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 1hqm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MAEPGIDKLF GMVDSKYRLT VVVAKRAQQL LRHRFKNTVL EPEERPKMRT DATA SEQUENCE LEGLYDDPNA VTWAMKELLT GRLFFGENLV PEDRLQKEME RLYPTEEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N -0.805 122.020 122.820 0.008 0.000 4.246 2 A HA 0.619 4.939 4.320 0.000 0.000 0.085 2 A C -1.588 175.995 177.584 -0.001 0.000 1.338 2 A CA 0.239 52.283 52.037 0.011 0.000 2.088 2 A CB -0.319 18.695 19.000 0.023 0.000 2.420 2 A HN 0.548 nan 8.150 nan 0.000 1.073 3 E N 1.475 121.670 120.200 -0.009 0.000 2.134 3 E HA 0.467 4.817 4.350 0.000 0.000 0.278 3 E C -2.589 173.988 176.600 -0.039 0.000 0.959 3 E CA -1.966 54.416 56.400 -0.029 0.000 0.783 3 E CB 0.901 30.570 29.700 -0.051 0.000 1.095 3 E HN 0.159 nan 8.360 nan 0.000 0.399 4 P HA -0.039 nan 4.420 nan 0.000 0.247 4 P C 0.598 177.869 177.300 -0.047 0.000 1.147 4 P CA 0.980 64.058 63.100 -0.038 0.000 0.964 4 P CB -0.156 31.519 31.700 -0.041 0.000 0.944 5 G N 3.646 112.420 108.800 -0.042 0.000 2.136 5 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 5 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 5 G C 0.923 175.769 174.900 -0.091 0.000 0.989 5 G CA -0.186 44.886 45.100 -0.047 0.000 0.682 5 G HN 0.467 nan 8.290 nan 0.000 0.522 6 I N 0.856 121.357 120.570 -0.114 0.000 2.248 6 I HA -0.132 4.038 4.170 0.000 0.000 0.248 6 I C 2.156 178.106 176.117 -0.278 0.000 1.107 6 I CA 2.491 63.641 61.300 -0.251 0.000 1.373 6 I CB -0.399 37.506 38.000 -0.158 0.000 1.055 6 I HN 0.320 nan 8.210 nan 0.000 0.418 7 D N 0.444 120.828 120.400 -0.026 0.000 2.117 7 D HA -0.177 4.463 4.640 0.000 0.000 0.198 7 D C 2.103 178.446 176.300 0.070 0.000 0.982 7 D CA 1.103 55.175 54.000 0.120 0.000 0.828 7 D CB 0.106 40.969 40.800 0.105 0.000 0.967 7 D HN 0.400 nan 8.370 nan 0.000 0.464 8 K N 0.479 120.882 120.400 0.006 0.000 2.074 8 K HA -0.124 4.196 4.320 0.000 0.000 0.209 8 K C 2.351 178.949 176.600 -0.003 0.000 1.048 8 K CA 0.832 57.123 56.287 0.007 0.000 0.926 8 K CB -0.165 32.330 32.500 -0.008 0.000 0.713 8 K HN 0.179 nan 8.250 nan 0.000 0.444 9 L N -0.241 120.932 121.223 -0.083 0.000 2.017 9 L HA -0.120 4.220 4.340 0.000 0.000 0.208 9 L C 2.237 179.092 176.870 -0.026 0.000 1.073 9 L CA 1.335 56.113 54.840 -0.104 0.000 0.745 9 L CB -0.700 41.211 42.059 -0.245 0.000 0.894 9 L HN 0.115 nan 8.230 nan 0.000 0.432 10 F N 0.605 120.552 119.950 -0.005 0.000 2.481 10 F HA -0.177 4.350 4.527 0.000 0.000 0.297 10 F C 2.232 178.021 175.800 -0.019 0.000 1.095 10 F CA 0.372 58.359 58.000 -0.022 0.000 1.465 10 F CB -0.315 38.670 39.000 -0.024 0.000 1.098 10 F HN 0.147 nan 8.300 nan 0.000 0.585 11 G N -0.344 108.552 108.800 0.159 0.000 2.497 11 G HA2 -0.069 3.892 3.960 0.000 0.000 0.210 11 G HA3 -0.069 3.892 3.960 0.000 0.000 0.210 11 G C 1.465 176.417 174.900 0.087 0.000 1.177 11 G CA 0.099 45.259 45.100 0.101 0.000 0.822 11 G HN 0.043 nan 8.290 nan 0.000 0.550 12 M N 0.750 120.402 119.600 0.087 0.000 3.903 12 M HA -0.136 4.344 4.480 0.000 0.000 0.297 12 M C 1.932 178.307 176.300 0.125 0.000 1.035 12 M CA 1.739 57.109 55.300 0.118 0.000 1.052 12 M CB -1.278 31.404 32.600 0.137 0.000 1.178 12 M HN 0.175 nan 8.290 nan 0.000 0.648 13 V N -0.138 119.813 119.914 0.062 0.000 3.681 13 V HA -0.032 4.088 4.120 0.000 0.000 0.298 