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 2hgu_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.944 176.300 -0.593 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 E N 1.550 121.088 120.200 -1.103 0.000 2.383 2 E HA 0.740 5.090 4.350 0.000 0.000 0.275 2 E C -2.259 173.204 176.600 -1.895 0.000 0.918 2 E CA -0.534 54.863 56.400 -1.671 0.000 0.764 2 E CB 2.761 31.892 29.700 -0.948 0.000 1.252 2 E HN 0.558 nan 8.360 nan 0.000 0.449 3 Y N -0.238 119.830 120.300 -0.386 0.000 2.482 3 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 3 Y C -0.176 175.649 175.900 -0.124 0.000 1.091 3 Y CA -1.007 56.967 58.100 -0.210 0.000 1.027 3 Y CB 1.863 40.248 38.460 -0.126 0.000 1.306 3 Y HN 0.710 nan 8.280 nan 0.000 0.446 4 R N 1.664 122.248 120.500 0.140 0.000 3.041 4 R HA 0.798 5.138 4.340 0.000 0.000 0.254 4 R C -2.062 174.386 176.300 0.247 0.000 1.244 4 R CA -0.985 55.317 56.100 0.337 0.000 1.023 4 R CB 1.878 32.426 30.300 0.414 0.000 1.332 4 R HN 0.827 nan 8.270 nan 0.000 0.463 5 L N 2.293 123.668 121.223 0.254 0.000 2.409 5 L HA 0.424 4.764 4.340 0.000 0.000 0.272 5 L C -0.241 176.732 176.870 0.172 0.000 0.980 5 L CA -1.192 53.766 54.840 0.197 0.000 0.826 5 L CB 1.775 43.960 42.059 0.210 0.000 1.268 5 L HN 0.547 nan 8.230 nan 0.000 0.407 6 K N 2.073 122.532 120.400 0.099 0.000 2.561 6 K HA 0.076 4.396 4.320 0.000 0.000 0.280 6 K C 0.147 176.767 176.600 0.032 0.000 0.975 6 K CA 0.122 56.394 56.287 -0.024 0.000 1.024 6 K CB 1.113 33.479 32.500 -0.223 0.000 0.883 6 K HN 0.789 nan 8.250 nan 0.000 0.496 7 A N 6.120 128.791 122.820 -0.249 0.000 3.094 7 A HA 0.190 4.510 4.320 0.000 0.000 0.288 7 A C 0.390 177.893 177.584 -0.135 0.000 1.519 7 A CA -0.517 51.203 52.037 -0.529 0.000 1.227 7 A CB -0.319 17.537 19.000 -1.907 0.000 1.175 7 A HN 0.631 nan 8.150 nan 0.000 0.568 8 Y N 0.332 120.522 120.300 -0.183 0.000 2.034 8 Y HA -0.204 4.346 4.550 0.000 0.000 0.269 8 Y C 0.729 176.517 175.900 -0.187 0.000 1.125 8 Y CA 0.607 58.606 58.100 -0.168 0.000 1.097 8 Y CB -1.447 36.936 38.460 -0.129 0.000 0.978 8 Y HN 0.562 nan 8.280 nan 0.000 0.480 9 Y N 3.296 123.689 120.300 0.155 0.000 2.674 9 Y HA 0.156 4.706 4.550 0.000 0.000 0.354 9 Y C 0.906 176.902 175.900 0.160 0.000 1.089 9 Y CA -0.342 57.819 58.100 0.101 0.000 1.444 9 Y CB -0.177 38.314 38.460 0.052 0.000 1.187 9 Y HN 0.146 nan 8.280 nan 0.000 0.523 10 R N 0.852 121.491 120.500 0.231 0.000 2.960 10 R HA 0.626 4.966 4.340 0.000 0.000 0.249 10 R C 0.115 176.588 176.300 0.288 0.000 1.192 10 R CA -0.753 55.528 56.100 0.302 0.000 1.035 10 R CB 1.346 31.700 30.300 0.089 0.000 1.234 10 R HN 0.636 nan 8.270 nan 0.000 0.493 11 E N -1.271 119.118 120.200 0.315 0.000 4.934 11 E HA -0.291 4.059 4.350 0.000 0.000 0.166 11 E C 0.714 177.368 176.600 0.089 0.000 1.091 11 E CA 1.504 58.008 56.400 0.172 0.000 2.341 11 E CB -1.538 28.240 29.700 0.129 0.000 1.744 11 E HN 0.905 nan 8.360 nan 0.000 0.492 12 G N -0.462 108.387 108.800 0.081 0.000 2.607 12 G HA2 0.145 4.105 3.960 0.000 0.000 0.162 12 G HA3 0.145 4.105 3.960 0.000 0.000 0.162 12 G C 0.739 175.646 174.900 0.011 0.000 1.583 12 G CA 0.383 45.501 45.100 0.030 0.000 0.779 12 G HN 0.052 nan 8.290 nan 0.000 0.747 13 E N 0.871 121.089 120.200 0.030 0.000 2.147 13 E HA -0.108 4.242 4.350 0.000 0.000 0.199 13 E C 2.304 178.907 176.600 0.005 0.000 1.005 13 E CA 1.593 58.000 56.400 0.012 0.000 0.810 13 E CB -0.008 29.705 29.700 0.022 0.000 0.736 13 E HN 0.353 nan 8.360 nan 0.000 0.460 14 K N -0.232 120.205 120.400 0.061 0.000 1.965 14 K HA -0.106 4.214 4.320 0.000 0.000 0.218 14 K C -0.738 175.829 176.600 -0.055 0.000 1.048 14 K CA 1.724 58.065 56.287 0.089 0.000 0.960 14 K CB -1.503 31.186 32.500 0.317 0.000 0.732 14 K HN 0.086 nan 8.250 nan 0.000 0.444 15 P HA -0.316 nan 4.420 nan 0.000 0.222 15 P C 1.187 178.359 177.300 -0.214 0.000 1.155 15 P CA 2.284 65.168 63.100 -0.359 0.000 0.890 15 P CB -0.211 31.294 31.700 -0.325 0.000 0.790 16 S N -0.260 115.365 115.700 -0.124 0.000 2.344 16 S HA -0.163 4.307 4.470 0.000 0.000 0.217 16 S C 2.183 176.733 174.600 -0.083 0.000 1.033 16 S CA 1.332 59.477 58.200 -0.092 0.000 1.017 16 S CB -1.699 61.465 63.200 -0.060 0.000 0.941 16 S HN 0.188 nan 8.310 nan 0.000 0.430 17 A N 2.026 124.806 122.820 -0.068 0.000 1.997 17 A HA -0.019 4.301 4.320 0.000 0.000 0.221 17 A C 2.257 179.803 177.584 -0.063 0.000 1.172 17 A CA 1.522 53.523 52.037 -0.060 0.000 0.645 17 A CB -1.021 17.943 19.000 -0.060 0.000 0.813 17 A HN 0.536 nan 8.150 nan 0.000 0.454 18 L N -1.599 119.571 121.223 -0.088 0.000 1.932 18 L HA -0.266 4.074 4.340 0.000 0.000 0.217 18 L C 2.810 179.622 176.870 -0.096 0.000 1.077 18 L CA 2.069 56.846 54.840 -0.105 0.000 0.765 18 L CB -0.561 41.362 42.059 -0.228 0.000 0.888 18 L HN 0.306 nan 8.230 nan 0.000 0.433 19 R N -0.423 120.006 120.500 -0.118 0.000 2.159 19 R HA -0.276 4.064 4.340 0.000 0.000 0.249 19 R C 2.230 178.496 176.300 -0.057 0.000 1.136 19 R CA 2.067 58.114 56.100 -0.089 0.000 0.951 19 R CB -0.630 29.619 30.300 -0.086 0.000 0.876 19 R HN 0.240 nan 8.270 nan 0.000 0.440 20 R N -0.289 120.179 120.500 -0.054 0.000 2.223 20 R HA -0.299 4.041 4.340 0.000 0.000 0.229 20 R C 2.103 178.386 176.300 -0.027 0.000 1.105 20 R CA 2.371 58.449 56.100 -0.038 0.000 0.880 20 R CB -0.715 29.562 30.300 -0.040 0.000 0.853 20 R HN 0.351 nan 8.270 nan 0.000 0.429 21 A N -1.023 121.781 122.820 -0.026 0.000 1.903 21 A HA -0.098 4.222 4.320 0.000 0.000 0.219 21 A C 1.503 179.085 177.584 -0.004 0.000 1.191 21 A CA 2.164 54.194 52.037 -0.012 0.000 0.638 21 A CB -0.751 18.244 19.000 -0.008 0.000 0.823 21 A HN 0.848 nan 8.150 nan 0.000 0.451 22 G N -2.066 106.727 108.800 -0.012 0.000 2.325 22 G HA2 0.085 4.045 3.960 0.000 0.000 0.214 22 G HA3 0.085 4.045 3.960 0.000 0.000 0.214 22 G C -0.311 174.586 174.900 -0.006 0.000 1.087 22 G CA 0.199 45.300 45.100 0.001 0.000 0.811 22 G HN 0.622 nan 8.290 nan 0.000 0.486 23 K N 0.439 120.812 120.400 -0.044 0.000 2.471 23 K HA 0.757 5.077 4.320 0.000 0.000 0.252 23 K C -0.744 175.768 176.600 -0.148 0.000 0.938 23 K CA -0.839 55.395 56.287 -0.087 0.000 0.796 23 K CB 1.434 33.910 32.500 -0.040 0.000 1.161 23 K HN 0.117 nan 8.250 nan 0.000 0.425 24 L N 5.824 126.930 121.223 -0.195 0.000 2.334 24 L HA 0.544 4.884 4.340 0.000 0.000 0.276 24 L C -2.069 174.642 176.870 -0.265 0.000 1.014 24 L CA -2.340 52.376 54.840 -0.207 0.000 0.815 24 L CB 2.019 44.003 42.059 -0.125 0.000 1.268 24 L HN 0.605 nan 8.230 nan 0.000 0.428 25 P HA 0.055 nan 4.420 nan 0.000 0.265 25 P C -0.609 176.637 177.300 -0.090 0.000 1.187 25 P CA 0.123 62.877 63.100 -0.577 0.000 0.766 25 P CB 0.712 31.853 31.700 -0.933 0.000 0.820 26 G N 0.736 109.722 108.800 0.310 0.000 2.696 26 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 26 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 26 G C -1.704 173.627 174.900 0.718 0.000 1.398 26 G CA -0.517 44.992 45.100 0.682 0.000 0.920 26 G HN 0.352 nan 8.290 nan 0.000 0.492 27 V N 2.480 122.776 119.914 0.637 0.000 2.495 27 V HA 0.577 4.697 4.120 0.000 0.000 0.298 27 V C -0.321 176.094 176.094 0.535 0.000 1.031 27 V CA -0.885 61.720 62.300 0.508 0.000 0.871 27 V CB 1.844 33.902 31.823 0.392 0.000 0.988 27 V HN 0.718 nan 8.190 nan 0.000 0.432 28 M N 5.231 125.052 119.600 0.369 0.000 2.101 28 M HA 0.498 4.978 4.480 0.000 0.000 0.340 28 M C -1.726 174.679 176.300 0.176 0.000 1.057 28 M CA -0.520 54.945 55.300 0.275 0.000 0.984 28 M CB 0.609 33.270 32.600 0.103 0.000 1.560 28 M HN 0.687 nan 8.290 nan 0.000 0.435 29 Y N 3.894 124.322 120.300 0.215 0.000 2.409 29 Y HA 0.511 5.061 4.550 0.000 0.000 0.343 29 Y C 0.048 175.749 175.900 -0.333 0.000 0.973 29 Y CA -0.299 57.900 58.100 0.164 0.000 1.064 29 Y CB 1.528 40.275 38.460 0.478 0.000 1.207 29 Y HN 0.702 nan 8.280 nan 0.000 0.452 30 N N 2.298 120.665 118.700 -0.556 0.000 2.610 30 N HA 0.347 5.087 4.740 0.000 0.000 0.264 30 N C -1.500 173.802 175.510 -0.347 0.000 1.348 30 N CA -0.873 51.637 53.050 -0.899 0.000 0.819 30 N CB 1.716 39.919 38.487 -0.474 0.000 1.521 30 N HN 0.694 nan 8.380 nan 0.000 0.497 31 R N 1.349 121.761 120.500 -0.146 0.000 2.489 31 R HA -0.108 4.232 4.340 0.000 0.000 0.287 31 R C -0.060 176.370 176.300 0.217 0.000 0.902 31 R CA 0.461 56.689 56.100 0.214 0.000 1.136 31 R CB -0.840 29.554 30.300 0.156 0.000 0.872 31 R HN 0.629 nan 8.270 nan 0.000 0.421 32 H N -0.040 119.129 119.070 0.165 0.000 2.599 32 H HA -0.204 4.352 4.556 0.000 0.000 0.322 32 H C -0.564 174.719 175.328 -0.076 0.000 1.009 32 H CA 1.070 57.179 56.048 0.102 0.000 1.148 32 H CB -1.214 28.598 29.762 0.083 0.000 1.412 32 H HN 0.387 nan 8.280 nan 0.000 0.387 33 L N 0.791 121.911 121.223 -0.173 0.000 2.349 33 L HA 0.421 4.761 4.340 0.000 0.000 0.278 33 L C 0.322 176.834 176.870 -0.597 0.000 0.996 33 L CA -0.631 54.049 54.840 -0.268 0.000 0.825 33 L CB 1.742 43.681 42.059 -0.200 0.000 1.243 33 L HN 0.291 nan 8.230 nan 0.000 0.412 34 N N 3.566 121.972 118.700 -0.490 0.000 2.396 34 N HA 0.516 5.256 4.740 0.000 0.000 0.275 34 N C -1.779 173.615 175.510 -0.193 0.000 1.218 34 N CA -0.729 52.002 53.050 -0.531 0.000 0.812 34 N CB 3.494 41.638 38.487 -0.572 0.000 1.592 34 N HN 0.656 nan 8.380 nan 0.000 0.480 35 R N 1.924 122.373 120.500 -0.084 0.000 2.533 35 R HA 0.268 4.608 4.340 0.000 0.000 0.288 35 R C -1.011 175.324 176.300 0.057 0.000 1.039 35 R CA -0.590 55.493 56.100 -0.028 0.000 0.909 35 R CB 1.206 31.473 30.300 -0.054 0.000 1.195 35 R HN 0.512 nan 8.270 nan 0.000 0.438 36 K N 3.596 124.014 120.400 0.030 0.000 2.228 36 K HA 0.209 4.529 4.320 0.000 0.000 0.284 36 K C -0.535 175.974 176.600 -0.151 0.000 1.088 36 K CA -0.211 56.111 56.287 0.058 0.000 0.941 36 K CB 0.862 33.378 32.500 0.026 0.000 1.158 36 K HN 0.232 nan 8.250 nan 0.000 0.438 37 V N 2.730 122.673 119.914 0.048 0.000 2.919 37 V HA 0.424 4.544 4.120 0.000 0.000 0.316 37 V C -0.510 175.791 176.094 0.345 0.000 1.077 37 V CA -1.150 61.157 62.300 0.012 0.000 0.977 37 V CB 1.231 33.117 31.823 0.106 0.000 1.039 37 V HN 0.523 nan 8.190 nan 0.000 0.441 38 Y N 0.114 120.489 120.300 0.125 0.000 2.376 38 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 38 Y C -0.031 175.843 175.900 -0.044 0.000 0.965 38 Y CA -1.395 56.734 58.100 0.048 0.000 1.078 38 Y CB 2.329 40.815 38.460 0.042 0.000 1.193 38 Y HN 0.327 nan 8.280 nan 0.000 0.452 39 V N 3.601 123.412 119.914 -0.171 0.000 2.403 39 V HA -0.080 4.040 4.120 0.000 0.000 0.265 39 V C 0.143 175.711 176.094 -0.877 0.000 1.034 39 V CA 0.205 61.789 62.300 -1.193 0.000 1.036 39 V CB 0.099 31.329 31.823 -0.988 0.000 1.032 39 V HN 0.669 nan 8.190 nan 0.000 0.478 40 D N 4.996 125.144 120.400 -0.420 0.000 2.325 40 D HA 0.188 4.828 4.640 0.000 0.000 0.251 40 D C 0.924 177.378 176.300 0.257 0.000 1.196 40 D CA -0.111 53.936 54.000 0.079 0.000 0.866 40 D CB 1.262 42.226 40.800 0.274 0.000 1.101 40 D HN 0.355 nan 8.370 nan 0.000 0.476 41 L N 3.752 125.049 121.223 0.123 0.000 1.910 41 L HA -0.246 4.094 4.340 0.000 0.000 0.221 41 L C 2.500 179.556 176.870 0.309 0.000 1.084 41 L CA 1.005 55.992 54.840 0.246 0.000 0.779 41 L CB -1.091 41.044 42.059 0.127 0.000 0.888 41 L HN 0.348 nan 8.230 nan 0.000 0.432 42 V N 0.262 120.297 119.914 0.202 0.000 2.352 42 V HA -0.425 3.695 4.120 0.000 0.000 0.242 42 V C 2.443 178.663 176.094 0.210 0.000 1.032 42 V CA 2.718 65.123 62.300 0.175 0.000 1.108 42 V CB -1.630 30.271 31.823 0.131 0.000 0.838 42 V HN 0.690 nan 8.190 nan 0.000 0.488 43 E N 0.509 120.840 120.200 0.218 0.000 2.047 43 E HA -0.145 4.205 4.350 0.000 0.000 0.191 43 E C 1.794 178.521 176.600 0.211 0.000 0.987 43 E CA 1.525 58.038 56.400 0.187 0.000 0.799 43 E CB -1.050 28.748 29.700 0.164 0.000 0.752 43 E HN 0.483 nan 8.360 nan 0.000 0.449 44 F N 2.431 122.464 119.950 0.138 0.000 2.101 44 F HA -0.317 4.210 4.527 0.000 0.000 0.298 44 F C 1.628 177.553 175.800 0.209 0.000 1.076 44 F CA 2.263 60.315 58.000 0.086 0.000 1.248 44 F CB -0.408 38.819 39.000 0.378 0.000 0.999 44 F HN 0.045 nan 8.300 nan 0.000 0.488 45 D N 0.127 120.890 120.400 0.606 0.000 2.083 45 D HA -0.167 4.473 4.640 0.000 0.000 0.199 45 D C 2.015 178.511 176.300 0.326 0.000 0.980 45 D CA 1.443 55.785 54.000 0.569 0.000 0.851 45 D CB -0.972 40.043 40.800 0.359 0.000 0.997 45 D HN 0.210 nan 8.370 nan 0.000 0.449 46 K N 0.704 121.223 