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 3nmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N -0.938 119.460 120.400 -0.004 0.000 2.511 2 D HA 0.451 5.091 4.640 0.001 0.000 0.276 2 D C 1.007 177.312 176.300 0.009 0.000 1.220 2 D CA -0.274 53.726 54.000 0.001 0.000 1.077 2 D CB 0.365 41.168 40.800 0.006 0.000 1.126 2 D HN 0.527 nan 8.370 nan 0.000 0.583 3 L N -0.103 121.135 121.223 0.026 0.000 2.044 3 L HA -0.009 4.332 4.340 0.001 0.000 0.205 3 L C 2.263 179.172 176.870 0.064 0.000 1.075 3 L CA 1.712 56.585 54.840 0.055 0.000 0.747 3 L CB -0.806 41.308 42.059 0.092 0.000 0.903 3 L HN 0.486 nan 8.230 nan 0.000 0.435 4 E N -0.510 119.721 120.200 0.051 0.000 2.058 4 E HA -0.236 4.115 4.350 0.001 0.000 0.194 4 E C 1.747 178.372 176.600 0.041 0.000 0.997 4 E CA 1.438 57.867 56.400 0.048 0.000 0.801 4 E CB -0.150 29.569 29.700 0.031 0.000 0.746 4 E HN 0.553 nan 8.360 nan 0.000 0.450 5 D N 0.452 120.868 120.400 0.028 0.000 2.144 5 D HA -0.124 4.516 4.640 0.001 0.000 0.199 5 D C 1.655 177.969 176.300 0.023 0.000 0.984 5 D CA 0.685 54.697 54.000 0.021 0.000 0.834 5 D CB -0.338 40.468 40.800 0.011 0.000 0.955 5 D HN 0.088 nan 8.370 nan 0.000 0.465 6 N N 0.425 119.138 118.700 0.021 0.000 2.069 6 N HA -0.111 4.629 4.740 0.001 0.000 0.191 6 N C 1.804 177.344 175.510 0.051 0.000 1.031 6 N CA 0.851 53.911 53.050 0.017 0.000 0.852 6 N CB -0.242 38.236 38.487 -0.015 0.000 1.018 6 N HN 0.185 nan 8.380 nan 0.000 0.423 7 M N 0.791 120.441 119.600 0.082 0.000 2.254 7 M HA -0.028 4.452 4.480 0.001 0.000 0.265 7 M C 1.942 178.295 176.300 0.087 0.000 1.066 7 M CA 0.850 56.222 55.300 0.120 0.000 1.123 7 M CB -0.911 31.780 32.600 0.153 0.000 1.388 7 M HN 0.227 nan 8.290 nan 0.000 0.425 8 E N 0.170 120.405 120.200 0.059 0.000 2.021 8 E HA -0.183 4.167 4.350 0.001 0.000 0.200 8 E C 1.785 178.409 176.600 0.040 0.000 1.015 8 E CA 2.342 58.768 56.400 0.044 0.000 0.824 8 E CB 0.103 29.822 29.700 0.031 0.000 0.762 8 E HN 0.401 nan 8.360 nan 0.000 0.454 9 T N 1.681 116.255 114.554 0.033 0.000 2.592 9 T HA -0.256 4.094 4.350 0.001 0.000 0.267 9 T C 1.896 176.617 174.700 0.035 0.000 1.060 9 T CA 1.625 63.741 62.100 0.027 0.000 1.167 9 T CB -0.514 68.365 68.868 0.018 0.000 0.863 9 T HN 0.145 nan 8.240 nan 0.000 0.431 10 L N 0.737 121.989 121.223 0.048 0.000 2.021 10 L HA -0.230 4.111 4.340 0.001 0.000 0.215 10 L C 2.663 179.566 176.870 0.055 0.000 1.074 10 L CA 1.756 56.630 54.840 0.058 0.000 0.760 10 L CB -0.585 41.527 42.059 0.089 0.000 0.889 10 L HN 0.328 nan 8.230 nan 0.000 0.433 11 N N -0.302 118.436 118.700 0.062 0.000 2.106 11 N HA -0.189 4.551 4.740 0.001 0.000 0.188 11 N C 1.495 177.028 175.510 0.039 0.000 1.029 11 N CA 1.460 54.544 53.050 0.057 0.000 0.848 11 N CB 0.007 38.532 38.487 0.063 0.000 1.007 11 N HN 0.180 nan 8.380 nan 0.000 0.423 12 D N 0.053 120.473 120.400 0.033 0.000 2.104 12 D HA -0.127 4.513 4.640 0.001 0.000 0.194 12 D C 1.413 177.726 176.300 0.021 0.000 0.994 12 D CA 0.891 54.905 54.000 0.024 0.000 0.830 12 D CB -0.500 40.313 40.800 0.021 0.000 0.959 12 D HN 0.359 nan 8.370 nan 0.000 0.452 13 N N 0.371 119.084 118.700 0.022 0.000 2.309 13 N HA -0.098 4.643 4.740 0.001 0.000 0.182 13 N C 1.911 177.431 175.510 0.017 0.000 1.018 13 N CA 0.127 53.188 53.050 0.018 0.000 0.876 13 N CB -0.025 38.472 38.487 0.017 0.000 0.972 13 N HN 0.127 nan 8.380 nan 0.000 0.434 14 L N 1.717 122.953 121.223 0.022 0.000 2.141 14 L HA -0.092 4.248 4.340 0.001 0.000 0.209 14 L C 2.126 179.005 176.870 0.017 0.000 1.094 14 L CA 1.606 56.458 54.840 0.019 0.000 0.763 14 L CB -0.173 41.901 42.059 0.024 0.000 0.908 14 L HN -0.092 