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 4dbv_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDTGXGANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.569 177.584 -0.025 0.000 1.274 0 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 0 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 1 V N 3.360 123.255 119.914 -0.032 0.000 2.585 1 V HA 0.325 4.445 4.120 0.001 0.000 0.296 1 V C -0.236 175.835 176.094 -0.039 0.000 1.035 1 V CA 0.104 62.384 62.300 -0.034 0.000 1.084 1 V CB 0.531 32.329 31.823 -0.041 0.000 0.953 1 V HN 0.408 nan 8.190 nan 0.000 0.483 2 K N 5.700 126.081 120.400 -0.032 0.000 2.258 2 K HA 0.529 4.849 4.320 0.001 0.000 0.284 2 K C -0.847 175.717 176.600 -0.060 0.000 1.051 2 K CA -0.436 55.833 56.287 -0.030 0.000 0.923 2 K CB 1.674 34.171 32.500 -0.005 0.000 1.046 2 K HN 0.578 nan 8.250 nan 0.000 0.474 3 V N 1.467 121.339 119.914 -0.070 0.000 2.715 3 V HA 0.587 4.707 4.120 0.001 0.000 0.310 3 V C 0.289 176.306 176.094 -0.129 0.000 1.054 3 V CA -0.845 61.384 62.300 -0.118 0.000 0.928 3 V CB 2.048 33.814 31.823 -0.096 0.000 1.007 3 V HN 0.940 nan 8.190 nan 0.000 0.437 4 G N 3.020 111.649 108.800 -0.285 0.000 2.590 4 G HA2 0.737 4.698 3.960 0.001 0.000 0.310 4 G HA3 0.737 4.698 3.960 0.001 0.000 0.310 4 G C -1.235 173.478 174.900 -0.311 0.000 1.347 4 G CA -0.515 44.371 45.100 -0.356 0.000 0.963 4 G HN 0.581 nan 8.290 nan 0.000 0.494 5 I N 1.828 122.368 120.570 -0.049 0.000 2.330 5 I HA 0.203 4.373 4.170 0.001 0.000 0.289 5 I C -0.423 175.792 176.117 0.164 0.000 1.001 5 I CA -0.800 60.530 61.300 0.050 0.000 1.193 5 I CB 1.887 39.997 38.000 0.184 0.000 1.345 5 I HN 0.326 nan 8.210 nan 0.000 0.461 6 N N 4.974 123.775 118.700 0.169 0.000 2.485 6 N HA 0.569 5.309 4.740 0.001 0.000 0.243 6 N C -0.236 175.441 175.510 0.277 0.000 0.987 6 N CA 0.135 53.376 53.050 0.318 0.000 0.940 6 N CB 1.077 39.824 38.487 0.433 0.000 1.122 6 N HN 0.829 nan 8.380 nan 0.000 0.509 7 G N 3.015 111.978 108.800 0.272 0.000 2.860 7 G HA2 -0.193 3.767 3.960 0.001 0.000 0.547 7 G HA3 -0.193 3.767 3.960 0.001 0.000 0.547 7 G C -0.738 174.346 174.900 0.306 0.000 1.103 7 G CA -0.810 44.437 45.100 0.245 0.000 1.126 7 G HN 0.477 nan 8.290 nan 0.000 0.490 8 F N 3.337 123.340 119.950 0.089 0.000 2.752 8 F HA 0.515 5.042 4.527 0.000 0.000 0.332 8 F C 1.193 177.028 175.800 0.058 0.000 1.188 8 F CA -0.248 57.791 58.000 0.064 0.000 1.296 8 F CB -0.057 38.964 39.000 0.034 0.000 1.526 8 F HN 0.585 nan 8.300 nan 0.000 0.576 9 G N 0.929 109.784 108.800 0.092 0.000 2.695 9 G HA2 0.162 4.122 3.960 0.001 0.000 0.213 9 G HA3 0.162 4.122 3.960 0.001 0.000 0.213 9 G C 1.091 175.974 174.900 -0.029 0.000 1.406 9 G CA -0.382 44.733 45.100 0.025 0.000 1.049 9 G HN 0.089 nan 8.290 nan 0.000 0.573 10 R N -0.680 119.829 120.500 0.015 0.000 2.096 10 R HA -0.073 4.267 4.340 0.001 0.000 0.240 10 R C 2.356 178.679 176.300 0.039 0.000 1.139 10 R CA 0.918 57.036 56.100 0.030 0.000 0.952 10 R CB -0.909 29.431 30.300 0.066 0.000 0.854 10 R HN 0.395 nan 8.270 nan 0.000 0.436 11 I N -0.333 120.278 120.570 0.068 0.000 2.333 11 I HA -0.064 4.106 4.170 0.001 0.000 0.246 11 I C 2.358 178.537 176.117 0.103 0.000 1.106 11 I CA 1.321 62.688 61.300 0.112 0.000 1.411 11 I CB -1.687 36.406 38.000 0.154 0.000 1.082 11 I HN 0.196 nan 8.210 nan 0.000 0.420 12 G N 0.983 109.842 108.800 0.098 0.000 2.421 12 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 12 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 12 G C 1.885 176.821 174.900 0.060 0.000 1.171 12 G CA 0.309 45.511 45.100 0.169 0.000 0.775 12 G HN 0.303 nan 8.290 nan 0.000 0.543 13 R N 0.160 120.474 120.500 -0.310 0.000 2.092 13 R HA 0.009 4.350 4.340 0.001 0.000 0.231 13 R C 2.268 178.516 176.300 -0.086 0.000 1.119 13 R CA 1.021 56.805 56.100 -0.527 0.000 0.970 13 R CB -0.311 29.592 30.300 -0.662 0.000 0.864 13 R HN 0.310 nan 8.270 nan 0.000 0.440 14 N N 0.374 119.051 118.700 -0.038 0.000 2.331 14 N HA -0.085 4.655 4.740 0.001 0.000 0.180 14 N C 1.745 177.263 175.510 0.014 0.000 1.019 14 N CA 0.790 53.832 53.050 -0.013 0.000 0.881 14 N CB 0.203 38.676 38.487 -0.024 0.000 0.972 14 N HN 0.029 nan 8.380 nan 0.000 0.435 15 V N 0.845 120.796 119.914 0.063 0.000 2.453 15 V HA -0.159 3.961 4.120 0.001 0.000 0.247 15 V C 1.911 178.041 176.094 0.061 0.000 1.048 15 V CA 1.020 63.343 62.300 0.038 0.000 1.049 15 V CB -0.528 31.343 31.823 0.080 0.000 0.672 15 V HN 0.153 nan 8.190 nan 0.000 0.457 16 F N 1.265 121.238 119.950 0.037 0.000 2.075 16 F HA -0.185 4.342 4.527 0.001 0.000 0.297 16 F C 2.600 178.403 175.800 0.004 0.000 1.113 16 F CA 1.841 59.892 58.000 0.084 0.000 1.218 16 F CB -0.251 38.900 39.000 0.252 0.000 0.984 16 F HN -0.045 nan 8.300 nan 0.000 0.472 17 R N 0.305 120.907 120.500 0.169 0.000 2.094 17 R HA -0.229 4.111 4.340 0.001 0.000 0.239 17 R C 2.457 178.686 176.300 -0.118 0.000 1.137 17 R CA 1.599 57.719 56.100 0.035 0.000 0.943 17 R CB -1.182 29.141 30.300 0.038 0.000 0.850 17 R HN 0.435 nan 8.270 nan 0.000 0.433 18 A N 1.277 123.979 122.820 -0.196 0.000 1.908 18 A HA -0.189 4.131 4.320 0.001 0.000 0.218 18 A C 2.420 179.815 177.584 -0.315 0.000 1.181 18 A CA 1.913 53.696 52.037 -0.424 0.000 0.627 18 A CB -0.809 17.735 19.000 -0.760 0.000 0.818 18 A HN 0.459 nan 8.150 nan 0.000 0.445 19 A N -0.288 122.368 122.820 -0.272 0.000 1.948 19 A HA -0.129 4.191 4.320 0.001 0.000 0.220 19 A C 2.157 179.582 177.584 -0.265 0.000 1.177 19 A CA 1.604 53.487 52.037 -0.258 0.000 0.636 19 A CB -0.650 18.183 19.000 -0.279 0.000 0.815 19 A HN 0.511 nan 8.150 nan 0.000 0.449 20 L N -0.729 120.307 121.223 -0.312 0.000 2.079 20 L HA -0.213 4.127 4.340 0.001 0.000 0.210 20 L C 2.126 178.912 176.870 -0.139 0.000 1.081 20 L CA 1.753 56.447 54.840 -0.244 0.000 0.752 20 L CB -0.445 41.494 42.059 -0.199 0.000 0.896 20 L HN 0.413 nan 8.230 nan 0.000 0.433 21 K N -0.396 119.935 120.400 -0.115 0.000 2.525 21 K HA -0.018 4.303 4.320 0.001 0.000 0.192 21 K C 0.478 177.045 176.600 -0.056 0.000 1.029 21 K CA 0.023 56.274 56.287 -0.059 0.000 1.029 21 K CB -0.185 32.310 32.500 -0.010 0.000 0.814 21 K HN 0.172 nan 8.250 nan 0.000 0.503 22 N N 1.355 120.003 118.700 -0.087 0.000 2.443 22 N HA 0.110 4.851 4.740 0.001 0.000 0.269 22 N C -2.011 173.458 175.510 -0.067 0.000 0.985 22 N CA -1.893 51.116 53.050 -0.069 0.000 0.921 22 N CB 1.734 40.172 38.487 -0.083 0.000 1.195 22 N HN -0.165 nan 8.380 nan 0.000 0.492 23 P HA 0.002 nan 4.420 nan 0.000 0.225 23 P C 0.175 177.450 177.300 -0.040 0.000 1.156 23 P CA 0.774 63.849 63.100 -0.041 0.000 0.787 23 P CB 0.719 32.402 31.700 -0.028 0.000 0.802 24 D N 0.679 121.055 120.400 -0.039 0.000 2.224 24 D HA 0.011 4.652 4.640 0.001 0.000 0.205 24 D C 1.412 177.684 176.300 -0.046 0.000 0.965 24 D CA 0.606 54.584 54.000 -0.037 0.000 0.852 24 D CB 0.119 40.900 40.800 -0.031 0.000 0.947 24 D HN 0.382 nan 8.370 nan 0.000 0.494 25 I N -1.807 118.727 120.570 -0.061 0.000 2.607 25 I HA 0.477 4.647 4.170 0.001 0.000 0.305 25 I C -0.605 175.465 176.117 -0.079 0.000 0.995 25 I CA -0.821 60.437 61.300 -0.070 0.000 1.148 25 I CB 2.490 40.440 38.000 -0.083 0.000 1.323 25 I HN -0.348 nan 8.210 nan 0.000 0.461 26 E N 4.718 124.877 120.200 -0.069 0.000 2.316 26 E HA 0.358 4.708 4.350 0.001 0.000 0.254 26 E C -1.718 174.852 176.600 -0.050 0.000 0.902 26 E CA -0.711 55.651 56.400 -0.064 0.000 0.801 26 E CB 2.171 31.848 29.700 -0.038 0.000 1.270 26 E HN 0.647 nan 8.360 nan 0.000 0.414 27 V N 5.487 125.363 119.914 -0.063 0.000 2.439 27 V HA 0.018 4.138 4.120 0.001 0.000 0.271 27 V C 1.269 177.399 176.094 0.060 0.000 1.040 27 V CA 0.149 62.452 62.300 0.006 0.000 1.002 27 V CB 0.840 32.695 31.823 0.053 0.000 1.000 27 V HN 0.680 nan 8.190 nan 0.000 0.477 28 V N 2.090 122.040 119.914 0.061 0.000 3.565 28 V HA 0.729 4.849 4.120 0.001 0.000 0.260 28 V C 0.646 176.802 176.094 0.102 0.000 1.231 28 V CA 0.735 63.082 62.300 0.077 0.000 1.100 28 V CB 0.010 31.872 31.823 0.064 0.000 0.807 28 V HN 0.868 nan 8.190 nan 0.000 0.454 29 A N 0.280 123.174 122.820 0.124 0.000 2.606 29 A HA 0.862 5.183 4.320 0.001 0.000 0.293 29 A C -0.953 176.699 177.584 0.114 0.000 1.082 29 A CA 0.019 52.141 52.037 0.141 0.000 0.685 29 A CB 2.059 21.221 19.000 0.270 0.000 1.284 29 A HN 1.392 nan 8.150 nan 0.000 0.408 30 V N -0.881 119.046 119.914 0.022 0.000 2.925 30 V HA 0.883 5.003 4.120 0.001 0.000 0.311 30 V C -0.967 175.133 176.094 0.009 0.000 1.104 30 V CA -0.825 61.425 62.300 -0.082 0.000 0.954 30 V CB 1.802 33.249 31.823 -0.627 0.000 1.022 30 V HN 1.116 nan 8.190 nan 0.000 0.427 31 N N 1.432 120.202 118.700 0.117 0.000 2.296 31 N HA 0.736 5.476 4.740 0.001 0.000 0.294 31 N C -1.349 174.239 175.510 0.130 0.000 1.033 31 N CA -0.067 53.056 53.050 0.121 0.000 0.839 31 N CB 2.314 40.924 38.487 0.205 0.000 1.395 31 N HN 1.118 nan 8.380 nan 0.000 0.479 32 D N -0.015 120.442 120.400 0.095 0.000 2.665 32 D HA 0.366 5.006 4.640 0.001 0.000 0.287 32 D C 0.055 176.412 176.300 0.095 0.000 1.266 32 D CA -0.418 53.659 54.000 0.128 0.000 0.830 32 D CB 1.417 42.315 40.800 0.163 0.000 1.356 32 D HN 0.383 nan 8.370 nan 0.000 0.437 33 T N -0.598 114.014 114.554 0.097 0.000 3.023 33 T HA 0.268 4.618 4.350 0.001 0.000 0.266 33 T C 1.027 175.764 174.700 0.061 0.000 1.093 33 T CA 0.480 62.624 62.100 0.072 0.000 1.129 33 T CB -0.072 68.836 68.868 0.068 0.000 0.899 33 T HN 0.364 nan 8.240 nan 0.000 0.491 37 A N 0.669 123.502 122.820 0.022 0.000 1.915 37 A HA -0.207 4.114 4.320 0.001 0.000 0.220 37 A C 2.076 179.688 177.584 0.047 0.000 1.198 37 A CA 2.682 54.732 52.037 0.021 0.000 0.647 37 A CB -0.823 18.181 19.000 0.008 0.000 0.825 37 A HN 0.761 nan 8.150 nan 0.000 0.456 38 N N -1.064 117.664 118.700 0.047 0.000 2.084 38 N HA -0.092 4.649 4.740 0.001 0.000 0.190 38 N C 1.725 177.292 175.510 0.094 0.000 1.030 38 N CA 1.887 54.975 53.050 0.064 0.000 0.849 38 N CB -0.423 38.090 38.487 0.043 0.000 1.012 38 N HN 0.477 nan 8.380 nan 0.000 0.423 39 T N 1.074 115.674 114.554 0.077 0.000 2.746 39 T HA -0.042 4.308 4.350 0.001 0.000 0.267 39 T C 1.850 176.640 174.700 0.151 0.000 1.039 39 T CA 0.808 62.966 62.100 0.097 0.000 1.142 39 T CB -0.287 68.623 68.868 0.070 0.000 0.866 39 T HN 0.142 nan 8.240 nan 0.000 0.444 40 L N 0.634 121.944 121.223 0.144 0.000 2.093 40 L HA -0.052 4.288 4.340 0.001 0.000 0.208 40 L C 3.065 180.044 176.870 0.182 0.000 1.085 40 L CA 1.181 56.144 54.840 0.205 0.000 0.755 40 L CB -0.746 41.435 42.059 0.204 0.000 0.904 40 L HN 0.245 nan 8.230 nan 0.000 0.435 41 A N -0.450 122.448 122.820 0.131 0.000 1.898 41 A HA -0.280 4.040 4.320 0.001 0.000 0.216 41 A C 2.107 179.755 177.584 0.108 0.000 1.181 41 A CA 1.851 53.944 52.037 0.093 0.000 0.620 41 A CB -0.795 18.253 19.000 0.080 0.000 0.819 41 A HN 0.494 nan 8.150 nan 0.000 0.442 42 H N -0.104 119.015 119.070 0.082 0.000 2.321 42 H HA 0.015 4.572 4.556 0.001 0.000 0.300 42 H C 1.726 177.140 175.328 0.143 0.000 1.087 42 H CA 1.940 58.075 56.048 0.146 0.000 1.319 42 H CB -0.221 29.631 29.762 0.149 0.000 1.379 42 H HN 0.342 nan 8.280 nan 0.000 0.501 43 L N -0.233 121.106 121.223 0.194 0.000 2.265 43 L HA -0.117 4.223 4.340 0.001 0.000 0.215 43 L C 2.193 179.042 176.870 -0.035 0.000 1.117 43 L CA 0.519 55.414 54.840 0.091 0.000 0.782 43 L CB -0.228 41.887 42.059 0.094 0.000 0.914 43 L HN 0.337 nan 8.230 nan 0.000 0.441 44 L N -0.190 120.995 121.223 -0.063 0.000 2.162 44 L HA -0.111 4.229 4.340 0.001 0.000 0.205 44 L C 2.441 179.226 176.870 -0.143 0.000 1.086 44 L