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 1mna_1_B DATA FIRST_RESID 9 DATA SEQUENCE AGMFRALFRQ AVEDDRYGEF LDVLAEASAF RPQFASPEAC SERLDPVLLA DATA SEQUENCE GGPTDRAEGR AVLVGCTGTA ANGGPHEFLR LSTSFQEERD FLAVPLPGYG DATA SEQUENCE XXXXXGTALL PADLDTALDA QARAILRAAG DAPVVLLGHS GGALLAHELA DATA SEQUENCE FRLERAHGAP PAGIVLVDPY PPGHQEPIEV WSRQLGEGLF AGELEPMSDA DATA SEQUENCE RLLAMGRYAR FLAGPRPGRS SAPVLLVRAS EPLGDWQEER GDWRAHWDLP DATA SEQUENCE HTVADVPGDH FTMMRDHAPA VAEAVLSWLD AIE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.637 177.584 0.088 0.000 1.274 9 A CA 0.000 52.086 52.037 0.082 0.000 0.836 9 A CB 0.000 19.060 19.000 0.100 0.000 0.831 10 G N -1.057 107.814 108.800 0.118 0.000 2.477 10 G HA2 0.499 4.460 3.960 0.001 0.000 0.304 10 G HA3 0.499 4.460 3.960 0.001 0.000 0.304 10 G C 0.534 175.516 174.900 0.136 0.000 1.175 10 G CA 0.325 45.505 45.100 0.134 0.000 0.907 10 G HN 0.810 nan 8.290 nan 0.000 0.509 11 M N 0.921 120.582 119.600 0.101 0.000 2.132 11 M HA 0.095 4.576 4.480 0.001 0.000 0.263 11 M C 1.948 178.279 176.300 0.053 0.000 1.065 11 M CA 1.422 56.736 55.300 0.023 0.000 1.122 11 M CB -0.648 31.904 32.600 -0.081 0.000 1.365 11 M HN 0.527 nan 8.290 nan 0.000 0.411 12 F N -0.254 119.787 119.950 0.151 0.000 2.134 12 F HA -0.185 4.343 4.527 0.001 0.000 0.299 12 F C 2.659 178.595 175.800 0.227 0.000 1.097 12 F CA 2.025 60.170 58.000 0.243 0.000 1.264 12 F CB -0.578 38.545 39.000 0.205 0.000 1.001 12 F HN 0.186 nan 8.300 nan 0.000 0.479 13 R N 0.575 121.302 120.500 0.379 0.000 2.081 13 R HA -0.170 4.170 4.340 0.001 0.000 0.235 13 R C 2.340 178.831 176.300 0.320 0.000 1.131 13 R CA 1.379 57.706 56.100 0.378 0.000 0.960 13 R CB -0.524 29.960 30.300 0.307 0.000 0.856 13 R HN 0.250 nan 8.270 nan 0.000 0.436 14 A N 1.138 124.061 122.820 0.171 0.000 1.877 14 A HA -0.141 4.179 4.320 0.001 0.000 0.216 14 A C 2.220 179.787 177.584 -0.028 0.000 1.186 14 A CA 1.394 53.463 52.037 0.054 0.000 0.620 14 A CB -0.598 18.417 19.000 0.024 0.000 0.822 14 A HN 0.364 nan 8.150 nan 0.000 0.443 15 L N -2.147 119.046 121.223 -0.051 0.000 2.046 15 L HA -0.150 4.191 4.340 0.001 0.000 0.208 15 L C 2.491 179.038 176.870 -0.538 0.000 1.077 15 L CA 1.407 56.117 54.840 -0.216 0.000 0.747 15 L CB -0.557 41.444 42.059 -0.096 0.000 0.896 15 L HN 0.462 nan 8.230 nan 0.000 0.432 16 F N 1.204 120.709 119.950 -0.743 0.000 2.171 16 F HA -0.207 4.321 4.527 0.001 0.000 0.300 16 F C 2.709 178.411 175.800 -0.163 0.000 1.090 16 F CA 1.466 59.059 58.000 -0.677 0.000 1.293 16 F CB -0.349 38.585 39.000 -0.110 0.000 1.013 16 F HN -0.103 nan 8.300 nan 0.000 0.486 17 R N 0.470 120.897 120.500 -0.122 0.000 2.083 17 R HA -0.234 4.107 4.340 0.001 0.000 0.237 17 R C 2.300 178.365 176.300 -0.392 0.000 1.137 17 R CA 2.022 57.799 56.100 -0.539 0.000 0.951 17 R CB -0.827 29.142 30.300 -0.552 0.000 0.851 17 R HN 0.313 nan 8.270 nan 0.000 0.434 18 Q N -0.206 119.437 119.800 -0.263 0.000 2.079 18 Q HA 0.016 4.357 4.340 0.001 0.000 0.200 18 Q C 1.890 177.798 176.000 -0.152 0.000 0.974 18 Q CA 2.086 57.779 55.803 -0.184 0.000 0.840 18 Q CB -0.435 28.225 28.738 -0.130 0.000 0.898 18 Q HN 0.444 nan 8.270 nan 0.000 0.430 19 A N -0.616 122.095 122.820 -0.182 0.000 1.908 19 A HA -0.156 4.165 4.320 0.001 0.000 0.218 19 A C 2.250 179.810 177.584 -0.040 0.000 1.181 19 A CA 1.770 53.769 52.037 -0.064 0.000 0.627 19 A CB -0.891 18.098 19.000 -0.018 0.000 0.818 19 A HN 0.273 nan 8.150 nan 0.000 0.445 20 V N -0.074 119.745 119.914 -0.158 0.000 2.295 20 V HA -0.268 3.853 4.120 0.001 0.000 0.246 20 V C 2.397 178.446 176.094 -0.076 0.000 1.049 20 V CA 2.218 64.456 62.300 -0.104 0.000 1.024 20 V CB -0.896 30.798 31.823 -0.214 0.000 0.648 20 V HN 0.623 nan 8.190 nan 0.000 0.447 21 E N 0.083 120.205 120.200 -0.130 0.000 2.097 21 E HA -0.246 4.105 4.350 0.001 0.000 0.196 21 E C 1.479 178.052 176.600 -0.045 0.000 1.000 21 E CA 1.542 57.884 56.400 -0.097 0.000 0.804 21 E CB -0.146 29.482 29.700 -0.120 0.000 0.740 21 E HN 0.597 nan 8.360 nan 0.000 0.454 22 D N 0.374 120.756 120.400 -0.029 0.000 2.328 22 D HA -0.035 4.606 4.640 0.001 0.000 0.226 22 D C -0.252 176.069 176.300 0.035 0.000 1.066 22 D CA 0.355 54.356 54.000 0.003 0.000 0.861 22 D CB -0.113 40.692 40.800 0.009 0.000 0.912 22 D HN 0.076 nan 8.370 nan 0.000 0.521 23 D N 0.794 121.220 120.400 0.044 0.000 2.699 23 D HA -0.228 4.412 4.640 0.001 0.000 0.239 23 D C -0.357 176.016 176.300 0.122 0.000 1.136 23 D CA 0.504 54.553 54.000 0.082 0.000 0.668 23 D CB -0.864 39.974 40.800 0.064 0.000 1.060 23 D HN 0.249 nan 8.370 nan 0.000 0.429 24 R N 0.480 121.072 120.500 0.154 0.000 2.776 24 R HA 0.125 4.466 4.340 0.001 0.000 0.391 24 R C 0.851 177.329 176.300 0.298 0.000 1.116 24 R CA -0.498 55.719 56.100 0.195 0.000 1.056 24 R CB -0.015 30.383 30.300 0.162 0.000 1.369 24 R HN 0.301 nan 8.270 nan 0.000 0.590 25 Y N 0.915 121.335 120.300 0.200 0.000 2.097 25 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 25 Y C 2.207 178.303 175.900 0.327 0.000 1.152 25 Y CA 2.361 60.647 58.100 0.311 0.000 1.136 25 Y CB -0.306 38.303 38.460 0.248 0.000 0.975 25 Y HN 0.246 nan 8.280 nan 0.000 0.498 26 G N -0.333 108.738 108.800 0.452 0.000 2.446 26 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 26 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 26 G C 1.467 176.460 174.900 0.155 0.000 1.168 26 G CA 1.165 46.437 45.100 0.286 0.000 0.771 26 G HN 0.548 nan 8.290 nan 0.000 0.551 27 E N -0.588 119.716 120.200 0.173 0.000 2.077 27 E HA -0.107 4.243 4.350 0.001 0.000 0.193 27 E C 2.123 178.793 176.600 0.118 0.000 0.989 27 E CA 0.816 57.294 56.400 0.131 0.000 0.800 27 E CB -0.232 29.558 29.700 0.150 0.000 0.746 27 E HN 0.442 nan 8.360 nan 0.000 0.452 28 F N 1.089 121.087 119.950 0.081 0.000 2.186 28 F HA -0.139 4.389 4.527 0.001 0.000 0.299 28 F C 1.956 177.733 175.800 -0.038 0.000 1.090 28 F CA 0.775 58.823 58.000 0.081 0.000 1.307 28 F CB 0.068 39.205 39.000 0.229 0.000 1.019 28 F HN -0.005 nan 8.300 nan 0.000 0.489 29 L N -0.011 121.162 121.223 -0.084 0.000 2.127 29 L HA -0.236 4.105 4.340 0.001 0.000 0.211 29 L C 1.894 178.641 176.870 -0.206 0.000 1.089 29 L CA 1.765 56.472 54.840 -0.222 0.000 0.757 29 L CB -1.295 40.642 42.059 -0.203 0.000 0.899 29 L HN 0.133 nan 8.230 nan 0.000 0.434 30 D N -0.733 119.584 120.400 -0.137 0.000 2.117 30 D HA -0.125 4.516 4.640 0.001 0.000 0.198 30 D C 2.347 178.537 176.300 -0.183 0.000 0.982 30 D CA 0.805 54.733 54.000 -0.119 0.000 0.828 30 D CB 0.052 40.820 40.800 -0.053 0.000 0.967 30 D HN 0.105 nan 8.370 nan 0.000 0.464 31 V N 1.074 120.822 119.914 -0.278 0.000 2.343 31 V HA -0.215 3.906 4.120 0.001 0.000 0.247 31 V C 2.657 178.554 176.094 -0.329 0.000 1.051 31 V CA 1.106 63.211 62.300 -0.325 0.000 1.036 31 V CB -0.451 31.030 31.823 -0.569 0.000 0.654 31 V HN 0.199 nan 8.190 nan 0.000 0.451 32 L N 0.014 120.956 121.223 -0.469 0.000 2.042 32 L HA -0.199 4.141 4.340 0.001 0.000 0.210 32 L C 2.724 179.406 176.870 -0.313 0.000 1.076 32 L CA 1.688 56.288 54.840 -0.399 0.000 0.749 32 L CB -0.787 41.028 42.059 -0.407 0.000 0.893 32 L HN 0.374 nan 8.230 nan 0.000 0.432 33 A N -0.462 122.196 122.820 -0.270 0.000 1.902 33 A HA -0.181 4.139 4.320 0.001 0.000 0.217 33 A C 2.204 179.652 177.584 -0.227 0.000 1.181 33 A CA 1.431 53.315 52.037 -0.255 0.000 0.623 33 A CB -0.332 18.541 19.000 -0.212 0.000 0.818 33 A HN 0.341 nan 8.150 nan 0.000 0.443 34 E N 0.054 120.152 120.200 -0.169 0.000 2.077 34 E HA -0.117 4.233 4.350 0.001 0.000 0.193 34 E C 2.301 178.843 176.600 -0.097 0.000 0.989 34 E CA 1.294 57.621 56.400 -0.122 0.000 0.800 34 E CB -0.687 28.985 29.700 -0.046 0.000 0.746 34 E HN 0.575 nan 8.360 nan 0.000 0.452 35 A N 1.546 124.344 122.820 -0.036 0.000 1.969 35 A HA -0.153 4.168 4.320 0.001 0.000 0.218 35 A C 2.369 179.926 177.584 -0.045 0.000 1.169 35 A CA 1.901 53.998 52.037 0.100 0.000 0.635 35 A CB -0.602 18.456 19.000 0.096 0.000 0.810 35 A HN 0.324 nan 8.150 nan 0.000 0.445 36 S N 0.233 115.805 115.700 -0.214 0.000 2.440 36 S HA 0.009 4.479 4.470 0.001 0.000 0.238 36 S C 1.864 176.303 174.600 -0.269 0.000 1.010 36 S CA 1.196 59.244 58.200 -0.253 0.000 0.972 36 S CB -0.585 62.426 63.200 -0.316 0.000 0.774 36 S HN 0.907 nan 8.310 nan 0.000 0.501 37 A N 0.465 123.048 122.820 -0.395 0.000 2.121 37 A HA 0.217 4.537 4.320 0.001 0.000 0.218 37 A C 1.264 178.494 177.584 -0.590 0.000 1.154 37 A CA 0.718 52.428 52.037 -0.545 0.000 0.679 37 A CB -0.763 17.792 19.000 -0.742 0.000 0.795 37 A HN 0.608 nan 8.150 nan 0.000 0.458 38 F N -0.055 119.856 119.950 -0.065 0.000 2.645 38 F HA 0.276 4.804 4.527 0.001 0.000 0.300 38 F C 0.987 176.762 175.800 -0.041 0.000 1.115 38 F CA -0.219 57.758 58.000 -0.039 0.000 1.355 38 F CB 0.173 39.162 39.000 -0.018 0.000 1.026 38 F HN -0.048 nan 8.300 nan 0.000 0.536 39 R N 0.783 121.297 120.500 0.022 0.000 2.474 39 R HA 0.392 4.732 4.340 0.001 0.000 0.295 39 R C -2.500 173.795 176.300 -0.008 0.000 0.980 39 R CA -1.788 54.313 56.100 0.001 0.000 0.934 39 R CB 0.662 30.925 30.300 -0.062 0.000 1.101 39 R HN -0.091 nan 8.270 nan 0.000 0.469 40 P HA -0.031 nan 4.420 nan 0.000 0.266 40 P C -0.682 176.632 177.300 0.022 0.000 1.195 40 P CA 0.261 63.377 63.100 0.027 0.000 0.768 40 P CB 0.578 32.304 31.700 0.043 0.000 0.838 41 Q N 1.839 121.651 119.800 0.020 0.000 2.544 41 Q HA 0.654 4.994 4.340 0.001 0.000 0.291 41 Q C -1.328 174.722 176.000 0.083 0.000 1.068 41 Q CA -1.001 54.803 55.803 0.002 0.000 0.785 41 Q CB 1.569 30.234 28.738 -0.121 0.000 1.481 41 Q HN 0.368 nan 8.270 nan 0.000 0.430 42 F N -1.507 118.451 119.950 0.013 0.000 2.458 42 F HA 0.850 5.378 4.527 0.001 0.000 0.336 42 F C 0.076 175.883 175.800 0.012 0.000 1.114 42 F CA -0.798 57.212 58.000 0.016 0.000 0.987 42 F CB 1.721 40.737 39.000 0.026 0.000 1.130 42 F HN 0.696 nan 8.300 nan 0.000 0.458 43 A N 2.209 125.097 122.820 0.114 0.000 2.348 43 A HA 0.358 4.678 4.320 0.001 0.000 0.224 43 A C 0.562 178.208 177.584 0.103 0.000 1.227 43 A CA 0.324 52.376 52.037 0.025 0.000 0.885 43 A CB -0.302 18.701 19.000 0.006 0.000 0.933 43 A HN 0.698 nan 8.150 nan 0.000 0.506 44 S N -0.204 115.630 115.700 0.223 0.000 2.532 44 S HA 0.512 4.983 4.470 0.001 0.000 0.299 44 S C -2.073 172.686 174.600 0.265 0.000 1.105 44 S CA -1.467 56.843 58.200 0.183 0.000 1.018 44 S CB 1.766 65.031 63.200 0.109 0.000 1.021 44 S HN 0.044 nan 8.310 nan 0.000 0.483 45 P HA -0.130 nan 4.420 nan 0.000 0.218 45 P C 0.611 177.917 177.300 0.010 0.000 1.148 45 P CA 1.253 64.442 63.100 0.149 0.000 0.822 45 P CB 0.095 31.877 31.700 0.138 0.000 0.784 46 E N -0.077 120.141 120.200 0.031 0.000 2.338 46 E HA 0.003 4.354 4.350 0.001 0.000 0.197 46 E C 1.816 178.402 176.600 -0.024 0.000 1.007 46 E CA 0.740 57.139 56.400 -0.002 0.000 0.849 46 E CB -0.292 29.417 29.700 0.016 0.000 0.774 46 E HN 0.258 nan 8.360 nan 0.000 0.506 47 A N 0.587 123.405 122.820 -0.003 0.000 2.308 47 A HA 0.078 4.399 4.320 0.001 0.000 0.217 47 A C 0.942 178.443 177.584 -0.139 0.000 1.216 47 A CA -0.431 51.606 52.037 -0.000 0.000 0.864 47 A CB -0.277 18.785 19.000 0.103 0.000 0.902 47 A HN 0.341 nan 8.150 nan 0.000 0.499 48 C N -0.728 118.325 119.300 -0.412 0.000 2.741 48 C HA 0.305 4.766 4.460 0.001 0.000 0.403 48 C C 2.265 176.989 174.990 -0.442 0.000 1.282 48 C CA 0.735 59.190 59.018 -0.938 0.000 2.053 48 C CB 0.402 27.631 27.740 -0.851 0.000 2.731 48 C HN 0.634 nan 8.230 nan 0.000 0.680 49 S N 1.400 116.867 115.700 -0.389 0.000 2.294 49 S HA 0.046 4.516 4.470 0.001 0.000 0.182 49 S C 0.744 175.287 174.600 -0.096 0.000 1.053 49 S CA 0.813 58.931 58.200 -0.136 0.000 1.161 49 S CB -0.549 62.633 63.200 -0.030 0.000 0.890 49 S HN 0.956 nan 8.310 nan 0.000 0.448 50 E N 1.656 121.824 120.200 -0.054 0.000 2.428 50 E HA 0.017 4.368 4.350 0.001 0.000 0.257 50 E C -0.650 175.928 176.600 -0.036 0.000 1.197 50 E CA -0.161 56.225 56.400 -0.022 0.000 0.974 50 E CB 0.093 29.804 29.700 0.019 0.000 0.976 50 E HN 0.273 nan 8.360 nan 0.000 0.463 51 R N 1.468 121.958 120.500 -0.016 0.000 2.316 51 R HA 0.206 4.547 4.340 0.001 0.000 0.314 51 R C 0.489 176.785 176.300 -0.008 0.000 1.069 51 R CA -0.159 55.930 56.100 -0.018 0.000 0.959 51 R CB 0.059 30.354 30.300 -0.009 0.000 0.987 51 R HN 0.545 nan 8.270 nan 0.000 0.446 52 L N 1.768 122.983 121.223 -0.015 0.000 2.685 52 L HA 0.131 4.471 4.340 0.001 0.000 0.233 52 L C -0.295 176.571 176.870 -0.006 0.000 1.173 52 L CA -0.192 54.646 54.840 -0.002 0.000 0.961 52 L CB -0.180 41.876 42.059 -0.004 0.000 1.217 52 L HN 0.394 nan 8.230 nan 0.000 0.478 53 D N 2.179 122.573 120.400 -0.009 0.000 2.502 53 D HA 0.060 4.701 4.640 0.001 0.000 0.249 53 D C -2.094 174.202 176.300 -0.007 0.000 1.188 53 D CA -0.460 53.533 54.000 -0.013 0.000 0.890 53 D CB 0.401 41.194 40.800 -0.011 0.000 1.140 53 D HN 0.004 nan 8.370 nan 0.000 0.505 54 P HA 0.018 nan 4.420 nan 0.000 0.268 54 P C -0.623 176.677 177.300 -0.001 0.000 1.205 54 P CA -0.242 62.848 63.100 -0.015 0.000 0.771 54 P CB 0.691 32.361 31.700 -0.050 0.000 0.858 55 V N 4.311 124.240 119.914 0.024 0.000 2.439 55 V HA 0.167 4.287 4.120 0.001 0.000 0.282 55 V C 0.225 176.352 176.094 0.056 0.000 1.039 55 V CA -0.606 61.717 62.300 0.038 0.000 0.913 55 V CB 1.373 33.228 31.823 0.053 0.000 0.983 55 V HN 0.368 nan 8.190 nan 0.000 0.460 56 L N 6.038 127.287 121.223 0.045 0.000 2.325 56 L HA 0.342 4.682 4.340 0.001 0.000 0.284 56 L C 0.561 177.485 176.870 0.090 0.000 1.089 56 L CA 0.721 55.597 54.840 0.060 0.000 0.836 56 L CB 0.326 42.404 42.059 0.032 0.000 1.184 56 L HN 0.609 nan 8.230 nan 0.000 0.444 57 L N 4.843 126.161 121.223 0.158 0.000 2.556 57 L HA 0.497 4.837 4.340 0.001 0.000 0.226 57 L C 0.554 177.490 176.870 0.109 0.000 1.089 57 L CA 0.241 55.161 54.840 0.134 0.000 0.864 57 L CB -0.070 42.091 42.059 0.169 0.000 1.067 57 L HN 0.748 nan 8.230 nan 0.000 0.477 58 A N -0.344 122.566 122.820 0.151 0.000 2.574 58 A HA 0.716 5.036 4.320 0.001 0.000 0.297 58 A C -0.620 177.032 177.584 0.114 0.000 1.062 58 A CA -0.170 51.947 52.037 0.134 0.000 0.686 58 A CB 1.270 20.388 19.000 0.197 0.000 1.285 58 A HN 0.032 nan 8.150 nan 0.000 0.403 59 G N 0.245 109.094 108.800 0.083 0.000 2.415 59 G HA2 0.620 4.580 3.960 0.001 0.000 0.327 59 G HA3 0.620 4.580 3.960 0.001 0.000 0.327 59 G C 0.166 175.101 174.900 0.060 0.000 1.182 59 G CA 0.120 45.255 45.100 0.058 0.000 0.924 59 G HN 1.207 nan 8.290 nan 0.000 0.470 60 G N 0.948 109.775 108.800 0.045 0.000 2.557 60 G HA2 0.622 4.582 3.960 0.001 0.000 0.292 60 G HA3 0.622 4.582 3.960 0.001 0.000 0.292 60 G C -2.514 172.402 174.900 0.027 0.000 1.237 60 G CA -1.210 43.915 45.100 0.042 0.000 0.978 60 G HN 0.512 nan 8.290 nan 0.000 0.498 61 P HA 0.168 nan 4.420 nan 0.000 0.266 61 P C 0.737 178.041 177.300 0.007 0.000 1.195 61 P CA 0.067 63.176 63.100 0.015 0.000 0.768 61 P CB 0.809 32.517 31.700 0.013 0.000 0.838 62 T N -0.298 114.259 114.554 0.005 0.000 3.023 62 T HA -0.081 4.270 4.350 0.001 0.000 0.266 62 T C 1.020 175.719 174.700 -0.003 0.000 1.093 62 T CA 0.833 62.934 62.100 0.000 0.000 1.129 62 T CB -0.462 68.407 68.868 0.001 0.000 0.899 62 T HN 0.465 nan 8.240 nan 0.000 0.491 63 D N 1.250 121.650 120.400 -0.001 0.000 2.271 63 D HA -0.062 4.578 4.640 0.001 0.000 0.207 63 D C 0.852 177.148 176.300 -0.007 0.000 0.983 63 D CA 1.018 55.016 54.000 -0.003 0.000 0.878 63 D CB 0.195 40.994 40.800 -0.002 0.000 0.920 63 D HN 0.273 nan 8.370 nan 0.000 0.479 64 R N -0.481 120.014 120.500 -0.008 0.000 2.514 64 R HA 0.563 4.904 4.340 0.001 0.000 0.296 64 R C -1.147 175.143 176.300 -0.016 0.000 1.012 64 R CA -0.408 55.684 56.100 -0.013 0.000 0.897 64 R CB 2.411 32.702 30.300 -0.015 0.000 1.184 64 R HN -0.134 nan 8.270 nan 0.000 0.440 65 A N 2.819 125.628 122.820 -0.019 0.000 3.422 65 A HA 0.261 4.582 4.320 0.001 0.000 0.271 65 A C 0.387 177.955 177.584 -0.026 0.000 1.104 65 A CA -0.415 51.609 52.037 -0.022 0.000 0.899 65 A CB 0.290 19.279 19.000 -0.018 0.000 1.309 65 A HN 0.766 nan 8.150 nan 0.000 0.580 66 E N -0.936 119.246 120.200 -0.031 0.000 2.447 66 E HA 0.041 4.391 4.350 0.001 0.000 0.244 66 E C 1.069 177.646 176.600 -0.039 0.000 1.098 66 E CA 0.912 57.292 56.400 -0.032 0.000 1.724 66 E CB -0.632 29.052 29.700 -0.027 0.000 3.247 66 E HN 0.634 nan 8.360 nan 0.000 1.055 67 G N 0.900 109.676 108.800 -0.040 0.000 2.781 67 G HA2 0.161 4.122 3.960 0.001 0.000 0.208 67 G HA3 0.161 4.122 3.960 0.001 0.000 0.208 67 G C 0.627 175.493 174.900 -0.058 0.000 1.099 67 G CA -0.403 44.668 45.100 -0.048 0.000 0.776 67 G HN -0.052 nan 8.290 nan 0.000 0.532 68 R N 1.170 121.638 120.500 -0.054 0.000 2.489 68 R HA 0.442 4.783 4.340 0.001 0.000 0.287 68 R C 0.427 176.682 176.300 -0.075 0.000 1.053 68 R CA -0.065 55.998 56.100 -0.061 0.000 1.036 68 R CB 0.842 31.114 30.300 -0.046 0.000 0.966 68 R HN 0.215 nan 8.270 nan 0.000 0.432 69 A N 3.039 125.803 122.820 -0.094 0.000 2.445 69 A HA 0.293 4.614 4.320 0.001 0.000 0.242 69 A C 0.261 177.774 177.584 -0.119 0.000 1.075 69 A CA -0.609 51.361 52.037 -0.111 0.000 0.777 69 A CB 0.464 19.385 19.000 -0.132 0.000 1.013 69 A HN 0.590 nan 8.150 nan 0.000 0.493 70 V N 1.054 120.885 119.914 -0.138 0.000 2.630 70 V HA 0.689 4.809 4.120 0.001 0.000 0.305 70 V C -0.135 175.809 176.094 -0.251 0.000 1.046 70 V CA -0.923 61.274 62.300 -0.171 0.000 0.934 70 V CB 1.068 32.799 31.823 -0.153 0.000 1.003 70 V HN 0.706 nan 8.190 nan 0.000 0.451 71 L N 4.006 125.014 121.223 -0.359 0.000 2.326 71 L HA 0.574 4.915 4.340 0.001 0.000 0.278 71 L C -0.480 175.935 176.870 -0.757 0.000 1.092 71 L CA -0.429 54.082 54.840 -0.548 0.000 0.810 71 L CB 1.724 43.357 42.059 -0.709 0.000 1.153 71 L HN 0.577 nan 8.230 nan 0.000 0.439 72 V N 2.556 122.066 119.914 -0.674 0.000 2.376 72 V HA 0.387 4.508 4.120 0.001 0.000 0.287 72 V C 0.540 176.208 176.094 -0.711 0.000 1.015 72 V CA -0.680 61.232 62.300 -0.647 0.000 0.834 72 V CB 1.437 33.048 31.823 -0.354 0.000 1.001 72 V HN 0.857 nan 8.190 nan 0.000 0.428 73 G N 3.072 111.268 108.800 -1.007 0.000 2.358 73 G HA2 0.325 4.285 3.960 0.001 0.000 0.273 73 G HA3 0.325 4.285 3.960 0.001 0.000 0.273 73 G C -0.068 174.670 174.900 -0.269 0.000 1.215 73 G CA -0.155 44.346 45.100 -0.998 0.000 0.910 73 G HN 0.778 nan 8.290 nan 0.000 0.467 74 C N 3.009 122.302 119.300 -0.012 0.000 2.225 74 C HA 0.328 4.789 4.460 0.001 0.000 0.328 74 C C 1.145 176.341 174.990 0.343 0.000 1.187 74 C CA -0.687 58.418 59.018 0.145 0.000 1.665 74 C CB -0.958 26.823 27.740 0.068 0.000 2.253 74 C HN 0.769 nan 8.230 nan 0.000 0.497 75 T N 3.281 118.007 114.554 0.287 0.000 2.905 75 T HA 0.265 4.616 4.350 0.001 0.000 0.299 75 T C 0.993 175.667 174.700 -0.043 0.000 1.024 75 T CA 0.480 62.637 62.100 0.096 0.000 1.151 75 T CB 0.483 69.333 68.868 -0.031 0.000 0.987 75 T HN 0.906 nan 8.240 nan 0.000 0.535 76 G N 1.544 110.285 108.800 -0.097 0.000 2.588 76 G HA2 0.335 4.295 3.960 0.001 0.000 0.278 76 G HA3 0.335 4.295 3.960 0.001 0.000 0.278 76 G C 1.236 176.006 174.900 -0.217 0.000 1.307 76 G CA -0.059 44.984 45.100 -0.094 0.000 1.016 76 G HN 0.778 nan 8.290 nan 0.000 0.503 77 T N -2.759 111.731 114.554 -0.106 0.000 3.081 77 T HA 0.372 4.723 4.350 0.001 