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 3lsw_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTIVVTTILE SPYVMYKKNH EQLEGNERYE GYCVDLAYEI AKHVRIKYKL DATA SEQUENCE SIVGDGKYGA RDPETKIWNG MVGELVYGRA DIAVAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLAKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VYEKMWSYMK SAEPSVFTKT TADGVARVRK SKGKFAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGVA TPKGSALGTP VNLAVLKLSE QGILDKLKNK DATA SEQUENCE WWYDKGEc 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.313 176.300 0.022 0.000 0.893 4 R CA 0.000 56.108 56.100 0.014 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 T N 4.220 118.786 114.554 0.021 0.000 2.749 5 T HA 0.547 4.918 4.350 0.036 0.000 0.295 5 T C 0.665 175.390 174.700 0.043 0.000 0.936 5 T CA -0.363 61.756 62.100 0.031 0.000 1.060 5 T CB 0.657 69.534 68.868 0.014 0.000 0.904 5 T HN 0.186 nan 8.240 nan 0.000 0.500 6 I N 0.799 121.411 120.570 0.071 0.000 2.566 6 I HA 0.684 4.876 4.170 0.036 0.000 0.303 6 I C -0.330 175.835 176.117 0.080 0.000 0.983 6 I CA -1.052 60.285 61.300 0.061 0.000 1.235 6 I CB 1.024 39.053 38.000 0.049 0.000 1.386 6 I HN 0.181 nan 8.210 nan 0.000 0.494 7 V N 6.107 126.050 119.914 0.048 0.000 2.406 7 V HA 0.242 4.383 4.120 0.036 0.000 0.272 7 V C 0.159 176.274 176.094 0.035 0.000 1.043 7 V CA -0.503 61.824 62.300 0.045 0.000 0.915 7 V CB 1.130 32.967 31.823 0.023 0.000 0.988 7 V HN 0.572 nan 8.190 nan 0.000 0.466 8 V N 4.658 124.607 119.914 0.058 0.000 2.311 8 V HA 0.263 4.405 4.120 0.036 0.000 0.275 8 V C 0.542 176.625 176.094 -0.018 0.000 1.022 8 V CA -0.192 62.120 62.300 0.019 0.000 0.830 8 V CB 1.558 33.414 31.823 0.056 0.000 1.012 8 V HN 0.936 nan 8.190 nan 0.000 0.452 9 T N 4.098 118.622 114.554 -0.049 0.000 2.897 9 T HA 0.520 4.891 4.350 0.036 0.000 0.294 9 T C -0.031 174.603 174.700 -0.110 0.000 1.004 9 T CA 0.369 62.424 62.100 -0.074 0.000 1.106 9 T CB 1.077 69.905 68.868 -0.068 0.000 0.949 9 T HN 0.912 nan 8.240 nan 0.000 0.520 10 T N 3.203 117.665 114.554 -0.154 0.000 2.665 10 T HA 0.659 5.030 4.350 0.036 0.000 0.303 10 T C -1.861 172.687 174.700 -0.253 0.000 1.334 10 T CA -0.672 61.308 62.100 -0.200 0.000 1.011 10 T CB 1.007 69.751 68.868 -0.207 0.000 1.573 10 T HN 0.677 nan 8.240 nan 0.000 0.492 11 I N 1.336 121.732 120.570 -0.291 0.000 2.722 11 I HA 0.532 4.724 4.170 0.036 0.000 0.295 11 I C -1.356 174.591 176.117 -0.283 0.000 1.161 11 I CA -1.229 59.881 61.300 -0.318 0.000 1.032 11 I CB 1.754 39.466 38.000 -0.481 0.000 1.244 11 I HN 0.593 nan 8.210 nan 0.000 0.421 12 L N 6.212 127.280 121.223 -0.258 0.000 2.407 12 L HA 0.341 4.703 4.340 0.036 0.000 0.282 12 L C -0.591 176.199 176.870 -0.134 0.000 1.110 12 L CA 0.379 55.075 54.840 -0.240 0.000 0.863 12 L CB 0.032 41.928 42.059 -0.272 0.000 1.207 12 L HN 0.466 nan 8.230 nan 0.000 0.454 13 E N 2.146 122.295 120.200 -0.086 0.000 2.287 13 E HA 0.303 4.675 4.350 0.036 0.000 0.274 13 E C -1.200 175.417 176.600 0.028 0.000 0.896 13 E CA -0.362 56.058 56.400 0.035 0.000 0.788 13 E CB 1.533 31.297 29.700 0.107 0.000 1.244 13 E HN 0.364 nan 8.360 nan 0.000 0.408 14 S N 5.609 121.270 115.700 -0.064 0.000 2.565 14 S HA 0.308 4.799 4.470 0.036 0.000 0.276 14 S C -1.921 172.244 174.600 -0.725 0.000 1.326 14 S CA -0.876 57.120 58.200 -0.341 0.000 1.045 14 S CB 1.015 64.094 63.200 -0.201 0.000 0.918 14 S HN 0.504 nan 8.310 nan 0.000 0.505 15 P HA 0.208 nan 4.420 nan 0.000 0.254 15 P C -0.213 176.527 177.300 -0.933 0.000 1.620 15 P CA -0.086 62.285 63.100 -1.214 0.000 1.050 15 P CB -0.090 30.657 31.700 -1.587 0.000 1.539 16 Y N -0.139 119.888 120.300 -0.454 0.000 2.206 16 Y HA 0.038 4.608 4.550 0.032 0.000 0.292 16 Y C 1.396 177.095 175.900 -0.334 0.000 1.123 16 Y CA 0.832 58.766 58.100 -0.276 0.000 1.142 16 Y CB -0.127 38.256 38.460 -0.128 0.000 1.006 16 Y HN -0.243 nan 8.280 nan 0.000 0.518 17 V N 1.331 121.154 119.914 -0.152 0.000 2.668 17 V HA 0.392 4.533 4.120 0.036 0.000 0.304 17 V C -0.608 175.345 176.094 -0.235 0.000 1.071 17 V CA -0.979 61.183 62.300 -0.231 0.000 0.894 17 V CB 1.821 33.480 31.823 -0.273 0.000 1.008 17 V HN 0.102 nan 8.190 nan 0.000 0.425 18 M N 3.229 122.713 119.600 -0.194 0.000 2.550 18 M HA 0.583 5.085 4.480 0.036 0.000 0.292 18 M C -1.514 174.763 176.300 -0.039 0.000 1.221 18 M CA -0.749 54.462 55.300 -0.148 0.000 0.873 18 M CB 2.798 35.332 32.600 -0.111 0.000 1.727 18 M HN 0.488 nan 8.290 nan 0.000 0.459 19 Y N 1.887 122.166 120.300 -0.035 0.000 2.526 19 Y HA 0.147 4.706 4.550 0.015 0.000 0.330 19 Y C 0.696 176.561 175.900 -0.058 0.000 1.156 19 Y CA 0.194 58.200 58.100 -0.157 0.000 1.419 19 Y CB 0.288 38.367 38.460 -0.634 0.000 1.250 19 Y HN 0.379 nan 8.280 nan 0.000 0.540 20 K N 2.663 123.170 120.400 0.178 0.000 2.380 20 K HA -0.060 4.281 4.320 0.036 0.000 0.267 20 K C 1.410 178.127 176.600 0.196 0.000 0.990 20 K CA -0.274 56.110 56.287 0.161 0.000 0.946 20 K CB 0.635 33.209 32.500 0.124 0.000 0.937 20 K HN 0.688 nan 8.250 nan 0.000 0.491 21 K N 1.758 122.248 120.400 0.149 0.000 2.107 21 K HA -0.239 4.102 4.320 0.036 0.000 0.211 21 K C 0.818 177.491 176.600 0.121 0.000 1.049 21 K CA 2.243 58.609 56.287 0.132 0.000 0.927 21 K CB -0.011 32.541 32.500 0.085 0.000 0.714 21 K HN 0.602 nan 8.250 nan 0.000 0.452 22 N N -0.144 118.604 118.700 0.080 0.000 2.389 22 N HA -0.038 4.724 4.740 0.036 0.000 0.260 22 N C 0.658 176.134 175.510 -0.056 0.000 1.191 22 N CA 0.055 53.100 53.050 -0.008 0.000 0.885 22 N CB -0.512 37.967 38.487 -0.014 0.000 1.162 22 N HN 0.479 nan 8.380 nan 0.000 0.512 23 H N -0.144 118.881 119.070 -0.075 0.000 2.460 23 H HA -0.013 4.561 4.556 0.030 0.000 0.297 23 H C 0.880 176.110 175.328 -0.163 0.000 1.103 23 H CA 1.506 57.479 56.048 -0.125 0.000 1.292 23 H CB -0.098 29.576 29.762 -0.147 0.000 1.376 23 H HN 0.322 nan 8.280 nan 0.000 0.531 24 E N 0.390 120.136 120.200 -0.757 0.000 2.418 24 E HA -0.107 4.264 4.350 0.036 0.000 0.197 24 E C 1.462 177.911 176.600 -0.252 0.000 1.026 24 E CA 0.647 56.728 56.400 -0.530 0.000 0.862 24 E CB 0.081 29.452 29.700 -0.549 0.000 0.799 24 E HN 0.745 nan 8.360 nan 0.000 0.518 25 Q N -0.063 119.623 119.800 -0.191 0.000 2.282 25 Q HA 0.192 4.554 4.340 0.036 0.000 0.206 25 Q C 0.231 176.181 176.000 -0.085 0.000 0.878 25 Q CA 0.041 55.776 55.803 -0.113 0.000 0.944 25 Q CB 0.694 29.380 28.738 -0.086 0.000 1.100 25 Q HN 0.176 nan 8.270 nan 0.000 0.509 26 L N -0.057 121.112 121.223 -0.090 0.000 2.304 26 L HA 0.506 4.867 4.340 0.036 0.000 0.268 26 L C -0.166 176.662 176.870 -0.070 0.000 1.010 26 L CA -0.829 53.971 54.840 -0.066 0.000 0.813 26 L CB 1.777 43.803 42.059 -0.054 0.000 1.315 26 L HN -0.058 nan 8.230 nan 0.000 0.445 27 E N -0.738 119.427 120.200 -0.058 0.000 2.369 27 E HA 0.550 4.922 4.350 0.036 0.000 0.270 27 E C -0.182 176.390 176.600 -0.045 0.000 0.909 27 E CA -0.194 56.177 56.400 -0.048 0.000 0.775 27 E CB 2.251 31.932 29.700 -0.032 0.000 1.270 27 E HN 0.774 nan 8.360 nan 0.000 0.445 28 G N 2.110 110.896 108.800 -0.022 0.000 2.574 28 G HA2 -0.369 3.613 3.960 0.036 0.000 0.282 28 G HA3 -0.369 3.613 3.960 0.036 0.000 0.282 28 G C 0.569 175.487 174.900 0.032 0.000 1.257 28 G CA 0.412 45.520 45.100 0.013 0.000 0.956 28 G HN 0.623 nan 8.290 nan 0.000 0.560 29 N N 1.246 119.975 118.700 0.049 0.000 2.348 29 N HA -0.052 4.710 4.740 0.036 0.000 0.185 29 N C 1.916 177.481 175.510 0.091 0.000 1.019 29 N CA 1.507 54.633 53.050 0.127 0.000 0.880 29 N CB -0.207 38.291 38.487 0.019 0.000 0.965 29 N HN 0.568 nan 8.380 nan 0.000 0.437 30 E N 0.655 120.856 120.200 0.001 0.000 2.338 30 E HA -0.062 4.310 4.350 0.036 0.000 0.197 30 E C 1.632 178.190 176.600 -0.068 0.000 1.007 30 E CA 0.279 56.670 56.400 -0.014 0.000 0.849 30 E CB -0.105 29.581 29.700 -0.023 0.000 0.774 30 E HN 0.435 nan 8.360 nan 0.000 0.506 31 R N -0.389 119.976 120.500 -0.225 0.000 2.193 31 R HA -0.082 4.280 4.340 0.036 0.000 0.229 31 R C 0.184 176.270 176.300 -0.357 0.000 1.110 31 R CA 0.825 56.691 56.100 -0.389 0.000 0.988 31 R CB 0.016 29.857 30.300 -0.765 0.000 0.871 31 R HN 0.120 nan 8.270 nan 0.000 0.458 32 Y N -0.119 120.234 120.300 0.088 0.000 2.562 32 Y HA 0.330 4.897 4.550 0.028 0.000 0.343 32 Y C -0.063 175.840 175.900 0.004 0.000 1.025 32 Y CA -1.564 56.549 58.100 0.021 0.000 1.082 32 Y CB 1.573 40.011 38.460 -0.035 0.000 1.264 32 Y HN -0.021 nan 8.280 nan 0.000 0.478 33 E N -0.035 120.240 120.200 0.125 0.000 2.433 33 E HA 0.837 5.208 4.350 0.036 0.000 0.278 33 E C -0.684 175.723 176.600 -0.322 0.000 0.976 33 E CA -1.189 55.219 56.400 0.013 0.000 0.793 33 E CB 2.670 32.469 29.700 0.165 0.000 1.311 33 E HN 0.925 nan 8.360 nan 0.000 0.460 34 G N -0.041 108.307 108.800 -0.754 0.000 2.369 34 G HA2 -0.133 3.848 3.960 0.036 0.000 0.295 34 G HA3 -0.133 3.848 3.960 0.036 0.000 0.295 34 G C -0.634 173.456 174.900 -1.350 0.000 1.298 34 G CA -0.302 43.763 45.100 -1.725 0.000 0.940 34 G HN 0.606 nan 8.290 nan 0.000 0.536 35 Y N -0.064 119.383 120.300 -1.422 0.000 2.128 35 Y HA -0.085 4.486 4.550 0.035 0.000 0.284 35 Y C 2.964 178.761 