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 2h89_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSKAASLHWT SERAVSALLL GLLPAAYLYP GPAVDYSLAA ALTLHGHWGL DATA SEQUENCE GQVITDYVHG DTPIKVANTG LYVLSAITFT GLCYFNYYDV GICKAVAMLW DATA SEQUENCE SI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 S N 0.624 116.321 115.700 -0.006 0.000 2.383 3 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 3 S C 1.000 175.594 174.600 -0.011 0.000 1.026 3 S CA 1.338 59.532 58.200 -0.010 0.000 0.981 3 S CB -0.485 62.710 63.200 -0.010 0.000 0.818 3 S HN 0.658 nan 8.310 nan 0.000 0.472 4 K N 1.735 122.132 120.400 -0.006 0.000 2.665 4 K HA 0.399 4.719 4.320 -0.000 0.000 0.214 4 K C 1.701 178.303 176.600 0.003 0.000 1.032 4 K CA 0.284 56.569 56.287 -0.003 0.000 1.198 4 K CB -0.266 32.235 32.500 0.002 0.000 0.941 4 K HN 0.455 nan 8.250 nan 0.000 0.491 5 A N 1.781 124.598 122.820 -0.004 0.000 1.859 5 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 5 A C 2.425 180.013 177.584 0.006 0.000 1.198 5 A CA 2.179 54.212 52.037 -0.006 0.000 0.629 5 A CB -0.729 18.254 19.000 -0.028 0.000 0.830 5 A HN 0.426 nan 8.150 nan 0.000 0.446 6 A N 0.108 122.925 122.820 -0.004 0.000 1.903 6 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 6 A C 2.527 180.150 177.584 0.065 0.000 1.191 6 A CA 3.072 55.120 52.037 0.017 0.000 0.638 6 A CB -1.172 17.821 19.000 -0.012 0.000 0.823 6 A HN 1.229 nan 8.150 nan 0.000 0.451 7 S N -0.650 115.072 115.700 0.037 0.000 2.453 7 S HA 0.061 4.531 4.470 -0.000 0.000 0.231 7 S C 1.785 176.465 174.600 0.134 0.000 1.005 7 S CA 1.125 59.362 58.200 0.061 0.000 0.949 7 S CB -0.505 62.692 63.200 -0.005 0.000 0.774 7 S HN 0.447 nan 8.310 nan 0.000 0.510 8 L N 0.361 121.637 121.223 0.090 0.000 2.095 8 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 8 L C 2.861 179.766 176.870 0.059 0.000 1.080 8 L CA 1.542 56.427 54.840 0.076 0.000 0.759 8 L CB -0.683 41.406 42.059 0.049 0.000 0.914 8 L HN 0.357 nan 8.230 nan 0.000 0.439 9 H N -0.776 118.244 119.070 -0.083 0.000 2.319 9 H HA -0.285 4.271 4.556 -0.000 0.000 0.299 9 H C 1.914 177.113 175.328 -0.214 0.000 1.092 9 H CA 2.147 58.044 56.048 -0.252 0.000 1.302 9 H CB -0.353 29.249 29.762 -0.266 0.000 1.373 9 H HN 0.360 nan 8.280 nan 0.000 0.497 10 W N 1.129 122.304 121.300 -0.208 0.000 2.317 10 W HA -0.245 4.415 4.660 -0.000 0.000 0.318 10 W C 2.478 178.891 176.519 -0.177 0.000 1.227 10 W CA 2.918 60.137 57.345 -0.210 0.000 1.269 10 W CB -0.734 28.665 29.460 -0.102 0.000 1.155 10 W HN 0.144 nan 8.180 nan 0.000 0.484 11 T N 0.003 114.616 114.554 0.098 0.000 2.684 11 T HA -0.234 4.115 4.350 -0.000 0.000 0.267 11 T C 1.892 176.484 174.700 -0.179 0.000 1.036 11 T CA 2.072 64.140 62.100 -0.053 0.000 1.148 11 T CB -0.829 68.110 68.868 0.118 0.000 0.863 11 T HN 0.128 nan 8.240 nan 0.000 0.436 12 S N 1.231 116.840 115.700 -0.152 0.000 2.370 12 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 12 S C 2.072 176.619 174.600 -0.089 0.000 1.033 12 S CA 1.124 59.265 58.200 -0.098 0.000 1.011 12 S CB -0.336 62.797 63.200 -0.112 0.000 0.852 12 S HN 0.597 nan 8.310 nan 0.000 0.457 13 E N 0.911 120.900 120.200 -0.352 0.000 2.033 13 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 13 E C 2.401 178.937 176.600 -0.107 0.000 1.011 13 E CA 1.235 57.521 56.400 -0.189 0.000 0.815 13 E CB -0.191 29.238 29.700 -0.451 0.000 0.755 13 E HN 0.303 nan 8.360 nan 0.000 0.451 14 R N 0.432 120.732 120.500 -0.332 0.000 2.096 14 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 14 R C 2.278 178.496 176.300 -0.137 0.000 1.127 14 R CA 1.317 57.246 56.100 -0.285 