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 2vva_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.108 175.328 -0.367 0.000 0.993 3 H CA 0.000 55.944 56.048 -0.174 0.000 1.023 3 H CB 0.000 29.914 29.762 0.253 0.000 1.292 4 H N 0.299 119.515 119.070 0.244 0.000 2.549 4 H HA 0.059 4.589 4.556 -0.044 0.000 0.253 4 H C 0.376 175.747 175.328 0.071 0.000 1.170 4 H CA -0.624 55.465 56.048 0.068 0.000 0.943 4 H CB 0.602 30.388 29.762 0.040 0.000 1.849 4 H HN 0.441 nan 8.280 nan 0.000 0.603 5 W N 1.127 122.492 121.300 0.108 0.000 2.126 5 W HA 0.585 5.247 4.660 0.004 0.000 0.346 5 W C -0.149 176.358 176.519 -0.020 0.000 1.279 5 W CA -0.001 57.348 57.345 0.006 0.000 1.259 5 W CB 0.435 29.670 29.460 -0.375 0.000 1.133 5 W HN 0.284 nan 8.180 nan 0.000 0.592 6 G N 1.036 109.989 108.800 0.254 0.000 2.529 6 G HA2 0.386 4.324 3.960 -0.037 0.000 0.238 6 G HA3 0.386 4.324 3.960 -0.037 0.000 0.238 6 G C -2.038 172.810 174.900 -0.087 0.000 1.207 6 G CA -0.773 44.276 45.100 -0.085 0.000 0.928 6 G HN 0.470 nan 8.290 nan 0.000 0.495 7 Y N 0.867 121.145 120.300 -0.037 0.000 2.696 7 Y HA 0.502 5.022 4.550 -0.050 0.000 0.255 7 Y C 1.272 177.096 175.900 -0.127 0.000 1.103 7 Y CA -0.219 57.853 58.100 -0.046 0.000 1.126 7 Y CB 0.993 39.436 38.460 -0.028 0.000 1.197 7 Y HN 0.715 nan 8.280 nan 0.000 0.574 8 G N 0.330 109.118 108.800 -0.021 0.000 2.510 8 G HA2 0.157 4.095 3.960 -0.037 0.000 0.280 8 G HA3 0.157 4.095 3.960 -0.037 0.000 0.280 8 G C 0.726 175.591 174.900 -0.058 0.000 1.386 8 G CA -0.591 44.492 45.100 -0.027 0.000 1.047 8 G HN 0.231 nan 8.290 nan 0.000 0.527 9 K N -1.153 119.167 120.400 -0.135 0.000 2.365 9 K HA -0.008 4.290 4.320 -0.037 0.000 0.199 9 K C 0.963 177.228 176.600 -0.557 0.000 1.045 9 K CA 1.105 57.178 56.287 -0.357 0.000 0.962 9 K CB 0.033 32.238 32.500 -0.492 0.000 0.759 9 K HN 0.591 nan 8.250 nan 0.000 0.469 10 H N -1.555 117.484 119.070 -0.052 0.000 3.540 10 H HA 0.076 4.608 4.556 -0.039 0.000 0.259 10 H C 0.123 175.173 175.328 -0.464 0.000 1.197 10 H CA -0.140 55.787 56.048 -0.202 0.000 1.136 10 H CB 0.527 30.200 29.762 -0.149 0.000 1.605 10 H HN 0.173 nan 8.280 nan 0.000 0.657 11 N N -0.055 118.585 118.700 -0.100 0.000 2.232 11 N HA 0.139 4.857 4.740 -0.037 0.000 0.240 11 N C 0.604 176.267 175.510 0.256 0.000 1.307 11 N CA 0.166 53.237 53.050 0.035 0.000 0.859 11 N CB 0.155 38.702 38.487 0.099 0.000 1.260 11 N HN 0.169 nan 8.380 nan 0.000 0.501 12 G N 1.165 110.067 108.800 0.170 0.000 2.588 12 G HA2 0.319 4.257 3.960 -0.037 0.000 0.278 12 G HA3 0.319 4.257 3.960 -0.037 0.000 0.278 12 G C -1.504 173.092 174.900 -0.506 0.000 1.307 12 G CA -1.195 43.888 45.100 -0.029 0.000 1.016 12 G HN -0.088 nan 8.290 nan 0.000 0.503 13 P HA -0.165 nan 4.420 nan 0.000 0.217 13 P C 1.819 178.608 177.300 -0.852 0.000 1.151 13 P CA 1.639 63.638 63.100 -1.836 0.000 0.849 13 P CB 0.148 31.109 31.700 -1.231 0.000 0.787 14 E N -1.180 118.741 120.200 -0.466 0.000 2.338 14 E HA -0.220 4.108 4.350 -0.037 0.000 0.197 14 E C 1.255 177.750 176.600 -0.175 0.000 1.007 14 E CA 1.360 57.591 56.400 -0.281 0.000 0.849 14 E CB -1.070 28.453 29.700 -0.295 0.000 0.774 14 E HN 0.470 nan 8.360 nan 0.000 0.506 15 H N -1.462 117.587 119.070 -0.035 0.000 2.595 15 H HA 0.045 4.580 4.556 -0.036 0.000 0.265 15 H C 1.110 176.514 175.328 0.126 0.000 0.953 15 H CA 0.265 56.345 56.048 0.053 0.000 1.197 15 H CB -0.019 29.799 29.762 0.095 0.000 1.438 15 H HN 0.211 nan 8.280 nan 0.000 0.531 16 W N 2.188 123.564 121.300 0.126 0.000 2.350 16 W HA -0.142 4.497 4.660 -0.035 0.000 0.289 16 W C 2.479 179.066 176.519 0.112 0.000 1.215 16 W CA 1.120 58.533 57.345 0.113 0.000 1.236 16 W CB -1.041 28.412 29.460 -0.012 0.000 1.130 16 W HN 0.499 nan 8.180 nan 0.000 0.541 17 H N -0.054 119.185 119.070 0.282 0.000 2.489 17 H HA -0.055 4.480 4.556 -0.036 0.000 0.293 17 H C 1.521 176.923 175.328 0.123 0.000 1.066 17 H CA 1.484 57.635 56.048 0.172 0.000 1.305 17 H CB -0.604 29.211 29.762 0.088 0.000 1.386 17 H HN 0.155 nan 8.280 nan 0.000 0.551 18 K N 0.413 120.561 120.400 -0.420 0.000 2.025 18 K HA -0.105 4.193 4.320 -0.037 0.000 0.207 18 K C 1.549 178.073 176.600 -0.127 0.000 1.049 18 K CA 1.694 57.831 56.287 -0.251 0.000 0.933 18 K CB 0.142 32.502 32.500 -0.233 0.000 0.714 18 K HN 0.221 nan 8.250 nan 0.000 0.438 19 D N -0.886 119.421 120.400 -0.155 0.000 2.305 19 D HA 0.020 4.638 4.640 -0.037 0.000 0.206 19 D C -0.332 175.502 176.300 -0.777 0.000 0.974 19 D CA 0.740 54.480 54.000 -0.434 0.000 0.871 19 D CB 0.335 40.800 40.800 -0.558 0.000 0.947 19 D HN 0.026 nan 8.370 nan 0.000 0.516 20 F N 0.313 120.221 119.950 -0.070 0.000 2.550 20 F HA 0.286 4.790 4.527 -0.039 0.000 0.348 20 F C -1.671 174.128 175.800 -0.002 0.000 1.219 20 F CA -1.956 55.989 58.000 -0.091 0.000 1.203 20 F CB 1.741 40.623 39.000 -0.198 0.000 1.436 20 F HN -0.200 nan 8.300 nan 0.000 0.541 21 P HA -0.192 nan 4.420 nan 0.000 0.221 21 P C 1.882 179.252 177.300 0.117 0.000 1.145 21 P CA 1.277 64.449 63.100 0.120 0.000 0.795 21 P CB 0.627 32.367 31.700 0.067 0.000 0.775 22 I N -0.695 119.940 120.570 0.108 0.000 2.916 22 I HA -0.165 3.983 4.170 -0.037 0.000 0.267 22 I C 1.995 178.166 176.117 0.091 0.000 1.263 22 I CA 0.526 61.874 61.300 0.082 0.000 1.471 22 I CB -0.227 37.811 38.000 0.063 0.000 1.089 22 I HN -0.129 nan 8.210 nan 0.000 0.468 23 A N 0.590 123.491 122.820 0.135 0.000 2.042 23 A HA -0.236 4.062 4.320 -0.037 0.000 0.222 23 A C 1.992 179.631 177.584 0.092 0.000 1.167 23 A CA 1.556 53.679 52.037 0.143 0.000 0.649 23 A CB -0.358 18.787 19.000 0.242 0.000 0.809 23 A HN 0.474 nan 8.150 nan 0.000 0.457 24 K N -0.097 120.348 120.400 0.075 0.000 2.570 24 K HA 0.229 4.527 4.320 -0.037 0.000 0.210 24 K C 0.868 177.484 176.600 0.027 0.000 1.048 24 K CA 0.099 56.401 56.287 0.025 0.000 1.167 24 K CB 0.412 32.910 32.500 -0.004 0.000 0.892 24 K HN 0.412 nan 8.250 nan 0.000 0.480 25 G N 0.812 109.638 108.800 0.042 0.000 2.588 25 G HA2 -0.017 3.921 3.960 -0.037 0.000 0.278 25 G HA3 -0.017 3.921 3.960 -0.037 0.000 0.278 25 G C 0.527 175.451 174.900 0.039 0.000 1.307 25 G CA -0.336 44.788 45.100 0.041 0.000 1.016 25 G HN 0.102 nan 8.290 nan 0.000 0.503 26 E N -0.676 119.549 120.200 0.042 0.000 2.478 26 E HA 0.004 4.332 4.350 -0.037 0.000 0.194 26 E C 1.254 177.894 176.600 0.067 0.000 1.045 26 E CA 0.247 56.673 56.400 0.045 0.000 0.868 26 E CB 0.344 30.067 29.700 0.039 0.000 0.885 26 E HN 0.653 nan 8.360 nan 0.000 0.505 27 R N 0.230 120.780 120.500 0.084 0.000 2.647 27 R HA 0.245 4.563 4.340 -0.037 0.000 0.295 27 R C -0.169 176.225 176.300 0.156 0.000 1.267 27 R CA -0.400 55.778 56.100 0.129 0.000 1.386 27 R CB 0.259 30.637 30.300 0.129 0.000 1.309 27 R HN -0.233 nan 8.270 nan 0.000 0.692 28 Q N 0.882 120.757 119.800 0.125 0.000 2.260 28 Q HA 0.402 4.720 4.340 -0.037 0.000 0.242 28 Q C -0.466 175.620 176.000 0.143 0.000 0.932 28 Q CA -0.127 55.749 55.803 0.122 0.000 0.891 28 Q CB 2.104 30.887 28.738 0.074 0.000 1.222 28 Q HN 0.323 nan 8.270 nan 0.000 0.453 29 S N 2.063 117.846 115.700 0.137 0.000 2.599 29 S HA 0.650 5.098 4.470 -0.037 0.000 0.294 29 S C -2.350 172.219 174.600 -0.053 0.000 1.094 29 S CA -1.131 57.096 58.200 0.045 0.000 0.931 29 S CB 2.074 65.332 63.200 0.098 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.476 nan 4.420 nan 0.000 0.279 30 P C -0.950 176.142 177.300 -0.348 0.000 1.282 30 P CA -0.415 62.306 63.100 -0.633 0.000 0.788 30 P CB 0.576 31.724 31.700 -0.920 0.000 1.139 31 V N -4.180 115.518 119.914 -0.361 0.000 3.130 31 V HA 0.547 4.645 4.120 -0.037 0.000 0.310 31 V C -0.768 175.233 176.094 -0.154 0.000 1.158 31 V CA -1.101 61.055 62.300 -0.240 0.000 1.029 31 V CB 1.488 33.078 31.823 -0.387 0.000 1.057 31 V HN 0.407 nan 8.190 nan 0.000 0.436 32 D N 1.091 121.405 120.400 -0.143 0.000 2.351 32 D HA 0.421 5.039 4.640 -0.037 0.000 0.251 32 D C -0.364 175.825 176.300 -0.186 0.000 1.137 32 D CA -0.016 53.911 54.000 -0.122 0.000 0.879 32 D CB 0.843 41.581 40.800 -0.104 0.000 1.181 32 D HN 0.647 nan 8.370 nan 0.000 0.448 33 I N 3.253 123.690 120.570 -0.220 0.000 2.306 33 I HA 0.147 4.295 4.170 -0.037 0.000 0.288 33 I C -0.157 175.758 176.117 -0.337 0.000 1.036 33 I CA -0.555 60.516 61.300 -0.382 0.000 1.221 33 I CB 1.109 38.722 38.000 -0.646 0.000 1.385 33 I HN 0.399 nan 8.210 nan 0.000 0.472 34 D N 4.220 124.477 120.400 -0.239 0.000 2.365 34 D HA 0.064 4.682 4.640 -0.037 0.000 0.237 34 D C 1.534 177.748 176.300 -0.143 0.000 1.190 34 D CA -0.254 53.667 54.000 -0.133 0.000 0.867 34 D CB 1.070 41.834 40.800 -0.061 0.000 1.050 34 D HN 0.653 nan 8.370 nan 0.000 0.491 35 T N 0.769 115.226 114.554 -0.163 0.000 2.929 35 T HA -0.198 4.130 4.350 -0.037 0.000 0.271 35 T C 1.171 175.758 174.700 -0.188 0.000 1.085 35 T CA 1.135 63.150 62.100 -0.141 0.000 1.125 35 T CB -0.326 68.475 68.868 -0.111 0.000 0.874 35 T HN 0.509 nan 8.240 