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 2vfc_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLTGYLDRIN YRGATDPTLD VLRDLVSAHT GAIAFENLDP LMGVPVDDLS DATA SEQUENCE AEALADKLVD RRRGGYCYEH NGLIGYVLAE LGYRVRRLAG RVVWLAPPDA DATA SEQUENCE PTPAQTHTVL AVTFPGCQGP YLVDVGFGGM TPTAPLRLET GTVQQTALEP DATA SEQUENCE YRLDDRGDGL VLQAMVRDEW QALYEFSTLT RPQVDLRVGS WFVSTHPTSH DATA SEQUENCE FVTGLMAATV ADDARWNLMG RNLAIHRRGG TEKILLEDAA AVVDTLGDRF DATA SEQUENCE GINVADVGER GRLEARIDKV CF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.336 176.300 0.060 0.000 2.045 4 D CA 0.000 54.043 54.000 0.072 0.000 0.868 4 D CB 0.000 40.823 40.800 0.039 0.000 0.688 5 L N 0.701 121.973 121.223 0.083 0.000 2.664 5 L HA 0.152 4.492 4.340 -0.001 0.000 0.233 5 L C 2.735 179.711 176.870 0.177 0.000 1.113 5 L CA 0.913 55.836 54.840 0.139 0.000 0.896 5 L CB 0.328 42.468 42.059 0.134 0.000 1.163 5 L HN 0.262 nan 8.230 nan 0.000 0.497 6 T N -2.288 112.338 114.554 0.120 0.000 2.995 6 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 6 T C 1.979 176.739 174.700 0.099 0.000 1.091 6 T CA 1.098 63.260 62.100 0.103 0.000 1.128 6 T CB -0.359 68.548 68.868 0.066 0.000 0.891 6 T HN 0.318 nan 8.240 nan 0.000 0.492 7 G N -0.156 108.708 108.800 0.107 0.000 2.421 7 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 7 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 7 G C 1.327 176.303 174.900 0.126 0.000 1.171 7 G CA 0.954 46.113 45.100 0.098 0.000 0.775 7 G HN 0.616 nan 8.290 nan 0.000 0.543 8 Y N 0.987 121.317 120.300 0.051 0.000 2.176 8 Y HA 0.126 4.681 4.550 0.008 0.000 0.291 8 Y C 2.631 178.577 175.900 0.076 0.000 1.122 8 Y CA 1.115 59.252 58.100 0.062 0.000 1.128 8 Y CB -0.310 38.198 38.460 0.079 0.000 1.005 8 Y HN 0.061 nan 8.280 nan 0.000 0.509 9 L N 0.428 121.779 121.223 0.214 0.000 2.189 9 L HA -0.244 4.095 4.340 -0.001 0.000 0.214 9 L C 1.926 178.808 176.870 0.020 0.000 1.097 9 L CA 1.968 56.889 54.840 0.136 0.000 0.764 9 L CB -0.555 41.663 42.059 0.266 0.000 0.900 9 L HN 0.358 nan 8.230 nan 0.000 0.436 10 D N -0.257 120.147 120.400 0.006 0.000 2.183 10 D HA -0.177 4.462 4.640 -0.001 0.000 0.205 10 D C 2.280 178.542 176.300 -0.063 0.000 0.962 10 D CA 0.457 54.448 54.000 -0.016 0.000 0.849 10 D CB 0.194 40.997 40.800 0.005 0.000 0.978 10 D HN 0.005 nan 8.370 nan 0.000 0.488 11 R N 0.881 121.320 120.500 -0.102 0.000 2.081 11 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 11 R C 2.114 178.304 176.300 -0.183 0.000 1.131 11 R CA 1.770 57.791 56.100 -0.130 0.000 0.960 11 R CB -0.766 29.453 30.300 -0.134 0.000 0.856 11 R HN 0.506 nan 8.270 nan 0.000 0.436 12 I N -2.496 117.898 120.570 -0.293 0.000 3.684 12 I HA 0.169 4.338 4.170 -0.001 0.000 0.304 12 I C -0.384 175.679 176.117 -0.091 0.000 1.278 12 I CA 0.198 61.351 61.300 -0.246 0.000 1.272 12 I CB -0.177 37.593 38.000 -0.384 0.000 1.029 12 I HN 0.132 nan 8.210 nan 0.000 0.458 13 N N 1.068 119.733 118.700 -0.059 0.000 2.754 13 N HA -0.285 4.454 4.740 -0.001 0.000 0.248 13 N C -0.603 174.937 175.510 0.051 0.000 1.093 13 N CA 0.775 53.819 53.050 -0.011 0.000 0.699 13 N CB -1.669 36.806 38.487 -0.020 0.000 1.016 13 N HN 0.677 nan 8.380 nan 0.000 0.552 14 Y N 1.963 122.229 120.300 -0.057 0.000 2.350 14 Y HA 0.348 4.894 4.550 -0.006 0.000 0.340 14 Y C 0.847 176.745 175.900 -0.003 0.000 1.006 14 Y CA -0.592 57.496 58.100 -0.020 0.000 1.166 14 Y CB 0.683 39.141 38.460 -0.002 0.000 1.168 14 Y HN 0.141 nan 8.280 nan 0.000 0.502 15 R N 4.591 124.691 120.500 -0.667 0.000 2.797 15 R HA 0.536 4.875 4.340 -0.001 0.000 0.230 15 R C -0.919 175.095 176.300 -0.477 0.000 1.591 15 R CA -0.298 55.496 56.100 -0.509 0.000 1.501 15 R CB 0.107 30.280 30.300 -0.211 0.000 1.524 15 R HN 1.037 nan 8.270 nan 0.000 0.711 16 G N 0.379 108.783 108.800 -0.659 0.000 3.313 16 G HA2 0.291 4.250 3.960 -0.001 0.000 0.659 16 G HA3 0.291 4.250 3.960 -0.001 0.000 0.659 16 G C -0.976 173.714 174.900 -0.350 0.000 1.286 16 G CA -0.436 43.907 45.100 -1.261 0.000 1.077 16 G HN 0.661 nan 8.290 nan 0.000 0.551 17 A N 1.777 124.594 122.820 -0.006 0.000 2.320 17 A HA 0.952 5.272 4.320 -0.001 0.000 0.334 17 A C 1.198 178.935 177.584 0.254 0.000 1.147 17 A CA 0.475 52.577 52.037 0.109 0.000 0.820 17 A CB 1.518 20.570 19.000 0.085 0.000 1.218 17 A HN 2.192 nan 8.150 nan 0.000 0.482 18 T N -1.565 113.085 114.554 0.160 0.000 3.044 18 T HA 0.144 4.493 4.350 -0.001 0.000 0.260 18 T C -0.073 174.670 174.700 0.070 0.000 1.019 18 T CA 0.016 62.211 62.100 0.158 0.000 0.921 18 T CB -0.352 68.598 68.868 0.137 0.000 1.053 18 T HN 0.593 nan 8.240 nan 0.000 0.533 19 D N 4.582 125.000 120.400 0.030 0.000 2.443 19 D HA 0.108 4.747 4.640 -0.001 0.000 0.239 19 D C -2.204 174.012 176.300 -0.139 0.000 1.136 19 D CA -0.970 53.004 54.000 -0.043 0.000 0.879 19 D CB 1.164 41.948 40.800 -0.027 0.000 1.195 19 D HN 0.258 nan 8.370 nan 0.000 0.443 20 P HA 0.009 nan 4.420 nan 0.000 0.230 20 P C -0.106 176.776 177.300 -0.696 0.000 1.791 20 P CA -0.109 62.462 63.100 -0.882 0.000 1.020 20 P CB -0.326 30.771 31.700 -1.004 0.000 1.977 21 T N -1.780 112.530 114.554 -0.406 0.000 2.937 21 T HA 0.280 4.629 4.350 -0.001 0.000 0.283 21 T C 1.081 175.377 174.700 -0.673 0.000 1.012 21 T CA -0.855 61.006 62.100 -0.398 0.000 0.997 21 T CB 1.037 69.842 68.868 -0.105 0.000 1.136 21 T HN -0.026 nan 8.240 nan 0.000 0.551 22 L N 0.623 121.521 121.223 -0.543 0.000 1.994 22 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 22 L C 2.093 178.829 176.870 -0.225 0.000 1.071 22 L CA 2.048 56.654 54.840 -0.390 0.000 0.745 22 L CB -1.137 40.922 42.059 0.000 0.000 0.892 22 L HN 0.760 nan 8.230 nan 0.000 0.431 23 D N -0.758 119.581 120.400 -0.102 0.000 2.133 23 D HA -0.209 4.430 4.640 -0.001 0.000 0.192 23 D C 2.237 178.505 176.300 -0.053 0.000 1.001 23 D CA 1.837 55.810 54.000 -0.045 0.000 0.844 23 D CB -0.212 40.589 40.800 0.002 0.000 0.944 23 D HN 0.285 nan 8.370 nan 0.000 0.447 24 V N 0.394 120.269 119.914 -0.064 0.000 2.548 24 V HA -0.149 3.971 4.120 -0.001 0.000 0.249 24 V C 2.321 178.325 176.094 -0.150 0.000 1.055 24 V CA 0.725 63.002 62.300 -0.039 0.000 1.065 24 V CB -0.211 31.636 31.823 0.039 0.000 0.681 24 V HN 0.156 nan 8.190 nan 0.000 0.462 25 L N 0.111 121.209 121.223 -0.207 0.000 2.093 25 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 25 L C 2.515 179.226 176.870 -0.265 0.000 1.085 25 L CA 1.841 56.472 54.840 -0.350 0.000 0.755 25 L CB -0.557 41.200 42.059 -0.503 0.000 0.904 25 L HN 0.173 nan 8.230 nan 0.000 0.435 26 R N -0.659 119.726 120.500 -0.192 0.000 2.073 26 R HA -0.106 4.233 4.340 -0.001 0.000 0.229 26 R C 1.804 178.048 176.300 -0.093 0.000 1.120 26 R CA 1.430 57.458 56.100 -0.120 0.000 0.967 26 R CB -0.333 29.926 30.300 -0.067 0.000 0.862 26 R HN 0.373 nan 8.270 nan 0.000 0.436 27 D N 0.559 120.902 120.400 -0.095 0.000 2.149 27 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 27 D C 1.927 178.116 176.300 -0.186 0.000 0.972 27 D CA 0.859 54.825 54.000 -0.056 0.000 0.835 27 D CB -0.042 40.807 40.800 0.081 0.000 0.966 27 D HN 0.140 nan 8.370 nan 0.000 0.476 28 L N 0.221 121.238 121.223 -0.344 0.000 2.005 28 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 28 L C 2.497 179.302 176.870 -0.109 0.000 1.072 28 L CA 0.700 55.344 54.840 -0.327 0.000 0.744 28 L CB -0.416 41.449 42.059 -0.324 0.000 0.895 28 L HN -0.072 nan 8.230 nan 0.000 0.433 29 V N -1.046 118.793 119.914 -0.125 0.000 2.469 29 V HA -0.311 3.808 4.120 -0.001 0.000 0.251 29 V C 2.606 178.695 176.094 -0.008 0.000 1.064 29 V CA 1.938 64.190 62.300 -0.080 0.000 1.066 29 V CB -0.300 31.451 31.823 -0.120 0.000 0.667 29 V HN 0.363 nan 8.190 nan 0.000 0.461 30 S N -0.501 115.192 115.700 -0.012 0.000 2.357 30 S HA -0.081 4.388 4.470 -0.001 0.000 0.221 30 S C 2.183 176.812 174.600 0.048 0.000 1.031 30 S CA 1.328 59.543 58.200 0.025 0.000 0.982 30 S CB -0.294 62.922 63.200 0.027 0.000 0.853 30 S HN 0.652 nan 8.310 nan 0.000 0.458 31 A N 0.975 123.821 122.820 0.043 0.000 1.930 31 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 31 A C 1.967 179.576 177.584 0.042 0.000 1.175 31 A CA 1.479 53.545 52.037 0.047 0.000 0.627 31 A CB -0.883 18.156 19.000 0.065 0.000 0.815 31 A HN 0.656 nan 8.150 nan 0.000 0.443 32 H N 1.003 120.060 119.070 -0.022 0.000 2.326 32 H HA -0.113 4.454 4.556 0.019 0.000 0.301 32 H C 2.217 177.562 175.328 0.028 0.000 1.081 32 H CA 2.375 58.430 56.048 0.011 0.000 1.334 32 H CB -0.389 29.423 29.762 0.083 0.000 1.385 32 H HN 0.531 nan 8.280 nan 0.000 0.504 33 T N -2.239 112.462 114.554 0.244 0.000 2.962 33 T HA -0.002 4.347 4.350 -0.001 0.000 0.270 33 T C 2.233 176.985 174.700 0.086 0.000 1.088 33 T CA 0.895 63.091 62.100 0.159 0.000 1.127 33 T CB -0.706 68.223 68.868 0.102 0.000 0.883 33 T HN 0.360 nan 8.240 nan 0.000 0.493 34 G N 0.382 109.217 108.800 0.057 0.000 2.572 34 G HA2 0.352 4.311 3.960 -0.001 0.000 0.216 34 G HA3 0.352 4.311 3.960 -0.001 0.000 0.216 34 G C 1.428 176.324 174.900 -0.008 0.000 1.133 34 G CA 0.479 45.595 45.100 0.027 0.000 0.791 34 G HN 0.719 nan 8.290 nan 0.000 0.538 35 A N -0.380 122.422 122.820 -0.030 0.000 2.074 35 A HA 0.525 4.844 4.320 -0.001 0.000 0.200 35 A C 0.675 178.229 177.584 -0.050 0.000 1.335 35 A CA -0.082 51.918 52.037 -0.062 0.000 0.922 35 A CB 0.500 19.437 19.000 -0.106 0.000 0.972 35 A HN 0.195 nan 8.150 nan 0.000 0.475 36 I N 1.576 122.114 120.570 -0.054 0.000 2.359 36 I HA 0.467 4.636 4.170 -0.001 0.000 0.284 36 I C 0.461 176.713 176.117 0.225 0.000 1.018 36 I CA -0.677 60.654 61.300 0.053 0.000 1.173 36 I CB 1.444 39.433 38.000 -0.018 0.000 1.326 36 I HN 0.221 nan 8.210 nan 0.000 0.462 37 A N 6.228 129.190 