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 1pvq_1_A DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRLAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLSN SALGGIFGAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL DSETGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.701 174.700 0.002 0.000 1.109 19 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 19 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 20 S N -0.598 115.104 115.700 0.003 0.000 2.465 20 S HA -0.108 4.362 4.470 0.000 0.000 0.241 20 S C 0.965 175.581 174.600 0.027 0.000 1.000 20 S CA 2.174 60.385 58.200 0.018 0.000 0.964 20 S CB -0.861 62.348 63.200 0.015 0.000 0.763 20 S HN 0.627 nan 8.310 nan 0.000 0.512 21 D N 0.276 120.688 120.400 0.020 0.000 2.323 21 D HA 0.130 4.770 4.640 0.000 0.000 0.218 21 D C 2.007 178.322 176.300 0.026 0.000 0.973 21 D CA 0.559 54.572 54.000 0.021 0.000 0.890 21 D CB -0.069 40.739 40.800 0.015 0.000 1.011 21 D HN 0.436 nan 8.370 nan 0.000 0.499 22 E N -0.167 120.047 120.200 0.024 0.000 2.077 22 E HA -0.115 4.235 4.350 0.000 0.000 0.193 22 E C 1.966 178.592 176.600 0.043 0.000 0.989 22 E CA 0.656 57.072 56.400 0.028 0.000 0.800 22 E CB 0.204 29.916 29.700 0.020 0.000 0.746 22 E HN 0.044 nan 8.360 nan 0.000 0.452 23 V N 0.693 120.636 119.914 0.049 0.000 2.453 23 V HA -0.211 3.909 4.120 0.000 0.000 0.247 23 V C 2.338 178.487 176.094 0.092 0.000 1.048 23 V CA 1.759 64.109 62.300 0.084 0.000 1.049 23 V CB -0.396 31.489 31.823 0.103 0.000 0.672 23 V HN 0.192 nan 8.190 nan 0.000 0.457 24 R N 0.734 121.274 120.500 0.067 0.000 2.092 24 R HA -0.216 4.124 4.340 0.000 0.000 0.231 24 R C 2.329 178.658 176.300 0.047 0.000 1.119 24 R CA 1.875 58.006 56.100 0.052 0.000 0.970 24 R CB -0.160 30.160 30.300 0.034 0.000 0.864 24 R HN 0.442 nan 8.270 nan 0.000 0.440 25 K N 0.655 121.083 120.400 0.046 0.000 2.097 25 K HA -0.080 4.240 4.320 0.000 0.000 0.205 25 K C 1.579 178.217 176.600 0.063 0.000 1.050 25 K CA 1.713 58.028 56.287 0.045 0.000 0.938 25 K CB -0.172 32.351 32.500 0.038 0.000 0.718 25 K HN 0.156 nan 8.250 nan 0.000 0.442 26 N N 0.426 119.170 118.700 0.073 0.000 2.188 26 N HA -0.070 4.670 4.740 0.000 0.000 0.184 26 N C 1.613 177.192 175.510 0.115 0.000 1.018 26 N CA 1.324 54.429 53.050 0.092 0.000 0.858 26 N CB -0.074 38.470 38.487 0.094 0.000 0.989 26 N HN 0.235 nan 8.380 nan 0.000 0.426 27 L N 0.241 121.529 121.223 0.107 0.000 2.240 27 L HA 0.045 4.385 4.340 0.000 0.000 0.211 27 L C 2.265 179.216 176.870 0.135 0.000 1.106 27 L CA 0.524 55.434 54.840 0.118 0.000 0.793 27 L CB -0.246 41.854 42.059 0.068 0.000 0.927 27 L HN 0.105 nan 8.230 nan 0.000 0.446 28 M N -0.597 119.061 119.600 0.097 0.000 2.175 28 M HA -0.170 4.310 4.480 0.000 0.000 0.264 28 M C 1.649 178.034 176.300 0.142 0.000 1.063 28 M CA 1.388 56.744 55.300 0.094 0.000 1.119 28 M CB -0.482 32.146 32.600 0.046 0.000 1.377 28 M HN 0.182 nan 8.290 nan 0.000 0.415 29 D N 0.483 120.959 120.400 0.126 0.000 2.117 29 D HA -0.141 4.499 4.640 0.000 0.000 0.197 29 D C 2.015 178.416 176.300 0.168 0.000 0.987 29 D CA 1.259 55.333 54.000 0.124 0.000 0.829 29 D CB -0.208 40.655 40.800 0.105 0.000 0.961 29 D HN 0.326 nan 8.370 nan 0.000 0.460 30 M N -0.455 119.275 119.600 0.216 0.000 2.065 30 M HA -0.197 4.283 4.480 0.000 0.000 0.259 30 M C 2.192 178.670 176.300 0.297 0.000 1.069 30 M CA 1.247 56.734 55.300 0.312 0.000 1.110 30 M CB -0.373 32.442 32.600 0.359 0.000 1.328 30 M HN -0.005 nan 8.290 nan 0.000 0.405 31 F N 0.421 120.427 119.950 0.093 0.000 2.186 31 F HA -0.160 4.367 4.527 0.000 0.000 0.299 31 F C 2.577 178.373 175.800 -0.008 0.000 1.090 31 F CA 1.506 59.499 58.000 -0.013 0.000 1.307 31 F CB -0.366 38.605 39.000 -0.048 0.000 1.019 31 F HN 0.030 nan 8.300 nan 0.000 0.489 32 R N 0.047 120.706 120.500 0.264 0.000 2.075 32 R HA -0.113 4.227 4.340 0.000 0.000 0.232 32 R C 0.142 176.478 176.300 0.059 0.000 1.126 32 R CA 1.766 57.965 56.100 0.167 0.000 0.963 32 R CB -0.272 30.107 30.300 0.131 0.000 0.858 32 R HN 0.133 nan 8.270 nan 0.000 0.435 33 D N 0.269 120.704 120.400 0.058 0.000 3.123 33 D HA 0.048 4.688 4.640 0.000 0.000 0.305 33 D C 0.600 176.927 176.300 0.043 0.000 1.373 33 D CA -0.081 53.930 54.000 0.018 0.000 0.889 33 D CB 0.635 41.437 40.800 0.003 0.000 1.070 33 D HN 0.400 nan 8.370 nan 0.000 0.494 34 R N -0.229 120.282 120.500 0.018 0.000 2.189 34 R HA 0.010 4.350 4.340 0.000 0.000 0.218 34 R C 1.168 177.624 176.300 0.260 0.000 1.074 34 R CA 0.470 56.670 56.100 0.165 0.000 0.991 34 R CB -0.149 29.892 30.300 -0.432 0.000 0.883 34 R HN 0.069 nan 8.270 nan 0.000 0.457 35 Q N 0.692 120.520 119.800 0.046 0.000 2.408 35 Q HA 0.112 4.452 4.340 0.000 0.000 0.214 35 Q C 0.802 176.782 176.000 -0.032 0.000 0.957 35 Q CA 0.377 56.200 55.803 0.034 0.000 0.965 35 Q CB 0.505 29.233 28.738 -0.017 0.000 0.991 35 Q HN 0.520 nan 8.270 nan 0.000 0.505 36 A N -0.334 122.404 122.820 -0.136 0.000 2.308 36 A HA 0.238 4.558 4.320 0.000 0.000 0.217 36 A C -0.138 176.970 177.584 -0.794 0.000 1.216 36 A CA 0.171 51.922 52.037 -0.477 0.000 0.864 36 A CB 0.470 19.076 19.000 -0.656 0.000 0.902 36 A HN 0.180 nan 8.150 nan 0.000 0.499 37 F N -1.084 118.898 119.950 0.054 0.000 2.629 37 F HA 0.479 5.006 4.527 0.000 0.000 0.316 37 F C 0.671 176.482 175.800 0.020 0.000 1.081 37 F CA -1.246 56.700 58.000 -0.091 0.000 0.954 37 F CB 1.266 39.988 39.000 -0.463 0.000 1.337 37 F HN -0.011 nan 8.300 nan 0.000 0.474 38 S N -0.121 115.697 115.700 0.196 0.000 2.585 38 S HA 0.160 4.630 4.470 0.000 0.000 0.273 38 S C 0.964 175.692 174.600 0.214 0.000 1.339 38 S CA -0.331 57.964 58.200 0.159 0.000 1.028 38 S CB 1.013 64.294 63.200 0.135 0.000 0.906 38 S HN 0.787 nan 8.310 nan 0.000 0.528 39 E N 0.975 121.258 120.200 0.137 0.000 2.108 39 E HA -0.295 4.055 4.350 0.000 0.000 0.203 39 E C 1.685 178.361 176.600 0.126 0.000 1.022 39 E CA 2.255 58.718 56.400 0.104 0.000 0.823 39 E CB -0.350 29.262 29.700 -0.147 0.000 0.744 39 E HN 0.898 nan 8.360 nan 0.000 0.456 40 H N -1.164 117.975 119.070 0.115 0.000 2.353 40 H HA -0.080 4.476 4.556 0.000 0.000 0.300 40 H C 2.309 177.656 175.328 0.032 0.000 1.090 40 H CA 1.631 57.718 56.048 0.066 0.000 1.327 40 H CB 0.070 29.855 29.762 0.037 0.000 1.383 40 H HN 0.139 nan 8.280 nan 0.000 0.508 41 T N -0.373 114.250 114.554 0.114 0.000 2.708 41 T HA -0.212 4.138 4.350 0.000 0.000 0.266 41 T C 1.554 176.180 174.700 -0.124 0.000 1.037 41 T CA 1.329 63.374 62.100 -0.090 0.000 1.146 41 T CB -0.556 68.159 68.868 -0.254 0.000 0.865 41 T HN 0.471 nan 8.240 nan 0.000 0.435 42 W N 1.682 122.995 121.300 0.023 0.000 2.338 42 W HA -0.080 4.580 4.660 0.000 0.000 0.304 42 W C 2.539 179.062 176.519 0.006 0.000 1.212 42 W CA 0.361 57.710 57.345 0.006 0.000 1.264 42 W CB -0.077 29.391 29.460 0.014 0.000 1.142 42 W HN 0.010 nan 8.180 nan 0.000 0.512 43 K N -0.505 120.053 120.400 0.262 0.000 2.032 43 K HA -0.175 4.145 4.320 0.000 0.000 0.209 43 K C 1.814 178.479 176.600 0.108 0.000 1.048 43 K CA 1.363 57.750 56.287 0.167 0.000 0.927 43 K CB -0.996 31.602 32.500 0.164 0.000 0.712 43 K HN 0.142 nan 8.250 nan 0.000 0.441 44 M N 0.382 120.026 119.600 0.073 0.000 2.117 44 M HA -0.101 4.379 4.480 0.000 0.000 0.262 44 M C 2.198 178.489 176.300 -0.015 0.000 1.065 44 M CA 0.981 56.288 55.300 0.011 0.000 1.114 44 M CB -1.082 31.506 32.600 -0.019 0.000 1.361 44 M HN 0.068 nan 8.290 nan 0.000 0.408 45 L N 0.453 121.668 121.223 -0.013 0.000 2.012 45 L HA -0.179 4.161 4.340 0.000 0.000 0.210 45 L C 2.085 178.992 176.870 0.063 0.000 1.073 45 L CA 1.717 56.553 54.840 -0.005 0.000 0.748 45 L CB -0.992 41.052 42.059 -0.025 0.000 0.891 45 L HN 0.144 nan 8.230 nan 0.000 0.431 46 L N -0.640 120.655 121.223 0.119 0.000 2.042 46 L HA -0.193 4.147 4.340 0.000 0.000 0.210 46 L C 2.864 179.761 176.870 0.046 0.000 1.076 46 L CA 2.044 56.942 54.840 0.098 0.000 0.749 46 L CB -1.691 40.433 42.059 0.109 0.000 0.893 46 L HN 0.496 nan 8.230 nan 0.000 0.432 47 S N -0.971 114.752 115.700 0.038 0.000 2.356 47 S HA -0.142 4.328 4.470 0.000 0.000 0.223 47 S C 2.086 176.686 174.600 0.001 0.000 1.032 47 S CA 1.490 59.705 58.200 0.024 0.000 1.005 47 S CB -0.189 63.026 63.200 0.026 0.000 0.867 47 S HN 0.190 nan 8.310 nan 0.000 0.449 48 V N 1.048 120.922 119.914 -0.066 0.000 2.343 48 V HA -0.198 3.922 4.120 0.000 0.000 0.247 48 V C 2.649 178.769 176.094 0.044 0.000 1.051 48 V CA 1.844 64.058 62.300 -0.144 0.000 1.036 48 V CB -1.057 30.615 31.823 -0.252 0.000 0.654 48 V HN 0.668 nan 8.190 nan 0.000 0.451 49 C N -0.611 118.730 119.300 0.068 0.000 2.440 49 C HA -0.085 4.375 4.460 0.000 0.000 0.278 49 C C 2.884 177.861 174.990 -0.023 0.000 1.295 49 C CA 0.636 59.727 59.018 0.121 0.000 1.738 49 C CB -1.161 26.640 27.740 0.101 0.000 1.987 49 C HN 0.477 nan 8.230 nan 0.000 0.492 50 R N 0.587 121.067 120.500 -0.034 0.000 2.120 50 R HA -0.130 4.210 4.340 0.000 0.000 0.234 50 R C 2.475 178.776 176.300 0.003 0.000 1.123 50 R CA 1.702 57.761 56.100 -0.068 0.000 0.975 50 R CB -0.335 29.950 30.300 -0.024 0.000 0.866 50 R HN 0.591 nan 8.270 nan 0.000 0.446 51 S N 0.022 115.797 115.700 0.124 0.000 2.406 51 S HA -0.115 4.355 4.470 0.000 0.000 0.224 51 S C 1.673 176.453 174.600 0.301 0.000 1.030 51 S CA 0.262 58.624 58.200 0.270 0.000 0.958 51 S CB -0.248 63.225 63.200 0.454 0.000 0.811 51 S HN 0.617 nan 8.310 nan 0.000 0.489 52 W N 2.017 123.294 121.300 -0.039 0.000 2.409 52 W HA -0.012 4.648 4.660 0.000 0.000 0.299 52 W C 2.074 178.554 176.519 -0.064 0.000 1.203 52 W CA 1.062 58.200 57.345 -0.345 0.000 1.298 52 W CB -0.586 28.671 29.460 -0.338 0.000 1.127 52 W HN 0.447 nan 8.180 nan 0.000 0.528 53 A N 1.437 124.090 122.820 -0.278 0.000 1.898 53 A HA -0.059 4.261 4.320 0.000 0.000 0.216 53 A C 2.187 179.575 177.584 -0.326 0.000 1.181 53 A CA 2.497 54.218 52.037 -0.527 0.000 0.620 53 A CB -1.317 17.188 19.000 -0.826 0.000 0.819 53 A HN 0.353 nan 8.150 nan 0.000 0.442 54 A N -1.613 121.110 122.820 -0.162 0.000 1.902 54 A HA -0.175 4.145 4.320 0.000 0.000 0.217 54 A C 2.015 179.557 177.584 -0.069 0.000 1.181 54 A CA 1.512 53.496 52.037 -0.088 0.000 0.623 54 A CB -0.916 18.082 19.000 -0.004 0.000 0.818 54 A HN 0.856 nan 8.150 nan 0.000 0.443 55 W N -0.226 120.945 121.300 -0.214 0.000 2.402 55 W HA -0.178 4.482 4.660 0.000 0.000 0.286 55 W C 2.128 178.460 176.519 -0.313 0.000 1.221 55 W CA 1.580 58.773 57.345 -0.253 0.000 1.257 55 W CB -0.347 29.005 29.460 -0.180 0.000 1.120 55 W HN 0.338 nan 8.180 nan 0.000 0.551 56 C N 0.347 119.530 119.300 -0.195 0.000 2.450 56 C HA -0.077 4.383 4.460 0.000 0.000 0.279 56 C C 2.694 177.493 174.990 -0.318 0.000 1.335 56 C CA 1.484 60.295 59.018 -0.344 0.000 1.749 56 C CB -1.210 26.243 27.740 -0.478 0.000 1.963 56 C HN 0.431 nan 8.230 nan 0.000 0.501 57 K N 0.684 120.929 120.400 -0.258 0.000 1.984 57 K HA -0.133 4.187 4.320 0.000 0.000 0.209 57 K C 1.999 178.456 176.600 -0.238 0.000 1.046 57 K CA 1.277 57.447 56.287 -0.194 0.000 0.934 57 K CB -0.472 31.936 32.500 -0.154 0.000 0.717 57 K HN 0.288 nan 8.250 nan 0.000 0.438 58 L N 1.939 122.992 121.223 -0.283 0.000 2.021 58 L HA -0.214 4.126 4.340 0.000 0.000 0.215 58 L C 1.028 177.662 176.870 -0.394 0.000 1.074 58 L CA 1.879 56.535 54.840 -0.306 0.000 0.760 58 L CB -0.329 41.528 42.059 -0.337 0.000 0.889 58 L HN 0.326 nan 8.230 nan 0.000 0.433 59 N N 0.384 118.706 118.700 -0.630 0.000 2.295 59 N HA 0.048 4.788 4.740 0.000 0.000 