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 3m2o_1_A DATA FIRST_RESID 3 DATA SEQUENCE STSYYPVIXT SDVAATAAFY CQHFGFRPLF EADWYVHLQS AEDPAVNLAI DATA SEQUENCE LDGQHSTIPA AGRGQVSGLI LNFEVDDPDR EYARLQQAGL PILLTLRDEX DATA SEQUENCE XXQRHFITAD PNGVLIDIIK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.663 174.600 0.105 0.000 1.055 3 S CA 0.000 58.241 58.200 0.069 0.000 1.107 3 S CB 0.000 63.243 63.200 0.071 0.000 0.593 4 T N 0.475 115.101 114.554 0.120 0.000 3.248 4 T HA 0.239 4.588 4.350 -0.001 0.000 0.271 4 T C 1.459 176.358 174.700 0.332 0.000 1.005 4 T CA 0.408 62.634 62.100 0.209 0.000 0.902 4 T CB -0.188 68.739 68.868 0.099 0.000 1.102 4 T HN 0.761 nan 8.240 nan 0.000 0.548 5 S N 0.164 116.008 115.700 0.240 0.000 2.481 5 S HA 0.095 4.564 4.470 -0.001 0.000 0.231 5 S C 0.125 174.877 174.600 0.254 0.000 0.996 5 S CA -0.212 58.108 58.200 0.201 0.000 0.942 5 S CB -0.567 62.714 63.200 0.135 0.000 0.768 5 S HN 0.701 nan 8.310 nan 0.000 0.520 6 Y N 1.131 121.520 120.300 0.149 0.000 2.348 6 Y HA 0.529 5.078 4.550 -0.001 0.000 0.321 6 Y C -1.550 174.452 175.900 0.171 0.000 1.163 6 Y CA -2.035 56.095 58.100 0.051 0.000 1.070 6 Y CB 0.534 39.009 38.460 0.025 0.000 1.250 6 Y HN 0.315 nan 8.280 nan 0.000 0.425 7 Y N 4.704 124.731 120.300 -0.456 0.000 2.641 7 Y HA 0.853 5.403 4.550 -0.001 0.000 0.333 7 Y C -3.230 172.423 175.900 -0.412 0.000 1.174 7 Y CA -2.378 55.432 58.100 -0.484 0.000 1.057 7 Y CB 0.689 39.038 38.460 -0.185 0.000 1.322 7 Y HN 0.435 nan 8.280 nan 0.000 0.457 8 P HA 0.541 nan 4.420 nan 0.000 0.284 8 P C -1.275 175.990 177.300 -0.057 0.000 1.258 8 P CA -0.578 62.413 63.100 -0.181 0.000 0.824 8 P CB 2.372 33.956 31.700 -0.193 0.000 1.038 9 V N 3.422 123.298 119.914 -0.062 0.000 2.444 9 V HA 0.376 4.496 4.120 -0.001 0.000 0.294 9 V C 0.680 176.741 176.094 -0.055 0.000 1.022 9 V CA -0.661 61.621 62.300 -0.030 0.000 0.850 9 V CB 1.133 32.997 31.823 0.069 0.000 0.992 9 V HN 0.520 nan 8.190 nan 0.000 0.426 13 S N 1.081 116.806 115.700 0.042 0.000 2.558 13 S HA 0.207 4.676 4.470 -0.001 0.000 0.217 13 S C 0.367 174.995 174.600 0.048 0.000 0.975 13 S CA 0.307 58.538 58.200 0.052 0.000 0.912 13 S CB 0.104 63.330 63.200 0.042 0.000 0.776 13 S HN 0.613 nan 8.310 nan 0.000 0.526 14 D N 1.266 121.687 120.400 0.035 0.000 2.456 14 D HA 0.369 5.009 4.640 -0.001 0.000 0.287 14 D C 0.936 177.254 176.300 0.029 0.000 1.186 14 D CA -0.297 53.722 54.000 0.032 0.000 0.916 14 D CB 1.205 42.017 40.800 0.020 0.000 1.029 14 D HN 0.007 nan 8.370 nan 0.000 0.498 15 V N 2.045 121.980 119.914 0.035 0.000 2.261 15 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 15 V C 2.535 178.635 176.094 0.011 0.000 1.047 15 V CA 2.234 64.542 62.300 0.013 0.000 1.015 15 V CB -0.526 31.307 31.823 0.016 0.000 0.642 15 V HN 0.546 nan 8.190 nan 0.000 0.446 16 A N -0.071 122.762 122.820 0.022 0.000 1.877 16 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 16 A C 2.406 180.014 177.584 0.040 0.000 1.186 16 A CA 2.164 54.214 52.037 0.022 0.000 0.620 16 A CB -0.847 18.167 19.000 0.023 0.000 0.822 16 A HN 0.579 nan 8.150 nan 0.000 0.443 17 A N -1.101 121.746 122.820 0.045 0.000 1.930 17 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 17 A C 2.293 179.935 177.584 0.097 0.000 1.175 17 A CA 2.238 54.312 52.037 0.062 0.000 0.627 17 A CB -1.191 17.834 19.000 0.042 0.000 0.815 17 A HN 0.436 nan 8.150 nan 0.000 0.443 18 T N 0.355 114.957 114.554 0.080 0.000 2.708 18 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 18 T C 2.269 177.123 174.700 0.257 0.000 1.037 18 T CA 1.619 63.800 62.100 0.136 0.000 1.146 18 T CB -0.499 68.427 68.868 0.096 0.000 0.865 18 T HN 0.593 nan 8.240 nan 0.000 0.435 19 A N 1.574 124.477 122.820 0.139 0.000 1.908 19 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 19 A C 2.652 180.327 177.584 0.151 0.000 1.181 19 A CA 1.992 54.095 52.037 0.111 0.000 0.627 19 