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 1t6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVSIGVFDGV HIGHQKVLRT MKEIAFFRKD DSLIYTISYP PEYFLPDFPG DATA SEQUENCE LLMTVESRVE MLSRYARTVV LDFFRIKDLT PEGFVERYLS GVSAVVVGRD DATA SEQUENCE FRFGKNASGN ASFLRKKGVE VYEIEDVVVQ GKRVSSSLIR NLVQEGRVEE DATA SEQUENCE IPAYLGRYFE IEGIVXXXXX XXXXXXFPTA NIDRGNEKLV DLKRGVYLVR DATA SEQUENCE VHLPDGKKKF GVMNVGFRXX XXXXRNVKYE VYILDFEGDL YGQRLKLEVL DATA SEQUENCE KFMRDEKKXX XXEELKAAID QDVKSARNMI DDIINSK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.018 176.094 -0.127 0.000 1.182 2 V CA 0.000 62.238 62.300 -0.104 0.000 1.235 2 V CB 0.000 31.735 31.823 -0.147 0.000 1.184 3 V N 5.674 125.522 119.914 -0.111 0.000 2.483 3 V HA 0.689 4.787 4.120 -0.037 0.000 0.297 3 V C 0.151 176.190 176.094 -0.092 0.000 1.027 3 V CA -0.018 62.187 62.300 -0.159 0.000 0.855 3 V CB 2.073 33.757 31.823 -0.231 0.000 0.995 3 V HN 1.109 nan 8.190 nan 0.000 0.424 4 S N 5.663 121.312 115.700 -0.085 0.000 2.541 4 S HA 0.842 5.290 4.470 -0.037 0.000 0.283 4 S C -0.619 174.046 174.600 0.109 0.000 1.196 4 S CA -0.655 57.543 58.200 -0.003 0.000 1.062 4 S CB 1.557 64.761 63.200 0.006 0.000 1.009 4 S HN 0.504 nan 8.310 nan 0.000 0.502 5 I N 1.583 122.208 120.570 0.092 0.000 2.465 5 I HA 0.794 4.942 4.170 -0.037 0.000 0.291 5 I C 0.538 176.675 176.117 0.033 0.000 1.014 5 I CA -0.392 60.990 61.300 0.136 0.000 1.093 5 I CB 1.948 39.923 38.000 -0.043 0.000 1.267 5 I HN 1.005 nan 8.210 nan 0.000 0.431 6 G N 3.347 112.133 108.800 -0.023 0.000 2.320 6 G HA2 0.345 4.282 3.960 -0.037 0.000 0.296 6 G HA3 0.345 4.282 3.960 -0.037 0.000 0.296 6 G C -0.244 174.248 174.900 -0.681 0.000 1.306 6 G CA -0.506 44.223 45.100 -0.617 0.000 0.836 6 G HN 0.241 nan 8.290 nan 0.000 0.517 7 V N -0.551 118.932 119.914 -0.718 0.000 2.426 7 V HA 0.188 4.285 4.120 -0.037 0.000 0.242 7 V C 1.551 177.391 176.094 -0.423 0.000 1.036 7 V CA 1.768 63.837 62.300 -0.384 0.000 1.044 7 V CB -1.186 30.518 31.823 -0.198 0.000 0.688 7 V HN 1.033 nan 8.190 nan 0.000 0.462 8 F N 0.345 120.002 119.950 -0.488 0.000 3.080 8 F HA -0.181 4.310 4.527 -0.061 0.000 0.292 8 F C 0.334 175.866 175.800 -0.447 0.000 0.891 8 F CA 0.486 57.877 58.000 -1.014 0.000 1.086 8 F CB -2.356 36.264 39.000 -0.633 0.000 1.095 8 F HN 0.337 nan 8.300 nan 0.000 0.633 9 D N 0.680 121.044 120.400 -0.060 0.000 2.363 9 D HA 0.411 5.029 4.640 -0.037 0.000 0.263 9 D C 1.256 177.670 176.300 0.189 0.000 1.258 9 D CA 1.814 55.876 54.000 0.103 0.000 0.907 9 D CB 0.414 41.309 40.800 0.158 0.000 1.107 9 D HN 0.637 nan 8.370 nan 0.000 0.495 10 G N 2.456 111.352 108.800 0.159 0.000 2.279 10 G HA2 -0.281 3.657 3.960 -0.037 0.000 0.223 10 G HA3 -0.281 3.657 3.960 -0.037 0.000 0.223 10 G C 0.675 175.689 174.900 0.190 0.000 1.015 10 G CA -0.150 45.065 45.100 0.191 0.000 0.621 10 G HN 1.406 nan 8.290 nan 0.000 0.506 11 V N 1.864 121.915 119.914 0.230 0.000 5.949 11 V HA -0.210 3.887 4.120 -0.037 0.000 0.287 11 V C 1.042 177.267 176.094 0.218 0.000 0.603 11 V CA 2.153 64.572 62.300 0.199 0.000 0.608 11 V CB -2.711 29.148 31.823 0.059 0.000 0.259 11 V HN 1.709 nan 8.190 nan 0.000 0.742 12 H N 0.360 119.589 119.070 0.265 0.000 2.430 12 H HA 0.575 5.107 4.556 -0.041 0.000 0.359 12 H C 1.582 176.930 175.328 0.034 0.000 1.672 12 H CA -0.423 55.665 56.048 0.065 0.000 1.445 12 H CB 0.226 29.964 29.762 -0.039 0.000 1.642 12 H HN 0.334 nan 8.280 nan 0.000 0.593 13 I N -2.971 117.750 120.570 0.251 0.000 2.493 13 I HA 0.055 4.203 4.170 -0.037 0.000 0.254 13 I C 1.941 178.164 176.117 0.177 0.000 1.160 13 I CA 1.500 62.895 61.300 0.157 0.000 1.445 13 I CB -0.733 37.307 38.000 0.067 0.000 1.086 13 I HN 0.650 nan 8.210 nan 0.000 0.433 14 G N 0.477 109.424 108.800 0.244 0.000 2.408 14 G HA2 -0.170 3.767 3.960 -0.037 0.000 0.217 14 G HA3 -0.170 3.767 3.960 -0.037 0.000 0.217 14 G C 1.337 176.400 174.900 0.271 0.000 1.150 14 G CA 0.925 46.142 45.100 0.196 0.000 0.776 14 G HN 0.561 nan 8.290 nan 0.000 0.542 15 H N 0.114 119.374 119.070 0.317 0.000 2.326 15 H HA -0.032 4.493 4.556 -0.051 0.000 0.301 15 H C 2.878 178.191 175.328 -0.024 0.000 1.081 15 H CA 1.224 57.336 56.048 0.107 0.000 1.334 15 H CB 0.144 29.875 29.762 -0.052 0.000 1.385 15 H HN 0.376 nan 8.280 nan 0.000 0.504 16 Q N 0.708 120.559 119.800 0.085 0.000 2.181 16 Q HA -0.191 4.127 4.340 -0.037 0.000 0.205 16 Q C 2.141 178.153 176.000 0.021 0.000 0.980 16 Q CA 1.324 57.102 55.803 -0.042 0.000 0.862 16 Q CB -0.014 28.775 28.738 0.085 0.000 0.905 16 Q HN 0.236 nan 8.270 nan 0.000 0.429 17 K N 1.107 121.555 120.400 0.079 0.000 2.002 17 K HA -0.131 4.167 4.320 -0.037 0.000 0.209 17 K C 1.880 178.516 176.600 0.060 0.000 1.048 17 K CA 1.290 57.622 56.287 0.075 0.000 0.930 17 K CB -0.488 32.066 32.500 0.091 0.000 0.714 17 K HN 0.014 nan 8.250 nan 0.000 0.438 18 V N 1.408 121.375 119.914 0.089 0.000 2.287 18 V HA -0.264 3.834 4.120 -0.037 0.000 0.248 18 V C 2.327 178.407 176.094 -0.024 0.000 1.053 18 V CA 2.097 64.445 62.300 0.079 0.000 1.027 18 V CB -0.479 31.467 31.823 0.205 0.000 0.646 18 V HN 0.329 nan 8.190 nan 0.000 0.447 19 L N -0.898 120.245 121.223 -0.134 0.000 2.141 19 L HA -0.122 4.195 4.340 -0.037 0.000 0.209 19 L C 2.684 179.522 176.870 -0.053 0.000 1.094 19 L CA 1.392 56.098 54.840 -0.223 0.000 0.763 19 L CB -0.610 41.090 42.059 -0.599 0.000 0.908 19 L HN 0.227 nan 8.230 nan 0.000 0.437 20 R N -0.514 119.993 120.500 0.011 0.000 2.119 20 R HA -0.058 4.260 4.340 -0.037 0.000 0.222 20 R C 2.263 178.567 176.300 0.006 0.000 1.088 20 R CA 1.549 57.683 56.100 0.058 0.000 0.984 20 R CB -0.354 29.993 30.300 0.079 0.000 0.884 20 R HN 0.302 nan 8.270 nan 0.000 0.447 21 T N 1.463 116.012 114.554 -0.008 0.000 2.867 21 T HA -0.135 4.192 4.350 -0.037 0.000 0.268 21 T C 1.671 176.304 174.700 -0.111 0.000 1.057 21 T CA 1.064 63.144 62.100 -0.034 0.000 1.136 21 T CB -0.023 68.839 68.868 -0.010 0.000 0.874 21 T HN 0.243 nan 8.240 nan 0.000 0.466 22 M N 1.069 120.605 119.600 -0.107 0.000 2.099 22 M HA -0.094 4.364 4.480 -0.037 0.000 0.262 22 M C 2.060 178.268 176.300 -0.153 0.000 1.067 22 M CA 1.674 56.882 55.300 -0.154 0.000 1.124 22 M CB -0.167 32.358 32.600 -0.125 0.000 1.353 22 M HN 0.045 nan 8.290 nan 0.000 0.410 23 K N 0.167 120.518 120.400 -0.082 0.000 2.063 23 K HA -0.246 4.052 4.320 -0.037 0.000 0.208 23 K C 1.951 178.528 176.600 -0.040 0.000 1.048 23 K CA 2.093 58.352 56.287 -0.047 0.000 0.928 23 K CB -0.365 32.132 32.500 -0.005 0.000 0.713 23 K HN 0.571 nan 8.250 nan 0.000 0.442 24 E N 1.332 121.503 120.200 -0.047 0.000 2.047 24 E HA -0.153 4.174 4.350 -0.037 0.000 0.191 24 E C 2.031 178.553 176.600 -0.130 0.000 0.987 24 E CA 0.827 57.232 56.400 0.008 0.000 0.799 24 E CB -0.024 29.702 29.700 0.044 0.000 0.752 24 E HN 0.218 nan 8.360 nan 0.000 0.449 25 I N 1.055 121.388 120.570 -0.395 0.000 2.264 25 I HA -0.274 3.874 4.170 -0.037 0.000 0.248 25 I C 2.527 178.088 176.117 -0.928 0.000 1.111 25 I CA 1.088 61.765 61.300 -1.039 0.000 1.382 25 I CB -0.326 37.115 38.000 -0.931 0.000 1.060 25 I HN 0.244 nan 8.210 nan 0.000 0.418 26 A N 0.260 122.818 122.820 -0.437 0.000 1.969 26 A HA -0.227 4.071 4.320 -0.037 0.000 0.218 26 A C 2.175 179.640 177.584 -0.199 0.000 1.169 26 A CA 1.112 52.981 52.037 -0.281 0.000 0.635 26 A CB -0.804 18.102 19.000 -0.156 0.000 0.810 26 A HN 0.433 nan 8.150 nan 0.000 0.445 27 F N 0.917 120.734 119.950 -0.221 0.000 2.102 27 F HA -0.168 4.329 4.527 -0.050 0.000 0.298 27 F C 1.847 177.646 175.800 -0.001 0.000 1.105 27 F CA 2.039 59.989 58.000 -0.083 0.000 1.239 27 F CB -0.462 38.524 39.000 -0.024 0.000 0.991 27 F HN 0.375 nan 8.300 nan 0.000 0.474 28 F N -0.173 119.789 119.950 0.019 0.000 2.661 28 F HA 0.202 4.715 4.527 -0.023 0.000 0.298 28 F C 1.807 177.548 175.800 -0.098 0.000 1.137 28 F CA 0.520 58.489 58.000 -0.053 0.000 1.454 28 F CB -1.143 37.894 39.000 0.061 0.000 1.103 28 F HN -0.162 nan 8.300 nan 0.000 0.577 29 R N 0.530 120.959 120.500 -0.117 0.000 2.290 29 R HA 0.100 4.418 4.340 -0.037 0.000 0.197 29 R C 0.213 176.454 176.300 -0.098 0.000 0.913 29 R CA 0.007 56.071 56.100 -0.059 0.000 1.040 29 R CB 0.020 30.213 30.300 -0.179 0.000 0.992 29 R HN -0.012 nan 8.270 nan 0.000 0.500 30 K N 1.416 121.708 120.400 -0.180 0.000 3.129 30 K HA -0.174 4.123 4.320 -0.037 0.000 0.273 30 K C -0.740 175.783 176.600 -0.127 0.000 1.123 30 K CA 0.862 57.040 56.287 -0.182 0.000 0.800 30 K CB -1.380 31.038 32.500 -0.136 0.000 1.238 30 K HN 0.267 nan 8.250 nan 0.000 0.492 31 D N 0.298 120.621 120.400 -0.130 0.000 2.392 31 D HA 0.345 4.963 4.640 -0.037 0.000 0.246 31 D C -0.304 175.938 176.300 -0.096 0.000 1.013 31 D CA -0.539 53.400 54.000 -0.101 0.000 0.993 31 D CB 1.109 41.849 40.800 -0.100 0.000 1.219 31 D HN -0.101 nan 8.370 nan 0.000 0.538 32 D N -0.292 120.059 120.400 -0.081 0.000 2.354 32 D HA 0.248 4.866 4.640 -0.037 0.000 0.247 32 D C -0.536 175.709 176.300 -0.090 0.000 1.138 32 D CA 0.055 54.011 54.000 -0.074 0.000 0.958 32 D CB 1.006 41.767 40.800 -0.065 0.000 1.144 32 D HN 0.007 nan 8.370 nan 0.000 0.458 33 S N 0.005 115.655 115.700 -0.084 0.000 2.454 33 S HA 0.605 5.052 4.470 -0.037 0.000 0.306 33 S C -1.095 173.436 