0.221 59 N C -0.533 174.729 175.510 -0.414 0.000 1.129 59 N CA 0.401 53.066 53.050 -0.642 0.000 0.836 59 N CB -0.266 37.512 38.487 -1.182 0.000 1.040 59 N HN 0.436 nan 8.380 nan 0.000 0.494 60 N N 1.769 120.294 118.700 -0.292 0.000 2.667 60 N HA -0.202 4.538 4.740 0.000 0.000 0.263 60 N C -0.866 174.564 175.510 -0.132 0.000 1.038 60 N CA 0.744 53.691 53.050 -0.172 0.000 0.749 60 N CB -0.471 37.944 38.487 -0.121 0.000 0.892 60 N HN 0.364 nan 8.380 nan 0.000 0.546 61 R N -0.507 119.912 120.500 -0.135 0.000 2.817 61 R HA 0.523 4.863 4.340 0.000 0.000 0.268 61 R C -0.491 175.806 176.300 -0.006 0.000 1.027 61 R CA -1.117 54.955 56.100 -0.046 0.000 0.928 61 R CB 0.745 31.041 30.300 -0.006 0.000 1.228 61 R HN -0.106 nan 8.270 nan 0.000 0.469 62 K N 2.213 122.651 120.400 0.064 0.000 2.201 62 K HA 0.175 4.495 4.320 0.000 0.000 0.278 62 K C 0.700 177.419 176.600 0.198 0.000 1.027 62 K CA -0.536 55.816 56.287 0.109 0.000 0.909 62 K CB 0.522 33.067 32.500 0.074 0.000 1.062 62 K HN 0.738 nan 8.250 nan 0.000 0.465 63 W N 5.054 126.402 121.300 0.080 0.000 2.942 63 W HA 0.183 4.843 4.660 0.000 0.000 0.263 63 W C -0.742 176.212 176.519 0.725 0.000 1.296 63 W CA -0.266 57.214 57.345 0.224 0.000 1.504 63 W CB 0.111 29.469 29.460 -0.171 0.000 1.096 63 W HN 0.333 nan 8.180 nan 0.000 0.639 64 F N 2.994 122.616 119.950 -0.547 0.000 2.787 64 F HA 0.517 5.044 4.527 0.000 0.000 0.340 64 F C -2.827 172.783 175.800 -0.317 0.000 1.232 64 F CA -2.381 55.275 58.000 -0.573 0.000 1.051 64 F CB 0.950 39.160 39.000 -1.317 0.000 1.330 64 F HN -0.379 nan 8.300 nan 0.000 0.522 65 P HA 0.472 nan 4.420 nan 0.000 0.281 65 P C -1.152 176.196 177.300 0.079 0.000 1.249 65 P CA -0.418 62.462 63.100 -0.368 0.000 0.810 65 P CB 1.272 32.755 31.700 -0.362 0.000 1.008 66 A N 1.809 124.817 122.820 0.313 0.000 2.409 66 A HA 0.178 4.498 4.320 0.000 0.000 0.262 66 A C 0.327 177.936 177.584 0.041 0.000 1.113 66 A CA -0.075 52.093 52.037 0.219 0.000 0.790 66 A CB -0.162 18.746 19.000 -0.153 0.000 1.046 66 A HN 0.476 nan 8.150 nan 0.000 0.496 67 E N 3.421 123.715 120.200 0.157 0.000 2.216 67 E HA 0.250 4.600 4.350 0.000 0.000 0.279 67 E C -1.642 175.000 176.600 0.069 0.000 0.997 67 E CA -2.015 54.438 56.400 0.088 0.000 0.817 67 E CB 1.271 31.045 29.700 0.124 0.000 1.096 67 E HN 0.367 nan 8.360 nan 0.000 0.393 68 P HA -0.211 nan 4.420 nan 0.000 0.215 68 P C 0.856 178.186 177.300 0.051 0.000 1.163 68 P CA 1.280 64.379 63.100 -0.003 0.000 0.894 68 P CB 0.337 32.030 31.700 -0.012 0.000 0.791 69 E N -0.144 120.103 120.200 0.079 0.000 2.085 69 E HA -0.185 4.166 4.350 0.000 0.000 0.194 69 E C 1.697 178.407 176.600 0.183 0.000 0.994 69 E CA 1.167 57.634 56.400 0.111 0.000 0.801 69 E CB -0.829 28.934 29.700 0.105 0.000 0.743 69 E HN 0.375 nan 8.360 nan 0.000 0.453 70 D N 0.263 120.813 120.400 0.251 0.000 2.097 70 D HA -0.100 4.540 4.640 0.000 0.000 0.197 70 D C 2.157 178.701 176.300 0.406 0.000 0.984 70 D CA 0.717 54.975 54.000 0.430 0.000 0.826 70 D CB -0.291 40.840 40.800 0.553 0.000 0.973 70 D HN 0.039 nan 8.370 nan 0.000 0.460 71 V N 1.202 121.258 119.914 0.236 0.000 2.490 71 V HA -0.210 3.910 4.120 0.000 0.000 0.250 71 V C 2.534 178.671 176.094 0.070 0.000 1.061 71 V CA 1.469 63.786 62.300 0.028 0.000 1.064 71 V CB -0.505 31.195 31.823 -0.205 0.000 0.670 71 V HN 0.129 nan 8.190 nan 0.000 0.461 72 R N 0.375 120.922 120.500 0.078 0.000 2.075 72 R HA -0.172 4.168 4.340 0.000 0.000 0.232 72 R C 1.962 178.314 176.300 0.086 0.000 1.126 72 R CA 2.016 58.153 56.100 0.062 0.000 0.963 72 R CB -0.359 29.978 30.300 0.062 0.000 0.858 72 R HN 0.429 nan 8.270 nan 0.000 0.435 73 D N -0.401 120.091 120.400 0.153 0.000 2.149 73 D HA -0.199 4.441 4.640 0.000 0.000 0.198 73 D C 1.504 177.832 176.300 0.047 0.000 0.990 73 D CA 1.164 55.294 54.000 0.216 0.000 0.839 73 D CB -0.307 40.781 40.800 0.480 0.000 0.948 73 D HN 0.334 nan 8.370 nan 0.000 0.460 74 Y N 0.917 120.963 120.300 -0.424 0.000 2.263 74 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 74 Y C 1.971 177.746 175.900 -0.208 0.000 1.130 74 Y CA 1.055 58.718 58.100 -0.729 0.000 1.179 74 Y CB -0.182 37.900 38.460 -0.630 0.000 0.998 74 Y HN -0.079 nan 8.280 nan 0.000 0.532 75 L N -0.622 120.526 121.223 -0.125 0.000 2.156 75 L HA -0.169 4.171 4.340 0.000 0.000 0.208 75 L C 2.216 178.996 176.870 -0.149 0.000 1.095 75 L CA 0.784 55.520 54.840 -0.174 0.000 0.770 75 L CB -0.462 41.557 42.059 -0.066 0.000 0.914 75 L HN 0.268 nan 8.230 nan 0.000 0.439 76 L N -1.406 119.781 121.223 -0.060 0.000 2.109 76 L HA -0.218 4.122 4.340 0.000 0.000 0.207 76 L C 2.634 179.489 176.870 -0.026 0.000 1.086 76 L CA 1.066 55.892 54.840 -0.024 0.000 0.760 76 L CB -0.614 41.469 42.059 0.041 0.000 0.910 76 L HN 0.221 nan 8.230 nan 0.000 0.437 77 Y N 0.901 121.125 120.300 -0.127 0.000 2.224 77 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 77 Y C 2.226 178.003 175.900 -0.204 0.000 1.146 77 Y CA 1.472 59.515 58.100 -0.095 0.000 1.182 77 Y CB -0.149 38.267 38.460 -0.074 0.000 0.983 77 Y HN 0.009 nan 8.280 nan 0.000 0.524 78 L N 0.249 121.213 121.223 -0.432 0.000 2.072 78 L HA -0.189 4.151 4.340 0.000 0.000 0.205 78 L C 2.718 179.357 176.870 -0.385 0.000 1.079 78 L CA 1.737 56.252 54.840 -0.542 0.000 0.752 78 L CB -0.703 41.005 42.059 -0.585 0.000 0.906 78 L HN 0.324 nan 8.230 nan 0.000 0.436 79 Q N 0.602 120.242 119.800 -0.267 0.000 2.079 79 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 79 Q C 2.216 178.112 176.000 -0.174 0.000 0.974 79 Q CA 1.691 57.384 55.803 -0.184 0.000 0.840 79 Q CB -0.047 28.617 28.738 -0.123 0.000 0.898 79 Q HN 0.475 nan 8.270 nan 0.000 0.430 80 A N 0.908 123.618 122.820 -0.182 0.000 2.070 80 A HA -0.096 4.224 4.320 0.000 0.000 0.220 80 A C 1.930 179.388 177.584 -0.210 0.000 1.159 80 A CA 0.808 52.754 52.037 -0.152 0.000 0.656 80 A CB -0.364 18.574 19.000 -0.102 0.000 0.800 80 A HN 0.286 nan 8.150 nan 0.000 0.453 81 R N -0.912 119.387 120.500 -0.335 0.000 2.323 81 R HA 0.057 4.397 4.340 0.000 0.000 0.198 81 R C 1.106 177.282 176.300 -0.207 0.000 0.988 81 R CA 0.565 56.462 56.100 -0.338 0.000 1.041 81 R CB -0.421 29.581 30.300 -0.496 0.000 0.926 81 R HN 0.677 nan 8.270 nan 0.000 0.476 82 G N 1.597 110.294 108.800 -0.172 0.000 2.273 82 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 82 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 82 G C -0.023 174.805 174.900 -0.121 0.000 1.047 82 G CA 0.054 45.082 45.100 -0.120 0.000 0.869 82 G HN 0.207 nan 8.290 nan 0.000 0.502 83 L N -0.145 120.985 121.223 -0.155 0.000 2.379 83 L HA 0.717 5.057 4.340 0.000 0.000 0.269 83 L C 1.194 177.996 176.870 -0.114 0.000 1.084 83 L CA -0.492 54.261 54.840 -0.145 0.000 0.802 83 L CB 1.339 43.272 42.059 -0.210 0.000 1.175 83 L HN 0.364 nan 8.230 nan 0.000 0.448 84 A N 1.774 124.543 122.820 -0.085 0.000 2.366 84 A HA 0.255 4.575 4.320 0.000 0.000 0.249 84 A C 1.104 178.650 177.584 -0.063 0.000 1.084 84 A CA -0.440 51.562 52.037 -0.059 0.000 0.794 84 A CB 0.728 19.708 19.000 -0.033 0.000 1.034 84 A HN 0.585 nan 8.150 nan 0.000 0.491 85 V N 1.269 121.154 119.914 -0.047 0.000 2.392 85 V HA -0.210 3.910 4.120 0.000 0.000 0.249 85 V C 2.345 178.421 176.094 -0.031 0.000 1.059 85 V CA 2.497 64.772 62.300 -0.043 0.000 1.051 85 V CB -0.705 31.099 31.823 -0.031 0.000 0.658 85 V HN 0.923 nan 8.190 nan 0.000 0.455 86 K N -0.359 120.030 120.400 -0.018 0.000 2.283 86 K HA -0.072 4.248 4.320 0.000 0.000 0.202 86 K C 2.097 178.700 176.600 0.005 0.000 1.048 86 K CA 1.290 57.574 56.287 -0.004 0.000 0.948 86 K CB -0.573 31.930 32.500 0.004 0.000 0.742 86 K HN 0.435 nan 8.250 nan 0.000 0.458 87 T N 0.411 114.960 114.554 -0.007 0.000 3.009 87 T HA 0.136 4.486 4.350 0.000 0.000 0.258 87 T C 1.600 176.306 174.700 0.010 0.000 1.063 87 T CA 0.550 62.660 62.100 0.017 0.000 1.139 87 T CB -0.021 68.838 68.868 -0.014 0.000 0.890 87 T HN 0.077 nan 8.240 nan 0.000 0.471 88 I N 0.924 121.449 120.570 -0.074 0.000 2.493 88 I HA -0.139 4.031 4.170 0.000 0.000 0.254 88 I C 2.618 178.739 176.117 0.007 0.000 1.160 88 I CA 1.064 62.302 61.300 -0.104 0.000 1.445 88 I CB -0.325 37.595 38.000 -0.133 0.000 1.086 88 I HN 0.251 nan 8.210 nan 0.000 0.433 89 Q N 0.650 120.457 119.800 0.012 0.000 1.990 89 Q HA -0.283 4.057 4.340 0.000 0.000 0.200 89 Q C 2.239 178.270 176.000 0.051 0.000 0.980 89 Q CA 1.843 57.658 55.803 0.019 0.000 0.832 89 Q CB -0.129 28.611 28.738 0.004 0.000 0.897 89 Q HN 0.308 nan 8.270 nan 0.000 0.427 90 Q N -0.314 119.528 119.800 0.070 0.000 2.173 90 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 90 Q C 1.662 177.712 176.000 0.083 0.000 0.989 90 Q CA 1.904 57.745 55.803 0.064 0.000 0.872 90 Q CB -0.187 28.597 28.738 0.077 0.000 0.909 90 Q HN 0.552 nan 8.270 nan 0.000 0.420 91 H N -0.704 118.380 119.070 0.023 0.000 2.321 91 H HA -0.112 4.444 4.556 0.000 0.000 0.300 91 H C 2.047 177.393 175.328 0.031 0.000 1.087 91 H CA 1.497 57.590 56.048 0.076 0.000 1.319 91 H CB -0.004 29.848 29.762 0.150 0.000 1.379 91 H HN 0.320 nan 8.280 nan 0.000 0.501 92 L N 0.294 121.587 121.223 0.118 0.000 2.109 92 L HA -0.065 4.275 4.340 0.000 0.000 0.207 92 L C 2.645 179.497 176.870 -0.030 0.000 1.086 92 L CA 1.059 55.902 54.840 0.005 0.000 0.760 92 L CB -0.548 41.506 42.059 -0.009 0.000 0.910 92 L HN 0.267 nan 8.230 nan 0.000 0.437 93 G N -0.829 107.964 108.800 -0.013 0.000 2.459 93 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 93 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 93 G C 1.360 176.224 174.900 -0.060 0.000 1.183 93 G CA 0.368 45.445 45.100 -0.038 0.000 0.776 93 G HN 0.346 nan 8.290 nan 0.000 0.552 94 Q N 0.067 119.828 119.800 -0.065 0.000 2.079 94 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 94 Q C 2.820 178.796 176.000 -0.040 0.000 0.974 94 Q CA 0.621 56.372 55.803 -0.086 0.000 0.840 94 Q CB -0.430 28.250 28.738 -0.097 0.000 0.898 94 Q HN 0.492 nan 8.270 nan 0.000 0.430 95 L N 0.970 122.170 121.223 -0.038 0.000 2.046 95 L HA -0.212 4.129 4.340 0.000 0.000 0.208 95 L C 2.056 178.988 176.870 0.104 0.000 1.077 95 L CA 0.957 55.797 54.840 -0.000 0.000 0.747 95 L CB -0.487 41.447 42.059 -0.208 0.000 0.896 95 L HN 0.219 nan 8.230 nan 0.000 0.432 96 N N 0.076 118.770 118.700 -0.011 0.000 2.166 96 N HA -0.219 4.521 4.740 0.000 0.000 0.186 96 N C 1.817 177.347 175.510 0.034 0.000 1.019 96 N CA 1.577 54.620 53.050 -0.011 0.000 0.856 96 N CB -0.237 38.223 38.487 -0.045 0.000 0.993 96 N HN 0.377 nan 8.380 nan 0.000 0.426 97 M N -0.276 119.320 119.600 -0.007 0.000 2.099 97 M HA -0.087 4.393 4.480 0.000 0.000 0.262 97 M C 1.891 178.196 176.300 0.008 0.000 1.067 97 M CA 1.275 56.548 55.300 -0.044 0.000 1.124 97 M CB -0.226 32.276 32.600 -0.164 0.000 1.353 97 M HN 0.063 nan 8.290 nan 0.000 0.410 98 L N 0.545 121.793 121.223 0.043 0.000 2.013 98 L HA -0.225 4.115 4.340 0.000 0.000 0.212 98 L C 2.103 179.016 176.870 0.072 0.000 1.073 98 L CA 2.253 57.128 54.840 0.058 0.000 0.753 98 L CB -1.225 40.874 42.059 0.067 0.000 0.890 98 L HN 0.451 nan 8.230 nan 0.000 0.432 99 H N -1.318 117.806 119.070 0.091 0.000 2.423 99 H HA -0.016 4.540 4.556 0.000 0.000 0.297 99 H C 2.392 177.747 175.328 0.044 0.000 1.075 99 H CA 1.504 57.595 56.048 0.072 0.000 1.342 99 H CB -0.087 29.668 29.762 -0.011 0.000 1.395 99 H HN 0.266 nan 8.280 nan 0.000 0.530 100 R N 0.479 121.060 120.500 0.135 0.000 2.066 100 R HA -0.038 4.302 4.340 0.000 0.000 0.232 100 R C 1.431 