 0.000 0.714 247 K HN 0.134 nan 8.250 nan 0.000 0.440 248 L N -0.279 120.858 121.223 -0.143 0.000 2.127 248 L HA 0.069 4.416 4.340 0.012 0.000 0.203 248 L C 1.061 178.009 176.870 0.130 0.000 1.080 248 L CA 0.027 54.865 54.840 -0.004 0.000 0.768 248 L CB -0.527 41.511 42.059 -0.035 0.000 0.924 248 L HN 0.061 nan 8.230 nan 0.000 0.444 249 S N -0.339 115.391 115.700 0.050 0.000 2.953 249 S HA -0.205 4.272 4.470 0.012 0.000 0.348 249 S C 0.823 175.604 174.600 0.302 0.000 1.215 249 S CA -0.017 58.311 58.200 0.213 0.000 1.019 249 S CB 0.119 63.398 63.200 0.131 0.000 0.726 249 S HN 0.242 nan 8.310 nan 0.000 0.503 250 W N 4.482 125.897 121.300 0.192 0.000 2.407 250 W HA -0.035 4.632 4.660 0.013 0.000 0.305 250 W C 2.320 178.950 176.519 0.186 0.000 1.196 250 W CA 0.708 58.172 57.345 0.198 0.000 1.311 250 W CB -1.397 28.219 29.460 0.260 0.000 1.135 250 W HN 0.651 nan 8.180 nan 0.000 0.514 251 V N 0.374 120.564 119.914 0.460 0.000 2.392 251 V HA -0.264 3.863 4.120 0.012 0.000 0.249 251 V C 2.283 178.495 176.094 0.197 0.000 1.059 251 V CA 2.009 64.495 62.300 0.310 0.000 1.051 251 V CB -0.762 31.150 31.823 0.147 0.000 0.658 251 V HN 0.059 nan 8.190 nan 0.000 0.455 252 E N 0.294 120.575 120.200 0.136 0.000 2.208 252 E HA -0.097 4.260 4.350 0.012 0.000 0.193 252 E C 1.643 178.232 176.600 -0.018 0.000 0.988 252 E CA 0.763 57.195 56.400 0.054 0.000 0.828 252 E CB -0.143 29.572 29.700 0.026 0.000 0.763 252 E HN 0.628 nan 8.360 nan 0.000 0.478 253 N N -1.072 117.550 118.700 -0.131 0.000 2.197 253 N HA 0.020 4.767 4.740 0.012 0.000 0.201 253 N C 0.389 175.661 175.510 -0.396 0.000 1.148 253 N CA 0.241 53.072 53.050 -0.364 0.000 0.883 253 N CB 0.538 38.626 38.487 -0.664 0.000 1.012 253 N HN 0.179 nan 8.380 nan 0.000 0.507 254 Y N -1.933 118.430 120.300 0.105 0.000 2.459 254 Y HA 0.233 4.790 4.550 0.012 0.000 0.271 254 Y C 0.363 176.249 175.900 -0.024 0.000 1.063 254 Y CA -1.343 56.775 58.100 0.030 0.000 1.216 254 Y CB 0.070 38.515 38.460 -0.024 0.000 1.335 254 Y HN 0.044 nan 8.280 nan 0.000 0.550 255 W N 6.411 127.710 121.300 -0.001 0.000 2.485 255 W HA 0.297 4.964 4.660 0.012 0.000 0.315 255 W C -2.631 173.716 176.519 -0.286 0.000 1.304 255 W CA -1.818 55.411 57.345 -0.193 0.000 1.345 255 W CB 0.667 30.116 29.460 -0.018 0.000 1.368 255 W HN 0.010 nan 8.180 nan 0.000 0.497 256 P HA -0.016 nan 4.420 nan 0.000 0.271 256 P C 0.285 177.440 177.300 -0.241 0.000 1.233 256 P CA 0.303 63.109 63.100 -0.491 0.000 0.789 256 P CB 1.026 32.300 31.700 -0.709 0.000 0.951 257 D N -0.626 119.707 120.400 -0.113 0.000 2.216 257 D HA -0.081 4.566 4.640 0.012 0.000 0.208 257 D C 0.423 176.699 176.300 -0.041 0.000 0.960 257 D CA 1.001 54.995 54.000 -0.011 0.000 0.861 257 D CB -0.330 40.472 40.800 0.005 0.000 0.985 257 D HN 0.503 nan 8.370 nan 0.000 0.493 258 D N 1.321 121.661 120.400 -0.100 0.000 3.032 258 D HA -0.018 4.629 4.640 0.012 0.000 0.241 258 D C -0.267 175.949 176.300 -0.141 0.000 1.196 258 D CA -0.085 53.859 54.000 -0.094 0.000 0.927 258 D CB -0.464 40.284 40.800 -0.086 0.000 1.129 258 D HN -0.053 nan 8.370 nan 0.000 0.458 259 S N -0.851 114.763 115.700 -0.143 0.000 2.489 259 S HA 0.297 4.774 4.470 0.012 0.000 0.291 259 S C 1.370 175.910 174.600 -0.099 0.000 1.151 259 S CA -0.637 57.454 58.200 -0.182 0.000 1.082 259 S CB 2.000 65.032 63.200 -0.281 0.000 1.019 259 S HN 0.147 nan 8.310 nan 0.000 0.492 260 V N 0.177 119.960 119.914 -0.218 0.000 2.488 260 V HA 0.235 4.362 4.120 0.012 0.000 0.246 260 V C 0.659 176.638 176.094 -0.192 0.000 1.046 260 V CA 0.427 62.572 62.300 -0.258 0.000 1.053 260 V CB -1.262 30.296 31.823 -0.442 0.000 0.679 260 V HN 0.667 nan 8.190 nan 0.000 0.458 261 F N 2.743 122.655 119.950 -0.064 0.000 2.440 261 F HA 0.513 5.047 4.527 0.012 0.000 0.323 261 F C -1.845 174.042 175.800 0.144 0.000 1.192 261 F CA -2.544 55.380 58.000 -0.126 0.000 1.252 261 F CB -0.511 38.176 39.000 -0.521 0.000 1.214 261 F HN 0.071 nan 8.300 nan 0.000 0.578 262 P HA 0.117 nan 4.420 nan 0.000 0.293 262 P C -0.984 176.442 177.300 0.211 0.000 1.300 262 P CA -0.685 62.614 63.100 0.331 0.000 0.792 262 P CB 1.096 32.989 31.700 0.320 0.000 0.925 263 K N 5.779 126.209 120.400 0.051 0.000 2.472 263 K HA 0.096 4.423 4.320 0.012 0.000 0.280 263 K C -1.796 174.257 176.600 -0.912 0.000 1.028 263 K CA -1.252 54.647 56.287 -0.647 0.000 1.045 263 K CB -0.077 32.129 32.500 -0.490 0.000 0.902 263 K HN 0.376 nan 8.250 nan 0.000 0.478 264 P HA 0.046 nan 4.420 nan 0.000 0.276 264 P C -1.106 175.649 177.300 -0.908 0.000 1.230 264 P CA 0.017 62.694 63.100 -0.705 0.000 0.776 264 P CB 0.388 31.793 31.700 -0.492 0.000 0.888 265 F N 2.507 122.330 119.950 -0.212 0.000 2.434 265 F HA 0.194 4.728 4.527 0.011 0.000 0.367 265 F C 0.698 176.330 175.800 -0.279 0.000 1.093 265 F CA -0.610 57.263 58.000 -0.212 0.000 1.085 265 F CB 1.299 40.186 39.000 -0.188 0.000 1.322 265 F HN 0.080 nan 8.300 nan 0.000 0.452 266 V N -0.127 119.722 119.914 -0.108 0.000 2.872 266 V HA 0.325 4.452 4.120 0.012 0.000 0.367 266 V C 0.379 176.431 176.094 -0.071 0.000 1.343 266 V CA -0.225 61.989 62.300 -0.143 0.000 1.219 266 V CB 0.350 32.238 31.823 0.108 0.000 1.308 266 V HN 0.504 nan 8.190 nan 0.000 0.610 267 Q N 0.972 120.712 119.800 -0.101 0.000 2.324 267 Q HA 0.346 4.693 4.340 0.012 0.000 0.207 267 Q C 0.470 176.451 176.000 -0.031 0.000 0.928 267 Q CA 0.967 56.804 55.803 0.057 0.000 0.890 267 Q CB 0.429 29.240 28.738 0.120 0.000 1.001 267 Q HN 0.580 nan 8.270 nan 0.000 0.517 268 K N 0.546 120.748 120.400 -0.330 0.000 2.425 268 K HA 0.364 4.691 4.320 0.012 0.000 0.259 268 K C -1.281 175.043 176.600 -0.460 0.000 0.978 268 K CA -0.251 55.772 56.287 -0.439 0.000 0.883 268 K CB 1.280 33.213 32.500 -0.946 0.000 1.110 268 K HN 0.050 nan 8.250 nan 0.000 0.436 269 Y N 0.199 120.541 120.300 0.070 0.000 2.409 269 Y HA 0.255 4.811 4.550 0.011 0.000 0.343 269 Y C 0.007 176.162 175.900 0.425 0.000 0.973 269 Y CA -1.024 57.204 58.100 0.213 0.000 1.064 269 Y CB 2.028 40.503 38.460 0.026 0.000 1.207 269 Y HN 0.557 nan 8.280 nan 0.000 0.452 270 C N 6.189 125.820 119.300 0.553 0.000 2.273 270 C HA 0.716 5.183 4.460 0.012 0.000 0.328 270 C C -0.716 174.268 174.990 -0.011 0.000 1.275 270 C CA -0.764 58.344 59.018 0.150 0.000 1.704 270 C CB -1.347 26.388 27.740 -0.009 0.000 2.326 270 C HN 0.740 nan 8.230 nan 0.000 0.517 271 L N 7.243 128.362 121.223 -0.173 0.000 2.313 271 L HA 0.650 4.997 4.340 0.012 0.000 0.283 271 L C -0.216 176.536 176.870 -0.197 0.000 1.013 271 L CA -0.272 54.486 54.840 -0.136 0.000 0.816 271 L CB 1.387 43.401 42.059 -0.075 0.000 1.236 271 L HN 0.579 nan 8.230 nan 0.000 0.419 272 M N 2.763 122.306 119.600 -0.093 0.000 2.213 272 M HA 0.652 5.139 4.480 0.012 0.000 0.286 272 M C -0.296 176.152 176.300 0.246 0.000 1.008 272 M CA -0.344 54.972 55.300 0.026 0.000 0.937 272 M CB 2.462 35.098 32.600 0.061 0.000 1.600 272 M HN 0.662 nan 8.290 nan 0.000 0.450 273 G N 1.765 110.767 108.800 0.337 0.000 2.719 273 G HA2 0.657 4.624 3.960 0.012 0.000 0.298 273 G HA3 0.657 4.624 3.960 0.012 0.000 0.298 273 G C -0.876 174.180 174.900 0.260 0.000 1.411 273 G CA -0.743 44.542 45.100 0.308 0.000 0.991 273 G HN 0.702 nan 8.290 nan 0.000 0.509 274 V N -0.113 119.853 119.914 0.087 0.000 3.214 274 V HA 0.583 4.710 4.120 0.012 0.000 0.306 274 V C 0.775 176.841 176.094 -0.047 0.000 1.078 274 V CA -0.870 61.325 62.300 -0.175 0.000 1.077 274 V CB 1.198 32.819 31.823 -0.336 0.000 1.121 274 V HN 0.896 nan 8.190 nan 0.000 0.468 275 Q N 0.394 120.148 119.800 -0.076 0.000 2.333 275 Q HA 0.007 4.354 4.340 0.012 0.000 0.299 275 Q C 0.004 176.001 176.000 -0.004 0.000 1.067 275 Q CA 1.127 56.915 55.803 -0.025 0.000 0.943 275 Q CB 0.022 28.735 28.738 -0.042 0.000 1.233 275 Q HN 1.001 nan 8.270 nan 0.000 0.401 276 D N 1.011 121.427 120.400 0.026 0.000 3.090 276 D HA -0.137 4.510 4.640 0.012 0.000 0.215 276 D C -0.977 175.379 176.300 0.092 0.000 1.140 276 D CA 1.133 55.166 54.000 0.054 0.000 0.937 276 D CB -1.380 39.434 40.800 0.022 0.000 1.108 276 D HN 0.406 nan 8.370 nan 0.000 0.420 277 S N -0.264 115.486 115.700 0.083 0.000 2.580 277 S HA 0.458 4.935 4.470 0.012 0.000 0.274 277 S C -0.186 174.506 