175.900 -0.171 0.000 1.154 35 Y CA 3.066 60.845 58.100 -0.535 0.000 1.149 35 Y CB -0.403 38.005 38.460 -0.087 0.000 0.976 35 Y HN 0.538 nan 8.280 nan 0.000 0.505 36 C N -1.107 118.271 119.300 0.129 0.000 2.464 36 C HA -0.050 4.431 4.460 0.036 0.000 0.278 36 C C 2.751 177.695 174.990 -0.077 0.000 1.375 36 C CA 0.762 59.811 59.018 0.051 0.000 1.761 36 C CB -1.088 26.702 27.740 0.084 0.000 1.944 36 C HN 0.488 nan 8.230 nan 0.000 0.509 37 V N 1.246 121.099 119.914 -0.101 0.000 2.307 37 V HA -0.190 3.951 4.120 0.036 0.000 0.245 37 V C 2.120 178.232 176.094 0.031 0.000 1.045 37 V CA 2.170 64.459 62.300 -0.020 0.000 1.024 37 V CB -0.647 31.166 31.823 -0.017 0.000 0.651 37 V HN 0.446 nan 8.190 nan 0.000 0.449 38 D N -0.068 120.326 120.400 -0.009 0.000 2.117 38 D HA -0.146 4.516 4.640 0.036 0.000 0.197 38 D C 1.960 178.268 176.300 0.013 0.000 0.987 38 D CA 1.136 55.172 54.000 0.059 0.000 0.829 38 D CB -0.322 40.550 40.800 0.121 0.000 0.961 38 D HN 0.333 nan 8.370 nan 0.000 0.460 39 L N 0.919 122.047 121.223 -0.158 0.000 2.046 39 L HA -0.075 4.286 4.340 0.036 0.000 0.208 39 L C 2.119 178.894 176.870 -0.158 0.000 1.077 39 L CA 1.796 56.507 54.840 -0.216 0.000 0.747 39 L CB -0.799 41.034 42.059 -0.377 0.000 0.896 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -1.296 121.432 122.820 -0.155 0.000 1.908 40 A HA -0.312 4.030 4.320 0.036 0.000 0.218 40 A C 2.322 179.729 177.584 -0.295 0.000 1.181 40 A CA 1.952 53.831 52.037 -0.263 0.000 0.627 40 A CB -1.278 17.569 19.000 -0.254 0.000 0.818 40 A HN 0.662 nan 8.150 nan 0.000 0.445 41 Y N 0.753 120.968 120.300 -0.143 0.000 2.145 41 Y HA -0.204 4.367 4.550 0.035 0.000 0.286 41 Y C 2.361 178.243 175.900 -0.029 0.000 1.145 41 Y CA 2.210 60.312 58.100 0.004 0.000 1.148 41 Y CB -0.078 38.446 38.460 0.106 0.000 0.981 41 Y HN 0.336 nan 8.280 nan 0.000 0.507 42 E N 0.464 120.665 120.200 0.002 0.000 2.072 42 E HA -0.189 4.182 4.350 0.036 0.000 0.191 42 E C 2.369 178.954 176.600 -0.025 0.000 0.985 42 E CA 1.633 58.017 56.400 -0.026 0.000 0.801 42 E CB -0.434 29.314 29.700 0.080 0.000 0.750 42 E HN 0.612 nan 8.360 nan 0.000 0.452 43 I N 1.315 121.835 120.570 -0.083 0.000 2.163 43 I HA -0.280 3.911 4.170 0.036 0.000 0.243 43 I C 2.542 178.587 176.117 -0.120 0.000 1.085 43 I CA 1.283 62.531 61.300 -0.086 0.000 1.347 43 I CB -0.381 37.532 38.000 -0.145 0.000 1.044 43 I HN 0.004 nan 8.210 nan 0.000 0.408 44 A N 0.548 123.219 122.820 -0.249 0.000 1.972 44 A HA -0.263 4.079 4.320 0.036 0.000 0.219 44 A C 2.380 179.866 177.584 -0.164 0.000 1.169 44 A CA 1.917 53.822 52.037 -0.220 0.000 0.635 44 A CB -0.547 18.274 19.000 -0.299 0.000 0.810 44 A HN 0.401 nan 8.150 nan 0.000 0.446 45 K N -1.187 119.053 120.400 -0.268 0.000 2.057 45 K HA -0.214 4.127 4.320 0.036 0.000 0.207 45 K C 1.930 178.379 176.600 -0.253 0.000 1.049 45 K CA 1.626 57.726 56.287 -0.311 0.000 0.931 45 K CB -0.313 31.897 32.500 -0.482 0.000 0.714 45 K HN 0.651 nan 8.250 nan 0.000 0.440 46 H N -0.593 118.402 119.070 -0.124 0.000 2.403 46 H HA -0.018 4.559 4.556 0.035 0.000 0.298 46 H C 1.945 177.235 175.328 -0.065 0.000 1.059 46 H CA 1.413 57.413 56.048 -0.079 0.000 1.363 46 H CB 0.419 30.140 29.762 -0.068 0.000 1.410 46 H HN 0.052 nan 8.280 nan 0.000 0.528 47 V N 0.458 120.396 119.914 0.039 0.000 3.406 47 V HA -0.037 4.104 4.120 0.036 0.000 0.263 47 V C 0.624 176.711 176.094 -0.012 0.000 1.172 47 V CA 0.320 62.624 62.300 0.006 0.000 1.140 47 V CB -0.447 31.366 31.823 -0.017 0.000 0.784 47 V HN 0.443 nan 8.190 nan 0.000 0.467 48 R N 0.723 121.206 120.500 -0.029 0.000 3.209 48 R HA -0.176 4.185 4.340 0.036 0.000 0.252 48 R C -0.353 175.944 176.300 -0.005 0.000 0.958 48 R CA 0.698 56.782 56.100 -0.027 0.000 0.651 48 R CB -1.820 28.467 30.300 -0.022 0.000 1.142 48 R HN 0.718 nan 8.270 nan 0.000 0.441 49 I N -2.980 117.596 120.570 0.009 0.000 2.689 49 I HA 0.526 4.717 4.170 0.036 0.000 0.299 49 I C -0.050 176.136 176.117 0.115 0.000 1.059 49 I CA -1.308 60.019 61.300 0.045 0.000 1.055 49 I CB 2.168 40.190 38.000 0.036 0.000 1.243 49 I HN -0.095 nan 8.210 nan 0.000 0.425 50 K N 3.696 124.161 120.400 0.108 0.000 2.144 50 K HA 0.552 4.894 4.320 0.036 0.000 0.270 50 K C -1.382 175.335 176.600 0.196 0.000 1.005 50 K CA -0.451 55.913 56.287 0.128 0.000 0.932 50 K CB 1.256 33.779 32.500 0.038 0.000 1.021 50 K HN 0.678 nan 8.250 nan 0.000 0.462 51 Y N -1.340 118.967 120.300 0.010 0.000 2.638 51 Y HA 0.585 5.155 4.550 0.034 0.000 0.335 51 Y C -1.482 174.434 175.900 0.027 0.000 1.155 51 Y CA -1.542 56.565 58.100 0.011 0.000 1.046 51 Y CB 1.288 39.750 38.460 0.002 0.000 1.303 51 Y HN 0.381 nan 8.280 nan 0.000 0.460 52 K N 2.345 122.773 120.400 0.047 0.000 2.471 52 K HA 0.596 4.938 4.320 0.036 0.000 0.252 52 K C -1.896 174.773 176.600 0.114 0.000 0.938 52 K CA -0.495 55.790 56.287 -0.002 0.000 0.796 52 K CB 1.364 33.870 32.500 0.009 0.000 1.161 52 K HN 0.866 nan 8.250 nan 0.000 0.425 53 L N 2.701 123.999 121.223 0.126 0.000 2.380 53 L HA 0.321 4.682 4.340 0.036 0.000 0.273 53 L C -0.031 176.861 176.870 0.037 0.000 1.138 53 L CA -0.306 54.587 54.840 0.088 0.000 0.832 53 L CB 1.417 43.514 42.059 0.063 0.000 1.124 53 L HN 0.656 nan 8.230 nan 0.000 0.454 54 S N 4.487 120.169 115.700 -0.031 0.000 2.756 54 S HA 0.451 4.943 4.470 0.036 0.000 0.303 54 S C -0.428 174.112 174.600 -0.100 0.000 1.135 54 S CA -0.819 57.365 58.200 -0.026 0.000 1.066 54 S CB 0.520 63.722 63.200 0.003 0.000 1.008 54 S HN 0.340 nan 8.310 nan 0.000 0.482 55 I N 4.632 125.127 120.570 -0.125 0.000 2.598 55 I HA 0.108 4.300 4.170 0.036 0.000 0.284 55 I C 1.012 177.076 176.117 -0.089 0.000 1.140 55 I CA -0.106 61.096 61.300 -0.163 0.000 1.420 55 I CB 0.657 38.562 38.000 -0.158 0.000 1.387 55 I HN 0.493 nan 8.210 nan 0.000 0.553 56 V N 7.986 127.833 119.914 -0.111 0.000 2.557 56 V HA 0.056 4.198 4.120 0.036 0.000 0.301 56 V C 1.637 177.705 176.094 -0.044 0.000 1.026 56 V CA 0.840 63.096 62.300 -0.074 0.000 1.137 56 V CB 0.987 32.750 31.823 -0.100 0.000 0.917 56 V HN 1.034 nan 8.190 nan 0.000 0.484 57 G N 5.033 113.825 108.800 -0.012 0.000 2.440 57 G HA2 -0.260 3.722 3.960 0.036 0.000 0.218 57 G HA3 -0.260 3.722 3.960 0.036 0.000 0.218 57 G C 0.954 175.857 174.900 0.006 0.000 1.154 57 G CA 0.948 46.051 45.100 0.005 0.000 0.767 57 G HN 1.003 nan 8.290 nan 0.000 0.552 58 D N -0.356 120.048 120.400 0.006 0.000 2.349 58 D HA 0.186 4.848 4.640 0.036 0.000 0.224 58 D C 1.730 178.032 176.300 0.004 0.000 1.029 58 D CA 0.666 54.674 54.000 0.014 0.000 0.879 58 D CB -0.747 40.071 40.800 0.029 0.000 0.906 58 D HN 0.551 nan 8.370 nan 0.000 0.528 59 G N 0.233 109.016 108.800 -0.028 0.000 2.198 59 G HA2 -0.327 3.654 3.960 0.036 0.000 0.260 59 G HA3 -0.327 3.654 3.960 0.036 0.000 0.260 59 G C -0.017 174.842 174.900 -0.069 0.000 1.025 59 G CA 0.527 45.592 45.100 -0.058 0.000 0.769 59 G HN 0.516 nan 8.290 nan 0.000 0.507 60 K N -1.719 118.643 120.400 -0.064 0.000 2.281 60 K HA 0.616 4.957 4.320 0.036 0.000 0.242 60 K C 0.572 177.120 176.600 -0.087 0.000 0.971 60 K CA -1.110 55.173 56.287 -0.007 0.000 0.834 60 K CB 1.268 33.815 32.500 0.079 0.000 1.181 60 K HN -0.006 nan 8.250 nan 0.000 0.435 61 Y N 0.529 120.859 120.300 0.051 0.000 2.153 61 Y HA 0.098 4.669 4.550 0.035 0.000 0.289 61 Y C 1.140 177.095 175.900 0.092 0.000 1.119 61 Y CA 1.115 59.243 58.100 0.047 0.000 1.116 61 Y CB 0.493 38.980 38.460 0.044 0.000 1.004 61 Y HN 0.774 nan 8.280 nan 0.000 0.501 62 G N -0.851 108.135 108.800 0.310 0.000 2.088 62 G HA2 0.500 4.482 3.960 0.036 0.000 0.222 62 G HA3 0.500 4.482 3.960 0.036 0.000 0.222 62 G C -1.792 173.343 174.900 0.392 0.000 1.690 62 G CA -0.403 44.893 45.100 0.327 0.000 0.923 62 G HN 0.423 nan 8.290 nan 0.000 0.730 63 A N 2.208 125.220 122.820 0.321 0.000 2.566 63 A HA 0.945 5.286 4.320 0.036 0.000 0.292 63 A C -0.328 177.105 177.584 -0.252 0.000 1.112 63 A CA -0.839 51.258 52.037 0.100 0.000 0.707 63 A CB 1.845 20.857 19.000 0.019 0.000 1.302 63 A HN 1.053 nan 8.150 nan 0.000 0.409 64 R N 1.332 121.344 120.500 -0.813 0.000 2.255 64 R HA 0.238 4.600 4.340 0.036 0.000 0.326 64 R C -0.960 175.057 176.300 -0.472 0.000 0.986 64 R CA -0.489 54.983 56.100 -1.047 0.000 0.847 64 R CB 0.713 30.028 30.300 -1.642 0.000 1.111 64 R HN 0.851 nan 8.270 nan 0.000 0.452 65 D N 6.268 126.488 120.400 -0.299 0.000 2.450 65 D HA 0.001 4.662 4.640 0.036 0.000 0.247 65 D C -1.470 174.734 176.300 -0.162 0.000 1.162 65 D CA -1.422 52.477 54.000 -0.169 0.000 0.879 65 D CB 1.581 42.321 40.800 -0.100 0.000 1.163 65 D HN 0.389 nan 8.370 nan 0.000 0.472 66 P HA -0.101 nan 4.420 nan 0.000 0.221 66 P C 1.053 178.315 177.300 -0.063 0.000 1.150 66 P CA 0.838 63.883 63.100 -0.093 0.000 0.800 66 P CB 0.565 32.227 31.700 -0.063 0.000 0.787 67 E N 0.379 120.547 120.200 -0.052 0.000 2.011 67 E HA -0.106 4.265 4.350 0.036 0.000 0.191 67 E C 1.981 178.560 176.600 -0.036 0.000 0.979 67 E CA 2.010 58.389 56.400 -0.035 0.000 0.822 67 E CB -0.407 29.277 29.700 -0.026 0.000 0.782 67 E HN 0.164 nan 8.360 nan 0.000 0.459 68 T N -1.403 113.128 