nan 0.000 0.494 36 H N -0.151 118.943 119.070 0.040 0.000 2.539 36 H HA 0.311 4.845 4.556 -0.037 0.000 0.269 36 H C 1.716 177.058 175.328 0.023 0.000 0.980 36 H CA 0.771 56.843 56.048 0.040 0.000 1.152 36 H CB 0.474 30.250 29.762 0.023 0.000 1.407 36 H HN 0.366 nan 8.280 nan 0.000 0.564 37 T N -0.897 113.709 114.554 0.086 0.000 2.999 37 T HA 0.265 4.593 4.350 -0.037 0.000 0.247 37 T C 1.118 175.838 174.700 0.033 0.000 1.012 37 T CA 0.248 62.377 62.100 0.049 0.000 1.048 37 T CB 0.196 69.076 68.868 0.020 0.000 1.020 37 T HN 0.328 nan 8.240 nan 0.000 0.478 38 A N 2.320 125.155 122.820 0.024 0.000 2.524 38 A HA 0.369 4.667 4.320 -0.037 0.000 0.250 38 A C 0.220 177.840 177.584 0.061 0.000 1.078 38 A CA 0.270 52.341 52.037 0.057 0.000 0.761 38 A CB -0.060 19.009 19.000 0.115 0.000 1.012 38 A HN 0.320 nan 8.150 nan 0.000 0.500 39 K N 2.294 122.717 120.400 0.039 0.000 2.182 39 K HA 0.351 4.649 4.320 -0.037 0.000 0.262 39 K C -0.776 175.813 176.600 -0.018 0.000 0.957 39 K CA -0.690 55.608 56.287 0.018 0.000 0.842 39 K CB 0.773 33.282 32.500 0.014 0.000 1.099 39 K HN 0.674 nan 8.250 nan 0.000 0.438 40 Y N 2.926 123.133 120.300 -0.155 0.000 2.717 40 Y HA -0.022 4.506 4.550 -0.037 0.000 0.330 40 Y C -0.471 175.354 175.900 -0.125 0.000 1.217 40 Y CA 0.325 58.298 58.100 -0.212 0.000 1.506 40 Y CB 0.508 38.855 38.460 -0.188 0.000 1.268 40 Y HN 0.532 nan 8.280 nan 0.000 0.561 41 D N 8.631 128.576 120.400 -0.757 0.000 2.453 41 D HA 0.289 4.907 4.640 -0.037 0.000 0.238 41 D C -2.194 173.574 176.300 -0.886 0.000 1.088 41 D CA -2.452 51.167 54.000 -0.634 0.000 0.854 41 D CB 1.645 42.270 40.800 -0.291 0.000 1.076 41 D HN 0.371 nan 8.370 nan 0.000 0.533 42 P HA -0.039 nan 4.420 nan 0.000 0.242 42 P C 0.981 178.151 177.300 -0.216 0.000 1.197 42 P CA 0.391 63.198 63.100 -0.489 0.000 0.765 42 P CB 0.169 31.744 31.700 -0.208 0.000 0.936 43 S N -0.995 114.589 115.700 -0.193 0.000 2.496 43 S HA 0.034 4.482 4.470 -0.037 0.000 0.224 43 S C 0.923 175.481 174.600 -0.071 0.000 0.996 43 S CA -0.157 57.984 58.200 -0.098 0.000 0.927 43 S CB -1.126 62.028 63.200 -0.076 0.000 0.774 43 S HN 0.042 nan 8.310 nan 0.000 0.524 44 L N 2.840 124.006 121.223 -0.094 0.000 2.462 44 L HA 0.211 4.529 4.340 -0.037 0.000 0.272 44 L C 0.445 177.319 176.870 0.007 0.000 1.166 44 L CA -0.292 54.536 54.840 -0.019 0.000 0.880 44 L CB 0.344 42.403 42.059 -0.001 0.000 1.142 44 L HN 0.106 nan 8.230 nan 0.000 0.473 45 K N 3.793 124.207 120.400 0.023 0.000 2.107 45 K HA 0.361 4.659 4.320 -0.037 0.000 0.251 45 K C -2.182 174.445 176.600 0.045 0.000 1.012 45 K CA -2.097 54.203 56.287 0.021 0.000 0.920 45 K CB -0.078 32.425 32.500 0.005 0.000 1.033 45 K HN 0.210 nan 8.250 nan 0.000 0.478 46 P HA -0.029 nan 4.420 nan 0.000 0.264 46 P C -0.388 176.924 177.300 0.020 0.000 1.183 46 P CA -0.244 62.878 63.100 0.038 0.000 0.763 46 P CB 0.316 32.023 31.700 0.012 0.000 0.807 47 L N 3.201 124.448 121.223 0.040 0.000 2.349 47 L HA 0.411 4.729 4.340 -0.037 0.000 0.275 47 L C 0.137 176.952 176.870 -0.090 0.000 1.115 47 L CA 0.474 55.282 54.840 -0.054 0.000 0.820 47 L CB 0.771 42.790 42.059 -0.067 0.000 1.135 47 L HN 0.236 nan 8.230 nan 0.000 0.445 48 S N 4.091 119.707 115.700 -0.140 0.000 2.707 48 S HA 0.612 5.060 4.470 -0.037 0.000 0.312 48 S C -1.142 173.324 174.600 -0.225 0.000 1.116 48 S CA -0.651 57.461 58.200 -0.147 0.000 1.078 48 S CB 0.790 63.925 63.200 -0.108 0.000 0.997 48 S HN 0.389 nan 8.310 nan 0.000 0.477 49 V N 4.881 124.627 119.914 -0.279 0.000 2.311 49 V HA 0.484 4.582 4.120 -0.037 0.000 0.275 49 V C 0.316 176.149 176.094 -0.435 0.000 1.022 49 V CA -0.537 61.473 62.300 -0.483 0.000 0.830 49 V CB 1.093 32.572 31.823 -0.574 0.000 1.012 49 V HN 0.829 nan 8.190 nan 0.000 0.452 50 S N 4.734 120.238 115.700 -0.326 0.000 2.426 50 S HA 0.449 4.896 4.470 -0.037 0.000 0.236 50 S C -0.137 174.528 174.600 0.108 0.000 1.368 50 S CA -0.407 57.732 58.200 -0.101 0.000 1.154 50 S CB 0.003 63.175 63.200 -0.046 0.000 1.037 50 S HN 0.601 nan 8.310 nan 0.000 0.481 51 Y N 1.585 121.872 120.300 -0.022 0.000 2.531 51 Y HA 0.226 4.755 4.550 -0.034 0.000 0.249 51 Y C 1.620 177.522 175.900 0.003 0.000 1.168 51 Y CA -1.036 57.057 58.100 -0.013 0.000 1.226 51 Y CB -0.361 38.089 38.460 -0.017 0.000 1.177 51 Y HN 0.551 nan 8.280 nan 0.000 0.527 52 D N 0.147 120.631 120.400 0.140 0.000 2.158 52 D HA -0.164 4.454 4.640 -0.037 0.000 0.197 52 D C 1.342 177.687 176.300 0.075 0.000 0.995 52 D CA 1.490 55.539 54.000 0.082 0.000 0.846 52 D CB 0.384 41.211 40.800 0.045 0.000 0.941 52 D HN 0.077 nan 8.370 nan 0.000 0.456 53 Q N -0.133 119.717 119.800 0.082 0.000 2.204 53 Q HA 0.344 4.662 4.340 -0.037 0.000 0.209 53 Q C -0.229 175.827 176.000 0.093 0.000 0.861 53 Q CA -0.132 55.715 55.803 0.072 0.000 0.971 53 Q CB 0.576 29.348 28.738 0.057 0.000 1.095 53 Q HN 0.291 nan 8.270 nan 0.000 0.486 54 A N 1.082 123.968 122.820 0.111 0.000 2.540 54 A HA 0.238 4.536 4.320 -0.037 0.000 0.239 54 A C 0.083 177.800 177.584 0.221 0.000 1.061 54 A CA 0.520 52.649 52.037 0.154 0.000 0.758 54 A CB 0.224 19.280 19.000 0.093 0.000 0.991 54 A HN 0.101 nan 8.150 nan 0.000 0.502 55 T N 2.675 117.407 114.554 0.296 0.000 2.977 55 T HA 0.421 4.749 4.350 -0.037 0.000 0.346 55 T C 0.281 175.061 174.700 0.133 0.000 1.140 55 T CA -0.027 62.182 62.100 0.183 0.000 1.040 55 T CB 0.367 69.299 68.868 0.107 0.000 1.046 55 T HN 0.949 nan 8.240 nan 0.000 0.494 56 S N 3.101 118.753 115.700 -0.080 0.000 2.585 56 S HA 0.511 4.959 4.470 -0.037 0.000 0.273 56 S C 0.793 175.239 174.600 -0.256 0.000 1.339 56 S CA -0.717 57.135 58.200 -0.580 0.000 1.028 56 S CB 0.867 63.755 63.200 -0.520 0.000 0.906 56 S HN 0.593 nan 8.310 nan 0.000 0.528 57 L N 0.237 121.313 121.223 -0.245 0.000 2.713 57 L HA 0.494 4.812 4.340 -0.037 0.000 0.223 57 L C 1.034 177.877 176.870 -0.045 0.000 1.040 57 L CA -0.049 54.730 54.840 -0.102 0.000 0.894 57 L CB 0.324 42.341 42.059 -0.070 0.000 1.361 57 L HN 0.739 nan 8.230 nan 0.000 0.490 58 R N -0.023 120.444 120.500 -0.054 0.000 2.664 58 R HA 0.528 4.846 4.340 -0.037 0.000 0.266 58 R C -2.120 174.128 176.300 -0.085 0.000 1.046 58 R CA -0.535 55.551 56.100 -0.023 0.000 0.885 58 R CB 2.758 33.033 30.300 -0.042 0.000 1.254 58 R HN -0.013 nan 8.270 nan 0.000 0.465 59 I N 3.736 124.228 120.570 -0.131 0.000 2.498 59 I HA 0.476 4.624 4.170 -0.037 0.000 0.290 59 I C -1.773 174.253 176.117 -0.152 0.000 1.032 59 I CA -1.103 60.044 61.300 -0.255 0.000 1.073 59 I CB 1.799 39.437 38.000 -0.604 0.000 1.251 59 I HN 0.576 nan 8.210 nan 0.000 0.426 60 L N 8.052 129.232 121.223 -0.072 0.000 2.409 60 L HA 0.515 4.833 4.340 -0.037 0.000 0.272 60 L C -1.068 175.830 176.870 0.046 0.000 0.980 60 L CA -0.295 54.530 54.840 -0.025 0.000 0.826 60 L CB 1.651 43.703 42.059 -0.012 0.000 1.268 60 L HN 0.580 nan 8.230 nan 0.000 0.407 61 N N 2.844 121.560 118.700 0.027 0.000 2.406 61 N HA 0.105 4.823 4.740 -0.037 0.000 0.251 61 N C -0.039 175.495 175.510 0.041 0.000 1.069 61 N CA -0.095 53.001 53.050 0.076 0.000 0.947 61 N CB 0.666 39.174 38.487 0.035 0.000 1.111 61 N HN 0.786 nan 8.380 nan 0.000 0.497 62 N N 2.991 121.726 118.700 0.058 0.000 2.270 62 N HA 0.150 4.868 4.740 -0.037 0.000 0.198 62 N C 1.050 176.464 175.510 -0.160 0.000 1.117 62 N CA 0.300 53.351 53.050 0.003 0.000 0.845 62 N CB 0.102 38.634 38.487 0.076 0.000 0.980 62 N HN 0.621 nan 8.380 nan 0.000 0.486 63 G N -0.412 108.306 108.800 -0.136 0.000 2.199 63 G HA2 -0.316 3.622 3.960 -0.037 0.000 0.254 63 G HA3 -0.316 3.622 3.960 -0.037 0.000 0.254 63 G C 0.655 175.388 174.900 -0.280 0.000 0.982 63 G CA 0.638 45.583 45.100 -0.257 0.000 0.632 63 G HN 0.549 nan 8.290 nan 0.000 0.529 64 H N -0.630 118.555 119.070 0.191 0.000 2.521 64 H HA 0.657 5.230 4.556 0.028 0.000 0.267 64 H C 1.394 176.897 175.328 0.292 0.000 0.963 64 H CA 1.362 57.590 56.048 0.300 0.000 1.175 64 H CB 0.532 30.422 29.762 0.214 0.000 1.450 64 H HN 1.017 nan 8.280 nan 0.000 0.472 65 A N 0.783 123.772 122.820 0.281 0.000 2.593 65 A HA 0.534 4.832 4.320 -0.037 0.000 0.304 65 A C -1.722 176.020 177.584 0.263 0.000 1.233 65 A CA -0.670 51.485 52.037 0.197 0.000 0.661 65 A CB 0.469 19.509 19.000 0.067 0.000 1.338 65 A HN 0.131 nan 8.150 nan 0.000 0.495 66 F N -0.143 119.976 119.950 0.282 0.000 2.520 66 F HA 0.819 5.311 4.527 -0.058 0.000 0.322 66 F C -0.744 175.134 175.800 0.129 0.000 1.103 66 F CA -1.139 56.934 58.000 0.121 0.000 0.926 66 F CB 1.379 40.382 39.000 0.005 0.000 1.154 66 F HN 0.264 nan 8.300 nan 0.000 0.453 67 N N 2.203 121.015 118.700 0.186 0.000 2.408 67 N HA 0.424 5.142 4.740 -0.037 0.000 0.280 67 N C -1.196 174.286 175.510 -0.047 0.000 1.002 67 N CA -0.651 52.440 53.050 0.068 0.000 0.907 67 N CB 2.316 40.825 38.487 0.037 0.000 1.161 67 N HN 0.545 nan 8.380 nan 0.000 0.488 68 V N 2.381 122.123 119.914 -0.287 0.000 2.385 68 V HA 0.188 4.286 4.120 -0.037 