0.000 0.255 77 T C 1.343 176.055 174.700 0.021 0.000 1.113 77 T CA 0.727 62.794 62.100 -0.055 0.000 1.082 77 T CB -0.218 68.715 68.868 0.108 0.000 0.939 77 T HN 1.002 nan 8.240 nan 0.000 0.506 78 A N 1.142 123.956 122.820 -0.009 0.000 2.583 78 A HA 0.530 4.851 4.320 0.001 0.000 0.249 78 A C 1.799 179.411 177.584 0.047 0.000 1.035 78 A CA 0.358 52.416 52.037 0.035 0.000 0.777 78 A CB -0.458 18.542 19.000 -0.001 0.000 0.942 78 A HN 0.751 nan 8.150 nan 0.000 0.516 79 A N 2.837 125.726 122.820 0.115 0.000 2.172 79 A HA -0.105 4.216 4.320 0.001 0.000 0.216 79 A C 1.553 179.178 177.584 0.068 0.000 1.154 79 A CA 1.472 53.601 52.037 0.154 0.000 0.701 79 A CB -0.473 18.563 19.000 0.060 0.000 0.789 79 A HN 1.049 nan 8.150 nan 0.000 0.465 80 N N -0.340 118.360 118.700 -0.001 0.000 2.280 80 N HA 0.174 4.915 4.740 0.001 0.000 0.192 80 N C 0.792 176.271 175.510 -0.050 0.000 1.109 80 N CA 0.691 53.718 53.050 -0.038 0.000 0.855 80 N CB -0.476 37.961 38.487 -0.083 0.000 0.974 80 N HN 0.204 nan 8.380 nan 0.000 0.482 81 G N -1.328 107.434 108.800 -0.063 0.000 2.531 81 G HA2 0.628 4.588 3.960 0.001 0.000 0.253 81 G HA3 0.628 4.588 3.960 0.001 0.000 0.253 81 G C 0.214 175.065 174.900 -0.083 0.000 1.439 81 G CA -0.093 44.948 45.100 -0.098 0.000 1.056 81 G HN 0.599 nan 8.290 nan 0.000 0.555 82 G N -1.579 107.153 108.800 -0.114 0.000 2.292 82 G HA2 0.109 4.069 3.960 0.001 0.000 0.194 82 G HA3 0.109 4.069 3.960 0.001 0.000 0.194 82 G C -2.186 172.693 174.900 -0.035 0.000 1.329 82 G CA 0.276 45.332 45.100 -0.074 0.000 1.100 82 G HN 0.461 nan 8.290 nan 0.000 0.470 83 P HA 0.005 nan 4.420 nan 0.000 0.221 83 P C 1.306 178.584 177.300 -0.037 0.000 1.145 83 P CA 1.245 64.339 63.100 -0.010 0.000 0.795 83 P CB -0.104 31.571 31.700 -0.041 0.000 0.775 84 H N -0.891 118.153 119.070 -0.043 0.000 2.470 84 H HA -0.047 4.510 4.556 0.001 0.000 0.289 84 H C 1.948 177.213 175.328 -0.106 0.000 1.033 84 H CA 1.012 57.026 56.048 -0.055 0.000 1.331 84 H CB -0.025 29.701 29.762 -0.061 0.000 1.414 84 H HN 0.309 nan 8.280 nan 0.000 0.545 85 E N 0.599 120.748 120.200 -0.085 0.000 2.086 85 E HA -0.223 4.127 4.350 0.001 0.000 0.205 85 E C 0.657 177.038 176.600 -0.365 0.000 1.027 85 E CA 1.599 57.799 56.400 -0.333 0.000 0.830 85 E CB -0.070 29.224 29.700 -0.676 0.000 0.751 85 E HN 0.281 nan 8.360 nan 0.000 0.456 86 F N -0.236 119.743 119.950 0.048 0.000 2.660 86 F HA 0.126 4.654 4.527 0.001 0.000 0.302 86 F C 1.308 177.033 175.800 -0.125 0.000 1.103 86 F CA -0.315 57.669 58.000 -0.027 0.000 1.340 86 F CB 0.132 39.157 39.000 0.043 0.000 1.048 86 F HN 0.049 nan 8.300 nan 0.000 0.551 87 L N 0.215 121.473 121.223 0.057 0.000 1.970 87 L HA -0.203 4.138 4.340 0.001 0.000 0.212 87 L C 2.730 179.584 176.870 -0.027 0.000 1.071 87 L CA 1.738 56.583 54.840 0.008 0.000 0.751 87 L CB -0.988 41.083 42.059 0.020 0.000 0.889 87 L HN 0.121 nan 8.230 nan 0.000 0.432 88 R N -0.704 119.783 120.500 -0.021 0.000 2.083 88 R HA -0.206 4.134 4.340 0.001 0.000 0.237 88 R C 2.324 178.576 176.300 -0.080 0.000 1.137 88 R CA 1.674 57.746 56.100 -0.046 0.000 0.951 88 R CB -0.464 29.810 30.300 -0.043 0.000 0.851 88 R HN 0.248 nan 8.270 nan 0.000 0.434 89 L N 0.838 122.021 121.223 -0.067 0.000 2.017 89 L HA -0.171 4.170 4.340 0.001 0.000 0.208 89 L C 2.301 179.047 176.870 -0.207 0.000 1.073 89 L CA 2.428 57.204 54.840 -0.106 0.000 0.745 89 L CB -0.662 41.414 42.059 0.029 0.000 0.894 89 L HN 0.345 nan 8.230 nan 0.000 0.432 90 S N -2.452 113.094 115.700 -0.257 0.000 2.402 90 S HA -0.250 4.221 4.470 0.001 0.000 0.233 90 S C 1.911 176.455 174.600 -0.093 0.000 1.030 90 S CA 1.699 59.737 58.200 -0.271 0.000 1.003 90 S CB -1.421 61.560 63.200 -0.365 0.000 0.813 90 S HN 0.569 nan 8.310 nan 0.000 0.477 91 T N 2.357 116.841 114.554 -0.116 0.000 2.699 91 T HA -0.088 4.263 4.350 0.001 0.000 0.268 91 T C 1.914 176.540 174.700 -0.123 0.000 1.036 91 T CA 1.823 63.870 62.100 -0.089 0.000 1.147 91 T CB -0.670 68.148 68.868 -0.084 0.000 0.862 91 T HN 0.585 nan 8.240 nan 0.000 0.446 92 S N 0.319 115.866 115.700 -0.255 0.000 2.555 92 S HA 0.095 4.566 4.470 0.001 0.000 0.230 92 S C 1.108 175.480 174.600 -0.380 0.000 0.978 92 S CA 0.413 58.406 58.200 -0.345 0.000 0.934 92 S CB -0.259 62.657 63.200 -0.473 0.000 0.766 92 S HN 0.439 nan 8.310 nan 0.000 0.533 93 F N 1.100 121.031 119.950 -0.032 0.000 2.746 93 F HA 0.315 4.842 4.527 0.001 0.000 0.297 93 F C 1.085 176.895 175.800 0.016 0.000 1.113 93 F CA -0.597 57.411 58.000 0.012 0.000 1.367 93 F CB -0.316 38.717 39.000 0.055 0.000 1.111 93 F HN 0.062 nan 8.300 nan 0.000 0.590 94 Q N 1.749 121.627 119.800 0.129 0.000 2.263 94 Q HA -0.004 4.336 4.340 0.001 0.000 0.289 94 Q C 0.589 176.630 176.000 0.068 0.000 1.061 94 Q CA 0.706 56.561 55.803 0.086 0.000 0.927 94 Q CB 0.049 28.811 28.738 0.039 0.000 1.154 94 Q HN 0.263 nan 8.270 nan 0.000 0.378 95 E N 2.485 122.725 120.200 0.067 0.000 3.927 95 E HA -0.212 4.139 4.350 0.001 0.000 0.330 95 E C -0.114 176.524 176.600 0.063 0.000 0.751 95 E CA 1.332 57.762 56.400 0.050 0.000 1.254 95 E CB -1.035 28.684 29.700 0.031 0.000 1.643 95 E HN 0.836 nan 8.360 nan 0.000 0.430 96 E N -0.546 119.716 120.200 0.102 0.000 2.520 96 E HA 0.211 4.562 4.350 0.001 0.000 0.201 96 E C 0.629 177.301 176.600 0.120 0.000 0.894 96 E CA 0.401 56.874 56.400 0.122 0.000 1.161 96 E CB 0.750 30.559 29.700 0.182 0.000 1.137 96 E HN 0.035 nan 8.360 nan 0.000 0.510 97 R N 1.144 121.735 120.500 0.152 0.000 2.643 97 R HA 0.303 4.644 4.340 0.001 0.000 0.269 97 R C -1.166 175.167 176.300 0.055 0.000 1.037 97 R CA -0.656 55.483 56.100 0.065 0.000 0.894 97 R CB 1.353 31.652 30.300 -0.001 0.000 1.238 97 R HN -0.027 nan 8.270 nan 0.000 0.459 98 D N 1.465 121.863 120.400 -0.003 0.000 2.389 98 D HA 0.162 4.802 4.640 0.001 0.000 0.247 98 D C -0.681 175.602 176.300 -0.028 0.000 1.128 98 D CA 0.593 54.595 54.000 0.002 0.000 0.884 98 D CB 0.512 41.289 40.800 -0.038 0.000 1.194 98 D HN 0.231 nan 8.370 nan 0.000 0.441 99 F N 2.752 122.631 119.950 -0.118 0.000 2.499 99 F HA 0.375 4.903 4.527 0.001 0.000 0.333 99 F C -1.230 174.497 175.800 -0.123 0.000 1.138 99 F CA -0.797 57.090 58.000 -0.187 0.000 0.945 99 F CB 0.687 39.590 39.000 -0.161 0.000 1.181 99 F HN 0.104 nan 8.300 nan 0.000 0.435 100 L N 5.919 126.904 121.223 -0.397 0.000 2.317 100 L HA 0.780 5.121 4.340 0.001 0.000 0.281 100 L C -0.309 176.395 176.870 -0.276 0.000 1.024 100 L CA -1.007 53.712 54.840 -0.202 0.000 0.810 100 L CB 1.814 43.754 42.059 -0.198 0.000 1.240 100 L HN 0.710 nan 8.230 nan 0.000 0.427 101 A N 3.127 125.954 122.820 0.010 0.000 2.271 101 A HA 0.683 5.004 4.320 0.001 0.000 0.317 101 A C -0.476 177.148 177.584 0.067 0.000 1.245 101 A CA -0.578 51.527 52.037 0.113 0.000 0.857 101 A CB 1.241 20.471 19.000 0.384 0.000 1.175 101 A HN 0.520 nan 8.150 nan 0.000 0.512 102 V N 1.043 120.983 119.914 0.043 0.000 2.427 102 V HA 0.665 4.785 4.120 0.001 0.000 0.286 102 V C -2.859 173.272 176.094 0.062 0.000 1.034 102 V CA -2.440 59.877 62.300 0.028 0.000 0.893 102 V CB 1.047 32.860 31.823 -0.015 0.000 0.982 102 V HN 0.635 nan 8.190 nan 0.000 0.452 103 P HA 0.301 nan 4.420 nan 0.000 0.272 103 P C -0.799 176.525 177.300 0.040 0.000 1.223 103 P CA -0.353 62.770 63.100 0.038 0.000 0.784 103 P CB 0.624 32.353 31.700 0.048 0.000 0.923 104 L N 5.058 126.281 121.223 -0.001 0.000 2.264 104 L HA 0.462 4.803 4.340 0.001 0.000 0.289 104 L C -2.418 174.600 176.870 0.246 0.000 1.044 104 L CA -2.581 52.273 54.840 0.022 0.000 0.807 104 L CB 0.489 42.402 42.059 -0.243 0.000 1.192 104 L HN 0.236 nan 8.230 nan 0.000 0.425 105 P HA 0.263 nan 4.420 nan 0.000 0.262 105 P C 0.508 178.145 177.300 0.562 0.000 1.182 105 P CA 0.817 64.176 63.100 0.431 0.000 0.761 105 P CB 0.675 32.688 31.700 0.521 0.000 0.795 106 G N 1.441 110.485 108.800 0.406 0.000 2.231 106 G HA2 -0.198 3.762 3.960 0.001 0.000 0.206 106 G HA3 -0.198 3.762 3.960 0.001 0.000 0.206 106 G C -0.470 174.445 174.900 0.025 0.000 0.996 106 G CA -0.580 44.667 45.100 0.245 0.000 0.645 106 G HN 0.448 nan 8.290 nan 0.000 0.498 107 Y N 1.280 121.653 120.300 0.122 0.000 2.328 107 Y HA 0.492 5.043 4.550 0.001 0.000 0.337 107 Y C 1.409 177.342 175.900 0.056 0.000 1.008 107 Y CA 0.056 58.198 58.100 0.069 0.000 1.129 107 Y CB 1.435 39.920 38.460 0.041 0.000 1.185 107 Y HN 0.792 nan 8.280 nan 0.000 0.476 115 T N 0.606 115.176 114.554 0.026 0.000 13.540 115 T HA -0.279 4.072 4.350 0.001 0.000 0.419 115 T C 1.450 176.176 174.700 0.042 0.000 1.443 115 T CA 2.171 64.290 62.100 0.033 0.000 2.355 115 T CB -1.818 67.070 68.868 0.033 0.000 2.789 115 T HN 2.125 nan 8.240 nan 0.000 0.530 116 A N 3.527 126.375 122.820 0.046 0.000 2.561 116 A HA 0.437 4.758 4.320 0.001 0.000 0.251 116 A C 0.525 178.164 177.584 0.092 0.000 1.062 116 A CA 0.348 52.426 52.037 0.069 0.000 0.761 116 A CB -0.455 18.591 19.000 0.078 0.000 0.986 116 A HN 0.569 nan 8.150 nan 0.000 0.510 117 L N 2.868 124.179 121.223 0.146 0.000 2.456 117 L HA 0.146 4.486 4.340 0.001 0.000 0.272 117 L C 0.276 177.327 176.870 0.302 0.000 1.189 117 L CA -0.065 54.906 54.840 0.219 0.000 0.846 117 L CB 0.287 42.540 42.059 0.324 0.000 1.111 117 L HN 0.566 nan 8.230 nan 0.000 0.475 118 L N 4.786 126.080 121.223 0.118 0.000 2.334 118 L HA 0.407 4.747 4.340 0.001 0.000 0.277 118 L C -1.975 174.706 176.870 -0.315 0.000 1.075 118 L CA -1.998 52.836 54.840 -0.010 0.000 0.804 118 L CB 1.201 43.185 42.059 -0.125 0.000 1.174 118 L HN 0.377 nan 8.230 nan 0.000 0.438 119 P HA 0.009 nan 4.420 nan 0.000 0.271 119 P C 0.003 176.998 177.300 -0.509 0.000 1.216 119 