174.600 -0.115 0.000 1.100 33 S CA -0.661 57.478 58.200 -0.101 0.000 1.087 33 S CB 0.526 63.679 63.200 -0.079 0.000 1.019 33 S HN 0.310 nan 8.310 nan 0.000 0.480 34 L N 5.673 126.802 121.223 -0.157 0.000 2.436 34 L HA 0.689 5.007 4.340 -0.037 0.000 0.268 34 L C -1.661 175.070 176.870 -0.232 0.000 0.974 34 L CA -0.320 54.400 54.840 -0.201 0.000 0.826 34 L CB 1.516 43.407 42.059 -0.279 0.000 1.291 34 L HN 0.636 nan 8.230 nan 0.000 0.406 35 I N 5.188 125.649 120.570 -0.181 0.000 2.339 35 I HA 0.298 4.446 4.170 -0.037 0.000 0.290 35 I C -1.124 174.999 176.117 0.009 0.000 0.994 35 I CA -0.639 60.575 61.300 -0.144 0.000 1.191 35 I CB 1.159 39.028 38.000 -0.219 0.000 1.343 35 I HN 0.486 nan 8.210 nan 0.000 0.458 36 Y N 4.024 124.347 120.300 0.037 0.000 2.367 36 Y HA 0.288 4.818 4.550 -0.034 0.000 0.342 36 Y C 0.661 176.658 175.900 0.161 0.000 0.979 36 Y CA -0.901 57.238 58.100 0.065 0.000 1.161 36 Y CB 1.621 40.118 38.460 0.061 0.000 1.155 36 Y HN 0.366 nan 8.280 nan 0.000 0.503 37 T N 6.024 120.738 114.554 0.268 0.000 2.788 37 T HA 0.526 4.854 4.350 -0.037 0.000 0.296 37 T C -0.174 174.553 174.700 0.044 0.000 1.009 37 T CA -0.576 61.655 62.100 0.220 0.000 0.949 37 T CB -0.241 68.742 68.868 0.191 0.000 0.946 37 T HN 0.452 nan 8.240 nan 0.000 0.453 38 I N 5.162 125.728 120.570 -0.006 0.000 2.517 38 I HA 0.059 4.206 4.170 -0.037 0.000 0.285 38 I C 2.039 178.077 176.117 -0.132 0.000 1.106 38 I CA -0.282 60.980 61.300 -0.064 0.000 1.402 38 I CB 1.165 39.146 38.000 -0.032 0.000 1.399 38 I HN 0.830 nan 8.210 nan 0.000 0.535 39 S N 5.868 121.430 115.700 -0.229 0.000 2.368 39 S HA -0.200 4.247 4.470 -0.037 0.000 0.226 39 S C 0.213 174.380 174.600 -0.722 0.000 1.044 39 S CA 1.145 59.023 58.200 -0.538 0.000 1.062 39 S CB -0.270 62.491 63.200 -0.731 0.000 0.931 39 S HN 0.544 nan 8.310 nan 0.000 0.440 40 Y N 1.830 121.988 120.300 -0.238 0.000 2.492 40 Y HA 0.651 5.180 4.550 -0.035 0.000 0.346 40 Y C -2.674 173.025 175.900 -0.335 0.000 0.997 40 Y CA -3.185 54.623 58.100 -0.486 0.000 1.025 40 Y CB 1.228 39.048 38.460 -1.067 0.000 1.263 40 Y HN 0.026 nan 8.280 nan 0.000 0.454 41 P HA 0.192 nan 4.420 nan 0.000 0.274 41 P C -2.401 174.784 177.300 -0.191 0.000 1.246 41 P CA -1.647 61.394 63.100 -0.099 0.000 0.795 41 P CB 1.482 33.153 31.700 -0.049 0.000 1.006 42 P HA -0.138 nan 4.420 nan 0.000 0.218 42 P C 1.163 178.406 177.300 -0.095 0.000 1.149 42 P CA 1.506 64.602 63.100 -0.007 0.000 0.817 42 P CB -0.045 31.706 31.700 0.086 0.000 0.785 43 E N -1.472 118.627 120.200 -0.169 0.000 2.204 43 E HA -0.217 4.111 4.350 -0.037 0.000 0.195 43 E C 1.762 177.992 176.600 -0.615 0.000 0.990 43 E CA 0.786 57.066 56.400 -0.200 0.000 0.821 43 E CB -1.329 28.375 29.700 0.008 0.000 0.750 43 E HN 0.372 nan 8.360 nan 0.000 0.477 44 Y N -0.259 119.231 120.300 -1.350 0.000 2.283 44 Y HA -0.284 4.245 4.550 -0.036 0.000 0.285 44 Y C 1.102 176.210 175.900 -1.320 0.000 1.176 44 Y CA 1.418 58.345 58.100 -1.955 0.000 1.229 44 Y CB -0.088 37.368 38.460 -1.673 0.000 0.975 44 Y HN 0.035 nan 8.280 nan 0.000 0.537 45 F N -0.307 119.404 119.950 -0.398 0.000 2.754 45 F HA 0.150 4.654 4.527 -0.039 0.000 0.297 45 F C 0.617 176.315 175.800 -0.170 0.000 1.122 45 F CA -0.106 57.743 58.000 -0.251 0.000 1.400 45 F CB -0.196 38.705 39.000 -0.164 0.000 1.117 45 F HN -0.186 nan 8.300 nan 0.000 0.587 46 L N 1.116 122.295 121.223 -0.074 0.000 2.436 46 L HA 0.126 4.443 4.340 -0.037 0.000 0.265 46 L C -1.039 175.820 176.870 -0.019 0.000 1.168 46 L CA -1.705 53.129 54.840 -0.009 0.000 0.815 46 L CB 0.228 42.295 42.059 0.014 0.000 1.109 46 L HN -0.159 nan 8.230 nan 0.000 0.462 47 P HA -0.186 nan 4.420 nan 0.000 0.215 47 P C 0.553 177.852 177.300 -0.001 0.000 1.157 47 P CA 1.192 64.288 63.100 -0.007 0.000 0.874 47 P CB 0.027 31.728 31.700 0.002 0.000 0.790 48 D N -1.800 118.609 120.400 0.016 0.000 2.324 48 D HA -0.089 4.529 4.640 -0.037 0.000 0.235 48 D C 0.103 176.412 176.300 0.014 0.000 1.095 48 D CA -0.406 53.598 54.000 0.006 0.000 0.871 48 D CB -1.296 39.506 40.800 0.004 0.000 0.906 48 D HN 0.092 nan 8.370 nan 0.000 0.522 49 F N 2.081 121.953 119.950 -0.130 0.000 2.533 49 F HA 0.206 4.709 4.527 -0.040 0.000 0.378 49 F C -1.312 174.401 175.800 -0.145 0.000 1.070 49 F CA -2.376 55.532 58.000 -0.152 0.000 1.172 49 F CB 0.897 39.748 39.000 -0.248 0.000 1.085 49 F HN -0.192 nan 8.300 nan 0.000 0.552 50 P HA 0.080 nan 4.420 nan 0.000 0.218 50 P C 0.008 176.956 177.300 -0.587 0.000 1.148 50 P CA 1.483 64.266 63.100 -0.529 0.000 0.822 50 P CB -0.145 31.282 31.700 -0.455 0.000 0.784 51 G N -1.925 106.214 108.800 -1.101 0.000 2.459 51 G HA2 -0.055 3.883 3.960 -0.037 0.000 0.685 51 G HA3 -0.055 3.883 3.960 -0.037 0.000 0.685 51 G C -1.167 173.586 174.900 -0.244 0.000 1.303 51 G CA -1.056 43.762 45.100 -0.471 0.000 0.907 51 G HN 0.131 nan 8.290 nan 0.000 0.632 52 L N 0.758 122.096 121.223 0.192 0.000 2.436 52 L HA 0.356 4.674 4.340 -0.037 0.000 0.265 52 L C 1.979 178.944 176.870 0.158 0.000 1.168 52 L CA -0.794 54.194 54.840 0.246 0.000 0.815 52 L CB 0.720 42.980 42.059 0.335 0.000 1.109 52 L HN 0.579 nan 8.230 nan 0.000 0.462 53 L N 2.379 123.709 121.223 0.178 0.000 2.201 53 L HA -0.011 4.306 4.340 -0.037 0.000 0.212 53 L C 0.687 177.692 176.870 0.226 0.000 1.105 53 L CA 1.023 56.018 54.840 0.259 0.000 0.775 53 L CB -0.200 42.015 42.059 0.259 0.000 0.913 53 L HN 0.679 nan 8.230 nan 0.000 0.440 54 M N -2.668 117.019 119.600 0.146 0.000 2.880 54 M HA 0.392 4.850 4.480 -0.037 0.000 0.269 54 M C -0.446 175.904 176.300 0.084 0.000 1.248 54 M CA -0.847 54.496 55.300 0.071 0.000 0.821 54 M CB 1.594 34.214 32.600 0.034 0.000 1.650 54 M HN -0.159 nan 8.290 nan 0.000 0.479 55 T N -0.794 113.789 114.554 0.049 0.000 2.813 55 T HA 0.344 4.672 4.350 -0.037 0.000 0.297 55 T C 1.097 175.825 174.700 0.046 0.000 1.036 55 T CA -0.611 61.529 62.100 0.065 0.000 1.044 55 T CB 1.012 69.901 68.868 0.036 0.000 0.993 55 T HN 0.487 nan 8.240 nan 0.000 0.535 56 V N 0.962 120.897 119.914 0.036 0.000 2.407 56 V HA -0.126 3.972 4.120 -0.037 0.000 0.248 56 V C 2.813 178.900 176.094 -0.012 0.000 1.055 56 V CA 2.161 64.448 62.300 -0.022 0.000 1.049 56 V CB -1.035 30.728 31.823 -0.099 0.000 0.662 56 V HN 1.057 nan 8.190 nan 0.000 0.455 57 E N 0.308 120.508 120.200 0.000 0.000 2.051 57 E HA -0.209 4.119 4.350 -0.037 0.000 0.192 57 E C 2.363 178.958 176.600 -0.008 0.000 0.991 57 E CA 1.698 58.096 56.400 -0.003 0.000 0.799 57 E CB -0.088 29.613 29.700 0.001 0.000 0.748 57 E HN 0.593 nan 8.360 nan 0.000 0.449 58 S N 0.508 116.202 115.700 -0.010 0.000 2.370 58 S HA -0.191 4.256 4.470 -0.037 0.000 0.226 58 S C 1.884 176.480 174.600 -0.008 0.000 1.033 58 S CA 1.344 59.533 58.200 -0.019 0.000 1.011 58 S CB -0.318 62.863 63.200 -0.032 0.000 0.852 58 S HN 0.279 nan 8.310 nan 0.000 0.457 59 R N 0.920 121.422 120.500 0.003 0.000 2.083 59 R HA -0.088 4.230 4.340 -0.037 0.000 0.237 59 R C 2.070 178.370 176.300 -0.000 0.000 1.137 59 R CA 1.496 57.602 56.100 0.010 0.000 0.951 59 R CB -0.499 29.811 30.300 0.017 0.000 0.851 59 R HN 0.249 nan 8.270 nan 0.000 0.434 60 V N 1.295 121.206 119.914 -0.005 0.000 2.343 60 V HA -0.227 3.871 4.120 -0.037 0.000 0.247 60 V C 2.293 178.384 176.094 -0.005 0.000 1.051 60 V CA 2.144 64.440 62.300 -0.007 0.000 1.036 60 V CB -0.554 31.265 31.823 -0.006 0.000 0.654 60 V HN 0.486 nan 8.190 nan 0.000 0.451 61 E N -0.624 119.573 120.200 -0.005 0.000 2.209 61 E HA -0.233 4.094 4.350 -0.037 0.000 0.196 61 E C 2.187 178.791 176.600 0.007 0.000 0.993 61 E CA 1.365 57.762 56.400 -0.005 0.000 0.819 61 E CB -0.032 29.659 29.700 -0.015 0.000 0.745 61 E HN 0.556 nan 8.360 nan 0.000 0.477 62 M N -0.299 119.313 119.600 0.020 0.000 2.357 62 M HA -0.009 4.449 4.480 -0.037 0.000 0.266 62 M C 2.189 178.560 176.300 0.119 0.000 1.095 62 M CA 0.464 55.803 55.300 0.064 0.000 1.156 62 M CB 0.142 32.780 32.600 0.064 0.000 1.365 62 M HN 0.153 nan 8.290 nan 0.000 0.447 63 L N -0.582 120.658 121.223 0.028 0.000 2.083 63 L HA -0.173 4.145 4.340 -0.037 0.000 0.209 63 L C 2.659 179.568 176.870 0.065 0.000 1.083 63 L CA 1.205 56.026 54.840 -0.030 0.000 0.752 63 L CB -0.701 41.278 42.059 -0.135 0.000 0.899 63 L HN 0.339 nan 8.230 nan 0.000 0.433 64 S N -0.043 115.678 115.700 0.035 0.000 2.442 64 S HA -0.195 4.252 4.470 -0.037 0.000 0.236 64 S C 2.041 176.652 174.600 0.018 0.000 1.007 64 S CA 0.976 59.187 58.200 0.018 0.000 0.965 64 S CB -0.133 63.067 63.200 -0.001 0.000 0.773 64 S HN 0.266 nan 8.310 nan 0.000 0.504 65 R N -0.823 119.700 120.500 0.038 0.000 2.235 65 R HA 0.137 4.454 4.340 -0.037 0.000 0.213 65 R C 1.282 177.454 176.300 -0.213 0.000 1.059 65 R CA 1.419 57.464 56.100 -0.093 0.000 0.997 65 R CB -0.323 29.890 30.300 -0.144 0.000 0.884 65 R HN 0.645 nan 8.270 nan 0.000 0.462 66 Y N -2.064 118.182 120.300 -0.089 0.000 2.396 66 Y HA 0.449 4.983 4.550 -0.027 0.000 0.292 66 Y C 0.694 176.534 175.900 -0.100 0.000 1.128 66 Y CA 0.297 58.337 58.100 -0.100 0.000 1.194 66 Y CB 0.534 38.914 38.460 -0.134 0.000 1.124 66 Y HN 0.035 nan 8.280 nan 0.000 0.543 67 A N -0.319 122.534 122.820 0.055 0.000 2.540 67 A HA 0.469 4.767 4.320 -0.037 0.000 0.291 67 A C -1.206 176.361 177.584 -0.029 0.000 1.083 67 A CA -1.021 51.009 52.037 -0.012 0.000 0.650 67 A CB 0.362 19.339 19.000 -0.039 0.000 1.292 67 A HN 0.079 nan 8.150 nan 0.000 0.435 68 R N 0.303 120.779 120.500 -0.041 0.000 2.537 68 R HA 0.326 4.644 4.340 -0.037 0.000 0.281 68 R C -0.825 175.449 176.300 -0.042 0.000 0.988 68 R CA 1.235 57.313 56.100 -0.037 0.000 1.077 68 R CB 0.059 30.333 30.300 -0.044 0.000 0.932 68 R HN 0.628 nan 8.270 nan 0.000 0.409 69 T N 4.096 118.639 114.554 -0.019 0.000 2.812 69 T HA 0.366 4.694 4.350 -0.037 0.000 0.282 69 T C -0.988 173.737 174.700 0.042 0.000 0.990 69 T CA -0.618 61.478 62.100 -0.007 0.000 0.960 69 T CB 1.692 70.550 68.868 -0.017 0.000 0.948 69 T HN 0.278 nan 8.240 nan 0.000 0.438 70 V N 3.874 123.854 119.914 0.110 0.000 2.495 70 V HA 0.394 4.492 4.120 -0.037 0.000 0.298 70 V C 0.001 176.191 176.094 0.160 0.000 1.031 70 V CA -0.825 61.579 62.300 0.174 0.000 0.871 70 V CB 1.977 33.994 31.823 0.324 0.000 0.988 70 V HN 0.718 nan 8.190 nan 0.000 0.432 71 V N 6.509 126.467 119.914 0.072 0.000 2.455 71 V HA 0.294 4.392 4.120 -0.037 0.000 0.273 71 V C 0.131 176.200 176.094 -0.041 0.000 1.045 71 V CA -0.238 62.068 62.300 0.011 0.000 0.976 71 V CB 1.120 32.932 31.823 -0.019 0.000 0.993 71 V HN 0.575 nan 8.190 nan 0.000 0.475 72 L N 4.347 125.503 121.223 -0.112 0.000 2.264 72 L HA 0.393 4.711 4.340 -0.037 0.000 0.289 72 L C 0.166 176.956 176.870 -0.133 0.000 1.044 72 L CA -0.458 54.244 54.840 -0.231 0.000 0.807 72 L CB 1.306 43.135 42.059 -0.384 0.000 1.192 72 L HN 0.605 nan 8.230 nan 0.000 0.425 73 D N 2.584 122.940 120.400 -0.075 0.000 2.339 73 D HA -0.058 4.559 4.640 -0.037 0.000 0.256 73 D C 0.753 177.046 176.300 -0.012 0.000 1.214 73 D CA -0.075 53.925 54.000 0.000 0.000 0.877 73 D CB 0.810 41.661 40.800 0.085 0.000 1.111 73 D HN 0.370 nan 8.370 nan 0.000 0.478 74 F N 4.528 124.378 119.950 -0.166 0.000 2.087 74 F HA -0.265 4.238 4.527 -0.040 0.000 0.299 74 F C 1.368 177.009 175.800 -0.266 0.000 1.100 74 F CA 1.634 59.488 58.000 -0.242 0.000 1.226 74 F CB -0.314 38.503 39.000 -0.305 0.000 0.983 74 F HN 0.378 nan 8.300 nan 0.000 0.479 75 F N 0.262 120.210 119.950 -0.004 0.000 2.216 75 F HA -0.080 4.426 4.527 -0.034 0.000 0.300 75 F C 2.513 178.214 175.800 -0.165 0.000 1.085 75 F CA 1.471 59.394 58.000 -0.129 0.000 1.326 75 F CB -0.841 38.191 39.000 0.054 0.000 1.027 75 F HN -0.157 nan 8.300 nan 0.000 0.497 76 R N 0.203 120.742 120.500 0.064 0.000 2.236 76 R HA 0.029 4.347 4.340 -0.037 0.000 0.208 76 R C 1.911 178.218 176.300 0.013 0.000 1.036 76 R CA 1.057 57.188 56.100 0.052 0.000 1.001 76 R CB -0.153 30.207 30.300 0.100 0.000 0.896 76 R HN 0.502 nan 8.270 nan 0.000 0.464 77 I N -2.749 117.758 120.570 -0.104 0.000 4.244 77 I HA 0.075 4.223 4.170 -0.037 0.000 0.318 77 I C 1.567 177.591 176.117 -0.156 0.000 1.282 77 I CA -0.072 61.201 61.300 -0.046 0.000 1.276 77 I CB -0.059 37.924 38.000 -0.027 0.000 1.183 77 I HN -0.100 nan 8.210 nan 0.000 0.431 78 K N 1.406 121.544 120.400 -0.435 0.000 2.173 78 K HA -0.209 4.088 4.320 -0.037 0.000 0.207 78 K C 0.707 177.171 176.600 -0.226 0.000 1.046 78 K CA 2.262 58.267 56.287 -0.471 0.000 0.929 78 K CB -0.538 31.440 32.500 -0.869 0.000 0.720 78 K HN 0.378 nan 8.250 nan 0.000 0.453 79 D N 0.881 121.190 120.400 -0.153 0.000 2.339 79 D HA 0.128 4.746 4.640 -0.037 0.000 0.217 79 D C 0.561 176.841 176.300 -0.033 0.000 1.050 79 D CA 0.128 54.079 54.000 -0.082 0.000 0.856 79 D CB 0.120 40.884 40.800 -0.060 0.000 0.922 79 D HN 0.212 nan 8.370 nan 0.000 0.518 80 L N 1.286 122.514 121.223 0.008 0.000 2.436 80 L HA 0.142 4.460 4.340 -0.037 0.000 0.265 80 L C 1.270 178.170 176.870 0.050 0.000 1.168 80 L CA -0.304 54.577 54.840 0.069 0.000 0.815 80 L CB 0.553 42.724 42.059 0.187 0.000 1.109 80 L HN -0.074 nan 8.230 nan 0.000 0.462 81 T N -1.410 113.174 114.554 0.049 0.000 2.849 81 T HA 0.222 4.550 4.350 -0.037 0.000 0.284 81 T C -1.959 172.770 174.700 0.049 0.000 1.004 81 T CA -1.704 60.390 62.100 -0.009 0.000 1.021 81 T CB 1.257 70.122 68.868 -0.004 0.000 1.013 81 T HN 0.335 nan 8.240 nan 0.000 0.527 82 P HA -0.107 nan 4.420 nan 0.000 0.215 82 P C 1.362 178.837 177.300 0.291 0.000 1.157 82 P CA 1.113 64.118 63.100 -0.160 0.000 0.874 82 P CB 0.056 30.924 31.700 -1.386 0.000 0.790 83 E N -0.703 119.626 120.200 0.215 0.000 2.038 83 E HA -0.135 4.193 4.350 -0.037 0.000 0.195 83 E C 2.311 179.079 176.600 0.280 0.000 1.000 83 E CA 1.763 58.395 56.400 0.386 0.000 0.803 83 E CB -1.514 28.353 29.700 0.278 0.000 0.750 83 E HN 0.205 nan 8.360 nan 0.000 0.448 84 G N -0.128 108.791 108.800 0.199 0.000 2.442 84 G HA2 -0.297 3.641 3.960 -0.037 0.000 0.219 84 G HA3 -0.297 3.641 3.960 -0.037 0.000 0.219 84 G C 1.504 176.515 174.900 0.186 0.000 1.141 84 G CA 0.751 45.938 45.100 0.144 0.000 0.763 84 G HN 0.276 nan 8.290 nan 0.000 0.554 85 F N 1.178 121.244 119.950 0.194 0.000 2.075 85 F HA -0.099 4.403 4.527 -0.043 0.000 0.297 85 F C 2.745 178.677 175.800 0.221 0.000 1.113 85 F CA 1.640 59.790 58.000 0.250 0.000 1.218 85 F CB -0.318 38.845 39.000 0.272 0.000 0.984 85 F HN 0.006 nan 8.300 nan 0.000 0.472 86 V N 0.711 120.879 119.914 0.424 0.000 2.287 86 V HA -0.352 3.746 4.120 -0.037 0.000 0.248 86 V C 2.391 178.538 176.094 0.088 0.000 1.053 86 V CA 2.369 64.839 62.300 0.283 0.000 1.027 86 V CB -0.906 31.156 31.823 0.398 0.000 0.646 86 V HN 0.487 nan 8.190 nan 0.000 0.447 87 E N 0.183 120.434 120.200 0.084 0.000 2.085 87 E HA -0.291 4.037 4.350 -0.037 0.000 0.194 87 E C 2.412 178.951 176.600 -0.101 0.000 0.994 87 E CA 1.741 58.145 56.400 0.007 0.000 0.801 87 E CB -0.107 29.607 29.700 0.023 0.000 0.743 87 E HN 0.506 nan 8.360 nan 0.000 0.453 88 R N -1.584 118.790 120.500 -0.210 0.000 2.210 88 R HA -0.040 4.278 4.340 -0.037 0.000 0.203 88 R C 0.944 176.849 176.300 -0.657 0.000 1.010 88 R CA 0.869 56.696 56.100 -0.456 0.000 1.008 88 R CB 0.212 30.140 30.300 -0.621 0.000 0.923 88 R HN 0.243 nan 8.270 nan 0.000 0.469 89 Y N -1.505 118.576 120.300 -0.365 0.000 2.423 89 Y HA 0.265 4.794 4.550 -0.035 0.000 0.257 89 Y C 1.036 176.920 175.900 -0.028 0.000 1.087 89 Y CA -0.121 57.787 58.100 -0.319 0.000 1.258 89 Y CB 0.923 38.877 38.460 -0.843 0.000 1.237 89 Y HN -0.088 nan 8.280 nan 0.000 0.517 90 L N -0.717 120.545 121.223 0.064 0.000 2.959 90 L HA 0.280 4.598 4.340 -0.037 0.000 0.259 90 L C 0.261 177.165 176.870 0.057 0.000 1.185 90 L CA -0.040 54.866 54.840 0.111 0.000 0.998 90 L CB 0.332 42.480 42.059 0.148 0.000 1.337 90 L HN -0.091 nan 8.230 nan 0.000 0.555 91 S N 0.655 116.368 115.700 0.021 0.000 2.537 91 S HA 0.291 4.739 4.470 -0.037 0.000 0.286 91 S C 1.182 175.787 174.600 0.009 0.000 1.299 91 S CA 0.738 58.944 58.200 0.009 0.000 1.067 91 S CB 0.746 63.937 63.200 -0.015 0.000 0.864 91 S HN 0.655 nan 8.310 nan 0.000 0.494 92 G N 2.197 111.002 108.800 0.008 0.000 2.176 92 G HA2 -0.206 3.732 3.960 -0.037 0.000 0.252 92 G HA3 -0.206 3.732 3.960 -0.037 0.000 0.252 92 G C -0.136 174.765 174.900 0.001 0.000 1.024 92 G CA -0.006 45.094 45.100 0.001 0.000 0.755 92 G HN 0.703 nan 8.290 nan 0.000 0.507 93 V N 1.006 120.928 119.914 0.013 0.000 2.409 93 V HA 0.548 4.646 4.120 -0.037 0.000 0.291 93 V C 1.270 177.376 176.094 0.020 0.000 1.020 93 V CA 0.331 62.637 62.300 0.010 0.000 0.848 93 V CB 1.636 33.472 31.823 0.023 0.000 0.990 93 V HN 0.646 nan 8.190 nan 0.000 0.430 94 S N 3.178 118.886 115.700 0.014 0.000 2.470 94 S HA 0.428 4.875 4.470 -0.037 0.000 0.222 94 S C 0.684 175.312 174.600 0.047 0.000 1.024 94 S CA 0.400 58.616 58.200 0.026 0.000 0.931 94 S CB 0.453 63.667 63.200 0.024 0.000 0.791 94 S HN 1.074 nan 8.310 nan 0.000 0.513 95 A N 1.446 124.298 122.820 0.054 0.000 2.455 95 A HA 0.720 5.018 4.320 -0.037 0.000 0.300 95 A C -0.709 176.922 177.584 0.078 0.000 1.040 95 A CA -0.713 51.388 52.037 0.107 0.000 0.697 95 A CB 1.781 20.910 19.000 0.216 0.000 1.265 95 A HN 0.930 nan 8.150 nan 0.000 0.407 96 V N -0.000 119.971 119.914 0.095 0.000 2.735 96 V HA 0.869 4.967 4.120 -0.037 0.000 0.310 96 V C -0.750 175.392 176.094 0.080 0.000 1.061 96 V CA -0.777 61.547 62.300 0.040 0.000 0.913 96 V CB 1.437 33.251 31.823 -0.014 0.000 1.005 96 V HN 0.718 nan 8.190 nan 0.000 0.428 97 V N 5.496 125.428 119.914 0.031 0.000 2.357 97 V HA 0.746 4.844 4.120 -0.037 0.000 0.284 97 V C 0.140 176.217 176.094 -0.027 0.000 1.018 97 V CA -0.022 62.312 62.300 0.056 0.000 0.841 97 V CB 1.240 33.075 31.823 0.020 0.000 0.991 97 V HN 1.161 nan 8.190 nan 0.000 0.437 98 V N 2.196 122.079 119.914 -0.051 0.000 3.130 98 V HA 1.018 5.116 4.120 -0.037 0.000 0.310 98 V C 0.416 176.526 176.094 0.026 0.000 1.158 98 V CA -0.478 61.740 62.300 -0.137 0.000 1.029 98 V CB 1.663 33.168 31.823 -0.531 0.000 1.057 98 V HN 0.819 nan 8.190 nan 0.000 0.436 99 G N 1.031 109.877 108.800 0.076 0.000 2.599 99 G HA2 0.450 4.388 3.960 -0.037 0.000 0.264 99 G HA3 0.450 4.388 3.960 -0.037 0.000 0.264 99 G C -0.014 174.976 174.900 0.150 0.000 1.200 99 G CA -0.841 44.337 45.100 0.131 0.000 0.896 99 G HN 0.826 nan 8.290 nan 0.000 0.536 100 R N 0.232 120.812 120.500 0.132 0.000 2.784 100 R HA 0.063 4.381 4.340 -0.037 0.000 0.266 100 R C 0.135 176.520 176.300 0.142 0.000 1.044 100 R CA 0.124 56.299 