114.554 -0.039 0.000 2.995 68 T HA -0.022 4.349 4.350 0.036 0.000 0.269 68 T C 0.832 175.514 174.700 -0.030 0.000 1.091 68 T CA 0.878 62.960 62.100 -0.030 0.000 1.128 68 T CB 0.024 68.874 68.868 -0.030 0.000 0.891 68 T HN 0.160 nan 8.240 nan 0.000 0.492 69 K N 0.164 120.525 120.400 -0.066 0.000 3.446 69 K HA -0.110 4.231 4.320 0.036 0.000 0.312 69 K C -0.138 176.423 176.600 -0.065 0.000 1.329 69 K CA 0.501 56.735 56.287 -0.088 0.000 0.935 69 K CB -2.460 30.026 32.500 -0.022 0.000 1.281 69 K HN 0.577 nan 8.250 nan 0.000 0.457 70 I N 0.760 121.309 120.570 -0.035 0.000 2.395 70 I HA 0.120 4.312 4.170 0.036 0.000 0.289 70 I C 0.710 176.873 176.117 0.077 0.000 1.023 70 I CA -0.574 60.785 61.300 0.099 0.000 1.350 70 I CB 0.392 38.409 38.000 0.027 0.000 1.409 70 I HN -0.040 nan 8.210 nan 0.000 0.507 71 W N 6.325 127.803 121.300 0.297 0.000 2.266 71 W HA 0.154 4.833 4.660 0.033 0.000 0.317 71 W C 0.528 177.177 176.519 0.216 0.000 1.310 71 W CA -0.152 57.316 57.345 0.205 0.000 1.207 71 W CB 0.392 29.916 29.460 0.107 0.000 1.199 71 W HN 0.523 nan 8.180 nan 0.000 0.544 72 N N 1.756 120.664 118.700 0.347 0.000 2.671 72 N HA 0.786 5.548 4.740 0.036 0.000 0.303 72 N C 0.542 176.189 175.510 0.228 0.000 1.277 72 N CA 0.049 53.240 53.050 0.234 0.000 0.933 72 N CB 0.148 38.714 38.487 0.132 0.000 1.190 72 N HN 0.699 nan 8.380 nan 0.000 0.600 73 G N -0.862 108.021 108.800 0.139 0.000 2.645 73 G HA2 -0.298 3.684 3.960 0.036 0.000 0.246 73 G HA3 -0.298 3.684 3.960 0.036 0.000 0.246 73 G C 0.638 175.574 174.900 0.059 0.000 1.322 73 G CA 0.414 45.565 45.100 0.085 0.000 0.898 73 G HN 0.669 nan 8.290 nan 0.000 0.573 74 M N -0.529 119.071 119.600 0.001 0.000 2.159 74 M HA -0.114 4.387 4.480 0.036 0.000 0.263 74 M C 2.781 179.064 176.300 -0.028 0.000 1.063 74 M CA 2.070 57.350 55.300 -0.032 0.000 1.110 74 M CB -0.602 31.953 32.600 -0.074 0.000 1.374 74 M HN 0.392 nan 8.290 nan 0.000 0.411 75 V N 0.376 120.293 119.914 0.006 0.000 2.287 75 V HA -0.222 3.919 4.120 0.036 0.000 0.248 75 V C 2.591 178.617 176.094 -0.114 0.000 1.053 75 V CA 2.266 64.504 62.300 -0.104 0.000 1.027 75 V CB -1.681 30.081 31.823 -0.103 0.000 0.646 75 V HN 0.638 nan 8.190 nan 0.000 0.447 76 G N -0.574 108.285 108.800 0.099 0.000 2.432 76 G HA2 -0.199 3.783 3.960 0.036 0.000 0.219 76 G HA3 -0.199 3.783 3.960 0.036 0.000 0.219 76 G C 1.450 176.432 174.900 0.135 0.000 1.135 76 G CA 0.559 45.779 45.100 0.200 0.000 0.767 76 G HN 0.488 nan 8.290 nan 0.000 0.550 77 E N 0.484 120.727 120.200 0.072 0.000 2.110 77 E HA -0.066 4.306 4.350 0.036 0.000 0.193 77 E C 2.651 179.235 176.600 -0.028 0.000 0.988 77 E CA 0.543 56.970 56.400 0.045 0.000 0.804 77 E CB -0.293 29.412 29.700 0.008 0.000 0.745 77 E HN 0.467 nan 8.360 nan 0.000 0.458 78 L N 0.155 121.311 121.223 -0.112 0.000 2.044 78 L HA -0.120 4.242 4.340 0.036 0.000 0.205 78 L C 2.576 179.306 176.870 -0.232 0.000 1.075 78 L CA 0.601 55.340 54.840 -0.169 0.000 0.747 78 L CB -0.522 41.399 42.059 -0.229 0.000 0.903 78 L HN -0.040 nan 8.230 nan 0.000 0.435 79 V N -0.941 118.752 119.914 -0.369 0.000 2.332 79 V HA -0.299 3.842 4.120 0.036 0.000 0.248 79 V C 1.861 177.620 176.094 -0.557 0.000 1.055 79 V CA 1.796 63.756 62.300 -0.566 0.000 1.038 79 V CB -0.653 30.651 31.823 -0.865 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.196 120.482 120.300 -0.024 0.000 2.466 80 Y HA 0.455 5.025 4.550 0.034 0.000 0.272 80 Y C 1.821 177.715 175.900 -0.011 0.000 1.169 80 Y CA 0.124 58.223 58.100 -0.001 0.000 1.285 80 Y CB -0.268 38.205 38.460 0.022 0.000 1.078 80 Y HN 0.311 nan 8.280 nan 0.000 0.523 81 G N 0.511 109.329 108.800 0.031 0.000 2.137 81 G HA2 -0.312 3.670 3.960 0.036 0.000 0.237 81 G HA3 -0.312 3.670 3.960 0.036 0.000 0.237 81 G C 1.221 176.137 174.900 0.028 0.000 1.002 81 G CA 0.268 45.377 45.100 0.015 0.000 0.702 81 G HN 0.447 nan 8.290 nan 0.000 0.515 82 R N -0.298 120.227 120.500 0.040 0.000 2.280 82 R HA 0.533 4.895 4.340 0.036 0.000 0.195 82 R C 1.108 177.415 176.300 0.012 0.000 0.935 82 R CA 0.999 57.120 56.100 0.034 0.000 1.033 82 R CB 0.508 30.840 30.300 0.053 0.000 0.964 82 R HN 0.698 nan 8.270 nan 0.000 0.489 83 A N 0.120 122.935 122.820 -0.008 0.000 2.498 83 A HA 0.330 4.672 4.320 0.036 0.000 0.298 83 A C -0.626 176.935 177.584 -0.038 0.000 1.075 83 A CA -0.803 51.222 52.037 -0.021 0.000 0.714 83 A CB 1.606 20.587 19.000 -0.033 0.000 1.299 83 A HN -0.041 nan 8.150 nan 0.000 0.407 84 D N 0.108 120.489 120.400 -0.032 0.000 2.301 84 D HA 0.177 4.838 4.640 0.036 0.000 0.206 84 D C 0.081 176.342 176.300 -0.064 0.000 0.979 84 D CA 1.183 55.158 54.000 -0.042 0.000 0.874 84 D CB 0.727 41.514 40.800 -0.021 0.000 0.968 84 D HN 0.494 nan 8.370 nan 0.000 0.510 85 I N -0.324 120.207 120.570 -0.065 0.000 2.918 85 I HA 0.442 4.633 4.170 0.036 0.000 0.301 85 I C -2.034 174.033 176.117 -0.084 0.000 1.312 85 I CA -0.825 60.424 61.300 -0.083 0.000 1.007 85 I CB 2.238 40.190 38.000 -0.079 0.000 1.281 85 I HN -0.209 nan 8.210 nan 0.000 0.440 86 A N 6.277 129.042 122.820 -0.093 0.000 2.318 86 A HA 0.755 5.096 4.320 0.036 0.000 0.317 86 A C -1.481 176.071 177.584 -0.053 0.000 1.159 86 A CA -0.458 51.532 52.037 -0.078 0.000 0.799 86 A CB 1.439 20.390 19.000 -0.081 0.000 1.194 86 A HN 0.422 nan 8.150 nan 0.000 0.479 87 V N 2.162 122.033 119.914 -0.072 0.000 2.325 87 V HA 0.740 4.882 4.120 0.036 0.000 0.280 87 V C 0.244 176.298 176.094 -0.067 0.000 1.016 87 V CA 0.502 62.752 62.300 -0.082 0.000 0.818 87 V CB 0.339 32.075 31.823 -0.145 0.000 1.019 87 V HN 1.474 nan 8.190 nan 0.000 0.434 88 A N 6.496 129.318 122.820 0.003 0.000 2.566 88 A HA 0.850 5.191 4.320 0.036 0.000 0.290 88 A C -3.087 174.462 177.584 -0.059 0.000 1.071 88 A CA -1.026 50.976 52.037 -0.059 0.000 0.658 88 A CB 1.791 20.726 19.000 -0.109 0.000 1.285 88 A HN 0.392 nan 8.150 nan 0.000 0.427 89 P HA 0.308 nan 4.420 nan 0.000 0.225 89 P C -0.879 175.923 177.300 -0.830 0.000 1.813 89 P CA 0.148 62.487 63.100 -1.269 0.000 1.013 89 P CB -0.288 30.291 31.700 -1.869 0.000 1.961 90 L N 2.248 123.332 121.223 -0.232 0.000 2.255 90 L HA 0.337 4.698 4.340 0.036 0.000 0.289 90 L C 0.085 177.068 176.870 0.189 0.000 1.046 90 L CA 0.050 54.967 54.840 0.127 0.000 0.816 90 L CB 0.834 43.063 42.059 0.283 0.000 1.197 90 L HN -0.033 nan 8.230 nan 0.000 0.427 91 T N 6.302 120.937 114.554 0.135 0.000 2.870 91 T HA 0.314 4.686 4.350 0.036 0.000 0.300 91 T C 0.556 175.102 174.700 -0.257 0.000 0.989 91 T CA 0.073 62.189 62.100 0.026 0.000 1.139 91 T CB 0.041 68.901 68.868 -0.013 0.000 0.920 91 T HN 0.397 nan 8.240 nan 0.000 0.537 92 I N 4.527 124.761 120.570 -0.560 0.000 2.505 92 I HA 0.203 4.395 4.170 0.036 0.000 0.287 92 I C 1.114 176.950 176.117 -0.468 0.000 1.104 92 I CA -0.008 60.679 61.300 -1.022 0.000 1.387 92 I CB 0.128 37.625 38.000 -0.838 0.000 1.404 92 I HN 0.713 nan 8.210 nan 0.000 0.528 93 T N 2.867 117.236 114.554 -0.309 0.000 2.883 93 T HA 0.323 4.694 4.350 0.036 0.000 0.296 93 T C 0.431 175.121 174.700 -0.016 0.000 1.117 93 T CA -0.890 61.151 62.100 -0.099 0.000 1.006 93 T CB 1.841 70.705 68.868 -0.007 0.000 1.191 93 T HN 0.337 nan 8.240 nan 0.000 0.508 94 L N 2.475 123.698 121.223 0.000 0.000 2.017 94 L HA 0.023 4.384 4.340 0.036 0.000 0.208 94 L C 2.664 179.579 176.870 0.076 0.000 1.073 94 L CA 2.513 57.368 54.840 0.026 0.000 0.745 94 L CB -1.039 41.026 42.059 0.009 0.000 0.894 94 L HN 0.793 nan 8.230 nan 0.000 0.432 95 V N -2.399 117.580 119.914 0.108 0.000 2.490 95 V HA -0.199 3.943 4.120 0.036 0.000 0.250 95 V C 2.554 178.776 176.094 0.212 0.000 1.061 95 V CA 1.763 64.177 62.300 0.190 0.000 1.064 95 V CB -1.048 30.920 31.823 0.242 0.000 0.670 95 V HN 0.463 nan 8.190 nan 0.000 0.461 96 R N 0.434 121.041 120.500 0.178 0.000 2.090 96 R HA -0.074 4.288 4.340 0.036 0.000 0.228 96 R C 2.383 178.731 176.300 0.079 0.000 1.110 96 R CA 1.510 57.654 56.100 0.073 0.000 0.973 96 R CB -0.369 30.096 30.300 0.275 0.000 0.869 96 R HN 0.579 nan 8.270 nan 0.000 0.440 97 E N 1.379 121.696 120.200 0.196 0.000 2.265 97 E HA -0.169 4.202 4.350 0.036 0.000 0.196 97 E C 1.181 177.805 176.600 0.040 0.000 0.996 97 E CA 1.169 57.668 56.400 0.164 0.000 0.832 97 E CB 0.100 29.887 29.700 0.145 0.000 0.756 97 E HN 0.331 nan 8.360 nan 0.000 0.491 98 E N -0.827 119.390 120.200 0.029 0.000 2.274 98 E HA -0.098 4.274 4.350 0.036 0.000 0.194 98 E C 1.655 178.226 176.600 -0.048 0.000 0.996 98 E CA 1.223 57.629 56.400 0.011 0.000 0.840 98 E CB 0.351 30.085 29.700 0.058 0.000 0.772 98 E HN 0.382 nan 8.360 nan 0.000 0.491 99 V N -1.904 117.922 119.914 -0.146 0.000 3.562 99 V HA 0.279 4.421 4.120 0.036 0.000 0.270 99 V C 0.640 176.535 176.094 -0.333 0.000 1.418 99 V CA -0.386 61.756 62.300 -0.264 0.000 1.033 99 V CB -0.155 31.398 31.823 -0.451 0.000 0.820 99 V HN 0.113 nan 8.190 nan 0.000 0.441 100 I N -2.627 117.744 120.570 -0.333 0.000 3.174 100 I HA 0.763 4.955 4.170 0.036 0.000 0.313 100 I C -1.460 174.470 176.117 -0.313 0.000 1.155 100 I CA -0.810 60.267 61.300 -0.372 0.000 0.977 100 I CB 2.151 39.831 38.000 -0.533 