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 3c90_1_X DATA FIRST_RESID 7 DATA SEQUENCE VKTFEDLFAE LGDRARTRPA DSTTVAALDG GVHALGKKLL EEAGEVWLAA DATA SEQUENCE EHESNDALAE EISQLLYWTQ VLMISRGLSL DDVYRKL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.116 176.094 0.037 0.000 1.182 7 V CA 0.000 62.315 62.300 0.025 0.000 1.235 7 V CB 0.000 31.839 31.823 0.027 0.000 1.184 8 K N 3.076 123.501 120.400 0.042 0.000 2.358 8 K HA 0.381 4.702 4.320 0.001 0.000 0.197 8 K C 0.325 176.965 176.600 0.067 0.000 1.025 8 K CA 1.171 57.486 56.287 0.046 0.000 1.104 8 K CB 0.451 32.973 32.500 0.037 0.000 0.855 8 K HN 0.921 nan 8.250 nan 0.000 0.531 9 T N -4.047 110.560 114.554 0.088 0.000 2.840 9 T HA 0.212 4.563 4.350 0.001 0.000 0.317 9 T C 0.260 175.072 174.700 0.186 0.000 1.401 9 T CA -0.799 61.385 62.100 0.140 0.000 1.028 9 T CB 0.192 69.147 68.868 0.146 0.000 1.317 9 T HN -0.075 nan 8.240 nan 0.000 0.495 10 F N 1.639 121.637 119.950 0.081 0.000 2.120 10 F HA -0.084 4.443 4.527 0.001 0.000 0.300 10 F C 2.119 177.999 175.800 0.134 0.000 1.095 10 F CA 2.011 60.075 58.000 0.107 0.000 1.249 10 F CB -0.225 38.846 39.000 0.120 0.000 0.995 10 F HN 0.738 nan 8.300 nan 0.000 0.480 11 E N 0.226 120.602 120.200 0.293 0.000 2.106 11 E HA -0.184 4.167 4.350 0.001 0.000 0.192 11 E C 1.901 178.579 176.600 0.130 0.000 0.984 11 E CA 1.430 57.953 56.400 0.205 0.000 0.806 11 E CB -0.486 29.342 29.700 0.213 0.000 0.750 11 E HN 0.387 nan 8.360 nan 0.000 0.458 12 D N 0.105 120.562 120.400 0.096 0.000 2.104 12 D HA -0.165 4.475 4.640 0.001 0.000 0.194 12 D C 1.921 178.234 176.300 0.021 0.000 0.994 12 D CA 0.762 54.794 54.000 0.054 0.000 0.830 12 D CB -0.331 40.497 40.800 0.046 0.000 0.959 12 D HN 0.095 nan 8.370 nan 0.000 0.452 13 L N -0.237 120.986 121.223 0.000 0.000 2.046 13 L HA -0.093 4.248 4.340 0.001 0.000 0.208 13 L C 2.161 178.989 176.870 -0.071 0.000 1.077 13 L CA 1.417 56.229 54.840 -0.046 0.000 0.747 13 L CB -0.728 41.286 42.059 -0.076 0.000 0.896 13 L HN -0.026 nan 8.230 nan 0.000 0.432 14 F N 0.005 119.816 119.950 -0.231 0.000 2.126 14 F HA -0.228 4.299 4.527 0.001 0.000 0.299 14 F C 2.306 178.028 175.800 -0.131 0.000 1.096 14 F CA 1.599 59.463 58.000 -0.226 0.000 1.255 14 F CB -0.306 38.543 39.000 -0.251 0.000 0.997 14 F HN 0.195 nan 8.300 nan 0.000 0.479 15 A N -0.214 122.604 122.820 -0.003 0.000 1.902 15 A HA -0.242 4.079 4.320 0.001 0.000 0.217 15 A C 2.002 179.513 177.584 -0.120 0.000 1.181 15 A CA 1.832 53.837 52.037 -0.055 0.000 0.623 15 A CB -0.911 18.097 19.000 0.014 0.000 0.818 15 A HN 0.450 nan 8.150 nan 0.000 0.443 16 E N 0.513 120.655 120.200 -0.097 0.000 2.058 16 E HA -0.167 4.183 4.350 0.001 0.000 0.194 16 E C 1.848 178.362 176.600 -0.144 0.000 0.997 16 E CA 1.616 57.959 56.400 -0.095 0.000 0.801 16 E CB -0.490 29.173 29.700 -0.062 0.000 0.746 16 E HN 0.581 nan 8.360 nan 0.000 0.450 17 L N -0.467 120.627 121.223 -0.215 0.000 2.083 17 L HA -0.061 4.280 4.340 0.001 0.000 0.209 17 L C 2.511 179.191 176.870 -0.316 0.000 1.083 