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 2wej_1_A 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 0.000 175.270 175.328 -0.097 0.000 0.993 3 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 3 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 4 H N 0.541 119.761 119.070 0.251 0.000 2.559 4 H HA 0.113 4.722 4.556 0.089 0.000 0.343 4 H C 0.099 175.492 175.328 0.107 0.000 1.209 4 H CA -0.164 55.981 56.048 0.160 0.000 1.287 4 H CB 0.897 30.757 29.762 0.163 0.000 1.650 4 H HN 0.436 nan 8.280 nan 0.000 0.567 5 W N 0.953 122.391 121.300 0.231 0.000 2.150 5 W HA 0.464 5.175 4.660 0.086 0.000 0.341 5 W C -0.590 175.939 176.519 0.016 0.000 1.276 5 W CA -0.189 57.196 57.345 0.067 0.000 1.238 5 W CB -0.015 29.329 29.460 -0.193 0.000 1.128 5 W HN 0.654 nan 8.180 nan 0.000 0.581 6 G N 1.404 110.339 108.800 0.224 0.000 2.635 6 G HA2 0.327 4.340 3.960 0.088 0.000 0.194 6 G HA3 0.327 4.340 3.960 0.088 0.000 0.194 6 G C -1.765 173.101 174.900 -0.056 0.000 1.198 6 G CA -0.665 44.356 45.100 -0.131 0.000 0.972 6 G HN 0.458 nan 8.290 nan 0.000 0.520 7 Y N 0.982 121.278 120.300 -0.006 0.000 2.682 7 Y HA 0.481 5.085 4.550 0.089 0.000 0.251 7 Y C 1.435 177.282 175.900 -0.088 0.000 1.172 7 Y CA -0.157 57.941 58.100 -0.004 0.000 1.186 7 Y CB 1.063 39.509 38.460 -0.023 0.000 1.216 7 Y HN 0.653 nan 8.280 nan 0.000 0.540 8 G N -0.027 108.778 108.800 0.009 0.000 2.537 8 G HA2 0.171 4.184 3.960 0.088 0.000 0.297 8 G HA3 0.171 4.184 3.960 0.088 0.000 0.297 8 G C 0.753 175.627 174.900 -0.043 0.000 1.310 8 G CA -0.379 44.715 45.100 -0.010 0.000 1.027 8 G HN 0.079 nan 8.290 nan 0.000 0.505 9 K N -1.089 119.243 120.400 -0.114 0.000 2.147 9 K HA -0.075 4.298 4.320 0.088 0.000 0.205 9 K C 1.848 178.260 176.600 -0.314 0.000 1.049 9 K CA 1.716 57.847 56.287 -0.260 0.000 0.936 9 K CB -0.287 31.949 32.500 -0.440 0.000 0.722 9 K HN 0.649 nan 8.250 nan 0.000 0.446 10 H N -1.514 117.526 119.070 -0.049 0.000 2.648 10 H HA 0.180 4.789 4.556 0.088 0.000 0.265 10 H C 0.155 175.149 175.328 -0.555 0.000 0.961 10 H CA 0.648 56.564 56.048 -0.220 0.000 1.185 10 H CB 0.346 30.035 29.762 -0.123 0.000 1.449 10 H HN 0.337 nan 8.280 nan 0.000 0.523 11 N N -0.377 118.213 118.700 -0.182 0.000 2.232 11 N HA 0.108 4.901 4.740 0.088 0.000 0.240 11 N C 0.543 176.176 175.510 0.206 0.000 1.307 11 N CA 0.162 53.179 53.050 -0.056 0.000 0.859 11 N CB 0.019 38.535 38.487 0.048 0.000 1.260 11 N HN 0.154 nan 8.380 nan 0.000 0.501 12 G N 1.159 110.036 108.800 0.129 0.000 2.535 12 G HA2 0.345 4.358 3.960 0.088 0.000 0.282 12 G HA3 0.345 4.358 3.960 0.088 0.000 0.282 12 G C -1.535 173.045 174.900 -0.533 0.000 1.350 12 G CA -1.283 43.796 45.100 -0.035 0.000 1.039 12 G HN -0.104 nan 8.290 nan 0.000 0.509 13 P HA -0.159 nan 4.420 nan 0.000 0.217 13 P C 1.683 178.511 177.300 -0.787 0.000 1.148 13 P CA 1.598 63.686 63.100 -1.687 0.000 0.834 13 P CB 0.182 31.235 31.700 -1.077 0.000 0.783 14 E N -1.795 118.156 120.200 -0.415 0.000 2.418 14 E HA -0.181 4.222 4.350 0.088 0.000 0.197 14 E C 1.344 177.859 176.600 -0.140 0.000 1.026 14 E CA 1.234 57.486 56.400 -0.247 0.000 0.862 14 E CB -1.178 28.367 29.700 -0.259 0.000 0.799 14 E HN 0.500 nan 8.360 nan 0.000 0.518 15 H N -1.367 117.683 119.070 -0.033 0.000 2.654 15 H HA 0.064 4.673 4.556 0.088 0.000 0.264 15 H C 1.054 176.486 175.328 0.172 0.000 0.954 15 H CA 0.133 56.231 56.048 0.083 0.000 1.199 15 H CB 0.082 29.903 29.762 0.098 0.000 1.446 15 H HN 0.180 nan 8.280 nan 0.000 0.516 16 W N 1.923 123.324 121.300 0.168 0.000 2.350 16 W HA -0.143 4.570 4.660 0.087 0.000 0.289 16 W C 2.396 179.001 176.519 0.142 0.000 1.215 16 W CA 1.358 58.792 57.345 0.148 0.000 1.236 16 W CB -1.219 28.259 29.460 0.031 0.000 1.130 16 W HN 0.571 nan 8.180 nan 0.000 0.541 17 H N -0.672 118.569 119.070 0.286 0.000 2.489 17 H HA -0.048 4.561 4.556 0.088 0.000 0.295 17 H C 1.786 177.179 175.328 0.108 0.000 1.082 17 H CA 1.884 58.034 56.048 0.170 0.000 1.295 17 H CB -0.576 29.238 29.762 0.086 0.000 1.380 17 H HN 0.037 nan 8.280 nan 0.000 0.548 18 K N 0.142 120.215 120.400 -0.544 0.000 2.057 18 K HA -0.092 4.281 4.320 0.088 0.000 0.206 18 K C 1.300 177.766 176.600 -0.224 0.000 1.050 18 K CA 1.402 57.459 56.287 -0.383 0.000 0.935 18 K CB 0.167 32.468 32.500 -0.331 0.000 0.715 18 K HN 0.403 nan 8.250 nan 0.000 0.439 19 D N -0.571 119.690 120.400 -0.232 0.000 2.305 19 D HA 0.016 4.709 4.640 0.088 0.000 0.206 19 D C -0.253 175.559 176.300 -0.813 0.000 0.974 19 D CA 0.769 54.448 54.000 -0.536 0.000 0.871 19 D CB 0.418 40.800 40.800 -0.698 0.000 0.947 19 D HN 0.048 nan 8.370 nan 0.000 0.516 20 F N 0.780 120.711 119.950 -0.032 0.000 2.550 20 F HA 0.271 4.852 4.527 0.090 0.000 0.348 20 F C -1.691 174.127 175.800 0.031 0.000 1.219 20 F CA -1.916 56.068 58.000 -0.027 0.000 1.203 20 F CB 1.724 40.669 39.000 -0.093 0.000 1.436 20 F HN -0.224 nan 8.300 nan 0.000 0.541 21 P HA -0.192 nan 4.420 nan 0.000 0.221 21 P C 1.916 179.294 177.300 0.130 0.000 1.145 21 P CA 1.255 64.431 63.100 0.126 0.000 0.795 21 P CB 0.614 32.354 31.700 0.066 0.000 0.775 22 I N -0.621 120.025 120.570 0.126 0.000 2.850 22 I HA -0.198 4.025 4.170 0.088 0.000 0.266 22 I C 1.955 178.140 176.117 0.113 0.000 1.257 22 I CA 0.570 61.931 61.300 0.102 0.000 1.465 22 I CB -0.200 37.852 38.000 0.086 0.000 1.091 22 I HN -0.117 nan 8.210 nan 0.000 0.467 23 A N 0.460 123.375 122.820 0.159 0.000 2.024 23 A HA -0.206 4.167 4.320 0.088 0.000 0.220 23 A C 1.970 179.618 177.584 0.107 0.000 1.164 23 A CA 1.399 53.535 52.037 0.165 0.000 0.643 23 A CB -0.302 18.853 19.000 0.258 0.000 0.806 23 A HN 0.460 nan 8.150 nan 0.000 0.451 24 K N -0.086 120.366 120.400 0.087 0.000 2.493 24 K HA 0.240 4.612 4.320 0.088 0.000 0.207 24 K C 0.913 177.536 176.600 0.038 0.000 1.033 24 K CA 0.073 56.382 56.287 0.037 0.000 1.161 24 K CB 0.510 33.013 32.500 0.005 0.000 0.873 24 K HN 0.399 nan 8.250 nan 0.000 0.491 25 G N 0.792 109.625 108.800 0.054 0.000 2.516 25 G HA2 -0.016 3.997 3.960 0.088 0.000 0.276 25 G HA3 -0.016 3.997 3.960 0.088 0.000 0.276 25 G C 0.520 175.449 174.900 0.049 0.000 1.390 25 G CA -0.320 44.810 45.100 0.051 0.000 1.050 25 G HN 0.072 nan 8.290 nan 0.000 0.519 26 E N -0.585 119.646 120.200 0.052 0.000 2.385 26 E HA 0.002 4.405 4.350 0.088 0.000 0.194 26 E C 1.272 177.917 176.600 0.075 0.000 1.013 26 E CA 0.304 56.736 56.400 0.053 0.000 0.866 26 E CB 0.335 30.064 29.700 0.047 0.000 0.832 26 E HN 0.633 nan 8.360 nan 0.000 0.500 27 R N 0.498 121.054 120.500 0.093 0.000 2.718 27 R HA 0.267 4.659 4.340 0.088 0.000 0.307 27 R C -0.172 176.227 176.300 0.165 0.000 1.244 27 R CA -0.403 55.779 56.100 0.138 0.000 1.348 27 R CB 0.316 30.701 30.300 0.141 0.000 1.304 27 R HN -0.233 nan 8.270 nan 0.000 0.663 28 Q N 0.917 120.799 119.800 0.136 0.000 2.299 28 Q HA 0.382 4.774 4.340 0.088 0.000 0.246 28 Q C -0.437 175.653 176.000 0.151 0.000 0.935 28 Q CA -0.098 55.785 55.803 0.134 0.000 0.887 28 Q CB 2.071 30.863 28.738 0.089 0.000 1.223 28 Q HN 0.344 nan 8.270 nan 0.000 0.439 29 S N 2.121 117.904 115.700 0.139 0.000 2.600 29 S HA 0.656 5.179 4.470 0.088 0.000 0.300 29 S C -2.337 172.228 174.600 -0.059 0.000 1.087 29 S CA -1.126 57.096 58.200 0.037 0.000 0.965 29 S CB 2.079 65.295 63.200 0.027 0.000 1.089 29 S HN 0.451 nan 8.310 nan 0.000 0.496 30 P HA 0.512 nan 4.420 nan 0.000 0.293 30 P C -0.950 176.154 177.300 -0.327 0.000 1.304 30 P CA -0.444 62.291 63.100 -0.608 0.000 0.767 30 P CB 0.584 31.752 31.700 -0.886 0.000 1.247 31 V N -4.382 115.336 119.914 -0.326 0.000 3.160 31 V HA 0.551 4.724 4.120 0.088 0.000 0.310 31 V C -0.711 175.299 176.094 -0.140 0.000 1.181 31 V CA -1.104 61.063 62.300 -0.222 0.000 1.047 31 V CB 1.392 32.991 31.823 -0.373 0.000 1.068 31 V HN 0.410 nan 8.190 nan 0.000 0.441 32 D N 0.790 121.111 120.400 -0.133 0.000 2.351 32 D HA 0.410 5.103 4.640 0.088 0.000 0.251 32 D C -0.342 175.850 176.300 -0.179 0.000 1.137 32 D CA -0.036 53.894 54.000 -0.117 0.000 0.879 32 D CB 0.806 41.547 40.800 -0.100 0.000 1.181 32 D HN 0.627 nan 8.370 nan 0.000 0.448 33 I N 3.296 123.737 120.570 -0.215 0.000 2.287 33 I HA 0.138 4.361 4.170 0.088 0.000 0.290 33 I C -0.054 175.861 176.117 -0.335 0.000 1.069 33 I CA -0.503 60.573 61.300 -0.373 0.000 1.237 33 I CB 0.922 38.529 38.000 -0.654 0.000 1.418 33 I HN 0.394 nan 8.210 nan 0.000 0.481 34 D N 4.265 124.525 120.400 -0.233 0.000 2.352 34 D HA 0.048 4.741 4.640 0.088 0.000 0.245 34 D C 1.570 177.785 176.300 -0.142 0.000 1.224 34 D CA -0.146 53.769 54.000 -0.140 0.000 0.879 34 D CB 1.013 41.772 40.800 -0.069 0.000 1.057 34 D HN 0.653 nan 8.370 nan 0.000 0.491 35 T N 1.063 115.521 114.554 -0.160 0.000 2.915 35 T HA -0.202 4.201 4.350 0.088 0.000 0.269 35 T C 1.509 176.131 174.700 -0.129 0.000 1.071 35 T CA 0.946 62.975 62.100 -0.118 0.000 1.132 35 T CB -0.179 68.638 68.868 -0.086 0.000 0.878 35 T HN 0.487 nan 8.240 nan 0.000 0.479 36 H N 0.757 119.847 119.070 0.034 0.000 2.470 36 H HA 0.127 4.736 4.556 0.089 0.000 0.289 36 H C 2.141 177.480 175.328 0.019 0.000 1.033 36 H CA 1.527 57.594 56.048 0.031 0.000 1.331 36 H CB -0.193 29.580 29.762 0.018 0.000 1.414 36 H HN 0.430 nan 8.280 nan 0.000 0.545 37 T N 0.574 115.184 114.554 0.092 0.000 3.067 37 T HA 0.188 4.591 4.350 0.088 0.000 0.257 37 T C 1.100 175.822 174.700 0.036 0.000 1.105 37 T CA 0.289 62.419 62.100 0.050 0.000 1.104 37 T CB -0.085 68.796 68.868 0.021 0.000 0.925 37 T HN 0.306 nan 8.240 nan 0.000 0.498 38 A N 1.930 124.771 122.820 0.034 0.000 2.477 38 A HA 0.428 4.801 4.320 0.088 0.000 0.246 38 A C 0.235 177.857 177.584 0.065 0.000 1.078 38 A CA -0.171 51.905 52.037 0.065 0.000 0.770 38 A CB 0.087 19.172 19.000 0.141 0.000 1.011 38 A HN 0.247 nan 8.150 nan 0.000 0.494 39 K N 2.266 122.702 120.400 0.061 0.000 2.234 39 K HA 0.334 4.707 4.320 0.088 0.000 0.277 39 K C -0.740 175.882 176.600 0.036 0.000 1.038 39 K CA -0.450 55.865 56.287 0.047 0.000 0.888 39 K CB 0.309 32.829 32.500 0.033 0.000 1.091 39 K HN 0.577 nan 8.250 nan 0.000 0.467 40 Y N 3.442 123.679 120.300 -0.105 0.000 2.721 40 Y HA 0.086 4.689 4.550 0.087 0.000 0.329 40 Y C -0.492 175.355 175.900 -0.089 0.000 1.211 40 Y CA 0.378 58.387 58.100 -0.152 0.000 1.512 40 Y CB 0.516 38.884 38.460 -0.153 0.000 1.249 40 Y HN 0.662 nan 8.280 nan 0.000 0.549 41 D N 9.110 129.139 120.400 -0.619 0.000 2.446 41 D HA 0.264 4.957 4.640 0.088 0.000 0.251 41 D C -2.147 173.703 176.300 -0.750 0.000 1.137 41 D CA -2.352 51.331 54.000 -0.527 0.000 0.890 41 D CB 1.440 42.102 40.800 -0.230 0.000 1.071 41 D HN 0.376 nan 8.370 nan 0.000 0.528 42 P HA -0.075 nan 4.420 nan 0.000 0.234 42 P C 0.907 178.058 177.300 -0.248 0.000 1.167 42 P CA 0.462 63.195 63.100 -0.611 0.000 0.763 42 P CB 0.173 31.688 31.700 -0.308 0.000 0.835 43 S N -1.453 114.123 115.700 -0.207 0.000 2.575 43 S HA 0.096 4.619 4.470 0.088 0.000 0.215 43 S C 0.763 175.321 174.600 -0.070 0.000 0.966 43 S CA -0.370 57.768 58.200 -0.103 0.000 0.911 43 S CB -0.906 62.248 63.200 -0.077 0.000 0.780 43 S HN 0.032 nan 8.310 nan 0.000 0.514 44 L N 2.940 124.108 121.223 -0.092 0.000 2.360 44 L HA 0.302 4.695 4.340 0.088 0.000 0.276 44 L C 0.442 177.329 176.870 0.029 0.000 1.121 44 L CA -0.465 54.369 54.840 -0.009 0.000 0.845 44 L CB 0.651 42.704 42.059 -0.011 0.000 1.143 44 L HN 0.140 nan 8.230 nan 0.000 0.452 45 K N 3.770 124.208 120.400 0.064 0.000 2.168 45 K HA 0.342 4.715 4.320 0.088 0.000 0.258 45 K C -2.288 174.381 176.600 0.116 0.000 1.010 45 K CA -1.733 54.589 56.287 0.058 0.000 0.929 45 K CB 0.110 32.625 32.500 0.026 0.000 0.998 45 K HN 0.239 nan 8.250 nan 0.000 0.479 46 P HA 0.078 nan 4.420 nan 0.000 0.269 46 P C -0.021 177.311 177.300 0.053 0.000 1.209 46 P CA -0.084 63.074 63.100 0.096 0.000 0.776 46 P CB 0.407 32.129 31.700 0.036 0.000 0.876 47 L N 1.388 122.635 121.223 0.040 0.000 2.461 47 L HA 0.151 4.544 4.340 0.088 0.000 0.272 47 L C 0.878 177.678 176.870 -0.118 0.000 1.197 47 L CA 0.400 55.170 54.840 -0.116 0.000 0.836 47 L CB 0.481 42.419 42.059 -0.201 0.000 1.105 47 L HN 0.383 nan 8.230 nan 0.000 0.477 48 S N 2.664 118.270 115.700 -0.158 0.000 2.594 48 S HA 0.481 5.004 4.470 0.088 0.000 0.322 48 S C -0.741 173.723 174.600 -0.226 0.000 1.085 48 S CA -0.702 57.406 58.200 -0.154 0.000 1.116 48 S CB 0.792 63.924 63.200 -0.114 0.000 0.979 48 S HN 0.277 nan 8.310 nan 0.000 0.465 49 V N 5.084 124.831 119.914 -0.279 0.000 2.328 49 V HA 0.465 4.638 4.120 0.088 0.000 0.278 49 V C -0.025 175.827 176.094 -0.403 0.000 1.021 49 V CA -0.590 61.430 62.300 -0.467 0.000 0.838 49 V CB 1.261 32.732 31.823 -0.588 0.000 0.999 49 V HN 0.855 nan 8.190 nan 0.000 0.447 50 S N 4.810 120.324 115.700 -0.310 0.000 2.426 50 S HA 0.446 4.968 4.470 0.088 0.000 0.236 50 S C -0.253 174.391 174.600 0.073 0.000 1.368 50 S CA -0.359 57.775 58.200 -0.111 0.000 1.154 50 S CB 0.108 63.279 63.200 -0.050 0.000 1.037 50 S HN 0.659 nan 8.310 nan 0.000 0.481 51 Y N 1.589 121.870 120.300 -0.031 0.000 2.507 51 Y HA 0.119 4.725 4.550 0.094 0.000 0.254 51 Y C 1.786 177.681 175.900 -0.009 0.000 1.171 51 Y CA -1.438 56.645 58.100 -0.028 0.000 1.238 51 Y CB -0.255 38.182 38.460 -0.038 0.000 1.148 51 Y HN 0.557 nan 8.280 nan 0.000 0.525 52 D N -0.331 120.146 120.400 0.129 0.000 2.218 52 D HA -0.223 4.470 4.640 0.088 0.000 0.204 52 D C 1.276 177.618 176.300 0.070 0.000 0.976 52 D CA 0.945 54.991 54.000 0.076 0.000 0.853 52 D CB 0.054 40.878 40.800 0.040 0.000 0.939 52 D HN 0.290 nan 8.370 nan 0.000 0.481 53 Q N 0.331 120.177 119.800 0.078 0.000 2.220 53 Q HA 0.354 4.747 4.340 0.088 0.000 0.205 53 Q C -0.181 175.874 176.000 0.092 0.000 0.865 53 Q CA -0.227 55.618 55.803 0.070 0.000 0.960 53 Q CB 0.526 29.298 28.738 0.056 0.000 1.097 53 Q HN 0.319 nan 8.270 nan 0.000 0.493 54 A N 0.045 122.931 122.820 0.110 0.000 2.540 54 A HA 0.229 4.602 4.320 0.088 0.000 0.239 54 A C -0.137 177.586 177.584 0.233 0.000 1.061 54 A CA 0.461 52.592 52.037 0.157 0.000 0.758 54 A CB 0.276 19.335 19.000 0.098 0.000 0.991 54 A HN 0.248 nan 8.150 nan 0.000 0.502 55 T N 2.673 117.413 114.554 0.311 0.000 2.977 55 T HA 0.425 4.828 4.350 0.088 0.000 0.346 55 T C 0.286 175.073 174.700 0.146 0.000 1.140 55 T CA -0.006 62.214 62.100 0.200 0.000 1.040 55 T CB 0.305 69.248 68.868 0.124 0.000 1.046 55 T HN 0.940 nan 8.240 nan 0.000 0.494 56 S N 3.133 118.795 115.700 -0.065 0.000 2.585 56 S HA 0.503 5.026 4.470 0.088 0.000 0.273 56 S C 0.840 175.293 174.600 -0.244 0.000 1.339 56 S CA -0.758 57.115 58.200 -0.545 0.000 1.028 56 S CB 0.905 63.811 63.200 -0.489 0.000 0.906 56 S HN 0.586 nan 8.310 nan 0.000 0.528 57 L N 0.192 121.270 121.223 -0.242 0.000 2.663 57 L HA 0.484 4.877 4.340 0.088 0.000 0.218 57 L C 1.082 177.925 176.870 -0.046 0.000 1.043 57 L CA -0.005 54.775 54.840 -0.101 0.000 0.876 57 L CB 0.279 42.297 42.059 -0.069 0.000 1.263 57 L HN 0.720 nan 8.230 nan 0.000 0.486 58 R N -0.054 120.411 120.500 -0.058 0.000 2.663 58 R HA 0.535 4.928 4.340 0.088 0.000 0.267 58 R C -2.051 174.195 176.300 -0.091 0.000 1.038 58 R CA -0.540 55.544 56.100 -0.027 0.000 0.886 58 R CB 2.833 33.102 30.300 -0.050 0.000 1.249 58 R HN -0.020 nan 8.270 nan 0.000 0.463 59 I N 3.676 124.165 120.570 -0.134 0.000 2.509 59 I HA 0.476 4.699 4.170 0.088 0.000 0.293 59 I C -1.734 174.287 176.117 -0.160 0.000 1.020 59 I CA -1.128 60.015 61.300 -0.262 0.000 1.088 59 I CB 1.778 39.424 38.000 -0.590 0.000 1.267 59 I HN 0.560 nan 8.210 nan 0.000 0.430 60 L N 8.040 129.204 121.223 -0.099 0.000 2.410 60 L HA 0.514 4.906 4.340 0.088 0.000 0.270 60 L C -1.119 175.755 176.870 0.006 0.000 0.983 60 L CA -0.296 54.512 54.840 -0.053 0.000 0.822 60 L CB 1.672 43.704 42.059 -0.045 0.000 1.285 60 L HN 0.576 nan 8.230 nan 0.000 0.409 61 N N 2.873 121.570 118.700 -0.005 0.000 2.420 61 N HA 0.145 4.938 4.740 0.088 0.000 0.249 61 N C -0.145 175.365 175.510 -0.001 0.000 1.033 61 N CA -0.137 52.934 53.050 0.035 0.000 0.944 61 N CB 0.741 39.231 38.487 0.006 0.000 1.113 61 N HN 0.774 nan 8.380 nan 0.000 0.502 62 N N 3.014 121.716 118.700 0.004 0.000 2.235 62 N HA 0.163 4.956 4.740 0.088 0.000 0.209 62 N C 1.027 176.415 175.510 -0.203 0.000 1.122 62 N CA 0.262 53.282 53.050 -0.051 0.000 0.845 62 N CB 0.117 38.612 38.487 0.014 0.000 1.004 62 N HN 0.647 nan 8.380 nan 0.000 0.499 63 G N -0.345 108.354 108.800 -0.169 0.000 2.225 63 G HA2 -0.337 3.676 3.960 0.088 0.000 0.254 63 G HA3 -0.337 3.676 3.960 0.088 0.000 0.254 63 G C 0.609 175.346 174.900 -0.272 0.000 0.988 63 G CA 0.633 45.564 45.100 -0.281 0.000 0.625 63 G HN 0.624 nan 8.290 nan 0.000 0.527 64 H N -0.405 118.756 119.070 0.151 0.000 3.091 64 H HA 0.688 5.296 4.556 0.087 0.000 0.249 64 H C 1.151 176.595 175.328 0.192 0.000 0.985 64 H CA 0.845 57.048 56.048 0.259 0.000 1.177 64 H CB 0.899 30.782 29.762 0.201 0.000 1.456 64 H HN 0.995 nan 8.280 nan 0.000 0.467 65 A N 0.538 123.466 122.820 0.180 0.000 2.483 65 A HA 0.509 4.882 4.320 0.088 0.000 0.306 65 A C -1.829 175.853 177.584 0.164 0.000 1.137 65 A CA -0.813 51.272 52.037 0.080 0.000 0.626 65 A CB 0.349 19.296 19.000 -0.088 0.000 1.352 65 A HN 0.187 nan 8.150 nan 0.000 0.508 66 F N -0.037 120.001 119.950 0.147 0.000 2.508 66 F HA 0.760 5.341 4.527 0.091 0.000 0.325 66 F C -0.495 175.311 175.800 0.010 0.000 1.090 66 F CA -0.838 57.170 58.000 0.012 0.000 0.945 66 F CB 1.373 40.319 39.000 -0.089 0.000 1.156 66 F HN 0.482 nan 8.300 nan 0.000 0.463 67 N N 1.950 120.699 118.700 0.083 0.000 2.372 67 N HA 0.523 5.316 4.740 0.088 0.000 0.291 67 N C -1.582 173.839 175.510 -0.148 0.000 1.024 67 N CA -0.980 52.047 53.050 -0.039 0.000 0.873 67 N CB 2.577 41.040 38.487 -0.041 0.000 1.206 67 N HN 0.421 nan 8.380 nan 0.000 0.486 68 V N 2.404 122.072 119.914 -0.410 