P CA -0.145 62.290 63.100 -1.108 0.000 0.776 119 P CB 1.270 32.654 31.700 -0.527 0.000 0.881 120 A N 3.466 125.970 122.820 -0.527 0.000 1.902 120 A HA -0.107 4.214 4.320 0.001 0.000 0.217 120 A C 0.644 178.133 177.584 -0.160 0.000 1.181 120 A CA 1.856 53.747 52.037 -0.243 0.000 0.623 120 A CB -0.859 18.020 19.000 -0.202 0.000 0.818 120 A HN 0.746 nan 8.150 nan 0.000 0.443 121 D N -4.126 116.061 120.400 -0.355 0.000 2.596 121 D HA 0.359 4.999 4.640 0.001 0.000 0.262 121 D C 0.481 176.182 176.300 -0.998 0.000 1.210 121 D CA -0.734 52.815 54.000 -0.752 0.000 0.873 121 D CB 0.233 40.764 40.800 -0.447 0.000 1.408 121 D HN -0.102 nan 8.370 nan 0.000 0.441 122 L N 0.007 120.378 121.223 -1.421 0.000 2.017 122 L HA -0.153 4.187 4.340 0.001 0.000 0.208 122 L C 1.003 177.741 176.870 -0.221 0.000 1.073 122 L CA 1.826 56.247 54.840 -0.699 0.000 0.745 122 L CB -0.265 41.531 42.059 -0.438 0.000 0.894 122 L HN 0.472 nan 8.230 nan 0.000 0.432 123 D N -0.710 119.578 120.400 -0.187 0.000 2.158 123 D HA -0.183 4.458 4.640 0.001 0.000 0.197 123 D C 2.021 178.331 176.300 0.017 0.000 0.995 123 D CA 1.793 55.772 54.000 -0.035 0.000 0.846 123 D CB -0.179 40.605 40.800 -0.027 0.000 0.941 123 D HN 0.352 nan 8.370 nan 0.000 0.456 124 T N 0.478 115.013 114.554 -0.031 0.000 2.746 124 T HA -0.100 4.251 4.350 0.001 0.000 0.267 124 T C 2.027 176.874 174.700 0.245 0.000 1.039 124 T CA 1.490 63.640 62.100 0.083 0.000 1.142 124 T CB -0.264 68.599 68.868 -0.009 0.000 0.866 124 T HN 0.211 nan 8.240 nan 0.000 0.444 125 A N 1.297 124.242 122.820 0.207 0.000 1.898 125 A HA 0.015 4.335 4.320 0.001 0.000 0.216 125 A C 2.190 179.936 177.584 0.270 0.000 1.181 125 A CA 1.077 53.341 52.037 0.378 0.000 0.620 125 A CB -0.773 18.488 19.000 0.435 0.000 0.819 125 A HN 0.318 nan 8.150 nan 0.000 0.442 126 L N 0.354 121.694 121.223 0.195 0.000 2.042 126 L HA -0.176 4.165 4.340 0.001 0.000 0.210 126 L C 1.869 178.812 176.870 0.122 0.000 1.076 126 L CA 2.016 56.945 54.840 0.149 0.000 0.749 126 L CB -1.024 41.115 42.059 0.134 0.000 0.893 126 L HN 0.352 nan 8.230 nan 0.000 0.432 127 D N -0.768 119.732 120.400 0.167 0.000 2.144 127 D HA -0.125 4.516 4.640 0.001 0.000 0.199 127 D C 2.205 178.571 176.300 0.110 0.000 0.984 127 D CA 1.383 55.507 54.000 0.207 0.000 0.834 127 D CB 0.004 40.940 40.800 0.227 0.000 0.955 127 D HN 0.325 nan 8.370 nan 0.000 0.465 128 A N 0.749 123.643 122.820 0.124 0.000 1.902 128 A HA -0.225 4.096 4.320 0.001 0.000 0.217 128 A C 2.133 179.730 177.584 0.022 0.000 1.181 128 A CA 1.403 53.478 52.037 0.064 0.000 0.623 128 A CB -0.578 18.462 19.000 0.066 0.000 0.818 128 A HN 0.211 nan 8.150 nan 0.000 0.443 129 Q N -0.742 119.082 119.800 0.041 0.000 2.079 129 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 129 Q C 2.479 178.434 176.000 -0.074 0.000 0.974 129 Q CA 1.230 57.034 55.803 0.002 0.000 0.840 129 Q CB -0.387 28.371 28.738 0.033 0.000 0.898 129 Q HN 0.684 nan 8.270 nan 0.000 0.430 130 A N 1.503 124.238 122.820 -0.142 0.000 1.865 130 A HA -0.268 4.053 4.320 0.001 0.000 0.217 130 A C 2.047 179.465 177.584 -0.277 0.000 1.191 130 A CA 1.769 53.614 52.037 -0.321 0.000 0.623 130 A CB -0.645 17.899 19.000 -0.760 0.000 0.826 130 A HN 0.263 nan 8.150 nan 0.000 0.444 131 R N -0.495 119.886 120.500 -0.199 0.000 2.083 131 R HA -0.152 4.189 4.340 0.001 0.000 0.237 131 R C 2.310 178.565 176.300 -0.075 0.000 1.137 131 R CA 1.633 57.675 56.100 -0.096 0.000 0.951 131 R CB -0.435 29.852 30.300 -0.022 0.000 0.851 131 R HN 0.464 nan 8.270 nan 0.000 0.434 132 A N 0.787 123.567 122.820 -0.067 0.000 1.902 132 A HA -0.121 4.200 4.320 0.001 0.000 0.217 132 A C 2.147 179.691 177.584 -0.067 0.000 1.181 132 A CA 1.384 53.389 52.037 -0.054 0.000 0.623 132 A CB -0.428 18.548 19.000 -0.040 0.000 0.818 132 A HN 0.368 nan 8.150 nan 0.000 0.443 133 I N -0.362 120.156 120.570 -0.088 0.000 2.252 133 I HA -0.226 3.945 4.170 0.001 0.000 0.245 133 I C 2.283 178.342 176.117 -0.097 0.000 1.102 133 I CA 0.989 62.229 61.300 -0.099 0.000 1.385 133 I CB -0.306 37.623 38.000 -0.118 0.000 1.064 133 I HN 0.268 nan 8.210 nan 0.000 0.414 134 L N 0.257 121.418 121.223 -0.103 0.000 2.141 134 L HA -0.182 4.158 4.340 0.001 0.000 0.209 134 L C 2.754 179.586 176.870 -0.062 0.000 1.094 134 L CA 1.139 55.928 54.840 -0.084 0.000 0.763 134 L CB -0.578 41.431 42.059 -0.084 0.000 0.908 134 L HN 0.252 nan 8.230 nan 0.000 0.437 135 R N 0.440 120.906 120.500 -0.057 0.000 2.092 135 R HA -0.129 4.212 4.340 0.001 0.000 0.231 135 R C 2.260 178.533 176.300 -0.044 0.000 1.119 135 R CA 1.355 57.429 56.100 -0.043 0.000 0.970 135 R CB -0.110 30.168 30.300 -0.036 0.000 0.864 135 R HN 0.314 nan 8.270 nan 0.000 0.440 136 A N 0.345 123.133 122.820 -0.053 0.000 1.970 136 A HA 0.089 4.409 4.320 0.001 0.000 0.216 136 A C 2.197 179.745 177.584 -0.060 0.000 1.170 136 A CA 1.125 53.130 52.037 -0.053 0.000 0.645 136 A CB -0.349 18.616 19.000 -0.058 0.000 0.816 136 A HN 0.482 nan 8.150 nan 0.000 0.447 137 A N -1.284 121.493 122.820 -0.071 0.000 2.014 137 A HA 0.393 4.714 4.320 0.001 0.000 0.218 137 A C 2.017 179.564 177.584 -0.062 0.000 1.163 137 A CA 1.662 53.653 52.037 -0.077 0.000 0.652 137 A CB -1.058 17.887 19.000 -0.091 0.000 0.808 137 A HN 1.927 nan 8.150 nan 0.000 0.449 138 G N 0.492 109.260 108.800 -0.053 0.000 2.536 138 G HA2 -0.380 3.581 3.960 0.001 0.000 0.280 138 G HA3 -0.380 3.581 3.960 0.001 0.000 0.280 138 G C 0.481 175.354 174.900 -0.044 0.000 1.152 138 G CA 0.741 45.815 45.100 -0.043 0.000 0.970 138 G HN 0.911 nan 8.290 nan 0.000 0.549 139 D N 1.617 121.992 120.400 -0.042 0.000 2.369 139 D HA 0.492 5.133 4.640 0.001 0.000 0.211 139 D C 1.117 177.388 176.300 -0.049 0.000 1.077 139 D CA 0.943 54.918 54.000 -0.042 0.000 0.842 139 D CB -0.144 40.635 40.800 -0.035 0.000 0.947 139 D HN 1.105 nan 8.370 nan 0.000 0.509 140 A N 1.658 124.444 122.820 -0.056 0.000 2.401 140 A HA 0.476 4.797 4.320 0.001 0.000 0.259 140 A C -2.350 175.188 177.584 -0.075 0.000 1.103 140 A CA -0.996 51.002 52.037 -0.064 0.000 0.789 140 A CB 0.086 19.044 19.000 -0.068 0.000 1.035 140 A HN 0.026 nan 8.150 nan 0.000 0.491 141 P HA 0.323 nan 4.420 nan 0.000 0.272 141 P C -0.789 176.449 177.300 -0.104 0.000 1.230 141 P CA -0.165 62.883 63.100 -0.088 0.000 0.788 141 P CB 0.715 32.360 31.700 -0.092 0.000 0.949 142 V N 2.320 122.170 119.914 -0.107 0.000 2.680 142 V HA 0.434 4.554 4.120 0.001 0.000 0.309 142 V C -0.358 175.664 176.094 -0.120 0.000 1.052 142 V CA -0.678 61.545 62.300 -0.128 0.000 0.908 142 V CB 2.268 34.014 31.823 -0.129 0.000 1.001 142 V HN 0.325 nan 8.190 nan 0.000 0.431 143 V N 6.462 126.291 119.914 -0.141 0.000 2.407 143 V HA 0.571 4.692 4.120 0.001 0.000 0.291 143 V C -0.912 175.096 176.094 -0.144 0.000 1.018 143 V CA -0.508 61.735 62.300 -0.096 0.000 0.842 143 V CB 1.441 33.229 31.823 -0.058 0.000 0.996 143 V HN 0.668 nan 8.190 nan 0.000 0.426 144 L N 7.075 128.234 121.223 -0.107 0.000 2.371 144 L HA 0.587 4.928 4.340 0.001 0.000 0.272 144 L C -0.205 176.588 176.870 -0.128 0.000 1.124 144 L CA 0.336 55.092 54.840 -0.140 0.000 0.816 144 L CB 1.261 43.264 42.059 -0.093 0.000 1.129 144 L HN 0.736 nan 8.230 nan 0.000 0.448 145 L N 1.978 123.095 121.223 -0.177 0.000 2.436 145 L HA 0.916 5.256 4.340 0.001 0.000 0.268 145 L C -0.481 176.371 176.870 -0.029 0.000 0.974 145 L CA -0.020 54.752 54.840 -0.114 0.000 0.826 145 L CB 1.973 43.949 42.059 -0.138 0.000 1.291 145 L HN 0.644 nan 8.230 nan 0.000 0.406 146 G N 0.966 109.815 108.800 0.082 0.000 2.690 146 G HA2 0.454 4.415 3.960 0.001 0.000 0.293 146 G HA3 0.454 4.415 3.960 0.001 0.000 0.293 146 G C -2.391 172.673 174.900 0.272 0.000 1.399 146 G CA -0.526 44.709 45.100 0.226 0.000 0.890 146 G HN 0.736 nan 8.290 nan 0.000 0.485 147 H N 0.494 119.686 119.070 0.205 0.000 2.505 147 H HA 0.688 5.245 4.556 0.001 0.000 0.338 147 H C 0.840 176.247 175.328 0.132 0.000 1.057 147 H CA 0.754 56.885 56.048 0.138 0.000 1.202 147 H CB 1.516 31.356 29.762 0.131 0.000 1.466 147 H HN 0.915 nan 8.280 nan 0.000 0.499 148 S N 2.728 118.358 115.700 -0.117 0.000 4.139 148 S HA -0.324 4.147 4.470 0.001 0.000 0.603 148 S C 2.048 176.714 174.600 0.111 0.000 1.897 148 S CA 2.263 60.460 58.200 -0.005 0.000 4.241 148 S CB -1.591 61.504 63.200 -0.175 0.000 0.221 148 S HN 1.193 nan 8.310 nan 0.000 0.488 149 G N 0.843 109.713 108.800 0.117 0.000 2.442 149 G HA2 0.017 3.978 3.960 0.001 0.000 0.219 149 G HA3 0.017 3.978 3.960 0.001 0.000 0.219 149 G C 1.578 176.553 174.900 0.125 0.000 1.141 149 G CA 1.332 46.520 45.100 0.148 0.000 0.763 149 G HN 1.390 nan 8.290 nan 0.000 0.554 150 G N 0.802 109.660 108.800 0.096 0.000 2.448 150 G HA2 0.098 4.059 3.960 0.001 0.000 0.219 150 G HA3 0.098 4.059 3.960 0.001 0.000 0.219 150 G C 1.946 176.922 174.900 0.126 0.000 1.127 150 G CA 1.398 46.569 45.100 0.119 0.000 0.766 150 G HN 0.637 nan 8.290 nan 0.000 0.552 151 A N 0.679 123.565 122.820 0.111 0.000 1.897 151 A HA 0.156 4.477 4.320 0.001 0.000 0.215 151 A C 2.400 180.006 177.584 0.035 0.000 1.181 151 A CA 1.029 53.091 52.037 0.043 0.000 0.620 151 A CB -0.344 18.666 19.000 0.017 0.000 0.821 151 A HN 0.335 nan 8.150 nan 0.000 0.443 152 L N -0.673 120.629 121.223 0.132 0.000 2.046 152 L HA -0.185 4.155 4.340 0.001 0.000 0.208 152 L C 2.565 179.570 176.870 0.224 0.000 1.077 152 L CA 1.137 56.112 54.840 0.225 0.000 0.747 152 L CB -0.690 41.529 42.059 0.267 0.000 0.896 152 L HN 0.351 nan 8.230 nan 0.000 0.432 153 L N -0.225 121.108 121.223 0.182 0.000 2.083 153 L HA -0.195 4.145 4.340 0.001 0.000 0.209 153 L C 2.898 179.845 176.870 