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 3lhi_1_A DATA FIRST_RESID 2 DATA SEQUENCE FVWHEYENAA EAAQSLADAV ADALQGALDE KGGAVLAVSG GRSPIAFFNA DATA SEQUENCE LSQKDLDWKN VGITLADERI VPTNHADSNT GLVREYLLKN KAAAAVWIPX DATA SEQUENCE VEDGKTETEL HPDAVVDYAL KHYKQPDVLI LGXGNDGHTA SIFPKAPQFQ DATA SEQUENCE TAIDGSAGVA LVHTTPVTAP HERISXTLDA IAHTGHVFLA IQGEEKKAVF DATA SEQUENCE DQAAQGENRE YPISLVLNHQ GVNCHVFYAE 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.817 175.800 0.029 0.000 0.967 2 F CA 0.000 58.014 58.000 0.022 0.000 1.383 2 F CB 0.000 39.096 39.000 0.160 0.000 1.145 3 V N 2.313 122.378 119.914 0.252 0.000 2.417 3 V HA 0.269 4.389 4.120 0.000 0.000 0.291 3 V C -1.076 175.198 176.094 0.300 0.000 1.024 3 V CA -0.532 61.860 62.300 0.153 0.000 0.861 3 V CB 1.852 33.741 31.823 0.111 0.000 0.985 3 V HN 0.861 nan 8.190 nan 0.000 0.436 4 W N 5.843 127.125 121.300 -0.030 0.000 2.349 4 W HA 0.478 5.139 4.660 0.000 0.000 0.309 4 W C -0.969 175.345 176.519 -0.342 0.000 1.083 4 W CA -0.390 56.928 57.345 -0.045 0.000 1.224 4 W CB 0.902 30.402 29.460 0.067 0.000 1.256 4 W HN 0.634 nan 8.180 nan 0.000 0.461 5 H N 4.329 123.030 119.070 -0.614 0.000 2.587 5 H HA 0.191 4.747 4.556 0.000 0.000 0.325 5 H C -0.886 174.004 175.328 -0.730 0.000 1.012 5 H CA -0.468 55.202 56.048 -0.630 0.000 1.213 5 H CB 2.308 31.567 29.762 -0.837 0.000 1.431 5 H HN 0.440 nan 8.280 nan 0.000 0.492 6 E N 3.283 123.207 120.200 -0.461 0.000 2.212 6 E HA 0.387 4.738 4.350 0.000 0.000 0.268 6 E C -1.544 174.777 176.600 -0.466 0.000 0.902 6 E CA -0.672 55.581 56.400 -0.245 0.000 0.779 6 E CB 1.390 31.168 29.700 0.130 0.000 1.172 6 E HN 0.439 nan 8.360 nan 0.000 0.409 7 Y N 1.260 121.536 120.300 -0.040 0.000 2.457 7 Y HA 0.317 4.867 4.550 0.000 0.000 0.343 7 Y C 1.095 176.962 175.900 -0.054 0.000 0.994 7 Y CA -0.129 57.947 58.100 -0.039 0.000 1.031 7 Y CB 1.998 40.425 38.460 -0.055 0.000 1.246 7 Y HN 0.747 nan 8.280 nan 0.000 0.449 8 E N 1.610 121.872 120.200 0.104 0.000 2.208 8 E HA -0.098 4.253 4.350 0.000 0.000 0.193 8 E C 0.252 176.875 176.600 0.038 0.000 0.988 8 E CA 1.024 57.457 56.400 0.055 0.000 0.828 8 E CB 0.061 29.789 29.700 0.047 0.000 0.763 8 E HN 0.529 nan 8.360 nan 0.000 0.478 9 N N -0.942 117.799 118.700 0.069 0.000 2.399 9 N HA 0.451 5.191 4.740 0.000 0.000 0.280 9 N C 0.928 176.430 175.510 -0.013 0.000 1.008 9 N CA 0.437 53.502 53.050 0.024 0.000 0.894 9 N CB 1.688 40.200 38.487 0.041 0.000 1.273 9 N HN 0.116 nan 8.380 nan 0.000 0.486 10 A N 3.891 126.679 122.820 -0.054 0.000 1.917 10 A HA -0.166 4.154 4.320 0.000 0.000 0.219 10 A C 2.075 179.594 177.584 -0.108 0.000 1.182 10 A CA 2.225 54.205 52.037 -0.095 0.000 0.633 10 A CB -0.765 18.180 19.000 -0.091 0.000 0.819 10 A HN 0.792 nan 8.150 nan 0.000 0.448 11 A N -0.502 122.270 122.820 -0.080 0.000 1.902 11 A HA -0.184 4.136 4.320 0.000 0.000 0.217 11 A C 1.941 179.460 177.584 -0.109 0.000 1.181 11 A CA 1.749 53.739 52.037 -0.079 0.000 0.623 11 A CB -0.517 18.454 19.000 -0.048 0.000 0.818 11 A HN 0.653 nan 8.150 nan 0.000 0.443 12 E N -0.386 119.750 120.200 -0.106 0.000 2.072 12 E HA -0.074 4.276 4.350 0.000 0.000 0.191 12 E C 2.347 178.661 176.600 -0.477 0.000 0.985 12 E CA 0.908 57.215 56.400 -0.154 0.000 0.801 12 E CB -0.279 29.434 29.700 0.022 0.000 0.750 12 E HN 0.612 nan 8.360 nan 0.000 0.452 13 A N 1.418 123.899 122.820 -0.565 0.000 1.902 13 A HA -0.155 4.165 4.320 0.000 0.000 0.217 13 A C 2.372 179.708 177.584 -0.413 0.000 1.181 13 A CA 1.786 53.375 52.037 -0.747 0.000 0.623 13 A CB -0.686 18.114 19.000 -0.333 0.000 0.818 13 A HN 0.305 nan 8.150 nan 0.000 0.443 14 A N -1.031 121.634 122.820 -0.259 0.000 1.877 14 A HA -0.181 4.139 4.320 0.000 0.000 0.216 14 A C 2.169 179.686 177.584 -0.112 0.000 1.186 14 A CA 2.109 54.057 52.037 -0.148 0.000 0.620 14 A CB -0.541 18.408 19.000 -0.085 0.000 0.822 14 A HN 0.538 nan 8.150 nan 0.000 0.443 15 Q N -0.039 119.682 119.800 -0.132 0.000 2.084 15 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 15 Q C 2.279 178.212 176.000 -0.110 0.000 0.978 15 Q CA 2.150 57.899 55.803 -0.089 0.000 0.844 15 Q CB -0.523 28.174 28.738 -0.069 0.000 0.898 15 Q HN 0.555 nan 8.270 nan 0.000 0.426 16 S N -0.851 114.740 115.700 -0.182 0.000 2.356 16 S HA -0.126 4.344 4.470 0.000 0.000 0.223 16 S C 1.728 176.206 174.600 -0.204 0.000 1.032 16 S CA 1.210 59.351 58.200 -0.098 0.000 1.005 16 S CB -0.476 62.674 63.200 -0.083 0.000 0.867 16 S HN 0.461 nan 8.310 nan 0.000 0.449 17 L N 1.987 122.909 121.223 -0.501 0.000 2.017 17 L HA 0.083 4.423 4.340 0.000 0.000 0.208 17 L C 2.504 179.062 176.870 -0.521 0.000 1.073 17 L CA 2.196 56.404 54.840 -1.053 0.000 0.745 17 L CB -1.359 39.978 42.059 -1.204 0.000 0.894 17 L HN 0.327 nan 8.230 nan 0.000 0.432 18 A N -0.760 122.016 122.820 -0.073 0.000 1.908 18 A HA -0.245 4.075 4.320 0.000 0.000 0.218 18 A C 1.991 179.549 177.584 -0.042 0.000 1.181 18 A CA 2.000 54.101 52.037 0.106 0.000 0.627 18 A CB -0.881 18.172 19.000 0.088 0.000 0.818 18 A HN 0.552 nan 8.150 nan 0.000 0.445 19 D N 0.004 120.357 120.400 -0.078 0.000 2.097 19 D HA -0.047 4.593 4.640 0.000 0.000 0.195 19 D C 2.251 178.500 176.300 -0.085 0.000 0.989 19 D CA 1.639 55.606 54.000 -0.056 0.000 0.827 19 D CB -0.502 40.286 40.800 -0.020 0.000 0.966 19 D HN 0.431 nan 8.370 nan 0.000 0.456 20 A N 0.520 123.254 122.820 -0.144 0.000 1.898 20 A HA -0.101 4.220 4.320 0.000 0.000 0.216 20 A C 2.514 179.962 177.584 -0.227 0.000 1.181 20 A CA 1.063 53.031 52.037 -0.115 0.000 0.620 20 A CB -0.668 18.323 19.000 -0.016 0.000 0.819 20 A HN 0.140 nan 8.150 nan 0.000 0.442 21 V N -0.126 119.516 119.914 -0.453 0.000 2.358 21 V HA -0.217 3.903 4.120 0.000 0.000 0.246 21 V C 3.046 179.037 176.094 -0.171 0.000 1.047 21 V CA 1.810 63.859 62.300 -0.418 0.000 1.035 21 V CB -1.161 30.454 31.823 -0.347 0.000 0.658 21 V HN 0.603 nan 8.190 nan 0.000 0.452 22 A N -0.093 122.656 122.820 -0.119 0.000 1.902 22 A HA -0.259 4.062 4.320 0.000 0.000 0.217 22 A C 1.983 179.483 177.584 -0.139 0.000 1.181 22 A CA 2.081 54.043 52.037 -0.126 0.000 0.623 22 A CB -0.606 18.344 19.000 -0.083 0.000 0.818 22 A HN 0.531 nan 8.150 nan 0.000 0.443 23 D N -0.038 120.298 120.400 -0.108 0.000 2.144 23 D HA -0.021 4.620 4.640 0.000 0.000 0.200 23 D C 2.219 178.444 176.300 -0.125 0.000 0.978 23 D CA 1.462 55.407 54.000 -0.093 0.000 0.833 23 D CB -0.385 40.383 40.800 -0.053 0.000 0.961 23 D HN 0.426 nan 8.370 nan 0.000 0.470 24 A N 0.531 123.263 122.820 -0.146 0.000 1.898 24 A HA -0.086 4.234 4.320 0.000 0.000 0.216 24 A C 2.371 179.832 177.584 -0.205 0.000 1.181 24 A CA 0.758 52.637 52.037 -0.263 0.000 0.620 24 A CB -0.727 18.148 19.000 -0.208 0.000 0.819 24 A HN 0.192 nan 8.150 nan 0.000 0.442 25 L N -1.007 120.124 121.223 -0.153 0.000 2.042 25 L HA -0.251 4.089 4.340 0.000 0.000 0.210 25 L C 2.858 179.628 176.870 -0.166 0.000 1.076 25 L CA 1.759 56.505 54.840 -0.156 0.000 0.749 25 L CB -0.475 41.451 42.059 -0.223 0.000 0.893 25 L HN 0.455 nan 8.230 nan 0.000 0.432 26 Q N 0.388 120.084 119.800 -0.173 0.000 2.096 26 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 26 Q C 2.108 178.047 176.000 -0.101 0.000 0.982 26 Q CA 1.993 57.709 55.803 -0.145 0.000 0.850 26 Q CB -0.599 28.061 28.738 -0.130 0.000 0.901 26 Q HN 0.417 nan 8.270 nan 0.000 0.422 27 G N -0.250 108.493 108.800 -0.096 0.000 2.418 27 G HA2 -0.206 3.755 3.960 0.000 0.000 0.217 27 G HA3 -0.206 3.755 3.960 0.000 0.000 0.217 27 G C 1.466 176.347 174.900 -0.031 0.000 1.158 27 G CA 0.966 46.032 45.100 -0.057 0.000 0.771 27 G HN 0.526 nan 8.290 nan 0.000 0.545 28 A N 0.582 123.380 122.820 -0.038 0.000 1.902 28 A HA 0.101 4.421 4.320 0.000 0.000 0.217 28 A C 2.441 180.008 177.584 -0.028 0.000 1.181 28 A CA 1.270 53.301 52.037 -0.010 0.000 0.623 28 A CB -0.427 18.573 19.000 0.001 0.000 0.818 28 A HN 0.348 nan 8.150 nan 0.000 0.443 29 L N -0.463 120.724 121.223 -0.060 0.000 2.046 29 L HA -0.208 4.132 4.340 0.000 0.000 0.208 29 L C 2.115 178.958 176.870 -0.045 0.000 1.077 29 L CA 1.483 56.285 54.840 -0.064 0.000 0.747 29 L CB -0.639 41.358 42.059 -0.103 0.000 0.896 29 L HN 0.305 nan 8.230 nan 0.000 0.432 30 D N -0.184 120.190 120.400 -0.042 0.000 2.117 30 D HA -0.175 4.465 4.640 0.000 0.000 0.197 30 D C 2.168 178.460 176.300 -0.014 0.000 0.987 30 D CA 1.120 55.103 54.000 -0.028 0.000 0.829 30 D CB -0.023 40.761 40.800 -0.026 0.000 0.961 30 D HN 0.369 nan 8.370 nan 0.000 0.460 31 E N 0.017 120.213 120.200 -0.006 0.000 2.072 31 E HA -0.100 4.250 4.350 0.000 0.000 0.190 31 E C 1.464 178.065 176.600 0.003 0.000 0.982 31 E CA 0.899 57.302 56.400 0.006 0.000 0.803 31 E CB 0.185 29.897 29.700 0.020 0.000 0.755 31 E HN 0.361 nan 8.360 nan 0.000 0.453 32 K N -2.174 118.224 120.400 -0.002 0.000 2.582 32 K HA 0.247 4.567 4.320 0.000 0.000 0.204 32 K C 0.821 177.415 176.600 -0.009 0.000 1.221 32 K CA 0.512 56.797 56.287 -0.003 0.000 1.048 32 K CB 1.171 33.673 32.500 0.003 0.000 1.011 32 K HN 0.137 nan 8.250 nan 0.000 0.597 33 G N 0.159 108.950 108.800 -0.016 0.000 2.159 33 G HA2 -0.183 3.777 3.960 0.000 0.000 0.256 33 G HA3 -0.183 3.777 3.960 0.000 0.000 0.256 33 G C 0.234 175.120 174.900 -0.022 0.000 0.977 33 G CA -0.029 45.059 45.100 -0.020 0.000 0.652 33 G HN 0.887 nan 8.290 nan 0.000 0.531 34 G N -1.666 107.120 108.800 -0.023 0.000 2.632 34 G HA2 0.937 4.897 3.960 0.000 0.000 0.292 34 G HA3 0.937 4.897 3.960 0.000 0.000 0.292 34 G C -0.841 174.044 174.900 -0.024 0.000 1.465 34 G CA 0.801 45.887 45.100 -0.023 0.000 0.824 34 G HN 1.859 nan 8.290 nan 0.000 0.509 35 A N -0.490 122.316 122.820 -0.023 0.000 2.572 35 A HA 0.850 5.170 4.320 0.000 0.000 0.295 35 A C -1.437 176.144 177.584 -0.004 0.000 1.072 35 A CA -0.608 51.418 52.037 -0.017 0.000 0.691 35 A CB 2.020 20.996 19.000 -0.040 0.000 1.291 35 A HN 1.564 nan 8.150 nan 0.000 0.404 36 V N 1.754 121.667 119.914 -0.000 0.000 2.487 36 V HA 0.557 4.677 4.120 0.000 0.000 0.298 36 V C -0.909 175.202 176.094 0.029 0.000 1.028 36 V CA -0.438 61.858 62.300 -0.008 0.000 0.860 36 V CB 1.320 33.103 31.823 -0.068 0.000 0.991 36 V HN 0.853 nan 8.190 nan 0.000 0.427 37 L N 4.998 126.255 121.223 0.058 0.000 2.313 37 L HA 0.935 5.275 4.340 0.000 0.000 0.283 37 L C 0.081 177.002 176.870 0.085 0.000 1.013 37 L CA -0.158 54.744 54.840 0.102 0.000 0.816 37 L CB 1.401 43.554 42.059 0.156 0.000 1.236 37 L HN 0.742 nan 8.230 nan 0.000 0.419 38 A N 5.374 128.260 122.820 0.111 0.000 2.318 38 A HA 0.765 5.086 4.320 0.000 0.000 0.324 38 A C -0.787 176.906 177.584 0.183 0.000 1.170 38 A CA -0.216 51.889 52.037 0.114 0.000 0.810 38 A CB 1.228 20.293 19.000 0.107 0.000 1.198 38 A HN 1.087 nan 8.150 nan 0.000 0.484 39 V N 0.115 120.152 119.914 0.205 0.000 2.960 39 V HA 0.887 5.007 4.120 0.000 0.000 0.315 39 V C 0.051 176.327 176.094 0.303 0.000 1.087 39 V CA -0.591 61.895 62.300 0.308 0.000 0.982 39 V CB 1.626 33.664 31.823 0.358 0.000 1.039 39 V HN 0.754 nan 8.190 nan 0.000 0.437 40 S N 0.855 116.759 115.700 0.340 0.000 2.690 40 S HA 0.848 5.318 4.470 0.000 0.000 0.291 40 S C 0.423 175.220 174.600 0.329 0.000 1.138 40 S CA 0.089 58.451 58.200 0.270 0.000 1.013 40 S CB 1.556 64.861 63.200 0.175 0.000 1.053 40 S HN 1.382 nan 8.310 nan 0.000 0.539 41 G N -0.345 108.608 108.800 0.255 0.000 2.782 41 G HA2 0.704 4.664 3.960 0.000 0.000 0.201 41 G HA3 0.704 4.664 3.960 0.000 0.000 0.201 41 G C 0.363 175.351 174.900 0.147 0.000 1.374 41 G CA -0.193 45.055 45.100 0.245 0.000 1.039 41 G HN 1.342 nan 8.290 nan 0.000 0.576 42 G N -1.460 107.422 108.800 0.138 0.000 2.782 42 G HA2 -0.159 3.801 3.960 0.000 0.000 0.228 42 G HA3 -0.159 3.801 3.960 0.000 0.000 0.228 42 G C 0.747 175.648 174.900 0.002 0.000 1.372 42 G CA 0.253 45.403 45.100 0.082 0.000 0.862 42 G HN 0.634 nan 8.290 nan 0.000 0.547 43 R N 0.242 120.725 120.500 -0.027 0.000 2.127 43 R HA 0.042 4.382 4.340 0.000 0.000 0.217 43 R C 3.067 179.269 176.300 -0.163 0.000 1.074 43 R CA 1.811 57.848 56.100 -0.104 0.000 0.991 43 R CB -1.089 29.173 30.300 -0.064 0.000 0.895 43 R HN 0.905 nan 8.270 nan 0.000 0.450 44 S N 1.403 117.028 115.700 -0.124 0.000 2.399 44 S HA -0.018 4.452 4.470 0.000 0.000 0.231 44 S C -0.773 173.695 174.600 -0.219 0.000 1.022 44 S CA 0.586 58.701 58.200 -0.142 0.000 0.983 44 S CB -0.961 62.182 63.200 -0.095 0.000 0.803 44 S HN 0.190 nan 8.310 nan 0.000 0.480 45 P HA 0.355 nan 4.420 nan 0.000 0.255 45 P C 1.233 178.081 177.300 -0.754 0.000 1.248 45 P CA -0.008 62.813 63.100 -0.465 0.000 0.807 45 P CB -0.153 31.200 31.700 -0.578 0.000 1.150 46 I N 0.675 120.867 120.570 -0.631 0.000 2.163 46 I HA -0.255 3.915 4.170 0.000 0.000 0.243 46 I C 2.472 178.394 176.117 -0.326 0.000 1.085 46 I CA 1.634 62.587 61.300 -0.579 0.000 1.347 46 I CB -0.772 36.814 38.000 -0.690 0.000 1.044 46 I HN -0.052 nan 8.210 nan 0.000 0.408 47 A N 0.734 123.413 122.820 -0.235 0.000 1.933 47 A HA -0.260 4.060 4.320 0.000 0.000 0.218 47 A C 2.226 179.767 177.584 -0.070 0.000 1.175 47 A CA 1.556 53.516 52.037 -0.127 0.000 0.628 47 A CB -0.956 17.978 19.000 -0.109 0.000 0.814 47 A HN 0.512 nan 8.150 nan 0.000 0.444 48 F N 0.199 120.016 119.950 -0.223 0.000 2.102 48 F HA -0.157 4.371 4.527 0.000 0.000 0.298 48 F C 1.805 177.605 175.800 0.000 0.000 1.105 48 F CA 1.346 59.242 58.000 -0.173 0.000 1.239 48 F CB -0.617 38.228 39.000 -0.257 0.000 0.991 48 F HN 0.187 nan 8.300 nan 0.000 0.474 49 F N 1.179 120.785 119.950 -0.573 0.000 2.095 49 F HA -0.203 4.324 4.527 0.001 0.000 0.298 49 F C 2.535 178.121 175.800 -0.357 0.000 1.104 49 F CA 1.571 59.219 58.000 -0.586 0.000 1.232 49 F CB -1.925 36.904 39.000 -0.284 0.000 0.987 49 F HN 0.176 nan 8.300 nan 0.000 0.475 50 N N 0.328 119.020 118.700 -0.013 0.000 2.069 50 N HA -0.158 4.582 4.740 0.000 0.000 0.191 50 N C 1.836 177.308 175.510 -0.063 0.000 1.031 50 N CA 1.673 54.708 53.050 -0.025 0.000 0.852 50 N CB -0.367 38.120 38.487 0.000 0.000 1.018 50 N HN 0.149 nan 8.380 nan 0.000 0.423 51 A N 0.274 123.053 122.820 -0.069 0.000 1.877 51 A HA -0.091 4.229 4.320 0.000 0.000 0.216 51 A C 2.172 179.726 177.584 -0.050 0.000 1.186 51 A CA 1.397 53.405 52.037 -0.048 0.000 0.620 51 A CB -1.006 17.978 19.000 -0.028 0.000 0.822 51 A HN 0.417 nan 8.150 nan 0.000 0.443 52 L N 0.933 122.083 121.223 -0.122 0.000 2.083 52 L HA -0.136 4.204 4.340 0.000 0.000 0.209 52 L C 2.685 179.560 176.870 0.009 0.000 1.083 52 L CA 2.674 57.478 54.840 -0.059 0.000 0.752 52 L CB -0.638 41.274 42.059 -0.245 0.000 0.899 52 L HN 0.514 nan 8.230 nan 0.000 0.433 53 S N -1.487 114.126 115.700 -0.145 0.000 2.442 53 S HA -0.243 4.228 4.470 0.000 0.000 0.236 53 S C 1.763 176.294 174.600 -0.115 0.000 1.007 53 S CA 1.276 59.326 58.200 -0.249 0.000 0.965 53 S CB -0.597 62.453 63.200 -0.250 0.000 0.773 53 S HN 0.728 nan 8.310 nan 0.000 0.504 54 Q N 0.412 120.202 119.800 -0.016 0.000 2.424 54 Q HA 0.194 4.534 4.340 0.000 0.000 0.204 54 Q C -0.051 176.011 176.000 0.103 0.000 0.933 54 Q CA 0.244 56.063 55.803 0.026 0.000 0.929 54 Q CB 0.151 28.892 28.738 0.005 0.000 1.037 54 Q HN 0.355 nan 8.270 nan 0.000 0.511 55 K N 1.765 122.279 120.400 0.189 0.000 2.401 55 K HA -0.005 4.315 4.320 0.000 0.000 0.278 55 K C -0.367 176.388 176.600 0.258 0.000 1.018 55 K CA 0.141 56.543 56.287 0.192 0.000 0.981 55 K CB 0.596 33.204 32.500 0.180 0.000 0.933 55 K HN -0.055 nan 8.250 nan 0.000 0.477 56 D N 3.830 124.292 120.400 0.102 0.000 2.845 56 D HA 0.127 4.767 4.640 0.000 0.000 0.235 56 D C -0.205 176.070 176.300 -0.042 0.000 1.158 56 D CA -0.025 54.018 54.000 0.072 0.000 0.990 