0.000 0.269 68 V C 0.410 176.293 176.094 -0.351 0.000 1.043 68 V CA -0.431 61.557 62.300 -0.520 0.000 0.906 68 V CB 0.323 31.477 31.823 -1.114 0.000 0.995 68 V HN 0.525 nan 8.190 nan 0.000 0.467 69 E N 4.202 124.240 120.200 -0.271 0.000 2.231 69 E HA 0.597 4.925 4.350 -0.037 0.000 0.277 69 E C -1.237 175.183 176.600 -0.301 0.000 0.999 69 E CA -0.345 55.978 56.400 -0.128 0.000 0.827 69 E CB 1.794 31.443 29.700 -0.085 0.000 1.101 69 E HN 0.515 nan 8.360 nan 0.000 0.393 70 F N 0.550 120.497 119.950 -0.005 0.000 2.556 70 F HA 0.165 4.670 4.527 -0.036 0.000 0.327 70 F C 0.390 176.215 175.800 0.041 0.000 1.059 70 F CA -1.086 56.929 58.000 0.025 0.000 0.953 70 F CB 1.272 40.280 39.000 0.015 0.000 1.227 70 F HN 0.311 nan 8.300 nan 0.000 0.478 71 D N 1.830 122.349 120.400 0.198 0.000 2.342 71 D HA 0.034 4.652 4.640 -0.037 0.000 0.260 71 D C -0.080 176.335 176.300 0.190 0.000 1.278 71 D CA 0.006 54.099 54.000 0.156 0.000 0.910 71 D CB 0.273 41.140 40.800 0.112 0.000 1.079 71 D HN 0.509 nan 8.370 nan 0.000 0.496 72 D N 1.084 121.611 120.400 0.211 0.000 2.559 72 D HA -0.047 4.571 4.640 -0.037 0.000 0.234 72 D C 0.877 177.338 176.300 0.268 0.000 1.226 72 D CA -0.221 53.926 54.000 0.246 0.000 0.830 72 D CB -0.333 40.710 40.800 0.405 0.000 1.028 72 D HN 0.204 nan 8.370 nan 0.000 0.492 73 S N -0.884 114.927 115.700 0.184 0.000 2.522 73 S HA -0.001 4.447 4.470 -0.037 0.000 0.227 73 S C 0.665 175.341 174.600 0.126 0.000 0.986 73 S CA 0.146 58.441 58.200 0.159 0.000 0.929 73 S CB -0.156 63.110 63.200 0.110 0.000 0.769 73 S HN 0.373 nan 8.310 nan 0.000 0.529 74 Q N -0.423 119.434 119.800 0.095 0.000 2.648 74 Q HA 0.356 4.674 4.340 -0.037 0.000 0.300 74 Q C -1.871 174.138 176.000 0.014 0.000 0.954 74 Q CA -1.010 54.823 55.803 0.051 0.000 0.757 74 Q CB 0.503 29.267 28.738 0.043 0.000 1.482 74 Q HN -0.063 nan 8.270 nan 0.000 0.437 75 D N 1.226 121.618 120.400 -0.013 0.000 2.767 75 D HA 0.055 4.673 4.640 -0.037 0.000 0.231 75 D C 0.227 176.527 176.300 -0.000 0.000 1.105 75 D CA 0.468 54.446 54.000 -0.037 0.000 1.024 75 D CB 0.219 40.990 40.800 -0.049 0.000 1.123 75 D HN 0.307 nan 8.370 nan 0.000 0.470 76 K N 0.096 120.509 120.400 0.022 0.000 2.137 76 K HA 0.125 4.423 4.320 -0.037 0.000 0.202 76 K C 0.672 177.311 176.600 0.065 0.000 1.052 76 K CA 0.514 56.831 56.287 0.049 0.000 0.961 76 K CB 0.548 33.092 32.500 0.074 0.000 0.741 76 K HN 0.115 nan 8.250 nan 0.000 0.452 77 A N 1.465 124.320 122.820 0.058 0.000 2.446 77 A HA 0.472 4.770 4.320 -0.037 0.000 0.282 77 A C -0.710 176.968 177.584 0.157 0.000 1.102 77 A CA -0.745 51.360 52.037 0.113 0.000 0.737 77 A CB 0.985 19.928 19.000 -0.095 0.000 1.212 77 A HN -0.008 nan 8.150 nan 0.000 0.434 78 V N 0.279 120.313 119.914 0.201 0.000 2.962 78 V HA 0.910 5.008 4.120 -0.037 0.000 0.313 78 V C -1.086 175.026 176.094 0.030 0.000 1.099 78 V CA -1.014 61.355 62.300 0.116 0.000 0.971 78 V CB 1.730 33.559 31.823 0.010 0.000 1.028 78 V HN 0.995 nan 8.190 nan 0.000 0.430 79 L N 2.757 123.925 121.223 -0.093 0.000 2.341 79 L HA 0.814 5.132 4.340 -0.037 0.000 0.278 79 L C -0.275 176.490 176.870 -0.176 0.000 1.005 79 L CA 0.083 54.748 54.840 -0.293 0.000 0.818 79 L CB 1.395 43.026 42.059 -0.714 0.000 1.259 79 L HN 0.948 nan 8.230 nan 0.000 0.418 80 K N 3.066 123.362 120.400 -0.172 0.000 2.495 80 K HA 0.885 5.183 4.320 -0.037 0.000 0.268 80 K C -0.330 176.188 176.600 -0.136 0.000 1.008 80 K CA -0.653 55.571 56.287 -0.106 0.000 0.882 80 K CB 1.799 34.263 32.500 -0.060 0.000 1.443 80 K HN 0.885 nan 8.250 nan 0.000 0.447 81 G N -0.030 108.714 108.800 -0.093 0.000 2.642 81 G HA2 0.106 4.044 3.960 -0.037 0.000 0.231 81 G HA3 0.106 4.044 3.960 -0.037 0.000 0.231 81 G C 0.468 175.308 174.900 -0.100 0.000 1.338 81 G CA 0.004 45.058 45.100 -0.076 0.000 0.883 81 G HN 1.315 nan 8.290 nan 0.000 0.570 82 G N -0.798 107.979 108.800 -0.038 0.000 2.591 82 G HA2 -0.063 3.875 3.960 -0.037 0.000 0.298 82 G HA3 -0.063 3.875 3.960 -0.037 0.000 0.298 82 G C -0.334 174.573 174.900 0.011 0.000 1.195 82 G CA 1.691 46.804 45.100 0.021 0.000 0.989 82 G HN 1.580 nan 8.290 nan 0.000 0.551 83 P HA 0.235 nan 4.420 nan 0.000 0.245 83 P C 0.788 178.055 177.300 -0.055 0.000 1.206 83 P CA 0.436 63.525 63.100 -0.018 0.000 0.781 83 P CB 0.035 31.728 31.700 -0.011 0.000 0.994 84 L N 0.594 121.753 121.223 -0.105 0.000 2.350 84 L HA 0.319 4.637 4.340 -0.037 0.000 0.275 84 L C 0.405 177.289 176.870 0.022 0.000 1.099 84 L CA -0.394 54.398 54.840 -0.080 0.000 0.808 84 L CB 0.403 42.329 42.059 -0.222 0.000 1.149 84 L HN -0.229 nan 8.230 nan 0.000 0.442 85 D N 2.117 122.576 120.400 0.099 0.000 2.193 85 D HA 0.519 5.137 4.640 -0.037 0.000 0.244 85 D C 0.526 176.888 176.300 0.103 0.000 1.064 85 D CA 0.498 54.541 54.000 0.072 0.000 0.845 85 D CB 1.942 42.770 40.800 0.047 0.000 1.148 85 D HN 0.763 nan 8.370 nan 0.000 0.464 86 G N 2.321 111.143 108.800 0.036 0.000 2.584 86 G HA2 -0.183 3.755 3.960 -0.037 0.000 0.229 86 G HA3 -0.183 3.755 3.960 -0.037 0.000 0.229 86 G C -0.536 174.384 174.900 0.032 0.000 1.320 86 G CA -0.527 44.563 45.100 -0.015 0.000 0.891 86 G HN 0.517 nan 8.290 nan 0.000 0.573 87 T N 0.578 115.087 114.554 -0.075 0.000 2.824 87 T HA 0.622 4.950 4.350 -0.037 0.000 0.282 87 T C -1.078 173.527 174.700 -0.157 0.000 0.993 87 T CA -0.105 61.964 62.100 -0.052 0.000 0.967 87 T CB 1.390 70.191 68.868 -0.111 0.000 0.960 87 T HN 0.517 nan 8.240 nan 0.000 0.441 88 Y N 1.685 121.884 120.300 -0.167 0.000 2.328 88 Y HA 0.468 4.995 4.550 -0.038 0.000 0.336 88 Y C 0.853 176.652 175.900 -0.169 0.000 0.960 88 Y CA -1.179 56.822 58.100 -0.166 0.000 1.134 88 Y CB 1.420 39.811 38.460 -0.115 0.000 1.166 88 Y HN 0.272 nan 8.280 nan 0.000 0.464 89 R N 2.833 123.167 120.500 -0.276 0.000 2.297 89 R HA 0.274 4.592 4.340 -0.037 0.000 0.308 89 R C -0.906 175.312 176.300 -0.136 0.000 1.029 89 R CA -1.100 54.807 56.100 -0.323 0.000 0.929 89 R CB 1.234 31.061 30.300 -0.788 0.000 1.046 89 R HN 0.536 nan 8.270 nan 0.000 0.461 90 L N 4.639 125.858 121.223 -0.007 0.000 2.534 90 L HA 0.000 4.318 4.340 -0.037 0.000 0.271 90 L C 0.748 177.570 176.870 -0.080 0.000 1.178 90 L CA 0.915 55.616 54.840 -0.231 0.000 0.907 90 L CB 0.285 42.062 42.059 -0.470 0.000 1.164 90 L HN 0.769 nan 8.230 nan 0.000 0.482 91 I N 2.674 123.259 120.570 0.024 0.000 3.445 91 I HA 0.152 4.300 4.170 -0.037 0.000 0.288 91 I C -0.261 175.968 176.117 0.187 0.000 1.198 91 I CA 0.070 61.484 61.300 0.190 0.000 1.417 91 I CB 0.298 38.461 38.000 0.272 0.000 1.205 91 I HN 0.883 nan 8.210 nan 0.000 0.448 92 Q N 0.428 120.305 119.800 0.129 0.000 2.578 92 Q HA 0.366 4.684 4.340 -0.037 0.000 0.284 92 Q C -1.182 174.936 176.000 0.197 0.000 0.960 92 Q CA -0.813 55.109 55.803 0.198 0.000 0.809 92 Q CB 1.155 29.957 28.738 0.108 0.000 1.462 92 Q HN 0.217 nan 8.270 nan 0.000 0.392 93 F N -0.935 119.135 119.950 0.200 0.000 2.579 93 F HA 0.944 5.453 4.527 -0.031 0.000 0.324 93 F C -0.458 175.363 175.800 0.036 0.000 1.058 93 F CA -0.738 57.277 58.000 0.025 0.000 0.944 93 F CB 2.008 40.972 39.000 -0.060 0.000 1.245 93 F HN 0.857 nan 8.300 nan 0.000 0.477 94 H N -0.562 118.606 119.070 0.163 0.000 2.948 94 H HA 0.564 5.101 4.556 -0.031 0.000 0.315 94 H C -2.313 172.881 175.328 -0.223 0.000 1.360 94 H CA -1.314 54.708 56.048 -0.043 0.000 1.125 94 H CB 1.612 31.351 29.762 -0.039 0.000 1.844 94 H HN 0.729 nan 8.280 nan 0.000 0.529 95 F N -0.126 119.836 119.950 0.020 0.000 2.611 95 F HA 0.489 4.990 4.527 -0.044 0.000 0.324 95 F C 0.153 175.995 175.800 0.070 0.000 1.061 95 F CA -0.816 57.257 58.000 0.123 0.000 0.954 95 F CB 2.072 41.277 39.000 0.342 0.000 1.301 95 F HN 0.380 nan 8.300 nan 0.000 0.482 96 H N 0.303 119.699 119.070 0.544 0.000 2.589 96 H HA 0.348 4.884 4.556 -0.032 0.000 0.351 96 H C -1.500 174.108 175.328 0.466 0.000 1.074 96 H CA -0.960 55.296 56.048 0.347 0.000 1.203 96 H CB 2.049 31.964 29.762 0.254 0.000 1.558 96 H HN 0.834 nan 8.280 nan 0.000 0.522 97 W N 1.396 122.880 121.300 0.306 0.000 3.042 97 W HA 0.673 5.301 4.660 -0.053 0.000 0.342 97 W C -0.790 175.883 176.519 0.256 0.000 1.240 97 W CA -1.395 56.060 57.345 0.182 0.000 1.166 97 W CB 0.534 30.032 29.460 0.063 0.000 1.469 97 W HN 0.692 nan 8.180 nan 0.000 0.579 98 G N -0.091 108.939 108.800 0.384 0.000 2.521 98 G HA2 0.408 4.346 3.960 -0.037 0.000 0.323 98 G HA3 0.408 4.346 3.960 -0.037 0.000 0.323 98 G C 0.427 175.525 174.900 0.331 0.000 1.211 98 G CA -0.387 44.909 45.100 0.327 0.000 0.979 98 G HN 0.927 nan 8.290 nan 0.000 0.490 99 S N -1.187 114.675 115.700 0.269 0.000 2.453 99 S HA 0.196 4.644 4.470 -0.037 0.000 0.231 99 S C 0.804 175.502 174.600 0.163 0.000 1.005 99 S CA 0.336 58.662 58.200 0.210 0.000 0.949 99 S CB -0.249 63.058 63.200 0.177 0.000 0.774 99 S HN 0.321 nan 8.310 nan 0.000 0.510 100 L N 0.198 121.508 121.223 0.145 0.000 2.403 100 L HA 0.434 4.752 4.340 -0.037 0.000 