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 2eij_1_Q DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.549 174.600 -0.085 0.000 1.055 4 S CA 0.000 58.078 58.200 -0.203 0.000 1.107 4 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 5 V N 4.171 124.049 119.914 -0.059 0.000 2.408 5 V HA 0.465 4.585 4.120 0.000 0.000 0.267 5 V C -0.226 175.861 176.094 -0.011 0.000 1.047 5 V CA -0.271 62.014 62.300 -0.026 0.000 0.937 5 V CB 0.904 32.713 31.823 -0.024 0.000 0.999 5 V HN 0.358 nan 8.190 nan 0.000 0.472 6 V N 5.691 125.610 119.914 0.007 0.000 2.644 6 V HA 0.463 4.583 4.120 0.000 0.000 0.295 6 V C 0.187 176.292 176.094 0.018 0.000 1.053 6 V CA -0.825 61.486 62.300 0.019 0.000 0.987 6 V CB 1.526 33.373 31.823 0.040 0.000 1.006 6 V HN 0.810 nan 8.190 nan 0.000 0.472 7 K N 1.637 122.048 120.400 0.017 0.000 2.267 7 K HA 0.468 4.788 4.320 0.000 0.000 0.246 7 K C 0.947 177.570 176.600 0.038 0.000 0.954 7 K CA -0.617 55.682 56.287 0.020 0.000 0.824 7 K CB 1.973 34.478 32.500 0.007 0.000 1.167 7 K HN 0.568 nan 8.250 nan 0.000 0.431 8 S N 1.566 117.298 115.700 0.053 0.000 2.359 8 S HA -0.162 4.308 4.470 0.000 0.000 0.222 8 S C 1.022 175.715 174.600 0.154 0.000 1.038 8 S CA 1.603 59.861 58.200 0.097 0.000 1.051 8 S CB -0.134 63.115 63.200 0.081 0.000 0.944 8 S HN 0.649 nan 8.310 nan 0.000 0.433 9 E N 0.833 121.083 120.200 0.083 0.000 2.461 9 E HA -0.037 4.313 4.350 0.000 0.000 0.196 9 E C -0.300 176.192 176.600 -0.181 0.000 1.129 9 E CA 0.463 56.866 56.400 0.006 0.000 0.902 9 E CB -0.382 29.317 29.700 -0.002 0.000 0.963 9 E HN 0.433 nan 8.360 nan 0.000 0.503 10 D N -0.080 120.252 120.400 -0.113 0.000 2.395 10 D HA 0.010 4.650 4.640 0.000 0.000 0.213 10 D C 1.208 177.425 176.300 -0.138 0.000 1.110 10 D CA -0.175 53.742 54.000 -0.138 0.000 0.835 10 D CB -0.176 40.597 40.800 -0.045 0.000 0.965 10 D HN 0.346 nan 8.370 nan 0.000 0.505 11 Y N 0.180 120.482 120.300 0.003 0.000 2.256 11 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 11 Y C 1.974 177.873 175.900 -0.001 0.000 1.155 11 Y CA 1.011 59.111 58.100 0.001 0.000 1.203 11 Y CB -0.872 37.587 38.460 -0.002 0.000 0.980 11 Y HN -0.047 nan 8.280 nan 0.000 0.530 12 A N 0.895 123.428 122.820 -0.478 0.000 2.167 12 A HA 0.217 4.537 4.320 0.000 0.000 0.214 12 A C 0.767 178.286 177.584 -0.108 0.000 1.151 12 A CA 0.170 52.062 52.037 -0.242 0.000 0.735 12 A CB -0.699 18.061 19.000 -0.401 0.000 0.802 12 A HN 0.422 nan 8.150 nan 0.000 0.467 13 L N -0.146 121.018 121.223 -0.099 0.000 2.334 13 L HA 0.403 4.743 4.340 0.000 0.000 0.272 13 L C -2.356 174.510 176.870 -0.007 0.000 1.020 13 L CA -2.367 52.445 54.840 -0.047 0.000 0.812 13 L CB 1.081 43.107 42.059 -0.054 0.000 1.264 13 L HN -0.059 nan 8.230 nan 0.000 0.439 14 P HA 0.058 nan 4.420 nan 0.000 0.265 14 P C -0.905 176.419 177.300 0.040 0.000 1.193 14 P CA -0.032 63.084 63.100 0.026 0.000 0.765 14 P CB 0.690 32.411 31.700 0.035 0.000 0.823 15 S N 2.311 118.038 115.700 0.045 0.000 2.726 15 S HA 0.554 5.024 4.470 0.000 0.000 0.308 15 S C -1.140 173.524 174.600 0.107 0.000 1.115 15 S CA -0.767 57.479 58.200 0.077 0.000 0.965 15 S CB 0.861 64.097 63.200 0.061 0.000 1.145 15 S HN 0.377 nan 8.310 nan 0.000 0.532 16 Y N 0.990 121.318 120.300 0.047 0.000 2.334 16 Y HA 0.607 5.157 4.550 0.000 0.000 0.328 16 Y C -0.483 175.449 175.900 0.053 0.000 1.130 16 Y CA -0.435 57.704 58.100 0.066 0.000 1.163 16 Y CB 1.309 39.822 38.460 0.088 0.000 1.207 16 Y HN 0.815 nan 8.280 nan 0.000 0.471 17 V N 2.377 121.832 119.914 -0.766 0.000 2.932 17 V HA 0.489 4.609 4.120 0.000 0.000 0.307 17 V C -1.616 174.125 176.094 -0.588 0.000 1.147 17 V CA -0.932 61.100 62.300 -0.445 0.000 0.951 17 V CB 2.150 33.836 31.823 -0.228 0.000 1.031 17 V HN 0.743 nan 8.190 nan 0.000 0.426 18 D N 3.533 123.800 120.400 -0.221 0.000 2.454 18 D HA 0.514 5.154 4.640 0.000 0.000 0.225 18 D C -0.438 175.769 176.300 -0.155 0.000 1.081 18 D CA 0.068 53.989 54.000 -0.132 0.000 0.864 18 D CB 1.281 42.090 40.800 0.014 0.000 1.040 18 D HN 0.620 nan 8.370 nan 0.000 0.517 19 R N 2.176 122.569 120.500 -0.179 0.000 2.564 19 R HA 0.267 4.607 4.340 0.000 0.000 0.284 19 R C 1.098 177.262 176.300 -0.228 0.000 1.031 19 R CA -0.587 55.418 56.100 -0.158 0.000 0.904 19 R CB 1.642 31.903 30.300 -0.066 0.000 1.199 19 R HN 0.255 nan 8.270 nan 0.000 0.443 20 R N 0.611 120.938 120.500 -0.289 0.000 2.103 20 R HA -0.164 4.176 4.340 0.000 0.000 0.242 20 R C 0.904 177.215 176.300 0.017 0.000 1.142 20 R CA 2.131 58.059 56.100 -0.286 0.000 0.960 20 R CB -0.001 30.235 30.300 -0.105 0.000 0.858 20 R HN 0.618 nan 8.270 nan 0.000 0.439 21 D N -1.429 118.994 120.400 0.037 0.000 2.319 21 D HA -0.119 4.521 4.640 0.000 0.000 0.230 21 D C -0.243 176.159 176.300 0.170 0.000 1.094 21 D CA 0.225 54.284 54.000 0.098 0.000 0.856 21 D CB 0.117 40.964 40.800 0.077 0.000 0.915 21 D HN 0.253 nan 8.370 nan 0.000 0.517 22 Y N 0.985 121.274 120.300 -0.017 0.000 2.569 22 Y HA 0.212 4.762 4.550 0.000 0.000 0.310 22 Y