56 D CB -0.457 40.366 40.800 0.039 0.000 1.094 56 D HN 0.280 nan 8.370 nan 0.000 0.486 57 L N 0.026 121.134 121.223 -0.192 0.000 2.431 57 L HA 0.281 4.621 4.340 0.000 0.000 0.260 57 L C 0.842 177.484 176.870 -0.379 0.000 1.098 57 L CA -0.828 53.723 54.840 -0.481 0.000 0.800 57 L CB 0.780 42.155 42.059 -1.140 0.000 1.210 57 L HN -0.053 nan 8.230 nan 0.000 0.465 58 D N 0.013 120.227 120.400 -0.310 0.000 2.688 58 D HA 0.011 4.651 4.640 0.000 0.000 0.228 58 D C 0.723 176.968 176.300 -0.090 0.000 1.116 58 D CA 0.123 54.041 54.000 -0.137 0.000 1.023 58 D CB -0.049 40.690 40.800 -0.102 0.000 1.100 58 D HN 0.287 nan 8.370 nan 0.000 0.487 59 W N 1.692 122.979 121.300 -0.022 0.000 2.392 59 W HA -0.146 4.514 4.660 -0.000 0.000 0.279 59 W C 2.363 178.874 176.519 -0.014 0.000 1.225 59 W CA 0.580 57.912 57.345 -0.022 0.000 1.233 59 W CB 0.023 29.465 29.460 -0.029 0.000 1.122 59 W HN 0.356 nan 8.180 nan 0.000 0.561 60 K N -0.229 120.291 120.400 0.200 0.000 2.280 60 K HA -0.133 4.187 4.320 0.000 0.000 0.202 60 K C 0.938 177.588 176.600 0.083 0.000 1.047 60 K CA 1.417 57.776 56.287 0.119 0.000 0.942 60 K CB -0.429 32.117 32.500 0.076 0.000 0.739 60 K HN 0.089 nan 8.250 nan 0.000 0.457 61 N N 1.087 119.823 118.700 0.059 0.000 2.251 61 N HA 0.096 4.836 4.740 0.000 0.000 0.217 61 N C -1.078 174.447 175.510 0.025 0.000 1.124 61 N CA 0.036 53.102 53.050 0.025 0.000 0.843 61 N CB 1.048 39.531 38.487 -0.006 0.000 1.024 61 N HN -0.033 nan 8.380 nan 0.000 0.501 62 V N 0.153 120.116 119.914 0.082 0.000 2.448 62 V HA 0.585 4.705 4.120 0.000 0.000 0.295 62 V C 0.644 176.817 176.094 0.133 0.000 1.025 62 V CA -1.101 61.260 62.300 0.102 0.000 0.859 62 V CB 1.595 33.519 31.823 0.168 0.000 0.988 62 V HN 0.089 nan 8.190 nan 0.000 0.431 63 G N 4.703 113.546 108.800 0.072 0.000 2.356 63 G HA2 0.702 4.662 3.960 0.000 0.000 0.298 63 G HA3 0.702 4.662 3.960 0.000 0.000 0.298 63 G C -0.751 174.182 174.900 0.054 0.000 1.145 63 G CA -0.399 44.726 45.100 0.042 0.000 0.850 63 G HN 0.605 nan 8.290 nan 0.000 0.487 64 I N 0.937 121.543 120.570 0.060 0.000 2.509 64 I HA 0.545 4.715 4.170 0.000 0.000 0.293 64 I C 0.285 176.324 176.117 -0.129 0.000 1.020 64 I CA -0.505 60.839 61.300 0.073 0.000 1.088 64 I CB 2.586 40.695 38.000 0.182 0.000 1.267 64 I HN 0.547 nan 8.210 nan 0.000 0.430 65 T N 5.442 119.902 114.554 -0.156 0.000 2.647 65 T HA 0.657 5.007 4.350 0.000 0.000 0.295 65 T C -1.425 173.236 174.700 -0.065 0.000 1.126 65 T CA -0.488 61.380 62.100 -0.387 0.000 1.040 65 T CB 1.285 69.945 68.868 -0.347 0.000 1.472 65 T HN 0.330 nan 8.240 nan 0.000 0.500 66 L N 1.451 122.653 121.223 -0.035 0.000 2.331 66 L HA 0.678 5.018 4.340 0.000 0.000 0.275 66 L C 1.419 178.366 176.870 0.128 0.000 1.022 66 L CA -0.912 54.001 54.840 0.121 0.000 0.812 66 L CB 1.622 43.788 42.059 0.179 0.000 1.257 66 L HN 0.863 nan 8.230 nan 0.000 0.435 67 A N 1.203 124.119 122.820 0.161 0.000 2.014 67 A HA -0.005 4.315 4.320 0.000 0.000 0.218 67 A C 0.321 177.996 177.584 0.151 0.000 1.163 67 A CA 1.216 53.346 52.037 0.155 0.000 0.652 67 A CB -0.351 18.741 19.000 0.153 0.000 0.808 67 A HN 0.867 nan 8.150 nan 0.000 0.449 68 D N -2.382 118.117 120.400 0.166 0.000 2.683 68 D HA 0.471 5.111 4.640 0.000 0.000 0.246 68 D C -1.287 175.123 176.300 0.183 0.000 1.238 68 D CA -0.461 53.643 54.000 0.172 0.000 0.759 68 D CB 1.034 41.948 40.800 0.190 0.000 1.349 68 D HN -0.044 nan 8.370 nan 0.000 0.426 69 E N -0.020 120.284 120.200 0.174 0.000 2.366 69 E HA 0.521 4.871 4.350 0.000 0.000 0.278 69 E C -1.529 175.153 176.600 0.136 0.000 0.923 69 E CA -0.579 55.915 56.400 0.157 0.000 0.761 69 E CB 1.668 31.456 29.700 0.146 0.000 1.231 69 E HN 0.297 nan 8.360 nan 0.000 0.443 70 R N 2.678 123.237 120.500 0.099 0.000 2.340 70 R HA 0.410 4.750 4.340 0.000 0.000 0.300 70 R C -0.134 176.136 176.300 -0.049 0.000 1.069 70 R CA -0.048 56.072 56.100 0.033 0.000 0.984 70 R CB 0.306 30.578 30.300 -0.046 0.000 1.003 70 R HN 0.518 nan 8.270 nan 0.000 0.459 71 I N 4.640 125.183 120.570 -0.045 0.000 2.270 71 I HA 0.103 4.273 4.170 0.000 0.000 0.300 71 I C -0.202 175.803 176.117 -0.186 0.000 1.186 71 I CA -0.243 61.007 61.300 -0.083 0.000 1.431 71 I CB -0.476 37.490 38.000 -0.056 0.000 1.485 71 I HN 0.297 nan 8.210 nan 0.000 0.650 72 V N 3.284 123.050 119.914 -0.247 0.000 3.114 72 V HA 0.672 4.792 4.120 0.000 0.000 0.308 72 V C -2.889 173.094 176.094 -0.185 0.000 1.168 72 V CA -2.614 59.475 62.300 -0.352 0.000 1.015 72 V CB 1.764 33.099 31.823 -0.814 0.000 1.050 72 V HN 0.143 nan 8.190 nan 0.000 0.433 73 P HA 0.174 nan 4.420 nan 0.000 0.268 73 P C 1.116 178.410 177.300 -0.009 0.000 1.208 73 P CA 0.645 63.718 63.100 -0.044 0.000 0.777 73 P CB 0.469 32.167 31.700 -0.004 0.000 0.875 74 T N -2.344 112.201 114.554 -0.014 0.000 3.072 74 T HA -0.108 4.242 4.350 0.000 0.000 0.266 74 T C 0.970 175.664 174.700 -0.010 0.000 1.127 74 T CA 0.836 62.932 62.100 -0.006 0.000 1.107 74 T CB -0.869 67.993 68.868 -0.009 0.000 0.910 74 T HN 0.437 nan 8.240 nan 0.000 0.513 75 N N 0.388 119.087 118.700 -0.001 0.000 2.270 75 N HA -0.031 4.709 4.740 0.000 0.000 0.198 75 N C 0.240 175.762 175.510 0.019 0.000 1.117 75 N CA -0.349 52.695 53.050 -0.010 0.000 0.845 75 N CB -0.713 37.757 38.487 -0.028 0.000 0.980 75 N HN 0.525 nan 8.380 nan 0.000 0.486 76 H N 0.612 119.650 119.070 -0.052 0.000 2.629 76 H HA 0.327 4.883 4.556 0.001 0.000 0.357 76 H C 0.859 176.168 175.328 -0.031 0.000 1.121 76 H CA 0.493 56.512 56.048 -0.048 0.000 1.406 76 H CB 1.785 31.498 29.762 -0.081 0.000 1.456 76 H HN 0.141 nan 8.280 nan 0.000 0.579 77 A N 3.633 126.354 122.820 -0.166 0.000 2.024 77 A HA -0.165 4.155 4.320 0.000 0.000 0.220 77 A C 1.366 179.055 177.584 0.175 0.000 1.164 77 A CA 1.716 53.751 52.037 -0.003 0.000 0.643 77 A CB -0.032 18.918 19.000 -0.083 0.000 0.806 77 A HN 0.732 nan 8.150 nan 0.000 0.451 78 D N -0.488 120.164 120.400 0.420 0.000 2.342 78 D HA 0.121 4.761 4.640 0.000 0.000 0.221 78 D C 0.258 176.628 176.300 0.116 0.000 1.101 78 D CA 0.223 54.376 54.000 0.256 0.000 0.837 78 D CB 0.099 41.055 40.800 0.260 0.000 0.938 78 D HN 0.251 nan 8.370 nan 0.000 0.508 79 S N 0.831 116.599 115.700 0.113 0.000 2.505 79 S HA 0.063 4.533 4.470 0.000 0.000 0.276 79 S C 1.309 175.969 174.600 0.100 0.000 1.274 79 S CA -0.531 57.706 58.200 0.062 0.000 1.053 79 S CB 0.541 63.770 63.200 0.050 0.000 0.919 79 S HN -0.023 nan 8.310 nan 0.000 0.490 80 N N 3.645 122.421 118.700 0.126 0.000 2.331 80 N HA -0.065 4.675 4.740 0.000 0.000 0.180 80 N C 1.618 177.215 175.510 0.146 0.000 1.019 80 N CA 1.183 54.335 53.050 0.169 0.000 0.881 80 N CB -0.636 37.977 38.487 0.210 0.000 0.972 80 N HN 0.628 nan 8.380 nan 0.000 0.435 81 T N 0.018 114.652 114.554 0.133 0.000 2.684 81 T HA -0.105 4.245 4.350 0.000 0.000 0.267 81 T C 1.920 176.533 174.700 -0.145 0.000 1.036 81 T CA 1.561 63.676 62.100 0.025 0.000 1.148 81 T CB -0.690 68.243 68.868 0.108 0.000 0.863 81 T HN 0.390 nan 8.240 nan 0.000 0.436 82 G N 1.043 109.806 108.800 -0.061 0.000 2.422 82 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 82 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 82 G C 1.537 176.399 174.900 -0.064 0.000 1.146 82 G CA 0.595 45.644 45.100 -0.086 0.000 0.769 82 G HN 0.483 nan 8.290 nan 0.000 0.547 83 L N 0.424 121.673 121.223 0.042 0.000 2.056 83 L HA -0.025 4.315 4.340 0.000 0.000 0.207 83 L C 2.847 179.815 176.870 0.162 0.000 1.078 83 L CA 0.911 55.857 54.840 0.178 0.000 0.749 83 L CB -0.140 42.079 42.059 0.266 0.000 0.901 83 L HN 0.109 nan 8.230 nan 0.000 0.433 84 V N 0.105 120.027 119.914 0.014 0.000 2.427 84 V HA -0.241 3.879 4.120 0.000 0.000 0.248 84 V C 2.631 178.552 176.094 -0.290 0.000 1.051 84 V CA 1.814 64.007 62.300 -0.179 0.000 1.048 84 V CB -0.677 31.012 