120.400 0.199 0.000 2.108 46 K HA -0.231 4.089 4.320 0.000 0.000 0.219 46 K C 2.283 178.921 176.600 0.062 0.000 1.054 46 K CA 1.987 58.344 56.287 0.116 0.000 0.945 46 K CB -0.871 31.679 32.500 0.084 0.000 0.728 46 K HN 0.053 nan 8.250 nan 0.000 0.462 47 V N 0.894 120.799 119.914 -0.014 0.000 2.214 47 V HA -0.272 3.848 4.120 0.000 0.000 0.244 47 V C 2.075 178.064 176.094 -0.176 0.000 1.045 47 V CA 2.174 64.373 62.300 -0.169 0.000 0.993 47 V CB -0.889 30.686 31.823 -0.413 0.000 0.633 47 V HN 0.196 nan 8.190 nan 0.000 0.449 48 F N 0.219 120.126 119.950 -0.073 0.000 2.082 48 F HA -0.338 4.189 4.527 0.000 0.000 0.298 48 F C 2.705 178.273 175.800 -0.388 0.000 1.091 48 F CA 2.287 60.131 58.000 -0.260 0.000 1.230 48 F CB -0.573 38.662 39.000 0.391 0.000 0.983 48 F HN -0.017 nan 8.300 nan 0.000 0.485 49 R N 0.247 120.863 120.500 0.193 0.000 2.162 49 R HA -0.291 4.049 4.340 0.000 0.000 0.245 49 R C 2.011 178.328 176.300 0.028 0.000 1.129 49 R CA 1.960 58.145 56.100 0.143 0.000 0.940 49 R CB -1.023 29.354 30.300 0.129 0.000 0.875 49 R HN 0.160 nan 8.270 nan 0.000 0.437 50 Q N -0.971 118.805 119.800 -0.040 0.000 2.366 50 Q HA -0.277 4.063 4.340 0.000 0.000 0.214 50 Q C 1.322 177.259 176.000 -0.106 0.000 0.994 50 Q CA 1.903 57.666 55.803 -0.066 0.000 0.909 50 Q CB -0.332 28.350 28.738 -0.092 0.000 0.918 50 Q HN 0.494 nan 8.270 nan 0.000 0.436 51 A N -2.039 120.683 122.820 -0.163 0.000 2.621 51 A HA -0.420 3.900 4.320 0.000 0.000 0.235 51 A C 1.845 179.181 177.584 -0.412 0.000 0.477 51 A CA 2.410 54.398 52.037 -0.081 0.000 1.115 51 A CB -2.343 16.714 19.000 0.094 0.000 1.400 51 A HN 0.579 nan 8.150 nan 0.000 0.691 52 S N -0.229 115.226 115.700 -0.409 0.000 2.407 52 S HA -0.076 4.394 4.470 0.000 0.000 0.235 52 S C 1.008 175.409 174.600 -0.331 0.000 1.036 52 S CA 1.416 59.342 58.200 -0.457 0.000 1.013 52 S CB -0.510 62.579 63.200 -0.185 0.000 0.820 52 S HN 0.717 nan 8.310 nan 0.000 0.476 53 I N 1.813 122.219 120.570 -0.273 0.000 2.213 53 I HA 0.223 4.393 4.170 0.000 0.000 0.295 53 I C 0.674 176.552 176.117 -0.398 0.000 1.172 53 I CA 0.312 61.453 61.300 -0.265 0.000 1.443 53 I CB -0.636 37.183 38.000 -0.302 0.000 1.491 53 I HN 0.373 nan 8.210 nan 0.000 0.652 54 H N -0.083 119.064 119.070 0.128 0.000 1.802 54 H HA -0.060 4.496 4.556 0.000 0.000 0.116 54 H C 0.937 176.544 175.328 0.465 0.000 0.933 54 H CA -0.050 56.181 56.048 0.306 0.000 0.417 54 H CB 0.089 30.062 29.762 0.352 0.000 0.318 54 H HN 0.493 nan 8.280 nan 0.000 0.213 55 H N -0.136 119.028 119.070 0.157 0.000 2.729 55 H HA 0.432 4.988 4.556 0.000 0.000 0.263 55 H C 0.155 175.509 175.328 0.043 0.000 0.961 55 H CA 0.483 56.591 56.048 0.100 0.000 1.217 55 H CB 1.016 30.762 29.762 -0.027 0.000 1.447 55 H HN -0.023 nan 8.280 nan 0.000 0.496 56 V N 2.745 122.718 119.914 0.097 0.000 2.488 56 V HA 0.183 4.303 4.120 0.000 0.000 0.293 56 V C 0.584 176.698 176.094 0.034 0.000 1.027 56 V CA -1.034 61.289 62.300 0.039 0.000 0.862 56 V CB 1.958 33.761 31.823 -0.033 0.000 1.008 56 V HN 0.139 nan 8.190 nan 0.000 0.428 57 I N 3.958 124.568 120.570 0.066 0.000 3.510 57 I HA -0.123 4.047 4.170 0.000 0.000 0.297 57 I C 0.280 176.396 176.117 -0.002 0.000 1.230 57 I CA 1.082 62.416 61.300 0.058 0.000 1.358 57 I CB 0.174 38.211 38.000 0.062 0.000 1.301 57 I HN 0.540 nan 8.210 nan 0.000 0.583 58 V N 1.563 121.459 119.914 -0.030 0.000 3.226 58 V HA 0.408 4.528 4.120 0.000 0.000 0.304 58 V C -0.651 175.378 176.094 -0.109 0.000 1.336 58 V CA -1.028 61.219 62.300 -0.089 0.000 1.066 58 V CB 1.724 33.450 31.823 -0.161 0.000 1.087 58 V HN 0.590 nan 8.190 nan 0.000 0.451 59 L N 1.537 122.683 121.223 -0.128 0.000 2.265 59 L HA 0.627 4.967 4.340 0.000 0.000 0.288 59 L C -0.278 176.471 176.870 -0.201 0.000 1.058 59 L CA -0.048 54.721 54.840 -0.118 0.000 0.809 59 L CB 0.998 43.022 42.059 -0.059 0.000 1.179 59 L HN 0.868 nan 8.230 nan 0.000 0.429 60 E N 6.095 126.182 120.200 -0.190 0.000 2.197 60 E HA 0.427 4.777 4.350 0.000 0.000 0.281 60 E C -1.076 175.454 176.600 -0.117 0.000 0.995 60 E CA -0.305 55.950 56.400 -0.241 0.000 0.808 60 E CB 1.364 30.914 29.700 -0.250 0.000 1.093 60 E HN 0.491 nan 8.360 nan 0.000 0.394 61 L N 4.763 125.948 121.223 -0.064 0.000 2.301 61 L HA 0.471 4.811 4.340 0.000 0.000 0.278 61 L C -2.400 174.495 176.870 0.041 0.000 1.022 61 L CA -1.825 53.044 54.840 0.048 0.000 0.854 61 L CB 1.190 43.370 42.059 0.201 0.000 1.226 61 L HN 0.361 nan 8.230 nan 0.000 0.429 62 P HA 0.274 nan 4.420 nan 0.000 0.308 62 P C -0.240 177.061 177.300 0.001 0.000 1.497 62 P CA -0.444 62.662 63.100 0.009 0.000 1.101 62 P CB 2.131 33.818 31.700 -0.023 0.000 1.095 63 D N 3.892 124.299 120.400 0.011 0.000 4.541 63 D HA -0.267 4.373 4.640 0.000 0.000 0.226 63 D C 0.278 176.578 176.300 0.000 0.000 0.548 63 D CA 2.574 56.572 54.000 -0.002 0.000 1.208 63 D CB -1.585 39.198 40.800 -0.029 0.000 0.737 63 D HN 0.578 nan 8.370 nan 0.000 0.401 64 G N -0.248 108.546 108.800 -0.010 0.000 4.765 64 G HA2 0.226 4.186 3.960 0.000 0.000 0.276 64 G HA3 0.226 4.186 3.960 0.000 0.000 0.276 64 G C -0.261 174.631 174.900 -0.014 0.000 0.986 64 G CA -0.123 44.972 45.100 -0.008 0.000 0.755 64 G HN 0.264 nan 8.290 nan 0.000 0.391 65 Q N 1.347 121.135 119.800 -0.021 0.000 3.150 65 Q HA 0.208 4.548 4.340 0.000 0.000 0.297 65 Q C 0.591 176.572 176.000 -0.031 0.000 1.382 65 Q CA -0.295 55.491 55.803 -0.030 0.000 1.059 65 Q CB 0.715 29.428 28.738 -0.042 0.000 1.559 65 Q HN 0.284 nan 8.270 nan 0.000 0.548 66 S N 2.511 118.199 115.700 -0.021 0.000 2.858 66 S HA 0.122 4.592 4.470 0.000 0.000 0.328 66 S C -0.017 174.564 174.600 -0.033 0.000 1.149 66 S CA -0.034 58.153 58.200 -0.021 0.000 1.421 66 S CB -0.713 62.482 63.200 -0.008 0.000 1.461 66 S HN 0.410 nan 8.310 nan 0.000 0.587 67 L N 5.236 126.430 121.223 -0.049 0.000 2.271 67 L HA 0.703 5.043 4.340 0.000 0.000 0.265 67 L C -2.272 174.567 176.870 -0.050 0.000 1.013 67 L CA -2.822 51.989 54.840 -0.048 0.000 0.820 67 L CB 2.162 44.189 42.059 -0.054 0.000 1.352 67 L HN 0.300 nan 8.230 nan 0.000 0.443 68 P HA 0.205 nan 4.420 nan 0.000 0.297 68 P C -1.059 176.249 177.300 0.012 0.000 1.331 68 P CA -0.220 