122.820 0.236 0.000 2.483 37 A HA 0.174 4.493 4.320 -0.001 0.000 0.238 37 A C -0.453 177.417 177.584 0.476 0.000 1.070 37 A CA 0.016 52.250 52.037 0.329 0.000 0.770 37 A CB 0.134 19.339 19.000 0.342 0.000 1.008 37 A HN 0.632 nan 8.150 nan 0.000 0.497 38 F N 1.582 121.711 119.950 0.299 0.000 2.484 38 F HA 0.467 4.991 4.527 -0.005 0.000 0.360 38 F C 0.552 176.474 175.800 0.204 0.000 1.101 38 F CA 0.782 58.984 58.000 0.336 0.000 1.251 38 F CB 0.590 39.698 39.000 0.179 0.000 1.132 38 F HN 0.806 nan 8.300 nan 0.000 0.570 39 E N 2.746 122.745 120.200 -0.335 0.000 2.396 39 E HA 0.222 4.571 4.350 -0.001 0.000 0.280 39 E C -1.645 174.751 176.600 -0.341 0.000 1.065 39 E CA -0.984 55.280 56.400 -0.227 0.000 0.831 39 E CB 0.798 30.435 29.700 -0.105 0.000 1.272 39 E HN 0.426 nan 8.360 nan 0.000 0.443 40 N N 2.041 120.640 118.700 -0.168 0.000 2.433 40 N HA 0.135 4.875 4.740 -0.001 0.000 0.270 40 N C 0.200 175.644 175.510 -0.110 0.000 1.354 40 N CA -0.314 52.654 53.050 -0.137 0.000 0.889 40 N CB -0.048 38.526 38.487 0.145 0.000 1.285 40 N HN 0.611 nan 8.380 nan 0.000 0.503 41 L N -0.107 121.043 121.223 -0.122 0.000 2.042 41 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 41 L C 1.412 178.227 176.870 -0.092 0.000 1.076 41 L CA 1.570 56.358 54.840 -0.087 0.000 0.749 41 L CB -0.386 41.628 42.059 -0.076 0.000 0.893 41 L HN 0.087 nan 8.230 nan 0.000 0.432 42 D N -0.037 120.284 120.400 -0.132 0.000 2.137 42 D HA -0.149 4.490 4.640 -0.001 0.000 0.193 42 D C -0.456 175.771 176.300 -0.122 0.000 0.993 42 D CA 1.401 55.322 54.000 -0.132 0.000 0.846 42 D CB -1.720 38.977 40.800 -0.172 0.000 0.990 42 D HN 0.159 nan 8.370 nan 0.000 0.448 43 P HA -0.158 nan 4.420 nan 0.000 0.218 43 P C 1.751 179.019 177.300 -0.053 0.000 1.154 43 P CA 0.896 63.936 63.100 -0.099 0.000 0.872 43 P CB -0.100 31.570 31.700 -0.050 0.000 0.790 44 L N -1.889 119.315 121.223 -0.033 0.000 2.191 44 L HA -0.052 4.287 4.340 -0.001 0.000 0.212 44 L C 1.795 178.647 176.870 -0.031 0.000 1.103 44 L CA 1.952 56.782 54.840 -0.017 0.000 0.769 44 L CB -0.954 41.100 42.059 -0.008 0.000 0.908 44 L HN -0.098 nan 8.230 nan 0.000 0.438 45 M N -0.489 119.084 119.600 -0.045 0.000 2.453 45 M HA 0.339 4.818 4.480 -0.001 0.000 0.239 45 M C 1.324 177.594 176.300 -0.049 0.000 1.151 45 M CA 0.646 55.921 55.300 -0.042 0.000 0.989 45 M CB -1.139 31.436 32.600 -0.042 0.000 1.548 45 M HN 0.384 nan 8.290 nan 0.000 0.479 46 G N 1.203 109.966 108.800 -0.062 0.000 2.160 46 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.244 46 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.244 46 G C -0.160 174.691 174.900 -0.081 0.000 1.022 46 G CA -0.042 45.013 45.100 -0.076 0.000 0.741 46 G HN 0.352 nan 8.290 nan 0.000 0.508 47 V N 1.415 121.277 119.914 -0.086 0.000 2.334 47 V HA 0.430 4.549 4.120 -0.001 0.000 0.281 47 V C -1.568 174.461 176.094 -0.108 0.000 1.016 47 V CA -1.655 60.597 62.300 -0.079 0.000 0.832 47 V CB 1.788 33.571 31.823 -0.066 0.000 0.999 47 V HN 0.140 nan 8.190 nan 0.000 0.439 48 P HA 0.198 nan 4.420 nan 0.000 0.272 48 P C -0.667 176.598 177.300 -0.058 0.000 1.240 48 P CA -0.191 62.828 63.100 -0.135 0.000 0.791 48 P CB 0.744 32.352 31.700 -0.154 0.000 0.978 49 V N 1.908 121.797 119.914 -0.042 0.000 2.293 49 V HA 0.172 4.292 4.120 -0.001 0.000 0.275 49 V C 0.426 176.582 176.094 0.103 0.000 1.021 49 V CA 0.481 62.776 62.300 -0.007 0.000 0.815 49 V CB 0.797 32.566 31.823 -0.090 0.000 1.025 49 V HN 0.597 nan 8.190 nan 0.000 0.448 50 D N 2.393 122.871 120.400 0.129 0.000 2.602 50 D HA 0.057 4.696 4.640 -0.001 0.000 0.284 50 D C 0.484 176.842 176.300 0.098 0.000 1.065 50 D CA 0.172 54.283 54.000 0.185 0.000 0.923 50 D CB 0.518 41.478 40.800 0.267 0.000 1.373 50 D HN 0.490 nan 8.370 nan 0.000 0.492 51 D N 0.910 121.356 120.400 0.076 0.000 2.347 51 D HA 0.139 4.778 4.640 -0.001 0.000 0.235 51 D C 0.428 176.774 176.300 0.078 0.000 1.149 51 D CA -0.101 53.934 54.000 0.058 0.000 0.850 51 D CB 0.754 41.577 40.800 0.040 0.000 1.061 51 D HN 0.176 nan 8.370 nan 0.000 0.487 52 L N 2.779 124.060 121.223 0.098 0.000 2.741 52 L HA 0.107 4.446 4.340 -0.001 0.000 0.237 52 L C 0.939 177.948 176.870 0.233 0.000 1.178 52 L CA -0.286 54.651 54.840 0.162 0.000 0.973 52 L CB -0.160 41.996 42.059 0.161 0.000 1.255 52 L HN 0.278 nan 8.230 nan 0.000 0.498 53 S N -0.513 115.255 115.700 0.112 0.000 2.585 53 S HA 0.343 4.812 4.470 -0.001 0.000 0.273 53 S C 1.513 176.031 174.600 -0.137 0.000 1.339 53 S CA -0.000 58.189 58.200 -0.017 0.000 1.028 53 S CB 2.039 65.203 63.200 -0.061 0.000 0.906 53 S HN 0.225 nan 8.310 nan 0.000 0.528 54 A N 2.128 124.529 122.820 -0.699 0.000 1.903 54 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 54 A C 1.967 179.437 177.584 -0.190 0.000 1.191 54 A CA 2.231 53.908 52.037 -0.599 0.000 0.638 54 A CB -1.330 17.171 19.000 -0.831 0.000 0.823 54 A HN 0.955 nan 8.150 nan 0.000 0.451 55 E N 0.225 120.327 120.200 -0.163 0.000 2.077 55 E HA 0.029 4.378 4.350 -0.001 0.000 0.193 55 E C 2.180 178.761 176.600 -0.033 0.000 0.989 55 E CA 1.330 57.684 56.400 -0.077 0.000 0.800 55 E CB -0.556 29.104 29.700 -0.067 0.000 0.746 55 E HN 0.599 nan 8.360 nan 0.000 0.452 56 A N 0.983 123.790 122.820 -0.022 0.000 1.873 56 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 56 A C 2.236 179.835 177.584 0.025 0.000 1.186 56 A CA 1.091 53.131 52.037 0.006 0.000 0.616 56 A CB -0.693 18.316 19.000 0.016 0.000 0.823 56 A HN 0.180 nan 8.150 nan 0.000 0.442 57 L N -0.743 120.512 121.223 0.054 0.000 2.056 57 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 57 L C 3.107 180.018 176.870 0.069 0.000 1.078 57 L CA 1.032 55.919 54.840 0.077 0.000 0.749 57 L CB -0.730 41.420 42.059 0.151 0.000 0.901 57 L HN 0.438 nan 8.230 nan 0.000 0.433 58 A N 0.514 123.372 122.820 0.063 0.000 1.865 58 A HA -0.319 4.000 4.320 -0.001 0.000 0.217 58 A C 1.976 179.590 177.584 0.051 0.000 1.191 58 A CA 2.228 54.307 52.037 0.069 0.000 0.623 58 A CB -0.835 18.192 19.000 0.045 0.000 0.826 58 A HN 0.474 nan 8.150 nan 0.000 0.444 59 D N -0.847 119.569 120.400 0.027 0.000 2.158 59 D HA -0.212 4.427 4.640 -0.001 0.000 0.197 59 D C 1.911 178.219 176.300 0.012 0.000 0.995 59 D CA 1.948 55.957 54.000 0.016 0.000 0.846 59 D CB -0.036 40.767 40.800 0.005 0.000 0.941 59 D HN 0.561 nan 8.370 nan 0.000 0.456 60 K N -0.828 119.578 120.400 0.011 0.000 2.063 60 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 60 K C 1.840 178.437 176.600 -0.006 0.000 1.039 60 K CA 0.377 56.660 56.287 -0.007 0.000 0.957 60 K CB -0.069 32.416 32.500 -0.025 0.000 0.764 60 K HN 0.078 nan 8.250 nan 0.000 0.447 61 L N 0.806 122.034 121.223 0.007 0.000 2.478 61 L HA -0.031 4.309 4.340 -0.001 0.000 0.223 61 L C 1.677 178.569 176.870 0.037 0.000 1.140 61 L CA 0.699 55.544 54.840 0.008 0.000 0.842 61 L CB 0.296 42.362 42.059 0.011 0.000 0.953 61 L HN 0.059 nan 8.230 nan 0.000 0.452 62 V N -1.886 118.063 119.914 0.058 0.000 2.868 62 V HA 0.035 4.154 4.120 -0.001 0.000 0.227 62 V C 1.755 177.867 176.094 0.031 0.000 1.136 62 V CA 0.553 62.890 62.300 0.062 0.000 1.206 62 V CB -0.381 31.516 31.823 0.124 0.000 0.997 62 V HN 0.129 nan 8.190 nan 0.000 0.505 63 D N 0.800 121.219 120.400 0.031 0.000 2.097 63 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 63 D C 2.200 178.505 176.300 0.007 0.000 0.989 63 D CA 1.389 55.400 54.000 0.018 0.000 0.827 63 D CB -0.195 40.615 40.800 0.017 0.000 0.966 63 D HN 0.284 nan 8.370 nan 0.000 0.456 64 R N -0.041 120.461 120.500 0.003 0.000 2.310 64 R HA 0.218 4.557 4.340 -0.001 0.000 0.202 64 R C 0.125 176.421 176.300 -0.007 0.000 0.933 64 R CA -0.103 55.995 56.100 -0.004 0.000 1.054 64 R CB 0.251 30.545 30.300 -0.009 0.000 0.985 64 R HN 0.079 nan 8.270 nan 0.000 0.489 65 R N 1.018 121.515 120.500 -0.005 0.000 3.422 65 R HA -0.173 4.166 4.340 -0.001 0.000 0.267 65 R C -0.579 175.716 176.300 -0.009 0.000 1.074 65 R CA 0.622 56.717 56.100 -0.008 0.000 0.718 65 R CB -1.352 28.942 30.300 -0.010 0.000 1.157 65 R HN 0.136 nan 8.270 nan 0.000 0.440 66 R N 0.002 120.492 120.500 -0.016 0.000 2.607 66 R HA 0.487 4.826 4.340 -0.001 0.000 0.261 66 R C 1.129 177.414 176.300 -0.025 0.000 1.051 66 R CA 0.139 56.225 56.100 -0.024 0.000 1.110 66 R CB 0.866 31.139 30.300 -0.046 0.000 1.158 66 R HN 0.206 nan 8.270 nan 0.000 0.543 67 G N -1.063 107.724 108.800 -0.021 0.000 2.509 67 G HA2 0.581 4.540 3.960 -0.001 0.000 0.269 67 G HA3 0.581 4.540 3.960 -0.001 0.000 0.269 67 G C -0.367 174.432 174.900 -0.169 0.000 1.416 67 G CA 0.029 45.112 45.100 -0.027 0.000 1.052 67 G HN 0.645 nan 8.290 nan 0.000 0.542 68 G N -2.391 106.254 108.800 -0.260 0.000 2.489 68 G HA2 0.543 4.502 3.960 -0.001 0.000 0.305 68 G HA3 0.543 4.502 3.960 -0.001 0.000 0.305 68 G C -0.896 173.826 174.900 -0.297 0.000 1.311 68 G CA -0.196 44.700 45.100 -0.339 0.000 0.813 68 G HN 0.968 nan 8.290 nan 0.000 0.480 69 Y N -2.040 118.067 120.300 -0.321 0.000 2.862 69 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 69 Y C 2.387 178.363 175.900 0.125 0.000 1.234 69 Y CA -0.167 57.751 58.100 -0.304 0.000 1.204 69 Y CB 0.169 38.316 38.460 -0.520 0.000 1.464 69 Y HN 0.830 nan 8.280 nan 0.000 0.710 70 C N -0.942 118.505 119.300 0.244 0.000 2.413 70 C HA -0.191 4.269 4.460 -0.001 0.000 0.276 70 C C 2.239 177.225 174.990 -0.006 0.000 1.236 70 C CA 0.890 59.985 59.018 0.127 0.000 1.735 70 C CB -2.135 25.620 27.740 0.025 0.000 2.031 70 C HN 0.855 nan 8.230 nan 0.000 0.474 71 Y N 2.115 122.421 120.300 0.011 0.000 2.224 71 Y HA -0.084 4.463 4.550 -0.004 0.000 0.289 71 Y C 2.727 178.697 175.900 0.117 0.000 1.146 71 Y CA 2.205 60.335 58.100 0.049 0.000 1.182 71 Y CB -0.479 38.018 38.460 0.062 0.000 0.983 71 Y HN 0.462 nan 8.280 nan 0.000 0.524 72 E N -1.250 119.148 120.200 0.330 0.000 2.076 72 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 72 E C 1.937 178.596 176.600 0.098 0.000 0.979 72 E CA 0.921 57.412 56.400 0.152 0.000 0.807 72 E CB -0.180 29.538 29.700 0.031 0.000 0.761 72 E HN 0.538 nan 8.360 nan 0.000 0.454 73 H N 0.735 119.920 119.070 0.193 0.000 2.293 73 H HA -0.004 4.544 4.556 -0.013 0.000 0.300 73 H C 1.854 177.215 175.328 0.055 0.000 1.082 73 H CA 1.190 57.358 56.048 0.199 0.000 1.308 73 H CB 0.029 29.942 29.762 0.251 0.000 1.375 73 H HN 0.110 nan 8.280 nan 0.000 0.495 74 N N 0.229 118.993 118.700 0.107 0.000 2.376 74 N HA -0.061 4.678 4.740 -0.001 0.000 0.177 74 N C 2.106 177.539 175.510 -0.129 0.000 1.024 74 N CA 0.710 53.722 53.050 -0.064 0.000 0.893 74 N CB -0.363 38.039 38.487 -0.142 0.000 0.980 74 N HN 0.340 nan 8.380 nan 0.000 0.439 75 G N 2.181 110.937 108.800 -0.074 0.000 2.587 75 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 75 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 75 G C 1.536 176.311 174.900 -0.208 0.000 1.240 75 G CA 0.741 45.741 45.100 -0.166 0.000 0.794 75 G HN 0.232 nan 8.290 nan 0.000 0.580 76 L N 0.738 121.989 121.223 0.046 0.000 1.978 76 L HA -0.044 4.295 4.340 -0.001 0.000 0.218 76 L C 2.646 179.497 176.870 -0.033 0.000 1.075 76 L CA 1.881 56.788 54.840 0.112 0.000 0.767 76 L CB -0.566 41.610 42.059 0.195 0.000 0.890 76 L HN 0.321 nan 8.230 nan 0.000 0.434 77 I N -1.069 119.463 120.570 -0.063 0.000 2.614 77 I HA -0.140 4.029 4.170 -0.001 0.000 0.258 77 I C 2.118 178.110 176.117 -0.210 0.000 1.189 77 I CA 1.074 62.269 61.300 -0.175 0.000 1.462 77 I CB -0.436 37.394 38.000 -0.282 0.000 1.092 77 I HN 0.406 nan 8.210 nan 0.000 0.442 78 G N -0.173 108.488 108.800 -0.232 0.000 2.408 78 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 78 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 78 G C 1.364 176.135 174.900 -0.216 0.000 1.150 78 G CA 0.627 45.569 45.100 -0.263 0.000 0.776 78 G HN 0.452 nan 8.290 nan 0.000 0.542 79 Y N -0.036 120.220 120.300 -0.074 0.000 2.314 79 Y HA -0.037 4.510 4.550 -0.005 0.000 0.293 79 Y C 2.922 178.771 175.900 -0.085 0.000 1.129 79 Y CA 0.245 58.308 58.100 -0.062 0.000 1.201 79 Y CB 0.034 38.462 38.460 -0.054 0.000 0.999 79 Y HN 0.056 nan 8.280 nan 0.000 0.541 80 V N 0.186 120.082 119.914 -0.030 0.000 2.283 80 V HA -0.279 3.840 4.120 -0.001 0.000 0.243 80 V C 2.142 178.218 176.094 -0.030 0.000 1.039 80 V CA 1.649 63.875 62.300 -0.123 0.000 1.016 80 V CB -0.649 30.922 31.823 -0.419 0.000 0.650 80 V HN 0.362 nan 8.190 nan 0.000 0.449 81 L N 0.284 121.475 121.223 -0.055 0.000 2.017 81 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 81 L C 2.790 179.783 176.870 0.205 0.000 1.073 81 L CA 1.602 56.471 54.840 0.048 0.000 0.745 81 L CB -1.012 40.912 42.059 -0.225 0.000 0.894 81 L HN 0.350 nan 8.230 nan 0.000 0.432 82 A N 0.197 123.082 122.820 0.107 0.000 1.903 82 A HA -0.325 3.994 4.320 -0.001 0.000 0.219 82 A C 2.226 179.875 177.584 0.109 0.000 1.191 82 A CA 2.378 54.484 52.037 0.115 0.000 0.638 82 A CB -0.618 18.441 19.000 0.098 0.000 0.823 82 A HN 0.425 nan 8.150 nan 0.000 0.451 83 E N -0.083 120.174 120.200 0.094 0.000 2.106 83 E HA -0.065 4.285 4.350 -0.001 0.000 0.192 83 E C 1.767 178.412 176.600 0.075 0.000 0.984 83 E CA 0.990 57.433 56.400 0.073 0.000 0.806 83 E CB -0.328 29.405 29.700 0.055 0.000 0.750 83 E HN 0.626 nan 8.360 nan 0.000 0.458 84 L N -1.481 119.811 121.223 0.114 0.000 2.376 84 L HA 0.126 4.465 4.340 -0.001 0.000 0.219 84 L C 1.435 178.306 176.870 0.001 0.000 1.133 84 L CA 0.691 55.590 54.840 0.099 0.000 0.816 84 L CB -0.126 42.058 42.059 0.208 0.000 0.933 84 L HN 0.450 nan 8.230 nan 0.000 0.449 85 G N -1.896 106.924 108.800 0.033 0.000 2.154 85 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.186 85 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.186 85 G C -0.051 174.812 174.900 -0.063 0.000 1.000 85 G CA -0.677 44.406 45.100 -0.029 0.000 0.664 85 G HN 0.166 nan 8.290 nan 0.000 0.513 86 Y N -0.053 120.274 120.300 0.046 0.000 2.357 86 Y HA 0.532 5.082 4.550 0.000 0.000 0.340 86 Y C 1.101 177.041 175.900 0.067 0.000 1.260 86 Y CA 0.125 58.272 58.100 0.079 0.000 1.425 86 Y CB 0.525 39.010 38.460 0.041 0.000 1.326 86 Y HN 0.234 nan 8.280 nan 0.000 0.580 87 R N 1.181 121.833 120.500 0.253 0.000 2.246 87 R HA 0.581 4.920 4.340 -0.001 0.000 0.332 87 R C -2.222 174.153 176.300 0.125 0.000 0.974 87 R CA -0.350 55.839 56.100 0.148 0.000 0.837 87 R CB 0.404 30.770 30.300 0.109 0.000 1.145 87 R HN 0.504 nan 8.270 nan 0.000 0.467 88 V N 5.960 125.921 119.914 0.077 0.000 2.417 88 V HA 0.540 4.659 4.120 -0.001 0.000 0.291 88 V C -0.002 176.098 176.094 0.009 0.000 1.024 88 V CA -0.749 61.569 62.300 0.029 0.000 0.861 88 V CB 1.574 33.388 31.823 -0.015 0.000 0.985 88 V HN 0.734 nan 8.190 nan 0.000 0.436 89 R N 4.175 124.676 120.500 0.001 0.000 2.437 89 R HA 0.607 4.946 4.340 -0.001 0.000 0.310 89 R C -0.657 175.621 176.300 -0.037 0.000 0.955 89 R CA -0.830 55.266 56.100 -0.007 0.000 0.851 89 R CB 2.320 32.628 30.300 0.013 0.000 1.161 89 R HN 0.624 nan 8.270 nan 0.000 0.446 90 R N 3.105 123.575 120.500 -0.048 0.000 2.308 90 R HA 0.413 4.752 4.340 -0.001 0.000 0.305 90 R C -0.247 176.021 176.300 -0.053 0.000 1.053 90 R CA -0.314 55.739 56.100 -0.078 0.000 0.957 90 R CB 0.734 30.983 30.300 -0.084 0.000 1.022 90 R HN 0.344 nan 8.270 nan 0.000 0.461 91 L N 1.226 122.396 121.223 -0.088 0.000 2.323 91 L HA 0.800 5.139 4.340 -0.001 0.000 0.265 91 L C -0.179 176.624 176.870 -0.112 0.000 1.012 91 L CA -1.233 53.580 54.840 -0.044 0.000 0.820 91 L CB 1.945 44.023 42.059 0.031 0.000 1.334 91 L HN 0.623 nan 8.230 nan 0.000 0.427 92 A N 0.153 122.953 122.820 -0.033 0.000 2.354 92 A HA 0.970 5.289 4.320 -0.001 0.000 0.321 92 A C -0.304 177.288 177.584 0.013 0.000 1.125 92 A CA -0.259 51.747 52.037 -0.051 0.000 0.799 92 A CB 1.747 20.759 19.000 0.019 0.000 1.293 92 A HN 0.815 nan 8.150 nan 0.000 0.452 93 G N 0.116 108.910 108.800 -0.010 0.000 2.692 93 G HA2 0.595 4.554 3.960 -0.001 0.000 0.291 93 G HA3 0.595 4.554 3.960 -0.001 0.000 0.291 93 G C -1.284 173.715 174.900 0.164 0.000 1.423 93 G CA -0.883 44.289 45.100 0.119 0.000 0.843 93 G HN 0.748 nan 8.290 nan 0.000 0.486 94 R N 0.076 120.714 120.500 0.230 0.000 2.407 94 R HA 0.569 4.908 4.340 -0.001 0.000 0.303 94 R C -0.671 175.817 176.300 0.313 0.000 0.981 94 R CA -0.727 55.507 56.100 0.224 0.000 0.905 94 R CB 2.407 32.810 30.300 0.172 0.000 1.099 94 R HN 0.260 nan 8.270 nan 0.000 0.459 95 V N 3.317 123.425 119.914 0.324 0.000 2.546 95 V HA 0.087 4.206 4.120 -0.001 0.000 0.284 95 V C 0.970 177.281 176.094 0.362 0.000 1.050 95 V CA -0.067 62.488 62.300 0.425 0.000 0.981 95 V CB 1.550 33.645 31.823 0.453 0.000 0.990 95 V HN 0.787 nan 8.190 nan 0.000 0.474 96 V N 0.859 121.009 119.914 0.392 0.000 3.337 96 V HA 0.287 4.406 4.120 -0.001 0.000 0.307 96 V C 0.461 176.755 176.094 0.334 0.000 1.505 96 V CA -0.625 61.851 62.300 0.295 0.000 1.072 96 V CB -0.288 31.662 31.823 0.211 0.000 0.929 96 V HN 0.873 nan 8.190 nan 0.000 0.455 97 W N 3.287 124.728 121.300 0.234 0.000 2.534 97 W HA 0.244 4.905 4.660 0.002 0.000 0.340 97 W C 0.679 177.271 176.519 0.122 0.000 1.352 97 W CA 0.647 58.114 57.345 0.204 0.000 1.305 97 W CB 0.248 29.882 29.460 0.290 0.000 1.299 97 W HN 0.472 nan 8.180 nan 0.000 0.572 98 L N 3.547 124.512 121.223 -0.431 0.000 4.625 98 L HA -0.305 4.034 4.340 -0.001 0.000 0.428 98 L C 1.089 177.848 176.870 -0.186 0.000 1.129 98 L CA 0.732 55.278 54.840 -0.490 0.000 0.978 98 L CB -2.246 39.349 42.059 -0.773 0.000 2.043 98 L HN 0.595 nan 8.230 nan 0.000 0.847 99 A N -0.090 122.703 122.820 -0.046 0.000 2.531 99 A HA 0.456 4.776 4.320 -0.001 0.000 0.236 99 A C -0.994 176.581 177.584 -0.016 0.000 1.062 99 A CA -0.551 51.491 52.037 0.008 0.000 0.760 99 A CB -0.224 18.817 19.000 0.069 0.000 0.995 99 A HN 0.156 nan 8.150 nan 0.000 0.501 100 P HA 0.101 nan 4.420 nan 0.000 0.275 100 P C -1.451 175.854 177.300 0.008 0.000 1.262 100 P CA -0.333 62.764 63.100 -0.005 0.000 0.834 100 P CB -0.379 31.322 31.700 0.002 0.000 1.098 101 P HA -0.415 nan 4.420 nan 0.000 0.280 101 P C 1.118 178.426 177.300 0.012 0.000 0.824 101 P CA 1.938 65.042 63.100 0.007 0.000 0.983 101 P CB -1.255 30.445 31.700 -0.000 0.000 0.917 102 D N -0.026 120.381 120.400 0.011 0.000 4.047 102 D HA -0.335 4.304 4.640 -0.001 0.000 0.199 102 D C 0.596 176.911 176.300 0.024 0.000 1.319 102 D CA 2.481 56.491 54.000 0.016 0.000 0.865 102 D CB -0.665 40.144 40.800 0.015 0.000 0.911 102 D HN 0.596 nan 8.370 nan 0.000 0.579 103 A N 1.451 124.288 122.820 0.029 0.000 1.581 103 A HA -0.163 4.156 4.320 -0.001 0.000 0.267 103 A C -1.791 175.817 177.584 0.040 0.000 1.120 103 A CA 0.308 52.369 52.037 0.040 0.000 1.028 103 A CB -0.799 18.226 19.000 0.042 0.000 1.039 103 A HN 0.245 nan 8.150 nan 0.000 0.263 104 P HA 0.178 nan 4.420 nan 0.000 0.267 104 P C 0.420 177.748 177.300 0.047 0.000 1.209 104 P CA 0.224 63.348 63.100 0.041 0.000 0.763 104 P CB 0.462 32.188 31.700 0.043 0.000 0.816 105 T N 5.057 119.634 114.554 0.040 0.000 2.866 105 T HA 0.107 4.456 4.350 -0.001 0.000 0.293 105 T C -1.822 172.909 174.700 0.050 0.000 1.005 105 T CA -0.931 61.196 62.100 0.044 0.000 1.162 105 T CB -0.666 68.221 68.868 0.033 0.000 0.968 105 T HN 0.302 nan 8.240 nan 0.000 0.530 106 P HA 0.445 nan 4.420 nan 0.000 0.276 106 P C -0.713 176.624 177.300 0.061 0.000 1.244 106 P CA -0.702 62.451 63.100 0.088 0.000 0.801 106 P CB 0.572 32.353 31.700 0.136 0.000 1.006 107 A N 1.987 