0.128 0.000 1.083 153 L CA 1.106 56.049 54.840 0.171 0.000 0.752 153 L CB -0.671 41.470 42.059 0.137 0.000 0.899 153 L HN 0.245 nan 8.230 nan 0.000 0.433 154 A N -0.893 121.981 122.820 0.089 0.000 1.902 154 A HA -0.285 4.036 4.320 0.001 0.000 0.217 154 A C 2.313 179.919 177.584 0.036 0.000 1.181 154 A CA 1.815 53.874 52.037 0.036 0.000 0.623 154 A CB -0.882 18.115 19.000 -0.005 0.000 0.818 154 A HN 0.533 nan 8.150 nan 0.000 0.443 155 H N -0.365 118.703 119.070 -0.003 0.000 2.357 155 H HA -0.070 4.487 4.556 0.001 0.000 0.301 155 H C 1.680 177.111 175.328 0.171 0.000 1.082 155 H CA 1.645 57.726 56.048 0.055 0.000 1.342 155 H CB 0.018 29.818 29.762 0.063 0.000 1.389 155 H HN 0.396 nan 8.280 nan 0.000 0.511 156 E N 0.905 121.207 120.200 0.170 0.000 2.110 156 E HA -0.132 4.218 4.350 0.001 0.000 0.193 156 E C 2.477 179.141 176.600 0.107 0.000 0.988 156 E CA 0.458 56.954 56.400 0.161 0.000 0.804 156 E CB -0.495 29.337 29.700 0.220 0.000 0.745 156 E HN 0.368 nan 8.360 nan 0.000 0.458 157 L N 0.962 122.230 121.223 0.075 0.000 2.046 157 L HA -0.063 4.277 4.340 0.001 0.000 0.208 157 L C 2.172 179.045 176.870 0.005 0.000 1.077 157 L CA 2.061 56.930 54.840 0.048 0.000 0.747 157 L CB -0.927 41.148 42.059 0.027 0.000 0.896 157 L HN 0.042 nan 8.230 nan 0.000 0.432 158 A N -0.882 121.913 122.820 -0.042 0.000 1.883 158 A HA -0.293 4.028 4.320 0.001 0.000 0.217 158 A C 2.331 179.886 177.584 -0.048 0.000 1.186 158 A CA 2.014 54.013 52.037 -0.064 0.000 0.624 158 A CB -1.275 17.672 19.000 -0.089 0.000 0.822 158 A HN 0.564 nan 8.150 nan 0.000 0.444 159 F N 0.344 120.171 119.950 -0.205 0.000 2.134 159 F HA -0.169 4.359 4.527 0.001 0.000 0.299 159 F C 2.347 178.133 175.800 -0.023 0.000 1.097 159 F CA 2.146 60.075 58.000 -0.117 0.000 1.264 159 F CB -0.080 38.845 39.000 -0.125 0.000 1.001 159 F HN 0.195 nan 8.300 nan 0.000 0.479 160 R N 0.443 120.976 120.500 0.054 0.000 2.081 160 R HA -0.132 4.208 4.340 0.001 0.000 0.235 160 R C 1.996 178.324 176.300 0.048 0.000 1.131 160 R CA 1.444 57.568 56.100 0.040 0.000 0.960 160 R CB -1.068 29.321 30.300 0.149 0.000 0.856 160 R HN 0.339 nan 8.270 nan 0.000 0.436 161 L N 1.042 122.285 121.223 0.034 0.000 2.042 161 L HA -0.122 4.218 4.340 0.001 0.000 0.210 161 L C 2.225 179.093 176.870 -0.004 0.000 1.076 161 L CA 2.100 56.967 54.840 0.044 0.000 0.749 161 L CB -0.934 41.098 42.059 -0.044 0.000 0.893 161 L HN 0.400 nan 8.230 nan 0.000 0.432 162 E N -1.144 118.983 120.200 -0.123 0.000 2.046 162 E HA -0.248 4.102 4.350 0.001 0.000 0.190 162 E C 2.305 178.761 176.600 -0.240 0.000 0.982 162 E CA 0.750 57.048 56.400 -0.171 0.000 0.800 162 E CB 0.074 29.652 29.700 -0.203 0.000 0.756 162 E HN 0.144 nan 8.360 nan 0.000 0.449 163 R N -0.090 120.160 120.500 -0.416 0.000 2.119 163 R HA 0.085 4.425 4.340 0.001 0.000 0.222 163 R C 1.338 177.500 176.300 -0.230 0.000 1.088 163 R CA 1.481 57.344 56.100 -0.395 0.000 0.984 163 R CB -0.033 29.860 30.300 -0.678 0.000 0.884 163 R HN 0.164 nan 8.270 nan 0.000 0.447 164 A N -1.778 120.918 122.820 -0.205 0.000 2.469 164 A HA 0.225 4.546 4.320 0.001 0.000 0.245 164 A C 0.376 177.659 177.584 -0.500 0.000 1.221 164 A CA -0.153 51.710 52.037 -0.291 0.000 0.946 164 A CB 0.083 18.908 19.000 -0.290 0.000 1.049 164 A HN 0.365 nan 8.150 nan 0.000 0.529 165 H N -1.006 118.014 119.070 -0.083 0.000 2.916 165 H HA 0.208 4.765 4.556 0.001 0.000 0.262 165 H C 1.376 176.665 175.328 -0.065 0.000 1.178 165 H CA 0.231 56.242 56.048 -0.063 0.000 1.090 165 H CB 0.497 30.226 29.762 -0.056 0.000 1.657 165 H HN 0.543 nan 8.280 nan 0.000 0.601 166 G N 1.944 110.734 108.800 -0.017 0.000 2.361 166 G HA2 -0.223 3.737 3.960 0.001 0.000 0.294 166 G HA3 -0.223 3.737 3.960 0.001 0.000 0.294 166 G C 0.296 175.186 174.900 -0.016 0.000 1.004 166 G CA 0.623 45.705 45.100 -0.030 0.000 0.870 166 G HN 0.614 nan 8.290 nan 0.000 0.510 167 A N 0.159 122.974 122.820 -0.008 0.000 3.156 167 A HA 0.712 5.033 4.320 0.001 0.000 0.311 167 A C -1.892 175.671 177.584 -0.036 0.000 1.129 167 A CA -0.727 51.298 52.037 -0.020 0.000 0.809 167 A CB 1.661 20.653 19.000 -0.013 0.000 1.257 167 A HN 0.237 nan 8.150 nan 0.000 0.491 168 P HA 0.255 nan 4.420 nan 0.000 0.269 168 P C -2.553 174.721 177.300 -0.043 0.000 1.209 168 P CA -0.578 62.495 63.100 -0.044 0.000 0.776 168 P CB 0.430 32.109 31.700 -0.034 0.000 0.876 169 P HA 0.082 nan 4.420 nan 0.000 0.274 169 P C 0.483 177.756 177.300 -0.045 0.000 1.256 169 P CA -0.252 62.816 63.100 -0.052 0.000 0.795 169 P CB 0.513 32.182 31.700 -0.053 0.000 1.038 170 A N 0.428 123.208 122.820 -0.065 0.000 2.119 170 A HA 0.362 4.683 4.320 0.001 0.000 0.217 170 A C 1.089 178.626 177.584 -0.079 0.000 1.153 170 A CA 1.479 53.465 52.037 -0.087 0.000 0.692 170 A CB -0.876 18.050 19.000 -0.123 0.000 0.799 170 A HN 0.796 nan 8.150 nan 0.000 0.458 171 G N -1.793 107.001 108.800 -0.010 0.000 2.451 171 G HA2 0.496 4.457 3.960 0.001 0.000 0.292 171 G HA3 0.496 4.457 3.960 0.001 0.000 0.292 171 G C -1.558 173.443 174.900 0.167 0.000 1.427 171 G CA -0.629 44.554 45.100 0.138 0.000 0.792 171 G HN 0.278 nan 8.290 nan 0.000 0.498 172 I N 0.050 120.759 120.570 0.231 0.000 2.534 172 I HA 0.438 4.608 4.170 0.001 0.000 0.288 172 I C -0.630 175.415 176.117 -0.120 0.000 1.077 172 I CA -1.139 60.177 61.300 0.027 0.000 1.051 172 I CB 2.430 40.407 38.000 -0.040 0.000 1.234 172 I HN 0.228 nan 8.210 nan 0.000 0.425 173 V N 6.891 126.722 119.914 -0.138 0.000 2.328 173 V HA 0.393 4.513 4.120 0.001 0.000 0.278 173 V C -0.025 175.945 176.094 -0.207 0.000 1.021 173 V CA -0.410 61.745 62.300 -0.241 0.000 0.838 173 V CB 1.391 33.150 31.823 -0.107 0.000 0.999 173 V HN 0.460 nan 8.190 nan 0.000 0.447 174 L N 5.965 127.011 121.223 -0.296 0.000 2.277 174 L HA 0.490 4.831 4.340 0.001 0.000 0.284 174 L C -0.405 176.386 176.870 -0.132 0.000 1.028 174 L CA -0.628 54.056 54.840 -0.260 0.000 0.835 174 L CB 1.556 43.306 42.059 -0.515 0.000 1.215 174 L HN 0.356 nan 8.230 nan 0.000 0.425 175 V N 2.412 122.331 119.914 0.009 0.000 2.353 175 V HA 0.110 4.231 4.120 0.001 0.000 0.264 175 V C 0.078 176.302 176.094 0.216 0.000 1.049 175 V CA -0.196 62.167 62.300 0.107 0.000 0.896 175 V CB 0.636 32.559 31.823 0.166 0.000 1.025 175 V HN 0.820 nan 8.190 nan 0.000 0.475 176 D N 3.500 123.980 120.400 0.133 0.000 2.705 176 D HA -0.114 4.527 4.640 0.001 0.000 0.240 176 D C -2.203 174.195 176.300 0.164 0.000 1.137 176 D CA 0.468 54.577 54.000 0.181 0.000 0.677 176 D CB -0.045 40.994 40.800 0.398 0.000 1.049 176 D HN 0.507 nan 8.370 nan 0.000 0.427 177 P HA 0.162 nan 4.420 nan 0.000 0.284 177 P C -0.771 176.513 177.300 -0.027 0.000 1.253 177 P CA -0.219 62.942 63.100 0.103 0.000 0.800 177 P CB 0.469 32.232 31.700 0.106 0.000 0.961 178 Y N 3.222 123.646 120.300 0.205 0.000 2.748 178 Y HA 0.271 4.822 4.550 0.001 0.000 0.359 178 Y C -1.760 174.250 175.900 0.183 0.000 1.030 178 Y CA -2.151 56.048 58.100 0.165 0.000 1.169 178 Y CB 1.182 39.691 38.460 0.082 0.000 1.127 178 Y HN 0.303 nan 8.280 nan 0.000 0.644 179 P HA 0.145 nan 4.420 nan 0.000 0.274 179 P C -2.715 174.702 177.300 0.194 0.000 1.237 179 P CA -1.743 61.488 63.100 0.218 0.000 0.793 179 P CB 0.791 32.532 31.700 0.069 0.000 0.977 180 P HA -0.006 nan 4.420 nan 0.000 0.263 180 P C 1.091 178.450 177.300 0.098 0.000 1.175 180 P CA 1.760 64.919 63.100 0.100 0.000 0.761 180 P CB -0.320 31.419 31.700 0.064 0.000 0.794 181 G N 2.371 111.186 108.800 0.025 0.000 2.217 181 G HA2 -0.255 3.705 3.960 0.001 0.000 0.246 181 G HA3 -0.255 3.705 3.960 0.001 0.000 0.246 181 G C 0.378 175.059 174.900 -0.364 0.000 0.990 181 G CA 0.091 45.113 45.100 -0.130 0.000 0.627 181 G HN 0.670 nan 8.290 nan 0.000 0.522 182 H N -0.243 118.811 119.070 -0.027 0.000 2.777 182 H HA 0.341 4.898 4.556 0.001 0.000 0.244 182 H C 1.521 176.926 175.328 0.129 0.000 1.185 182 H CA 0.418 56.456 56.048 -0.016 0.000 0.945 182 H CB 0.377 30.081 29.762 -0.096 0.000 1.994 182 H HN 0.579 nan 8.280 nan 0.000 0.638 183 Q N -0.143 119.762 119.800 0.175 0.000 2.220 183 Q HA 0.115 4.456 4.340 0.001 0.000 0.205 183 Q C 1.145 177.138 176.000 -0.012 0.000 0.865 183 Q CA -0.010 55.881 55.803 0.146 0.000 0.960 183 Q CB 0.871 29.685 28.738 0.128 0.000 1.097 183 Q HN 0.457 nan 8.270 nan 0.000 0.493 184 E N 1.939 122.140 120.200 0.002 0.000 2.058 184 E HA -0.165 4.186 4.350 0.001 0.000 0.194 184 E C -0.801 175.714 176.600 -0.141 0.000 0.997 184 E CA 1.347 57.737 56.400 -0.016 0.000 0.801 184 E CB -0.366 29.379 29.700 0.075 0.000 0.746 184 E HN 0.302 nan 8.360 nan 0.000 0.450 185 P HA -0.151 nan 4.420 nan 0.000 0.215 185 P C 1.384 178.065 177.300 -1.031 0.000 1.157 185 P CA 0.987 63.505 63.100 -0.971 0.000 0.868 185 P CB -0.011 31.031 31.700 -1.096 0.000 0.788 186 I N -0.509 119.565 120.570 -0.827 0.000 2.676 186 I HA -0.153 4.018 4.170 0.001 0.000 0.259 186 I C 1.833 177.775 176.117 -0.292 0.000 1.194 186 I CA 1.431 62.360 61.300 -0.619 0.000 1.473 186 I CB -0.649 36.875 38.000 -0.793 0.000 1.096 186 I HN -0.064 nan 8.210 nan 0.000 0.443 187 E N -0.894 119.174 120.200 -0.220 0.000 2.122 187 E HA -0.090 4.260 4.350 0.001 0.000 0.190 187 E C 2.273 178.837 176.600 -0.059 0.000 0.977 187 E CA 0.953 57.306 56.400 -0.077 0.000 0.820 187 E CB -0.054 29.632 29.700 -0.024 0.000 0.770 187 E HN 0.277 nan 8.360 nan 0.000 0.462 188 V N 0.712 120.547 119.914 -0.132 0.000 2.407 188 V HA -0.182 3.939 4.120 0.001 0.000 0.248 188 V C 1.200 177.323 176.094 0.048 0.000 1.055 188 V CA 1.159 63.416 62.300 -0.072 0.000 1.049 188 V CB -0.297 31.459 31.823 -0.113 0.000 0.662 188 V HN 0.427 nan 