nan 8.230 nan 0.000 0.437 15 K N -1.441 118.970 120.400 0.018 0.000 2.031 15 K HA -0.087 4.234 4.320 0.001 0.000 0.205 15 K C 1.948 178.555 176.600 0.012 0.000 1.049 15 K CA 1.441 57.737 56.287 0.015 0.000 0.939 15 K CB -0.267 32.243 32.500 0.016 0.000 0.717 15 K HN 0.139 nan 8.250 nan 0.000 0.438 16 V N 1.614 121.535 119.914 0.012 0.000 2.250 16 V HA -0.343 3.778 4.120 0.001 0.000 0.253 16 V C 2.105 178.203 176.094 0.008 0.000 1.065 16 V CA 2.116 64.422 62.300 0.009 0.000 1.039 16 V CB -0.471 31.357 31.823 0.009 0.000 0.647 16 V HN 0.312 nan 8.190 nan 0.000 0.446 17 I N -0.626 119.949 120.570 0.009 0.000 2.286 17 I HA -0.243 3.927 4.170 0.001 0.000 0.248 17 I C 2.491 178.612 176.117 0.006 0.000 1.115 17 I CA 1.554 62.858 61.300 0.007 0.000 1.392 17 I CB -0.415 37.589 38.000 0.007 0.000 1.065 17 I HN 0.317 nan 8.210 nan 0.000 0.418 18 E N 0.668 120.872 120.200 0.007 0.000 2.171 18 E HA -0.265 4.086 4.350 0.001 0.000 0.197 18 E C 1.711 178.314 176.600 0.006 0.000 0.997 18 E CA 1.276 57.679 56.400 0.006 0.000 0.810 18 E CB 0.101 29.806 29.700 0.008 0.000 0.738 18 E HN 0.130 nan 8.360 nan 0.000 0.467 19 K N -0.511 119.893 120.400 0.006 0.000 2.374 19 K HA 0.259 4.580 4.320 0.001 0.000 0.196 19 K C -0.495 176.108 176.600 0.005 0.000 1.023 19 K CA 0.101 56.391 56.287 0.005 0.000 1.103 19 K CB 0.788 33.292 32.500 0.006 0.000 0.848 19 K HN 0.072 nan 8.250 nan 0.000 0.528 20 A N 0.695 123.518 122.820 0.004 0.000 2.388 20 A HA 0.137 4.457 4.320 0.001 0.000 0.257 20 A C 0.228 177.813 177.584 0.003 0.000 1.095 20 A CA -0.120 51.920 52.037 0.004 0.000 0.791 20 A CB 0.297 19.299 19.000 0.004 0.000 1.029 20 A HN 0.220 nan 8.150 nan 0.000 0.489 21 D N 0.053 120.455 120.400 0.003 0.000 2.324 21 D HA 0.032 4.673 4.640 0.001 0.000 0.212 21 D C 0.079 176.380 176.300 0.002 0.000 0.984 21 D CA 1.103 55.105 54.000 0.002 0.000 0.885 21 D CB 0.225 41.027 40.800 0.002 0.000 0.996 21 D HN 0.797 nan 8.370 nan 0.000 0.505 22 N N -1.284 117.417 118.700 0.002 0.000 2.902 22 N HA 0.412 5.153 4.740 0.001 0.000 0.268 22 N C 0.204 175.715 175.510 0.002 0.000 1.450 22 N CA -0.540 52.511 53.050 0.002 0.000 0.819 22 N CB 1.111 39.599 38.487 0.002 0.000 1.540 22 N HN -0.218 nan 8.380 nan 0.000 0.545 23 A N -0.439 122.382 122.820 0.001 0.000 1.968 23 A HA 0.256 4.576 4.320 0.001 0.000 0.217 23 A C 2.037 179.622 177.584 0.002 0.000 1.169 23 A CA 1.538 53.576 52.037 0.001 0.000 0.638 23 A CB -1.410 17.591 19.000 0.001 0.000 0.812 23 A HN 0.829 nan 8.150 nan 0.000 0.446 24 A N -0.567 122.254 122.820 0.001 0.000 1.902 24 A HA -0.229 4.092 4.320 0.001 0.000 0.217 24 A C 2.106 179.691 177.584 0.002 0.000 1.181 24 A CA 1.775 53.812 52.037 0.002 0.000 0.623 24 A CB -0.605 18.396 19.000 0.001 0.000 0.818 24 A HN 0.592 nan 8.150 nan 0.000 0.443 25 Q N -0.700 119.102 119.800 0.002 0.000 2.112 25 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 25 Q C 2.126 178.128 176.000 0.003 0.000 0.987 25 Q CA 2.078 57.883 55.803 0.003 0.000 0.858 25 Q CB -0.292 28.448 28.738 0.003 0.000 0.905 25 Q HN 0.500 nan 8.270 nan 0.000 0.420 26 V N 0.505 120.421 119.914 0.003 0.000 2.323 26 V HA -0.223 3.898 4.120 0.001 0.000 0.244 26 V C 2.189 178.285 176.094 0.003 0.000 1.041 26 V CA 1.574 63.876 62.300 0.003 0.000 1.025 26 V CB -0.501 31.324 31.823 0.003 0.000 0.656 26 V HN 0.312 nan 8.190 nan 0.000 0.451 27 K N -0.079 120.323 120.400 0.002 0.000 2.089 27 K HA -0.321 4.000 4.320 0.001 0.000 0.210 27 K C 1.886 178.488 176.600 0.002 0.000 1.048 27 K CA 2.480 58.769 56.287 0.002 0.000 0.926 27 K CB -0.301 32.200 32.500 0.001 0.000 0.714 27 K HN 0.546 nan 8.250 nan 0.000 