0.253 100 L C -0.178 176.736 176.870 0.073 0.000 1.045 100 L CA -0.869 54.029 54.840 0.096 0.000 0.845 100 L CB 1.645 43.749 42.059 0.076 0.000 1.447 100 L HN -0.156 nan 8.230 nan 0.000 0.411 101 D N 0.675 121.099 120.400 0.041 0.000 2.310 101 D HA -0.054 4.564 4.640 -0.037 0.000 0.212 101 D C 1.630 177.922 176.300 -0.014 0.000 0.965 101 D CA 1.006 55.017 54.000 0.019 0.000 0.879 101 D CB 0.081 40.886 40.800 0.008 0.000 0.921 101 D HN 0.770 nan 8.370 nan 0.000 0.510 102 G N 0.043 108.831 108.800 -0.020 0.000 2.920 102 G HA2 -0.012 3.926 3.960 -0.037 0.000 0.208 102 G HA3 -0.012 3.926 3.960 -0.037 0.000 0.208 102 G C 0.459 175.297 174.900 -0.103 0.000 1.159 102 G CA 0.018 45.081 45.100 -0.061 0.000 0.784 102 G HN 0.362 nan 8.290 nan 0.000 0.535 103 Q N -3.610 116.125 119.800 -0.108 0.000 2.630 103 Q HA 0.601 4.919 4.340 -0.037 0.000 0.295 103 Q C 0.104 175.917 176.000 -0.312 0.000 0.944 103 Q CA -0.518 55.111 55.803 -0.289 0.000 0.766 103 Q CB 1.369 29.975 28.738 -0.220 0.000 1.471 103 Q HN 0.387 nan 8.270 nan 0.000 0.416 104 G N 0.503 108.833 108.800 -0.785 0.000 3.345 104 G HA2 -0.164 3.774 3.960 -0.037 0.000 0.199 104 G HA3 -0.164 3.774 3.960 -0.037 0.000 0.199 104 G C 0.093 174.803 174.900 -0.317 0.000 1.057 104 G CA 0.084 44.922 45.100 -0.436 0.000 0.865 104 G HN 1.164 nan 8.290 nan 0.000 0.449 105 S N 0.514 116.078 115.700 -0.227 0.000 2.593 105 S HA 0.596 5.043 4.470 -0.037 0.000 0.269 105 S C 0.835 175.420 174.600 -0.026 0.000 1.334 105 S CA 0.696 58.932 58.200 0.060 0.000 1.015 105 S CB 2.052 65.445 63.200 0.320 0.000 0.912 105 S HN 0.394 nan 8.310 nan 0.000 0.541 106 E N 0.616 120.895 120.200 0.132 0.000 2.094 106 E HA 0.045 4.373 4.350 -0.037 0.000 0.193 106 E C -0.112 176.454 176.600 -0.057 0.000 0.950 106 E CA 0.357 56.788 56.400 0.052 0.000 0.842 106 E CB -0.230 29.450 29.700 -0.032 0.000 0.816 106 E HN 0.782 nan 8.360 nan 0.000 0.465 107 H N 0.866 120.029 119.070 0.156 0.000 2.771 107 H HA 0.098 4.631 4.556 -0.037 0.000 0.364 107 H C 0.164 175.639 175.328 0.246 0.000 1.133 107 H CA 0.601 56.755 56.048 0.177 0.000 1.423 107 H CB 0.749 30.643 29.762 0.221 0.000 1.425 107 H HN 0.051 nan 8.280 nan 0.000 0.606 108 T N -1.177 113.488 114.554 0.186 0.000 2.916 108 T HA 0.633 4.961 4.350 -0.037 0.000 0.292 108 T C -0.862 173.817 174.700 -0.034 0.000 1.055 108 T CA -1.025 61.090 62.100 0.025 0.000 1.009 108 T CB 1.293 70.127 68.868 -0.056 0.000 1.118 108 T HN 0.283 nan 8.240 nan 0.000 0.497 109 V N 2.325 122.168 119.914 -0.119 0.000 2.380 109 V HA 0.358 4.456 4.120 -0.037 0.000 0.286 109 V C -0.627 175.390 176.094 -0.130 0.000 1.015 109 V CA -0.683 61.524 62.300 -0.155 0.000 0.834 109 V CB 0.791 32.563 31.823 -0.085 0.000 1.009 109 V HN 1.116 nan 8.190 nan 0.000 0.428 110 D N 4.595 124.921 120.400 -0.124 0.000 2.708 110 D HA -0.176 4.442 4.640 -0.037 0.000 0.236 110 D C 1.049 177.303 176.300 -0.077 0.000 1.146 110 D CA 0.950 54.908 54.000 -0.070 0.000 0.662 110 D CB -0.459 40.328 40.800 -0.022 0.000 1.059 110 D HN 0.803 nan 8.370 nan 0.000 0.428 111 K N -2.600 117.744 120.400 -0.092 0.000 3.547 111 K HA -0.259 4.039 4.320 -0.037 0.000 0.309 111 K C 0.560 177.086 176.600 -0.124 0.000 1.324 111 K CA 1.311 57.544 56.287 -0.090 0.000 0.988 111 K CB -1.342 31.118 32.500 -0.066 0.000 1.261 111 K HN 0.608 nan 8.250 nan 0.000 0.444 112 K N 2.420 122.719 120.400 -0.167 0.000 2.368 112 K HA 0.103 4.401 4.320 -0.037 0.000 0.282 112 K C -0.406 176.012 176.600 -0.302 0.000 1.035 112 K CA 0.164 56.294 56.287 -0.263 0.000 0.973 112 K CB 0.489 32.770 32.500 -0.366 0.000 0.957 112 K HN -0.023 nan 8.250 nan 0.000 0.474 113 K N 3.677 123.893 120.400 -0.307 0.000 2.183 113 K HA 0.163 4.461 4.320 -0.037 0.000 0.274 113 K C -0.811 175.573 176.600 -0.360 0.000 1.009 113 K CA -0.550 55.562 56.287 -0.290 0.000 0.888 113 K CB 0.817 33.130 32.500 -0.310 0.000 1.078 113 K HN 0.397 nan 8.250 nan 0.000 0.459 114 Y N 0.138 120.310 120.300 -0.214 0.000 2.334 114 Y HA 0.116 4.644 4.550 -0.038 0.000 0.325 114 Y C 1.498 177.350 175.900 -0.079 0.000 1.308 114 Y CA -0.135 57.892 58.100 -0.123 0.000 1.389 114 Y CB 0.894 39.321 38.460 -0.055 0.000 1.328 114 Y HN 0.731 nan 8.280 nan 0.000 0.532 115 A N 0.935 123.845 122.820 0.150 0.000 2.014 115 A HA 0.369 4.667 4.320 -0.037 0.000 0.218 115 A C 0.802 178.461 177.584 0.126 0.000 1.163 115 A CA 1.502 53.587 52.037 0.081 0.000 0.652 115 A CB -0.509 18.527 19.000 0.062 0.000 0.808 115 A HN 0.743 nan 8.150 nan 0.000 0.449 116 A N -1.662 121.273 122.820 0.191 0.000 2.586 116 A HA 0.672 4.970 4.320 -0.037 0.000 0.290 116 A C -1.048 176.714 177.584 0.296 0.000 1.086 116 A CA -0.274 51.912 52.037 0.248 0.000 0.665 116 A CB 0.777 19.884 19.000 0.179 0.000 1.279 116 A HN 0.205 nan 8.150 nan 0.000 0.423 117 E N 0.029 120.418 120.200 0.315 0.000 2.291 117 E HA 0.492 4.820 4.350 -0.037 0.000 0.276 117 E C -2.024 174.619 176.600 0.071 0.000 0.896 117 E CA -0.629 55.887 56.400 0.194 0.000 0.774 117 E CB 1.748 31.552 29.700 0.174 0.000 1.227 117 E HN 0.768 nan 8.360 nan 0.000 0.413 118 L N 4.502 125.704 121.223 -0.034 0.000 2.307 118 L HA 0.444 4.762 4.340 -0.037 0.000 0.282 118 L C -1.467 175.308 176.870 -0.159 0.000 1.051 118 L CA -0.040 54.609 54.840 -0.318 0.000 0.804 118 L CB 0.990 42.848 42.059 -0.336 0.000 1.197 118 L HN 0.632 nan 8.230 nan 0.000 0.431 119 H N 5.353 124.258 119.070 -0.276 0.000 2.727 119 H HA 0.464 4.998 4.556 -0.038 0.000 0.330 119 H C -1.112 174.100 175.328 -0.194 0.000 0.986 119 H CA -0.869 55.086 56.048 -0.155 0.000 1.251 119 H CB 1.408 31.076 29.762 -0.156 0.000 1.493 119 H HN 0.490 nan 8.280 nan 0.000 0.515 120 L N 4.540 125.804 121.223 0.069 0.000 2.255 120 L HA 0.273 4.591 4.340 -0.037 0.000 0.289 120 L C -0.411 176.427 176.870 -0.054 0.000 1.046 120 L CA -0.599 54.257 54.840 0.027 0.000 0.816 120 L CB 1.079 43.201 42.059 0.104 0.000 1.197 120 L HN 0.350 nan 8.230 nan 0.000 0.427 121 V N 2.939 122.778 119.914 -0.125 0.000 2.394 121 V HA 0.415 4.513 4.120 -0.037 0.000 0.282 121 V C -0.544 175.458 176.094 -0.154 0.000 1.031 121 V CA -0.644 61.648 62.300 -0.013 0.000 0.881 121 V CB 1.048 32.977 31.823 0.176 0.000 0.982 121 V HN 0.658 nan 8.190 nan 0.000 0.451 122 H N 3.390 122.561 119.070 0.168 0.000 2.768 122 H HA 0.633 5.168 4.556 -0.034 0.000 0.371 122 H C -0.837 174.718 175.328 0.379 0.000 1.151 122 H CA -0.660 55.508 56.048 0.199 0.000 1.165 122 H CB 1.611 31.440 29.762 0.112 0.000 1.722 122 H HN 0.778 nan 8.280 nan 0.000 0.543 123 W N 1.270 122.793 121.300 0.371 0.000 2.689 123 W HA 0.442 5.079 4.660 -0.037 0.000 0.340 123 W C -0.708 175.825 176.519 0.024 0.000 1.060 123 W CA -0.910 56.589 57.345 0.257 0.000 1.218 123 W CB 0.959 30.581 29.460 0.271 0.000 1.410 123 W HN 0.450 nan 8.180 nan 0.000 0.528 124 N N 2.944 121.641 118.700 -0.005 0.000 2.431 124 N HA 0.018 4.736 4.740 -0.037 0.000 0.265 124 N C 0.508 175.917 175.510 -0.169 0.000 1.184 124 N CA 0.496 53.185 53.050 -0.601 0.000 0.943 124 N CB 0.965 39.104 38.487 -0.580 0.000 1.080 124 N HN 0.537 nan 8.380 nan 0.000 0.477 128 Y N 1.767 122.103 120.300 0.061 0.000 2.466 128 Y HA 0.350 4.878 4.550 -0.037 0.000 0.272 128 Y C 1.838 177.790 175.900 0.086 0.000 1.169 128 Y CA 0.696 58.829 58.100 0.056 0.000 1.285 128 Y CB 0.963 39.435 38.460 0.021 0.000 1.078 128 Y HN 0.502 nan 8.280 nan 0.000 0.523 129 G N 0.611 109.586 108.800 0.293 0.000 2.640 129 G HA2 -0.331 3.607 3.960 -0.037 0.000 0.226 129 G HA3 -0.331 3.607 3.960 -0.037 0.000 0.226 129 G C -0.108 174.874 174.900 0.137 0.000 1.222 129 G CA 0.508 45.754 45.100 0.243 0.000 0.729 129 G HN 0.517 nan 8.290 nan 0.000 0.516 130 D N -1.838 118.468 120.400 -0.158 0.000 2.602 130 D HA 0.577 5.195 4.640 -0.037 0.000 0.236 130 D C 0.558 176.413 176.300 -0.743 0.000 1.209 130 D CA -0.339 53.271 54.000 -0.651 0.000 0.831 130 D CB 0.226 40.851 40.800 -0.292 0.000 1.478 130 D HN 0.273 nan 8.370 nan 0.000 0.438 131 F N 1.414 120.645 119.950 -1.198 0.000 2.120 131 F HA 0.022 4.530 4.527 -0.033 0.000 0.300 131 F C 2.111 177.709 175.800 -0.336 0.000 1.095 131 F CA 2.472 59.994 58.000 -0.797 0.000 1.249 131 F CB -0.348 38.229 39.000 -0.704 0.000 0.995 131 F HN 0.539 nan 8.300 nan 0.000 0.480 132 G N 0.270 108.961 108.800 -0.183 0.000 2.422 132 G HA2 -0.220 3.718 3.960 -0.037 0.000 0.218 132 G HA3 -0.220 3.718 3.960 -0.037 0.000 0.218 132 G C 1.761 176.534 174.900 -0.212 0.000 1.146 132 G CA 0.630 45.640 45.100 -0.151 0.000 0.769 132 G HN 0.201 nan 8.290 nan 0.000 0.547 133 K N 0.816 121.100 120.400 -0.192 0.000 2.062 133 K HA 0.135 4.433 4.320 -0.037 0.000 0.205 133 K C 2.899 179.347 176.600 -0.252 0.000 1.051 133 K CA 1.014 57.201 56.287 -0.167 0.000 0.941 133 K CB -0.624 31.835 32.500 -0.069 0.000 0.719 133 K HN 0.247 nan 8.250 nan 0.000 0.440 134 A N 1.604 124.288 122.820 -0.227 0.000 1.933 134 A HA -0.134 4.164 