A CB -1.174 17.829 19.000 0.006 0.000 0.818 19 A HN 0.517 nan 8.150 nan 0.000 0.445 20 A N -1.277 121.616 122.820 0.122 0.000 1.933 20 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 20 A C 2.051 179.699 177.584 0.108 0.000 1.175 20 A CA 1.589 53.678 52.037 0.087 0.000 0.628 20 A CB -0.725 18.312 19.000 0.062 0.000 0.814 20 A HN 0.730 nan 8.150 nan 0.000 0.444 21 F N -0.617 119.350 119.950 0.028 0.000 2.095 21 F HA -0.227 4.300 4.527 -0.001 0.000 0.298 21 F C 2.095 177.933 175.800 0.064 0.000 1.104 21 F CA 1.984 60.001 58.000 0.029 0.000 1.232 21 F CB -0.385 38.584 39.000 -0.052 0.000 0.987 21 F HN 0.295 nan 8.300 nan 0.000 0.475 22 Y N -0.691 119.772 120.300 0.272 0.000 2.293 22 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 22 Y C 2.719 178.752 175.900 0.222 0.000 1.137 22 Y CA 1.372 59.619 58.100 0.245 0.000 1.202 22 Y CB -1.110 37.337 38.460 -0.021 0.000 0.990 22 Y HN 0.161 nan 8.280 nan 0.000 0.537 23 C N -0.767 118.672 119.300 0.232 0.000 2.446 23 C HA -0.178 4.281 4.460 -0.001 0.000 0.277 23 C C 2.765 177.732 174.990 -0.039 0.000 1.275 23 C CA 1.193 60.293 59.018 0.136 0.000 1.727 23 C CB -0.949 26.839 27.740 0.080 0.000 2.010 23 C HN 0.569 nan 8.230 nan 0.000 0.486 24 Q N -0.426 119.253 119.800 -0.203 0.000 2.079 24 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 24 Q C 1.755 177.383 176.000 -0.619 0.000 0.974 24 Q CA 1.506 57.027 55.803 -0.469 0.000 0.840 24 Q CB -0.015 28.297 28.738 -0.710 0.000 0.898 24 Q HN 0.743 nan 8.270 nan 0.000 0.430 25 H N -2.448 116.371 119.070 -0.418 0.000 2.885 25 H HA 0.113 4.669 4.556 -0.001 0.000 0.260 25 H C 0.144 174.910 175.328 -0.936 0.000 0.985 25 H CA 0.295 55.892 56.048 -0.752 0.000 1.210 25 H CB 0.671 29.740 29.762 -1.155 0.000 1.466 25 H HN 0.214 nan 8.280 nan 0.000 0.493 26 F N -0.121 119.798 119.950 -0.053 0.000 2.775 26 F HA 0.356 4.882 4.527 -0.001 0.000 0.313 26 F C 1.395 177.132 175.800 -0.105 0.000 1.121 26 F CA 0.208 58.184 58.000 -0.040 0.000 1.206 26 F CB 0.977 40.030 39.000 0.089 0.000 1.052 26 F HN 0.134 nan 8.300 nan 0.000 0.524 27 G N 0.413 109.213 108.800 -0.001 0.000 2.160 27 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.251 27 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.251 27 G C 0.001 174.811 174.900 -0.149 0.000 1.008 27 G CA -0.219 44.819 45.100 -0.102 0.000 0.724 27 G HN 0.232 nan 8.290 nan 0.000 0.514 28 F N 0.295 120.274 119.950 0.049 0.000 2.377 28 F HA 0.733 5.259 4.527 -0.001 0.000 0.328 28 F C 1.163 176.974 175.800 0.018 0.000 1.094 28 F CA -0.303 57.725 58.000 0.046 0.000 1.093 28 F CB 1.115 40.162 39.000 0.078 0.000 1.214 28 F HN 0.357 nan 8.300 nan 0.000 0.518 29 R N 1.871 122.504 120.500 0.221 0.000 2.795 29 R HA 0.601 4.941 4.340 -0.001 0.000 0.275 29 R C -3.300 173.074 176.300 0.122 0.000 0.981 29 R CA -2.198 53.978 56.100 0.127 0.000 0.917 29 R CB 1.747 32.087 30.300 0.068 0.000 1.202 29 R HN 0.210 nan 8.270 nan 0.000 0.469 30 P HA 0.146 nan 4.420 nan 0.000 0.281 30 P C 0.053 177.403 177.300 0.083 0.000 1.252 30 P CA -0.459 62.679 63.100 0.063 0.000 0.778 30 P CB 1.265 32.976 31.700 0.018 0.000 0.895 31 L N 2.137 123.443 121.223 0.138 0.000 2.463 31 L HA 0.305 4.644 4.340 -0.001 0.000 0.219 31 L C 0.673 177.651 176.870 0.180 0.000 1.088 31 L CA 0.594 55.513 54.840 0.131 0.000 0.849 31 L CB 0.037 42.164 42.059 0.114 0.000 1.012 31 L HN 0.323 nan 8.230 nan 0.000 0.468 32 F N 0.340 120.305 119.950 0.026 0.000 2.588 32 F HA 0.427 4.954 4.527 -0.001 0.000 0.314 32 F C -0.952 174.836 175.800 -0.019 0.000 1.134 32 F CA -0.564 57.444 58.000 0.014 0.000 0.961 32 F CB 1.742 40.767 39.000 0.041 0.000 1.239 32 F HN -0.228 nan 8.300 nan 0.000 0.448 33 E N 4.920 124.775 120.200 -0.575 0.000 2.343 33 E HA 0.711 5.061 4.350 -0.001 0.000 0.260 33 E C -1.763 174.540 176.600 -0.496 0.000 0.908 33 E CA -0.570 55.609 56.400 -0.367 0.000 0.814 33 E CB 1.483 31.064 