17 L CA 1.235 55.913 54.840 -0.269 0.000 0.752 17 L CB -0.958 40.886 42.059 -0.359 0.000 0.899 17 L HN 0.333 nan 8.230 nan 0.000 0.433 18 G N -0.130 108.417 108.800 -0.421 0.000 2.418 18 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 18 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 18 G C 1.100 175.885 174.900 -0.192 0.000 1.158 18 G CA 0.833 45.724 45.100 -0.349 0.000 0.771 18 G HN 0.303 nan 8.290 nan 0.000 0.545 19 D N 0.549 120.857 120.400 -0.153 0.000 2.117 19 D HA -0.061 4.579 4.640 0.001 0.000 0.197 19 D C 2.703 178.952 176.300 -0.085 0.000 0.987 19 D CA 0.664 54.606 54.000 -0.096 0.000 0.829 19 D CB -0.233 40.523 40.800 -0.074 0.000 0.961 19 D HN 0.279 nan 8.370 nan 0.000 0.460 20 R N 0.652 121.095 120.500 -0.096 0.000 2.081 20 R HA -0.013 4.328 4.340 0.001 0.000 0.235 20 R C 2.309 178.564 176.300 -0.075 0.000 1.131 20 R CA 1.296 57.351 56.100 -0.075 0.000 0.960 20 R CB -0.327 29.930 30.300 -0.073 0.000 0.856 20 R HN 0.109 nan 8.270 nan 0.000 0.436 21 A N 1.228 123.986 122.820 -0.103 0.000 1.933 21 A HA -0.194 4.127 4.320 0.001 0.000 0.218 21 A C 2.146 179.690 177.584 -0.067 0.000 1.175 21 A CA 1.477 53.460 52.037 -0.090 0.000 0.628 21 A CB -0.425 18.501 19.000 -0.124 0.000 0.814 21 A HN 0.272 nan 8.150 nan 0.000 0.444 22 R N -0.444 120.014 120.500 -0.071 0.000 2.075 22 R HA -0.091 4.249 4.340 0.001 0.000 0.226 22 R C 2.147 178.424 176.300 -0.038 0.000 1.114 22 R CA 2.063 58.132 56.100 -0.051 0.000 0.972 22 R CB -0.375 29.893 30.300 -0.053 0.000 0.869 22 R HN 0.575 nan 8.270 nan 0.000 0.437 23 T N -2.018 112.513 114.554 -0.039 0.000 3.037 23 T HA 0.174 4.525 4.350 0.001 0.000 0.251 23 T C 0.232 174.918 174.700 -0.024 0.000 1.079 23 T CA -0.384 61.699 62.100 -0.029 0.000 1.067 23 T CB 0.151 69.003 68.868 -0.028 0.000 0.948 23 T HN 0.196 nan 8.240 nan 0.000 0.496 24 R N 1.327 121.811 120.500 -0.028 0.000 3.146 24 R HA -0.074 4.267 4.340 0.001 0.000 0.250 24 R C -2.554 173.737 176.300 -0.015 0.000 0.912 24 R CA 0.396 56.483 56.100 -0.020 0.000 0.633 24 R CB -2.499 27.792 30.300 -0.015 0.000 1.180 24 R HN 0.498 nan 8.270 nan 0.000 0.464 25 P HA 0.052 nan 4.420 nan 0.000 0.268 25 P C 0.803 178.099 177.300 -0.007 0.000 1.204 25 P CA 0.486 63.578 63.100 -0.013 0.000 0.768 25 P CB 0.809 32.499 31.700 -0.016 0.000 0.842 26 A N 2.973 125.790 122.820 -0.005 0.000 1.972 26 A HA -0.203 4.118 4.320 0.001 0.000 0.219 26 A C 1.845 179.429 177.584 0.001 0.000 1.169 26 A CA 1.879 53.916 52.037 -0.001 0.000 0.635 26 A CB -1.086 17.914 19.000 -0.001 0.000 0.810 26 A HN 0.523 nan 8.150 nan 0.000 0.446 27 D N -0.568 119.830 120.400 -0.002 0.000 2.363 27 D HA 0.016 4.657 4.640 0.001 0.000 0.220 27 D C 0.610 176.910 176.300 -0.001 0.000 0.994 27 D CA 0.596 54.594 54.000 -0.002 0.000 0.890 27 D CB -0.077 40.719 40.800 -0.006 0.000 0.906 27 D HN 0.252 nan 8.370 nan 0.000 0.530 28 S N -0.939 114.762 115.700 0.000 0.000 2.489 28 S HA 0.165 4.636 4.470 0.001 0.000 0.277 28 S C 1.560 176.172 174.600 0.020 0.000 1.230 28 S CA -0.135 