C -1.903 173.994 175.900 -0.005 0.000 1.021 22 Y CA -1.702 56.388 58.100 -0.016 0.000 1.152 22 Y CB 1.215 39.645 38.460 -0.051 0.000 1.140 22 Y HN -0.220 nan 8.280 nan 0.000 0.621 23 P HA -0.184 nan 4.420 nan 0.000 0.216 23 P C -0.020 177.347 177.300 0.112 0.000 1.150 23 P CA 1.461 64.629 63.100 0.114 0.000 0.843 23 P CB 0.655 32.459 31.700 0.173 0.000 0.787 24 L N 0.465 121.684 121.223 -0.006 0.000 2.371 24 L HA 0.420 4.760 4.340 0.000 0.000 0.262 24 L C -2.308 174.535 176.870 -0.044 0.000 1.054 24 L CA -2.239 52.643 54.840 0.069 0.000 0.924 24 L CB 0.807 42.878 42.059 0.020 0.000 1.295 24 L HN -0.183 nan 8.230 nan 0.000 0.441 25 P HA 0.014 nan 4.420 nan 0.000 0.270 25 P C 0.154 177.522 177.300 0.112 0.000 1.227 25 P CA -0.192 62.966 63.100 0.098 0.000 0.788 25 P CB 0.827 32.417 31.700 -0.182 0.000 0.926 26 D N -0.801 119.696 120.400 0.163 0.000 2.219 26 D HA -0.046 4.594 4.640 0.000 0.000 0.205 26 D C 0.784 177.136 176.300 0.086 0.000 0.970 26 D CA 1.126 55.199 54.000 0.121 0.000 0.851 26 D CB -0.196 40.676 40.800 0.120 0.000 0.943 26 D HN 0.230 nan 8.370 nan 0.000 0.488 27 V N -3.293 116.690 119.914 0.114 0.000 3.040 27 V HA 0.840 4.960 4.120 0.000 0.000 0.312 27 V C -0.478 175.704 176.094 0.146 0.000 1.115 27 V CA -1.461 60.902 62.300 0.105 0.000 0.998 27 V CB 1.757 33.645 31.823 0.110 0.000 1.042 27 V HN -0.013 nan 8.190 nan 0.000 0.433 28 A N 0.395 123.244 122.820 0.049 0.000 2.351 28 A HA 0.501 4.821 4.320 0.000 0.000 0.257 28 A C 0.880 178.459 177.584 -0.009 0.000 1.087 28 A CA 0.304 52.329 52.037 -0.020 0.000 0.798 28 A CB -0.085 18.862 19.000 -0.089 0.000 1.033 28 A HN 1.341 nan 8.150 nan 0.000 0.488 29 H N 1.219 120.115 119.070 -0.290 0.000 2.353 29 H HA -0.070 4.486 4.556 0.000 0.000 0.298 29 H C 0.191 175.368 175.328 -0.251 0.000 1.103 29 H CA 2.302 58.065 56.048 -0.476 0.000 1.293 29 H CB -0.033 29.388 29.762 -0.567 0.000 1.372 29 H HN 0.233 nan 8.280 nan 0.000 0.501 30 V N 2.380 122.150 119.914 -0.239 0.000 2.407 30 V HA 0.186 4.306 4.120 0.000 0.000 0.291 30 V C 0.749 176.764 176.094 -0.132 0.000 1.018 30 V CA -0.313 61.844 62.300 -0.237 0.000 0.842 30 V CB 1.768 33.463 31.823 -0.212 0.000 0.996 30 V HN 0.508 nan 8.190 nan 0.000 0.426 31 K N 2.809 123.146 120.400 -0.105 0.000 2.276 31 K HA 0.203 4.523 4.320 0.000 0.000 0.198 31 K C 0.293 176.858 176.600 -0.058 0.000 1.052 31 K CA 0.135 56.381 56.287 -0.068 0.000 0.984 31 K CB 0.270 32.742 32.500 -0.047 0.000 0.836 31 K HN 0.601 nan 8.250 nan 0.000 0.490 32 N N 1.778 120.439 118.700 -0.065 0.000 2.419 32 N HA 0.276 5.016 4.740 0.000 0.000 0.264 32 N C -1.287 174.192 175.510 -0.052 0.000 1.031 32 N CA -0.491 52.528 53.050 -0.051 0.000 0.951 32 N CB 1.253 39.711 38.487 -0.048 0.000 1.101 32 N HN 0.052 nan 8.380 nan 0.000 0.488 33 L N 1.308 122.508 121.223 -0.040 0.000 2.334 33 L HA 0.491 4.831 4.340 0.000 0.000 0.276 33 L C 0.717 177.572 176.870 -0.026 0.000 1.014 33 L CA -0.919 53.901 54.840 -0.035 0.000 0.815 33 L CB 1.577 43.618 42.059 -0.030 0.000 1.268 33 L HN 0.560 nan 8.230 nan 0.000 0.428 34 S N 1.206 116.892 115.700 -0.024 0.000 2.641 34 S HA 0.362 4.832 4.470 0.000 0.000 0.261 34 S C 1.207 175.800 174.600 -0.012 0.000 1.257 34 S CA -0.053 58.136 58.200 -0.018 0.000 0.983 34 S CB 1.216 64.406 63.200 -0.017 0.000 0.990 34 S HN 0.706 nan 8.310 nan 0.000 0.572 35 A N 1.330 124.145 122.820 -0.009 0.000 1.883 35 A HA -0.092 4.228 4.320 0.000 0.000 0.217 35 A C 2.500 180.083 177.584 -0.003 0.000 1.186 35 A CA 2.338 54.372 52.037 -0.005 0.000 0.624 35 A CB -1.847 17.151 19.000 -0.004 0.000 0.822 35 A HN 1.244 nan 8.150 nan 0.000 0.444 36 S N -0.474 115.225 115.700 -0.003 0.000 2.368 36 S HA -0.258 4.212 4.470 0.000 0.000 0.225 36 S C 2.003 176.604 174.600 0.001 0.000 1.030 36 S CA 1.468 59.668 58.200 0.000 0.000 0.999 36 S CB -0.627 62.573 63.200 0.000 0.000 0.844 36 S HN 0.673 nan 8.310 nan 0.000 0.459 37 Q N 1.199 120.996 119.800 -0.005 0.000 2.084 37 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 37 Q C 2.299 178.297 176.000 -0.004 0.000 0.978 37 Q CA 1.346 57.145 55.803 -0.007 0.000 0.844 37 Q CB -0.204 28.524 28.738 -0.016 0.000 0.898 37 Q HN 0.602 nan 8.270 nan 0.000 0.426 38 K N 0.124 120.521 120.400 -0.005 0.000 2.211 38 K HA -0.081 4.239 4.320 0.000 0.000 0.203 38 K C 2.017 178.620 176.600 0.006 0.000 1.050 38 K CA 0.953 57.239 56.287 -0.001 0.000 0.945 38 K CB -0.066 32.431 32.500 -0.004 0.000 0.732 38 K HN 0.133 nan 8.250 nan 0.000 0.451 39 A N 1.454 124.279 122.820 0.007 0.000 1.898 39 A HA -0.131 4.189 4.320 0.000 0.000 0.216 39 A C 2.069 179.665 177.584 0.019 0.000 1.181 39 A CA 0.968 53.013 52.037 0.013 0.000 0.620 39 A CB -0.384 18.622 19.000 0.011 0.000 0.819 39 A HN 0.219 nan 8.150 nan 0.000 0.442 40 L N -0.354 120.879 121.223 0.017 0.000 2.056 40 L HA -0.079 4.261 4.340 0.000 0.000 0.207 40 L C 1.932 178.820 176.870 0.031 0.000 1.078 40 L CA 1.979 56.833 54.840 0.023 0.000 0.749 40 L CB -0.507 41.561 42.059 0.016 