56.100 0.125 0.000 1.151 100 R CB -0.005 30.351 30.300 0.093 0.000 1.037 100 R HN 0.731 nan 8.270 nan 0.000 0.478 101 D N 0.235 120.712 120.400 0.128 0.000 2.811 101 D HA -0.254 4.363 4.640 -0.037 0.000 0.231 101 D C -0.137 176.240 176.300 0.127 0.000 1.157 101 D CA 0.811 54.872 54.000 0.102 0.000 0.716 101 D CB -1.193 39.642 40.800 0.059 0.000 1.077 101 D HN 0.384 nan 8.370 nan 0.000 0.428 102 F N 1.446 121.422 119.950 0.044 0.000 2.563 102 F HA 0.224 4.749 4.527 -0.002 0.000 0.363 102 F C 0.764 176.595 175.800 0.051 0.000 1.123 102 F CA 0.261 58.291 58.000 0.049 0.000 1.307 102 F CB 0.518 39.566 39.000 0.079 0.000 1.115 102 F HN -0.174 nan 8.300 nan 0.000 0.592 103 R N 5.994 125.977 120.500 -0.860 0.000 2.771 103 R HA 0.570 4.888 4.340 -0.037 0.000 0.274 103 R C -1.611 174.183 176.300 -0.844 0.000 0.987 103 R CA -0.757 54.923 56.100 -0.700 0.000 0.908 103 R CB 2.218 32.290 30.300 -0.380 0.000 1.213 103 R HN 0.769 nan 8.270 nan 0.000 0.468 104 F N -2.326 117.196 119.950 -0.713 0.000 2.741 104 F HA 0.667 5.173 4.527 -0.035 0.000 0.311 104 F C -0.085 175.446 175.800 -0.449 0.000 1.149 104 F CA -0.371 57.231 58.000 -0.664 0.000 0.930 104 F CB 1.147 39.589 39.000 -0.930 0.000 1.312 104 F HN 0.811 nan 8.300 nan 0.000 0.450 105 G N 1.737 110.433 108.800 -0.174 0.000 2.781 105 G HA2 0.069 4.007 3.960 -0.037 0.000 0.683 105 G HA3 0.069 4.007 3.960 -0.037 0.000 0.683 105 G C -1.042 173.737 174.900 -0.201 0.000 1.390 105 G CA -0.550 44.460 45.100 -0.150 0.000 0.850 105 G HN 1.081 nan 8.290 nan 0.000 0.557 106 K N 1.203 121.515 120.400 -0.146 0.000 2.530 106 K HA 0.137 4.435 4.320 -0.037 0.000 0.280 106 K C 1.355 177.857 176.600 -0.162 0.000 1.004 106 K CA 1.298 57.505 56.287 -0.134 0.000 1.071 106 K CB -0.129 32.310 32.500 -0.101 0.000 0.876 106 K HN 0.915 nan 8.250 nan 0.000 0.487 107 N N 2.644 121.265 118.700 -0.132 0.000 2.725 107 N HA -0.267 4.451 4.740 -0.037 0.000 0.249 107 N C -0.394 175.013 175.510 -0.171 0.000 1.103 107 N CA 1.125 54.098 53.050 -0.127 0.000 0.707 107 N CB -1.851 36.568 38.487 -0.113 0.000 1.043 107 N HN 0.873 nan 8.380 nan 0.000 0.553 108 A N -1.132 121.562 122.820 -0.211 0.000 2.715 108 A HA -0.306 3.991 4.320 -0.037 0.000 0.301 108 A C 1.678 179.059 177.584 -0.338 0.000 1.515 108 A CA 1.751 53.619 52.037 -0.281 0.000 0.816 108 A CB -1.943 16.933 19.000 -0.207 0.000 1.004 108 A HN 1.192 nan 8.150 nan 0.000 0.483 109 S N -1.189 114.286 115.700 -0.375 0.000 2.489 109 S HA 0.338 4.786 4.470 -0.037 0.000 0.228 109 S C 1.096 175.355 174.600 -0.569 0.000 0.995 109 S CA 0.720 58.692 58.200 -0.380 0.000 0.934 109 S CB -0.148 62.862 63.200 -0.318 0.000 0.771 109 S HN 1.939 nan 8.310 nan 0.000 0.522 110 G N 1.887 110.115 108.800 -0.953 0.000 2.348 110 G HA2 0.560 4.498 3.960 -0.037 0.000 0.312 110 G HA3 0.560 4.498 3.960 -0.037 0.000 0.312 110 G C -0.507 173.772 174.900 -1.035 0.000 1.126 110 G CA -0.736 43.472 45.100 -1.488 0.000 0.865 110 G HN 0.576 nan 8.290 nan 0.000 0.474 111 N N -0.091 118.419 118.700 -0.317 0.000 3.229 111 N HA 0.588 5.306 4.740 -0.037 0.000 0.315 111 N C 1.104 176.848 175.510 0.390 0.000 1.520 111 N CA -0.136 52.958 53.050 0.074 0.000 0.769 111 N CB 0.815 39.316 38.487 0.022 0.000 1.766 111 N HN 0.409 nan 8.380 nan 0.000 0.618 112 A N 0.068 123.089 122.820 0.334 0.000 1.902 112 A HA -0.081 4.216 4.320 -0.037 0.000 0.217 112 A C 1.969 179.682 177.584 0.216 0.000 1.181 112 A CA 2.012 54.222 52.037 0.289 0.000 0.623 112 A CB -1.400 17.718 19.000 0.196 0.000 0.818 112 A HN 0.611 nan 8.150 nan 0.000 0.443 113 S N -0.981 114.821 115.700 0.170 0.000 2.359 113 S HA -0.210 4.238 4.470 -0.037 0.000 0.222 113 S C 1.663 176.352 174.600 0.148 0.000 1.038 113 S CA 1.710 59.985 58.200 0.124 0.000 1.051 113 S CB -0.631 62.630 63.200 0.101 0.000 0.944 113 S HN 0.632 nan 8.310 nan 0.000 0.433 114 F N 2.283 122.285 119.950 0.087 0.000 2.063 114 F HA -0.203 4.299 4.527 -0.041 0.000 0.298 114 F C 1.940 177.844 175.800 0.174 0.000 1.109 114 F CA 1.518 59.584 58.000 0.110 0.000 1.212 114 F CB -0.525 38.528 39.000 0.088 0.000 0.973 114 F HN 0.116 nan 8.300 nan 0.000 0.480 115 L N -0.303 121.115 121.223 0.326 0.000 2.079 115 L HA -0.257 4.061 4.340 -0.037 0.000 0.210 115 L C 2.655 179.537 176.870 0.020 0.000 1.081 115 L CA 1.588 56.553 54.840 0.209 0.000 0.752 115 L CB -0.649 41.591 42.059 0.303 0.000 0.896 115 L HN 0.143 nan 8.230 nan 0.000 0.433 116 R N 0.172 120.684 120.500 0.019 0.000 2.075 116 R HA -0.127 4.191 4.340 -0.037 0.000 0.232 116 R C 2.208 178.467 176.300 -0.069 0.000 1.126 116 R CA 1.113 57.201 56.100 -0.020 0.000 0.963 116 R CB -0.130 30.168 30.300 -0.004 0.000 0.858 116 R HN 0.293 nan 8.270 nan 0.000 0.435 117 K N 0.354 120.684 120.400 -0.117 0.000 2.442 117 K HA -0.071 4.227 4.320 -0.037 0.000 0.198 117 K C 1.154 177.648 176.600 -0.178 0.000 1.044 117 K CA 0.769 56.971 56.287 -0.142 0.000 0.948 117 K CB 0.195 32.596 32.500 -0.165 0.000 0.762 117 K HN -0.035 nan 8.250 nan 0.000 0.472 118 K N -0.309 119.962 120.400 -0.216 0.000 2.410 118 K HA 0.085 4.383 4.320 -0.037 0.000 0.200 118 K C 0.834 177.392 176.600 -0.071 0.000 1.023 118 K CA 0.501 56.689 56.287 -0.165 0.000 1.149 118 K CB 1.103 33.484 32.500 -0.199 0.000 0.859 118 K HN 0.348 nan 8.250 nan 0.000 0.514 119 G N 0.981 109.747 108.800 -0.057 0.000 2.205 119 G HA2 -0.260 3.678 3.960 -0.037 0.000 0.261 119 G HA3 -0.260 3.678 3.960 -0.037 0.000 0.261 119 G C 0.273 175.166 174.900 -0.012 0.000 0.980 119 G CA 0.300 45.384 45.100 -0.028 0.000 0.632 119 G HN 0.145 nan 8.290 nan 0.000 0.533 120 V N 1.382 121.293 119.914 -0.004 0.000 2.530 120 V HA 0.400 4.498 4.120 -0.037 0.000 0.282 120 V C 0.585 176.678 176.094 -0.002 0.000 1.048 120 V CA -0.352 61.957 62.300 0.016 0.000 0.997 120 V CB 1.453 33.305 31.823 0.049 0.000 0.987 120 V HN 0.402 nan 8.190 nan 0.000 0.477 121 E N 3.103 123.294 120.200 -0.015 0.000 2.259 121 E HA 0.441 4.769 4.350 -0.037 0.000 0.281 121 E C -1.070 175.459 176.600 -0.119 0.000 1.027 121 E CA -0.491 55.852 56.400 -0.095 0.000 0.838 121 E CB 1.902 31.522 29.700 -0.133 0.000 1.066 121 E HN 0.462 nan 8.360 nan 0.000 0.401 122 V N 4.275 124.091 119.914 -0.165 0.000 2.347 122 V HA 0.162 4.259 4.120 -0.037 0.000 0.280 122 V C -0.992 174.984 176.094 -0.198 0.000 1.021 122 V CA -0.735 61.507 62.300 -0.097 0.000 0.847 122 V CB 0.180 32.005 31.823 0.004 0.000 0.990 122 V HN 0.592 nan 8.190 nan 0.000 0.444 123 Y N 2.805 123.119 120.300 0.024 0.000 2.454 123 Y HA 0.348 4.897 4.550 -0.002 0.000 0.345 123 Y C 0.897 176.816 175.900 0.032 0.000 0.970 123 Y CA -0.454 57.669 58.100 0.038 0.000 1.204 123 Y CB 0.704 39.187 38.460 0.038 0.000 1.122 123 Y HN 0.594 nan 8.280 nan 0.000 0.514 124 E N 4.656 124.942 120.200 0.143 0.000 1.996 124 E HA 0.191 4.519 4.350 -0.037 0.000 0.280 124 E C -0.504 176.172 176.600 0.127 0.000 1.092 124 E CA -0.493 55.978 56.400 0.118 0.000 0.862 124 E CB 0.688 30.445 29.700 0.096 0.000 1.066 124 E HN 0.429 nan 8.360 nan 0.000 0.396 125 I N 3.188 123.834 120.570 0.126 0.000 2.496 125 I HA 0.022 4.169 4.170 -0.037 0.000 0.285 125 I C 1.023 177.202 176.117 0.105 0.000 1.080 125 I CA -0.190 61.181 61.300 0.117 0.000 1.404 125 I CB 0.078 38.148 38.000 0.116 0.000 1.403 125 I HN 0.353 nan 8.210 nan 0.000 0.539 126 E N 4.344 124.598 120.200 0.091 0.000 2.373 126 E HA 0.062 4.390 4.350 -0.037 0.000 0.267 126 E C -0.557 176.089 176.600 0.077 0.000 1.032 126 E CA -0.386 56.060 56.400 0.078 0.000 0.889 126 E CB 0.697 30.436 29.700 0.065 0.000 0.984 126 E HN 0.350 nan 8.360 nan 0.000 0.425 127 D N 0.923 121.365 120.400 0.069 0.000 2.423 127 D HA 0.040 4.658 4.640 -0.037 0.000 0.238 127 D C -0.204 176.123 176.300 0.046 0.000 1.142 127 D CA -0.051 53.985 54.000 0.061 0.000 0.884 127 D CB 0.764 41.591 40.800 0.046 0.000 1.199 127 D HN -0.008 nan 8.370 nan 0.000 0.438 128 V N 2.185 122.121 119.914 0.038 0.000 2.583 128 V HA 0.221 4.319 4.120 -0.037 0.000 0.287 128 V C 0.397 176.503 176.094 0.020 0.000 1.051 128 V CA -0.584 61.732 62.300 0.027 0.000 1.010 128 V CB 1.318 33.155 31.823 0.023 0.000 0.988 128 V HN 0.355 nan 8.190 nan 0.000 0.478 129 V N 3.438 123.365 119.914 0.022 0.000 2.459 129 V HA 0.814 4.912 4.120 -0.037 0.000 0.295 129 V C -0.494 175.611 176.094 0.019 0.000 1.029 129 V CA -0.591 61.728 62.300 0.032 0.000 0.874 129 V CB 1.592 33.432 31.823 0.028 0.000 0.985 129 V HN 0.475 nan 8.190 nan 0.000 0.438 130 V N 4.748 124.690 119.914 0.048 0.000 2.588 130 V HA 0.466 4.564 4.120 -0.037 0.000 0.304 130 V C 0.015 176.118 176.094 0.014 0.000 1.042 130 V CA -0.474 61.795 62.300 -0.051 0.000 0.877 130 V CB 1.460 33.113 31.823 -0.283 0.000 0.996 130 V HN 1.113 nan 8.190 nan 0.000 0.425 131 Q N 3.375 123.159 119.800 -0.027 0.000 2.443 131 Q HA -0.241 4.077 4.340 -0.037 0.000 0.337 131 Q C 1.254 177.289 176.000 0.057 0.000 1.401 131 Q CA 0.860 56.671 55.803 0.014 0.000 0.943 131 Q CB -1.360 27.391 28.738 0.023 0.000 1.177 131 Q HN 1.605 nan 8.270 nan 0.000 0.394 132 G N -0.841 107.983 108.800 0.039 0.000 2.200 132 G HA2 -0.364 3.574 3.960 -0.037 0.000 0.268 132 G HA3 -0.364 3.574 3.960 -0.037 0.000 0.268 132 G C 0.002 174.934 174.900 0.053 0.000 