4.320 -0.037 0.000 0.218 134 A C 2.260 179.656 177.584 -0.312 0.000 1.175 134 A CA 1.943 53.866 52.037 -0.190 0.000 0.628 134 A CB -0.831 18.198 19.000 0.049 0.000 0.814 134 A HN 0.172 nan 8.150 nan 0.000 0.444 135 V N -2.498 117.157 119.914 -0.431 0.000 3.241 135 V HA -0.161 3.937 4.120 -0.037 0.000 0.269 135 V C 1.486 177.433 176.094 -0.245 0.000 1.151 135 V CA 1.885 63.966 62.300 -0.365 0.000 1.158 135 V CB -1.084 30.475 31.823 -0.440 0.000 0.764 135 V HN 0.642 nan 8.190 nan 0.000 0.508 136 Q N 0.030 119.675 119.800 -0.258 0.000 2.320 136 Q HA 0.235 4.553 4.340 -0.037 0.000 0.201 136 Q C 0.017 175.876 176.000 -0.234 0.000 0.910 136 Q CA 0.104 55.782 55.803 -0.208 0.000 0.946 136 Q CB 0.304 28.930 28.738 -0.186 0.000 1.062 136 Q HN 0.647 nan 8.270 nan 0.000 0.503 137 Q N 0.146 119.768 119.800 -0.297 0.000 2.365 137 Q HA 0.222 4.540 4.340 -0.037 0.000 0.269 137 Q C -2.009 173.908 176.000 -0.139 0.000 1.061 137 Q CA -2.131 53.487 55.803 -0.308 0.000 0.816 137 Q CB 1.651 29.968 28.738 -0.703 0.000 1.325 137 Q HN -0.104 nan 8.270 nan 0.000 0.446 138 P HA -0.126 nan 4.420 nan 0.000 0.222 138 P C 0.212 177.536 177.300 0.041 0.000 1.147 138 P CA 1.277 64.376 63.100 -0.002 0.000 0.790 138 P CB 0.329 32.039 31.700 0.016 0.000 0.780 139 D N -1.552 118.905 120.400 0.093 0.000 2.643 139 D HA 0.147 4.765 4.640 -0.037 0.000 0.244 139 D C 1.537 178.022 176.300 0.309 0.000 1.257 139 D CA -0.453 53.664 54.000 0.196 0.000 0.831 139 D CB -0.910 40.023 40.800 0.221 0.000 1.043 139 D HN 0.025 nan 8.370 nan 0.000 0.488 140 G N 0.133 109.043 108.800 0.184 0.000 2.453 140 G HA2 0.151 4.089 3.960 -0.037 0.000 0.215 140 G HA3 0.151 4.089 3.960 -0.037 0.000 0.215 140 G C 0.621 175.691 174.900 0.283 0.000 1.147 140 G CA 0.189 45.408 45.100 0.198 0.000 0.802 140 G HN 0.273 nan 8.290 nan 0.000 0.535 141 L N -0.135 121.235 121.223 0.244 0.000 2.323 141 L HA 0.750 5.068 4.340 -0.037 0.000 0.265 141 L C -0.669 176.266 176.870 0.107 0.000 1.012 141 L CA -1.133 53.860 54.840 0.255 0.000 0.820 141 L CB 2.402 44.502 42.059 0.067 0.000 1.334 141 L HN 0.043 nan 8.230 nan 0.000 0.427 142 A N 1.874 124.697 122.820 0.005 0.000 2.359 142 A HA 0.742 5.040 4.320 -0.037 0.000 0.303 142 A C -1.102 176.354 177.584 -0.213 0.000 1.066 142 A CA -0.441 51.372 52.037 -0.372 0.000 0.730 142 A CB 1.609 20.110 19.000 -0.832 0.000 1.211 142 A HN 0.339 nan 8.150 nan 0.000 0.439 143 V N 3.319 122.946 119.914 -0.479 0.000 2.409 143 V HA 0.385 4.483 4.120 -0.037 0.000 0.291 143 V C -0.583 175.335 176.094 -0.294 0.000 1.020 143 V CA -0.545 61.475 62.300 -0.466 0.000 0.848 143 V CB 1.381 32.531 31.823 -1.121 0.000 0.990 143 V HN 0.808 nan 8.190 nan 0.000 0.430 144 L N 5.244 126.447 121.223 -0.034 0.000 2.260 144 L HA 0.793 5.111 4.340 -0.037 0.000 0.289 144 L C 0.542 177.486 176.870 0.124 0.000 1.057 144 L CA 0.313 55.162 54.840 0.016 0.000 0.811 144 L CB 0.720 42.813 42.059 0.058 0.000 1.184 144 L HN 0.706 nan 8.230 nan 0.000 0.429 145 G N 6.469 115.371 108.800 0.171 0.000 2.372 145 G HA2 0.644 4.582 3.960 -0.037 0.000 0.323 145 G HA3 0.644 4.582 3.960 -0.037 0.000 0.323 145 G C -0.951 173.919 174.900 -0.050 0.000 1.152 145 G CA -0.437 44.805 45.100 0.235 0.000 0.906 145 G HN 0.592 nan 8.290 nan 0.000 0.460 146 I N 1.889 122.402 120.570 -0.095 0.000 2.478 146 I HA 0.292 4.440 4.170 -0.037 0.000 0.287 146 I C -0.764 175.248 176.117 -0.174 0.000 1.042 146 I CA -0.669 60.538 61.300 -0.155 0.000 1.067 146 I CB 1.956 39.927 38.000 -0.049 0.000 1.233 146 I HN 0.246 nan 8.210 nan 0.000 0.431 147 F N 5.938 125.840 119.950 -0.080 0.000 2.459 147 F HA 0.344 4.848 4.527 -0.037 0.000 0.346 147 F C 0.022 175.738 175.800 -0.140 0.000 1.128 147 F CA -0.214 57.648 58.000 -0.229 0.000 1.268 147 F CB 0.472 38.971 39.000 -0.834 0.000 1.161 147 F HN 0.165 nan 8.300 nan 0.000 0.583 148 L N 3.019 124.345 121.223 0.172 0.000 2.362 148 L HA 0.460 4.778 4.340 -0.037 0.000 0.275 148 L C -0.317 176.672 176.870 0.198 0.000 0.998 148 L CA -0.806 54.118 54.840 0.141 0.000 0.820 148 L CB 1.833 43.957 42.059 0.108 0.000 1.270 148 L HN 0.607 nan 8.230 nan 0.000 0.415 149 K N 1.598 122.102 120.400 0.173 0.000 2.295 149 K HA 0.832 5.130 4.320 -0.037 0.000 0.239 149 K C -1.248 175.399 176.600 0.079 0.000 0.991 149 K CA -0.927 55.465 56.287 0.176 0.000 0.845 149 K CB 2.015 34.646 32.500 0.217 0.000 1.197 149 K HN 0.166 nan 8.250 nan 0.000 0.441 150 V N 1.560 121.504 119.914 0.050 0.000 2.383 150 V HA 0.492 4.590 4.120 -0.037 0.000 0.275 150 V C 0.386 176.492 176.094 0.021 0.000 1.036 150 V CA 0.445 62.756 62.300 0.019 0.000 0.889 150 V CB 0.345 32.171 31.823 0.004 0.000 0.985 150 V HN 1.097 nan 8.190 nan 0.000 0.459 151 G N 3.675 112.486 108.800 0.018 0.000 3.349 151 G HA2 0.298 4.236 3.960 -0.037 0.000 0.155 151 G HA3 0.298 4.236 3.960 -0.037 0.000 0.155 151 G C -0.027 174.882 174.900 0.015 0.000 1.219 151 G CA 0.331 45.442 45.100 0.018 0.000 1.356 151 G HN 0.764 nan 8.290 nan 0.000 0.687 152 S N 0.583 116.294 115.700 0.018 0.000 2.585 152 S HA 0.643 5.091 4.470 -0.037 0.000 0.273 152 S C 0.575 175.187 174.600 0.019 0.000 1.339 152 S CA 0.377 58.588 58.200 0.018 0.000 1.028 152 S CB 1.307 64.518 63.200 0.019 0.000 0.906 152 S HN 1.686 nan 8.310 nan 0.000 0.528 153 A N 1.221 124.053 122.820 0.020 0.000 2.483 153 A HA 0.406 4.704 4.320 -0.037 0.000 0.238 153 A C 0.319 177.925 177.584 0.036 0.000 1.070 153 A CA -0.300 51.752 52.037 0.025 0.000 0.770 153 A CB -0.136 18.881 19.000 0.027 0.000 1.008 153 A HN 0.780 nan 8.150 nan 0.000 0.497 154 K N 2.815 123.243 120.400 0.048 0.000 2.292 154 K HA 0.436 4.734 4.320 -0.037 0.000 0.270 154 K C -2.207 174.445 176.600 0.086 0.000 1.062 154 K CA -2.173 54.155 56.287 0.068 0.000 0.916 154 K CB 1.035 33.586 32.500 0.084 0.000 1.166 154 K HN 0.295 nan 8.250 nan 0.000 0.458 155 P HA -0.110 nan 4.420 nan 0.000 0.215 155 P C 0.917 178.287 177.300 0.116 0.000 1.153 155 P CA 1.143 64.290 63.100 0.079 0.000 0.853 155 P CB 0.231 31.964 31.700 0.055 0.000 0.788 156 G N -0.716 108.159 108.800 0.125 0.000 2.559 156 G HA2 -0.185 3.753 3.960 -0.037 0.000 0.216 156 G HA3 -0.185 3.753 3.960 -0.037 0.000 0.216 156 G C 1.296 176.405 174.900 0.348 0.000 1.126 156 G CA 0.157 45.360 45.100 0.171 0.000 0.778 156 G HN 0.223 nan 8.290 nan 0.000 0.543 157 L N -0.206 121.194 121.223 0.295 0.000 2.446 157 L HA 0.269 4.587 4.340 -0.037 0.000 0.219 157 L C 2.495 179.529 176.870 0.273 0.000 1.116 157 L CA 1.055 56.096 54.840 0.335 0.000 0.844 157 L CB 0.029 42.228 42.059 0.234 0.000 0.970 157 L HN 0.208 nan 8.230 nan 0.000 0.457 158 Q N 0.169 120.096 119.800 0.212 0.000 2.167 158 Q HA -0.241 4.077 4.340 -0.037 0.000 0.202 158 Q C 2.200 178.296 176.000 0.160 0.000 0.970 158 Q CA 1.769 57.659 55.803 0.146 0.000 0.855 158 Q CB -0.167 28.634 28.738 0.105 0.000 0.911 158 Q HN 0.505 nan 8.270 nan 0.000 0.438 159 K N -0.962 119.594 120.400 0.260 0.000 2.063 159 K HA -0.139 4.159 4.320 -0.037 0.000 0.208 159 K C 1.745 178.520 176.600 0.292 0.000 1.048 159 K CA 1.574 58.039 56.287 0.297 0.000 0.928 159 K CB -0.086 32.669 32.500 0.425 0.000 0.713 159 K HN 0.145 nan 8.250 nan 0.000 0.442 160 V N 0.699 120.754 119.914 0.236 0.000 2.295 160 V HA -0.244 3.854 4.120 -0.037 0.000 0.246 160 V C 2.350 178.285 176.094 -0.265 0.000 1.049 160 V CA 1.680 63.922 62.300 -0.097 0.000 1.024 160 V CB -0.315 31.489 31.823 -0.032 0.000 0.648 160 V HN 0.178 nan 8.190 nan 0.000 0.447 161 V N 0.250 120.085 119.914 -0.131 0.000 2.332 161 V HA -0.281 3.817 4.120 -0.037 0.000 0.248 161 V C 2.183 178.167 176.094 -0.184 0.000 1.055 161 V CA 2.279 64.466 62.300 -0.189 0.000 1.038 161 V CB -0.686 31.122 31.823 -0.024 0.000 0.651 161 V HN 0.567 nan 8.190 nan 0.000 0.450 162 D N -0.835 119.516 120.400 -0.082 0.000 2.312 162 D HA -0.059 4.559 4.640 -0.037 0.000 0.211 162 D C 1.837 178.083 176.300 -0.090 0.000 0.964 162 D CA 0.754 54.718 54.000 -0.060 0.000 0.877 162 D CB 0.320 41.121 40.800 0.001 0.000 0.924 162 D HN 0.355 nan 8.370 nan 0.000 0.515 163 V N 0.484 120.313 119.914 -0.142 0.000 3.506 163 V HA 0.007 4.105 4.120 -0.037 0.000 0.263 163 V C 2.079 177.992 176.094 -0.302 0.000 1.203 163 V CA 0.330 62.523 62.300 -0.179 0.000 1.133 163 V CB -0.067 31.659 31.823 -0.162 0.000 0.802 163 V HN 0.128 nan 8.190 nan 0.000 0.459 164 L N -0.333 120.650 121.223 -0.401 0.000 2.127 164 L HA -0.170 4.148 4.340 -0.037 0.000 0.211 164 L C 2.202 178.905 176.870 -0.279 0.000 1.089 164 L CA 1.740 56.305 54.840 -0.459 0.000 0.757 164 L CB -0.689 41.029 42.059 -0.568 0.000 0.899 164 L HN 0.311 nan 8.230 nan 0.000 0.434 165 D N -0.331 119.950 120.400 -0.198 0.000 2.263 165 D HA -0.143 4.475 4.640 -0.037 0.000 0.208 165 D C 2.309 178.541 176.300 -0.114 0.000 0.971 165 D CA 1.404 55.326 54.000 -0.131 0.000 0.867 165 D CB 0.081 40.824 40.800 -0.095 0.000 0.929 165 D HN 0.330 nan 8.370 nan 