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.603 121.816 120.400 -0.313 0.000 2.217 101 D HA 0.588 5.249 4.640 0.036 0.000 0.248 101 D C -1.343 174.771 176.300 -0.311 0.000 1.008 101 D CA 0.235 54.120 54.000 -0.191 0.000 0.914 101 D CB 1.958 42.691 40.800 -0.112 0.000 1.182 101 D HN 0.315 nan 8.370 nan 0.000 0.451 102 F N 0.218 120.150 119.950 -0.031 0.000 2.551 102 F HA 0.213 4.760 4.527 0.034 0.000 0.316 102 F C 0.918 176.723 175.800 0.009 0.000 1.089 102 F CA -0.906 57.092 58.000 -0.005 0.000 0.915 102 F CB 1.566 40.564 39.000 -0.003 0.000 1.186 102 F HN 0.144 nan 8.300 nan 0.000 0.456 103 S N 2.520 118.365 115.700 0.240 0.000 2.572 103 S HA 0.196 4.687 4.470 0.036 0.000 0.267 103 S C 0.133 174.827 174.600 0.157 0.000 1.361 103 S CA -0.915 57.387 58.200 0.171 0.000 1.009 103 S CB 0.417 63.721 63.200 0.172 0.000 0.888 103 S HN 0.425 nan 8.310 nan 0.000 0.553 104 K N 1.481 121.939 120.400 0.096 0.000 2.455 104 K HA 0.200 4.541 4.320 0.036 0.000 0.269 104 K C -2.434 174.212 176.600 0.077 0.000 0.972 104 K CA -1.382 54.940 56.287 0.058 0.000 0.938 104 K CB -0.745 31.777 32.500 0.038 0.000 0.931 104 K HN 0.510 nan 8.250 nan 0.000 0.507 105 P HA 0.075 nan 4.420 nan 0.000 0.275 105 P C 0.204 177.515 177.300 0.018 0.000 1.227 105 P CA -0.147 62.915 63.100 -0.063 0.000 0.781 105 P CB 0.161 31.758 31.700 -0.171 0.000 0.906 106 F N 0.781 120.785 119.950 0.089 0.000 2.754 106 F HA 0.480 5.028 4.527 0.034 0.000 0.297 106 F C 0.458 176.332 175.800 0.124 0.000 1.122 106 F CA -0.087 57.990 58.000 0.129 0.000 1.400 106 F CB 0.133 39.253 39.000 0.199 0.000 1.117 106 F HN 0.102 nan 8.300 nan 0.000 0.587 107 M N 0.445 119.840 119.600 -0.341 0.000 2.413 107 M HA 0.473 4.974 4.480 0.036 0.000 0.287 107 M C -1.410 174.643 176.300 -0.411 0.000 1.186 107 M CA -0.419 54.715 55.300 -0.275 0.000 0.927 107 M CB 2.165 34.629 32.600 -0.225 0.000 1.715 107 M HN -0.101 nan 8.290 nan 0.000 0.478 108 S N 4.987 120.496 115.700 -0.318 0.000 2.578 108 S HA 0.881 5.372 4.470 0.036 0.000 0.283 108 S C -0.988 173.381 174.600 -0.384 0.000 1.195 108 S CA -0.819 57.185 58.200 -0.328 0.000 1.050 108 S CB 1.383 64.457 63.200 -0.211 0.000 1.012 108 S HN 0.592 nan 8.310 nan 0.000 0.511 109 L N -0.827 120.155 121.223 -0.400 0.000 2.892 109 L HA 1.004 5.365 4.340 0.036 0.000 0.269 109 L C -0.547 176.149 176.870 -0.289 0.000 1.058 109 L CA -0.702 53.928 54.840 -0.350 0.000 0.923 109 L CB 1.069 42.840 42.059 -0.480 0.000 1.518 109 L HN 0.787 nan 8.230 nan 0.000 0.402 110 G N 0.105 108.764 108.800 -0.234 0.000 2.690 110 G HA2 0.636 4.618 3.960 0.036 0.000 0.291 110 G HA3 0.636 4.618 3.960 0.036 0.000 0.291 110 G C -1.111 173.641 174.900 -0.247 0.000 1.403 110 G CA -0.865 44.086 45.100 -0.249 0.000 0.864 110 G HN 0.655 nan 8.290 nan 0.000 0.480 111 I N 1.468 121.827 120.570 -0.352 0.000 2.692 111 I HA 0.309 4.500 4.170 0.036 0.000 0.284 111 I C 0.904 176.883 176.117 -0.230 0.000 1.159 111 I CA 0.498 61.595 61.300 -0.339 0.000 1.423 111 I CB 1.127 38.769 38.000 -0.596 0.000 1.380 111 I HN 0.598 nan 8.210 nan 0.000 0.580 112 S N 6.155 121.772 115.700 -0.137 0.000 2.651 112 S HA 0.698 5.190 4.470 0.036 0.000 0.279 112 S C -0.818 173.755 174.600 -0.045 0.000 1.148 112 S CA -0.977 57.179 58.200 -0.073 0.000 0.837 112 S CB 1.701 64.883 63.200 -0.031 0.000 1.138 112 S HN 0.396 nan 8.310 nan 0.000 0.478 113 I N 1.655 122.213 120.570 -0.020 0.000 2.354 113 I HA 0.398 4.589 4.170 0.036 0.000 0.292 113 I C -0.275 175.857 176.117 0.025 0.000 0.989 113 I CA -0.524 60.767 61.300 -0.016 0.000 1.188 113 I CB 1.731 39.712 38.000 -0.031 0.000 1.342 113 I HN 0.657 nan 8.210 nan 0.000 0.457 114 M N 8.609 128.246 119.600 0.061 0.000 2.205 114 M HA 0.604 5.105 4.480 0.036 0.000 0.344 114 M C -1.101 175.253 176.300 0.090 0.000 1.085 114 M CA -0.493 54.873 55.300 0.110 0.000 1.001 114 M CB 1.087 33.813 32.600 0.210 0.000 1.626 114 M HN 0.590 nan 8.290 nan 0.000 0.442 115 I N 1.084 121.697 120.570 0.071 0.000 2.846 115 I HA 0.577 4.768 4.170 0.036 0.000 0.307 115 I C -0.820 175.339 176.117 0.070 0.000 1.053 115 I CA -1.139 60.197 61.300 0.060 0.000 1.050 115 I CB 1.829 39.849 38.000 0.033 0.000 1.239 115 I HN 0.669 nan 8.210 nan 0.000 0.439 116 K N 3.127 123.571 120.400 0.073 0.000 2.326 116 K HA 0.209 4.550 4.320 0.036 0.000 0.275 116 K C -0.319 176.310 176.600 0.048 0.000 1.018 116 K CA -0.340 55.986 56.287 0.064 0.000 0.962 116 K CB 0.682 33.223 32.500 0.068 0.000 0.953 116 K HN 0.579 nan 8.250 nan 0.000 0.475 117 K N 1.431 121.855 120.400 0.041 0.000 2.489 117 K HA -0.043 4.298 4.320 0.036 0.000 0.278 117 K C 0.807 177.424 176.600 0.029 0.000 1.000 117 K CA 1.167 57.474 56.287 0.033 0.000 1.012 117 K CB 0.357 32.874 32.500 0.029 0.000 0.903 117 K HN 0.947 nan 8.250 nan 0.000 0.485 118 G N 2.039 110.854 108.800 0.024 0.000 2.194 118 G HA2 -0.249 3.733 3.960 0.036 0.000 0.236 118 G HA3 -0.249 3.733 3.960 0.036 0.000 0.236 118 G C 0.227 175.140 174.900 0.021 0.000 0.987 118 G CA 0.018 45.131 45.100 0.021 0.000 0.635 118 G HN 0.589 nan 8.290 nan 0.000 0.520 119 T N 3.743 118.312 114.554 0.024 0.000 2.902 119 T HA 0.434 4.805 4.350 0.036 0.000 0.301 119 T C -1.685 173.022 174.700 0.013 0.000 1.012 119 T CA 0.264 62.377 62.100 0.022 0.000 1.151 119 T CB 1.432 70.316 68.868 0.026 0.000 0.946 119 T HN 0.176 nan 8.240 nan 0.000 0.542 120 P HA 0.310 nan 4.420 nan 0.000 0.226 120 P C -0.867 176.430 177.300 -0.005 0.000 1.783 120 P CA -0.040 63.062 63.100 0.003 0.000 0.980 120 P CB -0.321 31.381 31.700 0.003 0.000 1.967 121 I N 1.354 121.919 120.570 -0.008 0.000 2.571 121 I HA 0.202 4.393 4.170 0.036 0.000 0.289 121 I C 0.765 176.872 176.117 -0.016 0.000 1.115 121 I CA -0.475 60.812 61.300 -0.022 0.000 1.045 121 I CB 2.464 40.443 38.000 -0.035 0.000 1.238 121 I HN 0.069 nan 8.210 nan 0.000 0.424 122 E N 3.094 123.283 120.200 -0.017 0.000 2.601 122 E HA 0.163 4.534 4.350 0.036 0.000 0.219 122 E C -0.068 176.526 176.600 -0.010 0.000 0.964 122 E CA -0.015 56.379 56.400 -0.010 0.000 1.050 122 E CB 1.121 30.818 29.700 -0.005 0.000 1.068 122 E HN 0.666 nan 8.360 nan 0.000 0.496 123 S N -1.360 114.329 115.700 -0.018 0.000 2.595 123 S HA 0.535 5.026 4.470 0.036 0.000 0.270 123 S C 0.535 175.126 174.600 -0.016 0.000 1.145 123 S CA -0.335 57.862 58.200 -0.005 0.000 0.825 123 S CB 1.157 64.358 63.200 0.001 0.000 1.107 123 S HN -0.034 nan 8.310 nan 0.000 0.461 124 A N 0.933 123.772 122.820 0.033 0.000 1.933 124 A HA 0.014 4.355 4.320 0.036 0.000 0.218 124 A C 1.783 179.367 177.584 -0.000 0.000 1.175 124 A CA 2.079 54.145 52.037 0.048 0.000 0.628 124 A CB -1.288 17.880 19.000 0.281 0.000 0.814 124 A HN 0.895 nan 8.150 nan 0.000 0.444 125 E N 0.609 120.814 120.200 0.007 0.000 2.070 125 E HA -0.192 4.180 4.350 0.036 0.000 0.197 125 E C 1.584 178.164 176.600 -0.034 0.000 1.004 125 E CA 1.584 57.974 56.400 -0.016 0.000 0.805 125 E CB -0.285 29.405 29.700 -0.017 0.000 0.744 125 E HN 0.569 nan 8.360 nan 0.000 0.451 126 D N -0.160 120.216 120.400 -0.040 0.000 2.123 126 D HA -0.141 4.520 4.640 0.036 0.000 0.196 126 D C 1.963 178.215 176.300 -0.080 0.000 0.992 126 D CA 0.818 54.789 54.000 -0.048 0.000 0.833 126 D CB -0.196 40.579 40.800 -0.042 0.000 0.954 126 D HN 0.170 nan 8.370 nan 0.000 0.455 127 L N 0.414 121.546 121.223 -0.153 0.000 2.093 127 L HA -0.091 4.271 4.340 0.036 0.000 0.208 127 L C 2.478 179.239 176.870 -0.181 0.000 1.085 127 L CA 1.006 55.680 54.840 -0.278 0.000 0.755 127 L CB -0.352 41.274 42.059 -0.721 0.000 0.904 127 L HN -0.026 nan 8.230 nan 0.000 0.435 128 A N 0.940 123.689 122.820 -0.120 0.000 1.933 128 A HA -0.200 4.141 4.320 0.036 0.000 0.218 128 A C 2.091 179.687 177.584 0.020 0.000 1.175 128 A CA 1.727 53.770 52.037 0.009 0.000 0.628 128 A CB -0.402 18.621 19.000 0.039 0.000 0.814 128 A HN 0.525 nan 8.150 nan 0.000 0.444 129 K N -0.402 119.993 120.400 -0.008 0.000 2.437 129 K HA 0.130 4.471 4.320 0.036 0.000 0.198 129 K C -0.057 176.536 176.600 -0.012 0.000 1.024 129 K CA 0.121 56.405 56.287 -0.005 0.000 1.148 129 K CB -0.060 32.435 32.500 -0.008 0.000 0.860 129 K HN 0.606 nan 8.250 nan 0.000 0.515 130 Q N -0.828 118.961 119.800 -0.019 0.000 2.626 130 Q HA 0.333 4.695 4.340 0.036 0.000 0.300 130 Q C -0.075 175.891 176.000 -0.056 0.000 0.988 130 Q CA -0.809 54.977 55.803 -0.027 0.000 0.761 130 Q CB 1.403 30.129 28.738 -0.021 0.000 1.494 130 Q HN 0.046 nan 8.270 nan 0.000 0.439 131 T N -4.418 110.100 114.554 -0.060 0.000 3.080 131 T HA 0.204 4.575 4.350 0.036 0.000 0.280 131 T C 0.911 175.575 174.700 -0.061 0.000 0.926 131 T CA 0.323 62.359 62.100 -0.106 0.000 0.883 131 T CB 0.047 68.870 68.868 -0.074 0.000 1.194 131 T HN 0.627 nan 8.240 nan 0.000 0.541 132 E N 1.225 121.411 120.200 -0.024 0.000 2.072 132 E HA 0.082 4.453 4.350 0.036 0.000 0.191 132 E C -0.009 176.603 176.600 0.021 0.000 0.985 132 E CA 0.682 57.084 56.400 0.002 0.000 0.801 132 E CB 0.008 29.712 29.700 0.007 0.000 0.750 132 E HN 0.580 nan 8.360 nan 0.000 0.452 133 I N 1.688 122.272 120.570 0.023 0.000 2.297 133 I HA 0.212 4.404 