177.780 176.300 0.083 0.000 1.131 100 R CA 0.922 57.071 56.100 0.081 0.000 0.955 100 R CB 0.230 30.560 30.300 0.051 0.000 0.851 100 R HN 0.123 nan 8.270 nan 0.000 0.432 101 R N 0.045 120.599 120.500 0.089 0.000 2.323 101 R HA 0.021 4.361 4.340 0.000 0.000 0.198 101 R C 1.492 177.863 176.300 0.120 0.000 0.988 101 R CA 0.784 56.950 56.100 0.109 0.000 1.041 101 R CB 0.252 30.629 30.300 0.127 0.000 0.926 101 R HN 0.307 nan 8.270 nan 0.000 0.476 102 S N -2.391 113.380 115.700 0.118 0.000 2.540 102 S HA 0.245 4.715 4.470 0.000 0.000 0.222 102 S C 1.244 175.900 174.600 0.093 0.000 1.008 102 S CA 0.226 58.509 58.200 0.138 0.000 0.939 102 S CB 1.079 64.428 63.200 0.248 0.000 0.865 102 S HN 0.314 nan 8.310 nan 0.000 0.499 103 G N 1.200 110.043 108.800 0.073 0.000 2.141 103 G HA2 -0.182 3.778 3.960 0.000 0.000 0.231 103 G HA3 -0.182 3.778 3.960 0.000 0.000 0.231 103 G C -0.132 174.783 174.900 0.025 0.000 0.984 103 G CA 0.133 45.261 45.100 0.046 0.000 0.660 103 G HN 0.471 nan 8.290 nan 0.000 0.525 104 L N 0.574 121.817 121.223 0.033 0.000 2.376 104 L HA 0.595 4.935 4.340 0.000 0.000 0.267 104 L C -1.670 175.228 176.870 0.046 0.000 1.035 104 L CA -2.541 52.309 54.840 0.017 0.000 0.800 104 L CB 0.894 42.941 42.059 -0.021 0.000 1.290 104 L HN -0.148 nan 8.230 nan 0.000 0.462 105 P HA 0.168 nan 4.420 nan 0.000 0.272 105 P C -1.117 176.150 177.300 -0.056 0.000 1.223 105 P CA -0.250 62.836 63.100 -0.024 0.000 0.784 105 P CB 0.465 32.135 31.700 -0.050 0.000 0.923 106 R N 3.438 123.901 120.500 -0.061 0.000 2.308 106 R HA 0.209 4.549 4.340 0.000 0.000 0.305 106 R C -1.497 174.708 176.300 -0.159 0.000 1.053 106 R CA -1.410 54.629 56.100 -0.102 0.000 0.957 106 R CB 0.006 30.274 30.300 -0.052 0.000 1.022 106 R HN 0.346 nan 8.270 nan 0.000 0.461 107 P HA -0.113 nan 4.420 nan 0.000 0.219 107 P C 0.636 177.859 177.300 -0.129 0.000 1.146 107 P CA 1.262 64.230 63.100 -0.221 0.000 0.808 107 P CB 0.359 31.878 31.700 -0.302 0.000 0.779 108 S N -0.777 114.860 115.700 -0.106 0.000 2.453 108 S HA -0.090 4.380 4.470 0.000 0.000 0.231 108 S C 1.117 175.685 174.600 -0.054 0.000 1.005 108 S CA 0.968 59.127 58.200 -0.069 0.000 0.949 108 S CB -0.780 62.386 63.200 -0.056 0.000 0.774 108 S HN 0.214 nan 8.310 nan 0.000 0.510 109 D N 1.978 122.343 120.400 -0.057 0.000 2.338 109 D HA 0.053 4.693 4.640 0.000 0.000 0.239 109 D C 0.317 176.593 176.300 -0.040 0.000 1.095 109 D CA 0.154 54.129 54.000 -0.042 0.000 0.888 109 D CB -0.042 40.734 40.800 -0.039 0.000 0.899 109 D HN 0.396 nan 8.370 nan 0.000 0.525 110 S N -0.440 115.233 115.700 -0.046 0.000 2.472 110 S HA 0.225 4.695 4.470 0.000 0.000 0.303 110 S C 0.845 175.429 174.600 -0.026 0.000 1.099 110 S CA -0.931 57.248 58.200 -0.036 0.000 1.077 110 S CB 2.356 65.531 63.200 -0.042 0.000 1.031 110 S HN -0.103 nan 8.310 nan 0.000 0.487 111 N N 2.929 121.619 118.700 -0.017 0.000 2.149 111 N HA -0.155 4.585 4.740 0.000 0.000 0.188 111 N C 1.768 177.273 175.510 -0.009 0.000 1.019 111 N CA 1.889 54.932 53.050 -0.012 0.000 0.857 111 N CB -0.499 37.983 38.487 -0.008 0.000 0.997 111 N HN 0.802 nan 8.380 nan 0.000 0.426 112 A N -0.154 122.662 122.820 -0.006 0.000 1.902 112 A HA -0.055 4.265 4.320 0.000 0.000 0.217 112 A C 2.397 179.979 177.584 -0.004 0.000 1.181 112 A CA 1.673 53.711 52.037 0.001 0.000 0.623 112 A CB -0.818 18.188 19.000 0.010 0.000 0.818 112 A HN 0.203 nan 8.150 nan 0.000 0.443 113 V N -0.697 119.208 119.914 -0.016 0.000 2.407 113 V HA -0.142 3.978 4.120 0.000 0.000 0.245 113 V C 2.751 178.830 176.094 -0.025 0.000 1.041 113 V CA 2.063 64.348 62.300 -0.026 0.000 1.040 113 V CB -0.543 31.250 31.823 -0.049 0.000 0.671 113 V HN 0.534 nan 8.190 nan 0.000 0.455 114 S N -0.026 115.660 115.700 -0.024 0.000 2.368 114 S HA -0.109 4.361 4.470 0.000 0.000 0.225 114 S C 1.871 176.461 174.600 -0.016 0.000 1.030 114 S CA 1.476 59.663 58.200 -0.021 0.000 0.999 114 S CB -0.279 62.909 63.200 -0.020 0.000 0.844 114 S HN 0.407 nan 8.310 nan 0.000 0.459 115 L N 0.465 121.681 121.223 -0.012 0.000 1.948 115 L HA -0.083 4.257 4.340 0.000 0.000 0.212 115 L C 2.474 179.339 176.870 -0.008 0.000 1.074 115 L CA 1.233 56.069 54.840 -0.008 0.000 0.753 115 L CB -0.888 41.169 42.059 -0.003 0.000 0.888 115 L HN 0.202 nan 8.230 nan 0.000 0.432 116 V N -0.225 119.685 119.914 -0.006 0.000 2.380 116 V HA -0.375 3.745 4.120 0.000 0.000 0.251 116 V C 2.560 178.645 176.094 -0.016 0.000 1.063 116 V CA 2.151 64.447 62.300 -0.007 0.000 1.055 116 V CB -0.147 31.676 31.823 -0.000 0.000 0.657 116 V HN 0.400 nan 8.190 nan 0.000 0.455 117 M N -0.296 119.293 119.600 -0.019 0.000 2.086 117 M HA -0.141 4.339 4.480 0.000 0.000 0.261 117 M C 2.155 178.442 176.300 -0.022 0.000 1.067 117 M CA 1.961 57.246 55.300 -0.024 0.000 1.116 117 M CB -0.822 31.763 32.600 -0.025 0.000 1.348 117 M HN 0.214 nan 8.290 nan 0.000 0.407 118 R N -0.654 119.835 120.500 -0.018 0.000 2.097 118 R HA -0.245 4.095 4.340 0.000 0.000 0.236 118 R C 2.364 178.655 176.300 -0.015 0.000 1.135 118 R CA 2.370 58.461 56.100 -0.015 0.000 0.934 118 R CB -0.405 29.888 30.300 -0.013 0.000 0.846 118 R HN 0.474 nan 8.270 nan 0.000 0.431 119 R N 0.659 121.151 120.500 -0.013 0.000 2.097 119 R HA -0.174 4.166 4.340 0.000 0.000 0.236 119 R C 2.191 178.481 176.300 -0.017 0.000 1.135 119 R CA 2.253 58.345 56.100 -0.013 0.000 0.934 119 R CB -0.747 29.547 30.300 -0.009 0.000 0.846 119 R HN 0.266 nan 8.270 nan 0.000 0.431 120 I N 1.207 121.764 120.570 -0.022 0.000 2.185 120 I HA -0.361 3.809 4.170 0.000 0.000 0.246 120 I C 2.960 179.059 176.117 -0.031 0.000 1.088 120 I CA 2.020 63.301 61.300 -0.031 0.000 1.347 120 I CB -0.411 37.564 38.000 -0.042 0.000 1.041 120 I HN 0.416 nan 8.210 nan 0.000 0.415 121 R N 1.717 122.201 120.500 -0.027 0.000 2.075 121 R HA -0.242 4.098 4.340 0.000 0.000 0.232 121 R C 2.254 178.541 176.300 -0.021 0.000 1.126 121 R CA 2.015 58.100 56.100 -0.025 0.000 0.963 121 R CB -0.428 29.858 30.300 -0.022 0.000 0.858 121 R HN 0.287 nan 8.270 nan 0.000 0.435 122 K N 0.771 121.161 120.400 -0.018 0.000 2.025 122 K HA -0.147 4.173 4.320 0.000 0.000 0.207 122 K C 1.838 178.429 176.600 -0.016 0.000 1.049 122 K CA 1.851 58.129 56.287 -0.015 0.000 0.933 122 K CB -0.041 32.452 32.500 -0.013 0.000 0.714 122 K HN 0.349 nan 8.250 nan 0.000 0.438 123 E N 0.372 120.562 120.200 -0.017 0.000 2.085 123 E HA -0.204 4.146 4.350 0.000 0.000 0.194 123 E C 1.905 178.493 176.600 -0.021 0.000 0.994 123 E CA 1.396 57.786 56.400 -0.018 0.000 0.801 123 E CB -0.186 29.503 29.700 -0.019 0.000 0.743 123 E HN 0.383 nan 8.360 nan 0.000 0.453 124 N N 0.301 118.986 118.700 -0.025 0.000 2.171 124 N HA -0.098 4.642 4.740 0.000 0.000 0.184 124 N C 1.866 177.363 175.510 -0.022 0.000 1.021 124 N CA 0.637 53.670 53.050 -0.028 0.000 0.854 124 N CB -0.170 38.296 38.487 -0.035 0.000 0.994 124 N HN -0.057 nan 8.380 nan 0.000 0.426 125 V N 0.869 120.771 119.914 -0.019 0.000 2.490 125 V HA -0.152 3.968 4.120 0.000 0.000 0.250 125 V C 0.795 176.881 176.094 -0.013 0.000 1.061 125 V CA 1.411 63.702 62.300 -0.015 0.000 1.064 125 V CB -0.395 31.420 31.823 -0.014 0.000 0.670 125 V HN 0.229 nan 8.190 nan 0.000 0.461 126 D N -0.325 120.067 120.400 -0.014 0.000 2.323 126 D HA 0.238 4.878 4.640 0.000 0.000 0.239 126 D C 1.232 177.525 176.300 -0.012 0.000 1.129 126 D CA 0.846 54.839 54.000 -0.012 0.000 0.865 126 D CB 0.470 41.263 40.800 -0.011 0.000 0.913 126 D HN 0.463 nan 8.370 nan 0.000 0.517 127 A N -1.184 121.628 122.820 -0.014 0.000 2.551 127 A HA 0.541 4.861 4.320 0.000 0.000 0.252 127 A C 1.359 178.934 177.584 -0.013 0.000 1.199 127 A CA 0.383 52.411 52.037 -0.015 0.000 0.972 127 A CB 0.575 19.563 19.000 -0.019 0.000 1.153 127 A HN 0.116 nan 8.150 nan 0.000 0.559 128 G N 0.170 108.963 108.800 -0.012 0.000 2.173 128 G HA2 -0.154 3.806 3.960 0.000 0.000 0.174 128 G HA3 -0.154 3.806 3.960 0.000 0.000 0.174 128 G C -0.251 174.643 174.900 -0.009 0.000 1.025 128 G CA 0.129 45.223 45.100 -0.009 0.000 0.706 128 G HN 0.592 nan 8.290 nan 0.000 0.499 129 E N 0.058 120.251 120.200 -0.012 0.000 2.406 129 E HA 0.460 4.810 4.350 0.000 0.000 0.258 129 E C 0.543 177.141 176.600 -0.004 0.000 1.043 129 E CA -0.066 56.328 56.400 -0.011 0.000 0.929 129 E CB 0.279 29.970 29.700 -0.016 0.000 0.969 129 E HN 0.249 nan 8.360 nan 0.000 0.462 130 R N 3.241 123.743 120.500 0.002 0.000 2.320 130 R HA 0.428 4.768 4.340 0.000 0.000 0.319 130 R C -1.013 175.299 176.300 0.021 0.000 0.969 130 R CA -0.358 55.748 56.100 0.009 0.000 0.857 130 R CB 1.201 31.507 30.300 0.010 0.000 1.160 130 R HN 0.583 nan 8.270 nan 0.000 0.491 131 A N 3.750 126.581 122.820 0.018 0.000 2.483 131 A HA 0.300 4.620 4.320 0.000 0.000 0.238 131 A C -0.256 177.351 177.584 0.038 0.000 1.070 131 A CA 0.132 52.188 52.037 0.032 0.000 0.770 131 A CB 0.273 19.286 19.000 0.022 0.000 1.008 131 A HN 0.513 nan 8.150 nan 0.000 0.497 132 K N 0.494 120.939 120.400 0.074 0.000 2.306 132 K HA 0.621 4.941 4.320 0.000 0.000 0.236 132 K C -0.487 176.030 176.600 -0.138 0.000 1.013 132 K CA -0.497 55.816 56.287 0.043 0.000 0.857 132 K CB 1.753 34.442 32.500 0.316 0.000 1.214 132 K HN 0.916 nan 8.250 nan 0.000 0.449 133 Q N -1.404 118.109 119.800 -0.479 0.000 2.648 133 Q HA 0.713 5.053 4.340 0.000 0.000 0.300 133 Q C -1.309 174.100 176.000 -0.985 0.000 0.954 133 Q CA -1.152 54.307 55.803 -0.572 0.000 0.757 133 Q CB 1.059 29.698 28.738 -0.165 0.000 1.482 133 Q HN 0.532 nan 8.270 nan 0.000 0.437 134 A N 0.926 123.329 122.820 -0.695 0.000 2.407 134 A HA 0.393 4.713 4.320 0.000 0.000 0.248 134 A C -0.378 177.055 177.584 -0.251 0.000 1.082 134 A CA -0.619 51.139 52.037 -0.464 0.000 0.785 134 A CB 0.172 19.055 19.000 -0.193 0.000 1.020 134 A HN 0.717 nan 8.150 nan 0.000 0.489 135 L N 2.742 123.917 121.223 -0.081 0.000 2.369 135 L HA 0.378 4.718 4.340 0.000 0.000 0.279 135 L C 0.859 177.844 176.870 0.191 0.000 1.108 135 L CA -0.410 54.451 54.840 0.035 0.000 0.852 135 L CB 0.368 42.431 42.059 0.006 0.000 1.169 135 L HN 0.875 nan 8.230 nan 0.000 0.452 136 A N 5.668 128.564 122.820 0.127 0.000 2.566 136 A HA -0.057 4.263 4.320 0.000 0.000 0.245 136 A C -0.499 177.270 177.584 0.309 0.000 1.056 136 A CA 0.129 52.254 52.037 0.147 0.000 0.757 136 A CB -0.317 18.733 19.000 0.083 0.000 0.979 136 A HN 0.655 nan 8.150 nan 0.000 0.508 137 F N 3.462 123.410 119.950 -0.004 0.000 2.291 137 F HA 0.390 4.917 4.527 0.000 0.000 0.368 137 F C 0.266 176.068 175.800 0.004 0.000 1.085 137 F CA -0.427 57.432 58.000 -0.235 0.000 1.165 137 F CB 0.380 39.082 39.000 -0.497 0.000 1.429 137 F HN 0.742 nan 8.300 nan 0.000 0.503 138 E N 3.490 123.581 120.200 -0.181 0.000 2.302 138 E HA 0.275 4.625 4.350 0.000 0.000 0.255 138 E C 0.824 177.195 176.600 -0.382 0.000 1.099 138 E CA -0.930 55.455 56.400 -0.026 0.000 0.929 138 E CB 1.044 30.776 29.700 0.052 0.000 1.203 138 E HN 0.618 nan 8.360 nan 0.000 0.459 139 R N 0.392 120.781 120.500 -0.185 0.000 2.105 139 R HA -0.162 4.178 4.340 0.000 0.000 0.239 139 R C 2.128 178.303 176.300 -0.207 0.000 1.135 139 R CA 2.371 58.295 56.100 -0.294 0.000 0.967 139 R CB -0.546 29.757 30.300 0.005 0.000 0.861 139 R HN 0.735 nan 8.270 nan 0.000 0.442 140 T N -1.038 113.444 114.554 -0.120 0.000 2.759 140 T HA -0.156 4.194 4.350 0.000 0.000 0.269 140 T C 1.284 175.916 174.700 -0.114 0.000 1.042 140 T CA 1.611 63.668 62.100 -0.071 0.000 1.140 140 T CB -0.382 68.483 68.868 -0.006 0.000 0.864 140 T HN 0.285 