0.000 2.364 68 V HA 0.167 4.340 4.120 0.088 0.000 0.272 68 V C 0.063 175.918 176.094 -0.400 0.000 1.036 68 V CA -0.292 61.663 62.300 -0.574 0.000 0.880 68 V CB 0.756 31.922 31.823 -1.094 0.000 0.991 68 V HN 0.661 nan 8.190 nan 0.000 0.460 69 E N 3.938 123.955 120.200 -0.306 0.000 2.214 69 E HA 0.624 5.027 4.350 0.088 0.000 0.274 69 E C -1.353 175.068 176.600 -0.298 0.000 0.977 69 E CA -0.419 55.893 56.400 -0.148 0.000 0.827 69 E CB 1.922 31.562 29.700 -0.099 0.000 1.130 69 E HN 0.492 nan 8.360 nan 0.000 0.394 70 F N 0.476 120.418 119.950 -0.013 0.000 2.579 70 F HA 0.176 4.759 4.527 0.094 0.000 0.324 70 F C 0.202 176.026 175.800 0.040 0.000 1.058 70 F CA -1.081 56.932 58.000 0.022 0.000 0.944 70 F CB 1.273 40.281 39.000 0.014 0.000 1.245 70 F HN 0.302 nan 8.300 nan 0.000 0.477 71 D N 1.463 121.997 120.400 0.223 0.000 2.338 71 D HA 0.087 4.780 4.640 0.088 0.000 0.255 71 D C -0.162 176.257 176.300 0.198 0.000 1.237 71 D CA -0.123 53.975 54.000 0.165 0.000 0.883 71 D CB 0.372 41.243 40.800 0.119 0.000 1.087 71 D HN 0.511 nan 8.370 nan 0.000 0.485 72 D N 1.100 121.633 120.400 0.221 0.000 2.643 72 D HA -0.024 4.669 4.640 0.088 0.000 0.244 72 D C 0.560 177.039 176.300 0.298 0.000 1.257 72 D CA -0.276 53.888 54.000 0.274 0.000 0.831 72 D CB -0.376 40.700 40.800 0.459 0.000 1.043 72 D HN 0.173 nan 8.370 nan 0.000 0.488 73 S N -1.356 114.463 115.700 0.199 0.000 2.575 73 S HA 0.151 4.674 4.470 0.088 0.000 0.215 73 S C 0.592 175.270 174.600 0.131 0.000 0.966 73 S CA -0.250 58.055 58.200 0.175 0.000 0.911 73 S CB 0.133 63.406 63.200 0.122 0.000 0.780 73 S HN 0.253 nan 8.310 nan 0.000 0.514 74 Q N -0.091 119.773 119.800 0.107 0.000 2.565 74 Q HA 0.321 4.714 4.340 0.088 0.000 0.294 74 Q C -1.886 174.133 176.000 0.032 0.000 1.005 74 Q CA -0.902 54.939 55.803 0.063 0.000 0.771 74 Q CB 1.044 29.815 28.738 0.054 0.000 1.486 74 Q HN 0.025 nan 8.270 nan 0.000 0.422 75 D N 1.471 121.874 120.400 0.005 0.000 2.600 75 D HA 0.090 4.782 4.640 0.088 0.000 0.226 75 D C 0.217 176.521 176.300 0.008 0.000 1.119 75 D CA 0.517 54.505 54.000 -0.021 0.000 1.051 75 D CB 0.359 41.139 40.800 -0.034 0.000 1.106 75 D HN 0.276 nan 8.370 nan 0.000 0.491 76 K N 0.116 120.531 120.400 0.026 0.000 2.190 76 K HA 0.245 4.618 4.320 0.088 0.000 0.202 76 K C 0.541 177.179 176.600 0.063 0.000 1.045 76 K CA 0.320 56.638 56.287 0.050 0.000 0.976 76 K CB 0.655 33.199 32.500 0.074 0.000 0.849 76 K HN 0.140 nan 8.250 nan 0.000 0.468 77 A N 1.715 124.567 122.820 0.054 0.000 2.375 77 A HA 0.494 4.867 4.320 0.088 0.000 0.291 77 A C -0.720 176.957 177.584 0.155 0.000 1.160 77 A CA -0.680 51.427 52.037 0.117 0.000 0.747 77 A CB 0.873 19.820 19.000 -0.089 0.000 1.170 77 A HN 0.021 nan 8.150 nan 0.000 0.458 78 V N 0.581 120.608 119.914 0.189 0.000 2.962 78 V HA 0.895 5.067 4.120 0.088 0.000 0.313 78 V C -1.036 175.081 176.094 0.039 0.000 1.099 78 V CA -1.000 61.366 62.300 0.110 0.000 0.971 78 V CB 1.643 33.469 31.823 0.004 0.000 1.028 78 V HN 0.902 nan 8.190 nan 0.000 0.430 79 L N 3.903 125.098 121.223 -0.046 0.000 2.322 79 L HA 0.878 5.271 4.340 0.088 0.000 0.281 79 L C -0.210 176.559 176.870 -0.169 0.000 1.014 79 L CA 0.075 54.762 54.840 -0.255 0.000 0.815 79 L CB 1.364 43.033 42.059 -0.651 0.000 1.247 79 L HN 1.107 nan 8.230 nan 0.000 0.421 80 K N 2.973 123.266 120.400 -0.178 0.000 2.507 80 K HA 0.924 5.297 4.320 0.088 0.000 0.284 80 K C -0.040 176.474 176.600 -0.143 0.000 1.038 80 K CA -0.538 55.679 56.287 -0.116 0.000 0.903 80 K CB 0.820 33.286 32.500 -0.056 0.000 1.531 80 K HN 0.941 nan 8.250 nan 0.000 0.430 81 G N -0.398 108.344 108.800 -0.097 0.000 2.562 81 G HA2 0.116 4.129 3.960 0.088 0.000 0.250 81 G HA3 0.116 4.129 3.960 0.088 0.000 0.250 81 G C 0.649 175.480 174.900 -0.115 0.000 1.269 81 G CA 0.596 45.646 45.100 -0.083 0.000 0.919 81 G HN 1.841 nan 8.290 nan 0.000 0.574 82 G N -0.651 108.109 108.800 -0.068 0.000 2.611 82 G HA2 -0.075 3.937 3.960 0.088 0.000 0.301 82 G HA3 -0.075 3.937 3.960 0.088 0.000 0.301 82 G C -0.322 174.580 174.900 0.004 0.000 1.233 82 G CA 1.831 46.911 45.100 -0.034 0.000 0.993 82 G HN 1.567 nan 8.290 nan 0.000 0.553 83 P HA 0.237 nan 4.420 nan 0.000 0.249 83 P C 0.680 177.949 177.300 -0.051 0.000 1.229 83 P CA 0.372 63.467 63.100 -0.008 0.000 0.788 83 P CB 0.009 31.715 31.700 0.010 0.000 1.072 84 L N 0.591 121.750 121.223 -0.106 0.000 2.350 84 L HA 0.332 4.725 4.340 0.088 0.000 0.275 84 L C 0.299 177.179 176.870 0.016 0.000 1.099 84 L CA -0.429 54.359 54.840 -0.087 0.000 0.808 84 L CB 0.437 42.355 42.059 -0.235 0.000 1.149 84 L HN -0.253 nan 8.230 nan 0.000 0.442 85 D N 2.441 122.894 120.400 0.089 0.000 2.280 85 D HA 0.552 5.245 4.640 0.088 0.000 0.236 85 D C 0.517 176.876 176.300 0.099 0.000 1.082 85 D CA 0.478 54.519 54.000 0.069 0.000 0.834 85 D CB 1.861 42.688 40.800 0.045 0.000 1.100 85 D HN 0.772 nan 8.370 nan 0.000 0.486 86 G N 2.191 111.015 108.800 0.040 0.000 2.587 86 G HA2 -0.151 3.861 3.960 0.088 0.000 0.212 86 G HA3 -0.151 3.861 3.960 0.088 0.000 0.212 86 G C -0.613 174.305 174.900 0.029 0.000 1.327 86 G CA -0.700 44.392 45.100 -0.014 0.000 0.898 86 G HN 0.493 nan 8.290 nan 0.000 0.551 87 T N 0.664 115.169 114.554 -0.081 0.000 2.824 87 T HA 0.638 5.041 4.350 0.088 0.000 0.282 87 T C -1.324 173.275 174.700 -0.168 0.000 0.993 87 T CA -0.100 61.966 62.100 -0.058 0.000 0.967 87 T CB 1.353 70.158 68.868 -0.105 0.000 0.960 87 T HN 0.533 nan 8.240 nan 0.000 0.441 88 Y N 1.500 121.689 120.300 -0.185 0.000 2.341 88 Y HA 0.539 5.141 4.550 0.087 0.000 0.338 88 Y C 0.516 176.297 175.900 -0.198 0.000 0.965 88 Y CA -1.142 56.838 58.100 -0.199 0.000 1.108 88 Y CB 1.443 39.822 38.460 -0.135 0.000 1.180 88 Y HN 0.403 nan 8.280 nan 0.000 0.458 89 R N 2.787 123.091 120.500 -0.327 0.000 2.312 89 R HA 0.441 4.834 4.340 0.088 0.000 0.311 89 R C -1.015 175.186 176.300 -0.165 0.000 1.004 89 R CA -1.027 54.868 56.100 -0.342 0.000 0.902 89 R CB 0.735 30.558 30.300 -0.796 0.000 1.073 89 R HN 0.692 nan 8.270 nan 0.000 0.457 90 L N 5.617 126.805 121.223 -0.057 0.000 2.462 90 L HA 0.078 4.471 4.340 0.088 0.000 0.272 90 L C 0.488 177.297 176.870 -0.102 0.000 1.166 90 L CA 0.878 55.546 54.840 -0.287 0.000 0.880 90 L CB 0.621 42.363 42.059 -0.527 0.000 1.142 90 L HN 0.845 nan 8.230 nan 0.000 0.473 91 I N 2.603 123.178 120.570 0.007 0.000 3.445 91 I HA 0.162 4.385 4.170 0.088 0.000 0.288 91 I C -0.265 175.958 176.117 0.176 0.000 1.198 91 I CA 0.057 61.462 61.300 0.175 0.000 1.417 91 I CB 0.291 38.450 38.000 0.265 0.000 1.205 91 I HN 0.890 nan 8.210 nan 0.000 0.448 92 Q N 0.368 120.233 119.800 0.110 0.000 2.578 92 Q HA 0.383 4.776 4.340 0.088 0.000 0.284 92 Q C -1.224 174.876 176.000 0.166 0.000 0.960 92 Q CA -0.819 55.087 55.803 0.171 0.000 0.809 92 Q CB 1.296 30.068 28.738 0.057 0.000 1.462 92 Q HN 0.166 nan 8.270 nan 0.000 0.392 93 F N -1.099 118.947 119.950 0.159 0.000 2.593 93 F HA 0.937 5.498 4.527 0.057 0.000 0.320 93 F C -0.611 175.162 175.800 -0.045 0.000 1.060 93 F CA -0.621 57.364 58.000 -0.026 0.000 0.940 93 F CB 1.897 40.839 39.000 -0.097 0.000 1.268 93 F HN 0.878 nan 8.300 nan 0.000 0.475 94 H N -0.868 118.238 119.070 0.060 0.000 2.918 94 H HA 0.603 5.211 4.556 0.086 0.000 0.303 94 H C -2.300 172.803 175.328 -0.375 0.000 1.380 94 H CA -1.163 54.766 56.048 -0.198 0.000 1.134 94 H CB 1.591 31.258 29.762 -0.159 0.000 1.842 94 H HN 0.667 nan 8.280 nan 0.000 0.533 95 F N -0.162 119.727 119.950 -0.102 0.000 2.611 95 F HA 0.489 5.060 4.527 0.073 0.000 0.324 95 F C 0.198 176.020 175.800 0.037 0.000 1.061 95 F CA -0.689 57.345 58.000 0.056 0.000 0.954 95 F CB 1.902 41.026 39.000 0.206 0.000 1.301 95 F HN 0.409 nan 8.300 nan 0.000 0.482 96 H N -0.067 119.312 119.070 0.515 0.000 2.572 96 H HA 0.403 5.014 4.556 0.091 0.000 0.359 96 H C -1.472 174.182 175.328 0.543 0.000 1.134 96 H CA -0.915 55.332 56.048 0.332 0.000 1.187 96 H CB 2.236 32.151 29.762 0.255 0.000 1.597 96 H HN 0.819 nan 8.280 nan 0.000 0.524 97 W N 1.065 122.607 121.300 0.403 0.000 3.042 97 W HA 0.661 5.380 4.660 0.099 0.000 0.342 97 W C -0.855 175.879 176.519 0.359 0.000 1.240 97 W CA -1.354 56.195 57.345 0.340 0.000 1.166 97 W CB 0.525 30.206 29.460 0.368 0.000 1.469 97 W HN 0.704 nan 8.180 nan 0.000 0.579 98 G N -0.166 108.924 108.800 0.483 0.000 2.521 98 G HA2 0.416 4.429 3.960 0.088 0.000 0.323 98 G HA3 0.416 4.429 3.960 0.088 0.000 0.323 98 G C 0.283 175.414 174.900 0.385 0.000 1.211 98 G CA -0.412 44.929 45.100 0.401 0.000 0.979 98 G HN 0.957 nan 8.290 nan 0.000 0.490 99 S N -1.363 114.521 115.700 0.306 0.000 2.562 99 S HA 0.283 4.806 4.470 0.088 0.000 0.221 99 S C 0.567 175.276 174.600 0.181 0.000 0.975 99 S CA 0.060 58.402 58.200 0.236 0.000 0.918 99 S CB -0.356 62.961 63.200 0.195 0.000 0.772 99 S HN 0.321 nan 8.310 nan 0.000 0.531 100 L N 0.595 121.920 121.223 0.171 0.000 2.434 