58.067 58.200 0.003 0.000 1.053 28 S CB 1.012 64.211 63.200 -0.002 0.000 0.955 28 S HN 0.304 nan 8.310 nan 0.000 0.488 29 T N 2.310 116.880 114.554 0.025 0.000 2.962 29 T HA -0.101 4.250 4.350 0.001 0.000 0.270 29 T C 1.740 176.498 174.700 0.096 0.000 1.088 29 T CA 1.667 63.803 62.100 0.060 0.000 1.127 29 T CB -0.802 68.101 68.868 0.058 0.000 0.883 29 T HN 0.611 nan 8.240 nan 0.000 0.493 30 T N 2.037 116.639 114.554 0.080 0.000 2.684 30 T HA -0.078 4.272 4.350 0.001 0.000 0.267 30 T C 2.091 176.819 174.700 0.046 0.000 1.036 30 T CA 1.353 63.501 62.100 0.080 0.000 1.148 30 T CB -0.671 68.222 68.868 0.042 0.000 0.863 30 T HN 0.280 nan 8.240 nan 0.000 0.436 31 V N 1.626 121.557 119.914 0.028 0.000 2.407 31 V HA -0.184 3.936 4.120 0.001 0.000 0.248 31 V C 2.856 178.974 176.094 0.039 0.000 1.055 31 V CA 1.690 64.001 62.300 0.018 0.000 1.049 31 V CB -1.182 30.645 31.823 0.007 0.000 0.662 31 V HN 0.547 nan 8.190 nan 0.000 0.455 32 A N -0.083 122.772 122.820 0.058 0.000 1.898 32 A HA -0.086 4.235 4.320 0.001 0.000 0.216 32 A C 2.444 180.085 177.584 0.095 0.000 1.181 32 A CA 1.984 54.062 52.037 0.069 0.000 0.620 32 A CB -0.778 18.266 19.000 0.074 0.000 0.819 32 A HN 0.560 nan 8.150 nan 0.000 0.442 33 A N -0.116 122.791 122.820 0.145 0.000 1.883 33 A HA -0.090 4.231 4.320 0.001 0.000 0.217 33 A C 2.170 179.834 177.584 0.133 0.000 1.186 33 A CA 1.572 53.733 52.037 0.206 0.000 0.624 33 A CB -0.696 18.537 19.000 0.388 0.000 0.822 33 A HN 0.476 nan 8.150 nan 0.000 0.444 34 L N -0.552 120.720 121.223 0.082 0.000 2.079 34 L HA -0.218 4.123 4.340 0.001 0.000 0.210 34 L C 2.038 178.932 176.870 0.039 0.000 1.081 34 L CA 1.538 56.403 54.840 0.042 0.000 0.752 34 L CB -0.586 41.475 42.059 0.004 0.000 0.896 34 L HN 0.325 nan 8.230 nan 0.000 0.433 35 D N -0.190 120.234 120.400 0.041 0.000 2.183 35 D HA -0.094 4.546 4.640 0.001 0.000 0.203 35 D C 2.124 178.447 176.300 0.037 0.000 0.969 35 D CA 1.339 55.358 54.000 0.032 0.000 0.842 35 D CB -0.161 40.656 40.800 0.029 0.000 0.957 35 D HN 0.333 nan 8.370 nan 0.000 0.484 36 G N -0.199 108.630 108.800 0.049 0.000 2.509 36 G HA2 0.208 4.168 3.960 0.001 0.000 0.218 36 G HA3 0.208 4.168 3.960 0.001 0.000 0.218 36 G C 0.896 175.826 174.900 0.050 0.000 1.124 36 G CA 0.821 45.951 45.100 0.049 0.000 0.776 36 G HN 0.611 nan 8.290 nan 0.000 0.547 37 G N -1.636 107.194 108.800 0.050 0.000 2.710 37 G HA2 -0.111 3.850 3.960 0.001 0.000 0.668 37 G HA3 -0.111 3.850 3.960 0.001 0.000 0.668 37 G C 0.649 175.584 174.900 0.058 0.000 1.320 37 G CA -0.298 44.833 45.100 0.050 0.000 0.860 37 G HN 0.589 nan 8.290 nan 0.000 0.538 38 V N 0.458 120.409 119.914 0.061 0.000 2.548 38 V HA -0.137 3.984 4.120 0.001 0.000 0.249 38 V C 2.360 178.488 176.094 0.057 0.000 1.055 38 V CA 2.611 64.944 62.300 0.055 0.000 1.065 38 V CB -0.741 31.114 31.823 0.053 0.000 0.681 38 V HN 0.812 nan 8.190 nan 0.000 0.462 39 H N 0.808 119.875 119.070 -0.004 0.000 2.321 39 H HA -0.167 4.390 4.556 0.001 0.000 0.300 39 H C 2.260 177.570 175.328 -0.030 