0.000 0.901 40 L HN 0.142 nan 8.230 nan 0.000 0.433 41 K N -0.124 120.289 120.400 0.022 0.000 2.211 41 K HA -0.097 4.223 4.320 0.000 0.000 0.203 41 K C 1.929 178.557 176.600 0.045 0.000 1.050 41 K CA 0.789 57.094 56.287 0.029 0.000 0.945 41 K CB -0.172 32.336 32.500 0.014 0.000 0.732 41 K HN 0.417 nan 8.250 nan 0.000 0.451 42 E N 0.772 120.995 120.200 0.038 0.000 2.112 42 E HA -0.107 4.243 4.350 0.000 0.000 0.190 42 E C 1.895 178.527 176.600 0.054 0.000 0.979 42 E CA 0.737 57.161 56.400 0.040 0.000 0.814 42 E CB -0.006 29.711 29.700 0.027 0.000 0.762 42 E HN 0.275 nan 8.360 nan 0.000 0.460 43 K N 1.247 121.681 120.400 0.057 0.000 2.148 43 K HA -0.140 4.180 4.320 0.000 0.000 0.204 43 K C 1.963 178.634 176.600 0.118 0.000 1.050 43 K CA 1.113 57.442 56.287 0.071 0.000 0.942 43 K CB 0.067 32.605 32.500 0.062 0.000 0.724 43 K HN 0.003 nan 8.250 nan 0.000 0.446 44 E N 0.755 121.035 120.200 0.134 0.000 2.333 44 E HA -0.166 4.184 4.350 0.000 0.000 0.198 44 E C 1.055 177.832 176.600 0.295 0.000 1.007 44 E CA 0.872 57.413 56.400 0.235 0.000 0.845 44 E CB 0.221 30.015 29.700 0.158 0.000 0.766 44 E HN 0.280 nan 8.360 nan 0.000 0.507 45 K N 0.049 120.544 120.400 0.159 0.000 2.366 45 K HA 0.056 4.376 4.320 0.000 0.000 0.198 45 K C 0.811 177.439 176.600 0.046 0.000 1.044 45 K CA 0.332 56.681 56.287 0.103 0.000 0.973 45 K CB 0.335 32.871 32.500 0.061 0.000 0.767 45 K HN 0.036 nan 8.250 nan 0.000 0.475 46 A N 1.096 123.956 122.820 0.066 0.000 2.239 46 A HA 0.244 4.564 4.320 0.000 0.000 0.303 46 A C 0.047 177.626 177.584 -0.007 0.000 1.114 46 A CA -0.451 51.597 52.037 0.019 0.000 0.871 46 A CB 0.710 19.733 19.000 0.040 0.000 1.201 46 A HN 0.095 nan 8.150 nan 0.000 0.506 47 S N -1.011 114.665 115.700 -0.041 0.000 2.558 47 S HA 0.008 4.478 4.470 0.000 0.000 0.293 47 S C 0.435 175.097 174.600 0.104 0.000 1.292 47 S CA -0.107 58.050 58.200 -0.073 0.000 1.063 47 S CB -0.146 63.030 63.200 -0.041 0.000 0.831 47 S HN 0.528 nan 8.310 nan 0.000 0.499 48 W N 2.911 124.221 121.300 0.016 0.000 2.678 48 W HA 0.072 4.732 4.660 0.000 0.000 0.256 48 W C 2.383 178.912 176.519 0.016 0.000 1.280 48 W CA 0.038 57.394 57.345 0.019 0.000 1.345 48 W CB -1.711 27.764 29.460 0.024 0.000 1.118 48 W HN 0.646 nan 8.180 nan 0.000 0.629 49 S N -0.034 115.789 115.700 0.205 0.000 2.423 49 S HA -0.118 4.352 4.470 0.000 0.000 0.231 49 S C 1.748 176.406 174.600 0.096 0.000 1.014 49 S CA 1.389 59.664 58.200 0.124 0.000 0.965 49 S CB -0.273 62.971 63.200 0.074 0.000 0.785 49 S HN 0.114 nan 8.310 nan 0.000 0.495 50 S N 0.930 116.690 115.700 0.098 0.000 2.603 50 S HA 0.202 4.672 4.470 0.000 0.000 0.220 50 S C 0.196 174.843 174.600 0.079 0.000 0.967 50 S CA 0.047 58.291 58.200 0.074 0.000 0.920 50 S CB -0.116 63.121 63.200 0.062 0.000 0.773 50 S HN 0.171 nan 8.310 nan 0.000 0.529 51 L N 3.053 124.337 121.223 0.102 0.000 2.326 51 L HA 0.354 4.694 4.340 0.000 0.000 0.278 51 L C 0.724 177.626 176.870 0.053 0.000 1.092 51 L CA -0.316 54.573 54.840 0.081 0.000 0.810 51 L CB 0.896 43.010 42.059 0.092 0.000 1.153 51 L HN 0.165 nan 8.230 nan 0.000 0.439 52 S N 3.974 119.696 115.700 0.037 0.000 2.617 52 S HA 0.303 4.773 4.470 0.000 0.000 0.269 52 S C 1.511 176.122 174.600 0.017 0.000 1.292 52 S CA -0.736 57.479 58.200 0.026 0.000 1.010 52 S CB 0.690 63.903 63.200 0.021 0.000 0.944 52 S HN 0.436 nan 8.310 nan 0.000 0.536 53 I N 1.533 122.109 120.570 0.011 0.000 2.118 53 I HA -0.195 3.975 4.170 0.000 0.000 0.241 53 I C 1.822 177.939 176.117 0.001 0.000 1.070 53 I CA 1.759 63.060 61.300 0.001 0.000 1.327 53 I CB -1.751 36.247 38.000 -0.004 0.000 1.034 53 I HN 0.689 nan 8.210 nan 0.000 0.405 54 D N 0.606 121.009 120.400 0.006 0.000 2.182 54 D HA -0.172 4.468 4.640 0.000 0.000 0.201 54 D C 2.143 178.452 176.300 0.015 0.000 0.986 54 D CA 0.946 54.952 54.000 0.010 0.000 0.847 54 D CB -0.159 40.647 40.800 0.011 0.000 0.942 54 D HN 0.482 nan 8.370 nan 0.000 0.467 55 E N 0.307 120.516 120.200 0.015 0.000 2.107 55 E HA -0.081 4.269 4.350 0.000 0.000 0.191 55 E C 1.874 178.482 176.600 0.013 0.000 0.982 55 E CA 0.607 57.017 56.400 0.017 0.000 0.809 55 E CB 0.072 29.785 29.700 0.022 0.000 0.756 55 E HN 0.242 nan 8.360 nan 0.000 0.459 56 K N 0.529 120.931 120.400 0.003 0.000 2.057 56 K HA -0.093 4.227 4.320 0.000 0.000 0.206 56 K C 2.154 178.771 176.600 0.027 0.000 1.050 56 K CA 1.076 57.355 56.287 -0.012 0.000 0.935 56 K CB 0.024 32.505 32.500 -0.031 0.000 0.715 56 K HN -0.027 nan 8.250 nan 0.000 0.439 57 V N 1.490 121.420 119.914 0.026 0.000 2.515 57 V HA -0.203 3.917 4.120 0.000 0.000 0.250 57 V C 2.210 178.370 176.094 0.109 0.000 1.058 57 V CA 1.625 63.959 62.300 0.057 0.000 1.064 57 V CB -0.401 31.430 31.823 0.014 0.000 0.675 57 V HN 0.379 nan 8.190 nan 0.000 0.461 58 E N 0.172 120.412 120.200 0.067 0.000 2.106 58 E HA -0.178 4.172 4.350 0.000 0.000 0.192 58 E C 2.254 178.891 176.600 0.062 0.000 0.984 58 E CA 1.038 57.473 56.400 0.060 0.000 0.806 58 E CB -0.043 29.677 29.700 0.033 