13 V C 0.829 176.909 176.094 -0.024 0.000 1.097 13 V CA -0.022 62.233 62.300 -0.074 0.000 1.125 13 V CB -0.041 31.596 31.823 -0.309 0.000 1.140 13 V HN 0.652 nan 8.190 nan 0.000 0.476 14 D N 0.414 120.777 120.400 -0.061 0.000 2.373 14 D HA 0.015 4.655 4.640 0.000 0.000 0.265 14 D C 1.207 177.470 176.300 -0.061 0.000 1.316 14 D CA 0.596 54.573 54.000 -0.037 0.000 1.005 14 D CB -0.804 39.978 40.800 -0.029 0.000 0.936 14 D HN 0.709 nan 8.370 nan 0.000 0.299 15 S N 0.807 116.460 115.700 -0.078 0.000 2.737 15 S HA -0.096 4.374 4.470 0.000 0.000 0.315 15 S C 1.202 175.721 174.600 -0.134 0.000 1.236 15 S CA -0.039 58.090 58.200 -0.119 0.000 1.093 15 S CB -0.117 63.043 63.200 -0.066 0.000 0.832 15 S HN 0.398 nan 8.310 nan 0.000 0.507 16 K N 4.384 124.638 120.400 -0.245 0.000 2.127 16 K HA -0.243 4.077 4.320 0.000 0.000 0.212 16 K C 0.904 177.497 176.600 -0.012 0.000 1.050 16 K CA 2.345 58.526 56.287 -0.177 0.000 0.929 16 K CB -0.328 31.897 32.500 -0.459 0.000 0.715 16 K HN 0.850 nan 8.250 nan 0.000 0.457 17 Y N 0.409 120.726 120.300 0.028 0.000 2.373 17 Y HA -0.079 4.471 4.550 0.000 0.000 0.293 17 Y C 2.468 178.365 175.900 -0.004 0.000 1.129 17 Y CA 1.167 59.279 58.100 0.021 0.000 1.226 17 Y CB -0.762 37.700 38.460 0.002 0.000 1.000 17 Y HN 0.176 nan 8.280 nan 0.000 0.549 18 R N 0.687 121.245 120.500 0.097 0.000 2.122 18 R HA -0.239 4.101 4.340 0.000 0.000 0.236 18 R C 2.198 178.474 176.300 -0.041 0.000 1.129 18 R CA 2.027 58.121 56.100 -0.011 0.000 0.925 18 R CB -0.867 29.370 30.300 -0.103 0.000 0.850 18 R HN 0.317 nan 8.270 nan 0.000 0.431 19 L N 1.014 122.212 121.223 -0.041 0.000 1.997 19 L HA -0.211 4.130 4.340 0.000 0.000 0.216 19 L C 2.064 178.938 176.870 0.007 0.000 1.074 19 L CA 2.629 57.443 54.840 -0.042 0.000 0.763 19 L CB -1.216 40.839 42.059 -0.006 0.000 0.890 19 L HN 0.348 nan 8.230 nan 0.000 0.434 20 T N -0.869 113.728 114.554 0.072 0.000 2.760 20 T HA -0.217 4.133 4.350 0.000 0.000 0.269 20 T C 1.903 176.627 174.700 0.041 0.000 1.047 20 T CA 1.691 63.836 62.100 0.074 0.000 1.139 20 T CB -0.447 68.501 68.868 0.134 0.000 0.855 20 T HN 0.271 nan 8.240 nan 0.000 0.471 21 V N 0.435 120.368 119.914 0.033 0.000 2.239 21 V HA -0.126 3.994 4.120 0.000 0.000 0.242 21 V C 2.543 178.643 176.094 0.011 0.000 1.038 21 V CA 1.195 63.505 62.300 0.016 0.000 1.002 21 V CB -0.799 31.030 31.823 0.010 0.000 0.641 21 V HN 0.269 nan 8.190 nan 0.000 0.449 22 V N 0.047 119.957 119.914 -0.006 0.000 2.222 22 V HA -0.334 3.786 4.120 0.000 0.000 0.252 22 V C 2.470 178.586 176.094 0.038 0.000 1.060 22 V CA 2.606 64.918 62.300 0.020 0.000 1.027 22 V CB -0.553 31.271 31.823 0.001 0.000 0.644 22 V HN 0.403 nan 8.190 nan 0.000 0.448 23 V N -0.182 119.748 119.914 0.026 0.000 2.380 23 V HA -0.320 3.800 4.120 0.000 0.000 0.251 23 V C 2.570 178.679 176.094 0.026 0.000 1.063 23 V CA 2.200 64.518 62.300 0.030 0.000 1.055 23 V CB -1.195 30.637 31.823 0.014 0.000 0.657 23 V HN 0.628 nan 8.190 nan 0.000 0.455 24 A N -0.516 122.316 122.820 0.020 0.000 1.845 24 A HA -0.216 4.104 4.320 0.000 0.000 0.215 24 A C 2.352 179.943 177.584 0.011 0.000 1.195 24 A CA 1.941 53.986 52.037 0.013 0.000 0.616 24 A CB -0.562 18.445 19.000 0.011 0.000 0.832 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 K N -0.191 120.220 120.400 0.018 0.000 2.032 25 K HA -0.174 4.146 