0.986 132 G CA 0.968 46.092 45.100 0.039 0.000 0.677 132 G HN 0.250 nan 8.290 nan 0.000 0.532 133 K N 0.097 120.556 120.400 0.097 0.000 2.221 133 K HA 0.451 4.749 4.320 -0.037 0.000 0.258 133 K C 0.403 177.060 176.600 0.095 0.000 0.944 133 K CA -0.903 55.441 56.287 0.094 0.000 0.823 133 K CB 1.475 34.050 32.500 0.125 0.000 1.113 133 K HN 0.254 nan 8.250 nan 0.000 0.431 134 R N 1.272 121.785 120.500 0.022 0.000 2.316 134 R HA 0.183 4.501 4.340 -0.037 0.000 0.314 134 R C 0.064 176.336 176.300 -0.047 0.000 1.069 134 R CA -0.456 55.645 56.100 0.002 0.000 0.959 134 R CB 0.488 30.781 30.300 -0.011 0.000 0.987 134 R HN 0.256 nan 8.270 nan 0.000 0.446 135 V N 2.842 122.731 119.914 -0.042 0.000 2.763 135 V HA 0.130 4.228 4.120 -0.037 0.000 0.306 135 V C 0.532 176.396 176.094 -0.383 0.000 1.059 135 V CA 0.349 62.538 62.300 -0.185 0.000 1.138 135 V CB 0.913 32.599 31.823 -0.228 0.000 0.940 135 V HN 1.062 nan 8.190 nan 0.000 0.489 136 S N 1.530 116.922 115.700 -0.514 0.000 2.622 136 S HA 0.219 4.667 4.470 -0.037 0.000 0.275 136 S C 0.295 174.855 174.600 -0.067 0.000 1.112 136 S CA -0.057 57.989 58.200 -0.258 0.000 0.837 136 S CB 1.108 64.268 63.200 -0.067 0.000 1.082 136 S HN 0.456 nan 8.310 nan 0.000 0.456 137 S N 1.439 117.272 115.700 0.222 0.000 2.383 137 S HA -0.094 4.354 4.470 -0.037 0.000 0.229 137 S C 1.932 176.562 174.600 0.050 0.000 1.030 137 S CA 1.925 60.249 58.200 0.208 0.000 1.002 137 S CB -0.650 62.702 63.200 0.254 0.000 0.829 137 S HN 0.706 nan 8.310 nan 0.000 0.467 138 S N 1.509 117.218 115.700 0.016 0.000 2.348 138 S HA -0.050 4.397 4.470 -0.037 0.000 0.221 138 S C 1.844 176.376 174.600 -0.114 0.000 1.033 138 S CA 1.167 59.339 58.200 -0.047 0.000 1.010 138 S CB -0.506 62.678 63.200 -0.027 0.000 0.891 138 S HN 0.452 nan 8.310 nan 0.000 0.442 139 L N 1.421 122.551 121.223 -0.154 0.000 2.012 139 L HA -0.097 4.221 4.340 -0.037 0.000 0.210 139 L C 2.008 178.719 176.870 -0.266 0.000 1.073 139 L CA 1.600 56.288 54.840 -0.252 0.000 0.748 139 L CB -0.316 41.514 42.059 -0.383 0.000 0.891 139 L HN 0.291 nan 8.230 nan 0.000 0.431 140 I N -0.827 119.615 120.570 -0.212 0.000 2.315 140 I HA -0.262 3.886 4.170 -0.037 0.000 0.248 140 I C 2.632 178.655 176.117 -0.157 0.000 1.117 140 I CA 0.953 62.166 61.300 -0.145 0.000 1.404 140 I CB -0.249 37.741 38.000 -0.017 0.000 1.071 140 I HN 0.204 nan 8.210 nan 0.000 0.419 141 R N 0.876 121.287 120.500 -0.148 0.000 2.120 141 R HA -0.100 4.218 4.340 -0.037 0.000 0.234 141 R C 2.093 178.262 176.300 -0.219 0.000 1.123 141 R CA 1.145 57.128 56.100 -0.195 0.000 0.975 141 R CB -0.148 30.037 30.300 -0.190 0.000 0.866 141 R HN 0.372 nan 8.270 nan 0.000 0.446 142 N N 0.022 118.608 118.700 -0.189 0.000 2.216 142 N HA -0.081 4.637 4.740 -0.037 0.000 0.183 142 N C 1.624 177.032 175.510 -0.171 0.000 1.017 142 N CA 0.972 53.919 53.050 -0.171 0.000 0.861 142 N CB 0.057 38.455 38.487 -0.149 0.000 0.986 142 N HN 0.227 nan 8.380 nan 0.000 0.428 143 L N 0.487 121.604 121.223 -0.175 0.000 2.141 143 L HA -0.082 4.236 4.340 -0.037 0.000 0.209 143 L C 2.253 179.013 176.870 -0.184 0.000 1.094 143 L CA 0.623 55.375 54.840 -0.145 0.000 0.763 143 L CB -0.399 41.599 42.059 -0.102 0.000 0.908 143 L HN -0.058 nan 8.230 nan 0.000 0.437 144 V N -0.404 119.341 119.914 -0.281 0.000 2.358 144 V HA -0.254 3.843 4.120 -0.037 0.000 0.246 144 V C 2.456 178.389 176.094 -0.269 0.000 1.047 144 V CA 1.585 63.637 62.300 -0.413 0.000 1.035 144 V CB -0.418 30.956 31.823 -0.749 0.000 0.658 144 V HN 0.495 nan 8.190 nan 0.000 0.452 145 Q N -0.384 119.283 119.800 -0.222 0.000 2.167 145 Q HA -0.180 4.137 4.340 -0.037 0.000 0.202 145 Q C 1.897 177.813 176.000 -0.140 0.000 0.970 145 Q CA 1.281 56.989 55.803 -0.159 0.000 0.855 145 Q CB -0.080 28.568 28.738 -0.149 0.000 0.911 145 Q HN 0.683 nan 8.270 nan 0.000 0.438 146 E N -0.585 119.522 120.200 -0.156 0.000 2.489 146 E HA 0.039 4.367 4.350 -0.037 0.000 0.193 146 E C 0.747 177.189 176.600 -0.263 0.000 1.057 146 E CA 0.230 56.529 56.400 -0.169 0.000 0.866 146 E CB 0.300 29.922 29.700 -0.130 0.000 0.916 146 E HN 0.500 nan 8.360 nan 0.000 0.500 147 G N 2.404 111.057 108.800 -0.244 0.000 2.166 147 G HA2 -0.376 3.561 3.960 -0.037 0.000 0.260 147 G HA3 -0.376 3.561 3.960 -0.037 0.000 0.260 147 G C 0.457 175.250 174.900 -0.178 0.000 0.986 147 G CA 0.237 45.156 45.100 -0.302 0.000 0.683 147 G HN 0.256 nan 8.290 nan 0.000 0.527 148 R N 0.592 121.029 120.500 -0.104 0.000 4.860 148 R HA 0.305 4.623 4.340 -0.037 0.000 0.191 148 R C 2.130 178.478 176.300 0.080 0.000 1.936 148 R CA 0.297 56.394 56.100 -0.006 0.000 1.609 148 R CB -0.088 30.203 30.300 -0.016 0.000 1.392 148 R HN 0.591 nan 8.270 nan 0.000 0.844 149 V N -2.446 117.564 119.914 0.160 0.000 2.913 149 V HA -0.167 3.931 4.120 -0.037 0.000 0.260 149 V C 1.350 177.613 176.094 0.281 0.000 1.098 149 V CA 1.290 63.731 62.300 0.236 0.000 1.121 149 V CB -0.256 31.769 31.823 0.336 0.000 0.714 149 V HN 0.436 nan 8.190 nan 0.000 0.487 150 E N 0.614 120.958 120.200 0.241 0.000 2.299 150 E HA -0.062 4.266 4.350 -0.037 0.000 0.193 150 E C 1.906 178.622 176.600 0.194 0.000 0.998 150 E CA 0.950 57.500 56.400 0.251 0.000 0.851 150 E CB -0.031 29.790 29.700 0.200 0.000 0.795 150 E HN 0.732 nan 8.360 nan 0.000 0.492 151 E N 0.673 120.971 120.200 0.163 0.000 2.435 151 E HA -0.002 4.325 4.350 -0.037 0.000 0.195 151 E C 1.872 178.589 176.600 0.195 0.000 1.029 151 E CA 0.060 56.551 56.400 0.152 0.000 0.865 151 E CB 0.145 29.940 29.700 0.158 0.000 0.833 151 E HN 0.259 nan 8.360 nan 0.000 0.510 152 I N 1.384 122.072 120.570 0.196 0.000 2.142 152 I HA -0.193 3.955 4.170 -0.037 0.000 0.240 152 I C -0.810 175.393 176.117 0.142 0.000 1.078 152 I CA 1.067 62.494 61.300 0.212 0.000 1.343 152 I CB -1.217 36.906 38.000 0.206 0.000 1.046 152 I HN 0.019 nan 8.210 nan 0.000 0.405 153 P HA -0.273 nan 4.420 nan 0.000 0.218 153 P C 1.305 178.548 177.300 -0.095 0.000 1.150 153 P CA 2.019 65.058 63.100 -0.101 0.000 0.841 153 P CB -0.096 31.418 31.700 -0.311 0.000 0.784 154 A N -2.739 119.998 122.820 -0.138 0.000 2.067 154 A HA -0.177 4.121 4.320 -0.037 0.000 0.219 154 A C 1.528 178.860 177.584 -0.419 0.000 1.158 154 A CA 1.449 53.298 52.037 -0.313 0.000 0.661 154 A CB -1.279 17.441 19.000 -0.467 0.000 0.801 154 A HN 0.221 nan 8.150 nan 0.000 0.452 155 Y N -2.621 117.654 120.300 -0.042 0.000 2.607 155 Y HA 0.236 4.761 4.550 -0.041 0.000 0.276 155 Y C 1.843 177.717 175.900 -0.044 0.000 1.117 155 Y CA 0.319 58.375 58.100 -0.073 0.000 1.273 155 Y CB -0.099 38.306 38.460 -0.091 0.000 1.282 155 Y HN 0.244 nan 8.280 nan 0.000 0.514 156 L N -0.318 121.011 121.223 0.176 0.000 2.270 156 L HA 0.297 4.615 4.340 -0.037 0.000 0.210 156 L C 1.739 178.681 176.870 0.121 0.000 1.104 156 L CA 1.870 56.813 54.840 0.172 0.000 0.804 156 L CB -0.506 41.662 42.059 0.182 0.000 0.937 156 L HN 0.386 nan 8.230 nan 0.000 0.450 157 G N -0.349 108.480 108.800 0.048 0.000 2.175 157 G HA2 -0.277 3.661 3.960 -0.037 0.000 0.244 157 G HA3 -0.277 3.661 3.960 -0.037 0.000 0.244 157 G C 0.460 175.348 174.900 -0.020 0.000 0.982 157 G CA 0.396 45.507 45.100 0.018 0.000 0.641 157 G HN 0.687 nan 8.290 nan 0.000 0.527 158 R N -2.383 118.096 120.500 -0.035 0.000 2.921 158 R HA 0.572 4.890 4.340 -0.037 0.000 0.268 158 R C -0.992 175.248 176.300 -0.100 0.000 1.008 158 R CA -1.178 54.864 56.100 -0.097 0.000 0.876 158 R CB 0.373 30.671 30.300 -0.004 0.000 1.395 158 R HN 0.153 nan 8.270 nan 0.000 0.443 159 Y N 0.513 120.861 120.300 0.081 0.000 2.301 159 Y HA 0.314 4.844 4.550 -0.034 0.000 0.328 159 Y C 0.542 176.513 175.900 0.118 0.000 1.242 159 Y CA -0.451 57.715 58.100 0.111 0.000 1.323 159 Y CB 0.433 38.949 38.460 0.093 0.000 1.266 159 Y HN 0.419 nan 8.280 nan 0.000 0.527 160 F N 2.775 122.848 119.950 0.204 0.000 2.506 160 F HA 0.218 4.722 4.527 -0.040 0.000 0.351 160 F C -0.273 175.564 175.800 0.062 0.000 1.136 160 F CA -0.585 57.472 58.000 0.096 0.000 1.298 160 F CB 0.373 39.409 39.000 0.061 0.000 1.145 160 F HN 0.529 nan 8.300 nan 0.000 0.593 161 E N 5.733 125.357 120.200 -0.959 0.000 2.256 161 E HA 0.445 4.773 4.350 -0.037 0.000 0.267 161 E C -1.187 174.796 176.600 -1.029 0.000 0.892 161 E CA -0.983 54.973 56.400 -0.740 0.000 0.775 161 E CB 2.439 31.903 29.700 -0.393 0.000 1.207 161 E HN 0.359 nan 8.360 nan 0.000 0.420 162 I N 2.260 122.467 120.570 -0.605 0.000 2.406 162 I HA 0.311 4.459 4.170 -0.037 0.000 0.290 162 I C -0.062 175.862 176.117 -0.322 0.000 0.999 162 I CA -0.381 60.627 61.300 -0.487 0.000 1.124 162 I CB 1.458 39.222 38.000 -0.394 0.000 1.289 162 I HN 0.609 nan 8.210 nan 0.000 0.441 163 E N 4.147 124.182 120.200 -0.275 0.000 2.367 163 E HA 0.787 5.115 4.350 -0.037 0.000 0.273 163 E C -0.975 175.538 176.600 -0.144 0.000 0.903 163 E CA -0.519 55.768 56.400 -0.188 0.000 0.764 163 E CB 3.298 32.894 29.700 -0.174 0.000 1.252 163 E HN 0.806 nan 8.360 nan 0.000 0.446 164 G N 1.481 110.217 108.800 -0.106 0.000 2.321 164 G HA2 0.356 4.294 3.960 -0.037 0.000 0.296 164 G HA3 0.356 4.294 3.960 -0.037 0.000 0.296 164 G C -1.731 173.129 174.900 -0.067 0.000 1.287 164 G CA -0.697 44.356 45.100 -0.077 0.000 0.846 164 G HN 0.335 nan 8.290 nan 0.000 0.508 