0.000 1.087 39 H CA 1.931 57.971 56.048 -0.013 0.000 1.319 39 H CB 0.146 29.902 29.762 -0.011 0.000 1.379 39 H HN 0.404 nan 8.280 nan 0.000 0.501 40 A N 0.958 123.756 122.820 -0.036 0.000 1.969 40 A HA -0.106 4.214 4.320 0.001 0.000 0.218 40 A C 2.452 179.930 177.584 -0.177 0.000 1.169 40 A CA 0.945 52.918 52.037 -0.107 0.000 0.635 40 A CB -0.472 18.514 19.000 -0.023 0.000 0.810 40 A HN 0.315 nan 8.150 nan 0.000 0.445 41 L N -0.226 120.934 121.223 -0.104 0.000 2.027 41 L HA -0.044 4.296 4.340 0.001 0.000 0.206 41 L C 2.720 179.506 176.870 -0.140 0.000 1.074 41 L CA 1.898 56.680 54.840 -0.097 0.000 0.745 41 L CB -1.684 40.395 42.059 0.034 0.000 0.898 41 L HN 0.393 nan 8.230 nan 0.000 0.433 42 G N -1.007 107.720 108.800 -0.122 0.000 2.418 42 G HA2 -0.318 3.643 3.960 0.001 0.000 0.217 42 G HA3 -0.318 3.643 3.960 0.001 0.000 0.217 42 G C 1.790 176.582 174.900 -0.180 0.000 1.158 42 G CA 0.893 45.922 45.100 -0.119 0.000 0.771 42 G HN 0.361 nan 8.290 nan 0.000 0.545 43 K N 0.197 120.438 120.400 -0.265 0.000 2.026 43 K HA -0.112 4.208 4.320 0.001 0.000 0.208 43 K C 2.498 178.943 176.600 -0.259 0.000 1.048 43 K CA 1.179 57.311 56.287 -0.259 0.000 0.929 43 K CB -0.059 32.263 32.500 -0.297 0.000 0.713 43 K HN 0.008 nan 8.250 nan 0.000 0.439 44 K N 0.830 121.003 120.400 -0.379 0.000 2.057 44 K HA -0.150 4.171 4.320 0.001 0.000 0.207 44 K C 2.125 178.439 176.600 -0.476 0.000 1.049 44 K CA 0.852 56.779 56.287 -0.599 0.000 0.931 44 K CB -0.521 31.245 32.500 -1.224 0.000 0.714 44 K HN 0.170 nan 8.250 nan 0.000 0.440 45 L N 1.284 122.331 121.223 -0.293 0.000 2.017 45 L HA -0.146 4.195 4.340 0.001 0.000 0.208 45 L C 2.228 179.079 176.870 -0.031 0.000 1.073 45 L CA 1.342 56.144 54.840 -0.064 0.000 0.745 45 L CB -0.727 41.349 42.059 0.028 0.000 0.894 45 L HN 0.087 nan 8.230 nan 0.000 0.432 46 L N -0.116 121.071 121.223 -0.060 0.000 2.027 46 L HA -0.203 4.138 4.340 0.001 0.000 0.206 46 L C 2.573 179.439 176.870 -0.007 0.000 1.074 46 L CA 2.205 57.033 54.840 -0.021 0.000 0.745 46 L CB -0.903 41.134 42.059 -0.035 0.000 0.898 46 L HN 0.600 nan 8.230 nan 0.000 0.433 47 E N -0.664 119.503 120.200 -0.054 0.000 2.085 47 E HA -0.332 4.019 4.350 0.001 0.000 0.194 47 E C 1.985 178.591 176.600 0.010 0.000 0.994 47 E CA 1.622 58.001 56.400 -0.035 0.000 0.801 47 E CB -0.192 29.455 29.700 -0.088 0.000 0.743 47 E HN 0.576 nan 8.360 nan 0.000 0.453 48 E N 0.622 120.827 120.200 0.009 0.000 2.106 48 E HA -0.067 4.283 4.350 0.001 0.000 0.192 48 E C 1.803 178.475 176.600 0.121 0.000 0.984 48 E CA 1.409 57.866 56.400 0.095 0.000 0.806 48 E CB -0.391 29.421 29.700 0.186 0.000 0.750 48 E HN 0.391 nan 8.360 nan 0.000 0.458 49 A N 0.255 123.138 122.820 0.105 0.000 1.908 49 A HA -0.095 4.226 4.320 0.001 0.000 0.218 49 A C 2.468 180.153 177.584 0.167 0.000 1.181 49 A CA 1.927 54.034 52.037 0.116 0.000 0.627 49 A CB -1.395 17.654 19.000 0.082 0.000 0.818 49 A HN 0.406 nan 8.150 nan 0.000 0.445 50 G N -0.474 108.420 108.800 0.158 0.000 2.446 50 