nan 8.240 nan 0.000 0.455 141 D N 0.349 120.614 120.400 -0.225 0.000 2.123 141 D HA 0.011 4.651 4.640 0.000 0.000 0.200 141 D C 1.711 177.742 176.300 -0.449 0.000 0.976 141 D CA 0.673 54.496 54.000 -0.295 0.000 0.831 141 D CB -0.475 39.993 40.800 -0.554 0.000 0.974 141 D HN 0.388 nan 8.370 nan 0.000 0.469 142 F N 2.202 121.659 119.950 -0.821 0.000 2.186 142 F HA -0.140 4.387 4.527 0.000 0.000 0.299 142 F C 1.762 177.415 175.800 -0.246 0.000 1.090 142 F CA 1.118 58.790 58.000 -0.546 0.000 1.307 142 F CB -0.012 38.585 39.000 -0.672 0.000 1.019 142 F HN -0.231 nan 8.300 nan 0.000 0.489 143 D N -0.237 120.003 120.400 -0.267 0.000 2.084 143 D HA -0.222 4.418 4.640 0.000 0.000 0.196 143 D C 2.221 178.402 176.300 -0.199 0.000 0.985 143 D CA 1.462 55.328 54.000 -0.224 0.000 0.826 143 D CB -0.683 40.053 40.800 -0.106 0.000 0.978 143 D HN 0.426 nan 8.370 nan 0.000 0.456 144 Q N 0.659 120.382 119.800 -0.127 0.000 2.077 144 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 144 Q C 2.018 177.980 176.000 -0.064 0.000 0.989 144 Q CA 1.757 57.523 55.803 -0.062 0.000 0.853 144 Q CB 0.043 28.785 28.738 0.008 0.000 0.907 144 Q HN 0.107 nan 8.270 nan 0.000 0.418 145 V N 0.874 120.741 119.914 -0.079 0.000 2.379 145 V HA -0.203 3.917 4.120 0.000 0.000 0.245 145 V C 2.534 178.529 176.094 -0.165 0.000 1.044 145 V CA 1.935 64.205 62.300 -0.050 0.000 1.036 145 V CB -0.864 30.973 31.823 0.023 0.000 0.664 145 V HN 0.411 nan 8.190 nan 0.000 0.453 146 R N 0.805 121.092 120.500 -0.355 0.000 2.096 146 R HA -0.245 4.095 4.340 0.000 0.000 0.240 146 R C 2.662 178.844 176.300 -0.198 0.000 1.139 146 R CA 2.202 58.059 56.100 -0.404 0.000 0.952 146 R CB -0.502 29.452 30.300 -0.577 0.000 0.854 146 R HN 0.600 nan 8.270 nan 0.000 0.436 147 S N 0.428 116.038 115.700 -0.150 0.000 2.359 147 S HA -0.170 4.300 4.470 0.000 0.000 0.222 147 S C 2.051 176.616 174.600 -0.058 0.000 1.038 147 S CA 1.293 59.441 58.200 -0.086 0.000 1.051 147 S CB -0.433 62.727 63.200 -0.066 0.000 0.944 147 S HN 0.315 nan 8.310 nan 0.000 0.433 148 L N 1.407 122.603 121.223 -0.046 0.000 2.012 148 L HA 0.067 4.407 4.340 0.000 0.000 0.210 148 L C 2.589 179.447 176.870 -0.020 0.000 1.073 148 L CA 2.189 57.015 54.840 -0.022 0.000 0.748 148 L CB -1.204 40.854 42.059 -0.002 0.000 0.891 148 L HN 0.562 nan 8.230 nan 0.000 0.431 149 M N -2.167 117.414 119.600 -0.031 0.000 2.502 149 M HA -0.003 4.477 4.480 0.000 0.000 0.243 149 M C 1.722 178.007 176.300 -0.025 0.000 1.130 149 M CA 0.186 55.473 55.300 -0.022 0.000 1.055 149 M CB -0.091 32.497 32.600 -0.020 0.000 1.457 149 M HN 0.146 nan 8.290 nan 0.000 0.488 150 E N 2.113 122.286 120.200 -0.046 0.000 2.035 150 E HA -0.206 4.144 4.350 0.000 0.000 0.204 150 E C 1.002 177.596 176.600 -0.009 0.000 1.025 150 E CA 1.481 57.859 56.400 -0.038 0.000 0.835 150 E CB 0.122 29.793 29.700 -0.049 0.000 0.764 150 E HN 0.431 nan 8.360 nan 0.000 0.457 151 N N 0.507 119.203 118.700 -0.008 0.000 2.413 151 N HA -0.020 4.720 4.740 0.000 0.000 0.207 151 N C -0.590 174.926 175.510 0.011 0.000 1.206 151 N CA 0.141 53.193 53.050 0.003 0.000 0.832 151 N CB 0.486 38.973 38.487 0.000 0.000 1.037 151 N HN -0.018 nan 8.380 nan 0.000 0.467 152 S N 0.677 116.385 115.700 0.014 0.000 2.541 152 S HA 0.126 4.596 4.470 0.000 0.000 0.283 152 S C 0.996 175.617 174.600 0.035 0.000 1.196 152 S CA -0.766 57.447 58.200 0.022 0.000 1.062 152 S CB 1.212 64.424 63.200 0.019 0.000 1.009 152 S HN 0.243 nan 8.310 nan 0.000 0.502 153 D N 3.303 123.724 120.400 0.035 0.000 2.323 153 D HA -0.054 4.586 4.640 0.000 0.000 0.209 153 D C -0.010 176.324 176.300 0.057 0.000 0.973 153 D CA 0.060 54.086 54.000 0.044 0.000 0.874 153 D CB -0.141 40.680 40.800 0.034 0.000 0.930 153 D HN 0.520 nan 8.370 nan 0.000 0.521 154 R N 1.029 121.561 120.500 0.053 0.000 2.446 154 R HA 0.061 4.401 4.340 0.000 0.000 0.325 154 R C 1.164 177.521 176.300 0.095 0.000 0.997 154 R CA -0.336 55.801 56.100 0.062 0.000 1.010 154 R CB 0.427 30.753 30.300 0.043 0.000 0.946 154 R HN 0.134 nan 8.270 nan 0.000 0.422 155 C N 3.023 122.398 119.300 0.126 0.000 2.336 155 C HA -0.290 4.170 4.460 0.000 0.000 0.272 155 C C 2.717 177.845 174.990 0.229 0.000 1.160 155 C CA 1.965 61.117 59.018 0.223 0.000 1.783 155 C CB -0.645 27.227 27.740 0.219 0.000 2.050 155 C HN 0.929 nan 8.230 nan 0.000 0.443 156 Q N -0.664 119.210 119.800 0.124 0.000 2.291 156 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 156 Q C 1.450 177.427 176.000 -0.038 0.000 0.976 156 Q CA 2.074 57.887 55.803 0.016 0.000 0.875 156 Q CB -0.218 28.518 28.738 -0.004 0.000 0.927 156 Q HN 0.683 nan 8.270 nan 0.000 0.450 157 D N -0.029 120.379 120.400 0.014 0.000 2.183 157 D HA -0.077 4.563 4.640 0.000 0.000 0.205 157 D C 1.817 178.122 176.300 0.008 0.000 0.962 157 D CA 1.121 55.120 54.000 -0.002 0.000 0.849 157 D CB -0.043 40.767 40.800 0.017 0.000 0.978 157 D HN 0.561 nan 8.370 nan 0.000 0.488 158 I N -0.823 119.790 120.570 0.072 0.000 2.252 158 I HA -0.102 4.068 4.170 0.000 0.000 0.245 158 I C 2.312 178.469 176.117 0.068 0.000 1.102 158 I CA 1.080 62.457 61.300 0.128 0.000 1.385 158 I CB -0.251 37.894 38.000 0.242 0.000 1.064 158 I HN -0.192 nan 8.210 nan 0.000 0.414 159 R N 1.281 121.715 120.500 -0.109 0.000 2.083 159 R HA -0.190 4.150 4.340 0.000 0.000 0.237 159 R C 1.859 177.872 176.300 -0.478 0.000 1.137 159 R CA 2.212 57.874 56.100 -0.730 0.000 0.951 159 R CB -0.475 28.937 30.300 -1.479 0.000 0.851 159 R HN 0.436 nan 8.270 nan 0.000 0.434 160 N N 0.756 119.260 118.700 -0.327 0.000 2.381 160 N HA -0.114 4.626 4.740 0.000 0.000 0.182 160 N C 1.638 177.083 175.510 -0.109 0.000 1.025 160 N CA 0.661 53.551 53.050 -0.267 0.000 0.888 160 N CB -0.120 38.236 38.487 -0.219 0.000 0.965 160 N HN 0.232 nan 8.380 nan 0.000 0.438 161 L N 0.647 121.848 121.223 -0.037 0.000 1.988 161 L HA -0.042 4.298 4.340 0.000 0.000 0.207 161 L C 2.291 179.252 176.870 0.153 0.000 1.071 161 L CA 1.287 56.166 54.840 0.065 0.000 0.744 161 L CB -1.263 40.831 42.059 0.058 0.000 0.893 161 L HN 0.108 nan 8.230 nan 0.000 0.433 162 A N 0.257 123.168 122.820 0.151 0.000 1.870 162 A HA -0.348 3.972 4.320 0.000 0.000 0.219 162 A C 2.179 179.901 177.584 0.230 0.000 1.224 162 A CA 2.290 54.476 52.037 0.249 0.000 0.650 162 A CB -1.277 17.940 19.000 0.362 0.000 0.836 162 A HN 0.378 nan 8.150 nan 0.000 0.454 163 F N 0.472 120.358 119.950 -0.105 0.000 2.024 163 F HA -0.264 4.263 4.527 0.000 0.000 0.296 163 F C 2.033 177.698 175.800 -0.224 0.000 1.137 163 F CA 2.334 60.121 58.000 -0.355 0.000 1.200 163 F CB -0.679 37.860 39.000 -0.769 0.000 0.954 163 F HN 0.169 nan 8.300 nan 0.000 0.497 164 L N -0.229 120.862 121.223 -0.220 0.000 2.450 164 L HA -0.197 4.143 4.340 0.000 0.000 0.225 164 L C 2.521 179.239 176.870 -0.253 0.000 1.145 164 L CA 0.962 55.591 54.840 -0.353 0.000 0.801 164 L CB -1.420 40.550 42.059 -0.148 0.000 0.924 164 L HN 0.452 nan 8.230 nan 0.000 0.447 165 G N -0.043 108.704 108.800 -0.089 0.000 2.408 165 G HA2 -0.095 3.865 3.960 0.000 0.000 0.213 165 G HA3 -0.095 3.865 3.960 0.000 0.000 0.213 165 G C 1.522 176.344 174.900 -0.130 0.000 1.177 165 G CA 0.075 45.092 45.100 -0.139 0.000 0.802 165 G HN 0.242 nan 8.290 nan 0.000 0.533 166 I N 1.399 121.920 120.570 -0.081 0.000 2.614 166 I HA -0.100 4.070 4.170 0.000 0.000 0.258 166 I C 2.998 179.009 176.117 -0.176 0.000 1.189 166 I CA 0.781 62.039 61.300 -0.069 0.000 1.462 166 I CB 0.056 38.092 38.000 0.061 0.000 1.092 166 I HN 0.272 nan 8.210 nan 0.000 0.442 167 A N -0.391 122.239 122.820 -0.317 0.000 1.943 167 A HA -0.168 4.152 4.320 0.000 0.000 0.213 167 A C 2.122 179.621 177.584 -0.142 0.000 1.181 167 A CA 0.672 52.533 52.037 -0.293 0.000 0.653 167 A CB -0.481 18.250 19.000 -0.449 0.000 0.833 167 A HN 0.441 nan 8.150 nan 0.000 0.451 168 Y N 0.534 120.682 120.300 -0.254 0.000 2.201 168 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 168 Y C 2.132 177.932 175.900 -0.168 0.000 1.119 168 Y CA 1.718 59.716 58.100 -0.171 0.000 1.127 168 Y CB -0.468 37.858 38.460 -0.222 0.000 1.019 168 Y HN 0.405 nan 8.280 nan 0.000 0.514 169 N N -1.151 117.493 118.700 -0.092 0.000 2.223 169 N HA -0.191 4.549 4.740 0.000 0.000 0.185 169 N C 1.408 176.836 175.510 -0.137 0.000 1.016 169 N CA 1.708 54.691 53.050 -0.112 0.000 0.863 169 N CB -0.087 38.376 38.487 -0.039 0.000 0.983 169 N HN 0.516 nan 8.380 nan 0.000 0.429 170 T N -2.310 112.165 114.554 -0.131 0.000 3.010 170 T HA 0.166 4.517 4.350 0.000 0.000 0.257 170 T C 0.803 175.421 174.700 -0.137 0.000 1.020 170 T CA -0.151 61.880 62.100 -0.114 0.000 0.938 170 T CB 0.041 68.861 68.868 -0.081 0.000 1.049 170 T HN 0.133 nan 8.240 nan 0.000 0.522 171 L N 0.165 121.291 121.223 -0.163 0.000 3.970 171 L HA -0.149 4.191 4.340 0.000 0.000 0.425 171 L C 0.373 177.128 176.870 -0.193 0.000 1.162 171 L CA 0.355 55.095 54.840 -0.168 0.000 0.968 171 L CB -2.129 39.849 42.059 -0.134 0.000 1.896 171 L HN 0.460 nan 8.230 nan 0.000 1.006 172 L N 0.029 121.156 121.223 -0.159 0.000 2.436 172 L HA 0.279 4.619 4.340 0.000 0.000 0.265 172 L C 1.273 178.066 176.870 -0.128 0.000 1.168 172 L CA -0.221 54.537 54.840 -0.137 0.000 0.815 172 L CB 0.410 42.415 42.059 -0.089 0.000 1.109 172 L HN 0.118 nan 8.230 nan 0.000 0.462 173 R N 2.177 122.617 120.500 -0.099 0.000 2.637 173 R HA 0.155 4.495 4.340 0.000 0.000 0.269 173 R C 1.076 177.394 176.300 0.031 0.000 1.089 173 R CA -0.423 55.654 56.100 -0.038 0.000 1.177 173 R CB 0.363 30.648 30.300 -0.024 0.000 1.091 173 R HN 0.648 nan 8.270 nan 0.000 0.540 174 L N 1.312 122.593 121.223 0.096 0.000 1.944 174 L HA -0.294 4.046 4.340 0.000 0.000 0.218 174 L C 2.576 179.516 176.870 0.116 0.000 1.075 174 L CA 2.062 56.991 54.840 0.149 0.000 0.767 174 L CB -0.862 41.294 42.059 0.162 0.000 0.890 174 L HN 0.816 nan 8.230 nan 0.000 0.434 175 A N -0.025 122.844 122.820 0.081 0.000 1.954 175 A HA -0.310 4.010 4.320 0.000 0.000 0.222 175 A C 2.022 179.632 177.584 0.044 0.000 1.199 175 A CA 2.412 54.481 52.037 0.055 0.000 0.657 175 A CB -0.783 18.246 19.000 0.049 0.000 0.823 175 A HN 0.595 nan 8.150 nan 0.000 0.463 176 E N -1.009 119.212 120.200 0.036 0.000 2.478 176 E HA 0.032 4.382 4.350 0.000 0.000 0.198 176 E C 1.451 178.082 176.600 0.052 0.000 1.046 176 E CA 0.596 57.009 56.400 0.022 0.000 0.870 176 E CB -0.084 29.608 29.700 -0.014 0.000 0.818 176 E HN 0.755 nan 8.360 nan 0.000 0.527 177 I N -0.238 120.396 120.570 0.106 0.000 3.526 177 I HA 0.038 4.208 4.170 0.000 0.000 0.294 177 I C 2.186 178.455 176.117 0.254 0.000 1.229 177 I CA 0.169 61.592 61.300 0.204 0.000 1.408 177 I CB 0.098 38.264 38.000 0.277 0.000 1.127 177 I HN 0.062 nan 8.210 nan 0.000 0.439 178 A N 1.185 124.099 122.820 0.156 0.000 1.840 178 A HA -0.141 4.179 4.320 0.000 0.000 0.214 178 A C 2.309 179.823 177.584 -0.116 0.000 1.198 178 A CA 1.146 53.208 52.037 0.043 0.000 0.608 178 A CB -0.595 18.400 19.000 -0.008 0.000 0.839 178 A HN 0.189 nan 8.150 nan 0.000 0.443 179 R N -0.552 119.901 120.500 -0.077 0.000 2.261 179 R HA -0.031 4.309 4.340 0.000 0.000 0.236 179 R C 0.146 176.518 176.300 0.119 0.000 1.141 179 R CA 0.251 56.321 56.100 -0.050 0.000 1.001 179 R CB -0.541 29.771 30.300 0.020 0.000 0.866 179 R HN 0.504 nan 8.270 nan 0.000 0.468 180 I N 1.356 121.996 120.570 0.118 0.000 2.815 180 I HA -0.136 4.034 4.170 0.000 0.000 0.291 180 I C 0.942 177.252 176.117 0.322 0.000 1.209 180 I CA 0.883 62.281 61.300 0.162 0.000 1.431 180 I CB 