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 3mop_1_F DATA FIRST_RESID 19 DATA SEQUENCE MLPLAALNMR VRRRLSLFLN VRTQVAADWT ALAEEMDFEY LEIRQLETQA DATA SEQUENCE DPTGRLLDAW QGRPGASVGR LLELLTKLGR DDVLLELGPS IEEDCQKYIA DATA SEQUENCE AALEH 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.297 176.300 -0.005 0.000 1.140 19 M CA 0.000 55.301 55.300 0.003 0.000 0.988 19 M CB 0.000 32.605 32.600 0.009 0.000 1.302 20 L N 0.143 121.363 121.223 -0.005 0.000 2.431 20 L HA 0.825 5.165 4.340 -0.000 0.000 0.260 20 L C -2.715 174.107 176.870 -0.080 0.000 1.098 20 L CA -1.719 53.112 54.840 -0.015 0.000 0.800 20 L CB -1.418 40.648 42.059 0.010 0.000 1.210 20 L HN 0.205 nan 8.230 nan 0.000 0.465 21 P HA 0.339 nan 4.420 nan 0.000 0.280 21 P C 0.793 177.985 177.300 -0.180 0.000 1.272 21 P CA -0.634 62.376 63.100 -0.150 0.000 0.819 21 P CB 0.861 32.487 31.700 -0.123 0.000 1.122 22 L N 0.261 121.399 121.223 -0.141 0.000 2.187 22 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 22 L C 2.332 179.113 176.870 -0.148 0.000 1.100 22 L CA 1.819 56.603 54.840 -0.094 0.000 0.765 22 L CB -1.142 40.914 42.059 -0.006 0.000 0.904 22 L HN 0.435 nan 8.230 nan 0.000 0.437 23 A N 0.324 123.038 122.820 -0.176 0.000 2.148 23 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 23 A C 2.512 179.880 177.584 -0.360 0.000 1.161 23 A CA 1.779 53.705 52.037 -0.185 0.000 0.662 23 A CB -0.462 18.466 19.000 -0.120 0.000 0.799 23 A HN 0.469 nan 8.150 nan 0.000 0.466 24 A N 0.144 122.626 122.820 -0.565 0.000 1.832 24 A HA 0.194 4.514 4.320 -0.000 0.000 0.214 24 A C 1.134 178.553 177.584 -0.275 0.000 1.200 24 A CA 1.071 52.674 52.037 -0.723 0.000 0.610 24 A CB -0.878 17.782 19.000 -0.566 0.000 0.842 24 A HN 0.789 nan 8.150 nan 0.000 0.444 25 L N 0.897 122.021 121.223 -0.165 0.000 2.319 25 L HA 0.429 4.769 4.340 -0.000 0.000 0.280 25 L C -0.375 176.466 176.870 -0.049 0.000 1.099 25 L CA -0.659 54.137 54.840 -0.074 0.000 0.828 25 L CB 0.139 42.170 42.059 -0.046 0.000 1.150 25 L HN 0.524 nan 8.230 nan 0.000 0.442 26 N N 2.719 121.406 118.700 -0.022 0.000 2.405 26 N HA 0.403 5.143 4.740 -0.000 0.000 0.285 26 N C 0.372 175.884 175.510 0.004 0.000 1.262 26 N CA -0.854 52.192 53.050 -0.007 0.000 0.773 26 N CB 1.358 39.845 38.487 0.001 0.000 1.490 26 N HN 0.580 nan 8.380 nan 0.000 0.486 27 M N 0.686 120.290 119.600 0.007 0.000 2.926 27 M HA -0.407 4.073 4.480 -0.000 0.000 0.284 27 M C 1.930 178.238 176.300 0.013 0.000 0.479 27 M CA 2.703 58.009 55.300 0.010 0.000 0.797 27 M CB -1.413 31.194 32.600 0.012 0.000 1.765 27 M HN 0.919 nan 8.290 nan 0.000 0.495 28 R N -0.499 120.011 120.500 0.015 0.000 2.227 28 R HA -0.283 4.057 4.340 -0.000 0.000 0.246 28 R C 1.899 178.211 176.300 0.021 0.000 1.119 28 R CA 3.767 59.878 56.100 0.019 0.000 0.930 28 R CB -0.831 29.480 30.300 0.018 0.000 0.912 28 R HN 0.669 nan 8.270 nan 0.000 0.435 29 V N -2.011 117.910 119.914 0.011 0.000 2.446 29 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 29 V C 2.328 178.426 176.094 0.007 0.000 1.039 29 V CA 1.243 63.545 62.300 0.004 0.000 1.045 29 V CB -0.694 31.119 31.823 -0.015 0.000 0.681 29 V HN 0.291 nan 8.190 nan 0.000 0.459 30 R N 0.147 120.651 120.500 0.007 0.000 2.174 30 R HA -0.266 4.074 4.340 -0.000 0.000 0.253 30 R C 2.500 178.815 176.300 0.024 0.000 1.165 30 R CA 2.394 58.502 56.100 0.013 0.000 0.984 30 R CB -0.482 29.824 30.300 0.010 0.000 0.873 30 R HN 0.532 nan 8.270 nan 0.000 0.456 31 R N 0.639 