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 1x7v_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHXSTPLTLI ATITAAPGHA EALERELRAL VAPSRAEAGC LQYDLHQDRH DATA SEQUENCE DSHLFYXIEQ WRDDAALERH QNTEHFLRFS RGNEALLQNV KIDQLYRLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.010 3.960 0.083 0.000 0.244 -1 G C 0.000 174.968 174.900 0.113 0.000 0.946 -1 G CA 0.000 45.137 45.100 0.062 0.000 0.502 3 T N 4.260 118.828 114.554 0.024 0.000 2.867 3 T HA 0.272 4.672 4.350 0.083 0.000 0.297 3 T C -2.276 172.521 174.700 0.162 0.000 0.989 3 T CA -0.135 62.011 62.100 0.076 0.000 1.159 3 T CB -0.219 68.698 68.868 0.082 0.000 0.928 3 T HN 0.227 nan 8.240 nan 0.000 0.538 4 P HA 0.139 nan 4.420 nan 0.000 0.270 4 P C -0.459 176.977 177.300 0.226 0.000 1.223 4 P CA -0.765 62.426 63.100 0.152 0.000 0.785 4 P CB 0.390 32.126 31.700 0.060 0.000 0.923 5 L N 2.502 123.837 121.223 0.187 0.000 2.315 5 L HA 0.252 4.642 4.340 0.083 0.000 0.283 5 L C -0.249 176.621 176.870 -0.001 0.000 1.089 5 L CA 0.687 55.528 54.840 0.002 0.000 0.833 5 L CB -0.310 41.798 42.059 0.082 0.000 1.170 5 L HN 0.255 nan 8.230 nan 0.000 0.442 6 T N 6.212 120.704 114.554 -0.103 0.000 2.806 6 T HA 0.572 4.972 4.350 0.083 0.000 0.290 6 T C -0.532 174.149 174.700 -0.032 0.000 0.966 6 T CA -0.256 61.814 62.100 -0.050 0.000 1.060 6 T CB 0.829 69.666 68.868 -0.052 0.000 0.927 6 T HN 0.291 nan 8.240 nan 0.000 0.485 7 L N 3.783 125.030 121.223 0.039 0.000 2.365 7 L HA 0.607 4.997 4.340 0.083 0.000 0.273 7 L C -0.466 176.428 176.870 0.041 0.000 1.000 7 L CA -0.459 54.420 54.840 0.064 0.000 0.819 7 L CB 1.651 43.810 42.059 0.168 0.000 1.284 7 L HN 0.618 nan 8.230 nan 0.000 0.418 8 I N 2.727 123.323 120.570 0.042 0.000 2.382 8 I HA 0.613 4.833 4.170 0.083 0.000 0.286 8 I C -0.131 176.040 176.117 0.090 0.000 1.002 8 I CA -0.594 60.739 61.300 0.055 0.000 1.135 8 I CB 1.800 39.826 38.000 0.045 0.000 1.288 8 I HN 0.665 nan 8.210 nan 0.000 0.448 9 A N 4.477 127.358 122.820 0.101 0.000 2.260 9 A HA 0.697 5.067 4.320 0.083 0.000 0.314 9 A C -0.146 177.497 177.584 0.099 0.000 1.257 9 A CA -0.354 51.745 52.037 0.104 0.000 0.871 9 A CB 0.483 19.544 19.000 0.102 0.000 1.166 9 A HN 0.623 nan 8.150 nan 0.000 0.522 10 T N 3.585 118.179 114.554 0.068 0.000 2.756 10 T HA 0.541 4.941 4.350 0.083 0.000 0.290 10 T C -0.356 174.325 174.700 -0.033 0.000 0.985 10 T CA 0.215 62.289 62.100 -0.043 0.000 0.955 10 T CB -0.008 68.865 68.868 0.008 0.000 0.930 10 T HN 0.444 nan 8.240 nan 0.000 0.451 11 I N 3.048 123.584 120.570 -0.056 0.000 2.410 11 I HA 0.317 4.537 4.170 0.083 0.000 0.286 11 I C 0.122 176.297 176.117 0.098 0.000 1.009 11 I CA -0.643 60.696 61.300 0.064 0.000 1.111 11 I CB 1.870 39.943 38.000 0.121 0.000 1.262 11 I HN 0.445 nan 8.210 nan 0.000 0.443 12 T N 5.341 119.956 114.554 0.101 0.000 2.758 12 T HA 0.586 4.986 4.350 0.083 0.000 0.285 12 T C 0.270 175.080 174.700 0.182 0.000 0.981 12 T CA -0.536 61.641 62.100 0.129 0.000 0.965 12 T CB 1.348 70.264 68.868 0.080 0.000 0.927 12 T HN 0.648 nan 8.240 nan 0.000 0.448 13 A N 2.952 125.934 122.820 0.269 0.000 2.425 13 A HA 0.675 5.045 4.320 0.083 0.000 0.249 13 A C 0.836 178.613 177.584 0.321 0.000 1.084 13 A CA -0.650 51.549 