CA 1.625 56.389 54.840 -0.127 0.000 0.778 44 L CB -0.427 41.571 42.059 -0.101 0.000 0.928 44 L HN 0.051 nan 8.230 nan 0.000 0.446 45 K N -1.373 118.886 120.400 -0.234 0.000 2.062 45 K HA -0.106 4.214 4.320 0.001 0.000 0.205 45 K C -0.439 175.772 176.600 -0.648 0.000 1.051 45 K CA 0.882 56.883 56.287 -0.477 0.000 0.941 45 K CB 0.018 32.099 32.500 -0.698 0.000 0.719 45 K HN 0.243 nan 8.250 nan 0.000 0.440 46 Y N 0.712 120.915 120.300 -0.162 0.000 2.328 46 Y HA 0.281 4.831 4.550 0.000 0.000 0.333 46 Y C -0.665 175.188 175.900 -0.078 0.000 0.958 46 Y CA -1.382 56.634 58.100 -0.140 0.000 1.167 46 Y CB 1.407 39.721 38.460 -0.244 0.000 1.151 46 Y HN -0.071 nan 8.280 nan 0.000 0.470 47 D N 1.293 121.751 120.400 0.096 0.000 2.502 47 D HA 0.213 4.853 4.640 0.001 0.000 0.249 47 D C 0.191 176.527 176.300 0.059 0.000 1.092 47 D CA -0.137 53.910 54.000 0.077 0.000 0.839 47 D CB 2.069 42.928 40.800 0.099 0.000 1.264 47 D HN 0.530 nan 8.370 nan 0.000 0.511 48 S N 1.693 117.416 115.700 0.039 0.000 2.447 48 S HA -0.070 4.400 4.470 0.001 0.000 0.233 48 S C 1.749 176.321 174.600 -0.047 0.000 1.006 48 S CA 0.519 58.726 58.200 0.011 0.000 0.957 48 S CB 0.404 63.618 63.200 0.022 0.000 0.773 48 S HN 0.457 nan 8.310 nan 0.000 0.507 49 V N -0.037 119.810 119.914 -0.112 0.000 2.788 49 V HA 0.095 4.216 4.120 0.001 0.000 0.241 49 V C 1.361 177.202 176.094 -0.421 0.000 1.083 49 V CA 0.701 62.819 62.300 -0.304 0.000 1.103 49 V CB -0.276 31.270 31.823 -0.463 0.000 0.800 49 V HN 0.479 nan 8.190 nan 0.000 0.476 50 H N 0.234 119.308 119.070 0.006 0.000 2.586 50 H HA 0.456 5.012 4.556 0.000 0.000 0.273 50 H C 1.267 176.599 175.328 0.007 0.000 0.997 50 H CA 0.856 56.908 56.048 0.006 0.000 1.177 50 H CB 0.576 30.345 29.762 0.012 0.000 1.471 50 H HN 0.469 nan 8.280 nan 0.000 0.538 51 G N 1.682 110.528 108.800 0.077 0.000 2.741 51 G HA2 -0.272 3.688 3.960 0.001 0.000 0.222 51 G HA3 -0.272 3.688 3.960 0.001 0.000 0.222 51 G C -0.613 174.322 174.900 0.058 0.000 1.364 51 G CA -0.840 44.299 45.100 0.065 0.000 0.866 51 G HN 0.286 nan 8.290 nan 0.000 0.555 52 R N -0.947 119.578 120.500 0.041 0.000 2.590 52 R HA 0.502 4.842 4.340 0.001 0.000 0.274 52 R C 0.731 177.005 176.300 -0.044 0.000 1.061 52 R CA -0.499 55.580 56.100 -0.035 0.000 1.081 52 R CB 0.454 30.737 30.300 -0.028 0.000 0.984 52 R HN 0.714 nan 8.270 nan 0.000 0.448 53 L N 2.118 123.284 121.223 -0.095 0.000 2.410 53 L HA 0.040 4.381 4.340 0.001 0.000 0.273 53 L C 0.144 176.995 176.870 -0.032 0.000 1.152 53 L CA 0.624 55.439 54.840 -0.041 0.000 0.855 53 L CB 0.580 42.617 42.059 -0.038 0.000 1.129 53 L HN 0.565 nan 8.230 nan 0.000 0.463 54 D N 5.190 125.589 120.400 -0.002 0.000 2.688 54 D HA 0.406 5.046 4.640 0.001 0.000 0.228 54 D C -0.731 175.573 176.300 0.007 0.000 1.116 54 D CA 0.404 54.404 54.000 0.000 0.000 1.023 54 D CB 0.060 40.864 40.800 0.007 0.000 1.100 54 D HN 0.689 nan 8.370 nan 0.000 0.487 55 A N 1.701 124.522 122.820 0.003 0.000 2.601 55 A HA 0.396 4.716 4.320 0.001 0.000 0.291 55 A C -0.990 176.600 177.584 0.010 0.000 1.075 55 A CA -0.776 51.272 52.037 0.019 0.000 0.671 55 A CB 1.364 20.395 19.000 0.053 0.000 1.277 55 A HN 0.161 nan 8.150 nan 0.000 0.417 56 E N 0.429 120.642 120.200 0.022 0.000 2.044 56 E HA 0.524 4.874 4.350 0.001 0.000 0.282 56 E C -1.121 175.496 176.600 0.028 0.000 1.031 56 E CA 0.177 56.587 56.400 0.018 0.000 0.824 56 E CB 0.837 30.550 29.700 0.021 0.000 1.076 56 E HN 0.494 nan 8.360 nan 0.000 0.395 57 V N 4.006 123.928 119.914 0.013 0.000 2.495 57 V HA 0.713 4.833 4.120 0.001 0.000 0.298 57 V C -0.350 175.756 176.094 0.020 0.000 1.031 57 V CA -0.581 61.730 62.300 0.019 0.000 0.871 57 V CB 1.595 33.414 31.823 -0.006 0.000 0.988 57 V HN 0.784 nan 8.190 nan 0.000 0.432 58 S N 2.821 118.539 115.700 0.030 0.000 2.596 58 S HA 0.746 5.217 4.470 0.001 0.000 0.270 58 S C -1.269 173.350 174.600 0.032 0.000 1.155 58 S CA -0.840 57.380 58.200 0.034 0.000 0.827 58 S CB 1.911 65.131 63.200 0.033 0.000 1.130 58 S HN 0.381 nan 8.310 nan 0.000 0.467 59 V N 2.730 122.664 119.914 0.034 0.000 2.328 59 V HA 0.455 4.576 4.120 0.001 0.000 0.278 59 V C -0.232 175.876 176.094 0.023 0.000 1.021 59 V CA -0.677 61.640 62.300 0.027 0.000 0.838 59 V CB 0.973 32.815 31.823 0.032 0.000 0.999 59 V HN 0.907 nan 8.190 nan 0.000 0.447 60 N N 4.374 123.086 118.700 0.019 0.000 2.645 60 N HA 0.349 5.090 4.740 0.001 0.000 0.233 60 N C 0.869 176.386 175.510 0.013 0.000 1.058 60 N CA 1.225 54.285 53.050 0.017 0.000 0.942 60 N CB 1.171 39.669 38.487 0.018 0.000 1.210 60 N HN 0.918 nan 8.380 nan 0.000 0.512 61 G N 4.182 112.989 108.800 0.013 0.000 2.687 61 G HA2 -0.358 3.602 3.960 0.001 0.000 0.303 61 G HA3 -0.358 3.602 3.960 0.001 0.000 0.303 61 G C 0.428 175.333 174.900 0.007 0.000 1.209 61 G CA 0.342 45.448 45.100 0.009 0.000 0.968 61 G HN 0.620 nan 8.290 nan 0.000 0.549 62 N N 1.705 120.407 118.700 0.003 0.000 2.235 62 N HA 0.163 4.904 4.740 0.001 0.000 0.231 62 N C 0.046 175.552 175.510 -0.006 0.000 1.177 62 N CA 0.075 53.124 53.050 -0.001 0.000 0.874 62 N CB 0.029 38.513 38.487 -0.004 0.000 1.097 62 N HN 0.648 nan 8.380 nan 0.000 0.518 63 N N -0.076 118.623 118.700 -0.002 0.000 2.381 63 N HA 0.418 5.158 4.740 0.001 0.000 0.294 63 N C -1.123 174.385 175.510 -0.003 0.000 1.216 63 N CA -0.683 52.363 53.050 -0.006 0.000 0.803 63 N CB 2.183 40.672 38.487 0.003 0.000 1.372 63 N HN -0.056 nan 8.380 nan 0.000 0.500 64 L N 1.367 122.583 121.223 -0.011 0.000 2.357 64 L HA 0.546 4.886 4.340 0.001 0.000 0.273 64 L C -0.672 176.214 176.870 0.027 0.000 1.080 64 L CA -0.816 54.022 54.840 -0.004 0.000 0.803 64 L CB 1.452 43.484 42.059 -0.045 0.000 1.174 64 L HN 0.209 nan 8.230 nan 0.000 0.443 65 V N 3.514 123.451 119.914 0.038 0.000 2.443 65 V HA 0.348 4.468 4.120 0.001 0.000 0.293 65 V C -0.331 175.805 176.094 0.069 0.000 1.021 65 V CA -0.541 61.790 62.300 0.051 0.000 0.848 65 V CB 2.046 33.892 31.823 0.038 0.000 0.998 65 V HN 0.421 nan 8.190 nan 0.000 0.424 66 V N 5.002 124.979 119.914 0.104 0.000 2.380 66 V HA 0.486 4.607 4.120 0.001 0.000 0.286 66 V C 0.239 176.390 176.094 0.095 0.000 1.015 66 V CA -0.691 61.688 62.300 0.132 0.000 0.834 66 V CB 1.189 33.179 31.823 0.278 0.000 1.009 66 V HN 0.964 nan 8.190 nan 0.000 0.428 67 N N 4.254 122.991 118.700 0.063 0.000 2.758 67 N HA -0.207 4.533 4.740 0.001 0.000 0.248 67 N C 1.185 176.715 175.510 0.034 0.000 1.076 67 N CA 1.740 54.814 53.050 0.041 0.000 0.696 67 N CB -1.125 37.382 38.487 0.033 0.000 0.979 67 N HN 1.420 nan 8.380 nan 0.000 0.550 68 G N -1.470 107.351 108.800 0.036 0.000 2.383 68 G HA2 -0.362 3.598 3.960 0.001 0.000 0.229 68 G HA3 -0.362 3.598 3.960 0.001 0.000 0.229 68 G C -0.050 174.871 174.900 0.034 0.000 1.089 68 G CA 0.593 45.711 45.100 0.030 0.000 0.640 68 G HN 0.371 nan 8.290 nan 0.000 0.510 69 K N 1.929 122.355 120.400 0.042 0.000 2.368 69 K HA 0.383 4.704 4.320 0.001 0.000 0.282 69 K C 0.114 176.751 176.600 0.062 0.000 1.035 69 K CA -0.149 56.166 56.287 0.048 0.000 0.973 69 K CB 1.543 34.073 32.500 0.050 0.000 0.957 69 K HN 0.636 nan 8.250 nan 0.000 0.474 70 E N 3.170 123.400 120.200 0.050 0.000 2.249 70 E HA 0.221 4.572 4.350 0.001 0.000 0.280 70 E C -0.637 175.998 176.600 0.058 0.000 1.016 70 E CA -0.638 55.791 56.400 0.048 0.000 0.830 70 E CB 0.717 30.437 29.700 0.033 0.000 1.081 70 E HN 0.309 nan 8.360 nan 0.000 0.395 71 I N 5.277 125.881 120.570 0.056 0.000 2.362 71 I HA 0.240 4.411 4.170 0.001 0.000 0.289 71 I C -0.117 176.009 176.117 0.016 0.000 0.994 71 I CA -0.888 60.445 61.300 0.056 0.000 1.158 71 I CB 0.847 38.890 38.000 0.071 0.000 1.315 71 I HN 0.542 nan 8.210 nan 0.000 0.451 72 I N 6.784 127.370 120.570 0.027 0.000 2.556 72 I HA 0.051 4.221 4.170 0.001 0.000 0.284 72 I C 0.303 176.411 176.117 -0.016 0.000 1.114 72 I CA 0.309 61.616 61.300 0.011 0.000 1.418 72 I CB 0.718 38.735 38.000 0.028 0.000 1.394 72 I HN 0.179 nan 8.210 nan 0.000 0.552 73 V N 7.543 127.435 119.914 -0.037 0.000 2.384 73 V HA 0.435 4.556 4.120 0.001 0.000 0.287 73 V C 0.061 176.128 176.094 -0.045 0.000 1.020 73 V CA -0.909 61.353 62.300 -0.062 0.000 0.850 73 V CB 1.116 32.895 31.823 -0.073 0.000 0.987 73 V HN 0.630 nan 8.190 nan 0.000 0.436 74 K N 2.907 123.280 120.400 -0.046 0.000 2.281 74 K HA 0.851 5.172 4.320 0.001 0.000 0.242 74 K C -0.038 176.543 176.600 -0.030 0.000 0.971 74 K CA -0.706 55.547 56.287 -0.056 0.000 0.834 74 K CB 2.300 34.734 32.500 -0.111 0.000 1.181 74 K HN 0.636 nan 8.250 nan 0.000 0.435 75 A N 1.630 124.432 122.820 -0.029 0.000 2.749 75 A HA 0.131 4.451 4.320 0.001 0.000 0.299 75 A C -0.557 177.026 177.584 -0.002 0.000 1.105 75 A CA -0.376 51.660 52.037 -0.002 0.000 0.987 75 A CB 0.133 19.134 19.000 0.001 0.000 1.180 75 A HN 0.515 nan 8.150 nan 0.000 0.528 76 E N 0.809 120.998 120.200 -0.019 0.000 2.257 76 E HA 0.186 4.536 4.350 0.001 0.000 0.278 76 E C 0.544 177.165 176.600 0.034 0.000 1.049 76 E CA -0.347 56.039 56.400 -0.023 0.000 0.876 76 E CB 0.831 30.477 29.700 -0.089 0.000 1.035 76 E HN 0.242 nan 8.360 nan 0.000 0.419 77 R N 1.279 121.804 120.500 0.042 0.000 2.119 77 R HA -0.019 4.321 4.340 0.001 0.000 0.222 77 R C 0.205 176.564 176.300 0.098 0.000 1.088 77 R CA 0.598 56.757 56.100 0.097 0.000 0.984 77 R CB 0.227 30.575 30.300 0.079 0.000 0.884 77 R HN 0.439 nan 8.270 nan 0.000 0.447 78 D N 0.979 121.379 120.400 -0.000 0.000 2.329 78 D HA 0.114 4.754 4.640 0.001 0.000 0.232 78 D C -1.645 174.552 176.300 -0.171 0.000 1.088 78 D CA -2.262 51.686 54.000 -0.086 0.000 0.835 78 D CB 1.860 42.614 40.800 -0.077 0.000 1.078 78 D HN -0.076 nan 8.370 nan 0.000 0.495 79 P HA -0.156 nan 4.420 nan 0.000 0.219 79 P C 0.755 177.878 177.300 -0.295 0.000 1.146 79 P CA 0.979 63.859 63.100 -0.368 0.000 0.808 79 P CB 0.530 31.766 31.700 -0.773 0.000 0.779 80 E N 0.217 120.268 120.200 -0.247 0.000 2.153 80 E HA -0.161 4.189 4.350 0.001 0.000 0.194 80 E C 1.226 177.735 176.600 -0.152 0.000 0.988 80 E CA 1.118 57.416 56.400 -0.169 0.000 0.811 80 E CB -0.666 28.955 29.700 -0.132 0.000 0.746 80 E HN 0.546 nan 8.360 nan 0.000 0.466 81 N N 0.311 118.913 118.700 -0.163 0.000 2.383 81 N HA 0.067 4.807 4.740 0.001 0.000 0.192 81 N C 1.308 176.678 175.510 -0.233 0.000 1.141 81 N CA -0.095 52.860 53.050 -0.158 0.000 0.851 81 N CB 0.221 38.635 38.487 -0.122 0.000 0.976 81 N HN 0.051 nan 8.380 nan 0.000 0.465 82 L N 0.727 121.747 121.223 -0.338 0.000 2.201 82 L HA 0.004 4.344 4.340 0.001 0.000 0.212 82 L C 0.988 177.450 176.870 -0.680 0.000 1.105 82 L CA 0.162 54.626 54.840 -0.628 0.000 0.775 82 L CB -0.431 41.059 42.059 -0.948 0.000 0.913 82 L HN 0.200 nan 8.230 nan 0.000 0.440 83 A N -0.958 121.619 122.820 -0.406 0.000 2.610 83 A HA -0.236 4.085 4.320 0.001 0.000 0.299 83 A C 0.756 178.257 177.584 -0.138 0.000 1.487 83 A CA 0.919 52.828 52.037 -0.214 0.000 0.743 83 A CB -2.305 16.601 19.000 -0.157 0.000 1.070 83 A HN 0.629 nan 8.150 nan 0.000 0.439 84 W N -0.611 120.707 121.300 0.030 0.000 2.363 84 W HA 0.050 4.710 4.660 0.000 0.000 0.296 84 W C 2.267 178.798 176.519 0.019 0.000 1.212 84 W CA 1.057 58.421 57.345 0.032 0.000 1.260 84 W CB -0.399 29.092 29.460 0.052 0.000 1.131 84 W HN 0.708 nan 8.180 nan 0.000 0.530 85 G N 0.310 109.254 108.800 0.240 0.000 2.440 85 G HA2 -0.339 3.621 3.960 0.001 0.000 0.218 85 G HA3 -0.339 3.621 3.960 0.001 0.000 0.218 85 G C 1.302 176.259 174.900 0.095 0.000 1.154 85 G CA 1.239 46.422 45.100 0.138 0.000 0.767 85 G HN 0.377 nan 8.290 nan 0.000 0.552 86 E N 0.565 120.806 120.200 0.068 