4.320 0.000 0.000 0.209 25 K C 2.206 178.819 176.600 0.022 0.000 1.048 25 K CA 1.830 58.129 56.287 0.020 0.000 0.927 25 K CB -0.399 32.120 32.500 0.031 0.000 0.712 25 K HN 0.333 nan 8.250 nan 0.000 0.441 26 R N 0.879 121.399 120.500 0.034 0.000 2.080 26 R HA -0.049 4.291 4.340 0.000 0.000 0.236 26 R C 2.075 178.385 176.300 0.016 0.000 1.137 26 R CA 2.159 58.282 56.100 0.037 0.000 0.943 26 R CB -1.116 29.218 30.300 0.057 0.000 0.846 26 R HN 0.181 nan 8.270 nan 0.000 0.431 27 A N 0.388 123.216 122.820 0.013 0.000 1.883 27 A HA -0.209 4.111 4.320 0.000 0.000 0.217 27 A C 1.950 179.514 177.584 -0.035 0.000 1.186 27 A CA 1.642 53.673 52.037 -0.009 0.000 0.624 27 A CB -0.741 18.259 19.000 0.001 0.000 0.822 27 A HN 0.608 nan 8.150 nan 0.000 0.444 28 Q N -1.312 118.473 119.800 -0.025 0.000 2.408 28 Q HA -0.045 4.295 4.340 0.000 0.000 0.214 28 Q C 1.299 177.280 176.000 -0.032 0.000 0.957 28 Q CA 0.965 56.744 55.803 -0.040 0.000 0.965 28 Q CB 0.022 28.744 28.738 -0.025 0.000 0.991 28 Q HN 0.741 nan 8.270 nan 0.000 0.505 29 Q N -1.522 118.263 119.800 -0.024 0.000 2.506 29 Q HA 0.123 4.463 4.340 0.000 0.000 0.239 29 Q C 0.681 176.671 176.000 -0.016 0.000 0.782 29 Q CA -0.047 55.754 55.803 -0.002 0.000 0.972 29 Q CB -0.018 28.730 28.738 0.018 0.000 1.304 29 Q HN 0.359 nan 8.270 nan 0.000 0.534 30 L N 0.622 121.822 121.223 -0.038 0.000 2.239 30 L HA 0.158 4.498 4.340 0.000 0.000 0.214 30 L C 0.037 176.832 176.870 -0.126 0.000 1.144 30 L CA 1.078 55.872 54.840 -0.076 0.000 2.496 30 L CB -0.471 41.534 42.059 -0.091 0.000 2.295 30 L HN 0.316 nan 8.230 nan 0.000 0.967 31 L N 0.936 122.027 121.223 -0.221 0.000 2.597 31 L HA 0.018 4.358 4.340 0.000 0.000 0.261 31 L C 1.155 177.924 176.870 -0.169 0.000 1.389 31 L CA 0.640 55.336 54.840 -0.241 0.000 1.203 31 L CB -0.774 41.054 42.059 -0.384 0.000 1.401 31 L HN 0.483 nan 8.230 nan 0.000 0.443 32 R N -1.355 119.063 120.500 -0.137 0.000 2.428 32 R HA 0.139 4.479 4.340 0.000 0.000 0.193 32 R C 1.390 177.534 176.300 -0.260 0.000 0.852 32 R CA 0.440 56.427 56.100 -0.188 0.000 1.055 32 R CB 0.155 30.356 30.300 -0.166 0.000 1.343 32 R HN 0.323 nan 8.270 nan 0.000 0.655 33 H N -1.334 117.701 119.070 -0.058 0.000 2.006 33 H HA 0.409 4.965 4.556 0.000 0.000 0.189 33 H C 1.548 176.845 175.328 -0.053 0.000 0.887 33 H CA 1.328 57.349 56.048 -0.046 0.000 0.958 33 H CB 0.361 30.103 29.762 -0.034 0.000 1.163 33 H HN 0.180 nan 8.280 nan 0.000 0.364 34 R N -0.039 120.509 120.500 0.080 0.000 1.511 34 R HA 0.518 4.858 4.340 0.000 0.000 0.111 34 R C 1.707 177.979 176.300 -0.046 0.000 1.705 34 R CA 2.130 58.237 56.100 0.011 0.000 1.912 34 R CB -1.291 29.012 30.300 0.005 0.000 1.115 34 R HN 0.483 nan 8.270 nan 0.000 0.582 35 F N -2.721 117.185 119.950 -0.074 0.000 1.161 35 F HA 0.268 4.795 4.527 0.000 0.000 0.337 35 F C 1.550 177.299 175.800 -0.085 0.000 0.813 35 F CA 1.206 59.122 58.000 -0.140 0.000 2.636 35 F CB -1.196 37.725 39.000 -0.132 0.000 3.559 35 F HN 0.938 nan 8.300 nan 0.000 0.210 36 K N 1.470 121.848 120.400 -0.037 0.000 3.165 36 K HA 0.473 4.793 4.320 0.000 0.000 0.270 36 K C 0.464 177.065 176.600 0.001 0.000 1.111 36 K CA 0.638 56.921 56.287 -0.007 0.000 1.216 36 K CB -1.593 30.906 32.500 -0.001 0.000 1.229 36 K HN 0.783 nan 8.250 nan 0.000 0.435 37 N N -0.344 118.353 118.700 -0.005 0.000 2.257 37 N