52.037 0.270 0.000 0.781 13 A CB -0.083 19.063 19.000 0.243 0.000 1.019 13 A HN 1.062 nan 8.150 nan 0.000 0.490 14 A N 3.587 126.560 122.820 0.255 0.000 2.445 14 A HA 0.536 4.906 4.320 0.083 0.000 0.242 14 A C -2.285 175.523 177.584 0.373 0.000 1.075 14 A CA -1.182 51.006 52.037 0.251 0.000 0.777 14 A CB -0.648 18.471 19.000 0.197 0.000 1.013 14 A HN 0.635 nan 8.150 nan 0.000 0.493 15 P HA 0.173 nan 4.420 nan 0.000 0.260 15 P C 0.986 178.377 177.300 0.151 0.000 1.172 15 P CA 2.078 65.237 63.100 0.099 0.000 0.760 15 P CB 0.378 32.073 31.700 -0.009 0.000 0.773 16 G N 2.611 111.555 108.800 0.239 0.000 2.176 16 G HA2 -0.241 3.769 3.960 0.083 0.000 0.253 16 G HA3 -0.241 3.769 3.960 0.083 0.000 0.253 16 G C 0.582 175.324 174.900 -0.264 0.000 0.979 16 G CA -0.203 44.870 45.100 -0.044 0.000 0.641 16 G HN 0.695 nan 8.290 nan 0.000 0.530 17 H N -0.906 118.260 119.070 0.160 0.000 2.662 17 H HA 0.526 5.134 4.556 0.087 0.000 0.268 17 H C 2.102 177.396 175.328 -0.056 0.000 1.152 17 H CA 0.598 56.670 56.048 0.040 0.000 1.072 17 H CB 0.444 30.236 29.762 0.050 0.000 1.660 17 H HN 0.496 nan 8.280 nan 0.000 0.584 18 A N 0.757 123.475 122.820 -0.170 0.000 1.969 18 A HA -0.109 4.261 4.320 0.083 0.000 0.218 18 A C 2.115 179.692 177.584 -0.012 0.000 1.169 18 A CA 1.071 52.999 52.037 -0.183 0.000 0.635 18 A CB 0.146 18.849 19.000 -0.496 0.000 0.810 18 A HN 0.162 nan 8.150 nan 0.000 0.445 19 E N 0.054 120.250 120.200 -0.008 0.000 2.072 19 E HA -0.065 4.335 4.350 0.083 0.000 0.190 19 E C 2.372 178.974 176.600 0.004 0.000 0.982 19 E CA 1.181 57.589 56.400 0.013 0.000 0.803 19 E CB -0.638 29.072 29.700 0.017 0.000 0.755 19 E HN 0.550 nan 8.360 nan 0.000 0.453 20 A N 1.371 124.210 122.820 0.032 0.000 1.902 20 A HA -0.155 4.215 4.320 0.083 0.000 0.217 20 A C 2.266 179.849 177.584 -0.001 0.000 1.181 20 A CA 1.254 53.312 52.037 0.034 0.000 0.623 20 A CB -0.608 18.443 19.000 0.086 0.000 0.818 20 A HN 0.227 nan 8.150 nan 0.000 0.443 21 L N 0.082 121.293 121.223 -0.020 0.000 2.017 21 L HA -0.141 4.249 4.340 0.083 0.000 0.208 21 L C 2.345 179.072 176.870 -0.238 0.000 1.073 21 L CA 2.666 57.462 54.840 -0.074 0.000 0.745 21 L CB -0.589 41.428 42.059 -0.070 0.000 0.894 21 L HN 0.620 nan 8.230 nan 0.000 0.432 22 E N -0.458 119.534 120.200 -0.348 0.000 2.077 22 E HA -0.312 4.088 4.350 0.083 0.000 0.193 22 E C 2.427 178.912 176.600 -0.192 0.000 0.989 22 E CA 1.227 57.362 56.400 -0.442 0.000 0.800 22 E CB -0.259 29.321 29.700 -0.201 0.000 0.746 22 E HN 0.481 nan 8.360 nan 0.000 0.452 23 R N 0.370 120.815 120.500 -0.092 0.000 2.096 23 R HA -0.193 4.197 4.340 0.083 0.000 0.240 23 R C 1.934 178.221 176.300 -0.021 0.000 1.139 23 R CA 1.880 57.958 56.100 -0.038 0.000 0.952 23 R CB -0.124 30.170 30.300 -0.010 0.000 0.854 23 R HN 0.191 nan 8.270 nan 0.000 0.436 24 E N 0.614 120.817 120.200 0.005 0.000 2.107 24 E HA -0.126 4.274 4.350 0.083 0.000 0.191 24 E C 2.175 178.792 176.600 0.029 0.000 0.982 24 E CA 0.846 57.307 56.400 0.101 0.000 0.809 24 E CB -0.105 29.745 29.700 0.249 0.000 0.756 24 E HN 0.441 nan 8.360 nan 0.000 0.459 25 L N 0.308 121.470 121.223 -0.102 0.000 2.109 25 L HA -0.075 4.315 4.340 0.083 0.000 0.207 25 L C 2.649 179.454 176.870 -0.109 0.000 1.086 25 L CA 0.831 55.530 54.840 -0.236 0.000 0.760 25 L CB -0.294 41.573 42.059 -0.320 0.000 0.910 25 L HN 0.008 nan 8.230 nan 0.000 0.437 26 R N 0.133 120.583 120.500 -0.083 0.000 2.105 26 R HA -0.162 4.228 4.340 0.083 0.000 0.239 26 R C 2.395 178.687 176.300 -0.013 0.000 1.135 26 R CA 1.333 57.413 56.100 -0.035 0.000 0.967 26 R CB -0.497 29.784 30.300 -0.032 0.000 0.861 26 R HN 0.351 nan 8.270 nan 0.000 0.442 27 A N 0.999 123.812 122.820 -0.010 0.000 2.024 27 A HA -0.139 4.231 4.320 0.083 0.000 0.220 27 A C 2.063 179.646 177.584 -0.002 0.000 1.164 27 A CA 1.199 53.236 52.037 0.001 0.000 0.643 27 A CB -0.419 18.599 19.000 0.029 0.000 0.806 27 A HN 0.214 nan 8.150 nan 0.000 0.451 28 L N -0.915 120.319 121.223 0.018 0.000 2.313 28 L HA -0.079 4.311 4.340 0.083 0.000 0.214 28 L C 2.334 179.168 176.870 -0.060 0.000 1.119 28 L CA 0.318 55.188 54.840 0.051 0.000 0.809 28 L CB -0.282 41.869 42.059 0.152 0.000 0.933 28 L HN 0.233 nan 8.230 nan 0.000 0.449 29 V N 0.099 120.023 119.914 0.017 0.000 2.270 29 V HA -0.253 3.917 4.120 0.083 0.000 0.245 29 V C 2.732 178.768 176.094 -0.097 0.000 1.043 29 V CA 1.904 64.239 62.300 0.059 0.000 1.014 29 V CB -0.783 31.108 31.823 0.113 0.000 0.645 29 V HN 0.462 nan 8.190 nan 0.000 0.447 30 A N 0.708 123.466 122.820 -0.103 0.000 1.873 30 A HA -0.079 4.291 4.320 0.083 0.000 0.215 30 A C 0.588 178.055 177.584 -0.195 0.000 1.186 30 A CA 1.950 53.916 52.037 -0.118 0.000 0.616 30 A CB -1.936 17.012 19.000 -0.086 0.000 0.823 30 A HN 0.569 nan 8.150 nan 0.000 0.442 31 P HA -0.050 nan 4.420 nan 0.000 0.218 31 P C 1.575 178.604 177.300 -0.453 0.000 1.149 31 P CA 1.671 64.499 63.100 -0.454 0.000 0.817 31 P CB -0.114 31.090 31.700 -0.825 0.000 0.785 32 S N -0.304 115.103 115.700 -0.488 0.000 2.355 32 S HA -0.079 4.441 4.470 0.083 0.000 0.222 32 S C 1.934 176.365 174.600 -0.280 0.000 1.031 32 S CA 0.892 58.897 58.200 -0.325 0.000 0.993 32 S CB -0.628 61.957 63.200 -1.025 0.000 0.859 32 S HN 0.154 nan 8.310 nan 0.000 0.453 33 R N 1.271 121.608 120.500 -0.272 0.000 2.117 33 R HA -0.083 4.307 4.340 0.083 0.000 0.243 33 R C 2.379 178.617 176.300 -0.102 0.000 1.143 33 R CA 1.348 57.361 56.100 -0.146 0.000 0.968 33 R CB -0.469 29.778 30.300 -0.088 0.000 0.863 33 R HN 0.420 nan 8.270 nan 0.000 0.444 34 A N 1.172 123.939 122.820 -0.088 0.000 2.066 34 A HA -0.068 4.302 4.320 0.083 0.000 0.218 34 A C 0.446 178.029 177.584 -0.001 0.000 1.157 34 A CA 0.345 52.355 52.037 -0.045 0.000 0.670 34 A CB -0.087 18.883 19.000 -0.049 0.000 0.804 34 A HN 0.289 nan 8.150 nan 0.000 0.453 35 E N -0.298 119.924 120.200 0.038 0.000 2.414 35 E HA 0.263 4.663 4.350 0.083 0.000 0.263 35 E C 1.310 177.964 176.600 0.090 0.000 1.000 35 E CA -0.057 56.414 56.400 0.119 0.000 0.914 35 E CB 0.663 30.526 29.700 0.272 0.000 0.948 35 E HN 0.374 nan 8.360 nan 0.000 0.444 36 A N 3.752 126.625 122.820 0.087 0.000 1.927 36 A HA -0.189 4.180 4.320 0.083 0.000 0.220 36 A C 1.977 179.604 177.584 0.072 0.000 1.185 36 A CA 1.979 54.053 52.037 0.062 0.000 0.639 36 A CB -0.636 18.399 19.000 0.058 0.000 0.820 36 A HN 0.746 nan 8.150 nan 0.000 0.451 37 G N -2.218 106.666 108.800 0.141 0.000 3.088 37 G HA2 0.219 4.228 3.960 0.083 