0.000 2.130 86 E HA -0.164 4.186 4.350 0.001 0.000 0.196 86 E C 2.311 178.941 176.600 0.050 0.000 0.998 86 E CA 1.379 57.801 56.400 0.037 0.000 0.806 86 E CB -0.218 29.483 29.700 0.003 0.000 0.738 86 E HN 0.683 nan 8.360 nan 0.000 0.459 87 I N -4.637 115.983 120.570 0.084 0.000 3.956 87 I HA 0.410 4.580 4.170 0.001 0.000 0.333 87 I C 1.277 177.454 176.117 0.101 0.000 1.302 87 I CA 0.492 61.846 61.300 0.090 0.000 1.122 87 I CB 0.637 38.703 38.000 0.109 0.000 1.013 87 I HN 0.205 nan 8.210 nan 0.000 0.405 88 G N 1.822 110.685 108.800 0.106 0.000 2.157 88 G HA2 -0.227 3.733 3.960 0.001 0.000 0.248 88 G HA3 -0.227 3.733 3.960 0.001 0.000 0.248 88 G C 0.227 175.175 174.900 0.079 0.000 0.979 88 G CA 0.111 45.260 45.100 0.081 0.000 0.650 88 G HN 0.264 nan 8.290 nan 0.000 0.529 89 V N 1.781 121.771 119.914 0.126 0.000 2.458 89 V HA 0.145 4.265 4.120 0.001 0.000 0.287 89 V C 1.340 177.425 176.094 -0.016 0.000 1.009 89 V CA 0.887 63.213 62.300 0.044 0.000 1.091 89 V CB 0.948 32.800 31.823 0.050 0.000 0.960 89 V HN 0.330 nan 8.190 nan 0.000 0.476 90 D N 3.887 124.258 120.400 -0.049 0.000 2.197 90 D HA 0.153 4.793 4.640 0.001 0.000 0.212 90 D C 0.587 176.831 176.300 -0.093 0.000 0.963 90 D CA 1.137 55.111 54.000 -0.045 0.000 0.864 90 D CB 0.445 41.228 40.800 -0.028 0.000 1.009 90 D HN 0.460 nan 8.370 nan 0.000 0.479 91 I N 1.307 121.792 120.570 -0.142 0.000 2.404 91 I HA 0.226 4.396 4.170 0.001 0.000 0.293 91 I C -0.582 175.343 176.117 -0.320 0.000 0.992 91 I CA -0.759 60.434 61.300 -0.178 0.000 1.149 91 I CB 2.721 40.645 38.000 -0.127 0.000 1.315 91 I HN -0.356 nan 8.210 nan 0.000 0.446 92 V N 6.851 126.525 119.914 -0.399 0.000 2.459 92 V HA 0.344 4.464 4.120 0.001 0.000 0.295 92 V C -0.071 175.795 176.094 -0.381 0.000 1.029 92 V CA -0.729 61.207 62.300 -0.608 0.000 0.874 92 V CB 2.213 33.452 31.823 -0.974 0.000 0.985 92 V HN 0.381 nan 8.190 nan 0.000 0.438 93 V N 3.799 123.536 119.914 -0.296 0.000 2.333 93 V HA 0.334 4.454 4.120 0.001 0.000 0.274 93 V C 0.082 176.123 176.094 -0.089 0.000 1.028 93 V CA -0.493 61.728 62.300 -0.133 0.000 0.851 93 V CB 1.444 33.236 31.823 -0.051 0.000 1.000 93 V HN 0.910 nan 8.190 nan 0.000 0.456 94 E N 4.132 124.310 120.200 -0.037 0.000 1.963 94 E HA 0.280 4.630 4.350 0.001 0.000 0.274 94 E C 0.419 177.104 176.600 0.142 0.000 1.061 94 E CA -0.206 56.246 56.400 0.086 0.000 0.847 94 E CB 0.640 30.434 29.700 0.158 0.000 1.083 94 E HN 0.652 nan 8.360 nan 0.000 0.402 95 S N 1.388 117.183 115.700 0.158 0.000 2.751 95 S HA 0.062 4.532 4.470 0.001 0.000 0.247 95 S C 0.959 175.634 174.600 0.126 0.000 1.103 95 S CA 0.002 58.288 58.200 0.144 0.000 1.090 95 S CB -0.076 63.216 63.200 0.153 0.000 0.928 95 S HN 0.433 nan 8.310 nan 0.000 0.502 96 T N -2.321 112.301 114.554 0.112 0.000 3.009 96 T HA 0.431 4.781 4.350 0.001 0.000 0.258 96 T C 1.837 176.504 174.700 -0.054 0.000 1.063 96 T CA 0.992 63.111 62.100 0.032 0.000 1.139 96 T CB -0.515 68.329 68.868 -0.041 0.000 0.890 96 T HN 1.317 nan 8.240 nan 0.000 0.471 97 G N 2.199 110.964 108.800 -0.058 0.000 2.195 97 G HA2 -0.274 3.686 3.960 0.001 0.000 0.246 97 G HA3 -0.274 3.686 3.960 0.001 0.000 0.246 97 G C 1.083 175.884 174.900 -0.165 0.000 0.984 97 G CA 0.211 45.269 45.100 -0.070 0.000 0.633 97 G HN 0.617 nan 8.290 nan 0.000 0.525 98 R N -0.585 119.685 120.500 -0.384 0.000 2.334 98 R HA 0.370 4.710 4.340 0.001 0.000 0.212 98 R C 0.175 176.096 176.300 -0.631 0.000 0.897 98 R CA 0.297 56.044 56.100 -0.588 0.000 1.056 98 R CB 0.217 30.025 30.300 -0.820 0.000 1.046 98 R HN 0.374 nan 8.270 nan 0.000 0.513 99 F N 1.624 121.625 119.950 0.084 0.000 2.627 99 F HA 0.237 4.764 4.527 0.000 0.000 0.329 99 F C 1.210 177.067 175.800 0.093 0.000 1.378 99 F CA -1.016 57.039 58.000 0.092 0.000 1.134 99 F CB 0.757 39.834 39.000 0.128 0.000 1.229 99 F HN -0.111 nan 8.300 nan 0.000 0.537 100 T N -3.369 111.287 114.554 0.169 0.000 3.081 100 T HA 0.128 4.478 4.350 0.001 0.000 0.255 100 T C 0.742 175.513 174.700 0.119 0.000 1.113 100 T CA 0.106 62.282 62.100 0.127 0.000 1.082 100 T CB 0.021 68.932 68.868 0.071 0.000 0.939 100 T HN 0.109 nan 8.240 nan 0.000 0.506 101 K N 1.592 122.070 120.400 0.131 0.000 2.234 101 K HA 0.325 4.645 4.320 0.001 0.000 0.282 101 K C 1.232 177.899 176.600 0.112 0.000 1.039 101 K CA -0.680 55.670 56.287 0.104 0.000 0.928 101 K CB 1.187 33.744 32.500 0.094 0.000 1.039 101 K HN -0.011 nan 8.250 nan 0.000 0.470 102 R N 2.626 123.179 120.500 0.088 0.000 2.133 102 R HA -0.213 4.127 4.340 0.001 0.000 0.247 102 R C 1.218 177.564 176.300 0.077 0.000 1.151 102 R CA 1.867 58.019 56.100 0.085 0.000 0.971 102 R CB 0.120 30.462 30.300 0.070 0.000 0.866 102 R HN 0.677 nan 8.270 nan 0.000 0.447 103 E N 0.379 120.619 120.200 0.066 0.000 2.118 103 E HA -0.203 4.147 4.350 0.001 0.000 0.195 103 E C 1.198 177.816 176.600 0.030 0.000 0.992 103 E CA 1.337 57.765 56.400 0.046 0.000 0.804 103 E CB -0.309 29.417 29.700 0.044 0.000 0.741 103 E HN 0.550 nan 8.360 nan 0.000 0.458 104 D N 0.953 121.390 120.400 0.062 0.000 2.259 104 D HA 0.104 4.744 4.640 0.001 0.000 0.216 104 D C 2.010 178.291 176.300 -0.031 0.000 0.961 104 D CA 1.024 55.026 54.000 0.002 0.000 0.878 104 D CB -0.056 40.864 40.800 0.200 0.000 1.009 104 D HN 0.187 nan 8.370 nan 0.000 0.490 105 A N 1.765 124.665 122.820 0.133 0.000 1.908 105 A HA -0.121 4.199 4.320 0.001 0.000 0.218 105 A C 2.297 179.995 177.584 0.190 0.000 1.181 105 A CA 2.119 54.291 52.037 0.225 0.000 0.627 105 A CB -0.639 18.489 19.000 0.214 0.000 0.818 105 A HN 0.242 nan 8.150 nan 0.000 0.445 106 A N -0.540 122.342 122.820 0.104 0.000 2.172 106 A HA -0.058 4.263 4.320 0.001 0.000 0.216 106 A C 1.906 179.514 177.584 0.040 0.000 1.154 106 A CA 1.407 53.498 52.037 0.091 0.000 0.701 106 A CB -0.402 18.642 19.000 0.074 0.000 0.789 106 A HN 0.586 nan 8.150 nan 0.000 0.465 107 K N -0.729 119.632 120.400 -0.064 0.000 2.280 107 K HA -0.148 4.173 4.320 0.001 0.000 0.202 107 K C 1.594 178.137 176.600 -0.095 0.000 1.047 107 K CA 1.228 57.430 56.287 -0.142 0.000 0.942 107 K CB -0.262 32.058 32.500 -0.300 0.000 0.739 107 K HN 0.608 nan 8.250 nan 0.000 0.457 108 H N 0.712 119.845 119.070 0.104 0.000 2.389 108 H HA -0.040 4.517 4.556 0.001 0.000 0.299 108 H C 2.175 177.621 175.328 0.197 0.000 1.081 108 H CA 1.057 57.249 56.048 0.241 0.000 1.345 108 H CB -0.089 29.772 29.762 0.165 0.000 1.393 108 H HN 0.137 nan 8.280 nan 0.000 0.520 109 L N 0.622 121.974 121.223 0.215 0.000 2.046 109 L HA -0.163 4.178 4.340 0.001 0.000 0.208 109 L C 2.407 179.337 176.870 0.100 0.000 1.077 109 L CA 1.265 56.183 54.840 0.131 0.000 0.747 109 L CB -0.352 41.760 42.059 0.087 0.000 0.896 109 L HN 0.268 nan 8.230 nan 0.000 0.432 110 E N 0.312 120.556 120.200 0.073 0.000 2.110 110 E HA -0.178 4.173 4.350 0.001 0.000 0.193 110 E C 2.002 178.633 176.600 0.051 0.000 0.988 110 E CA 1.072 57.495 56.400 0.038 0.000 0.804 110 E CB -0.163 29.540 29.700 0.006 0.000 0.745 110 E HN 0.474 nan 8.360 nan 0.000 0.458 111 A N 0.124 122.999 122.820 0.091 0.000 2.252 111 A HA 0.231 4.552 4.320 0.001 0.000 0.207 111 A C 1.641 179.317 177.584 0.154 0.000 1.194 111 A CA 0.921 53.007 52.037 0.083 0.000 0.809 111 A CB -0.289 18.733 19.000 0.037 0.000 0.814 111 A HN 0.371 nan 8.150 nan 0.000 0.482 112 G N -2.435 106.465 108.800 0.166 0.000 2.231 112 G HA2 0.151 4.112 3.960 0.001 0.000 0.206 112 G HA3 0.151 4.112 3.960 0.001 0.000 0.206 112 G C 0.489 175.494 174.900 0.174 0.000 0.996 112 G CA 0.069 45.263 45.100 0.156 0.000 0.645 112 G HN 1.477 nan 8.290 nan 0.000 0.498 113 A N 0.111 123.063 122.820 0.220 0.000 2.366 113 A HA 0.734 5.054 4.320 0.001 0.000 0.249 113 A C 1.195 178.807 177.584 0.047 0.000 1.084 113 A CA 1.079 53.169 52.037 0.087 0.000 0.794 113 A CB 0.458 19.425 19.000 -0.054 0.000 1.034 113 A HN 0.289 nan 8.150 nan 0.000 0.491 114 K N -0.297 120.112 120.400 0.014 0.000 2.202 114 K HA 0.093 4.414 4.320 0.001 0.000 0.201 114 K C -0.034 176.602 176.600 0.060 0.000 1.051 114 K CA 0.807 57.109 56.287 0.024 0.000 0.977 114 K CB 0.112 32.628 32.500 0.026 0.000 0.792 114 K HN 0.506 nan 8.250 nan 0.000 0.469 115 K N 0.692 121.116 120.400 0.040 0.000 2.482 115 K HA 0.434 4.755 4.320 0.001 0.000 0.257 115 K C -1.117 175.482 176.600 -0.001 0.000 0.969 115 K CA -0.754 55.578 56.287 0.075 0.000 0.842 115 K CB 2.685 35.230 32.500 0.075 0.000 1.359 115 K HN -0.268 nan 8.250 nan 0.000 0.441 116 V N 2.364 122.295 119.914 0.029 0.000 2.638 116 V HA 0.508 4.628 4.120 0.001 0.000 0.306 116 V C -0.392 175.697 176.094 -0.009 0.000 1.052 116 V CA -0.840 61.446 62.300 -0.025 0.000 0.885 116 V CB 2.006 33.860 31.823 0.051 0.000 0.999 116 V HN 0.599 nan 8.190 nan 0.000 0.424 117 I N 5.312 125.852 120.570 -0.050 0.000 2.355 117 I HA 0.473 4.644 4.170 0.001 0.000 0.288 117 I C -0.565 175.559 176.117 0.012 0.000 0.999 117 I CA -0.354 60.931 61.300 -0.025 0.000 1.163 117 I CB 1.622 39.587 38.000 -0.058 0.000 1.316 117 I HN 0.448 nan 8.210 nan 0.000 0.454 118 I N 5.528 126.129 120.570 0.052 0.000 2.315 118 I HA 0.121 4.292 4.170 0.001 0.000 0.291 118 I C 0.826 177.019 176.117 0.126 0.000 1.006 118 I CA -0.222 61.135 61.300 0.096 0.000 1.265 118 I CB 1.417 39.481 38.000 0.106 0.000 1.387 118 I HN 0.592 nan 8.210 nan 0.000 0.475 119 S N 5.071 120.873 115.700 0.170 0.000 3.324 119 S HA 0.680 5.150 4.470 0.001 0.000 0.229 119 S C 0.072 174.820 174.600 0.246 0.000 1.417 119 S CA -0.413 57.977 58.200 0.317 0.000 1.211 119 S CB -0.287 63.129 63.200 0.360 0.000 1.157 119 S HN 0.793 nan 8.310 nan 0.000 0.491 120 A N 0.683 123.614 122.820 0.185 0.000 2.452 120 A HA 0.714 5.034 4.320 0.001 0.000 0.294 120 A C -3.322 174.312 177.584 0.082 0.000 1.010 120 A CA -1.343 50.746 52.037 0.086 0.000 0.613 120 A CB -0.136 18.891 19.000 0.044 0.000 1.363 120 A HN 0.318 nan 8.150 nan 0.000 0.463 121 P HA 0.478 nan 4.420 nan 0.000 0.274 121 P C -1.006 176.320 177.300 0.042 0.000 1.264 121 P CA 0.255 63.377 63.100 0.037 0.000 0.795 121 P CB 0.306 32.016 31.700 0.017 0.000 1.064 122 K N 1.241 121.668 120.400 0.045 0.000 2.553 122 K HA 0.358 4.678 4.320 0.001 0.000 0.250 122 K C -0.655 175.970 176.600 0.041 0.000 0.953 122 K CA -0.546 55.763 56.287 0.037 0.000 0.800 122 K CB 0.647 33.170 32.500 0.039 0.000 1.243 122 K HN 0.298 nan 8.250 nan 0.000 0.435 123 N N 0.939 119.658 118.700 0.031 0.000 2.741 123 N HA -0.179 4.561 4.740 0.001 0.000 0.250 123 N C -0.292 175.241 175.510 0.038 0.000 1.115 123 N CA 1.173 54.243 53.050 0.033 0.000 0.724 123 N CB -0.746 37.764 38.487 0.039 0.000 1.090 123 N HN 0.853 nan 8.380 nan 0.000 0.558 124 E N 0.878 121.097 120.200 0.032 0.000 2.392 124 E HA 0.106 4.456 4.350 0.001 0.000 0.259 124 E C 0.335 176.938 176.600 0.005 0.000 1.108 124 E CA -0.026 56.393 56.400 0.031 0.000 0.916 124 E CB 0.822 30.537 29.700 0.025 0.000 0.989 124 E HN -0.053 nan 8.360 nan 0.000 0.432 125 D N 0.997 121.398 120.400 0.001 0.000 2.117 125 D HA 0.106 4.746 4.640 0.001 0.000 0.198 125 D C 0.604 176.780 176.300 -0.207 0.000 0.982 125 D CA 1.116 55.093 54.000 -0.039 0.000 0.828 125 D CB 0.283 41.095 40.800 0.020 0.000 0.967 125 D HN 0.436 nan 8.370 nan 0.000 0.464 126 I N -0.696 119.742 120.570 -0.220 0.000 2.842 126 I HA 0.097 4.267 4.170 0.001 0.000 0.297 126 I C -1.405 174.640 176.117 -0.120 0.000 1.380 126 I CA -0.291 60.845 61.300 -0.275 0.000 1.018 126 I CB 2.409 40.046 38.000 -0.604 0.000 1.311 126 I HN -0.312 nan 8.210 nan 0.000 0.439 127 T N 7.127 121.629 114.554 -0.087 0.000 2.771 127 T HA 0.633 