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 50 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 50 G C 1.430 176.434 174.900 0.174 0.000 1.168 50 G CA 1.024 46.240 45.100 0.193 0.000 0.771 50 G HN 0.669 nan 8.290 nan 0.000 0.551 51 E N -0.080 120.196 120.200 0.127 0.000 2.150 51 E HA -0.059 4.292 4.350 0.001 0.000 0.193 51 E C 2.727 179.412 176.600 0.143 0.000 0.985 51 E CA 0.677 57.145 56.400 0.113 0.000 0.814 51 E CB -0.080 29.677 29.700 0.094 0.000 0.752 51 E HN 0.319 nan 8.360 nan 0.000 0.466 52 V N 0.778 120.790 119.914 0.164 0.000 2.295 52 V HA -0.237 3.884 4.120 0.001 0.000 0.246 52 V C 1.954 178.192 176.094 0.239 0.000 1.049 52 V CA 1.685 64.086 62.300 0.168 0.000 1.024 52 V CB -0.526 31.382 31.823 0.142 0.000 0.648 52 V HN 0.481 nan 8.190 nan 0.000 0.447 53 W N 0.506 121.834 121.300 0.046 0.000 2.358 53 W HA -0.125 4.536 4.660 0.001 0.000 0.303 53 W C 2.200 178.756 176.519 0.061 0.000 1.208 53 W CA 1.374 58.745 57.345 0.043 0.000 1.274 53 W CB -0.805 28.678 29.460 0.039 0.000 1.138 53 W HN 0.181 nan 8.180 nan 0.000 0.515 54 L N 0.501 121.842 121.223 0.198 0.000 2.012 54 L HA -0.246 4.095 4.340 0.001 0.000 0.210 54 L C 2.649 179.609 176.870 0.151 0.000 1.073 54 L CA 1.862 56.759 54.840 0.095 0.000 0.748 54 L CB -1.253 40.836 42.059 0.051 0.000 0.891 54 L HN -0.012 nan 8.230 nan 0.000 0.431 55 A N -0.511 122.395 122.820 0.144 0.000 1.969 55 A HA -0.081 4.240 4.320 0.001 0.000 0.218 55 A C 2.467 180.120 177.584 0.114 0.000 1.169 55 A CA 1.405 53.514 52.037 0.120 0.000 0.635 55 A CB -0.564 18.497 19.000 0.103 0.000 0.810 55 A HN 0.419 nan 8.150 nan 0.000 0.445 56 A N -0.232 122.677 122.820 0.149 0.000 1.933 56 A HA -0.118 4.202 4.320 0.001 0.000 0.218 56 A C 1.906 179.534 177.584 0.073 0.000 1.175 56 A CA 1.556 53.669 52.037 0.127 0.000 0.628 56 A CB -0.269 18.838 19.000 0.178 0.000 0.814 56 A HN 0.508 nan 8.150 nan 0.000 0.444 57 E N -1.426 118.802 120.200 0.048 0.000 2.276 57 E HA 0.002 4.353 4.350 0.001 0.000 0.193 57 E C 0.432 176.737 176.600 -0.491 0.000 0.983 57 E CA 0.653 56.925 56.400 -0.213 0.000 0.861 57 E CB 0.034 29.571 29.700 -0.272 0.000 0.817 57 E HN 0.776 nan 8.360 nan 0.000 0.485 58 H N -0.620 118.468 119.070 0.030 0.000 3.480 58 H HA 0.304 4.860 4.556 0.001 0.000 0.257 58 H C 0.002 175.339 175.328 0.016 0.000 1.196 58 H CA 0.011 56.065 56.048 0.011 0.000 1.100 58 H CB 1.451 31.205 29.762 -0.013 0.000 1.683 58 H HN -0.028 nan 8.280 nan 0.000 0.702 59 E N 1.007 121.270 120.200 0.104 0.000 2.410 59 E HA 0.276 4.627 4.350 0.001 0.000 0.269 59 E C 0.036 176.667 176.600 0.052 0.000 0.937 59 E CA -0.622 55.824 56.400 0.077 0.000 0.793 59 E CB 2.127 31.873 29.700 0.075 0.000 1.314 59 E HN 0.128 nan 8.360 nan 0.000 0.447 60 S N 0.331 116.057 115.700 0.043 0.000 2.584 60 S HA 0.080 4.551 4.470 0.001 0.000 0.270 60 S C 0.895 175.515 174.600 0.034 0.000 1.346 60 S CA -0.285 57.935 58.200 0.033 0.000 1.018 60 S CB 0.552 63.769 63.200 0.029 0.000 0.899 60 S HN 0.394 nan 8.310 nan 0.000 0.542 61 N N 1.379 120.096 118.700 