0.448 28 D N -0.610 119.792 120.400 0.003 0.000 2.078 28 D HA -0.127 4.513 4.640 0.001 0.000 0.193 28 D C 1.729 178.032 176.300 0.004 0.000 0.990 28 D CA 1.753 55.754 54.000 0.003 0.000 0.827 28 D CB -0.062 40.739 40.800 0.003 0.000 0.975 28 D HN 0.304 nan 8.370 nan 0.000 0.451 29 A N 0.332 123.155 122.820 0.005 0.000 1.865 29 A HA -0.173 4.148 4.320 0.001 0.000 0.217 29 A C 2.415 180.004 177.584 0.007 0.000 1.191 29 A CA 1.412 53.453 52.037 0.007 0.000 0.623 29 A CB -1.153 17.852 19.000 0.008 0.000 0.826 29 A HN 0.373 nan 8.150 nan 0.000 0.444 30 L N -0.758 120.469 121.223 0.006 0.000 2.089 30 L HA -0.244 4.096 4.340 0.001 0.000 0.213 30 L C 2.808 179.682 176.870 0.005 0.000 1.079 30 L CA 1.948 56.792 54.840 0.006 0.000 0.758 30 L CB -0.902 41.160 42.059 0.005 0.000 0.891 30 L HN 0.410 nan 8.230 nan 0.000 0.433 31 T N -0.850 113.706 114.554 0.003 0.000 2.737 31 T HA -0.152 4.199 4.350 0.001 0.000 0.265 31 T C 1.932 176.633 174.700 0.001 0.000 1.038 31 T CA 0.986 63.087 62.100 0.001 0.000 1.144 31 T CB -0.003 68.865 68.868 0.000 0.000 0.866 31 T HN 0.258 nan 8.240 nan 0.000 0.434 32 K N 0.732 121.133 120.400 0.002 0.000 2.020 32 K HA -0.076 4.244 4.320 0.001 0.000 0.212 32 K C 2.398 179.000 176.600 0.003 0.000 1.050 32 K CA 1.436 57.724 56.287 0.002 0.000 0.929 32 K CB -0.339 32.164 32.500 0.004 0.000 0.714 32 K HN 0.368 nan 8.250 nan 0.000 0.443 33 M N 0.042 119.646 119.600 0.008 0.000 2.080 33 M HA -0.222 4.258 4.480 0.001 0.000 0.260 33 M C 2.424 178.729 176.300 0.009 0.000 1.068 33 M CA 1.590 56.898 55.300 0.014 0.000 1.109 33 M CB -0.395 32.216 32.600 0.019 0.000 1.342 33 M HN 0.126 nan 8.290 nan 0.000 0.405 34 R N 0.445 120.948 120.500 0.006 0.000 2.113 34 R HA -0.217 4.124 4.340 0.001 0.000 0.244 34 R C 2.179 178.472 176.300 -0.013 0.000 1.142 34 R CA 2.074 58.175 56.100 0.002 0.000 0.953 34 R CB -0.412 29.888 30.300 0.001 0.000 0.860 34 R HN 0.411 nan 8.270 nan 0.000 0.438 35 A N 0.454 123.265 122.820 -0.015 0.000 1.865 35 A HA -0.184 4.137 4.320 0.001 0.000 0.217 35 A C 2.381 179.939 177.584 -0.043 0.000 1.191 35 A CA 2.039 54.061 52.037 -0.025 0.000 0.623 35 A CB -1.000 17.989 19.000 -0.018 0.000 0.826 35 A HN 0.586 nan 8.150 nan 0.000 0.444 36 A N -0.302 122.496 122.820 -0.037 0.000 1.877 36 A HA 0.166 4.487 4.320 0.001 0.000 0.216 36 A C 2.551 180.064 177.584 -0.118 0.000 1.186 36 A CA 2.235 54.238 52.037 -0.057 0.000 0.620 36 A CB -1.197 17.789 19.000 -0.022 0.000 0.822 36 A HN 1.214 nan 8.150 nan 0.000 0.443 37 A N -0.331 122.443 122.820 -0.076 0.000 1.903 37 A HA -0.186 4.135 4.320 0.001 0.000 0.219 37 A C 2.203 179.634 177.584 -0.255 0.000 1.191 37 A CA 1.884 53.860 52.037 -0.102 0.000 0.638 37 A CB -0.673 18.354 19.000 0.045 0.000 0.823 37 A HN 0.492 nan 8.150 nan 0.000 0.451 38 L N -1.328 119.808 121.223 -0.145 0.000 2.109 38 L HA -0.125 4.215 4.340 0.001 0.000 0.207 38 L C 2.342 179.110 176.870 -0.170 0.000 1.086 38 L CA 1.514 56.276 54.840 -0.132 0.000 0.760 38 L CB -0.418 41.602 42.059 -0.065 0.000 0.910 38 L HN 0.420 nan 8.230 nan 0.000 0.437 39 D N -0.012 120.294 120.400 -0.156 0.000 2.097 39 D HA -0.197 4.443 4.640 0.001 0.000 0.195 39 D C 2.169 178.348 176.300 -0.201 0.000 0.989 39 D CA 1.396 55.316 54.000 -0.134 0.000 0.827 39 D CB 0.107 40.851 40.800 -0.094 0.000 0.966 39 D HN 0.254 nan 8.370 nan 0.000 0.456 40 A N -0.010 122.601 122.820 -0.348 0.000 2.015 40 A HA -0.179 4.141 4.320 0.001 0.000 0.219 40 A C 2.073 179.262 177.584 -0.658 0.000 1.163 40 A CA 1.336 53.076 52.037 -0.496 0.000 0.646 40 A CB -0.683 17.884 19.000 -0.720 0.000 0.806 40 A HN 0.366 nan 8.150 nan 0.000 0.448 