31.823 -0.223 0.000 0.666 84 V HN 0.448 nan 8.190 nan 0.000 0.456 85 R N -0.155 120.139 120.500 -0.344 0.000 2.096 85 R HA -0.200 4.141 4.340 0.000 0.000 0.235 85 R C 2.385 178.518 176.300 -0.278 0.000 1.127 85 R CA 1.788 57.673 56.100 -0.358 0.000 0.968 85 R CB -0.230 29.845 30.300 -0.375 0.000 0.861 85 R HN 0.655 nan 8.270 nan 0.000 0.440 86 E N -0.453 119.586 120.200 -0.268 0.000 2.072 86 E HA -0.175 4.175 4.350 0.000 0.000 0.190 86 E C 0.892 177.255 176.600 -0.394 0.000 0.982 86 E CA 1.202 57.353 56.400 -0.415 0.000 0.803 86 E CB 0.153 29.467 29.700 -0.644 0.000 0.755 86 E HN 0.369 nan 8.360 nan 0.000 0.453 87 Y N -1.346 118.914 120.300 -0.068 0.000 2.483 87 Y HA 0.158 4.708 4.550 0.000 0.000 0.258 87 Y C 1.467 177.317 175.900 -0.083 0.000 1.083 87 Y CA -0.077 58.015 58.100 -0.014 0.000 1.283 87 Y CB 0.503 39.045 38.460 0.136 0.000 1.178 87 Y HN 0.115 nan 8.280 nan 0.000 0.515 88 L N -0.827 120.329 121.223 -0.112 0.000 2.526 88 L HA 0.342 4.682 4.340 0.000 0.000 0.210 88 L C 0.407 177.057 176.870 -0.366 0.000 1.048 88 L CA 1.051 55.691 54.840 -0.333 0.000 0.852 88 L CB -0.018 41.614 42.059 -0.713 0.000 1.128 88 L HN -0.034 nan 8.230 nan 0.000 0.482 89 L N 2.992 124.011 121.223 -0.340 0.000 2.437 89 L HA 0.232 4.572 4.340 0.000 0.000 0.243 89 L C -0.234 176.470 176.870 -0.276 0.000 1.346 89 L CA -0.039 54.601 54.840 -0.333 0.000 1.233 89 L CB -0.966 40.900 42.059 -0.321 0.000 1.436 89 L HN 0.296 nan 8.230 nan 0.000 0.416 90 K N -0.373 119.858 120.400 -0.282 0.000 2.571 90 K HA 0.502 4.822 4.320 0.000 0.000 0.289 90 K C -0.440 176.025 176.600 -0.225 0.000 1.028 90 K CA -1.001 55.158 56.287 -0.213 0.000 0.895 90 K CB 1.351 33.750 32.500 -0.169 0.000 1.534 90 K HN 0.010 nan 8.250 nan 0.000 0.421 91 N N 0.223 118.828 118.700 -0.158 0.000 1.202 91 N HA -0.202 4.539 4.740 0.000 0.000 0.108 91 N C 0.421 175.835 175.510 -0.161 0.000 0.816 91 N CA 1.289 54.260 53.050 -0.132 0.000 0.848 91 N CB -0.886 37.533 38.487 -0.114 0.000 0.972 91 N HN 0.776 nan 8.380 nan 0.000 0.645 92 K N 0.832 121.148 120.400 -0.139 0.000 2.148 92 K HA 0.089 4.409 4.320 0.000 0.000 0.204 92 K C 1.796 178.150 176.600 -0.411 0.000 1.050 92 K CA 1.512 57.744 56.287 -0.092 0.000 0.942 92 K CB -0.488 32.094 32.500 0.137 0.000 0.724 92 K HN 0.604 nan 8.250 nan 0.000 0.446 93 A N 1.209 123.512 122.820 -0.861 0.000 2.209 93 A HA 0.102 4.422 4.320 0.000 0.000 0.212 93 A C 2.218 179.410 177.584 -0.653 0.000 1.158 93 A CA 1.176 52.361 52.037 -1.420 0.000 0.742 93 A CB -0.364 17.661 19.000 -1.624 0.000 0.790 93 A HN 0.247 nan 8.150 nan 0.000 0.472 94 A N -0.108 122.481 122.820 -0.386 0.000 2.076 94 A HA 0.146 4.466 4.320 0.000 0.000 0.220 94 A C 2.204 179.699 177.584 -0.148 0.000 1.160 94 A CA 1.640 53.534 52.037 -0.237 0.000 0.653 94 A CB -0.582 18.315 19.000 -0.172 0.000 0.801 94 A HN 1.013 nan 8.150 nan 0.000 0.455 95 A N -0.601 122.152 122.820 -0.112 0.000 2.206 95 A HA 0.544 4.864 4.320 0.000 0.000 0.211 95 A C 1.393 179.009 177.584 0.053 0.000 1.158 95 A CA 0.718 52.755 52.037 -0.001 0.000 0.761 95 A CB -0.819 18.220 19.000 0.064 0.000 0.801 95 A HN 0.983 nan 8.150 nan 0.000 0.473 96 A N -0.331 122.504 122.820 0.025 0.000 2.492 96 A HA 0.431 4.751 4.320 0.000 0.000 0.236 96 A C 0.218 177.866 177.584 0.106 0.000 1.078 96 A CA 0.009 52.117 52.037 0.119 0.000 0.773 96 A CB 0.042 19.093 19.000 0.084 0.000 1.023 96 A HN 0.456 nan 8.150 nan 0.000 0.504 97 V N 2.839 122.830 119.914 0.128 0.000 2.406 97 V HA 0.101 4.221 4.120 0.000 0.000 0.272 97 V C 0.183 176.377 176.094 0.167 0.000 1.043 97 V CA -0.432 61.940 62.300 0.120 0.000 0.915 97 V CB 0.830 32.699 31.823 0.077 0.000 0.988 97 V HN 0.852 nan 8.190 nan 0.000 0.466 98 W N 6.955 128.245 121.300 -0.016 0.000 2.311 98 W HA 0.488 5.148 4.660 0.001 0.000 0.310 98 W C -0.959 175.554 176.519 -0.010 0.000 1.274 98 W CA -0.726 56.604 57.345 -0.025 0.000 1.215 98 W CB 0.881 30.318 29.460 -0.039 0.000 1.227 98 W HN 0.457 nan 8.180 nan 0.000 0.523 99 I N 10.106 130.228 120.570 -0.748 0.000 2.330 99 I HA 0.179 4.349 4.170 0.000 0.000 0.286 99 I C -1.537 173.964 176.117 -1.027 0.000 1.025 99 I CA -2.124 58.796 61.300 -0.633 0.000 1.197 99 I CB 1.283 39.052 38.000 -0.385 0.000 1.358 99 I HN 0.148 nan 8.210 nan 0.000 0.467 103 E N 2.707 122.695 120.200 -0.353 0.000 2.344 103 E HA 0.185 4.536 4.350 0.000 0.000 0.270 103 E C -0.545 175.970 176.600 -0.142 0.000 1.021 103 E CA -0.513 55.657 56.400 -0.383 0.000 0.887 103 E CB 0.687 29.918 29.700 -0.782 0.000 0.997 103 E HN 0.639 nan 8.360 nan 0.000 0.429 104 D N 2.720 123.097 120.400 -0.038 0.000 2.423 104 D HA 0.129 4.769 4.640 0.000 0.000 0.238 104 D C 1.001 177.273 176.300 -0.046 0.000 1.142 104 D CA 1.378 55.363 54.000 -0.025 0.000 0.884 104 D CB 1.161 41.963 40.800 0.004 0.000 1.199 104 D HN 0.798 nan 8.370 nan 0.000 0.438 105 G N 1.154 109.929 108.800 -0.043 0.000 2.199 105 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 105 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 105 G C 0.213 175.083 174.900 -0.051 0.000 0.982 105 G CA -0.015 45.062 45.100 -0.040 0.000 0.632 105 G HN 0.401 nan 8.290 nan 0.000 0.529 106 K N 1.281 121.638 120.400 -0.073 0.000 2.201 106 K HA 0.547 4.867 4.320 0.000 0.000 0.278 106 K C 0.466 177.021 176.600 -0.075 0.000 1.027 106 K CA -0.128 56.108 56.287 -0.085 0.000 0.909 106 K CB 1.538 33.961 32.500 -0.128 0.000 1.062 106 K HN 0.196 nan 8.250 nan 0.000 0.465 107 T N 1.068 115.583 114.554 -0.066 0.000 2.788 107 T HA 0.058 4.409 4.350 0.000 0.000 0.280 107 T C 1.219 175.870 174.700 -0.081 0.000 0.984 107 T CA -0.194 61.873 62.100 -0.055 0.000 0.972 107 T CB 0.664 69.509 68.868 -0.038 0.000 1.039 107 T HN 0.493 nan 8.240 nan 0.000 0.530 108 E N 0.203 120.367 120.200 -0.061 0.000 2.085 108 E HA -0.104 4.246 4.350 0.000 0.000 0.194 108 E C 2.219 178.744 176.600 -0.126 0.000 0.994 108 E CA 2.118 58.469 56.400 -0.083 0.000 0.801 108 E CB -0.391 29.288 29.700 -0.035 0.000 0.743 108 E HN 0.839 nan 8.360 nan 0.000 0.453 109 T N -1.817 112.682 114.554 -0.093 0.000 3.113 109 T HA -0.010 4.340 4.350 0.000 0.000 0.263 109 T C 1.206 175.796 174.700 -0.183 0.000 1.143 109 T CA 0.663 62.704 62.100 -0.099 0.000 1.090 109 T CB -0.056 68.801 68.868 -0.019 0.000 0.922 109 T HN 0.129 nan 8.240 nan 0.000 0.521 110 E N 0.326 120.405 120.200 -0.201 0.000 2.474 110 E HA 0.286 4.636 4.350 0.000 0.000 0.195 110 E C -0.137 176.238 176.600 -0.374 0.000 1.039 110 E CA -0.089 56.187 56.400 -0.207 0.000 0.881 110 E CB 0.254 29.896 29.700 -0.097 0.000 0.970 110 E HN 0.504 nan 8.360 nan 0.000 0.486 111 L N 2.595 123.527 121.223 -0.486 0.000 2.295 111 L HA 0.290 4.630 4.340 0.000 0.000 0.281 111 L C -0.561 175.998 176.870 -0.518 0.000 1.018 111 L CA -0.532 54.083 54.840 -0.375 0.000 0.841 111 L CB 0.622 42.542 42.059 -0.231 0.000 1.218 111 L HN 0.092 nan 8.230 nan 0.000 0.424 112 H N 3.453 122.484 119.070 -0.066 0.000 2.481 112 H HA 0.236 4.793 4.556 0.001 0.000 0.333 112 H C -1.870 173.394 175.328 -0.106 0.000 1.066 112 H CA -2.076 53.929 56.048 -0.071 0.000 1.209 112 H CB 1.888 31.623 29.762 -0.046 0.000 1.445 112 H HN 0.273 nan 8.280 nan 0.000 0.488 113 P HA -0.176 nan 4.420 nan 0.000 0.216 113 P C 0.949 178.161 177.300 -0.146 0.000 1.153 113 P CA 1.267 64.198 63.100 -0.281 0.000 0.858 113 P CB 0.517 31.738 31.700 -0.799 0.000 0.789 114 D N -1.009 119.359 120.400 -0.053 0.000 2.117 114 D HA -0.098 4.542 4.640 0.000 0.000 0.198 114 D C 1.995 178.319 176.300 0.040 0.000 0.982 114 D CA 1.545 55.553 54.000 0.012 0.000 0.828 114 D CB -0.798 40.021 40.800 0.031 0.000 0.967 114 D HN 0.068 nan 8.370 nan 0.000 0.464 115 A N 0.503 123.358 122.820 0.057 0.000 1.930 115 A HA -0.088 4.232 4.320 0.000 0.000 0.217 115 A C 2.492 180.131 