4.170 0.036 0.000 0.291 133 I C 0.095 176.262 176.117 0.084 0.000 1.033 133 I CA -0.735 60.602 61.300 0.063 0.000 1.253 133 I CB 1.358 39.389 38.000 0.052 0.000 1.396 133 I HN 0.077 nan 8.210 nan 0.000 0.476 134 A N 7.138 130.032 122.820 0.124 0.000 2.346 134 A HA 0.619 4.960 4.320 0.036 0.000 0.252 134 A C -0.830 176.822 177.584 0.114 0.000 1.089 134 A CA 0.140 52.265 52.037 0.146 0.000 0.797 134 A CB 0.339 19.527 19.000 0.313 0.000 1.047 134 A HN 0.721 nan 8.150 nan 0.000 0.494 135 Y N -2.632 117.696 120.300 0.047 0.000 2.558 135 Y HA 0.705 5.276 4.550 0.035 0.000 0.333 135 Y C -0.062 175.790 175.900 -0.080 0.000 1.125 135 Y CA -0.494 57.406 58.100 -0.333 0.000 1.039 135 Y CB 0.634 38.950 38.460 -0.239 0.000 1.331 135 Y HN 1.121 nan 8.280 nan 0.000 0.456 136 G N 0.198 109.002 108.800 0.007 0.000 2.782 136 G HA2 0.705 4.686 3.960 0.036 0.000 0.304 136 G HA3 0.705 4.686 3.960 0.036 0.000 0.304 136 G C -1.590 173.428 174.900 0.197 0.000 1.315 136 G CA -0.854 44.342 45.100 0.161 0.000 0.791 136 G HN 0.765 nan 8.290 nan 0.000 0.519 137 T N -0.583 114.166 114.554 0.325 0.000 2.816 137 T HA 0.497 4.869 4.350 0.036 0.000 0.299 137 T C -1.074 173.913 174.700 0.479 0.000 1.230 137 T CA -0.499 61.696 62.100 0.158 0.000 1.007 137 T CB 1.884 70.883 68.868 0.218 0.000 1.289 137 T HN 0.628 nan 8.240 nan 0.000 0.508 138 L N 2.157 123.568 121.223 0.313 0.000 2.453 138 L HA 0.340 4.701 4.340 0.036 0.000 0.272 138 L C -0.035 177.020 176.870 0.307 0.000 1.182 138 L CA 0.075 55.154 54.840 0.398 0.000 0.858 138 L CB 0.149 42.381 42.059 0.289 0.000 1.120 138 L HN 0.487 nan 8.230 nan 0.000 0.474 139 D N 2.220 122.792 120.400 0.287 0.000 2.372 139 D HA 0.183 4.845 4.640 0.036 0.000 0.243 139 D C 0.539 176.921 176.300 0.136 0.000 1.121 139 D CA 0.829 54.925 54.000 0.160 0.000 0.898 139 D CB 1.028 41.921 40.800 0.156 0.000 1.202 139 D HN 0.714 nan 8.370 nan 0.000 0.428 140 S N -0.403 115.342 115.700 0.076 0.000 3.490 140 S HA -0.098 4.394 4.470 0.036 0.000 0.301 140 S C 0.421 175.109 174.600 0.147 0.000 1.233 140 S CA 0.765 59.026 58.200 0.102 0.000 0.914 140 S CB -1.434 61.843 63.200 0.128 0.000 1.047 140 S HN 0.751 nan 8.310 nan 0.000 0.602 141 G N 0.621 109.483 108.800 0.103 0.000 3.105 141 G HA2 0.646 4.628 3.960 0.036 0.000 0.277 141 G HA3 0.646 4.628 3.960 0.036 0.000 0.277 141 G C 0.613 175.527 174.900 0.024 0.000 1.375 141 G CA 0.166 45.301 45.100 0.060 0.000 0.962 141 G HN 0.676 nan 8.290 nan 0.000 0.541 142 S N -1.417 114.268 115.700 -0.024 0.000 2.436 142 S HA -0.055 4.437 4.470 0.036 0.000 0.228 142 S C 1.986 176.586 174.600 -0.001 0.000 1.014 142 S CA 1.884 60.078 58.200 -0.011 0.000 0.950 142 S CB -0.341 62.837 63.200 -0.038 0.000 0.784 142 S HN 0.429 nan 8.310 nan 0.000 0.504 143 T N 2.387 116.935 114.554 -0.010 0.000 2.777 143 T HA -0.024 4.348 4.350 0.036 0.000 0.266 143 T C 1.735 176.574 174.700 0.232 0.000 1.040 143 T CA 1.571 63.702 62.100 0.053 0.000 1.141 143 T CB -0.288 68.590 68.868 0.017 0.000 0.868 143 T HN 0.554 nan 8.240 nan 0.000 0.444 144 K N 0.857 121.364 120.400 0.177 0.000 2.057 144 K HA -0.175 4.167 4.320 0.036 0.000 0.207 144 K C 2.320 178.929 176.600 0.014 0.000 1.049 144 K CA 1.593 57.996 56.287 0.194 0.000 0.931 144 K CB -0.048 32.491 32.500 0.065 0.000 0.714 144 K HN 0.214 nan 8.250 nan 0.000 0.440 145 E N 0.108 120.289 120.200 -0.031 0.000 2.106 145 E HA -0.189 4.183 4.350 0.036 0.000 0.192 145 E C 1.667 178.171 176.600 -0.161 0.000 0.984 145 E CA 1.143 57.464 56.400 -0.132 0.000 0.806 145 E CB -0.366 29.294 29.700 -0.065 0.000 0.750 145 E HN 0.376 nan 8.360 nan 0.000 0.458 146 F N -0.140 119.670 119.950 -0.233 0.000 2.091 146 F HA -0.225 4.323 4.527 0.035 0.000 0.299 146 F C 1.607 177.142 175.800 -0.442 0.000 1.103 146 F CA 1.786 59.571 58.000 -0.359 0.000 1.228 146 F CB -0.384 38.330 39.000 -0.477 0.000 0.984 146 F HN 0.070 nan 8.300 nan 0.000 0.477 147 F N 0.435 120.346 119.950 -0.066 0.000 2.146 147 F HA -0.069 4.479 4.527 0.035 0.000 0.298 147 F C 2.718 178.116 175.800 -0.670 0.000 1.096 147 F CA 1.722 59.635 58.000 -0.144 0.000 1.275 147 F CB -0.890 38.275 39.000 0.275 0.000 1.008 147 F HN -0.126 nan 8.300 nan 0.000 0.480 148 R N 0.422 120.270 120.500 -1.086 0.000 2.105 148 R HA -0.137 4.224 4.340 0.036 0.000 0.239 148 R C 1.832 177.677 176.300 -0.759 0.000 1.135 148 R CA 1.275 56.366 56.100 -1.683 0.000 0.967 148 R CB 0.001 29.525 30.300 -1.293 0.000 0.861 148 R HN 0.069 nan 8.270 nan 0.000 0.442 149 R N 0.099 120.288 120.500 -0.518 0.000 2.280 149 R HA 0.142 4.503 4.340 0.036 0.000 0.195 149 R C 0.665 176.769 176.300 -0.328 0.000 0.935 149 R CA 0.085 55.977 56.100 -0.346 0.000 1.033 149 R CB -0.086 30.049 30.300 -0.275 0.000 0.964 149 R HN 0.020 nan 8.270 nan 0.000 0.489 150 S N 1.438 116.885 115.700 -0.422 0.000 2.562 150 S HA 0.070 4.562 4.470 0.036 0.000 0.281 150 S C 0.805 175.313 174.600 -0.152 0.000 1.333 150 S CA -0.062 57.914 58.200 -0.372 0.000 1.052 150 S CB 0.537 63.469 63.200 -0.447 0.000 0.884 150 S HN -0.031 nan 8.310 nan 0.000 0.506 151 K N 3.662 123.993 120.400 -0.116 0.000 2.399 151 K HA 0.328 4.670 4.320 0.036 0.000 0.204 151 K C -0.190 176.388 176.600 -0.037 0.000 1.023 151 K CA 0.028 56.283 56.287 -0.053 0.000 1.127 151 K CB -0.063 32.406 32.500 -0.052 0.000 0.856 151 K HN 0.576 nan 8.250 nan 0.000 0.514 152 I N 1.100 121.648 120.570 -0.037 0.000 2.371 152 I HA 0.046 4.238 4.170 0.036 0.000 0.290 152 I C 1.583 177.644 176.117 -0.093 0.000 1.028 152 I CA -0.355 60.902 61.300 -0.072 0.000 1.345 152 I CB 1.603 39.547 38.000 -0.092 0.000 1.407 152 I HN 0.025 nan 8.210 nan 0.000 0.501 153 A N 6.019 128.784 122.820 -0.093 0.000 1.884 153 A HA -0.200 4.141 4.320 0.036 0.000 0.219 153 A C 2.248 179.802 177.584 -0.050 0.000 1.197 153 A CA 2.386 54.394 52.037 -0.050 0.000 0.637 153 A CB -0.746 18.226 19.000 -0.047 0.000 0.827 153 A HN 0.669 nan 8.150 nan 0.000 0.450 154 V N -1.223 118.585 119.914 -0.177 0.000 2.343 154 V HA -0.235 3.906 4.120 0.036 0.000 0.247 154 V C 2.313 178.447 176.094 0.066 0.000 1.051 154 V CA 2.344 64.564 62.300 -0.133 0.000 1.036 154 V CB -0.772 30.892 31.823 -0.265 0.000 0.654 154 V HN 0.644 nan 8.190 nan 0.000 0.451 155 Y N 0.765 121.188 120.300 0.204 0.000 2.314 155 Y HA 0.031 4.603 4.550 0.037 0.000 0.293 155 Y C 2.530 178.656 175.900 0.377 0.000 1.129 155 Y CA 0.973 59.288 58.100 0.357 0.000 1.201 155 Y CB -0.850 37.699 38.460 0.149 0.000 0.999 155 Y HN 0.384 nan 8.280 nan 0.000 0.541 156 E N 0.476 120.874 120.200 0.331 0.000 2.077 156 E HA -0.236 4.136 4.350 0.036 0.000 0.193 156 E C 2.133 178.931 176.600 0.331 0.000 0.989 156 E CA 1.310 57.895 56.400 0.307 0.000 0.800 156 E CB -0.069 29.732 29.700 0.169 0.000 0.746 156 E HN 0.381 nan 8.360 nan 0.000 0.452 157 K N 0.562 121.118 120.400 0.261 0.000 2.026 157 K HA -0.147 4.195 4.320 0.036 0.000 0.208 157 K C 2.110 178.905 176.600 0.326 0.000 1.048 157 K CA 1.295 57.722 56.287 0.233 0.000 0.929 157 K CB 0.009 32.605 32.500 0.160 0.000 0.713 157 K HN 0.046 nan 8.250 nan 0.000 0.439 158 M N -0.335 119.519 119.600 0.424 0.000 2.117 158 M HA -0.205 4.297 4.480 0.036 0.000 0.262 158 M C 2.089 178.684 176.300 0.492 0.000 1.065 158 M CA 1.636 57.255 55.300 0.532 0.000 1.114 158 M CB -0.463 32.433 32.600 0.494 0.000 1.361 158 M HN 0.424 nan 8.290 nan 0.000 0.408 159 W N 0.197 121.695 121.300 0.330 0.000 2.358 159 W HA -0.201 4.478 4.660 0.033 0.000 0.303 159 W C 2.404 179.030 176.519 0.179 0.000 1.208 159 W CA 1.572 59.076 57.345 0.265 0.000 1.274 159 W CB -0.283 29.354 29.460 0.296 0.000 1.138 159 W HN 0.199 nan 8.180 nan 0.000 0.515 160 S N -0.049 115.704 115.700 0.090 0.000 2.370 160 S HA -0.307 4.184 4.470 0.036 0.000 0.226 160 S C 1.725 176.250 174.600 -0.124 0.000 1.033 160 S CA 1.821 59.976 58.200 -0.074 0.000 1.011 160 S CB -1.026 62.216 63.200 0.070 0.000 0.852 160 S HN 0.483 nan 8.310 nan 0.000 0.457 161 Y N 1.582 121.819 120.300 -0.104 0.000 2.133 161 Y HA -0.033 4.538 4.550 0.036 0.000 0.287 161 Y C 2.136 177.859 175.900 -0.294 0.000 1.134 161 Y CA 1.982 59.978 58.100 -0.173 0.000 1.133 161 Y CB -0.592 37.778 38.460 -0.150 0.000 0.987 161 Y HN 0.239 nan 8.280 nan 0.000 0.502 162 M N 0.342 119.507 119.600 -0.724 0.000 2.159 162 M HA -0.201 4.300 4.480 0.036 0.000 0.263 162 M C 2.323 178.203 176.300 -0.700 0.000 1.063 162 M CA 1.925 56.699 55.300 -0.877 0.000 1.110 162 M CB -0.401 31.967 32.600 -0.386 0.000 1.374 162 M HN 0.196 nan 8.290 nan 0.000 0.411 163 K N -0.110 119.889 120.400 -0.668 0.000 2.147 163 K HA -0.081 4.260 4.320 0.036 0.000 0.205 163 K C 1.494 177.889 176.600 -0.341 0.000 1.049 163 K CA 1.211 57.144 56.287 -0.589 0.000 0.936 163 K CB 0.144 32.025 32.500 -1.032 0.000 0.722 163 K HN 0.147 nan 8.250 nan 0.000 0.446 164 S N -0.076 115.391 115.700 -0.388 0.000 2.523 164 S HA 0.251 4.743 4.470 0.036 0.000 0.217 164 S C -0.045 174.380 174.600 -0.292 0.000 0.996 164 S CA -0.155 57.884 58.200 -0.267 0.000 0.921 164 S CB 0.762 63.843 63.200 -0.199 0.000 0.829 164 S HN 0.405 nan 8.310 nan 0.000 