0.421 38.483 38.000 0.103 0.000 1.351 180 I HN 0.159 nan 8.210 nan 0.000 0.585 181 R N 3.387 124.010 120.500 0.204 0.000 3.006 181 R HA 0.534 4.874 4.340 0.000 0.000 0.235 181 R C -0.598 175.733 176.300 0.051 0.000 1.362 181 R CA -0.668 55.510 56.100 0.129 0.000 1.067 181 R CB 1.691 32.000 30.300 0.015 0.000 1.396 181 R HN 0.366 nan 8.270 nan 0.000 0.504 182 V N 2.111 122.029 119.914 0.007 0.000 2.802 182 V HA 0.236 4.356 4.120 0.000 0.000 0.350 182 V C -0.218 175.873 176.094 -0.006 0.000 1.233 182 V CA 0.323 62.621 62.300 -0.003 0.000 1.337 182 V CB 0.184 31.998 31.823 -0.015 0.000 1.497 182 V HN 0.545 nan 8.190 nan 0.000 0.616 183 K N 0.066 120.470 120.400 0.006 0.000 2.553 183 K HA 0.226 4.546 4.320 0.000 0.000 0.205 183 K C -0.160 176.468 176.600 0.046 0.000 1.168 183 K CA 0.301 56.596 56.287 0.013 0.000 1.043 183 K CB 0.816 33.315 32.500 -0.001 0.000 0.967 183 K HN 0.445 nan 8.250 nan 0.000 0.585 184 D N 0.220 120.650 120.400 0.050 0.000 2.469 184 D HA 0.239 4.879 4.640 0.000 0.000 0.213 184 D C 0.088 176.429 176.300 0.069 0.000 1.135 184 D CA -0.033 54.015 54.000 0.080 0.000 0.834 184 D CB 1.119 41.946 40.800 0.045 0.000 1.009 184 D HN 0.147 nan 8.370 nan 0.000 0.507 185 I N 1.620 122.215 120.570 0.041 0.000 2.359 185 I HA 0.178 4.348 4.170 0.000 0.000 0.284 185 I C 0.440 176.573 176.117 0.025 0.000 1.018 185 I CA -0.300 61.018 61.300 0.030 0.000 1.173 185 I CB 1.282 39.290 38.000 0.012 0.000 1.326 185 I HN -0.209 nan 8.210 nan 0.000 0.462 186 S N 6.371 122.089 115.700 0.029 0.000 2.481 186 S HA 0.556 5.026 4.470 0.000 0.000 0.267 186 S C 0.343 174.953 174.600 0.017 0.000 1.174 186 S CA -0.866 57.346 58.200 0.020 0.000 1.027 186 S CB 0.733 63.944 63.200 0.018 0.000 1.117 186 S HN 0.501 nan 8.310 nan 0.000 0.495 187 R N 1.605 122.114 120.500 0.014 0.000 2.734 187 R HA 0.245 4.585 4.340 0.000 0.000 0.242 187 R C -0.040 176.268 176.300 0.013 0.000 1.617 187 R CA -0.087 56.022 56.100 0.015 0.000 1.572 187 R CB -0.205 30.103 30.300 0.013 0.000 1.477 187 R HN 0.928 nan 8.270 nan 0.000 0.707 188 T N -1.795 112.767 114.554 0.014 0.000 3.681 188 T HA -0.058 4.292 4.350 0.000 0.000 0.423 188 T C 0.660 175.368 174.700 0.013 0.000 1.156 188 T CA -0.067 62.040 62.100 0.012 0.000 1.072 188 T CB 0.141 69.016 68.868 0.012 0.000 1.505 188 T HN 0.266 nan 8.240 nan 0.000 0.516 189 D N 1.335 121.742 120.400 0.012 0.000 2.475 189 D HA 0.208 4.848 4.640 0.000 0.000 0.208 189 D C 1.002 177.310 176.300 0.014 0.000 1.137 189 D CA 1.498 55.506 54.000 0.012 0.000 1.084 189 D CB -1.748 39.059 40.800 0.012 0.000 0.950 189 D HN 1.205 nan 8.370 nan 0.000 0.450 190 G N -0.809 107.999 108.800 0.014 0.000 2.828 190 G HA2 0.286 4.246 3.960 0.000 0.000 0.262 190 G HA3 0.286 4.246 3.960 0.000 0.000 0.262 190 G C 0.658 175.569 174.900 0.019 0.000 1.033 190 G CA -0.103 45.006 45.100 0.015 0.000 1.248 190 G HN 1.185 nan 8.290 nan 0.000 0.551 191 G N -0.147 108.666 108.800 0.020 0.000 2.291 191 G HA2 0.027 3.987 3.960 0.000 0.000 0.271 191 G HA3 0.027 3.987 3.960 0.000 0.000 0.271 191 G C 0.117 175.035 174.900 0.030 0.000 1.099 191 G CA 0.925 46.040 45.100 0.025 0.000 0.919 191 G HN 1.365 nan 8.290 nan 0.000 0.496 192 R N -1.381 119.136 120.500 0.028 0.000 2.629 192 R HA 0.637 4.977 4.340 0.000 0.000 0.266 192 R C 0.032 176.349 176.300 0.028 0.000 1.051 192 R CA -0.907 55.211 56.100 0.031 0.000 0.895 192 R CB 1.232 31.548 30.300 0.027 0.000 1.246 192 R HN 0.264 nan 8.270 nan 0.000 0.459 193 M N 1.474 121.093 119.600 0.032 0.000 2.792 193 M HA 0.631 5.111 4.480 0.000 0.000 0.294 193 M C -1.190 175.125 176.300 0.026 0.000 1.215 193 M CA -0.999 54.318 55.300 0.028 0.000 0.883 193 M CB 1.501 34.120 32.600 0.033 0.000 1.620 193 M HN 0.384 nan 8.290 nan 0.000 0.511 194 L N 0.639 121.878 121.223 0.026 0.000 2.505 194 L HA 0.615 4.955 4.340 0.000 0.000 0.259 194 L C -1.977 174.915 176.870 0.036 0.000 0.952 194 L CA -0.168 54.689 54.840 0.028 0.000 0.840 194 L CB 2.236 44.310 42.059 0.024 0.000 1.358 194 L HN 0.571 nan 8.230 nan 0.000 0.409 195 I N 3.283 123.878 120.570 0.041 0.000 2.447 195 I HA 0.336 4.506 4.170 0.000 0.000 0.287 195 I C -0.619 175.551 176.117 0.089 0.000 1.023 195 I CA -0.356 60.975 61.300 0.053 0.000 1.083 195 I CB 1.634 39.650 38.000 0.026 0.000 1.245 195 I HN 0.557 nan 8.210 nan 0.000 0.434 196 H N 7.309 126.382 119.070 0.004 0.000 2.646 196 H HA 0.572 5.128 4.556 0.000 0.000 0.325 196 H C -0.818 174.515 175.328 0.008 0.000 1.075 196 H CA -0.038 56.012 56.048 0.004 0.000 1.421 196 H CB 0.983 30.748 29.762 0.004 0.000 1.461 196 H HN 0.530 nan 8.280 nan 0.000 0.525 197 I N 2.212 122.566 120.570 -0.359 0.000 4.020 197 I HA 0.496 4.666 4.170 0.000 0.000 0.256 197 I C 0.038 175.964 176.117 -0.319 0.000 1.058 197 I CA -1.196 59.904 61.300 -0.332 0.000 1.397 197 I CB 1.751 39.675 38.000 -0.127 0.000 1.298 197 I HN 0.681 nan 8.210 nan 0.000 0.416 198 G N 1.867 110.574 108.800 -0.155 0.000 2.880 198 G HA2 0.250 4.210 3.960 0.000 0.000 0.303 198 G HA3 0.250 4.210 3.960 0.000 0.000 0.303 198 G C -0.467 174.395 174.900 -0.064 0.000 2.853 198 G CA -0.617 44.425 45.100 -0.095 0.000 0.748 198 G HN 0.608 nan 8.290 nan 0.000 0.349 199 R N 0.723 121.186 120.500 -0.062 0.000 2.609 199 R HA 0.220 4.560 4.340 0.000 0.000 0.326 199 R C -0.258 176.006 176.300 -0.059 0.000 1.090 199 R CA -0.022 56.036 56.100 -0.070 0.000 1.072 199 R CB -0.241 29.997 30.300 -0.103 0.000 1.330 199 R HN 0.422 nan 8.270 nan 0.000 0.572 200 T N -1.563 112.969 114.554 -0.037 0.000 2.907 200 T HA 0.594 4.944 4.350 0.000 0.000 0.290 200 T C -0.508 174.186 174.700 -0.010 0.000 1.066 200 T CA -0.916 61.170 62.100 -0.024 0.000 1.012 200 T CB 2.416 71.275 68.868 -0.016 0.000 1.184 200 T HN 0.013 nan 8.240 nan 0.000 0.522 201 K N 0.452 120.850 120.400 -0.003 0.000 3.438 201 K HA 0.319 4.639 4.320 0.000 0.000 0.171 201 K C 0.104 176.708 176.600 0.007 0.000 1.154 201 K CA 0.256 56.546 56.287 0.005 0.000 0.728 201 K CB 0.056 32.563 32.500 0.011 0.000 0.956 201 K HN 0.876 nan 8.250 nan 0.000 0.529 202 T N -0.367 114.191 114.554 0.005 0.000 3.209 202 T HA 0.144 4.494 4.350 0.000 0.000 0.295 202 T C 0.990 175.694 174.700 0.007 0.000 0.977 202 T CA 0.473 62.577 62.100 0.007 0.000 0.922 202 T CB -0.127 68.744 68.868 0.006 0.000 1.152 202 T HN 0.309 nan 8.240 nan 0.000 0.527 203 L N 0.561 121.788 121.223 0.007 0.000 3.437 203 L HA -0.197 4.143 4.340 0.000 0.000 0.069 203 L C 0.765 177.639 176.870 0.006 0.000 4.438 203 L CA 2.501 57.345 54.840 0.006 0.000 0.479 203 L CB -1.550 40.512 42.059 0.005 0.000 3.549 203 L HN 0.422 nan 8.230 nan 0.000 0.729 204 V N 2.199 122.117 119.914 0.006 0.000 2.008 204 V HA 0.614 4.734 4.120 0.000 0.000 0.262 204 V C 0.655 176.753 176.094 0.006 0.000 1.580 204 V CA 0.979 63.283 62.300 0.006 0.000 1.515 204 V CB -0.838 30.989 31.823 0.006 0.000 1.474 204 V HN 1.034 nan 8.190 nan 0.000 0.504 205 S N 3.073 118.777 115.700 0.006 0.000 3.813 205 S HA 0.540 5.010 4.470 0.000 0.000 0.309 205 S C -0.047 174.557 174.600 0.007 0.000 1.136 205 S CA -0.038 58.165 58.200 0.005 0.000 1.190 205 S CB 1.475 64.676 63.200 0.002 0.000 1.582 205 S HN 0.541 nan 8.310 nan 0.000 0.647 206 T N 0.516 115.073 114.554 0.005 0.000 2.943 206 T HA 0.798 5.148 4.350 0.000 0.000 0.284 206 T C 1.073 175.783 174.700 0.016 0.000 1.015 206 T CA -0.255 61.851 62.100 0.011 0.000 1.042 206 T CB 1.473 70.345 68.868 0.007 0.000 1.055 206 T HN 0.992 nan 8.240 nan 0.000 0.500 207 A N 0.762 123.601 122.820 0.030 0.000 1.997 207 A HA 0.696 5.016 4.320 0.000 0.000 0.212 207 A C 1.194 178.814 177.584 0.060 0.000 1.178 207 A CA 0.879 52.942 52.037 0.044 0.000 0.698 207 A CB -0.421 18.612 19.000 0.055 0.000 0.842 207 A HN 1.327 nan 8.150 nan 0.000 0.458 208 G N -2.705 106.139 108.800 0.074 0.000 2.325 208 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 208 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 208 G C -1.312 173.649 174.900 0.102 0.000 1.274 208 G CA 0.257 45.402 45.100 0.076 0.000 0.857 208 G HN 1.045 nan 8.290 nan 0.000 0.499 209 V N -1.263 118.728 119.914 0.129 0.000 3.121 209 V HA 0.880 5.000 4.120 0.000 0.000 0.308 209 V C -1.682 174.513 176.094 0.167 0.000 1.492 209 V CA -0.574 61.795 62.300 0.114 0.000 1.034 209 V CB 2.178 34.022 31.823 0.035 0.000 1.066 209 V HN 1.035 nan 8.190 nan 0.000 0.472 210 E N 1.508 121.761 120.200 0.089 0.000 2.343 210 E HA 0.404 4.754 4.350 0.000 0.000 0.260 210 E C -1.379 175.242 176.600 0.036 0.000 0.908 210 E CA -0.539 55.909 56.400 0.079 0.000 0.814 210 E CB 1.339 31.078 29.700 0.065 0.000 1.302 210 E HN 0.438 nan 8.360 nan 0.000 0.408 211 K N 1.679 122.093 120.400 0.024 0.000 2.143 211 K HA 0.663 4.983 4.320 0.000 0.000 0.272 211 K C -0.473 176.134 176.600 0.011 0.000 1.001 211 K CA -0.435 55.855 56.287 0.005 0.000 0.915 211 K CB 1.795 34.287 32.500 -0.013 0.000 1.047 211 K HN 0.500 nan 8.250 nan 0.000 0.458 212 A N 3.164 125.988 122.820 0.006 0.000 2.261 212 A HA 0.811 5.131 4.320 0.000 0.000 0.323 212 A C -0.727 176.865 177.584 0.013 0.000 1.107 212 A CA -0.720 51.324 52.037 0.012 0.000 0.883 212 A CB 0.756 19.763 19.000 0.012 0.000 1.251 212 A HN 0.615 nan 8.150 nan 0.000 0.502 213 L N 0.304 121.540 121.223 0.023 0.000 2.422 213 L HA 0.517 4.857 4.340 0.000 0.000 0.264 213 L C 0.523 177.418 176.870 0.041 0.000 0.984 213 L CA -0.627 54.233 54.840 0.032 0.000 0.819 213 L CB 2.040 44.124 42.059 0.042 0.000 1.330 213 L HN 0.850 nan 8.230 nan 0.000 0.410 214 S N 1.098 116.830 115.700 0.052 0.000 2.598 214 S HA 0.225 4.695 4.470 0.000 0.000 0.267 214 S C 0.707 175.349 174.600 0.070 0.000 1.189 214 S CA -0.180 58.056 58.200 0.060 0.000 1.010 214 S CB 0.630 63.873 63.200 0.072 0.000 1.084 214 S HN 0.582 nan 8.310 nan 0.000 0.541 215 L N 1.370 122.635 121.223 0.071 0.000 2.313 215 L HA 0.295 4.635 4.340 0.000 0.000 0.214 215 L C 1.884 178.811 176.870 0.096 0.000 1.119 215 L CA 2.013 56.896 54.840 0.072 0.000 0.809 215 L CB -1.670 40.425 42.059 0.060 0.000 0.933 215 L HN 0.844 nan 8.230 nan 0.000 0.449 216 G N -0.000 108.872 108.800 0.121 0.000 2.798 216 G HA2 -0.119 3.841 3.960 0.000 0.000 0.202 216 G HA3 -0.119 3.841 3.960 0.000 0.000 0.202 216 G C 1.376 176.389 174.900 0.187 0.000 1.432 216 G CA 1.945 47.155 45.100 0.183 0.000 0.861 216 G HN 0.405 nan 8.290 nan 0.000 0.598 217 V N -1.083 118.939 119.914 0.180 0.000 2.293 217 V HA -0.227 3.893 4.120 0.000 0.000 0.216 217 V C 2.259 178.430 176.094 0.129 0.000 0.956 217 V CA 3.527 65.920 62.300 0.154 0.000 1.011 217 V CB -1.670 30.209 31.823 0.093 0.000 0.661 217 V HN 0.590 nan 8.190 nan 0.000 0.489 218 T N -0.454 114.158 114.554 0.096 0.000 2.418 218 T HA -0.523 3.827 4.350 0.000 0.000 0.207 218 T C 1.788 176.545 174.700 0.094 0.000 1.485 218 T CA 3.634 65.783 62.100 0.083 0.000 1.014 218 T CB -0.749 68.156 68.868 0.063 0.000 0.785 218 T HN 0.819 nan 8.240 nan 0.000 0.470 219 K N 0.167 120.623 120.400 0.094 0.000 1.977 219 K HA -0.089 4.231 4.320 0.000 0.000 0.218 219 K C 2.357 179.027 176.600 0.117 0.000 1.051 219 K CA 2.173 58.515 56.287 0.092 0.000 0.953 219 K CB -0.570 31.980 32.500 0.084 0.000 0.727 219 K HN 0.470 nan 8.250 nan 0.000 0.445 220 L N 0.584 121.889 121.223 0.137 0.000 2.054 220 L HA -0.326 4.014 4.340 0.000 0.000 0.220 220 L C 2.304 179.296 176.870 0.203 0.000 1.081 220 L CA 1.712 56.651 54.840 0.165 0.000 0.780 220 L CB -0.930 41.245 42.059 0.192 0.000 0.893 220 