124.832 122.820 0.041 0.000 2.366 107 A HA 0.098 4.418 4.320 -0.001 0.000 0.249 107 A C 0.323 177.931 177.584 0.040 0.000 1.084 107 A CA -0.316 51.702 52.037 -0.032 0.000 0.794 107 A CB -0.345 18.560 19.000 -0.158 0.000 1.034 107 A HN 0.573 nan 8.150 nan 0.000 0.491 108 Q N 0.778 120.586 119.800 0.013 0.000 2.431 108 Q HA 0.184 4.523 4.340 -0.001 0.000 0.234 108 Q C 0.572 176.644 176.000 0.119 0.000 1.203 108 Q CA 0.574 56.419 55.803 0.071 0.000 0.902 108 Q CB 0.037 28.806 28.738 0.051 0.000 1.455 108 Q HN 0.836 nan 8.270 nan 0.000 0.515 109 T N -2.299 112.356 114.554 0.168 0.000 3.091 109 T HA 0.092 4.441 4.350 -0.001 0.000 0.277 109 T C -0.015 174.766 174.700 0.136 0.000 0.996 109 T CA -0.254 61.986 62.100 0.233 0.000 0.897 109 T CB 0.178 69.206 68.868 0.266 0.000 1.109 109 T HN 0.529 nan 8.240 nan 0.000 0.534 110 H N 0.183 119.194 119.070 -0.099 0.000 2.569 110 H HA 0.603 5.158 4.556 -0.003 0.000 0.357 110 H C -1.334 173.733 175.328 -0.435 0.000 1.153 110 H CA -0.612 55.235 56.048 -0.335 0.000 1.193 110 H CB 2.299 31.890 29.762 -0.285 0.000 1.602 110 H HN 0.188 nan 8.280 nan 0.000 0.523 111 T N 3.669 117.711 114.554 -0.853 0.000 2.886 111 T HA 0.479 4.828 4.350 -0.001 0.000 0.292 111 T C -1.032 173.121 174.700 -0.911 0.000 1.012 111 T CA -0.455 61.203 62.100 -0.737 0.000 0.982 111 T CB 0.642 69.200 68.868 -0.517 0.000 1.018 111 T HN 0.503 nan 8.240 nan 0.000 0.451 112 V N 2.895 122.384 119.914 -0.708 0.000 3.156 112 V HA 0.822 4.941 4.120 -0.001 0.000 0.310 112 V C -1.643 174.242 176.094 -0.348 0.000 1.234 112 V CA -1.146 60.800 62.300 -0.589 0.000 1.065 112 V CB 1.831 33.204 31.823 -0.750 0.000 1.088 112 V HN 0.839 nan 8.190 nan 0.000 0.451 113 L N 1.326 122.389 121.223 -0.268 0.000 2.386 113 L HA 0.891 5.230 4.340 -0.001 0.000 0.271 113 L C -0.096 176.722 176.870 -0.088 0.000 0.993 113 L CA -0.814 53.929 54.840 -0.162 0.000 0.819 113 L CB 1.947 43.911 42.059 -0.158 0.000 1.294 113 L HN 0.989 nan 8.230 nan 0.000 0.414 114 A N 3.374 126.179 122.820 -0.026 0.000 2.258 114 A HA 0.760 5.079 4.320 -0.001 0.000 0.316 114 A C -0.663 176.954 177.584 0.055 0.000 1.279 114 A CA -0.449 51.610 52.037 0.037 0.000 0.876 114 A CB 1.055 20.090 19.000 0.059 0.000 1.170 114 A HN 0.403 nan 8.150 nan 0.000 0.520 115 V N 2.823 122.802 119.914 0.108 0.000 2.540 115 V HA 0.700 4.819 4.120 -0.001 0.000 0.302 115 V C 0.338 176.589 176.094 0.261 0.000 1.035 115 V CA -0.224 62.171 62.300 0.158 0.000 0.873 115 V CB 1.985 33.877 31.823 0.116 0.000 0.992 115 V HN 1.077 nan 8.190 nan 0.000 0.428 116 T N 1.392 116.099 114.554 0.256 0.000 2.926 116 T HA 0.941 5.290 4.350 -0.001 0.000 0.289 116 T C -0.816 174.112 174.700 0.381 0.000 1.054 116 T CA -0.692 61.540 62.100 0.219 0.000 1.015 116 T CB 2.194 71.102 68.868 0.066 0.000 1.167 116 T HN 0.752 nan 8.240 nan 0.000 0.526 117 F N -2.757 117.278 119.950 0.141 0.000 2.693 117 F HA 0.717 5.244 4.527 0.001 0.000 0.309 117 F C -3.305 172.499 175.800 0.008 0.000 1.129 117 F CA -2.861 55.163 58.000 0.040 0.000 0.948 117 F CB -0.091 38.904 39.000 -0.007 0.000 1.315 117 F HN 0.355 nan 8.300 nan 0.000 0.447 118 P HA 0.158 nan 4.420 nan 0.000 0.255 118 P C 0.769 178.075 177.300 0.011 0.000 1.161 118 P CA 2.101 65.221 63.100 0.033 0.000 0.768 118 P CB 0.188 31.917 31.700 0.049 0.000 0.746 119 G N 2.306 111.070 108.800 -0.061 0.000 2.166 119 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 119 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 119 G C 0.498 175.313 174.900 -0.142 0.000 0.986 119 G CA -0.042 45.023 45.100 -0.058 0.000 0.683 119 G HN 0.883 nan 8.290 nan 0.000 0.527 120 C N -1.296 117.748 119.300 -0.427 0.000 2.689 120 C HA 0.652 5.111 4.460 -0.001 0.000 0.409 120 C C 1.645 176.503 174.990 -0.221 0.000 1.293 120 C CA 0.214 58.843 59.018 -0.648 0.000 2.136 120 C CB 1.047 27.968 27.740 -1.365 0.000 2.719 120 C HN 0.516 nan 8.230 nan 0.000 0.644 121 Q N 1.208 120.982 119.800 -0.044 0.000 2.415 121 Q HA 0.434 4.773 4.340 -0.001 0.000 0.206 121 Q C 0.721 176.678 176.000 -0.072 0.000 0.946 121 Q CA 1.013 56.808 55.803 -0.014 0.000 0.951 121 Q CB -0.183 28.588 28.738 0.055 0.000 1.026 121 Q HN 1.316 nan 8.270 nan 0.000 0.510 122 G N -0.936 107.801 108.800 -0.104 0.000 2.369 122 G HA2 0.072 4.031 3.960 -0.001 0.000 0.293 122 G HA3 0.072 4.031 3.960 -0.001 0.000 0.293 122 G C -3.096 171.726 174.900 -0.130 0.000 1.301 122 G CA -1.127 43.893 45.100 -0.133 0.000 0.913 122 G HN -0.051 nan 8.290 nan 0.000 0.540 123 P HA 0.543 nan 4.420 nan 0.000 0.272 123 P C -1.134 176.093 177.300 -0.120 0.000 1.230 123 P CA -0.032 63.060 63.100 -0.014 0.000 0.788 123 P CB 0.325 32.023 31.700 -0.004 0.000 0.949 124 Y N -0.138 120.201 120.300 0.065 0.000 2.524 124 Y HA 0.504 5.054 4.550 -0.001 0.000 0.344 124 Y C -0.031 175.885 175.900 0.026 0.000 1.012 124 Y CA -1.057 57.081 58.100 0.063 0.000 1.068 124 Y CB 1.564 40.090 38.460 0.110 0.000 1.249 124 Y HN 0.156 nan 8.280 nan 0.000 0.468 125 L N 2.924 124.233 121.223 0.143 0.000 2.275 125 L HA 0.735 5.074 4.340 -0.001 0.000 0.288 125 L C -1.311 175.552 176.870 -0.011 0.000 1.046 125 L CA -0.457 54.405 54.840 0.037 0.000 0.805 125 L CB 0.880 42.946 42.059 0.012 0.000 1.193 125 L HN 0.408 nan 8.230 nan 0.000 0.426 126 V N 4.525 124.392 119.914 -0.079 0.000 2.448 126 V HA 0.489 4.608 4.120 -0.001 0.000 0.295 126 V C -1.040 174.950 176.094 -0.174 0.000 1.025 126 V CA -0.437 61.786 62.300 -0.129 0.000 0.859 126 V CB 1.572 33.302 31.823 -0.155 0.000 0.988 126 V HN 0.789 nan 8.190 nan 0.000 0.431 127 D N 3.327 123.632 120.400 -0.157 0.000 2.328 127 D HA 0.243 4.882 4.640 -0.001 0.000 0.243 127 D C 0.274 176.524 176.300 -0.084 0.000 1.324 127 D CA -0.274 53.647 54.000 -0.132 0.000 0.966 127 D CB 1.817 42.559 40.800 -0.098 0.000 1.324 127 D HN 0.344 nan 8.370 nan 0.000 0.549 128 V N 1.473 121.325 119.914 -0.104 0.000 3.647 128 V HA 0.517 4.636 4.120 -0.001 0.000 0.279 128 V C 1.186 177.251 176.094 -0.049 0.000 1.314 128 V CA 0.810 63.048 62.300 -0.103 0.000 1.125 128 V CB 0.621 32.278 31.823 -0.278 0.000 0.907 128 V HN 0.420 nan 8.190 nan 0.000 0.434 129 G N -1.307 107.549 108.800 0.094 0.000 3.651 129 G HA2 0.126 4.085 3.960 -0.001 0.000 0.279 129 G HA3 0.126 4.085 3.960 -0.001 0.000 0.279 129 G C 0.675 175.777 174.900 0.337 0.000 1.024 129 G CA 0.046 45.312 45.100 0.276 0.000 0.813 129 G HN 0.359 nan 8.290 nan 0.000 0.518 130 F N 1.973 121.908 119.950 -0.025 0.000 2.325 130 F HA 0.292 4.818 4.527 -0.001 0.000 0.299 130 F C 1.728 177.170 175.800 -0.597 0.000 1.090 130 F CA 1.167 58.997 58.000 -0.284 0.000 1.392 130 F CB 0.279 39.168 39.000 -0.184 0.000 1.053 130 F HN 0.365 nan 8.300 nan 0.000 0.521 131 G N -0.535 107.859 108.800 -0.677 0.000 2.601 131 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.224 131 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.224 131 G C 1.105 175.695 174.900 -0.517 0.000 1.171 131 G CA -0.096 44.273 45.100 -1.219 0.000 1.009 131 G HN 0.651 nan 8.290 nan 0.000 0.589 132 G N -0.732 107.769 108.800 -0.499 0.000 2.517 132 G HA2 0.003 3.962 3.960 -0.001 0.000 0.222 132 G HA3 0.003 3.962 3.960 -0.001 0.000 0.222 132 G C 1.308 176.111 174.900 -0.162 0.000 1.109 132 G CA 2.170 47.138 45.100 -0.220 0.000 0.746 132 G HN 0.557 nan 8.290 nan 0.000 0.576 133 M N 0.714 120.201 119.600 -0.189 0.000 2.596 133 M HA 0.274 4.754 4.480 -0.001 0.000 0.364 133 M C 0.613 177.022 176.300 0.181 0.000 1.158 133 M CA -0.447 54.834 55.300 -0.031 0.000 0.940 133 M CB -0.090 32.365 32.600 -0.241 0.000 1.388 133 M HN -0.048 nan 8.290 nan 0.000 0.522 134 T N 4.359 118.993 114.554 0.133 0.000 2.928 134 T HA 0.178 4.527 4.350 -0.001 0.000 0.305 134 T C -2.292 172.414 174.700 0.009 0.000 1.035 134 T CA -0.678 61.491 62.100 0.114 0.000 1.145 134 T CB 0.685 69.597 68.868 0.073 0.000 0.963 134 T HN 0.151 nan 8.240 nan 0.000 0.545 135 P HA 0.175 nan 4.420 nan 0.000 0.276 135 P C 0.262 177.465 177.300 -0.163 0.000 1.235 135 P CA -0.278 62.557 63.100 -0.441 0.000 0.772 135 P CB 0.622 31.804 31.700 -0.863 0.000 0.871 136 T N -0.391 114.131 114.554 -0.053 0.000 3.223 136 T HA 0.564 4.913 4.350 -0.001 0.000 0.259 136 T C 0.382 175.072 174.700 -0.016 0.000 1.015 136 T CA -0.450 61.646 62.100 -0.008 0.000 0.908 136 T CB -0.238 68.657 68.868 0.046 0.000 1.054 136 T HN 0.517 nan 8.240 nan 0.000 0.567 137 A N 1.955 124.746 122.820 -0.050 0.000 2.539 137 A HA 0.824 5.143 4.320 -0.001 0.000 0.296 137 A C -3.031 174.520 177.584 -0.055 0.000 1.073 137 A CA -2.088 49.928 52.037 -0.034 0.000 0.700 137 A CB 1.333 20.343 19.000 0.018 0.000 1.296 137 A HN 0.172 nan 8.150 nan 0.000 0.405 138 P HA 0.386 nan 4.420 nan 0.000 0.271 138 P C -0.941 176.453 177.300 0.157 0.000 1.216 138 P CA 0.269 63.380 63.100 0.019 0.000 0.776 138 P CB 0.534 32.200 31.700 -0.056 0.000 0.881 139 L N 3.108 124.433 121.223 0.169 0.000 2.334 139 L HA 0.495 4.834 4.340 -0.001 0.000 0.273 139 L C 1.071 178.024 176.870 0.139 0.000 1.013 139 L CA -1.193 53.739 54.840 0.154 0.000 0.816 139 L CB 1.426 43.504 42.059 0.032 0.000 1.278 139 L HN 0.232 nan 8.230 nan 0.000 0.431 140 R N 1.506 121.989 120.500 -0.028 0.000 2.489 140 R HA 0.128 4.467 4.340 -0.001 0.000 0.287 140 R C -0.149 176.031 176.300 -0.200 0.000 1.053 140 R CA -0.649 55.211 56.100 -0.399 0.000 1.036 140 R CB 0.418 30.510 30.300 -0.348 0.000 0.966 140 R HN 0.329 nan 8.270 nan 0.000 0.432 141 L N 4.193 125.286 121.223 -0.217 0.000 2.544 141 L HA -0.024 4.315 4.340 -0.001 0.000 0.240 141 L C 0.115 176.932 176.870 -0.088 0.000 1.421 141 L CA 0.878 55.672 54.840 -0.076 0.000 1.206 141 L CB -0.921 41.122 42.059 -0.028 0.000 1.463 141 