8.190 nan 0.000 0.455 189 W N 0.455 121.720 121.300 -0.059 0.000 3.391 189 W HA 0.250 4.911 4.660 0.001 0.000 0.372 189 W C 2.291 178.712 176.519 -0.163 0.000 1.171 189 W CA 0.170 57.448 57.345 -0.111 0.000 1.862 189 W CB -1.356 27.990 29.460 -0.190 0.000 1.048 189 W HN 0.479 nan 8.180 nan 0.000 0.726 190 S N 0.316 116.024 115.700 0.012 0.000 2.383 190 S HA -0.279 4.192 4.470 0.001 0.000 0.229 190 S C 1.978 176.464 174.600 -0.191 0.000 1.030 190 S CA 1.252 59.330 58.200 -0.202 0.000 1.002 190 S CB -0.389 62.768 63.200 -0.072 0.000 0.829 190 S HN 0.363 nan 8.310 nan 0.000 0.467 191 R N 1.612 122.117 120.500 0.008 0.000 2.083 191 R HA -0.148 4.192 4.340 0.001 0.000 0.237 191 R C 2.626 178.947 176.300 0.035 0.000 1.137 191 R CA 1.896 58.022 56.100 0.043 0.000 0.951 191 R CB -0.357 29.980 30.300 0.062 0.000 0.851 191 R HN 0.665 nan 8.270 nan 0.000 0.434 192 Q N 0.478 120.307 119.800 0.048 0.000 2.224 192 Q HA -0.153 4.187 4.340 0.001 0.000 0.203 192 Q C 2.258 178.375 176.000 0.196 0.000 0.970 192 Q CA 1.082 56.940 55.803 0.092 0.000 0.865 192 Q CB -0.372 28.391 28.738 0.042 0.000 0.922 192 Q HN 0.445 nan 8.270 nan 0.000 0.445 193 L N 0.639 121.920 121.223 0.097 0.000 2.027 193 L HA -0.080 4.260 4.340 0.001 0.000 0.206 193 L C 2.520 179.485 176.870 0.159 0.000 1.074 193 L CA 1.374 56.320 54.840 0.177 0.000 0.745 193 L CB -1.055 40.889 42.059 -0.190 0.000 0.898 193 L HN 0.328 nan 8.230 nan 0.000 0.433 194 G N -0.431 108.414 108.800 0.075 0.000 2.418 194 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 194 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 194 G C 1.430 176.460 174.900 0.218 0.000 1.158 194 G CA 0.476 45.745 45.100 0.282 0.000 0.771 194 G HN 0.396 nan 8.290 nan 0.000 0.545 195 E N 0.082 120.369 120.200 0.145 0.000 2.150 195 E HA -0.026 4.324 4.350 0.001 0.000 0.193 195 E C 2.728 179.387 176.600 0.099 0.000 0.985 195 E CA 0.496 56.973 56.400 0.127 0.000 0.814 195 E CB -0.208 29.529 29.700 0.063 0.000 0.752 195 E HN 0.405 nan 8.360 nan 0.000 0.466 196 G N 1.087 109.915 108.800 0.046 0.000 2.408 196 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 196 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 196 G C 1.555 176.355 174.900 -0.166 0.000 1.150 196 G CA 0.281 45.272 45.100 -0.182 0.000 0.776 196 G HN 0.085 nan 8.290 nan 0.000 0.542 197 L N -0.880 120.323 121.223 -0.033 0.000 2.017 197 L HA 0.005 4.345 4.340 0.001 0.000 0.208 197 L C 2.689 179.471 176.870 -0.145 0.000 1.073 197 L CA 1.009 55.807 54.840 -0.070 0.000 0.745 197 L CB -0.379 41.700 42.059 0.034 0.000 0.894 197 L HN 0.172 nan 8.230 nan 0.000 0.432 198 F N -0.306 119.649 119.950 0.009 0.000 2.206 198 F HA -0.086 4.441 4.527 0.001 0.000 0.298 198 F C 2.436 178.213 175.800 -0.038 0.000 1.090 198 F CA 0.914 58.910 58.000 -0.008 0.000 1.323 198 F CB -0.467 38.514 39.000 -0.032 0.000 1.028 198 F HN -0.028 nan 8.300 nan 0.000 0.492 199 A N -0.335 122.551 122.820 0.109 0.000 2.255 199 A HA 0.268 4.589 4.320 0.001 0.000 0.206 199 A C 1.942 179.497 177.584 -0.049 0.000 1.193 199 A CA 1.162 53.211 52.037 0.019 0.000 0.794 199 A CB -1.233 17.762 19.000 -0.007 0.000 0.794 199 A HN 0.393 nan 8.150 nan 0.000 0.481 200 G N -0.233 108.524 108.800 -0.071 0.000 3.651 200 G HA2 0.276 4.236 3.960 0.001 0.000 0.267 200 G HA3 0.276 4.236 3.960 0.001 0.000 0.267 200 G C 0.084 174.919 174.900 -0.107 0.000 1.009 200 G CA 0.089 45.119 45.100 -0.117 0.000 0.866 200 G HN 0.668 nan 8.290 nan 0.000 0.488 201 E N 0.555 120.712 120.200 -0.071 0.000 2.331 201 E HA 0.381 4.731 4.350 0.001 0.000 0.272 201 E C 0.327 176.889 176.600 -0.063 0.000 1.036 201 E CA -0.634 55.726 56.400 -0.065 0.000 0.864 201 E CB 1.463 31.142 29.700 -0.036 0.000 1.035 201 E HN 0.106 nan 8.360 nan 0.000 0.408 202 L N 1.122 122.296 121.223 -0.083 0.000 2.640 202 L HA 0.192 4.533 4.340 0.001 0.000 0.230 202 L C 0.321 177.173 176.870 -0.030 0.000 1.123 202 L CA 0.042 54.832 54.840 -0.085 0.000 0.900 202 L CB -0.537 41.425 42.059 -0.161 0.000 1.146 202 L HN 0.734 nan 8.230 nan 0.000 0.484 203 E N -1.126 119.067 120.200 -0.011 0.000 2.396 203 E HA 0.333 4.684 4.350 0.001 0.000 0.280 203 E C -2.973 173.644 176.600 0.028 0.000 1.065 203 E CA -1.877 54.533 56.400 0.016 0.000 0.831 203 E CB 1.084 30.798 29.700 0.023 0.000 1.272 203 E HN -0.292 nan 8.360 nan 0.000 0.443 204 P HA 0.008 nan 4.420 nan 0.000 0.267 204 P C -0.221 177.113 177.300 0.056 0.000 1.205 204 P CA 0.179 63.322 63.100 0.072 0.000 0.765 204 P CB 0.451 32.206 31.700 0.092 0.000 0.828 205 M N 2.198 121.819 119.600 0.035 0.000 2.327 205 M HA 0.022 4.502 4.480 0.001 0.000 0.353 205 M C 1.194 177.530 176.300 0.060 0.000 1.539 205 M CA 0.442 55.755 55.300 0.022 0.000 1.039 205 M CB -0.210 32.368 32.600 -0.037 0.000 1.967 205 M HN 0.392 nan 8.290 nan 0.000 0.459 206 S N 1.490 117.222 115.700 0.054 0.000 2.585 206 S HA 0.083 4.554 4.470 0.001 0.000 0.273 206 S C 0.463 175.091 174.600 0.046 0.000 1.339 206 S CA -0.770 57.465 58.200 0.058 0.000 1.028 206 S CB 0.931 64.159 63.200 0.045 0.000 0.906 206 S HN 0.646 nan 8.310 nan 0.000 0.528 207 D N 1.947 122.393 120.400 0.075 0.000 2.178 207 D HA -0.021 4.620 4.640 0.001 0.000 0.201 207 D C 2.158 178.395 176.300 -0.105 0.000 0.980 207 D CA 1.654 55.687 54.000 0.055 0.000 0.842 207 D CB -0.719 40.207 40.800 0.210 0.000 0.948 207 D HN 0.725 nan 8.370 nan 0.000 0.472 208 A N 0.707 123.487 122.820 -0.066 0.000 1.902 208 A HA -0.184 4.137 4.320 0.001 0.000 0.217 208 A C 2.162 179.637 177.584 -0.180 0.000 1.181 208 A CA 1.291 53.259 52.037 -0.116 0.000 0.623 208 A CB -0.370 18.596 19.000 -0.056 0.000 0.818 208 A HN 0.128 nan 8.150 nan 0.000 0.443 209 R N -0.782 119.643 120.500 -0.125 0.000 2.148 209 R HA 0.118 4.458 4.340 0.001 0.000 0.223 209 R C 1.941 178.147 176.300 -0.157 0.000 1.088 209 R CA 0.907 56.914 56.100 -0.156 0.000 0.985 209 R CB -0.353 29.986 30.300 0.065 0.000 0.880 209 R HN 0.492 nan 8.270 nan 0.000 0.451 210 L N 0.420 121.557 121.223 -0.145 0.000 2.093 210 L HA -0.152 4.189 4.340 0.001 0.000 0.208 210 L C 2.183 178.881 176.870 -0.287 0.000 1.085 210 L CA 1.073 55.796 54.840 -0.194 0.000 0.755 210 L CB -0.275 41.692 42.059 -0.155 0.000 0.904 210 L HN 0.194 nan 8.230 nan 0.000 0.435 211 L N -0.610 120.401 121.223 -0.352 0.000 2.056 211 L HA -0.163 4.178 4.340 0.001 0.000 0.207 211 L C 2.868 179.542 176.870 -0.327 0.000 1.078 211 L CA 1.074 55.676 54.840 -0.398 0.000 0.749 211 L CB -0.663 41.142 42.059 -0.424 0.000 0.901 211 L HN 0.224 nan 8.230 nan 0.000 0.433 212 A N -0.173 122.440 122.820 -0.345 0.000 1.902 212 A HA -0.288 4.033 4.320 0.001 0.000 0.217 212 A C 2.343 179.855 177.584 -0.120 0.000 1.181 212 A CA 2.040 53.861 52.037 -0.359 0.000 0.623 212 A CB -0.570 17.921 19.000 -0.849 0.000 0.818 212 A HN 0.448 nan 8.150 nan 0.000 0.443 213 M N -0.224 119.327 119.600 -0.083 0.000 2.117 213 M HA -0.103 4.377 4.480 0.001 0.000 0.262 213 M C 2.021 178.314 176.300 -0.012 0.000 1.065 213 M CA 2.018 57.378 55.300 0.099 0.000 1.114 213 M CB -0.427 32.215 32.600 0.069 0.000 1.361 213 M HN 0.376 nan 8.290 nan 0.000 0.408 214 G N -0.046 108.658 108.800 -0.160 0.000 2.408 214 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 214 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 214 G C 1.599 176.346 174.900 -0.254 0.000 1.150 214 G CA 0.816 45.790 45.100 -0.210 0.000 0.776 214 G HN 0.495 nan 8.290 nan 0.000 0.542 215 R N -1.003 119.288 120.500 -0.349 0.000 2.073 215 R HA -0.055 4.286 4.340 0.001 0.000 0.234 215 R C 2.277 178.034 176.300 -0.905 0.000 1.134 215 R CA 1.198 56.908 56.100 -0.648 0.000 0.952 215 R CB -0.376 29.495 30.300 -0.716 0.000 0.850 215 R HN 0.460 nan 8.270 nan 0.000 0.433 216 Y N -0.027 119.993 120.300 -0.467 0.000 2.242 216 Y HA -0.133 4.417 4.550 0.001 0.000 0.291 216 Y C 2.380 178.248 175.900 -0.053 0.000 1.137 216 Y CA 1.275 59.260 58.100 -0.192 0.000 1.181 216 Y CB -0.252 38.265 38.460 0.095 0.000 0.989 216 Y HN 0.237 nan 8.280 nan 0.000 0.527 217 A N 0.187 123.060 122.820 0.088 0.000 1.908 217 A HA -0.276 4.045 4.320 0.001 0.000 0.218 217 A C 2.156 179.773 177.584 0.055 0.000 1.181 217 A CA 2.109 54.205 52.037 0.098 0.000 0.627 217 A CB -0.625 18.414 19.000 0.064 0.000 0.818 217 A HN 0.364 nan 8.150 nan 0.000 0.445 218 R N -0.968 119.491 120.500 -0.068 0.000 2.081 218 R HA -0.083 4.258 4.340 0.001 0.000 0.235 218 R C 1.647 178.002 176.300 0.092 0.000 1.131 218 R CA 1.656 57.728 56.100 -0.047 0.000 0.960 218 R CB -0.872 29.331 30.300 -0.161 0.000 0.856 218 R HN 0.410 nan 8.270 nan 0.000 0.436 219 F N 0.377 120.326 119.950 -0.003 0.000 2.095 219 F HA -0.145 4.382 4.527 0.001 0.000 0.298 219 F C 1.951 177.789 175.800 0.063 0.000 1.104 219 F CA 0.831 58.833 58.000 0.004 0.000 1.232 219 F CB -0.771 38.219 39.000 -0.017 0.000 0.987 219 F HN 0.020 nan 8.300 nan 0.000 0.475 220 L N -0.696 120.720 121.223 0.321 0.000 2.362 220 L HA -0.040 4.301 4.340 0.001 0.000 0.219 220 L C 2.293 179.270 176.870 0.180 0.000 1.134 220 L CA 1.386 56.375 54.840 0.248 0.000 0.807 220 L CB -1.972 40.241 42.059 0.257 0.000 0.927 220 L HN 0.132 nan 8.230 nan 0.000 0.447 221 A N -0.529 122.382 122.820 0.151 0.000 2.195 221 A HA 0.319 4.640 4.320 0.001 0.000 0.210 221 A C 1.438 179.076 177.584 0.089 0.000 1.165 221 A CA 0.460 52.563 52.037 0.110 0.000 0.806 221 A CB -0.410 18.643 19.000 0.089 0.000 0.847 221 A HN 0.350 nan 8.150 nan 0.000 0.482 222 G N 0.174 109.037 108.800 0.104 0.000 2.634 222 G HA2 0.452 4.412 3.960 0.001 0.000 0.255 222 G HA3 0.452 4.412 3.960 0.001 0.000 0.255 222 