177.584 0.093 0.000 1.175 115 A CA 0.889 52.975 52.037 0.081 0.000 0.627 115 A CB -0.602 18.459 19.000 0.101 0.000 0.815 115 A HN 0.129 nan 8.150 nan 0.000 0.443 116 V N -0.317 119.628 119.914 0.052 0.000 2.295 116 V HA -0.230 3.890 4.120 0.000 0.000 0.246 116 V C 2.575 178.745 176.094 0.127 0.000 1.049 116 V CA 2.030 64.366 62.300 0.060 0.000 1.024 116 V CB -0.752 31.064 31.823 -0.012 0.000 0.648 116 V HN 0.372 nan 8.190 nan 0.000 0.447 117 V N 0.168 120.131 119.914 0.081 0.000 2.343 117 V HA -0.258 3.862 4.120 0.000 0.000 0.247 117 V C 2.278 178.432 176.094 0.099 0.000 1.051 117 V CA 2.164 64.517 62.300 0.088 0.000 1.036 117 V CB -0.727 31.139 31.823 0.072 0.000 0.654 117 V HN 0.547 nan 8.190 nan 0.000 0.451 118 D N -1.046 119.416 120.400 0.103 0.000 2.117 118 D HA -0.203 4.437 4.640 0.000 0.000 0.197 118 D C 1.901 178.286 176.300 0.142 0.000 0.987 118 D CA 1.587 55.645 54.000 0.098 0.000 0.829 118 D CB -0.316 40.534 40.800 0.084 0.000 0.961 118 D HN 0.611 nan 8.370 nan 0.000 0.460 119 Y N 1.445 121.790 120.300 0.076 0.000 2.145 119 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 119 Y C 2.250 178.270 175.900 0.200 0.000 1.145 119 Y CA 2.014 60.194 58.100 0.133 0.000 1.148 119 Y CB -0.346 38.172 38.460 0.098 0.000 0.981 119 Y HN -0.051 nan 8.280 nan 0.000 0.507 120 A N 0.478 123.434 122.820 0.226 0.000 1.933 120 A HA -0.162 4.158 4.320 0.000 0.000 0.218 120 A C 2.271 179.907 177.584 0.086 0.000 1.175 120 A CA 1.830 53.940 52.037 0.122 0.000 0.628 120 A CB -1.180 17.910 19.000 0.151 0.000 0.814 120 A HN 0.589 nan 8.150 nan 0.000 0.444 121 L N -0.817 120.442 121.223 0.059 0.000 2.131 121 L HA -0.191 4.150 4.340 0.000 0.000 0.210 121 L C 2.469 179.351 176.870 0.021 0.000 1.092 121 L CA 1.546 56.401 54.840 0.025 0.000 0.759 121 L CB -0.341 41.713 42.059 -0.009 0.000 0.903 121 L HN 0.353 nan 8.230 nan 0.000 0.435 122 K N -1.146 119.235 120.400 -0.033 0.000 2.211 122 K HA -0.124 4.197 4.320 0.000 0.000 0.203 122 K C 1.775 178.206 176.600 -0.281 0.000 1.050 122 K CA 0.882 57.076 56.287 -0.155 0.000 0.945 122 K CB -0.051 32.316 32.500 -0.222 0.000 0.732 122 K HN 0.473 nan 8.250 nan 0.000 0.451 123 H N -1.805 117.167 119.070 -0.163 0.000 2.654 123 H HA 0.007 4.564 4.556 0.001 0.000 0.264 123 H C -0.066 175.213 175.328 -0.082 0.000 0.954 123 H CA -0.205 55.743 56.048 -0.166 0.000 1.199 123 H CB 0.178 29.771 29.762 -0.282 0.000 1.446 123 H HN 0.092 nan 8.280 nan 0.000 0.516 124 Y N 3.198 123.478 120.300 -0.033 0.000 2.712 124 Y HA 0.025 4.575 4.550 -0.000 0.000 0.333 124 Y C -0.204 175.670 175.900 -0.043 0.000 1.225 124 Y CA 0.344 58.419 58.100 -0.041 0.000 1.499 124 Y CB 0.324 38.767 38.460 -0.029 0.000 1.288 124 Y HN -0.130 nan 8.280 nan 0.000 0.575 125 K N 4.983 124.963 120.400 -0.701 0.000 2.378 125 K HA 0.174 4.494 4.320 0.000 0.000 0.252 125 K C -1.124 174.908 176.600 -0.947 0.000 0.931 125 K CA -1.335 54.603 56.287 -0.582 0.000 0.794 125 K CB 1.918 34.242 32.500 -0.294 0.000 1.181 125 K HN 0.559 nan 8.250 nan 0.000 0.425 126 Q N 3.321 122.834 119.800 -0.478 0.000 2.247 126 Q HA 0.040 4.380 4.340 0.000 0.000 0.288 126 Q C -2.422 173.480 176.000 -0.164 0.000 1.079 126 Q CA -0.738 54.935 55.803 -0.216 0.000 0.932 126 Q CB 0.355 29.107 28.738 0.022 0.000 1.133 126 Q HN 0.138 nan 8.270 nan 0.000 0.377 127 P HA 0.023 nan 4.420 nan 0.000 0.271 127 P C -0.493 176.834 177.300 0.044 0.000 1.218 127 P CA -0.057 63.029 63.100 -0.023 0.000 0.780 127 P CB 0.776 32.495 31.700 0.033 0.000 0.901 128 D N 0.268 120.707 120.400 0.065 0.000 2.240 128 D HA 0.031 4.671 4.640 0.000 0.000 0.206 128 D C 0.196 176.617 176.300 0.203 0.000 0.963 128 D CA 1.220 55.294 54.000 0.123 0.000 0.863 128 D CB 0.394 41.255 40.800 0.103 0.000 0.973 128 D HN 0.100 nan 8.370 nan 0.000 0.501 129 V N 1.707 121.731 119.914 0.184 0.000 2.638 129 V HA 0.351 4.471 4.120 0.000 0.000 0.306 129 V C -0.879 175.358 176.094 0.238 0.000 1.052 129 V CA -0.938 61.520 62.300 0.263 0.000 0.885 129 V CB 2.654 34.611 31.823 0.224 0.000 0.999 129 V HN -0.061 nan 8.190 nan 0.000 0.424 130 L N 6.165 127.563 121.223 0.291 0.000 2.386 130 L HA 0.729 5.069 4.340 0.000 0.000 0.271 130 L C -1.128 175.924 176.870 0.303 0.000 0.993 130 L CA -0.215 54.772 54.840 0.245 0.000 0.819 130 L CB 1.820 43.992 42.059 0.189 0.000 1.294 130 L HN 0.474 nan 8.230 nan 0.000 0.414 131 I N 6.315 127.033 120.570 0.247 0.000 2.354 131 I HA 0.363 4.533 4.170 0.000 0.000 0.286 131 I C -0.215 176.003 176.117 0.168 0.000 1.007 131 I CA -0.395 61.025 61.300 0.200 0.000 1.167 131 I CB 0.926 39.037 38.000 0.184 0.000 1.320 131 I HN 0.575 nan 8.210 nan 0.000 0.458 132 L N 4.743 126.048 121.223 0.138 0.000 2.375 132 L HA 0.799 5.139 4.340 0.000 0.000 0.268 132 L C 0.871 177.774 176.870 0.054 0.000 1.058 132 L CA -0.395 54.502 54.840 0.096 0.000 0.803 132 L CB 1.806 43.917 42.059 0.088 0.000 1.212 132 L HN 0.691 nan 8.230 nan 0.000 0.451 136 N N 0.352 119.150 118.700 0.163 0.000 2.453 136 N HA -0.064 4.676 4.740 0.000 0.000 0.183 136 N C 1.439 177.059 175.510 0.183 0.000 1.041 136 N CA 1.478 54.617 53.050 0.150 0.000 0.900 136 N CB 0.109 38.678 38.487 0.135 0.000 0.961 136 N HN 0.708 nan 8.380 nan 0.000 0.443 137 D N -0.960 119.584 120.400 0.240 0.000 2.340 137 D HA 0.081 4.721 4.640 0.000 0.000 0.220 137 D C 1.220 177.709 176.300 0.314 0.000 1.039 137 D CA 0.521 54.683 54.000 0.269 0.000 0.866 137 D CB -0.405 40.556 40.800 0.269 0.000 0.913 137 D HN 0.164 nan 8.370 nan 0.000 0.523 138 G N 1.059 110.010 108.800 0.251 0.000 2.162 138 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 138 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 138 G C 0.344 175.335 174.900 0.151 0.000 0.976 138 G CA 0.448 45.681 45.100 0.223 0.000 0.655 138 G HN 0.862 nan 8.290 nan 0.000 0.533 139 H N 0.007 119.095 119.070 0.030 0.000 2.679 139 H HA 0.708 5.264 4.556 0.000 0.000 0.369 139 H C -0.257 175.010 175.328 -0.102 0.000 1.178 139 H CA 0.843 56.829 56.048 -0.103 0.000 1.419 139 H CB 1.518 31.026 29.762 -0.424 0.000 1.458 139 H HN 0.210 nan 8.280 nan 0.000 0.605 140 T N 0.221 114.656 114.554 -0.198 0.000 2.883 140 T HA 0.533 4.883 4.350 0.000 0.000 0.296 140 T C 0.083 174.752 174.700 -0.052 0.000 1.117 140 T CA 0.740 62.720 62.100 -0.200 0.000 1.006 140 T CB 0.945 69.775 68.868 -0.063 0.000 1.191 140 T HN 1.181 nan 8.240 nan 0.000 0.508 141 A N 2.042 124.858 122.820 -0.007 0.000 5.476 141 A HA -0.172 4.148 4.320 0.000 0.000 0.327 141 A C 1.040 178.701 177.584 0.128 0.000 1.778 141 A CA 1.621 53.704 52.037 0.078 0.000 0.721 141 A CB -1.919 17.129 19.000 0.081 0.000 1.388 141 A HN 1.211 nan 8.150 nan 0.000 0.397 142 S N 0.032 115.823 115.700 0.153 0.000 2.484 142 S HA 0.486 4.956 4.470 0.000 0.000 0.242 142 S C -0.050 174.666 174.600 0.193 0.000 1.158 142 S CA -0.032 58.301 58.200 0.221 0.000 1.162 142 S CB -0.394 63.045 63.200 0.399 0.000 0.850 142 S HN 0.455 nan 8.310 nan 0.000 0.477 143 I N 2.436 123.044 120.570 0.064 0.000 2.241 143 I HA 0.267 4.437 4.170 0.000 0.000 0.294 143 I C -0.708 175.490 176.117 0.135 0.000 1.145 143 I CA -0.122 61.232 61.300 0.091 0.000 1.261 143 I CB -0.211 37.791 38.000 0.005 0.000 1.475 143 I HN 0.172 nan 8.210 nan 0.000 0.533 144 F N 7.257 127.330 119.950 0.204 0.000 2.394 144 F HA 0.305 4.832 4.527 -0.000 0.000 0.340 144 F C -1.012 174.922 175.800 0.224 0.000 1.105 144 F CA -1.811 56.276 58.000 0.144 0.000 1.124 144 F CB 0.782 39.772 39.000 -0.017 0.000 1.145 144 F HN 0.294 nan 8.300 nan 0.000 0.505 145 P HA -0.154 nan 4.420 nan 0.000 0.220 145 P C 0.442 177.677 177.300 -0.107 0.000 1.148 145 P CA 1.534 64.621 63.100 -0.023 0.000 0.803 145 P CB 0.209 31.863 31.700 -0.077 0.000 0.782 146 K N -0.550 119.866 120.400 0.028 0.000 2.374 146 K HA 