0.000 0.968 14 R CB -0.417 29.579 30.300 -0.506 0.000 0.861 14 R HN 0.182 nan 8.270 nan 0.000 0.440 15 A N 0.177 122.933 122.820 -0.107 0.000 1.883 15 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 15 A C 2.295 179.880 177.584 0.001 0.000 1.186 15 A CA 1.778 53.792 52.037 -0.039 0.000 0.624 15 A CB -0.768 18.226 19.000 -0.010 0.000 0.822 15 A HN 0.142 nan 8.150 nan 0.000 0.444 16 V N 0.078 120.031 119.914 0.065 0.000 2.392 16 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 16 V C 2.792 178.892 176.094 0.010 0.000 1.059 16 V CA 2.291 64.638 62.300 0.078 0.000 1.051 16 V CB -0.882 31.057 31.823 0.193 0.000 0.658 16 V HN 0.578 nan 8.190 nan 0.000 0.455 17 S N 0.418 116.131 115.700 0.021 0.000 2.353 17 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 17 S C 2.270 176.808 174.600 -0.103 0.000 1.035 17 S CA 1.587 59.742 58.200 -0.075 0.000 1.025 17 S CB -0.636 62.559 63.200 -0.008 0.000 0.902 17 S HN 0.670 nan 8.310 nan 0.000 0.440 18 A N 1.151 123.931 122.820 -0.066 0.000 1.940 18 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 18 A C 2.144 179.695 177.584 -0.055 0.000 1.176 18 A CA 1.467 53.469 52.037 -0.058 0.000 0.631 18 A CB -0.776 18.197 19.000 -0.046 0.000 0.814 18 A HN 0.388 nan 8.150 nan 0.000 0.446 19 L N -1.011 120.184 121.223 -0.048 0.000 1.989 19 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 19 L C 2.303 179.137 176.870 -0.059 0.000 1.071 19 L CA 1.960 56.775 54.840 -0.041 0.000 0.749 19 L CB -0.497 41.547 42.059 -0.026 0.000 0.890 19 L HN 0.381 nan 8.230 nan 0.000 0.431 20 L N -1.128 120.038 121.223 -0.095 0.000 2.191 20 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 20 L C 2.162 178.970 176.870 -0.104 0.000 1.103 20 L CA 1.591 56.359 54.840 -0.119 0.000 0.769 20 L CB -0.730 41.196 42.059 -0.222 0.000 0.908 20 L HN 0.394 nan 8.230 nan 0.000 0.438 21 L N -0.673 120.490 121.223 -0.099 0.000 2.156 21 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 21 L C 2.141 178.983 176.870 -0.047 0.000 1.095 21 L CA 1.847 56.642 54.840 -0.074 0.000 0.770 21 L CB -1.225 40.793 42.059 -0.068 0.000 0.914 21 L HN 0.220 nan 8.230 nan 0.000 0.439 22 G N -1.042 107.734 108.800 -0.041 0.000 2.920 22 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.208 22 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.208 22 G C 1.396 176.284 174.900 -0.020 0.000 1.159 22 G CA 0.370 45.454 45.100 -0.026 0.000 0.784 22 G HN 0.421 nan 8.290 nan 0.000 0.535 23 L N -0.447 120.761 121.223 -0.025 0.000 2.354 23 L HA 0.241 4.581 4.340 -0.000 0.000 0.212 23 L C 2.619 179.492 176.870 0.005 0.000 1.091 23 L CA 0.021 54.854 54.840 -0.012 0.000 0.828 23 L CB -0.117 41.932 42.059 -0.017 0.000 0.973 23 L HN 0.163 nan 8.230 nan 0.000 0.461 24 L N 0.741 121.958 121.223 -0.010 0.000 1.989 24 L HA -0.171 4.168 4.340 -0.000 0.000 0.211 24 L C -0.047 176.846 176.870 0.039 0.000 1.071 24 L CA 1.669 56.504 54.840 -0.007 0.000 0.749 24 L CB -1.880 40.156 42.059 -0.038 0.000 0.890 24 L HN 0.246 nan 8.230 nan 0.000 0.431 25 P HA -0.182 nan 4.420 nan 0.000 0.218 25 P C 1.302 178.704 177.300 0.170 0.000 1.149 25 P CA 1.986 65.150 63.100 0.107 0.000 0.817 25 P CB 0.102 31.847 31.700 0.075 0.000 0.785 26 A N 0.787 123.679 122.820 0.121 0.000 1.897 26 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 26 A C 2.510 180.204 177.584 0.183 0.000 1.181 26 A CA 1.761 53.885 52.037 0.145 0.000 0.620 26 A CB -1.464 17.548 19.000 0.019 0.000 0.821 26 A HN 0.232 nan 8.150 nan 0.000 0.443 27 A N -2.095 120.800 122.820 0.124 0.000 2.067 27 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 