0.495 165 A N 1.834 124.362 122.820 -0.486 0.000 2.531 165 A HA 0.372 4.713 4.320 0.036 0.000 0.236 165 A C 0.162 177.589 177.584 -0.263 0.000 1.062 165 A CA 0.355 52.110 52.037 -0.470 0.000 0.760 165 A CB 0.100 18.622 19.000 -0.798 0.000 0.995 165 A HN 0.267 nan 8.150 nan 0.000 0.501 166 E N 1.876 121.978 120.200 -0.163 0.000 2.263 166 E HA 0.583 4.955 4.350 0.036 0.000 0.268 166 E C -2.193 174.365 176.600 -0.070 0.000 0.884 166 E CA -1.375 54.964 56.400 -0.101 0.000 0.766 166 E CB 1.046 30.703 29.700 -0.072 0.000 1.196 166 E HN 0.657 nan 8.360 nan 0.000 0.416 167 P HA 0.150 nan 4.420 nan 0.000 0.274 167 P C -0.298 176.935 177.300 -0.111 0.000 1.260 167 P CA -0.605 62.450 63.100 -0.075 0.000 0.793 167 P CB 0.548 32.209 31.700 -0.065 0.000 1.048 168 S N -0.703 114.939 115.700 -0.096 0.000 2.558 168 S HA 0.057 4.549 4.470 0.036 0.000 0.288 168 S C 1.018 175.513 174.600 -0.175 0.000 1.318 168 S CA -0.271 57.855 58.200 -0.122 0.000 1.056 168 S CB -0.169 63.025 63.200 -0.011 0.000 0.853 168 S HN 0.353 nan 8.310 nan 0.000 0.505 169 V N 2.832 122.534 119.914 -0.354 0.000 3.542 169 V HA 0.488 4.629 4.120 0.036 0.000 0.296 169 V C -0.302 175.673 176.094 -0.198 0.000 1.364 169 V CA -0.293 61.863 62.300 -0.240 0.000 1.118 169 V CB -0.984 30.689 31.823 -0.250 0.000 0.972 169 V HN 0.605 nan 8.190 nan 0.000 0.430 170 F N 2.539 122.567 119.950 0.130 0.000 2.410 170 F HA 0.675 5.220 4.527 0.031 0.000 0.349 170 F C 0.968 176.869 175.800 0.168 0.000 1.117 170 F CA -0.551 57.558 58.000 0.182 0.000 1.104 170 F CB 1.308 40.393 39.000 0.141 0.000 1.122 170 F HN 0.122 nan 8.300 nan 0.000 0.483 171 T N -1.121 113.679 114.554 0.411 0.000 2.929 171 T HA 0.319 4.690 4.350 0.036 0.000 0.284 171 T C 0.869 175.711 174.700 0.238 0.000 1.014 171 T CA -0.914 61.338 62.100 0.253 0.000 1.051 171 T CB 1.766 70.754 68.868 0.201 0.000 1.028 171 T HN 0.772 nan 8.240 nan 0.000 0.485 172 K N 0.552 121.045 120.400 0.154 0.000 2.228 172 K HA 0.085 4.426 4.320 0.036 0.000 0.202 172 K C 0.691 177.384 176.600 0.155 0.000 1.051 172 K CA 0.628 57.001 56.287 0.142 0.000 0.960 172 K CB -0.074 32.483 32.500 0.094 0.000 0.743 172 K HN 0.802 nan 8.250 nan 0.000 0.458 173 T N -3.972 110.673 114.554 0.152 0.000 2.864 173 T HA 0.237 4.609 4.350 0.036 0.000 0.299 173 T C 0.638 175.455 174.700 0.194 0.000 1.166 173 T CA -0.707 61.492 62.100 0.166 0.000 1.007 173 T CB 1.663 70.593 68.868 0.103 0.000 1.219 173 T HN -0.045 nan 8.240 nan 0.000 0.506 174 T N 1.211 115.911 114.554 0.243 0.000 2.708 174 T HA -0.009 4.362 4.350 0.036 0.000 0.266 174 T C 2.399 177.158 174.700 0.099 0.000 1.037 174 T CA 1.677 63.955 62.100 0.296 0.000 1.146 174 T CB -0.856 68.207 68.868 0.325 0.000 0.865 174 T HN 0.859 nan 8.240 nan 0.000 0.435 175 A N 1.936 124.805 122.820 0.083 0.000 1.978 175 A HA -0.178 4.163 4.320 0.036 0.000 0.220 175 A C 2.072 179.629 177.584 -0.044 0.000 1.170 175 A CA 1.783 53.838 52.037 0.030 0.000 0.636 175 A CB -0.615 18.414 19.000 0.048 0.000 0.810 175 A HN 0.353 nan 8.150 nan 0.000 0.448 176 D N -0.348 120.020 120.400 -0.053 0.000 2.144 176 D HA -0.066 4.595 4.640 0.036 0.000 0.200 176 D C 2.098 178.250 176.300 -0.248 0.000 0.978 176 D CA 1.424 55.362 54.000 -0.103 0.000 0.833 176 D CB -0.712 40.056 40.800 -0.053 0.000 0.961 176 D HN 0.431 nan 8.370 nan 0.000 0.470 177 G N 0.703 109.223 108.800 -0.466 0.000 2.418 177 G HA2 -0.198 3.784 3.960 0.036 0.000 0.217 177 G HA3 -0.198 3.784 3.960 0.036 0.000 0.217 177 G C 1.874 176.385 174.900 -0.649 0.000 1.158 177 G CA 0.730 45.194 45.100 -1.059 0.000 0.771 177 G HN 0.225 nan 8.290 nan 0.000 0.545 178 V N 1.667 121.342 119.914 -0.399 0.000 2.287 178 V HA -0.171 3.970 4.120 0.036 0.000 0.248 178 V C 3.354 179.415 176.094 -0.056 0.000 1.053 178 V CA 2.108 64.349 62.300 -0.099 0.000 1.027 178 V CB -0.948 30.880 31.823 0.008 0.000 0.646 178 V HN 0.476 nan 8.190 nan 0.000 0.447 179 A N -0.134 122.636 122.820 -0.084 0.000 1.940 179 A HA -0.282 4.059 4.320 0.036 0.000 0.219 179 A C 2.400 179.939 177.584 -0.075 0.000 1.176 179 A CA 2.201 54.202 52.037 -0.060 0.000 0.631 179 A CB -0.581 18.381 19.000 -0.062 0.000 0.814 179 A HN 0.510 nan 8.150 nan 0.000 0.446 180 R N -0.571 119.841 120.500 -0.148 0.000 2.092 180 R HA -0.057 4.304 4.340 0.036 0.000 0.231 180 R C 1.898 178.196 176.300 -0.003 0.000 1.119 180 R CA 1.483 57.455 56.100 -0.214 0.000 0.970 180 R CB -0.353 29.591 30.300 -0.593 0.000 0.864 180 R HN 0.293 nan 8.270 nan 0.000 0.440 181 V N 1.066 121.089 119.914 0.183 0.000 2.295 181 V HA -0.252 3.890 4.120 0.036 0.000 0.246 181 V C 2.351 178.526 176.094 0.135 0.000 1.049 181 V CA 2.033 64.502 62.300 0.282 0.000 1.024 181 V CB -0.468 31.496 31.823 0.237 0.000 0.648 181 V HN 0.389 nan 8.190 nan 0.000 0.447 182 R N -0.114 120.430 120.500 0.073 0.000 2.115 182 R HA -0.115 4.247 4.340 0.036 0.000 0.230 182 R C 2.171 178.491 176.300 0.033 0.000 1.111 182 R CA 1.191 57.319 56.100 0.046 0.000 0.976 182 R CB -0.211 30.105 30.300 0.028 0.000 0.870 182 R HN 0.464 nan 8.270 nan 0.000 0.445 183 K N -0.396 120.014 120.400 0.017 0.000 2.426 183 K HA 0.116 4.457 4.320 0.036 0.000 0.193 183 K C 0.988 177.596 176.600 0.013 0.000 1.028 183 K CA 0.309 56.598 56.287 0.003 0.000 1.047 183 K CB 0.669 33.155 32.500 -0.024 0.000 0.821 183 K HN -0.056 nan 8.250 nan 0.000 0.513 184 S N 0.894 116.620 115.700 0.042 0.000 2.597 184 S HA 0.099 4.590 4.470 0.036 0.000 0.224 184 S C -0.248 174.392 174.600 0.067 0.000 0.955 184 S CA -0.112 58.124 58.200 0.059 0.000 0.933 184 S CB 0.066 63.337 63.200 0.118 0.000 0.788 184 S HN 0.218 nan 8.310 nan 0.000 0.488 185 K N 0.575 121.008 120.400 0.054 0.000 3.035 185 K HA -0.230 4.112 4.320 0.036 0.000 0.262 185 K C 0.819 177.452 176.600 0.055 0.000 1.024 185 K CA 0.345 56.660 56.287 0.047 0.000 0.748 185 K CB -2.233 30.287 32.500 0.035 0.000 1.247 185 K HN 0.627 nan 8.250 nan 0.000 0.482 186 G N -0.186 108.658 108.800 0.073 0.000 2.175 186 G HA2 -0.287 3.694 3.960 0.036 0.000 0.244 186 G HA3 -0.287 3.694 3.960 0.036 0.000 0.244 186 G C 0.518 175.470 174.900 0.087 0.000 0.982 186 G CA 0.422 45.565 45.100 0.072 0.000 0.641 186 G HN 0.208 nan 8.290 nan 0.000 0.527 187 K N -0.738 119.731 120.400 0.115 0.000 2.372 187 K HA 0.415 4.756 4.320 0.036 0.000 0.200 187 K C -0.166 176.571 176.600 0.228 0.000 1.022 187 K CA -0.183 56.181 56.287 0.129 0.000 1.125 187 K CB 0.468 33.029 32.500 0.101 0.000 0.855 187 K HN 0.469 nan 8.250 nan 0.000 0.524 188 F N 0.692 120.682 119.950 0.067 0.000 2.569 188 F HA 0.548 5.099 4.527 0.041 0.000 0.312 188 F C -1.343 174.537 175.800 0.133 0.000 1.109 188 F CA -1.168 56.891 58.000 0.100 0.000 0.919 188 F CB 1.494 40.537 39.000 0.071 0.000 1.211 188 F HN -0.093 nan 8.300 nan 0.000 0.446 189 A N 4.880 127.406 122.820 -0.490 0.000 2.356 189 A HA 0.798 5.140 4.320 0.036 0.000 0.323 189 A C -2.206 175.078 177.584 -0.500 0.000 1.119 189 A CA -0.516 51.342 52.037 -0.300 0.000 0.790 189 A CB 1.077 19.995 19.000 -0.136 0.000 1.273 189 A HN 0.691 nan 8.150 nan 0.000 0.452 190 F N 1.053 120.832 119.950 -0.285 0.000 2.507 190 F HA 0.631 5.184 4.527 0.043 0.000 0.325 190 F C -0.959 174.829 175.800 -0.021 0.000 1.116 190 F CA -1.214 56.709 58.000 -0.128 0.000 0.930 190 F CB 1.601 40.669 39.000 0.114 0.000 1.146 190 F HN 0.410 nan 8.300 nan 0.000 0.447 191 L N 7.518 128.478 121.223 -0.439 0.000 2.255 191 L HA 0.585 4.946 4.340 0.036 0.000 0.289 191 L C -0.601 175.964 176.870 -0.510 0.000 1.046 191 L CA -0.353 54.297 54.840 -0.316 0.000 0.816 191 L CB 0.744 42.727 42.059 -0.126 0.000 1.197 191 L HN 0.637 nan 8.230 nan 0.000 0.427 192 L N -0.109 120.945 121.223 -0.281 0.000 2.600 192 L HA 0.640 5.001 4.340 0.036 0.000 0.257 192 L C -0.856 175.974 176.870 -0.067 0.000 1.048 192 L CA -1.111 53.611 54.840 -0.197 0.000 0.869 192 L CB 1.866 43.884 42.059 -0.068 0.000 1.482 192 L HN 0.309 nan 8.230 nan 0.000 0.408 193 E N 0.570 120.762 120.200 -0.013 0.000 2.398 193 E HA 0.084 4.456 4.350 0.036 0.000 0.263 193 E C 0.914 177.554 176.600 0.067 0.000 1.046 193 E CA 0.474 56.874 56.400 -0.001 0.000 0.908 193 E CB 1.344 31.072 29.700 0.046 0.000 0.963 193 E HN 0.753 nan 8.360 nan 0.000 0.431 194 S N 1.530 117.238 115.700 0.012 0.000 2.387 194 S HA -0.260 4.232 4.470 0.036 0.000 0.230 194 S C 1.929 176.622 174.600 0.155 0.000 1.035 194 S CA 1.853 60.084 58.200 0.051 0.000 1.014 194 S CB -0.831 62.357 63.200 -0.019 0.000 0.836 194 S HN 0.722 nan 8.310 nan 0.000 0.466 195 T N 0.643 115.307 114.554 0.184 0.000 2.652 195 T HA -0.080 4.291 4.350 0.036 0.000 0.267 195 T C 1.778 176.850 174.700 0.620 0.000 1.039 195 T CA 1.649 63.976 62.100 0.379 0.000 1.153 195 T CB -0.647 68.488 68.868 0.445 0.000 0.863 195 T HN 0.319 nan 8.240 nan 0.000 0.428 196 M N 1.959 121.850 119.600 0.484 0.000 2.132 196 M HA 0.076 4.578 4.480 0.036 0.000 0.263 196 M C 2.343 178.860 176.300 0.362 0.000 1.065 196 M CA 1.114 56.667 55.300 0.423 0.000 1.122 196 M CB -0.888 31.927 32.600 0.358 0.000 1.365 196 M HN 0.218 nan 8.290 nan 0.000 0.411 197 N N 0.482 