165 I N 0.048 120.581 120.570 -0.062 0.000 2.577 165 I HA 0.755 4.903 4.170 -0.037 0.000 0.305 165 I C 0.994 177.058 176.117 -0.087 0.000 0.986 165 I CA -0.119 61.133 61.300 -0.080 0.000 1.189 165 I CB 1.447 39.391 38.000 -0.093 0.000 1.355 165 I HN 0.901 nan 8.210 nan 0.000 0.476 179 P HA 0.392 nan 4.420 nan 0.000 0.270 179 P C 0.035 177.578 177.300 0.405 0.000 1.227 179 P CA 0.203 63.461 63.100 0.263 0.000 0.788 179 P CB 0.549 32.376 31.700 0.210 0.000 0.926 180 T N -2.853 111.890 114.554 0.313 0.000 2.916 180 T HA 0.780 5.108 4.350 -0.037 0.000 0.292 180 T C -0.885 173.949 174.700 0.224 0.000 1.064 180 T CA -0.968 61.330 62.100 0.329 0.000 1.011 180 T CB 1.757 70.811 68.868 0.309 0.000 1.152 180 T HN 0.483 nan 8.240 nan 0.000 0.510 181 A N 1.396 124.328 122.820 0.188 0.000 2.330 181 A HA 0.728 5.026 4.320 -0.037 0.000 0.327 181 A C -0.465 177.194 177.584 0.125 0.000 1.155 181 A CA -0.938 51.183 52.037 0.139 0.000 0.803 181 A CB 0.334 19.390 19.000 0.094 0.000 1.208 181 A HN 0.796 nan 8.150 nan 0.000 0.477 182 N N 1.765 120.532 118.700 0.111 0.000 2.420 182 N HA 0.366 5.084 4.740 -0.037 0.000 0.249 182 N C -0.610 174.948 175.510 0.079 0.000 1.033 182 N CA -0.249 52.863 53.050 0.104 0.000 0.944 182 N CB 0.785 39.330 38.487 0.096 0.000 1.113 182 N HN 0.472 nan 8.380 nan 0.000 0.502 183 I N 1.349 121.977 120.570 0.097 0.000 2.294 183 I HA 0.106 4.253 4.170 -0.037 0.000 0.295 183 I C 0.422 176.571 176.117 0.053 0.000 1.098 183 I CA -0.502 60.829 61.300 0.052 0.000 1.277 183 I CB -0.107 37.911 38.000 0.030 0.000 1.434 183 I HN 0.391 nan 8.210 nan 0.000 0.498 184 D N 6.326 126.738 120.400 0.020 0.000 2.325 184 D HA 0.152 4.770 4.640 -0.037 0.000 0.251 184 D C 1.022 177.317 176.300 -0.008 0.000 1.196 184 D CA -0.191 53.821 54.000 0.021 0.000 0.866 184 D CB 0.934 41.738 40.800 0.007 0.000 1.101 184 D HN 0.376 nan 8.370 nan 0.000 0.476 185 R N 2.253 122.748 120.500 -0.008 0.000 2.310 185 R HA 0.344 4.662 4.340 -0.037 0.000 0.202 185 R C 1.134 177.429 176.300 -0.009 0.000 0.933 185 R CA 0.214 56.289 56.100 -0.040 0.000 1.054 185 R CB 0.219 30.470 30.300 -0.081 0.000 0.985 185 R HN 0.628 nan 8.270 nan 0.000 0.489 186 G N 0.990 109.797 108.800 0.011 0.000 2.603 186 G HA2 -0.208 3.730 3.960 -0.037 0.000 0.686 186 G HA3 -0.208 3.730 3.960 -0.037 0.000 0.686 186 G C -0.434 174.494 174.900 0.045 0.000 1.286 186 G CA -0.719 44.398 45.100 0.027 0.000 0.871 186 G HN 0.209 nan 8.290 nan 0.000 0.568 187 N N 0.239 118.974 118.700 0.058 0.000 2.434 187 N HA 0.079 4.797 4.740 -0.037 0.000 0.196 187 N C 0.566 176.131 175.510 0.092 0.000 1.183 187 N CA 0.747 53.837 53.050 0.068 0.000 0.849 187 N CB 0.586 39.115 38.487 0.070 0.000 0.992 187 N HN 0.655 nan 8.380 nan 0.000 0.460 188 E N 1.046 121.310 120.200 0.106 0.000 2.319 188 E HA 0.164 4.491 4.350 -0.037 0.000 0.268 188 E C -0.599 176.072 176.600 0.119 0.000 1.050 188 E CA -0.506 55.987 56.400 0.156 0.000 0.878 188 E CB 0.642 30.451 29.700 0.182 0.000 1.066 188 E HN -0.281 nan 8.360 nan 0.000 0.406 189 K N 3.180 123.658 120.400 0.131 0.000 2.171 189 K HA 0.282 4.580 4.320 -0.037 0.000 0.274 189 K C -0.772 175.887 176.600 0.098 0.000 1.110 189 K CA 0.135 56.431 56.287 0.015 0.000 0.952 189 K CB -0.397 31.942 32.500 -0.268 0.000 1.309 189 K HN 0.411 nan 8.250 nan 0.000 0.414 190 L N 1.325 122.589 121.223 0.068 0.000 2.360 190 L HA 0.424 4.742 4.340 -0.037 0.000 0.271 190 L C 0.396 177.272 176.870 0.009 0.000 1.057 190 L CA -1.382 53.500 54.840 0.070 0.000 0.803 190 L CB 1.395 43.492 42.059 0.063 0.000 1.207 190 L HN 0.137 nan 8.230 nan 0.000 0.445 191 V N 1.642 121.549 119.914 -0.010 0.000 2.843 191 V HA 0.046 4.144 4.120 -0.037 0.000 0.305 191 V C -0.246 175.838 176.094 -0.017 0.000 1.065 191 V CA 0.221 62.467 62.300 -0.091 0.000 1.116 191 V CB 1.114 32.837 31.823 -0.166 0.000 0.968 191 V HN 0.685 nan 8.190 nan 0.000 0.487 192 D N 4.650 125.029 120.400 -0.034 0.000 2.248 192 D HA 0.400 5.018 4.640 -0.037 0.000 0.246 192 D C -0.106 176.202 176.300 0.014 0.000 1.027 192 D CA -0.244 53.807 54.000 0.085 0.000 0.853 192 D CB 2.116 42.944 40.800 0.046 0.000 1.243 192 D HN 0.425 nan 8.370 nan 0.000 0.462 193 L N 1.083 122.379 121.223 0.122 0.000 2.472 193 L HA 0.128 4.446 4.340 -0.037 0.000 0.260 193 L C 1.187 178.110 176.870 0.089 0.000 1.209 193 L CA -0.173 54.694 54.840 0.046 0.000 0.817 193 L CB 0.493 42.570 42.059 0.029 0.000 1.106 193 L HN 0.123 nan 8.230 nan 0.000 0.479 194 K N 1.882 122.349 120.400 0.112 0.000 2.382 194 K HA 0.075 4.372 4.320 -0.037 0.000 0.275 194 K C -0.333 176.423 176.600 0.259 0.000 1.009 194 K CA -0.285 56.057 56.287 0.093 0.000 0.970 194 K CB 0.511 32.961 32.500 -0.084 0.000 0.934 194 K HN 0.474 nan 8.250 nan 0.000 0.479 195 R N 1.376 121.995 120.500 0.198 0.000 2.638 195 R HA 0.172 4.490 4.340 -0.037 0.000 0.268 195 R C 0.746 177.239 176.300 0.322 0.000 1.006 195 R CA 0.450 56.684 56.100 0.223 0.000 1.088 195 R CB 0.053 30.507 30.300 0.255 0.000 0.950 195 R HN 0.904 nan 8.270 nan 0.000 0.419 196 G N 0.130 109.098 108.800 0.279 0.000 2.356 196 G HA2 0.190 4.128 3.960 -0.037 0.000 0.266 196 G HA3 0.190 4.128 3.960 -0.037 0.000 0.266 196 G C -1.728 173.242 174.900 0.116 0.000 1.312 196 G CA -0.802 44.405 45.100 0.178 0.000 0.922 196 G HN 0.465 nan 8.290 nan 0.000 0.480 197 V N 0.564 120.371 119.914 -0.178 0.000 2.656 197 V HA 0.772 4.870 4.120 -0.037 0.000 0.307 197 V C -1.184 174.749 176.094 -0.268 0.000 1.051 197 V CA -0.559 61.693 62.300 -0.080 0.000 0.893 197 V CB 1.462 33.225 31.823 -0.100 0.000 0.999 197 V HN 0.701 nan 8.190 nan 0.000 0.426 198 Y N 3.225 123.565 120.300 0.068 0.000 2.576 198 Y HA 0.665 5.193 4.550 -0.036 0.000 0.346 198 Y C -0.334 175.617 175.900 0.085 0.000 1.018 198 Y CA -1.042 57.119 58.100 0.103 0.000 1.050 198 Y CB 2.088 40.665 38.460 0.196 0.000 1.280 198 Y HN 0.525 nan 8.280 nan 0.000 0.474 199 L N 4.108 125.481 121.223 0.249 0.000 2.265 199 L HA 0.702 5.020 4.340 -0.037 0.000 0.288 199 L C -0.676 176.319 176.870 0.208 0.000 1.058 199 L CA -0.455 54.497 54.840 0.187 0.000 0.809 199 L CB 0.467 42.603 42.059 0.128 0.000 1.179 199 L HN 0.460 nan 8.230 nan 0.000 0.429 200 V N 2.614 122.638 119.914 0.183 0.000 3.001 200 V HA 0.747 4.845 4.120 -0.037 0.000 0.314 200 V C -0.503 175.578 176.094 -0.022 0.000 1.099 200 V CA -1.079 61.267 62.300 0.078 0.000 0.989 200 V CB 1.823 33.675 31.823 0.048 0.000 1.040 200 V HN 0.809 nan 8.190 nan 0.000 0.434 201 R N 1.856 122.249 120.500 -0.179 0.000 2.255 201 R HA 0.716 5.034 4.340 -0.037 0.000 0.326 201 R C -1.189 174.969 176.300 -0.238 0.000 0.986 201 R CA -0.454 55.386 56.100 -0.433 0.000 0.847 201 R CB 1.255 31.296 30.300 -0.432 0.000 1.111 201 R HN 0.794 nan 8.270 nan 0.000 0.452 202 V N 5.482 125.224 119.914 -0.287 0.000 2.350 202 V HA 0.274 4.371 4.120 -0.037 0.000 0.276 202 V C -0.403 175.565 176.094 -0.211 0.000 1.028 202 V CA -0.855 61.337 62.300 -0.179 0.000 0.860 202 V CB 0.940 32.641 31.823 -0.203 0.000 0.990 202 V HN 0.747 nan 8.190 nan 0.000 0.453 203 H N 4.634 123.598 119.070 -0.177 0.000 2.723 203 H HA 0.417 4.952 4.556 -0.036 0.000 0.294 203 H C -0.022 175.220 175.328 -0.144 0.000 1.079 203 H CA -0.333 55.628 56.048 -0.145 0.000 1.411 203 H CB 0.614 30.307 29.762 -0.115 0.000 1.439 203 H HN 0.378 nan 8.280 nan 0.000 0.474 204 L N 5.012 126.193 121.223 -0.071 0.000 2.454 204 L HA 0.231 4.548 4.340 -0.037 0.000 0.256 204 L C -1.451 175.405 176.870 -0.023 0.000 1.136 204 L CA -1.921 52.866 54.840 -0.088 0.000 0.804 204 L CB 0.597 42.591 42.059 -0.109 0.000 1.181 204 L HN 0.536 nan 8.230 nan 0.000 0.469 205 P HA 0.143 nan 4.420 nan 0.000 0.228 205 P C -0.858 176.454 177.300 0.021 0.000 1.748 205 P CA 0.442 63.545 63.100 0.006 0.000 0.909 205 P CB 0.112 31.818 31.700 0.011 0.000 1.882 206 D N -0.865 119.546 120.400 0.019 0.000 4.356 206 D HA 0.098 4.716 4.640 -0.037 0.000 0.212 206 D C 1.235 177.544 176.300 0.015 0.000 1.367 206 D CA 0.474 54.488 54.000 0.022 0.000 0.791 206 D CB -0.406 40.416 40.800 0.037 0.000 1.503 206 D HN 0.152 nan 8.370 nan 0.000 0.800 207 G N 1.088 109.895 108.800 0.012 0.000 2.196 207 G HA2 -0.371 3.566 3.960 -0.037 0.000 0.268 207 G HA3 -0.371 3.566 3.960 -0.037 0.000 0.268 207 G C 0.508 175.396 174.900 -0.020 0.000 0.975 207 G CA 0.657 45.760 45.100 0.005 0.000 0.648 207 G HN 0.330 nan 8.290 nan 0.000 0.538 208 K N 0.516 120.904 120.400 -0.020 0.000 2.350 208 K HA 0.428 4.726 4.320 -0.037 0.000 0.279 208 K C 0.229 176.760 176.600 -0.115 0.000 1.027 208 K CA 0.177 56.441 56.287 -0.038 0.000 0.969 208 K CB 0.670 33.177 32.500 0.011 0.000 0.954 208 K HN 0.130 nan 8.250 nan 0.000 0.474 209 K N 3.167 123.475 120.400 -0.154 0.000 2.502 209 K HA 0.262 4.560 4.320 -0.037 0.000 0.254 209 K C -0.718 175.740 176.600 -0.235 0.000 0.947 209 K CA -0.687 55.430 56.287 -0.284 0.000 0.834 209 K CB 1.069 33.361 32.500 -0.347 0.000 1.112 209 K HN 0.271 nan 8.250 nan 0.000 0.427 210 K N 1.720 121.958 120.400 -0.271 0.000 2.349 210 K HA 0.509 4.806 4.320 -0.037 0.000 0.243 210 K C -0.824 175.600 176.600 -0.292 0.000 1.058 210 K CA -0.702 55.475 56.287 -0.182 0.000 0.871 210 K CB 0.889 33.325 32.500 -0.107 0.000 