174.600 0.153 0.000 1.329 277 S CA -0.331 57.924 58.200 0.093 0.000 1.036 277 S CB 1.446 64.680 63.200 0.057 0.000 0.919 277 S HN 0.326 nan 8.310 nan 0.000 0.515 278 Y N 0.727 121.022 120.300 -0.007 0.000 2.470 278 Y HA 0.433 4.990 4.550 0.011 0.000 0.341 278 Y C -0.893 174.974 175.900 -0.055 0.000 1.021 278 Y CA -0.468 57.630 58.100 -0.003 0.000 1.025 278 Y CB 1.666 40.164 38.460 0.064 0.000 1.266 278 Y HN 0.556 nan 8.280 nan 0.000 0.448 279 T N 5.713 119.758 114.554 -0.848 0.000 2.815 279 T HA 0.177 4.534 4.350 0.012 0.000 0.289 279 T C -1.018 173.093 174.700 -0.983 0.000 1.000 279 T CA -0.613 61.080 62.100 -0.680 0.000 0.958 279 T CB 0.767 69.350 68.868 -0.475 0.000 0.944 279 T HN 0.569 nan 8.240 nan 0.000 0.442 280 D N 1.336 121.418 120.400 -0.530 0.000 2.361 280 D HA 0.187 4.834 4.640 0.012 0.000 0.239 280 D C 0.156 176.452 176.300 -0.006 0.000 1.200 280 D CA -0.614 53.302 54.000 -0.140 0.000 0.915 280 D CB 0.427 41.474 40.800 0.412 0.000 1.170 280 D HN 0.290 nan 8.370 nan 0.000 0.444 281 F N 2.039 122.123 119.950 0.222 0.000 2.635 281 F HA 0.057 4.590 4.527 0.011 0.000 0.379 281 F C 1.251 177.281 175.800 0.383 0.000 1.094 281 F CA 0.942 59.038 58.000 0.161 0.000 1.300 281 F CB 0.125 39.037 39.000 -0.146 0.000 1.035 281 F HN 0.299 nan 8.300 nan 0.000 0.581 282 H N 1.017 120.162 119.070 0.126 0.000 2.887 282 H HA 0.553 5.116 4.556 0.012 0.000 0.290 282 H C -1.701 173.573 175.328 -0.090 0.000 1.429 282 H CA -1.433 54.696 56.048 0.134 0.000 1.137 282 H CB 0.894 30.720 29.762 0.106 0.000 1.824 282 H HN 0.501 nan 8.280 nan 0.000 0.520 283 I N 1.933 122.466 120.570 -0.061 0.000 2.439 283 I HA 0.092 4.269 4.170 0.012 0.000 0.283 283 I C -0.386 175.751 176.117 0.033 0.000 1.023 283 I CA -0.668 60.567 61.300 -0.108 0.000 1.100 283 I CB 1.541 39.468 38.000 -0.123 0.000 1.238 283 I HN 0.406 nan 8.210 nan 0.000 0.445 284 D N 6.580 126.977 120.400 -0.006 0.000 2.730 284 D HA -0.096 4.551 4.640 0.012 0.000 0.225 284 D C 0.003 176.228 176.300 -0.125 0.000 1.107 284 D CA 0.763 54.708 54.000 -0.093 0.000 0.837 284 D CB 0.504 41.144 40.800 -0.267 0.000 1.171 284 D HN 0.260 nan 8.370 nan 0.000 0.498 285 F N -0.465 119.610 119.950 0.208 0.000 2.548 285 F HA 0.173 4.707 4.527 0.012 0.000 0.403 285 F C 1.559 177.536 175.800 0.295 0.000 1.004 285 F CA -0.302 57.838 58.000 0.233 0.000 1.177 285 F CB -0.515 38.627 39.000 0.237 0.000 0.974 285 F HN 0.480 nan 8.300 nan 0.000 0.541 286 G N 1.707 110.691 108.800 0.306 0.000 2.143 286 G HA2 0.093 4.060 3.960 0.012 0.000 0.248 286 G HA3 0.093 4.060 3.960 0.012 0.000 0.248 286 G C 0.966 175.908 174.900 0.071 0.000 0.991 286 G CA 0.226 45.414 45.100 0.146 0.000 0.689 286 G HN 2.498 nan 8.290 nan 0.000 0.522 287 G N -0.856 107.956 108.800 0.021 0.000 2.283 287 G HA2 0.074 4.041 3.960 0.012 0.000 0.280 287 G HA3 0.074 4.041 3.960 0.012 0.000 0.280 287 G C 0.726 175.560 174.900 -0.110 0.000 1.029 287 G CA 1.465 46.545 45.100 -0.034 0.000 0.840 287 G HN 2.466 nan 8.290 nan 0.000 0.505 288 T N -1.719 112.752 114.554 -0.139 0.000 2.913 288 T HA 0.649 5.006 4.350 0.012 0.000 0.297 288 T C 0.685 175.208 174.700 -0.296 0.000 1.029 288 T CA 0.168 62.135 62.100 -0.222 0.000 1.104 288 T CB 1.879 70.665 68.868 -0.136 0.000 0.964 288 T HN 0.358 nan 8.240 nan 0.000 0.532 289 S N 0.632 116.071 115.700 -0.434 0.000 2.632 289 S HA 0.647 5.124 4.470 0.012 0.000 0.271 289 S C -0.212 174.038 174.600 -0.584 0.000 1.260 289 S CA -0.785 57.154 58.200 -0.435 0.000 1.010 289 S CB 1.371 64.391 63.200 -0.299 0.000 0.965 289 S HN 0.869 nan 8.310 nan 0.000 0.534 290 V N 2.565 122.321 119.914 -0.264 0.000 3.159 290 V HA 0.816 4.943 4.120 0.012 0.000 0.308 290 V C -2.023 174.088 176.094 0.028 0.000 1.190 290 V CA -0.862 61.327 62.300 -0.183 0.000 1.037 290 V CB 2.023 33.684 31.823 -0.270 0.000 1.060 290 V HN 0.985 nan 8.190 nan 0.000 0.437 291 W N 3.910 125.085 121.300 -0.207 0.000 2.785 291 W HA 0.728 5.393 4.660 0.010 0.000 0.333 291 W C -2.578 173.675 176.519 -0.444 0.000 1.062 291 W CA -1.154 55.949 57.345 -0.403 0.000 1.233 291 W CB 0.942 30.138 29.460 -0.440 0.000 1.413 291 W HN 0.552 nan 8.180 nan 0.000 0.489 292 Y N 1.888 122.156 120.300 -0.053 0.000 2.391 292 Y HA 0.329 4.885 4.550 0.010 0.000 0.341 292 Y C -0.678 175.321 175.900 0.165 0.000 0.965 292 Y CA -0.837 57.266 58.100 0.004 0.000 1.067 292 Y CB 2.263 40.715 38.460 -0.014 0.000 1.199 292 Y HN 0.599 nan 8.280 nan 0.000 0.450 293 H N 1.672 120.937 119.070 0.325 0.000 2.823 293 H HA 0.597 5.159 4.556 0.009 0.000 0.332 293 H C -1.654 173.804 175.328 0.217 0.000 0.980 293 H CA -0.697 55.521 56.048 0.284 0.000 1.286 293 H CB 1.070 31.041 29.762 0.348 0.000 1.541 293 H HN 0.482 nan 8.280 nan 0.000 0.521 294 V N 7.616 127.384 119.914 -0.244 0.000 2.427 294 V HA -0.021 4.106 4.120 0.012 0.000 0.268 294 V C 1.196 177.159 176.094 -0.218 0.000 1.046 294 V CA -0.062 62.132 62.300 -0.176 0.000 0.970 294 V CB 0.682 32.431 31.823 -0.122 0.000 1.001 294 V HN 0.782 nan 8.190 nan 0.000 0.476 295 L N 7.113 128.283 121.223 -0.088 0.000 2.068 295 L HA 0.219 4.566 4.340 0.012 0.000 0.204 295 L C 0.516 177.462 176.870 0.126 0.000 1.076 295 L CA 1.396 56.284 54.840 0.080 0.000 0.753 295 L CB 0.060 42.169 42.059 0.084 0.000 0.910 295 L HN 0.765 nan 8.230 nan 0.000 0.439 296 W N -2.005 119.325 121.300 0.050 0.000 3.425 296 W HA 0.559 5.224 4.660 0.009 0.000 0.318 296 W C -0.164 176.369 176.519 0.022 0.000 1.201 296 W CA -0.598 56.767 57.345 0.032 0.000 1.212 296 W CB 0.003 29.495 29.460 0.053 0.000 1.355 296 W HN 0.289 nan 8.180 nan 0.000 0.515 297 G N 1.582 110.604 108.800 0.369 0.000 2.341 297 G HA2 0.091 4.058 3.960 0.012 0.000 0.196 297 G HA3 0.091 4.058 3.960 0.012 0.000 0.196 297 G C -1.370 173.590 174.900 0.100 0.000 1.231 297 G CA -0.076 45.182 45.100 0.262 0.000 1.155 297 G HN 0.992 nan 8.290 nan 0.000 0.529 298 E N -0.219 120.015 120.200 0.056 0.000 2.522 298 E HA 0.534 4.891 4.350 0.012 0.000 0.315 298 E C -1.222 175.371 176.600 -0.010 0.000 0.917 298 E CA -0.686 55.722 56.400 0.013 0.000 0.796 298 E CB 1.171 30.880 29.700 0.015 0.000 1.323 298 E HN 0.451 nan 8.360 nan 0.000 0.397 299 K N 3.487 123.873 120.400 -0.024 0.000 2.123 299 K HA 0.601 4.928 4.320 0.012 0.000 0.259 299 K C -0.830 175.715 176.600 -0.093 0.000 0.960 299 K CA -0.426 55.804 56.287 -0.095 0.000 0.872 299 K CB 1.220 33.667 32.500 -0.088 0.000 1.079 299 K HN 0.447 nan 8.250 nan 0.000 0.440 300 I N 4.281 124.710 120.570 -0.234 0.000 2.439 300 I HA 0.287 4.464 4.170 0.012 0.000 0.283 300 I C -0.968 174.826 176.117 -0.540 0.000 1.023 300 I CA -0.661 60.473 61.300 -0.277 0.000 1.100 300 I CB 0.878 38.722 38.000 -0.259 0.000 1.238 300 I HN 0.423 nan 8.210 nan 0.000 0.445 301 F N 5.239 124.922 119.950 -0.445 0.000 2.394 301 F HA 0.377 4.911 4.527 0.012 0.000 0.340 301 F C -0.340 175.118 175.800 -0.571 0.000 1.105 301 F CA -0.415 57.354 58.000 -0.385 0.000 1.124 301 F CB 0.964 39.828 39.000 -0.228 0.000 1.145 301 F HN 0.266 nan 8.300 nan 0.000 0.505 302 Y N 4.069 124.455 120.300 0.144 0.000 2.491 302 Y HA 0.452 5.011 4.550 0.015 0.000 0.334 302 Y C -0.401 175.724 175.900 0.375 0.000 0.969 302 Y CA -0.695 57.501 58.100 0.160 0.000 1.241 302 Y CB 0.509 39.044 38.460 0.125 0.000 1.105 302 Y HN 0.289 nan 8.280 nan 0.000 0.503 303 L N 4.925 126.409 121.223 0.434 0.000 2.307 303 L HA 0.520 4.867 4.340 0.012 0.000 0.282 303 L C -0.541 176.679 176.870 0.582 0.000 1.051 303 L CA -0.633 54.522 54.840 0.525 0.000 0.804 303 L CB 1.022 43.312 42.059 0.386 0.000 1.197 303 L HN 0.430 nan 8.230 nan 0.000 0.431 304 I N 2.938 123.822 120.570 0.524 0.000 2.466 304 I HA 0.285 4.462 4.170 0.012 0.000 0.289 304 I C 0.058 176.113 176.117 -0.103 0.000 1.026 304 I CA -0.687 60.744 61.300 0.217 0.000 1.078 304 I CB 1.851 39.879 38.000 0.045 0.000 1.249 304 I HN 0.620 nan 8.210 nan 0.000 0.429 305 K N 7.323 127.474 120.400 -0.415 0.000 2.382 305 K HA 0.230 4.557 4.320 0.012 0.000 0.275 305 K C -2.057 174.083 176.600 -0.768 0.000 1.009 305 K CA -1.047 54.529 56.287 -1.186 0.000 0.970 305 K CB 0.813 32.946 32.500 -0.611 0.000 0.934 305 K HN 0.192 nan 8.250 nan 0.000 0.479 306 P HA 0.022 