29.700 -0.197 0.000 1.302 33 E HN 0.845 nan 8.360 nan 0.000 0.408 34 A N 3.212 125.822 122.820 -0.351 0.000 2.486 34 A HA 0.417 4.736 4.320 -0.001 0.000 0.289 34 A C 0.176 177.737 177.584 -0.039 0.000 1.176 34 A CA -0.584 51.353 52.037 -0.167 0.000 0.757 34 A CB 1.123 20.090 19.000 -0.056 0.000 1.337 34 A HN 0.633 nan 8.150 nan 0.000 0.423 35 D N 0.178 120.651 120.400 0.121 0.000 2.218 35 D HA -0.117 4.522 4.640 -0.001 0.000 0.204 35 D C 1.345 177.772 176.300 0.212 0.000 0.976 35 D CA 1.868 55.961 54.000 0.155 0.000 0.853 35 D CB 0.021 40.937 40.800 0.193 0.000 0.939 35 D HN 0.784 nan 8.370 nan 0.000 0.481 36 W N -1.079 120.284 121.300 0.106 0.000 3.107 36 W HA 0.252 4.911 4.660 -0.001 0.000 0.293 36 W C -0.386 176.216 176.519 0.138 0.000 1.239 36 W CA -0.416 56.980 57.345 0.086 0.000 1.653 36 W CB -0.163 29.294 29.460 -0.006 0.000 1.068 36 W HN -0.192 nan 8.180 nan 0.000 0.615 37 Y N 0.907 120.799 120.300 -0.681 0.000 2.424 37 Y HA 0.455 5.005 4.550 -0.001 0.000 0.323 37 Y C -1.605 174.121 175.900 -0.291 0.000 1.174 37 Y CA -1.295 56.394 58.100 -0.684 0.000 1.060 37 Y CB 1.415 38.980 38.460 -1.491 0.000 1.314 37 Y HN -0.235 nan 8.280 nan 0.000 0.439 38 V N 5.833 125.417 119.914 -0.550 0.000 2.577 38 V HA 0.298 4.418 4.120 -0.001 0.000 0.303 38 V C -0.912 174.913 176.094 -0.447 0.000 1.042 38 V CA -0.769 61.355 62.300 -0.293 0.000 0.872 38 V CB 1.690 33.388 31.823 -0.208 0.000 0.998 38 V HN 0.773 nan 8.190 nan 0.000 0.423 39 H N 5.824 124.771 119.070 -0.206 0.000 2.556 39 H HA 0.565 5.121 4.556 -0.001 0.000 0.310 39 H C -1.230 174.014 175.328 -0.141 0.000 1.057 39 H CA -0.314 55.603 56.048 -0.219 0.000 1.264 39 H CB 1.200 30.910 29.762 -0.086 0.000 1.404 39 H HN 0.503 nan 8.280 nan 0.000 0.462 40 L N 4.302 125.253 121.223 -0.454 0.000 2.322 40 L HA 0.393 4.732 4.340 -0.001 0.000 0.279 40 L C 0.037 176.895 176.870 -0.020 0.000 1.036 40 L CA -0.584 54.157 54.840 -0.164 0.000 0.807 40 L CB 1.954 43.822 42.059 -0.317 0.000 1.226 40 L HN 0.509 nan 8.230 nan 0.000 0.433 41 Q N 1.232 121.195 119.800 0.270 0.000 2.347 41 Q HA 0.289 4.628 4.340 -0.001 0.000 0.271 41 Q C -0.921 175.189 176.000 0.183 0.000 1.064 41 Q CA -0.505 55.454 55.803 0.260 0.000 0.800 41 Q CB 2.488 31.330 28.738 0.175 0.000 1.304 41 Q HN 0.633 nan 8.270 nan 0.000 0.438 42 S N 2.013 117.670 115.700 -0.072 0.000 2.537 42 S HA 0.180 4.649 4.470 -0.001 0.000 0.286 42 S C 1.054 175.579 174.600 -0.125 0.000 1.299 42 S CA 0.574 58.568 58.200 -0.343 0.000 1.067 42 S CB 0.800 63.771 63.200 -0.382 0.000 0.864 42 S HN 0.730 nan 8.310 nan 0.000 0.494 43 A N 4.568 127.320 122.820 -0.114 0.000 1.978 43 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 43 A C 1.879 179.434 177.584 -0.049 0.000 1.170 43 A CA 1.608 53.613 52.037 -0.054 0.000 0.636 43 A CB -0.436 18.536 19.000 -0.047 0.000 0.810 43 A HN 0.943 nan 8.150 nan 0.000 0.448 44 E N -1.449 118.709 120.200 -0.070 0.000 2.472 44 E HA 0.031 4.380 4.350 -0.001 0.000 0.196 44 E C -0.658 175.924 176.600 -0.030 0.000 1.033 44 E CA 0.185 56.558 56.400 -0.045 0.000 0.886 44 E CB 0.393 30.065 29.700 -0.046 0.000 0.944 44 E HN 0.425 nan 8.360 nan 0.000 0.492 45 D N -0.361 120.016 120.400 -0.038 0.000 2.319 45 D HA 0.125 4.765 4.640 -0.001 0.000 0.237 45 D C -2.355 173.945 176.300 0.000 0.000 1.353 45 D CA -2.055 51.939 54.000 -0.010 0.000 0.992 45 D CB 1.473 42.273 40.800 0.001 0.000 1.368 45 D HN -0.269 nan 8.370 nan 0.000 0.564 46 P HA -0.012 nan 4.420 nan 0.000 0.223 46 P C 0.917 178.247 177.300 0.050 0.000 1.144 46 P CA 0.715 63.834 63.100 0.031 0.000 0.783 46 P CB 0.332 32.048 31.700 0.028 0.000 0.771 47 A N -1.118 121.733 122.820 0.052 0.000 2.206 47 A HA 0.053 4.373 4.320 -0.001 0.000 0.211 47 A C 0.835 178.470 177.584 0.085 0.000 1.158 47 A CA 0.536 52.618 52.037 0.075 0.000 0.761 47 A CB -0.522 18.522 19.000 0.073 0.000 0.801 47 A HN 0.044 nan 8.150 nan 