0.000 0.492 166 S N -0.249 115.374 115.700 -0.129 0.000 2.562 166 S HA -0.031 4.417 4.470 -0.037 0.000 0.221 166 S C 1.280 175.812 174.600 -0.114 0.000 0.975 166 S CA -0.147 57.990 58.200 -0.105 0.000 0.918 166 S CB -0.404 62.741 63.200 -0.090 0.000 0.772 166 S HN 0.410 nan 8.310 nan 0.000 0.531 167 I N -2.287 118.192 120.570 -0.151 0.000 2.979 167 I HA 0.518 4.666 4.170 -0.037 0.000 0.337 167 I C 0.936 176.985 176.117 -0.114 0.000 1.453 167 I CA -0.778 60.439 61.300 -0.138 0.000 0.891 167 I CB 0.502 38.391 38.000 -0.185 0.000 1.887 167 I HN -0.062 nan 8.210 nan 0.000 0.546 168 K N 1.683 122.029 120.400 -0.090 0.000 2.063 168 K HA -0.056 4.241 4.320 -0.037 0.000 0.208 168 K C 0.731 177.311 176.600 -0.035 0.000 1.048 168 K CA 1.942 58.189 56.287 -0.067 0.000 0.928 168 K CB 0.096 32.564 32.500 -0.053 0.000 0.713 168 K HN 0.712 nan 8.250 nan 0.000 0.442 169 T N -1.568 112.970 114.554 -0.027 0.000 2.932 169 T HA 0.244 4.572 4.350 -0.037 0.000 0.289 169 T C -0.692 174.003 174.700 -0.009 0.000 1.039 169 T CA -1.104 60.990 62.100 -0.009 0.000 1.024 169 T CB 1.867 70.731 68.868 -0.007 0.000 1.090 169 T HN 0.082 nan 8.240 nan 0.000 0.496 170 K N 0.329 120.728 120.400 -0.002 0.000 2.504 170 K HA 0.277 4.575 4.320 -0.037 0.000 0.278 170 K C 1.411 177.997 176.600 -0.024 0.000 1.025 170 K CA 1.426 57.702 56.287 -0.019 0.000 1.093 170 K CB -0.737 31.741 32.500 -0.037 0.000 0.873 170 K HN 1.134 nan 8.250 nan 0.000 0.483 171 G N 3.242 112.027 108.800 -0.025 0.000 2.213 171 G HA2 -0.249 3.689 3.960 -0.037 0.000 0.236 171 G HA3 -0.249 3.689 3.960 -0.037 0.000 0.236 171 G C -0.278 174.608 174.900 -0.023 0.000 0.991 171 G CA 0.007 45.093 45.100 -0.023 0.000 0.629 171 G HN 0.595 nan 8.290 nan 0.000 0.517 172 K N 1.350 121.734 120.400 -0.028 0.000 2.218 172 K HA 0.554 4.852 4.320 -0.037 0.000 0.276 172 K C 0.377 176.949 176.600 -0.047 0.000 1.022 172 K CA 0.561 56.825 56.287 -0.038 0.000 0.946 172 K CB 1.302 33.775 32.500 -0.045 0.000 1.000 172 K HN 0.539 nan 8.250 nan 0.000 0.468 173 S N 0.207 115.876 115.700 -0.050 0.000 2.661 173 S HA 0.847 5.295 4.470 -0.037 0.000 0.285 173 S C -1.254 173.308 174.600 -0.063 0.000 1.138 173 S CA -1.014 57.149 58.200 -0.062 0.000 0.855 173 S CB 2.140 65.313 63.200 -0.046 0.000 1.136 173 S HN 0.652 nan 8.310 nan 0.000 0.484 174 A N 0.553 123.331 122.820 -0.070 0.000 2.539 174 A HA 0.654 4.952 4.320 -0.037 0.000 0.296 174 A C -0.828 176.756 177.584 0.001 0.000 1.073 174 A CA -0.698 51.314 52.037 -0.041 0.000 0.700 174 A CB 1.189 20.155 19.000 -0.058 0.000 1.296 174 A HN 0.933 nan 8.150 nan 0.000 0.405 175 D N -0.024 120.389 120.400 0.023 0.000 2.506 175 D HA 0.138 4.756 4.640 -0.037 0.000 0.234 175 D C -1.285 175.108 176.300 0.155 0.000 1.143 175 D CA 1.118 55.147 54.000 0.049 0.000 0.871 175 D CB 0.272 41.085 40.800 0.021 0.000 1.190 175 D HN 0.352 nan 8.370 nan 0.000 0.459 176 F N 2.577 122.471 119.950 -0.093 0.000 2.883 176 F HA 0.083 4.595 4.527 -0.025 0.000 0.383 176 F C -0.260 175.492 175.800 -0.079 0.000 1.342 176 F CA -0.455 57.487 58.000 -0.097 0.000 1.150 176 F CB 0.349 39.253 39.000 -0.159 0.000 2.189 176 F HN 0.149 nan 8.300 nan 0.000 0.593 177 T N -1.761 112.687 114.554 -0.178 0.000 2.902 177 T HA 0.353 4.681 4.350 -0.037 0.000 0.280 177 T C 0.506 175.091 174.700 -0.192 0.000 0.992 177 T CA -0.118 61.892 62.100 -0.150 0.000 1.015 177 T CB 1.229 70.048 68.868 -0.081 0.000 1.044 177 T HN 0.446 nan 8.240 nan 0.000 0.520 178 N N -1.347 117.290 118.700 -0.105 0.000 2.741 178 N HA -0.181 4.537 4.740 -0.037 0.000 0.250 178 N C -1.023 174.438 175.510 -0.082 0.000 1.115 178 N CA 0.487 53.492 53.050 -0.076 0.000 0.724 178 N CB -1.768 36.673 38.487 -0.076 0.000 1.090 178 N HN 0.643 nan 8.380 nan 0.000 0.558 179 F N 1.489 121.323 119.950 -0.193 0.000 2.404 179 F HA 0.368 4.878 4.527 -0.029 0.000 0.345 179 F C 0.185 176.066 175.800 0.134 0.000 1.110 179 F CA -1.087 56.857 58.000 -0.094 0.000 1.130 179 F CB 0.847 39.782 39.000 -0.109 0.000 1.129 179 F HN -0.039 nan 8.300 nan 0.000 0.500 180 D N 8.496 128.415 120.400 -0.802 0.000 2.412 180 D HA 0.300 4.918 4.640 -0.037 0.000 0.224 180 D C -1.847 174.177 176.300 -0.460 0.000 1.093 180 D CA -2.571 51.188 54.000 -0.402 0.000 0.850 180 D CB 1.598 42.240 40.800 -0.263 0.000 1.046 180 D HN 0.268 nan 8.370 nan 0.000 0.507 181 P HA -0.055 nan 4.420 nan 0.000 0.226 181 P C 1.048 178.419 177.300 0.119 0.000 1.153 181 P CA 0.379 63.560 63.100 0.136 0.000 0.777 181 P CB 0.410 32.129 31.700 0.032 0.000 0.794 182 R N -0.120 120.456 120.500 0.127 0.000 2.200 182 R HA -0.029 4.289 4.340 -0.037 0.000 0.234 182 R C 2.432 178.758 176.300 0.043 0.000 1.127 182 R CA 1.317 57.489 56.100 0.120 0.000 0.989 182 R CB -1.048 29.303 30.300 0.085 0.000 0.869 182 R HN 0.239 nan 8.270 nan 0.000 0.459 183 G N 0.201 108.996 108.800 -0.009 0.000 2.776 183 G HA2 -0.095 3.843 3.960 -0.037 0.000 0.209 183 G HA3 -0.095 3.843 3.960 -0.037 0.000 0.209 183 G C 1.128 176.073 174.900 0.075 0.000 1.145 183 G CA 0.115 45.220 45.100 0.009 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.019 121.257 121.223 0.088 0.000 2.640 184 L HA 0.377 4.695 4.340 -0.037 0.000 0.230 184 L C 0.577 177.481 176.870 0.056 0.000 1.123 184 L CA -0.250 54.647 54.840 0.095 0.000 0.900 184 L CB 0.085 42.180 42.059 0.060 0.000 1.146 184 L HN 0.061 nan 8.230 nan 0.000 0.484 185 L N 1.331 122.581 121.223 0.045 0.000 2.418 185 L HA 0.306 4.624 4.340 -0.037 0.000 0.265 185 L C -1.798 175.081 176.870 0.015 0.000 1.143 185 L CA -1.756 53.097 54.840 0.022 0.000 0.809 185 L CB 0.247 42.310 42.059 0.006 0.000 1.124 185 L HN -0.144 nan 8.230 nan 0.000 0.456 186 P HA 0.069 nan 4.420 nan 0.000 0.289 186 P C 0.143 177.434 177.300 -0.014 0.000 1.299 186 P CA -0.441 62.657 63.100 -0.002 0.000 0.766 186 P CB 0.910 32.605 31.700 -0.009 0.000 1.226 187 E N -0.341 119.847 120.200 -0.019 0.000 2.047 187 E HA -0.069 4.259 4.350 -0.037 0.000 0.191 187 E C 0.523 177.099 176.600 -0.039 0.000 0.987 187 E CA 0.649 57.034 56.400 -0.026 0.000 0.799 187 E CB -0.084 29.601 29.700 -0.026 0.000 0.752 187 E HN 0.350 nan 8.360 nan 0.000 0.449 188 S N -0.382 115.286 115.700 -0.053 0.000 2.541 188 S HA 0.269 4.717 4.470 -0.037 0.000 0.283 188 S C 0.419 174.982 174.600 -0.062 0.000 1.196 188 S CA -0.659 57.499 58.200 -0.070 0.000 1.062 188 S CB 1.004 64.137 63.200 -0.112 0.000 1.009 188 S HN 0.301 nan 8.310 nan 0.000 0.502 189 L N 2.835 124.033 121.223 -0.042 0.000 2.741 189 L HA 0.296 4.614 4.340 -0.037 0.000 0.237 189 L C -0.167 176.744 176.870 0.068 0.000 1.178 189 L CA -0.319 54.522 54.840 0.002 0.000 0.973 189 L CB -0.192 41.869 42.059 0.003 0.000 1.255 189 L HN 0.534 nan 8.230 nan 0.000 0.498 190 D N 1.368 121.734 120.400 -0.058 0.000 2.488 190 D HA 0.142 4.760 4.640 -0.037 0.000 0.238 190 D C -0.385 175.866 176.300 -0.081 0.000 1.138 190 D CA 0.849 54.769 54.000 -0.133 0.000 0.873 190 D CB 0.490 41.017 40.800 -0.455 0.000 1.183 190 D HN 0.167 nan 8.370 nan 0.000 0.458 191 Y N -1.192 119.083 120.300 -0.042 0.000 2.625 191 Y HA 0.629 5.158 4.550 -0.036 0.000 0.338 191 Y C -1.313 174.561 175.900 -0.044 0.000 1.123 191 Y CA -1.479 56.573 58.100 -0.081 0.000 1.046 191 Y CB 1.038 39.495 38.460 -0.004 0.000 1.299 191 Y HN 0.222 nan 8.280 nan 0.000 0.464 192 W N 0.935 122.491 121.300 0.427 0.000 2.570 192 W HA 0.618 5.256 4.660 -0.038 0.000 0.337 192 W C -0.667 176.106 176.519 0.424 0.000 1.067 192 W CA -0.735 56.803 57.345 0.321 0.000 1.229 192 W CB 2.249 31.863 29.460 0.257 0.000 1.355 192 W HN 0.704 nan 8.180 nan 0.000 0.555 193 T N 2.452 117.361 114.554 0.591 0.000 2.912 193 T HA 0.663 4.991 4.350 -0.037 0.000 0.299 193 T C -1.634 173.323 174.700 0.428 0.000 1.052 193 T CA -0.213 62.150 62.100 0.438 0.000 0.996 193 T CB 1.356 70.425 68.868 0.335 0.000 1.070 193 T HN 0.327 nan 8.240 nan 0.000 0.465 194 Y N 1.819 122.252 120.300 0.223 0.000 2.677 194 Y HA 0.775 5.303 4.550 -0.038 0.000 0.334 194 Y C -3.292 172.738 175.900 0.216 0.000 1.196 194 Y CA -2.591 55.618 58.100 0.181 0.000 1.059 194 Y CB 0.552 39.102 38.460 0.150 0.000 1.315 194 Y HN 0.390 nan 8.280 nan 0.000 0.455 195 P HA 0.544 nan 4.420 nan 0.000 0.293 195 P C -0.479 176.909 177.300 0.146 0.000 1.300 195 P CA 0.334 63.465 63.100 0.051 0.000 0.792 195 P CB 1.938 33.703 31.700 0.108 0.000 0.925 196 G N 1.666 110.551 108.800 0.141 0.000 2.933 196 G HA2 0.621 4.559 3.960 -0.037 0.000 0.203 196 G HA3 0.621 4.559 3.960 -0.037 0.000 0.203 196 G C -0.999 174.077 174.900 0.292 0.000 1.170 196 G CA -0.307 44.988 45.100 0.325 0.000 0.880 196 G HN 0.644 nan 8.290 nan 0.000 0.573 197 S N -1.344 114.612 115.700 0.428 0.000 2.697 197 S HA 0.729 5.177 4.470 -0.037 0.000 0.289 197 S C -0.445 174.378 174.600 0.372 0.000 1.149 197 S CA -0.750 57.621 58.200 0.285 0.000 0.850 197 S CB 1.108 64.418 63.200 0.184 0.000 1.151 197 S HN 