4.984 4.350 0.001 0.000 0.281 127 T C -0.455 174.217 174.700 -0.047 0.000 0.982 127 T CA -0.224 61.850 62.100 -0.044 0.000 0.978 127 T CB 0.859 69.710 68.868 -0.028 0.000 0.930 127 T HN 0.259 nan 8.240 nan 0.000 0.447 128 I N 2.656 123.200 120.570 -0.043 0.000 2.608 128 I HA 0.508 4.679 4.170 0.001 0.000 0.295 128 I C -0.771 175.308 176.117 -0.063 0.000 1.049 128 I CA -1.154 60.112 61.300 -0.057 0.000 1.063 128 I CB 2.355 40.311 38.000 -0.072 0.000 1.248 128 I HN 0.244 nan 8.210 nan 0.000 0.424 129 V N 6.351 126.223 119.914 -0.070 0.000 2.349 129 V HA 0.311 4.431 4.120 0.001 0.000 0.284 129 V C 0.308 176.344 176.094 -0.096 0.000 1.014 129 V CA -0.728 61.531 62.300 -0.068 0.000 0.826 129 V CB 1.447 33.239 31.823 -0.053 0.000 1.009 129 V HN 0.614 nan 8.190 nan 0.000 0.431 130 M N 3.217 122.744 119.600 -0.120 0.000 2.248 130 M HA 0.173 4.654 4.480 0.001 0.000 0.343 130 M C 1.512 177.750 176.300 -0.103 0.000 1.243 130 M CA 1.585 56.795 55.300 -0.151 0.000 1.025 130 M CB -0.462 32.051 32.600 -0.145 0.000 1.759 130 M HN 1.041 nan 8.290 nan 0.000 0.452 131 G N 2.442 111.175 108.800 -0.112 0.000 2.225 131 G HA2 -0.209 3.751 3.960 0.001 0.000 0.254 131 G HA3 -0.209 3.751 3.960 0.001 0.000 0.254 131 G C 0.546 175.415 174.900 -0.053 0.000 0.988 131 G CA 0.322 45.383 45.100 -0.065 0.000 0.625 131 G HN 0.544 nan 8.290 nan 0.000 0.527 132 V N 0.806 120.680 119.914 -0.065 0.000 2.870 132 V HA 0.231 4.352 4.120 0.001 0.000 0.232 132 V C 1.508 177.572 176.094 -0.050 0.000 1.161 132 V CA 1.714 63.984 62.300 -0.051 0.000 1.204 132 V CB 0.228 32.018 31.823 -0.054 0.000 1.003 132 V HN 0.673 nan 8.190 nan 0.000 0.499 133 N N 0.490 119.154 118.700 -0.061 0.000 2.305 133 N HA -0.021 4.720 4.740 0.001 0.000 0.248 133 N C 1.385 176.868 175.510 -0.044 0.000 1.290 133 N CA 0.029 53.057 53.050 -0.038 0.000 0.873 133 N CB -0.001 38.472 38.487 -0.024 0.000 1.261 133 N HN 0.513 nan 8.380 nan 0.000 0.504 134 Q N 1.372 121.094 119.800 -0.129 0.000 2.234 134 Q HA -0.200 4.141 4.340 0.001 0.000 0.206 134 Q C 0.463 176.447 176.000 -0.027 0.000 0.980 134 Q CA 1.762 57.429 55.803 -0.226 0.000 0.869 134 Q CB -0.551 27.801 28.738 -0.643 0.000 0.912 134 Q HN 0.502 nan 8.270 nan 0.000 0.436 135 D N 0.678 121.096 120.400 0.030 0.000 2.350 135 D HA -0.141 4.499 4.640 0.001 0.000 0.216 135 D C 1.037 177.439 176.300 0.170 0.000 0.968 135 D CA 0.596 54.690 54.000 0.156 0.000 0.894 135 D CB -0.094 40.764 40.800 0.097 0.000 0.909 135 D HN 0.149 nan 8.370 nan 0.000 0.520 136 K N -0.183 120.308 120.400 0.153 0.000 2.487 136 K HA -0.015 4.305 4.320 0.001 0.000 0.192 136 K C 0.677 177.449 176.600 0.287 0.000 1.027 136 K CA -0.326 56.059 56.287 0.164 0.000 1.054 136 K CB -0.322 32.249 32.500 0.119 0.000 0.824 136 K HN 0.330 nan 8.250 nan 0.000 0.510 137 Y N 3.034 123.463 120.300 0.216 0.000 2.183 137 Y HA 0.004 4.554 4.550 0.000 0.000 0.380 137 Y C -1.353 174.630 175.900 0.139 0.000 1.308 137 Y CA -0.470 57.824 58.100 0.324 0.000 1.813 137 Y CB 0.333 38.985 38.460 0.321 0.000 1.584 137 Y HN -0.088 nan 8.280 nan 0.000 0.665 138 P HA 0.081 nan 4.420 nan 0.000 0.501 138 P C 0.065 177.221 177.300 -0.240 0.000 1.067 138 P CA 0.399 63.157 63.100 -0.570 0.000 2.185 138 P CB 0.995 32.548 31.700 -0.245 0.000 1.236 139 K N 0.403 120.663 120.400 -0.233 0.000 2.314 139 K HA 0.306 4.627 4.320 0.001 0.000 0.198 139 K C 1.685 178.225 176.600 -0.101 0.000 1.045 139 K CA 1.105 57.357 56.287 -0.058 0.000 0.988 139 K CB -0.509 31.956 32.500 -0.058 0.000 0.783 139 K HN 0.013 nan 8.250 nan 0.000 0.484 140 A N 1.509 124.099 122.820 -0.383 0.000 1.920 140 A HA 0.074 4.394 4.320 0.001 0.000 0.209 140 A C 0.346 177.584 177.584 -0.576 0.000 1.229 140 A CA -0.054 51.747 52.037 -0.394 0.000 0.671 140 A CB -0.527 18.248 19.000 -0.374 0.000 0.886 140 A HN 0.425 nan 8.150 nan 0.000 0.461 141 H N 0.316 119.054 119.070 -0.554 0.000 2.934 141 H HA 0.295 4.851 4.556 0.001 0.000 0.273 141 H C 0.191 175.321 175.328 -0.330 0.000 1.121 141 H CA -0.386 55.453 56.048 -0.348 0.000 1.451 141 H CB 0.382 30.107 29.762 -0.062 0.000 1.469 141 H HN 0.507 nan 8.280 nan 0.000 0.476 142 H N 1.754 120.963 119.070 0.231 0.000 3.017 142 H HA 0.131 4.688 4.556 0.000 0.000 0.255 142 H C 0.092 175.499 175.328 0.132 0.000 0.990 142 H CA 0.178 56.327 56.048 0.168 0.000 1.205 142 H CB 1.046 30.874 29.762 0.111 0.000 1.460 142 H HN 0.276 nan 8.280 nan 0.000 0.478 143 V N 3.324 123.350 119.914 0.187 0.000 2.284 143 V HA 0.247 4.367 4.120 0.001 0.000 0.274 143 V C -0.317 175.825 176.094 0.080 0.000 1.023 143 V CA -0.390 61.988 62.300 0.130 0.000 0.808 143 V CB 0.801 32.699 31.823 0.125 0.000 1.035 143 V HN 0.060 nan 8.190 nan 0.000 0.445 144 I N 3.232 123.844 120.570 0.069 0.000 2.437 144 I HA 0.528 4.698 4.170 0.001 0.000 0.298 144 I C 0.420 176.551 176.117 0.022 0.000 0.984 144 I CA 0.093 61.411 61.300 0.029 0.000 1.214 144 I CB 2.018 40.028 38.000 0.017 0.000 1.365 144 I HN 0.513 nan 8.210 nan 0.000 0.469 145 S N 3.718 119.425 115.700 0.011 0.000 2.472 145 S HA 0.309 4.780 4.470 0.001 0.000 0.303 145 S C 0.350 174.962 174.600 0.020 0.000 1.099 145 S CA -0.680 57.539 58.200 0.032 0.000 1.077 145 S CB 0.805 64.026 63.200 0.036 0.000 1.031 145 S HN 0.759 nan 8.310 nan 0.000 0.487 146 N N 2.934 121.662 118.700 0.047 0.000 2.322 146 N HA 0.244 4.984 4.740 0.001 0.000 0.194 146 N C 0.665 176.243 175.510 0.114 0.000 1.126 146 N CA 0.528 53.586 53.050 0.013 0.000 0.845 146 N CB -0.149 38.280 38.487 -0.097 0.000 0.976 146 N HN 0.917 nan 8.380 nan 0.000 0.475 147 A N 0.313 123.210 122.820 0.128 0.000 6.086 147 A HA -0.222 4.098 4.320 0.001 0.000 0.252 147 A C 0.133 177.841 177.584 0.207 0.000 2.197 147 A CA 0.565 52.676 52.037 0.124 0.000 0.706 147 A CB -1.879 17.164 19.000 0.072 0.000 1.023 147 A HN 0.564 nan 8.150 nan 0.000 0.358 148 S N -1.267 114.507 115.700 0.123 0.000 2.690 148 S HA 0.517 4.987 4.470 0.001 0.000 0.291 148 S C 1.452 176.098 174.600 0.078 0.000 1.138 148 S CA 0.146 58.366 58.200 0.032 0.000 1.013 148 S CB 0.956 64.148 63.200 -0.014 0.000 1.053 148 S HN 2.379 nan 8.310 nan 0.000 0.539 149 C N 0.189 119.439 119.300 -0.084 0.000 2.413 149 C HA -0.050 4.411 4.460 0.001 0.000 0.276 149 C C 2.512 177.548 174.990 0.076 0.000 1.248 149 C CA 1.251 60.348 59.018 0.131 0.000 1.742 149 C CB -2.338 25.509 27.740 0.179 0.000 2.017 149 C HN 0.910 nan 8.230 nan 0.000 0.481 150 T N 1.340 115.927 114.554 0.055 0.000 2.708 150 T HA -0.137 4.214 4.350 0.001 0.000 0.266 150 T C 1.857 176.442 174.700 -0.192 0.000 1.037 150 T CA 2.396 64.414 62.100 -0.137 0.000 1.146 150 T CB -0.781 68.109 68.868 0.036 0.000 0.865 150 T HN 0.692 nan 8.240 nan 0.000 0.435 151 T N 2.110 116.614 114.554 -0.083 0.000 2.788 151 T HA -0.085 4.266 4.350 0.001 0.000 0.268 151 T C 1.939 176.586 174.700 -0.089 0.000 1.044 151 T CA 1.245 63.294 62.100 -0.085 0.000 1.139 151 T CB -0.474 68.372 68.868 -0.036 0.000 0.867 151 T HN 0.393 nan 8.240 nan 0.000 0.454 152 N N -0.045 118.637 118.700 -0.031 0.000 2.381 152 N HA -0.043 4.697 4.740 0.001 0.000 0.182 152 N C 1.931 177.400 175.510 -0.068 0.000 1.025 152 N CA 0.670 53.716 53.050 -0.007 0.000 0.888 152 N CB -0.257 38.297 38.487 0.112 0.000 0.965 152 N HN 0.410 nan 8.380 nan 0.000 0.438 153 C N -0.638 118.535 119.300 -0.211 0.000 2.522 153 C HA 0.201 4.661 4.460 0.001 0.000 0.280 153 C C 2.356 177.296 174.990 -0.083 0.000 1.303 153 C CA 0.025 58.905 59.018 -0.229 0.000 1.709 153 C CB -1.030 26.249 27.740 -0.768 0.000 2.071 153 C HN 0.422 nan 8.230 nan 0.000 0.492 154 L N 2.253 123.328 121.223 -0.247 0.000 2.023 154 L HA 0.177 4.517 4.340 0.001 0.000 0.205 154 L C 2.749 179.243 176.870 -0.626 0.000 1.073 154 L CA 2.570 57.084 54.840 -0.545 0.000 0.745 154 L CB -1.258 40.564 42.059 -0.395 0.000 0.900 154 L HN 0.383 nan 8.230 nan 0.000 0.435 155 A N 0.193 122.819 122.820 -0.323 0.000 1.896 155 A HA -0.224 4.096 4.320 0.001 0.000 0.220 155 A C 0.171 177.646 177.584 -0.180 0.000 1.206 155 A CA 2.537 54.435 52.037 -0.231 0.000 0.647 155 A CB -2.263 16.654 19.000 -0.138 0.000 0.828 155 A HN 0.449 nan 8.150 nan 0.000 0.455 156 P HA -0.171 nan 4.420 nan 0.000 0.216 156 P C 1.408 178.752 177.300 0.074 0.000 1.153 156 P CA 1.652 64.756 63.100 0.007 0.000 0.858 156 P CB -0.208 31.532 31.700 0.065 0.000 0.789 157 F N -1.883 118.070 119.950 0.006 0.000 2.569 157 F HA 0.409 4.936 4.527 0.001 0.000 0.295 157 F C 1.957 177.781 175.800 0.040 0.000 1.115 157 F CA 0.392 58.411 58.000 0.031 0.000 1.450 157 F CB -1.330 37.692 39.000 0.037 0.000 1.107 157 F HN -0.201 nan 8.300 nan 0.000 0.563 158 A N 1.679 124.270 122.820 -0.383 0.000 1.930 158 A HA -0.157 4.163 4.320 0.001 0.000 0.217 158 A C 2.418 179.980 177.584 -0.037 0.000 1.175 158 A CA 1.710 53.605 52.037 -0.238 0.000 0.627 158 A CB -0.794 18.010 19.000 -0.328 0.000 0.815 158 A HN 0.492 nan 8.150 nan 0.000 0.443 159 K N -0.032 120.345 120.400 -0.038 0.000 2.009 159 K HA -0.136 4.184 4.320 0.001 0.000 0.210 159 K C 1.827 178.467 176.600 0.068 0.000 1.049 159 K CA 1.987 58.285 56.287 0.020 0.000 0.929 159 K CB -0.420 32.079 32.500 -0.002 0.000 0.714 159 K HN 0.202 nan 8.250 nan 0.000 0.440 160 V N 2.044 122.004 119.914 0.077 0.000 2.287 160 V HA -0.269 3.852 4.120 0.001 0.000 0.248 160 V C 2.468 178.598 176.094 0.060 0.000 1.053 160 V CA 1.756 64.095 62.300 0.066 0.000 1.027 160 V CB -0.409 31.483 31.823 0.116 0.000 0.646 160 V HN 0.336 nan 8.190 nan 0.000 0.447 161 L N -0.873 120.464 121.223 0.190 0.000 2.046 161 L HA -0.229 4.111 4.340 0.001 0.000 0.208 161 L C 2.594 179.566 176.870 0.170 0.000 1.077 161 L CA 2.026 57.050 54.840 0.307 0.000 0.747 161 L CB -0.786 41.490 42.059 0.361 0.000 0.896 161 L HN 0.415 nan 8.230 nan 0.000 0.432 162 H N 0.458 119.548 119.070 0.034 0.000 2.293 162 H HA -0.183 4.373 4.556 0.001 0.000 0.300 162 H C 2.184 177.470 175.328 -0.069 0.000 1.082 162 H CA 2.029 58.074 56.048 -0.004 0.000 1.308 162 H CB 0.060 29.813 29.762 -0.015 0.000 1.375 162 H HN 0.274 nan 8.280 nan 0.000 0.495 163 E N -0.445 119.707 120.200 -0.079 0.000 2.118 163 E HA -0.204 4.147 4.350 0.001 0.000 0.195 163 E C 2.151 178.574 176.600 -0.295 0.000 0.992 163 E CA 1.255 57.553 56.400 -0.170 0.000 0.804 163 E CB 0.108 29.750 29.700 -0.098 0.000 0.741 163 E HN 0.599 nan 8.360 nan 0.000 0.458 164 Q N -0.988 118.526 119.800 -0.475 0.000 2.204 164 Q HA 0.002 4.342 4.340 0.001 0.000 0.198 164 Q C 1.388 176.813 176.000 -0.958 0.000 0.946 164 Q CA 0.972 56.253 55.803 -0.871 0.000 0.859 164 Q CB 0.303 28.184 28.738 -1.429 0.000 0.946 164 Q HN 0.368 nan 8.270 nan 0.000 0.474 165 F N -0.835 119.094 119.950 -0.035 0.000 2.834 165 F HA 0.445 4.972 4.527 0.000 0.000 0.332 165 F C 0.751 176.517 175.800 -0.057 0.000 1.056 165 F CA 0.024 58.005 58.000 -0.031 0.000 1.178 165 F CB 0.397 39.399 39.000 0.003 0.000 1.037 165 F HN -0.001 nan 8.300 nan 0.000 0.580 166 G N 2.495 111.286 108.800 -0.015 0.000 3.445 166 G HA2 -0.211 3.749 3.960 0.001 0.000 0.680 166 G HA3 -0.211 3.749 3.960 0.001 0.000 0.680 166 G C -0.688 174.281 174.900 0.116 0.000 0.972 166 G CA -0.840 44.199 45.100 -0.101 0.000 0.798 166 G HN 0.242 nan 8.290 nan 0.000 0.461 167 I N 3.199 123.949 120.570 0.300 0.000 2.322 167 I HA 0.117 4.287 4.170 0.001 0.000 0.292 167 I C 1.840 178.065 176.117 0.180 0.000 1.060 167 I CA -0.695 60.755 61.300 0.250 0.000 1.309 167 I CB 1.237 39.378 38.000 0.235 0.000 1.415 167 I HN 0.351 nan 8.210 nan 0.000 0.492 168 V N 6.710 126.689 119.914 0.110 0.000 2.323 168 V HA -0.066 4.054 4.120 0.001 0.000 0.244 168 V C 0.784 176.911 176.094 0.055 0.000 1.041 168 V CA 1.445 63.790 62.300 0.075 0.000 1.025 168 V CB -0.630 31.224 31.823 0.052 0.000 0.656 168 V HN 0.913 nan 8.190 nan 0.000 0.451 169 R N -1.669 118.859 120.500 0.046 0.000 2.825 169 R HA 0.587 4.927 4.340 0.001 0.000 0.274 169 R C -0.750 175.563 176.300 0.022 0.000 1.026 169 R CA -0.310 55.804 56.100 0.024 0.000 0.867 169 R CB 1.153 31.463 30.300 0.016 0.000 1.268 169 R HN 0.188 nan 8.270 nan 0.000 0.491 170 G N 1.223 110.028 108.800 0.008 0.000 2.646 170 G HA2 0.600 4.560 3.960 0.001 0.000 0.291 170 G HA3 0.600 4.560 3.960 0.001 0.000 0.291 170 G C -1.374 173.525 174.900 -0.001 0.000 1.445 170 G CA -0.927 44.179 45.100 0.010 0.000 0.814 170 G HN 0.271 nan 8.290 nan 0.000 0.495 171 M N 0.847 120.450 119.600 0.004 0.000 2.465 171 M HA 0.579 5.060 4.480 0.001 0.000 0.316 171 M C -0.514 175.788 176.300 0.004 0.000 1.121 171 M CA -0.716 54.584 55.300 -0.001 0.000 0.934 171 M CB 1.922 34.522 32.600 0.000 0.000 1.692 171 M HN 0.777 nan 8.290 nan 0.000 0.444 172 M N 0.936 120.536 119.600 0.000 0.000 2.530 172 M HA 0.795 5.275 4.480 0.001 0.000 0.307 172 M C -1.034 175.273 176.300 0.011 0.000 1.161 172 M CA -0.173 55.133 55.300 0.010 0.000 0.903 172 M CB 2.185 34.787 32.600 0.003 0.000 1.711 172 M HN 0.413 nan 8.290 nan 0.000 0.451 173 T N 0.919 115.483 114.554 0.018 0.000 2.881 173 T HA 0.594 4.944 4.350 0.001 0.000 0.290 173 T C -1.159 173.565 174.700 0.039 0.000 1.000 173 T CA -0.604 61.508 62.100 0.021 0.000 0.978 173 T CB 1.763 70.635 68.868 0.008 0.000 0.997 173 T HN 0.827 nan 8.240 nan 0.000 0.443 174 T N 2.568 117.164 114.554 0.070 0.000 2.770 174 T HA 0.482 4.832 4.350 0.001 0.000 0.283 174 T C -0.437 174.331 174.700 0.114 0.000 0.988 174 T CA -0.455 61.723 62.100 0.130 0.000 0.957 174 T CB 0.375 69.391 68.868 0.246 0.000 0.930 174 T HN 0.332 nan 8.240 nan 0.000 0.443 175 V N 7.736 127.686 119.914 0.060 0.000 2.322 175 V HA 0.281 4.402 4.120 0.001 0.000 0.258 175 V C 0.419 176.533 176.094 0.035 0.000 1.074 175 V CA -0.657 61.663 62.300 0.033 0.000 0.909 175 V CB -0.180 31.629 31.823 -0.023 0.000 1.090 175 V HN 0.797 nan 8.190 nan 0.000 0.486 176 H N 2.614 121.674 119.070 -0.017 0.000 2.479 176 H HA 0.445 5.002 4.556 0.001 0.000 0.335 176 H C 0.120 175.414 175.328 -0.056 0.000 1.142 176 H CA -0.305 55.717 56.048 -0.043 0.000 1.234 176 H CB 2.026 31.792 29.762 0.006 0.000 1.503 176 H HN 0.545 nan 8.280 nan 0.000 0.510 177 S N 2.736 118.361 115.700 -0.125 0.000 2.593 177 S HA 0.057 4.527 4.470 0.001 0.000 0.269 177 S C -0.564 174.105 174.600 0.115 0.000 1.334 177 S CA -0.500 57.628 58.200 -0.120 0.000 1.015 177 S CB 0.060 63.088 63.200 -0.287 0.000 0.912 177 S HN 0.461 nan 8.310 nan 0.000 0.541 178 Y N 0.485 120.834 120.300 0.082 0.000 2.397 178 Y HA 0.533 5.083 4.550 0.001 0.000 0.335 178 Y C 0.675 176.618 175.900 0.072 0.000 1.213 178 Y CA -1.092 57.049 58.100 0.068 0.000 1.391 178 Y CB -0.576 37.901 38.460 0.029 0.000 1.293 178 Y HN 0.580 nan 8.280 nan 0.000 0.557 179 T N -1.442 113.295 114.554 0.306 0.000 2.910 179 T HA 0.301 4.651 4.350 0.001 0.000 0.287 179 T C 0.386 175.181 174.700 0.158 0.000 1.050 179 T CA -1.060 61.166 62.100 0.210 0.000 1.011 179 T CB 1.182 70.126 68.868 0.127 0.000 1.195 179 T HN 0.594 nan 8.240 nan 0.000 0.540 180 N N 0.318 119.088 118.700 0.116 0.000 2.635 180 N HA -0.052 4.688 4.740 0.001 0.000 0.191 180 N C 0.969 176.520 175.510 0.068 0.000 1.155 180 N CA 0.577 53.674 53.050 0.079 0.000 0.927 180 N CB -0.383 38.144 38.487 0.065 0.000 0.976 180 N HN 0.787 nan 8.380 nan 0.000 0.448 181 D N -0.483 119.966 120.400 0.082 0.000 2.347 181 D HA 0.006 4.646 4.640 0.001 0.000 0.213 181 D C 0.379 176.783 176.300 0.174 0.000 0.985 181 D CA 0.484 54.554 54.000 0.117 0.000 0.879 181 D CB 0.491 41.358 40.800 0.110 0.000 0.919 181 D HN 0.273 nan 8.370 nan 0.000 0.526 182 Q N -0.245 119.602 119.800 0.078 0.000 2.171 182 Q HA 0.433 4.773 4.340 0.001 0.000 0.217 182 Q C -0.241 175.761 176.000 0.003 0.000 0.995 182 Q CA -0.823 54.983 55.803 0.005 0.000 0.979 182 Q CB 0.992 29.707 28.738 -0.039 0.000 1.152 182 Q HN -0.044 nan 8.270 nan 0.000 0.525 183 R N 0.572 121.048 120.500 -0.040 0.000 2.532 183 R HA 0.241 4.582 4.340 0.001 0.000 0.295 183 R C 0.822 177.067 176.300 -0.091 0.000 0.968 183 R CA -0.355 55.723 56.100 -0.036 0.000 0.916 183 R CB 0.689 30.983 30.300 -0.011 0.000 1.124 183 R HN 0.558 nan 8.270 nan 0.000 0.463 184 I N 0.902 121.420 120.570 -0.086 0.000 2.252 184 I HA -0.063 4.107 4.170 0.001 0.000 0.245 184 I C 0.928 176.994 176.117 -0.085 0.000 1.102 184 I CA 1.385 62.618 61.300 -0.112 0.000 1.385 184 I CB -0.405 37.546 38.000 -0.081 0.000 1.064 184 I HN 0.275 nan 8.210 nan 0.000 0.414 185 L N -0.282 120.909 121.223 -0.054 0.000 2.350 185 L HA 0.395 4.735 4.340 0.001 0.000 0.260 185 L C -0.956 175.897 176.870 -0.029 0.000 1.015 185 L CA -1.186 53.630 54.840 -0.040 0.000 0.821 185 L CB 1.605 43.647 42.059 -0.029 0.000 1.370 185 L HN -0.151 nan 8.230 nan 0.000 0.416 186 D N 2.278 122.664 120.400 -0.024 0.000 2.662 186 D HA 0.296 4.937 4.640 0.001 0.000 0.237 186 D C -0.189 176.108 176.300 -0.006 0.000 1.154 186 D CA 0.857 54.847 54.000 -0.016 0.000 0.861 186 D CB 0.537 41.329 40.800 -0.013 0.000 1.146 186 D HN 0.641 nan 8.370 nan 0.000 0.518 187 A N 2.012 124.835 122.820 0.005 0.000 2.609 187 A HA 0.585 4.905 4.320 0.001 0.000 0.291 187 A C 0.134 177.744 177.584 0.043 0.000 1.096 187 A CA -0.721 51.328 52.037 0.019 0.000 0.684 187 A CB 1.543 20.554 19.000 0.018 0.000 1.282 187 A HN 0.351 nan 8.150 nan 0.000 0.412 191 K N 0.951 121.398 120.400 0.078 0.000 2.211 191 K HA -0.056 4.265 4.320 0.001 0.000 0.203 191 K C 0.236 176.935 176.600 0.166 0.000 1.050 191 K CA 1.219 57.558 56.287 0.087 0.000 0.945 191 K CB 0.402 32.905 32.500 0.004 0.000 0.732 191 K HN 0.121 nan 8.250 nan 0.000 0.451 192 D N 1.027 121.642 120.400 0.359 0.000 2.373 192 D HA 0.136 4.776 4.640 0.001 0.000 0.227 192 D C 0.652 176.973 176.300 0.035 0.000 1.091 192 D CA -0.445 53.639 54.000 0.141 0.000 0.840 192 D CB 1.150 41.992 40.800 0.070 0.000 1.060 192 D HN 0.067 nan 8.370 nan 0.000 0.502 193 L N 3.478 124.712 121.223 0.018 0.000 2.362 193 L HA -0.078 4.263 4.340 0.001 0.000 0.219 193 L C 2.339 179.182 176.870 -0.044 0.000 1.134 193 L CA 0.495 55.333 54.840 -0.004 0.000 0.807 193 L CB -0.055 42.007 42.059 0.005 0.000 0.927 193 L HN 0.283 nan 8.230 nan 0.000 0.447 194 R N 0.368 120.829 120.500 -0.065 0.000 2.055 194 R HA -0.034 4.306 4.340 0.001 0.000 0.226 194 R C 2.095 178.314 176.300 -0.135 0.000 1.135 194 R CA 0.954 57.008 56.100 -0.077 0.000 0.959 194 R CB -0.413 29.850 30.300 -0.062 0.000 0.854 194 R HN 0.346 nan 8.270 nan 0.000 0.431 195 R N 0.792 121.140 120.500 -0.253 0.000 2.339 195 R HA 0.083 4.423 4.340 0.001 0.000 0.199 195 R C 1.798 177.857 176.300 -0.401 0.000 1.018 195 R CA 0.644 56.497 56.100 -0.412 0.000 1.036 195 R CB -0.082 29.770 30.300 -0.748 0.000 0.899 195 R HN 0.158 nan 8.270 nan 0.000 0.473 196 A N 1.067 123.748 122.820 -0.232 0.000 2.167 196 A HA 0.002 4.323 4.320 0.001 0.000 0.214 196 A C 0.529 178.079 177.584 -0.056 0.000 1.151 196 A CA 0.434 52.429 52.037 -0.070 0.000 0.735 196 A CB 0.103 19.104 19.000 0.001 0.000 0.802 196 A HN 0.005 nan 8.150 nan 0.000 0.467 197 R N -0.214 120.239 120.500 -0.077 0.000 2.457 197 R HA 0.522 4.862 4.340 0.001 0.000 0.284 197 R C 0.170 176.433 176.300 -0.061 0.000 1.024 197 R CA -0.035 56.033 56.100 -0.054 0.000 1.025 197 R CB 0.161 30.434 30.300 -0.045 0.000 1.063 197 R HN 0.180 nan 8.270 nan 0.000 0.493 198 A N 1.974 124.763 122.820 -0.051 0.000 2.540 198 A HA 0.094 4.415 4.320 0.001 0.000 0.268 198 A C 1.497 179.036 177.584 -0.076 0.000 1.061 198 A CA 0.821 52.819 52.037 -0.064 0.000 0.821 198 A CB -0.319 18.653 19.000 -0.047 0.000 0.970 198 A HN 0.865 nan 8.150 nan 0.000 0.524 199 A N 3.293 126.036 122.820 -0.128 0.000 1.908 199 A HA 0.091 4.411 4.320 0.001 0.000 0.218 199 A C 2.154 179.681 177.584 -0.095 0.000 1.181 199 A CA 2.099 54.045 52.037 -0.152 0.000 0.627 199 A CB -0.466 18.336 19.000 -0.330 0.000 0.818 199 A HN 1.824 nan 8.150 nan 0.000 0.445 200 A N -1.420 121.319 122.820 -0.134 0.000 2.275 200 A HA 0.220 4.540 4.320 0.001 0.000 0.212 200 A C 1.500 179.103 177.584 0.031 0.000 1.201 200 A CA 0.555 52.597 52.037 0.007 0.000 0.843 200 A CB -0.038 18.953 19.000 -0.015 0.000 0.873 200 A HN 0.381 nan 8.150 nan 0.000 0.492 201 E N -0.305 119.897 120.200 0.003 0.000 2.460 201 E HA 0.187 4.538 4.350 0.001 0.000 0.200 201 E C -0.208 176.400 176.600 0.014 0.000 1.011 201 E CA 0.357 56.761 56.400 0.007 0.000 0.912 201 E CB 0.573 30.268 29.700 -0.009 0.000 0.953 201 E HN 0.400 nan 8.360 nan 0.000 0.494 202 S N -0.194 115.517 115.700 0.019 0.000 2.651 202 S HA 0.524 4.995 4.470 0.001 0.000 0.279 202 S C -0.302 174.316 174.600 0.030 0.000 1.148 202 S CA -0.671 57.540 58.200 0.018 0.000 0.837 202 S CB 1.755 64.957 63.200 0.004 0.000 1.138 202 S HN -0.017 nan 8.310 nan 0.000 0.478 203 I N 2.079 122.663 120.570 0.022 0.000 2.297 203 I HA 0.350 4.520 4.170 0.001 0.000 0.291 203 I C -0.870 175.255 176.117 0.014 0.000 1.033 203 I CA -0.070 61.244 61.300 0.025 0.000 1.253 203 I CB 0.378 38.389 38.000 0.018 0.000 1.396 203 I HN 0.379 nan 8.210 nan 0.000 0.476 204 I N 8.986 129.566 120.570 0.016 0.000 2.337 204 I HA 0.315 4.485 4.170 0.001 0.000 0.285 204 I C -2.373 173.742 176.117 -0.003 0.000 1.041 204 I CA -2.000 59.299 61.300 -0.001 0.000 1.199 204 I CB 1.002 38.994 38.000 -0.013 0.000 1.370 204 I HN 0.196 nan 8.210 nan 0.000 0.470 205 P HA 0.178 nan 4.420 nan 0.000 0.271 205 P C -0.229 177.061 177.300 -0.016 0.000 1.216 205 P CA 0.175 63.271 63.100 -0.006 0.000 0.771 205 P CB 1.134 32.831 31.700 -0.005 0.000 0.864 206 T N 1.101 115.646 114.554 -0.016 0.000 2.754 206 T HA 0.497 4.848 4.350 0.001 0.000 0.296 206 T C -0.757 173.932 174.700 -0.019 0.000 1.205 206 T CA -0.400 61.685 62.100 -0.025 0.000 1.009 206 T CB 0.772 69.615 68.868 -0.042 0.000 1.368 206 T HN 0.151 nan 8.240 nan 0.000 0.509 207 T N 1.605 116.148 114.554 -0.020 0.000 2.918 207 T HA 0.674 5.024 4.350 0.001 0.000 0.283 207 T C -0.492 174.194 174.700 -0.023 0.000 1.001 207 T CA -0.442 61.648 62.100 -0.016 0.000 1.041 207 T CB 1.382 70.244 68.868 -0.010 0.000 1.028 207 T HN 0.709 nan 8.240 nan 0.000 0.511 208 T N -0.676 113.867 114.554 -0.019 0.000 2.923 208 T HA 0.587 4.937 4.350 0.001 0.000 0.311 208 T C 0.577 175.266 174.700 -0.020 0.000 1.183 208 T CA -0.346 61.739 62.100 -0.024 0.000 1.020 208 T CB 1.244 70.100 68.868 -0.020 0.000 1.165 208 T HN 0.653 nan 8.240 nan 0.000 0.482 209 G N 1.060 109.847 108.800 -0.021 0.000 3.453 209 G HA2 0.462 4.422 3.960 0.001 0.000 0.263 209 G HA3 0.462 4.422 3.960 0.001 0.000 0.263 209 G C 1.355 176.239 174.900 -0.026 0.000 1.060 209 G CA 0.530 45.618 45.100 -0.020 0.000 0.793 209 G HN 0.954 nan 8.290 nan 0.000 0.532 210 A N 0.830 123.633 122.820 -0.029 0.000 2.019 210 A HA 0.284 4.604 4.320 0.001 0.000 0.219 210 A C 2.607 180.157 177.584 -0.056 0.000 1.164 210 A CA 2.104 54.118 52.037 -0.038 0.000 0.644 210 A CB -0.280 18.700 19.000 -0.034 0.000 0.805 210 A HN 0.615 nan 8.150 nan 0.000 0.449 211 A N -0.208 122.582 122.820 -0.051 0.000 1.855 211 A HA -0.039 4.281 4.320 0.001 0.000 0.213 211 A C 2.092 179.638 177.584 -0.062 0.000 1.195 211 A CA 1.373 53.372 52.037 -0.064 0.000 0.610 211 A CB -0.328 18.643 19.000 -0.049 0.000 0.837 