100 L HA 0.468 4.861 4.340 0.088 0.000 0.260 100 L C -0.248 176.678 176.870 0.093 0.000 0.983 100 L CA -0.895 54.013 54.840 0.112 0.000 0.820 100 L CB 1.731 43.848 42.059 0.097 0.000 1.361 100 L HN -0.196 nan 8.230 nan 0.000 0.410 101 D N 1.486 121.921 120.400 0.059 0.000 2.263 101 D HA -0.098 4.595 4.640 0.088 0.000 0.208 101 D C 1.759 178.068 176.300 0.015 0.000 0.971 101 D CA 1.389 55.413 54.000 0.040 0.000 0.867 101 D CB 0.109 40.921 40.800 0.020 0.000 0.929 101 D HN 0.829 nan 8.370 nan 0.000 0.492 102 G N -0.132 108.671 108.800 0.005 0.000 2.848 102 G HA2 -0.044 3.969 3.960 0.088 0.000 0.208 102 G HA3 -0.044 3.969 3.960 0.088 0.000 0.208 102 G C 0.457 175.312 174.900 -0.075 0.000 1.152 102 G CA 0.069 45.147 45.100 -0.036 0.000 0.789 102 G HN 0.372 nan 8.290 nan 0.000 0.531 103 Q N -3.476 116.284 119.800 -0.067 0.000 2.575 103 Q HA 0.569 4.962 4.340 0.088 0.000 0.290 103 Q C 0.043 175.908 176.000 -0.225 0.000 0.963 103 Q CA -0.469 55.202 55.803 -0.221 0.000 0.783 103 Q CB 1.354 30.014 28.738 -0.129 0.000 1.467 103 Q HN 0.413 nan 8.270 nan 0.000 0.402 104 G N 0.566 108.979 108.800 -0.646 0.000 3.211 104 G HA2 -0.162 3.851 3.960 0.088 0.000 0.202 104 G HA3 -0.162 3.851 3.960 0.088 0.000 0.202 104 G C 0.069 174.804 174.900 -0.275 0.000 1.035 104 G CA 0.095 44.958 45.100 -0.394 0.000 0.846 104 G HN 1.146 nan 8.290 nan 0.000 0.464 105 S N 0.498 116.098 115.700 -0.168 0.000 2.593 105 S HA 0.578 5.101 4.470 0.088 0.000 0.269 105 S C 0.850 175.442 174.600 -0.014 0.000 1.334 105 S CA 0.620 58.880 58.200 0.099 0.000 1.015 105 S CB 2.044 65.470 63.200 0.377 0.000 0.912 105 S HN 0.362 nan 8.310 nan 0.000 0.541 106 E N 0.745 121.035 120.200 0.150 0.000 2.065 106 E HA 0.027 4.429 4.350 0.088 0.000 0.191 106 E C -0.091 176.495 176.600 -0.022 0.000 0.960 106 E CA 0.486 56.931 56.400 0.074 0.000 0.824 106 E CB -0.219 29.478 29.700 -0.004 0.000 0.793 106 E HN 0.777 nan 8.360 nan 0.000 0.459 107 H N 0.741 119.914 119.070 0.173 0.000 2.690 107 H HA 0.104 4.713 4.556 0.087 0.000 0.365 107 H C 0.149 175.632 175.328 0.258 0.000 1.142 107 H CA 0.504 56.666 56.048 0.190 0.000 1.417 107 H CB 0.849 30.756 29.762 0.241 0.000 1.446 107 H HN 0.048 nan 8.280 nan 0.000 0.599 108 T N -1.018 113.650 114.554 0.190 0.000 2.924 108 T HA 0.630 5.033 4.350 0.088 0.000 0.291 108 T C -0.810 173.863 174.700 -0.045 0.000 1.045 108 T CA -1.019 61.096 62.100 0.025 0.000 1.015 108 T CB 1.281 70.115 68.868 -0.057 0.000 1.103 108 T HN 0.274 nan 8.240 nan 0.000 0.496 109 V N 2.334 122.164 119.914 -0.141 0.000 2.376 109 V HA 0.351 4.524 4.120 0.088 0.000 0.287 109 V C -0.559 175.448 176.094 -0.146 0.000 1.015 109 V CA -0.676 61.517 62.300 -0.179 0.000 0.834 109 V CB 0.774 32.520 31.823 -0.128 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.707 125.024 120.400 -0.139 0.000 2.708 110 D HA -0.182 4.511 4.640 0.088 0.000 0.236 110 D C 1.064 177.314 176.300 -0.084 0.000 1.146 110 D CA 0.999 54.947 54.000 -0.086 0.000 0.662 110 D CB -0.447 40.324 40.800 -0.047 0.000 1.059 110 D HN 0.833 nan 8.370 nan 0.000 0.428 111 K N -2.748 117.594 120.400 -0.097 0.000 3.547 111 K HA -0.258 4.115 4.320 0.088 0.000 0.309 111 K C 0.574 177.099 176.600 -0.125 0.000 1.324 111 K CA 1.280 57.512 56.287 -0.092 0.000 0.988 111 K CB -1.377 31.083 32.500 -0.066 0.000 1.261 111 K HN 0.575 nan 8.250 nan 0.000 0.444 112 K N 2.517 122.817 120.400 -0.167 0.000 2.379 112 K HA 0.101 4.474 4.320 0.088 0.000 0.284 112 K C -0.397 176.022 176.600 -0.301 0.000 1.044 112 K CA 0.207 56.340 56.287 -0.257 0.000 0.974 112 K CB 0.475 32.768 32.500 -0.344 0.000 0.962 112 K HN -0.007 nan 8.250 nan 0.000 0.474 113 K N 3.605 123.825 120.400 -0.300 0.000 2.183 113 K HA 0.174 4.547 4.320 0.088 0.000 0.274 113 K C -0.835 175.566 176.600 -0.331 0.000 1.009 113 K CA -0.547 55.575 56.287 -0.275 0.000 0.888 113 K CB 0.853 33.180 32.500 -0.288 0.000 1.078 113 K HN 0.392 nan 8.250 nan 0.000 0.459 114 Y N -0.005 120.190 120.300 -0.175 0.000 2.392 114 Y HA 0.174 4.778 4.550 0.089 0.000 0.323 114 Y C 1.450 177.337 175.900 -0.022 0.000 1.291 114 Y CA -0.220 57.834 58.100 -0.077 0.000 1.345 114 Y CB 1.035 39.496 38.460 0.002 0.000 1.320 114 Y HN 0.728 nan 8.280 nan 0.000 0.518 115 A N 0.828 123.775 122.820 0.213 0.000 2.067 115 A HA 0.358 4.731 4.320 0.088 0.000 0.219 115 A C 0.749 178.471 177.584 0.228 0.000 1.158 115 A CA 1.577 53.706 52.037 0.153 0.000 0.661 115 A CB -0.550 18.521 19.000 0.119 0.000 0.801 115 A HN 0.761 nan 8.150 nan 0.000 0.452 116 A N -1.748 121.256 122.820 0.306 0.000 2.566 116 A HA 0.648 5.021 4.320 0.088 0.000 0.290 116 A C -1.067 176.767 177.584 0.418 0.000 1.071 116 A CA -0.236 52.045 52.037 0.407 0.000 0.658 116 A CB 0.636 19.911 19.000 0.458 0.000 1.285 116 A HN 0.213 nan 8.150 nan 0.000 0.427 117 E N 0.121 120.580 120.200 0.431 0.000 2.278 117 E HA 0.501 4.904 4.350 0.088 0.000 0.272 117 E C -1.958 174.736 176.600 0.158 0.000 0.890 117 E CA -0.671 55.891 56.400 0.269 0.000 0.770 117 E CB 1.714 31.545 29.700 0.218 0.000 1.212 117 E HN 0.769 nan 8.360 nan 0.000 0.415 118 L N 4.766 126.020 121.223 0.052 0.000 2.292 118 L HA 0.388 4.780 4.340 0.088 0.000 0.284 118 L C -1.401 175.394 176.870 -0.125 0.000 1.065 118 L CA 0.009 54.697 54.840 -0.254 0.000 0.806 118 L CB 0.780 42.692 42.059 -0.245 0.000 1.175 118 L HN 0.616 nan 8.230 nan 0.000 0.431 119 H N 5.615 124.520 119.070 -0.275 0.000 2.638 119 H HA 0.444 5.053 4.556 0.088 0.000 0.317 119 H C -0.998 174.196 175.328 -0.223 0.000 1.006 119 H CA -0.864 55.075 56.048 -0.181 0.000 1.222 119 H CB 1.304 30.957 29.762 -0.181 0.000 1.419 119 H HN 0.501 nan 8.280 nan 0.000 0.489 120 L N 4.705 125.961 121.223 0.055 0.000 2.255 120 L HA 0.251 4.644 4.340 0.088 0.000 0.289 120 L C -0.423 176.429 176.870 -0.031 0.000 1.046 120 L CA -0.629 54.227 54.840 0.026 0.000 0.816 120 L CB 1.006 43.131 42.059 0.111 0.000 1.197 120 L HN 0.362 nan 8.230 nan 0.000 0.427 121 V N 2.947 122.794 119.914 -0.112 0.000 2.407 121 V HA 0.375 4.548 4.120 0.088 0.000 0.278 121 V C -0.499 175.513 176.094 -0.136 0.000 1.037 121 V CA -0.617 61.682 62.300 -0.002 0.000 0.900 121 V CB 0.953 32.871 31.823 0.159 0.000 0.983 121 V HN 0.637 nan 8.190 nan 0.000 0.459 122 H N 3.430 122.593 119.070 0.156 0.000 2.768 122 H HA 0.634 5.244 4.556 0.090 0.000 0.371 122 H C -0.792 174.760 175.328 0.373 0.000 1.151 122 H CA -0.674 55.487 56.048 0.188 0.000 1.165 122 H CB 1.587 31.408 29.762 0.099 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 1.257 122.785 121.300 0.380 0.000 2.761 123 W HA 0.446 5.157 4.660 0.085 0.000 0.340 123 W C -0.730 175.807 176.519 0.029 0.000 1.072 123 W CA -0.908 56.599 57.345 0.270 0.000 1.215 123 W CB 0.991 30.613 29.460 0.271 0.000 1.420 123 W HN 0.449 nan 8.180 nan 0.000 0.519 124 N N 2.948 121.627 118.700 -0.034 0.000 2.431 124 N HA 0.016 4.809 4.740 0.088 0.000 0.265 124 N C 0.547 175.930 175.510 -0.211 0.000 1.184 124 N CA 0.500 53.164 53.050 -0.642 0.000 0.943 124 N CB 0.941 39.087 38.487 -0.568 0.000 1.080 124 N HN 0.531 nan 8.380 nan 0.000 0.477 128 Y N 1.620 121.970 120.300 0.084 0.000 2.458 128 Y HA 0.349 4.951 4.550 0.087 0.000 0.256 128 Y C 1.811 177.764 175.900 0.088 0.000 1.159 128 Y CA 0.504 58.647 58.100 0.070 0.000 1.261 128 Y CB 1.091 39.572 38.460 0.035 0.000 1.119 128 Y HN 0.434 nan 8.280 nan 0.000 0.524 129 G N 0.618 109.605 108.800 0.312 0.000 2.458 129 G HA2 -0.339 3.673 3.960 0.088 0.000 0.237 129 G HA3 -0.339 3.673 3.960 0.088 0.000 0.237 129 G C -0.039 174.869 174.900 0.014 0.000 1.113 129 G CA 0.760 45.992 45.100 0.220 0.000 0.655 129 G HN 0.498 nan 8.290 nan 0.000 0.513 130 D N -2.053 118.162 120.400 -0.307 0.000 2.665 130 D HA 0.527 5.220 4.640 0.088 0.000 0.287 130 D C 0.518 176.288 176.300 -0.884 0.000 1.266 130 D CA -0.255 53.211 54.000 -0.891 0.000 0.830 130 D CB -0.158 40.397 40.800 -0.409 0.000 1.356 130 D HN 0.288 nan 8.370 nan 0.000 0.437 131 F N 0.876 120.122 119.950 -1.174 0.000 2.134 131 F HA 0.100 4.682 4.527 0.093 0.000 0.299 131 F C 2.139 177.751 175.800 -0.314 0.000 1.097 131 F CA 2.458 60.030 58.000 -0.714 0.000 1.264 131 F CB -0.359 38.304 39.000 -0.561 0.000 1.001 131 F HN 0.510 nan 8.300 nan 0.000 0.479 132 G N 0.353 109.047 108.800 -0.177 0.000 2.432 132 G HA2 -0.214 3.799 3.960 0.088 0.000 0.219 132 G HA3 -0.214 3.799 3.960 0.088 0.000 0.219 132 G C 1.733 176.501 174.900 -0.221 0.000 1.135 132 G CA 0.615 45.614 45.100 -0.167 0.000 0.767 132 G HN 0.183 nan 8.290 nan 0.000 0.550 133 K N 0.903 121.181 120.400 -0.203 0.000 2.062 133 K HA 0.164 4.537 4.320 0.088 0.000 0.205 133 K C 2.880 179.324 176.600 -0.260 0.000 1.051 133 K CA 1.015 57.196 56.287 -0.177 0.000 0.941 133 K CB -0.794 31.656 32.500 -0.084 0.000 0.719 133 K HN 0.236 nan 8.250 nan 0.000 0.440 134 A N 1.646 124.326 122.820 -0.232 0.000 1.908 134 A