0.000 0.750 58 E HN 0.560 nan 8.360 nan 0.000 0.458 59 L N -0.003 121.252 121.223 0.053 0.000 2.046 59 L HA -0.199 4.141 4.340 0.000 0.000 0.208 59 L C 2.507 179.415 176.870 0.062 0.000 1.077 59 L CA 1.391 56.247 54.840 0.026 0.000 0.747 59 L CB -0.495 41.553 42.059 -0.018 0.000 0.896 59 L HN 0.287 nan 8.230 nan 0.000 0.432 60 Y N 0.730 121.040 120.300 0.017 0.000 2.181 60 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 60 Y C 2.566 178.547 175.900 0.134 0.000 1.146 60 Y CA 1.369 59.536 58.100 0.112 0.000 1.164 60 Y CB 0.059 38.591 38.460 0.120 0.000 0.982 60 Y HN 0.004 nan 8.280 nan 0.000 0.515 61 R N 0.235 120.878 120.500 0.239 0.000 2.316 61 R HA -0.004 4.336 4.340 0.000 0.000 0.202 61 R C 1.979 178.332 176.300 0.089 0.000 1.029 61 R CA 0.643 56.845 56.100 0.171 0.000 1.018 61 R CB -0.646 29.765 30.300 0.184 0.000 0.888 61 R HN 0.461 nan 8.270 nan 0.000 0.471 62 L N 0.136 121.363 121.223 0.007 0.000 2.127 62 L HA -0.052 4.288 4.340 0.000 0.000 0.203 62 L C 2.394 179.193 176.870 -0.118 0.000 1.080 62 L CA 1.041 55.851 54.840 -0.050 0.000 0.768 62 L CB -0.273 41.752 42.059 -0.058 0.000 0.924 62 L HN 0.027 nan 8.230 nan 0.000 0.444 63 K N 0.335 120.592 120.400 -0.240 0.000 2.044 63 K HA 0.010 4.330 4.320 0.000 0.000 0.204 63 K C 0.190 176.397 176.600 -0.655 0.000 1.049 63 K CA 0.937 56.917 56.287 -0.513 0.000 0.945 63 K CB 0.039 32.060 32.500 -0.799 0.000 0.724 63 K HN -0.026 nan 8.250 nan 0.000 0.440 64 F N 0.343 120.145 119.950 -0.248 0.000 2.507 64 F HA 0.364 4.891 4.527 0.000 0.000 0.327 64 F C 1.216 176.724 175.800 -0.486 0.000 1.068 64 F CA -1.002 56.816 58.000 -0.303 0.000 0.965 64 F CB 1.769 40.492 39.000 -0.461 0.000 1.192 64 F HN -0.192 nan 8.300 nan 0.000 0.476 65 K N 0.699 120.732 120.400 -0.612 0.000 2.017 65 K HA 0.110 4.430 4.320 0.000 0.000 0.207 65 K C -0.139 176.351 176.600 -0.183 0.000 1.035 65 K CA 0.939 56.660 56.287 -0.943 0.000 0.947 65 K CB 0.126 32.085 32.500 -0.901 0.000 0.749 65 K HN 0.682 nan 8.250 nan 0.000 0.443 66 E N 0.576 120.770 120.200 -0.010 0.000 2.221 66 E HA 0.136 4.486 4.350 0.000 0.000 0.268 66 E C -0.895 175.802 176.600 0.161 0.000 0.933 66 E CA -0.729 55.720 56.400 0.081 0.000 0.809 66 E CB 1.969 31.696 29.700 0.046 0.000 1.190 66 E HN 0.370 nan 8.360 nan 0.000 0.406 67 S N 0.896 116.721 115.700 0.208 0.000 2.661 67 S HA 0.186 4.656 4.470 0.000 0.000 0.265 67 S C 0.780 175.488 174.600 0.181 0.000 1.225 67 S CA -0.407 57.957 58.200 0.273 0.000 0.986 67 S CB 0.339 63.638 63.200 0.166 0.000 1.008 67 S HN 0.471 nan 8.310 nan 0.000 0.565 68 F N 0.921 120.872 119.950 0.001 0.000 2.102 68 F HA 0.034 4.561 4.527 0.000 0.000 0.298 68 F C 2.854 178.649 175.800 -0.008 0.000 1.105 68 F CA 1.700 59.689 58.000 -0.018 0.000 1.239 68 F CB -1.196 37.782 39.000 -0.038 0.000 0.991 68 F HN 0.767 nan 8.300 nan 0.000 0.474 69 A N -0.282 122.644 122.820 0.177 0.000 1.908 69 A HA -0.222 4.098 4.320 0.000 0.000 0.218 69 A C 2.073 179.691 177.584 0.057 0.000 1.181 69 A CA 2.001 54.093 52.037 0.091 0.000 0.627 69 A CB -0.791 18.243 19.000 0.056 0.000 0.818 69 A HN 0.440 nan 8.150 nan 0.000 0.445 70 E N -0.307 119.926 120.200 0.056 0.000 2.072 70 E HA -0.182 4.168 4.350 0.000 0.000 0.191 70 E C 2.177 178.788 176.600 0.018 0.000 0.985 70 E CA 1.641 58.065 56.400 0.039 0.000 0.801 70 E CB -0.375 29.355 29.700 0.050 0.000 0.750 70 E HN 0.896 nan 8.360 nan 0.000 0.452 71 M N -0.104 119.493 119.600 -0.006 0.000 2.229 71 M HA 0.015 4.495 4.480 0.000 0.000 0.264 71 M C 0.939 177.212 176.300 -0.046 0.000 1.063 71 M CA 1.412 56.684 55.300 -0.046 0.000 1.114 71 M CB 0.089 32.612 32.600 -0.128 0.000 1.387 71 M HN -0.158 nan 8.290 nan 0.000 0.420 72 N N 2.049 120.731 118.700 -0.030 0.000 2.314 72 N HA 0.090 4.830 4.740 0.000 0.000 0.200 72 N C -0.319 175.199 175.510 0.013 0.000 1.135 72 N CA 0.066 53.111 53.050 -0.010 0.000 0.835 72 N CB -0.194 38.302 38.487 0.014 0.000 0.989 72 N HN 0.583 nan 8.380 nan 0.000 0.478 73 R N 0.613 121.124 120.500 0.018 0.000 2.590 73 R HA 0.226 4.566 4.340 0.000 0.000 0.274 73 R C 0.421 176.740 176.300 0.032 0.000 1.061 73 R CA -0.291 55.825 56.100 0.027 0.000 1.081 73 R CB 0.304 30.621 30.300 0.029 0.000 0.984 73 R HN -0.074 nan 8.270 nan 0.000 0.448 74 S N 1.469 117.194 115.700 0.041 0.000 2.645 74 S HA 0.372 4.842 4.470 0.000 0.000 0.266 74 S C 0.290 174.936 174.600 0.076 0.000 1.258 74 S CA -0.174 58.060 58.200 0.057 0.000 0.990 74 S CB 1.515 64.750 63.200 0.059 0.000 0.967 74 S HN 0.877 nan 8.310 nan 0.000 0.556 75 T N -1.651 112.968 114.554 0.109 0.000 2.831 75 T HA 0.497 4.847 4.350 0.000 0.000 0.287 75 T C -0.119 174.682 174.700 0.167 0.000 1.070 75 T CA -1.017 61.147 62.100 0.108 0.000 1.010 75 T CB 0.995 69.909 68.868 0.078 0.000 1.264 75 T HN 0.475 nan 8.240 nan 0.000 0.532 76 N N 0.068 118.814 118.700 0.077 0.000 2.268 76 N HA 0.103 4.843 4.740 0.000 0.000 0.204 76 N C 1.268 176.701 175.510 -0.127 0.000 1.124 76 N CA 0.035 53.067 53.050 -0.031 0.000 0.838 76 