HA -0.010 4.730 4.740 0.000 0.000 0.200 37 N C 0.088 175.622 175.510 0.040 0.000 1.163 37 N CA 0.173 53.229 53.050 0.010 0.000 0.891 37 N CB 0.548 39.033 38.487 -0.004 0.000 1.067 37 N HN 0.440 nan 8.380 nan 0.000 0.497 38 T N 0.484 115.075 114.554 0.061 0.000 2.623 38 T HA 0.032 4.382 4.350 0.000 0.000 0.359 38 T C 1.483 176.254 174.700 0.118 0.000 1.077 38 T CA 0.502 62.691 62.100 0.149 0.000 1.075 38 T CB 1.090 70.097 68.868 0.232 0.000 0.999 38 T HN -0.112 nan 8.240 nan 0.000 0.548 39 V N -0.317 119.678 119.914 0.135 0.000 3.643 39 V HA 0.125 4.245 4.120 0.000 0.000 0.271 39 V C 1.290 177.424 176.094 0.068 0.000 1.698 39 V CA 0.004 62.353 62.300 0.082 0.000 1.113 39 V CB -0.186 31.676 31.823 0.065 0.000 0.930 39 V HN 0.728 nan 8.190 nan 0.000 0.395 40 L N 0.272 121.550 121.223 0.091 0.000 2.463 40 L HA 0.259 4.599 4.340 0.000 0.000 0.219 40 L C 2.774 179.648 176.870 0.008 0.000 1.088 40 L CA 1.107 55.959 54.840 0.019 0.000 0.849 40 L CB -0.778 41.254 42.059 -0.046 0.000 1.012 40 L HN 0.443 nan 8.230 nan 0.000 0.468 41 E N 1.459 121.707 120.200 0.081 0.000 2.335 41 E HA -0.260 4.090 4.350 0.000 0.000 0.236 41 E C -0.613 176.003 176.600 0.026 0.000 1.103 41 E CA 2.210 58.660 56.400 0.083 0.000 1.010 41 E CB -3.130 26.633 29.700 0.105 0.000 0.859 41 E HN 0.477 nan 8.360 nan 0.000 0.473 42 P HA 0.104 nan 4.420 nan 0.000 0.313 42 P C 1.206 178.495 177.300 -0.019 0.000 1.332 42 P CA 1.235 64.335 63.100 0.001 0.000 0.777 42 P CB -0.394 31.307 31.700 0.002 0.000 1.599 43 E N -0.446 119.742 120.200 -0.020 0.000 2.393 43 E HA -0.202 4.148 4.350 0.000 0.000 0.201 43 E C 1.192 177.763 176.600 -0.047 0.000 1.025 43 E CA 1.576 57.959 56.400 -0.029 0.000 0.856 43 E CB -1.175 28.512 29.700 -0.022 0.000 0.771 43 E HN 0.755 nan 8.360 nan 0.000 0.526 44 E N -1.003 119.164 120.200 -0.055 0.000 2.674 44 E HA 0.502 4.852 4.350 0.000 0.000 0.240 44 E C 0.140 176.660 176.600 -0.133 0.000 1.213 44 E CA -0.388 55.964 56.400 -0.081 0.000 1.357 44 E CB -0.035 29.629 29.700 -0.061 0.000 1.467 44 E HN 0.333 nan 8.360 nan 0.000 0.448 45 R N 1.801 122.204 120.500 -0.162 0.000 2.445 45 R HA 0.422 4.762 4.340 0.000 0.000 0.308 45 R C -2.894 173.190 176.300 -0.361 0.000 0.961 45 R CA -2.151 53.782 56.100 -0.278 0.000 0.862 45 R CB -0.048 30.148 30.300 -0.174 0.000 1.144 45 R HN 0.163 nan 8.270 nan 0.000 0.447 46 P HA 0.117 nan 4.420 nan 0.000 0.266 46 P C -1.020 176.061 177.300 -0.365 0.000 1.419 46 P CA 0.106 62.873 63.100 -0.557 0.000 1.112 46 P CB 0.062 31.198 31.700 -0.939 0.000 1.438 47 K N 2.797 123.080 120.400 -0.195 0.000 2.130 47 K HA 0.506 4.826 4.320 0.000 0.000 0.268 47 K C -0.028 176.540 176.600 -0.052 0.000 0.983 47 K CA -0.704 55.529 56.287 -0.091 0.000 0.893 47 K CB 1.630 34.091 32.500 -0.066 0.000 1.066 47 K HN 0.343 nan 8.250 nan 0.000 0.450 48 M N 3.093 122.687 119.600 -0.011 0.000 2.300 48 M HA 0.265 4.745 4.480 0.000 0.000 0.348 48 M C -0.627 175.675 176.300 0.003 0.000 1.151 48 M CA -0.517 54.784 55.300 0.002 0.000 1.046 48 M CB 1.040 33.657 32.600 0.028 0.000 1.647 48 M HN 0.537 nan 8.290 nan 0.000 0.451 49 R N 2.013 122.513 120.500 -0.001 0.000 2.531 49 R HA 0.506 4.847 4.340 0.000 0.000 0.273 49 R C -0.855 175.448 176.300 0.006 0.000 1.070 49 R CA -0.030 56.071 56.100 0.000 0.000 1.112 49 R CB 1.202 31.500 30.300 -0.003 0.000 