L HN 0.616 nan 8.230 nan 0.000 0.437 142 E N -0.315 119.835 120.200 -0.084 0.000 2.314 142 E HA 0.334 4.684 4.350 -0.001 0.000 0.272 142 E C -0.859 175.702 176.600 -0.066 0.000 0.884 142 E CA -0.799 55.553 56.400 -0.080 0.000 0.753 142 E CB 1.477 31.122 29.700 -0.092 0.000 1.213 142 E HN 0.103 nan 8.360 nan 0.000 0.432 143 T N 0.904 115.414 114.554 -0.074 0.000 2.904 143 T HA 0.493 4.842 4.350 -0.001 0.000 0.290 143 T C 1.097 175.746 174.700 -0.084 0.000 1.018 143 T CA 1.157 63.207 62.100 -0.083 0.000 1.075 143 T CB 0.550 69.364 68.868 -0.090 0.000 0.986 143 T HN 1.024 nan 8.240 nan 0.000 0.523 144 G N 2.909 111.645 108.800 -0.105 0.000 2.417 144 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.233 144 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.233 144 G C 0.411 175.249 174.900 -0.103 0.000 1.103 144 G CA 0.332 45.365 45.100 -0.111 0.000 0.647 144 G HN 1.059 nan 8.290 nan 0.000 0.512 145 T N 2.195 116.707 114.554 -0.070 0.000 2.834 145 T HA 0.468 4.817 4.350 -0.001 0.000 0.298 145 T C 0.551 175.236 174.700 -0.025 0.000 0.966 145 T CA 0.019 62.096 62.100 -0.037 0.000 1.141 145 T CB 2.143 71.002 68.868 -0.016 0.000 0.905 145 T HN 0.569 nan 8.240 nan 0.000 0.535 146 V N 5.348 125.265 119.914 0.006 0.000 2.455 146 V HA 0.171 4.290 4.120 -0.001 0.000 0.273 146 V C 0.350 176.525 176.094 0.134 0.000 1.045 146 V CA -0.226 62.128 62.300 0.091 0.000 0.976 146 V CB 0.420 32.343 31.823 0.166 0.000 0.993 146 V HN 0.817 nan 8.190 nan 0.000 0.475 147 Q N 4.350 124.261 119.800 0.184 0.000 2.333 147 Q HA 0.423 4.762 4.340 -0.001 0.000 0.268 147 Q C -0.794 175.334 176.000 0.213 0.000 1.007 147 Q CA -0.757 55.153 55.803 0.179 0.000 0.810 147 Q CB 2.161 31.003 28.738 0.173 0.000 1.264 147 Q HN 0.592 nan 8.270 nan 0.000 0.452 148 Q N 1.632 121.528 119.800 0.159 0.000 2.340 148 Q HA 0.298 4.637 4.340 -0.001 0.000 0.249 148 Q C 0.282 176.375 176.000 0.156 0.000 0.957 148 Q CA 0.195 56.080 55.803 0.136 0.000 0.882 148 Q CB 1.470 30.264 28.738 0.094 0.000 1.235 148 Q HN 0.805 nan 8.270 nan 0.000 0.439 149 T N -3.338 111.308 114.554 0.154 0.000 2.742 149 T HA 0.614 4.963 4.350 -0.001 0.000 0.282 149 T C 0.853 175.612 174.700 0.099 0.000 1.025 149 T CA -0.208 61.978 62.100 0.144 0.000 1.020 149 T CB 0.988 69.980 68.868 0.208 0.000 1.317 149 T HN 0.420 nan 8.240 nan 0.000 0.538 150 A N -0.149 122.723 122.820 0.087 0.000 2.024 150 A HA 0.214 4.533 4.320 -0.001 0.000 0.220 150 A C 1.354 178.977 177.584 0.065 0.000 1.164 150 A CA 1.297 53.375 52.037 0.068 0.000 0.643 150 A CB -1.045 17.994 19.000 0.065 0.000 0.806 150 A HN 0.702 nan 8.150 nan 0.000 0.451 151 L N -2.420 118.853 121.223 0.083 0.000 2.679 151 L HA 0.392 4.732 4.340 -0.001 0.000 0.217 151 L C 0.127 177.015 176.870 0.031 0.000 1.659 151 L CA -0.974 53.903 54.840 0.061 0.000 2.908 151 L CB -0.459 41.649 42.059 0.082 0.000 2.698 151 L HN -0.031 nan 8.230 nan 0.000 0.828 152 E N 1.125 121.326 120.200 0.001 0.000 2.374 152 E HA 0.222 4.571 4.350 -0.001 0.000 0.260 152 E C -2.420 174.062 176.600 -0.198 0.000 1.101 152 E CA -1.463 54.846 56.400 -0.151 0.000 0.907 152 E CB -0.011 29.527 29.700 -0.269 0.000 1.014 152 E HN 0.125 nan 8.360 nan 0.000 0.427 153 P HA 0.181 nan 4.420 nan 0.000 0.281 153 P C -1.300 175.798 177.300 -0.336 0.000 1.249 153 P CA -0.250 62.762 63.100 -0.146 0.000 0.810 153 P CB 0.438 32.105 31.700 -0.055 0.000 1.008 154 Y N 0.216 120.665 120.300 0.249 0.000 2.524 154 Y HA 0.650 5.198 4.550 -0.002 0.000 0.344 154 Y C 0.843 176.892 175.900 0.248 0.000 1.012 154 Y CA -0.583 57.682 58.100 0.275 0.000 1.068 154 Y CB 2.552 41.081 38.460 0.115 0.000 1.249 154 Y HN 0.208 nan 8.280 nan 0.000 0.468 155 R N 2.373 123.028 120.500 0.258 0.000 2.584 155 R HA 0.579 4.918 4.340 -0.001 0.000 0.276 155 R C -2.207 174.066 176.300 -0.045 0.000 1.046 155 R CA -0.687 55.375 56.100 -0.063 0.000 0.906 155 R CB 1.430 31.381 30.300 -0.582 0.000 1.215 155 R HN 0.757 nan 8.270 nan 0.000 0.449 156 L N 3.833 125.025 121.223 -0.052 0.000 2.295 156 L HA 0.467 4.806 4.340 -0.001 0.000 0.285 156 L C -0.503 176.304 176.870 -0.104 0.000 1.035 156 L CA -0.431 54.381 54.840 -0.047 0.000 0.806 156 L CB 1.584 43.639 42.059 -0.006 0.000 1.214 156 L HN 0.542 nan 8.230 nan 0.000 0.426 157 D N 1.416 121.749 120.400 -0.110 0.000 2.490 157 D HA 0.248 4.888 4.640 -0.001 0.000 0.232 157 D C -1.128 175.100 176.300 -0.121 0.000 1.053 157 D CA -0.596 53.331 54.000 -0.122 0.000 0.914 157 D CB 2.215 42.938 40.800 -0.128 0.000 1.431 157 D HN 0.361 nan 8.370 nan 0.000 0.483 158 D N 1.151 121.483 120.400 -0.112 0.000 2.390 158 D HA 0.212 4.851 4.640 -0.001 0.000 0.249 158 D C 0.116 176.359 176.300 -0.095 0.000 1.144 158 D CA 0.519 54.453 54.000 -0.111 0.000 0.880 158 D CB 1.096 41.841 40.800 -0.092 0.000 1.182 158 D HN 0.215 nan 8.370 nan 0.000 0.451 159 R N 1.362 121.802 120.500 -0.100 0.000 2.542 159 R HA 0.452 4.791 4.340 -0.001 0.000 0.284 159 R C 0.180 176.437 176.300 -0.072 0.000 1.167 159 R CA -0.159 55.898 56.100 -0.071 0.000 1.000 159 R CB 0.839 31.107 30.300 -0.054 0.000 1.229 159 R HN 0.633 nan 8.270 nan 0.000 0.416 160 G N 3.064 111.833 108.800 -0.052 0.000 2.512 160 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.240 160 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.240 160 G C 0.026 174.890 174.900 -0.061 0.000 1.246 160 G CA 0.690 45.760 45.100 -0.050 0.000 0.919 160 G HN 0.786 nan 8.290 nan 0.000 0.577 161 D N -2.383 117.977 120.400 -0.066 0.000 2.580 161 D HA -0.092 4.547 4.640 -0.001 0.000 0.203 161 D C 1.205 177.448 176.300 -0.096 0.000 1.389 161 D CA 3.898 57.860 54.000 -0.064 0.000 1.843 161 D CB -1.472 39.302 40.800 -0.043 0.000 1.380 161 D HN 1.731 nan 8.370 nan 0.000 0.551 162 G N -1.316 107.405 108.800 -0.131 0.000 3.085 162 G HA2 0.753 4.713 3.960 -0.001 0.000 0.264 162 G HA3 0.753 4.713 3.960 -0.001 0.000 0.264 162 G C -1.297 173.417 174.900 -0.311 0.000 1.206 162 G CA -0.558 44.405 45.100 -0.229 0.000 0.809 162 G HN 0.150 nan 8.290 nan 0.000 0.592 163 L N -0.702 120.203 121.223 -0.530 0.000 2.309 163 L HA 0.806 5.145 4.340 -0.001 0.000 0.261 163 L C -0.851 175.838 176.870 -0.300 0.000 1.021 163 L CA -1.220 53.332 54.840 -0.480 0.000 0.823 163 L CB 2.211 43.848 42.059 -0.705 0.000 1.366 163 L HN 0.406 nan 8.230 nan 0.000 0.423 164 V N 2.001 121.841 119.914 -0.123 0.000 2.656 164 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 164 V C -1.150 174.939 176.094 -0.008 0.000 1.051 164 V CA -0.665 61.630 62.300 -0.008 0.000 0.893 164 V CB 2.057 33.875 31.823 -0.008 0.000 0.999 164 V HN 0.552 nan 8.190 nan 0.000 0.426 165 L N 7.004 128.180 121.223 -0.079 0.000 2.276 165 L HA 0.582 4.921 4.340 -0.001 0.000 0.286 165 L C -0.044 176.767 176.870 -0.098 0.000 1.061 165 L CA 0.598 55.350 54.840 -0.147 0.000 0.807 165 L CB 1.285 43.050 42.059 -0.491 0.000 1.177 165 L HN 0.791 nan 8.230 nan 0.000 0.429 166 Q N 4.024 123.858 119.800 0.057 0.000 2.399 166 Q HA 0.887 5.227 4.340 -0.001 0.000 0.276 166 Q C -1.278 174.913 176.000 0.318 0.000 1.098 166 Q CA -1.143 54.769 55.803 0.183 0.000 0.827 166 Q CB 2.199 31.061 28.738 0.207 0.000 1.386 166 Q HN 0.784 nan 8.270 nan 0.000 0.443 167 A N 1.521 124.496 122.820 0.258 0.000 2.449 167 A HA 0.568 4.887 4.320 -0.001 0.000 0.302 167 A C -0.758 176.718 177.584 -0.180 0.000 1.048 167 A CA -0.745 51.245 52.037 -0.079 0.000 0.708 167 A CB 1.526 20.246 19.000 -0.467 0.000 1.274 167 A HN 0.687 nan 8.150 nan 0.000 0.410 168 M N 2.579 121.714 119.600 -0.776 0.000 2.251 168 M HA 0.236 4.715 4.480 -0.001 0.000 0.346 168 M C -0.482 175.539 176.300 -0.464 0.000 1.499 168 M CA 0.200 54.944 55.300 -0.926 0.000 1.128 168 M CB 0.508 32.364 32.600 -1.240 0.000 1.809 168 M HN 0.671 nan 8.290 nan 0.000 0.464 169 V N 6.311 126.060 119.914 -0.276 0.000 2.483 169 V HA 0.514 4.633 4.120 -0.001 0.000 0.297 169 V C 0.436 176.435 176.094 -0.160 0.000 1.027 169 V CA -0.274 61.923 62.300 -0.172 0.000 0.855 169 V CB 1.498 33.303 31.823 -0.031 0.000 0.995 169 V HN 1.104 nan 8.190 nan 0.000 0.424 170 R N 3.841 124.245 120.500 -0.160 0.000 3.993 170 R HA -0.202 4.137 4.340 -0.001 0.000 0.314 170 R C 0.136 176.341 176.300 -0.158 0.000 0.247 170 R CA 2.384 58.404 56.100 -0.133 0.000 1.056 170 R CB -1.269 28.973 30.300 -0.097 0.000 0.989 170 R HN 1.046 nan 8.270 nan 0.000 0.564 171 D N 0.988 121.306 120.400 -0.135 0.000 2.696 171 D HA 0.275 4.914 4.640 -0.001 0.000 0.269 171 D C -0.684 175.537 176.300 -0.132 0.000 1.319 171 D CA -0.014 53.905 54.000 -0.134 0.000 0.826 171 D CB 0.491 41.241 40.800 -0.083 0.000 1.086 171 D HN 0.428 nan 8.370 nan 0.000 0.481 172 E N -0.264 119.828 120.200 -0.180 0.000 2.366 172 E HA 0.259 4.608 4.350 -0.001 0.000 0.278 172 E C -1.268 175.217 176.600 -0.192 0.000 0.923 172 E CA -0.851 55.480 56.400 -0.115 0.000 0.761 172 E CB 1.627 31.301 29.700 -0.044 0.000 1.231 172 E HN 0.045 nan 8.360 nan 0.000 0.443 173 W N 2.565 123.853 121.300 -0.020 0.000 2.356 173 W HA 0.144 4.803 4.660 -0.002 0.000 0.311 173 W C 0.294 176.820 176.519 0.011 0.000 1.328 173 W CA -0.182 57.154 57.345 -0.015 0.000 1.251 173 W CB 0.697 30.145 29.460 -0.019 0.000 1.280 173 W HN 0.086 nan 8.180 nan 0.000 0.524 174 Q N 2.761 122.714 119.800 0.256 0.000 2.316 174 Q HA 0.565 4.904 4.340 -0.001 0.000 0.264 174 Q C -0.225 175.957 176.000 0.303 0.000 0.987 174 Q CA -0.771 55.181 55.803 0.248 0.000 0.852 174 Q CB 2.025 30.940 28.738 0.295 0.000 1.287 174 Q HN 0.551 nan 8.270 nan 0.000 0.448 175 A N 3.267 126.233 122.820 0.245 0.000 2.401 175 A HA 0.384 4.703 4.320 -0.001 0.000 0.259 175 A C 0.649 178.418 177.584 0.309 0.000 1.103 175 A CA -0.170 