27 A C 1.951 179.619 177.584 0.140 0.000 1.158 27 A CA 1.517 53.620 52.037 0.109 0.000 0.661 27 A CB -0.551 18.487 19.000 0.063 0.000 0.801 27 A HN 0.754 nan 8.150 nan 0.000 0.452 28 Y N -0.601 119.712 120.300 0.022 0.000 2.497 28 Y HA 0.335 4.885 4.550 -0.000 0.000 0.265 28 Y C 1.305 177.198 175.900 -0.011 0.000 1.111 28 Y CA 0.543 58.637 58.100 -0.011 0.000 1.288 28 Y CB 0.224 38.662 38.460 -0.036 0.000 1.082 28 Y HN 0.159 nan 8.280 nan 0.000 0.536 29 L N -1.261 119.931 121.223 -0.052 0.000 2.701 29 L HA 0.192 4.532 4.340 -0.000 0.000 0.238 29 L C -0.680 175.943 176.870 -0.411 0.000 1.106 29 L CA 0.162 54.844 54.840 -0.263 0.000 0.898 29 L CB 0.448 42.466 42.059 -0.068 0.000 1.188 29 L HN 0.009 nan 8.230 nan 0.000 0.508 30 Y N 0.171 120.429 120.300 -0.070 0.000 2.885 30 Y HA 0.244 4.794 4.550 -0.000 0.000 0.258 30 Y C -2.354 173.530 175.900 -0.027 0.000 0.926 30 Y CA -2.513 55.560 58.100 -0.045 0.000 1.121 30 Y CB -0.181 38.265 38.460 -0.023 0.000 1.213 30 Y HN -0.078 nan 8.280 nan 0.000 0.648 31 P HA 0.354 nan 4.420 nan 0.000 0.263 31 P C 0.416 177.748 177.300 0.052 0.000 1.195 31 P CA 1.059 64.192 63.100 0.055 0.000 0.762 31 P CB 1.663 33.373 31.700 0.017 0.000 0.799 32 G N 3.848 112.684 108.800 0.060 0.000 2.356 32 G HA2 0.296 4.256 3.960 -0.000 0.000 0.294 32 G HA3 0.296 4.256 3.960 -0.000 0.000 0.294 32 G C -2.651 172.298 174.900 0.081 0.000 1.423 32 G CA -0.792 44.342 45.100 0.057 0.000 0.806 32 G HN 0.144 nan 8.290 nan 0.000 0.527 33 P HA -0.266 nan 4.420 nan 0.000 0.218 33 P C 2.110 179.572 177.300 0.269 0.000 1.165 33 P CA 3.023 66.254 63.100 0.217 0.000 0.922 33 P CB -0.184 31.616 31.700 0.166 0.000 0.794 34 A N -0.286 122.625 122.820 0.153 0.000 1.881 34 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 34 A C 2.643 180.303 177.584 0.126 0.000 1.215 34 A CA 2.956 55.064 52.037 0.119 0.000 0.648 34 A CB -1.747 17.285 19.000 0.054 0.000 0.832 34 A HN 0.144 nan 8.150 nan 0.000 0.455 35 V N 0.231 120.201 119.914 0.093 0.000 2.307 35 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 35 V C 2.268 178.406 176.094 0.073 0.000 1.045 35 V CA 2.168 64.510 62.300 0.071 0.000 1.024 35 V CB -0.849 31.010 31.823 0.061 0.000 0.651 35 V HN 0.529 nan 8.190 nan 0.000 0.449 36 D N -0.595 119.843 120.400 0.064 0.000 2.126 36 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 36 D C 2.051 178.307 176.300 -0.073 0.000 1.001 36 D CA 2.069 56.054 54.000 -0.024 0.000 0.841 36 D CB -0.277 40.466 40.800 -0.095 0.000 0.949 36 D HN 0.567 nan 8.370 nan 0.000 0.446 37 Y N 0.974 121.302 120.300 0.047 0.000 2.242 37 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 37 Y C 2.857 178.805 175.900 0.080 0.000 1.137 37 Y CA 0.875 59.009 58.100 0.056 0.000 1.181 37 Y CB -0.294 38.198 38.460 0.054 0.000 0.989 37 Y HN -0.127 nan 8.280 nan 0.000 0.527 38 S N 0.111 115.927 115.700 0.194 0.000 2.400 38 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 38 S C 2.017 176.670 174.600 0.088 0.000 1.025 38 S CA 1.159 59.433 58.200 0.124 0.000 0.993 38 S CB -0.467 62.778 63.200 0.075 0.000 0.808 38 S HN 0.354 nan 8.310 nan 0.000 0.478 39 L N 0.668 121.929 121.223 0.063 0.000 2.072 39 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 39 L C 2.746 179.650 176.870 0.056 0.000 1.079 39 L CA 1.029 55.890 54.840 0.034 0.000 0.752 39 L CB -0.628 41.436 42.059 0.009 0.000 0.906 39 L HN 0.309 nan 8.230 nan 0.000 0.436 40 A N 0.122 122.984 122.820 0.071 0.000 1.908 40 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 40 A C 2.490 180.256 177.584 0.304 0.000 1.181 40 A CA 1.963 54.069 52.037 0.116 0.000 