121.158 120.500 0.031 0.000 2.055 31 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 31 R C 2.259 178.610 176.300 0.084 0.000 1.143 31 R CA 1.281 57.408 56.100 0.044 0.000 0.945 31 R CB -0.260 30.062 30.300 0.037 0.000 0.841 31 R HN 0.035 nan 8.270 nan 0.000 0.429 32 R N 0.269 120.831 120.500 0.104 0.000 2.148 32 R HA -0.195 4.145 4.340 -0.000 0.000 0.230 32 R C 2.108 178.582 176.300 0.290 0.000 1.120 32 R CA 1.843 58.066 56.100 0.205 0.000 0.902 32 R CB -1.303 29.090 30.300 0.154 0.000 0.839 32 R HN 0.217 nan 8.270 nan 0.000 0.431 33 L N 1.177 122.435 121.223 0.057 0.000 2.143 33 L HA -0.341 3.999 4.340 -0.000 0.000 0.231 33 L C 2.368 179.320 176.870 0.137 0.000 1.106 33 L CA 1.933 56.764 54.840 -0.014 0.000 0.827 33 L CB -1.129 40.909 42.059 -0.033 0.000 0.915 33 L HN 0.188 nan 8.230 nan 0.000 0.448 34 S N -0.588 115.183 115.700 0.118 0.000 2.363 34 S HA -0.164 4.306 4.470 -0.000 0.000 0.218 34 S C 1.495 176.190 174.600 0.158 0.000 1.035 34 S CA 1.544 59.804 58.200 0.100 0.000 1.043 34 S CB -0.551 62.675 63.200 0.043 0.000 0.986 34 S HN 0.542 nan 8.310 nan 0.000 0.423 35 L N -0.404 120.915 121.223 0.160 0.000 2.885 35 L HA 0.231 4.571 4.340 -0.000 0.000 0.258 35 L C 0.894 177.815 176.870 0.087 0.000 1.146 35 L CA 1.075 55.978 54.840 0.105 0.000 0.922 35 L CB -1.366 40.718 42.059 0.041 0.000 1.138 35 L HN 0.088 nan 8.230 nan 0.000 0.431 36 F N -0.513 119.461 119.950 0.040 0.000 2.479 36 F HA 0.281 4.808 4.527 -0.000 0.000 0.280 36 F C 1.835 177.677 175.800 0.070 0.000 0.982 36 F CA 0.500 58.526 58.000 0.044 0.000 1.276 36 F CB 0.017 39.040 39.000 0.038 0.000 1.137 36 F HN -0.068 nan 8.300 nan 0.000 0.660 37 L N -0.553 120.859 121.223 0.315 0.000 2.607 37 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 37 L C 1.052 178.146 176.870 0.373 0.000 1.123 37 L CA 0.388 55.397 54.840 0.282 0.000 0.890 37 L CB -0.675 41.538 42.059 0.257 0.000 1.103 37 L HN 0.205 nan 8.230 nan 0.000 0.468 38 N N 0.164 119.023 118.700 0.266 0.000 2.409 38 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 38 N C 0.602 176.283 175.510 0.286 0.000 1.032 38 N CA 0.181 53.379 53.050 0.247 0.000 0.898 38 N CB 0.448 38.981 38.487 0.077 0.000 0.971 38 N HN 0.166 nan 8.380 nan 0.000 0.441 39 V N 0.495 120.524 119.914 0.192 0.000 2.389 39 V HA 0.351 4.471 4.120 -0.000 0.000 0.264 39 V C 0.092 176.245 176.094 0.099 0.000 1.049 39 V CA -0.932 61.438 62.300 0.116 0.000 0.932 39 V CB 0.864 32.719 31.823 0.053 0.000 1.011 39 V HN 0.084 nan 8.190 nan 0.000 0.475 40 R N 4.596 125.146 120.500 0.084 0.000 2.401 40 R HA 0.507 4.847 4.340 -0.000 0.000 0.299 40 R C 0.261 176.561 176.300 -0.000 0.000 1.064 40 R CA 0.588 56.702 56.100 0.024 0.000 1.000 40 R CB 0.403 30.717 30.300 0.022 0.000 0.973 40 R HN 1.026 nan 8.270 nan 0.000 0.438 41 T N 2.042 116.582 114.554 -0.023 0.000 2.927 41 T HA 0.259 4.609 4.350 -0.000 0.000 0.286 41 T C 0.371 175.050 174.700 -0.034 0.000 1.040 41 T CA -0.917 61.171 62.100 -0.020 0.000 1.010 41 T CB 1.694 70.557 68.868 -0.009 0.000 1.177 41 T HN 0.501 nan 8.240 nan 0.000 0.546 42 Q N -0.266 119.518 119.800 -0.026 0.000 2.396 42 Q HA 0.229 4.569 4.340 -0.000 0.000 0.220 42 Q C 1.968 177.950 176.000 -0.030 0.000 0.900 42 Q CA 0.416 56.202 55.803 -0.029 0.000 0.925 42 Q CB 0.374 29.099 28.738 -0.021 0.000 1.065 42 Q HN 0.609 nan 8.270 nan 0.000 0.535 43 V N -3.587 116.312 119.914 -0.025 0.000 3.371 43 V HA 0.565 4.685 4.120 -0.000 0.000 0.246 43 V