211 A HN 0.348 nan 8.150 nan 0.000 0.444 212 K N 0.099 120.471 120.400 -0.046 0.000 2.097 212 K HA -0.074 4.246 4.320 0.001 0.000 0.206 212 K C 2.106 178.678 176.600 -0.046 0.000 1.049 212 K CA 1.173 57.434 56.287 -0.043 0.000 0.933 212 K CB -0.504 31.978 32.500 -0.030 0.000 0.717 212 K HN 0.438 nan 8.250 nan 0.000 0.442 213 A N 1.245 124.039 122.820 -0.043 0.000 2.125 213 A HA -0.083 4.237 4.320 0.001 0.000 0.219 213 A C 2.294 179.844 177.584 -0.055 0.000 1.156 213 A CA 0.964 52.976 52.037 -0.041 0.000 0.671 213 A CB -0.499 18.482 19.000 -0.031 0.000 0.794 213 A HN 0.059 nan 8.150 nan 0.000 0.459 214 V N -0.335 119.534 119.914 -0.075 0.000 2.594 214 V HA -0.257 3.863 4.120 0.001 0.000 0.253 214 V C 2.937 178.977 176.094 -0.089 0.000 1.069 214 V CA 1.629 63.871 62.300 -0.096 0.000 1.082 214 V CB -1.075 30.670 31.823 -0.131 0.000 0.680 214 V HN 0.621 nan 8.190 nan 0.000 0.469 215 A N -0.154 122.620 122.820 -0.077 0.000 2.019 215 A HA -0.139 4.181 4.320 0.001 0.000 0.219 215 A C 2.176 179.727 177.584 -0.054 0.000 1.164 215 A CA 1.503 53.499 52.037 -0.069 0.000 0.644 215 A CB -0.442 18.524 19.000 -0.056 0.000 0.805 215 A HN 0.531 nan 8.150 nan 0.000 0.449 216 L N -0.365 120.829 121.223 -0.048 0.000 2.141 216 L HA -0.142 4.198 4.340 0.001 0.000 0.209 216 L C 2.416 179.261 176.870 -0.042 0.000 1.094 216 L CA 1.599 56.416 54.840 -0.039 0.000 0.763 216 L CB -0.393 41.646 42.059 -0.035 0.000 0.908 216 L HN 0.493 nan 8.230 nan 0.000 0.437 217 V N -4.457 115.426 119.914 -0.051 0.000 3.523 217 V HA 0.175 4.295 4.120 0.001 0.000 0.255 217 V C 0.909 176.970 176.094 -0.054 0.000 1.226 217 V CA 0.051 62.321 62.300 -0.050 0.000 1.092 217 V CB 0.370 32.160 31.823 -0.055 0.000 0.817 217 V HN 0.189 nan 8.190 nan 0.000 0.458 218 L N 1.188 122.368 121.223 -0.071 0.000 2.488 218 L HA 0.470 4.810 4.340 0.001 0.000 0.250 218 L C -1.895 174.920 176.870 -0.093 0.000 1.280 218 L CA -1.290 53.499 54.840 -0.085 0.000 0.929 218 L CB 1.951 43.937 42.059 -0.121 0.000 1.200 218 L HN 0.035 nan 8.230 nan 0.000 0.495 219 P HA -0.221 nan 4.420 nan 0.000 0.217 219 P C 0.885 178.148 177.300 -0.062 0.000 1.148 219 P CA 1.295 64.365 63.100 -0.051 0.000 0.834 219 P CB 0.347 32.030 31.700 -0.027 0.000 0.783 220 E N -0.638 119.518 120.200 -0.073 0.000 2.160 220 E HA -0.128 4.222 4.350 0.001 0.000 0.195 220 E C 1.395 177.899 176.600 -0.160 0.000 0.991 220 E CA 0.867 57.221 56.400 -0.076 0.000 0.810 220 E CB -0.925 28.757 29.700 -0.029 0.000 0.742 220 E HN 0.305 nan 8.360 nan 0.000 0.466 221 L N 0.834 121.919 121.223 -0.230 0.000 2.653 221 L HA 0.107 4.447 4.340 0.001 0.000 0.232 221 L C 0.816 177.613 176.870 -0.121 0.000 1.169 221 L CA -0.237 54.466 54.840 -0.227 0.000 0.951 221 L CB -0.181 41.709 42.059 -0.282 0.000 1.181 221 L HN -0.018 nan 8.230 nan 0.000 0.460 222 K N 1.144 121.493 120.400 -0.086 0.000 2.416 222 K HA 0.176 4.496 4.320 0.001 0.000 0.283 222 K C 1.152 177.727 176.600 -0.042 0.000 1.037 222 K CA 0.914 57.167 56.287 -0.056 0.000 0.995 222 K CB 0.428 32.904 32.500 -0.040 0.000 0.938 222 K HN 0.241 nan 8.250 nan 0.000 0.475 223 G N 4.008 112.786 108.800 -0.037 0.000 2.205 223 G HA2 -0.292 3.668 3.960 0.001 0.000 0.261 223 G HA3 -0.292 3.668 3.960 0.001 0.000 0.261 223 G C 0.623 175.508 174.900 -0.025 0.000 0.980 223 G CA 0.537 45.622 45.100 -0.026 0.000 0.632 223 G HN 0.731 nan 8.290 nan 0.000 0.533 224 K N -0.468 119.910 120.400 -0.036 0.000 2.367 224 K HA 0.456 4.777 4.320 0.001 0.000 0.194 224 K C 0.763 177.345 176.600 -0.031 0.000 1.027 224 K CA 0.313 56.583 56.287 -0.028 0.000 1.075 224 K CB 0.515 32.996 32.500 -0.032 0.000 0.845 224 K HN 0.413 nan 8.250 nan 0.000 0.529 225 L N 0.142 121.339 121.223 -0.043 0.000 2.350 225 L HA 0.452 4.792 4.340 0.001 0.000 0.260 225 L C -0.679 176.169 176.870 -0.036 0.000 1.015 225 L CA -1.153 53.661 54.840 -0.043 0.000 0.821 225 L CB 1.844 43.862 42.059 -0.067 0.000 1.370 225 L HN -0.089 nan 8.230 nan 0.000 0.416 226 N N -0.607 118.075 118.700 -0.030 0.000 3.348 226 N HA 0.771 5.512 4.740 0.001 0.000 0.233 226 N C -1.234 174.264 175.510 -0.019 0.000 1.440 226 N CA 0.258 53.293 53.050 -0.024 0.000 0.887 226 N CB 2.365 40.841 38.487 -0.017 0.000 1.410 226 N HN 0.883 nan 8.380 nan 0.000 0.502 227 G N -0.331 108.459 108.800 -0.015 0.000 2.340 227 G HA2 0.561 4.521 3.960 0.001 0.000 0.299 227 G HA3 0.561 4.521 3.960 0.001 0.000 0.299 227 G C -1.477 173.419 174.900 -0.006 0.000 1.291 227 G CA -0.085 45.009 45.100 -0.009 0.000 0.841 227 G HN 0.790 nan 8.290 nan 0.000 0.500 228 M N -1.380 118.220 119.600 0.000 0.000 3.079 228 M HA 0.920 5.400 4.480 0.001 0.000 0.277 228 M C -1.148 175.159 176.300 0.012 0.000 1.317 228 M CA -0.998 54.303 55.300 0.001 0.000 0.793 228 M CB 1.827 34.427 32.600 0.000 0.000 1.690 228 M HN 1.779 nan 8.290 nan 0.000 0.451 229 A N 1.137 123.963 122.820 0.010 0.000 2.454 229 A HA 0.900 5.220 4.320 0.001 0.000 0.302 229 A C -1.470 176.128 177.584 0.023 0.000 1.079 229 A CA -0.859 51.193 52.037 0.026 0.000 0.731 229 A CB 2.219 21.224 19.000 0.007 0.000 1.299 229 A HN 0.934 nan 8.150 nan 0.000 0.413 230 M N 2.539 122.166 119.600 0.045 0.000 2.106 230 M HA 0.353 4.834 4.480 0.001 0.000 0.288 230 M C -0.629 175.711 176.300 0.066 0.000 0.941 230 M CA -0.609 54.714 55.300 0.038 0.000 0.934 230 M CB 1.582 34.199 32.600 0.028 0.000 1.551 230 M HN 0.605 nan 8.290 nan 0.000 0.437 231 R N 2.337 122.873 120.500 0.060 0.000 2.340 231 R HA 0.596 4.936 4.340 0.001 0.000 0.300 231 R C -0.506 175.847 176.300 0.089 0.000 1.069 231 R CA -0.289 55.867 56.100 0.094 0.000 0.984 231 R CB 0.718 31.064 30.300 0.077 0.000 1.003 231 R HN 0.610 nan 8.270 nan 0.000 0.459 232 V N 0.293 120.266 119.914 0.099 0.000 3.126 232 V HA 0.561 4.681 4.120 0.001 0.000 0.314 232 V C -2.379 173.796 176.094 0.136 0.000 1.138 232 V CA -2.653 59.699 62.300 0.087 0.000 1.034 232 V CB 2.372 34.221 31.823 0.044 0.000 1.075 232 V HN 0.443 nan 8.190 nan 0.000 0.442 233 P HA 0.169 nan 4.420 nan 0.000 0.262 233 P C -0.148 177.197 177.300 0.074 0.000 1.647 233 P CA 0.578 63.816 63.100 0.229 0.000 0.865 233 P CB -0.902 30.893 31.700 0.158 0.000 1.834 234 T N -3.739 110.704 114.554 -0.185 0.000 2.876 234 T HA 0.422 4.773 4.350 0.001 0.000 0.289 234 T C -2.174 172.029 174.700 -0.829 0.000 1.014 234 T CA -2.502 59.403 62.100 -0.325 0.000 0.986 234 T CB 2.477 71.237 68.868 -0.181 0.000 1.021 234 T HN -0.175 nan 8.240 nan 0.000 0.458 235 P HA 0.085 nan 4.420 nan 0.000 0.225 235 P C 0.012 177.074 177.300 -0.396 0.000 1.156 235 P CA 0.621 63.291 63.100 -0.717 0.000 0.787 235 P CB 0.134 31.675 31.700 -0.263 0.000 0.802 236 N N -1.543 116.976 118.700 -0.302 0.000 2.745 236 N HA 0.372 5.113 4.740 0.001 0.000 0.256 236 N C -1.925 173.468 175.510 -0.194 0.000 1.268 236 N CA -0.401 52.526 53.050 -0.205 0.000 0.887 236 N CB 1.384 39.779 38.487 -0.153 0.000 1.575 236 N HN -0.275 nan 8.380 nan 0.000 0.496 237 V N 0.256 120.043 119.914 -0.213 0.000 3.256 237 V HA -0.040 4.081 4.120 0.001 0.000 0.469 237 V C -0.814 175.067 176.094 -0.355 0.000 0.682 237 V CA -0.121 62.050 62.300 -0.215 0.000 2.010 237 V CB -1.262 30.522 31.823 -0.064 0.000 2.471 237 V HN 0.809 nan 8.190 nan 0.000 0.498 238 S N 2.066 117.403 115.700 -0.605 0.000 2.661 238 S HA 0.920 5.391 4.470 0.001 0.000 0.285 238 S C -0.696 173.645 174.600 -0.432 0.000 1.138 238 S CA -0.392 57.382 58.200 -0.711 0.000 0.855 238 S CB 2.577 64.972 63.200 -1.341 0.000 1.136 238 S HN 1.610 nan 8.310 nan 0.000 0.484 239 V N 1.583 121.387 119.914 -0.184 0.000 2.686 239 V HA 0.621 4.742 4.120 0.001 0.000 0.306 239 V C -1.309 174.805 176.094 0.033 0.000 1.065 239 V CA -0.468 61.729 62.300 -0.172 0.000 0.894 239 V CB 1.858 33.280 31.823 -0.669 0.000 1.004 239 V HN 0.700 nan 8.190 nan 0.000 0.424 240 V N 5.191 125.151 119.914 0.075 0.000 2.439 240 V HA 0.490 4.610 4.120 0.001 0.000 0.282 240 V C -0.509 175.580 176.094 -0.008 0.000 1.039 240 V CA -0.299 62.054 62.300 0.089 0.000 0.913 240 V CB 1.806 33.720 31.823 0.153 0.000 0.983 240 V HN 0.955 nan 8.190 nan 0.000 0.460 241 D N 4.501 124.905 120.400 0.006 0.000 2.453 241 D HA 0.395 5.035 4.640 0.001 0.000 0.238 241 D C -1.039 175.283 176.300 0.036 0.000 1.088 241 D CA -0.342 53.644 54.000 -0.023 0.000 0.854 241 D CB 1.453 42.222 40.800 -0.051 0.000 1.076 241 D HN 0.343 nan 8.370 nan 0.000 0.533 242 L N 4.604 125.877 121.223 0.084 0.000 2.287 242 L HA 0.570 4.910 4.340 0.001 0.000 0.287 242 L C -1.430 175.482 176.870 0.070 0.000 1.022 242 L CA -0.627 54.280 54.840 0.111 0.000 0.814 242 L CB 1.698 43.906 42.059 0.249 0.000 1.217 242 L HN 0.185 nan 8.230 nan 0.000 0.420 243 V N 5.331 125.269 119.914 0.041 0.000 2.384 243 V HA 0.879 4.999 4.120 0.001 0.000 0.287 243 V C 0.081 176.194 176.094 0.031 0.000 1.020 243 V CA -0.155 62.160 62.300 0.026 0.000 0.850 243 V CB 1.007 32.836 31.823 0.009 0.000 0.987 243 V HN 0.964 nan 8.190 nan 0.000 0.436 244 A N 3.963 126.806 122.820 0.037 0.000 2.414 244 A HA 0.812 5.133 4.320 0.001 0.000 0.306 244 A C -0.629 176.976 177.584 0.035 0.000 1.054 244 A CA -0.664 51.399 52.037 0.043 0.000 0.724 244 A CB 1.568 20.610 19.000 0.070 0.000 1.267 244 A HN 0.598 nan 8.150 nan 0.000 0.418 245 E N 1.302 121.524 120.200 0.036 0.000 2.152 245 E HA 0.407 4.757 4.350 0.001 0.000 0.285 245 E C -1.063 175.568 176.600 0.052 0.000 1.043 245 E CA -0.215 56.204 56.400 0.032 0.000 0.839 245 E CB 1.079 30.795 29.700 0.028 0.000 1.069 245 E HN 0.459 nan 8.360 nan 0.000 0.399 246 L N 2.719 123.969 121.223 0.046 0.000 2.375 246 L HA 0.201 4.542 4.340 0.001 0.000 0.268 246 L C 1.612 178.519 176.870 0.062 0.000 1.058 246 L CA 0.177 55.061 54.840 0.073 0.000 0.803 246 L CB 0.893 42.986 42.059 0.058 0.000 1.212 246 L HN 0.524 nan 8.230 nan 0.000 0.451 247 E N 0.315 120.562 120.200 0.078 0.000 2.122 247 E HA -0.002 4.348 4.350 0.001 0.000 0.190 247 E C -0.066 176.567 176.600 0.055 0.000 0.977 247 E CA 0.670 57.103 56.400 0.055 0.000 0.820 247 E CB 0.281 30.006 29.700 0.041 0.000 0.770 247 E HN 0.431 nan 8.360 nan 0.000 0.462 248 K N 1.078 121.531 120.400 0.088 0.000 2.090 248 K HA 0.185 4.506 4.320 0.001 0.000 0.249 248 K C 0.009 176.634 176.600 0.041 0.000 0.995 248 K CA -0.446 55.891 56.287 0.084 0.000 0.914 248 K CB 0.878 33.478 32.500 0.167 0.000 1.057 248 K HN -0.126 nan 8.250 nan 0.000 0.462 249 E N 1.936 122.153 120.200 0.028 0.000 2.229 249 E HA 0.180 4.530 4.350 0.001 0.000 0.283 249 E C -0.599 175.985 176.600 -0.026 0.000 1.030 249 E CA -0.229 56.169 56.400 -0.003 0.000 0.836 249 E CB 1.332 31.034 29.700 0.004 0.000 1.068 249 E HN 0.375 nan 8.360 nan 0.000 0.401 250 V N -0.059 119.806 119.914 -0.082 0.000 3.141 250 V HA 0.765 4.885 4.120 0.001 0.000 0.312 250 V C -0.028 175.996 176.094 -0.116 0.000 1.157 250 V CA -0.990 61.220 62.300 -0.150 0.000 1.041 250 V CB 1.793 33.394 31.823 -0.371 0.000 1.071 250 V HN 0.694 nan 8.190 nan 0.000 0.441 251 T N -2.138 112.347 114.554 -0.114 0.000 2.916 251 T HA 0.599 4.949 4.350 0.001 0.000 0.292 251 T C 0.767 175.414 174.700 -0.088 0.000 1.064 251 T CA -0.146 61.909 62.100 -0.074 0.000 1.011 251 T CB 1.594 70.439 68.868 -0.038 0.000 1.152 251 T HN 0.598 nan 8.240 nan 0.000 0.510 252 V N 1.344 121.223 119.914 -0.059 0.000 2.332 252 V HA -0.169 3.951 4.120 0.001 0.000 0.248 252 V C 2.601 178.683 176.094 -0.020 0.000 1.055 252 V CA 2.229 64.501 62.300 -0.046 0.000 1.038 252 V CB -1.071 30.737 31.823 -0.026 0.000 0.651 252 V HN 0.916 nan 8.190 nan 0.000 0.450 253 E N -0.043 120.153 