0.627 40 A CB -0.723 18.272 19.000 -0.008 0.000 0.818 40 A HN 0.420 nan 8.150 nan 0.000 0.445 41 A N -0.298 122.729 122.820 0.346 0.000 1.855 41 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 41 A C 2.529 180.120 177.584 0.011 0.000 1.191 41 A CA 2.081 54.251 52.037 0.222 0.000 0.613 41 A CB -1.109 17.989 19.000 0.165 0.000 0.829 41 A HN 1.107 nan 8.150 nan 0.000 0.442 42 A N -0.605 122.224 122.820 0.016 0.000 1.969 42 A HA 0.030 4.349 4.320 -0.000 0.000 0.218 42 A C 2.150 179.720 177.584 -0.024 0.000 1.169 42 A CA 1.385 53.402 52.037 -0.034 0.000 0.635 42 A CB -0.521 18.462 19.000 -0.029 0.000 0.810 42 A HN 0.464 nan 8.150 nan 0.000 0.445 43 L N -1.003 120.226 121.223 0.011 0.000 2.109 43 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 43 L C 2.731 179.618 176.870 0.029 0.000 1.086 43 L CA 1.601 56.457 54.840 0.027 0.000 0.760 43 L CB -0.570 41.506 42.059 0.028 0.000 0.910 43 L HN 0.336 nan 8.230 nan 0.000 0.437 44 T N -0.073 114.491 114.554 0.017 0.000 2.770 44 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 44 T C 1.804 176.421 174.700 -0.139 0.000 1.039 44 T CA 0.978 63.061 62.100 -0.029 0.000 1.142 44 T CB -0.169 68.698 68.868 -0.001 0.000 0.868 44 T HN 0.044 nan 8.240 nan 0.000 0.435 45 L N 0.777 121.846 121.223 -0.257 0.000 1.994 45 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 45 L C 2.347 178.956 176.870 -0.436 0.000 1.071 45 L CA 1.992 56.523 54.840 -0.514 0.000 0.745 45 L CB -0.887 40.786 42.059 -0.644 0.000 0.892 45 L HN 0.347 nan 8.230 nan 0.000 0.431 46 H N -1.104 117.802 119.070 -0.272 0.000 2.352 46 H HA -0.108 4.447 4.556 -0.000 0.000 0.299 46 H C 2.016 177.329 175.328 -0.026 0.000 1.097 46 H CA 1.952 57.946 56.048 -0.090 0.000 1.311 46 H CB -0.498 29.237 29.762 -0.046 0.000 1.377 46 H HN 0.398 nan 8.280 nan 0.000 0.504 47 G N -1.490 107.318 108.800 0.014 0.000 2.408 47 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.217 47 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.217 47 G C 1.603 176.490 174.900 -0.021 0.000 1.150 47 G CA 1.032 46.124 45.100 -0.012 0.000 0.776 47 G HN 0.538 nan 8.290 nan 0.000 0.542 48 H N -0.682 118.311 119.070 -0.128 0.000 2.299 48 H HA -0.059 4.497 4.556 -0.000 0.000 0.302 48 H C 2.200 177.571 175.328 0.072 0.000 1.078 48 H CA 1.732 57.723 56.048 -0.096 0.000 1.323 48 H CB -0.193 29.424 29.762 -0.242 0.000 1.381 48 H HN 0.361 nan 8.280 nan 0.000 0.498 49 W N 0.564 121.798 121.300 -0.110 0.000 2.402 49 W HA 0.101 4.761 4.660 -0.000 0.000 0.286 49 W C 2.633 179.051 176.519 -0.169 0.000 1.221 49 W CA 1.150 58.425 57.345 -0.117 0.000 1.257 49 W CB -1.201 28.223 29.460 -0.061 0.000 1.120 49 W HN 0.397 nan 8.180 nan 0.000 0.551 50 G N 0.452 109.245 108.800 -0.012 0.000 2.404 50 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 50 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 50 G C 1.600 176.464 174.900 -0.060 0.000 1.174 50 G CA 0.732 45.766 45.100 -0.110 0.000 0.780 50 G HN 0.146 nan 8.290 nan 0.000 0.537 51 L N 0.951 122.141 121.223 -0.054 0.000 2.275 51 L HA 0.043 4.382 4.340 -0.000 0.000 0.215 51 L C 3.072 179.916 176.870 -0.043 0.000 1.119 51 L CA 0.701 55.523 54.840 -0.031 0.000 0.790 51 L CB -0.533 41.519 42.059 -0.012 0.000 0.919 51 L HN 0.349 nan 8.230 nan 0.000 0.443 52 G N -0.867 107.891 108.800 -0.071 0.000 2.402 52 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 52 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 52 G C 1.484 176.353 174.900 -0.052 0.000 1.162 52 G CA 0.089 45.152 45.100 -0.062 0.000 0.777 52 G HN 0.246 nan 8.290 nan 0.000 0.539 53 Q N 0.257 120.032 