0.643 nan 8.310 nan 0.000 0.491 198 L N 1.526 122.863 121.223 0.189 0.000 2.483 198 L HA 0.232 4.549 4.340 -0.037 0.000 0.276 198 L C 1.765 178.757 176.870 0.203 0.000 1.213 198 L CA 0.179 55.132 54.840 0.187 0.000 0.843 198 L CB 0.522 42.609 42.059 0.046 0.000 1.107 198 L HN 1.098 nan 8.230 nan 0.000 0.487 199 T N -3.510 111.208 114.554 0.274 0.000 3.086 199 T HA 0.084 4.412 4.350 -0.037 0.000 0.250 199 T C 0.525 175.327 174.700 0.170 0.000 1.074 199 T CA 0.083 62.328 62.100 0.241 0.000 0.988 199 T CB -0.205 68.825 68.868 0.270 0.000 0.988 199 T HN 0.714 nan 8.240 nan 0.000 0.530 200 T N -0.422 114.086 114.554 -0.076 0.000 2.908 200 T HA 0.639 4.967 4.350 -0.037 0.000 0.290 200 T C -3.329 170.785 174.700 -0.977 0.000 1.034 200 T CA -2.530 59.188 62.100 -0.637 0.000 1.010 200 T CB 1.557 70.174 68.868 -0.420 0.000 1.068 200 T HN -0.220 nan 8.240 nan 0.000 0.481 201 P HA 0.095 nan 4.420 nan 0.000 0.263 201 P C -1.691 174.988 177.300 -1.036 0.000 1.175 201 P CA -0.857 61.138 63.100 -1.841 0.000 0.761 201 P CB 0.022 29.885 31.700 -3.062 0.000 0.794 202 P HA 0.123 nan 4.420 nan 0.000 0.253 202 P C 0.190 177.246 177.300 -0.407 0.000 1.260 202 P CA 0.147 62.870 63.100 -0.628 0.000 0.800 202 P CB 0.037 31.619 31.700 -0.196 0.000 1.162 203 L N -2.664 118.328 121.223 -0.386 0.000 4.089 203 L HA -0.200 4.118 4.340 -0.037 0.000 0.408 203 L C 0.280 177.111 176.870 -0.065 0.000 1.184 203 L CA 0.054 54.780 54.840 -0.190 0.000 0.947 203 L CB -2.216 39.742 42.059 -0.169 0.000 2.066 203 L HN 0.087 nan 8.230 nan 0.000 0.851 204 L N 0.725 121.906 121.223 -0.070 0.000 2.456 204 L HA 0.062 4.380 4.340 -0.037 0.000 0.272 204 L C 1.232 178.101 176.870 -0.003 0.000 1.189 204 L CA 0.350 55.166 54.840 -0.039 0.000 0.846 204 L CB 0.340 42.357 42.059 -0.069 0.000 1.111 204 L HN 0.137 nan 8.230 nan 0.000 0.475 205 E N 2.203 122.406 120.200 0.006 0.000 2.122 205 E HA 0.091 4.419 4.350 -0.037 0.000 0.288 205 E C 0.104 176.711 176.600 0.013 0.000 1.260 205 E CA -0.224 56.197 56.400 0.036 0.000 1.344 205 E CB 0.144 29.871 29.700 0.045 0.000 1.337 205 E HN 0.713 nan 8.360 nan 0.000 0.484 206 C N -1.310 117.988 119.300 -0.003 0.000 3.512 206 C HA 0.413 4.851 4.460 -0.037 0.000 0.276 206 C C 0.336 175.305 174.990 -0.034 0.000 1.592 206 C CA -0.600 58.399 59.018 -0.033 0.000 1.803 206 C CB -0.870 26.821 27.740 -0.082 0.000 2.996 206 C HN 0.138 nan 8.230 nan 0.000 0.590 207 V N 2.075 121.956 119.914 -0.054 0.000 2.495 207 V HA 0.464 4.562 4.120 -0.037 0.000 0.298 207 V C 0.088 176.043 176.094 -0.231 0.000 1.031 207 V CA 0.292 62.467 62.300 -0.208 0.000 0.871 207 V CB 1.812 33.392 31.823 -0.404 0.000 0.988 207 V HN 0.426 nan 8.190 nan 0.000 0.432 208 T N 4.563 118.949 114.554 -0.281 0.000 2.727 208 T HA 0.274 4.602 4.350 -0.037 0.000 0.298 208 T C -0.468 173.969 174.700 -0.438 0.000 0.942 208 T CA 0.013 61.944 62.100 -0.281 0.000 0.997 208 T CB 0.034 68.754 68.868 -0.246 0.000 0.917 208 T HN 0.558 nan 8.240 nan 0.000 0.487 209 W N 3.576 124.644 121.300 -0.386 0.000 2.272 209 W HA 0.547 5.182 4.660 -0.041 0.000 0.318 209 W C 0.042 176.413 176.519 -0.246 0.000 1.255 209 W CA -0.745 56.379 57.345 -0.369 0.000 1.200 209 W CB 0.536 29.613 29.460 -0.638 0.000 1.170 209 W HN 0.457 nan 8.180 nan 0.000 0.549 210 I N 4.603 125.189 120.570 0.027 0.000 2.448 210 I HA 0.197 4.345 4.170 -0.037 0.000 0.281 210 I C -0.861 175.312 176.117 0.093 0.000 1.027 210 I CA -0.850 60.430 61.300 -0.034 0.000 1.111 210 I CB 0.949 38.736 38.000 -0.355 0.000 1.236 210 I HN -0.077 nan 8.210 nan 0.000 0.452 211 V N 6.951 127.004 119.914 0.232 0.000 2.347 211 V HA 0.380 4.478 4.120 -0.037 0.000 0.280 211 V C 0.363 176.606 176.094 0.248 0.000 1.021 211 V CA -0.594 61.811 62.300 0.174 0.000 0.847 211 V CB 1.524 33.425 31.823 0.129 0.000 0.990 211 V HN 0.499 nan 8.190 nan 0.000 0.444 212 L N 4.130 125.402 121.223 0.081 0.000 2.426 212 L HA 0.282 4.599 4.340 -0.037 0.000 0.271 212 L C 1.634 178.546 176.870 0.070 0.000 1.169 212 L CA -0.058 54.813 54.840 0.052 0.000 0.836 212 L CB 0.627 42.683 42.059 -0.005 0.000 1.112 212 L HN 0.700 nan 8.230 nan 0.000 0.465 213 K N 1.995 122.289 120.400 -0.176 0.000 2.103 213 K HA -0.069 4.229 4.320 -0.037 0.000 0.204 213 K C 0.673 177.269 176.600 -0.007 0.000 1.052 213 K CA 0.768 56.899 56.287 -0.259 0.000 0.945 213 K CB 0.237 32.242 32.500 -0.826 0.000 0.722 213 K HN 0.606 nan 8.250 nan 0.000 0.443 214 E N 2.539 122.698 120.200 -0.068 0.000 2.223 214 E HA 0.128 4.456 4.350 -0.037 0.000 0.282 214 E C -2.341 174.275 176.600 0.026 0.000 1.046 214 E CA -2.650 53.736 56.400 -0.022 0.000 0.857 214 E CB 0.891 30.555 29.700 -0.059 0.000 1.055 214 E HN 0.148 nan 8.360 nan 0.000 0.409 215 P HA 0.119 nan 4.420 nan 0.000 0.276 215 P C -0.246 177.077 177.300 0.039 0.000 1.252 215 P CA -0.238 62.875 63.100 0.022 0.000 0.802 215 P CB 0.774 32.465 31.700 -0.014 0.000 1.035 216 I N -2.165 118.434 120.570 0.048 0.000 2.664 216 I HA 0.502 4.650 4.170 -0.037 0.000 0.308 216 I C -0.210 175.945 176.117 0.064 0.000 0.984 216 I CA -0.725 60.607 61.300 0.054 0.000 1.213 216 I CB 1.463 39.500 38.000 0.062 0.000 1.379 216 I HN 0.075 nan 8.210 nan 0.000 0.501 217 S N 3.662 119.394 115.700 0.054 0.000 2.489 217 S HA 0.639 5.087 4.470 -0.037 0.000 0.291 217 S C -0.161 174.460 174.600 0.035 0.000 1.151 217 S CA -0.689 57.540 58.200 0.048 0.000 1.082 217 S CB 1.647 64.871 63.200 0.041 0.000 1.019 217 S HN 0.642 nan 8.310 nan 0.000 0.492 218 V N 0.694 120.617 119.914 0.016 0.000 3.046 218 V HA 0.899 4.997 4.120 -0.037 0.000 0.316 218 V C 0.056 176.142 176.094 -0.014 0.000 1.104 218 V CA -1.087 61.208 62.300 -0.009 0.000 1.006 218 V CB 1.632 33.415 31.823 -0.066 0.000 1.058 218 V HN 0.847 nan 8.190 nan 0.000 0.440 219 S N 1.022 116.714 115.700 -0.013 0.000 2.652 219 S HA 0.336 4.784 4.470 -0.037 0.000 0.270 219 S C 1.377 175.963 174.600 -0.023 0.000 1.243 219 S CA 0.120 58.315 58.200 -0.009 0.000 0.999 219 S CB 1.206 64.407 63.200 0.002 0.000 0.973 219 S HN 1.863 nan 8.310 nan 0.000 0.544 220 S N 0.975 116.667 115.700 -0.012 0.000 2.383 220 S HA -0.207 4.241 4.470 -0.037 0.000 0.229 220 S C 1.342 175.934 174.600 -0.013 0.000 1.030 220 S CA 1.428 59.621 58.200 -0.013 0.000 1.002 220 S CB -0.902 62.298 63.200 -0.001 0.000 0.829 220 S HN 0.798 nan 8.310 nan 0.000 0.467 221 E N 1.641 121.837 120.200 -0.005 0.000 2.110 221 E HA -0.100 4.228 4.350 -0.037 0.000 0.193 221 E C 2.417 179.016 176.600 -0.001 0.000 0.988 221 E CA 1.463 57.862 56.400 -0.001 0.000 0.804 221 E CB -0.360 29.342 29.700 0.003 0.000 0.745 221 E HN 0.701 nan 8.360 nan 0.000 0.458 222 Q N -0.098 119.699 119.800 -0.006 0.000 2.050 222 Q HA -0.108 4.210 4.340 -0.037 0.000 0.202 222 Q C 2.344 178.344 176.000 0.000 0.000 0.980 222 Q CA 1.407 57.216 55.803 0.010 0.000 0.840 222 Q CB -0.228 28.508 28.738 -0.003 0.000 0.898 222 Q HN 0.206 nan 8.270 nan 0.000 0.424 223 V N 0.785 120.633 119.914 -0.110 0.000 2.667 223 V HA -0.163 3.935 4.120 -0.037 0.000 0.252 223 V C 1.908 177.963 176.094 -0.064 0.000 1.065 223 V CA 1.077 63.245 62.300 -0.220 0.000 1.083 223 V CB -0.188 31.484 31.823 -0.252 0.000 0.692 223 V HN 0.320 nan 8.190 nan 0.000 0.468 224 L N -0.402 120.813 121.223 -0.014 0.000 2.131 224 L HA -0.186 4.132 4.340 -0.037 0.000 0.210 224 L C 2.566 179.448 176.870 0.020 0.000 1.092 224 L CA 1.783 56.633 54.840 0.015 0.000 0.759 224 L CB -0.523 41.545 42.059 0.014 0.000 0.903 224 L HN 0.271 nan 8.230 nan 0.000 0.435 225 K N -0.520 119.889 120.400 0.015 0.000 2.097 225 K HA -0.132 4.166 4.320 -0.037 0.000 0.205 225 K C 2.019 178.580 176.600 -0.065 0.000 1.050 225 K CA 1.316 57.588 56.287 -0.025 0.000 0.938 225 K CB -0.210 32.259 32.500 -0.051 0.000 0.718 225 K HN 0.109 nan 8.250 nan 0.000 0.442 226 F N 1.274 121.027 119.950 -0.328 0.000 2.161 226 F HA -0.160 4.349 4.527 -0.030 0.000 0.300 226 F C 2.103 177.779 175.800 -0.207 0.000 1.089 226 F CA 1.131 58.816 58.000 -0.524 0.000 1.282 226 F CB 0.022 38.316 39.000 -1.176 0.000 1.010 226 F HN -0.080 nan 8.300 nan 0.000 0.485 227 R N 0.186 120.759 120.500 0.121 0.000 2.339 227 R HA -0.052 4.266 4.340 -0.037 0.000 0.199 227 R C 1.371 177.753 176.300 0.137 0.000 1.018 227 R CA 0.524 56.773 56.100 0.249 0.000 1.036 227 R CB -0.184 30.241 30.300 0.208 0.000 0.899 227 R HN 0.301 nan 8.270 nan 0.000 0.473 228 K N 0.251 120.689 120.400 0.063 0.000 2.393 228 K HA 0.125 4.423 4.320 -0.037 0.000 0.193 228 K C 0.394 176.997 176.600 0.005 0.000 1.026 228 K CA -0.007 56.293 56.287 0.022 0.000 1.064 228 K CB 0.304 32.797 32.500 -0.013 0.000 0.833 228 K HN 0.056 nan 8.250 nan 0.000 0.521 229 L N 1.369 122.606 121.223 0.024 0.000 2.473 229 L HA -0.030 4.288 4.340 -0.037 0.000 0.265 229 L C 0.205 177.065 176.870 -0.016 0.000 1.243 229 L CA 0.359 55.209 54.840 0.017 0.000 0.822 229 L CB 0.149 42.276 42.059 0.113 0.000 1.101 229 