1.049 49 R HN 0.695 nan 8.270 nan 0.000 0.508 50 T N 2.321 116.879 114.554 0.006 0.000 4.158 50 T HA 0.187 4.537 4.350 0.000 0.000 0.284 50 T C 0.764 175.469 174.700 0.007 0.000 0.649 50 T CA 0.353 62.458 62.100 0.008 0.000 0.927 50 T CB 0.561 69.437 68.868 0.013 0.000 1.172 50 T HN 0.714 nan 8.240 nan 0.000 0.479 51 L N 1.347 122.573 121.223 0.005 0.000 3.533 51 L HA -0.387 3.953 4.340 0.000 0.000 0.053 51 L C 2.499 179.372 176.870 0.005 0.000 4.304 51 L CA 4.053 58.896 54.840 0.005 0.000 0.731 51 L CB -2.496 39.566 42.059 0.005 0.000 3.468 51 L HN 0.996 nan 8.230 nan 0.000 0.716 52 E N -0.297 119.906 120.200 0.006 0.000 2.086 52 E HA 0.310 4.660 4.350 0.000 0.000 0.200 52 E C 2.709 179.313 176.600 0.006 0.000 1.012 52 E CA 3.784 60.188 56.400 0.006 0.000 0.812 52 E CB -0.815 28.890 29.700 0.008 0.000 0.743 52 E HN 3.005 nan 8.360 nan 0.000 0.453 53 G N -2.292 106.512 108.800 0.007 0.000 2.360 53 G HA2 0.411 4.371 3.960 0.000 0.000 0.276 53 G HA3 0.411 4.371 3.960 0.000 0.000 0.276 53 G C -1.235 173.669 174.900 0.007 0.000 1.256 53 G CA -0.273 44.831 45.100 0.006 0.000 0.890 53 G HN 0.498 nan 8.290 nan 0.000 0.486 54 L N -0.107 121.120 121.223 0.005 0.000 2.479 54 L HA 0.813 5.153 4.340 0.000 0.000 0.249 54 L C 0.649 177.528 176.870 0.015 0.000 1.178 54 L CA 0.859 55.702 54.840 0.005 0.000 0.811 54 L CB 0.893 42.950 42.059 -0.003 0.000 1.187 54 L HN 2.003 nan 8.230 nan 0.000 0.480 55 Y N -1.730 118.582 120.300 0.021 0.000 2.395 55 Y HA 0.364 4.915 4.550 0.000 0.000 0.341 55 Y C -0.163 175.778 175.900 0.068 0.000 1.429 55 Y CA -1.806 56.320 58.100 0.044 0.000 1.598 55 Y CB -1.490 36.998 38.460 0.045 0.000 1.277 55 Y HN 0.924 nan 8.280 nan 0.000 0.490 56 D N 1.116 121.585 120.400 0.115 0.000 2.438 56 D HA 0.414 5.054 4.640 0.000 0.000 0.230 56 D C -0.106 176.325 176.300 0.219 0.000 1.248 56 D CA 1.473 55.601 54.000 0.214 0.000 0.883 56 D CB 0.370 41.470 40.800 0.500 0.000 1.233 56 D HN 1.818 nan 8.370 nan 0.000 0.500 57 D N -1.978 118.607 120.400 0.307 0.000 2.256 57 D HA 0.480 5.120 4.640 0.000 0.000 0.246 57 D C -2.582 173.867 176.300 0.248 0.000 1.042 57 D CA -1.915 52.221 54.000 0.227 0.000 0.841 57 D CB 1.786 42.682 40.800 0.160 0.000 1.223 57 D HN 0.080 nan 8.370 nan 0.000 0.470 58 P HA 0.098 nan 4.420 nan 0.000 0.285 58 P C -0.821 176.500 177.300 0.035 0.000 1.521 58 P CA 0.011 63.136 63.100 0.042 0.000 0.792 58 P CB -0.272 31.440 31.700 0.019 0.000 1.613 59 N N 0.056 118.816 118.700 0.100 0.000 2.699 59 N HA 0.368 5.108 4.740 0.000 0.000 0.232 59 N C 1.260 176.829 175.510 0.098 0.000 1.027 59 N CA -0.272 52.830 53.050 0.087 0.000 0.920 59 N CB 0.287 38.837 38.487 0.104 0.000 1.148 59 N HN -0.141 nan 8.380 nan 0.000 0.509 60 A N 2.216 125.036 122.820 -0.001 0.000 1.891 60 A HA -0.307 4.013 4.320 0.000 0.000 0.221 60 A C 2.214 179.834 177.584 0.060 0.000 1.394 60 A CA 2.982 54.997 52.037 -0.037 0.000 0.730 60 A CB -1.535 17.433 19.000 -0.053 0.000 0.845 60 A HN 0.741 nan 8.150 nan 0.000 0.471 61 V N -2.164 117.783 119.914 0.054 0.000 2.363 61 V HA -0.309 3.811 4.120 0.000 0.000 0.254 61 V C 2.190 178.352 176.094 0.114 0.000 1.074 61 V CA 3.023 65.364 62.300 0.069 0.000 1.069 61 V CB -2.283 29.564 31.823 0.041 0.000 0.659 61 V HN 0.571 nan 8.190 nan 0.000 0.455 62 T N -0.448 114.197 114.554 0.151 0.000 2.597 62 T HA -0.267 4.083 4.350 0.000 0.000 0.267 62 T C 1.391 176.213 174.700 0.203 0.000 1.053 62 T CA 2.659 64.856 62.100 0.162 0.000 1.165 62 T CB -0.560 68.427 68.868 0.199 0.000 0.863 62 T HN 0.724 nan 8.240 nan 0.000 0.427 63 W N 1.453 122.749 121.300 -0.008 0.000 2.355 63 W HA 0.153 4.813 4.660 0.000 0.000 0.309 63 W C 2.770 179.286 176.519 -0.005 0.000 1.206 63 W CA 0.422 57.764 57.345 -0.005 0.000 1.284 63 W CB -1.434 28.025 29.460 -0.002 0.000 1.145 63 W HN 0.318 nan 8.180 nan 0.000 0.502 64 A N 0.758 123.731 122.820 0.254 0.000 1.912 64 A HA -0.362 3.958 4.320 0.000 0.000 0.217 64 A C 2.025 179.665 177.584 0.093 0.000 1.309 64 A CA 3.000 55.120 52.037 0.137 0.000 0.726 64 A CB -1.313 17.740 19.000 0.088 0.000 0.840 64 A HN 0.272 nan 8.150 nan 0.000 0.473 65 M N -0.979 118.656 119.600 0.057 0.000 2.113 65 M HA -0.282 4.198 4.480 0.000 0.000 0.255 65 M C 2.042 178.351 176.300 0.015 0.000 1.073 65 M CA 2.508 57.818 55.300 0.016 0.000 1.091 65 M CB -0.653 31.934 32.600 -0.021 0.000 1.309 65 M HN 0.407 nan 8.290 nan 0.000 0.407 66 K N -0.386 120.024 120.400 0.015 0.000 2.439 66 K HA -0.118 4.202 4.320 0.000 0.000 0.197 66 K C 1.815 178.423 176.600 0.013 0.000 1.041 66 K CA 0.739 57.022 56.287 -0.006 0.000 0.970 66 K CB -0.096 32.377 32.500 -0.045 0.000 0.773 66 K HN 0.451 nan 8.250 nan 0.000 0.479 67 E N 0.698 120.933 120.200 0.058 0.000 2.276 67 E HA -0.088 4.262 4.350 0.000 0.000 0.193 67 E C 1.830 178.467 176.600 0.061 0.000 0.983 67 E CA 0.159 56.604 56.400 0.075 0.000 0.861 67 E CB 0.244 30.026 29.700 0.137 0.000 0.817 67 E HN 0.113 nan 8.360 nan 0.000 0.485 68 L N 1.211 122.472 121.223 0.063 0.000 2.023 68 L HA -0.056 4.284 4.340 0.000 0.000 0.205 68 L C 2.207 179.110 176.870 0.054 0.000 1.073 68 L CA 1.350 56.232 54.840 0.070 0.000 0.745 68 L CB -0.759 41.349 42.059 0.080 0.000 0.900 68 L HN 0.263 nan 8.230 nan 0.000 0.435 69 L N -0.609 120.634 121.223 0.033 0.000 2.551 69 L HA -0.141 4.199 4.340 0.000 0.000 0.230 69 L C 1.837 178.716 176.870 0.015 0.000 1.163 69 L CA 1.670 56.521 54.840 0.018 0.000 0.826 69 L CB -0.880 41.176 42.059 -0.004 0.000 0.943 69 L HN 0.391 nan 8.230 nan 0.000 0.452 70 T N -1.402 113.163 114.554 0.019 0.000 2.559 70 T HA 0.172 4.523 4.350 0.000 0.000 0.251 70 T C 1.309 176.015 174.700 0.010 0.000 1.122 70 T CA 1.193 63.300 62.100 0.012 0.000 1.231 70 T CB -0.386 68.493 68.868 0.018 0.000 0.881 70 T HN 0.488 nan 8.240 nan 0.000 0.397 71 G N 0.028 108.834 108.800 0.010 0.000 4.212 71 G HA2 0.079 4.039 3.960 0.000 0.000 0.199 71 G HA3 0.079 4.039 3.960 0.000 0.000 0.199 71 G C 0.603 175.495 174.900 -0.014 0.000 0.986 71 G CA -0.454 44.645 45.100 -0.002 0.000 0.985 71 G HN 0.086 nan 8.290 nan 0.000 0.378 72 R N 0.464 120.960 120.500 -0.007 0.000 3.380 72 R HA 0.500 4.840 4.340 0.000 0.000 0.179 72 R C 1.259 177.542 176.300 -0.029 0.000 0.819 72 R CA 0.471 56.562 56.100 -0.016 0.000 1.282 72 R CB -1.243 29.058 30.300 0.001 0.000 0.641 72 R HN 0.680 nan 8.270 nan 0.000 0.478 73 L N -3.615 117.594 121.223 -0.023 0.000 3.132 73 L HA -0.263 4.077 4.340 0.000 0.000 0.337 73 L C 0.026 176.832 176.870 -0.107 0.000 1.073 73 L CA 1.148 55.972 54.840 -0.026 0.000 1.228 73 L CB -1.435 40.637 42.059 0.021 0.000 1.124 73 L HN 0.702 nan 8.230 nan 0.000 0.475 74 F N -1.027 118.839 119.950 -0.140 0.000 2.890 74 F