0.000 0.473 48 V N 2.470 122.428 119.914 0.073 0.000 2.333 48 V HA 0.279 4.399 4.120 -0.001 0.000 0.274 48 V C -0.657 175.534 176.094 0.162 0.000 1.028 48 V CA -0.708 61.654 62.300 0.103 0.000 0.851 48 V CB 0.665 32.535 31.823 0.079 0.000 1.000 48 V HN 0.458 nan 8.190 nan 0.000 0.456 49 N N 4.400 123.178 118.700 0.130 0.000 2.229 49 N HA 0.700 5.439 4.740 -0.001 0.000 0.298 49 N C -1.595 173.835 175.510 -0.134 0.000 1.114 49 N CA -0.614 52.422 53.050 -0.023 0.000 0.776 49 N CB 3.199 41.537 38.487 -0.249 0.000 1.501 49 N HN 0.448 nan 8.380 nan 0.000 0.474 50 L N 1.247 122.222 121.223 -0.414 0.000 2.476 50 L HA 0.694 5.033 4.340 -0.001 0.000 0.269 50 L C -1.286 175.188 176.870 -0.659 0.000 0.965 50 L CA -0.449 54.081 54.840 -0.517 0.000 0.845 50 L CB 1.550 43.143 42.059 -0.777 0.000 1.259 50 L HN 0.686 nan 8.230 nan 0.000 0.403 51 A N 5.591 128.132 122.820 -0.464 0.000 2.325 51 A HA 0.901 5.221 4.320 -0.001 0.000 0.333 51 A C -0.865 176.449 177.584 -0.451 0.000 1.155 51 A CA -0.483 51.242 52.037 -0.520 0.000 0.814 51 A CB 0.825 19.661 19.000 -0.272 0.000 1.206 51 A HN 0.667 nan 8.150 nan 0.000 0.482 52 I N 1.735 121.967 120.570 -0.562 0.000 2.466 52 I HA 0.447 4.617 4.170 -0.001 0.000 0.289 52 I C -1.143 174.761 176.117 -0.356 0.000 1.026 52 I CA -0.569 60.516 61.300 -0.358 0.000 1.078 52 I CB 1.879 39.716 38.000 -0.271 0.000 1.249 52 I HN 0.551 nan 8.210 nan 0.000 0.429 53 L N 6.017 127.169 121.223 -0.119 0.000 2.408 53 L HA 0.518 4.857 4.340 -0.001 0.000 0.268 53 L C -0.629 176.312 176.870 0.119 0.000 0.986 53 L CA -0.272 54.609 54.840 0.068 0.000 0.820 53 L CB 1.880 44.068 42.059 0.214 0.000 1.303 53 L HN 0.452 nan 8.230 nan 0.000 0.411 54 D N 2.949 123.469 120.400 0.200 0.000 2.389 54 D HA 0.106 4.746 4.640 -0.001 0.000 0.263 54 D C 1.121 177.555 176.300 0.222 0.000 1.255 54 D CA 0.831 54.961 54.000 0.217 0.000 0.914 54 D CB 1.597 42.583 40.800 0.310 0.000 1.116 54 D HN 0.833 nan 8.370 nan 0.000 0.502 55 G N 3.385 112.274 108.800 0.148 0.000 2.708 55 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.210 55 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.210 55 G C 0.990 175.965 174.900 0.125 0.000 1.141 55 G CA 0.265 45.440 45.100 0.125 0.000 0.788 55 G HN 0.446 nan 8.290 nan 0.000 0.531 56 Q N -0.267 119.618 119.800 0.142 0.000 2.194 56 Q HA 0.109 4.448 4.340 -0.001 0.000 0.214 56 Q C -0.305 175.768 176.000 0.122 0.000 0.838 56 Q CA -0.453 55.415 55.803 0.107 0.000 0.972 56 Q CB 0.385 29.166 28.738 0.073 0.000 1.131 56 Q HN 0.677 nan 8.270 nan 0.000 0.498 57 H N 0.246 119.373 119.070 0.095 0.000 2.928 57 H HA 0.034 4.589 4.556 -0.001 0.000 0.338 57 H C 1.022 176.360 175.328 0.017 0.000 1.047 57 H CA 0.683 56.774 56.048 0.071 0.000 1.435 57 H CB 0.896 30.765 29.762 0.178 0.000 1.428 57 H HN -0.068 nan 8.280 nan 0.000 0.590 58 S N 2.130 117.605 115.700 -0.376 0.000 2.442 58 S HA -0.181 4.288 4.470 -0.001 0.000 0.236 58 S C 2.086 176.622 174.600 -0.106 0.000 1.007 58 S CA 1.272 59.343 58.200 -0.215 0.000 0.965 58 S CB -0.236 62.806 63.200 -0.264 0.000 0.773 58 S HN 0.914 nan 8.310 nan 0.000 0.504 59 T N 0.211 114.745 114.554 -0.032 0.000 3.035 59 T HA 0.147 4.497 4.350 -0.001 0.000 0.268 59 T C 0.605 175.367 174.700 0.102 0.000 1.109 59 T CA 0.249 62.393 62.100 0.074 0.000 1.119 59 T CB -0.639 68.320 68.868 0.150 0.000 0.900 59 T HN 0.268 nan 8.240 nan 0.000 0.503 60 I N 2.993 123.644 120.570 0.134 0.000 2.471 60 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 60 I C -2.268 173.881 176.117 0.054 0.000 1.079 60 I CA -2.692 58.669 61.300 0.103 0.000 1.398 60 I CB 0.597 38.673 38.000 0.126 0.000 1.403 60 I HN -0.048 nan 8.210 nan 0.000 0.530 61 P HA -0.073 nan 4.420 nan 0.000 0.264 61 P C 0.413 177.726 177.300 0.021 0.000 1.183 61 P CA 0.152 63.265 63.100 0.021 0.000 0.763 61 P CB 0.781 32.492 31.700 0.018 0.000 0.807 62 A N 4.623 127.450 122.820 