62.871 63.100 -0.015 0.000 0.803 68 P CB 1.716 33.416 31.700 -0.001 0.000 0.929 69 T N 3.609 118.179 114.554 0.025 0.000 2.894 69 T HA 0.627 4.977 4.350 0.000 0.000 0.309 69 T C -0.987 173.824 174.700 0.184 0.000 1.208 69 T CA -0.426 61.744 62.100 0.117 0.000 1.016 69 T CB 0.584 69.521 68.868 0.115 0.000 1.192 69 T HN 0.173 nan 8.240 nan 0.000 0.491 70 L N 1.758 123.150 121.223 0.283 0.000 2.183 70 L HA 0.941 5.281 4.340 0.000 0.000 0.253 70 L C -0.691 176.376 176.870 0.328 0.000 1.048 70 L CA -1.268 53.742 54.840 0.283 0.000 0.890 70 L CB 0.029 42.208 42.059 0.199 0.000 1.476 70 L HN 0.350 nan 8.230 nan 0.000 0.455 71 V N 0.463 120.501 119.914 0.208 0.000 2.513 71 V HA 0.581 4.701 4.120 0.000 0.000 0.299 71 V C 0.895 176.963 176.094 -0.043 0.000 1.035 71 V CA -0.395 61.908 62.300 0.004 0.000 0.889 71 V CB 1.411 33.209 31.823 -0.042 0.000 0.988 71 V HN 0.926 nan 8.190 nan 0.000 0.440 72 R N 2.776 123.197 120.500 -0.130 0.000 2.257 72 R HA 0.396 4.736 4.340 0.000 0.000 0.195 72 R C 0.307 176.475 176.300 -0.220 0.000 0.921 72 R CA -0.192 55.799 56.100 -0.182 0.000 1.069 72 R CB 0.759 30.912 30.300 -0.246 0.000 1.115 72 R HN 0.654 nan 8.270 nan 0.000 0.571 73 Q N 0.427 120.083 119.800 -0.239 0.000 2.495 73 Q HA 0.625 4.965 4.340 0.000 0.000 0.287 73 Q C -1.726 174.115 176.000 -0.265 0.000 1.078 73 Q CA -1.154 54.501 55.803 -0.246 0.000 0.793 73 Q CB 3.688 32.276 28.738 -0.251 0.000 1.459 73 Q HN -0.023 nan 8.270 nan 0.000 0.422 74 V N 2.133 121.905 119.914 -0.237 0.000 2.822 74 V HA 0.096 4.216 4.120 0.000 0.000 0.275 74 V C -1.307 174.689 176.094 -0.163 0.000 1.267 74 V CA -0.913 61.256 62.300 -0.218 0.000 0.933 74 V CB 1.770 33.429 31.823 -0.273 0.000 1.082 74 V HN 0.723 nan 8.190 nan 0.000 0.465 75 N N 4.624 123.261 118.700 -0.106 0.000 2.400 75 N HA 0.302 5.042 4.740 0.000 0.000 0.267 75 N C -0.476 174.985 175.510 -0.081 0.000 1.208 75 N CA 0.171 53.178 53.050 -0.072 0.000 0.951 75 N CB 1.243 39.724 38.487 -0.010 0.000 1.227 75 N HN 0.540 nan 8.380 nan 0.000 0.488 76 L N 1.510 122.671 121.223 -0.102 0.000 2.312 76 L HA 0.130 4.470 4.340 0.000 0.000 0.281 76 L C 0.698 177.523 176.870 -0.075 0.000 1.070 76 L CA -0.743 54.034 54.840 -0.105 0.000 0.805 76 L CB 0.918 42.901 42.059 -0.127 0.000 1.174 76 L HN 0.358 nan 8.230 nan 0.000 0.434 77 D N 3.902 124.263 120.400 -0.067 0.000 2.422 77 D HA -0.078 4.562 4.640 0.000 0.000 0.283 77 D C 1.200 177.475 176.300 -0.043 0.000 1.428 77 D CA 0.270 54.240 54.000 -0.051 0.000 1.117 77 D CB 0.521 41.294 40.800 -0.045 0.000 1.120 77 D HN 0.417 nan 8.370 nan 0.000 0.543 78 K N 3.897 124.273 120.400 -0.041 0.000 1.974 78 K HA -0.339 3.981 4.320 0.000 0.000 0.233 78 K C 1.388 177.970 176.600 -0.029 0.000 1.017 78 K CA 0.896 57.162 56.287 -0.035 0.000 1.030 78 K CB -0.623 31.858 32.500 -0.032 0.000 0.728 78 K HN 0.295 nan 8.250 nan 0.000 0.455 79 R N 2.073 122.558 120.500 -0.026 0.000 2.407 79 R HA -0.120 4.220 4.340 0.000 0.000 0.241 79 R C 1.006 177.295 176.300 -0.018 0.000 1.180 79 R CA 1.566 57.653 56.100 -0.021 0.000 1.048 79 R CB -0.460 29.828 30.300 -0.020 0.000 0.847 79 R HN 0.512 nan 8.270 nan 0.000 0.488 80 R N -2.909 117.578 120.500 -0.021 0.000 3.308 80 R HA 0.325 4.665 4.340 0.000 0.000 0.091 80 R C 0.190 176.478 176.300 -0.020 0.000 0.485 80 R CA -0.320 55.770 56.100 -0.016 0.000 0.313 80 R CB 0.482 30.775 30.300 -0.012 0.000 0.358 80 R HN -0.087 nan 8.270 nan 0.000 0.321 81 R N 0.163 120.652 120.500 -0.020 0.000 3.176 81 R HA 0.583 4.923 4.340 0.000 0.000 0.247 81 R C -1.108 175.174 176.300 -0.031 0.000 1.382 81 R CA -0.907 55.178 56.100 -0.024 0.000 1.040 81 R CB 1.004 31.298 30.300 -0.010 0.000 1.426 81 R HN 0.401 nan 8.270 nan 0.000 0.485 82 R N 0.895 121.374 120.500 -0.034 0.000 1.238 82 R HA -0.108 4.232 4.340 0.000 0.000 0.414 82 R C -2.836 173.421 176.300 -0.071 0.000 1.344 82 R CA -0.068 56.007 56.100 -0.042 0.000 1.242 82 R CB -0.481 29.807 30.300 -0.020 0.000 3.546 82 R HN 0.393 nan 8.270 nan 0.000 0.491 83 P HA 0.179 nan 4.420 nan 0.000 0.302 83 P C -0.428 176.828 177.300 -0.075 0.000 1.307 83 P CA 0.001 63.038 63.100 -0.106 0.000 0.754 83 P CB 0.435 32.038 31.700 -0.161 0.000 1.298 84 E N -2.731 117.435 120.200 -0.057 0.000 2.485 84 E HA 0.129 4.479 4.350 0.000 0.000 0.213 84 E C 0.042 176.638 176.600 -0.007 0.000 0.923 84 E CA 0.118 56.489 56.400 -0.048 0.000 1.054 84 E CB 0.495 30.172 29.700 -0.039 0.000 1.077 84 E HN 0.515 nan 8.360 nan 0.000 0.509 85 H N -0.237 118.774 119.070 -0.098 0.000 3.155 85 H HA 0.240 4.796 4.556 0.000 0.000 0.328 85 H C -1.647 173.635 175.328 -0.076 0.000 1.059 85 H CA -0.858 55.148 56.048 -0.070 0.000 1.378 85 H CB 1.297 31.027 29.762 -0.052 0.000 1.998 85 H HN -0.154 nan 8.280 nan 0.000 0.480 86 V N 3.533 123.635 119.914 0.313 0.000 2.483 86 V HA 0.348 4.468 4.120 0.000 0.000 0.295 86 V C -0.549 175.475 176.094 -0.117 0.000 1.035 86 V CA -0.678 61.646 62.300 0.041 0.000 0.896 86 V CB 1.593 33.606 31.823 0.318 0.000 0.986 86 V HN 0.682 nan 8.190 nan 0.000 0.447 87 D N 3.627 123.771 120.400 -0.427 0.000 2.593 87 D HA 0.681 5.321 4.640 0.000 0.000 0.251 87 D C -0.854 175.215 176.300 -0.386 0.000 1.140 87 D CA -0.026 53.797 54.000 -0.296 0.000 0.855 87 D CB 1.652 42.307 40.800 -0.241 0.000 1.267 87 D HN 0.296 nan 8.370 nan 0.000 0.532 88 F N 0.808 120.901 119.950 0.239 0.000 2.556 88 F HA 0.619 5.146 4.527 0.000 0.000 0.327 88 F C -0.318 175.723 175.800 0.403 0.000 1.059 88 F CA -1.193 56.966 58.000 0.265 0.000 0.953 88 F CB 1.577 40.710 39.000 0.220 0.000 1.227 88 F HN 0.152 nan 8.300 nan 0.000 0.478 89 F N 1.201 121.331 119.950 0.300 0.000 2.556 89 F HA 0.650 5.177 4.527 0.000 0.000 0.314 89 F C -0.746 175.148 175.800 0.156 0.000 1.106 89 F CA -1.228 56.898 58.000 0.211 0.000 0.911 89 F CB 1.782 40.874 39.000 0.154 0.000 1.190 89 F HN 0.313 nan 8.300 nan 0.000 0.448 90 V N 4.455 124.349 119.914 -0.034 0.000 2.427 90 V HA 0.556 4.676 4.120 0.000 0.000 0.286 90 V C -0.649 175.389 176.094 -0.094 0.000 1.034 90 V CA -0.732 61.541 62.300 -0.046 0.000 0.893 90 V CB 1.182 32.952 31.823 -0.089 0.000 0.982 90 V HN 0.514 nan 8.190 nan 0.000 0.452 91 