41 Q N 0.196 119.586 119.800 -0.684 0.000 2.291 41 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 41 Q C 1.528 177.495 176.000 -0.054 0.000 0.976 41 Q CA 1.678 57.255 55.803 -0.378 0.000 0.875 41 Q CB -0.039 28.597 28.738 -0.171 0.000 0.927 41 Q HN 0.835 nan 8.270 nan 0.000 0.450 42 K N -1.848 118.520 120.400 -0.054 0.000 2.374 42 K HA 0.368 4.689 4.320 0.001 0.000 0.202 42 K C 0.236 176.863 176.600 0.045 0.000 1.040 42 K CA 0.199 56.498 56.287 0.020 0.000 1.085 42 K CB 0.589 33.084 32.500 -0.008 0.000 0.873 42 K HN -0.010 nan 8.250 nan 0.000 0.539 43 A N 1.729 124.584 122.820 0.059 0.000 2.366 43 A HA 0.278 4.599 4.320 0.001 0.000 0.249 43 A C -0.299 177.337 177.584 0.087 0.000 1.084 43 A CA 0.032 52.112 52.037 0.072 0.000 0.794 43 A CB 0.252 19.293 19.000 0.069 0.000 1.034 43 A HN 0.228 nan 8.150 nan 0.000 0.491 44 T N 4.447 118.984 114.554 -0.028 0.000 2.770 44 T HA 0.498 4.849 4.350 0.001 0.000 0.297 44 T C -2.429 172.142 174.700 -0.216 0.000 0.997 44 T CA -0.764 61.241 62.100 -0.158 0.000 0.949 44 T CB 0.828 69.630 68.868 -0.110 0.000 0.941 44 T HN 0.609 nan 8.240 nan 0.000 0.457 45 P HA 0.169 nan 4.420 nan 0.000 0.269 45 P C -2.166 175.024 177.300 -0.184 0.000 1.209 45 P CA -1.320 61.595 63.100 -0.309 0.000 0.776 45 P CB 0.544 31.898 31.700 -0.576 0.000 0.876 46 P HA -0.198 nan 4.420 nan 0.000 0.216 46 P C 1.383 178.652 177.300 -0.052 0.000 1.167 46 P CA 2.066 65.137 63.100 -0.049 0.000 0.914 46 P CB -0.161 31.529 31.700 -0.015 0.000 0.793 47 K N -0.958 119.423 120.400 -0.032 0.000 2.360 47 K HA -0.047 4.274 4.320 0.001 0.000 0.201 47 K C 1.533 178.120 176.600 -0.022 0.000 1.046 47 K CA 0.862 57.151 56.287 0.003 0.000 0.945 47 K CB -0.346 32.197 32.500 0.071 0.000 0.750 47 K HN 0.279 nan 8.250 nan 0.000 0.464 48 L N -0.166 120.995 121.223 -0.103 0.000 2.728 48 L HA 0.093 4.434 4.340 0.001 0.000 0.238 48 L C 1.651 178.452 176.870 -0.116 0.000 1.143 48 L CA 0.048 54.807 54.840 -0.135 0.000 0.937 48 L CB 0.152 42.036 42.059 -0.291 0.000 1.225 48 L HN 0.130 nan 8.230 nan 0.000 0.507 49 E N 1.054 121.200 120.200 -0.090 0.000 2.204 49 E HA -0.229 4.121 4.350 0.001 0.000 0.195 49 E C 1.226 177.796 176.600 -0.050 0.000 0.990 49 E CA 1.472 57.828 56.400 -0.072 0.000 0.821 49 E CB 0.295 29.963 29.700 -0.054 0.000 0.750 49 E HN 0.521 nan 8.360 nan 0.000 0.477 50 D N -0.149 120.228 120.400 -0.038 0.000 2.340 50 D HA -0.040 4.601 4.640 0.001 0.000 0.220 50 D C -0.036 176.249 176.300 -0.024 0.000 1.039 50 D CA 0.217 54.202 54.000 -0.025 0.000 0.866 50 D CB 0.114 40.904 40.800 -0.016 0.000 0.913 50 D HN -0.065 nan 8.370 nan 0.000 0.523 51 K N 0.951 121.330 120.400 -0.035 0.000 2.138 51 K HA 0.303 4.624 4.320 0.001 0.000 0.263 51 K C 0.341 176.922 176.600 -0.032 0.000 0.965 51 K CA -0.565 55.705 56.287 -0.029 0.000 0.868 51 K CB 1.899 34.380 32.500 -0.032 0.000 1.083 51 K HN 0.101 nan 8.250 nan 0.000 0.443 52 S N 1.352 117.041 115.700 -0.019 0.000 2.576 52 S HA 0.136 4.607 4.470 0.001 0.000 0.276 52 S C -1.788 172.802 174.600 -0.017 0.000 1.339 52 S CA -0.914 57.277 58.200 -0.016 0.000 1.039 52 S CB 0.825 64.020 63.200 -0.008 0.000 0.902 52 S HN 0.286 nan 8.310 nan 0.000 0.516 53 P HA -0.060 nan 4.420 nan 0.000 0.222 53 P C 0.612 177.913 177.300 0.002 0.000 1.142 53 P CA 0.944 64.040 63.100 -0.007 0.000 0.788 53 P CB 0.006 31.705 31.700 -0.001 0.000 0.767 54 D N -0.884 119.517 120.400 0.002 0.000 2.224 54 D HA -0.046 4.595 4.640 0.001 0.000 0.205 54 D C 0.635 176.941 176.300 0.010 0.000 0.965 54 D CA 0.549 54.553 54.000 0.007 0.000 0.852 54 D CB -0.310 40.494 40.800 0.006 0.000 0.947 54 D HN 0.215 nan 8.370 