0.296 4.616 4.320 0.000 0.000 0.196 146 K C 0.863 177.481 176.600 0.029 0.000 1.023 146 K CA -0.298 55.981 56.287 -0.013 0.000 1.103 146 K CB 0.252 32.740 32.500 -0.020 0.000 0.848 146 K HN 0.024 nan 8.250 nan 0.000 0.528 147 A N 2.738 125.633 122.820 0.125 0.000 2.546 147 A HA 0.089 4.409 4.320 0.000 0.000 0.243 147 A C -1.621 176.019 177.584 0.093 0.000 1.063 147 A CA -0.959 51.144 52.037 0.111 0.000 0.757 147 A CB 0.086 19.206 19.000 0.201 0.000 0.991 147 A HN -0.009 nan 8.150 nan 0.000 0.503 148 P HA -0.082 nan 4.420 nan 0.000 0.226 148 P C 0.504 177.831 177.300 0.045 0.000 1.153 148 P CA 1.115 64.231 63.100 0.026 0.000 0.777 148 P CB 0.169 31.864 31.700 -0.008 0.000 0.794 149 Q N -2.252 117.568 119.800 0.033 0.000 2.280 149 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 149 Q C 1.333 177.380 176.000 0.078 0.000 0.903 149 Q CA -0.023 55.793 55.803 0.021 0.000 0.948 149 Q CB -0.901 27.799 28.738 -0.063 0.000 1.058 149 Q HN 0.163 nan 8.270 nan 0.000 0.493 150 F N 1.428 121.380 119.950 0.005 0.000 2.126 150 F HA -0.277 4.251 4.527 0.001 0.000 0.299 150 F C 1.964 177.776 175.800 0.020 0.000 1.096 150 F CA 1.646 59.659 58.000 0.023 0.000 1.255 150 F CB 0.264 39.279 39.000 0.025 0.000 0.997 150 F HN 0.101 nan 8.300 nan 0.000 0.479 151 Q N -0.333 119.593 119.800 0.210 0.000 2.124 151 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 151 Q C 2.231 178.236 176.000 0.009 0.000 0.977 151 Q CA 2.061 57.931 55.803 0.113 0.000 0.850 151 Q CB -1.101 27.703 28.738 0.110 0.000 0.901 151 Q HN 0.400 nan 8.270 nan 0.000 0.429 152 T N 1.274 115.828 114.554 -0.000 0.000 2.746 152 T HA -0.088 4.262 4.350 0.000 0.000 0.267 152 T C 1.853 176.515 174.700 -0.064 0.000 1.039 152 T CA 1.364 63.451 62.100 -0.021 0.000 1.142 152 T CB -0.211 68.652 68.868 -0.008 0.000 0.866 152 T HN 0.413 nan 8.240 nan 0.000 0.444 153 A N 1.630 124.378 122.820 -0.119 0.000 1.972 153 A HA 0.027 4.347 4.320 0.000 0.000 0.219 153 A C 2.175 179.644 177.584 -0.192 0.000 1.169 153 A CA 1.273 53.210 52.037 -0.167 0.000 0.635 153 A CB -0.743 18.114 19.000 -0.238 0.000 0.810 153 A HN 0.754 nan 8.150 nan 0.000 0.446 154 I N -3.950 116.483 120.570 -0.228 0.000 3.883 154 I HA 0.220 4.391 4.170 0.000 0.000 0.326 154 I C 0.027 176.120 176.117 -0.040 0.000 1.283 154 I CA -0.057 61.154 61.300 -0.149 0.000 1.161 154 I CB 0.154 38.042 38.000 -0.188 0.000 1.012 154 I HN -0.041 nan 8.210 nan 0.000 0.421 155 D N 2.406 122.786 120.400 -0.033 0.000 2.441 155 D HA 0.256 4.896 4.640 0.000 0.000 0.221 155 D C 1.190 177.490 176.300 -0.000 0.000 1.156 155 D CA -0.234 53.763 54.000 -0.004 0.000 0.896 155 D CB 1.308 42.105 40.800 -0.004 0.000 1.028 155 D HN 0.330 nan 8.370 nan 0.000 0.509 156 G N 1.845 110.659 108.800 0.023 0.000 3.233 156 G HA2 -0.094 3.867 3.960 0.000 0.000 0.227 156 G HA3 -0.094 3.867 3.960 0.000 0.000 0.227 156 G C 1.433 176.339 174.900 0.010 0.000 1.175 156 G CA 0.399 45.515 45.100 0.026 0.000 0.781 156 G HN 0.471 nan 8.290 nan 0.000 0.542 157 S N 0.340 116.044 115.700 0.007 0.000 2.400 157 S HA 0.031 4.502 4.470 0.000 0.000 0.232 157 S C 2.074 176.667 174.600 -0.011 0.000 1.025 157 S CA 1.295 59.497 58.200 0.003 0.000 0.993 157 S CB -0.102 63.100 63.200 0.005 0.000 0.808 157 S HN 0.510 nan 8.310 nan 0.000 0.478 158 A N 0.003 122.812 122.820 -0.019 0.000 2.470 158 A HA 0.664 4.984 4.320 0.000 0.000 0.251 158 A C 1.540 179.098 177.584 -0.044 0.000 1.245 158 A CA 0.302 52.323 52.037 -0.027 0.000 0.932 158 A CB -0.680 18.307 19.000 -0.022 0.000 1.037 158 A HN 1.462 nan 8.150 nan 0.000 0.522 159 G N -0.564 108.202 108.800 -0.056 0.000 2.168 159 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 159 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 159 G C 0.305 175.154 174.900 -0.085 0.000 0.997 159 G CA 0.316 45.365 45.100 -0.085 0.000 0.708 159 G HN 0.827 nan 8.290 nan 0.000 0.520 160 V N 0.366 120.234 119.914 -0.075 0.000 2.599 160 V HA 0.364 4.484 4.120 0.000 0.000 0.300 160 V C 1.690 177.696 176.094 -0.148 0.000 1.034 160 V CA 1.063 63.303 62.300 -0.099 0.000 1.115 160 V CB 1.052 32.833 31.823 -0.069 0.000 0.934 160 V HN 0.805 nan 8.190 nan 0.000 0.485 161 A N 5.801 128.462 122.820 -0.266 0.000 1.984 161 A HA 0.378 4.698 4.320 0.000 0.000 0.214 161 A C 0.639 178.011 177.584 -0.354 0.000 1.173 161 A CA 0.604 52.381 52.037 -0.433 0.000 0.673 161 A CB 0.077 18.404 19.000 -1.121 0.000 0.830 161 A HN 0.633 nan 8.150 nan 0.000 0.453 162 L N 0.208 121.272 121.223 -0.265 0.000 2.388 162 L HA 0.648 4.988 4.340 0.000 0.000 0.264 162 L C -0.912 175.929 176.870 -0.049 0.000 0.998 162 L CA -1.113 53.645 54.840 -0.136 0.000 0.817 162 L CB 2.378 44.367 42.059 -0.116 0.000 1.338 162 L HN 0.140 nan 8.230 nan 0.000 0.414 163 V N -2.498 117.420 119.914 0.007 0.000 3.114 163 V HA 0.462 4.582 4.120 0.000 0.000 0.308 163 V C -0.792 175.376 176.094 0.125 0.000 1.168 163 V CA -0.811 61.519 62.300 0.049 0.000 1.015 163 V CB 1.833 33.666 31.823 0.016 0.000 1.050 163 V HN 0.855 nan 8.190 nan 0.000 0.433 164 H N 2.099 121.190 119.070 0.036 0.000 2.690 164 H HA 0.632 5.189 4.556 0.000 0.000 0.314 164 H C -0.368 174.997 175.328 0.062 0.000 1.069 164 H CA 0.487 56.566 56.048 0.052 0.000 1.436 164 H CB 1.320 31.110 29.762 0.047 0.000 1.462 164 H HN 1.097 nan 8.280 nan 0.000 0.511 165 T N 2.017 116.578 114.554 0.012 0.000 2.893 165 T HA 0.302 4.652 4.350 0.000 0.000 0.291 165 T C -0.447 174.204 174.700 -0.082 0.000 1.028 165 T CA -1.024 61.023 62.100 -0.088 0.000 0.995 165 T CB 1.806 70.737 68.868 0.104 0.000 1.051 165 T HN 0.505 nan 8.240 nan 0.000 0.470 166 T N 4.432 118.906 114.554 -0.132 0.000 2.772 166 T HA 0.416 4.766 4.350 0.000 0.000 0.288 166 T C -1.951 172.660 174.700 -0.148 0.000 0.994 166 T CA -1.308 60.736 62.100 -0.094 0.000 0.951 166 T CB 1.470 70.284 68.868 -0.089 0.000 0.933 166 T HN 0.386 nan 8.240 nan 0.000 0.447 167 P HA 0.008 nan 4.420 nan 0.000 0.219 167 P C 1.199 178.243 177.300 -0.426 0.000 1.150 167 P CA 0.501 63.153 63.100 -0.747 0.000 0.814 167 P CB 0.163 31.023 31.700 -1.399 0.000 0.787 168 V N -2.644 117.106 119.914 -0.273 0.000 0.441 168 V HA -0.347 3.773 4.120 0.000 0.000 0.092 168 V C 1.836 177.834 176.094 -0.161 0.000 2.557 168 V CA 2.650 64.854 62.300 -0.161 0.000 3.721 168 V CB -2.761 29.004 31.823 -0.096 0.000 0.992 168 V HN 0.393 nan 8.190 nan 0.000 1.042 169 T N -2.336 112.101 114.554 -0.195 0.000 3.086 169 T HA 0.725 5.075 4.350 0.000 0.000 0.250 169 T C 0.140 174.751 174.700 -0.149 0.000 1.074 169 T CA 1.043 63.069 62.100 -0.124 0.000 0.988 169 T CB 0.660 69.504 68.868 -0.039 0.000 0.988 169 T HN 1.966 nan 8.240 nan 0.000 0.530 170 A N 1.916 124.570 122.820 -0.277 0.000 2.556 170 A HA 0.813 5.133 4.320 0.000 0.000 0.294 170 A C -2.983 174.439 177.584 -0.270 0.000 1.091 170 A CA -1.860 50.033 52.037 -0.239 0.000 0.704 170 A CB 1.210 20.056 19.000 -0.257 0.000 1.300 170 A HN 0.167 nan 8.150 nan 0.000 0.406 171 P HA 0.495 nan 4.420 nan 0.000 0.279 171 P C -1.074 176.033 177.300 -0.322 0.000 1.252 171 P CA 0.455 63.327 63.100 -0.381 0.000 0.811 171 P CB 0.376 31.722 31.700 -0.590 0.000 1.035 172 H N -2.095 116.939 119.070 -0.059 0.000 4.532 172 H HA -0.073 4.484 4.556 0.000 0.000 0.283 172 H C -0.073 175.240 175.328 -0.025 0.000 0.624 172 H CA 0.079 56.099 56.048 -0.047 0.000 0.773 172 H CB -0.930 28.801 29.762 -0.053 0.000 1.072 172 H HN 0.534 nan 8.280 nan 0.000 0.316 173 E N 3.050 123.335 120.200 0.142 0.000 2.418 173 E HA 0.173 4.523 4.350 0.000 0.000 0.261 173 E C 0.893 177.597 176.600 0.173 0.000 1.070 173 E CA 0.024 56.529 56.400 0.175 0.000 0.931 173 E CB 0.779 30.585 29.700 0.177 0.000 0.954 173 E HN 0.267 nan 8.360 nan 0.000 0.439 174 R N 1.359 122.003 120.500 0.239 0.000 2.807 174 R HA 0.516 