L HN 0.140 nan 8.230 nan 0.000 0.438 221 V N -0.915 119.117 119.914 0.197 0.000 2.568 221 V HA -0.249 3.871 4.120 0.000 0.000 0.253 221 V C 2.343 178.557 176.094 0.200 0.000 1.072 221 V CA 1.753 64.188 62.300 0.225 0.000 1.084 221 V CB -0.753 31.164 31.823 0.157 0.000 0.676 221 V HN 0.476 nan 8.190 nan 0.000 0.469 222 E N 0.439 120.723 120.200 0.139 0.000 2.012 222 E HA -0.261 4.089 4.350 0.000 0.000 0.197 222 E C 2.448 179.112 176.600 0.107 0.000 1.007 222 E CA 1.518 57.975 56.400 0.096 0.000 0.816 222 E CB -0.252 29.492 29.700 0.073 0.000 0.762 222 E HN 0.461 nan 8.360 nan 0.000 0.451 223 R N 0.479 121.058 120.500 0.132 0.000 2.133 223 R HA -0.202 4.138 4.340 0.000 0.000 0.245 223 R C 2.222 178.634 176.300 0.186 0.000 1.137 223 R CA 1.961 58.144 56.100 0.139 0.000 0.947 223 R CB -0.471 29.921 30.300 0.153 0.000 0.865 223 R HN 0.471 nan 8.270 nan 0.000 0.437 224 W N 0.725 122.069 121.300 0.074 0.000 2.389 224 W HA -0.213 4.447 4.660 0.000 0.000 0.267 224 W C 1.284 177.835 176.519 0.053 0.000 1.219 224 W CA 0.968 58.365 57.345 0.087 0.000 1.189 224 W CB -0.027 29.523 29.460 0.149 0.000 1.129 224 W HN 0.220 nan 8.180 nan 0.000 0.581 225 I N 0.038 120.580 120.570 -0.046 0.000 2.400 225 I HA -0.267 3.903 4.170 0.000 0.000 0.248 225 I C 2.801 178.820 176.117 -0.163 0.000 1.109 225 I CA 1.426 62.633 61.300 -0.154 0.000 1.425 225 I CB -0.533 37.439 38.000 -0.047 0.000 1.094 225 I HN -0.133 nan 8.210 nan 0.000 0.425 226 S N 0.588 116.240 115.700 -0.080 0.000 2.336 226 S HA -0.143 4.327 4.470 0.000 0.000 0.214 226 S C 2.136 176.671 174.600 -0.108 0.000 1.032 226 S CA 1.702 59.861 58.200 -0.068 0.000 1.001 226 S CB -0.626 62.564 63.200 -0.017 0.000 0.953 226 S HN 0.172 nan 8.310 nan 0.000 0.430 227 V N 2.678 122.547 119.914 -0.075 0.000 2.282 227 V HA -0.151 3.970 4.120 0.000 0.000 0.249 227 V C 2.948 178.902 176.094 -0.233 0.000 1.057 227 V CA 2.290 64.545 62.300 -0.075 0.000 1.032 227 V CB -1.342 30.517 31.823 0.060 0.000 0.645 227 V HN 0.838 nan 8.190 nan 0.000 0.447 228 S N -0.043 115.313 115.700 -0.573 0.000 2.562 228 S HA 0.155 4.625 4.470 0.000 0.000 0.221 228 S C 1.777 176.067 174.600 -0.516 0.000 0.975 228 S CA 0.945 58.593 58.200 -0.921 0.000 0.918 228 S CB 0.081 61.788 63.200 -2.488 0.000 0.772 228 S HN 1.260 nan 8.310 nan 0.000 0.531 229 G N 0.677 109.266 108.800 -0.352 0.000 2.186 229 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 229 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 229 G C 0.889 175.664 174.900 -0.209 0.000 0.982 229 G CA 0.525 45.496 45.100 -0.216 0.000 0.670 229 G HN 0.651 nan 8.290 nan 0.000 0.533 230 V N 0.933 120.664 119.914 -0.305 0.000 2.233 230 V HA -0.231 3.889 4.120 0.000 0.000 0.256 230 V C 2.768 178.789 176.094 -0.121 0.000 1.069 230 V CA 3.111 65.283 62.300 -0.214 0.000 1.054 230 V CB -0.686 30.982 31.823 -0.259 0.000 0.664 230 V HN 1.553 nan 8.190 nan 0.000 0.453 231 A N -0.181 122.570 122.820 -0.114 0.000 3.065 231 A HA 0.029 4.349 4.320 0.000 0.000 0.262 231 A C 0.904 178.450 177.584 -0.062 0.000 1.901 231 A CA 0.759 52.752 52.037 -0.075 0.000 1.475 231 A CB -0.681 18.281 19.000 -0.064 0.000 0.984 231 A HN 0.662 nan 8.150 nan 0.000 0.618 232 D N -0.580 119.785 120.400 -0.059 0.000 2.482 232 D HA 0.034 4.674 4.640 0.000 0.000 0.251 232 D C 0.032 176.307 176.300 -0.041 0.000 1.073 232 D CA 0.462 54.433 54.000 -0.048 0.000 0.892 232 D CB 0.356 41.127 40.800 -0.048 0.000 1.202 232 D HN 0.512 nan 8.370 nan 0.000 0.496 233 D N 0.824 121.197 120.400 -0.045 0.000 2.943 233 D HA 0.172 4.812 4.640 0.000 0.000 0.347 233 D C -2.544 173.723 176.300 -0.055 0.000 1.305 233 D CA -2.247 51.726 54.000 -0.045 0.000 0.870 233 D CB 0.607 41.380 40.800 -0.045 0.000 1.081 233 D HN -0.245 nan 8.370 nan 0.000 0.492 234 P HA -0.005 nan 4.420 nan 0.000 0.180 234 P C -0.244 177.020 177.300 -0.060 0.000 1.169 234 P CA 0.585 63.656 63.100 -0.049 0.000 1.228 234 P CB -0.219 31.459 31.700 -0.036 0.000 1.668 235 N N 0.394 119.040 118.700 -0.090 0.000 1.926 235 N HA 0.015 4.755 4.740 0.000 0.000 0.221 235 N C -0.399 174.983 175.510 -0.212 0.000 1.410 235 N CA -0.185 52.789 53.050 -0.128 0.000 0.711 235 N CB 0.152 38.572 38.487 -0.112 0.000 1.126 235 N HN 0.134 nan 8.380 nan 0.000 0.546 236 N N 0.965 119.579 118.700 -0.145 0.000 2.422 236 N HA 0.151 4.891 4.740 0.000 0.000 0.264 236 N C -0.755 174.722 175.510 -0.056 0.000 1.063 236 N CA 0.017 52.993 53.050 -0.124 0.000 0.959 236 N CB 0.212 38.667 38.487 -0.054 0.000 1.087 236 N HN 0.013 nan 8.380 nan 0.000 0.483 237 Y N 1.977 122.296 120.300 0.031 0.000 2.717 237 Y HA -0.070 4.480 4.550 0.000 0.000 0.330 237 Y C 1.538 177.464 175.900 0.044 0.000 1.217 237 Y CA -0.051 58.076 58.100 0.045 0.000 1.506 237 Y CB 0.399 38.909 38.460 0.082 0.000 1.268 237 Y HN 0.485 nan 8.280 nan 0.000 0.561 238 L N 2.824 124.130 121.223 0.139 0.000 2.131 238 L HA -0.036 4.304 4.340 0.000 0.000 0.210 238 L C -0.107 176.806 176.870 0.071 0.000 1.092 238 L CA 1.482 56.306 54.840 -0.027 0.000 0.759 238 L CB -0.276 41.618 42.059 -0.275 0.000 0.903 238 L HN 0.351 nan 8.230 nan 0.000 0.435 239 F N -0.376 119.776 119.950 0.338 0.000 2.427 239 F HA 0.452 4.979 4.527 0.000 0.000 0.346 239 F C 0.584 176.529 175.800 0.241 0.000 1.120 239 F CA -1.430 56.738 58.000 0.279 0.000 1.033 239 F CB 0.550 39.597 39.000 0.078 0.000 1.126 239 F HN 0.054 nan 8.300 nan 0.000 0.462 240 C N 2.102 121.736 119.300 0.555 0.000 3.161 240 C HA 0.885 5.345 4.460 0.000 0.000 0.330 240 C C -0.277 174.866 174.990 0.255 0.000 1.396 240 C CA -1.411 57.824 59.018 0.362 0.000 1.536 240 C CB 1.967 29.925 27.740 0.363 0.000 1.978 240 C HN 0.926 nan 8.230 nan 0.000 0.454 241 R N 0.486 121.091 120.500 0.176 0.000 2.410 241 R HA 0.731 5.071 4.340 0.000 0.000 0.288 241 R C -1.577 174.812 176.300 0.148 0.000 1.051 241 R CA -0.318 55.846 56.100 0.106 0.000 1.021 241 R CB 0.765 31.101 30.300 0.060 0.000 1.032 241 R HN 0.590 nan 8.270 nan 0.000 0.481 242 V N 4.147 124.125 119.914 0.107 0.000 2.349 242 V HA 0.311 4.431 4.120 0.000 0.000 0.284 242 V C 0.364 176.497 176.094 0.066 0.000 1.014 242 V CA -0.849 61.527 62.300 0.126 0.000 0.826 242 V CB 1.084 33.009 31.823 0.170 0.000 1.009 242 V HN 0.767 nan 8.190 nan 0.000 0.431 243 R N 2.625 123.163 120.500 0.063 0.000 2.840 243 R HA 0.151 4.491 4.340 0.000 0.000 0.282 243 R C 1.735 178.056 176.300 0.035 0.000 1.133 243 R CA -0.032 56.093 56.100 0.041 0.000 1.208 243 R CB 0.446 30.769 30.300 0.039 0.000 1.160 243 R HN 0.770 nan 8.270 nan 0.000 0.576 244 K N 0.332 120.747 120.400 0.026 0.000 2.280 244 K HA -0.187 4.133 4.320 0.000 0.000 0.202 244 K C 0.877 177.492 176.600 0.025 0.000 1.047 244 K CA 2.154 58.454 56.287 0.022 0.000 0.942 244 K CB -0.373 32.137 32.500 0.017 0.000 0.739 244 K HN 0.670 nan 8.250 nan 0.000 0.457 245 N N 0.063 118.780 118.700 0.028 0.000 2.463 245 N HA 0.015 4.755 4.740 0.000 0.000 0.181 245 N C 0.914 176.445 175.510 0.036 0.000 1.078 245 N CA 0.240 53.307 53.050 0.028 0.000 0.902 245 N CB 0.212 38.714 38.487 0.025 0.000 0.970 245 N HN 0.303 nan 8.380 nan 0.000 0.451 246 G N 0.172 109.000 108.800 0.047 0.000 2.137 246 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 246 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 246 G C -0.256 174.688 174.900 0.074 0.000 1.002 246 G CA 0.107 45.246 45.100 0.065 0.000 0.702 246 G HN 0.219 nan 8.290 nan 0.000 0.515 247 V N 0.455 120.407 119.914 0.063 0.000 2.539 247 V HA 0.801 4.921 4.120 0.000 0.000 0.292 247 V C 0.745 176.885 176.094 0.078 0.000 1.045 247 V CA -0.130 62.203 62.300 0.054 0.000 0.945 247 V CB 1.712 33.555 31.823 0.034 0.000 0.993 247 V HN 1.126 nan 8.190 nan 0.000 0.464 248 A N 3.552 126.412 122.820 0.068 0.000 2.305 248 A HA 0.849 5.169 4.320 0.000 0.000 0.322 248 A C 0.073 177.694 177.584 0.062 0.000 1.187 248 A CA -0.353 51.746 52.037 0.103 0.000 0.825 248 A CB 1.141 20.191 19.000 0.084 0.000 1.164 248 A HN 1.290 nan 8.150 nan 0.000 0.498 249 A N 4.525 127.404 122.820 0.098 0.000 2.394 249 A HA 0.683 5.003 4.320 0.000 0.000 0.333 249 A C -2.553 175.089 177.584 0.096 0.000 1.397 249 A CA -1.453 50.630 52.037 0.076 0.000 0.884 249 A CB -0.190 18.852 19.000 0.070 0.000 1.147 249 A HN 0.591 nan 8.150 nan 0.000 0.505 250 P HA 0.293 nan 4.420 nan 0.000 0.270 250 P C -0.056 177.300 177.300 0.094 0.000 1.227 250 P CA 0.163 63.310 63.100 0.080 0.000 0.788 250 P CB 0.726 32.439 31.700 0.021 0.000 0.926 251 S N -0.720 115.053 115.700 0.121 0.000 2.590 251 S HA 0.487 4.957 4.470 0.000 0.000 0.286 251 S C -0.143 174.496 174.600 0.064 0.000 1.147 251 S CA -0.153 58.123 58.200 0.127 0.000 0.963 251 S CB 0.369 63.690 63.200 0.202 0.000 1.124 251 S HN 0.384 nan 8.310 nan 0.000 0.458 252 A N 2.800 125.568 122.820 -0.087 0.000 2.345 252 A HA 0.362 4.682 4.320 0.000 0.000 0.225 252 A C 1.165 178.604 177.584 -0.241 0.000 1.243 252 A CA 0.493 52.326 52.037 -0.341 0.000 0.875 252 A CB -0.145 18.725 19.000 -0.218 0.000 0.929 252 A HN 0.672 nan 8.150 nan 0.000 0.502 253 T N -1.331 113.244 114.554 0.035 0.000 2.958 253 T HA 0.266 4.616 4.350 0.000 0.000 0.256 253 T C 0.319 175.188 174.700 0.281 0.000 0.983 253 T CA 0.350 62.532 62.100 0.136 0.000 0.924 253 T CB 0.363 69.273 68.868 0.071 0.000 1.136 253 T HN 0.179 nan 8.240 nan 0.000 0.506 254 S N 1.662 117.591 115.700 0.381 0.000 2.541 254 S HA 0.512 4.982 4.470 0.000 0.000 0.280 254 S C -1.200 173.476 174.600 0.127 0.000 1.112 254 S CA -0.965 57.373 58.200 0.231 0.000 0.925 254 S CB 1.913 65.189 63.200 0.126 0.000 1.067 254 S HN 0.395 nan 8.310 nan 0.000 0.479 255 Q N 1.462 121.190 119.800 -0.119 0.000 2.297 255 Q HA 0.633 4.973 4.340 0.000 0.000 0.268 255 Q C -0.859 175.074 176.000 -0.111 0.000 1.045 255 Q CA -0.959 54.659 55.803 -0.308 0.000 0.861 255 Q CB 1.357 29.774 28.738 -0.534 0.000 1.344 255 Q HN 0.504 nan 8.270 nan 0.000 0.452 256 L N 2.740 123.912 121.223 -0.086 0.000 2.477 256 L HA 0.074 4.414 4.340 0.000 0.000 0.272 256 L C 0.258 177.091 176.870 -0.062 0.000 1.157 256 L CA -0.164 54.642 54.840 -0.058 0.000 0.889 256 L CB 0.692 42.706 42.059 -0.074 0.000 1.158 256 L HN 0.901 nan 8.230 nan 0.000 0.473 257 S N 2.964 118.638 115.700 -0.044 0.000 2.559 257 S HA -0.049 4.421 4.470 0.000 0.000 0.282 257 S C 0.983 175.567 174.600 -0.026 0.000 1.336 257 S CA -0.521 57.664 58.200 -0.026 0.000 1.037 257 S CB 0.494 63.685 63.200 -0.016 0.000 0.853 257 S HN 0.642 nan 8.310 nan 0.000 0.523 258 N N 1.264 119.966 118.700 0.004 0.000 2.520 258 N HA -0.059 4.681 4.740 0.000 0.000 0.185 258 N C 1.732 177.249 175.510 0.011 0.000 1.068 258 N CA 0.928 53.991 53.050 0.023 0.000 0.911 258 N CB -0.584 37.931 38.487 0.047 0.000 0.961 258 N HN 0.699 nan 8.380 nan 0.000 0.446 259 S N 0.426 116.125 115.700 -0.002 0.000 2.356 259 S HA -0.025 4.445 4.470 0.000 0.000 0.223 259 S C 1.938 176.520 174.600 -0.031 0.000 1.032 259 S CA 1.199 59.393 58.200 -0.009 0.000 1.005 259 S CB -0.061 63.134 63.200 -0.008 0.000 0.867 259 S HN 0.425 nan 8.310 nan 0.000 0.449 260 A N 1.111 123.891 122.820 -0.065 0.000 1.898 260 A HA 0.068 4.388 4.320 0.000 0.000 0.216 260 A C 2.043 179.507 177.584 -0.200 0.000 1.181 260 A CA 1.371 53.335 52.037 -0.122 0.000 0.620 260 A CB -0.718 18.196 19.000 -0.143 0.000 0.819 260 A HN 0.552 nan 8.150 nan 0.000 0.442 261 L N -0.475 120.620 121.223 -0.214 0.000 2.201 261 L HA -0.001 4.339 4.340 0.000 0.000 0.212 261 L C 2.584 179.465 