0.000 0.212 37 G HA3 0.219 4.228 3.960 0.083 0.000 0.212 37 G C 0.362 175.358 174.900 0.160 0.000 1.173 37 G CA 0.566 45.774 45.100 0.181 0.000 0.779 37 G HN 0.529 nan 8.290 nan 0.000 0.540 38 C N 1.271 120.563 119.300 -0.012 0.000 2.325 38 C HA 0.551 5.061 4.460 0.083 0.000 0.347 38 C C 1.698 176.503 174.990 -0.309 0.000 1.263 38 C CA -0.768 57.973 59.018 -0.460 0.000 1.806 38 C CB -0.464 26.950 27.740 -0.543 0.000 2.405 38 C HN 0.358 nan 8.230 nan 0.000 0.537 39 L N 3.588 124.606 121.223 -0.342 0.000 2.416 39 L HA 0.246 4.636 4.340 0.083 0.000 0.216 39 L C 0.831 177.581 176.870 -0.200 0.000 1.098 39 L CA 0.602 55.319 54.840 -0.205 0.000 0.840 39 L CB -0.376 41.594 42.059 -0.148 0.000 0.981 39 L HN 0.770 nan 8.230 nan 0.000 0.462 40 Q N -0.675 118.954 119.800 -0.284 0.000 2.438 40 Q HA 0.231 4.621 4.340 0.083 0.000 0.272 40 Q C -2.123 173.767 176.000 -0.185 0.000 0.994 40 Q CA -0.562 55.130 55.803 -0.184 0.000 0.887 40 Q CB 2.370 31.022 28.738 -0.144 0.000 1.432 40 Q HN 0.046 nan 8.270 nan 0.000 0.392 41 Y N 2.734 122.900 120.300 -0.223 0.000 2.325 41 Y HA 0.349 4.944 4.550 0.075 0.000 0.336 41 Y C -1.859 173.985 175.900 -0.093 0.000 1.130 41 Y CA -0.494 57.504 58.100 -0.171 0.000 1.264 41 Y CB 1.188 39.532 38.460 -0.193 0.000 1.128 41 Y HN 0.598 nan 8.280 nan 0.000 0.469 42 D N 4.906 125.215 120.400 -0.151 0.000 2.505 42 D HA 0.315 5.005 4.640 0.083 0.000 0.249 42 D C -1.424 174.743 176.300 -0.221 0.000 1.082 42 D CA -0.417 53.493 54.000 -0.149 0.000 0.839 42 D CB 2.804 43.546 40.800 -0.095 0.000 1.317 42 D HN 0.429 nan 8.370 nan 0.000 0.497 43 L N 3.269 124.325 121.223 -0.278 0.000 2.295 43 L HA 0.429 4.819 4.340 0.083 0.000 0.285 43 L C -1.086 175.593 176.870 -0.319 0.000 1.035 43 L CA -0.064 54.686 54.840 -0.149 0.000 0.806 43 L CB 0.780 42.809 42.059 -0.050 0.000 1.214 43 L HN 0.379 nan 8.230 nan 0.000 0.426 44 H N 1.996 121.154 119.070 0.148 0.000 2.821 44 H HA 0.550 5.155 4.556 0.080 0.000 0.373 44 H C -1.168 174.318 175.328 0.263 0.000 1.165 44 H CA -0.679 55.472 56.048 0.172 0.000 1.154 44 H CB 1.449 31.292 29.762 0.135 0.000 1.765 44 H HN 0.617 nan 8.280 nan 0.000 0.549 45 Q N 1.083 121.050 119.800 0.278 0.000 2.282 45 Q HA 0.220 4.610 4.340 0.083 0.000 0.260 45 Q C -0.873 175.174 176.000 0.077 0.000 0.964 45 Q CA -1.003 54.824 55.803 0.040 0.000 0.880 45 Q CB 1.485 30.183 28.738 -0.068 0.000 1.286 45 Q HN 0.720 nan 8.270 nan 0.000 0.445 46 D N 1.279 121.714 120.400 0.059 0.000 2.525 46 D HA -0.101 4.589 4.640 0.083 0.000 0.235 46 D C 1.160 177.433 176.300 -0.046 0.000 1.137 46 D CA 0.459 54.536 54.000 0.129 0.000 0.868 46 D CB 0.797 41.674 40.800 0.128 0.000 1.180 46 D HN 0.545 nan 8.370 nan 0.000 0.465 47 R N 2.229 122.653 120.500 -0.127 0.000 2.120 47 R HA -0.162 4.228 4.340 0.083 0.000 0.234 47 R C 0.509 176.578 176.300 -0.386 0.000 1.123 47 R CA 1.523 57.435 56.100 -0.312 0.000 0.975 47 R CB -0.020 29.981 30.300 -0.498 0.000 0.866 47 R HN 0.684 nan 8.270 nan 0.000 0.446 48 H N -1.797 117.279 119.070 0.009 0.000 2.785 48 H HA 0.269 4.874 4.556 0.082 0.000 0.268 48 H C -1.124 174.206 175.328 0.004 0.000 1.153 48 H CA -0.394 55.657 56.048 0.006 0.000 1.111 48 H CB 0.856 30.622 29.762 0.007 