120.200 -0.006 0.000 2.077 253 E HA -0.211 4.139 4.350 0.001 0.000 0.193 253 E C 2.179 178.793 176.600 0.023 0.000 0.989 253 E CA 1.339 57.751 56.400 0.019 0.000 0.800 253 E CB -0.282 29.427 29.700 0.016 0.000 0.746 253 E HN 0.644 nan 8.360 nan 0.000 0.452 254 E N 0.144 120.343 120.200 -0.002 0.000 2.031 254 E HA -0.169 4.182 4.350 0.001 0.000 0.193 254 E C 2.073 178.696 176.600 0.038 0.000 0.994 254 E CA 1.355 57.769 56.400 0.023 0.000 0.800 254 E CB 0.035 29.721 29.700 -0.024 0.000 0.752 254 E HN 0.070 nan 8.360 nan 0.000 0.447 255 V N 1.513 121.368 119.914 -0.099 0.000 2.233 255 V HA -0.335 3.785 4.120 0.001 0.000 0.247 255 V C 1.802 177.958 176.094 0.103 0.000 1.050 255 V CA 2.326 64.574 62.300 -0.087 0.000 1.010 255 V CB -0.750 30.975 31.823 -0.162 0.000 0.637 255 V HN 0.309 nan 8.190 nan 0.000 0.444 256 N N 0.064 118.825 118.700 0.102 0.000 2.166 256 N HA -0.130 4.611 4.740 0.001 0.000 0.186 256 N C 1.886 177.465 175.510 0.115 0.000 1.019 256 N CA 1.139 54.314 53.050 0.209 0.000 0.856 256 N CB -0.323 38.331 38.487 0.279 0.000 0.993 256 N HN 0.504 nan 8.380 nan 0.000 0.426 257 A N 1.157 124.015 122.820 0.064 0.000 1.902 257 A HA -0.059 4.261 4.320 0.001 0.000 0.217 257 A C 2.324 179.918 177.584 0.015 0.000 1.181 257 A CA 1.711 53.747 52.037 -0.002 0.000 0.623 257 A CB -0.898 18.118 19.000 0.027 0.000 0.818 257 A HN 0.347 nan 8.150 nan 0.000 0.443 258 A N -0.072 122.823 122.820 0.125 0.000 1.865 258 A HA -0.084 4.236 4.320 0.001 0.000 0.217 258 A C 2.191 179.829 177.584 0.090 0.000 1.191 258 A CA 1.605 53.724 52.037 0.137 0.000 0.623 258 A CB -0.728 18.462 19.000 0.316 0.000 0.826 258 A HN 0.482 nan 8.150 nan 0.000 0.444 259 L N -0.564 120.740 121.223 0.134 0.000 2.012 259 L HA -0.231 4.109 4.340 0.001 0.000 0.210 259 L C 2.673 179.567 176.870 0.039 0.000 1.073 259 L CA 2.071 56.995 54.840 0.141 0.000 0.748 259 L CB -0.533 41.664 42.059 0.230 0.000 0.891 259 L HN 0.462 nan 8.230 nan 0.000 0.431 260 K N 0.386 120.667 120.400 -0.198 0.000 2.063 260 K HA -0.224 4.097 4.320 0.001 0.000 0.208 260 K C 2.130 178.596 176.600 -0.223 0.000 1.048 260 K CA 1.483 57.446 56.287 -0.540 0.000 0.928 260 K CB -0.091 31.812 32.500 -0.995 0.000 0.713 260 K HN 0.297 nan 8.250 nan 0.000 0.442 261 A N 1.063 123.804 122.820 -0.133 0.000 1.877 261 A HA -0.095 4.225 4.320 0.001 0.000 0.216 261 A C 2.347 179.912 177.584 -0.032 0.000 1.186 261 A CA 1.880 53.875 52.037 -0.070 0.000 0.620 261 A CB -0.838 18.136 19.000 -0.044 0.000 0.822 261 A HN 0.482 nan 8.150 nan 0.000 0.443 262 A N -0.068 122.749 122.820 -0.006 0.000 1.908 262 A HA 0.114 4.434 4.320 0.001 0.000 0.218 262 A C 2.509 180.110 177.584 0.029 0.000 1.181 262 A CA 2.245 54.294 52.037 0.019 0.000 0.627 262 A CB -1.095 17.933 19.000 0.048 0.000 0.818 262 A HN 1.151 nan 8.150 nan 0.000 0.445 263 A N -0.558 122.285 122.820 0.038 0.000 1.978 263 A HA -0.173 4.147 4.320 0.001 0.000 0.220 263 A C 1.828 179.432 177.584 0.034 0.000 1.170 263 A CA 1.870 53.943 52.037 0.059 0.000 0.636 263 A CB -0.382 18.680 19.000 0.103 0.000 0.810 263 A HN 0.621 nan 8.150 nan 0.000 0.448 264 E N -1.279 118.924 120.200 0.004 0.000 2.474 264 E HA 0.229 4.580 4.350 0.001 0.000 0.195 264 E C 1.351 177.951 176.600 0.000 0.000 1.039 264 E CA 0.229 56.629 56.400 0.000 0.000 0.881 264 E CB 0.381 30.070 29.700 -0.018 0.000 0.970 264 E HN 0.577 nan 8.360 nan 0.000 0.486 265 G N 1.187 109.988 108.800 0.002 0.000 3.374 265 G HA2 -0.052 3.909 3.960 0.001 0.000 0.200 265 G HA3 -0.052 3.909 3.960 0.001 0.000 0.200 265 G C 0.907 175.811 174.900 0.008 0.000 1.801 265 G CA 0.195 45.296 45.100 0.002 0.000 0.842 265 G HN 0.217 nan 8.290 nan 0.000 0.688 266 E N 0.222 120.426 120.200 0.006 0.000 2.049 266 E HA -0.137 4.213 4.350 0.001 0.000 0.198 266 E C 1.966 178.573 176.600 0.012 0.000 1.007 266 E CA 1.166 57.570 56.400 0.008 0.000 0.809 266 E CB -0.473 29.229 29.700 0.004 0.000 0.749 266 E HN 0.277 nan 8.360 nan 0.000 0.450 267 L N 1.299 122.533 121.223 0.019 0.000 2.682 267 L HA 0.122 4.462 4.340 0.001 0.000 0.240 267 L C 0.995 177.885 176.870 0.034 0.000 1.178 267 L CA -0.219 54.636 54.840 0.027 0.000 0.970 267 L CB -0.287 41.797 42.059 0.042 0.000 1.179 267 L HN 0.101 nan 8.230 nan 0.000 0.435 268 K N 0.767 121.184 120.400 0.027 0.000 2.448 268 K HA 0.163 4.483 4.320 0.001 0.000 0.278 268 K C 1.176 177.793 176.600 0.029 0.000 1.009 268 K CA 0.998 57.304 56.287 0.031 0.000 0.995 268 K CB 0.524 33.038 32.500 0.023 0.000 0.917 268 K HN 0.256 nan 8.250 nan 0.000 0.481 269 G N 3.694 112.515 108.800 0.035 0.000 2.268 269 G HA2 -0.220 3.740 3.960 0.001 0.000 0.240 269 G HA3 -0.220 3.740 3.960 0.001 0.000 0.240 269 G C 0.600 175.520 174.900 0.033 0.000 1.010 269 G CA 0.227 45.345 45.100 0.030 0.000 0.618 269 G HN 0.544 nan 8.290 nan 0.000 0.516 270 I N -0.563 120.031 120.570 0.040 0.000 3.194 270 I HA 0.440 4.610 4.170 0.001 0.000 0.271 270 I C 0.908 177.069 176.117 0.073 0.000 1.150 270 I CA 0.362 61.689 61.300 0.045 0.000 1.440 270 I CB -0.517 37.499 38.000 0.028 0.000 1.276 270 I HN 0.246 nan 8.210 nan 0.000 0.457 271 L N 1.300 122.572 121.223 0.081 0.000 2.307 271 L HA 0.766 5.106 4.340 0.001 0.000 0.284 271 L C -0.267 176.672 176.870 0.115 0.000 1.023 271 L CA -0.206 54.700 54.840 0.110 0.000 0.810 271 L CB 1.326 43.458 42.059 0.121 0.000 1.231 271 L HN 0.145 nan 8.230 nan 0.000 0.423 272 A N 4.018 126.921 122.820 0.137 0.000 2.387 272 A HA 0.738 5.058 4.320 0.001 0.000 0.303 272 A C -1.989 175.725 177.584 0.217 0.000 1.145 272 A CA -0.471 51.662 52.037 0.161 0.000 0.801 272 A CB 1.164 20.256 19.000 0.153 0.000 1.342 272 A HN 0.732 nan 8.150 nan 0.000 0.440 273 Y N 0.198 120.541 120.300 0.073 0.000 2.421 273 Y HA 0.622 5.172 4.550 0.001 0.000 0.339 273 Y C -0.381 175.568 175.900 0.083 0.000 0.996 273 Y CA -0.283 57.855 58.100 0.063 0.000 1.046 273 Y CB 2.046 40.532 38.460 0.043 0.000 1.226 273 Y HN 0.759 nan 8.280 nan 0.000 0.445 274 S N 4.068 119.590 115.700 -0.298 0.000 2.571 274 S HA 0.397 4.867 4.470 0.001 0.000 0.284 274 S C -0.625 173.809 174.600 -0.276 0.000 1.128 274 S CA -0.567 57.550 58.200 -0.139 0.000 0.970 274 S CB 1.319 64.565 63.200 0.076 0.000 1.039 274 S HN 0.889 nan 8.310 nan 0.000 0.485 275 E N 1.768 121.899 120.200 -0.115 0.000 2.558 275 E HA 0.177 4.527 4.350 0.001 0.000 0.205 275 E C -0.470 176.122 176.600 -0.013 0.000 1.006 275 E CA -0.117 56.240 56.400 -0.072 0.000 0.961 275 E CB 0.535 30.248 29.700 0.022 0.000 1.044 275 E HN 0.552 nan 8.360 nan 0.000 0.465 276 E N 1.936 122.135 120.200 -0.002 0.000 2.231 276 E HA 0.165 4.515 4.350 0.001 0.000 0.277 276 E C -2.245 174.369 176.600 0.023 0.000 0.999 276 E CA -2.146 54.256 56.400 0.002 0.000 0.827 276 E CB 1.279 30.967 29.700 -0.020 0.000 1.101 276 E HN -0.011 nan 8.360 nan 0.000 0.393 277 P HA 0.201 nan 4.420 nan 0.000 0.238 277 P C -0.328 176.992 177.300 0.032 0.000 1.794 277 P CA 0.085 63.210 63.100 0.042 0.000 1.088 277 P CB -0.020 31.695 31.700 0.025 0.000 1.923 278 L N 2.107 123.358 121.223 0.048 0.000 2.416 278 L HA 0.618 4.958 4.340 0.001 0.000 0.263 278 L C 1.029 177.874 176.870 -0.042 0.000 1.065 278 L CA -1.189 53.625 54.840 -0.043 0.000 0.798 278 L CB 1.293 43.259 42.059 -0.155 0.000 1.267 278 L HN 0.063 nan 8.230 nan 0.000 0.467 279 V N -3.169 116.635 119.914 -0.183 0.000 3.126 279 V HA 0.402 4.523 4.120 0.001 0.000 0.314 279 V C 0.870 176.682 176.094 -0.471 0.000 1.138 279 V CA -0.047 62.133 62.300 -0.200 0.000 1.034 279 V CB 1.375 33.165 31.823 -0.056 0.000 1.075 279 V HN 0.902 nan 8.190 nan 0.000 0.442 280 S N 0.589 116.059 115.700 -0.382 0.000 2.372 280 S HA -0.239 4.231 4.470 0.001 0.000 0.227 280 S C 1.786 176.270 174.600 -0.193 0.000 1.044 280 S CA 1.736 59.753 58.200 -0.305 0.000 1.050 280 S CB -0.770 62.457 63.200 0.044 0.000 0.901 280 S HN 0.798 nan 8.310 nan 0.000 0.447 281 R N 1.756 122.164 120.500 -0.153 0.000 2.170 281 R HA -0.058 4.282 4.340 0.001 0.000 0.242 281 R C 1.664 177.853 176.300 -0.185 0.000 1.145 281 R CA 1.431 57.447 56.100 -0.139 0.000 0.984 281 R CB -1.163 29.068 30.300 -0.115 0.000 0.869 281 R HN 0.598 nan 8.270 nan 0.000 0.455 282 D N -0.473 119.763 120.400 -0.273 0.000 2.218 282 D HA -0.156 4.484 4.640 0.001 0.000 0.204 282 D C 1.296 177.263 176.300 -0.554 0.000 0.976 282 D CA 1.116 54.869 54.000 -0.411 0.000 0.853 282 D CB -0.159 40.328 40.800 -0.522 0.000 0.939 282 D HN 0.336 nan 8.370 nan 0.000 0.481 283 Y N 0.142 120.247 120.300 -0.325 0.000 2.490 283 Y HA 0.074 4.625 4.550 0.001 0.000 0.281 283 Y C 0.681 176.511 175.900 -0.117 0.000 1.174 283 Y CA -0.491 57.471 58.100 -0.231 0.000 1.295 283 Y CB -0.231 38.060 38.460 -0.282 0.000 1.062 283 Y HN -0.204 nan 8.280 nan 0.000 0.522 284 N N 0.712 119.393 118.700 -0.032 0.000 2.438 284 N HA 0.283 5.023 4.740 0.001 0.000 0.267 284 N C 0.919 176.456 175.510 0.044 0.000 1.222 284 N CA 1.410 54.465 53.050 0.009 0.000 0.930 284 N CB 0.325 38.778 38.487 -0.056 0.000 1.083 284 N HN 0.464 nan 8.380 nan 0.000 0.476 285 G N 1.471 110.347 108.800 0.127 0.000 2.201 285 G HA2 -0.250 3.711 3.960 0.001 0.000 0.212 285 G HA3 -0.250 3.711 3.960 0.001 0.000 0.212 285 G C 0.165 175.071 174.900 0.010 0.000 0.994 285 G CA 0.119 45.272 45.100 0.088 0.000 0.644 285 G HN 0.828 nan 8.290 nan 0.000 0.508 286 S N 1.038 116.756 115.700 0.029 0.000 2.525 286 S HA 0.428 4.898 4.470 0.001 0.000 0.285 286 S C 1.855 176.436 174.600 -0.031 0.000 1.283 286 S CA 1.369 59.583 58.200 0.023 0.000 1.072 286 S CB 0.873 64.161 63.200 0.147 0.000 0.867 286 S HN 1.210 nan 8.310 nan 0.000 0.492 287 T N 2.185 116.657 114.554 -0.138 0.000 3.057 287 T HA 0.129 4.479 4.350 0.001 0.000 0.254 287 T C 0.970 175.603 174.700 -0.112 0.000 1.094 287 T CA 0.421 62.335 62.100 -0.310 0.000 1.088 287 T CB -0.744 67.727 68.868 -0.661 0.000 0.934 287 T HN 0.650 nan 8.240 nan 0.000 0.497 288 V N 0.108 120.018 119.914 -0.007 0.000 3.503 288 V HA 0.402 4.523 4.120 0.001 0.000 0.300 288 V C 1.287 177.440 176.094 0.099 0.000 1.099 288 V CA -0.171 62.160 62.300 0.052 0.000 1.117 288 V CB 0.586 32.459 31.823 0.084 0.000 1.122 288 V HN 0.237 nan 8.190 nan 0.000 0.476 289 S N -0.228 115.536 115.700 0.105 0.000 2.486 289 S HA 0.217 4.688 4.470 0.001 0.000 0.220 289 S C 0.768 175.457 174.600 0.147 0.000 1.011 289 S CA 0.792 59.068 58.200 0.127 0.000 0.921 289 S CB 0.143 63.392 63.200 0.082 0.000 0.785 289 S HN 1.001 nan 8.310 nan 0.000 0.517 290 S N 0.661 116.450 115.700 0.148 0.000 2.562 290 S HA 0.487 4.958 4.470 0.001 0.000 0.274 290 S C -1.487 173.195 174.600 0.137 0.000 1.160 290 S CA -0.472 57.822 58.200 0.157 0.000 0.933 290 S CB 1.584 64.900 63.200 0.193 0.000 1.100 290 S HN 0.050 nan 8.310 nan 0.000 0.468 291 T N 5.415 120.035 114.554 0.111 0.000 2.864 291 T HA 0.409 4.759 4.350 0.001 0.000 0.299 291 T C -0.220 174.487 174.700 0.013 0.000 1.011 291 T CA -0.522 61.645 62.100 0.111 0.000 0.975 291 T CB 0.373 69.363 68.868 0.204 0.000 0.962 291 T HN 0.548 nan 8.240 nan 0.000 0.448 292 I N 3.269 123.816 120.570 -0.039 0.000 2.598 292 I HA 0.062 4.232 4.170 0.001 0.000 0.284 292 I C 0.956 176.963 176.117 -0.182 0.000 1.140 292 I CA -0.022 61.172 61.300 -0.176 0.000 1.420 292 I CB 0.179 38.101 38.000 -0.130 0.000 1.387 292 I HN 0.698 nan 8.210 nan 0.000 0.553 293 D N 6.686 126.977 120.400 -0.180 0.000 2.494 293 D HA 0.243 4.884 4.640 0.001 0.000 0.217 293 D C 1.079 177.269 176.300 -0.182 0.000 1.153 293 D CA -0.165 53.787 54.000 -0.080 0.000 0.954 293 D CB 1.068 41.852 40.800 -0.028 