119.800 -0.042 0.000 2.181 53 Q HA -0.070 4.270 4.340 -0.000 0.000 0.205 53 Q C 2.914 178.831 176.000 -0.139 0.000 0.980 53 Q CA 1.034 56.796 55.803 -0.067 0.000 0.862 53 Q CB -0.540 28.170 28.738 -0.047 0.000 0.905 53 Q HN 0.452 nan 8.270 nan 0.000 0.429 54 V N 0.687 120.531 119.914 -0.117 0.000 2.379 54 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 54 V C 2.302 178.298 176.094 -0.164 0.000 1.044 54 V CA 1.124 63.328 62.300 -0.161 0.000 1.036 54 V CB -0.453 31.377 31.823 0.012 0.000 0.664 54 V HN 0.244 nan 8.190 nan 0.000 0.453 55 I N 0.281 120.808 120.570 -0.072 0.000 2.286 55 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 55 I C 2.537 178.580 176.117 -0.124 0.000 1.115 55 I CA 1.740 63.013 61.300 -0.046 0.000 1.392 55 I CB -0.469 37.516 38.000 -0.026 0.000 1.065 55 I HN 0.328 nan 8.210 nan 0.000 0.418 56 T N 0.030 114.492 114.554 -0.154 0.000 2.788 56 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 56 T C 1.416 175.960 174.700 -0.260 0.000 1.044 56 T CA 1.474 63.463 62.100 -0.185 0.000 1.139 56 T CB -0.229 68.561 68.868 -0.131 0.000 0.867 56 T HN 0.299 nan 8.240 nan 0.000 0.454 57 D N 0.149 120.345 120.400 -0.340 0.000 2.103 57 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 57 D C 1.550 177.713 176.300 -0.229 0.000 0.978 57 D CA 1.070 54.834 54.000 -0.395 0.000 0.829 57 D CB -0.207 40.150 40.800 -0.738 0.000 0.981 57 D HN 0.455 nan 8.370 nan 0.000 0.464 58 Y N 0.085 120.398 120.300 0.022 0.000 2.510 58 Y HA 0.226 4.775 4.550 -0.000 0.000 0.273 58 Y C 0.781 176.731 175.900 0.083 0.000 1.119 58 Y CA -0.377 57.781 58.100 0.097 0.000 1.286 58 Y CB -0.139 38.359 38.460 0.064 0.000 1.061 58 Y HN -0.273 nan 8.280 nan 0.000 0.542 59 V N 1.306 121.220 119.914 -0.002 0.000 2.439 59 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 59 V C -0.826 175.083 176.094 -0.308 0.000 1.039 59 V CA -0.719 61.566 62.300 -0.024 0.000 0.913 59 V CB 0.914 32.725 31.823 -0.020 0.000 0.983 59 V HN 0.201 nan 8.190 nan 0.000 0.460 60 H N 1.233 120.328 119.070 0.042 0.000 2.895 60 H HA 0.774 5.330 4.556 -0.000 0.000 0.373 60 H C 0.218 175.559 175.328 0.021 0.000 1.174 60 H CA 0.086 56.150 56.048 0.027 0.000 1.144 60 H CB 2.065 31.845 29.762 0.030 0.000 1.793 60 H HN 1.106 nan 8.280 nan 0.000 0.551 61 G N 1.978 110.850 108.800 0.120 0.000 3.355 61 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.686 61 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.686 61 G C 0.138 175.058 174.900 0.034 0.000 1.097 61 G CA -0.235 44.906 45.100 0.069 0.000 0.881 61 G HN 0.629 nan 8.290 nan 0.000 0.550 62 D N 1.184 121.597 120.400 0.022 0.000 2.154 62 D HA -0.180 4.459 4.640 -0.000 0.000 0.190 62 D C 2.467 178.770 176.300 0.006 0.000 1.003 62 D CA 2.234 56.239 54.000 0.008 0.000 0.849 62 D CB -0.231 40.572 40.800 0.006 0.000 0.942 62 D HN 0.548 nan 8.370 nan 0.000 0.446 63 T N 1.082 115.643 114.554 0.011 0.000 2.588 63 T HA -0.106 4.244 4.350 -0.000 0.000 0.261 63 T C -0.839 173.869 174.700 0.013 0.000 1.069 63 T CA 1.939 64.046 62.100 0.011 0.000 1.172 63 T CB -1.002 67.874 68.868 0.014 0.000 0.863 63 T HN 0.085 nan 8.240 nan 0.000 0.408 64 P HA -0.110 nan 4.420 nan 0.000 0.217 64 P C 1.495 178.803 177.300 0.014 0.000 1.162 64 P CA 1.222 64.336 63.100 0.024 0.000 0.901 64 P CB -0.221 31.502 31.700 0.038 0.000 0.793 65 I N -0.761 119.810 120.570 0.001 0.000 2.069 65 I HA -0.330 3.840 4.170 -0.000 0.000 0.237 65 I C 2.423 178.536 176.117 -0.007 0.000 1.053 65 I CA 1.825 63.114 61.300 -0.018 0.000 1.311 65 I CB -0.700 37.279 38.000 -0.035 0.000 1.030 65 I HN -0.039 nan 8.210 nan 0.000 