nan 0.000 0.494 55 S N 0.209 115.912 115.700 0.005 0.000 2.579 55 S HA 0.127 4.598 4.470 0.001 0.000 0.275 55 S C -1.671 172.942 174.600 0.021 0.000 1.345 55 S CA -1.144 57.063 58.200 0.010 0.000 1.031 55 S CB 1.291 64.493 63.200 0.004 0.000 0.892 55 S HN -0.145 nan 8.310 nan 0.000 0.529 56 P HA -0.211 nan 4.420 nan 0.000 0.219 56 P C 1.140 178.478 177.300 0.063 0.000 1.158 56 P CA 1.703 64.832 63.100 0.049 0.000 0.895 56 P CB -0.004 31.728 31.700 0.054 0.000 0.792 57 E N -1.907 118.327 120.200 0.056 0.000 2.072 57 E HA -0.096 4.255 4.350 0.001 0.000 0.191 57 E C 2.093 178.639 176.600 -0.090 0.000 0.985 57 E CA 1.120 57.551 56.400 0.053 0.000 0.801 57 E CB -0.599 29.138 29.700 0.062 0.000 0.750 57 E HN 0.120 nan 8.360 nan 0.000 0.452 58 M N -0.111 119.449 119.600 -0.067 0.000 2.175 58 M HA -0.129 4.351 4.480 0.001 0.000 0.264 58 M C 2.249 178.579 176.300 0.049 0.000 1.063 58 M CA 0.955 56.221 55.300 -0.055 0.000 1.119 58 M CB -0.769 31.805 32.600 -0.043 0.000 1.377 58 M HN 0.299 nan 8.290 nan 0.000 0.415 59 C N 0.366 119.693 119.300 0.044 0.000 2.432 59 C HA -0.182 4.278 4.460 0.001 0.000 0.277 59 C C 2.415 177.449 174.990 0.074 0.000 1.249 59 C CA 1.241 60.296 59.018 0.060 0.000 1.725 59 C CB -1.123 26.644 27.740 0.045 0.000 2.028 59 C HN 0.566 nan 8.230 nan 0.000 0.477 60 D N -0.154 120.295 120.400 0.081 0.000 2.106 60 D HA -0.205 4.435 4.640 0.001 0.000 0.191 60 D C 1.833 178.199 176.300 0.110 0.000 0.997 60 D CA 1.416 55.486 54.000 0.115 0.000 0.834 60 D CB -0.352 40.576 40.800 0.214 0.000 0.956 60 D HN 0.417 nan 8.370 nan 0.000 0.448 61 F N 1.119 120.981 119.950 -0.147 0.000 2.032 61 F HA -0.300 4.227 4.527 0.001 0.000 0.297 61 F C 2.227 178.026 175.800 -0.000 0.000 1.125 61 F CA 2.445 60.337 58.000 -0.179 0.000 1.202 61 F CB -0.887 37.927 39.000 -0.310 0.000 0.958 61 F HN 0.044 nan 8.300 nan 0.000 0.491 62 A N -0.027 122.880 122.820 0.144 0.000 1.972 62 A HA -0.045 4.276 4.320 0.001 0.000 0.219 62 A C 2.350 179.955 177.584 0.035 0.000 1.169 62 A CA 1.814 53.918 52.037 0.112 0.000 0.635 62 A CB -1.557 17.531 19.000 0.146 0.000 0.810 62 A HN 0.585 nan 8.150 nan 0.000 0.446 63 A N -0.382 122.441 122.820 0.005 0.000 1.930 63 A HA 0.175 4.495 4.320 0.001 0.000 0.217 63 A C 2.437 179.969 177.584 -0.086 0.000 1.175 63 A CA 1.786 53.813 52.037 -0.016 0.000 0.627 63 A CB -1.475 17.527 19.000 0.003 0.000 0.815 63 A HN 0.783 nan 8.150 nan 0.000 0.443 64 G N -0.453 108.236 108.800 -0.186 0.000 2.649 64 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 64 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 64 G C 1.365 176.030 174.900 -0.392 0.000 1.189 64 G CA 1.464 46.344 45.100 -0.367 0.000 0.777 64 G HN 0.499 nan 8.290 nan 0.000 0.602 65 F N 1.640 121.467 119.950 -0.205 0.000 2.325 65 F HA 0.181 4.708 4.527 0.001 0.000 0.299 65 F C 3.021 178.760 175.800 -0.103 0.000 1.090 65 F CA 0.539 58.437 58.000 -0.170 0.000 1.392 65 F CB -0.111 38.764 39.000 -0.208 0.000 1.053 65 F HN 0.262 nan 8.300 nan 0.000 0.521 66 A N 0.792 123.649 122.820 0.062 0.000 1.865 66 A HA -0.192 4.129 4.320 0.001 0.000 0.217 66 A C 2.166 179.752 177.584 0.002 0.000 1.191 66 A CA 1.777 53.831 52.037 0.030 0.000 0.623 66 A CB -1.095 17.915 19.000 0.017 0.000 0.826 66 A HN 0.352 nan 8.150 nan 0.000 0.444 67 I N -0.923 119.629 120.570 -0.029 0.000 2.208 67 I HA -0.264 3.907 4.170 0.001 0.000 0.245 67 I C 2.431 178.527 176.117 -0.035 0.000 1.097 67 I CA 1.386 62.663 61.300 -0.040 0.000 1.363 67 I CB -0.246 37.716 38.000 -0.063 0.000 1.051 67 I HN 0.420 nan 8.210 nan 0.000 0.413 68 L N 0.126 121.322 121.223 -0.045 0.000 2.017 68 L HA -0.171 4.170 4.340 0.001 0.000 0.208 68 L C 2.448 179.326 176.870 0.013 0.000 1.073 68 L CA 1.762 56.587 54.840 -0.025 0.000 0.745 68 L CB -0.484 41.569 42.059 -0.011 0.000 0.894 68 L HN -0.005 nan 8.230 nan 0.000 0.432 69 V N 0.249 120.185 119.914 0.037 0.000 2.255 69 V HA -0.286 3.834 4.120 0.001 0.000 0.247 69 V C 2.655 178.756 176.094 0.011 0.000 1.051 69 V CA 1.976 64.293 62.300 0.029 0.000 1.018 69 V CB -1.816 30.026 31.823 0.032 0.000 0.641 69 V HN 0.650 nan 8.190 nan 0.000 0.445 70 G N -1.131 107.672 108.800 0.006 0.000 2.505 70 G HA2 -0.315 3.646 3.960 0.001 0.000 0.220 70 G HA3 -0.315 3.646 3.960 0.001 0.000 0.220 70 G C 1.500 176.398 174.900 -0.003 0.000 1.145 70 G CA 1.115 46.215 45.100 -0.000 0.000 0.761 70 G HN 0.589 nan 8.290 nan 0.000 0.571 71 Q N -0.281 119.516 119.800 -0.006 0.000 2.049 71 Q HA 0.062 4.403 4.340 0.001 0.000 0.198 71 Q C 2.736 178.734 176.000 -0.004 0.000 0.971 71 Q CA 0.753 56.551 55.803 -0.009 0.000 0.833 71 Q CB -0.174 28.555 28.738 -0.016 0.000 0.896 71 Q HN 0.530 nan 8.270 nan 0.000 0.434 72 I N 1.643 122.214 120.570 0.000 0.000 2.113 72 I HA -0.340 3.831 4.170 0.001 0.000 0.242 72 I C 1.743 177.861 176.117 0.002 0.000 1.064 72 I CA 1.347 62.650 61.300 0.004 0.000 1.320 72 I CB -0.557 37.449 38.000 0.010 0.000 1.028 72 I HN 0.187 nan 8.210 nan 0.000 0.406 73 D N 0.934 121.336 120.400 0.002 0.000 2.123 73 D HA -0.189 4.451 4.640 0.001 0.000 0.196 73 D C 1.790 178.090 176.300 -0.000 0.000 0.992 73 D CA 1.379 55.380 54.000 0.001 0.000 0.833 73 D CB -0.457 40.343 40.800 0.001 0.000 0.954 73 D HN 0.334 nan 8.370 nan 0.000 0.455 74 D N 0.188 120.587 120.400 -0.002 0.000 2.149 74 D HA -0.103 4.538 4.640 0.001 0.000 0.198 74 D C 1.941 178.240 176.300 -0.002 0.000 0.990 74 D CA 1.169 55.168 54.000 -0.002 0.000 0.839 74 D CB -0.163 40.635 40.800 -0.004 0.000 0.948 74 D HN 0.176 nan 8.370 nan 0.000 0.460 75 A N 0.570 123.389 122.820 -0.002 0.000 1.874 75 A HA -0.033 4.288 4.320 0.001 0.000 0.214 75 A C 2.350 179.934 177.584 0.000 0.000 1.189 75 A CA 0.417 52.453 52.037 -0.001 0.000 0.615 75 A CB -0.717 18.283 19.000 -0.000 0.000 0.830 75 A HN 0.164 nan 8.150 nan 0.000 0.443 76 L N -0.321 120.903 121.223 0.001 0.000 1.997 76 L HA -0.298 4.042 4.340 0.001 0.000 0.216 76 L C 2.708 179.578 176.870 0.000 0.000 1.074 76 L CA 2.397 57.237 54.840 0.001 0.000 0.763 76 L CB -0.436 41.624 42.059 0.001 0.000 0.890 76 L HN 0.549 nan 8.230 nan 0.000 0.434 77 K N 0.112 120.512 120.400 -0.000 0.000 2.113 77 K HA -0.212 4.109 4.320 0.001 0.000 0.208 77 K C 2.088 178.688 176.600 -0.001 0.000 1.047 77 K CA 1.363 57.650 56.287 -0.001 0.000 0.928 77 K CB -0.074 32.425 32.500 -0.001 0.000 0.716 77 K HN 0.265 nan 8.250 nan 0.000 0.446 78 L N -0.003 121.219 121.223 -0.001 0.000 2.072 78 L HA -0.089 4.252 4.340 0.001 0.000 0.205 78 L C 2.532 179.402 176.870 -0.000 0.000 1.079 78 L CA 1.106 55.945 54.840 -0.001 0.000 0.752 78 L CB -0.464 41.594 42.059 -0.001 0.000 0.906 78 L HN 0.310 nan 8.230 nan 0.000 0.436 79 A N -0.461 122.359 122.820 0.000 0.000 2.066 79 A HA -0.158 4.163 4.320 0.001 0.000 0.218 79 A C 1.994 179.579 177.584 0.000 0.000 1.157 79 A CA 1.201 53.238 52.037 0.000 0.000 0.670 79 A CB -0.450 18.551 19.000 0.001 0.000 0.804 79 A HN 0.422 nan 8.150 nan 0.000 0.453 80 N N 0.150 118.850 118.700 0.000 0.000 2.216 80 N HA -0.100 4.641 4.740 0.001 0.000 0.183 80 N C 0.987 176.497 175.510 -0.000 0.000 1.017 80 N CA 1.152 54.202 53.050 0.000 0.000 0.861 80 N CB -0.155 38.332 38.487 -0.000 0.000 0.986 80 N HN 0.648 nan 8.380 nan 0.000 0.428 81 E N -0.000 120.200 120.200 -0.000 0.000 2.512 81 E HA 0.089 