51.988 52.037 0.202 0.000 0.789 175 A CB 0.289 19.373 19.000 0.139 0.000 1.035 175 A HN 0.861 nan 8.150 nan 0.000 0.491 176 L N 0.873 122.174 121.223 0.131 0.000 2.356 176 L HA 0.253 4.592 4.340 -0.001 0.000 0.193 176 L C 0.127 177.082 176.870 0.141 0.000 1.087 176 L CA 0.528 55.417 54.840 0.083 0.000 0.817 176 L CB -0.310 41.488 42.059 -0.436 0.000 1.035 176 L HN 0.888 nan 8.230 nan 0.000 0.482 177 Y N -1.730 118.590 120.300 0.033 0.000 2.609 177 Y HA 0.579 5.128 4.550 -0.002 0.000 0.336 177 Y C -1.112 174.906 175.900 0.196 0.000 1.129 177 Y CA -1.627 56.545 58.100 0.120 0.000 1.040 177 Y CB 0.667 39.175 38.460 0.080 0.000 1.310 177 Y HN -0.050 nan 8.280 nan 0.000 0.460 178 E N 2.611 123.054 120.200 0.406 0.000 2.202 178 E HA 0.679 5.028 4.350 -0.001 0.000 0.272 178 E C -1.533 175.347 176.600 0.467 0.000 0.951 178 E CA -0.951 55.647 56.400 0.329 0.000 0.813 178 E CB 2.412 32.212 29.700 0.166 0.000 1.151 178 E HN 0.598 nan 8.360 nan 0.000 0.398 179 F N -1.645 118.372 119.950 0.112 0.000 2.665 179 F HA 0.501 5.029 4.527 0.002 0.000 0.308 179 F C -0.719 175.099 175.800 0.031 0.000 1.112 179 F CA -1.159 56.887 58.000 0.075 0.000 0.972 179 F CB 1.398 40.452 39.000 0.090 0.000 1.295 179 F HN 0.299 nan 8.300 nan 0.000 0.440 180 S N 0.497 116.240 115.700 0.071 0.000 2.565 180 S HA 0.308 4.778 4.470 -0.001 0.000 0.274 180 S C 1.074 175.706 174.600 0.054 0.000 1.309 180 S CA 0.165 58.354 58.200 -0.020 0.000 1.043 180 S CB 1.017 64.230 63.200 0.022 0.000 0.939 180 S HN 0.961 nan 8.310 nan 0.000 0.504 181 T N 2.790 117.325 114.554 -0.031 0.000 3.148 181 T HA 0.197 4.547 4.350 -0.001 0.000 0.253 181 T C 0.730 175.457 174.700 0.045 0.000 1.134 181 T CA 0.067 62.195 62.100 0.045 0.000 1.051 181 T CB -0.502 68.362 68.868 -0.007 0.000 0.959 181 T HN 0.485 nan 8.240 nan 0.000 0.525 182 L N 2.798 124.038 121.223 0.028 0.000 2.499 182 L HA 0.144 4.483 4.340 -0.001 0.000 0.273 182 L C 0.559 177.447 176.870 0.030 0.000 1.195 182 L CA -0.186 54.668 54.840 0.023 0.000 0.882 182 L CB 0.091 42.158 42.059 0.014 0.000 1.133 182 L HN 0.171 nan 8.230 nan 0.000 0.483 183 T N 4.165 118.732 114.554 0.021 0.000 2.916 183 T HA 0.183 4.532 4.350 -0.001 0.000 0.303 183 T C 0.220 174.930 174.700 0.016 0.000 1.025 183 T CA -0.435 61.675 62.100 0.017 0.000 1.142 183 T CB 0.257 69.133 68.868 0.014 0.000 0.947 183 T HN 0.346 nan 8.240 nan 0.000 0.544 184 R N 3.623 124.132 120.500 0.014 0.000 2.514 184 R HA 0.426 4.765 4.340 -0.001 0.000 0.301 184 R C -2.490 173.821 176.300 0.019 0.000 0.962 184 R CA -2.598 53.513 56.100 0.018 0.000 0.882 184 R CB 0.723 31.036 30.300 0.022 0.000 1.143 184 R HN 0.459 nan 8.270 nan 0.000 0.452 185 P HA 0.068 nan 4.420 nan 0.000 0.271 185 P C 0.318 177.638 177.300 0.033 0.000 1.218 185 P CA -0.279 62.836 63.100 0.025 0.000 0.780 185 P CB 0.983 32.695 31.700 0.021 0.000 0.901 186 Q N 2.014 121.838 119.800 0.040 0.000 2.156 186 Q HA -0.184 4.155 4.340 -0.001 0.000 0.211 186 Q C 1.786 177.814 176.000 0.048 0.000 0.995 186 Q CA 1.875 57.711 55.803 0.055 0.000 0.877 186 Q CB -1.198 27.583 28.738 0.072 0.000 0.920 186 Q HN 0.320 nan 8.270 nan 0.000 0.416 187 V N 0.294 120.227 119.914 0.032 0.000 2.490 187 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 187 V C 1.093 177.198 176.094 0.018 0.000 1.061 187 V CA 2.299 64.609 62.300 0.017 0.000 1.064 187 V CB -0.351 31.475 31.823 0.005 0.000 0.670 187 V HN 0.420 nan 8.190 nan 0.000 0.461 188 D N -0.255 120.163 120.400 0.029 0.000 2.183 188 D HA -0.074 4.565 4.640 -0.001 0.000 0.203 188 D C 2.084 178.419 176.300 0.058 0.000 0.969 188 D CA 1.157 55.179 54.000 0.037 0.000 0.842 188 D CB -0.168 40.655 40.800 0.038 0.000 0.957 188 D HN 0.420 nan 8.370 nan 0.000 0.484 189 L N 0.338 121.608 121.223 0.079 0.000 2.056 189 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 189 L C 2.630 179.474 176.870 -0.044 0.000 1.078 189 L CA 0.890 55.815 54.840 0.141 0.000 0.749 189 L CB -0.343 41.834 42.059 0.196 0.000 0.901 189 L HN -0.026 nan 8.230 nan 0.000 0.433 190 R N 0.274 120.764 120.500 -0.018 0.000 2.081 190 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 190 R C 2.215 178.506 176.300 -0.016 0.000 1.131 190 R CA 1.422 57.497 56.100 -0.042 0.000 0.960 190 R CB -0.183 30.116 30.300 -0.003 0.000 0.856 190 R HN 0.154 nan 8.270 nan 0.000 0.436 191 V N 0.569 120.490 119.914 0.012 0.000 2.332 191 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 191 V C 2.457 178.624 176.094 0.122 0.000 1.055 191 V CA 2.123 64.467 62.300 0.074 0.000 1.038 191 V CB -0.960 30.891 31.823 0.046 0.000 0.651 191 V HN 0.668 nan 8.190 nan 0.000 0.450 192 G N -1.379 107.442 108.800 0.035 0.000 2.446 192 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 192 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 192 G C 1.933 176.777 174.900 -0.094 0.000 1.168 192 G CA 1.233 46.366 45.100 0.054 0.000 0.771 192 G HN 0.470 nan 8.290 nan 0.000 0.551 193 S N -0.908 114.443 115.700 -0.581 0.000 2.383 193 S HA -0.124 4.345 4.470 -0.001 0.000 0.229 193 S C 1.840 176.450 174.600 0.018 0.000 1.030 193 S CA 1.399 59.279 58.200 -0.533 0.000 1.002 193 S CB -0.407 62.426 63.200 -0.612 0.000 0.829 193 S HN 0.600 nan 8.310 nan 0.000 0.467 194 W N 0.704 121.967 121.300 -0.061 0.000 2.358 194 W HA -0.221 4.438 4.660 -0.002 0.000 0.303 194 W C 1.829 178.409 176.519 0.102 0.000 1.208 194 W CA 1.263 58.624 57.345 0.028 0.000 1.274 194 W CB -0.681 28.801 29.460 0.037 0.000 1.138 194 W HN 0.421 nan 8.180 nan 0.000 0.515 195 F N 1.111 121.136 119.950 0.125 0.000 2.069 195 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 195 F C 2.310 178.136 175.800 0.044 0.000 1.113 195 F CA 2.577 60.619 58.000 0.069 0.000 1.214 195 F CB -0.976 38.077 39.000 0.088 0.000 0.978 195 F HN -0.325 nan 8.300 nan 0.000 0.474 196 V N -0.009 120.028 119.914 0.205 0.000 2.407 196 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 196 V C 2.406 178.576 176.094 0.127 0.000 1.055 196 V CA 2.034 64.448 62.300 0.189 0.000 1.049 196 V CB -0.839 31.088 31.823 0.173 0.000 0.662 196 V HN 0.590 nan 8.190 nan 0.000 0.455 197 S N -0.785 114.938 115.700 0.038 0.000 2.558 197 S HA -0.046 4.423 4.470 -0.001 0.000 0.217 197 S C 1.521 175.977 174.600 -0.240 0.000 0.975 197 S CA 0.846 59.017 58.200 -0.048 0.000 0.912 197 S CB 0.077 63.242 63.200 -0.057 0.000 0.776 197 S HN 0.720 nan 8.310 nan 0.000 0.526 198 T N -3.206 111.116 114.554 -0.387 0.000 2.993 198 T HA 0.238 4.587 4.350 -0.001 0.000 0.260 198 T C 0.355 174.828 174.700 -0.379 0.000 0.939 198 T CA -0.360 61.441 62.100 -0.498 0.000 0.886 198 T CB -0.580 67.718 68.868 -0.949 0.000 1.209 198 T HN 0.474 nan 8.240 nan 0.000 0.518 199 H N 4.337 123.115 119.070 -0.487 0.000 2.975 199 H HA 0.165 4.720 4.556 -0.002 0.000 0.303 199 H C -1.632 173.513 175.328 -0.304 0.000 1.023 199 H CA -1.207 54.546 56.048 -0.492 0.000 1.473 199 H CB 1.687 30.863 29.762 -0.977 0.000 1.498 199 H HN 0.086 nan 8.280 nan 0.000 0.549 200 P HA -0.092 nan 4.420 nan 0.000 0.231 200 P C 0.976 178.182 177.300 -0.156 0.000 1.158 200 P CA 0.912 63.841 63.100 -0.285 0.000 0.763 200 P CB 0.039 31.569 31.700 -0.283 0.000 0.805 201 T N -5.124 109.387 114.554 -0.071 0.000 3.105 201 T HA 0.147 4.496 4.350 -0.001 0.000 0.253 201 T C 0.752 175.434 174.700 -0.030 0.000 1.047 201 T CA -0.331 61.779 62.100 0.017 0.000 0.944 201 T CB -0.610 68.304 68.868 0.078 0.000 1.016 201 T HN -0.042 nan 8.240 nan 0.000 0.544 202 S N 0.897 116.588 115.700 -0.015 0.000 2.533 202 S HA 0.092 4.561 4.470 -0.001 0.000 0.282 202 S C 1.115 175.725 174.600 0.017 0.000 1.304 202 S CA -0.453 57.735 58.200 -0.019 0.000 1.063 202 S CB 0.164 63.393 63.200 0.049 0.000 0.881 202 S HN 0.435 nan 8.310 nan 0.000 0.493 203 H N 4.586 123.660 119.070 0.006 0.000 2.491 203 H HA -0.011 4.544 4.556 -0.002 0.000 0.290 203 H C 1.059 176.247 175.328 -0.233 0.000 1.050 203 H CA 1.130 57.090 56.048 -0.146 0.000 1.309 203 H CB -0.212 29.399 29.762 -0.251 0.000 1.392 203 H HN 0.750 nan 8.280 nan 0.000 0.554 204 F N -0.670 119.398 119.950 0.197 0.000 2.661 204 F HA -0.038 4.486 4.527 -0.006 0.000 0.298 204 F C 2.185 178.022 175.800 0.062 0.000 1.137 204 F CA 0.201 58.293 58.000 0.154 0.000 1.454 204 F CB 0.110 39.254 39.000 0.239 0.000 1.103 204 F HN -0.067 nan 8.300 nan 0.000 0.577 205 V N -1.045 118.964 119.914 0.158 0.000 3.125 205 V HA -0.085 4.034 4.120 -0.001 0.000 0.249 205 V C 2.117 178.231 176.094 0.032 0.000 1.113 205 V CA 1.817 64.150 62.300 0.055 0.000 1.106 205 V CB -0.172 31.644 31.823 -0.011 0.000 0.768 205 V HN 0.455 nan 8.190 nan 0.000 0.468 206 T N -2.861 111.723 114.554 0.049 0.000 3.023 206 T HA 0.431 4.780 4.350 -0.001 0.000 0.253 206 T C 0.697 175.413 174.700 0.027 0.000 1.038 206 T CA 0.577 62.700 62.100 0.038 0.000 0.962 206 T CB 0.643 69.546 68.868 0.058 0.000 1.018 206 T HN 0.442 nan 8.240 nan 0.000 0.521 207 G N 0.795 109.605 108.800 0.016 0.000 2.798 207 G HA2 0.640 4.599 3.960 -0.001 0.000 0.286 207 G HA3 0.640 4.599 3.960 -0.001 0.000 0.286 207 G C -2.016 172.879 174.900 -0.008 0.000 1.389 207 G CA -0.997 44.095 45.100 -0.013 0.000 0.894 207 G HN 0.372 nan 8.290 nan 0.000 0.488 208 L N -0.063 121.150 121.223 -0.017 0.000 2.307 208 L HA 0.889 5.229 4.340 -0.001 0.000 0.284 208 L C -0.378 176.484 176.870 -0.013 0.000 1.023 208 L CA -0.497 54.337 54.840 -0.011 0.000 0.810 208 L CB 1.306 43.356 42.059 -0.014 0.000 1.231 208 L HN 0.540 nan 8.230 nan 0.000 0.423 209 M N 5.191 124.805 119.600 0.025 0.000 2.378 209 M HA 0.816 5.295 4.480 -0.001 0.000 0.289 209 M C -0.991 175.370 176.300 0.102 0.000 1.136 209 M CA -0.504 54.844 55.300 0.080 0.000 