0.000 1.633 48 H HN 0.046 nan 8.280 nan 0.000 0.576 49 D N 0.341 120.781 120.400 0.066 0.000 2.616 49 D HA 0.025 4.715 4.640 0.083 0.000 0.238 49 D C 0.870 177.154 176.300 -0.026 0.000 1.354 49 D CA -0.211 53.813 54.000 0.040 0.000 0.970 49 D CB 1.279 42.105 40.800 0.043 0.000 1.369 49 D HN 0.115 nan 8.370 nan 0.000 0.585 50 S N 2.437 118.153 115.700 0.028 0.000 2.474 50 S HA -0.129 4.391 4.470 0.083 0.000 0.235 50 S C 1.150 175.705 174.600 -0.076 0.000 0.997 50 S CA 0.783 58.975 58.200 -0.013 0.000 0.949 50 S CB -0.349 62.913 63.200 0.102 0.000 0.766 50 S HN 0.631 nan 8.310 nan 0.000 0.517 51 H N -0.242 118.760 119.070 -0.114 0.000 2.551 51 H HA 0.414 5.018 4.556 0.081 0.000 0.271 51 H C -0.096 175.172 175.328 -0.100 0.000 0.984 51 H CA -0.178 55.859 56.048 -0.018 0.000 1.164 51 H CB 0.356 30.149 29.762 0.052 0.000 1.437 51 H HN 0.331 nan 8.280 nan 0.000 0.550 52 L N 1.471 122.553 121.223 -0.235 0.000 2.282 52 L HA 0.300 4.689 4.340 0.083 0.000 0.288 52 L C -1.089 175.383 176.870 -0.664 0.000 1.033 52 L CA -0.454 54.197 54.840 -0.315 0.000 0.807 52 L CB 0.904 42.822 42.059 -0.235 0.000 1.209 52 L HN -0.053 nan 8.230 nan 0.000 0.423 53 F N 2.098 121.875 119.950 -0.288 0.000 2.593 53 F HA 0.608 5.182 4.527 0.079 0.000 0.320 53 F C -0.521 175.013 175.800 -0.444 0.000 1.060 53 F CA -0.594 57.285 58.000 -0.201 0.000 0.940 53 F CB 1.642 40.607 39.000 -0.059 0.000 1.268 53 F HN 0.188 nan 8.300 nan 0.000 0.475 57 E N 5.851 125.979 120.200 -0.120 0.000 2.343 57 E HA 0.659 5.059 4.350 0.083 0.000 0.270 57 E C -1.476 174.987 176.600 -0.229 0.000 0.895 57 E CA -1.047 55.227 56.400 -0.211 0.000 0.767 57 E CB 3.001 32.663 29.700 -0.063 0.000 1.248 57 E HN 0.399 nan 8.360 nan 0.000 0.440 58 Q N 1.291 120.828 119.800 -0.438 0.000 2.323 58 Q HA 0.396 4.786 4.340 0.083 0.000 0.271 58 Q C -1.546 174.073 176.000 -0.634 0.000 1.048 58 Q CA -0.627 54.968 55.803 -0.345 0.000 0.792 58 Q CB 2.097 30.719 28.738 -0.192 0.000 1.280 58 Q HN 0.447 nan 8.270 nan 0.000 0.441 59 W N 1.537 122.832 121.300 -0.008 0.000 2.736 59 W HA 0.437 5.149 4.660 0.088 0.000 0.335 59 W C 1.160 177.686 176.519 0.011 0.000 1.059 59 W CA -0.729 56.611 57.345 -0.008 0.000 1.226 59 W CB 1.431 30.881 29.460 -0.016 0.000 1.416 59 W HN 0.636 nan 8.180 nan 0.000 0.505 60 R N 0.820 121.465 120.500 0.243 0.000 2.103 60 R HA -0.186 4.204 4.340 0.083 0.000 0.242 60 R C -0.419 175.975 176.300 0.156 0.000 1.142 60 R CA 2.334 58.520 56.100 0.144 0.000 0.960 60 R CB -0.165 30.201 30.300 0.110 0.000 0.858 60 R HN 0.743 nan 8.270 nan 0.000 0.439 61 D N -3.621 116.891 120.400 0.186 0.000 2.738 61 D HA 0.066 4.756 4.640 0.083 0.000 0.308 61 D C -0.361 176.007 176.300 0.113 0.000 1.311 61 D CA -0.613 53.476 54.000 0.149 0.000 0.799 61 D CB -0.084 40.777 40.800 0.102 0.000 1.332 61 D HN -0.269 nan 8.370 nan 0.000 0.441 62 D N -0.299 120.148 120.400 0.079 0.000 2.149 62 D HA -0.085 4.605 4.640 0.083 0.000 0.198 62 D C 1.962 178.242 176.300 -0.032 0.000 0.990 62 D CA 2.213 56.222 54.000 0.016 0.000 0.839 62 D CB -0.461 40.355 40.800 0.026 0.000 0.948 62 D HN 0.508 nan 8.370 nan 0.000 0.460 63 A N 0.875 123.692 122.820 -0.005 0.000 1.898 63 A HA -0.017 4.353 4.320 0.083 0.000 