HA 0.712 5.239 4.527 0.000 0.000 0.326 74 F C -1.334 174.356 175.800 -0.185 0.000 1.143 74 F CA -0.767 57.032 58.000 -0.335 0.000 0.906 74 F CB 1.015 39.895 39.000 -0.200 0.000 1.303 74 F HN 1.204 nan 8.300 nan 0.000 0.447 75 F N -0.424 119.536 119.950 0.017 0.000 2.713 75 F HA 1.003 5.530 4.527 0.000 0.000 0.311 75 F C 0.251 176.062 175.800 0.018 0.000 1.141 75 F CA -1.803 56.209 58.000 0.018 0.000 0.939 75 F CB 1.345 40.358 39.000 0.022 0.000 1.325 75 F HN 2.386 nan 8.300 nan 0.000 0.453 76 G N 1.289 110.277 108.800 0.313 0.000 2.390 76 G HA2 0.096 4.056 3.960 0.000 0.000 0.202 76 G HA3 0.096 4.056 3.960 0.000 0.000 0.202 76 G C -1.087 173.879 174.900 0.111 0.000 1.210 76 G CA -0.085 45.133 45.100 0.197 0.000 1.271 76 G HN 0.976 nan 8.290 nan 0.000 0.543 77 E N 2.262 122.510 120.200 0.080 0.000 2.989 77 E HA 0.371 4.722 4.350 0.000 0.000 0.224 77 E C 0.260 176.884 176.600 0.040 0.000 1.175 77 E CA -0.348 56.084 56.400 0.053 0.000 1.300 77 E CB -0.464 29.262 29.700 0.043 0.000 1.422 77 E HN 0.665 nan 8.360 nan 0.000 0.439 78 N N 0.924 119.648 118.700 0.040 0.000 2.457 78 N HA 0.280 5.020 4.740 0.000 0.000 0.290 78 N C 0.066 175.590 175.510 0.023 0.000 1.232 78 N CA -0.718 52.346 53.050 0.024 0.000 0.852 78 N CB 0.860 39.355 38.487 0.013 0.000 1.313 78 N HN 0.196 nan 8.380 nan 0.000 0.522 79 L N -1.381 119.851 121.223 0.015 0.000 3.717 79 L HA -0.292 4.048 4.340 0.000 0.000 0.414 79 L C 2.027 178.907 176.870 0.017 0.000 1.228 79 L CA 0.569 55.418 54.840 0.015 0.000 0.918 79 L CB -2.324 39.746 42.059 0.018 0.000 1.865 79 L HN 0.644 nan 8.230 nan 0.000 0.922 80 V N -0.455 119.468 119.914 0.016 0.000 2.295 80 V HA -0.249 3.871 4.120 0.000 0.000 0.262 80 V C 0.148 176.251 176.094 0.015 0.000 1.098 80 V CA 2.795 65.105 62.300 0.016 0.000 1.095 80 V CB -1.608 30.223 31.823 0.013 0.000 0.704 80 V HN 0.548 nan 8.190 nan 0.000 0.454 81 P HA 0.367 nan 4.420 nan 0.000 0.256 81 P C 0.655 177.962 177.300 0.012 0.000 1.688 81 P CA 0.847 63.953 63.100 0.011 0.000 1.162 81 P CB 0.113 31.818 31.700 0.008 0.000 1.870 82 E N 2.876 123.085 120.200 0.015 0.000 2.114 82 E HA -0.258 4.092 4.350 0.000 0.000 0.199 82 E C 1.323 177.931 176.600 0.014 0.000 1.008 82 E CA 1.919 58.330 56.400 0.017 0.000 0.810 82 E CB -1.010 28.700 29.700 0.018 0.000 0.739 82 E HN 0.485 nan 8.360 nan 0.000 0.456 83 D N 0.271 120.678 120.400 0.010 0.000 2.108 83 D HA -0.179 4.461 4.640 0.000 0.000 0.190 83 D C 2.036 178.339 176.300 0.005 0.000 0.995 83 D CA 1.667 55.672 54.000 0.007 0.000 0.834 83 D CB -0.376 40.427 40.800 0.005 0.000 0.967 83 D HN 0.438 nan 8.370 nan 0.000 0.446 84 R N 0.146 120.649 120.500 0.005 0.000 2.339 84 R HA 0.013 4.353 4.340 0.000 0.000 0.199 84 R C 1.963 178.266 176.300 0.005 0.000 1.018 84 R CA -0.051 56.051 56.100 0.003 0.000 1.036 84 R CB -0.076 30.225 30.300 0.003 0.000 0.899 84 R HN 0.129 nan 8.270 nan 0.000 0.473 85 L N -0.122 121.107 121.223 0.009 0.000 2.307 85 L HA 0.006 4.346 4.340 0.000 0.000 0.211 85 L C 2.241 179.119 176.870 0.014 0.000 1.099 85 L CA 1.764 56.612 54.840 0.013 0.000 0.816 85 L CB -0.089 41.981 42.059 0.019 0.000 0.952 85 L HN 0.122 nan 8.230 nan 0.000 0.455 86 Q N -0.551 119.255 119.800 0.011 0.000 2.396 86 Q HA 0.197 4.537 4.340 0.000 0.000 0.220 86 Q C 2.227 178.223 176.000 -0.008 0.000 0.900 86 Q CA 0.943 