1.337 210 K HN 0.290 nan 8.250 nan 0.000 0.469 211 F N -0.644 119.235 119.950 -0.117 0.000 2.507 211 F HA 0.642 5.147 4.527 -0.036 0.000 0.327 211 F C 0.753 176.474 175.800 -0.132 0.000 1.068 211 F CA -0.119 57.817 58.000 -0.107 0.000 0.965 211 F CB 2.287 41.237 39.000 -0.083 0.000 1.192 211 F HN 0.552 nan 8.300 nan 0.000 0.476 212 G N 0.536 109.409 108.800 0.121 0.000 2.695 212 G HA2 0.598 4.536 3.960 -0.037 0.000 0.290 212 G HA3 0.598 4.536 3.960 -0.037 0.000 0.290 212 G C -2.288 172.670 174.900 0.096 0.000 1.410 212 G CA -0.736 44.376 45.100 0.020 0.000 0.844 212 G HN 0.466 nan 8.290 nan 0.000 0.478 213 V N 1.156 121.136 119.914 0.110 0.000 2.459 213 V HA 0.680 4.778 4.120 -0.037 0.000 0.295 213 V C 0.044 176.249 176.094 0.185 0.000 1.029 213 V CA -0.568 61.819 62.300 0.144 0.000 0.874 213 V CB 1.520 33.412 31.823 0.116 0.000 0.985 213 V HN 0.813 nan 8.190 nan 0.000 0.438 214 M N 4.596 124.328 119.600 0.220 0.000 2.321 214 M HA 0.583 5.041 4.480 -0.037 0.000 0.315 214 M C -1.157 175.316 176.300 0.289 0.000 1.052 214 M CA -0.369 55.081 55.300 0.250 0.000 0.936 214 M CB 1.566 34.313 32.600 0.246 0.000 1.639 214 M HN 0.689 nan 8.290 nan 0.000 0.433 215 N N 2.569 121.411 118.700 0.236 0.000 2.399 215 N HA 0.587 5.305 4.740 -0.037 0.000 0.295 215 N C -1.638 173.942 175.510 0.116 0.000 1.048 215 N CA -0.459 52.707 53.050 0.193 0.000 0.886 215 N CB 2.370 40.948 38.487 0.152 0.000 1.185 215 N HN 0.373 nan 8.380 nan 0.000 0.487 216 V N 1.131 121.103 119.914 0.097 0.000 2.376 216 V HA 0.874 4.971 4.120 -0.037 0.000 0.287 216 V C 0.474 176.522 176.094 -0.077 0.000 1.015 216 V CA -0.557 61.656 62.300 -0.145 0.000 0.834 216 V CB 0.966 32.756 31.823 -0.055 0.000 1.001 216 V HN 0.799 nan 8.190 nan 0.000 0.428 217 G N 2.637 111.353 108.800 -0.141 0.000 2.788 217 G HA2 0.738 4.676 3.960 -0.037 0.000 0.293 217 G HA3 0.738 4.676 3.960 -0.037 0.000 0.293 217 G C -1.393 173.484 174.900 -0.038 0.000 1.392 217 G CA -0.657 44.454 45.100 0.018 0.000 0.810 217 G HN 0.263 nan 8.290 nan 0.000 0.508 218 F N 0.402 120.328 119.950 -0.039 0.000 2.368 218 F HA 0.661 5.166 4.527 -0.036 0.000 0.308 218 F C 1.590 177.379 175.800 -0.018 0.000 1.198 218 F CA -0.133 57.850 58.000 -0.028 0.000 1.130 218 F CB 0.453 39.444 39.000 -0.015 0.000 1.300 218 F HN 0.596 nan 8.300 nan 0.000 0.537 227 N N 1.538 120.227 118.700 -0.018 0.000 2.746 227 N HA 0.266 4.984 4.740 -0.037 0.000 0.250 227 N C -1.227 174.197 175.510 -0.143 0.000 1.146 227 N CA -0.264 52.749 53.050 -0.062 0.000 0.828 227 N CB 1.758 40.247 38.487 0.004 0.000 1.158 227 N HN 0.106 nan 8.380 nan 0.000 0.519 228 V N 3.130 122.881 119.914 -0.272 0.000 2.644 228 V HA -0.038 4.060 4.120 -0.037 0.000 0.305 228 V C 0.702 176.641 176.094 -0.258 0.000 1.053 228 V CA 0.427 62.506 62.300 -0.368 0.000 1.186 228 V CB -0.041 31.566 31.823 -0.359 0.000 0.895 228 V HN 0.509 nan 8.190 nan 0.000 0.490 229 K N 4.014 124.220 120.400 -0.324 0.000 2.156 229 K HA 0.579 4.877 4.320 -0.037 0.000 0.250 229 K C -1.502 174.843 176.600 -0.425 0.000 0.955 229 K CA -0.711 55.461 56.287 -0.192 0.000 0.855 229 K CB 2.037 34.507 32.500 -0.051 0.000 1.101 229 K HN 0.569 nan 8.250 nan 0.000 0.434 230 Y N 1.023 121.346 120.300 0.037 0.000 2.363 230 Y HA 0.230 4.758 4.550 -0.036 0.000 0.325 230 Y C -0.393 175.546 175.900 0.065 0.000 0.984 230 Y CA -0.710 57.420 58.100 0.051 0.000 1.248 230 Y CB 1.632 40.107 38.460 0.025 0.000 1.116 230 Y HN 0.445 nan 8.280 nan 0.000 0.470 231 E N 2.207 122.515 120.200 0.180 0.000 2.195 231 E HA 0.666 4.993 4.350 -0.037 0.000 0.271 231 E C -1.419 175.300 176.600 0.198 0.000 0.923 231 E CA -1.142 55.362 56.400 0.174 0.000 0.790 231 E CB 3.223 33.018 29.700 0.159 0.000 1.155 231 E HN 0.306 nan 8.360 nan 0.000 0.402 232 V N 3.653 123.680 119.914 0.187 0.000 2.638 232 V HA 0.330 4.427 4.120 -0.037 0.000 0.306 232 V C -1.911 174.314 176.094 0.217 0.000 1.052 232 V CA -0.684 61.724 62.300 0.180 0.000 0.885 232 V CB 1.401 33.284 31.823 0.101 0.000 0.999 232 V HN 0.713 nan 8.190 nan 0.000 0.424 233 Y N 7.465 127.809 120.300 0.073 0.000 2.434 233 Y HA 0.627 5.155 4.550 -0.037 0.000 0.341 233 Y C -0.044 175.851 175.900 -0.008 0.000 0.965 233 Y CA -1.068 57.045 58.100 0.022 0.000 1.205 233 Y CB 0.679 39.023 38.460 -0.195 0.000 1.121 233 Y HN 0.613 nan 8.280 nan 0.000 0.507 234 I N 6.212 126.577 120.570 -0.342 0.000 2.581 234 I HA 0.101 4.249 4.170 -0.037 0.000 0.288 234 I C -0.704 175.073 176.117 -0.566 0.000 1.047 234 I CA -0.639 60.453 61.300 -0.347 0.000 1.374 234 I CB 0.605 38.439 38.000 -0.277 0.000 1.423 234 I HN 0.391 nan 8.210 nan 0.000 0.549 235 L N 4.907 125.939 121.223 -0.319 0.000 2.295 235 L HA 0.311 4.629 4.340 -0.037 0.000 0.285 235 L C -0.154 176.687 176.870 -0.047 0.000 1.035 235 L CA 0.022 54.719 54.840 -0.239 0.000 0.806 235 L CB 0.427 42.423 42.059 -0.105 0.000 1.214 235 L HN 0.548 nan 8.230 nan 0.000 0.426 236 D N 2.261 122.647 120.400 -0.025 0.000 2.716 236 D HA -0.292 4.325 4.640 -0.037 0.000 0.239 236 D C -0.716 175.648 176.300 0.106 0.000 1.125 236 D CA 0.983 55.003 54.000 0.034 0.000 0.681 236 D CB -1.217 39.607 40.800 0.040 0.000 1.070 236 D HN 0.281 nan 8.370 nan 0.000 0.432 237 F N -0.168 119.735 119.950 -0.079 0.000 2.645 237 F HA 0.517 5.022 4.527 -0.036 0.000 0.310 237 F C -0.380 175.403 175.800 -0.027 0.000 1.102 237 F CA -0.623 57.343 58.000 -0.055 0.000 0.952 237 F CB 1.925 40.879 39.000 -0.077 0.000 1.326 237 F HN -0.181 nan 8.300 nan 0.000 0.456 238 E N 2.331 121.945 120.200 -0.975 0.000 3.601 238 E HA 0.197 4.525 4.350 -0.037 0.000 0.142 238 E C -0.793 175.480 176.600 -0.546 0.000 0.966 238 E CA 0.013 56.132 56.400 -0.468 0.000 1.527 238 E CB 0.498 30.075 29.700 -0.204 0.000 1.089 238 E HN 0.883 nan 8.360 nan 0.000 0.383 239 G N 0.194 108.394 108.800 -1.000 0.000 2.552 239 G HA2 0.327 4.265 3.960 -0.037 0.000 0.324 239 G HA3 0.327 4.265 3.960 -0.037 0.000 0.324 239 G C -0.661 174.289 174.900 0.083 0.000 1.217 239 G CA -0.437 44.450 45.100 -0.355 0.000 0.989 239 G HN 0.071 nan 8.290 nan 0.000 0.490 240 D N -0.095 120.376 120.400 0.117 0.000 2.316 240 D HA 0.228 4.846 4.640 -0.037 0.000 0.245 240 D C 1.070 177.510 176.300 0.234 0.000 1.171 240 D CA -0.308 53.796 54.000 0.174 0.000 0.856 240 D CB 1.101 41.969 40.800 0.114 0.000 1.090 240 D HN 0.109 nan 8.370 nan 0.000 0.476 241 L N 4.057 125.438 121.223 0.262 0.000 2.513 241 L HA 0.043 4.361 4.340 -0.037 0.000 0.222 241 L C 1.376 178.353 176.870 0.178 0.000 1.096 241 L CA -0.385 54.574 54.840 0.199 0.000 0.857 241 L CB -0.418 41.718 42.059 0.128 0.000 1.026 241 L HN 0.489 nan 8.230 nan 0.000 0.469 242 Y N 1.896 122.243 120.300 0.078 0.000 1.341 242 Y HA -0.450 4.078 4.550 -0.036 0.000 0.090 242 Y C 1.888 177.815 175.900 0.045 0.000 0.627 242 Y CA 1.560 59.695 58.100 0.059 0.000 0.329 242 Y CB -1.211 37.282 38.460 0.054 0.000 0.536 242 Y HN 0.123 nan 8.280 nan 0.000 0.792 243 G N 1.240 109.858 108.800 -0.303 0.000 3.374 243 G HA2 0.222 4.160 3.960 -0.037 0.000 0.252 243 G HA3 0.222 4.160 3.960 -0.037 0.000 0.252 243 G C -0.153 174.655 174.900 -0.153 0.000 1.326 243 G CA -0.006 44.829 45.100 -0.443 0.000 1.133 243 G HN 0.486 nan 8.290 nan 0.000 0.528 244 Q N -0.021 119.731 119.800 -0.081 0.000 2.214 244 Q HA 0.408 4.725 4.340 -0.037 0.000 0.251 244 Q C 0.352 176.319 176.000 -0.055 0.000 0.936 244 Q CA -0.734 55.047 55.803 -0.037 0.000 0.894 244 Q CB 1.724 30.467 28.738 0.008 0.000 1.252 244 Q HN 0.154 nan 8.270 nan 0.000 0.448 245 R N 0.655 121.127 120.500 -0.046 0.000 2.707 245 R HA 0.429 4.747 4.340 -0.037 0.000 0.270 245 R C -0.914 175.350 176.300 -0.059 0.000 1.083 245 R CA -0.318 55.749 56.100 -0.055 0.000 1.182 245 R CB 0.399 30.669 30.300 -0.050 0.000 1.084 245 R HN 0.300 nan 8.270 nan 0.000 0.528 246 L N 0.995 122.176 121.223 -0.070 0.000 2.513 246 L HA 0.313 4.631 4.340 -0.037 0.000 0.261 246 L C -1.076 175.740 176.870 -0.091 0.000 0.945 246 L CA -0.228 54.566 54.840 -0.076 0.000 0.848 246 L CB 1.844 43.856 42.059 -0.078 0.000 1.334 246 L HN 0.483 nan 8.230 nan 0.000 0.407 247 K N 4.723 125.073 120.400 -0.083 0.000 2.292 247 K HA 0.775 5.073 4.320 -0.037 0.000 0.257 247 K C -1.850 174.711 176.600 -0.066 0.000 0.940 247 K CA -0.559 55.650 56.287 -0.129 0.000 0.811 247 K CB 1.186 33.549 32.500 -0.228 0.000 1.120 247 K HN 0.645 nan 8.250 nan 0.000 0.428 248 L N 3.813 124.970 121.223 -0.109 0.000 2.376 248 L HA 0.398 4.716 4.340 -0.037 0.000 0.275 248 L C -0.414 176.402 176.870 -0.090 0.000 0.987 248 L CA -0.799 54.000 54.840 -0.068 0.000 0.828 248 L CB 1.949 43.962 42.059 -0.078 0.000 1.249 248 L HN 0.592 nan 8.230 nan 0.000 0.409 249 E N 2.591 122.773 120.200 -0.028 0.000 2.223 249 E HA 0.210 4.538 4.350 -0.037 0.000 0.282 249 E C -0.714 175.851 176.600 -0.060 0.000 1.046 249 E CA -0.488 55.898 56.400 -0.024 0.000 0.857 249 E CB 2.103 31.827 29.700 0.039 0.000 1.055 249 E HN 0.268 nan 8.360 nan 0.000 0.409 250 V N 6.496 126.412 119.914 0.003 0.000 2.338 250 V HA -0.004 4.094 4.120 -0.037 0.000 0.255 250 V C 1.178 177.299 176.094 0.044 0.000 1.082 250 V CA 0.226 62.564 62.300 0.063 0.000 0.951 250 V CB -0.196 31.709 31.823 0.137 0.000 1.102 250 