L N 3.748 124.969 121.223 -0.003 0.000 2.335 91 L HA 0.784 5.124 4.340 0.000 0.000 0.268 91 L C 0.738 177.607 176.870 -0.002 0.000 1.016 91 L CA 0.018 54.868 54.840 0.016 0.000 0.805 91 L CB 1.965 44.069 42.059 0.076 0.000 1.311 91 L HN 1.110 nan 8.230 nan 0.000 0.456 92 S N -0.964 114.743 115.700 0.013 0.000 3.516 92 S HA 0.426 4.896 4.470 0.000 0.000 0.288 92 S C -1.069 173.545 174.600 0.022 0.000 1.051 92 S CA -0.659 57.546 58.200 0.008 0.000 1.109 92 S CB 1.017 64.217 63.200 -0.000 0.000 1.338 92 S HN 0.452 nan 8.310 nan 0.000 0.743 93 D N 1.025 121.437 120.400 0.020 0.000 2.467 93 D HA 0.598 5.238 4.640 0.000 0.000 0.220 93 D C 0.035 176.353 176.300 0.031 0.000 1.103 93 D CA 0.015 54.030 54.000 0.024 0.000 0.886 93 D CB 0.787 41.597 40.800 0.017 0.000 1.025 93 D HN 0.726 nan 8.370 nan 0.000 0.514 94 E N 1.131 121.355 120.200 0.040 0.000 1.379 94 E HA -0.044 4.306 4.350 0.000 0.000 0.192 94 E C -2.278 174.357 176.600 0.058 0.000 0.755 94 E CA -0.302 56.125 56.400 0.045 0.000 1.015 94 E CB -0.366 29.361 29.700 0.045 0.000 4.096 94 E HN 0.179 nan 8.360 nan 0.000 0.558 95 P HA -0.099 nan 4.420 nan 0.000 0.238 95 P C 0.535 177.875 177.300 0.066 0.000 1.090 95 P CA 0.547 63.697 63.100 0.083 0.000 0.944 95 P CB 0.654 32.403 31.700 0.083 0.000 0.881 96 V N 3.202 123.155 119.914 0.064 0.000 2.326 96 V HA -0.081 4.039 4.120 0.000 0.000 0.238 96 V C 1.353 177.473 176.094 0.042 0.000 1.038 96 V CA 0.834 63.162 62.300 0.047 0.000 1.032 96 V CB -0.844 31.003 31.823 0.041 0.000 0.675 96 V HN 0.443 nan 8.190 nan 0.000 0.467 97 E N 1.597 121.818 120.200 0.035 0.000 2.126 97 E HA -0.142 4.208 4.350 0.000 0.000 0.261 97 E C -0.367 176.261 176.600 0.046 0.000 1.180 97 E CA -0.026 56.385 56.400 0.019 0.000 1.055 97 E CB -0.282 29.401 29.700 -0.027 0.000 1.088 97 E HN 0.111 nan 8.360 nan 0.000 0.444 98 M N 4.538 124.175 119.600 0.062 0.000 2.066 98 M HA 0.112 4.592 4.480 0.000 0.000 0.340 98 M C -1.394 174.977 176.300 0.119 0.000 1.053 98 M CA -1.050 54.296 55.300 0.078 0.000 0.983 98 M CB 0.496 33.124 32.600 0.047 0.000 1.520 98 M HN 0.260 nan 8.290 nan 0.000 0.428 99 Y N 5.335 125.619 120.300 -0.025 0.000 2.907 99 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 99 Y C -0.268 175.613 175.900 -0.031 0.000 1.211 99 Y CA -1.028 57.041 58.100 -0.052 0.000 1.387 99 Y CB 0.154 38.567 38.460 -0.078 0.000 1.396 99 Y HN 0.380 nan 8.280 nan 0.000 0.519 100 V N 3.829 123.638 119.914 -0.175 0.000 2.555 100 V HA 0.319 4.439 4.120 0.000 0.000 0.286 100 V C -2.378 173.550 176.094 -0.276 0.000 1.044 100 V CA -2.479 59.726 62.300 -0.158 0.000 1.026 100 V CB 0.506 32.262 31.823 -0.111 0.000 0.981 100 V HN 0.483 nan 8.190 nan 0.000 0.480 101 P HA 0.188 nan 4.420 nan 0.000 0.267 101 P C -0.759 176.386 177.300 -0.259 0.000 1.209 101 P CA 0.161 63.131 63.100 -0.217 0.000 0.763 101 P CB 0.349 31.860 31.700 -0.315 0.000 0.816 102 L N 4.989 126.053 121.223 -0.265 0.000 2.319 102 L HA 0.422 4.762 4.340 0.000 0.000 0.281 102 L C 0.475 177.193 176.870 -0.254 0.000 1.005 102 L CA -0.293 54.414 54.840 -0.221 0.000 0.828 102 L CB 1.375 43.283 42.059 -0.252 0.000 1.227 102 L HN 0.366 nan 8.230 nan 0.000 0.415 103 R N 4.370 124.811 120.500 -0.099 0.000 2.787 103 R HA 0.760 5.100 4.340 0.000 0.000 0.271 103 R C -0.622 175.730 176.300 0.087 0.000 0.993 103 R CA -0.423 55.652 56.100 -0.043 0.000 0.993 103 R CB 2.743 33.147 30.300 0.174 0.000 1.155 103 R HN 0.622 nan 8.270 nan 0.000 0.486 104 F N -2.604 117.377 119.950 0.051 0.000 2.877 104 F HA 0.706 5.233 4.527 0.000 0.000 0.319 104 F C -1.466 174.351 175.800 0.028 0.000 1.174 104 F CA -1.344 56.676 58.000 0.033 0.000 0.903 104 F CB 1.565 40.577 39.000 0.020 0.000 1.357 104 F HN 0.091 nan 8.300 nan 0.000 0.472 105 V N 0.577 120.557 119.914 0.110 0.000 2.697 105 V HA 0.399 4.519 4.120 0.000 0.000 0.300 105 V C 0.351 176.339 176.094 -0.177 0.000 1.115 105 V CA -0.199 62.065 62.300 -0.060 0.000 0.912 105 V CB 1.540 33.374 31.823 0.019 0.000 1.024 105 V HN 1.123 nan 8.190 nan 0.000 0.431 106 G N 1.749 110.383 108.800 -0.278 0.000 3.295 106 G HA2 0.196 4.156 3.960 0.000 0.000 0.231 106 G HA3 0.196 4.156 3.960 0.000 0.000 0.231 106 G C 0.586 175.414 174.900 -0.121 0.000 1.277 106 G CA 0.480 45.443 45.100 -0.229 0.000 1.013 106 G HN 0.972 nan 8.290 nan 0.000 0.509 107 T N 1.120 115.623 114.554 -0.086 0.000 2.528 107 T HA -0.139 4.212 4.350 0.000 0.000 0.498 107 T C -2.151 172.520 174.700 -0.047 0.000 0.801 107 T CA 0.152 62.224 62.100 -0.047 0.000 2.620 107 T CB -1.008 67.841 68.868 -0.032 0.000 1.643 107 T HN 0.322 nan 8.240 nan 0.000 0.454 108 P HA -0.017 nan 4.420 nan 0.000 0.127 108 P C 0.319 177.599 177.300 -0.034 0.000 0.751 108 P CA 1.435 64.512 63.100 -0.037 0.000 1.081 108 P CB -0.583 31.103 31.700 -0.022 0.000 1.493 109 A N 2.545 125.340 122.820 -0.042 0.000 2.538 109 A HA 0.527 4.847 4.320 0.000 0.000 0.276 109 A C 1.334 178.896 177.584 -0.037 0.000 0.908 109 A CA 0.565 52.581 52.037 -0.035 0.000 1.042 109 A CB 0.368 19.346 19.000 -0.036 0.000 1.218 109 A HN 0.466 nan 8.150 nan 0.000 0.517 110 G N -0.342 108.434 108.800 -0.040 0.000 2.531 110 G HA2 0.318 4.278 3.960 0.000 0.000 0.210 110 G HA3 0.318 4.278 3.960 0.000 0.000 0.210 110 G C 1.227 176.111 174.900 -0.027 0.000 1.547 110 G CA 0.870 45.947 45.100 -0.038 0.000 0.740 110 G HN 0.255 nan 8.290 nan 0.000 0.611 111 V N 1.520 121.419 119.914 -0.025 0.000 2.215 111 V HA -0.137 3.983 4.120 0.000 0.000 0.246 111 V C 2.357 178.443 176.094 -0.014 0.000 1.047 111 V CA 2.030 64.320 62.300 -0.016 0.000 0.999 111 V CB -0.745 31.071 31.823 -0.012 0.000 0.635 111 V HN 0.346 nan 8.190 nan 0.000 0.450 112 R N 0.550 121.042 120.500 -0.013 0.000 2.808 112 R HA 0.130 4.470 4.340 0.000 0.000 0.215 112 R C 0.999 177.292 176.300 -0.012 0.000 1.569 112 R CA 0.615 56.709 56.100 -0.010 0.000 1.396 112 R CB -0.436 29.859 30.300 -0.009 0.000 1.048 112 R HN 0.610 nan 8.270 nan 0.000 0.501 113 A N -1.456 121.355 122.820 -0.014 0.000 1.949 113 A HA 0.286 4.606 4.320 0.000 0.000 0.200 113 A C 1.367 178.943 177.584 -0.013 0.000 1.832 113 A CA 0.384 52.412 52.037 -0.015 0.000 1.004 113 A CB 