0.012 0.000 1.917 62 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 62 A C 2.139 179.732 177.584 0.014 0.000 1.182 62 A CA 2.326 54.370 52.037 0.011 0.000 0.633 62 A CB -1.618 17.383 19.000 0.002 0.000 0.819 62 A HN 0.562 nan 8.150 nan 0.000 0.448 63 A N -1.025 121.802 122.820 0.012 0.000 2.070 63 A HA 0.159 4.479 4.320 -0.001 0.000 0.220 63 A C 2.151 179.745 177.584 0.016 0.000 1.159 63 A CA 1.751 53.795 52.037 0.012 0.000 0.656 63 A CB -0.918 18.087 19.000 0.008 0.000 0.800 63 A HN 0.832 nan 8.150 nan 0.000 0.453 64 G N -1.112 107.701 108.800 0.022 0.000 3.042 64 G HA2 0.175 4.135 3.960 -0.001 0.000 0.212 64 G HA3 0.175 4.135 3.960 -0.001 0.000 0.212 64 G C 0.766 175.687 174.900 0.036 0.000 1.166 64 G CA -0.479 44.637 45.100 0.027 0.000 0.767 64 G HN 0.466 nan 8.290 nan 0.000 0.546 65 R N -0.039 120.484 120.500 0.038 0.000 2.643 65 R HA 0.500 4.839 4.340 -0.001 0.000 0.270 65 R C 0.699 177.023 176.300 0.039 0.000 1.061 65 R CA 1.033 57.162 56.100 0.048 0.000 1.107 65 R CB 0.769 31.096 30.300 0.045 0.000 0.999 65 R HN 0.295 nan 8.270 nan 0.000 0.460 66 G N 0.464 109.291 108.800 0.045 0.000 2.404 66 G HA2 0.139 4.098 3.960 -0.001 0.000 0.253 66 G HA3 0.139 4.098 3.960 -0.001 0.000 0.253 66 G C -1.932 172.991 174.900 0.037 0.000 1.253 66 G CA -0.623 44.498 45.100 0.035 0.000 0.917 66 G HN 0.448 nan 8.290 nan 0.000 0.480 67 Q N -0.252 119.564 119.800 0.026 0.000 2.289 67 Q HA 0.610 4.950 4.340 -0.001 0.000 0.270 67 Q C -0.621 175.386 176.000 0.012 0.000 1.038 67 Q CA -0.626 55.189 55.803 0.021 0.000 0.812 67 Q CB 2.199 30.948 28.738 0.018 0.000 1.300 67 Q HN 1.319 nan 8.270 nan 0.000 0.427 68 V N 3.881 123.799 119.914 0.008 0.000 2.694 68 V HA 0.552 4.672 4.120 -0.001 0.000 0.306 68 V C -0.694 175.399 176.094 -0.002 0.000 1.054 68 V CA 1.533 63.833 62.300 -0.000 0.000 1.161 68 V CB 0.339 32.157 31.823 -0.007 0.000 0.916 68 V HN 0.956 nan 8.190 nan 0.000 0.490 69 S N 3.633 119.332 115.700 -0.002 0.000 2.615 69 S HA 0.690 5.159 4.470 -0.001 0.000 0.269 69 S C 0.260 174.859 174.600 -0.002 0.000 1.161 69 S CA -0.127 58.072 58.200 -0.002 0.000 0.817 69 S CB 1.307 64.508 63.200 0.001 0.000 1.131 69 S HN 2.427 nan 8.310 nan 0.000 0.467 70 G N -0.147 108.652 108.800 -0.000 0.000 2.323 70 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.292 70 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.292 70 G C -0.601 174.297 174.900 -0.002 0.000 1.040 70 G CA 0.712 45.812 45.100 0.000 0.000 0.942 70 G HN 1.430 nan 8.290 nan 0.000 0.506 71 L N -0.116 121.105 121.223 -0.004 0.000 2.408 71 L HA 0.861 5.201 4.340 -0.001 0.000 0.268 71 L C -0.388 176.479 176.870 -0.005 0.000 0.986 71 L CA -1.355 53.479 54.840 -0.010 0.000 0.820 71 L CB 1.678 43.727 42.059 -0.018 0.000 1.303 71 L HN 0.145 nan 8.230 nan 0.000 0.411 72 I N 5.166 125.729 120.570 -0.012 0.000 2.509 72 I HA 0.412 4.582 4.170 -0.001 0.000 0.293 72 I C -0.917 175.174 176.117 -0.044 0.000 1.020 72 I CA -0.741 60.554 61.300 -0.009 0.000 1.088 72 I CB 1.909 39.909 38.000 -0.000 0.000 1.267 72 I HN 0.422 nan 8.210 nan 0.000 0.430 73 L N 5.537 126.734 121.223 -0.043 0.000 2.272 73 L HA 0.402 4.742 4.340 -0.001 0.000 0.289 73 L C -0.555 176.202 176.870 -0.190 0.000 1.032 73 L CA -0.527 54.217 54.840 -0.159 0.000 0.810 73 L CB 0.837 42.825 42.059 -0.119 0.000 1.205 73 L HN 0.521 nan 8.230 nan 0.000 0.422 74 N N 3.280 121.810 118.700 -0.283 0.000 2.426 74 N HA 0.495 5.235 4.740 -0.001 0.000 0.275 74 N C -1.195 174.106 175.510 -0.349 0.000 1.019 74 N CA -0.021 52.919 53.050 -0.182 0.000 0.941 74 N CB 0.938 39.363 38.487 -0.103 0.000 1.123 74 N HN 0.224 nan 8.380 nan 0.000 0.486 75 F N 0.415 120.373 119.950 0.013 0.000 2.477 75 F HA 0.316 4.843 4.527 -0.001 0.000 0.335 75 F C 0.731 176.554 175.800 0.037 0.000 1.130 75 F CA -0.832 57.190 58.000 0.036 0.000 0.948 75 F CB 1.491 40.530 39.000 0.065 0.000 1.154 75 F HN 0.194 