119.359 118.700 0.294 0.000 2.084 197 N HA -0.163 4.599 4.740 0.036 0.000 0.190 197 N C 1.525 177.180 175.510 0.241 0.000 1.030 197 N CA 1.567 54.756 53.050 0.233 0.000 0.849 197 N CB -0.044 38.544 38.487 0.168 0.000 1.012 197 N HN 0.461 nan 8.380 nan 0.000 0.423 198 E N -1.323 119.060 120.200 0.305 0.000 2.150 198 E HA -0.192 4.179 4.350 0.036 0.000 0.193 198 E C 1.581 178.406 176.600 0.375 0.000 0.985 198 E CA 0.702 57.310 56.400 0.347 0.000 0.814 198 E CB -0.200 29.741 29.700 0.401 0.000 0.752 198 E HN 0.464 nan 8.360 nan 0.000 0.466 199 Y N 1.008 121.460 120.300 0.253 0.000 2.200 199 Y HA -0.184 4.385 4.550 0.032 0.000 0.290 199 Y C 1.846 177.715 175.900 -0.052 0.000 1.137 199 Y CA 1.398 59.416 58.100 -0.137 0.000 1.163 199 Y CB -0.078 38.049 38.460 -0.555 0.000 0.988 199 Y HN -0.062 nan 8.280 nan 0.000 0.518 200 I N 0.299 120.851 120.570 -0.031 0.000 2.394 200 I HA -0.234 3.957 4.170 0.036 0.000 0.251 200 I C 2.418 178.479 176.117 -0.092 0.000 1.136 200 I CA 1.614 62.854 61.300 -0.100 0.000 1.425 200 I CB -0.423 37.626 38.000 0.081 0.000 1.079 200 I HN 0.266 nan 8.210 nan 0.000 0.425 201 E N 0.710 120.911 120.200 0.002 0.000 2.267 201 E HA -0.230 4.141 4.350 0.036 0.000 0.197 201 E C 1.565 178.162 176.600 -0.004 0.000 0.998 201 E CA 0.928 57.346 56.400 0.029 0.000 0.830 201 E CB 0.197 29.953 29.700 0.094 0.000 0.751 201 E HN 0.491 nan 8.360 nan 0.000 0.491 202 Q N 0.093 119.852 119.800 -0.070 0.000 2.280 202 Q HA 0.108 4.470 4.340 0.036 0.000 0.201 202 Q C -0.238 175.664 176.000 -0.164 0.000 0.890 202 Q CA 0.130 55.893 55.803 -0.067 0.000 0.947 202 Q CB 0.813 29.533 28.738 -0.031 0.000 1.081 202 Q HN 0.026 nan 8.270 nan 0.000 0.502 203 R N 0.986 121.358 120.500 -0.214 0.000 2.637 203 R HA 0.393 4.754 4.340 0.036 0.000 0.291 203 R C -0.015 176.228 176.300 -0.095 0.000 0.963 203 R CA -0.647 55.331 56.100 -0.203 0.000 0.901 203 R CB 1.372 31.485 30.300 -0.312 0.000 1.160 203 R HN -0.030 nan 8.270 nan 0.000 0.457 204 K N 2.342 122.706 120.400 -0.059 0.000 2.518 204 K HA 0.012 4.353 4.320 0.036 0.000 0.276 204 K C -1.468 175.118 176.600 -0.022 0.000 0.974 204 K CA -0.791 55.479 56.287 -0.028 0.000 0.986 204 K CB 0.338 32.830 32.500 -0.014 0.000 0.901 204 K HN 0.245 nan 8.250 nan 0.000 0.497 205 P HA 0.143 nan 4.420 nan 0.000 0.255 205 P C -0.776 176.524 177.300 0.001 0.000 1.357 205 P CA -0.119 62.980 63.100 -0.001 0.000 0.839 205 P CB -0.154 31.550 31.700 0.006 0.000 1.356 206 c N 0.646 119.243 118.600 -0.005 0.000 4.235 206 c HA -0.119 4.473 4.570 0.036 0.000 0.301 206 c C 1.071 175.169 174.090 0.014 0.000 1.409 206 c CA 0.937 57.267 56.329 0.002 0.000 2.024 206 c CB -2.913 39.600 42.510 0.004 0.000 1.286 206 c HN 0.512 nan 8.230 nan 0.000 0.746 207 D N -0.501 119.909 120.400 0.018 0.000 2.431 207 D HA 0.180 4.841 4.640 0.036 0.000 0.213 207 D C 0.558 176.880 176.300 0.037 0.000 1.130 207 D CA 0.764 54.779 54.000 0.026 0.000 0.834 207 D CB 0.035 40.850 40.800 0.025 0.000 0.985 207 D HN 0.697 nan 8.370 nan 0.000 0.504 208 T N -1.746 112.832 114.554 0.040 0.000 2.930 208 T HA 0.758 5.130 4.350 0.036 0.000 0.290 208 T C 0.049 174.782 174.700 0.055 0.000 1.052 208 T CA -0.964 61.169 62.100 0.055 0.000 1.017 208 T CB 2.224 71.135 68.868 0.072 0.000 1.137 208 T HN 0.214 nan 8.240 nan 0.000 0.511 209 M N -0.464 119.173 119.600 0.063 0.000 2.578 209 M HA 0.607 5.109 4.480 0.036 0.000 0.276 209 M C -1.225 175.115 176.300 0.067 0.000 1.245 209 M CA -1.178 54.159 55.300 0.062 0.000 0.871 209 M CB 2.281 34.909 32.600 0.048 0.000 1.722 209 M HN 0.676 nan 8.290 nan 0.000 0.473 210 K N 2.002 122.443 120.400 0.069 0.000 2.276 210 K HA 0.626 4.968 4.320 0.036 0.000 0.283 210 K C -1.067 175.557 176.600 0.040 0.000 1.044 210 K CA -0.628 55.696 56.287 0.061 0.000 0.944 210 K CB 1.114 33.657 32.500 0.071 0.000 1.012 210 K HN 0.682 nan 8.250 nan 0.000 0.472 211 V N 1.014 120.944 119.914 0.026 0.000 2.680 211 V HA 0.899 5.040 4.120 0.036 0.000 0.309 211 V C 0.196 176.294 176.094 0.006 0.000 1.052 211 V CA 0.068 62.377 62.300 0.015 0.000 0.908 211 V CB 0.628 32.457 31.823 0.009 0.000 1.001 211 V HN 1.109 nan 8.190 nan 0.000 0.431 212 G N 2.414 111.217 108.800 0.005 0.000 2.828 212 G HA2 0.330 4.311 3.960 0.036 0.000 0.463 212 G HA3 0.330 4.311 3.960 0.036 0.000 0.463 212 G C 0.207 175.106 174.900 -0.001 0.000 1.394 212 G CA -0.039 45.062 45.100 0.003 0.000 0.862 212 G HN 2.057 nan 8.290 nan 0.000 0.540 213 G N -0.581 108.218 108.800 -0.002 0.000 2.557 213 G HA2 0.530 4.511 3.960 0.036 0.000 0.292 213 G HA3 0.530 4.511 3.960 0.036 0.000 0.292 213 G C 0.106 174.991 174.900 -0.026 0.000 1.237 213 G CA -0.132 44.961 45.100 -0.012 0.000 0.978 213 G HN 0.834 nan 8.290 nan 0.000 0.498 214 N N -0.908 117.762 118.700 -0.050 0.000 2.525 214 N HA 0.157 4.919 4.740 0.036 0.000 0.271 214 N C 1.020 176.465 175.510 -0.108 0.000 1.194 214 N CA -0.615 52.378 53.050 -0.095 0.000 0.964 214 N CB 1.557 39.974 38.487 -0.116 0.000 1.126 214 N HN 0.126 nan 8.380 nan 0.000 0.452 215 L N 0.391 121.493 121.223 -0.203 0.000 2.418 215 L HA 0.097 4.459 4.340 0.036 0.000 0.218 215 L C 0.518 177.234 176.870 -0.256 0.000 1.125 215 L CA 1.038 55.736 54.840 -0.235 0.000 0.835 215 L CB -0.669 41.071 42.059 -0.533 0.000 0.953 215 L HN 0.662 nan 8.230 nan 0.000 0.454 216 D N -3.686 116.527 120.400 -0.312 0.000 2.759 216 D HA 0.410 5.072 4.640 0.036 0.000 0.321 216 D C -0.872 175.310 176.300 -0.197 0.000 1.267 216 D CA -0.716 53.149 54.000 -0.224 0.000 0.933 216 D CB 1.180 41.817 40.800 -0.272 0.000 1.431 216 D HN -0.261 nan 8.370 nan 0.000 0.504 217 S N -0.823 114.781 115.700 -0.161 0.000 2.736 217 S HA 0.621 5.112 4.470 0.036 0.000 0.285 217 S C -0.651 173.843 174.600 -0.176 0.000 1.163 217 S CA -0.943 57.159 58.200 -0.162 0.000 1.025 217 S CB 1.096 64.224 63.200 -0.120 0.000 1.030 217 S HN 0.658 nan 8.310 nan 0.000 0.486 218 K N 1.003 121.266 120.400 -0.229 0.000 2.308 218 K HA 0.868 5.210 4.320 0.036 0.000 0.268 218 K C -0.550 175.854 176.600 -0.327 0.000 0.992 218 K CA -1.253 54.886 56.287 -0.247 0.000 0.836 218 K CB 0.940 33.297 32.500 -0.238 0.000 1.507 218 K HN 0.568 nan 8.250 nan 0.000 0.394 219 G N -0.152 108.433 108.800 -0.358 0.000 2.660 219 G HA2 0.569 4.550 3.960 0.036 0.000 0.294 219 G HA3 0.569 4.550 3.960 0.036 0.000 0.294 219 G C -1.914 172.719 174.900 -0.445 0.000 1.369 219 G CA -0.599 44.235 45.100 -0.444 0.000 0.912 219 G HN 0.292 nan 8.290 nan 0.000 0.479 220 Y N -0.206 119.796 120.300 -0.497 0.000 2.310 220 Y HA 0.683 5.256 4.550 0.038 0.000 0.326 220 Y C 0.923 176.481 175.900 -0.570 0.000 1.151 220 Y CA -0.895 56.866 58.100 -0.564 0.000 1.195 220 Y CB 2.001 39.963 38.460 -0.831 0.000 1.210 220 Y HN 0.701 nan 8.280 nan 0.000 0.483 221 G N 0.706 109.551 108.800 0.076 0.000 2.574 221 G HA2 0.535 4.517 3.960 0.036 0.000 0.299 221 G HA3 0.535 4.517 3.960 0.036 0.000 0.299 221 G C -1.695 173.598 174.900 0.655 0.000 1.298 221 G CA -0.882 44.446 45.100 0.381 0.000 0.952 221 G HN 0.427 nan 8.290 nan 0.000 0.477 222 V N 0.872 121.110 119.914 0.539 0.000 2.508 222 V HA 0.514 4.655 4.120 0.036 0.000 0.281 222 V C 0.817 176.995 176.094 0.140 0.000 1.041 222 V CA -0.059 62.405 62.300 0.272 0.000 1.016 222 V CB 0.690 32.587 31.823 0.123 0.000 0.984 222 V HN 1.006 nan 8.190 nan 0.000 0.478 223 A N 4.558 127.366 122.820 -0.021 0.000 2.325 223 A HA 0.935 5.276 4.320 0.036 0.000 0.333 223 A C 0.153 177.598 177.584 -0.231 0.000 1.155 223 A CA -0.339 51.519 52.037 -0.297 0.000 0.814 223 A CB 1.429 20.095 19.000 -0.557 0.000 1.206 223 A HN 0.916 nan 8.150 nan 0.000 0.482 224 T N -0.555 113.839 114.554 -0.267 0.000 2.896 224 T HA 0.738 5.110 4.350 0.036 0.000 0.297 224 T C -3.214 171.354 174.700 -0.219 0.000 1.108 224 T CA -2.008 59.978 62.100 -0.189 0.000 1.004 224 T CB 1.471 70.264 68.868 -0.125 0.000 1.159 224 T HN 0.310 nan 8.240 nan 0.000 0.499 225 P HA 0.237 nan 4.420 nan 0.000 0.269 225 P C -0.452 176.752 177.300 -0.160 0.000 1.215 225 P CA -0.523 62.467 63.100 -0.183 0.000 0.780 225 P CB 0.370 31.987 31.700 -0.138 0.000 0.898 226 K N 1.810 122.108 120.400 -0.169 0.000 2.472 226 K HA 0.223 4.564 4.320 0.036 0.000 0.280 226 K C 1.195 177.740 176.600 -0.091 0.000 1.028 226 K CA 1.201 57.409 56.287 -0.130 0.000 1.045 226 K CB -0.877 31.547 32.500 -0.128 0.000 0.902 226 K HN 0.753 nan 8.250 nan 0.000 0.478 227 G N 2.165 110.921 108.800 -0.072 0.000 2.179 227 G HA2 -0.314 3.667 3.960 0.036 0.000 0.260 227 G HA3 -0.314 3.667 3.960 0.036 0.000 0.260 227 G C 0.124 174.994 174.900 -0.049 0.000 0.977 227 G CA 0.427 45.496 45.100 -0.052 0.000 0.641 227 G HN 0.736 nan 8.290 nan 0.000 0.533 228 S N 0.146 115.810 115.700 -0.061 0.000 2.560 228 S HA 0.547 5.038 4.470 0.036 0.000 0.284 228 S C 1.857 176.433 174.600 -0.041 0.000 1.327 228 S CA 0.701 58.870 58.200 -0.053 0.000 1.055 228 S CB 1.041 64.201 63.200 -0.066 0.000 0.868 228 S HN 1.656 nan 8.310 nan 0.000 0.506 229 A N 4.906 127.707 122.820 -0.032 0.000 2.067 229 A HA 0.077 4.418 4.320 0.036 0.000 0.219 229 A C 2.001 179.570 