0.123 19.111 19.000 -0.020 0.000 1.102 113 A HN 0.372 nan 8.150 nan 0.000 0.595 114 G N -1.748 107.044 108.800 -0.014 0.000 3.839 114 G HA2 0.466 4.426 3.960 0.000 0.000 0.286 114 G HA3 0.466 4.426 3.960 0.000 0.000 0.286 114 G C 1.114 176.008 174.900 -0.010 0.000 1.005 114 G CA 0.933 46.026 45.100 -0.012 0.000 0.824 114 G HN 1.740 nan 8.290 nan 0.000 0.489 115 G N 0.067 108.861 108.800 -0.010 0.000 2.435 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.245 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.245 115 G C 1.146 176.041 174.900 -0.009 0.000 1.073 115 G CA 0.904 45.999 45.100 -0.008 0.000 0.638 115 G HN 1.772 nan 8.290 nan 0.000 0.521 116 V N -0.305 119.602 119.914 -0.012 0.000 3.378 116 V HA 0.432 4.552 4.120 0.000 0.000 0.289 116 V C 0.812 176.896 176.094 -0.016 0.000 1.269 116 V CA 1.054 63.345 62.300 -0.014 0.000 1.372 116 V CB 0.625 32.437 31.823 -0.018 0.000 1.017 116 V HN 0.868 nan 8.190 nan 0.000 0.518 117 L N 0.260 121.473 121.223 -0.017 0.000 2.403 117 L HA 0.575 4.915 4.340 0.000 0.000 0.253 117 L C -0.686 176.170 176.870 -0.024 0.000 1.045 117 L CA -0.836 53.994 54.840 -0.018 0.000 0.845 117 L CB 1.970 44.026 42.059 -0.007 0.000 1.447 117 L HN 0.748 nan 8.230 nan 0.000 0.411 118 Q N 1.828 121.613 119.800 -0.025 0.000 2.290 118 Q HA 0.284 4.624 4.340 0.000 0.000 0.259 118 Q C -1.114 174.893 176.000 0.011 0.000 0.941 118 Q CA -0.307 55.476 55.803 -0.033 0.000 0.912 118 Q CB 1.356 30.047 28.738 -0.079 0.000 1.244 118 Q HN 0.463 nan 8.270 nan 0.000 0.441 119 E N 3.995 124.208 120.200 0.022 0.000 2.092 119 E HA 0.393 4.743 4.350 0.000 0.000 0.271 119 E C -0.942 175.743 176.600 0.141 0.000 0.919 119 E CA -0.819 55.621 56.400 0.067 0.000 0.760 119 E CB 0.478 30.200 29.700 0.036 0.000 1.106 119 E HN 0.488 nan 8.360 nan 0.000 0.408 120 I N 3.841 124.543 120.570 0.219 0.000 2.421 120 I HA 0.083 4.253 4.170 0.000 0.000 0.291 120 I C 0.830 177.091 176.117 0.240 0.000 1.089 120 I CA -0.153 61.353 61.300 0.343 0.000 1.354 120 I CB 0.136 38.303 38.000 0.278 0.000 1.413 120 I HN 0.686 nan 8.210 nan 0.000 0.513 121 H N 6.377 125.519 119.070 0.120 0.000 2.379 121 H HA 0.240 4.796 4.556 0.000 0.000 0.308 121 H C 1.782 177.128 175.328 0.031 0.000 1.047 121 H CA 1.439 57.523 56.048 0.060 0.000 1.371 121 H CB 0.474 30.269 29.762 0.055 0.000 1.449 121 H HN 0.372 nan 8.280 nan 0.000 0.564 122 R N 0.084 120.510 120.500 -0.122 0.000 2.064 122 R HA 0.063 4.403 4.340 0.000 0.000 0.221 122 R C 0.982 177.161 176.300 -0.202 0.000 1.136 122 R CA 0.948 56.905 56.100 -0.238 0.000 0.980 122 R CB -0.335 29.864 30.300 -0.168 0.000 0.876 122 R HN 0.449 nan 8.270 nan 0.000 0.437 123 D N -0.689 119.557 120.400 -0.255 0.000 3.475 123 D HA -0.222 4.418 4.640 0.000 0.000 0.191 123 D C -0.007 176.060 176.300 -0.389 0.000 1.523 123 D CA 2.051 55.834 54.000 -0.361 0.000 2.228 123 D CB -0.775 39.882 40.800 -0.238 0.000 1.310 123 D HN 0.145 nan 8.370 nan 0.000 0.413 124 I N 0.681 120.989 120.570 -0.436 0.000 2.892 124 I HA 0.434 4.604 4.170 0.000 0.000 0.306 124 I C -0.247 175.501 176.117 -0.616 0.000 1.078 124 I CA -0.824 60.059 61.300 -0.694 0.000 1.032 124 I CB 2.169 39.322 38.000 -1.412 0.000 1.229 124 I HN -0.068 nan 8.210 nan 0.000 0.435 125 L N 4.509 125.415 121.223 -0.528 0.000 2.349 125 L HA 0.406 4.746 4.340 0.000 0.000 0.278 125 L C -0.629 176.166 176.870 -0.125 0.000 0.996 125 L CA -0.827 53.865 54.840 -0.246 0.000 0.825 125 L CB 1.881 43.856 42.059 -0.140 0.000 1.243 125 L HN 0.252 nan 8.230 nan 0.000 0.412 126 V N 2.557 122.518 119.914 0.079 0.000 2.174 126 V HA 0.318 4.438 4.120 0.000 0.000 0.259 126 V C 0.331 176.462 176.094 0.063 0.000 1.261 126 V CA -0.506 61.894 62.300 0.166 0.000 1.137 126 V CB -0.465 31.493 31.823 0.225 0.000 1.290 126 V HN 0.661 nan 8.190 nan 0.000 0.486 127 K N 1.976 122.395 120.400 0.032 0.000 2.096 127 K HA 0.765 5.085 4.320 0.000 0.000 0.263 127 K C -0.456 176.159 176.600 0.025 0.000 1.013 127 K CA -0.690 55.609 56.287 0.020 0.000 1.218 127 K CB 1.378 33.882 32.500 0.007 0.000 1.961 127 K HN 0.239 nan 8.250 nan 0.000 0.851 128 V N 0.295 120.222 119.914 0.021 0.000 2.680 128 V HA 0.591 4.711 4.120 0.000 0.000 0.309 128 V C -0.734 175.374 176.094 0.025 0.000 1.052 128 V CA -0.730 61.585 62.300 0.026 0.000 0.908 128 V CB 1.694 33.532 31.823 0.024 0.000 1.001 128 V HN 0.679 nan 8.190 nan 0.000 0.431 129 S N 3.553 119.272 115.700 0.031 0.000 2.388 129 S HA 0.270 4.740 4.470 0.000 0.000 0.279 129 S C -2.993 171.629 174.600 0.036 0.000 0.987 129 S CA -0.638 57.579 58.200 0.029 0.000 0.993 129 S CB 1.916 65.131 63.200 0.024 0.000 1.207 129 S HN 0.600 nan 8.310 nan 0.000 0.425 130 P HA 0.052 nan 4.420 nan 0.000 0.237 130 P C 0.339 177.661 177.300 0.036 0.000 1.149 130 P CA 0.388 63.509 63.100 0.036 0.000 1.254 130 P CB -0.330 31.388 31.700 0.029 0.000 1.382 131 R N 1.135 121.661 120.500 0.044 0.000 3.569 131 R HA -0.226 4.114 4.340 0.000 0.000 0.260 131 R C -0.252 176.068 176.300 0.032 0.000 1.078 131 R CA 0.674 56.799 56.100 0.042 0.000 0.716 131 R CB -1.478 28.846 30.300 0.039 0.000 1.088 131 R HN 0.502 nan 8.270 nan 0.000 0.473 132 N N 0.488 119.206 118.700 0.031 0.000 2.711 132 N HA 0.164 4.904 4.740 0.000 0.000 0.263 132 N C -0.779 174.747 175.510 0.025 0.000 1.667 132 N CA -0.322 52.744 53.050 0.026 0.000 0.785 132 N CB 0.691 39.192 38.487 0.023 0.000 1.231 132 N HN 0.198 nan 8.380 nan 0.000 0.503 133 I N -1.259 119.327 120.570 0.026 0.000 2.433 133 I HA 0.654 4.824 4.170 0.000 0.000 0.292 133 I C -2.250 173.878 176.117 0.019 0.000 1.001 133 I CA -2.157 59.155 61.300 0.020 0.000 1.119 133 I CB 1.356 39.367 38.000 0.019 0.000 1.289 133 I HN -0.038 nan 8.210 nan 0.000 0.438 134 P HA 0.138 nan 4.420 nan 0.000 0.271 134 P C 0.001 177.309 177.300 0.014 0.000 1.216 134 P CA -0.093 63.032 63.100 0.042 0.000 0.776 134 P CB 1.185 32.919 31.700 0.056 0.000 0.881 135 E N 0.783 121.012 120.200 0.049 0.000 2.516 135 E HA 0.014 4.364 4.350 0.000 0.000 0.199 135 E C -0.459 175.858 176.600 -0.471 0.000 1.069 135 E CA 0.584 56.919 56.400 -0.108 0.000 0.876 135 E CB -0.176 29.553 29.700 0.048 0.000 0.843 135 E HN 0.459 