C 0.776 176.856 176.094 -0.024 0.000 1.303 43 V CA 0.310 62.596 62.300 -0.023 0.000 1.156 43 V CB 0.008 31.821 31.823 -0.016 0.000 0.929 43 V HN 0.067 nan 8.190 nan 0.000 0.459 44 A N 1.204 124.013 122.820 -0.018 0.000 2.251 44 A HA 0.827 5.147 4.320 -0.000 0.000 0.278 44 A C 0.584 178.153 177.584 -0.025 0.000 1.206 44 A CA 0.081 52.111 52.037 -0.012 0.000 0.822 44 A CB 0.024 19.027 19.000 0.005 0.000 1.187 44 A HN 1.560 nan 8.150 nan 0.000 0.504 45 A N 1.017 123.829 122.820 -0.014 0.000 2.260 45 A HA 0.544 4.864 4.320 -0.000 0.000 0.312 45 A C -0.289 177.286 177.584 -0.016 0.000 1.321 45 A CA -0.433 51.586 52.037 -0.030 0.000 0.928 45 A CB -0.420 18.569 19.000 -0.018 0.000 1.158 45 A HN 0.832 nan 8.150 nan 0.000 0.542 46 D N 1.525 121.881 120.400 -0.073 0.000 2.466 46 D HA 0.106 4.746 4.640 -0.000 0.000 0.262 46 D C 1.517 177.754 176.300 -0.106 0.000 1.177 46 D CA -0.765 53.198 54.000 -0.061 0.000 1.035 46 D CB 0.119 40.836 40.800 -0.137 0.000 1.105 46 D HN 0.663 nan 8.370 nan 0.000 0.551 47 W N -0.192 121.113 121.300 0.008 0.000 2.321 47 W HA -0.285 4.375 4.660 -0.000 0.000 0.306 47 W C 1.367 177.878 176.519 -0.013 0.000 1.217 47 W CA 2.300 59.642 57.345 -0.006 0.000 1.257 47 W CB -2.208 27.248 29.460 -0.008 0.000 1.145 47 W HN 0.455 nan 8.180 nan 0.000 0.509 48 T N 0.072 113.992 114.554 -1.055 0.000 2.737 48 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 48 T C 2.161 176.668 174.700 -0.321 0.000 1.040 48 T CA 2.496 64.071 62.100 -0.876 0.000 1.142 48 T CB -0.970 67.284 68.868 -1.023 0.000 0.861 48 T HN 0.249 nan 8.240 nan 0.000 0.456 49 A N 1.750 124.420 122.820 -0.250 0.000 1.858 49 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 49 A C 2.324 179.863 177.584 -0.075 0.000 1.190 49 A CA 1.613 53.571 52.037 -0.132 0.000 0.617 49 A CB -1.017 17.919 19.000 -0.107 0.000 0.827 49 A HN 0.462 nan 8.150 nan 0.000 0.443 50 L N -0.053 121.141 121.223 -0.047 0.000 1.956 50 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 50 L C 2.750 179.612 176.870 -0.013 0.000 1.073 50 L CA 2.566 57.385 54.840 -0.036 0.000 0.762 50 L CB -1.225 40.838 42.059 0.008 0.000 0.889 50 L HN 0.421 nan 8.230 nan 0.000 0.433 51 A N -0.707 122.176 122.820 0.105 0.000 1.923 51 A HA -0.422 3.898 4.320 -0.000 0.000 0.222 51 A C 2.238 179.967 177.584 0.241 0.000 1.258 51 A CA 2.552 54.749 52.037 0.267 0.000 0.670 51 A CB -1.222 17.946 19.000 0.280 0.000 0.834 51 A HN 0.668 nan 8.150 nan 0.000 0.470 52 E N -0.466 119.790 120.200 0.093 0.000 2.065 52 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 52 E C 2.035 178.635 176.600 -0.000 0.000 1.016 52 E CA 1.949 58.379 56.400 0.050 0.000 0.818 52 E CB -0.203 29.488 29.700 -0.016 0.000 0.749 52 E HN 0.618 nan 8.360 nan 0.000 0.453 53 E N -0.296 119.873 120.200 -0.052 0.000 2.110 53 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 53 E C 1.526 178.031 176.600 -0.158 0.000 0.988 53 E CA 1.020 57.365 56.400 -0.091 0.000 0.804 53 E CB -0.210 29.431 29.700 -0.098 0.000 0.745 53 E HN 0.451 nan 8.360 nan 0.000 0.458 54 M N 1.190 120.616 119.600 -0.291 0.000 2.814 54 M HA -0.030 4.450 4.480 -0.000 0.000 0.203 54 M C -0.883 175.158 176.300 -0.432 0.000 1.193 54 M CA 0.205 55.182 55.300 -0.540 0.000 1.040 54 M CB -0.650 31.225 32.600 -1.210 0.000 1.796 54 M HN -0.111 nan 8.290 nan 0.000 0.454 55 D N 0.588 120.869 120.400 -0.199 0.000 2.886 55 D HA -0.211 4.429 4.640 -0.000 0.000 0.221 55 D C -1.057 175.128 176.300 -0.191 0.000 1.227 55 D CA 0.936 54.858 54.000 -0.131 0.000 0.746 55 D CB -1.066 39.688 40.800 -0.078 0.000 0.935 55 D HN 0.351 nan 8.370 nan 0.000 0.399 56 F N 0.361 120.341 119.950 0.050 0.000 2.469 56 F HA 0.283 4.810 4.527 -0.000 0.000 0.332 56 F C 1.240 177.088 175.800 0.080 0.000 1.103 56 F CA -1.159 56.888 58.000 0.078 0.000 0.979 56 F CB 1.358 40.409 39.000 0.084 0.000 1.137 56 F HN -0.083 nan 8.300 nan 0.000 0.463 57 E N 2.297 122.685 120.200 0.313 0.000 2.569 57 E HA -0.119 4.231 4.350 -0.000 0.000 0.258 57 E C 0.571 177.327 176.600 0.260 0.000 1.390 57 E CA 0.235 56.769 56.400 0.224 0.000 1.049 57 E CB 0.436 30.244 29.700 0.181 0.000 1.009 57 E HN 0.807 nan 8.360 nan 0.000 0.580 58 Y N 0.700 121.045 120.300 0.074 0.000 2.090 58 Y HA -0.244 4.306 4.550 0.000 0.000 0.274 58 Y C 2.472 178.403 175.900 0.052 0.000 1.110 58 Y CA 1.013 59.143 58.100 0.051 0.000 1.092 58 Y CB -0.229 38.251 38.460 0.033 0.000 0.992 58 Y HN 0.436 nan 8.280 nan 0.000 0.479 59 L N 0.910 122.129 121.223 -0.006 0.000 2.064 59 L HA -0.345 3.995 4.340 -0.000 0.000 0.216 59 L C 2.390 179.242 176.870 -0.030 0.000 1.077 59 L CA 2.108 56.871 54.840 -0.129 0.000 0.766 59 L CB -0.521 41.495 42.059 -0.071 0.000 0.890 59 L HN 0.418 nan 8.230 nan 0.000 0.435 60 E N -0.400 119.829 120.200 0.048 0.000 2.097 60 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 60 E C 2.200 178.794 176.600 -0.010 0.000 1.000 60 E CA 1.487 57.908 56.400 0.035 0.000 0.804 60 E CB -0.088 29.689 29.700 0.128 0.000 0.740 60 E HN 0.492 nan 8.360 nan 0.000 0.454 61 I N 0.534 121.142 120.570 0.064 0.000 2.252 61 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 61 I C 2.606 178.815 176.117 0.154 0.000 1.102 61 I CA 1.069 62.440 61.300 0.119 0.000 1.385 61 I CB -0.562 37.542 38.000 0.174 0.000 1.064 61 I HN 0.051 nan 8.210 nan 0.000 0.414 62 R N 1.378 121.922 120.500 0.073 0.000 2.081 62 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 62 R C 2.015 178.327 176.300 0.020 0.000 1.131 62 R CA 1.283 57.407 56.100 0.040 0.000 0.960 62 R CB -0.369 29.870 30.300 -0.101 0.000 0.856 62 R HN 0.218 nan 8.270 nan 0.000 0.436 63 Q N 0.242 120.028 119.800 -0.023 0.000 2.292 63 Q HA 0.014 4.354 4.340 -0.000 0.000 0.235 63 Q C 0.472 176.443 176.000 -0.049 0.000 0.910 63 Q CA 0.348 56.130 55.803 -0.035 0.000 0.952 63 Q CB 0.148 28.861 28.738 -0.042 0.000 1.089 63 Q HN 0.474 nan 8.270 nan 0.000 0.431 64 L N -1.552 119.647 121.223 -0.040 0.000 3.195 64 L HA 0.197 4.537 4.340 -0.000 0.000 0.290 64 L C 1.113 177.887 176.870 -0.160 0.000 1.092 64 L CA 0.171 54.938 54.840 -0.122 0.000 1.094 64 L CB 0.555 42.533 42.059 -0.136 0.000 1.743 64 L HN 0.070 nan 8.230 nan 0.000 0.579 65 E N 0.275 120.504 120.200 0.049 0.000 2.322 65 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 65 E C 0.315 176.932 176.600 0.029 0.000 1.198 65 E CA 0.641 57.136 56.400 0.157 0.000 1.132 65 E CB 0.074 29.971 29.700 0.328 0.000 1.213 65 E HN 0.482 nan 8.360 nan 0.000 0.450 66 T N -1.108 113.410 114.554 -0.061 0.000 3.330 66 T HA -0.021 4.329 4.350 -0.000 0.000 0.240 66 T C 0.382 175.038 174.700 -0.073 0.000 0.988 66 T CA -0.511 61.561 62.100 -0.047 0.000 1.253 66 T CB -0.009 68.833 68.868 -0.044 0.000 1.163 66 T HN 0.134 nan 8.240 nan 0.000 0.382 67 Q N 2.515 122.254 119.800 -0.102 0.000 2.361 67 Q HA 0.531 4.871 4.340 -0.000 0.000 0.276 67 Q C -0.020 175.905 176.000 -0.126 0.000 1.022 67 Q CA -0.216 55.527 55.803 -0.101 0.000 