nan 4.420 nan 0.000 0.228 306 P C -0.812 176.319 177.300 -0.282 0.000 1.748 306 P CA -0.173 62.639 63.100 -0.481 0.000 0.909 306 P CB -0.139 31.274 31.700 -0.477 0.000 1.882 307 T N -3.377 111.042 114.554 -0.225 0.000 2.868 307 T HA 0.116 4.473 4.350 0.012 0.000 0.292 307 T C 1.043 175.698 174.700 -0.076 0.000 1.028 307 T CA -0.460 61.563 62.100 -0.128 0.000 1.059 307 T CB 0.830 69.638 68.868 -0.100 0.000 0.991 307 T HN -0.073 nan 8.240 nan 0.000 0.531 308 D N 0.532 120.904 120.400 -0.046 0.000 2.126 308 D HA -0.174 4.473 4.640 0.012 0.000 0.190 308 D C 1.789 178.086 176.300 -0.005 0.000 1.001 308 D CA 1.815 55.803 54.000 -0.019 0.000 0.841 308 D CB -0.353 40.440 40.800 -0.011 0.000 0.949 308 D HN 0.902 nan 8.370 nan 0.000 0.446 309 E N 0.497 120.690 120.200 -0.011 0.000 2.021 309 E HA -0.244 4.113 4.350 0.012 0.000 0.200 309 E C 1.797 178.409 176.600 0.022 0.000 1.015 309 E CA 1.281 57.681 56.400 -0.001 0.000 0.824 309 E CB 0.011 29.700 29.700 -0.018 0.000 0.762 309 E HN 0.160 nan 8.360 nan 0.000 0.454 310 N N 0.666 119.367 118.700 0.002 0.000 2.069 310 N HA -0.166 4.581 4.740 0.012 0.000 0.191 310 N C 2.171 177.763 175.510 0.136 0.000 1.031 310 N CA 1.077 54.157 53.050 0.051 0.000 0.852 310 N CB -0.472 37.994 38.487 -0.034 0.000 1.018 310 N HN 0.262 nan 8.380 nan 0.000 0.423 311 L N 0.666 121.926 121.223 0.062 0.000 2.187 311 L HA -0.142 4.205 4.340 0.012 0.000 0.213 311 L C 2.328 179.287 176.870 0.148 0.000 1.100 311 L CA 0.928 55.828 54.840 0.100 0.000 0.765 311 L CB -0.367 41.711 42.059 0.032 0.000 0.904 311 L HN 0.150 nan 8.230 nan 0.000 0.437 312 A N 0.063 122.947 122.820 0.107 0.000 1.861 312 A HA -0.107 4.220 4.320 0.012 0.000 0.212 312 A C 2.351 180.008 177.584 0.122 0.000 1.199 312 A CA 0.758 52.848 52.037 0.089 0.000 0.613 312 A CB -0.338 18.697 19.000 0.058 0.000 0.846 312 A HN 0.239 nan 8.150 nan 0.000 0.446 313 R N -1.847 118.756 120.500 0.172 0.000 2.127 313 R HA -0.184 4.163 4.340 0.012 0.000 0.238 313 R C 2.061 178.557 176.300 0.327 0.000 1.134 313 R CA 1.776 58.034 56.100 0.264 0.000 0.975 313 R CB -0.474 29.993 30.300 0.278 0.000 0.865 313 R HN 0.735 nan 8.270 nan 0.000 0.447 314 Y N 1.430 121.773 120.300 0.072 0.000 2.184 314 Y HA -0.147 4.410 4.550 0.013 0.000 0.290 314 Y C 2.223 178.083 175.900 -0.067 0.000 1.129 314 Y CA 1.570 59.477 58.100 -0.322 0.000 1.144 314 Y CB -0.245 38.044 38.460 -0.284 0.000 0.995 314 Y HN 0.009 nan 8.280 nan 0.000 0.513 315 E N -0.410 119.697 120.200 -0.154 0.000 2.204 315 E HA -0.170 4.187 4.350 0.012 0.000 0.195 315 E C 1.968 178.466 176.600 -0.169 0.000 0.990 315 E CA 1.426 57.689 56.400 -0.229 0.000 0.821 315 E CB -0.052 29.619 29.700 -0.048 0.000 0.750 315 E HN 0.549 nan 8.360 nan 0.000 0.477 316 S N 0.172 115.838 115.700 -0.056 0.000 2.345 316 S HA -0.136 4.341 4.470 0.012 0.000 0.219 316 S C 1.243 175.829 174.600 -0.024 0.000 1.031 316 S CA 0.910 59.100 58.200 -0.016 0.000 0.984 316 S CB -0.667 62.567 63.200 0.056 0.000 0.874 316 S HN 0.547 nan 8.310 nan 0.000 0.451 317 W N 3.408 124.602 121.300 -0.177 0.000 2.318 317 W HA -0.232 4.436 4.660 0.013 0.000 0.313 317 W C 2.280 178.648 176.519 -0.252 0.000 1.221 317 W CA 2.010 59.249 57.345 -0.176 0.000 1.266 317 W CB -0.635 28.677 29.460 -0.248 0.000 1.150 317 W HN 0.345 nan 8.180 nan 0.000 0.496 318 S N -0.598 114.894 115.700 -0.347 0.000 2.653 318 S HA -0.049 4.428 4.470 0.012 0.000 0.233 318 S C 1.270 175.618 174.600 -0.421 0.000 0.970 318 S CA 0.912 58.778 58.200 -0.556 0.000 0.947 318 S CB -0.784 62.076 63.200 -0.566 0.000 0.771 318 S HN 0.359 nan 8.310 nan 0.000 0.538 319 S N 0.119 115.618 115.700 -0.335 0.000 2.653 319 S HA 0.230 4.707 4.470 0.012 0.000 0.259 319 S C 0.748 175.225 174.600 -0.204 0.000 1.076 319 S CA 0.115 58.176 58.200 -0.232 0.000 1.051 319 S CB -0.462 62.640 63.200 -0.163 0.000 0.994 319 S HN 0.600 nan 8.310 nan 0.000 0.552 320 S N 1.206 116.776 115.700 -0.217 0.000 2.572 320 S HA 0.295 4.772 4.470 0.012 0.000 0.267 320 S C 1.019 175.511 174.600 -0.179 0.000 1.361 320 S CA -0.026 58.080 58.200 -0.157 0.000 1.009 320 S CB 0.962 64.091 63.200 -0.119 0.000 0.888 320 S HN 0.443 nan 8.310 nan 0.000 0.553 321 V N 1.464 121.307 119.914 -0.118 0.000 3.354 321 V HA 0.033 4.160 4.120 0.012 0.000 0.258 321 V C 1.934 177.965 176.094 -0.104 0.000 1.159 321 V CA 1.597 63.832 62.300 -0.108 0.000 1.125 321 V CB -0.825 30.955 31.823 -0.071 0.000 0.774 321 V HN 1.122 nan 8.190 nan 0.000 0.464 322 T N -2.320 112.181 114.554 -0.088 0.000 3.235 322 T HA 0.028 4.385 4.350 0.012 0.000 0.251 322 T C 1.444 176.099 174.700 -0.075 0.000 1.060 322 T CA 0.670 62.739 62.100 -0.053 0.000 0.949 322 T CB 0.255 69.124 68.868 0.003 0.000 1.020 322 T HN 0.595 nan 8.240 nan 0.000 0.564 323 Q N 2.630 122.294 119.800 -0.226 0.000 2.062 323 Q HA -0.258 4.089 4.340 0.012 0.000 0.209 323 Q C 2.280 178.197 176.000 -0.138 0.000 0.996 323 Q CA 2.503 58.034 55.803 -0.454 0.000 0.859 323 Q CB -0.531 27.760 28.738 -0.744 0.000 0.920 323 Q HN 0.718 nan 8.270 nan 0.000 0.415 324 S N -0.930 114.715 115.700 -0.093 0.000 2.500 324 S HA -0.119 4.358 4.470 0.012 0.000 0.239 324 S C 1.012 175.628 174.600 0.027 0.000 0.989 324 S CA 1.247 59.442 58.200 -0.009 0.000 0.951 324 S CB -0.036 63.120 63.200 -0.074 0.000 0.759 324 S HN 0.511 nan 8.310 nan 0.000 0.523 325 E N 0.174 120.416 120.200 0.070 0.000 2.498 325 E HA 0.243 4.600 4.350 0.012 0.000 0.203 325 E C -0.906 175.841 176.600 0.244 0.000 1.013 325 E CA -0.123 56.350 56.400 0.122 0.000 0.927 325 E CB 1.170 30.906 29.700 0.060 0.000 1.012 325 E HN 0.339 nan 8.360 nan 0.000 0.482 326 V N 1.907 122.040 119.914 0.365 0.000 2.407 326 V HA 0.204 4.331 4.120 0.012 0.000 0.291 326 V C -0.728 175.774 176.094 0.680 0.000 1.018 326 V CA -0.880 61.706 62.300 0.477 0.000 0.842 326 V CB 0.927 33.046 31.823 0.493 0.000 0.996 326 V HN 0.110 nan 8.190 nan 0.000 0.426 327 F N 5.597 125.792 119.950 0.409 0.000 2.468 327 F HA 0.262 4.795 4.527 0.010 0.000 0.356 327 F C 0.981 176.920 175.800 0.232 0.000 1.167 327 F CA -1.087 57.172 58.000 0.433 0.000 1.135 327 F CB 0.364 39.539 39.000 0.292 0.000 1.197 327 F HN 0.569 nan 8.300 nan 0.000 0.569 328 F N 4.793 124.441 119.950 -0.504 0.000 2.184 328 F HA -0.128 4.406 4.527 0.011 0.000 0.301 328 F C 2.116 177.277 175.800 -1.065 0.000 1.076 328 F CA 1.974 59.328 58.000 -1.076 0.000 1.295 328 F CB -0.773 37.037 39.000 -1.984 0.000 1.026 328 F HN 0.510 nan 8.300 nan 0.000 0.494 329 G N -0.501 107.366 108.800 -1.555 0.000 2.516 329 G HA2 -0.273 3.694 3.960 0.012 0.000 0.221 329 G HA3 -0.273 3.694 3.960 0.012 0.000 0.221 329 G C 1.321 175.899 174.900 -0.536 0.000 1.107 329 G CA 1.130 45.611 45.100 -1.031 0.000 0.747 329 G HN 0.378 nan 8.290 nan 0.000 0.567 330 D N -0.037 120.132 120.400 -0.385 0.000 2.305 330 D HA 0.021 4.668 4.640 0.012 0.000 0.206 330 D C 1.966 178.096 176.300 -0.284 0.000 0.974 330 D CA 0.384 54.274 54.000 -0.183 0.000 0.871 330 D CB 0.080 40.884 40.800 0.007 0.000 0.947 330 D HN 0.091 nan 8.370 nan 0.000 0.516 331 K N 1.043 121.158 120.400 -0.475 0.000 2.551 331 K HA 0.062 4.389 4.320 0.012 0.000 0.192 331 K C 0.720 177.038 176.600 -0.471 0.000 1.027 331 K CA 0.034 56.081 56.287 -0.400 0.000 1.059 331 K CB 0.104 32.413 32.500 -0.319 0.000 0.831 331 K HN 0.187 nan 8.250 nan 0.000 0.508 332 V N -3.964 115.633 119.914 -0.529 0.000 3.158 332 V HA 0.375 4.502 4.120 0.012 0.000 0.311 332 V C 0.693 176.630 176.094 -0.262 0.000 1.181 332 V CA -0.859 61.199 62.300 -0.402 0.000 1.054 332 V CB 2.056 33.566 31.823 -0.522 0.000 1.085 332 V HN -0.223 nan 8.190 nan 0.000 0.446 333 D N 0.223 120.507 120.400 -0.192 0.000 2.123 333 D HA 0.097 4.744 4.640 0.012 0.000 0.200 333 D C 0.336 176.543 176.300 -0.155 0.000 0.976 333 D CA 1.470 55.387 54.000 -0.139 0.000 0.831 333 D CB 0.313 41.056 40.800 -0.094 0.000 0.974 333 D HN 0.529 nan 8.370 nan 0.000 0.469 334 K N -0.032 120.251 120.400 -0.195 0.000 2.565 334 K HA 0.294 4.621 4.320 0.012 0.000 0.249 334 K C -1.525 174.862 176.600 -0.355 0.000 0.958 334 K CA -0.432 55.676 56.287 -0.298 0.000 0.806 334 K CB 2.725 35.011 32.500 -0.356 0.000 1.194 334 K HN -0.071 nan 8.250 