0.028 0.000 2.137 61 N HA -0.157 4.584 4.740 0.001 0.000 0.190 61 N C 1.261 176.789 175.510 0.031 0.000 1.017 61 N CA 1.852 54.919 53.050 0.028 0.000 0.859 61 N CB -0.726 37.774 38.487 0.022 0.000 1.002 61 N HN 0.903 nan 8.380 nan 0.000 0.428 62 D N -0.443 119.974 120.400 0.028 0.000 2.117 62 D HA 0.004 4.644 4.640 0.001 0.000 0.198 62 D C 1.755 178.074 176.300 0.032 0.000 0.982 62 D CA 1.307 55.324 54.000 0.027 0.000 0.828 62 D CB -0.098 40.715 40.800 0.022 0.000 0.967 62 D HN 0.276 nan 8.370 nan 0.000 0.464 63 A N -0.008 122.833 122.820 0.036 0.000 1.898 63 A HA -0.076 4.245 4.320 0.001 0.000 0.216 63 A C 2.098 179.714 177.584 0.053 0.000 1.181 63 A CA 1.162 53.224 52.037 0.043 0.000 0.620 63 A CB -0.876 18.151 19.000 0.044 0.000 0.819 63 A HN 0.382 nan 8.150 nan 0.000 0.442 64 L N -0.026 121.229 121.223 0.054 0.000 2.017 64 L HA -0.091 4.249 4.340 0.001 0.000 0.208 64 L C 2.668 179.575 176.870 0.061 0.000 1.073 64 L CA 2.313 57.191 54.840 0.063 0.000 0.745 64 L CB -0.928 41.165 42.059 0.058 0.000 0.894 64 L HN 0.345 nan 8.230 nan 0.000 0.432 65 A N -0.752 122.098 122.820 0.050 0.000 1.908 65 A HA -0.274 4.046 4.320 0.001 0.000 0.218 65 A C 2.231 179.848 177.584 0.054 0.000 1.181 65 A CA 1.819 53.886 52.037 0.050 0.000 0.627 65 A CB -0.776 18.247 19.000 0.039 0.000 0.818 65 A HN 0.591 nan 8.150 nan 0.000 0.445 66 E N 0.267 120.496 120.200 0.049 0.000 2.038 66 E HA -0.205 4.145 4.350 0.001 0.000 0.195 66 E C 1.884 178.523 176.600 0.065 0.000 1.000 66 E CA 1.839 58.266 56.400 0.046 0.000 0.803 66 E CB -0.240 29.482 29.700 0.037 0.000 0.750 66 E HN 0.526 nan 8.360 nan 0.000 0.448 67 E N 0.272 120.519 120.200 0.078 0.000 2.077 67 E HA -0.132 4.219 4.350 0.001 0.000 0.193 67 E C 2.400 179.072 176.600 0.121 0.000 0.989 67 E CA 1.032 57.494 56.400 0.104 0.000 0.800 67 E CB -0.378 29.386 29.700 0.106 0.000 0.746 67 E HN 0.443 nan 8.360 nan 0.000 0.452 68 I N 1.619 122.252 120.570 0.106 0.000 2.208 68 I HA -0.311 3.860 4.170 0.001 0.000 0.245 68 I C 2.613 178.808 176.117 0.130 0.000 1.097 68 I CA 1.492 62.860 61.300 0.113 0.000 1.363 68 I CB -0.475 37.579 38.000 0.090 0.000 1.051 68 I HN 0.099 nan 8.210 nan 0.000 0.413 69 S N 0.636 116.400 115.700 0.106 0.000 2.374 69 S HA -0.312 4.159 4.470 0.001 0.000 0.227 69 S C 1.916 176.584 174.600 0.112 0.000 1.037 69 S CA 1.525 59.785 58.200 0.100 0.000 1.024 69 S CB -0.598 62.636 63.200 0.056 0.000 0.861 69 S HN 0.530 nan 8.310 nan 0.000 0.456 70 Q N 0.245 120.116 119.800 0.119 0.000 2.079 70 Q HA 0.064 4.405 4.340 0.001 0.000 0.200 70 Q C 2.295 178.485 176.000 0.316 0.000 0.974 70 Q CA 1.304 57.206 55.803 0.165 0.000 0.840 70 Q CB -0.386 28.475 28.738 0.206 0.000 0.898 70 Q HN 0.536 nan 8.270 nan 0.000 0.430 71 L N 0.699 122.096 121.223 0.289 0.000 2.042 71 L HA -0.188 4.153 4.340 0.001 0.000 0.210 71 L C 1.889 178.927 176.870 0.280 0.000 1.076 71 L CA 1.641 56.663 54.840 0.303 0.000 0.749 71 L CB -0.291 41.894 42.059 0.210 0.000 0.893 71 L HN 0.193 nan 8.230 nan 0.000 0.432 72 L N -2.116 