HA -0.148 4.225 4.320 0.088 0.000 0.218 134 A C 2.271 179.663 177.584 -0.319 0.000 1.181 134 A CA 2.115 54.034 52.037 -0.196 0.000 0.627 134 A CB -0.912 18.103 19.000 0.025 0.000 0.818 134 A HN 0.169 nan 8.150 nan 0.000 0.445 135 V N -2.539 117.115 119.914 -0.434 0.000 3.241 135 V HA -0.164 4.009 4.120 0.088 0.000 0.269 135 V C 1.497 177.442 176.094 -0.249 0.000 1.151 135 V CA 1.925 64.002 62.300 -0.371 0.000 1.158 135 V CB -1.069 30.478 31.823 -0.460 0.000 0.764 135 V HN 0.643 nan 8.190 nan 0.000 0.508 136 Q N 0.111 119.754 119.800 -0.262 0.000 2.320 136 Q HA 0.217 4.610 4.340 0.088 0.000 0.201 136 Q C -0.077 175.782 176.000 -0.236 0.000 0.910 136 Q CA 0.067 55.745 55.803 -0.209 0.000 0.946 136 Q CB 0.303 28.929 28.738 -0.187 0.000 1.062 136 Q HN 0.662 nan 8.270 nan 0.000 0.503 137 Q N 0.199 119.818 119.800 -0.303 0.000 2.342 137 Q HA 0.224 4.617 4.340 0.088 0.000 0.267 137 Q C -1.985 173.931 176.000 -0.140 0.000 1.038 137 Q CA -2.269 53.344 55.803 -0.317 0.000 0.832 137 Q CB 1.340 29.631 28.738 -0.746 0.000 1.323 137 Q HN -0.105 nan 8.270 nan 0.000 0.448 138 P HA -0.126 nan 4.420 nan 0.000 0.222 138 P C 0.118 177.446 177.300 0.046 0.000 1.147 138 P CA 1.278 64.380 63.100 0.003 0.000 0.790 138 P CB 0.358 32.072 31.700 0.022 0.000 0.780 139 D N -1.398 119.062 120.400 0.099 0.000 2.772 139 D HA 0.159 4.852 4.640 0.088 0.000 0.272 139 D C 1.447 177.931 176.300 0.307 0.000 1.314 139 D CA -0.580 53.536 54.000 0.194 0.000 0.835 139 D CB -0.779 40.151 40.800 0.217 0.000 1.080 139 D HN 0.005 nan 8.370 nan 0.000 0.482 140 G N 0.175 109.084 108.800 0.181 0.000 2.408 140 G HA2 0.144 4.157 3.960 0.088 0.000 0.215 140 G HA3 0.144 4.157 3.960 0.088 0.000 0.215 140 G C 0.639 175.721 174.900 0.304 0.000 1.156 140 G CA 0.240 45.458 45.100 0.197 0.000 0.793 140 G HN 0.292 nan 8.290 nan 0.000 0.535 141 L N -0.117 121.259 121.223 0.255 0.000 2.341 141 L HA 0.745 5.138 4.340 0.088 0.000 0.267 141 L C -0.642 176.295 176.870 0.111 0.000 1.009 141 L CA -1.150 53.850 54.840 0.267 0.000 0.819 141 L CB 2.431 44.544 42.059 0.090 0.000 1.323 141 L HN 0.055 nan 8.230 nan 0.000 0.425 142 A N 1.935 124.757 122.820 0.003 0.000 2.335 142 A HA 0.740 5.113 4.320 0.088 0.000 0.304 142 A C -1.031 176.410 177.584 -0.237 0.000 1.118 142 A CA -0.450 51.362 52.037 -0.375 0.000 0.757 142 A CB 1.512 20.027 19.000 -0.808 0.000 1.188 142 A HN 0.347 nan 8.150 nan 0.000 0.460 143 V N 3.409 123.020 119.914 -0.505 0.000 2.384 143 V HA 0.365 4.537 4.120 0.088 0.000 0.287 143 V C -0.512 175.386 176.094 -0.327 0.000 1.020 143 V CA -0.521 61.483 62.300 -0.494 0.000 0.850 143 V CB 1.323 32.479 31.823 -1.113 0.000 0.987 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.300 126.488 121.223 -0.057 0.000 2.261 144 L HA 0.774 5.167 4.340 0.088 0.000 0.289 144 L C 0.590 177.529 176.870 0.115 0.000 1.059 144 L CA 0.389 55.231 54.840 0.003 0.000 0.816 144 L CB 0.700 42.779 42.059 0.033 0.000 1.191 144 L HN 0.706 nan 8.230 nan 0.000 0.431 145 G N 6.426 115.326 108.800 0.167 0.000 2.343 145 G HA2 0.639 4.652 3.960 0.088 0.000 0.319 145 G HA3 0.639 4.652 3.960 0.088 0.000 0.319 145 G C -0.914 173.955 174.900 -0.052 0.000 1.126 145 G CA -0.434 44.800 45.100 0.223 0.000 0.889 145 G HN 0.592 nan 8.290 nan 0.000 0.457 146 I N 1.696 122.213 120.570 -0.088 0.000 2.499 146 I HA 0.296 4.519 4.170 0.088 0.000 0.288 146 I C -0.823 175.198 176.117 -0.161 0.000 1.048 146 I CA -0.672 60.542 61.300 -0.143 0.000 1.062 146 I CB 2.084 40.068 38.000 -0.027 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.882 125.800 119.950 -0.053 0.000 2.418 147 F HA 0.348 4.928 4.527 0.088 0.000 0.341 147 F C -0.012 175.721 175.800 -0.111 0.000 1.120 147 F CA -0.297 57.579 58.000 -0.207 0.000 1.232 147 F CB 0.553 39.049 39.000 -0.840 0.000 1.175 147 F HN 0.153 nan 8.300 nan 0.000 0.569 148 L N 3.660 125.018 121.223 0.225 0.000 2.313 148 L HA 0.424 4.817 4.340 0.088 0.000 0.283 148 L C -0.206 176.815 176.870 0.251 0.000 1.013 148 L CA -0.751 54.211 54.840 0.204 0.000 0.816 148 L CB 1.543 43.733 42.059 0.217 0.000 1.236 148 L HN 0.570 nan 8.230 nan 0.000 0.419 149 K N 2.011 122.541 120.400 0.216 0.000 2.221 149 K HA 0.778 5.151 4.320 0.088 0.000 0.243 149 K C -1.125 175.537 176.600 0.102 0.000 0.968 149 K CA -0.879 55.538 56.287 0.217 0.000 0.846 149 K CB 2.028 34.681 32.500 0.255 0.000 1.141 149 K HN 0.175 nan 8.250 nan 0.000 0.434 150 V N 1.737 121.690 119.914 0.066 0.000 2.432 150 V HA 0.463 4.636 4.120 0.088 0.000 0.271 150 V C 0.538 176.644 176.094 0.019 0.000 1.046 150 V CA 0.658 62.970 62.300 0.019 0.000 0.945 150 V CB 0.370 32.194 31.823 0.002 0.000 0.992 150 V HN 1.114 nan 8.190 nan 0.000 0.471 151 G N 3.719 112.524 108.800 0.008 0.000 3.074 151 G HA2 0.261 4.274 3.960 0.088 0.000 0.127 151 G HA3 0.261 4.274 3.960 0.088 0.000 0.127 151 G C -0.071 174.831 174.900 0.002 0.000 1.216 151 G CA 0.282 45.388 45.100 0.010 0.000 1.390 151 G HN 0.804 nan 8.290 nan 0.000 0.676 152 S N 0.565 116.270 115.700 0.008 0.000 2.593 152 S HA 0.650 5.173 4.470 0.088 0.000 0.269 152 S C 0.588 175.189 174.600 0.001 0.000 1.334 152 S CA 0.451 58.654 58.200 0.005 0.000 1.015 152 S CB 1.289 64.495 63.200 0.010 0.000 0.912 152 S HN 1.778 nan 8.310 nan 0.000 0.541 153 A N 1.161 123.979 122.820 -0.002 0.000 2.425 153 A HA 0.451 4.824 4.320 0.088 0.000 0.242 153 A C 0.291 177.884 177.584 0.014 0.000 1.077 153 A CA -0.400 51.634 52.037 -0.004 0.000 0.781 153 A CB -0.073 18.924 19.000 -0.004 0.000 1.020 153 A HN 0.783 nan 8.150 nan 0.000 0.494 154 K N 2.502 122.915 120.400 0.021 0.000 2.268 154 K HA 0.437 4.810 4.320 0.088 0.000 0.276 154 K C -2.234 174.407 176.600 0.067 0.000 1.080 154 K CA -2.166 54.151 56.287 0.050 0.000 0.910 154 K CB 0.999 33.541 32.500 0.071 0.000 1.163 154 K HN 0.287 nan 8.250 nan 0.000 0.465 155 P HA -0.083 nan 4.420 nan 0.000 0.218 155 P C 0.869 178.233 177.300 0.107 0.000 1.148 155 P CA 0.995 64.135 63.100 0.067 0.000 0.822 155 P CB 0.291 32.019 31.700 0.047 0.000 0.784 156 G N -0.644 108.227 108.800 0.117 0.000 2.598 156 G HA2 -0.164 3.849 3.960 0.088 0.000 0.215 156 G HA3 -0.164 3.849 3.960 0.088 0.000 0.215 156 G C 1.251 176.352 174.900 0.336 0.000 1.131 156 G CA 0.120 45.319 45.100 0.164 0.000 0.785 156 G HN 0.241 nan 8.290 nan 0.000 0.539 157 L N -0.266 121.126 121.223 0.282 0.000 2.477 157 L HA 0.300 4.693 4.340 0.088 0.000 0.220 157 L C 2.439 179.469 176.870 0.268 0.000 1.106 157 L CA 0.960 55.997 54.840 0.328 0.000 0.851 157 L CB 0.121 42.310 42.059 0.217 0.000 0.994 157 L HN 0.177 nan 8.230 nan 0.000 0.462 158 Q N 0.137 120.062 119.800 0.209 0.000 2.167 158 Q HA -0.194 4.199 4.340 0.088 0.000 0.202 158 Q C 2.072 178.175 176.000 0.172 0.000 0.970 158 Q CA 1.708 57.596 55.803 0.143 0.000 0.855 158 Q CB -0.050 28.746 28.738 0.098 0.000 0.911 158 Q HN 0.443 nan 8.270 nan 0.000 0.438 159 K N -1.031 119.535 120.400 0.276 0.000 2.147 159 K HA -0.095 4.278 4.320 0.088 0.000 0.205 159 K C 1.886 178.680 176.600 0.324 0.000 1.049 159 K CA 1.291 57.765 56.287 0.312 0.000 0.936 159 K CB 0.003 32.749 32.500 0.410 0.000 0.722 159 K HN 0.080 nan 8.250 nan 0.000 0.446 160 V N 0.631 120.692 119.914 0.245 0.000 2.307 160 V HA -0.204 3.968 4.120 0.088 0.000 0.245 160 V C 2.204 178.218 176.094 -0.132 0.000 1.045 160 V CA 1.374 63.653 62.300 -0.034 0.000 1.024 160 V CB -0.232 31.615 31.823 0.040 0.000 0.651 160 V HN 0.068 nan 8.190 nan 0.000 0.449 161 V N 0.317 120.227 119.914 -0.006 0.000 2.332 161 V HA -0.273 3.900 4.120 0.088 0.000 0.248 161 V C 2.200 178.248 176.094 -0.077 0.000 1.055 161 V CA 2.219 64.495 62.300 -0.040 0.000 1.038 161 V CB -0.668 31.157 31.823 0.002 0.000 0.651 161 V HN 0.571 nan 8.190 nan 0.000 0.450 162 D N -0.771 119.616 120.400 -0.021 0.000 2.269 162 D HA -0.079 4.614 4.640 0.088 0.000 0.208 162 D C 1.873 178.147 176.300 -0.045 0.000 0.963 162 D CA 0.863 54.852 54.000 -0.017 0.000 0.864 162 D CB 0.166 40.983 40.800 0.028 0.000 0.936 162 D HN 0.362 nan 8.370 nan 0.000 0.505 163 V N 0.531 120.396 119.914 -0.082 0.000 3.541 163 V HA 0.009 4.182 4.120 0.088 0.000 0.267 163 V C 2.025 177.983 176.094 -0.227 0.000 1.213 163 V CA 0.341 62.569 62.300 -0.120 0.000 1.149 163 V CB -0.132 31.632 31.823 -0.099 0.000 0.822 163 V HN 0.133 nan 8.190 nan 0.000 0.462 164 L N -0.437 120.611 121.223 -0.290 0.000 2.191 164 L HA -0.132 4.261 4.340 0.088 0.000 0.212 164 L C 2.182 178.923 176.870 -0.215 0.000 1.103 164 L CA 1.457 56.086 54.840 -0.353 0.000 0.769 164 L CB -0.665 41.147 42.059 -0.411 0.000 0.908 164 L HN 0.309 nan 8.230 nan 0.000 0.438 165 D N -0.227 120.085 120.400 -0.146 0.000 2.221 165 D HA -0.143 4.550 4.640 0.088 0.000 0.204 165 D C 2.263 178.510 176.300 -0.090 0.000 0.982 165 D CA 1.624 55.565 54.000 -0.098 0.000 0.857 165 D CB 0.073 40.832 40.800 -0.069 0.000 0.934 165 D HN 0.380 