nan 8.300 nan 0.000 0.439 76 E N 3.047 123.361 120.200 0.189 0.000 2.289 76 E HA 0.502 4.852 4.350 -0.001 0.000 0.278 76 E C -0.736 175.953 176.600 0.148 0.000 1.032 76 E CA -0.573 55.908 56.400 0.136 0.000 0.854 76 E CB 1.747 31.496 29.700 0.082 0.000 1.046 76 E HN 0.465 nan 8.360 nan 0.000 0.409 77 V N 0.030 120.023 119.914 0.133 0.000 3.078 77 V HA 0.304 4.423 4.120 -0.001 0.000 0.311 77 V C 0.075 176.227 176.094 0.098 0.000 1.138 77 V CA -0.814 61.557 62.300 0.118 0.000 1.007 77 V CB 2.118 34.023 31.823 0.137 0.000 1.045 77 V HN 0.479 nan 8.190 nan 0.000 0.432 78 D N 0.544 120.991 120.400 0.079 0.000 2.183 78 D HA 0.054 4.694 4.640 -0.001 0.000 0.203 78 D C 0.231 176.575 176.300 0.074 0.000 0.969 78 D CA 1.766 55.805 54.000 0.066 0.000 0.842 78 D CB 0.318 41.147 40.800 0.048 0.000 0.957 78 D HN 0.800 nan 8.370 nan 0.000 0.484 79 D N -0.659 119.794 120.400 0.088 0.000 2.468 79 D HA 0.106 4.746 4.640 -0.001 0.000 0.272 79 D C -1.900 174.485 176.300 0.141 0.000 1.221 79 D CA -1.708 52.348 54.000 0.093 0.000 0.860 79 D CB 1.504 42.343 40.800 0.065 0.000 1.190 79 D HN -0.104 nan 8.370 nan 0.000 0.509 80 P HA -0.094 nan 4.420 nan 0.000 0.218 80 P C 0.668 178.138 177.300 0.283 0.000 1.149 80 P CA 0.846 64.137 63.100 0.319 0.000 0.817 80 P CB 0.811 32.711 31.700 0.334 0.000 0.785 81 D N 0.014 120.507 120.400 0.154 0.000 2.092 81 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 81 D C 2.268 178.616 176.300 0.081 0.000 0.994 81 D CA 1.233 55.285 54.000 0.087 0.000 0.828 81 D CB -0.388 40.444 40.800 0.054 0.000 0.963 81 D HN 0.123 nan 8.370 nan 0.000 0.450 82 R N 0.440 120.982 120.500 0.070 0.000 2.096 82 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 82 R C 1.951 178.264 176.300 0.022 0.000 1.127 82 R CA 0.842 56.962 56.100 0.033 0.000 0.968 82 R CB -0.084 30.232 30.300 0.026 0.000 0.861 82 R HN 0.248 nan 8.270 nan 0.000 0.440 83 E N 0.164 120.422 120.200 0.096 0.000 2.072 83 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 83 E C 1.717 178.347 176.600 0.050 0.000 0.985 83 E CA 1.080 57.561 56.400 0.135 0.000 0.801 83 E CB -0.484 29.401 29.700 0.309 0.000 0.750 83 E HN 0.405 nan 8.360 nan 0.000 0.452 84 Y N 1.727 121.844 120.300 -0.305 0.000 2.128 84 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 84 Y C 2.314 177.978 175.900 -0.393 0.000 1.154 84 Y CA 1.841 59.419 58.100 -0.870 0.000 1.149 84 Y CB -0.515 37.247 38.460 -1.163 0.000 0.976 84 Y HN 0.006 nan 8.280 nan 0.000 0.505 85 A N 0.909 123.505 122.820 -0.375 0.000 1.883 85 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 85 A C 2.444 179.823 177.584 -0.342 0.000 1.186 85 A CA 2.002 53.815 52.037 -0.374 0.000 0.624 85 A CB -0.932 17.990 19.000 -0.130 0.000 0.822 85 A HN 0.589 nan 8.150 nan 0.000 0.444 86 R N -0.401 119.960 120.500 -0.231 0.000 2.073 86 R HA -0.063 4.277 4.340 -0.001 0.000 0.234 86 R C 2.017 178.181 176.300 -0.227 0.000 1.134 86 R CA 1.687 57.676 56.100 -0.185 0.000 0.952 86 R CB -0.388 29.834 30.300 -0.131 0.000 0.850 86 R HN 0.523 nan 8.270 nan 0.000 0.433 87 L N 0.585 121.655 121.223 -0.255 0.000 2.109 87 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 87 L C 2.914 179.617 176.870 -0.280 0.000 1.086 87 L CA 0.952 55.641 54.840 -0.251 0.000 0.760 87 L CB -0.590 41.408 42.059 -0.102 0.000 0.910 87 L HN 0.355 nan 8.230 nan 0.000 0.437 88 Q N 0.258 119.790 119.800 -0.447 0.000 2.084 88 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 88 Q C 2.119 177.953 176.000 -0.276 0.000 0.978 88 Q CA 1.593 57.136 55.803 -0.434 0.000 0.844 88 Q CB -0.024 28.206 28.738 -0.846 0.000 0.898 88 Q HN 0.500 nan 8.270 nan 0.000 0.426 89 Q N -0.667 118.969 119.800 -0.272 0.000 2.297 89 Q HA 0.003 4.342 4.340 -0.001 0.000 0.204 89 Q C 1.601 177.525 176.000 -0.126 0.000 0.962 89 Q CA 1.082 56.782 55.803 -0.171 0.000 0.879 89 Q CB -0.081 28.564 28.738 -0.154 0.000 0.947 89 Q HN 0.409 