119.253 121.223 0.243 0.000 2.093 72 L HA -0.219 4.122 4.340 0.001 0.000 0.208 72 L C 2.466 179.433 176.870 0.162 0.000 1.085 72 L CA 1.408 56.407 54.840 0.266 0.000 0.755 72 L CB -0.847 41.411 42.059 0.331 0.000 0.904 72 L HN 0.359 nan 8.230 nan 0.000 0.435 73 Y N 0.009 120.289 120.300 -0.034 0.000 2.097 73 Y HA -0.314 4.237 4.550 0.001 0.000 0.282 73 Y C 2.247 178.024 175.900 -0.205 0.000 1.152 73 Y CA 1.782 59.751 58.100 -0.218 0.000 1.136 73 Y CB -0.521 37.698 38.460 -0.402 0.000 0.975 73 Y HN 0.035 nan 8.280 nan 0.000 0.498 74 W N 0.225 121.555 121.300 0.050 0.000 2.374 74 W HA -0.164 4.496 4.660 0.001 0.000 0.288 74 W C 2.507 178.989 176.519 -0.062 0.000 1.218 74 W CA 1.543 58.855 57.345 -0.055 0.000 1.245 74 W CB -0.639 28.871 29.460 0.083 0.000 1.126 74 W HN -0.023 nan 8.180 nan 0.000 0.545 75 T N 0.120 114.801 114.554 0.211 0.000 2.684 75 T HA -0.269 4.082 4.350 0.001 0.000 0.267 75 T C 1.595 176.356 174.700 0.103 0.000 1.036 75 T CA 1.654 63.852 62.100 0.163 0.000 1.148 75 T CB -0.398 68.593 68.868 0.204 0.000 0.863 75 T HN 0.267 nan 8.240 nan 0.000 0.436 76 Q N 0.121 119.937 119.800 0.027 0.000 2.119 76 Q HA -0.041 4.299 4.340 0.001 0.000 0.201 76 Q C 2.600 178.580 176.000 -0.035 0.000 0.972 76 Q CA 0.970 56.804 55.803 0.053 0.000 0.847 76 Q CB -0.312 28.406 28.738 -0.033 0.000 0.903 76 Q HN 0.344 nan 8.270 nan 0.000 0.433 77 V N 1.130 120.912 119.914 -0.220 0.000 2.343 77 V HA -0.258 3.863 4.120 0.001 0.000 0.247 77 V C 2.186 178.262 176.094 -0.030 0.000 1.051 77 V CA 1.442 63.613 62.300 -0.215 0.000 1.036 77 V CB -0.520 31.093 31.823 -0.351 0.000 0.654 77 V HN 0.318 nan 8.190 nan 0.000 0.451 78 L N -0.500 120.750 121.223 0.045 0.000 2.042 78 L HA -0.193 4.147 4.340 0.001 0.000 0.210 78 L C 2.303 179.211 176.870 0.064 0.000 1.076 78 L CA 2.058 56.939 54.840 0.068 0.000 0.749 78 L CB -0.541 41.571 42.059 0.087 0.000 0.893 78 L HN 0.239 nan 8.230 nan 0.000 0.432 79 M N -1.184 118.472 119.600 0.093 0.000 2.080 79 M HA -0.269 4.212 4.480 0.001 0.000 0.260 79 M C 2.251 178.623 176.300 0.121 0.000 1.068 79 M CA 2.093 57.470 55.300 0.129 0.000 1.109 79 M CB -0.469 32.262 32.600 0.218 0.000 1.342 79 M HN 0.262 nan 8.290 nan 0.000 0.405 80 I N -0.861 119.753 120.570 0.074 0.000 2.202 80 I HA -0.284 3.886 4.170 0.001 0.000 0.242 80 I C 2.747 178.857 176.117 -0.011 0.000 1.091 80 I CA 1.222 62.508 61.300 -0.022 0.000 1.368 80 I CB -0.460 37.430 38.000 -0.183 0.000 1.058 80 I HN 0.329 nan 8.210 nan 0.000 0.410 81 S N 0.843 116.542 115.700 -0.003 0.000 2.365 81 S HA -0.209 4.261 4.470 0.001 0.000 0.225 81 S C 2.114 176.726 174.600 0.019 0.000 1.039 81 S CA 1.477 59.683 58.200 0.010 0.000 1.033 81 S CB -0.133 63.082 63.200 0.025 0.000 0.887 81 S HN 0.275 nan 8.310 nan 0.000 0.447 82 R N 0.299 120.817 120.500 0.030 0.000 2.310 82 R HA 0.166 4.507 4.340 0.001 0.000 0.202 82 R C 1.485 177.803 176.300 0.030 0.000 0.933 82 R CA 0.699 56.817 56.100 0.030 0.000 1.054 82 R CB -0.752 29.568 30.300 0.034 0.000 0.985 82 R HN 0.621 