0.898 67 Q CB 0.020 28.698 28.738 -0.100 0.000 1.246 67 Q HN 0.484 nan 8.270 nan 0.000 0.410 68 A N 2.327 125.091 122.820 -0.092 0.000 2.466 68 A HA 0.123 4.443 4.320 -0.000 0.000 0.238 68 A C 0.561 178.069 177.584 -0.126 0.000 1.074 68 A CA 0.543 52.522 52.037 -0.096 0.000 0.774 68 A CB -0.036 18.929 19.000 -0.058 0.000 1.015 68 A HN 0.921 nan 8.150 nan 0.000 0.498 69 D N 0.210 120.522 120.400 -0.147 0.000 2.775 69 D HA -0.114 4.526 4.640 -0.000 0.000 0.235 69 D C -1.233 174.908 176.300 -0.266 0.000 1.120 69 D CA 0.909 54.810 54.000 -0.164 0.000 0.708 69 D CB -0.733 40.009 40.800 -0.097 0.000 1.084 69 D HN 0.391 nan 8.370 nan 0.000 0.434 70 P HA -0.199 nan 4.420 nan 0.000 0.218 70 P C 1.461 178.414 177.300 -0.577 0.000 1.146 70 P CA 1.507 64.198 63.100 -0.681 0.000 0.813 70 P CB -0.151 30.749 31.700 -1.333 0.000 0.778 71 T N -0.536 113.745 114.554 -0.455 0.000 2.665 71 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 71 T C 2.227 176.874 174.700 -0.088 0.000 1.035 71 T CA 1.822 63.824 62.100 -0.164 0.000 1.151 71 T CB -1.428 67.424 68.868 -0.028 0.000 0.862 71 T HN 0.198 nan 8.240 nan 0.000 0.438 72 G N 2.029 110.773 108.800 -0.093 0.000 2.453 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 72 G C 1.629 176.498 174.900 -0.050 0.000 1.201 72 G CA 0.182 45.254 45.100 -0.047 0.000 0.784 72 G HN 0.291 nan 8.290 nan 0.000 0.545 73 R N -0.094 120.339 120.500 -0.111 0.000 2.355 73 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 73 R C 2.107 178.342 176.300 -0.109 0.000 1.107 73 R CA 0.454 56.485 56.100 -0.115 0.000 1.021 73 R CB -0.676 29.519 30.300 -0.175 0.000 0.852 73 R HN 0.461 nan 8.270 nan 0.000 0.475 74 L N -0.218 120.952 121.223 -0.088 0.000 2.262 74 L HA 0.086 4.426 4.340 -0.000 0.000 0.197 74 L C 2.010 178.992 176.870 0.186 0.000 1.073 74 L CA 1.086 55.915 54.840 -0.019 0.000 0.800 74 L CB -0.434 41.630 42.059 0.008 0.000 0.987 74 L HN -0.037 nan 8.230 nan 0.000 0.470 75 L N -0.110 121.215 121.223 0.169 0.000 2.013 75 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 75 L C 2.038 179.054 176.870 0.244 0.000 1.073 75 L CA 1.765 56.764 54.840 0.264 0.000 0.753 75 L CB -0.936 41.221 42.059 0.163 0.000 0.890 75 L HN 0.342 nan 8.230 nan 0.000 0.432 76 D N -0.320 120.160 120.400 0.133 0.000 2.348 76 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 76 D C 1.970 178.347 176.300 0.128 0.000 0.970 76 D CA 1.080 55.140 54.000 0.100 0.000 0.889 76 D CB 0.395 41.222 40.800 0.045 0.000 0.912 76 D HN 0.341 nan 8.370 nan 0.000 0.524 77 A N -0.506 122.429 122.820 0.192 0.000 2.081 77 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 77 A C 1.394 179.253 177.584 0.459 0.000 1.158 77 A CA 0.011 52.202 52.037 0.257 0.000 0.724 77 A CB -0.427 18.671 19.000 0.164 0.000 0.826 77 A HN 0.312 nan 8.150 nan 0.000 0.463 78 W N 0.312 121.795 121.300 0.305 0.000 2.817 78 W HA 0.422 5.082 4.660 -0.000 0.000 0.433 78 W C 0.975 177.546 176.519 0.087 0.000 0.838 78 W CA -0.157 57.320 57.345 0.220 0.000 2.356 78 W CB 0.155 29.769 29.460 0.256 0.000 1.216 78 W HN 0.350 nan 8.180 nan 0.000 0.793 79 Q N -0.796 119.001 119.800 -0.005 0.000 2.580 79 Q HA 0.177 4.517 4.340 -0.000 0.000 0.239 79 Q C 1.808 177.703 176.000 -0.174 0.000 0.873 79 Q CA 0.723 56.423 55.803 -0.172 0.000 0.951 79 Q CB 0.223 28.927 28.738 -0.056 0.000 1.172 79 Q HN 0.223 nan 8.270 nan 0.000 0.616 80 G N 1.592 110.348 108.800 -0.073 0.000 3.352 80 G HA2 0.087 4.047 3.960 -0.000 