nan 0.000 0.434 335 C N 4.949 124.100 119.300 -0.249 0.000 2.293 335 C HA 0.489 4.956 4.460 0.012 0.000 0.323 335 C C -0.741 174.270 174.990 0.035 0.000 1.240 335 C CA -0.668 58.352 59.018 0.003 0.000 1.497 335 C CB -0.907 27.002 27.740 0.281 0.000 2.171 335 C HN 0.700 nan 8.230 nan 0.000 0.465 336 Y N 3.861 124.325 120.300 0.274 0.000 2.316 336 Y HA 0.345 4.903 4.550 0.013 0.000 0.331 336 Y C 0.633 176.580 175.900 0.078 0.000 1.083 336 Y CA 0.004 58.220 58.100 0.193 0.000 1.206 336 Y CB 0.715 39.269 38.460 0.156 0.000 1.195 336 Y HN 0.562 nan 8.280 nan 0.000 0.497 337 K N 3.646 124.134 120.400 0.147 0.000 2.264 337 K HA 0.427 4.754 4.320 0.012 0.000 0.277 337 K C -1.320 175.243 176.600 -0.061 0.000 1.067 337 K CA -0.389 55.817 56.287 -0.136 0.000 0.900 337 K CB 0.288 32.704 32.500 -0.139 0.000 1.124 337 K HN 0.800 nan 8.250 nan 0.000 0.469 338 C N 6.187 125.418 119.300 -0.116 0.000 2.258 338 C HA 0.388 4.855 4.460 0.012 0.000 0.321 338 C C -0.351 174.616 174.990 -0.038 0.000 1.168 338 C CA -0.629 58.359 59.018 -0.051 0.000 1.531 338 C CB -0.293 27.416 27.740 -0.052 0.000 2.095 338 C HN 0.640 nan 8.230 nan 0.000 0.449 339 V N 7.436 127.337 119.914 -0.022 0.000 2.427 339 V HA 0.218 4.345 4.120 0.012 0.000 0.268 339 V C 0.263 176.389 176.094 0.055 0.000 1.046 339 V CA 0.100 62.402 62.300 0.002 0.000 0.970 339 V CB 1.230 33.059 31.823 0.010 0.000 1.001 339 V HN 0.684 nan 8.190 nan 0.000 0.476 340 V N 6.950 126.911 119.914 0.079 0.000 2.311 340 V HA 0.358 4.485 4.120 0.012 0.000 0.275 340 V C 0.435 176.548 176.094 0.033 0.000 1.022 340 V CA -1.002 61.358 62.300 0.099 0.000 0.830 340 V CB 1.094 32.996 31.823 0.131 0.000 1.012 340 V HN 0.721 nan 8.190 nan 0.000 0.452 341 K N 3.525 123.913 120.400 -0.019 0.000 2.168 341 K HA 0.256 4.583 4.320 0.012 0.000 0.258 341 K C 0.439 176.851 176.600 -0.313 0.000 1.010 341 K CA -0.309 55.838 56.287 -0.232 0.000 0.929 341 K CB 0.853 33.075 32.500 -0.464 0.000 0.998 341 K HN 0.870 nan 8.250 nan 0.000 0.479 342 Q N -0.487 119.187 119.800 -0.211 0.000 2.337 342 Q HA 0.309 4.656 4.340 0.012 0.000 0.270 342 Q C 0.592 176.467 176.000 -0.209 0.000 1.002 342 Q CA 0.346 56.063 55.803 -0.143 0.000 0.888 342 Q CB 0.307 29.053 28.738 0.015 0.000 1.222 342 Q HN 0.811 nan 8.270 nan 0.000 0.400 343 G N 1.579 110.269 108.800 -0.182 0.000 2.232 343 G HA2 -0.240 3.727 3.960 0.012 0.000 0.226 343 G HA3 -0.240 3.727 3.960 0.012 0.000 0.226 343 G C -0.185 174.805 174.900 0.149 0.000 0.996 343 G CA 0.077 45.185 45.100 0.013 0.000 0.626 343 G HN 0.855 nan 8.290 nan 0.000 0.509 344 H N 0.494 119.501 119.070 -0.104 0.000 2.488 344 H HA 0.602 5.165 4.556 0.012 0.000 0.347 344 H C -0.383 174.937 175.328 -0.013 0.000 1.174 344 H CA 0.059 56.100 56.048 -0.012 0.000 1.307 344 H CB 1.457 31.211 29.762 -0.014 0.000 1.517 344 H HN 0.119 nan 8.280 nan 0.000 0.554 345 T N 2.806 117.516 114.554 0.261 0.000 2.824 345 T HA 0.294 4.651 4.350 0.012 0.000 0.282 345 T C -0.994 173.772 174.700 0.111 0.000 0.993 345 T CA -0.649 61.600 62.100 0.248 0.000 0.967 345 T CB 1.175 70.240 68.868 0.329 0.000 0.960 345 T HN 0.175 nan 8.240 nan 0.000 0.441 346 L N 3.255 124.473 121.223 -0.008 0.000 2.342 346 L HA 0.822 5.169 4.340 0.012 0.000 0.271 346 L C -1.847 174.915 176.870 -0.180 0.000 1.008 346 L CA -0.680 54.117 54.840 -0.070 0.000 0.818 346 L CB 1.059 42.970 42.059 -0.248 0.000 1.296 346 L HN 0.562 nan 8.230 nan 0.000 0.427 347 F N 4.137 124.112 119.950 0.043 0.000 2.499 347 F HA 0.548 5.079 4.527 0.008 0.000 0.333 347 F C -0.400 175.405 175.800 0.009 0.000 1.138 347 F CA -0.695 57.403 58.000 0.163 0.000 0.945 347 F CB 2.010 41.172 39.000 0.269 0.000 1.181 347 F HN 0.098 nan 8.300 nan 0.000 0.435 348 V N 6.149 126.091 119.914 0.045 0.000 2.370 348 V HA 0.412 4.539 4.120 0.012 0.000 0.283 348 V C -1.985 173.967 176.094 -0.237 0.000 1.023 348 V CA -1.809 60.339 62.300 -0.253 0.000 0.857 348 V CB 1.467 33.060 31.823 -0.384 0.000 0.985 348 V HN 0.464 nan 8.190 nan 0.000 0.443 349 P HA 0.164 nan 4.420 nan 0.000 0.276 349 P C -0.022 177.174 177.300 -0.173 0.000 1.261 349 P CA -0.279 62.390 63.100 -0.719 0.000 0.800 349 P CB 0.437 31.305 31.700 -1.386 0.000 1.066 350 T N 0.751 115.233 114.554 -0.120 0.000 2.867 350 T HA 0.183 4.540 4.350 0.012 0.000 0.290 350 T C 1.493 176.207 174.700 0.024 0.000 1.025 350 T CA 1.906 63.978 62.100 -0.046 0.000 1.146 350 T CB -0.867 67.969 68.868 -0.054 0.000 1.024 350 T HN 0.847 nan 8.240 nan 0.000 0.519 351 G N 2.759 111.551 108.800 -0.014 0.000 2.363 351 G HA2 -0.253 3.714 3.960 0.012 0.000 0.238 351 G HA3 -0.253 3.714 3.960 0.012 0.000 0.238 351 G C 0.166 175.020 174.900 -0.076 0.000 1.062 351 G CA -0.126 44.938 45.100 -0.059 0.000 0.629 351 G HN 0.731 nan 8.290 nan 0.000 0.514 352 W N 1.673 122.896 121.300 -0.130 0.000 2.435 352 W HA 0.458 5.127 4.660 0.016 0.000 0.337 352 W C 1.119 177.619 176.519 -0.031 0.000 1.300 352 W CA 0.101 57.389 57.345 -0.094 0.000 1.298 352 W CB 0.106 29.485 29.460 -0.135 0.000 1.217 352 W HN 0.228 nan 8.180 nan 0.000 0.565 353 I N 6.437 127.073 120.570 0.110 0.000 2.371 353 I HA 0.174 4.351 4.170 0.012 0.000 0.290 353 I C 0.356 176.708 176.117 0.392 0.000 1.028 353 I CA -0.415 60.915 61.300 0.051 0.000 1.345 353 I CB 0.453 38.361 38.000 -0.154 0.000 1.407 353 I HN 0.398 nan 8.210 nan 0.000 0.501 354 H N 4.653 123.814 119.070 0.152 0.000 3.046 354 H HA 0.831 5.394 4.556 0.012 0.000 0.361 354 H C -1.833 173.586 175.328 0.151 0.000 1.235 354 H CA -1.287 54.928 56.048 0.277 0.000 1.146 354 H CB 1.277 31.171 29.762 0.221 0.000 1.859 354 H HN 0.592 nan 8.280 nan 0.000 0.548 355 A N 1.455 124.229 122.820 -0.077 0.000 2.384 355 A HA 0.717 5.044 4.320 0.012 0.000 0.312 355 A C -1.037 176.436 177.584 -0.184 0.000 1.113 355 A CA -0.618 51.160 52.037 -0.432 0.000 0.779 355 A CB 1.838 20.119 19.000 -1.198 0.000 1.307 355 A HN 0.451 nan 8.150 nan 0.000 0.436 356 V N 1.316 121.003 119.914 -0.379 0.000 2.638 356 V HA 0.555 4.682 4.120 0.012 0.000 0.306 356 V C -1.025 174.931 176.094 -0.231 0.000 1.052 356 V CA -0.510 61.528 62.300 -0.436 0.000 0.885 356 V CB 1.413 32.788 31.823 -0.747 0.000 0.999 356 V HN 0.888 nan 8.190 nan 0.000 0.424 357 L N 3.569 124.780 121.223 -0.021 0.000 2.329 357 L HA 0.737 5.084 4.340 0.012 0.000 0.279 357 L C 0.238 177.103 176.870 -0.009 0.000 1.014 357 L CA 0.416 55.348 54.840 0.154 0.000 0.814 357 L CB 2.155 44.441 42.059 0.378 0.000 1.257 357 L HN 0.700 nan 8.230 nan 0.000 0.424 358 T N 3.407 117.973 114.554 0.020 0.000 3.005 358 T HA 0.155 4.511 4.350 0.012 0.000 0.323 358 T C 1.347 176.061 174.700 0.024 0.000 1.131 358 T CA -0.031 62.065 62.100 -0.007 0.000 0.977 358 T CB 0.342 69.212 68.868 0.003 0.000 1.055 358 T HN 0.800 nan 8.240 nan 0.000 0.562 359 S N 3.113 118.823 115.700 0.017 0.000 2.407 359 S HA -0.130 4.347 4.470 0.012 0.000 0.235 359 S C 1.041 175.656 174.600 0.025 0.000 1.036 359 S CA 1.141 59.355 58.200 0.024 0.000 1.013 359 S CB -0.122 63.088 63.200 0.017 0.000 0.820 359 S HN 0.870 nan 8.310 nan 0.000 0.476 360 Q N -0.321 119.502 119.800 0.038 0.000 2.575 360 Q HA 0.370 4.717 4.340 0.012 0.000 0.290 360 Q C -2.226 173.837 176.000 0.106 0.000 0.963 360 Q CA -1.067 54.768 55.803 0.053 0.000 0.783 360 Q CB 0.587 29.360 28.738 0.059 0.000 1.467 360 Q HN -0.144 nan 8.270 nan 0.000 0.402 361 D N 1.313 121.783 120.400 0.118 0.000 2.658 361 D HA 0.102 4.749 4.640 0.012 0.000 0.230 361 D C -0.340 176.267 176.300 0.512 0.000 1.118 361 D CA 0.690 54.846 54.000 0.260 0.000 0.848 361 D CB 0.343 41.279 40.800 0.226 0.000 1.160 361 D HN 0.664 nan 8.370 nan 0.000 0.497 362 C N 3.935 123.486 119.300 0.418 0.000 3.086 362 C HA 0.741 5.208 4.460 0.012 0.000 0.311 362 C C -1.024 173.689 174.990 -0.461 0.000 1.260 362 C CA -0.915 58.142 59.018 0.065 0.000 1.426 362 C CB 1.680 29.427 27.740 0.012 0.000 1.826 362 C HN 0.655 nan 8.230 nan 0.000 0.474 363 M N 3.929 122.813 119.600 -1.194 0.000 2.259 363 M HA 0.683 5.169 4.480 0.012 0.000 0.304 363 M C -0.665 175.142 176.300 -0.821 0.000 1.019 363 M CA -0.062 54.569 55.300 -1.115 0.000 0.922 363 M CB 1.743 33.384 32.600 -1.599 0.000 1.600 363 M HN 1.174 nan 8.290 