nan 8.370 nan 0.000 0.475 166 S N -0.058 115.580 115.700 -0.103 0.000 2.548 166 S HA 0.014 4.537 4.470 0.088 0.000 0.215 166 S C 1.323 175.865 174.600 -0.096 0.000 0.976 166 S CA -0.330 57.820 58.200 -0.084 0.000 0.908 166 S CB -0.367 62.791 63.200 -0.070 0.000 0.781 166 S HN 0.402 nan 8.310 nan 0.000 0.519 167 I N -2.216 118.277 120.570 -0.129 0.000 3.083 167 I HA 0.518 4.741 4.170 0.088 0.000 0.336 167 I C 0.941 176.997 176.117 -0.103 0.000 1.497 167 I CA -0.769 60.458 61.300 -0.121 0.000 0.936 167 I CB 0.513 38.416 38.000 -0.162 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.687 122.038 120.400 -0.081 0.000 2.097 168 K HA -0.050 4.323 4.320 0.088 0.000 0.206 168 K C 0.707 177.284 176.600 -0.039 0.000 1.049 168 K CA 1.906 58.156 56.287 -0.062 0.000 0.933 168 K CB 0.108 32.579 32.500 -0.048 0.000 0.717 168 K HN 0.715 nan 8.250 nan 0.000 0.442 169 T N -1.652 112.882 114.554 -0.034 0.000 2.932 169 T HA 0.246 4.649 4.350 0.088 0.000 0.289 169 T C -0.717 173.968 174.700 -0.025 0.000 1.039 169 T CA -1.120 60.967 62.100 -0.021 0.000 1.024 169 T CB 1.864 70.720 68.868 -0.019 0.000 1.090 169 T HN 0.075 nan 8.240 nan 0.000 0.496 170 K N 0.269 120.655 120.400 -0.022 0.000 2.511 170 K HA 0.285 4.658 4.320 0.088 0.000 0.280 170 K C 1.412 177.982 176.600 -0.049 0.000 1.008 170 K CA 1.404 57.665 56.287 -0.043 0.000 1.050 170 K CB -0.694 31.768 32.500 -0.063 0.000 0.889 170 K HN 1.151 nan 8.250 nan 0.000 0.484 171 G N 3.133 111.902 108.800 -0.052 0.000 2.195 171 G HA2 -0.252 3.760 3.960 0.088 0.000 0.246 171 G HA3 -0.252 3.760 3.960 0.088 0.000 0.246 171 G C -0.286 174.589 174.900 -0.042 0.000 0.984 171 G CA 0.084 45.156 45.100 -0.047 0.000 0.633 171 G HN 0.597 nan 8.290 nan 0.000 0.525 172 K N 1.227 121.601 120.400 -0.043 0.000 2.218 172 K HA 0.555 4.928 4.320 0.088 0.000 0.276 172 K C 0.371 176.938 176.600 -0.055 0.000 1.022 172 K CA 0.513 56.771 56.287 -0.047 0.000 0.946 172 K CB 1.377 33.846 32.500 -0.052 0.000 1.000 172 K HN 0.531 nan 8.250 nan 0.000 0.468 173 S N 0.104 115.771 115.700 -0.054 0.000 2.632 173 S HA 0.842 5.365 4.470 0.088 0.000 0.289 173 S C -1.217 173.348 174.600 -0.058 0.000 1.115 173 S CA -0.998 57.164 58.200 -0.062 0.000 0.889 173 S CB 2.170 65.339 63.200 -0.051 0.000 1.116 173 S HN 0.658 nan 8.310 nan 0.000 0.486 174 A N 0.984 123.767 122.820 -0.062 0.000 2.520 174 A HA 0.664 5.037 4.320 0.088 0.000 0.298 174 A C -1.272 176.316 177.584 0.006 0.000 1.051 174 A CA -0.836 51.181 52.037 -0.033 0.000 0.690 174 A CB 0.896 19.869 19.000 -0.046 0.000 1.281 174 A HN 0.802 nan 8.150 nan 0.000 0.402 175 D N 0.388 120.803 120.400 0.026 0.000 2.472 175 D HA 0.257 4.950 4.640 0.088 0.000 0.237 175 D C -1.038 175.351 176.300 0.147 0.000 1.141 175 D CA 1.465 55.494 54.000 0.048 0.000 0.875 175 D CB 0.481 41.294 40.800 0.021 0.000 1.192 175 D HN 0.354 nan 8.370 nan 0.000 0.450 176 F N 1.561 121.456 119.950 -0.092 0.000 2.946 176 F HA 0.065 4.744 4.527 0.253 0.000 0.375 176 F C -0.204 175.548 175.800 -0.080 0.000 1.320 176 F CA -0.537 57.405 58.000 -0.097 0.000 1.181 176 F CB 0.373 39.276 39.000 -0.161 0.000 2.051 176 F HN 0.098 nan 8.300 nan 0.000 0.622 177 T N -1.390 113.041 114.554 -0.206 0.000 2.918 177 T HA 0.364 4.767 4.350 0.088 0.000 0.283 177 T C 0.464 175.042 174.700 -0.203 0.000 1.001 177 T CA -0.159 61.841 62.100 -0.166 0.000 1.041 177 T CB 1.262 70.079 68.868 -0.085 0.000 1.028 177 T HN 0.476 nan 8.240 nan 0.000 0.511 178 N N -1.412 117.226 118.700 -0.104 0.000 2.741 178 N HA -0.184 4.609 4.740 0.088 0.000 0.250 178 N C -0.957 174.519 175.510 -0.057 0.000 1.115 178 N CA 0.486 53.498 53.050 -0.064 0.000 0.724 178 N CB -1.829 36.619 38.487 -0.065 0.000 1.090 178 N HN 0.650 nan 8.380 nan 0.000 0.558 179 F N 1.585 121.413 119.950 -0.203 0.000 2.410 179 F HA 0.326 4.775 4.527 -0.129 0.000 0.348 179 F C 0.283 176.163 175.800 0.133 0.000 1.106 179 F CA -0.891 57.055 58.000 -0.089 0.000 1.163 179 F CB 0.751 39.687 39.000 -0.106 0.000 1.129 179 F HN -0.039 nan 8.300 nan 0.000 0.516 180 D N 8.466 128.436 120.400 -0.716 0.000 2.412 180 D HA 0.265 4.958 4.640 0.088 0.000 0.224 180 D C -1.851 174.149 176.300 -0.500 0.000 1.093 180 D CA -2.281 51.485 54.000 -0.390 0.000 0.850 180 D CB 1.705 42.355 40.800 -0.250 0.000 1.046 180 D HN 0.299 nan 8.370 nan 0.000 0.507 181 P HA -0.001 nan 4.420 nan 0.000 0.237 181 P C 1.023 178.361 177.300 0.064 0.000 1.178 181 P CA 0.232 63.358 63.100 0.043 0.000 0.766 181 P CB 0.429 32.124 31.700 -0.007 0.000 0.876 182 R N -0.139 120.408 120.500 0.079 0.000 2.193 182 R HA -0.000 4.393 4.340 0.088 0.000 0.229 182 R C 2.344 178.659 176.300 0.024 0.000 1.110 182 R CA 1.233 57.391 56.100 0.097 0.000 0.988 182 R CB -0.905 29.434 30.300 0.065 0.000 0.871 182 R HN 0.227 nan 8.270 nan 0.000 0.458 183 G N 0.136 108.917 108.800 -0.032 0.000 2.848 183 G HA2 -0.069 3.944 3.960 0.088 0.000 0.208 183 G HA3 -0.069 3.944 3.960 0.088 0.000 0.208 183 G C 1.081 176.015 174.900 0.056 0.000 1.152 183 G CA 0.049 45.143 45.100 -0.009 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N 0.003 121.266 121.223 0.066 0.000 2.640 184 L HA 0.395 4.788 4.340 0.088 0.000 0.230 184 L C 0.426 177.328 176.870 0.055 0.000 1.123 184 L CA -0.181 54.710 54.840 0.085 0.000 0.900 184 L CB 0.182 42.268 42.059 0.046 0.000 1.146 184 L HN 0.054 nan 8.230 nan 0.000 0.484 185 L N 1.566 122.813 121.223 0.041 0.000 2.334 185 L HA 0.372 4.765 4.340 0.088 0.000 0.277 185 L C -1.815 175.064 176.870 0.013 0.000 1.075 185 L CA -1.807 53.045 54.840 0.021 0.000 0.804 185 L CB 0.672 42.734 42.059 0.006 0.000 1.174 185 L HN -0.138 nan 8.230 nan 0.000 0.438 186 P HA 0.064 nan 4.420 nan 0.000 0.279 186 P C 0.174 177.463 177.300 -0.018 0.000 1.282 186 P CA -0.422 62.677 63.100 -0.002 0.000 0.788 186 P CB 1.037 32.733 31.700 -0.006 0.000 1.139 187 E N -0.235 119.952 120.200 -0.022 0.000 2.047 187 E HA -0.080 4.322 4.350 0.088 0.000 0.191 187 E C 0.624 177.196 176.600 -0.046 0.000 0.987 187 E CA 0.692 57.073 56.400 -0.030 0.000 0.799 187 E CB -0.068 29.616 29.700 -0.028 0.000 0.752 187 E HN 0.377 nan 8.360 nan 0.000 0.449 188 S N -0.540 115.124 115.700 -0.061 0.000 2.554 188 S HA 0.257 4.780 4.470 0.088 0.000 0.278 188 S C 0.380 174.934 174.600 -0.077 0.000 1.242 188 S CA -0.638 57.512 58.200 -0.084 0.000 1.051 188 S CB 0.903 64.024 63.200 -0.131 0.000 0.986 188 S HN 0.287 nan 8.310 nan 0.000 0.502 189 L N 2.809 123.996 121.223 -0.061 0.000 2.872 189 L HA 0.316 4.709 4.340 0.088 0.000 0.245 189 L C -0.242 176.652 176.870 0.041 0.000 1.211 189 L CA -0.356 54.473 54.840 -0.019 0.000 1.013 189 L CB -0.068 41.981 42.059 -0.017 0.000 1.326 189 L HN 0.521 nan 8.230 nan 0.000 0.525 190 D N 1.441 121.781 120.400 -0.100 0.000 2.488 190 D HA 0.175 4.868 4.640 0.088 0.000 0.238 190 D C -0.413 175.790 176.300 -0.161 0.000 1.138 190 D CA 0.818 54.687 54.000 -0.218 0.000 0.873 190 D CB 0.584 41.006 40.800 -0.631 0.000 1.183 190 D HN 0.150 nan 8.370 nan 0.000 0.458 191 Y N -1.243 118.997 120.300 -0.100 0.000 2.625 191 Y HA 0.617 5.220 4.550 0.089 0.000 0.338 191 Y C -1.298 174.591 175.900 -0.018 0.000 1.123 191 Y CA -1.489 56.560 58.100 -0.085 0.000 1.046 191 Y CB 1.014 39.473 38.460 -0.001 0.000 1.299 191 Y HN 0.230 nan 8.280 nan 0.000 0.464 192 W N 0.808 122.369 121.300 0.434 0.000 2.578 192 W HA 0.632 5.344 4.660 0.087 0.000 0.346 192 W C -0.677 176.100 176.519 0.431 0.000 1.075 192 W CA -0.732 56.811 57.345 0.330 0.000 1.233 192 W CB 2.261 31.882 29.460 0.268 0.000 1.358 192 W HN 0.707 nan 8.180 nan 0.000 0.574 193 T N 2.249 117.163 114.554 0.601 0.000 2.933 193 T HA 0.633 5.036 4.350 0.088 0.000 0.305 193 T C -1.720 173.243 174.700 0.438 0.000 1.092 193 T CA -0.245 62.126 62.100 0.452 0.000 1.008 193 T CB 1.276 70.361 68.868 0.361 0.000 1.102 193 T HN 0.324 nan 8.240 nan 0.000 0.469 194 Y N 2.007 122.447 120.300 0.233 0.000 2.624 194 Y HA 0.775 5.377 4.550 0.088 0.000 0.334 194 Y C -3.260 172.773 175.900 0.221 0.000 1.155 194 Y CA -2.617 55.598 58.100 0.192 0.000 1.046 194 Y CB 0.624 39.182 38.460 0.164 0.000 1.316 194 Y HN 0.395 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.286 195 P C -0.440 176.942 177.300 0.138 0.000 1.269 195 P CA 0.423 63.557 63.100 0.056 0.000 0.787 195 P CB 1.889 33.658 31.700 0.115 0.000 0.920 196 G N 1.715 110.591 108.800 0.127 0.000 3.039 196 G HA2 0.644 4.657 3.960 0.088 0.000 0.202 196 G HA3 0.644 4.657 3.960 0.088 0.000 0.202 196 G C -1.000 174.076 174.900 0.294 0.000 1.151 196 G CA -0.344 44.947 45.100 0.319 0.000 0.836 196 G HN 0.664 nan 8.290 nan 0.000 0.598 197 S N -1.364 114.587 115.700 0.418 0.000 2.685 197 S HA 0.701 5.224 4.470 0.088 0.000 0.282 197 S C -0.492 174.337 174.600 0.381 0.000 1.159 197 S CA -0.763 57.608 58.200 0.286 0.000 0.833 197 S CB 1.037 64.351 63.200 0.189 0.000 1.151 197 S HN 0.669 