nan 8.270 nan 0.000 0.462 90 A N -0.284 122.451 122.820 -0.142 0.000 2.238 90 A HA 0.291 4.611 4.320 -0.001 0.000 0.208 90 A C 1.447 178.973 177.584 -0.096 0.000 1.177 90 A CA 0.978 52.955 52.037 -0.099 0.000 0.804 90 A CB -0.155 18.777 19.000 -0.113 0.000 0.823 90 A HN 0.402 nan 8.150 nan 0.000 0.482 91 G N -1.766 106.971 108.800 -0.105 0.000 2.141 91 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.242 91 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.242 91 G C -0.055 174.816 174.900 -0.049 0.000 0.982 91 G CA 0.147 45.209 45.100 -0.063 0.000 0.662 91 G HN 0.345 nan 8.290 nan 0.000 0.527 92 L N 2.171 123.344 121.223 -0.084 0.000 2.461 92 L HA 0.432 4.772 4.340 -0.001 0.000 0.272 92 L C -1.116 175.778 176.870 0.040 0.000 1.197 92 L CA -1.336 53.500 54.840 -0.007 0.000 0.836 92 L CB 0.122 42.175 42.059 -0.010 0.000 1.105 92 L HN 0.027 nan 8.230 nan 0.000 0.477 93 P HA 0.134 nan 4.420 nan 0.000 0.276 93 P C -0.968 176.408 177.300 0.126 0.000 1.235 93 P CA -0.145 63.000 63.100 0.074 0.000 0.772 93 P CB 0.661 32.394 31.700 0.055 0.000 0.871 94 I N 4.708 125.355 120.570 0.129 0.000 2.306 94 I HA 0.109 4.278 4.170 -0.001 0.000 0.288 94 I C 1.357 177.559 176.117 0.141 0.000 1.036 94 I CA -0.537 60.880 61.300 0.194 0.000 1.221 94 I CB 0.850 38.993 38.000 0.239 0.000 1.385 94 I HN 0.248 nan 8.210 nan 0.000 0.472 95 L N 6.482 127.788 121.223 0.139 0.000 2.354 95 L HA 0.195 4.534 4.340 -0.001 0.000 0.212 95 L C 0.310 177.223 176.870 0.071 0.000 1.091 95 L CA 0.853 55.746 54.840 0.088 0.000 0.828 95 L CB 0.011 42.113 42.059 0.073 0.000 0.973 95 L HN 0.441 nan 8.230 nan 0.000 0.461 96 L N -0.761 120.514 121.223 0.086 0.000 2.516 96 L HA 0.394 4.733 4.340 -0.001 0.000 0.267 96 L C 0.054 176.947 176.870 0.038 0.000 0.957 96 L CA -0.302 54.556 54.840 0.030 0.000 0.860 96 L CB 1.582 43.627 42.059 -0.023 0.000 1.265 96 L HN 0.073 nan 8.230 nan 0.000 0.403 97 T N 1.581 116.117 114.554 -0.030 0.000 2.813 97 T HA 0.432 4.782 4.350 -0.001 0.000 0.297 97 T C 0.571 175.169 174.700 -0.169 0.000 1.036 97 T CA -0.733 61.280 62.100 -0.145 0.000 1.044 97 T CB 0.438 69.200 68.868 -0.177 0.000 0.993 97 T HN 0.516 nan 8.240 nan 0.000 0.535 98 L N 2.550 123.595 121.223 -0.297 0.000 2.601 98 L HA 0.196 4.536 4.340 -0.001 0.000 0.277 98 L C 1.118 177.924 176.870 -0.106 0.000 1.219 98 L CA 0.391 55.126 54.840 -0.174 0.000 0.915 98 L CB -0.242 41.661 42.059 -0.260 0.000 1.160 98 L HN 0.774 nan 8.230 nan 0.000 0.494 99 R N 0.958 121.435 120.500 -0.037 0.000 2.680 99 R HA 0.479 4.819 4.340 -0.001 0.000 0.269 99 R C -1.837 174.530 176.300 0.113 0.000 1.026 99 R CA -1.101 55.011 56.100 0.019 0.000 0.889 99 R CB 1.351 31.657 30.300 0.011 0.000 1.241 99 R HN 0.243 nan 8.270 nan 0.000 0.463 100 D N 1.504 121.955 120.400 0.085 0.000 2.255 100 D HA 0.242 4.881 4.640 -0.001 0.000 0.249 100 D C -0.128 176.228 176.300 0.094 0.000 1.078 100 D CA -0.091 53.964 54.000 0.092 0.000 0.896 100 D CB 1.323 42.156 40.800 0.054 0.000 1.194 100 D HN 0.313 nan 8.370 nan 0.000 0.429 106 R N 2.588 123.152 120.500 0.106 0.000 2.338 106 R HA 0.569 4.909 4.340 -0.001 0.000 0.317 106 R C -1.116 175.351 176.300 0.278 0.000 0.968 106 R CA -0.114 56.093 56.100 0.179 0.000 0.849 106 R CB 0.881 31.255 30.300 0.124 0.000 1.128 106 R HN 0.889 nan 8.270 nan 0.000 0.448 107 H N 2.546 121.677 119.070 0.101 0.000 2.967 107 H HA 0.394 4.949 4.556 -0.001 0.000 0.318 107 H C -1.800 173.654 175.328 0.209 0.000 1.375 107 H CA -1.113 55.010 56.048 0.124 0.000 1.132 107 H CB 0.932 30.721 29.762 0.046 0.000 1.848 107 H HN 0.491 nan 8.280 nan 0.000 0.524 108 F N 0.074 119.956 119.950 -0.114 0.000 2.643 108 F HA 0.780 5.306 4.527 -0.000 0.000 0.314 108 F C -2.007 173.778 175.800 -0.025 0.000 1.096 108 F CA -1.262 56.625 58.000 -0.187 0.000 0.953 108 F CB 1.323 40.281 39.000 -0.070 0.000 1.345 108 F HN 0.322 nan 8.300 nan 0.000 0.468 