4.856 4.340 0.000 0.000 0.276 174 R C -0.078 176.365 176.300 0.238 0.000 0.979 174 R CA -1.027 55.204 56.100 0.217 0.000 0.928 174 R CB 1.189 31.636 30.300 0.245 0.000 1.191 174 R HN 0.362 nan 8.270 nan 0.000 0.471 175 I N 0.515 121.191 120.570 0.176 0.000 2.392 175 I HA 0.411 4.581 4.170 0.000 0.000 0.295 175 I C 0.714 176.923 176.117 0.153 0.000 0.985 175 I CA -0.181 61.212 61.300 0.155 0.000 1.221 175 I CB 1.414 39.486 38.000 0.121 0.000 1.366 175 I HN 0.492 nan 8.210 nan 0.000 0.467 179 L N 1.305 122.508 121.223 -0.034 0.000 2.043 179 L HA 0.046 4.387 4.340 0.000 0.000 0.212 179 L C 2.116 178.992 176.870 0.009 0.000 1.075 179 L CA 2.895 57.728 54.840 -0.011 0.000 0.752 179 L CB -1.051 41.009 42.059 0.001 0.000 0.891 179 L HN 0.982 nan 8.230 nan 0.000 0.432 180 D N -1.008 119.423 120.400 0.052 0.000 2.104 180 D HA -0.208 4.433 4.640 0.000 0.000 0.194 180 D C 2.127 178.536 176.300 0.181 0.000 0.994 180 D CA 1.467 55.551 54.000 0.140 0.000 0.830 180 D CB -0.050 40.795 40.800 0.076 0.000 0.959 180 D HN 0.462 nan 8.370 nan 0.000 0.452 181 A N 0.102 122.973 122.820 0.085 0.000 1.902 181 A HA -0.123 4.197 4.320 0.000 0.000 0.217 181 A C 2.364 180.023 177.584 0.125 0.000 1.181 181 A CA 1.258 53.366 52.037 0.119 0.000 0.623 181 A CB -0.824 18.224 19.000 0.080 0.000 0.818 181 A HN 0.403 nan 8.150 nan 0.000 0.443 182 I N -0.261 120.346 120.570 0.062 0.000 2.179 182 I HA -0.274 3.897 4.170 0.000 0.000 0.242 182 I C 2.931 179.018 176.117 -0.049 0.000 1.088 182 I CA 1.131 62.447 61.300 0.027 0.000 1.357 182 I CB -0.346 37.659 38.000 0.008 0.000 1.051 182 I HN 0.347 nan 8.210 nan 0.000 0.409 183 A N -0.109 122.610 122.820 -0.168 0.000 2.019 183 A HA -0.212 4.108 4.320 0.000 0.000 0.219 183 A C 1.679 179.013 177.584 -0.416 0.000 1.164 183 A CA 1.548 53.317 52.037 -0.447 0.000 0.644 183 A CB -0.905 17.491 19.000 -1.008 0.000 0.805 183 A HN 0.513 nan 8.150 nan 0.000 0.449 184 H N -0.744 118.275 119.070 -0.084 0.000 2.517 184 H HA 0.210 4.767 4.556 0.001 0.000 0.282 184 H C -0.196 175.132 175.328 0.001 0.000 1.023 184 H CA 0.351 56.382 56.048 -0.027 0.000 1.169 184 H CB 0.100 29.863 29.762 0.002 0.000 1.454 184 H HN 0.220 nan 8.280 nan 0.000 0.556 185 T N -0.312 114.277 114.554 0.057 0.000 2.832 185 T HA 0.165 4.516 4.350 0.000 0.000 0.296 185 T C 1.676 176.383 174.700 0.011 0.000 0.968 185 T CA 0.128 62.268 62.100 0.066 0.000 1.107 185 T CB 1.580 70.502 68.868 0.089 0.000 0.916 185 T HN 0.553 nan 8.240 nan 0.000 0.517 186 G N 1.834 110.643 108.800 0.015 0.000 2.418 186 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 186 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 186 G C 0.453 175.156 174.900 -0.329 0.000 1.158 186 G CA 0.609 45.632 45.100 -0.128 0.000 0.771 186 G HN 0.739 nan 8.290 nan 0.000 0.545 187 H N -0.858 118.262 119.070 0.083 0.000 2.823 187 H HA 0.474 5.030 4.556 0.000 0.000 0.332 187 H C -1.327 174.055 175.328 0.090 0.000 0.980 187 H CA -0.552 55.543 56.048 0.078 0.000 1.286 187 H CB 2.223 32.063 29.762 0.129 0.000 1.541 187 H HN -0.075 nan 8.280 nan 0.000 0.521 188 V N 5.146 125.110 119.914 0.083 0.000 2.448 188 V HA 0.322 4.442 4.120 0.000 0.000 0.295 188 V C -0.444 175.642 176.094 -0.013 0.000 1.025 188 V CA -0.576 61.783 62.300 0.098 0.000 0.859 188 V CB 1.024 32.882 31.823 0.057 0.000 0.988 188 V HN 0.453 nan 8.190 nan 0.000 0.431 189 F N 4.631 124.697 119.950 0.193 0.000 2.522 189 F HA 0.757 5.284 4.527 0.000 0.000 0.324 189 F C -0.282 175.578 175.800 0.099 0.000 1.077 189 F CA -0.885 57.218 58.000 0.170 0.000 0.944 189 F CB 1.949 40.953 39.000 0.008 0.000 1.175 189 F HN 0.318 nan 8.300 nan 0.000 0.468 190 L N 2.600 123.993 121.223 0.284 0.000 2.381 190 L HA 0.865 5.205 4.340 0.000 0.000 0.274 190 L C -1.069 175.866 176.870 0.109 0.000 0.988 190 L CA -0.605 54.328 54.840 0.154 0.000 0.824 190 L CB 1.375 43.516 42.059 0.136 0.000 1.263 190 L HN 0.654 nan 8.230 nan 0.000 0.410 191 A N 6.750 129.578 122.820 0.013 0.000 2.304 191 A HA 0.840 5.160 4.320 0.000 0.000 0.314 191 A C -0.770 176.796 177.584 -0.030 0.000 1.187 191 A CA -0.457 51.554 52.037 -0.044 0.000 0.810 191 A CB 0.456 19.347 19.000 -0.183 0.000 1.183 191 A HN 0.834 nan 8.150 nan 0.000 0.487 192 I N -0.889 119.674 120.570 -0.011 0.000 2.865 192 I HA 0.761 4.932 4.170 0.000 0.000 0.302 192 I C -0.859 175.277 176.117 0.033 0.000 1.140 192 I CA -0.843 60.483 61.300 0.044 0.000 1.021 192 I CB 2.265 40.329 38.000 0.107 0.000 1.233 192 I HN 0.632 nan 8.210 nan 0.000 0.427 193 Q N 2.804 122.622 119.800 0.031 0.000 2.305 193 Q HA 0.651 4.992 4.340 0.000 0.000 0.271 193 Q C -0.589 175.440 176.000 0.049 0.000 1.046 193 Q CA -0.237 55.509 55.803 -0.094 0.000 0.798 193 Q CB 2.303 30.969 28.738 -0.119 0.000 1.286 193 Q HN 1.421 nan 8.270 nan 0.000 0.435 194 G N 2.150 110.969 108.800 0.033 0.000 2.675 194 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 194 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 194 G C 0.243 175.346 174.900 0.337 0.000 1.215 194 G CA -0.032 45.166 45.100 0.163 0.000 0.777 194 G HN 0.826 nan 8.290 nan 0.000 0.638 195 E N 0.155 120.501 120.200 0.242 0.000 2.150 195 E HA -0.161 4.189 4.350 0.000 0.000 0.193 195 E C 1.744 178.426 176.600 0.136 0.000 0.985 195 E CA 1.401 57.922 56.400 0.202 0.000 0.814 195 E CB 0.067 29.849 29.700 0.137 0.000 0.752 195 E HN 0.746 nan 8.360 nan 0.000 0.466 196 E N 1.692 121.965 120.200 0.122 0.000 2.051 196 E HA -0.187 4.164 4.350 0.000 0.000 0.192 196 E C 1.992 178.654 176.600 0.103 0.000 0.991 196 E CA 1.186 57.642 56.400 0.093 0.000 0.799 196 E CB 0.106 29.857 29.700 0.084 0.000 0.748 196 E HN 0.191 nan 8.360 nan 0.000 0.449 197 K N 0.510 120.995 120.400 0.142 0.000 2.097 197 K HA -0.141 4.179 4.320 0.000 0.000 0.205 197 K C 2.272 178.976 176.600 0.172 0.000 1.050 197 K CA 1.047 57.430 56.287 0.159 0.000 0.938 197 K CB -0.084 32.521 32.500 0.175 0.000 0.718 197 K HN 0.023 nan 8.250 nan 0.000 0.442 198 K N 0.975 121.472 120.400 0.162 0.000 2.063 198 K HA -0.171 4.149 4.320 0.000 0.000 0.208 198 K C 2.080 178.698 176.600 0.031 0.000 1.048 198 K CA 1.393 57.689 56.287 0.014 0.000 0.928 198 K CB -0.088 32.325 32.500 -0.146 0.000 0.713 198 K HN 0.127 nan 8.250 nan 0.000 0.442 199 A N 0.449 123.284 122.820 0.026 0.000 1.898 199 A HA -0.089 4.231 4.320 0.000 0.000 0.216 199 A C 2.216 179.766 177.584 -0.057 0.000 1.181 199 A CA 1.481 53.508 52.037 -0.018 0.000 0.620 199 A CB -0.507 18.488 19.000 -0.009 0.000 0.819 199 A HN 0.169 nan 8.150 nan 0.000 0.442 200 V N -1.174 118.721 119.914 -0.031 0.000 2.307 200 V HA -0.224 3.896 4.120 0.000 0.000 0.245 200 V C 2.260 178.276 176.094 -0.129 0.000 1.045 200 V CA 2.005 64.236 62.300 -0.116 0.000 1.024 200 V CB -1.008 30.802 31.823 -0.021 0.000 0.651 200 V HN 0.625 nan 8.190 nan 0.000 0.449 201 F N 1.674 121.551 119.950 -0.122 0.000 2.091 201 F HA -0.268 4.259 4.527 0.000 0.000 0.299 201 F C 2.239 177.924 175.800 -0.192 0.000 1.103 201 F CA 2.290 60.210 58.000 -0.133 0.000 1.228 201 F CB -0.343 38.619 39.000 -0.064 0.000 0.984 201 F HN 0.221 nan 8.300 nan 0.000 0.477 202 D N -0.078 120.273 120.400 -0.082 0.000 2.144 202 D HA -0.194 4.446 4.640 0.000 0.000 0.199 202 D C 2.247 178.394 176.300 -0.256 0.000 0.984 202 D CA 1.381 55.275 54.000 -0.177 0.000 0.834 202 D CB -0.542 40.193 40.800 -0.108 0.000 0.955 202 D HN 0.505 nan 8.370 nan 0.000 0.465 203 Q N 0.217 119.850 119.800 -0.278 0.000 2.096 203 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 203 Q C 2.159 177.941 176.000 -0.365 0.000 0.982 203 Q CA 1.502 57.097 55.803 -0.346 0.000 0.850 203 Q CB -0.095 28.321 28.738 -0.537 0.000 0.901 203 Q HN 0.231 nan 8.270 nan 0.000 0.422 204 A N 0.738 123.307 122.820 -0.418 0.000 1.968 204 A HA 0.002 4.323 4.320 