nan 0.000 0.433 364 A N 4.206 126.656 122.820 -0.615 0.000 2.515 364 A HA 0.855 5.182 4.320 0.012 0.000 0.298 364 A C -1.925 175.377 177.584 -0.470 0.000 1.059 364 A CA -0.517 51.274 52.037 -0.411 0.000 0.698 364 A CB 1.279 20.207 19.000 -0.119 0.000 1.289 364 A HN 0.754 nan 8.150 nan 0.000 0.404 365 F N 0.587 120.596 119.950 0.098 0.000 2.470 365 F HA 0.795 5.328 4.527 0.010 0.000 0.329 365 F C 1.020 176.752 175.800 -0.113 0.000 1.072 365 F CA 0.297 58.360 58.000 0.105 0.000 0.989 365 F CB 2.578 41.721 39.000 0.238 0.000 1.193 365 F HN 0.897 nan 8.300 nan 0.000 0.481 366 G N -0.528 108.071 108.800 -0.334 0.000 2.559 366 G HA2 0.620 4.587 3.960 0.012 0.000 0.291 366 G HA3 0.620 4.587 3.960 0.012 0.000 0.291 366 G C -1.573 172.454 174.900 -1.456 0.000 1.424 366 G CA -0.437 43.872 45.100 -1.319 0.000 0.786 366 G HN 0.962 nan 8.290 nan 0.000 0.485 367 G N -0.809 106.846 108.800 -1.907 0.000 2.673 367 G HA2 0.552 4.519 3.960 0.012 0.000 0.292 367 G HA3 0.552 4.519 3.960 0.012 0.000 0.292 367 G C -1.740 172.999 174.900 -0.270 0.000 1.450 367 G CA -0.818 43.859 45.100 -0.705 0.000 0.837 367 G HN 0.658 nan 8.290 nan 0.000 0.505 368 N N -0.793 117.989 118.700 0.137 0.000 2.370 368 N HA 0.847 5.594 4.740 0.012 0.000 0.303 368 N C -0.947 174.785 175.510 0.370 0.000 1.103 368 N CA -0.502 52.623 53.050 0.126 0.000 0.848 368 N CB 2.037 40.570 38.487 0.076 0.000 1.235 368 N HN 0.633 nan 8.380 nan 0.000 0.496 369 F N -1.208 118.891 119.950 0.250 0.000 2.678 369 F HA 0.616 5.149 4.527 0.010 0.000 0.308 369 F C -2.064 173.806 175.800 0.116 0.000 1.118 369 F CA -1.208 56.944 58.000 0.254 0.000 0.959 369 F CB 0.931 40.097 39.000 0.278 0.000 1.305 369 F HN 0.126 nan 8.300 nan 0.000 0.443 370 L N 2.611 123.931 121.223 0.161 0.000 2.334 370 L HA 0.781 5.128 4.340 0.012 0.000 0.272 370 L C -0.656 175.950 176.870 -0.440 0.000 1.020 370 L CA -0.751 53.825 54.840 -0.439 0.000 0.812 370 L CB 1.958 43.561 42.059 -0.760 0.000 1.264 370 L HN 0.993 nan 8.230 nan 0.000 0.439 371 H N -1.551 117.176 119.070 -0.572 0.000 2.933 371 H HA 0.440 5.003 4.556 0.012 0.000 0.310 371 H C -0.458 174.853 175.328 -0.028 0.000 1.351 371 H CA -1.009 54.936 56.048 -0.171 0.000 1.137 371 H CB 0.455 30.330 29.762 0.189 0.000 1.853 371 H HN 0.256 nan 8.280 nan 0.000 0.539 372 N N -0.238 118.820 118.700 0.597 0.000 2.376 372 N HA -0.009 4.738 4.740 0.012 0.000 0.177 372 N C 1.706 177.564 175.510 0.580 0.000 1.024 372 N CA 0.656 54.087 53.050 0.636 0.000 0.893 372 N CB 0.036 38.918 38.487 0.659 0.000 0.980 372 N HN 0.569 nan 8.380 nan 0.000 0.439 373 L N 0.543 122.088 121.223 0.536 0.000 2.151 373 L HA -0.167 4.180 4.340 0.012 0.000 0.215 373 L C 0.204 177.250 176.870 0.293 0.000 1.084 373 L CA 1.183 56.156 54.840 0.222 0.000 0.764 373 L CB -0.201 41.873 42.059 0.026 0.000 0.891 373 L HN 0.175 nan 8.230 nan 0.000 0.435 374 N N -0.988 117.923 118.700 0.351 0.000 2.646 374 N HA 0.243 4.990 4.740 0.012 0.000 0.296 374 N C 0.993 176.562 175.510 0.100 0.000 1.886 374 N CA -0.035 53.133 53.050 0.196 0.000 0.855 374 N CB 0.853 39.443 38.487 0.172 0.000 1.336 374 N HN 0.154 nan 8.380 nan 0.000 0.496 375 I N -0.050 120.619 120.570 0.165 0.000 2.151 375 I HA -0.236 3.941 4.170 0.012 0.000 0.243 375 I C 2.481 178.673 176.117 0.124 0.000 1.080 375 I CA 1.741 63.138 61.300 0.161 0.000 1.339 375 I CB -0.284 37.880 38.000 0.273 0.000 1.039 375 I HN 0.273 nan 8.210 nan 0.000 0.409 376 G N 0.711 109.578 108.800 0.111 0.000 2.446 376 G HA2 -0.343 3.624 3.960 0.012 0.000 0.217 376 G HA3 -0.343 3.624 3.960 0.012 0.000 0.217 376 G C 1.634 176.578 174.900 0.073 0.000 1.168 376 G CA 1.097 46.247 45.100 0.083 0.000 0.771 376 G HN 0.244 nan 8.290 nan 0.000 0.551 377 M N 0.532 120.164 119.600 0.055 0.000 2.175 377 M HA 0.011 4.498 4.480 0.012 0.000 0.264 377 M C 2.612 178.936 176.300 0.039 0.000 1.063 377 M CA 1.487 56.806 55.300 0.032 0.000 1.119 377 M CB -0.433 32.172 32.600 0.009 0.000 1.377 377 M HN 0.344 nan 8.290 nan 0.000 0.415 378 Q N -0.270 119.551 119.800 0.035 0.000 2.030 378 Q HA -0.205 4.142 4.340 0.012 0.000 0.204 378 Q C 2.140 178.265 176.000 0.207 0.000 0.986 378 Q CA 2.035 57.879 55.803 0.067 0.000 0.843 378 Q CB -0.513 28.210 28.738 -0.025 0.000 0.904 378 Q HN 0.522 nan 8.270 nan 0.000 0.420 379 L N 0.233 121.617 121.223 0.268 0.000 2.042 379 L HA -0.229 4.118 4.340 0.012 0.000 0.210 379 L C 2.672 179.663 176.870 0.202 0.000 1.076 379 L CA 1.158 56.198 54.840 0.333 0.000 0.749 379 L CB -0.492 41.712 42.059 0.242 0.000 0.893 379 L HN 0.229 nan 8.230 nan 0.000 0.432 380 R N -0.498 120.073 120.500 0.118 0.000 2.096 380 R HA -0.197 4.150 4.340 0.012 0.000 0.240 380 R C 2.349 178.682 176.300 0.056 0.000 1.139 380 R CA 2.060 58.203 56.100 0.072 0.000 0.952 380 R CB -0.831 29.495 30.300 0.044 0.000 0.854 380 R HN 0.461 nan 8.270 nan 0.000 0.436 381 C N -0.596 118.734 119.300 0.050 0.000 2.425 381 C HA -0.120 4.347 4.460 0.012 0.000 0.277 381 C C 2.491 177.487 174.990 0.010 0.000 1.280 381 C CA 0.173 59.212 59.018 0.035 0.000 1.744 381 C CB -1.157 26.597 27.740 0.024 0.000 1.989 381 C HN 0.492 nan 8.230 nan 0.000 0.491 382 Y N 2.227 122.403 120.300 -0.207 0.000 2.242 382 Y HA -0.120 4.437 4.550 0.011 0.000 0.291 382 Y C 2.363 178.169 175.900 -0.157 0.000 1.137 382 Y CA 1.647 59.505 58.100 -0.402 0.000 1.181 382 Y CB -0.428 37.448 38.460 -0.973 0.000 0.989 382 Y HN 0.246 nan 8.280 nan 0.000 0.527 383 E N -0.052 120.084 120.200 -0.107 0.000 2.153 383 E HA -0.235 4.122 4.350 0.012 0.000 0.194 383 E C 2.320 178.842 176.600 -0.130 0.000 0.988 383 E CA 1.346 57.671 56.400 -0.125 0.000 0.811 383 E CB -0.509 29.209 29.700 0.030 0.000 0.746 383 E HN 0.626 nan 8.360 nan 0.000 0.466 384 M N 0.374 119.932 119.600 -0.071 0.000 2.200 384 M HA -0.132 4.355 4.480 0.012 0.000 0.265 384 M C 1.672 177.934 176.300 -0.064 0.000 1.066 384 M CA 1.422 56.700 55.300 -0.036 0.000 1.127 384 M CB 0.098 32.719 32.600 0.036 0.000 1.379 384 M HN -0.035 nan 8.290 nan 0.000 0.420 385 E N 0.086 120.231 120.200 -0.092 0.000 2.150 385 E HA -0.238 4.119 4.350 0.012 0.000 0.193 385 E C 1.919 178.433 176.600 -0.142 0.000 0.985 385 E CA 1.125 57.478 56.400 -0.079 0.000 0.814 385 E CB -0.038 29.638 29.700 -0.039 0.000 0.752 385 E HN 0.468 nan 8.360 nan 0.000 0.466 386 K N 0.941 121.187 120.400 -0.256 0.000 2.097 386 K HA -0.107 4.220 4.320 0.012 0.000 0.206 386 K C 2.094 178.613 176.600 -0.136 0.000 1.049 386 K CA 1.038 57.182 56.287 -0.239 0.000 0.933 386 K CB 0.168 32.468 32.500 -0.334 0.000 0.717 386 K HN -0.044 nan 8.250 nan 0.000 0.442 387 R N -0.019 120.416 120.500 -0.110 0.000 2.115 387 R HA -0.016 4.331 4.340 0.012 0.000 0.226 387 R C 1.906 178.162 176.300 -0.073 0.000 1.100 387 R CA 0.880 56.935 56.100 -0.074 0.000 0.980 387 R CB -0.144 30.122 30.300 -0.056 0.000 0.875 387 R HN 0.208 nan 8.270 nan 0.000 0.445 388 L N 1.073 122.249 121.223 -0.079 0.000 2.599 388 L HA 0.040 4.387 4.340 0.012 0.000 0.230 388 L C 0.233 177.058 176.870 -0.074 0.000 1.141 388 L CA 0.291 55.081 54.840 -0.083 0.000 0.877 388 L CB -0.227 41.779 42.059 -0.087 0.000 1.009 388 L HN 0.094 nan 8.230 nan 0.000 0.447 389 K N 0.340 120.696 120.400 -0.073 0.000 3.003 389 K HA -0.199 4.128 4.320 0.012 0.000 0.257 389 K C 0.532 177.099 176.600 -0.056 0.000 0.958 389 K CA 0.771 57.018 56.287 -0.066 0.000 0.707 389 K CB -1.942 30.522 32.500 -0.060 0.000 1.279 389 K HN 0.566 nan 8.250 nan 0.000 0.479 390 T N -0.715 113.810 114.554 -0.048 0.000 2.933 390 T HA 0.155 4.512 4.350 0.012 0.000 0.306 390 T C -1.739 172.945 174.700 -0.027 0.000 1.045 390 T CA -1.344 60.739 62.100 -0.029 0.000 1.143 390 T CB 0.502 69.372 68.868 0.005 0.000 1.003 390 T HN -0.090 nan 8.240 nan 0.000 0.540 391 P HA 0.153 nan 4.420 nan 0.000 0.269 391 P C 1.218 178.500 177.300 -0.029 0.000 1.200 391 P CA 0.757 63.838 63.100 -0.033 0.000 0.779 391 P CB -0.030 31.648 31.700 -0.037 0.000 0.841 392 D N 1.097 121.476 120.400 -0.035 0.000 2.077 392 D HA -0.172 4.475 4.640 0.012 0.000 0.193 392 D C 2.092 178.361 176.300 -0.052 0.000 0.989 392 D CA 2.540 56.516 54.000 -0.039 0.000 0.831 392 D CB -1.553 39.220 40.800 -0.045 0.000 0.979 392 D HN 