4.439 4.350 0.001 0.000 0.195 81 E C 0.841 177.441 176.600 -0.000 0.000 1.083 81 E CA 0.136 56.536 56.400 -0.000 0.000 0.873 81 E CB -0.019 29.681 29.700 -0.000 0.000 0.897 81 E HN 0.350 nan 8.360 nan 0.000 0.514 82 G N 2.283 111.083 108.800 0.000 0.000 2.162 82 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 82 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 82 G C 0.329 175.229 174.900 0.000 0.000 0.976 82 G CA 0.062 45.162 45.100 0.000 0.000 0.655 82 G HN 0.239 nan 8.290 nan 0.000 0.533 83 K N 1.075 121.475 120.400 0.000 0.000 2.751 83 K HA 0.429 4.750 4.320 0.001 0.000 0.252 83 K C 1.859 178.459 176.600 0.000 0.000 1.277 83 K CA -0.124 56.163 56.287 -0.000 0.000 1.226 83 K CB 0.663 33.163 32.500 -0.000 0.000 1.658 83 K HN 0.167 nan 8.250 nan 0.000 0.303 84 V N 1.339 121.253 119.914 0.000 0.000 2.313 84 V HA -0.366 3.755 4.120 0.001 0.000 0.253 84 V C 2.340 178.434 176.094 0.001 0.000 1.070 84 V CA 1.898 64.198 62.300 0.001 0.000 1.057 84 V CB -0.315 31.509 31.823 0.001 0.000 0.653 84 V HN 0.595 nan 8.190 nan 0.000 0.450 85 K N -0.507 119.893 120.400 0.000 0.000 1.984 85 K HA -0.160 4.160 4.320 0.001 0.000 0.209 85 K C 2.174 178.774 176.600 -0.000 0.000 1.046 85 K CA 1.650 57.937 56.287 0.000 0.000 0.934 85 K CB -0.221 32.279 32.500 0.000 0.000 0.717 85 K HN 0.572 nan 8.250 nan 0.000 0.438 86 E N 0.212 120.412 120.200 -0.001 0.000 2.219 86 E HA -0.215 4.136 4.350 0.001 0.000 0.198 86 E C 1.809 178.408 176.600 -0.001 0.000 0.998 86 E CA 1.065 57.464 56.400 -0.001 0.000 0.818 86 E CB -0.073 29.626 29.700 -0.001 0.000 0.741 86 E HN 0.322 nan 8.360 nan 0.000 0.477 87 A N 1.176 123.996 122.820 -0.001 0.000 1.930 87 A HA -0.177 4.144 4.320 0.001 0.000 0.215 87 A C 2.043 179.627 177.584 -0.000 0.000 1.176 87 A CA 0.899 52.936 52.037 -0.000 0.000 0.632 87 A CB -0.221 18.779 19.000 0.000 0.000 0.819 87 A HN 0.140 nan 8.150 nan 0.000 0.445 88 Q N -0.236 119.565 119.800 0.000 0.000 2.124 88 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 88 Q C 2.365 178.365 176.000 -0.000 0.000 0.977 88 Q CA 1.308 57.112 55.803 0.001 0.000 0.850 88 Q CB -0.454 28.285 28.738 0.001 0.000 0.901 88 Q HN 0.658 nan 8.270 nan 0.000 0.429 89 A N 1.426 124.246 122.820 -0.001 0.000 1.917 89 A HA -0.206 4.115 4.320 0.001 0.000 0.219 89 A C 2.326 179.908 177.584 -0.004 0.000 1.182 89 A CA 1.825 53.860 52.037 -0.002 0.000 0.633 89 A CB -0.841 18.158 19.000 -0.002 0.000 0.819 89 A HN 0.418 nan 8.150 nan 0.000 0.448 90 A N -0.542 122.276 122.820 -0.003 0.000 1.968 90 A HA 0.262 4.583 4.320 0.001 0.000 0.217 90 A C 2.457 180.038 177.584 -0.006 0.000 1.169 90 A CA 1.789 53.823 52.037 -0.005 0.000 0.638 90 A CB -0.846 18.152 19.000 -0.004 0.000 0.812 90 A HN 1.017 nan 8.150 nan 0.000 0.446 91 A N -0.467 122.351 122.820 -0.003 0.000 1.898 91 A HA -0.126 4.194 4.320 0.001 0.000 0.216 91 A C 1.937 179.518 177.584 -0.004 0.000 1.181 91 A CA 1.627 53.663 52.037 -0.002 0.000 0.620 91 A CB -0.453 18.547 19.000 0.002 0.000 0.819 91 A HN 0.388 nan 8.150 nan 0.000 0.442 92 E N 0.053 120.251 120.200 -0.003 0.000 2.114 92 E HA -0.223 4.127 4.350 0.001 0.000 0.199 92 E C 2.160 178.755 176.600 -0.009 0.000 1.008 92 E CA 1.386 57.784 56.400 -0.004 0.000 0.810 92 E CB -0.289 29.410 29.700 -0.003 0.000 0.739 92 E HN 0.617 nan 8.360 nan 0.000 0.456 93 Q N -0.022 119.772 119.800 -0.011 0.000 2.167 93 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 93 Q C 2.555 178.541 176.000 -0.024 0.000 0.970 93 Q CA 0.367 56.160 55.803 -0.016 0.000 0.855 93 Q CB -0.244 28.485 28.738 -0.015 0.000 0.911 93 Q HN 0.385 nan 8.270 nan 0.000 0.438 94 L N 0.636 