0.398 66 K N 0.432 120.828 120.400 -0.006 0.000 2.074 66 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 66 K C 2.092 178.696 176.600 0.006 0.000 1.048 66 K CA 1.567 57.851 56.287 -0.005 0.000 0.926 66 K CB -0.201 32.295 32.500 -0.007 0.000 0.713 66 K HN 0.170 nan 8.250 nan 0.000 0.444 67 V N 0.945 120.867 119.914 0.013 0.000 2.261 67 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 67 V C 2.341 178.455 176.094 0.033 0.000 1.047 67 V CA 2.028 64.341 62.300 0.022 0.000 1.015 67 V CB -0.639 31.198 31.823 0.022 0.000 0.642 67 V HN 0.395 nan 8.190 nan 0.000 0.446 68 A N 0.266 123.105 122.820 0.031 0.000 1.883 68 A HA -0.318 4.001 4.320 -0.000 0.000 0.217 68 A C 2.009 179.627 177.584 0.055 0.000 1.186 68 A CA 2.572 54.632 52.037 0.039 0.000 0.624 68 A CB -0.961 18.056 19.000 0.029 0.000 0.822 68 A HN 0.714 nan 8.150 nan 0.000 0.444 69 N N -1.018 117.712 118.700 0.049 0.000 2.120 69 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 69 N C 1.705 177.295 175.510 0.134 0.000 1.024 69 N CA 1.751 54.850 53.050 0.082 0.000 0.852 69 N CB -0.243 38.272 38.487 0.046 0.000 1.003 69 N HN 0.486 nan 8.380 nan 0.000 0.424 70 T N -0.297 114.307 114.554 0.084 0.000 2.701 70 T HA -0.084 4.265 4.350 -0.000 0.000 0.263 70 T C 2.066 176.849 174.700 0.138 0.000 1.040 70 T CA 1.325 63.481 62.100 0.093 0.000 1.147 70 T CB -0.876 68.015 68.868 0.039 0.000 0.865 70 T HN 0.403 nan 8.240 nan 0.000 0.426 71 G N 1.379 110.238 108.800 0.098 0.000 2.475 71 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.220 71 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.220 71 G C 1.513 176.484 174.900 0.117 0.000 1.125 71 G CA 0.849 46.004 45.100 0.092 0.000 0.755 71 G HN 0.414 nan 8.290 nan 0.000 0.565 72 L N -1.202 120.110 121.223 0.148 0.000 2.179 72 L HA 0.221 4.560 4.340 -0.000 0.000 0.208 72 L C 2.396 179.418 176.870 0.254 0.000 1.096 72 L CA 1.095 56.039 54.840 0.174 0.000 0.779 72 L CB -0.563 41.589 42.059 0.153 0.000 0.922 72 L HN 0.256 nan 8.230 nan 0.000 0.443 73 Y N -0.998 119.397 120.300 0.159 0.000 2.224 73 Y HA -0.214 4.336 4.550 -0.000 0.000 0.289 73 Y C 2.370 178.289 175.900 0.032 0.000 1.146 73 Y CA 1.924 60.094 58.100 0.116 0.000 1.182 73 Y CB -0.180 38.328 38.460 0.081 0.000 0.983 73 Y HN 0.031 nan 8.280 nan 0.000 0.524 74 V N -0.625 119.387 119.914 0.163 0.000 2.323 74 V HA -0.265 3.855 4.120 -0.000 0.000 0.244 74 V C 2.287 178.397 176.094 0.026 0.000 1.041 74 V CA 1.532 63.879 62.300 0.079 0.000 1.025 74 V CB -0.906 30.968 31.823 0.084 0.000 0.656 74 V HN 0.379 nan 8.190 nan 0.000 0.451 75 L N 0.265 121.516 121.223 0.045 0.000 2.021 75 L HA -0.218 4.121 4.340 -0.000 0.000 0.215 75 L C 2.512 179.386 176.870 0.007 0.000 1.074 75 L CA 2.436 57.296 54.840 0.033 0.000 0.760 75 L CB -0.746 41.345 42.059 0.053 0.000 0.889 75 L HN 0.318 nan 8.230 nan 0.000 0.433 76 S N -0.325 115.361 115.700 -0.023 0.000 2.344 76 S HA -0.181 4.288 4.470 -0.000 0.000 0.217 76 S C 2.086 176.621 174.600 -0.109 0.000 1.033 76 S CA 1.268 59.410 58.200 -0.096 0.000 1.017 76 S CB -0.888 62.142 63.200 -0.284 0.000 0.941 76 S HN 0.686 nan 8.310 nan 0.000 0.430 77 A N 1.171 123.882 122.820 -0.181 0.000 1.948 77 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 77 A C 2.087 179.684 177.584 0.022 0.000 1.177 77 A CA 1.435 53.419 52.037 -0.089 0.000 0.636 77 A CB -0.798 18.137 19.000 -0.108 0.000 0.815 77 A HN 0.510 nan 8.150 nan 0.000 0.449 78 I N -0.962 119.610 120.570 0.004 0.000 2.439 78 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 78 I C 2.416 178.545 176.117 0.019 0.000 1.139 78 I CA 1.494 62.801 61.300 