nan 8.310 nan 0.000 0.485 198 L N 1.614 122.961 121.223 0.206 0.000 2.483 198 L HA 0.218 4.611 4.340 0.088 0.000 0.276 198 L C 1.790 178.787 176.870 0.210 0.000 1.213 198 L CA 0.152 55.118 54.840 0.210 0.000 0.843 198 L CB 0.276 42.374 42.059 0.065 0.000 1.107 198 L HN 1.084 nan 8.230 nan 0.000 0.487 199 T N -3.462 111.259 114.554 0.277 0.000 3.086 199 T HA 0.067 4.469 4.350 0.088 0.000 0.250 199 T C 0.575 175.375 174.700 0.166 0.000 1.074 199 T CA 0.173 62.410 62.100 0.228 0.000 0.988 199 T CB -0.226 68.784 68.868 0.237 0.000 0.988 199 T HN 0.750 nan 8.240 nan 0.000 0.530 200 T N -0.941 113.572 114.554 -0.068 0.000 2.924 200 T HA 0.640 5.043 4.350 0.088 0.000 0.291 200 T C -3.355 170.751 174.700 -0.991 0.000 1.045 200 T CA -2.507 59.210 62.100 -0.638 0.000 1.015 200 T CB 1.671 70.250 68.868 -0.481 0.000 1.103 200 T HN -0.226 nan 8.240 nan 0.000 0.496 201 P HA 0.107 nan 4.420 nan 0.000 0.264 201 P C -1.730 174.929 177.300 -1.070 0.000 1.179 201 P CA -0.896 61.094 63.100 -1.851 0.000 0.763 201 P CB 0.091 29.992 31.700 -2.999 0.000 0.806 202 P HA 0.091 nan 4.420 nan 0.000 0.253 202 P C 0.200 177.272 177.300 -0.380 0.000 1.260 202 P CA 0.203 62.919 63.100 -0.640 0.000 0.800 202 P CB -0.025 31.574 31.700 -0.169 0.000 1.162 203 L N -2.730 118.276 121.223 -0.360 0.000 4.040 203 L HA -0.208 4.185 4.340 0.088 0.000 0.410 203 L C 0.331 177.177 176.870 -0.040 0.000 1.187 203 L CA 0.057 54.803 54.840 -0.157 0.000 0.956 203 L CB -2.254 39.735 42.059 -0.117 0.000 2.022 203 L HN 0.083 nan 8.230 nan 0.000 0.897 204 L N 0.733 121.926 121.223 -0.050 0.000 2.485 204 L HA 0.017 4.410 4.340 0.088 0.000 0.275 204 L C 1.277 178.154 176.870 0.012 0.000 1.207 204 L CA 0.434 55.261 54.840 -0.022 0.000 0.855 204 L CB 0.208 42.233 42.059 -0.056 0.000 1.114 204 L HN 0.139 nan 8.230 nan 0.000 0.485 205 E N 2.438 122.649 120.200 0.019 0.000 2.110 205 E HA 0.071 4.474 4.350 0.088 0.000 0.300 205 E C 0.179 176.791 176.600 0.021 0.000 1.278 205 E CA -0.224 56.203 56.400 0.045 0.000 1.365 205 E CB 0.081 29.814 29.700 0.054 0.000 1.283 205 E HN 0.729 nan 8.360 nan 0.000 0.490 206 C N -1.335 117.969 119.300 0.006 0.000 3.386 206 C HA 0.408 4.921 4.460 0.088 0.000 0.279 206 C C 0.368 175.343 174.990 -0.025 0.000 1.508 206 C CA -0.630 58.373 59.018 -0.025 0.000 1.801 206 C CB -0.880 26.814 27.740 -0.077 0.000 2.798 206 C HN 0.126 nan 8.230 nan 0.000 0.605 207 V N 2.133 122.024 119.914 -0.039 0.000 2.448 207 V HA 0.458 4.631 4.120 0.088 0.000 0.295 207 V C 0.078 176.047 176.094 -0.208 0.000 1.025 207 V CA 0.309 62.497 62.300 -0.187 0.000 0.859 207 V CB 1.786 33.381 31.823 -0.379 0.000 0.988 207 V HN 0.431 nan 8.190 nan 0.000 0.431 208 T N 4.605 119.005 114.554 -0.258 0.000 2.728 208 T HA 0.287 4.690 4.350 0.088 0.000 0.296 208 T C -0.528 173.925 174.700 -0.412 0.000 0.940 208 T CA 0.018 61.963 62.100 -0.258 0.000 1.013 208 T CB 0.086 68.821 68.868 -0.222 0.000 0.912 208 T HN 0.561 nan 8.240 nan 0.000 0.484 209 W N 3.535 124.614 121.300 -0.369 0.000 2.315 209 W HA 0.576 5.288 4.660 0.086 0.000 0.316 209 W C -0.041 176.344 176.519 -0.223 0.000 1.211 209 W CA -0.758 56.378 57.345 -0.348 0.000 1.201 209 W CB 0.617 29.729 29.460 -0.580 0.000 1.184 209 W HN 0.455 nan 8.180 nan 0.000 0.544 210 I N 4.632 125.232 120.570 0.051 0.000 2.448 210 I HA 0.220 4.443 4.170 0.088 0.000 0.281 210 I C -0.858 175.329 176.117 0.117 0.000 1.027 210 I CA -0.856 60.447 61.300 0.004 0.000 1.111 210 I CB 0.969 38.790 38.000 -0.298 0.000 1.236 210 I HN -0.084 nan 8.210 nan 0.000 0.452 211 V N 6.950 127.018 119.914 0.255 0.000 2.384 211 V HA 0.386 4.559 4.120 0.088 0.000 0.287 211 V C 0.330 176.595 176.094 0.284 0.000 1.020 211 V CA -0.618 61.800 62.300 0.197 0.000 0.850 211 V CB 1.768 33.679 31.823 0.147 0.000 0.987 211 V HN 0.496 nan 8.190 nan 0.000 0.436 212 L N 4.446 125.735 121.223 0.111 0.000 2.426 212 L HA 0.272 4.665 4.340 0.088 0.000 0.271 212 L C 1.705 178.641 176.870 0.110 0.000 1.169 212 L CA -0.010 54.873 54.840 0.071 0.000 0.836 212 L CB 0.588 42.650 42.059 0.005 0.000 1.112 212 L HN 0.728 nan 8.230 nan 0.000 0.465 213 K N 2.534 122.844 120.400 -0.151 0.000 2.103 213 K HA -0.071 4.301 4.320 0.088 0.000 0.204 213 K C 0.632 177.238 176.600 0.011 0.000 1.052 213 K CA 0.877 57.020 56.287 -0.240 0.000 0.945 213 K CB 0.265 32.252 32.500 -0.854 0.000 0.722 213 K HN 0.633 nan 8.250 nan 0.000 0.443 214 E N 2.137 122.305 120.200 -0.054 0.000 2.194 214 E HA 0.178 4.581 4.350 0.088 0.000 0.284 214 E C -2.410 174.216 176.600 0.043 0.000 1.035 214 E CA -2.723 53.672 56.400 -0.009 0.000 0.836 214 E CB 1.114 30.780 29.700 -0.056 0.000 1.070 214 E HN 0.108 nan 8.360 nan 0.000 0.401 215 P HA 0.144 nan 4.420 nan 0.000 0.274 215 P C -0.432 176.900 177.300 0.054 0.000 1.246 215 P CA -0.219 62.906 63.100 0.042 0.000 0.795 215 P CB 0.492 32.187 31.700 -0.007 0.000 1.006 216 I N -2.081 118.529 120.570 0.067 0.000 2.664 216 I HA 0.611 4.834 4.170 0.088 0.000 0.308 216 I C -0.073 176.092 176.117 0.081 0.000 0.984 216 I CA -0.823 60.520 61.300 0.071 0.000 1.213 216 I CB 1.700 39.748 38.000 0.081 0.000 1.379 216 I HN 0.234 nan 8.210 nan 0.000 0.501 217 S N 4.520 120.258 115.700 0.064 0.000 2.489 217 S HA 0.774 5.297 4.470 0.088 0.000 0.291 217 S C -0.285 174.336 174.600 0.035 0.000 1.151 217 S CA -0.541 57.692 58.200 0.056 0.000 1.082 217 S CB 1.526 64.754 63.200 0.046 0.000 1.019 217 S HN 0.936 nan 8.310 nan 0.000 0.492 218 V N 0.125 120.045 119.914 0.010 0.000 3.074 218 V HA 0.909 5.082 4.120 0.088 0.000 0.314 218 V C 0.103 176.164 176.094 -0.055 0.000 1.117 218 V CA -0.758 61.519 62.300 -0.038 0.000 1.014 218 V CB 1.279 33.036 31.823 -0.109 0.000 1.057 218 V HN 1.161 nan 8.190 nan 0.000 0.438 219 S N 0.631 116.286 115.700 -0.075 0.000 2.652 219 S HA 0.323 4.846 4.470 0.088 0.000 0.270 219 S C 1.356 175.899 174.600 -0.096 0.000 1.243 219 S CA 0.364 58.524 58.200 -0.066 0.000 0.999 219 S CB 1.233 64.402 63.200 -0.052 0.000 0.973 219 S HN 1.432 nan 8.310 nan 0.000 0.544 220 S N 0.750 116.409 115.700 -0.067 0.000 2.374 220 S HA -0.188 4.335 4.470 0.088 0.000 0.227 220 S C 1.553 176.098 174.600 -0.093 0.000 1.037 220 S CA 1.960 60.118 58.200 -0.070 0.000 1.024 220 S CB -0.837 62.339 63.200 -0.040 0.000 0.861 220 S HN 0.802 nan 8.310 nan 0.000 0.456 221 E N 1.003 121.154 120.200 -0.082 0.000 2.106 221 E HA -0.094 4.309 4.350 0.088 0.000 0.192 221 E C 2.380 178.901 176.600 -0.131 0.000 0.984 221 E CA 1.209 57.559 56.400 -0.084 0.000 0.806 221 E CB -0.253 29.412 29.700 -0.058 0.000 0.750 221 E HN 0.639 nan 8.360 nan 0.000 0.458 222 Q N -0.062 119.636 119.800 -0.171 0.000 2.050 222 Q HA -0.127 4.266 4.340 0.088 0.000 0.202 222 Q C 2.342 178.046 176.000 -0.493 0.000 0.980 222 Q CA 1.494 57.134 55.803 -0.271 0.000 0.840 222 Q CB -0.263 28.319 28.738 -0.261 0.000 0.898 222 Q HN 0.220 nan 8.270 nan 0.000 0.424 223 V N 0.521 120.135 119.914 -0.499 0.000 2.548 223 V HA -0.170 4.003 4.120 0.088 0.000 0.249 223 V C 1.936 177.828 176.094 -0.336 0.000 1.055 223 V CA 0.880 62.800 62.300 -0.635 0.000 1.065 223 V CB -0.186 31.398 31.823 -0.399 0.000 0.681 223 V HN 0.288 nan 8.190 nan 0.000 0.462 224 L N 0.385 121.495 121.223 -0.188 0.000 2.079 224 L HA -0.133 4.260 4.340 0.088 0.000 0.210 224 L C 2.504 179.331 176.870 -0.071 0.000 1.081 224 L CA 1.871 56.660 54.840 -0.086 0.000 0.752 224 L CB -1.016 41.007 42.059 -0.059 0.000 0.896 224 L HN 0.316 nan 8.230 nan 0.000 0.433 225 K N -1.594 118.744 120.400 -0.104 0.000 2.155 225 K HA -0.097 4.276 4.320 0.088 0.000 0.203 225 K C 2.100 178.698 176.600 -0.003 0.000 1.052 225 K CA 0.782 57.037 56.287 -0.054 0.000 0.948 225 K CB -0.378 32.087 32.500 -0.059 0.000 0.728 225 K HN 0.175 nan 8.250 nan 0.000 0.448 226 F N 1.873 121.589 119.950 -0.390 0.000 2.126 226 F HA -0.119 4.453 4.527 0.075 0.000 0.299 226 F C 2.097 177.710 175.800 -0.311 0.000 1.096 226 F CA 1.122 58.730 58.000 -0.652 0.000 1.255 226 F CB -0.633 37.545 39.000 -1.371 0.000 0.997 226 F HN -0.004 nan 8.300 nan 0.000 0.479 227 R N 0.086 120.626 120.500 0.067 0.000 2.339 227 R HA -0.052 4.341 4.340 0.088 0.000 0.199 227 R C 1.574 177.951 176.300 0.129 0.000 1.018 227 R CA 0.430 56.666 56.100 0.226 0.000 1.036 227 R CB -0.213 30.200 30.300 0.189 0.000 0.899 227 R HN 0.287 nan 8.270 nan 0.000 0.473 228 K N 0.333 120.769 120.400 0.060 0.000 2.393 228 K HA 0.132 4.504 4.320 0.088 0.000 0.193 228 K C 0.428 177.036 176.600 0.013 0.000 1.026 228 K CA 0.016 56.319 56.287 0.026 0.000 1.064 228 K CB 0.297 32.795 32.500 -0.005 0.000 0.833 228 K HN 0.065 nan 8.250 nan 0.000 0.521 229 L N 1.469 122.711 121.223 0.032 0.000 2.479 229 L HA -0.004 4.389 4.340 0.088 0.000 0.270 229 L C 0.140 176.999 176.870 -0.019 0.000 1.236 229 L CA 0.246 55.096 54.840 0.017 0.000 0.823 229 L CB 0.255 42.371 42.059 0.094 0.000 1.098 