nan 8.360 nan 0.000 0.530 136 F N 0.062 120.002 119.950 -0.017 0.000 3.167 136 F HA 0.332 4.859 4.527 0.000 0.000 0.389 136 F C -0.017 175.772 175.800 -0.019 0.000 1.233 136 F CA -0.523 57.466 58.000 -0.020 0.000 1.238 136 F CB 0.466 39.458 39.000 -0.014 0.000 1.971 136 F HN -0.252 nan 8.300 nan 0.000 0.651 137 I N 1.891 122.486 120.570 0.041 0.000 2.662 137 I HA 0.343 4.513 4.170 0.000 0.000 0.291 137 I C -0.020 176.123 176.117 0.045 0.000 1.046 137 I CA 0.093 61.412 61.300 0.032 0.000 1.361 137 I CB 1.284 39.272 38.000 -0.020 0.000 1.429 137 I HN 0.491 nan 8.210 nan 0.000 0.558 138 E N 3.012 123.249 120.200 0.060 0.000 2.433 138 E HA 0.733 5.083 4.350 0.000 0.000 0.278 138 E C -1.642 175.016 176.600 0.097 0.000 0.976 138 E CA -0.694 55.756 56.400 0.083 0.000 0.793 138 E CB 2.905 32.674 29.700 0.116 0.000 1.311 138 E HN 0.223 nan 8.360 nan 0.000 0.460 139 V N 0.472 120.478 119.914 0.155 0.000 3.216 139 V HA 0.573 4.693 4.120 0.000 0.000 0.302 139 V C -1.444 174.749 176.094 0.165 0.000 1.286 139 V CA -0.860 61.531 62.300 0.151 0.000 1.048 139 V CB 2.546 34.460 31.823 0.152 0.000 1.081 139 V HN 0.750 nan 8.190 nan 0.000 0.442 140 D N -0.389 120.063 120.400 0.085 0.000 2.623 140 D HA 0.805 5.446 4.640 0.000 0.000 0.241 140 D C -1.695 174.603 176.300 -0.005 0.000 1.241 140 D CA -0.125 53.891 54.000 0.026 0.000 0.788 140 D CB 2.517 43.333 40.800 0.027 0.000 1.413 140 D HN 0.463 nan 8.370 nan 0.000 0.429 141 V N 1.603 121.491 119.914 -0.043 0.000 2.923 141 V HA 0.052 4.172 4.120 0.000 0.000 0.261 141 V C 0.123 176.184 176.094 -0.056 0.000 1.271 141 V CA -0.572 61.704 62.300 -0.039 0.000 0.932 141 V CB 1.685 33.489 31.823 -0.032 0.000 1.083 141 V HN 0.686 nan 8.190 nan 0.000 0.481 142 S N 3.071 118.747 115.700 -0.039 0.000 2.751 142 S HA -0.031 4.439 4.470 0.000 0.000 0.248 142 S C 0.977 175.553 174.600 -0.040 0.000 0.979 142 S CA 0.876 59.053 58.200 -0.039 0.000 0.987 142 S CB -0.199 62.987 63.200 -0.024 0.000 0.777 142 S HN 1.013 nan 8.310 nan 0.000 0.544 143 G N 0.607 109.378 108.800 -0.047 0.000 2.415 143 G HA2 0.587 4.547 3.960 0.000 0.000 0.317 143 G HA3 0.587 4.547 3.960 0.000 0.000 0.317 143 G C -0.314 174.548 174.900 -0.065 0.000 1.152 143 G CA -0.479 44.594 45.100 -0.043 0.000 0.956 143 G HN 0.445 nan 8.290 nan 0.000 0.458 144 L N 2.000 123.188 121.223 -0.060 0.000 3.313 144 L HA 0.364 4.704 4.340 0.000 0.000 0.320 144 L C 0.403 177.242 176.870 -0.052 0.000 1.304 144 L CA 0.062 54.859 54.840 -0.072 0.000 0.920 144 L CB 0.363 42.373 42.059 -0.080 0.000 1.357 144 L HN 0.587 nan 8.230 nan 0.000 0.602 145 E N -0.663 119.513 120.200 -0.041 0.000 4.218 145 E HA 0.425 4.775 4.350 0.000 0.000 0.120 145 E C 0.400 176.986 176.600 -0.024 0.000 1.177 145 E CA -0.954 55.428 56.400 -0.030 0.000 0.754 145 E CB 0.993 30.679 29.700 -0.023 0.000 1.924 145 E HN -0.021 nan 8.360 nan 0.000 0.458 146 I N 0.616 121.176 120.570 -0.017 0.000 3.103 146 I HA -0.344 3.826 4.170 0.000 0.000 0.198 146 I C 1.234 177.345 176.117 -0.011 0.000 1.371 146 I CA 1.308 62.601 61.300 -0.011 0.000 0.864 146 I CB -0.710 37.285 38.000 -0.008 0.000 1.682 146 I HN 0.713 nan 8.210 nan 0.000 0.998 147 G N 1.698 110.495 108.800 -0.005 0.000 3.356 147 G HA2 0.074 4.034 3.960 0.000 0.000 0.239 147 G HA3 0.074 4.034 3.960 0.000 0.000 0.239 147 G C -0.116 174.783 174.900 -0.001 0.000 1.252 147 G CA -0.025 45.074 45.100 -0.002 0.000 1.611 147 G HN 0.509 nan 8.290 nan 0.000 0.580 148 D N 0.338 120.731 120.400 -0.012 0.000 2.225 148 D HA 0.471 5.111 4.640 0.000 0.000 0.248 148 D C -0.152 176.121 176.300 -0.045 0.000 1.096 148 D CA 0.405 54.394 54.000 -0.020 0.000 0.863 148 D CB 1.910 42.694 40.800 -0.026 0.000 1.156 148 D HN 0.203 nan 8.370 nan 0.000 0.450 149 S N 2.297 117.958 115.700 -0.064 0.000 2.570 149 S HA 0.712 5.182 4.470 0.000 0.000 0.270 149 S C -1.662 172.740 174.600 -0.329 0.000 1.149 149 S CA -0.743 57.359 58.200 -0.162 0.000 0.837 149 S CB 0.987 64.105 63.200 -0.136 0.000 1.124 149 S HN 0.354 nan 8.310 nan 0.000 0.465 150 L N 2.705 123.627 121.223 -0.503 0.000 2.393 150 L HA 0.672 5.012 4.340 0.000 0.000 0.260 150 L C -1.095 175.407 176.870 -0.613 0.000 1.002 150 L CA -0.820 53.694 54.840 -0.544 0.000 0.818 150 L CB 2.458 44.430 42.059 -0.146 0.000 1.369 150 L HN 0.921 nan 8.230 nan 0.000 0.412 151 H N -0.101 119.009 119.070 0.065 0.000 3.043 151 H HA 0.526 5.082 4.556 0.000 0.000 0.302 151 H C 0.524 175.890 175.328 0.062 0.000 1.506 151 H CA -0.393 55.700 56.048 0.074 0.000 1.282 151 H CB 0.741 30.540 29.762 0.063 0.000 1.914 151 H HN 0.527 nan 8.280 nan 0.000 0.625 152 A N 0.049 122.997 122.820 0.213 0.000 2.076 152 A HA -0.201 4.119 4.320 0.000 0.000 0.220 152 A C 2.213 179.855 177.584 0.096 0.000 1.160 152 A CA 2.047 54.153 52.037 0.115 0.000 0.653 152 A CB -0.965 18.084 19.000 0.082 0.000 0.801 152 A HN 0.577 nan 8.150 nan 0.000 0.455 153 S N 0.506 116.272 115.700 0.111 0.000 2.500 153 S HA -0.225 4.245 4.470 0.000 0.000 0.210 153 S C 1.729 176.373 174.600 0.074 0.000 1.101 153 S CA 1.550 59.788 58.200 0.064 0.000 1.272 153 S CB -0.658 62.562 63.200 0.032 0.000 1.071 153 S HN 0.642 nan 8.310 nan 0.000 0.397 154 D N 1.905 122.363 120.400 0.096 0.000 2.191 154 D HA -0.201 4.439 4.640 0.000 0.000 0.190 154 D C 1.910 178.252 176.300 0.070 0.000 1.007 154 D CA 1.472 55.520 54.000 0.080 0.000 0.865 154 D CB -0.837 40.021 40.800 0.098 0.000 0.929 154 D HN 0.344 nan 8.370 nan 0.000 0.447 155 L N -0.037 121.236 121.223 0.084 0.000 3.374 155 L HA -0.374 3.966 4.340 0.000 0.000 0.169 155 L C 0.347 177.252 176.870 0.059 0.000 4.401 155 L CA 2.695 57.577 54.840 0.071 0.000 0.479 155 L CB -1.190 40.904 42.059 0.057 0.000 3.499 155 L HN 0.464 nan 8.230 nan 0.000 0.485 156 K N -1.338 119.091 120.400 0.047 0.000 5.023 156 K HA -0.076 4.244 4.320 0.000 0.000 0.618 156 K C -0.571 176.051 176.600 0.035 0.000 1.240 156 K CA 0.902 57.214 56.287 0.041 0.000 1.409 156 K CB -1.144 31.384 32.500 0.047 0.000 1.928 156 K HN 0.386 nan 8.250 nan 0.000 0.372 157 L N 4.128 125.368 121.223 0.029 0.000 2.417 157 L HA 0.552 4.892 4.340 0.000 0.000 0.268 157 L C -0.923 175.961 176.870 0.023 