0.011 0.000 1.438 78 I CB -0.286 37.714 38.000 0.000 0.000 1.085 78 I HN 0.273 nan 8.210 nan 0.000 0.427 79 T N 0.721 115.293 114.554 0.029 0.000 2.812 79 T HA -0.175 4.174 4.350 -0.000 0.000 0.264 79 T C 1.650 176.395 174.700 0.075 0.000 1.042 79 T CA 1.196 63.317 62.100 0.036 0.000 1.140 79 T CB -0.332 68.556 68.868 0.033 0.000 0.870 79 T HN 0.267 nan 8.240 nan 0.000 0.445 80 F N 2.050 121.969 119.950 -0.051 0.000 2.171 80 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 80 F C 2.339 178.145 175.800 0.009 0.000 1.090 80 F CA 1.133 59.112 58.000 -0.034 0.000 1.293 80 F CB -0.800 38.159 39.000 -0.069 0.000 1.013 80 F HN 0.047 nan 8.300 nan 0.000 0.486 81 T N -0.118 114.431 114.554 -0.009 0.000 2.701 81 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 81 T C 2.187 176.857 174.700 -0.049 0.000 1.040 81 T CA 1.554 63.614 62.100 -0.067 0.000 1.147 81 T CB -1.183 67.688 68.868 0.006 0.000 0.865 81 T HN 0.437 nan 8.240 nan 0.000 0.426 82 G N 1.428 110.220 108.800 -0.013 0.000 2.446 82 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 82 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 82 G C 1.528 176.482 174.900 0.091 0.000 1.168 82 G CA 0.618 45.742 45.100 0.040 0.000 0.771 82 G HN 0.436 nan 8.290 nan 0.000 0.551 83 L N -0.007 121.211 121.223 -0.008 0.000 2.012 83 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 83 L C 3.090 179.933 176.870 -0.045 0.000 1.073 83 L CA 1.045 55.873 54.840 -0.020 0.000 0.748 83 L CB -0.658 41.352 42.059 -0.080 0.000 0.891 83 L HN 0.265 nan 8.230 nan 0.000 0.431 84 C N -1.326 117.868 119.300 -0.177 0.000 2.425 84 C HA -0.220 4.240 4.460 -0.000 0.000 0.277 84 C C 2.744 177.789 174.990 0.092 0.000 1.280 84 C CA 0.434 59.374 59.018 -0.131 0.000 1.744 84 C CB -0.843 26.752 27.740 -0.241 0.000 1.989 84 C HN 0.530 nan 8.230 nan 0.000 0.491 85 Y N 0.603 120.921 120.300 0.029 0.000 2.097 85 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 85 Y C 2.232 178.261 175.900 0.216 0.000 1.152 85 Y CA 1.929 60.093 58.100 0.108 0.000 1.136 85 Y CB -0.855 37.583 38.460 -0.036 0.000 0.975 85 Y HN 0.331 nan 8.280 nan 0.000 0.498 86 F N 1.322 121.281 119.950 0.015 0.000 2.161 86 F HA -0.244 4.282 4.527 -0.000 0.000 0.300 86 F C 1.954 177.685 175.800 -0.114 0.000 1.089 86 F CA 1.993 59.957 58.000 -0.061 0.000 1.282 86 F CB -0.529 38.468 39.000 -0.005 0.000 1.010 86 F HN 0.093 nan 8.300 nan 0.000 0.485 87 N N -1.224 117.428 118.700 -0.081 0.000 2.331 87 N HA -0.183 4.557 4.740 -0.000 0.000 0.180 87 N C 1.494 176.942 175.510 -0.103 0.000 1.019 87 N CA 1.149 54.042 53.050 -0.262 0.000 0.881 87 N CB -0.483 37.539 38.487 -0.774 0.000 0.972 87 N HN 0.451 nan 8.380 nan 0.000 0.435 88 Y N -0.863 119.376 120.300 -0.101 0.000 2.396 88 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 88 Y C 1.204 176.926 175.900 -0.296 0.000 1.128 88 Y CA 0.794 58.846 58.100 -0.080 0.000 1.194 88 Y CB 0.030 38.520 38.460 0.049 0.000 1.124 88 Y HN -0.042 nan 8.280 nan 0.000 0.543 89 Y N -0.675 119.410 120.300 -0.358 0.000 2.478 89 Y HA 0.103 4.652 4.550 -0.000 0.000 0.261 89 Y C 0.976 176.612 175.900 -0.439 0.000 1.127 89 Y CA 0.123 57.957 58.100 -0.444 0.000 1.288 89 Y CB 0.427 38.445 38.460 -0.736 0.000 1.084 89 Y HN 0.007 nan 8.280 nan 0.000 0.530 90 D N -1.334 118.809 120.400 -0.428 0.000 2.784 90 D HA 0.136 4.776 4.640 -0.000 0.000 0.256 90 D C 1.389 177.348 176.300 -0.569 0.000 1.129 90 D CA 0.270 53.944 54.000 -0.543 0.000 1.102 90 D CB 1.654 41.896 40.800 -0.930 0.000 1.330 90 D HN -0.093 nan 8.370 nan 0.000 0.626 91 V N -1.527 118.041 119.914 -0.575 0.000 2.427 