0.000 1.034 293 D HN 0.670 nan 8.370 nan 0.000 0.518 294 A N 4.125 126.753 122.820 -0.320 0.000 1.958 294 A HA -0.195 4.126 4.320 0.001 0.000 0.221 294 A C 2.213 179.717 177.584 -0.134 0.000 1.178 294 A CA 1.003 52.849 52.037 -0.318 0.000 0.642 294 A CB -0.358 18.285 19.000 -0.594 0.000 0.816 294 A HN 0.704 nan 8.150 nan 0.000 0.453 295 L N -0.500 120.667 121.223 -0.093 0.000 2.362 295 L HA -0.097 4.244 4.340 0.001 0.000 0.219 295 L C 2.242 179.087 176.870 -0.041 0.000 1.134 295 L CA 1.140 55.955 54.840 -0.041 0.000 0.807 295 L CB -0.222 41.830 42.059 -0.012 0.000 0.927 295 L HN 0.304 nan 8.230 nan 0.000 0.447 296 S N -1.675 113.986 115.700 -0.066 0.000 2.503 296 S HA 0.009 4.479 4.470 0.001 0.000 0.217 296 S C 0.898 175.451 174.600 -0.078 0.000 0.999 296 S CA -0.006 58.149 58.200 -0.074 0.000 0.914 296 S CB 0.008 63.142 63.200 -0.110 0.000 0.782 296 S HN 0.339 nan 8.310 nan 0.000 0.520 297 T N 3.019 117.525 114.554 -0.080 0.000 2.908 297 T HA 0.216 4.567 4.350 0.001 0.000 0.301 297 T C -0.300 174.370 174.700 -0.050 0.000 1.019 297 T CA 0.794 62.853 62.100 -0.067 0.000 1.152 297 T CB 0.160 68.998 68.868 -0.050 0.000 0.966 297 T HN 0.220 nan 8.240 nan 0.000 0.540 298 M N 2.990 122.560 119.600 -0.050 0.000 2.593 298 M HA 0.654 5.134 4.480 0.001 0.000 0.290 298 M C -1.767 174.506 176.300 -0.046 0.000 1.244 298 M CA -0.787 54.488 55.300 -0.042 0.000 0.857 298 M CB 2.267 34.844 32.600 -0.039 0.000 1.738 298 M HN 0.358 nan 8.290 nan 0.000 0.461 299 V N 3.635 123.524 119.914 -0.043 0.000 2.777 299 V HA 0.539 4.659 4.120 0.001 0.000 0.306 299 V C -1.142 174.931 176.094 -0.035 0.000 1.112 299 V CA -0.629 61.642 62.300 -0.047 0.000 0.917 299 V CB 2.203 33.987 31.823 -0.065 0.000 1.018 299 V HN 0.719 nan 8.190 nan 0.000 0.426 300 I N 2.929 123.481 120.570 -0.030 0.000 2.474 300 I HA 0.536 4.707 4.170 0.001 0.000 0.294 300 I C 0.202 176.306 176.117 -0.021 0.000 1.005 300 I CA -0.484 60.803 61.300 -0.022 0.000 1.113 300 I CB 1.780 39.770 38.000 -0.017 0.000 1.289 300 I HN 0.622 nan 8.210 nan 0.000 0.436 301 D N 4.367 124.757 120.400 -0.018 0.000 2.983 301 D HA -0.199 4.442 4.640 0.001 0.000 0.225 301 D C 1.341 177.629 176.300 -0.020 0.000 1.174 301 D CA 1.725 55.715 54.000 -0.016 0.000 0.831 301 D CB -0.939 39.855 40.800 -0.011 0.000 1.104 301 D HN 1.134 nan 8.370 nan 0.000 0.421 302 G N -0.732 108.051 108.800 -0.030 0.000 2.216 302 G HA2 -0.440 3.520 3.960 0.001 0.000 0.269 302 G HA3 -0.440 3.520 3.960 0.001 0.000 0.269 302 G C 1.295 176.168 174.900 -0.045 0.000 0.981 302 G CA 1.358 46.434 45.100 -0.041 0.000 0.658 302 G HN 0.439 nan 8.290 nan 0.000 0.539 303 K N -1.281 119.099 120.400 -0.032 0.000 2.436 303 K HA 0.337 4.658 4.320 0.001 0.000 0.198 303 K C 1.129 177.717 176.600 -0.021 0.000 1.174 303 K CA 0.176 56.449 56.287 -0.023 0.000 0.951 303 K CB 0.352 32.848 32.500 -0.007 0.000 1.040 303 K HN 0.521 nan 8.250 nan 0.000 0.536 304 M N 2.005 121.592 119.600 -0.022 0.000 2.129 304 M HA 0.251 4.731 4.480 0.001 0.000 0.348 304 M C -1.093 175.190 176.300 -0.028 0.000 1.116 304 M CA -0.453 54.838 55.300 -0.016 0.000 1.022 304 M CB 1.451 34.045 32.600 -0.010 0.000 1.599 304 M HN -0.208 nan 8.290 nan 0.000 0.449 305 V N 5.392 125.292 119.914 -0.023 0.000 2.815 305 V HA 0.629 4.749 4.120 0.001 0.000 0.314 305 V C -1.252 174.836 176.094 -0.011 0.000 1.064 305 V CA -0.618 61.662 62.300 -0.033 0.000 0.952 305 V CB 2.273 34.064 31.823 -0.053 0.000 1.020 305 V HN 0.929 nan 8.190 nan 0.000 0.439 306 K N 4.101 124.488 120.400 -0.023 0.000 2.463 306 K HA 0.749 5.070 4.320 0.001 0.000 0.255 306 K C -2.035 174.540 176.600 -0.043 0.000 0.942 306 K CA -0.525 55.749 56.287 -0.022 0.000 0.814 306 K CB 1.962 34.441 32.500 -0.035 0.000 1.122 306 K HN 0.539 nan 8.250 nan 0.000 0.425 307 V N 3.976 123.866 119.914 -0.040 0.000 2.588 307 V HA 0.445 4.565 4.120 0.001 0.000 0.304 307 V C -0.752 175.217 176.094 -0.208 0.000 1.042 307 V CA -0.971 61.249 62.300 -0.133 0.000 0.877 307 V CB 1.848 33.594 31.823 -0.128 0.000 0.996 307 V HN 0.518 nan 8.190 nan 0.000 0.425 308 V N 2.975 122.709 119.914 -0.300 0.000 2.448 308 V HA 0.669 4.789 4.120 0.001 0.000 0.295 308 V C -0.081 175.721 176.094 -0.487 0.000 1.025 308 V CA -0.185 61.901 62.300 -0.357 0.000 0.859 308 V CB 1.910 33.528 31.823 -0.341 0.000 0.988 308 V HN 0.881 nan 8.190 nan 0.000 0.431 309 S N 3.778 119.192 115.700 -0.477 0.000 2.557 309 S HA 0.650 5.120 4.470 0.001 0.000 0.291 309 S C -1.282 173.147 174.600 -0.285 0.000 1.116 309 S CA -0.580 57.382 58.200 -0.398 0.000 0.992 309 S CB 0.808 63.777 63.200 -0.384 0.000 1.028 309 S HN 0.551 nan 8.310 nan 0.000 0.484 310 W N 3.855 125.025 121.300 -0.217 0.000 2.303 310 W HA 0.589 5.249 4.660 0.001 0.000 0.334 310 W C -0.461 176.070 176.519 0.020 0.000 1.197 310 W CA -0.290 56.896 57.345 -0.265 0.000 1.262 310 W CB 0.715 29.604 29.460 -0.952 0.000 1.153 310 W HN 0.657 nan 8.180 nan 0.000 0.596 311 Y N -0.379 119.991 120.300 0.117 0.000 2.436 311 Y HA 0.257 4.807 4.550 0.000 0.000 0.327 311 Y C -1.191 174.769 175.900 0.100 0.000 1.138 311 Y CA -2.184 55.977 58.100 0.103 0.000 1.042 311 Y CB 0.516 39.029 38.460 0.090 0.000 1.302 311 Y HN 0.328 nan 8.280 nan 0.000 0.439 312 D N 4.204 124.702 120.400 0.163 0.000 2.374 312 D HA 0.046 4.686 4.640 0.001 0.000 0.240 312 D C 0.805 177.175 176.300 0.116 0.000 1.229 312 D CA 0.130 54.178 54.000 0.081 0.000 0.895 312 D CB 0.580 41.462 40.800 0.137 0.000 1.046 312 D HN 0.835 nan 8.370 nan 0.000 0.498 313 N N 3.390 122.068 118.700 -0.038 0.000 2.272 313 N HA -0.202 4.539 4.740 0.001 0.000 0.185 313 N C 0.833 176.440 175.510 0.161 0.000 1.014 313 N CA 1.030 54.130 53.050 0.083 0.000 0.870 313 N CB 0.117 38.548 38.487 -0.092 0.000 0.975 313 N HN 0.554 nan 8.380 nan 0.000 0.433 314 E N 0.121 120.411 120.200 0.151 0.000 2.079 314 E HA 0.018 4.368 4.350 0.001 0.000 0.191 314 E C 1.714 178.423 176.600 0.181 0.000 0.961 314 E CA 1.108 57.614 56.400 0.177 0.000 0.823 314 E CB 0.074 29.903 29.700 0.215 0.000 0.789 314 E HN 0.337 nan 8.360 nan 0.000 0.459 315 T N 0.323 114.961 114.554 0.140 0.000 2.732 315 T HA -0.082 4.269 4.350 0.001 0.000 0.261 315 T C 1.933 176.768 174.700 0.225 0.000 1.040 315 T CA 1.167 63.344 62.100 0.130 0.000 1.145 315 T CB -0.592 68.295 68.868 0.032 0.000 0.866 315 T HN 0.301 nan 8.240 nan 0.000 0.427 316 G N -0.057 108.856 108.800 0.189 0.000 2.418 316 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 316 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 316 G C 1.405 176.444 174.900 0.232 0.000 1.158 316 G CA 0.672 45.880 45.100 0.180 0.000 0.771 316 G HN 0.506 nan 8.290 nan 0.000 0.545 317 Y N 2.062 122.452 120.300 0.151 0.000 2.114 317 Y HA -0.126 4.425 4.550 0.001 0.000 0.284 317 Y C 3.148 179.108 175.900 0.100 0.000 1.143 317 Y CA 1.915 60.089 58.100 0.123 0.000 1.135 317 Y CB -0.200 38.338 38.460 0.131 0.000 0.980 317 Y HN 0.226 nan 8.280 nan 0.000 0.499 318 S N -0.612 115.208 115.700 0.200 0.000 2.400 318 S HA -0.219 4.251 4.470 0.001 0.000 0.232 318 S C 1.768 176.333 174.600 -0.059 0.000 1.025 318 S CA 1.350 59.587 58.200 0.062 0.000 0.993 318 S CB -0.534 62.715 63.200 0.082 0.000 0.808 318 S HN 0.607 nan 8.310 nan 0.000 0.478 319 H N 0.831 119.879 119.070 -0.036 0.000 2.363 319 H HA 0.102 4.658 4.556 0.001 0.000 0.301 319 H C 2.240 177.515 175.328 -0.088 0.000 1.074 319 H CA 0.963 56.983 56.048 -0.048 0.000 1.354 319 H CB 0.102 29.852 29.762 -0.019 0.000 1.397 319 H HN 0.170 nan 8.280 nan 0.000 0.516 320 R N 0.589 121.073 120.500 -0.026 0.000 2.092 320 R HA -0.066 4.274 4.340 0.001 0.000 0.231 320 R C 2.453 178.629 176.300 -0.207 0.000 1.119 320 R CA 0.406 56.429 56.100 -0.128 0.000 0.970 320 R CB -0.894 29.294 30.300 -0.187 0.000 0.864 320 R HN 0.167 nan 8.270 nan 0.000 0.440 321 V N 0.598 120.343 119.914 -0.283 0.000 2.295 321 V HA -0.191 3.929 4.120 0.001 0.000 0.246 321 V C 2.510 178.513 176.094 -0.151 0.000 1.049 321 V CA 1.538 63.693 62.300 -0.242 0.000 1.024 321 V CB -0.415 31.278 31.823 -0.216 0.000 0.648 321 V HN 0.024 nan 8.190 nan 0.000 0.447 322 V N 0.098 119.929 119.914 -0.139 0.000 2.515 322 V HA -0.222 3.898 4.120 0.001 0.000 0.250 322 V C 2.188 178.230 176.094 -0.087 0.000 1.058 322 V CA 2.035 64.261 62.300 -0.122 0.000 1.064 322 V CB -0.638 31.083 31.823 -0.170 0.000 0.675 322 V HN 0.568 nan 8.190 nan 0.000 0.461 323 D N -0.302 120.054 120.400 -0.073 0.000 2.144 323 D HA -0.111 4.529 4.640 0.001 0.000 0.200 323 D C 1.884 178.166 176.300 -0.030 0.000 0.978 323 D CA 0.852 54.830 54.000 -0.037 0.000 0.833 323 D CB -0.209 40.571 40.800 -0.032 0.000 0.961 323 D HN 0.323 nan 8.370 nan 0.000 0.470 324 L N 0.872 122.048 121.223 -0.078 0.000 2.056 324 L HA 0.001 4.342 4.340 0.001 0.000 0.207 324 L C 2.063 178.901 176.870 -0.052 0.000 1.078 324 L CA 1.548 56.341 54.840 -0.080 0.000 0.749 324 L CB -0.889 41.090 42.059 -0.134 0.000 0.901 324 L HN -0.030 nan 8.230 nan 0.000 0.433 325 A N -0.484 122.292 122.820 -0.074 0.000 1.902 325 A HA -0.109 4.211 4.320 0.001 0.000 0.217 325 A C 2.437 179.989 177.584 -0.054 0.000 1.181 325 A CA 1.854 53.845 52.037 -0.077 0.000 0.623 325 A CB -1.161 17.788 19.000 -0.086 0.000 0.818 325 A HN 0.548 nan 8.150 nan 0.000 0.443 326 A N -1.805 120.996 122.820 -0.032 0.000 1.969 326 A HA -0.066 4.255 4.320 0.001 0.000 0.218 326 A C 2.125 179.711 177.584 0.003 0.000 1.169 326 A CA 1.610 53.637 52.037 -0.018 0.000 0.635 326 A CB -0.703 18.291 19.000 -0.010 0.000 0.810 326 A HN 0.732 nan 8.150 nan 0.000 0.445 327 Y N 0.282 120.526 120.300 -0.093 0.000 2.184 327 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 327 Y C 2.015 177.848 175.900 -0.113 0.000 1.129 327 Y CA 1.605 59.651 58.100 -0.089 0.000 1.144 327 Y CB -0.241 38.156 38.460 -0.105 0.000 0.995 327 Y HN 0.238 nan 8.280 nan 0.000 0.513 328 I N 0.249 120.729 120.570 -0.149 0.000 2.151 328 I HA -0.407 3.763 4.170 0.001 0.000 0.243 328 I C 2.657 178.697 176.117 -0.127 0.000 1.080 328 I CA 1.476 62.594 61.300 -0.303 0.000 1.339 328 I CB -0.788 37.030 38.000 -0.303 0.000 1.039 328 I HN 0.385 nan 8.210 nan 0.000 0.409 329 A N 0.620 123.382 122.820 -0.097 0.000 1.908 329 A HA -0.262 4.058 4.320 0.001 0.000 0.218 329 A C 2.464 180.004 177.584 -0.074 0.000 1.181 329 A CA 2.306 54.308 52.037 -0.059 0.000 0.627 329 A CB -0.924 18.045 19.000 -0.052 0.000 0.818 329 A HN 0.564 nan 8.150 nan 0.000 0.445 330 S N -0.529 115.093 115.700 -0.130 0.000 2.419 330 S HA -0.134 4.336 4.470 0.001 0.000 0.233 330 S C 1.614 176.134 174.600 -0.132 0.000 1.016 330 S CA 1.393 59.511 58.200 -0.135 0.000 0.974 330 S CB -0.221 62.876 63.200 -0.172 0.000 0.786 330 S HN 0.468 nan 8.310 nan 0.000 0.492 331 K N 1.422 121.738 120.400 -0.140 0.000 2.418 331 K HA 0.268 4.588 4.320 0.001 0.000 0.195 331 K C 1.048 177.646 176.600 -0.004 0.000 1.035 331 K CA 0.694 56.945 56.287 -0.060 0.000 1.003 331 K CB -0.421 32.106 32.500 0.045 0.000 0.793 331 K HN 0.642 nan 8.250 nan 0.000 0.494 332 G N 1.493 110.296 108.800 0.005 0.000 3.367 332 G HA2 -0.098 3.862 3.960 0.001 0.000 0.686 332 G HA3 -0.098 3.862 3.960 0.001 0.000 0.686 332 G C -1.113 173.817 174.900 0.050 0.000 1.146 332 G CA -0.894 44.214 45.100 0.014 0.000 0.913 332 G HN -0.027 nan 8.290 nan 0.000 0.554 333 L N 0.000 121.246 121.223 0.039 0.000 2.949 333 L HA 0.000 4.340 4.340 0.001 0.000 0.249 333 L CA 0.000 54.873 54.840 0.056 0.000 0.813 333 L CB 0.000 42.079 42.059 0.034 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502