0.000 1.158 157 L CA -1.233 53.621 54.840 0.023 0.000 0.819 157 L CB 0.603 42.673 42.059 0.020 0.000 1.112 157 L HN 0.552 nan 8.230 nan 0.000 0.458 158 P HA 0.423 nan 4.420 nan 0.000 0.310 158 P C -2.398 174.914 177.300 0.020 0.000 1.309 158 P CA -1.192 61.922 63.100 0.023 0.000 0.769 158 P CB 0.064 31.779 31.700 0.024 0.000 1.327 159 P HA -0.122 nan 4.420 nan 0.000 0.217 159 P C 0.981 178.292 177.300 0.017 0.000 1.162 159 P CA 1.865 64.976 63.100 0.019 0.000 0.901 159 P CB -0.571 31.141 31.700 0.020 0.000 0.793 160 G N -0.002 108.809 108.800 0.018 0.000 3.064 160 G HA2 0.261 4.221 3.960 0.000 0.000 0.286 160 G HA3 0.261 4.221 3.960 0.000 0.000 0.286 160 G C -0.258 174.651 174.900 0.015 0.000 0.834 160 G CA -0.249 44.861 45.100 0.017 0.000 1.856 160 G HN 0.042 nan 8.290 nan 0.000 0.559 161 V N 2.961 122.884 119.914 0.015 0.000 2.390 161 V HA 0.203 4.324 4.120 0.000 0.000 0.260 161 V C -0.151 175.952 176.094 0.014 0.000 1.043 161 V CA 0.362 62.671 62.300 0.015 0.000 1.047 161 V CB 0.211 32.043 31.823 0.015 0.000 1.066 161 V HN 0.548 nan 8.190 nan 0.000 0.481 162 E N 4.373 124.581 120.200 0.014 0.000 2.558 162 E HA 0.227 4.577 4.350 0.000 0.000 0.345 162 E C -1.505 175.103 176.600 0.013 0.000 0.928 162 E CA -0.558 55.851 56.400 0.014 0.000 0.774 162 E CB 1.652 31.362 29.700 0.016 0.000 1.462 162 E HN 0.391 nan 8.360 nan 0.000 0.387 163 L N 2.213 123.444 121.223 0.013 0.000 2.312 163 L HA 0.340 4.680 4.340 0.000 0.000 0.287 163 L C 1.407 178.285 176.870 0.014 0.000 1.091 163 L CA 0.156 55.004 54.840 0.013 0.000 0.846 163 L CB 0.917 42.985 42.059 0.014 0.000 1.219 163 L HN 0.619 nan 8.230 nan 0.000 0.439 164 A N 3.125 125.955 122.820 0.016 0.000 2.238 164 A HA 0.225 4.545 4.320 0.000 0.000 0.208 164 A C 1.118 178.711 177.584 0.015 0.000 1.177 164 A CA 0.283 52.330 52.037 0.016 0.000 0.804 164 A CB -0.099 18.913 19.000 0.019 0.000 0.823 164 A HN 0.438 nan 8.150 nan 0.000 0.482 165 V N -1.066 118.859 119.914 0.017 0.000 5.209 165 V HA 0.337 4.457 4.120 0.000 0.000 0.273 165 V C 1.109 177.212 176.094 0.016 0.000 1.376 165 V CA 0.063 62.373 62.300 0.017 0.000 0.689 165 V CB 0.427 32.264 31.823 0.022 0.000 1.297 165 V HN 0.281 nan 8.190 nan 0.000 0.391 166 S N 1.243 116.955 115.700 0.019 0.000 2.690 166 S HA 0.453 4.923 4.470 0.000 0.000 0.291 166 S C -2.590 172.024 174.600 0.022 0.000 1.138 166 S CA -1.471 56.741 58.200 0.020 0.000 1.013 166 S CB 1.338 64.552 63.200 0.023 0.000 1.053 166 S HN 0.619 nan 8.310 nan 0.000 0.539 167 P HA 0.117 nan 4.420 nan 0.000 0.256 167 P C -0.632 176.673 177.300 0.008 0.000 1.688 167 P CA 0.359 63.465 63.100 0.011 0.000 1.162 167 P CB -0.509 31.192 31.700 0.002 0.000 1.870 168 E N 2.281 122.499 120.200 0.030 0.000 7.284 168 E HA -0.217 4.133 4.350 0.000 0.000 0.335 168 E C -1.014 175.620 176.600 0.056 0.000 0.856 168 E CA 0.653 57.082 56.400 0.048 0.000 1.267 168 E CB -0.803 28.876 29.700 -0.034 0.000 0.931 168 E HN 0.685 nan 8.360 nan 0.000 0.275 169 E N 3.106 123.392 120.200 0.144 0.000 3.085 169 E HA 0.108 4.458 4.350 0.000 0.000 0.179 169 E C -1.218 175.553 176.600 0.284 0.000 0.951 169 E CA 0.530 57.028 56.400 0.164 0.000 1.326 169 E CB 0.202 29.973 29.700 0.118 0.000 1.043 169 E HN 0.592 nan 8.360 nan 0.000 0.457 170 T N 0.304 115.103 114.554 0.409 0.000 1.616 170 T HA -0.159 4.191 4.350 0.000 0.000 0.650 170 T C 0.502 175.361 174.700 0.264 0.000 0.943 170 T CA 0.587 62.867 62.100 0.299 0.000 3.446 170 T CB -1.293 67.720 68.868 0.243 0.000 2.003 170 T HN 0.420 nan 8.240 nan 0.000 0.436 171 I N 1.412 122.066 120.570 0.140 0.000 2.252 171 I HA 0.450 4.620 4.170 0.000 0.000 0.245 171 I C 1.013 177.278 176.117 0.247 0.000 1.102 171 I CA 2.271 63.670 61.300 0.164 0.000 1.385 171 I CB -0.388 37.723 38.000 0.185 0.000 1.064 171 I HN 1.242 nan 8.210 nan 0.000 0.414 172 A N -0.885 122.024 122.820 0.148 0.000 2.696 172 A HA 0.879 5.199 4.320 0.000 0.000 0.296 172 A C -1.258 176.313 177.584 -0.023 0.000 1.043 172 A CA -0.301 51.819 52.037 0.138 0.000 0.574 172 A CB -0.488 18.664 19.000 0.253 0.000 1.509 172 A HN 1.304 nan 8.150 nan 0.000 0.670 173 A N -1.818 120.986 122.820 -0.026 0.000 2.515 173 A HA 0.728 5.048 4.320 0.000 0.000 0.292 173 A C -1.226 176.326 177.584 -0.054 0.000 1.065 173 A CA 0.164 52.160 52.037 -0.070 0.000 0.641 173 A CB 0.060 19.014 19.000 -0.077 0.000 1.306 173 A HN 2.257 nan 8.150 nan 0.000 0.441 174 V N -1.368 118.512 119.914 -0.056 0.000 2.459 174 V HA 0.865 4.985 4.120 0.000 0.000 0.295 174 V C -0.291 175.784 176.094 -0.032 0.000 1.029 174 V CA -0.755 61.518 62.300 -0.044 0.000 0.874 174 V CB 0.938 32.731 31.823 -0.049 0.000 0.985 174 V HN 1.021 nan 8.190 nan 0.000 0.438 175 V N 5.547 125.447 119.914 -0.024 0.000 2.864 175 V HA 0.642 4.762 4.120 0.000 0.000 0.314 175 V C -2.148 173.937 176.094 -0.015 0.000 1.073 175 V CA -1.906 60.383 62.300 -0.018 0.000 0.956 175 V CB 3.130 34.944 31.823 -0.016 0.000 1.023 175 V HN 0.949 nan 8.190 nan 0.000 0.435 176 P HA 0.311 nan 4.420 nan 0.000 0.276 176 P C -2.366 174.929 177.300 -0.007 0.000 1.252 176 P CA -1.177 61.917 63.100 -0.010 0.000 0.802 176 P CB 0.754 32.449 31.700 -0.009 0.000 1.035 177 P HA -0.028 nan 4.420 nan 0.000 0.206 177 P C 0.706 178.004 177.300 -0.003 0.000 1.209 177 P CA 1.561 64.659 63.100 -0.004 0.000 0.923 177 P CB 0.298 31.996 31.700 -0.004 0.000 0.761 178 E N -0.683 119.515 120.200 -0.004 0.000 2.968 178 E HA 0.126 4.476 4.350 0.000 0.000 0.202 178 E C -0.778 175.820 176.600 -0.004 0.000 0.979 178 E CA -0.307 56.091 56.400 -0.003 0.000 1.192 178 E CB 0.356 30.055 29.700 -0.002 0.000 1.059 178 E HN 0.192 nan 8.360 nan 0.000 0.470 179 D N -0.195 120.202 120.400 -0.005 0.000 10.770 179 D HA -0.170 4.470 4.640 0.000 0.000 0.340 179 D C -1.086 175.210 176.300 -0.006 0.000 3.132 179 D CA 0.832 54.828 54.000 -0.006 0.000 2.696 179 D CB 0.265 41.062 40.800 -0.006 0.000 1.209 179 D HN 0.061 nan 8.370 nan 0.000 0.941 180 V N 0.000 119.910 119.914 -0.007 0.000 2.409 180 V HA 0.000 4.120 4.120 0.000 0.000 0.244 180 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 180 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556