176.870 0.017 0.000 1.105 261 L CA 1.138 55.788 54.840 -0.316 0.000 0.775 261 L CB -0.687 41.294 42.059 -0.131 0.000 0.913 261 L HN 0.385 nan 8.230 nan 0.000 0.440 262 G N -0.353 108.498 108.800 0.085 0.000 2.511 262 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 262 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 262 G C 1.617 176.600 174.900 0.137 0.000 1.133 262 G CA 0.549 45.757 45.100 0.180 0.000 0.792 262 G HN 0.440 nan 8.290 nan 0.000 0.539 263 G N 1.575 110.387 108.800 0.020 0.000 2.433 263 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 263 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 263 G C 1.711 176.603 174.900 -0.013 0.000 1.186 263 G CA 0.830 45.926 45.100 -0.007 0.000 0.779 263 G HN 0.421 nan 8.290 nan 0.000 0.543 264 I N -0.332 120.155 120.570 -0.137 0.000 2.423 264 I HA -0.150 4.020 4.170 0.000 0.000 0.254 264 I C 2.370 178.423 176.117 -0.106 0.000 1.151 264 I CA 0.729 61.903 61.300 -0.211 0.000 1.421 264 I CB -0.230 37.473 38.000 -0.496 0.000 1.079 264 I HN 0.038 nan 8.210 nan 0.000 0.431 265 F N 0.932 120.917 119.950 0.058 0.000 2.149 265 F HA 0.003 4.530 4.527 0.000 0.000 0.294 265 F C 2.501 178.465 175.800 0.273 0.000 1.095 265 F CA 1.499 59.590 58.000 0.150 0.000 1.276 265 F CB -1.074 38.005 39.000 0.132 0.000 1.023 265 F HN -0.025 nan 8.300 nan 0.000 0.480 266 G N -0.682 108.333 108.800 0.357 0.000 2.404 266 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 266 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 266 G C 1.920 176.957 174.900 0.229 0.000 1.189 266 G CA 0.817 46.070 45.100 0.255 0.000 0.789 266 G HN 0.444 nan 8.290 nan 0.000 0.533 267 A N 0.243 123.153 122.820 0.149 0.000 1.903 267 A HA -0.144 4.176 4.320 0.000 0.000 0.219 267 A C 2.467 180.144 177.584 0.155 0.000 1.191 267 A CA 2.702 54.801 52.037 0.104 0.000 0.638 267 A CB -1.178 17.843 19.000 0.035 0.000 0.823 267 A HN 0.308 nan 8.150 nan 0.000 0.451 268 T N -1.850 112.828 114.554 0.207 0.000 2.995 268 T HA -0.086 4.264 4.350 0.000 0.000 0.269 268 T C 1.740 176.727 174.700 0.478 0.000 1.091 268 T CA 1.160 63.430 62.100 0.282 0.000 1.128 268 T CB -0.353 68.639 68.868 0.207 0.000 0.891 268 T HN 0.671 nan 8.240 nan 0.000 0.492 269 H N 0.903 120.210 119.070 0.394 0.000 2.482 269 H HA 0.135 4.691 4.556 0.000 0.000 0.286 269 H C 2.515 177.852 175.328 0.016 0.000 1.017 269 H CA 0.840 56.927 56.048 0.065 0.000 1.322 269 H CB 0.165 29.756 29.762 -0.286 0.000 1.426 269 H HN 0.272 nan 8.280 nan 0.000 0.546 270 R N 0.404 120.987 120.500 0.139 0.000 2.062 270 R HA -0.100 4.240 4.340 0.000 0.000 0.229 270 R C 2.415 178.759 176.300 0.073 0.000 1.128 270 R CA 1.108 57.262 56.100 0.090 0.000 0.960 270 R CB -0.363 29.994 30.300 0.095 0.000 0.855 270 R HN 0.259 nan 8.270 nan 0.000 0.432 271 L N 1.263 122.546 121.223 0.099 0.000 2.021 271 L HA -0.204 4.136 4.340 0.000 0.000 0.215 271 L C 2.107 179.023 176.870 0.077 0.000 1.074 271 L CA 1.862 56.752 54.840 0.083 0.000 0.760 271 L CB -0.161 41.957 42.059 0.098 0.000 0.889 271 L HN 0.302 nan 8.230 nan 0.000 0.433 272 I N -2.558 118.092 120.570 0.133 0.000 2.400 272 I HA -0.204 3.966 4.170 0.000 0.000 0.248 272 I C 1.354 177.481 176.117 0.016 0.000 1.109 272 I CA 0.824 62.196 61.300 0.121 0.000 1.425 272 I CB -0.240 37.950 38.000 0.316 0.000 1.094 272 I HN 0.174 nan 8.210 nan 0.000 0.425 273 Y N 0.990 121.117 120.300 -0.288 0.000 2.449 273 Y HA 0.470 5.021 4.550 0.000 0.000 0.254 273 Y C 1.291 177.110 175.900 -0.135 0.000 1.140 273 Y CA -0.155 57.784 58.100 -0.269 0.000 1.272 273 Y CB -0.275 37.900 38.460 -0.476 0.000 1.114 273 Y HN 0.214 nan 8.280 nan 0.000 0.525 274 G N 0.416 109.246 108.800 0.050 0.000 2.582 274 G HA2 0.081 4.041 3.960 0.000 0.000 0.222 274 G HA3 0.081 4.041 3.960 0.000 0.000 0.222 274 G C 0.243 175.173 174.900 0.050 0.000 1.311 274 G CA -0.669 44.454 45.100 0.038 0.000 0.915 274 G HN 0.541 nan 8.290 nan 0.000 0.528 275 A N -0.034 122.808 122.820 0.037 0.000 2.325 275 A HA 0.490 4.810 4.320 0.000 0.000 0.283 275 A C 1.369 178.979 177.584 0.044 0.000 1.211 275 A CA 1.863 53.921 52.037 0.035 0.000 0.850 275 A CB -0.334 18.680 19.000 0.023 0.000 1.122 275 A HN 1.292 nan 8.150 nan 0.000 0.515 276 K N -0.681 119.738 120.400 0.032 0.000 2.558 276 K HA 0.173 4.493 4.320 0.000 0.000 0.276 276 K C -0.321 176.296 176.600 0.028 0.000 1.098 276 K CA 0.808 57.111 56.287 0.026 0.000 0.881 276 K CB -0.024 32.481 32.500 0.008 0.000 1.074 276 K HN 0.775 nan 8.250 nan 0.000 0.487 277 D N -0.582 119.827 120.400 0.016 0.000 3.766 277 D HA 0.068 4.708 4.640 0.000 0.000 0.154 277 D C -0.677 175.628 176.300 0.008 0.000 1.496 277 D CA -0.438 53.573 54.000 0.019 0.000 1.389 277 D CB -0.505 40.311 40.800 0.026 0.000 1.737 277 D HN 0.342 nan 8.370 nan 0.000 0.404 278 D N 1.699 122.102 120.400 0.005 0.000 2.368 278 D HA 0.156 4.796 4.640 0.000 0.000 0.240 278 D C 0.599 176.895 176.300 -0.006 0.000 1.169 278 D CA 0.134 54.134 54.000 0.001 0.000 0.906 278 D CB 0.465 41.266 40.800 0.002 0.000 1.187 278 D HN 0.215 nan 8.370 nan 0.000 0.435 279 S N -0.058 115.637 115.700 -0.007 0.000 2.558 279 S HA -0.046 4.424 4.470 0.000 0.000 0.297 279 S C 1.455 176.044 174.600 -0.019 0.000 1.283 279 S CA 0.001 58.194 58.200 -0.012 0.000 1.044 279 S CB 0.222 63.415 63.200 -0.011 0.000 0.789 279 S HN 0.606 nan 8.310 nan 0.000 0.500 280 G N 2.890 111.676 108.800 -0.023 0.000 3.381 280 G HA2 -0.203 3.757 3.960 0.000 0.000 0.195 280 G HA3 -0.203 3.757 3.960 0.000 0.000 0.195 280 G C 1.004 175.877 174.900 -0.045 0.000 1.183 280 G CA 0.835 45.915 45.100 -0.033 0.000 1.083 280 G HN 0.866 nan 8.290 nan 0.000 0.554 281 Q N -0.686 119.090 119.800 -0.039 0.000 1.928 281 Q HA -0.222 4.118 4.340 0.000 0.000 0.223 281 Q C 0.982 176.942 176.000 -0.066 0.000 1.042 281 Q CA 1.678 57.458 55.803 -0.038 0.000 0.892 281 Q CB -0.069 28.659 28.738 -0.017 0.000 1.001 281 Q HN 0.587 nan 8.270 nan 0.000 0.419 282 R N -2.685 117.751 120.500 -0.108 0.000 6.854 282 R HA -0.107 4.233 4.340 0.000 0.000 0.282 282 R C -1.688 174.490 176.300 -0.203 0.000 0.800 282 R CA 0.099 56.040 56.100 -0.265 0.000 1.703 282 R CB -1.158 28.967 30.300 -0.292 0.000 1.414 282 R HN 0.477 nan 8.270 nan 0.000 0.834 283 Y N 1.548 121.806 120.300 -0.070 0.000 3.848 283 Y HA -0.226 4.324 4.550 0.000 0.000 0.235 283 Y C 0.757 176.577 175.900 -0.133 0.000 1.385 283 Y CA 0.746 58.790 58.100 -0.094 0.000 1.898 283 Y CB -1.875 36.541 38.460 -0.072 0.000 1.598 283 Y HN 0.626 nan 8.280 nan 0.000 0.667 284 L N -1.086 120.106 121.223 -0.052 0.000 2.307 284 L HA 0.318 4.659 4.340 0.000 0.000 0.211 284 L C 1.633 178.332 176.870 -0.285 0.000 1.099 284 L CA 0.971 55.747 54.840 -0.105 0.000 0.816 284 L CB 0.060 42.077 42.059 -0.071 0.000 0.952 284 L HN 0.470 nan 8.230 nan 0.000 0.455 285 A N -1.865 120.747 122.820 -0.347 0.000 2.414 285 A HA 0.468 4.788 4.320 0.000 0.000 0.278 285 A C -1.495 175.804 177.584 -0.476 0.000 1.228 285 A CA -0.590 50.988 52.037 -0.766 0.000 0.857 285 A CB 0.434 19.210 19.000 -0.373 0.000 1.389 285 A HN 0.015 nan 8.150 nan 0.000 0.452 286 W N 1.501 122.591 121.300 -0.348 0.000 2.238 286 W HA 0.459 5.120 4.660 0.000 0.000 0.321 286 W C 0.503 177.005 176.519 -0.027 0.000 1.293 286 W CA 0.014 57.316 57.345 -0.071 0.000 1.204 286 W CB 0.897 30.497 29.460 0.233 0.000 1.167 286 W HN 0.812 nan 8.180 nan 0.000 0.553 287 S N 0.195 115.933 115.700 0.063 0.000 2.715 287 S HA 0.609 5.079 4.470 0.000 0.000 0.307 287 S C 1.064 175.438 174.600 -0.376 0.000 1.119 287 S CA -0.265 57.922 58.200 -0.020 0.000 0.937 287 S CB 1.455 64.708 63.200 0.087 0.000 1.150 287 S HN 0.559 nan 8.310 nan 0.000 0.521 288 G N -0.202 108.530 108.800 -0.114 0.000 2.517 288 G HA2 -0.230 3.730 3.960 0.000 0.000 0.222 288 G HA3 -0.230 3.730 3.960 0.000 0.000 0.222 288 G C 0.971 175.782 174.900 -0.150 0.000 1.109 288 G CA 1.114 46.175 45.100 -0.064 0.000 0.746 288 G HN 0.811 nan 8.290 nan 0.000 0.576 289 H N 0.055 118.949 119.070 -0.293 0.000 2.525 289 H HA 0.187 4.744 4.556 0.000 0.000 0.275 289 H C 2.813 177.956 175.328 -0.307 0.000 0.984 289 H CA 0.534 56.447 56.048 -0.225 0.000 1.264 289 H CB 0.124 29.828 29.762 -0.096 0.000 1.432 289 H HN 0.274 nan 8.280 nan 0.000 0.549 290 S N 0.420 115.916 115.700 -0.341 0.000 2.392 290 S HA -0.284 4.186 4.470 0.000 0.000 0.232 290 S C 2.421 176.950 174.600 -0.119 0.000 1.041 290 S CA 1.173 59.234 58.200 -0.231 0.000 1.026 290 S CB -0.403 62.696 63.200 -0.169 0.000 0.845 290 S HN 0.600 nan 8.310 nan 0.000 0.465 291 A N 1.488 124.175 122.820 -0.221 0.000 1.898 291 A HA -0.063 4.257 4.320 0.000 0.000 0.216 291 A C 2.215 179.826 177.584 0.045 0.000 1.181 291 A CA 1.424 53.527 52.037 0.110 0.000 0.620 291 A CB -0.430 18.622 19.000 0.086 0.000 0.819 291 A HN 0.395 nan 8.150 nan 0.000 0.442 292 R N -0.759 119.689 120.500 -0.088 0.000 2.066 292 R HA -0.046 4.294 4.340 0.000 0.000 0.232 292 R C 2.082 178.383 176.300 0.002 0.000 1.131 292 R CA 1.386 57.456 56.100 -0.049 0.000 0.955 292 R CB -0.575 29.674 30.300 -0.084 0.000 0.851 292 R HN 0.346 nan 8.270 nan 0.000 0.432 293 V N 0.037 119.876 119.914 -0.126 0.000 2.231 293 V HA -0.276 3.844 4.120 0.000 0.000 0.250 293 V C 2.288 178.343 176.094 -0.066 0.000 1.058 293 V CA 2.292 64.440 62.300 -0.253 0.000 1.022 293 V CB -1.069 30.532 31.823 -0.369 0.000 0.640 293 V HN 0.628 nan 8.190 nan 0.000 0.445 294 G N -1.159 107.657 108.800 0.026 0.000 2.422 294 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 294 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 294 G C 1.734 176.691 174.900 0.094 0.000 1.140 294 G CA 0.996 46.163 45.100 0.112 0.000 0.775 294 G HN 0.644 nan 8.290 nan 0.000 0.545 295 A N 1.455 124.256 122.820 -0.031 0.000 1.865 295 A HA 0.167 4.487 4.320 0.000 0.000 0.217 295 A C 2.848 180.355 177.584 -0.128 0.000 1.191 295 A CA 2.517 54.367 52.037 -0.312 0.000 0.623 295 A CB -0.982 17.805 19.000 -0.354 0.000 0.826 295 A HN 0.789 nan 8.150 nan 0.000 0.444 296 A N -0.404 122.404 122.820 -0.020 0.000 1.877 296 A HA -0.172 4.148 4.320 0.000 0.000 0.216 296 A C 2.250 179.836 177.584 0.003 0.000 1.186 296 A CA 1.603 53.647 52.037 0.011 0.000 0.620 296 A CB -0.512 18.517 19.000 0.048 0.000 0.822 296 A HN 0.565 nan 8.150 nan 0.000 0.443 297 R N -0.190 120.320 120.500 0.017 0.000 2.083 297 R HA -0.136 4.204 4.340 0.000 0.000 0.237 297 R C 1.753 178.069 176.300 0.026 0.000 1.137 297 R CA 1.570 57.684 56.100 0.022 0.000 0.951 297 R CB -0.534 29.785 30.300 0.032 0.000 0.851 297 R HN 0.535 nan 8.270 nan 0.000 0.434 298 D N 0.529 120.953 120.400 0.040 0.000 2.104 298 D HA -0.179 4.461 4.640 0.000 0.000 0.194 298 D C 1.929 178.243 176.300 0.022 0.000 0.994 298 D CA 1.308 55.340 54.000 0.053 0.000 0.830 298 D CB -0.125 40.744 40.800 0.114 0.000 0.959 298 D HN 0.226 nan 8.370 nan 0.000 0.452 299 M N 0.315 119.911 119.600 -0.007 0.000 2.279 299 M HA -0.108 4.372 4.480 0.000 0.000 0.264 299 M C 2.072 178.369 176.300 -0.004 0.000 1.062 299 M CA 0.886 56.178 55.300 -0.013 0.000 1.099 299 M CB 0.036 32.619 32.600 -0.029 0.000 1.394 299 M HN -0.026 nan 8.290 nan 0.000 0.426 300 A N -0.289 122.529 122.820 -0.003 0.000 1.984 300 A HA -0.010 4.310 4.320 0.000 0.000 0.214 300 A C 2.045 179.630 177.584 0.001 0.000 1.173 300 A CA 0.552 52.585 52.037 -0.006 0.000 0.673 300 A CB -0.304 18.689 19.000 -0.013 0.000 0.830 300 A HN 0.346 nan 8.150 nan 0.000 0.453 301 R N -0.241 120.264 120.500 