0.000 0.236 80 G HA3 0.087 4.047 3.960 -0.000 0.000 0.236 80 G C -0.038 174.817 174.900 -0.075 0.000 1.324 80 G CA -0.010 45.053 45.100 -0.062 0.000 1.404 80 G HN -0.009 nan 8.290 nan 0.000 0.542 81 R N -1.066 119.336 120.500 -0.163 0.000 2.854 81 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 81 R C -1.729 174.414 176.300 -0.262 0.000 0.994 81 R CA -1.779 54.213 56.100 -0.180 0.000 0.945 81 R CB 1.602 31.793 30.300 -0.181 0.000 1.194 81 R HN -0.089 nan 8.270 nan 0.000 0.476 82 P HA -0.223 nan 4.420 nan 0.000 0.217 82 P C 1.078 178.250 177.300 -0.214 0.000 0.876 82 P CA 1.628 64.641 63.100 -0.146 0.000 1.034 82 P CB -0.236 31.420 31.700 -0.073 0.000 0.655 83 G N -0.065 108.646 108.800 -0.148 0.000 2.657 83 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.224 83 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.224 83 G C 0.676 175.369 174.900 -0.346 0.000 1.086 83 G CA 0.735 45.778 45.100 -0.095 0.000 0.730 83 G HN 0.652 nan 8.290 nan 0.000 0.602 84 A N 0.243 122.591 122.820 -0.786 0.000 2.705 84 A HA 0.343 4.663 4.320 -0.000 0.000 0.295 84 A C 1.000 178.293 177.584 -0.485 0.000 1.518 84 A CA 1.231 52.674 52.037 -0.990 0.000 1.127 84 A CB -0.693 17.881 19.000 -0.709 0.000 0.894 84 A HN 0.715 nan 8.150 nan 0.000 0.558 85 S N 1.084 116.578 115.700 -0.343 0.000 2.798 85 S HA 0.607 5.077 4.470 -0.000 0.000 0.312 85 S C 0.862 175.442 174.600 -0.034 0.000 1.122 85 S CA 0.032 58.159 58.200 -0.121 0.000 0.949 85 S CB 1.561 64.747 63.200 -0.023 0.000 1.235 85 S HN 0.578 nan 8.310 nan 0.000 0.552 86 V N 0.959 120.876 119.914 0.005 0.000 2.788 86 V HA 0.261 4.381 4.120 -0.000 0.000 0.241 86 V C 2.398 178.534 176.094 0.071 0.000 1.083 86 V CA 1.536 63.862 62.300 0.044 0.000 1.103 86 V CB -0.518 31.300 31.823 -0.009 0.000 0.800 86 V HN 0.990 nan 8.190 nan 0.000 0.476 87 G N -0.085 108.743 108.800 0.047 0.000 2.470 87 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 87 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 87 G C 1.582 176.530 174.900 0.080 0.000 1.121 87 G CA 0.928 46.057 45.100 0.049 0.000 0.766 87 G HN 0.350 nan 8.290 nan 0.000 0.553 88 R N 0.372 120.947 120.500 0.125 0.000 2.066 88 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 88 R C 2.441 178.881 176.300 0.232 0.000 1.131 88 R CA 1.406 57.623 56.100 0.195 0.000 0.955 88 R CB -0.935 29.524 30.300 0.264 0.000 0.851 88 R HN 0.381 nan 8.270 nan 0.000 0.432 89 L N -0.108 121.310 121.223 0.326 0.000 2.046 89 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 89 L C 1.820 178.725 176.870 0.058 0.000 1.077 89 L CA 1.716 56.651 54.840 0.159 0.000 0.747 89 L CB -0.932 41.267 42.059 0.232 0.000 0.896 89 L HN 0.226 nan 8.230 nan 0.000 0.432 90 L N 0.703 121.966 121.223 0.068 0.000 2.013 90 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 90 L C 2.719 179.598 176.870 0.016 0.000 1.073 90 L CA 2.481 57.337 54.840 0.027 0.000 0.753 90 L CB -1.323 40.752 42.059 0.026 0.000 0.890 90 L HN 0.793 nan 8.230 nan 0.000 0.432 91 E N -1.472 118.746 120.200 0.030 0.000 2.208 91 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 91 E C 2.246 178.850 176.600 0.007 0.000 0.988 91 E CA 0.838 57.249 56.400 0.019 0.000 0.828 91 E CB -0.572 29.145 29.700 0.028 0.000 0.763 91 E HN 0.458 nan 8.360 nan 0.000 0.478 92 L N 0.544 121.768 121.223 0.002 0.000 1.961 92 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 92 L C 2.566 179.418 176.870 -0.031 0.000 1.072 92 L CA 1.405 