121.845 121.223 -0.023 0.000 2.034 94 L HA -0.299 4.042 4.340 0.001 0.000 0.217 94 L C 2.360 179.203 176.870 -0.045 0.000 1.077 94 L CA 1.659 56.480 54.840 -0.032 0.000 0.769 94 L CB -0.602 41.445 42.059 -0.020 0.000 0.890 94 L HN 0.204 nan 8.230 nan 0.000 0.435 95 K N -0.722 119.658 120.400 -0.032 0.000 2.173 95 K HA -0.191 4.130 4.320 0.001 0.000 0.207 95 K C 2.060 178.630 176.600 -0.050 0.000 1.046 95 K CA 1.875 58.142 56.287 -0.033 0.000 0.929 95 K CB -0.288 32.204 32.500 -0.013 0.000 0.720 95 K HN 0.288 nan 8.250 nan 0.000 0.453 96 T N 0.196 114.722 114.554 -0.047 0.000 2.684 96 T HA -0.148 4.202 4.350 0.001 0.000 0.267 96 T C 1.782 176.432 174.700 -0.083 0.000 1.036 96 T CA 1.944 64.012 62.100 -0.053 0.000 1.148 96 T CB -0.296 68.547 68.868 -0.042 0.000 0.863 96 T HN 0.314 nan 8.240 nan 0.000 0.436 97 T N 1.157 115.652 114.554 -0.099 0.000 2.867 97 T HA -0.092 4.259 4.350 0.001 0.000 0.268 97 T C 2.303 176.873 174.700 -0.216 0.000 1.057 97 T CA 1.121 63.137 62.100 -0.140 0.000 1.136 97 T CB -0.623 68.165 68.868 -0.132 0.000 0.874 97 T HN 0.496 nan 8.240 nan 0.000 0.466 98 C N 1.886 121.050 119.300 -0.226 0.000 2.413 98 C HA -0.089 4.371 4.460 0.001 0.000 0.277 98 C C 2.624 177.347 174.990 -0.446 0.000 1.228 98 C CA 0.538 59.319 59.018 -0.396 0.000 1.731 98 C CB -1.513 26.066 27.740 -0.268 0.000 2.042 98 C HN 0.645 nan 8.230 nan 0.000 0.468 99 N N 1.352 119.939 118.700 -0.188 0.000 2.084 99 N HA -0.085 4.656 4.740 0.001 0.000 0.190 99 N C 1.944 177.415 175.510 -0.065 0.000 1.030 99 N CA 1.220 54.231 53.050 -0.065 0.000 0.849 99 N CB -0.285 38.192 38.487 -0.016 0.000 1.012 99 N HN 0.521 nan 8.380 nan 0.000 0.423 100 A N 0.489 123.253 122.820 -0.095 0.000 1.948 100 A HA -0.243 4.077 4.320 0.001 0.000 0.220 100 A C 2.514 180.046 177.584 -0.086 0.000 1.177 100 A CA 1.593 53.580 52.037 -0.082 0.000 0.636 100 A CB -1.155 17.795 19.000 -0.085 0.000 0.815 100 A HN 0.611 nan 8.150 nan 0.000 0.449 101 C N -1.429 117.805 119.300 -0.111 0.000 2.492 101 C HA 0.083 4.544 4.460 0.001 0.000 0.279 101 C C 2.432 177.485 174.990 0.106 0.000 1.335 101 C CA 1.001 60.004 59.018 -0.025 0.000 1.734 101 C CB -1.488 26.175 27.740 -0.129 0.000 2.027 101 C HN 0.730 nan 8.230 nan 0.000 0.496 102 H N -0.161 118.920 119.070 0.018 0.000 2.352 102 H HA -0.164 4.393 4.556 0.001 0.000 0.299 102 H C 2.387 177.710 175.328 -0.007 0.000 1.097 102 H CA 1.678 57.749 56.048 0.038 0.000 1.311 102 H CB 0.056 29.835 29.762 0.028 0.000 1.377 102 H HN 0.429 nan 8.280 nan 0.000 0.504 103 Q N 1.190 121.037 119.800 0.078 0.000 2.029 103 Q HA -0.166 4.174 4.340 0.001 0.000 0.209 103 Q C 2.145 178.086 176.000 -0.098 0.000 0.999 103 Q CA 1.543 57.336 55.803 -0.015 0.000 0.857 103 Q CB -0.259 28.451 28.738 -0.046 0.000 0.926 103 Q HN 0.498 nan 8.270 nan 0.000 0.415 104 K N -1.201 119.056 120.400 -0.239 0.000 2.057 104 K HA -0.101 4.220 4.320 0.001 0.000 0.206 104 K C 1.569 177.866 176.600 -0.505 0.000 1.050 104 K CA 1.337 57.274 56.287 -0.583 0.000 0.935 104 K CB 0.053 31.841 32.500 -1.188 0.000 0.715 104 K HN 0.310 nan 8.250 nan 0.000 0.439 105 Y N -1.014 119.350 120.300 0.107 0.000 2.499 105 Y HA 0.202 4.752 4.550 0.001 0.000 0.253 105 Y C 0.994 176.955 175.900 0.102 0.000 1.105 105 Y CA -0.834 57.330 58.100 0.108 0.000 1.240 105 Y CB 0.754 39.323 38.460 0.182 0.000 1.289 105 Y HN -0.124 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.631 120.500 0.218 0.000 2.786 106 R HA 0.000 4.341 4.340 0.001 0.000 0.208 106 R CA 0.000 56.172 56.100 0.120 0.000 0.921 106 R CB 0.000 30.313 30.300 0.022 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535