109 I N 1.532 122.106 120.570 0.007 0.000 2.466 109 I HA 0.574 4.743 4.170 -0.001 0.000 0.289 109 I C 0.061 176.272 176.117 0.156 0.000 1.026 109 I CA -0.171 61.120 61.300 -0.016 0.000 1.078 109 I CB 1.991 40.007 38.000 0.026 0.000 1.249 109 I HN 0.944 nan 8.210 nan 0.000 0.429 110 T N 3.621 118.251 114.554 0.127 0.000 2.678 110 T HA 0.976 5.326 4.350 -0.001 0.000 0.260 110 T C -1.350 173.436 174.700 0.143 0.000 0.932 110 T CA -0.374 61.858 62.100 0.219 0.000 1.043 110 T CB 1.496 70.586 68.868 0.369 0.000 1.413 110 T HN 0.768 nan 8.240 nan 0.000 0.568 111 A N 1.294 124.206 122.820 0.153 0.000 2.605 111 A HA 0.618 4.937 4.320 -0.001 0.000 0.294 111 A C -1.330 176.229 177.584 -0.041 0.000 1.062 111 A CA -0.626 51.444 52.037 0.054 0.000 0.682 111 A CB 1.209 20.218 19.000 0.014 0.000 1.278 111 A HN 0.889 nan 8.150 nan 0.000 0.410 112 D N 0.683 120.946 120.400 -0.229 0.000 2.451 112 D HA 0.463 5.102 4.640 -0.001 0.000 0.259 112 D C -2.041 173.909 176.300 -0.583 0.000 1.201 112 D CA -1.693 51.830 54.000 -0.796 0.000 1.028 112 D CB 0.238 40.628 40.800 -0.683 0.000 1.095 112 D HN 0.066 nan 8.370 nan 0.000 0.539 113 P HA 0.011 nan 4.420 nan 0.000 0.226 113 P C 0.131 177.319 177.300 -0.187 0.000 1.153 113 P CA 0.974 63.869 63.100 -0.343 0.000 0.777 113 P CB -0.027 31.498 31.700 -0.292 0.000 0.794 114 N N -1.420 117.178 118.700 -0.170 0.000 2.412 114 N HA 0.152 4.891 4.740 -0.001 0.000 0.184 114 N C 1.215 176.686 175.510 -0.065 0.000 1.101 114 N CA 0.755 53.755 53.050 -0.084 0.000 0.881 114 N CB -0.215 38.242 38.487 -0.050 0.000 0.969 114 N HN 0.043 nan 8.380 nan 0.000 0.459 115 G N 0.015 108.764 108.800 -0.085 0.000 2.143 115 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.249 115 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.249 115 G C -0.028 174.856 174.900 -0.027 0.000 0.981 115 G CA -0.075 44.996 45.100 -0.049 0.000 0.665 115 G HN 0.162 nan 8.290 nan 0.000 0.528 116 V N 2.004 121.903 119.914 -0.026 0.000 2.493 116 V HA 0.249 4.369 4.120 -0.001 0.000 0.292 116 V C 1.447 177.552 176.094 0.018 0.000 1.016 116 V CA 0.140 62.445 62.300 0.008 0.000 1.097 116 V CB 0.953 32.804 31.823 0.047 0.000 0.947 116 V HN 0.363 nan 8.190 nan 0.000 0.479 117 L N 6.267 127.504 121.223 0.024 0.000 2.417 117 L HA 0.433 4.772 4.340 -0.001 0.000 0.268 117 L C -0.138 176.763 176.870 0.052 0.000 1.158 117 L CA 0.026 54.888 54.840 0.036 0.000 0.819 117 L CB 0.724 42.803 42.059 0.033 0.000 1.112 117 L HN 0.498 nan 8.230 nan 0.000 0.458 118 I N 2.182 122.787 120.570 0.059 0.000 2.439 118 I HA 0.201 4.371 4.170 -0.001 0.000 0.283 118 I C -0.854 175.282 176.117 0.032 0.000 1.023 118 I CA -0.406 60.940 61.300 0.076 0.000 1.100 118 I CB 1.842 39.848 38.000 0.011 0.000 1.238 118 I HN 0.450 nan 8.210 nan 0.000 0.445 119 D N 7.701 128.136 120.400 0.058 0.000 2.329 119 D HA 0.355 4.995 4.640 -0.001 0.000 0.232 119 D C -0.659 175.661 176.300 0.033 0.000 1.088 119 D CA -0.326 53.689 54.000 0.025 0.000 0.835 119 D CB 1.319 42.169 40.800 0.084 0.000 1.078 119 D HN 0.161 nan 8.370 nan 0.000 0.495 120 I N 5.745 126.218 120.570 -0.163 0.000 2.307 120 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 120 I C 0.195 176.337 176.117 0.042 0.000 1.021 120 I CA -0.523 60.717 61.300 -0.100 0.000 1.224 120 I CB 0.645 38.407 38.000 -0.397 0.000 1.376 120 I HN 0.310 nan 8.210 nan 0.000 0.470 121 I N 6.197 126.842 120.570 0.125 0.000 2.545 121 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 121 I C 0.092 176.281 176.117 0.119 0.000 1.040 121 I CA -0.634 60.746 61.300 0.134 0.000 1.068 121 I CB 2.620 40.658 38.000 0.065 0.000 1.251 121 I HN 0.484 nan 8.210 nan 0.000 0.424 122 K N 0.000 120.470 120.400 0.117 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 122 K CA 0.000 56.340 56.287 0.089 0.000 0.838 122 K CB 0.000 32.557 32.500 0.095 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543