G C -2.769 172.162 174.900 0.051 0.000 1.205 222 G CA -1.039 44.106 45.100 0.074 0.000 0.884 222 G HN 0.135 nan 8.290 nan 0.000 0.549 223 P HA 0.285 nan 4.420 nan 0.000 0.271 223 P C -0.513 176.784 177.300 -0.004 0.000 1.233 223 P CA 0.155 63.259 63.100 0.007 0.000 0.764 223 P CB 0.546 32.246 31.700 -0.001 0.000 0.825 224 R N 4.528 125.019 120.500 -0.015 0.000 2.718 224 R HA 0.170 4.511 4.340 0.001 0.000 0.266 224 R C -1.562 174.676 176.300 -0.103 0.000 1.776 224 R CA -1.018 55.054 56.100 -0.047 0.000 1.567 224 R CB 1.043 31.345 30.300 0.002 0.000 1.336 224 R HN 0.429 nan 8.270 nan 0.000 0.619 225 P HA -0.091 nan 4.420 nan 0.000 0.222 225 P C 0.672 177.825 177.300 -0.245 0.000 1.147 225 P CA 0.546 63.563 63.100 -0.138 0.000 0.790 225 P CB 0.308 31.958 31.700 -0.084 0.000 0.780 226 G N 1.703 110.182 108.800 -0.534 0.000 2.313 226 G HA2 0.125 4.085 3.960 0.001 0.000 0.250 226 G HA3 0.125 4.085 3.960 0.001 0.000 0.250 226 G C -0.070 174.377 174.900 -0.756 0.000 1.281 226 G CA -0.272 44.138 45.100 -1.150 0.000 0.917 226 G HN 0.057 nan 8.290 nan 0.000 0.501 227 R N 1.628 122.073 120.500 -0.093 0.000 2.445 227 R HA 0.361 4.701 4.340 0.001 0.000 0.308 227 R C 0.294 176.926 176.300 0.553 0.000 0.961 227 R CA -0.626 55.664 56.100 0.317 0.000 0.862 227 R CB 1.657 32.076 30.300 0.198 0.000 1.144 227 R HN 0.569 nan 8.270 nan 0.000 0.447 228 S N 0.648 116.729 115.700 0.635 0.000 2.572 228 S HA 0.002 4.473 4.470 0.001 0.000 0.279 228 S C 1.211 175.990 174.600 0.298 0.000 1.341 228 S CA -0.021 58.406 58.200 0.379 0.000 1.043 228 S CB 0.625 63.917 63.200 0.153 0.000 0.887 228 S HN 0.627 nan 8.310 nan 0.000 0.516 229 S N 3.224 119.037 115.700 0.189 0.000 2.593 229 S HA 0.344 4.815 4.470 0.001 0.000 0.217 229 S C 0.703 175.381 174.600 0.130 0.000 0.966 229 S CA 0.028 58.318 58.200 0.149 0.000 0.914 229 S CB -0.370 62.889 63.200 0.098 0.000 0.776 229 S HN 0.989 nan 8.310 nan 0.000 0.523 230 A N 3.857 126.754 122.820 0.127 0.000 2.462 230 A HA 0.508 4.828 4.320 0.001 0.000 0.243 230 A C -1.929 175.749 177.584 0.157 0.000 1.076 230 A CA -1.373 50.728 52.037 0.106 0.000 0.773 230 A CB -0.300 18.749 19.000 0.080 0.000 1.010 230 A HN 0.403 nan 8.150 nan 0.000 0.493 231 P HA 0.242 nan 4.420 nan 0.000 0.269 231 P C -0.781 176.719 177.300 0.333 0.000 1.209 231 P CA 0.027 63.268 63.100 0.235 0.000 0.776 231 P CB 0.821 32.576 31.700 0.091 0.000 0.876 232 V N 4.000 124.074 119.914 0.268 0.000 2.495 232 V HA 0.260 4.381 4.120 0.001 0.000 0.298 232 V C 0.157 176.077 176.094 -0.290 0.000 1.031 232 V CA -0.773 61.520 62.300 -0.012 0.000 0.871 232 V CB 1.594 33.370 31.823 -0.078 0.000 0.988 232 V HN 0.424 nan 8.190 nan 0.000 0.432 233 L N 6.354 127.063 121.223 -0.857 0.000 2.280 233 L HA 0.649 4.989 4.340 0.001 0.000 0.287 233 L C -0.815 175.702 176.870 -0.588 0.000 1.023 233 L CA -0.239 53.941 54.840 -1.101 0.000 0.819 233 L CB 1.283 42.172 42.059 -1.950 0.000 1.212 233 L HN 0.630 nan 8.230 nan 0.000 0.420 234 L N 6.866 127.859 121.223 -0.383 0.000 2.265 234 L HA 0.584 4.924 4.340 0.001 0.000 0.289 234 L C -1.026 175.723 176.870 -0.202 0.000 1.033 234 L CA -0.089 54.593 54.840 -0.263 0.000 0.814 234 L CB 1.386 43.337 42.059 -0.181 0.000 1.203 234 L HN 0.424 nan 8.230 nan 0.000 0.423 235 V N 6.345 126.164 119.914 -0.158 0.000 2.370 235 V HA 0.580 4.701 4.120 0.001 0.000 0.283 235 V C 0.124 176.191 176.094 -0.044 0.000 1.023 235 V CA -0.584 61.661 62.300 -0.091 0.000 0.857 235 V CB 1.219 33.007 31.823 -0.059 0.000 0.985 235 V HN 0.722 nan 8.190 nan 0.000 0.443 236 R N 2.986 123.464 120.500 -0.036 0.000 2.637 236 R HA 0.786 5.127 4.340 0.001 0.000 0.291 236 R C -0.164 176.166 176.300 0.051 0.000 0.963 236 R CA -0.590 55.506 56.100 -0.007 0.000 0.901 236 R CB 2.125 32.380 30.300 -0.075 0.000 1.160 236 R HN 0.785 nan 8.270 nan 0.000 0.457 237 A N 1.210 124.119 122.820 0.147 0.000 2.386 237 A HA 0.190 4.511 4.320 0.001 0.000 0.248 237 A C 0.494 178.232 177.584 0.257 0.000 1.082 237 A CA -0.210 51.951 52.037 0.206 0.000 0.789 237 A CB 0.561 19.747 19.000 0.309 0.000 1.025 237 A HN 0.776 nan 8.150 nan 0.000 0.490 238 S N 0.023 115.859 115.700 0.227 0.000 2.511 238 S HA 0.099 4.570 4.470 0.001 0.000 0.214 238 S C 0.178 175.033 174.600 0.425 0.000 0.997 238 S CA 0.036 58.396 58.200 0.267 0.000 0.908 238 S CB 0.084 63.344 63.200 0.100 0.000 0.803 238 S HN 0.736 nan 8.310 nan 0.000 0.504 239 E N 1.994 122.360 120.200 0.276 0.000 2.183 239 E HA 0.412 4.763 4.350 0.001 0.000 0.271 239 E C -2.970 173.343 176.600 -0.479 0.000 0.919 239 E CA -2.909 53.481 56.400 -0.016 0.000 0.781 239 E CB 0.929 30.593 29.700 -0.061 0.000 1.140 239 E HN 0.003 nan 8.360 nan 0.000 0.402 240 P HA 0.053 nan 4.420 nan 0.000 0.271 240 P C 0.644 177.261 177.300 -1.139 0.000 1.216 240 P CA -0.363 61.792 63.100 -1.574 0.000 0.776 240 P CB 0.665 31.563 31.700 -1.338 0.000 0.881 241 L N 2.277 122.511 121.223 -1.649 0.000 2.240 241 L HA 0.258 4.598 4.340 0.001 0.000 0.211 241 L C 0.921 177.009 176.870 -1.303 0.000 1.106 241 L CA 1.763 55.833 54.840 -1.284 0.000 0.793 241 L CB -0.815 40.552 42.059 -1.154 0.000 0.927 241 L HN 0.536 nan 8.230 nan 0.000 0.446 242 G N -2.192 105.456 108.800 -1.920 0.000 2.911 242 G HA2 0.258 4.219 3.960 0.001 0.000 0.299 242 G HA3 0.258 4.219 3.960 0.001 0.000 0.299 242 G C -1.674 173.085 174.900 -0.235 0.000 1.283 242 G CA -0.359 44.176 45.100 -0.941 0.000 0.805 242 G HN -0.046 nan 8.290 nan 0.000 0.548 243 D N -0.943 119.543 120.400 0.144 0.000 2.372 243 D HA 0.233 4.874 4.640 0.001 0.000 0.243 243 D C 0.338 176.981 176.300 0.572 0.000 1.121 243 D CA -0.275 53.875 54.000 0.251 0.000 0.898 243 D CB 0.848 41.744 40.800 0.159 0.000 1.202 243 D HN 0.367 nan 8.370 nan 0.000 0.428 244 W N 2.601 124.005 121.300 0.172 0.000 4.853 244 W HA 0.077 4.737 4.660 0.001 0.000 0.186 244 W C -0.664 175.925 176.519 0.117 0.000 1.039 244 W CA 0.051 57.506 57.345 0.184 0.000 1.894 244 W CB 0.323 29.929 29.460 0.243 0.000 0.673 244 W HN 0.536 nan 8.180 nan 0.000 1.004 245 Q N 1.977 121.824 119.800 0.078 0.000 2.334 245 Q HA -0.225 4.116 4.340 0.001 0.000 0.295 245 Q C 0.454 176.413 176.000 -0.068 0.000 1.179 245 Q CA 0.960 56.729 55.803 -0.055 0.000 0.704 245 Q CB -0.460 28.172 28.738 -0.175 0.000 0.828 245 Q HN 0.475 nan 8.270 nan 0.000 0.317 246 E N 2.523 122.804 120.200 0.134 0.000 2.394 246 E HA -0.244 4.107 4.350 0.001 0.000 0.202 246 E C 0.687 177.343 176.600 0.093 0.000 1.029 246 E CA 2.167 58.690 56.400 0.204 0.000 0.855 246 E CB 0.041 29.854 29.700 0.188 0.000 0.770 246 E HN 0.783 nan 8.360 nan 0.000 0.527 247 E N 0.049 120.242 120.200 -0.011 0.000 2.204 247 E HA -0.113 4.238 4.350 0.001 0.000 0.194 247 E C 1.927 178.485 176.600 -0.070 0.000 0.989 247 E CA 0.790 57.169 56.400 -0.036 0.000 0.824 247 E CB -0.080 29.582 29.700 -0.064 0.000 0.756 247 E HN 0.081 nan 8.360 nan 0.000 0.477 248 R N 0.358 120.745 120.500 -0.188 0.000 2.235 248 R HA 0.021 4.361 4.340 0.001 0.000 0.213 248 R C 0.538 176.883 176.300 0.074 0.000 1.059 248 R CA 1.035 56.977 56.100 -0.263 0.000 0.997 248 R CB -0.053 29.678 30.300 -0.949 0.000 0.884 248 R HN 0.239 nan 8.270 nan 0.000 0.462 249 G N -0.849 108.101 108.800 0.249 0.000 2.409 249 G HA2 -0.196 3.764 3.960 0.001 0.000 0.421 249 G HA3 -0.196 3.764 3.960 0.001 0.000 0.421 249 G C -1.625 173.574 174.900 0.498 0.000 1.259 249 G CA -0.330 44.957 45.100 0.312 0.000 1.011 249 G HN 0.196 nan 8.290 nan 0.000 0.497 250 D N 0.896 121.436 120.400 0.233 0.000 2.351 250 D HA 0.326 4.967 4.640 0.001 0.000 0.251 250 D C 1.578 177.800 176.300 -0.129 0.000 1.137 250 D CA -0.117 53.882 54.000 -0.001 0.000 0.879 250 D CB 0.308 41.034 40.800 -0.123 0.000 1.181 250 D HN 0.573 nan 8.370 nan 0.000 0.448 251 W N 3.895 124.985 121.300 -0.350 0.000 3.077 251 W HA 0.178 4.839 4.660 0.001 0.000 0.266 251 W C 0.344 176.730 176.519 -0.222 0.000 1.300 251 W CA -0.594 56.264 57.345 -0.812 0.000 1.586 251 W CB -0.324 28.360 29.460 -1.294 0.000 1.103 251 W HN 0.076 nan 8.180 nan 0.000 0.652 252 R N 1.585 121.640 120.500 -0.742 0.000 2.811 252 R HA 0.279 4.620 4.340 0.001 0.000 0.265 252 R C 0.676 176.814 176.300 -0.271 0.000 1.026 252 R CA 0.187 55.961 56.100 -0.545 0.000 1.142 252 R CB 0.344 30.201 30.300 -0.738 0.000 1.027 252 R HN -0.056 nan 8.270 nan 0.000 0.465 253 A N 1.870 124.455 122.820 -0.391 0.000 2.448 253 A HA 0.058 4.379 4.320 0.001 0.000 0.239 253 A C -0.206 177.170 177.584 -0.347 0.000 1.080 253 A CA 0.210 51.761 52.037 -0.809 0.000 0.779 253 A CB 0.264 18.966 19.000 -0.497 0.000 1.026 253 A HN 0.797 nan 8.150 nan 0.000 0.499 254 H N 0.537 119.375 119.070 -0.387 0.000 2.961 254 H HA 0.525 5.082 4.556 0.001 0.000 0.371 254 H C -2.008 173.267 175.328 -0.089 0.000 1.190 254 H CA -0.611 55.290 56.048 -0.245 0.000 1.138 254 H CB 1.548 31.108 29.762 -0.337 0.000 1.816 254 H HN 0.811 nan 8.280 nan 0.000 0.551 255 W N 3.792 124.370 121.300 -1.204 0.000 3.372 255 W HA 0.176 4.837 4.660 0.001 0.000 0.315 255 W C -1.466 174.502 176.519 -0.918 0.000 1.223 255 W CA -0.537 56.323 57.345 -0.808 0.000 1.202 255 W CB 2.162 31.377 29.460 -0.409 0.000 1.367 255 W HN 0.612 nan 8.180 nan 0.000 0.531 256 D N 5.217 125.103 120.400 -0.857 0.000 2.383 256 D HA 0.177 4.818 4.640 0.001 0.000 0.252 256 D C 0.748 176.957 176.300 -0.152 0.000 1.166 256 D CA 0.585 54.344 54.000 -0.402 0.000 0.879 256 D CB 1.000 41.605 40.800 -0.324 0.000 1.164 256 D HN 0.418 nan 8.370 nan 0.000 0.462 257 L N 1.710 122.884 121.223 -0.081 0.000 3.965 257 L HA -0.207 4.134 4.340 0.001 0.000 0.499 257 L C -1.702 