229 L HN 0.161 nan 8.230 nan 0.000 0.500 230 N N -0.155 118.524 118.700 -0.035 0.000 2.319 230 N HA 0.265 5.058 4.740 0.088 0.000 0.305 230 N C -0.053 175.437 175.510 -0.034 0.000 1.103 230 N CA -0.723 52.301 53.050 -0.042 0.000 0.815 230 N CB 1.610 40.100 38.487 0.005 0.000 1.288 230 N HN 0.359 nan 8.380 nan 0.000 0.493 231 F N 0.456 120.422 119.950 0.026 0.000 2.293 231 F HA -0.029 4.553 4.527 0.091 0.000 0.297 231 F C 1.598 177.363 175.800 -0.059 0.000 1.089 231 F CA 0.265 58.254 58.000 -0.019 0.000 1.377 231 F CB -0.214 38.783 39.000 -0.004 0.000 1.051 231 F HN 0.487 nan 8.300 nan 0.000 0.511 232 N N 0.796 119.589 118.700 0.155 0.000 2.424 232 N HA 0.168 4.961 4.740 0.088 0.000 0.257 232 N C 0.479 175.997 175.510 0.013 0.000 1.250 232 N CA 0.204 53.288 53.050 0.056 0.000 0.946 232 N CB 0.687 39.204 38.487 0.050 0.000 1.175 232 N HN 0.090 nan 8.380 nan 0.000 0.477 233 G N -0.635 108.157 108.800 -0.014 0.000 2.572 233 G HA2 0.077 4.090 3.960 0.088 0.000 0.261 233 G HA3 0.077 4.090 3.960 0.088 0.000 0.261 233 G C -0.295 174.596 174.900 -0.016 0.000 1.197 233 G CA -0.528 44.557 45.100 -0.023 0.000 0.870 233 G HN 0.757 nan 8.290 nan 0.000 0.548 234 E N -0.408 119.780 120.200 -0.019 0.000 2.452 234 E HA 0.312 4.715 4.350 0.088 0.000 0.261 234 E C 1.367 177.958 176.600 -0.015 0.000 0.987 234 E CA 0.935 57.325 56.400 -0.016 0.000 0.926 234 E CB 0.045 29.734 29.700 -0.019 0.000 0.934 234 E HN 1.031 nan 8.360 nan 0.000 0.452 235 G N 3.496 112.289 108.800 -0.011 0.000 2.179 235 G HA2 -0.288 3.725 3.960 0.088 0.000 0.260 235 G HA3 -0.288 3.725 3.960 0.088 0.000 0.260 235 G C -0.003 174.891 174.900 -0.010 0.000 0.977 235 G CA 0.472 45.566 45.100 -0.010 0.000 0.641 235 G HN 0.591 nan 8.290 nan 0.000 0.533 236 E N 0.563 120.757 120.200 -0.009 0.000 2.232 236 E HA 0.502 4.905 4.350 0.088 0.000 0.265 236 E C -2.398 174.204 176.600 0.003 0.000 1.001 236 E CA -2.157 54.238 56.400 -0.008 0.000 0.870 236 E CB 1.035 30.727 29.700 -0.013 0.000 1.175 236 E HN 0.080 nan 8.360 nan 0.000 0.407 237 P HA -0.064 nan 4.420 nan 0.000 0.265 237 P C -0.870 176.449 177.300 0.032 0.000 1.193 237 P CA 0.311 63.422 63.100 0.017 0.000 0.765 237 P CB 0.353 32.063 31.700 0.018 0.000 0.823 238 E N 2.853 123.074 120.200 0.035 0.000 2.257 238 E HA 0.060 4.463 4.350 0.088 0.000 0.278 238 E C -0.704 175.939 176.600 0.071 0.000 1.049 238 E CA -0.228 56.199 56.400 0.045 0.000 0.876 238 E CB 0.318 30.038 29.700 0.034 0.000 1.035 238 E HN 0.374 nan 8.360 nan 0.000 0.419 239 E N 4.717 124.979 120.200 0.103 0.000 2.216 239 E HA 0.267 4.670 4.350 0.088 0.000 0.260 239 E C -0.671 176.013 176.600 0.140 0.000 0.880 239 E CA -0.548 55.950 56.400 0.163 0.000 0.765 239 E CB 1.517 31.371 29.700 0.256 0.000 1.174 239 E HN 0.457 nan 8.360 nan 0.000 0.417 240 L N 2.943 124.220 121.223 0.090 0.000 2.453 240 L HA 0.158 4.551 4.340 0.088 0.000 0.272 240 L C 0.528 177.253 176.870 -0.241 0.000 1.182 240 L CA 0.077 54.913 54.840 -0.007 0.000 0.858 240 L CB 0.330 42.418 42.059 0.048 0.000 1.120 240 L HN 0.573 nan 8.230 nan 0.000 0.474 241 M N 6.111 125.432 119.600 -0.466 0.000 2.557 241 M HA 0.341 4.874 4.480 0.088 0.000 0.328 241 M C -0.827 175.250 176.300 -0.371 0.000 1.423 241 M CA -0.345 54.296 55.300 -1.099 0.000 1.418 241 M CB -0.093 32.103 32.600 -0.672 0.000 1.381 241 M HN 0.458 nan 8.290 nan 0.000 0.467 242 V N 1.012 120.727 119.914 -0.332 0.000 3.114 242 V HA 0.576 4.749 4.120 0.088 0.000 0.308 242 V C -0.455 175.620 176.094 -0.030 0.000 1.168 242 V CA -0.903 61.359 62.300 -0.062 0.000 1.015 242 V CB 1.970 33.889 31.823 0.161 0.000 1.050 242 V HN 0.756 nan 8.190 nan 0.000 0.433 243 D N 2.128 122.534 120.400 0.010 0.000 2.723 243 D HA -0.150 4.543 4.640 0.088 0.000 0.236 243 D C 0.239 176.343 176.300 -0.326 0.000 1.138 243 D CA 1.347 55.375 54.000 0.046 0.000 0.676 243 D CB -0.932 39.905 40.800 0.063 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.358 118.795 118.700 -0.437 0.000 2.758 244 N HA 0.060 4.853 4.740 0.088 0.000 0.293 244 N C -0.104 175.084 175.510 -0.537 0.000 1.273 244 N CA -0.578 51.818 53.050 -1.090 0.000 1.022 244 N CB -0.442 37.597 38.487 -0.746 0.000 1.334 244 N HN 0.436 nan 8.380 nan 0.000 0.519 245 W N -0.466 120.685 121.300 -0.248 0.000 2.736 245 W HA 0.538 5.249 4.660 0.086 0.000 0.335 245 W C -0.454 176.209 176.519 0.240 0.000 1.059 245 W CA -1.088 56.304 57.345 0.079 0.000 1.226 245 W CB 0.740 30.238 29.460 0.063 0.000 1.416 245 W HN -0.143 nan 8.180 nan 0.000 0.505 246 R N 4.127 124.885 120.500 0.431 0.000 2.357 246 R HA 0.372 4.765 4.340 0.088 0.000 0.296 246 R C -2.052 174.418 176.300 0.284 0.000 1.052 246 R CA -1.371 54.860 56.100 0.219 0.000 0.988 246 R CB 1.240 31.678 30.300 0.229 0.000 1.025 246 R HN 0.192 nan 8.270 nan 0.000 0.469 247 P HA 0.089 nan 4.420 nan 0.000 0.274 247 P C -1.040 176.310 177.300 0.084 0.000 1.256 247 P CA -0.379 62.876 63.100 0.259 0.000 0.795 247 P CB 0.563 32.364 31.700 0.168 0.000 1.038 248 A N 1.657 124.508 122.820 0.051 0.000 2.540 248 A HA 0.138 4.511 4.320 0.088 0.000 0.239 248 A C 0.439 178.001 177.584 -0.037 0.000 1.061 248 A CA 0.208 52.225 52.037 -0.034 0.000 0.758 248 A CB -0.469 18.505 19.000 -0.044 0.000 0.991 248 A HN 0.430 nan 8.150 nan 0.000 0.502 249 Q N 0.918 120.684 119.800 -0.056 0.000 2.241 249 Q HA 0.494 4.887 4.340 0.088 0.000 0.262 249 Q C -2.514 173.459 176.000 -0.045 0.000 1.014 249 Q CA -2.055 53.725 55.803 -0.039 0.000 0.885 249 Q CB 0.377 29.105 28.738 -0.016 0.000 1.311 249 Q HN 0.494 nan 8.270 nan 0.000 0.461 250 P HA 0.004 nan 4.420 nan 0.000 0.268 250 P C 0.494 177.775 177.300 -0.031 0.000 1.205 250 P CA -0.195 62.885 63.100 -0.033 0.000 0.771 250 P CB 0.535 32.221 31.700 -0.023 0.000 0.858 251 L N 3.291 124.487 121.223 -0.046 0.000 2.156 251 L HA -0.074 4.319 4.340 0.088 0.000 0.208 251 L C 1.072 177.938 176.870 -0.007 0.000 1.095 251 L CA 1.523 56.334 54.840 -0.049 0.000 0.770 251 L CB -0.831 41.183 42.059 -0.074 0.000 0.914 251 L HN 0.439 nan 8.230 nan 0.000 0.439 252 K N -0.838 119.559 120.400 -0.004 0.000 1.939 252 K HA -0.362 4.010 4.320 0.088 0.000 0.165 252 K C 0.331 176.941 176.600 0.017 0.000 1.508 252 K CA 1.812 58.105 56.287 0.010 0.000 0.525 252 K CB -1.305 31.208 32.500 0.021 0.000 0.615 252 K HN 0.371 nan 8.250 nan 0.000 0.888 253 N N 2.220 120.938 118.700 0.030 0.000 3.331 253 N HA 0.100 4.893 4.740 0.088 0.000 0.303 253 N C -0.876 174.663 175.510 0.049 0.000 1.326 253 N CA -0.081 52.989 53.050 0.033 0.000 1.207 253 N CB 0.195 38.701 38.487 0.032 0.000 1.477 253 N HN 0.146 nan 8.380 nan 0.000 0.541 254 R N 0.594 121.124 120.500 0.049 0.000 2.725 254 R HA 0.316 4.709 4.340 0.088 0.000 0.277 254 R C -1.046 175.289 176.300 0.058 0.000 0.987 254 R CA -0.697 55.448 56.100 0.075 0.000 0.901 254 R CB 2.250 32.620 30.300 0.117 0.000 1.207 254 R HN 0.211 nan 8.270 nan 0.000 0.463 255 Q N 2.303 122.151 119.800 0.081 0.000 2.333 255 Q HA 0.449 4.842 4.340 0.088 0.000 0.267 255 Q C -1.028 175.040 176.000 0.112 0.000 1.012 255 Q CA -0.621 55.224 55.803 0.070 0.000 0.824 255 Q CB 1.597 30.371 28.738 0.061 0.000 1.290 255 Q HN 0.522 nan 8.270 nan 0.000 0.449 256 I N 3.724 124.346 120.570 0.087 0.000 2.395 256 I HA 0.274 4.496 4.170 0.088 0.000 0.289 256 I C -0.116 176.097 176.117 0.161 0.000 1.023 256 I CA -0.280 61.107 61.300 0.144 0.000 1.350 256 I CB 0.959 38.984 38.000 0.040 0.000 1.409 256 I HN 0.406 nan 8.210 nan 0.000 0.507 257 K N 4.994 125.521 120.400 0.212 0.000 2.164 257 K HA 0.771 5.144 4.320 0.088 0.000 0.258 257 K C -0.726 175.977 176.600 0.171 0.000 0.951 257 K CA -0.713 55.661 56.287 0.145 0.000 0.844 257 K CB 2.292 34.851 32.500 0.100 0.000 1.099 257 K HN 0.680 nan 8.250 nan 0.000 0.435 258 A N 0.738 123.570 122.820 0.019 0.000 2.324 258 A HA 0.289 4.662 4.320 0.088 0.000 0.330 258 A C 0.663 178.061 177.584 -0.312 0.000 1.165 258 A CA -0.607 51.295 52.037 -0.224 0.000 0.813 258 A CB 0.990 19.680 19.000 -0.517 0.000 1.197 258 A HN 0.774 nan 8.150 nan 0.000 0.484 259 S N 0.611 116.037 115.700 -0.456 0.000 2.593 259 S HA 0.340 4.863 4.470 0.088 0.000 0.217 259 S C 0.130 174.762 174.600 0.053 0.000 0.966 259 S CA 0.310 58.277 58.200 -0.388 0.000 0.914 259 S CB -0.792 61.810 63.200 -0.996 0.000 0.776 259 S HN 1.194 nan 8.310 nan 0.000 0.523 260 F N 0.267 120.204 119.950 -0.022 0.000 2.664 260 F HA 0.877 5.457 4.527 0.089 0.000 0.317 260 F C -0.806 174.871 175.800 -0.205 0.000 1.108 260 F CA -1.509 56.440 58.000 -0.084 0.000 0.957 260 F CB 1.041 39.916 39.000 -0.207 0.000 1.365 260 F HN 0.009 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.221 120.400 -0.298 0.000 2.780 261 K HA 0.000 4.373 4.320 0.088 0.000 0.191 261 K CA 0.000 56.067 56.287 -0.366 0.000 0.838 261 K CB 0.000 32.104 32.500 -0.660 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543