177.584 -0.025 0.000 1.158 229 A CA 0.835 52.858 52.037 -0.024 0.000 0.661 229 A CB -0.542 18.446 19.000 -0.019 0.000 0.801 229 A HN 0.879 nan 8.150 nan 0.000 0.452 230 L N -0.821 120.384 121.223 -0.031 0.000 2.291 230 L HA -0.086 4.276 4.340 0.036 0.000 0.214 230 L C 2.672 179.523 176.870 -0.032 0.000 1.120 230 L CA 0.634 55.455 54.840 -0.031 0.000 0.799 230 L CB -0.546 41.490 42.059 -0.039 0.000 0.925 230 L HN 0.512 nan 8.230 nan 0.000 0.446 231 G N -0.403 108.375 108.800 -0.036 0.000 2.476 231 G HA2 -0.289 3.692 3.960 0.036 0.000 0.218 231 G HA3 -0.289 3.692 3.960 0.036 0.000 0.218 231 G C 1.534 176.425 174.900 -0.016 0.000 1.164 231 G CA 1.447 46.528 45.100 -0.031 0.000 0.768 231 G HN 0.273 nan 8.290 nan 0.000 0.560 232 T N 1.973 116.518 114.554 -0.015 0.000 2.701 232 T HA -0.052 4.320 4.350 0.036 0.000 0.263 232 T C 0.204 174.898 174.700 -0.009 0.000 1.040 232 T CA 1.573 63.668 62.100 -0.009 0.000 1.147 232 T CB -0.878 67.985 68.868 -0.009 0.000 0.865 232 T HN 0.271 nan 8.240 nan 0.000 0.426 233 P HA 0.031 nan 4.420 nan 0.000 0.217 233 P C 1.655 178.946 177.300 -0.016 0.000 1.150 233 P CA 0.547 63.641 63.100 -0.010 0.000 0.832 233 P CB -0.255 31.439 31.700 -0.009 0.000 0.787 234 V N 0.434 120.336 119.914 -0.019 0.000 2.358 234 V HA -0.241 3.901 4.120 0.036 0.000 0.246 234 V C 2.478 178.567 176.094 -0.009 0.000 1.047 234 V CA 2.261 64.548 62.300 -0.022 0.000 1.035 234 V CB -1.479 30.328 31.823 -0.026 0.000 0.658 234 V HN 0.152 nan 8.190 nan 0.000 0.452 235 N N 0.383 119.085 118.700 0.004 0.000 2.069 235 N HA -0.157 4.604 4.740 0.036 0.000 0.191 235 N C 1.652 177.162 175.510 -0.001 0.000 1.031 235 N CA 1.730 54.790 53.050 0.018 0.000 0.852 235 N CB -0.328 38.171 38.487 0.021 0.000 1.018 235 N HN 0.449 nan 8.380 nan 0.000 0.423 236 L N -0.368 120.846 121.223 -0.015 0.000 2.131 236 L HA -0.054 4.307 4.340 0.036 0.000 0.210 236 L C 2.438 179.265 176.870 -0.071 0.000 1.092 236 L CA 1.097 55.918 54.840 -0.032 0.000 0.759 236 L CB -0.606 41.437 42.059 -0.026 0.000 0.903 236 L HN 0.221 nan 8.230 nan 0.000 0.435 237 A N -0.171 122.600 122.820 -0.083 0.000 1.902 237 A HA -0.139 4.202 4.320 0.036 0.000 0.217 237 A C 2.360 179.855 177.584 -0.148 0.000 1.181 237 A CA 1.722 53.659 52.037 -0.168 0.000 0.623 237 A CB -0.793 18.149 19.000 -0.097 0.000 0.818 237 A HN 0.175 nan 8.150 nan 0.000 0.443 238 V N 0.136 120.018 119.914 -0.054 0.000 2.343 238 V HA -0.258 3.884 4.120 0.036 0.000 0.247 238 V C 2.567 178.663 176.094 0.003 0.000 1.051 238 V CA 1.952 64.254 62.300 0.005 0.000 1.036 238 V CB -0.750 31.125 31.823 0.087 0.000 0.654 238 V HN 0.568 nan 8.190 nan 0.000 0.451 239 L N -0.226 120.990 121.223 -0.011 0.000 2.046 239 L HA -0.222 4.139 4.340 0.036 0.000 0.208 239 L C 2.571 179.419 176.870 -0.038 0.000 1.077 239 L CA 2.006 56.839 54.840 -0.011 0.000 0.747 239 L CB -0.589 41.463 42.059 -0.011 0.000 0.896 239 L HN 0.322 nan 8.230 nan 0.000 0.432 240 K N 0.699 121.044 120.400 -0.092 0.000 2.026 240 K HA -0.173 4.169 4.320 0.036 0.000 0.208 240 K C 2.137 178.674 176.600 -0.105 0.000 1.048 240 K CA 1.300 57.512 56.287 -0.125 0.000 0.929 240 K CB -0.107 32.246 32.500 -0.245 0.000 0.713 240 K HN 0.179 nan 8.250 nan 0.000 0.439 241 L N 0.593 121.742 121.223 -0.123 0.000 2.083 241 L HA -0.178 4.184 4.340 0.036 0.000 0.209 241 L C 2.691 179.568 176.870 0.013 0.000 1.083 241 L CA 1.348 56.160 54.840 -0.047 0.000 0.752 241 L CB -0.536 41.502 42.059 -0.035 0.000 0.899 241 L HN 0.321 nan 8.230 nan 0.000 0.433 242 S N -0.047 115.667 115.700 0.023 0.000 2.356 242 S HA -0.213 4.278 4.470 0.036 0.000 0.223 242 S C 1.858 176.476 174.600 0.030 0.000 1.032 242 S CA 1.528 59.756 58.200 0.047 0.000 1.005 242 S CB -0.106 63.124 63.200 0.051 0.000 0.867 242 S HN 0.456 nan 8.310 nan 0.000 0.449 243 E N 0.308 120.515 120.200 0.012 0.000 2.150 243 E HA -0.095 4.276 4.350 0.036 0.000 0.193 243 E C 2.177 178.786 176.600 0.016 0.000 0.985 243 E CA 0.915 57.321 56.400 0.010 0.000 0.814 243 E CB -0.094 29.607 29.700 0.000 0.000 0.752 243 E HN 0.655 nan 8.360 nan 0.000 0.466 244 Q N -0.712 119.098 119.800 0.017 0.000 2.482 244 Q HA 0.023 4.385 4.340 0.036 0.000 0.209 244 Q C 0.975 176.999 176.000 0.039 0.000 0.961 244 Q CA 0.464 56.284 55.803 0.029 0.000 0.945 244 Q CB 0.611 29.371 28.738 0.035 0.000 1.012 244 Q HN 0.412 nan 8.270 nan 0.000 0.515 245 G N 0.688 109.514 108.800 0.043 0.000 2.159 245 G HA2 -0.257 3.724 3.960 0.036 0.000 0.256 245 G HA3 -0.257 3.724 3.960 0.036 0.000 0.256 245 G C 0.731 175.671 174.900 0.067 0.000 0.977 245 G CA 0.244 45.375 45.100 0.052 0.000 0.652 245 G HN 0.315 nan 8.290 nan 0.000 0.531 246 I N 0.504 121.114 120.570 0.066 0.000 2.252 246 I HA -0.039 4.152 4.170 0.036 0.000 0.245 246 I C 2.962 179.132 176.117 0.090 0.000 1.102 246 I CA 1.327 62.671 61.300 0.073 0.000 1.385 246 I CB -1.114 36.926 38.000 0.066 0.000 1.064 246 I HN 0.339 nan 8.210 nan 0.000 0.414 247 L N 0.306 121.594 121.223 0.109 0.000 2.079 247 L HA -0.233 4.128 4.340 0.036 0.000 0.210 247 L C 2.214 179.219 176.870 0.225 0.000 1.081 247 L CA 1.280 56.233 54.840 0.188 0.000 0.752 247 L CB -0.745 41.454 42.059 0.234 0.000 0.896 247 L HN 0.206 nan 8.230 nan 0.000 0.433 248 D N 0.238 120.733 120.400 0.158 0.000 2.097 248 D HA -0.195 4.466 4.640 0.036 0.000 0.195 248 D C 2.102 178.499 176.300 0.160 0.000 0.989 248 D CA 1.197 55.284 54.000 0.144 0.000 0.827 248 D CB -0.072 40.784 40.800 0.094 0.000 0.966 248 D HN 0.249 nan 8.370 nan 0.000 0.456 249 K N 0.714 121.194 120.400 0.134 0.000 2.032 249 K HA -0.120 4.222 4.320 0.036 0.000 0.209 249 K C 2.261 178.959 176.600 0.164 0.000 1.048 249 K CA 0.871 57.231 56.287 0.121 0.000 0.927 249 K CB -0.210 32.343 32.500 0.087 0.000 0.712 249 K HN 0.092 nan 8.250 nan 0.000 0.441 250 L N 0.786 122.127 121.223 0.197 0.000 2.046 250 L HA -0.189 4.173 4.340 0.036 0.000 0.208 250 L C 2.637 179.871 176.870 0.607 0.000 1.077 250 L CA 1.284 56.310 54.840 0.310 0.000 0.747 250 L CB -0.468 41.615 42.059 0.040 0.000 0.896 250 L HN 0.196 nan 8.230 nan 0.000 0.432 251 K N 0.923 121.656 120.400 0.555 0.000 2.026 251 K HA -0.162 4.179 4.320 0.036 0.000 0.208 251 K C 1.658 178.507 176.600 0.416 0.000 1.048 251 K CA 1.803 58.344 56.287 0.424 0.000 0.929 251 K CB -0.279 32.282 32.500 0.102 0.000 0.713 251 K HN 0.316 nan 8.250 nan 0.000 0.439 252 N N -0.030 118.869 118.700 0.332 0.000 2.120 252 N HA -0.161 4.600 4.740 0.036 0.000 0.188 252 N C 1.602 177.255 175.510 0.239 0.000 1.024 252 N CA 1.186 54.436 53.050 0.334 0.000 0.852 252 N CB -0.125 38.501 38.487 0.232 0.000 1.003 252 N HN 0.227 nan 8.380 nan 0.000 0.424 253 K N 0.338 120.820 120.400 0.138 0.000 2.032 253 K HA -0.164 4.178 4.320 0.036 0.000 0.209 253 K C 1.083 177.557 176.600 -0.210 0.000 1.048 253 K CA 1.422 57.628 56.287 -0.134 0.000 0.927 253 K CB -0.098 32.208 32.500 -0.325 0.000 0.712 253 K HN 0.307 nan 8.250 nan 0.000 0.441 254 W N -1.295 120.174 121.300 0.282 0.000 2.942 254 W HA 0.116 4.799 4.660 0.038 0.000 0.263 254 W C 1.768 178.324 176.519 0.061 0.000 1.296 254 W CA -0.739 56.703 57.345 0.161 0.000 1.504 254 W CB 0.219 29.773 29.460 0.157 0.000 1.096 254 W HN 0.178 nan 8.180 nan 0.000 0.639 255 W N -2.497 118.822 121.300 0.031 0.000 2.922 255 W HA 0.011 4.696 4.660 0.041 0.000 0.260 255 W C 1.327 177.641 176.519 -0.342 0.000 1.088 255 W CA 0.606 57.792 57.345 -0.265 0.000 1.694 255 W CB -0.521 28.385 29.460 -0.924 0.000 1.064 255 W HN -0.160 nan 8.180 nan 0.000 0.611 256 Y N 0.259 120.780 120.300 0.367 0.000 2.558 256 Y HA 0.039 4.611 4.550 0.038 0.000 0.273 256 Y C 1.923 177.894 175.900 0.118 0.000 1.100 256 Y CA 0.088 58.312 58.100 0.206 0.000 1.276 256 Y CB -0.999 37.565 38.460 0.173 0.000 1.196 256 Y HN -0.242 nan 8.280 nan 0.000 0.527 257 D N 1.144 121.666 120.400 0.204 0.000 2.116 257 D HA -0.180 4.482 4.640 0.036 0.000 0.193 257 D C 1.417 177.755 176.300 0.063 0.000 0.998 257 D CA 1.818 55.876 54.000 0.097 0.000 0.836 257 D CB -0.230 40.578 40.800 0.014 0.000 0.951 257 D HN 0.484 nan 8.370 nan 0.000 0.449 258 K N 0.279 120.707 120.400 0.047 0.000 2.417 258 K HA 0.289 4.630 4.320 0.036 0.000 0.196 258 K C 1.052 177.674 176.600 0.036 0.000 1.023 258 K CA -0.080 56.224 56.287 0.028 0.000 1.122 258 K CB 0.260 32.769 32.500 0.015 0.000 0.850 258 K HN -0.072 nan 8.250 nan 0.000 0.521 259 G N 1.973 110.815 108.800 0.071 0.000 2.287 259 G HA2 -0.122 3.860 3.960 0.036 0.000 0.235 259 G HA3 -0.122 3.860 3.960 0.036 0.000 0.235 259 G C -0.267 174.652 174.900 0.032 0.000 1.258 259 G CA -0.248 44.888 45.100 0.061 0.000 0.884 259 G HN 0.426 nan 8.290 nan 0.000 0.518 260 E N 0.300 120.502 120.200 0.002 0.000 2.583 260 E HA 0.168 4.539 4.350 0.036 0.000 0.213 260 E C 0.193 176.796 176.600 0.005 0.000 0.989 260 E CA -0.320 56.080 56.400 -0.001 0.000 0.991 260 E CB 0.546 30.235 29.700 -0.020 0.000 1.040 260 E HN 0.440 nan 8.360 nan 0.000 0.481 261 c N 0.000 118.610 118.600 0.016 0.000 2.653 261 c HA 0.000 4.591 4.570 0.036 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568