N CB 0.285 38.719 38.487 -0.090 0.000 0.994 76 N HN 0.808 nan 8.380 nan 0.000 0.489 77 E N 0.963 121.175 120.200 0.019 0.000 2.118 77 E HA -0.175 4.175 4.350 0.000 0.000 0.195 77 E C 1.716 178.334 176.600 0.030 0.000 0.992 77 E CA 1.070 57.481 56.400 0.018 0.000 0.804 77 E CB -0.086 29.656 29.700 0.069 0.000 0.741 77 E HN 0.484 nan 8.360 nan 0.000 0.458 78 W N 1.387 122.696 121.300 0.015 0.000 2.350 78 W HA -0.199 4.461 4.660 0.000 0.000 0.289 78 W C 1.290 177.823 176.519 0.023 0.000 1.215 78 W CA 0.922 58.278 57.345 0.019 0.000 1.236 78 W CB -0.665 28.804 29.460 0.016 0.000 1.130 78 W HN -0.027 nan 8.180 nan 0.000 0.541 79 K N 0.577 120.451 120.400 -0.877 0.000 2.026 79 K HA -0.118 4.202 4.320 0.000 0.000 0.208 79 K C 2.217 178.631 176.600 -0.311 0.000 1.048 79 K CA 2.581 58.370 56.287 -0.830 0.000 0.929 79 K CB -0.645 31.319 32.500 -0.893 0.000 0.713 79 K HN 0.041 nan 8.250 nan 0.000 0.439 80 T N 1.197 115.625 114.554 -0.210 0.000 2.746 80 T HA -0.099 4.251 4.350 0.000 0.000 0.267 80 T C 2.118 176.812 174.700 -0.010 0.000 1.039 80 T CA 1.132 63.177 62.100 -0.092 0.000 1.142 80 T CB -0.238 68.590 68.868 -0.067 0.000 0.866 80 T HN -0.061 nan 8.240 nan 0.000 0.444 81 V N 1.297 121.224 119.914 0.022 0.000 2.261 81 V HA -0.152 3.968 4.120 0.000 0.000 0.246 81 V C 2.716 178.873 176.094 0.106 0.000 1.047 81 V CA 1.424 63.772 62.300 0.080 0.000 1.015 81 V CB -0.740 31.144 31.823 0.103 0.000 0.642 81 V HN 0.306 nan 8.190 nan 0.000 0.446 82 V N 0.886 120.872 119.914 0.120 0.000 2.343 82 V HA -0.182 3.938 4.120 0.000 0.000 0.247 82 V C 2.631 178.789 176.094 0.106 0.000 1.051 82 V CA 2.223 64.607 62.300 0.140 0.000 1.036 82 V CB -1.471 30.482 31.823 0.217 0.000 0.654 82 V HN 0.620 nan 8.190 nan 0.000 0.451 83 G N -0.495 108.336 108.800 0.052 0.000 2.418 83 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 83 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 83 G C 1.751 176.716 174.900 0.109 0.000 1.158 83 G CA 1.012 46.141 45.100 0.048 0.000 0.771 83 G HN 0.608 nan 8.290 nan 0.000 0.545 84 A N 1.123 124.020 122.820 0.127 0.000 1.930 84 A HA 0.331 4.651 4.320 0.000 0.000 0.217 84 A C 2.807 180.623 177.584 0.387 0.000 1.175 84 A CA 2.068 54.249 52.037 0.239 0.000 0.627 84 A CB -0.734 18.411 19.000 0.242 0.000 0.815 84 A HN 0.733 nan 8.150 nan 0.000 0.443 85 A N -0.140 122.845 122.820 0.276 0.000 1.883 85 A HA -0.173 4.147 4.320 0.000 0.000 0.217 85 A C 2.259 179.978 177.584 0.224 0.000 1.186 85 A CA 1.924 54.113 52.037 0.255 0.000 0.624 85 A CB -0.595 18.501 19.000 0.160 0.000 0.822 85 A HN 0.538 nan 8.150 nan 0.000 0.444 86 M N -1.962 117.739 119.600 0.168 0.000 2.229 86 M HA -0.050 4.430 4.480 0.000 0.000 0.264 86 M C 2.128 178.482 176.300 0.089 0.000 1.063 86 M CA 1.520 56.890 55.300 0.117 0.000 1.114 86 M CB -0.462 32.198 32.600 0.099 0.000 1.387 86 M HN 0.561 nan 8.290 nan 0.000 0.420 87 F N 0.863 120.813 119.950 -0.001 0.000 2.102 87 F HA -0.167 4.360 4.527 0.000 0.000 0.298 87 F C 1.718 177.437 175.800 -0.134 0.000 1.105 87 F CA 1.554 59.480 58.000 -0.123 0.000 1.239 87 F CB -0.461 38.371 39.000 -0.280 0.000 0.991 87 F HN -0.082 nan 8.300 nan 0.000 0.474 88 F N 0.352 120.212 119.950 -0.149 0.000 2.234 88 F HA -0.090 4.437 4.527 0.000 0.000 0.299 88 F C 2.249 178.010 175.800 -0.065 0.000 1.087 88 F CA 1.101 59.005 58.000 -0.161 0.000 1.340 88 F CB -0.451 38.560 39.000 0.018 0.000 1.031 88 F HN -0.046 nan 8.300 nan 0.000 0.500 89 I N -0.572 120.067 120.570 0.114 0.000 2.439 89 I HA -0.161 4.009 4.170 0.000 0.000 0.251 89 I C 2.675 178.788 176.117 -0.007 0.000 1.139 89 I CA 1.202 62.544 61.300 0.070 0.000 1.438 89 I CB -0.930 37.110 38.000 0.068 0.000 1.085 89 I HN 0.167 nan 8.210 nan 0.000 0.427 90 G N 0.755 109.506 108.800 -0.083 0.000 2.402 90 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 90 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 90 G C 1.587 176.394 174.900 -0.155 0.000 1.162 90 G CA 0.274 45.303 45.100 -0.118 0.000 0.777 90 G HN 0.349 nan 8.290 nan 0.000 0.539 91 F N 2.359 122.051 119.950 -0.429 0.000 2.202 91 F HA -0.109 4.418 4.527 0.000 0.000 0.301 91 F C 2.694 178.406 175.800 -0.146 0.000 1.082 91 F CA 2.034 59.819 58.000 -0.357 0.000 1.313 91 F CB -0.448 38.254 39.000 -0.498 0.000 1.024 91 F HN 0.101 nan 8.300 nan 0.000 0.495 92 T N 0.535 115.022 114.554 -0.112 0.000 2.746 92 T HA -0.173 4.177 4.350 0.000 0.000 0.267 92 T C 2.218 176.815 174.700 -0.171 0.000 1.039 92 T CA 1.368 63.388 62.100 -0.133 0.000 1.142 92 T CB -0.783 68.090 68.868 0.008 0.000 0.866 92 T HN 0.388 nan 8.240 nan 0.000 0.444 93 A N 1.000 123.744 122.820 -0.127 0.000 2.019 93 A HA 0.038 4.358 4.320 0.000 0.000 0.219 93 A C 2.251 179.766 177.584 -0.114 0.000 1.164 93 A CA 1.009 52.994 52.037 -0.087 0.000 0.644 93 A CB -0.737 18.229 19.000 -0.056 0.000 0.805 93 A HN 0.491 nan 8.150 nan 0.000 0.449 94 L N -0.866 120.226 121.223 -0.219 0.000 2.056 94 L HA -0.141 4.199 4.340 0.000 0.000 0.207 94 L C 2.471 