0.009 0.000 2.105 301 R HA -0.105 4.235 4.340 0.000 0.000 0.239 301 R C 1.804 178.112 176.300 0.013 0.000 1.135 301 R CA 1.306 57.414 56.100 0.014 0.000 0.967 301 R CB -0.300 30.014 30.300 0.023 0.000 0.861 301 R HN 0.451 nan 8.270 nan 0.000 0.442 302 A N 0.582 123.410 122.820 0.014 0.000 2.337 302 A HA 0.253 4.573 4.320 0.000 0.000 0.227 302 A C 0.561 178.149 177.584 0.007 0.000 1.259 302 A CA 0.350 52.394 52.037 0.012 0.000 0.870 302 A CB -0.138 18.872 19.000 0.017 0.000 0.927 302 A HN 0.371 nan 8.150 nan 0.000 0.497 303 G N -0.738 108.064 108.800 0.003 0.000 2.438 303 G HA2 -0.119 3.841 3.960 0.000 0.000 0.191 303 G HA3 -0.119 3.841 3.960 0.000 0.000 0.191 303 G C 0.459 175.358 174.900 -0.001 0.000 0.240 303 G CA 0.256 45.355 45.100 -0.002 0.000 1.036 303 G HN 0.658 nan 8.290 nan 0.000 0.458 304 V N 2.150 122.062 119.914 -0.003 0.000 3.085 304 V HA 0.499 4.619 4.120 0.000 0.000 0.245 304 V C 1.232 177.325 176.094 -0.003 0.000 1.114 304 V CA 1.988 64.287 62.300 -0.002 0.000 1.108 304 V CB -0.189 31.633 31.823 -0.002 0.000 0.798 304 V HN 2.503 nan 8.190 nan 0.000 0.471 305 S N -1.604 114.092 115.700 -0.006 0.000 2.747 305 S HA -0.036 4.434 4.470 0.000 0.000 0.480 305 S C -0.019 174.576 174.600 -0.008 0.000 0.727 305 S CA -0.266 57.930 58.200 -0.007 0.000 1.504 305 S CB -1.256 61.943 63.200 -0.003 0.000 1.105 305 S HN 0.036 nan 8.310 nan 0.000 0.344 306 I N 3.288 123.848 120.570 -0.016 0.000 2.113 306 I HA -0.027 4.143 4.170 0.000 0.000 0.242 306 I C -0.536 175.581 176.117 -0.000 0.000 1.064 306 I CA 2.069 63.355 61.300 -0.022 0.000 1.320 306 I CB -0.861 37.115 38.000 -0.039 0.000 1.028 306 I HN 0.682 nan 8.210 nan 0.000 0.406 307 P HA -0.195 nan 4.420 nan 0.000 0.218 307 P C 1.445 178.761 177.300 0.027 0.000 1.148 307 P CA 1.430 64.542 63.100 0.019 0.000 0.822 307 P CB -0.008 31.699 31.700 0.011 0.000 0.784 308 E N -0.499 119.712 120.200 0.018 0.000 2.152 308 E HA -0.098 4.252 4.350 0.000 0.000 0.192 308 E C 1.909 178.527 176.600 0.030 0.000 0.983 308 E CA 0.718 57.129 56.400 0.018 0.000 0.818 308 E CB -0.587 29.119 29.700 0.009 0.000 0.758 308 E HN 0.080 nan 8.360 nan 0.000 0.467 309 I N 0.199 120.790 120.570 0.034 0.000 2.202 309 I HA -0.192 3.978 4.170 0.000 0.000 0.242 309 I C 2.067 178.267 176.117 0.138 0.000 1.091 309 I CA 0.991 62.325 61.300 0.057 0.000 1.368 309 I CB -0.246 37.764 38.000 0.017 0.000 1.058 309 I HN 0.296 nan 8.210 nan 0.000 0.410 310 M N 0.279 119.963 119.600 0.140 0.000 2.629 310 M HA -0.164 4.316 4.480 0.000 0.000 0.257 310 M C 2.018 178.404 176.300 0.144 0.000 1.071 310 M CA 1.128 56.569 55.300 0.235 0.000 1.077 310 M CB -0.292 32.412 32.600 0.173 0.000 1.423 310 M HN 0.162 nan 8.290 nan 0.000 0.508 311 Q N -0.414 119.436 119.800 0.083 0.000 1.946 311 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 311 Q C 2.344 178.351 176.000 0.012 0.000 0.979 311 Q CA 1.863 57.687 55.803 0.035 0.000 0.834 311 Q CB -0.983 27.767 28.738 0.021 0.000 0.899 311 Q HN 0.535 nan 8.270 nan 0.000 0.431 312 A N 0.842 123.673 122.820 0.018 0.000 1.958 312 A HA -0.183 4.137 4.320 0.000 0.000 0.221 312 A C 2.116 179.659 177.584 -0.068 0.000 1.178 312 A CA 2.198 54.222 52.037 -0.021 0.000 0.642 312 A CB -1.058 17.933 19.000 -0.016 0.000 0.816 312 A HN 0.472 nan 8.150 nan 0.000 0.453 313 G N -2.392 106.387 108.800 -0.035 0.000 2.624 313 G HA2 0.347 4.307 3.960 0.000 0.000 0.216 313 G HA3 0.347 4.307 3.960 0.000 0.000 0.216 313 G C 1.173 175.810 174.900 -0.438 0.000 1.274 313 G CA 1.072 45.950 45.100 -0.370 0.000 0.856 313 G HN 1.681 nan 8.290 nan 0.000 0.555 314 G N -2.927 105.701 108.800 -0.286 0.000 2.370 314 G HA2 -0.150 3.811 3.960 0.000 0.000 0.174 314 G HA3 -0.150 3.811 3.960 0.000 0.000 0.174 314 G C 0.187 174.985 174.900 -0.170 0.000 1.002 314 G CA -0.211 44.756 45.100 -0.221 0.000 0.730 314 G HN 0.253 nan 8.290 nan 0.000 0.497 315 W N 0.530 121.810 121.300 -0.034 0.000 2.170 315 W HA 0.540 5.200 4.660 0.000 0.000 0.342 315 W C 1.004 177.501 176.519 -0.036 0.000 1.294 315 W CA 1.116 58.437 57.345 -0.041 0.000 1.246 315 W CB 0.939 30.361 29.460 -0.064 0.000 1.156 315 W HN 0.018 nan 8.180 nan 0.000 0.572 316 T N 1.561 116.249 114.554 0.225 0.000 3.041 316 T HA 0.057 4.407 4.350 0.000 0.000 0.276 316 T C 0.288 175.041 174.700 0.089 0.000 0.948 316 T CA -0.087 62.082 62.100 0.114 0.000 0.885 316 T CB 0.038 68.945 68.868 0.065 0.000 1.175 316 T HN 0.357 nan 8.240 nan 0.000 0.529 317 N N -0.244 118.525 118.700 0.115 0.000 2.725 317 N HA 0.672 5.412 4.740 0.000 0.000 0.312 317 N C -1.640 173.841 175.510 -0.047 0.000 1.295 317 N CA -0.664 52.406 53.050 0.033 0.000 0.914 317 N CB 1.787 40.299 38.487 0.041 0.000 1.177 317 N HN -0.123 nan 8.380 nan 0.000 0.601 318 V N 1.942 121.789 119.914 -0.112 0.000 2.739 318 V HA 0.331 4.451 4.120 0.000 0.000 0.293 318 V C -0.389 175.595 176.094 -0.184 0.000 1.199 318 V CA -0.625 61.554 62.300 -0.201 0.000 0.931 318 V CB 1.286 33.017 31.823 -0.153 0.000 1.052 318 V HN 0.995 nan 8.190 nan 0.000 0.441 319 N N 3.208 121.753 118.700 -0.258 0.000 2.462 319 N HA -0.035 4.705 4.740 0.000 0.000 0.322 319 N C 0.204 175.529 175.510 -0.309 0.000 1.637 319 N CA 0.770 53.697 53.050 -0.206 0.000 3.238 319 N CB -0.331 38.081 38.487 -0.126 0.000 1.548 319 N HN 0.404 nan 8.380 nan 0.000 1.131 320 I N 0.420 120.720 120.570 -0.451 0.000 2.729 320 I HA 0.251 4.421 4.170 0.000 0.000 0.256 320 I C 2.104 177.396 176.117 -1.375 0.000 1.115 320 I CA 0.859 61.722 61.300 -0.729 0.000 1.446 320 I CB -0.535 37.203 38.000 -0.438 0.000 1.176 320 I HN 0.054 nan 8.210 nan 0.000 0.446 321 V N -0.315 118.900 119.914 -1.164 0.000 2.407 321 V HA -0.185 3.935 4.120 0.000 0.000 0.245 321 V C 2.380 178.127 176.094 -0.579 0.000 1.041 321 V CA 1.376 63.032 62.300 -1.073 0.000 1.040 321 V CB -0.550 30.771 31.823 -0.836 0.000 0.671 321 V HN 0.281 nan 8.190 nan 0.000 0.455 322 M N 0.290 119.640 119.600 -0.416 0.000 2.374 322 M HA -0.101 4.379 4.480 0.000 0.000 0.264 322 M C 1.805 177.999 176.300 -0.175 0.000 1.067 322 M CA 1.554 56.713 55.300 -0.235 0.000 1.103 322 M CB -0.907 31.587 32.600 -0.177 0.000 1.402 322 M HN 0.368 nan 8.290 nan 0.000 0.444 323 N N -1.514 117.047 118.700 -0.232 0.000 2.270 323 N HA -0.147 4.593 4.740 0.000 0.000 0.181 323 N C 0.934 176.498 175.510 0.090 0.000 1.016 323 N CA 0.774 53.775 53.050 -0.081 0.000 0.870 323 N CB 0.099 38.535 38.487 -0.085 0.000 0.979 323 N HN 0.284 nan 8.380 nan 0.000 0.431 324 Y N 0.189 120.394 120.300 -0.158 0.000 2.516 324 Y HA 0.103 4.653 4.550 0.000 0.000 0.291 324 Y C 1.824 177.657 175.900 -0.112 0.000 1.131 324 Y CA 0.045 58.063 58.100 -0.137 0.000 1.281 324 Y CB -0.202 38.143 38.460 -0.191 0.000 1.013 324 Y HN 0.173 nan 8.280 nan 0.000 0.554 325 I N 0.187 120.772 120.570 0.024 0.000 3.035 325 I HA -0.138 4.032 4.170 0.000 0.000 0.271 325 I C 2.576 178.686 176.117 -0.012 0.000 1.190 325 I CA 0.304 61.596 61.300 -0.014 0.000 1.472 325 I CB -0.085 37.877 38.000 -0.064 0.000 1.116 325 I HN 0.096 nan 8.210 nan 0.000 0.443 326 R N 2.501 122.993 120.500 -0.014 0.000 2.134 326 R HA -0.254 4.086 4.340 0.000 0.000 0.248 326 R C 1.319 177.615 176.300 -0.006 0.000 1.143 326 R CA 2.596 58.687 56.100 -0.014 0.000 0.957 326 R CB -1.449 28.838 30.300 -0.022 0.000 0.867 326 R HN 0.475 nan 8.270 nan 0.000 0.441 327 N N 1.501 120.202 118.700 0.002 0.000 2.494 327 N HA -0.019 4.721 4.740 0.000 0.000 0.182 327 N C 0.840 176.352 175.510 0.005 0.000 1.076 327 N CA 0.341 53.393 53.050 0.003 0.000 0.908 327 N CB -0.335 38.157 38.487 0.007 0.000 0.967 327 N HN 0.254 nan 8.380 nan 0.000 0.449 328 L N 0.711 121.936 121.223 0.004 0.000 2.473 328 L HA 0.035 4.375 4.340 0.000 0.000 0.268 328 L C 0.715 177.586 176.870 0.001 0.000 1.215 328 L CA 0.103 54.947 54.840 0.005 0.000 0.823 328 L CB 0.290 42.352 42.059 0.004 0.000 1.099 328 L HN -0.019 nan 8.230 nan 0.000 0.483 329 D N -0.622 119.780 120.400 0.003 0.000 2.224 329 D HA -0.117 4.523 4.640 0.000 0.000 0.205 329 D C 2.018 178.317 176.300 -0.002 0.000 0.965 329 D CA 1.105 55.105 54.000 0.001 0.000 0.852 329 D CB 0.240 41.043 40.800 0.004 0.000 0.947 329 D HN 0.587 nan 8.370 nan 0.000 0.494 330 S N 0.458 116.157 115.700 -0.002 0.000 2.399 330 S HA -0.108 4.362 4.470 0.000 0.000 0.231 330 S C 1.342 175.936 174.600 -0.010 0.000 1.022 330 S CA 0.784 58.981 58.200 -0.005 0.000 0.983 330 S CB -0.071 63.126 63.200 -0.005 0.000 0.803 330 S HN 0.218 nan 8.310 nan 0.000 0.480 331 E N 1.616 121.809 120.200 -0.012 0.000 2.451 331 E HA 0.101 4.451 4.350 0.000 0.000 0.194 331 E C 1.416 178.007 176.600 -0.016 0.000 1.027 331 E CA 0.449 56.838 56.400 -0.018 0.000 0.914 331 E CB -0.359 29.327 29.700 -0.023 0.000 1.054 331 E HN 0.778 nan 8.360 nan 0.000 0.461 332 T N -1.230 113.318 114.554 -0.011 0.000 2.849 332 T HA 0.022 4.372 4.350 0.000 0.000 0.270 332 T C 1.202 175.895 174.700 -0.011 0.000 1.066 332 T CA 0.731 62.825 62.100 -0.010 0.000 1.130 332 T CB -0.127 68.737 68.868 -0.007 0.000 0.864 332 T HN 0.321 nan 8.240 nan 0.000 0.481 333 G N -0.005 108.787 108.800 -0.013 0.000 2.612 333 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 333 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 333 G C 0.597 175.490 174.900 -0.011 0.000 1.274 333 G CA -0.338 44.754 45.100 -0.013 0.000 0.849 333 G HN 0.796 nan 8.290 nan 0.000 0.595 334 A N -0.283 122.530 122.820 -0.011 0.000 1.933 334 A HA 0.098 4.418 4.320 0.000 0.000 0.218 334 A C 2.511 180.091 177.584 -0.008 0.000 1.175 334 A CA 2.918 54.949 52.037 -0.009 0.000 0.628 334 A CB -0.326 18.668 19.000 -0.010 0.000 0.814 334 A HN 1.160 nan 8.150 nan 0.000 0.444 335 M N -0.633 118.962 119.600 -0.008 0.000 2.117 335 M HA -0.063 4.417 4.480 0.000 0.000 0.262 335 M C 2.078 178.374 176.300 -0.006 0.000 1.065 335 M CA 1.263 56.559 55.300 -0.007 0.000 1.114 335 M CB -0.830 31.766 32.600 -0.007 0.000 1.361 335 M HN 0.168 nan 8.290 nan 0.000 0.408 336 V N -0.452 119.458 119.914 -0.006 0.000 2.295 336 V HA -0.286 3.834 4.120 0.000 0.000 0.246 336 V C 2.486 178.577 176.094 -0.004 0.000 1.049 336 V CA 2.113 64.410 62.300 -0.005 0.000 1.024 336 V CB -0.653 31.168 31.823 -0.005 0.000 0.648 336 V HN 0.492 nan 8.190 nan 0.000 0.447 337 R N -0.771 119.726 120.500 -0.005 0.000 2.127 337 R HA -0.178 4.162 4.340 0.000 0.000 0.238 337 R C 2.066 178.363 176.300 -0.004 0.000 1.134 337 R CA 1.646 57.744 56.100 -0.005 0.000 0.975 337 R CB -0.168 30.129 30.300 -0.006 0.000 0.865 337 R HN 0.372 nan 8.270 nan 0.000 0.447 338 L N 0.143 121.363 121.223 -0.005 0.000 2.102 338 L HA 0.008 4.348 4.340 0.000 0.000 0.202 338 L C 2.097 178.965 176.870 -0.003 0.000 1.076 338 L CA 1.244 56.081 54.840 -0.004 0.000 0.761 338 L CB -0.389 41.668 42.059 -0.005 0.000 0.921 338 L HN 0.171 nan 8.230 nan 0.000 0.444 339 L N -0.579 120.642 121.223 -0.003 0.000 2.127 339 L HA -0.195 4.145 4.340 0.000 0.000 0.211 339 L C 1.205 178.073 176.870 -0.002 0.000 1.089 339 L CA 1.143 55.981 54.840 -0.003 0.000 0.757 339 L CB -0.366 41.691 42.059 -0.003 0.000 0.899 339 L HN 0.306 nan 8.230 nan 0.000 0.434 340 E N 0.184 120.383 120.200 -0.002 0.000 2.304 340 E HA 0.081 4.431 4.350 0.000 0.000 0.212 340 E C -0.652 175.947 176.600 -0.002 0.000 1.185 340 E CA -0.173 56.226 56.400 -0.002 0.000 1.326 340 E CB -0.068 29.631 29.700 -0.002 0.000 1.283 340 E HN 0.269 nan 8.360 nan 0.000 0.440 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683