0.216 63 A C 2.312 179.867 177.584 -0.049 0.000 1.181 63 A CA 2.077 54.099 52.037 -0.025 0.000 0.620 63 A CB -0.660 18.340 19.000 0.001 0.000 0.819 63 A HN 0.236 nan 8.150 nan 0.000 0.442 64 A N -0.607 122.210 122.820 -0.005 0.000 1.930 64 A HA 0.002 4.372 4.320 0.083 0.000 0.217 64 A C 2.115 179.545 177.584 -0.257 0.000 1.175 64 A CA 1.670 53.715 52.037 0.013 0.000 0.627 64 A CB -0.551 18.581 19.000 0.221 0.000 0.815 64 A HN 0.637 nan 8.150 nan 0.000 0.443 65 L N 0.172 121.165 121.223 -0.382 0.000 2.027 65 L HA -0.131 4.259 4.340 0.083 0.000 0.206 65 L C 2.291 178.845 176.870 -0.527 0.000 1.074 65 L CA 2.680 57.045 54.840 -0.791 0.000 0.745 65 L CB -0.670 41.041 42.059 -0.580 0.000 0.898 65 L HN 0.613 nan 8.230 nan 0.000 0.433 66 E N -0.526 119.489 120.200 -0.309 0.000 2.085 66 E HA -0.319 4.080 4.350 0.083 0.000 0.194 66 E C 2.444 178.891 176.600 -0.256 0.000 0.994 66 E CA 1.434 57.688 56.400 -0.244 0.000 0.801 66 E CB -0.212 29.404 29.700 -0.141 0.000 0.743 66 E HN 0.476 nan 8.360 nan 0.000 0.453 67 R N -0.650 119.725 120.500 -0.208 0.000 2.081 67 R HA -0.212 4.178 4.340 0.083 0.000 0.235 67 R C 2.476 178.637 176.300 -0.231 0.000 1.131 67 R CA 1.817 57.820 56.100 -0.163 0.000 0.960 67 R CB -0.412 29.841 30.300 -0.079 0.000 0.856 67 R HN 0.312 nan 8.270 nan 0.000 0.436 68 H N 0.606 119.404 119.070 -0.454 0.000 2.390 68 H HA -0.123 4.480 4.556 0.079 0.000 0.298 68 H C 1.573 176.473 175.328 -0.713 0.000 1.106 68 H CA 2.280 57.999 56.048 -0.549 0.000 1.297 68 H CB -0.023 29.177 29.762 -0.936 0.000 1.375 68 H HN 0.350 nan 8.280 nan 0.000 0.509 69 Q N -0.455 118.789 119.800 -0.926 0.000 2.436 69 Q HA -0.026 4.364 4.340 0.083 0.000 0.209 69 Q C 1.450 177.188 176.000 -0.435 0.000 0.965 69 Q CA 0.659 55.765 55.803 -1.162 0.000 0.910 69 Q CB 0.208 28.489 28.738 -0.760 0.000 0.980 69 Q HN 0.609 nan 8.270 nan 0.000 0.491 70 N N 0.737 119.255 118.700 -0.303 0.000 2.422 70 N HA -0.029 4.761 4.740 0.083 0.000 0.181 70 N C 0.307 175.744 175.510 -0.122 0.000 1.080 70 N CA 0.473 53.438 53.050 -0.142 0.000 0.893 70 N CB 0.462 38.882 38.487 -0.112 0.000 0.973 70 N HN 0.269 nan 8.380 nan 0.000 0.456 71 T N -1.031 113.392 114.554 -0.217 0.000 2.899 71 T HA 0.102 4.502 4.350 0.083 0.000 0.295 71 T C 1.205 175.798 174.700 -0.177 0.000 1.033 71 T CA -0.474 61.484 62.100 -0.236 0.000 1.084 71 T CB 2.138 70.709 68.868 -0.494 0.000 0.979 71 T HN -0.067 nan 8.240 nan 0.000 0.532 72 E N 1.072 121.230 120.200 -0.070 0.000 2.097 72 E HA -0.298 4.102 4.350 0.083 0.000 0.196 72 E C 1.978 178.588 176.600 0.016 0.000 1.000 72 E CA 2.292 58.693 56.400 0.002 0.000 0.804 72 E CB -0.450 29.284 29.700 0.056 0.000 0.740 72 E HN 0.908 nan 8.360 nan 0.000 0.454 73 H N -1.267 117.838 119.070 0.059 0.000 2.389 73 H HA -0.107 4.500 4.556 0.086 0.000 0.299 73 H C 2.178 177.569 175.328 0.105 0.000 1.081 73 H CA 1.329 57.418 56.048 0.069 0.000 1.345 73 H CB -1.011 28.785 29.762 0.057 0.000 1.393 73 H HN 0.350 nan 8.280 nan 0.000 0.520 74 F N 2.120 121.830 119.950 -0.400 0.000 2.128 74 F HA -0.013 4.536 4.527 0.037 0.000 0.295 74 F C 2.473 178.226 175.800 -0.077 0.000 1.100 74 F CA 0.806 58.656 58.000 -0.250 0.000 1.260 74 F CB -0.403 38.259 39.000 -0.563 0.000 1.009 74 F HN -0.005 nan 8.300 nan 0.000 0.476 75 L N -0.014 121.210 121.223 0.002 0.000 2.127 75 L HA -0.219 4.171 4.340 0.083 0.000 0.211 75 L C 2.666 179.485 176.870 -0.084 0.000 1.089 75 L CA 1.171 55.979 54.840 -0.052 0.000 0.757 75 L CB -0.694 41.366 42.059 0.002 0.000 0.899 75 L HN 0.127 nan 8.230 nan 0.000 0.434 76 R N -0.235 120.246 120.500 -0.031 0.000 2.081 76 R HA -0.183 4.207 4.340 0.083 0.000 0.235 76 R C 1.737 178.019 176.300 -0.029 0.000 1.131 76 R CA 1.359 57.454 56.100 -0.008 0.000 0.960 76 R CB -0.242 30.092 30.300 0.056 0.000 0.856 76 R HN 0.174 nan 8.270 nan 0.000 0.436 77 F N 0.828 120.663 119.950 -0.192 0.000 2.707 77 F HA 0.030 4.586 4.527 0.048 0.000 0.299 77 F C -0.177 175.447 175.800 -0.294 0.000 1.259 77 F CA 0.550 58.413 58.000 -0.228 0.000 1.437 77 F CB 0.255 39.117 39.000 -0.231 0.000 1.071 77 F HN -0.211 nan 8.300 nan 0.000 0.518 78 S N 1.254 116.746 115.700 -0.346 0.000 2.665 78 S HA 0.276 4.796 4.470 0.083 0.000 0.235 78 S C -0.470 173.990 174.600 -0.235 0.000 1.084 78 S CA -0.750 57.255 58.200 -0.326 0.000 1.151 78 S CB 0.135 63.175 63.200 -0.266 0.000 1.151 78 S HN 0.477 nan 8.310 nan 0.000 0.461 79 R N -0.710 119.636 120.500 -0.256 0.000 2.523 79 R HA 0.549 4.939 4.340 0.083 0.000 0.278 79 R C 0.318 176.505 176.300 -0.189 0.000 1.150 79 R CA -0.175 55.819 56.100 -0.177 0.000 0.987 79 R CB 0.318 30.544 30.300 -0.122 0.000 1.232 79 R HN 0.285 nan 8.270 nan 0.000 0.424 80 G N 2.737 111.442 108.800 -0.159 0.000 2.187 80 G HA2 -0.317 3.693 3.960 0.083 0.000 0.261 80 G HA3 -0.317 3.693 3.960 0.083 0.000 0.261 80 G C -0.187 174.596 174.900 -0.195 0.000 1.000 80 G CA 0.680 45.691 45.100 -0.148 0.000 0.718 80 G HN 0.691 nan 8.290 nan 0.000 0.519 81 N N -0.306 118.243 118.700 -0.252 0.000 2.227 81 N HA 0.161 4.951 4.740 0.083 0.000 0.196 81 N C 1.716 177.075 175.510 -0.251 0.000 1.142 81 N CA 0.797 53.662 53.050 -0.309 0.000 0.887 81 N CB 0.081 38.252 38.487 -0.526 0.000 1.022 81 N HN 0.499 nan 8.380 nan 0.000 0.500 82 E N 1.419 121.499 120.200 -0.200 0.000 2.130 82 E HA -0.123 4.277 4.350 0.083 0.000 0.196 82 E C 1.812 178.331 176.600 -0.135 0.000 0.998 82 E CA 1.534 57.849 56.400 -0.143 0.000 0.806 82 E CB -0.154 29.481 29.700 -0.109 0.000 0.738 82 E HN 0.357 nan 8.360 nan 0.000 0.459 83 A N 0.055 122.772 122.820 -0.171 0.000 1.969 83 A HA -0.099 4.271 4.320 0.083 0.000 0.218 83 A C 1.941 179.308 177.584 -0.362 0.000 1.169 83 A CA 0.999 52.902 52.037 -0.224 0.000 0.635 83 A CB -0.208 18.650 19.000 -0.237 0.000 0.810 83 A HN 0.152 nan 8.150 nan 0.000 0.445 84 L N -1.051 119.973 121.223 -0.332 0.000 2.375 84 L HA 0.260 4.650 4.340 0.083 0.000 0.215 84 L C 0.427 177.250 176.870 -0.080 0.000 1.108 84 L CA 0.886 55.565 54.840 -0.269 0.000 0.830 84 L CB -0.208 41.734 42.059 -0.196 0.000 0.959 84 L HN 0.240 nan 8.230 nan 0.000 0.457 85 L N -0.602 120.567 121.223 -0.090 0.000 2.298 85 L HA 0.238 4.628 4.340 0.083 0.000 0.284 85 L C 1.097 177.967 176.870 -0.000 0.000 1.013 85 L CA -0.027 54.798 54.840 -0.025 0.000 0.824 85 L CB 1.759 43.775 42.059 -0.072 0.000 1.221 85 L HN 0.090 nan 8.230 nan 0.000 0.418 86 Q N 2.940 122.769 119.800 0.048 0.000 2.123 86 Q HA 0.003 4.393 