175.206 176.870 0.063 0.000 1.194 257 L CA -0.356 54.481 54.840 -0.004 0.000 0.707 257 L CB -1.461 40.606 42.059 0.013 0.000 1.414 257 L HN 0.307 nan 8.230 nan 0.000 0.802 258 P HA -0.007 nan 4.420 nan 0.000 0.274 258 P C 0.824 178.184 177.300 0.100 0.000 1.237 258 P CA -0.160 62.996 63.100 0.094 0.000 0.793 258 P CB 0.683 32.386 31.700 0.005 0.000 0.977 259 H N 1.071 120.188 119.070 0.078 0.000 2.357 259 H HA 0.002 4.559 4.556 0.001 0.000 0.301 259 H C -0.315 175.084 175.328 0.119 0.000 1.082 259 H CA 1.310 57.446 56.048 0.147 0.000 1.342 259 H CB 0.344 30.286 29.762 0.301 0.000 1.389 259 H HN 0.338 nan 8.280 nan 0.000 0.511 260 T N 1.025 115.676 114.554 0.161 0.000 2.923 260 T HA 0.455 4.805 4.350 0.001 0.000 0.311 260 T C -1.198 173.439 174.700 -0.105 0.000 1.183 260 T CA -0.614 61.512 62.100 0.043 0.000 1.020 260 T CB 2.824 71.807 68.868 0.191 0.000 1.165 260 T HN -0.042 nan 8.240 nan 0.000 0.482 261 V N 1.633 121.499 119.914 -0.081 0.000 2.604 261 V HA 0.906 5.026 4.120 0.001 0.000 0.305 261 V C -0.417 175.628 176.094 -0.082 0.000 1.043 261 V CA -0.763 61.475 62.300 -0.104 0.000 0.888 261 V CB 1.681 33.453 31.823 -0.084 0.000 0.995 261 V HN 1.135 nan 8.190 nan 0.000 0.429 262 A N 2.986 125.750 122.820 -0.093 0.000 2.374 262 A HA 0.746 5.067 4.320 0.001 0.000 0.305 262 A C -1.136 176.417 177.584 -0.052 0.000 1.053 262 A CA -0.668 51.334 52.037 -0.059 0.000 0.726 262 A CB 1.077 20.043 19.000 -0.055 0.000 1.229 262 A HN 0.738 nan 8.150 nan 0.000 0.431 263 D N 1.904 122.282 120.400 -0.036 0.000 2.193 263 D HA 0.493 5.134 4.640 0.001 0.000 0.244 263 D C -0.032 176.254 176.300 -0.023 0.000 1.064 263 D CA 0.109 54.092 54.000 -0.029 0.000 0.845 263 D CB 2.119 42.902 40.800 -0.028 0.000 1.148 263 D HN 0.542 nan 8.370 nan 0.000 0.464 264 V N -0.170 119.732 119.914 -0.019 0.000 2.960 264 V HA 0.677 4.797 4.120 0.001 0.000 0.315 264 V C -2.829 173.215 176.094 -0.084 0.000 1.087 264 V CA -2.578 59.697 62.300 -0.041 0.000 0.982 264 V CB 1.834 33.645 31.823 -0.020 0.000 1.039 264 V HN 0.209 nan 8.190 nan 0.000 0.437 265 P HA 0.543 nan 4.420 nan 0.000 0.272 265 P C 0.377 177.434 177.300 -0.405 0.000 1.240 265 P CA 1.695 64.540 63.100 -0.426 0.000 0.791 265 P CB 0.521 31.731 31.700 -0.816 0.000 0.978 266 G N 0.929 109.591 108.800 -0.229 0.000 2.710 266 G HA2 0.042 4.003 3.960 0.001 0.000 0.668 266 G HA3 0.042 4.003 3.960 0.001 0.000 0.668 266 G C -1.106 173.843 174.900 0.081 0.000 1.320 266 G CA -0.210 44.936 45.100 0.076 0.000 0.860 266 G HN 0.706 nan 8.290 nan 0.000 0.538 267 D N -2.427 118.025 120.400 0.087 0.000 2.564 267 D HA 0.549 5.189 4.640 0.001 0.000 0.273 267 D C 1.267 177.636 176.300 0.114 0.000 1.192 267 D CA 0.013 54.041 54.000 0.046 0.000 1.080 267 D CB 0.123 40.865 40.800 -0.096 0.000 1.160 267 D HN 0.645 nan 8.370 nan 0.000 0.607 268 H N -1.065 117.981 119.070 -0.041 0.000 2.362 268 H HA -0.190 4.367 4.556 0.001 0.000 0.294 268 H C 1.201 176.570 175.328 0.069 0.000 1.113 268 H CA 2.056 58.087 56.048 -0.028 0.000 1.253 268 H CB -0.171 29.401 29.762 -0.316 0.000 1.363 268 H HN 0.444 nan 8.280 nan 0.000 0.494 269 F N -1.490 118.550 119.950 0.150 0.000 2.343 269 F HA -0.027 4.501 4.527 0.001 0.000 0.286 269 F C 2.786 178.602 175.800 0.027 0.000 1.057 269 F CA 0.607 58.656 58.000 0.082 0.000 1.365 269 F CB -0.309 38.736 39.000 0.075 0.000 1.114 269 F HN 0.224 nan 8.300 nan 0.000 0.545 270 T N -0.503 114.190 114.554 0.232 0.000 2.929 270 T HA -0.235 4.116 4.350 0.001 0.000 0.271 270 T C 1.774 176.562 174.700 0.147 0.000 1.085 270 T CA 1.245 63.433 62.100 0.146 0.000 1.125 270 T CB -0.708 68.248 68.868 0.146 0.000 0.874 270 T HN 0.440 nan 8.240 nan 0.000 0.494 271 M N -0.803 118.882 119.600 0.142 0.000 2.279 271 M HA 0.173 4.654 4.480 0.001 0.000 0.264 271 M C 2.106 178.414 176.300 0.013 0.000 1.062 271 M CA 1.590 56.957 55.300 0.111 0.000 1.099 271 M CB -0.697 31.940 32.600 0.061 0.000 1.394 271 M HN 0.185 nan 8.290 nan 0.000 0.426 272 M N 0.078 119.634 119.600 -0.074 0.000 2.428 272 M HA 0.216 4.696 4.480 0.001 0.000 0.239 272 M C 1.223 177.483 176.300 -0.066 0.000 1.121 272 M CA 0.681 55.901 55.300 -0.132 0.000 1.019 272 M CB 0.022 32.435 32.600 -0.311 0.000 1.485 272 M HN 0.218 nan 8.290 nan 0.000 0.484 273 R N -1.022 119.452 120.500 -0.044 0.000 1.889 273 R HA 0.232 4.573 4.340 0.001 0.000 0.134 273 R C 1.278 177.513 176.300 -0.109 0.000 2.065 273 R CA 0.320 56.382 56.100 -0.064 0.000 1.705 273 R CB -0.579 29.689 30.300 -0.053 0.000 1.387 273 R HN 0.082 nan 8.270 nan 0.000 0.484 274 D N 1.405 121.698 120.400 -0.177 0.000 2.172 274 D HA -0.168 4.472 4.640 0.001 0.000 0.196 274 D C 1.007 177.038 176.300 -0.449 0.000 0.999 274 D CA 1.509 55.297 54.000 -0.353 0.000 0.856 274 D CB -0.221 40.266 40.800 -0.522 0.000 0.934 274 D HN 0.412 nan 8.370 nan 0.000 0.453 275 H N -0.541 118.514 119.070 -0.026 0.000 2.488 275 H HA 0.529 5.086 4.556 0.001 0.000 0.294 275 H C 1.502 176.802 175.328 -0.047 0.000 1.088 275 H CA 0.089 56.119 56.048 -0.030 0.000 1.086 275 H CB 0.285 30.038 29.762 -0.015 0.000 1.569 275 H HN 0.068 nan 8.280 nan 0.000 0.548 276 A N 2.058 124.877 122.820 -0.002 0.000 1.940 276 A HA -0.067 4.253 4.320 0.001 0.000 0.219 276 A C -0.221 177.323 177.584 -0.066 0.000 1.176 276 A CA 0.916 52.930 52.037 -0.037 0.000 0.631 276 A CB -0.991 17.969 19.000 -0.067 0.000 0.814 276 A HN 0.261 nan 8.150 nan 0.000 0.446 277 P HA -0.152 nan 4.420 nan 0.000 0.216 277 P C 1.707 178.969 177.300 -0.064 0.000 1.150 277 P CA 1.891 64.935 63.100 -0.094 0.000 0.837 277 P CB -0.075 31.587 31.700 -0.062 0.000 0.786 278 A N -0.808 122.008 122.820 -0.006 0.000 1.930 278 A HA -0.143 4.177 4.320 0.001 0.000 0.217 278 A C 2.297 179.878 177.584 -0.005 0.000 1.175 278 A CA 1.659 53.697 52.037 0.003 0.000 0.627 278 A CB -1.639 17.374 19.000 0.023 0.000 0.815 278 A HN 0.021 nan 8.150 nan 0.000 0.443 279 V N -0.104 119.807 119.914 -0.004 0.000 2.261 279 V HA -0.243 3.877 4.120 0.001 0.000 0.246 279 V C 3.079 179.186 176.094 0.023 0.000 1.047 279 V CA 1.955 64.263 62.300 0.013 0.000 1.015 279 V CB -1.310 30.526 31.823 0.021 0.000 0.642 279 V HN 0.604 nan 8.190 nan 0.000 0.446 280 A N -0.439 122.334 122.820 -0.079 0.000 1.908 280 A HA -0.308 4.012 4.320 0.001 0.000 0.218 280 A C 2.292 179.839 177.584 -0.063 0.000 1.181 280 A CA 2.169 54.070 52.037 -0.226 0.000 0.627 280 A CB -0.581 17.974 19.000 -0.743 0.000 0.818 280 A HN 0.657 nan 8.150 nan 0.000 0.445 281 E N -0.156 120.012 120.200 -0.054 0.000 2.085 281 E HA -0.157 4.193 4.350 0.001 0.000 0.194 281 E C 2.131 178.770 176.600 0.065 0.000 0.994 281 E CA 1.135 57.537 56.400 0.002 0.000 0.801 281 E CB -0.268 29.428 29.700 -0.007 0.000 0.743 281 E HN 0.547 nan 8.360 nan 0.000 0.453 282 A N 0.462 123.321 122.820 0.065 0.000 1.930 282 A HA -0.113 4.208 4.320 0.001 0.000 0.217 282 A C 2.388 180.071 177.584 0.165 0.000 1.175 282 A CA 1.349 53.438 52.037 0.087 0.000 0.627 282 A CB -0.559 18.462 19.000 0.036 0.000 0.815 282 A HN 0.226 nan 8.150 nan 0.000 0.443 283 V N 0.241 120.278 119.914 0.204 0.000 2.270 283 V HA -0.257 3.864 4.120 0.001 0.000 0.245 283 V C 2.582 178.886 176.094 0.350 0.000 1.043 283 V CA 1.971 64.464 62.300 0.322 0.000 1.014 283 V CB -0.839 31.235 31.823 0.418 0.000 0.645 283 V HN 0.577 nan 8.190 nan 0.000 0.447 284 L N 0.133 121.543 121.223 0.311 0.000 2.012 284 L HA -0.223 4.118 4.340 0.001 0.000 0.210 284 L C 2.745 179.717 176.870 0.170 0.000 1.073 284 L CA 2.034 57.016 54.840 0.237 0.000 0.748 284 L CB -0.816 41.357 42.059 0.189 0.000 0.891 284 L HN 0.433 nan 8.230 nan 0.000 0.431 285 S N -0.786 115.014 115.700 0.168 0.000 2.370 285 S HA -0.260 4.210 4.470 0.001 0.000 0.226 285 S C 1.733 176.449 174.600 0.193 0.000 1.033 285 S CA 1.409 59.697 58.200 0.147 0.000 1.011 285 S CB -0.418 62.862 63.200 0.134 0.000 0.852 285 S HN 0.546 nan 8.310 nan 0.000 0.457 286 W N 1.806 123.133 121.300 0.044 0.000 2.409 286 W HA 0.110 4.771 4.660 0.001 0.000 0.299 286 W C 1.807 178.329 176.519 0.004 0.000 1.203 286 W CA 0.991 58.356 57.345 0.034 0.000 1.298 286 W CB -0.583 28.896 29.460 0.032 0.000 1.127 286 W HN 0.281 nan 8.180 nan 0.000 0.528 287 L N 0.402 121.613 121.223 -0.020 0.000 2.079 287 L HA -0.249 4.092 4.340 0.001 0.000 0.210 287 L C 2.161 178.906 176.870 -0.209 0.000 1.081 287 L CA 1.696 56.400 54.840 -0.227 0.000 0.752 287 L CB -0.900 41.126 42.059 -0.056 0.000 0.896 287 L HN -0.093 nan 8.230 nan 0.000 0.433 288 D N 0.149 120.497 120.400 -0.088 0.000 2.097 288 D HA -0.138 4.503 4.640 0.001 0.000 0.197 288 D C 2.243 178.484 176.300 -0.098 0.000 0.984 288 D CA 1.534 55.493 54.000 -0.068 0.000 0.826 288 D CB -0.041 40.753 40.800 -0.009 0.000 0.973 288 D HN 0.294 nan 8.370 nan 0.000 0.460 289 A N 0.342 123.104 122.820 -0.096 0.000 1.930 289 A HA -0.114 4.207 4.320 0.001 0.000 0.217 289 A C 2.186 179.662 177.584 -0.180 0.000 1.175 289 A CA 0.751 52.741 52.037 -0.078 0.000 0.627 289 A CB -0.507 18.506 19.000 0.022 0.000 0.815 289 A HN 0.181 nan 8.150 nan 0.000 0.443 290 I N -0.231 120.098 120.570 -0.403 0.000 2.546 290 I HA -0.027 4.143 4.170 0.001 0.000 0.255 290 I C 1.089 177.014 176.117 -0.321 0.000 1.163 290 I CA 0.616 61.606 61.300 -0.518 0.000 1.457 290 I CB -0.081 37.320 38.000 -0.999 0.000 1.092 290 I HN 0.359 nan 8.210 nan 0.000 0.434 291 E N 0.000 120.050 120.200 -0.251 0.000 2.725 291 E HA 0.000 4.351 4.350 0.001 0.000 0.291 291 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 291 E CB 0.000 29.613 29.700 -0.146 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440