56.752 55.803 0.010 0.000 0.925 86 Q CB -0.666 28.082 28.738 0.018 0.000 1.065 86 Q HN 0.535 nan 8.270 nan 0.000 0.535 87 K N 0.522 120.917 120.400 -0.008 0.000 2.116 87 K HA 0.145 4.465 4.320 0.000 0.000 0.203 87 K C 2.228 178.818 176.600 -0.016 0.000 1.052 87 K CA 1.690 57.968 56.287 -0.016 0.000 0.952 87 K CB -1.232 31.262 32.500 -0.011 0.000 0.729 87 K HN 0.806 nan 8.250 nan 0.000 0.446 88 E N 0.866 121.061 120.200 -0.009 0.000 2.267 88 E HA -0.135 4.215 4.350 0.000 0.000 0.197 88 E C 2.011 178.604 176.600 -0.011 0.000 0.998 88 E CA 1.564 57.960 56.400 -0.008 0.000 0.830 88 E CB -0.743 28.956 29.700 -0.002 0.000 0.751 88 E HN 0.541 nan 8.360 nan 0.000 0.491 89 M N 0.070 119.661 119.600 -0.015 0.000 2.229 89 M HA -0.057 4.423 4.480 0.000 0.000 0.264 89 M C 2.239 178.517 176.300 -0.036 0.000 1.063 89 M CA 1.746 57.032 55.300 -0.023 0.000 1.114 89 M CB -0.685 31.898 32.600 -0.028 0.000 1.387 89 M HN 0.674 nan 8.290 nan 0.000 0.420 90 E N 0.642 120.818 120.200 -0.040 0.000 2.153 90 E HA -0.215 4.135 4.350 0.000 0.000 0.194 90 E C 2.115 178.698 176.600 -0.029 0.000 0.988 90 E CA 0.948 57.323 56.400 -0.042 0.000 0.811 90 E CB -0.069 29.608 29.700 -0.039 0.000 0.746 90 E HN 0.394 nan 8.360 nan 0.000 0.466 91 R N -0.415 120.072 120.500 -0.021 0.000 2.249 91 R HA -0.068 4.272 4.340 0.000 0.000 0.230 91 R C -0.240 176.052 176.300 -0.014 0.000 1.121 91 R CA 0.730 56.822 56.100 -0.015 0.000 0.997 91 R CB 0.044 30.338 30.300 -0.011 0.000 0.867 91 R HN 0.070 nan 8.270 nan 0.000 0.465 92 L N -0.933 120.280 121.223 -0.016 0.000 2.573 92 L HA 0.232 4.572 4.340 0.000 0.000 0.260 92 L C -0.687 176.173 176.870 -0.018 0.000 0.997 92 L CA -0.467 54.364 54.840 -0.013 0.000 0.890 92 L CB 0.706 42.760 42.059 -0.008 0.000 1.179 92 L HN 0.135 nan 8.230 nan 0.000 0.439 93 Y N 1.795 122.083 120.300 -0.019 0.000 2.737 93 Y HA -0.151 4.399 4.550 0.000 0.000 0.173 93 Y C -2.083 173.799 175.900 -0.029 0.000 1.658 93 Y CA 0.156 58.243 58.100 -0.022 0.000 1.207 93 Y CB -1.860 36.592 38.460 -0.014 0.000 1.810 93 Y HN 0.502 nan 8.280 nan 0.000 0.293 94 P HA 0.845 nan 4.420 nan 0.000 0.328 94 P C 0.835 178.085 177.300 -0.084 0.000 1.257 94 P CA 1.282 64.334 63.100 -0.080 0.000 0.795 94 P CB 0.424 32.045 31.700 -0.131 0.000 1.903 95 T N -2.272 112.181 114.554 -0.168 0.000 0.542 95 T HA 0.170 4.520 4.350 0.000 0.000 0.774 95 T C 0.498 175.198 174.700 -0.000 0.000 0.992 95 T CA 2.474 64.507 62.100 -0.112 0.000 4.076 95 T CB -2.084 66.736 68.868 -0.080 0.000 2.303 95 T HN 0.893 nan 8.240 nan 0.000 0.398 96 E N -1.206 119.007 120.200 0.023 0.000 3.240 96 E HA 0.992 5.342 4.350 0.000 0.000 0.103 96 E C 0.272 176.882 176.600 0.017 0.000 1.246 96 E CA 1.220 57.640 56.400 0.035 0.000 0.790 96 E CB -0.737 29.003 29.700 0.067 0.000 2.027 96 E HN 2.607 nan 8.360 nan 0.000 0.511 97 E N -0.764 119.448 120.200 0.019 0.000 2.429 97 E HA 0.668 5.018 4.350 0.000 0.000 0.280 97 E C -0.956 175.650 176.600 0.011 0.000 1.068 97 E CA 0.047 56.453 56.400 0.011 0.000 0.837 97 E CB 1.280 30.983 29.700 0.005 0.000 1.357 97 E HN 0.708 nan 8.360 nan 0.000 0.455 98 E N 0.000 120.204 120.200 0.007 0.000 2.725 98 E HA 0.000 4.350 4.350 0.000 0.000 0.291 98 E CA 0.000 56.403 56.400 0.005 0.000 0.976 98 E CB 0.000 29.704 29.700 0.007 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440