V HN 0.695 nan 8.190 nan 0.000 0.489 251 L N 3.060 124.241 121.223 -0.069 0.000 2.023 251 L HA 0.140 4.458 4.340 -0.037 0.000 0.205 251 L C 0.920 177.839 176.870 0.081 0.000 1.073 251 L CA 1.292 56.013 54.840 -0.199 0.000 0.745 251 L CB -0.191 41.758 42.059 -0.183 0.000 0.900 251 L HN 0.468 nan 8.230 nan 0.000 0.435 252 K N -0.931 119.591 120.400 0.204 0.000 2.551 252 K HA 0.292 4.590 4.320 -0.037 0.000 0.269 252 K C -1.654 175.131 176.600 0.308 0.000 0.949 252 K CA -0.765 55.670 56.287 0.246 0.000 0.849 252 K CB 2.457 35.042 32.500 0.142 0.000 1.411 252 K HN -0.297 nan 8.250 nan 0.000 0.432 253 F N 3.601 123.587 119.950 0.059 0.000 2.421 253 F HA 0.213 4.718 4.527 -0.036 0.000 0.358 253 F C 1.018 176.716 175.800 -0.170 0.000 1.115 253 F CA -0.113 57.750 58.000 -0.228 0.000 1.160 253 F CB 0.462 39.361 39.000 -0.169 0.000 1.123 253 F HN 0.547 nan 8.300 nan 0.000 0.508 254 M N 4.931 124.169 119.600 -0.603 0.000 2.171 254 M HA 0.102 4.560 4.480 -0.037 0.000 0.260 254 M C 0.276 176.226 176.300 -0.583 0.000 1.087 254 M CA 1.128 56.169 55.300 -0.433 0.000 1.154 254 M CB 0.060 32.492 32.600 -0.281 0.000 1.331 254 M HN 0.514 nan 8.290 nan 0.000 0.431 255 R N 0.122 120.094 120.500 -0.879 0.000 2.629 255 R HA 0.400 4.718 4.340 -0.037 0.000 0.266 255 R C -1.978 173.920 176.300 -0.670 0.000 1.051 255 R CA -0.857 54.859 56.100 -0.640 0.000 0.895 255 R CB 0.921 31.042 30.300 -0.298 0.000 1.246 255 R HN -0.061 nan 8.270 nan 0.000 0.459 256 D N 1.308 121.547 120.400 -0.269 0.000 2.364 256 D HA -0.052 4.566 4.640 -0.037 0.000 0.236 256 D C -0.202 176.095 176.300 -0.005 0.000 1.221 256 D CA 0.338 54.355 54.000 0.028 0.000 0.891 256 D CB 0.626 41.499 40.800 0.123 0.000 1.190 256 D HN 0.405 nan 8.370 nan 0.000 0.449 257 E N 0.872 121.122 120.200 0.083 0.000 2.418 257 E HA 0.014 4.341 4.350 -0.037 0.000 0.261 257 E C -0.528 176.093 176.600 0.035 0.000 1.070 257 E CA 0.150 56.590 56.400 0.068 0.000 0.931 257 E CB 0.693 30.463 29.700 0.118 0.000 0.954 257 E HN 0.275 nan 8.360 nan 0.000 0.439 258 K N 2.354 122.766 120.400 0.021 0.000 2.433 258 K HA 0.282 4.580 4.320 -0.037 0.000 0.252 258 K C -0.388 176.215 176.600 0.004 0.000 1.015 258 K CA -0.775 55.516 56.287 0.006 0.000 0.860 258 K CB 1.189 33.685 32.500 -0.005 0.000 1.359 258 K HN 0.365 nan 8.250 nan 0.000 0.452 265 E N 2.525 122.710 120.200 -0.025 0.000 2.416 265 E HA -0.003 4.325 4.350 -0.037 0.000 0.189 265 E C 1.425 178.010 176.600 -0.026 0.000 1.091 265 E CA -0.058 56.328 56.400 -0.022 0.000 0.889 265 E CB 0.287 29.977 29.700 -0.016 0.000 1.015 265 E HN 0.579 nan 8.360 nan 0.000 0.479 266 L N 1.691 122.891 121.223 -0.038 0.000 1.941 266 L HA -0.285 4.033 4.340 -0.037 0.000 0.224 266 L C 2.284 179.126 176.870 -0.047 0.000 1.081 266 L CA 2.474 57.284 54.840 -0.050 0.000 0.784 266 L CB -0.696 41.313 42.059 -0.082 0.000 0.894 266 L HN 0.054 nan 8.230 nan 0.000 0.436 267 K N -0.305 120.053 120.400 -0.070 0.000 2.127 267 K HA -0.291 4.006 4.320 -0.037 0.000 0.212 267 K C 1.894 178.501 176.600 0.012 0.000 1.050 267 K CA 2.247 58.507 56.287 -0.045 0.000 0.929 267 K CB -0.840 31.632 32.500 -0.047 0.000 0.715 267 K HN 0.560 nan 8.250 nan 0.000 0.457 268 A N 0.173 122.993 122.820 -0.000 0.000 1.892 268 A HA -0.153 4.144 4.320 -0.037 0.000 0.218 268 A C 2.418 180.011 177.584 0.016 0.000 1.188 268 A CA 2.527 54.569 52.037 0.007 0.000 0.631 268 A CB -1.204 17.795 19.000 -0.002 0.000 0.822 268 A HN 0.552 nan 8.150 nan 0.000 0.447 269 A N 0.178 123.006 122.820 0.014 0.000 1.898 269 A HA 0.103 4.401 4.320 -0.037 0.000 0.214 269 A C 1.884 179.497 177.584 0.048 0.000 1.183 269 A CA 1.085 53.132 52.037 0.016 0.000 0.622 269 A CB -0.636 18.366 19.000 0.004 0.000 0.824 269 A HN 0.982 nan 8.150 nan 0.000 0.444 270 I N -3.958 116.665 120.570 0.088 0.000 3.620 270 I HA 0.105 4.253 4.170 -0.037 0.000 0.305 270 I C 0.842 177.111 176.117 0.253 0.000 1.243 270 I CA 0.997 62.432 61.300 0.224 0.000 1.196 270 I CB -0.048 38.135 38.000 0.304 0.000 1.004 270 I HN 0.118 nan 8.210 nan 0.000 0.487 271 D N 0.585 121.055 120.400 0.117 0.000 2.482 271 D HA -0.036 4.582 4.640 -0.037 0.000 0.251 271 D C 1.891 178.205 176.300 0.024 0.000 1.073 271 D CA 0.459 54.503 54.000 0.074 0.000 0.892 271 D CB 0.405 41.242 40.800 0.061 0.000 1.202 271 D HN 0.447 nan 8.370 nan 0.000 0.496 272 Q N 0.490 120.301 119.800 0.018 0.000 2.245 272 Q HA -0.072 4.245 4.340 -0.037 0.000 0.201 272 Q C 1.229 177.221 176.000 -0.013 0.000 0.955 272 Q CA 0.729 56.531 55.803 -0.002 0.000 0.870 272 Q CB 0.302 29.036 28.738 -0.007 0.000 0.945 272 Q HN 0.254 nan 8.270 nan 0.000 0.461 273 D N 0.289 120.685 120.400 -0.006 0.000 2.123 273 D HA -0.140 4.478 4.640 -0.037 0.000 0.196 273 D C 1.945 178.229 176.300 -0.026 0.000 0.992 273 D CA 1.052 55.041 54.000 -0.019 0.000 0.833 273 D CB -0.024 40.777 40.800 0.003 0.000 0.954 273 D HN 0.063 nan 8.370 nan 0.000 0.455 274 V N 0.923 120.817 119.914 -0.034 0.000 2.515 274 V HA -0.217 3.880 4.120 -0.037 0.000 0.250 274 V C 2.342 178.424 176.094 -0.020 0.000 1.058 274 V CA 1.366 63.652 62.300 -0.024 0.000 1.064 274 V CB -0.355 31.447 31.823 -0.036 0.000 0.675 274 V HN 0.073 nan 8.190 nan 0.000 0.461 275 K N 0.682 121.070 120.400 -0.021 0.000 2.025 275 K HA -0.118 4.180 4.320 -0.037 0.000 0.207 275 K C 2.441 179.019 176.600 -0.038 0.000 1.049 275 K CA 1.933 58.205 56.287 -0.024 0.000 0.933 275 K CB -0.845 31.645 32.500 -0.017 0.000 0.714 275 K HN 0.292 nan 8.250 nan 0.000 0.438 276 S N -0.336 115.341 115.700 -0.039 0.000 2.359 276 S HA -0.144 4.304 4.470 -0.037 0.000 0.224 276 S C 1.880 176.442 174.600 -0.064 0.000 1.035 276 S CA 1.425 59.596 58.200 -0.048 0.000 1.018 276 S CB -0.658 62.512 63.200 -0.050 0.000 0.876 276 S HN 0.480 nan 8.310 nan 0.000 0.448 277 A N 2.856 125.638 122.820 -0.062 0.000 1.841 277 A HA -0.148 4.150 4.320 -0.037 0.000 0.216 277 A C 2.194 179.690 177.584 -0.145 0.000 1.199 277 A CA 1.614 53.596 52.037 -0.091 0.000 0.621 277 A CB -0.849 18.119 19.000 -0.055 0.000 0.835 277 A HN 0.523 nan 8.150 nan 0.000 0.445 278 R N 0.127 120.560 120.500 -0.113 0.000 2.133 278 R HA -0.205 4.113 4.340 -0.037 0.000 0.247 278 R C 1.815 178.040 176.300 -0.125 0.000 1.151 278 R CA 1.937 57.964 56.100 -0.122 0.000 0.971 278 R CB -1.303 28.956 30.300 -0.068 0.000 0.866 278 R HN 0.784 nan 8.270 nan 0.000 0.447 279 N N 0.038 118.681 118.700 -0.096 0.000 2.106 279 N HA -0.049 4.669 4.740 -0.037 0.000 0.188 279 N C 2.002 177.455 175.510 -0.096 0.000 1.029 279 N CA 1.155 54.157 53.050 -0.080 0.000 0.848 279 N CB -0.074 38.380 38.487 -0.056 0.000 1.007 279 N HN 0.132 nan 8.380 nan 0.000 0.423 280 M N 0.603 120.136 119.600 -0.112 0.000 2.086 280 M HA -0.146 4.312 4.480 -0.037 0.000 0.261 280 M C 2.103 178.299 176.300 -0.174 0.000 1.067 280 M CA 1.374 56.606 55.300 -0.112 0.000 1.116 280 M CB -0.638 31.902 32.600 -0.101 0.000 1.348 280 M HN 0.189 nan 8.290 nan 0.000 0.407 281 I N 0.549 120.937 120.570 -0.302 0.000 2.163 281 I HA -0.355 3.793 4.170 -0.037 0.000 0.243 281 I C 2.455 178.429 176.117 -0.239 0.000 1.085 281 I CA 1.590 62.613 61.300 -0.461 0.000 1.347 281 I CB -0.559 37.045 38.000 -0.659 0.000 1.044 281 I HN 0.416 nan 8.210 nan 0.000 0.408 282 D N 0.639 120.940 120.400 -0.166 0.000 2.182 282 D HA -0.224 4.394 4.640 -0.037 0.000 0.201 282 D C 1.543 177.804 176.300 -0.065 0.000 0.986 282 D CA 1.360 55.303 54.000 -0.095 0.000 0.847 282 D CB -0.020 40.736 40.800 -0.074 0.000 0.942 282 D HN 0.336 nan 8.370 nan 0.000 0.467 283 D N 0.374 120.734 120.400 -0.067 0.000 2.103 283 D HA -0.074 4.544 4.640 -0.037 0.000 0.199 283 D C 2.376 178.663 176.300 -0.022 0.000 0.978 283 D CA 0.401 54.379 54.000 -0.037 0.000 0.829 283 D CB -0.207 40.574 40.800 -0.032 0.000 0.981 283 D HN 0.383 nan 8.370 nan 0.000 0.464 284 I N 1.024 121.576 120.570 -0.029 0.000 2.208 284 I HA -0.262 3.886 4.170 -0.037 0.000 0.245 284 I C 2.459 178.585 176.117 0.015 0.000 1.097 284 I CA 0.840 62.145 61.300 0.008 0.000 1.363 284 I CB -0.227 37.789 38.000 0.027 0.000 1.051 284 I HN -0.021 nan 8.210 nan 0.000 0.413 285 I N 0.721 121.289 120.570 -0.003 0.000 2.142 285 I HA -0.303 3.845 4.170 -0.037 0.000 0.240 285 I C 2.300 178.421 176.117 0.006 0.000 1.078 285 I CA 1.311 62.616 61.300 0.007 0.000 1.343 285 I CB -0.632 37.365 38.000 -0.006 0.000 1.046 285 I HN 0.305 nan 8.210 nan 0.000 0.405 286 N N 0.945 119.643 118.700 -0.004 0.000 2.091 286 N HA -0.136 4.582 4.740 -0.037 0.000 0.193 286 N C 0.902 176.415 175.510 0.006 0.000 1.021 286 N CA 1.240 54.289 53.050 -0.001 0.000 0.862 286 N CB -0.446 38.038 38.487 -0.006 0.000 1.018 286 N HN 0.217 nan 8.380 nan 0.000 0.429 287 S N 2.417 118.123 115.700 0.010 0.000 4.051 287 S HA 0.071 4.519 4.470 -0.037 0.000 0.215 287 S C 0.563 175.174 174.600 0.019 0.000 1.289 287 S CA -0.052 58.157 58.200 0.016 0.000 0.907 287 S CB -0.113 63.100 63.200 0.022 0.000 1.603 287 S HN 0.153 nan 8.310 nan 0.000 0.453 288 K N 0.000 120.409 120.400 0.015 0.000 2.780 288 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 288 K CA 0.000 56.297 56.287 0.016 0.000 0.838 288 K CB 0.000 32.507 32.500 0.012 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543