0.917 209 M CB 2.224 34.939 32.600 0.192 0.000 1.669 209 M HN 0.684 nan 8.290 nan 0.000 0.461 210 A N 1.988 124.816 122.820 0.013 0.000 2.539 210 A HA 1.046 5.365 4.320 -0.001 0.000 0.296 210 A C -1.684 175.958 177.584 0.095 0.000 1.073 210 A CA -0.614 51.374 52.037 -0.082 0.000 0.700 210 A CB 1.891 20.428 19.000 -0.773 0.000 1.296 210 A HN 1.096 nan 8.150 nan 0.000 0.405 211 A N 0.381 123.414 122.820 0.356 0.000 2.520 211 A HA 0.921 5.240 4.320 -0.001 0.000 0.298 211 A C -0.476 177.431 177.584 0.539 0.000 1.051 211 A CA 0.112 52.424 52.037 0.459 0.000 0.690 211 A CB 1.653 20.748 19.000 0.159 0.000 1.281 211 A HN 1.723 nan 8.150 nan 0.000 0.402 212 T N -0.322 114.527 114.554 0.491 0.000 2.671 212 T HA 0.637 4.986 4.350 -0.001 0.000 0.300 212 T C -1.858 172.983 174.700 0.235 0.000 1.238 212 T CA -0.181 62.088 62.100 0.281 0.000 1.020 212 T CB 1.515 70.494 68.868 0.185 0.000 1.503 212 T HN 1.118 nan 8.240 nan 0.000 0.497 213 V N 1.653 121.660 119.914 0.155 0.000 2.482 213 V HA 0.843 4.962 4.120 -0.001 0.000 0.295 213 V C -0.429 175.738 176.094 0.121 0.000 1.026 213 V CA -0.584 61.831 62.300 0.191 0.000 0.856 213 V CB 0.896 32.803 31.823 0.141 0.000 1.001 213 V HN 1.104 nan 8.190 nan 0.000 0.424 214 A N 3.184 126.128 122.820 0.208 0.000 2.398 214 A HA 0.750 5.069 4.320 -0.001 0.000 0.301 214 A C -0.874 176.871 177.584 0.268 0.000 1.041 214 A CA -0.668 51.419 52.037 0.084 0.000 0.711 214 A CB 1.175 20.011 19.000 -0.273 0.000 1.240 214 A HN 0.663 nan 8.150 nan 0.000 0.420 215 D N 1.252 121.739 120.400 0.145 0.000 2.443 215 D HA 0.118 4.757 4.640 -0.001 0.000 0.239 215 D C -0.575 175.812 176.300 0.146 0.000 1.136 215 D CA 0.882 54.961 54.000 0.131 0.000 0.879 215 D CB 0.965 41.810 40.800 0.076 0.000 1.195 215 D HN 0.444 nan 8.370 nan 0.000 0.443 216 D N 0.990 121.451 120.400 0.103 0.000 2.590 216 D HA 0.442 5.081 4.640 -0.001 0.000 0.280 216 D C -0.879 175.472 176.300 0.084 0.000 1.197 216 D CA -0.140 53.914 54.000 0.089 0.000 0.967 216 D CB 0.544 41.380 40.800 0.059 0.000 0.987 216 D HN 0.325 nan 8.370 nan 0.000 0.508 217 A N 1.715 124.613 122.820 0.131 0.000 2.572 217 A HA 0.570 4.889 4.320 -0.001 0.000 0.295 217 A C -0.465 177.197 177.584 0.130 0.000 1.072 217 A CA -0.856 51.216 52.037 0.058 0.000 0.691 217 A CB 1.753 20.686 19.000 -0.111 0.000 1.291 217 A HN 0.158 nan 8.150 nan 0.000 0.404 218 R N 0.343 120.882 120.500 0.066 0.000 2.298 218 R HA 0.253 4.592 4.340 -0.001 0.000 0.310 218 R C -1.679 174.628 176.300 0.013 0.000 1.068 218 R CA 0.232 56.420 56.100 0.148 0.000 0.957 218 R CB 0.397 30.820 30.300 0.206 0.000 1.003 218 R HN 0.650 nan 8.270 nan 0.000 0.454 219 W N 2.632 123.952 121.300 0.034 0.000 2.318 219 W HA 0.367 5.046 4.660 0.033 0.000 0.315 219 W C -0.020 176.637 176.519 0.230 0.000 1.033 219 W CA -0.460 56.892 57.345 0.011 0.000 1.275 219 W CB 0.770 30.107 29.460 -0.205 0.000 1.250 219 W HN 0.417 nan 8.180 nan 0.000 0.421 220 N N 3.093 122.003 118.700 0.351 0.000 2.342 220 N HA 0.595 5.334 4.740 -0.001 0.000 0.293 220 N C -1.705 173.985 175.510 0.301 0.000 1.026 220 N CA -0.905 52.333 53.050 0.314 0.000 0.857 220 N CB 1.888 40.495 38.487 0.199 0.000 1.256 220 N HN 0.178 nan 8.380 nan 0.000 0.484 221 L N 2.855 124.202 121.223 0.207 0.000 2.356 221 L HA 0.607 4.946 4.340 -0.001 0.000 0.277 221 L C -1.233 175.645 176.870 0.013 0.000 0.996 221 L CA -0.559 54.327 54.840 0.077 0.000 0.822 221 L CB 1.515 43.486 42.059 -0.146 0.000 1.256 221 L HN 0.653 nan 8.230 nan 0.000 0.413 222 M N 5.751 125.358 119.600 0.012 0.000 2.060 222 M HA 0.659 5.138 4.480 -0.001 0.000 0.275 222 M C 0.260 176.535 176.300 -0.041 0.000 0.919 222 M CA 0.646 55.936 55.300 -0.016 0.000 0.970 222 M CB 0.805 33.400 32.600 -0.007 0.000 1.670 222 M HN 0.891 nan 8.290 nan 0.000 0.440 223 G N 4.697 113.467 108.800 -0.050 0.000 2.536 223 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.280 223 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.280 223 G C -0.035 174.825 174.900 -0.067 0.000 1.152 223 G CA 0.538 45.595 45.100 -0.071 0.000 0.970 223 G HN 1.043 nan 8.290 nan 0.000 0.549 224 R N 0.867 121.279 120.500 -0.146 0.000 2.427 224 R HA 0.380 4.719 4.340 -0.001 0.000 0.262 224 R C 0.282 176.545 176.300 -0.062 0.000 0.943 224 R CA 0.188 56.216 56.100 -0.121 0.000 1.081 224 R CB -0.184 29.899 30.300 -0.363 0.000 1.166 224 R HN 0.345 nan 8.270 nan 0.000 0.534 225 N N 1.347 120.019 118.700 -0.047 0.000 2.422 225 N HA 0.170 4.909 4.740 -0.001 0.000 0.266 225 N C -1.455 174.078 175.510 0.038 0.000 1.007 225 N CA -0.555 52.487 53.050 -0.013 0.000 0.941 225 N CB 2.011 40.482 38.487 -0.028 0.000 1.115 225 N HN 0.064 nan 8.380 nan 0.000 0.492 226 L N 2.329 123.589 121.223 0.061 0.000 2.305 226 L HA 0.653 4.992 4.340 -0.001 0.000 0.284 226 L C -0.697 176.186 176.870 0.021 0.000 1.013 226 L CA -0.772 54.137 54.840 0.115 0.000 0.819 226 L CB 1.093 43.267 42.059 0.192 0.000 1.227 226 L HN 0.551 nan 8.230 nan 0.000 0.417 227 A N 6.191 128.994 122.820 -0.029 0.000 2.330 227 A HA 0.838 5.157 4.320 -0.001 0.000 0.327 227 A C -0.845 176.461 177.584 -0.463 0.000 1.155 227 A CA -0.471 51.420 52.037 -0.242 0.000 0.803 227 A CB 0.702 19.559 19.000 -0.239 0.000 1.208 227 A HN 0.682 nan 8.150 nan 0.000 0.477 228 I N 3.468 123.657 120.570 -0.635 0.000 2.411 228 I HA 0.268 4.437 4.170 -0.001 0.000 0.284 228 I C -0.809 174.909 176.117 -0.664 0.000 1.012 228 I CA -0.434 60.389 61.300 -0.796 0.000 1.119 228 I CB 1.286 38.695 38.000 -0.985 0.000 1.261 228 I HN 0.584 nan 8.210 nan 0.000 0.448 229 H N 6.993 125.905 119.070 -0.263 0.000 2.685 229 H HA 0.395 4.950 4.556 -0.001 0.000 0.286 229 H C -0.422 174.809 175.328 -0.161 0.000 1.102 229 H CA -0.576 55.376 56.048 -0.161 0.000 1.254 229 H CB 0.540 30.250 29.762 -0.087 0.000 1.397 229 H HN 0.569 nan 8.280 nan 0.000 0.473 230 R N 1.548 122.010 120.500 -0.064 0.000 2.437 230 R HA 0.498 4.837 4.340 -0.001 0.000 0.310 230 R C -0.102 176.183 176.300 -0.025 0.000 0.955 230 R CA -1.146 54.920 56.100 -0.056 0.000 0.851 230 R CB 1.667 31.911 30.300 -0.094 0.000 1.161 230 R HN 0.382 nan 8.270 nan 0.000 0.446 231 R N 1.527 122.019 120.500 -0.013 0.000 3.225 231 R HA -0.280 4.059 4.340 -0.001 0.000 0.245 231 R C 0.972 177.257 176.300 -0.025 0.000 0.928 231 R CA 1.051 57.141 56.100 -0.018 0.000 0.632 231 R CB -1.710 28.580 30.300 -0.017 0.000 1.038 231 R HN 1.255 nan 8.270 nan 0.000 0.461 232 G N -1.988 106.797 108.800 -0.024 0.000 2.435 232 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.245 232 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.245 232 G C 0.557 175.455 174.900 -0.003 0.000 1.073 232 G CA 0.175 45.254 45.100 -0.035 0.000 0.638 232 G HN 0.900 nan 8.290 nan 0.000 0.521 233 G N 0.497 109.295 108.800 -0.003 0.000 2.340 233 G HA2 0.476 4.435 3.960 -0.001 0.000 0.245 233 G HA3 0.476 4.435 3.960 -0.001 0.000 0.245 233 G C -0.011 174.904 174.900 0.025 0.000 1.294 233 G CA 1.047 46.147 45.100 -0.001 0.000 0.896 233 G HN 0.638 nan 8.290 nan 0.000 0.522 234 T N 2.665 117.243 114.554 0.039 0.000 2.758 234 T HA 0.309 4.658 4.350 -0.001 0.000 0.285 234 T C -0.138 174.521 174.700 -0.069 0.000 0.981 234 T CA -0.325 61.797 62.100 0.036 0.000 0.965 234 T CB 1.503 70.472 68.868 0.168 0.000 0.927 234 T HN 0.563 nan 8.240 nan 0.000 0.448 235 E N 2.841 122.945 120.200 -0.161 0.000 2.191 235 E HA 0.323 4.672 4.350 -0.001 0.000 0.278 235 E C -0.675 175.832 176.600 -0.156 0.000 0.972 235 E CA -0.637 55.674 56.400 -0.149 0.000 0.804 235 E CB 0.910 30.501 29.700 -0.181 0.000 1.110 235 E HN 0.424 nan 8.360 nan 0.000 0.394 236 K N 4.054 124.399 120.400 -0.090 0.000 2.292 236 K HA 0.508 4.828 4.320 -0.001 0.000 0.257 236 K C -0.641 175.940 176.600 -0.032 0.000 0.940 236 K CA -0.655 55.594 56.287 -0.063 0.000 0.811 236 K CB 1.561 34.037 32.500 -0.039 0.000 1.120 236 K HN 0.440 nan 8.250 nan 0.000 0.428 237 I N 3.509 124.072 120.570 -0.010 0.000 2.447 237 I HA 0.235 4.404 4.170 -0.001 0.000 0.287 237 I C -0.760 175.375 176.117 0.030 0.000 1.023 237 I CA -0.719 60.594 61.300 0.021 0.000 1.083 237 I CB 1.719 39.751 38.000 0.053 0.000 1.245 237 I HN 0.346 nan 8.210 nan 0.000 0.434 238 L N 7.333 128.572 121.223 0.026 0.000 2.255 238 L HA 0.483 4.823 4.340 -0.001 0.000 0.289 238 L C -0.474 176.429 176.870 0.055 0.000 1.046 238 L CA -0.633 54.218 54.840 0.019 0.000 0.816 238 L CB 0.961 43.023 42.059 0.004 0.000 1.197 238 L HN 0.538 nan 8.230 nan 0.000 0.427 239 L N 4.548 125.816 121.223 0.075 0.000 2.416 239 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 239 L C 1.082 178.090 176.870 0.230 0.000 1.161 239 L CA -0.305 54.619 54.840 0.140 0.000 0.845 239 L CB 0.840 42.995 42.059 0.160 0.000 1.119 239 L HN 0.608 nan 8.230 nan 0.000 0.464 240 E N 0.885 121.210 120.200 0.208 0.000 2.216 240 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 240 E C -0.514 176.237 176.600 0.250 0.000 0.988 240 E CA 0.581 57.107 56.400 0.211 0.000 0.834 240 E CB 0.020 29.783 29.700 0.105 0.000 0.772 240 E HN 0.783 nan 8.360 nan 0.000 0.479 241 D N -2.522 117.973 120.400 0.158 0.000 2.665 241 D HA 0.412 5.052 4.640 -0.001 0.000 0.287 241 D C 0.274 176.455 176.300 -0.198 0.000 1.266 241 D CA -0.264 53.562 54.000 -0.291 0.000 0.830 241 D CB 0.384 41.050 40.800 -0.224 0.000 1.356 241 D HN -0.100 nan 8.370 nan 0.000 0.437 242 A N 0.310 122.882 122.820 -0.413 0.000 1.940 242 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 242 A C 2.155 179.720 177.584 -0.033 0.000 1.176 242 A CA 2.746 54.707 52.037 -0.126 0.000 0.631 242 A CB -1.336 17.566 19.000 -0.164 0.000 0.814 242 A HN 0.825 nan 8.150 nan 0.000 0.446 243 A N 0.009 