56.228 54.840 -0.029 0.000 0.749 92 L CB -0.501 41.514 42.059 -0.074 0.000 0.889 92 L HN 0.255 nan 8.230 nan 0.000 0.432 93 L N -0.593 120.610 121.223 -0.032 0.000 2.054 93 L HA -0.341 3.999 4.340 -0.000 0.000 0.220 93 L C 2.540 179.400 176.870 -0.017 0.000 1.081 93 L CA 2.114 56.938 54.840 -0.027 0.000 0.780 93 L CB -1.195 40.844 42.059 -0.034 0.000 0.893 93 L HN 0.400 nan 8.230 nan 0.000 0.438 94 T N -1.008 113.539 114.554 -0.013 0.000 2.746 94 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 94 T C 1.858 176.554 174.700 -0.007 0.000 1.039 94 T CA 1.689 63.785 62.100 -0.007 0.000 1.142 94 T CB -0.174 68.692 68.868 -0.003 0.000 0.866 94 T HN 0.323 nan 8.240 nan 0.000 0.444 95 K N 0.887 121.282 120.400 -0.009 0.000 2.211 95 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 95 K C 1.635 178.227 176.600 -0.015 0.000 1.050 95 K CA 0.781 57.061 56.287 -0.011 0.000 0.945 95 K CB -0.120 32.373 32.500 -0.012 0.000 0.732 95 K HN 0.289 nan 8.250 nan 0.000 0.451 96 L N 0.671 121.884 121.223 -0.018 0.000 2.611 96 L HA 0.183 4.523 4.340 -0.000 0.000 0.229 96 L C 0.571 177.435 176.870 -0.010 0.000 1.137 96 L CA 0.466 55.294 54.840 -0.019 0.000 0.901 96 L CB -0.166 41.877 42.059 -0.025 0.000 1.098 96 L HN 0.537 nan 8.230 nan 0.000 0.456 97 G N 1.720 110.517 108.800 -0.005 0.000 2.314 97 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 97 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 97 G C 0.358 175.265 174.900 0.011 0.000 1.059 97 G CA -0.079 45.022 45.100 0.002 0.000 0.982 97 G HN 0.305 nan 8.290 nan 0.000 0.505 98 R N 0.434 120.942 120.500 0.013 0.000 3.130 98 R HA 0.159 4.499 4.340 -0.000 0.000 0.348 98 R C 0.912 177.230 176.300 0.032 0.000 1.241 98 R CA -0.229 55.890 56.100 0.032 0.000 1.141 98 R CB 0.035 30.357 30.300 0.037 0.000 1.453 98 R HN 0.520 nan 8.270 nan 0.000 0.590 99 D N 1.140 121.556 120.400 0.028 0.000 2.315 99 D HA -0.197 4.443 4.640 -0.000 0.000 0.211 99 D C 1.188 177.512 176.300 0.040 0.000 0.977 99 D CA 1.216 55.230 54.000 0.023 0.000 0.894 99 D CB 0.320 41.133 40.800 0.021 0.000 0.910 99 D HN 0.425 nan 8.370 nan 0.000 0.490 100 D N 1.088 121.534 120.400 0.076 0.000 2.149 100 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 100 D C 2.108 178.498 176.300 0.149 0.000 0.972 100 D CA 0.293 54.373 54.000 0.133 0.000 0.835 100 D CB -0.552 40.356 40.800 0.180 0.000 0.966 100 D HN 0.113 nan 8.370 nan 0.000 0.476 101 V N 0.366 120.309 119.914 0.049 0.000 2.323 101 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 101 V C 1.265 177.227 176.094 -0.221 0.000 1.041 101 V CA 0.955 63.093 62.300 -0.271 0.000 1.025 101 V CB -0.383 31.245 31.823 -0.324 0.000 0.656 101 V HN 0.120 nan 8.190 nan 0.000 0.451 102 L N 0.694 121.853 121.223 -0.106 0.000 2.858 102 L HA 0.214 4.554 4.340 -0.000 0.000 0.243 102 L C 0.672 177.521 176.870 -0.034 0.000 1.416 102 L CA 1.255 56.052 54.840 -0.071 0.000 1.182 102 L CB -0.593 41.441 42.059 -0.041 0.000 1.564 102 L HN 0.321 nan 8.230 nan 0.000 0.436 103 L N -2.401 118.805 121.223 -0.028 0.000 2.126 103 L HA 0.210 4.550 4.340 -0.000 0.000 0.236 103 L C 1.483 178.368 176.870 0.025 0.000 1.151 103 L CA 0.226 55.071 54.840 0.008 0.000 1.286 103 L CB 0.334 42.411 42.059 0.030 0.000 2.572 103 L HN 0.071 nan 8.230 nan 0.000 0.535 104 E N 0.551 120.780 120.200 0.048 0.000 2.476 104 E HA 0.197 4.547 4.350 -0.000 0.000 0.191 104 E C 1.285 177.897 176.600 0.021 0.000 1.064 104 E CA 0.445 56.896 