0.382 nan 8.370 nan 0.000 0.449 393 L N -1.156 120.030 121.223 -0.061 0.000 2.551 393 L HA 0.413 4.760 4.340 0.012 0.000 0.230 393 L C 2.529 179.338 176.870 -0.103 0.000 1.163 393 L CA 2.410 57.200 54.840 -0.082 0.000 0.826 393 L CB -2.249 39.769 42.059 -0.069 0.000 0.943 393 L HN 0.888 nan 8.230 nan 0.000 0.452 394 F N -0.708 119.201 119.950 -0.070 0.000 2.664 394 F HA 0.524 5.058 4.527 0.012 0.000 0.303 394 F C 1.395 177.190 175.800 -0.009 0.000 1.092 394 F CA -0.017 57.947 58.000 -0.059 0.000 1.305 394 F CB -0.436 38.551 39.000 -0.021 0.000 1.054 394 F HN 0.476 nan 8.300 nan 0.000 0.565 395 K N -1.052 119.347 120.400 -0.002 0.000 2.531 395 K HA 0.611 4.938 4.320 0.012 0.000 0.265 395 K C -1.312 175.362 176.600 0.124 0.000 1.045 395 K CA -0.688 55.683 56.287 0.140 0.000 1.040 395 K CB 1.456 34.056 32.500 0.166 0.000 1.436 395 K HN 0.223 nan 8.250 nan 0.000 0.571 396 F N 3.853 123.920 119.950 0.195 0.000 2.350 396 F HA 0.158 4.692 4.527 0.011 0.000 0.365 396 F C -1.526 174.340 175.800 0.109 0.000 1.122 396 F CA -2.086 56.063 58.000 0.248 0.000 1.139 396 F CB 0.742 40.030 39.000 0.481 0.000 1.220 396 F HN 0.360 nan 8.300 nan 0.000 0.499 397 P HA -0.328 nan 4.420 nan 0.000 0.218 397 P C 0.182 177.338 177.300 -0.239 0.000 1.018 397 P CA 1.910 64.919 63.100 -0.153 0.000 1.016 397 P CB -0.113 31.478 31.700 -0.182 0.000 0.748 398 F N -2.943 117.195 119.950 0.314 0.000 2.597 398 F HA 0.310 4.844 4.527 0.011 0.000 0.336 398 F C 1.414 177.389 175.800 0.292 0.000 1.432 398 F CA -0.893 57.248 58.000 0.235 0.000 1.120 398 F CB -0.450 38.668 39.000 0.196 0.000 1.253 398 F HN -0.233 nan 8.300 nan 0.000 0.546 399 F N 1.087 121.154 119.950 0.195 0.000 2.043 399 F HA -0.242 4.291 4.527 0.011 0.000 0.297 399 F C 2.187 177.908 175.800 -0.132 0.000 1.121 399 F CA 2.226 60.128 58.000 -0.163 0.000 1.199 399 F CB 0.040 38.652 39.000 -0.646 0.000 0.968 399 F HN 0.223 nan 8.300 nan 0.000 0.478 400 E N 0.068 120.264 120.200 -0.006 0.000 2.085 400 E HA -0.264 4.093 4.350 0.012 0.000 0.194 400 E C 2.351 178.987 176.600 0.061 0.000 0.994 400 E CA 1.006 57.348 56.400 -0.096 0.000 0.801 400 E CB -0.517 29.062 29.700 -0.202 0.000 0.743 400 E HN 0.530 nan 8.360 nan 0.000 0.453 401 A N 1.452 124.372 122.820 0.167 0.000 1.873 401 A HA -0.243 4.084 4.320 0.012 0.000 0.218 401 A C 2.241 179.883 177.584 0.097 0.000 1.193 401 A CA 1.651 53.759 52.037 0.117 0.000 0.629 401 A CB -0.669 18.378 19.000 0.078 0.000 0.826 401 A HN 0.274 nan 8.150 nan 0.000 0.447 402 I N -0.406 120.371 120.570 0.345 0.000 2.226 402 I HA -0.230 3.947 4.170 0.012 0.000 0.245 402 I C 2.418 178.494 176.117 -0.068 0.000 1.100 402 I CA 1.316 62.843 61.300 0.378 0.000 1.374 402 I CB -0.685 37.587 38.000 0.454 0.000 1.057 402 I HN 0.432 nan 8.210 nan 0.000 0.413 403 C N -0.072 119.083 119.300 -0.241 0.000 2.403 403 C HA -0.236 4.231 4.460 0.012 0.000 0.277 403 C C 2.513 177.274 174.990 -0.381 0.000 1.248 403 C CA 1.122 59.898 59.018 -0.402 0.000 1.762 403 C CB -1.780 25.820 27.740 -0.232 0.000 2.014 403 C HN 0.726 nan 8.230 nan 0.000 0.486 404 W N -0.515 120.670 121.300 -0.191 0.000 2.380 404 W HA -0.001 4.666 4.660 0.012 0.000 0.317 404 W C 2.409 178.760 176.519 -0.279 0.000 1.196 404 W CA 0.802 57.998 57.345 -0.247 0.000 1.307 404 W CB -0.805 28.445 29.460 -0.350 0.000 1.157 404 W HN 0.210 nan 8.180 nan 0.000 0.483 405 F N -0.229 119.756 119.950 0.058 0.000 2.154 405 F HA -0.313 4.221 4.527 0.011 0.000 0.301 405 F C 2.166 177.797 175.800 -0.282 0.000 1.087 405 F CA 1.059 59.008 58.000 -0.086 0.000 1.274 405 F CB -1.130 37.827 39.000 -0.071 0.000 1.009 405 F HN -0.295 nan 8.300 nan 0.000 0.485 406 V N 0.121 119.848 119.914 -0.311 0.000 2.237 406 V HA -0.328 3.799 4.120 0.012 0.000 0.245 406 V C 2.608 178.367 176.094 -0.559 0.000 1.046 406 V CA 1.830 63.655 62.300 -0.793 0.000 1.007 406 V CB -1.316 29.774 31.823 -1.221 0.000 0.638 406 V HN 0.377 nan 8.190 nan 0.000 0.445 407 A N -0.274 122.322 122.820 -0.372 0.000 1.927 407 A HA -0.371 3.956 4.320 0.012 0.000 0.220 407 A C 2.300 179.788 177.584 -0.159 0.000 1.185 407 A CA 2.706 54.608 52.037 -0.226 0.000 0.639 407 A CB -0.621 18.283 19.000 -0.159 0.000 0.820 407 A HN 0.574 nan 8.150 nan 0.000 0.451 408 K N -0.352 119.983 120.400 -0.109 0.000 1.978 408 K HA -0.206 4.121 4.320 0.012 0.000 0.214 408 K C 1.902 178.426 176.600 -0.127 0.000 1.049 408 K CA 1.946 58.190 56.287 -0.072 0.000 0.939 408 K CB -0.386 32.117 32.500 0.005 0.000 0.721 408 K HN 0.683 nan 8.250 nan 0.000 0.441 409 N N 0.414 118.996 118.700 -0.197 0.000 2.104 409 N HA -0.163 4.584 4.740 0.012 0.000 0.190 409 N C 1.867 177.258 175.510 -0.198 0.000 1.024 409 N CA 1.108 54.039 53.050 -0.198 0.000 0.853 409 N CB -0.105 38.209 38.487 -0.288 0.000 1.008 409 N HN 0.154 nan 8.380 nan 0.000 0.424 410 L N 0.524 121.573 121.223 -0.291 0.000 2.191 410 L HA -0.130 4.217 4.340 0.012 0.000 0.212 410 L C 2.255 179.056 176.870 -0.116 0.000 1.103 410 L CA 0.369 55.098 54.840 -0.184 0.000 0.769 410 L CB -0.253 41.687 42.059 -0.198 0.000 0.908 410 L HN 0.258 nan 8.230 nan 0.000 0.438 411 L N 0.767 121.921 121.223 -0.115 0.000 2.017 411 L HA -0.204 4.143 4.340 0.012 0.000 0.208 411 L C 2.869 179.699 176.870 -0.066 0.000 1.073 411 L CA 2.527 57.316 54.840 -0.085 0.000 0.745 411 L CB -0.827 41.182 42.059 -0.084 0.000 0.894 411 L HN 0.286 nan 8.230 nan 0.000 0.432 412 E N -1.419 118.744 120.200 -0.062 0.000 2.118 412 E HA -0.209 4.148 4.350 0.012 0.000 0.195 412 E C 2.012 178.596 176.600 -0.027 0.000 0.992 412 E CA 1.983 58.360 56.400 -0.039 0.000 0.804 412 E CB -1.609 28.073 29.700 -0.029 0.000 0.741 412 E HN 0.684 nan 8.360 nan 0.000 0.458 413 T N 0.777 115.315 114.554 -0.028 0.000 2.639 413 T HA -0.011 4.346 4.350 0.012 0.000 0.261 413 T C 2.202 176.887 174.700 -0.025 0.000 1.053 413 T CA 1.226 63.319 62.100 -0.012 0.000 1.158 413 T CB -0.390 68.480 68.868 0.003 0.000 0.863 413 T HN 0.335 nan 8.240 nan 0.000 0.413 414 L N 0.915 122.113 121.223 -0.042 0.000 2.081 414 L HA -0.199 4.148 4.340 0.012 0.000 0.212 414 L C 2.689 179.534 176.870 -0.041 0.000 1.080 414 L CA 1.565 56.375 54.840 -0.050 0.000 0.754 414 L CB -0.494 41.524 42.059 -0.067 0.000 0.893 414 L HN 0.265 nan 8.230 nan 0.000 0.433 415 K N 0.353 120.731 120.400 -0.038 0.000 2.031 415 K HA -0.182 4.145 4.320 0.012 0.000 0.205 415 K C 2.222 178.809 176.600 -0.021 0.000 1.049 415 K CA 1.590 57.859 56.287 -0.030 0.000 0.939 415 K CB -0.044 32.438 32.500 -0.029 0.000 0.717 415 K HN 0.294 nan 8.250 nan 0.000 0.438 416 E N 1.259 121.449 120.200 -0.018 0.000 2.265 416 E HA -0.102 4.254 4.350 0.012 0.000 0.196 416 E C 1.873 178.466 176.600 -0.011 0.000 0.996 416 E CA 1.319 57.712 56.400 -0.011 0.000 0.832 416 E CB -0.677 29.020 29.700 -0.005 0.000 0.756 416 E HN 0.415 nan 8.360 nan 0.000 0.491 417 L N -1.103 120.111 121.223 -0.015 0.000 2.162 417 L HA 0.052 4.399 4.340 0.012 0.000 0.205 417 L C 3.335 180.195 176.870 -0.017 0.000 1.086 417 L CA 1.168 55.999 54.840 -0.015 0.000 0.778 417 L CB -0.550 41.496 42.059 -0.021 0.000 0.928 417 L HN 0.452 nan 8.230 nan 0.000 0.446 418 R N 0.893 121.380 120.500 -0.021 0.000 2.062 418 R HA -0.104 4.243 4.340 0.012 0.000 0.231 418 R C 2.195 178.487 176.300 -0.015 0.000 1.136 418 R CA 1.712 57.800 56.100 -0.020 0.000 0.948 418 R CB -1.871 28.415 30.300 -0.024 0.000 0.845 418 R HN 0.502 nan 8.270 nan 0.000 0.430 419 E N 0.711 120.904 120.200 -0.013 0.000 2.516 419 E HA -0.043 4.314 4.350 0.012 0.000 0.199 419 E C 1.208 177.803 176.600 -0.008 0.000 1.069 419 E CA 1.084 57.478 56.400 -0.009 0.000 0.876 419 E CB -0.516 29.180 29.700 -0.008 0.000 0.843 419 E HN 0.781 nan 8.360 nan 0.000 0.530 420 D N -3.160 117.234 120.400 -0.009 0.000 2.441 420 D HA 0.308 4.955 4.640 0.012 0.000 0.210 420 D C 1.426 177.722 176.300 -0.007 0.000 1.102 420 D CA 1.177 55.173 54.000 -0.007 0.000 0.840 420 D CB 0.644 41.441 40.800 -0.006 0.000 0.990 420 D HN 0.379 nan 8.370 nan 0.000 0.505 421 G N -0.576 108.219 108.800 -0.009 0.000 2.424 421 G HA2 -0.127 3.840 3.960 0.012 0.000 0.207 421 G HA3 -0.127 3.840 3.960 0.012 0.000 0.207 421 G C 0.563 175.456 174.900 -0.010 0.000 1.061 421 