122.794 122.820 -0.059 0.000 1.865 243 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 243 A C 2.550 180.143 177.584 0.016 0.000 1.191 243 A CA 2.362 54.387 52.037 -0.021 0.000 0.623 243 A CB -1.209 17.772 19.000 -0.030 0.000 0.826 243 A HN 1.200 nan 8.150 nan 0.000 0.444 244 A N -0.735 122.104 122.820 0.030 0.000 1.948 244 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 244 A C 2.225 179.867 177.584 0.096 0.000 1.177 244 A CA 2.076 54.154 52.037 0.067 0.000 0.636 244 A CB -0.908 18.144 19.000 0.088 0.000 0.815 244 A HN 0.461 nan 8.150 nan 0.000 0.449 245 V N -0.793 119.189 119.914 0.114 0.000 2.488 245 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 245 V C 2.519 178.667 176.094 0.091 0.000 1.046 245 V CA 1.665 64.041 62.300 0.126 0.000 1.053 245 V CB -0.451 31.467 31.823 0.157 0.000 0.679 245 V HN 0.372 nan 8.190 nan 0.000 0.458 246 V N 0.118 120.070 119.914 0.064 0.000 2.358 246 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 246 V C 2.284 178.409 176.094 0.053 0.000 1.047 246 V CA 2.033 64.360 62.300 0.044 0.000 1.035 246 V CB -0.634 31.203 31.823 0.023 0.000 0.658 246 V HN 0.531 nan 8.190 nan 0.000 0.452 247 D N -0.031 120.400 120.400 0.052 0.000 2.144 247 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 247 D C 2.286 178.630 176.300 0.073 0.000 0.984 247 D CA 1.840 55.870 54.000 0.050 0.000 0.834 247 D CB -0.302 40.521 40.800 0.040 0.000 0.955 247 D HN 0.390 nan 8.370 nan 0.000 0.465 248 T N 0.846 115.467 114.554 0.112 0.000 2.821 248 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 248 T C 2.207 177.075 174.700 0.281 0.000 1.046 248 T CA 0.386 62.592 62.100 0.176 0.000 1.139 248 T CB -0.165 68.841 68.868 0.230 0.000 0.871 248 T HN 0.109 nan 8.240 nan 0.000 0.454 249 L N 0.562 121.920 121.223 0.225 0.000 2.131 249 L HA 0.004 4.343 4.340 -0.001 0.000 0.210 249 L C 2.803 179.776 176.870 0.172 0.000 1.092 249 L CA 1.226 56.192 54.840 0.211 0.000 0.759 249 L CB -0.592 41.502 42.059 0.058 0.000 0.903 249 L HN 0.351 nan 8.230 nan 0.000 0.435 250 G N -0.751 108.110 108.800 0.101 0.000 2.408 250 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.213 250 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.213 250 G C 1.180 176.097 174.900 0.028 0.000 1.177 250 G CA 0.903 46.035 45.100 0.054 0.000 0.802 250 G HN 0.422 nan 8.290 nan 0.000 0.533 251 D N 0.809 121.217 120.400 0.013 0.000 2.129 251 D HA 0.008 4.647 4.640 -0.001 0.000 0.220 251 D C 2.354 178.588 176.300 -0.110 0.000 0.988 251 D CA 1.434 55.408 54.000 -0.044 0.000 0.904 251 D CB -0.483 40.289 40.800 -0.047 0.000 1.018 251 D HN 0.148 nan 8.370 nan 0.000 0.444 252 R N -0.371 120.025 120.500 -0.173 0.000 2.136 252 R HA -0.105 4.234 4.340 -0.001 0.000 0.242 252 R C 1.909 177.907 176.300 -0.503 0.000 1.131 252 R CA 2.029 57.861 56.100 -0.446 0.000 0.937 252 R CB -1.171 28.822 30.300 -0.512 0.000 0.863 252 R HN 0.531 nan 8.270 nan 0.000 0.435 253 F N -0.942 118.944 119.950 -0.106 0.000 2.789 253 F HA 0.260 4.765 4.527 -0.037 0.000 0.300 253 F C 1.588 177.360 175.800 -0.046 0.000 1.132 253 F CA 0.662 58.628 58.000 -0.056 0.000 1.404 253 F CB 0.193 39.200 39.000 0.013 0.000 1.114 253 F HN 0.359 nan 8.300 nan 0.000 0.584 254 G N 1.606 110.439 108.800 0.054 0.000 2.225 254 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.267 254 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.267 254 G C 0.220 175.145 174.900 0.042 0.000 1.024 254 G CA 0.014 45.121 45.100 0.012 0.000 0.784 254 G HN 0.352 nan 8.290 nan 0.000 0.507 255 I N 0.131 120.748 120.570 0.077 0.000 2.428 255 I HA 0.149 4.318 4.170 -0.001 0.000 0.289 255 I C 0.687 176.819 176.117 0.024 0.000 1.019 255 I CA -0.842 60.489 61.300 0.052 0.000 1.351 255 I CB 1.039 39.073 38.000 0.057 0.000 1.412 255 I HN 0.062 nan 8.210 nan 0.000 0.513 256 N N 5.736 124.441 118.700 0.008 0.000 2.549 256 N HA 0.037 4.776 4.740 -0.001 0.000 0.267 256 N C 0.832 176.340 175.510 -0.003 0.000 1.182 256 N CA -0.234 52.816 53.050 0.000 0.000 1.019 256 N CB 0.663 39.146 38.487 -0.006 0.000 1.380 256 N HN 0.512 nan 8.380 nan 0.000 0.505 257 V N 1.356 121.271 119.914 0.001 0.000 2.626 257 V HA -0.043 4.077 4.120 -0.001 0.000 0.252 257 V C 1.964 178.053 176.094 -0.007 0.000 1.067 257 V CA 1.612 63.911 62.300 -0.003 0.000 1.081 257 V CB -1.156 30.670 31.823 0.005 0.000 0.686 257 V HN 0.469 nan 8.190 nan 0.000 0.468 258 A N 0.866 123.682 122.820 -0.007 0.000 2.121 258 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 258 A C 1.891 179.469 177.584 -0.011 0.000 1.154 258 A CA 1.567 53.599 52.037 -0.009 0.000 0.679 258 A CB -0.857 18.138 19.000 -0.007 0.000 0.795 258 A HN 0.663 nan 8.150 nan 0.000 0.458 259 D N -0.738 119.654 120.400 -0.013 0.000 2.351 259 D HA -0.067 4.572 4.640 -0.001 0.000 0.216 259 D C 1.345 177.633 176.300 -0.021 0.000 0.968 259 D CA 1.079 55.069 54.000 -0.016 0.000 0.899 259 D CB 0.057 40.846 40.800 -0.018 0.000 0.907 259 D HN 0.186 nan 8.370 nan 0.000 0.514 260 V N -0.610 119.291 119.914 -0.021 0.000 2.951 260 V HA 0.234 4.353 4.120 -0.001 0.000 0.255 260 V C 1.642 177.723 176.094 -0.022 0.000 1.088 260 V CA 1.201 63.486 62.300 -0.025 0.000 1.109 260 V CB 0.688 32.495 31.823 -0.027 0.000 0.724 260 V HN 0.381 nan 8.190 nan 0.000 0.471 261 G N 0.231 109.020 108.800 -0.017 0.000 5.102 261 G HA2 0.266 4.226 3.960 -0.001 0.000 0.212 261 G HA3 0.266 4.226 3.960 -0.001 0.000 0.212 261 G C -0.431 174.462 174.900 -0.013 0.000 0.832 261 G CA -0.227 44.864 45.100 -0.015 0.000 0.718 261 G HN 0.282 nan 8.290 nan 0.000 0.506 262 E N 0.577 120.769 120.200 -0.013 0.000 2.145 262 E HA 0.311 4.661 4.350 -0.001 0.000 0.262 262 E C 0.961 177.554 176.600 -0.012 0.000 0.883 262 E CA -0.801 55.592 56.400 -0.012 0.000 0.748 262 E CB 1.248 30.941 29.700 -0.012 0.000 1.140 262 E HN 0.216 nan 8.360 nan 0.000 0.417 263 R N 2.793 123.286 120.500 -0.011 0.000 2.148 263 R HA -0.079 4.260 4.340 -0.001 0.000 0.227 263 R C 1.741 178.033 176.300 -0.014 0.000 1.103 263 R CA 1.493 57.586 56.100 -0.011 0.000 0.983 263 R CB -0.130 30.164 30.300 -0.010 0.000 0.874 263 R HN 0.684 nan 8.270 nan 0.000 0.451 264 G N 0.251 109.042 108.800 -0.015 0.000 2.432 264 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.219 264 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.219 264 G C 1.463 176.352 174.900 -0.018 0.000 1.135 264 G CA 0.293 45.382 45.100 -0.018 0.000 0.767 264 G HN 0.272 nan 8.290 nan 0.000 0.550 265 R N -0.912 119.578 120.500 -0.016 0.000 2.080 265 R HA 0.135 4.474 4.340 -0.001 0.000 0.222 265 R C 2.464 178.756 176.300 -0.014 0.000 1.107 265 R CA 0.643 56.734 56.100 -0.015 0.000 0.980 265 R CB -0.462 29.829 30.300 -0.015 0.000 0.879 265 R HN 0.360 nan 8.270 nan 0.000 0.439 266 L N 1.888 123.103 121.223 -0.013 0.000 2.042 266 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 266 L C 1.775 178.641 176.870 -0.007 0.000 1.076 266 L CA 1.855 56.689 54.840 -0.010 0.000 0.749 266 L CB -0.238 41.815 42.059 -0.010 0.000 0.893 266 L HN 0.135 nan 8.230 nan 0.000 0.432 267 E N -0.705 119.487 120.200 -0.013 0.000 2.072 267 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 267 E C 2.136 178.721 176.600 -0.025 0.000 0.985 267 E CA 1.045 57.432 56.400 -0.021 0.000 0.801 267 E CB -0.259 29.421 29.700 -0.034 0.000 0.750 267 E HN 0.661 nan 8.360 nan 0.000 0.452 268 A N 1.217 124.024 122.820 -0.022 0.000 1.968 268 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 268 A C 2.052 179.635 177.584 -0.001 0.000 1.169 268 A CA 1.224 53.250 52.037 -0.018 0.000 0.638 268 A CB -0.240 18.749 19.000 -0.018 0.000 0.812 268 A HN -0.004 nan 8.150 nan 0.000 0.446 269 R N 0.447 120.948 120.500 0.001 0.000 2.066 269 R HA -0.005 4.334 4.340 -0.001 0.000 0.232 269 R C 1.773 178.091 176.300 0.031 0.000 1.131 269 R CA 1.788 57.894 56.100 0.010 0.000 0.955 269 R CB -0.763 29.537 30.300 0.001 0.000 0.851 269 R HN 0.517 nan 8.270 nan 0.000 0.432 270 I N 0.598 121.190 120.570 0.038 0.000 2.151 270 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 270 I C 1.875 178.079 176.117 0.144 0.000 1.080 270 I CA 1.984 63.334 61.300 0.084 0.000 1.339 270 I CB -0.472 37.576 38.000 0.080 0.000 1.039 270 I HN 0.308 nan 8.210 nan 0.000 0.409 271 D N 0.759 121.201 120.400 0.070 0.000 2.123 271 D HA -0.242 4.397 4.640 -0.001 0.000 0.196 271 D C 2.102 178.475 176.300 0.123 0.000 0.992 271 D CA 1.347 55.381 54.000 0.057 0.000 0.833 271 D CB 0.006 40.765 40.800 -0.068 0.000 0.954 271 D HN 0.048 nan 8.370 nan 0.000 0.455 272 K N -0.499 119.943 120.400 0.070 0.000 2.147 272 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 272 K C 1.684 178.328 176.600 0.073 0.000 1.049 272 K CA 0.697 57.020 56.287 0.060 0.000 0.936 272 K CB -0.154 32.365 32.500 0.031 0.000 0.722 272 K HN 0.016 nan 8.250 nan 0.000 0.446 273 V N -1.013 118.951 119.914 0.083 0.000 3.306 273 V HA -0.094 4.025 4.120 -0.001 0.000 0.264 273 V C 1.378 177.490 176.094 0.030 0.000 1.149 273 V CA 1.138 63.469 62.300 0.052 0.000 1.143 273 V CB 0.478 32.323 31.823 0.036 0.000 0.767 273 V HN 0.620 nan 8.190 nan 0.000 0.476 274 C N -3.161 116.158 119.300 0.033 0.000 3.928 274 C HA 0.417 4.877 4.460 -0.001 0.000 0.479 274 C C -0.352 174.453 174.990 -0.309 0.000 1.113 274 C CA -0.205 58.824 59.018 0.018 0.000 2.355 274 C CB -0.130 27.706 27.740 0.160 0.000 3.070 274 C HN 0.445 nan 8.230 nan 0.000 0.412 275 F N 0.000 119.948 119.950 -0.004 0.000 2.286 275 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 275 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 275 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 275 F HN 0.000 nan 8.300 nan 0.000 0.574