91 V HA 0.310 4.430 4.120 -0.000 0.000 0.248 91 V C 1.077 176.975 176.094 -0.326 0.000 1.051 91 V CA 1.547 63.638 62.300 -0.348 0.000 1.048 91 V CB -1.239 30.482 31.823 -0.171 0.000 0.666 91 V HN 0.862 nan 8.190 nan 0.000 0.456 92 G N -0.963 107.537 108.800 -0.500 0.000 2.539 92 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.686 92 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.686 92 G C -0.194 174.869 174.900 0.272 0.000 1.258 92 G CA -0.326 44.698 45.100 -0.126 0.000 0.846 92 G HN 0.333 nan 8.290 nan 0.000 0.647 93 I N 0.206 120.942 120.570 0.277 0.000 2.068 93 I HA -0.329 3.841 4.170 -0.000 0.000 0.238 93 I C 3.177 179.365 176.117 0.119 0.000 1.046 93 I CA 2.443 63.855 61.300 0.186 0.000 1.306 93 I CB -0.776 37.255 38.000 0.051 0.000 1.023 93 I HN 0.692 nan 8.210 nan 0.000 0.399 94 C N 0.442 119.783 119.300 0.068 0.000 2.398 94 C HA -0.226 4.234 4.460 -0.000 0.000 0.276 94 C C 2.873 177.902 174.990 0.065 0.000 1.222 94 C CA 1.254 60.304 59.018 0.053 0.000 1.746 94 C CB -0.968 26.797 27.740 0.042 0.000 2.039 94 C HN 0.435 nan 8.230 nan 0.000 0.470 95 K N 1.404 121.844 120.400 0.067 0.000 2.097 95 K HA -0.020 4.299 4.320 -0.000 0.000 0.206 95 K C 2.025 178.689 176.600 0.106 0.000 1.049 95 K CA 1.687 58.012 56.287 0.063 0.000 0.933 95 K CB -0.565 31.949 32.500 0.023 0.000 0.717 95 K HN 0.413 nan 8.250 nan 0.000 0.442 96 A N -0.129 122.795 122.820 0.173 0.000 1.972 96 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 96 A C 2.242 179.915 177.584 0.148 0.000 1.169 96 A CA 1.728 53.890 52.037 0.208 0.000 0.635 96 A CB -0.610 18.578 19.000 0.314 0.000 0.810 96 A HN 0.111 nan 8.150 nan 0.000 0.446 97 V N -0.206 119.775 119.914 0.112 0.000 2.307 97 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 97 V C 3.054 179.242 176.094 0.157 0.000 1.045 97 V CA 1.819 64.177 62.300 0.097 0.000 1.024 97 V CB -1.304 30.510 31.823 -0.015 0.000 0.651 97 V HN 0.592 nan 8.190 nan 0.000 0.449 98 A N -0.620 122.273 122.820 0.122 0.000 1.940 98 A HA -0.257 4.062 4.320 -0.000 0.000 0.219 98 A C 2.249 179.936 177.584 0.172 0.000 1.176 98 A CA 2.344 54.469 52.037 0.146 0.000 0.631 98 A CB -0.485 18.573 19.000 0.096 0.000 0.814 98 A HN 0.516 nan 8.150 nan 0.000 0.446 99 M N -1.740 117.947 119.600 0.145 0.000 2.193 99 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 99 M C 2.193 178.579 176.300 0.143 0.000 1.071 99 M CA 1.141 56.516 55.300 0.124 0.000 1.140 99 M CB -0.325 32.338 32.600 0.105 0.000 1.369 99 M HN 0.450 nan 8.290 nan 0.000 0.423 100 L N -0.176 121.158 121.223 0.185 0.000 2.017 100 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 100 L C 1.993 178.984 176.870 0.202 0.000 1.073 100 L CA 1.898 56.851 54.840 0.188 0.000 0.745 100 L CB -0.689 41.519 42.059 0.248 0.000 0.894 100 L HN 0.420 nan 8.230 nan 0.000 0.432 101 W N -0.369 120.945 121.300 0.022 0.000 2.721 101 W HA -0.118 4.542 4.660 -0.000 0.000 0.245 101 W C 2.325 178.856 176.519 0.020 0.000 1.276 101 W CA 0.971 58.328 57.345 0.019 0.000 1.342 101 W CB 0.006 29.481 29.460 0.025 0.000 1.135 101 W HN 0.524 nan 8.180 nan 0.000 0.654 102 S N -0.740 115.047 115.700 0.144 0.000 2.501 102 S HA 0.020 4.490 4.470 -0.000 0.000 0.220 102 S C 0.957 175.561 174.600 0.005 0.000 0.997 102 S CA -0.106 58.139 58.200 0.074 0.000 0.919 102 S CB -0.293 62.956 63.200 0.080 0.000 0.778 102 S HN -0.002 nan 8.310 nan 0.000 0.523 103 I N 0.000 120.558 120.570 -0.019 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 103 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 103 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494