G CA -0.128 44.966 45.100 -0.009 0.000 0.657 421 G HN 0.427 nan 8.290 nan 0.000 0.508 422 F N 1.292 121.235 119.950 -0.011 0.000 2.378 422 F HA 0.920 5.454 4.527 0.012 0.000 0.319 422 F C 0.569 176.358 175.800 -0.018 0.000 1.155 422 F CA 0.670 58.663 58.000 -0.012 0.000 1.157 422 F CB 0.014 39.008 39.000 -0.010 0.000 1.252 422 F HN 1.320 nan 8.300 nan 0.000 0.550 423 Q N 2.018 121.806 119.800 -0.020 0.000 2.293 423 Q HA 0.623 4.970 4.340 0.012 0.000 0.261 423 Q C -2.410 173.568 176.000 -0.036 0.000 0.960 423 Q CA -1.872 53.914 55.803 -0.028 0.000 0.882 423 Q CB 0.168 28.892 28.738 -0.025 0.000 1.275 423 Q HN 0.789 nan 8.270 nan 0.000 0.445 424 P HA 0.028 nan 4.420 nan 0.000 0.267 424 P C -0.478 176.770 177.300 -0.086 0.000 1.201 424 P CA -0.102 62.953 63.100 -0.075 0.000 0.775 424 P CB 0.522 32.167 31.700 -0.091 0.000 0.854 425 Q N 0.592 120.319 119.800 -0.123 0.000 2.332 425 Q HA 0.039 4.386 4.340 0.012 0.000 0.263 425 Q C 1.283 177.193 176.000 -0.151 0.000 0.979 425 Q CA 0.195 55.933 55.803 -0.108 0.000 0.885 425 Q CB 0.288 28.975 28.738 -0.085 0.000 1.218 425 Q HN 0.475 nan 8.270 nan 0.000 0.405 426 T N 1.921 116.451 114.554 -0.039 0.000 2.594 426 T HA -0.327 4.030 4.350 0.012 0.000 0.266 426 T C 1.538 176.234 174.700 -0.006 0.000 1.070 426 T CA 2.486 64.581 62.100 -0.009 0.000 1.166 426 T CB -0.653 68.240 68.868 0.042 0.000 0.862 426 T HN 0.792 nan 8.240 nan 0.000 0.436 427 Y N 1.824 122.136 120.300 0.020 0.000 2.097 427 Y HA -0.087 4.471 4.550 0.013 0.000 0.282 427 Y C 2.336 178.269 175.900 0.055 0.000 1.152 427 Y CA 0.851 58.975 58.100 0.040 0.000 1.136 427 Y CB -1.114 37.376 38.460 0.050 0.000 0.975 427 Y HN 0.114 nan 8.280 nan 0.000 0.498 428 L N 0.929 121.532 121.223 -1.033 0.000 2.043 428 L HA -0.166 4.181 4.340 0.012 0.000 0.212 428 L C 2.271 179.010 176.870 -0.219 0.000 1.075 428 L CA 1.680 56.143 54.840 -0.628 0.000 0.752 428 L CB -1.000 40.645 42.059 -0.690 0.000 0.891 428 L HN 0.316 nan 8.230 nan 0.000 0.432 429 V N -0.589 119.211 119.914 -0.190 0.000 2.307 429 V HA -0.312 3.815 4.120 0.012 0.000 0.245 429 V C 2.531 178.596 176.094 -0.047 0.000 1.045 429 V CA 1.961 64.200 62.300 -0.101 0.000 1.024 429 V CB -0.804 30.967 31.823 -0.086 0.000 0.651 429 V HN 0.537 nan 8.190 nan 0.000 0.449 430 Q N 0.241 120.032 119.800 -0.015 0.000 2.152 430 Q HA -0.178 4.169 4.340 0.012 0.000 0.206 430 Q C 2.334 178.360 176.000 0.044 0.000 0.985 430 Q CA 1.791 57.609 55.803 0.026 0.000 0.863 430 Q CB -0.505 28.270 28.738 0.062 0.000 0.904 430 Q HN 0.744 nan 8.270 nan 0.000 0.422 431 G N -0.014 108.824 108.800 0.063 0.000 2.395 431 G HA2 -0.151 3.816 3.960 0.012 0.000 0.214 431 G HA3 -0.151 3.816 3.960 0.012 0.000 0.214 431 G C 1.487 176.422 174.900 0.058 0.000 1.177 431 G CA 0.484 45.644 45.100 0.098 0.000 0.794 431 G HN 0.200 nan 8.290 nan 0.000 0.532 432 V N 0.859 120.781 119.914 0.014 0.000 2.490 432 V HA -0.154 3.973 4.120 0.012 0.000 0.250 432 V C 2.649 178.737 176.094 -0.010 0.000 1.061 432 V CA 2.191 64.481 62.300 -0.017 0.000 1.064 432 V CB -0.333 31.454 31.823 -0.060 0.000 0.670 432 V HN 0.414 nan 8.190 nan 0.000 0.461 433 K N 0.188 120.582 120.400 -0.010 0.000 2.097 433 K HA -0.099 4.228 4.320 0.012 0.000 0.205 433 K C 2.161 178.783 176.600 0.037 0.000 1.050 433 K CA 1.327 57.619 56.287 0.007 0.000 0.938 433 K CB -0.255 32.239 32.500 -0.011 0.000 0.718 433 K HN 0.441 nan 8.250 nan 0.000 0.442 434 A N 0.863 123.695 122.820 0.020 0.000 1.929 434 A HA -0.093 4.234 4.320 0.012 0.000 0.216 434 A C 1.971 179.525 177.584 -0.049 0.000 1.176 434 A CA 0.992 53.030 52.037 0.002 0.000 0.628 434 A CB -0.442 18.575 19.000 0.029 0.000 0.816 434 A HN 0.365 nan 8.150 nan 0.000 0.444 435 L N -1.054 120.144 121.223 -0.043 0.000 2.093 435 L HA -0.087 4.260 4.340 0.012 0.000 0.208 435 L C 2.266 179.008 176.870 -0.214 0.000 1.085 435 L CA 2.586 57.343 54.840 -0.139 0.000 0.755 435 L CB -0.727 41.274 42.059 -0.096 0.000 0.904 435 L HN 0.585 nan 8.230 nan 0.000 0.435 436 H N -0.683 118.270 119.070 -0.195 0.000 2.267 436 H HA -0.168 4.395 4.556 0.011 0.000 0.297 436 H C 2.059 177.257 175.328 -0.216 0.000 1.080 436 H CA 2.489 58.427 56.048 -0.182 0.000 1.278 436 H CB -0.497 29.198 29.762 -0.111 0.000 1.365 436 H HN 0.332 nan 8.280 nan 0.000 0.489 437 T N 0.458 114.919 114.554 -0.154 0.000 2.685 437 T HA -0.262 4.095 4.350 0.012 0.000 0.268 437 T C 2.171 176.659 174.700 -0.353 0.000 1.034 437 T CA 1.693 63.667 62.100 -0.209 0.000 1.149 437 T CB -0.815 67.991 68.868 -0.103 0.000 0.860 437 T HN 0.566 nan 8.240 nan 0.000 0.449 438 A N 1.046 123.591 122.820 -0.458 0.000 1.855 438 A HA 0.008 4.335 4.320 0.012 0.000 0.215 438 A C 2.200 179.009 177.584 -1.291 0.000 1.191 438 A CA 1.235 52.782 52.037 -0.816 0.000 0.613 438 A CB -0.802 17.717 19.000 -0.802 0.000 0.829 438 A HN 0.352 nan 8.150 nan 0.000 0.442 439 L N 0.169 120.750 121.223 -1.069 0.000 2.042 439 L HA -0.158 4.189 4.340 0.012 0.000 0.210 439 L C 3.108 179.736 176.870 -0.404 0.000 1.076 439 L CA 2.664 56.975 54.840 -0.882 0.000 0.749 439 L CB -1.099 40.543 42.059 -0.695 0.000 0.893 439 L HN 0.511 nan 8.230 nan 0.000 0.432 440 K N -0.503 119.659 120.400 -0.396 0.000 2.057 440 K HA -0.150 4.177 4.320 0.012 0.000 0.207 440 K C 2.103 178.620 176.600 -0.138 0.000 1.049 440 K CA 1.856 58.005 56.287 -0.230 0.000 0.931 440 K CB -1.349 30.971 32.500 -0.300 0.000 0.714 440 K HN 0.268 nan 8.250 nan 0.000 0.440 441 L N -0.588 120.493 121.223 -0.236 0.000 2.083 441 L HA -0.043 4.304 4.340 0.012 0.000 0.209 441 L C 2.237 179.146 176.870 0.066 0.000 1.083 441 L CA 1.640 56.412 54.840 -0.112 0.000 0.752 441 L CB -0.449 41.505 42.059 -0.175 0.000 0.899 441 L HN 0.624 nan 8.230 nan 0.000 0.433 442 W N -1.435 119.781 121.300 -0.141 0.000 2.467 442 W HA -0.053 4.614 4.660 0.011 0.000 0.275 442 W C 2.146 178.748 176.519 0.137 0.000 1.239 442 W CA 0.310 57.540 57.345 -0.192 0.000 1.266 442 W CB -0.802 28.436 29.460 -0.370 0.000 1.112 442 W HN 0.181 nan 8.180 nan 0.000 0.576 443 M N 0.098 119.896 119.600 0.330 0.000 2.447 443 M HA 0.011 4.498 4.480 0.012 0.000 0.264 443 M C 0.870 177.282 176.300 0.186 0.000 1.095 443 M CA 0.363 55.822 55.300 0.265 0.000 1.125 443 M CB -1.273 31.456 32.600 0.216 0.000 1.389 443 M HN -0.168 nan 8.290 nan 0.000 0.459 444 K N 2.188 122.683 120.400 0.158 0.000 2.513 444 K HA -0.114 4.213 4.320 0.012 0.000 0.275 444 K C 1.391 178.065 176.600 0.124 0.000 1.025 444 K CA 0.737 57.094 56.287 0.117 0.000 1.125 444 K CB 0.661 33.225 32.500 0.107 0.000 0.843 444 K HN 0.272 nan 8.250 nan 0.000 0.486 445 K N 3.902 124.356 120.400 0.090 0.000 2.071 445 K HA -0.267 4.060 4.320 0.012 0.000 0.217 445 K C 1.494 178.142 176.600 0.079 0.000 1.054 445 K CA 2.560 58.894 56.287 0.077 0.000 0.937 445 K CB -0.908 31.625 32.500 0.056 0.000 0.719 445 K HN 0.833 nan 8.250 nan 0.000 0.454 446 E N -0.256 119.991 120.200 0.077 0.000 2.511 446 E HA 0.179 4.536 4.350 0.012 0.000 0.196 446 E C 1.572 178.225 176.600 0.089 0.000 1.066 446 E CA 0.745 57.187 56.400 0.070 0.000 0.871 446 E CB 0.112 29.848 29.700 0.059 0.000 0.863 446 E HN 0.661 nan 8.360 nan 0.000 0.520 447 L N -1.617 119.686 121.223 0.134 0.000 2.758 447 L HA 0.160 4.507 4.340 0.012 0.000 0.234 447 L C 1.914 178.921 176.870 0.229 0.000 1.049 447 L CA -0.019 54.938 54.840 0.194 0.000 0.908 447 L CB -0.268 41.978 42.059 0.311 0.000 1.362 447 L HN -0.031 nan 8.230 nan 0.000 0.499 448 V N 1.250 121.310 119.914 0.242 0.000 2.736 448 V HA -0.337 3.790 4.120 0.012 0.000 0.262 448 V C 2.594 178.775 176.094 0.145 0.000 1.114 448 V CA 2.456 64.901 62.300 0.241 0.000 1.133 448 V CB -0.290 31.643 31.823 0.183 0.000 0.703 448 V HN 0.703 nan 8.190 nan 0.000 0.495 449 S N 0.355 116.106 115.700 0.085 0.000 2.370 449 S HA -0.260 4.217 4.470 0.012 0.000 0.226 449 S C 1.639 176.235 174.600 -0.007 0.000 1.033 449 S CA 1.666 59.888 58.200 0.036 0.000 1.011 449 S CB -0.479 62.733 63.200 0.021 0.000 0.852 449 S HN 0.821 nan 8.310 nan 0.000 0.457 450 E N 0.808 120.953 120.200 -0.091 0.000 2.086 450 E HA 0.025 4.382 4.350 0.012 0.000 0.190 450 E C 1.850 178.314 176.600 -0.227 0.000 0.975 450 E CA 1.029 57.304 56.400 -0.207 0.000 0.813 450 E CB -0.401 29.080 29.700 -0.365 0.000 0.768 450 E HN 0.620 nan 8.360 nan 0.000 0.457 451 H N 0.390 119.476 119.070 0.027 0.000 2.563 451 H HA 0.250 4.813 4.556 0.012 0.000 0.272 451 H C 1.715 177.109 175.328 0.110 0.000 1.005 451 H CA 0.786 56.843 56.048 0.015 0.000 1.171 451 H CB -0.043 29.738 29.762 0.032 0.000 1.351 451 H HN 0.230 nan 8.280 nan 0.000 0.602 452 A N 1.241 124.156 122.820 0.158 0.000 1.835 452 A HA -0.163 4.164 4.320 0.012 0.000 0.215 452 A C 2.749 180.407 177.584 0.122 0.000 1.199 452 A CA 1.926 54.041 52.037 0.129 0.000 0.615 452 A CB -1.660 17.390 19.000 0.084 0.000 0.838 452 A HN 0.362 nan 8.150 nan 0.000 0.444 453 F N -0.376 119.644 119.950 0.117 0.000 2.236 453 F HA 0.076 4.610 4.527 0.012 0.000 0.302 453 F C 2.619 178.569 175.800 0.251 0.000 1.073 453 F CA 2.617 60.715 58.000 0.163 0.000 1.336 453 F CB -1.596 37.490 39.000 0.145 0.000 1.040 453 F HN 0.606 nan 8.300 nan 0.000 0.507 454 E N 0.293 120.619 120.200 0.210 0.000 2.427 454 E HA 0.238 4.595 4.350 0.012 0.000 0.196 454 E C 0.836 177.580 176.600 0.240 0.000 1.028 454 E CA 0.636 57.163 56.400 0.212 0.000 0.864 454 E CB -0.667 29.135 29.700 0.169 0.000 0.813 454 E HN 0.736 nan 8.360 nan 0.000 0.514 455 I N 1.636 122.299 120.570 0.154 0.000 2.496 455 I HA 0.218 4.395 4.170 0.012 0.000 0.285 455 I C -2.369 173.706 176.117 -0.069 0.000 1.080 455 I CA -2.057 59.141 61.300 -0.171 0.000 1.404 455 I CB 1.570 39.318 38.000 -0.419 0.000 1.403 455 I HN 0.025 nan 8.210 nan 0.000 0.539 456 P HA 0.040 nan 4.420 nan 0.000 0.276 456 P C -0.704 176.471 177.300 -0.208 0.000 1.235 456 P CA -0.342 62.677 63.100 -0.135 0.000 0.772 456 P CB 0.380 31.864 31.700 -0.360 0.000 0.871 457 D N 2.040 122.328 120.400 -0.188 0.000 2.934 457 D HA -0.023 4.624 4.640 0.012 0.000 0.237 457 D C 0.217 176.444 176.300 -0.121 0.000 1.158 457 D CA 0.078 53.985 54.000 -0.156 0.000 0.971 457 D CB -0.987 39.724 40.800 -0.148 0.000 1.123 457 D HN 0.453 nan 8.370 nan 0.000 0.467 458 N N -0.019 118.615 118.700 -0.109 0.000 1.941 458 N HA -0.010 4.737 4.740 0.012 0.000 0.229 458 N C -0.610 174.864 175.510 -0.059 0.000 1.397 458 N CA -0.102 52.918 53.050 -0.049 0.000 0.824 458 N CB 1.358 39.869 38.487 0.040 0.000 1.083 458 N HN 0.130 nan 8.380 nan 0.000 0.488 459 V N -0.595 119.236 119.914 -0.139 0.000 2.769 459 V HA 0.641 4.768 4.120 0.012 0.000 0.312 459 V C -0.647 175.330 176.094 -0.194 0.000 1.061 459 V CA -0.876 61.325 62.300 -0.166 0.000 0.931 459 V CB 1.761 33.437 31.823 -0.244 0.000 1.010 459 V HN 0.009 nan 8.190 nan 0.000 0.433 460 R N 4.369 124.795 120.500 -0.124 0.000 2.522 460 R HA 0.370 4.717 4.340 0.012 0.000 0.290 460 R C -1.702 174.549 176.300 -0.082 0.000 1.216 460 R CA -1.640 54.422 56.100 -0.063 0.000 1.250 460 R CB 1.022 31.377 30.300 0.091 0.000 1.143 460 R HN 0.704 nan 8.270 nan 0.000 0.553 461 P HA -0.264 nan 4.420 nan 0.000 0.216 461 P C 1.269 178.604 177.300 0.058 0.000 1.167 461 P CA 1.911 64.888 63.100 -0.204 0.000 0.914 461 P CB 0.207 31.709 31.700 -0.331 0.000 0.793 462 G N -1.376 107.456 108.800 0.053 0.000 2.432 462 G HA2 -0.289 3.678 3.960 0.012 0.000 0.219 462 G HA3 -0.289 3.678 3.960 0.012 0.000 0.219 462 G C 1.681 176.668 174.900 0.144 0.000 1.135 462 G CA 1.120 46.275 45.100 0.091 0.000 0.767 462 G HN 0.442 nan 8.290 nan 0.000 0.550 463 H N -0.659 118.421 119.070 0.017 0.000 2.299 463 H HA 0.026 4.589 4.556 0.012 0.000 0.302 463 H C 2.582 177.938 175.328 0.046 0.000 1.078 463 H CA 0.757 56.817 56.048 0.021 0.000 1.323 463 H CB 0.045 29.808 29.762 0.001 0.000 1.381 463 H HN 0.230 nan 8.280 nan 0.000 0.498 464 L N 1.099 122.358 121.223 0.059 0.000 2.013 464 L HA -0.210 4.137 4.340 0.012 0.000 0.212 464 L C 2.393 179.334 176.870 0.118 0.000 1.073 464 L CA 1.474 56.318 54.840 0.006 0.000 0.753 464 L CB -0.467 41.639 42.059 0.079 0.000 0.890 464 L HN 0.420 nan 8.230 nan 0.000 0.432 465 I N -0.733 119.939 120.570 0.170 0.000 2.361 465 I HA -0.322 3.855 4.170 0.012 0.000 0.251 465 I C 2.745 179.009 176.117 0.244 0.000 1.133 465 I CA 1.430 62.844 61.300 0.190 0.000 1.413 465 I CB -0.802 37.251 38.000 0.088 0.000 1.073 465 I HN 0.301 nan 8.210 nan 0.000 0.424 466 K N 0.941 121.451 120.400 0.184 0.000 2.021 466 K HA -0.027 4.300 4.320 0.012 0.000 0.205 466 K C 2.275 178.952 176.600 0.129 0.000 1.047 466 K CA 1.441 57.821 56.287 0.155 0.000 0.943 466 K CB -1.509 31.077 32.500 0.144 0.000 0.725 466 K HN 0.438 nan 8.250 nan 0.000 0.439 467 E N 0.664 120.950 120.200 0.143 0.000 2.153 467 E HA -0.024 4.333 4.350 0.012 0.000 0.194 467 E C 2.022 178.629 176.600 0.012 0.000 0.988 467 E CA 1.506 57.952 56.400 0.077 0.000 0.811 467 E CB -0.627 29.101 29.700 0.047 0.000 0.746 467 E HN 0.375 nan 8.360 nan 0.000 0.466 468 L N 0.159 121.394 121.223 0.020 0.000 2.109 468 L HA 0.045 4.392 4.340 0.012 0.000 0.207 468 L C 2.658 179.384 176.870 -0.240 0.000 1.086 468 L CA 1.986 56.785 54.840 -0.068 0.000 0.760 468 L CB -0.369 41.716 42.059 0.044 0.000 0.910 468 L HN 0.315 nan 8.230 nan 0.000 0.437 469 S N -0.512 115.096 115.700 -0.154 0.000 2.382 469 S HA -0.202 4.275 4.470 0.012 0.000 0.228 469 S C 1.891 176.416 174.600 -0.124 0.000 1.027 469 S CA 1.583 59.659 58.200 -0.208 0.000 0.991 469 S CB -0.100 63.140 63.200 0.067 0.000 0.823 469 S HN 0.633 nan 8.310 nan 0.000 0.469 470 K N 0.507 120.872 120.400 -0.059 0.000 2.031 470 K HA 0.031 4.358 4.320 0.012 0.000 0.205 470 K C 1.820 178.384 176.600 -0.060 0.000 1.049 470 K CA 1.422 57.684 56.287 -0.041 0.000 0.939 470 K CB -0.677 31.816 32.500 -0.011 0.000 0.717 470 K HN 0.207 nan 8.250 nan 0.000 0.438 471 V N 2.048 121.919 119.914 -0.071 0.000 2.392 471 V HA -0.279 3.847 4.120 0.012 0.000 0.249 471 V C 2.986 179.025 176.094 -0.092 0.000 1.059 471 V CA 2.066 64.323 62.300 -0.073 0.000 1.051 471 V CB -0.916 30.863 31.823 -0.075 0.000 0.658 471 V HN 0.523 nan 8.190 nan 0.000 0.455 472 I N 0.554 121.042 120.570 -0.137 0.000 2.202 472 I HA -0.132 4.045 4.170 0.012 0.000 0.242 472 I C 2.903 178.962 176.117 -0.097 0.000 1.091 472 I CA 2.767 63.980 61.300 -0.145 0.000 1.368 472 I CB -1.686 36.168 38.000 -0.242 0.000 1.058 472 I HN 0.425 nan 8.210 nan 0.000 0.410 473 R N 0.613 121.062 120.500 -0.086 0.000 2.091 473 R HA 0.082 4.429 4.340 0.012 0.000 0.238 473 R C 2.681 178.956 176.300 -0.042 0.000 1.136 473 R CA 2.517 58.586 56.100 -0.053 0.000 0.959 473 R CB -1.728 28.549 30.300 -0.039 0.000 0.856 473 R HN 1.303 nan 8.270 nan 0.000 0.437 474 A N 0.892 123.686 122.820 -0.044 0.000 1.841 474 A HA 0.122 4.449 4.320 0.012 0.000 0.216 474 A C 2.844 180.406 177.584 -0.036 0.000 1.199 474 A CA 3.118 55.134 52.037 -0.035 0.000 0.621 474 A CB -1.205 17.774 19.000 -0.034 0.000 0.835 474 A HN 1.253 nan 8.150 nan 0.000 0.445 475 I N -0.499 120.044 120.570 -0.046 0.000 2.151 475 I HA -0.082 4.095 4.170 0.012 0.000 0.243 475 I C 2.699 178.793 176.117 -0.038 0.000 1.080 475 I CA 3.286 64.559 61.300 -0.044 0.000 1.339 475 I CB -2.208 35.758 38.000 -0.057 0.000 1.039 475 I HN 0.710 nan 8.210 nan 0.000 0.409 476 E N 0.532 120.708 120.200 -0.041 0.000 2.209 476 E HA -0.180 4.177 4.350 0.012 0.000 0.196 476 E C 2.100 178.685 176.600 -0.024 0.000 0.993 476 E CA 2.769 59.149 56.400 -0.032 0.000 0.819 476 E CB -1.403 28.277 29.700 -0.033 0.000 0.745 476 E HN 1.107 nan 8.360 nan 0.000 0.477 477 E N -0.175 120.010 120.200 -0.024 0.000 2.033 477 E HA 0.034 4.391 4.350 0.012 0.000 0.189 477 E C 2.328 178.918 176.600 -0.017 0.000 0.979 477 E CA 1.891 58.280 56.400 -0.018 0.000 0.802 477 E CB -1.282 28.408 29.700 -0.018 0.000 0.763 477 E HN 0.861 nan 8.360 nan 0.000 0.449 478 E N 0.327 120.515 120.200 -0.019 0.000 2.219 478 E HA -0.034 4.323 4.350 0.012 0.000 0.198 478 E C 1.372 177.963 176.600 -0.015 0.000 0.998 478 E CA 1.584 57.974 56.400 -0.017 0.000 0.818 478 E CB -1.477 28.211 29.700 -0.019 0.000 0.741 478 E HN 0.948 nan 8.360 nan 0.000 0.477 479 N N 0.000 118.690 118.700 -0.017 0.000 1.763 479 N HA 0.000 4.747 4.740 0.012 0.000 0.220 479 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 479 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 479 N HN 0.000 nan 8.380 nan 0.000 0.667