L HN 0.161 nan 8.230 nan 0.000 0.507 230 N N -0.583 118.098 118.700 -0.031 0.000 2.269 230 N HA 0.259 4.977 4.740 -0.037 0.000 0.304 230 N C -0.005 175.492 175.510 -0.021 0.000 1.072 230 N CA -0.699 52.327 53.050 -0.040 0.000 0.802 230 N CB 1.642 40.136 38.487 0.010 0.000 1.348 230 N HN 0.342 nan 8.380 nan 0.000 0.484 231 F N 0.589 120.565 119.950 0.043 0.000 2.206 231 F HA -0.076 4.406 4.527 -0.074 0.000 0.298 231 F C 1.690 177.466 175.800 -0.041 0.000 1.090 231 F CA 0.404 58.402 58.000 -0.003 0.000 1.323 231 F CB -0.319 38.688 39.000 0.013 0.000 1.028 231 F HN 0.488 nan 8.300 nan 0.000 0.492 232 N N 0.933 119.741 118.700 0.181 0.000 2.399 232 N HA 0.143 4.861 4.740 -0.037 0.000 0.250 232 N C 0.518 176.052 175.510 0.039 0.000 1.272 232 N CA 0.302 53.403 53.050 0.085 0.000 0.928 232 N CB 0.660 39.192 38.487 0.076 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.585 108.225 108.800 0.016 0.000 2.599 233 G HA2 0.058 3.996 3.960 -0.037 0.000 0.264 233 G HA3 0.058 3.996 3.960 -0.037 0.000 0.264 233 G C -0.285 174.618 174.900 0.004 0.000 1.200 233 G CA -0.540 44.562 45.100 0.003 0.000 0.896 233 G HN 0.765 nan 8.290 nan 0.000 0.536 234 E N -0.422 119.776 120.200 -0.003 0.000 2.529 234 E HA 0.228 4.556 4.350 -0.037 0.000 0.259 234 E C 1.468 178.068 176.600 -0.000 0.000 0.966 234 E CA 1.059 57.456 56.400 -0.004 0.000 0.937 234 E CB -0.109 29.586 29.700 -0.008 0.000 0.923 234 E HN 1.056 nan 8.360 nan 0.000 0.468 235 G N 3.550 112.351 108.800 0.001 0.000 2.184 235 G HA2 -0.323 3.615 3.960 -0.037 0.000 0.264 235 G HA3 -0.323 3.615 3.960 -0.037 0.000 0.264 235 G C 0.073 174.977 174.900 0.006 0.000 0.975 235 G CA 0.600 45.702 45.100 0.003 0.000 0.642 235 G HN 0.615 nan 8.290 nan 0.000 0.536 236 E N 0.934 121.140 120.200 0.010 0.000 2.312 236 E HA 0.446 4.774 4.350 -0.037 0.000 0.259 236 E C -2.258 174.355 176.600 0.021 0.000 1.122 236 E CA -1.900 54.508 56.400 0.014 0.000 0.922 236 E CB 0.525 30.234 29.700 0.016 0.000 1.109 236 E HN 0.119 nan 8.360 nan 0.000 0.442 237 P HA -0.066 nan 4.420 nan 0.000 0.264 237 P C -0.859 176.468 177.300 0.046 0.000 1.193 237 P CA 0.363 63.482 63.100 0.032 0.000 0.763 237 P CB 0.345 32.063 31.700 0.031 0.000 0.810 238 E N 2.890 123.117 120.200 0.045 0.000 2.299 238 E HA 0.010 4.338 4.350 -0.037 0.000 0.272 238 E C -0.587 176.060 176.600 0.079 0.000 1.043 238 E CA 0.017 56.449 56.400 0.054 0.000 0.895 238 E CB 0.236 29.960 29.700 0.040 0.000 1.011 238 E HN 0.371 nan 8.360 nan 0.000 0.432 239 E N 4.965 125.232 120.200 0.111 0.000 2.207 239 E HA 0.209 4.537 4.350 -0.037 0.000 0.250 239 E C -0.621 176.060 176.600 0.135 0.000 0.890 239 E CA -0.461 56.045 56.400 0.177 0.000 0.749 239 E CB 1.184 31.055 29.700 0.286 0.000 1.193 239 E HN 0.507 nan 8.360 nan 0.000 0.423 240 L N 2.978 124.245 121.223 0.074 0.000 2.525 240 L HA 0.058 4.376 4.340 -0.037 0.000 0.278 240 L C 0.698 177.393 176.870 -0.291 0.000 1.218 240 L CA 0.441 55.264 54.840 -0.028 0.000 0.878 240 L CB 0.167 42.248 42.059 0.035 0.000 1.127 240 L HN 0.541 nan 8.230 nan 0.000 0.492 241 M N 6.196 125.502 119.600 -0.490 0.000 2.775 241 M HA 0.327 4.785 4.480 -0.037 0.000 0.313 241 M C -0.742 175.298 176.300 -0.434 0.000 1.429 241 M CA -0.307 54.329 55.300 -1.108 0.000 1.494 241 M CB -0.145 32.120 32.600 -0.560 0.000 1.274 241 M HN 0.459 nan 8.290 nan 0.000 0.491 242 V N 0.762 120.439 119.914 -0.396 0.000 3.114 242 V HA 0.575 4.673 4.120 -0.037 0.000 0.308 242 V C -0.385 175.691 176.094 -0.030 0.000 1.168 242 V CA -0.920 61.320 62.300 -0.100 0.000 1.015 242 V CB 1.965 33.863 31.823 0.126 0.000 1.050 242 V HN 0.726 nan 8.190 nan 0.000 0.433 243 D N 2.093 122.505 120.400 0.019 0.000 2.723 243 D HA -0.154 4.464 4.640 -0.037 0.000 0.236 243 D C 0.342 176.494 176.300 -0.247 0.000 1.138 243 D CA 1.365 55.429 54.000 0.107 0.000 0.676 243 D CB -0.909 39.961 40.800 0.116 0.000 1.069 243 D HN 1.079 nan 8.370 nan 0.000 0.430 244 N N 0.392 118.855 118.700 -0.396 0.000 2.843 244 N HA 0.026 4.744 4.740 -0.037 0.000 0.284 244 N C -0.103 175.108 175.510 -0.498 0.000 1.274 244 N CA -0.483 51.951 53.050 -1.026 0.000 1.045 244 N CB -0.517 37.530 38.487 -0.732 0.000 1.370 244 N HN 0.451 nan 8.380 nan 0.000 0.525 245 W N -0.529 120.635 121.300 -0.226 0.000 2.736 245 W HA 0.523 5.160 4.660 -0.038 0.000 0.335 245 W C -0.461 176.184 176.519 0.210 0.000 1.059 245 W CA -1.108 56.280 57.345 0.071 0.000 1.226 245 W CB 0.697 30.186 29.460 0.048 0.000 1.416 245 W HN -0.149 nan 8.180 nan 0.000 0.505 246 R N 3.614 124.341 120.500 0.377 0.000 2.357 246 R HA 0.395 4.713 4.340 -0.037 0.000 0.296 246 R C -2.157 174.282 176.300 0.231 0.000 1.052 246 R CA -1.343 54.846 56.100 0.147 0.000 0.988 246 R CB 1.090 31.486 30.300 0.159 0.000 1.025 246 R HN 0.132 nan 8.270 nan 0.000 0.469 247 P HA 0.089 nan 4.420 nan 0.000 0.274 247 P C -1.121 176.215 177.300 0.059 0.000 1.256 247 P CA -0.369 62.862 63.100 0.218 0.000 0.795 247 P CB 0.581 32.343 31.700 0.103 0.000 1.038 248 A N 1.736 124.577 122.820 0.035 0.000 2.540 248 A HA 0.136 4.434 4.320 -0.037 0.000 0.239 248 A C 0.300 177.852 177.584 -0.052 0.000 1.061 248 A CA 0.302 52.309 52.037 -0.050 0.000 0.758 248 A CB -0.506 18.460 19.000 -0.057 0.000 0.991 248 A HN 0.403 nan 8.150 nan 0.000 0.502 249 Q N 1.016 120.774 119.800 -0.070 0.000 2.241 249 Q HA 0.490 4.808 4.340 -0.037 0.000 0.262 249 Q C -2.545 173.422 176.000 -0.055 0.000 1.014 249 Q CA -2.103 53.669 55.803 -0.052 0.000 0.885 249 Q CB 0.333 29.053 28.738 -0.029 0.000 1.311 249 Q HN 0.481 nan 8.270 nan 0.000 0.461 250 P HA -0.003 nan 4.420 nan 0.000 0.268 250 P C 0.497 177.775 177.300 -0.037 0.000 1.204 250 P CA -0.141 62.935 63.100 -0.039 0.000 0.768 250 P CB 0.504 32.187 31.700 -0.028 0.000 0.842 251 L N 3.311 124.502 121.223 -0.052 0.000 2.156 251 L HA -0.099 4.219 4.340 -0.037 0.000 0.208 251 L C 1.008 177.871 176.870 -0.011 0.000 1.095 251 L CA 1.603 56.410 54.840 -0.054 0.000 0.770 251 L CB -0.636 41.373 42.059 -0.082 0.000 0.914 251 L HN 0.348 nan 8.230 nan 0.000 0.439 252 K N -0.256 120.138 120.400 -0.009 0.000 1.882 252 K HA -0.326 3.972 4.320 -0.037 0.000 0.199 252 K C 0.982 177.588 176.600 0.011 0.000 1.562 252 K CA 1.701 57.992 56.287 0.005 0.000 0.515 252 K CB -1.901 30.610 32.500 0.018 0.000 0.682 252 K HN 0.510 nan 8.250 nan 0.000 0.843 253 N N 2.685 121.399 118.700 0.024 0.000 2.449 253 N HA -0.030 4.688 4.740 -0.037 0.000 0.191 253 N C 0.247 175.778 175.510 0.035 0.000 1.161 253 N CA 0.676 53.742 53.050 0.026 0.000 0.863 253 N CB 0.061 38.565 38.487 0.027 0.000 0.980 253 N HN 0.259 nan 8.380 nan 0.000 0.458 254 R N -0.085 120.441 120.500 0.042 0.000 2.532 254 R HA 0.315 4.633 4.340 -0.037 0.000 0.272 254 R C -0.228 176.103 176.300 0.053 0.000 1.032 254 R CA -0.540 55.603 56.100 0.071 0.000 1.089 254 R CB 0.692 31.063 30.300 0.118 0.000 1.098 254 R HN 0.208 nan 8.270 nan 0.000 0.526 255 Q N 1.827 121.676 119.800 0.081 0.000 2.333 255 Q HA 0.402 4.720 4.340 -0.037 0.000 0.267 255 Q C -0.525 175.541 176.000 0.111 0.000 1.012 255 Q CA -0.436 55.407 55.803 0.067 0.000 0.824 255 Q CB 2.378 31.151 28.738 0.059 0.000 1.290 255 Q HN 0.503 nan 8.270 nan 0.000 0.449 256 I N 2.441 123.058 120.570 0.078 0.000 2.353 256 I HA 0.309 4.457 4.170 -0.037 0.000 0.293 256 I C 0.167 176.370 176.117 0.144 0.000 0.992 256 I CA -0.720 60.661 61.300 0.135 0.000 1.268 256 I CB 0.855 38.866 38.000 0.020 0.000 1.387 256 I HN 0.095 nan 8.210 nan 0.000 0.478 257 K N 5.021 125.538 120.400 0.196 0.000 2.207 257 K HA 0.740 5.038 4.320 -0.037 0.000 0.255 257 K C -0.683 175.998 176.600 0.136 0.000 0.941 257 K CA -0.632 55.724 56.287 0.114 0.000 0.825 257 K CB 2.360 34.901 32.500 0.068 0.000 1.119 257 K HN 0.660 nan 8.250 nan 0.000 0.430 258 A N 0.834 123.627 122.820 -0.044 0.000 2.312 258 A HA 0.348 4.646 4.320 -0.037 0.000 0.326 258 A C 0.885 178.192 177.584 -0.462 0.000 1.172 258 A CA -0.399 51.417 52.037 -0.369 0.000 0.821 258 A CB 0.635 19.164 19.000 -0.786 0.000 1.166 258 A HN 0.737 nan 8.150 nan 0.000 0.493 259 S N 0.589 115.912 115.700 -0.628 0.000 2.558 259 S HA 0.258 4.706 4.470 -0.037 0.000 0.217 259 S C 0.120 174.696 174.600 -0.039 0.000 0.975 259 S CA 0.164 58.070 58.200 -0.490 0.000 0.912 259 S CB -0.702 61.832 63.200 -1.109 0.000 0.776 259 S HN 0.982 nan 8.310 nan 0.000 0.526 260 F N 0.107 120.022 119.950 -0.059 0.000 2.577 260 F HA 0.791 5.296 4.527 -0.037 0.000 0.318 260 F C -0.202 175.465 175.800 -0.221 0.000 1.065 260 F CA -1.609 56.303 58.000 -0.146 0.000 0.929 260 F CB 1.138 40.002 39.000 -0.226 0.000 1.237 260 F HN -0.311 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.183 120.400 -0.361 0.000 2.780 261 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 261 K CA 0.000 55.968 56.287 -0.532 0.000 0.838 261 K CB 0.000 32.137 32.500 -0.606 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543