179.236 176.870 -0.175 0.000 1.078 94 L CA 0.923 55.635 54.840 -0.213 0.000 0.749 94 L CB -0.519 41.333 42.059 -0.344 0.000 0.901 94 L HN 0.380 nan 8.230 nan 0.000 0.433 95 L N -0.530 120.510 121.223 -0.304 0.000 2.083 95 L HA -0.225 4.115 4.340 0.000 0.000 0.209 95 L C 2.481 179.368 176.870 0.028 0.000 1.083 95 L CA 1.133 55.865 54.840 -0.179 0.000 0.752 95 L CB -0.436 41.470 42.059 -0.255 0.000 0.899 95 L HN 0.268 nan 8.230 nan 0.000 0.433 96 L N -0.561 120.660 121.223 -0.003 0.000 2.141 96 L HA -0.190 4.150 4.340 0.000 0.000 0.209 96 L C 2.441 179.363 176.870 0.086 0.000 1.094 96 L CA 1.129 55.999 54.840 0.049 0.000 0.763 96 L CB -0.271 41.803 42.059 0.026 0.000 0.908 96 L HN 0.215 nan 8.230 nan 0.000 0.437 97 I N -1.534 119.080 120.570 0.073 0.000 2.252 97 I HA -0.302 3.868 4.170 0.000 0.000 0.245 97 I C 2.366 178.577 176.117 0.157 0.000 1.102 97 I CA 1.457 62.807 61.300 0.083 0.000 1.385 97 I CB -0.287 37.738 38.000 0.043 0.000 1.064 97 I HN 0.384 nan 8.210 nan 0.000 0.414 98 W N 2.054 123.370 121.300 0.026 0.000 2.358 98 W HA -0.240 4.420 4.660 0.000 0.000 0.303 98 W C 2.524 179.139 176.519 0.160 0.000 1.208 98 W CA 1.965 59.394 57.345 0.141 0.000 1.274 98 W CB -0.075 29.423 29.460 0.063 0.000 1.138 98 W HN 0.103 nan 8.180 nan 0.000 0.515 99 E N 0.539 120.941 120.200 0.337 0.000 2.031 99 E HA -0.331 4.019 4.350 0.000 0.000 0.193 99 E C 2.115 178.628 176.600 -0.146 0.000 0.994 99 E CA 1.751 58.186 56.400 0.059 0.000 0.800 99 E CB -0.271 29.434 29.700 0.009 0.000 0.752 99 E HN 0.034 nan 8.360 nan 0.000 0.447 100 K N 0.043 120.449 120.400 0.010 0.000 2.103 100 K HA -0.226 4.094 4.320 0.000 0.000 0.207 100 K C 1.977 178.556 176.600 -0.035 0.000 1.048 100 K CA 2.130 58.472 56.287 0.092 0.000 0.930 100 K CB -0.508 32.060 32.500 0.114 0.000 0.716 100 K HN 0.274 nan 8.250 nan 0.000 0.444 101 H N -1.876 117.072 119.070 -0.203 0.000 2.343 101 H HA -0.013 4.543 4.556 0.000 0.000 0.303 101 H C 1.022 176.017 175.328 -0.555 0.000 1.068 101 H CA 1.984 57.802 56.048 -0.384 0.000 1.359 101 H CB 0.049 29.520 29.762 -0.484 0.000 1.402 101 H HN 0.274 nan 8.280 nan 0.000 0.515 102 Y N -1.531 118.451 120.300 -0.529 0.000 2.509 102 Y HA 0.137 4.687 4.550 0.000 0.000 0.270 102 Y C 2.058 177.648 175.900 -0.517 0.000 1.103 102 Y CA 0.458 58.165 58.100 -0.655 0.000 1.278 102 Y CB 0.761 38.528 38.460 -1.155 0.000 1.087 102 Y HN 0.097 nan 8.280 nan 0.000 0.542 103 V N -2.237 117.482 119.914 -0.324 0.000 2.690 103 V HA -0.029 4.091 4.120 0.000 0.000 0.240 103 V C 0.194 176.209 176.094 -0.132 0.000 1.078 103 V CA 0.123 62.276 62.300 -0.245 0.000 1.102 103 V CB -0.302 31.332 31.823 -0.315 0.000 0.800 103 V HN 0.065 nan 8.190 nan 0.000 0.479 104 Y N 0.927 121.165 120.300 -0.103 0.000 2.377 104 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 104 Y C 1.148 176.975 175.900 -0.121 0.000 1.108 104 Y CA -0.072 57.971 58.100 -0.096 0.000 1.308 104 Y CB 0.804 39.211 38.460 -0.087 0.000 1.216 104 Y HN 0.261 nan 8.280 nan 0.000 0.518 105 G N 3.574 112.426 108.800 0.086 0.000 2.531 105 G HA2 0.444 4.404 3.960 0.000 0.000 0.281 105 G HA3 0.444 4.404 3.960 0.000 0.000 0.281 105 G C -2.463 172.412 174.900 -0.042 0.000 1.382 105 G CA -1.215 43.879 45.100 -0.010 0.000 1.045 105 G HN 0.434 nan 8.290 nan 0.000 0.533 106 P HA 0.284 nan 4.420 nan 0.000 0.274 106 P C 0.181 177.428 177.300 -0.088 0.000 1.231 106 P CA -0.243 62.815 63.100 -0.069 0.000 0.790 106 P CB 1.226 32.899 31.700 -0.045 0.000 0.951 107 I N -0.683 119.813 120.570 -0.123 0.000 3.021 107 I HA 0.446 4.616 4.170 0.000 0.000 0.303 107 I C -2.198 173.898 176.117 -0.034 0.000 1.044 107 I CA -2.577 58.634 61.300 -0.149 0.000 1.266 107 I CB -0.838 36.959 38.000 -0.338 0.000 1.447 107 I HN 0.125 nan 8.210 nan 0.000 0.593 108 P HA 0.020 nan 4.420 nan 0.000 0.268 108 P C -0.131 177.126 177.300 -0.072 0.000 1.208 108 P CA 0.199 63.264 63.100 -0.058 0.000 0.777 108 P CB 0.256 31.878 31.700 -0.130 0.000 0.875 109 H N -0.969 118.012 119.070 -0.148 0.000 2.518 109 H HA -0.109 4.447 4.556 0.000 0.000 0.289 109 H C 1.088 176.168 175.328 -0.413 0.000 1.051 109 H CA 1.692 57.617 56.048 -0.204 0.000 1.280 109 H CB -1.415 28.217 29.762 -0.217 0.000 1.380 109 H HN 0.326 nan 8.280 nan 0.000 0.566 110 T N -2.975 111.010 114.554 -0.949 0.000 3.098 110 T HA -0.086 4.264 4.350 0.000 0.000 0.266 110 T C 1.111 175.409 174.700 -0.669 0.000 1.145 110 T CA 0.535 61.889 62.100 -1.244 0.000 1.092 110 T CB -0.612 67.502 68.868 -1.256 0.000 0.908 110 T HN 0.368 nan 8.240 nan 0.000 0.526 111 F N 1.293 121.131 119.950 -0.188 0.000 2.727 111 F HA 0.368 4.895 4.527 0.000 0.000 0.302 111 F C 1.144 176.965 175.800 0.036 0.000 1.097 111 F CA -0.726 57.245 58.000 -0.048 0.000 1.330 111 F CB -0.067 38.886 39.000 -0.077 0.000 1.084 111 F HN 0.157 nan 8.300 nan 0.000 0.578 112 E N 1.046 121.361 120.200 0.191 0.000 2.413 112 E HA -0.086 4.264 4.350 0.000 0.000 0.263 112 E C 1.226 177.949 176.600 0.205 0.000 1.015 112 E CA 0.024 