4.340 0.083 0.000 0.196 86 Q C 0.082 176.103 176.000 0.035 0.000 0.958 86 Q CA 0.946 56.776 55.803 0.045 0.000 0.841 86 Q CB 0.509 29.290 28.738 0.072 0.000 0.915 86 Q HN 0.698 nan 8.270 nan 0.000 0.455 87 N N -1.267 117.461 118.700 0.047 0.000 2.555 87 N HA 0.301 5.091 4.740 0.083 0.000 0.265 87 N C -2.183 173.361 175.510 0.058 0.000 1.135 87 N CA -0.506 52.570 53.050 0.043 0.000 0.925 87 N CB 2.372 40.882 38.487 0.039 0.000 1.662 87 N HN -0.069 nan 8.380 nan 0.000 0.489 88 V N 2.312 122.261 119.914 0.059 0.000 2.588 88 V HA 0.563 4.733 4.120 0.083 0.000 0.304 88 V C -0.472 175.663 176.094 0.068 0.000 1.042 88 V CA -0.729 61.618 62.300 0.079 0.000 0.877 88 V CB 1.662 33.551 31.823 0.109 0.000 0.996 88 V HN 0.685 nan 8.190 nan 0.000 0.425 89 K N 4.950 125.390 120.400 0.067 0.000 2.345 89 K HA 0.691 5.061 4.320 0.083 0.000 0.255 89 K C -1.680 174.966 176.600 0.076 0.000 0.934 89 K CA -0.655 55.671 56.287 0.064 0.000 0.801 89 K CB 1.602 34.136 32.500 0.055 0.000 1.137 89 K HN 0.506 nan 8.250 nan 0.000 0.424 90 I N 3.501 124.116 120.570 0.075 0.000 2.436 90 I HA 0.315 4.535 4.170 0.083 0.000 0.289 90 I C -0.762 175.391 176.117 0.059 0.000 1.010 90 I CA -0.697 60.650 61.300 0.079 0.000 1.098 90 I CB 1.639 39.694 38.000 0.092 0.000 1.266 90 I HN 0.689 nan 8.210 nan 0.000 0.434 91 D N 5.736 126.167 120.400 0.052 0.000 2.185 91 D HA 0.447 5.136 4.640 0.083 0.000 0.247 91 D C -0.289 176.017 176.300 0.010 0.000 1.027 91 D CA -0.331 53.688 54.000 0.030 0.000 0.861 91 D CB 2.144 42.961 40.800 0.029 0.000 1.202 91 D HN 0.406 nan 8.370 nan 0.000 0.453 92 Q N 1.100 120.889 119.800 -0.017 0.000 2.333 92 Q HA 0.698 5.088 4.340 0.083 0.000 0.267 92 Q C -0.677 175.247 176.000 -0.127 0.000 1.012 92 Q CA -0.801 54.956 55.803 -0.077 0.000 0.824 92 Q CB 2.391 31.082 28.738 -0.078 0.000 1.290 92 Q HN 0.392 nan 8.270 nan 0.000 0.449 93 L N -1.287 119.800 121.223 -0.227 0.000 2.540 93 L HA 0.650 5.040 4.340 0.083 0.000 0.256 93 L C -1.571 175.092 176.870 -0.347 0.000 1.001 93 L CA -1.245 53.478 54.840 -0.196 0.000 0.843 93 L CB 1.458 43.479 42.059 -0.065 0.000 1.436 93 L HN 0.468 nan 8.230 nan 0.000 0.410 94 Y N -0.166 120.152 120.300 0.031 0.000 2.376 94 Y HA 0.624 5.228 4.550 0.090 0.000 0.340 94 Y C 0.086 175.998 175.900 0.019 0.000 0.965 94 Y CA -0.669 57.448 58.100 0.028 0.000 1.078 94 Y CB 2.154 40.633 38.460 0.030 0.000 1.193 94 Y HN 0.606 nan 8.280 nan 0.000 0.452 95 R N 2.846 123.454 120.500 0.179 0.000 2.570 95 R HA 0.284 4.674 4.340 0.083 0.000 0.277 95 R C -1.414 174.942 176.300 0.094 0.000 1.039 95 R CA 0.150 56.309 56.100 0.098 0.000 1.065 95 R CB 0.137 30.478 30.300 0.069 0.000 0.964 95 R HN 0.709 nan 8.270 nan 0.000 0.428 96 L N 4.323 125.584 121.223 0.063 0.000 2.325 96 L HA 0.491 4.881 4.340 0.083 0.000 0.279 96 L C 0.924 177.813 176.870 0.032 0.000 1.054 96 L CA -0.975 53.893 54.840 0.046 0.000 0.804 96 L CB 1.398 43.479 42.059 0.037 0.000 1.200 96 L HN 0.907 nan 8.230 nan 0.000 0.436 97 A N 0.000 122.836 122.820 0.026 0.000 2.254 97 A HA 0.000 4.370 4.320 0.083 0.000 0.244 97 A CA 0.000 52.049 52.037 0.020 0.000 0.836 97 A CB 0.000 19.009 19.000 0.016 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486