nan 8.270 nan 0.000 0.489 83 G N 1.519 110.340 108.800 0.035 0.000 2.198 83 G HA2 -0.258 3.703 3.960 0.001 0.000 0.257 83 G HA3 -0.258 3.703 3.960 0.001 0.000 0.257 83 G C -0.024 174.906 174.900 0.051 0.000 1.042 83 G CA -0.043 45.080 45.100 0.038 0.000 0.791 83 G HN 0.219 nan 8.290 nan 0.000 0.502 84 L N 1.304 122.568 121.223 0.069 0.000 2.326 84 L HA 0.565 4.906 4.340 0.001 0.000 0.278 84 L C 1.318 178.237 176.870 0.083 0.000 1.092 84 L CA -0.101 54.768 54.840 0.049 0.000 0.810 84 L CB 1.467 43.541 42.059 0.025 0.000 1.153 84 L HN 0.456 nan 8.230 nan 0.000 0.439 85 S N 2.627 118.329 115.700 0.003 0.000 2.693 85 S HA 0.372 4.842 4.470 0.001 0.000 0.276 85 S C 1.122 175.525 174.600 -0.328 0.000 1.192 85 S CA -0.840 57.328 58.200 -0.053 0.000 0.994 85 S CB 1.166 64.350 63.200 -0.027 0.000 1.012 85 S HN 0.588 nan 8.310 nan 0.000 0.550 86 L N 0.349 121.235 121.223 -0.560 0.000 2.012 86 L HA -0.132 4.209 4.340 0.001 0.000 0.210 86 L C 2.565 179.046 176.870 -0.648 0.000 1.073 86 L CA 2.102 56.439 54.840 -0.838 0.000 0.748 86 L CB -0.804 40.781 42.059 -0.790 0.000 0.891 86 L HN 0.838 nan 8.230 nan 0.000 0.431 87 D N 0.002 120.225 120.400 -0.295 0.000 2.133 87 D HA -0.239 4.402 4.640 0.001 0.000 0.195 87 D C 1.720 177.973 176.300 -0.078 0.000 0.997 87 D CA 1.444 55.381 54.000 -0.105 0.000 0.840 87 D CB 0.045 40.823 40.800 -0.035 0.000 0.947 87 D HN 0.230 nan 8.370 nan 0.000 0.452 88 D N -0.617 119.722 120.400 -0.102 0.000 2.133 88 D HA -0.132 4.509 4.640 0.001 0.000 0.195 88 D C 2.237 178.506 176.300 -0.052 0.000 0.997 88 D CA 0.793 54.758 54.000 -0.059 0.000 0.840 88 D CB -0.321 40.448 40.800 -0.053 0.000 0.947 88 D HN 0.189 nan 8.370 nan 0.000 0.452 89 V N 0.561 120.409 119.914 -0.110 0.000 2.302 89 V HA -0.218 3.902 4.120 0.001 0.000 0.243 89 V C 2.230 178.373 176.094 0.081 0.000 1.036 89 V CA 1.124 63.395 62.300 -0.049 0.000 1.020 89 V CB -0.650 31.109 31.823 -0.107 0.000 0.657 89 V HN 0.113 nan 8.190 nan 0.000 0.453 90 Y N 0.984 121.246 120.300 -0.063 0.000 2.193 90 Y HA -0.182 4.368 4.550 0.001 0.000 0.285 90 Y C 2.633 178.504 175.900 -0.047 0.000 1.166 90 Y CA 1.008 59.069 58.100 -0.064 0.000 1.181 90 Y CB -0.931 37.491 38.460 -0.062 0.000 0.976 90 Y HN 0.223 nan 8.280 nan 0.000 0.520 91 R N 0.319 120.893 120.500 0.123 0.000 2.241 91 R HA -0.119 4.221 4.340 0.001 0.000 0.224 91 R C 1.683 178.004 176.300 0.035 0.000 1.101 91 R CA 0.956 57.091 56.100 0.058 0.000 0.995 91 R CB -0.069 30.252 30.300 0.035 0.000 0.870 91 R HN 0.369 nan 8.270 nan 0.000 0.463 92 K N -0.060 120.363 120.400 0.039 0.000 2.393 92 K HA 0.128 4.449 4.320 0.001 0.000 0.193 92 K C 0.660 177.267 176.600 0.012 0.000 1.026 92 K CA 0.198 56.497 56.287 0.020 0.000 1.064 92 K CB 0.412 32.922 32.500 0.017 0.000 0.833 92 K HN 0.089 nan 8.250 nan 0.000 0.521 93 L N 0.000 121.233 121.223 0.017 0.000 2.949 93 L HA 0.000 4.341 4.340 0.001 0.000 0.249 93 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 93 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502