56.540 56.400 0.193 0.000 0.916 112 E CB 0.638 30.458 29.700 0.200 0.000 0.947 112 E HN 0.288 nan 8.360 nan 0.000 0.440 113 E N 2.795 123.089 120.200 0.157 0.000 2.114 113 E HA -0.330 4.020 4.350 0.000 0.000 0.199 113 E C 1.654 178.336 176.600 0.137 0.000 1.008 113 E CA 1.724 58.206 56.400 0.136 0.000 0.810 113 E CB 0.154 29.915 29.700 0.102 0.000 0.739 113 E HN 0.604 nan 8.360 nan 0.000 0.456 114 E N -0.204 120.078 120.200 0.137 0.000 2.047 114 E HA -0.199 4.151 4.350 0.000 0.000 0.191 114 E C 1.809 178.473 176.600 0.108 0.000 0.987 114 E CA 1.077 57.539 56.400 0.104 0.000 0.799 114 E CB -0.340 29.414 29.700 0.090 0.000 0.752 114 E HN 0.479 nan 8.360 nan 0.000 0.449 115 W N 1.086 122.405 121.300 0.031 0.000 2.335 115 W HA -0.212 4.448 4.660 0.000 0.000 0.311 115 W C 1.887 178.406 176.519 -0.000 0.000 1.213 115 W CA 1.367 58.724 57.345 0.020 0.000 1.274 115 W CB -0.488 28.995 29.460 0.038 0.000 1.148 115 W HN 0.008 nan 8.180 nan 0.000 0.498 116 V N 1.463 121.543 119.914 0.277 0.000 2.392 116 V HA -0.297 3.823 4.120 0.000 0.000 0.249 116 V C 2.658 178.821 176.094 0.114 0.000 1.059 116 V CA 2.247 64.656 62.300 0.183 0.000 1.051 116 V CB -1.621 30.299 31.823 0.162 0.000 0.658 116 V HN 0.231 nan 8.190 nan 0.000 0.455 117 A N -0.296 122.576 122.820 0.087 0.000 1.898 117 A HA -0.218 4.102 4.320 0.000 0.000 0.216 117 A C 2.311 179.887 177.584 -0.013 0.000 1.181 117 A CA 1.915 53.986 52.037 0.056 0.000 0.620 117 A CB -0.382 18.648 19.000 0.051 0.000 0.819 117 A HN 0.541 nan 8.150 nan 0.000 0.442 118 K N -0.821 119.531 120.400 -0.079 0.000 2.025 118 K HA -0.158 4.162 4.320 0.000 0.000 0.207 118 K C 2.408 178.914 176.600 -0.157 0.000 1.049 118 K CA 1.469 57.659 56.287 -0.161 0.000 0.933 118 K CB -0.176 32.149 32.500 -0.291 0.000 0.714 118 K HN 0.633 nan 8.250 nan 0.000 0.438 119 Q N 0.435 120.148 119.800 -0.146 0.000 2.096 119 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 119 Q C 1.685 177.685 176.000 0.000 0.000 0.982 119 Q CA 1.871 57.633 55.803 -0.067 0.000 0.850 119 Q CB 0.046 28.810 28.738 0.045 0.000 0.901 119 Q HN 0.251 nan 8.270 nan 0.000 0.422 120 T N 0.611 115.197 114.554 0.054 0.000 2.746 120 T HA -0.173 4.177 4.350 0.000 0.000 0.267 120 T C 1.640 176.345 174.700 0.007 0.000 1.039 120 T CA 1.633 63.820 62.100 0.145 0.000 1.142 120 T CB -0.171 68.822 68.868 0.208 0.000 0.866 120 T HN 0.268 nan 8.240 nan 0.000 0.444 121 K N 1.313 121.655 120.400 -0.096 0.000 2.026 121 K HA -0.060 4.260 4.320 0.000 0.000 0.208 121 K C 2.402 178.923 176.600 -0.132 0.000 1.048 121 K CA 1.331 57.502 56.287 -0.192 0.000 0.929 121 K CB -0.164 32.239 32.500 -0.161 0.000 0.713 121 K HN 0.127 nan 8.250 nan 0.000 0.439 122 R N 0.005 120.451 120.500 -0.089 0.000 2.091 122 R HA -0.127 4.213 4.340 0.000 0.000 0.238 122 R C 2.230 178.511 176.300 -0.032 0.000 1.136 122 R CA 2.134 58.194 56.100 -0.067 0.000 0.959 122 R CB -0.211 30.043 30.300 -0.077 0.000 0.856 122 R HN 0.307 nan 8.270 nan 0.000 0.437 123 M N 0.177 119.777 119.600 0.000 0.000 2.159 123 M HA -0.170 4.310 4.480 0.000 0.000 0.263 123 M C 2.118 178.487 176.300 0.116 0.000 1.063 123 M CA 1.500 56.821 55.300 0.035 0.000 1.110 123 M CB -0.103 32.497 32.600 0.001 0.000 1.374 123 M HN 0.208 nan 8.290 nan 0.000 0.411 124 L N -0.504 120.762 121.223 0.072 0.000 2.156 124 L HA -0.173 4.167 4.340 0.000 0.000 0.208 124 L C 1.801 178.712 176.870 0.070 0.000 1.095 124 L CA 0.642 55.484 54.840 0.003 0.000 0.770 124 L CB -0.634 41.128 42.059 -0.494 0.000 0.914 124 L HN 0.240 nan 8.230 nan 0.000 0.439 125 D N 0.457 120.854 120.400 -0.005 0.000 2.149 125 D HA -0.146 4.494 4.640 0.000 0.000 0.201 125 D C 2.127 178.423 176.300 -0.007 0.000 0.972 125 D CA 1.368 55.364 54.000 -0.006 0.000 0.835 125 D CB -0.024 40.754 40.800 -0.037 0.000 0.966 125 D HN 0.433 nan 8.370 nan 0.000 0.476 126 M N -0.832 118.770 119.600 0.003 0.000 2.561 126 M HA 0.185 4.665 4.480 0.000 0.000 0.238 126 M C -0.320 175.993 176.300 0.021 0.000 1.131 126 M CA 0.253 55.553 55.300 -0.001 0.000 1.046 126 M CB 0.202 32.797 32.600 -0.009 0.000 1.532 126 M HN -0.315 nan 8.290 nan 0.000 0.497 127 K N 0.969 121.407 120.400 0.063 0.000 3.244 127 K HA -0.103 4.217 4.320 0.000 0.000 0.270 127 K C -0.728 175.950 176.600 0.129 0.000 1.016 127 K CA 0.239 56.594 56.287 0.114 0.000 0.754 127 K CB -2.328 30.191 32.500 0.031 0.000 1.326 127 K HN 0.395 nan 8.250 nan 0.000 0.465 128 V N 0.878 120.877 119.914 0.142 0.000 2.557 128 V HA 0.087 4.207 4.120 0.000 0.000 0.301 128 V C 1.362 177.566 176.094 0.184 0.000 1.026 128 V CA 1.046 63.402 62.300 0.094 0.000 1.137 128 V CB 0.734 32.532 31.823 -0.041 0.000 0.917 128 V HN 0.722 nan 8.190 nan 0.000 0.484 129 A N 6.501 129.395 122.820 0.123 0.000 2.251 129 A HA -0.111 4.209 4.320 0.000 0.000 0.283 129 A C -0.678 177.022 177.584 0.193 0.000 1.415 129 A CA 0.633 52.759 52.037 0.149 0.000 0.742 129 A CB -0.988 18.114 19.000 0.169 0.000 1.151 129 A HN 0.816 nan 8.150 nan 0.000 0.354 130 P HA -0.012 nan 4.420 nan 0.000 0.231 130 P C 1.206 178.591 177.300 0.140 0.000 1.168 130 P CA 1.042 64.242 63.100 0.168 0.000 0.779 130 P CB 0.100 31.872 31.700 0.120 0.000 0.844 131 I N -0.796 119.840 120.570 0.110 0.000 2.480 131 I HA -0.039 4.131 4.170 0.000 0.000 0.251 131 I C 2.506 178.680 176.117 0.094 0.000 1.124 131 I CA 1.488 62.842 61.300 0.090 0.000 1.444 131 I CB -0.438 37.602 38.000 0.066 0.000 1.098 131 I HN -0.100 nan 8.210 nan 0.000 0.428 132 Q N -1.467 118.396 119.800 0.106 0.000 2.451 132 Q HA 0.190 4.530 4.340 0.000 0.000 0.216 132 Q C 2.037 178.112 176.000 0.124 0.000 0.746 132 Q CA 0.571 56.434 55.803 0.101 0.000 0.940 132 Q CB 0.026 28.809 28.738 0.076 0.000 1.311 132 Q HN 0.375 nan 8.270 nan 0.000 0.481 133 G N 0.221 109.107 108.800 0.142 0.000 2.402 133 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 133 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 133 G C 0.815 175.889 174.900 0.290 0.000 1.162 133 G CA 1.126 46.332 45.100 0.178 0.000 0.777 133 G HN 0.242 nan 8.290 nan 0.000 0.539 134 F N -0.669 119.353 119.950 0.119 0.000 1.881 134 F HA 0.260 4.787 4.527 0.000 0.000 0.233 134 F C 2.537 178.486 175.800 0.248 0.000 1.186 134 F CA 0.689 58.787 58.000 0.165 0.000 1.298 134 F CB -0.193 38.885 39.000 0.130 0.000 1.756 134 F HN 0.001 nan 8.300 nan 0.000 0.431 135 S N 0.909 116.860 115.700 0.419 0.000 2.442 135 S HA -0.087 4.383 4.470 0.000 0.000 0.236 135 S C 1.955 176.740 174.600 0.308 0.000 1.007 135 S CA 1.000 59.394 58.200 0.322 0.000 0.965 135 S CB -0.611 62.839 63.200 0.416 0.000 0.773 135 S HN 0.493 nan 8.310 nan 0.000 0.504 136 A N 1.304 124.281 122.820 0.261 0.000 2.121 136 A HA -0.025 4.295 4.320 0.000 0.000 0.218 136 A C 1.823 179.515 177.584 0.180 0.000 1.154 136 A CA 1.016 53.179 52.037 0.210 0.000 0.679 136 A CB -0.216 18.882 19.000 0.163 0.000 0.795 136 A HN 0.425 nan 8.150 nan 0.000 0.458 137 K N -1.555 118.964 120.400 0.198 0.000 2.417 137 K HA 0.042 4.362 4.320 0.000 0.000 0.196 137 K C -0.141 176.662 176.600 0.338 0.000 1.023 137 K CA -0.260 56.152 56.287 0.209 0.000 1.122 137 K CB 0.241 32.834 32.500 0.154 0.000 0.850 137 K HN 0.682 nan 8.250 nan 0.000 0.521 138 W N 1.711 122.990 121.300 -0.035 0.000 2.632 138 W HA 0.212 4.872 4.660 0.000 0.000 0.328 138 W C -1.332 174.978 176.519 -0.349 0.000 1.044 138 W CA -0.626 56.524 57.345 -0.324 0.000 1.225 138 W CB 1.218 30.226 29.460 -0.754 0.000 1.396 138 W HN -0.124 nan 8.180 nan 0.000 0.499 139 D N 4.553 124.480 120.400 -0.788 0.000 2.411 139 D HA 0.037 4.677 4.640 0.000 0.000 0.225 139 D C 0.515 176.452 176.300 -0.606 0.000 1.156 139 D CA -0.084 53.608 54.000 -0.514 0.000 0.874 139 D CB 0.466 40.992 40.800 -0.456 0.000 1.034 139 D HN 0.341 nan 8.370 nan 0.000 0.502 140 Y N 1.611 121.875 120.300 -0.061 0.000 2.439 140 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 140 Y C 1.886 177.786 175.900 0.000 0.000 1.130 140 Y CA 0.623 58.784 58.100 0.101 0.000 1.254 140 Y CB 0.325 38.881 38.460 0.161 0.000 1.000 140 Y HN 0.374 nan 8.280 nan 0.000 0.554 141 D N -0.020 120.415 120.400 0.059 0.000 2.146 141 D HA -0.082 4.558 4.640 0.000 0.000 0.209 141 D C 1.588 177.853 176.300 -0.057 0.000 0.973 141 D CA 1.136 55.145 54.000 0.014 0.000 0.860 141 D CB -0.245 40.557 40.800 0.004 0.000 1.015 141 D HN 0.249 nan 8.370 nan 0.000 0.465 142 K N 0.883 121.201 120.400 -0.137 0.000 2.555 142 K HA -0.008 4.312 4.320 0.000 0.000 0.193 142 K C 0.281 176.729 176.600 -0.254 0.000 1.032 142 K CA -0.042 56.140 56.287 -0.174 0.000 1.004 142 K CB -0.053 32.331 32.500 -0.193 0.000 0.804 142 K HN 0.106 nan 8.250 nan 0.000 0.496 143 N N 2.005 120.518 118.700 -0.313 0.000 2.714 143 N HA -0.195 4.545 4.740 0.000 0.000 0.253 143 N C -1.310 173.756 175.510 -0.741 0.000 1.024 143 N CA 1.123 53.965 53.050 -0.346 0.000 0.726 143 N CB -0.648 37.806 38.487 -0.055 0.000 0.908 143 N HN 0.603 nan 8.380 nan 0.000 0.542 144 E N -1.288 118.070 120.200 -1.405 0.000 2.437 144 E HA 0.280 4.630 4.350 0.000 0.000 0.280 144 E C -1.086 174.567 176.600 -1.578 0.000 1.044 144 E CA -1.019 54.525 56.400 -1.427 0.000 0.826 144 E CB 0.178 29.534 29.700 -0.573 0.000 1.358 144 E HN 0.166 nan 8.360 nan 0.000 0.459 145 W N 1.755 122.590 121.300 -0.775 0.000 2.251 145 W HA 0.202 4.862 4.660 0.000 0.000 0.327 145 W C 0.448 176.777 176.519 -0.318 0.000 1.361 145 W CA -0.301 56.823 57.345 -0.368 0.000 1.234 145 W CB 0.559 29.958 29.460 -0.102 0.000 1.212 145 W HN 0.169 nan 8.180 nan 0.000 0.557 146 K N 3.957 124.358 120.400 0.001 0.000 2.484 146 K HA -0.025 4.295 4.320 0.000 0.000 0.280 146 K C 0.425 177.029 176.600 0.006 0.000 1.013 146 K CA 0.116 56.380 56.287 -0.037 0.000 1.029 146 K CB 0.457 32.955 32.500 -0.004 0.000 0.902 146 K HN 0.373 nan 8.250 nan 0.000 0.481 147 K N 0.000 120.386 120.400 -0.024 0.000 2.780 147 K HA 0.000 4.320 4.320 0.000 0.000 0.191 147 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 147 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543