0.000 0.000 0.217 204 A C 2.234 179.641 177.584 -0.295 0.000 1.169 204 A CA 1.242 53.105 52.037 -0.291 0.000 0.638 204 A CB -0.545 18.294 19.000 -0.268 0.000 0.812 204 A HN 0.380 nan 8.150 nan 0.000 0.446 205 A N -0.609 121.933 122.820 -0.463 0.000 2.070 205 A HA -0.146 4.175 4.320 0.000 0.000 0.220 205 A C 2.023 179.538 177.584 -0.116 0.000 1.159 205 A CA 1.422 53.261 52.037 -0.329 0.000 0.656 205 A CB -0.381 18.394 19.000 -0.374 0.000 0.800 205 A HN 0.544 nan 8.150 nan 0.000 0.453 206 Q N -0.559 119.172 119.800 -0.116 0.000 2.124 206 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 206 Q C 1.050 177.031 176.000 -0.030 0.000 0.977 206 Q CA 1.296 57.063 55.803 -0.060 0.000 0.850 206 Q CB -0.386 28.318 28.738 -0.058 0.000 0.901 206 Q HN 0.696 nan 8.270 nan 0.000 0.429 207 G N -0.237 108.550 108.800 -0.023 0.000 2.328 207 G HA2 0.158 4.118 3.960 0.000 0.000 0.295 207 G HA3 0.158 4.118 3.960 0.000 0.000 0.295 207 G C -1.715 173.198 174.900 0.023 0.000 1.413 207 G CA -1.009 44.091 45.100 0.001 0.000 0.817 207 G HN -0.013 nan 8.290 nan 0.000 0.546 208 E N 0.586 120.804 120.200 0.029 0.000 2.417 208 E HA 0.271 4.621 4.350 0.000 0.000 0.261 208 E C -0.480 176.155 176.600 0.058 0.000 1.000 208 E CA 0.180 56.609 56.400 0.048 0.000 0.919 208 E CB 0.764 30.488 29.700 0.040 0.000 0.955 208 E HN 0.359 nan 8.360 nan 0.000 0.455 209 N N 2.687 121.436 118.700 0.082 0.000 2.572 209 N HA 0.070 4.810 4.740 0.000 0.000 0.287 209 N C 0.138 175.664 175.510 0.026 0.000 1.136 209 N CA -0.425 52.657 53.050 0.054 0.000 0.900 209 N CB 0.954 39.499 38.487 0.097 0.000 1.484 209 N HN 0.361 nan 8.380 nan 0.000 0.526 210 R N 1.212 121.703 120.500 -0.015 0.000 2.208 210 R HA -0.268 4.072 4.340 0.000 0.000 0.262 210 R C 0.902 177.057 176.300 -0.241 0.000 1.166 210 R CA 2.200 58.238 56.100 -0.103 0.000 0.987 210 R CB 0.148 30.320 30.300 -0.214 0.000 0.887 210 R HN 0.597 nan 8.270 nan 0.000 0.459 211 E N -0.501 119.501 120.200 -0.329 0.000 2.204 211 E HA -0.143 4.208 4.350 0.000 0.000 0.195 211 E C -0.482 175.738 176.600 -0.633 0.000 0.990 211 E CA 1.129 57.197 56.400 -0.553 0.000 0.821 211 E CB 0.133 29.372 29.700 -0.767 0.000 0.750 211 E HN 0.357 nan 8.360 nan 0.000 0.477 212 Y N -1.001 119.310 120.300 0.017 0.000 2.805 212 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 212 Y C -1.988 173.952 175.900 0.068 0.000 1.012 212 Y CA -3.017 55.104 58.100 0.036 0.000 1.262 212 Y CB 1.435 39.894 38.460 -0.000 0.000 1.100 212 Y HN 0.001 nan 8.280 nan 0.000 0.559 213 P HA -0.198 nan 4.420 nan 0.000 0.219 213 P C 1.850 179.245 177.300 0.158 0.000 1.146 213 P CA 1.152 64.398 63.100 0.244 0.000 0.808 213 P CB 0.374 32.261 31.700 0.311 0.000 0.779 214 I N 0.156 120.796 120.570 0.116 0.000 2.423 214 I HA -0.253 3.917 4.170 0.000 0.000 0.254 214 I C 1.968 178.113 176.117 0.047 0.000 1.151 214 I CA 1.556 62.895 61.300 0.065 0.000 1.421 214 I CB -0.804 37.222 38.000 0.044 0.000 1.079 214 I HN -0.044 nan 8.210 nan 0.000 0.431 215 S N 0.111 115.850 115.700 0.064 0.000 2.419 215 S HA -0.184 4.287 4.470 0.000 0.000 0.235 215 S C 1.938 176.578 174.600 0.067 0.000 1.019 215 S CA 1.416 59.638 58.200 0.037 0.000 0.982 215 S CB -1.037 62.208 63.200 0.076 0.000 0.789 215 S HN 0.561 nan 8.310 nan 0.000 0.490 216 L N 0.768 122.053 121.223 0.103 0.000 2.291 216 L HA 0.047 4.387 4.340 0.000 0.000 0.214 216 L C 2.440 179.394 176.870 0.140 0.000 1.120 216 L CA 0.436 55.347 54.840 0.120 0.000 0.799 216 L CB -0.523 41.619 42.059 0.138 0.000 0.925 216 L HN 0.261 nan 8.230 nan 0.000 0.446 217 V N -0.132 119.843 119.914 0.102 0.000 2.379 217 V HA -0.171 3.949 4.120 0.000 0.000 0.243 217 V C 2.333 178.485 176.094 0.096 0.000 1.035 217 V CA 1.082 63.434 62.300 0.086 0.000 1.035 217 V CB -0.225 31.628 31.823 0.051 0.000 0.673 217 V HN 0.296 nan 8.190 nan 0.000 0.457 218 L N 0.546 121.811 121.223 0.071 0.000 2.127 218 L HA -0.149 4.192 4.340 0.000 0.000 0.211 218 L C 1.874 178.812 176.870 0.113 0.000 1.089 218 L CA 1.445 56.336 54.840 0.083 0.000 0.757 218 L CB -0.506 41.540 42.059 -0.020 0.000 0.899 218 L HN 0.431 nan 8.230 nan 0.000 0.434 219 N N -2.162 116.592 118.700 0.091 0.000 2.230 219 N HA -0.020 4.720 4.740 0.000 0.000 0.202 219 N C 0.292 175.846 175.510 0.074 0.000 1.119 219 N CA 0.056 53.148 53.050 0.071 0.000 0.851 219 N CB 0.228 38.739 38.487 0.040 0.000 0.990 219 N HN 0.287 nan 8.380 nan 0.000 0.497 220 H N 2.042 121.119 119.070 0.011 0.000 2.683 220 H HA 0.048 4.604 4.556 0.000 0.000 0.339 220 H C 0.212 175.528 175.328 -0.019 0.000 1.081 220 H CA 0.170 56.215 56.048 -0.004 0.000 1.432 220 H CB 0.996 30.750 29.762 -0.014 0.000 1.462 220 H HN 0.037 nan 8.280 nan 0.000 0.557 221 Q N 2.543 122.347 119.800 0.005 0.000 2.315 221 Q HA 0.016 4.356 4.340 0.000 0.000 0.289 221 Q C 0.774 176.875 176.000 0.168 0.000 1.044 221 Q CA 1.178 57.014 55.803 0.054 0.000 0.920 221 Q CB 0.307 29.029 28.738 -0.028 0.000 1.214 221 Q HN 1.049 nan 8.270 nan 0.000 0.392 222 G N 2.618 111.453 108.800 0.059 0.000 2.179 222 G HA2 -0.238 3.723 3.960 0.000 0.000 0.260 222 G HA3 -0.238 3.723 3.960 0.000 0.000 0.260 222 G C -0.207 174.676 174.900 -0.028 0.000 0.977 222 G CA 0.228 45.332 45.100 0.008 0.000 0.641 222 G HN 0.549 nan 8.290 nan 0.000 0.533 223 V N 0.744 120.660 119.914 0.003 0.000 2.417 223 V HA 0.656 4.776 4.120 0.000 0.000 0.291 223 V C -0.066 176.018 176.094 -0.018 0.000 1.024 223 V CA -0.706 61.573 62.300 -0.034 0.000 0.861 223 V CB 1.781 33.583 31.823 -0.035 0.000 0.985 223 V HN 0.329 nan 8.190 nan 0.000 0.436 224 N N 3.137 121.797 118.700 -0.068 0.000 2.696 224 N HA 0.248 4.988 4.740 0.000 0.000 0.246 224 N C -0.659 174.711 175.510 -0.233 0.000 1.057 224 N CA -0.247 52.735 53.050 -0.112 0.000 0.867 224 N CB 0.973 39.370 38.487 -0.151 0.000 1.141 224 N HN 0.738 nan 8.380 nan 0.000 0.517 225 C N 3.499 122.759 119.300 -0.066 0.000 2.662 225 C HA 0.210 4.671 4.460 0.000 0.000 0.420 225 C C -0.028 174.872 174.990 -0.151 0.000 1.314 225 C CA -0.256 58.734 59.018 -0.047 0.000 1.963 225 C CB -0.580 27.230 27.740 0.117 0.000 2.686 225 C HN 0.611 nan 8.230 nan 0.000 0.609 226 H N 4.567 123.660 119.070 0.039 0.000 2.597 226 H HA 0.358 4.914 4.556 0.000 0.000 0.303 226 H C -0.391 175.138 175.328 0.336 0.000 1.057 226 H CA -0.239 55.911 56.048 0.169 0.000 1.261 226 H CB 0.894 30.624 29.762 -0.054 0.000 1.397 226 H HN 0.443 nan 8.280 nan 0.000 0.461 227 V N 5.333 125.455 119.914 0.348 0.000 2.370 227 V HA 0.188 4.308 4.120 0.000 0.000 0.279 227 V C -0.269 175.778 176.094 -0.079 0.000 1.029 227 V CA -0.542 61.835 62.300 0.128 0.000 0.870 227 V CB 0.588 32.361 31.823 -0.083 0.000 0.984 227 V HN 0.458 nan 8.190 nan 0.000 0.451 228 F N 5.064 124.937 119.950 -0.128 0.000 2.402 228 F HA 0.549 5.076 4.527 0.000 0.000 0.355 228 F C -0.421 175.245 175.800 -0.225 0.000 1.123 228 F CA -0.728 57.186 58.000 -0.143 0.000 1.021 228 F CB 1.314 40.230 39.000 -0.140 0.000 1.160 228 F HN 0.516 nan 8.300 nan 0.000 0.451 229 Y N 2.870 122.951 120.300 -0.365 0.000 2.409 229 Y HA 0.806 5.356 4.550 0.000 0.000 0.343 229 Y C -1.194 174.648 175.900 -0.097 0.000 0.973 229 Y CA -1.280 56.603 58.100 -0.361 0.000 1.064 229 Y CB 1.505 39.495 38.460 -0.783 0.000 1.207 229 Y HN 0.663 nan 8.280 nan 0.000 0.452 230 A N 5.572 127.915 122.820 -0.795 0.000 2.365 230 A HA 0.591 4.911 4.320 0.000 0.000 0.318 230 A C -0.788 176.240 177.584 -0.925 0.000 1.091 230 A CA -0.928 50.749 52.037 -0.600 0.000 0.763 230 A CB 0.855 19.690 19.000 -0.274 0.000 1.248 230 A HN 0.860 nan 8.150 nan 0.000 0.442 231 E N 0.000 119.893 120.200 -0.511 0.000 2.725 231 E HA 0.000 4.350 4.350 0.000 0.000 0.291 231 E CA 0.000 56.240 56.400 -0.267 0.000 0.976 231 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440