56.400 0.084 0.000 0.866 104 E CB 0.854 30.688 29.700 0.222 0.000 0.952 104 E HN 0.519 nan 8.360 nan 0.000 0.492 105 L N -2.205 118.983 121.223 -0.057 0.000 2.885 105 L HA 0.197 4.537 4.340 -0.000 0.000 0.251 105 L C 2.005 178.838 176.870 -0.061 0.000 1.071 105 L CA 0.514 55.299 54.840 -0.093 0.000 0.956 105 L CB 0.057 41.981 42.059 -0.226 0.000 1.483 105 L HN 0.096 nan 8.230 nan 0.000 0.525 106 G N 2.016 110.786 108.800 -0.051 0.000 2.599 106 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 106 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 106 G C -0.778 174.112 174.900 -0.017 0.000 1.193 106 G CA 1.320 46.402 45.100 -0.031 0.000 0.778 106 G HN 0.238 nan 8.290 nan 0.000 0.589 107 P HA -0.072 nan 4.420 nan 0.000 0.214 107 P C 2.191 179.491 177.300 -0.001 0.000 1.163 107 P CA 1.950 65.050 63.100 -0.001 0.000 0.889 107 P CB -0.291 31.412 31.700 0.005 0.000 0.790 108 S N -1.384 114.313 115.700 -0.004 0.000 2.493 108 S HA -0.093 4.377 4.470 -0.000 0.000 0.243 108 S C 1.756 176.352 174.600 -0.006 0.000 0.991 108 S CA 0.934 59.132 58.200 -0.002 0.000 0.957 108 S CB -0.900 62.298 63.200 -0.003 0.000 0.756 108 S HN 0.167 nan 8.310 nan 0.000 0.521 109 I N 0.326 120.888 120.570 -0.012 0.000 2.947 109 I HA 0.079 4.249 4.170 -0.000 0.000 0.263 109 I C 1.991 178.105 176.117 -0.004 0.000 1.130 109 I CA 0.354 61.646 61.300 -0.013 0.000 1.448 109 I CB -0.076 37.910 38.000 -0.023 0.000 1.222 109 I HN 0.021 nan 8.210 nan 0.000 0.453 110 E N 1.193 121.393 120.200 -0.001 0.000 2.510 110 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 110 E C 1.514 178.121 176.600 0.012 0.000 1.072 110 E CA 0.697 57.101 56.400 0.006 0.000 0.883 110 E CB 0.033 29.736 29.700 0.006 0.000 0.818 110 E HN 0.547 nan 8.360 nan 0.000 0.548 111 E N 0.503 120.710 120.200 0.011 0.000 2.057 111 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 111 E C 0.747 177.362 176.600 0.025 0.000 0.959 111 E CA 0.343 56.753 56.400 0.017 0.000 0.828 111 E CB 0.163 29.872 29.700 0.014 0.000 0.800 111 E HN -0.036 nan 8.360 nan 0.000 0.460 112 D N -0.114 120.297 120.400 0.018 0.000 2.403 112 D HA -0.097 4.543 4.640 -0.000 0.000 0.227 112 D C 1.151 177.469 176.300 0.030 0.000 0.995 112 D CA 0.331 54.345 54.000 0.023 0.000 0.928 112 D CB -0.095 40.707 40.800 0.003 0.000 0.887 112 D HN 0.141 nan 8.370 nan 0.000 0.529 113 C N -0.387 118.931 119.300 0.031 0.000 2.590 113 C HA 0.095 4.555 4.460 -0.000 0.000 0.272 113 C C 2.384 177.431 174.990 0.095 0.000 1.338 113 C CA -0.054 58.994 59.018 0.050 0.000 1.746 113 C CB -0.145 27.611 27.740 0.025 0.000 2.020 113 C HN 0.236 nan 8.230 nan 0.000 0.531 114 Q N 1.259 121.100 119.800 0.068 0.000 2.033 114 Q HA 0.003 4.343 4.340 -0.000 0.000 0.196 114 Q C 2.074 178.115 176.000 0.069 0.000 0.970 114 Q CA 1.323 57.160 55.803 0.058 0.000 0.828 114 Q CB -0.214 28.544 28.738 0.034 0.000 0.895 114 Q HN 0.482 nan 8.270 nan 0.000 0.440 115 K N -1.029 119.416 120.400 0.075 0.000 2.442 115 K HA -0.202 4.118 4.320 -0.000 0.000 0.200 115 K C 1.312 177.985 176.600 0.121 0.000 1.045 115 K CA 1.152 57.486 56.287 0.078 0.000 0.937 115 K CB -0.067 32.478 32.500 0.076 0.000 0.757 115 K HN 0.237 nan 8.250 nan 0.000 0.474 116 Y N -0.409 119.890 120.300 -0.001 0.000 2.581 116 Y HA 0.177 4.727 4.550 -0.000 0.000 0.271 116 Y C 1.572 177.469 175.900 -0.005 0.000 1.100 116 Y CA 0.007 58.107 58.100 0.001 0.000 1.281 116 Y CB 0.437 38.898 38.460 0.003 0.000 1.237 116 Y HN -0.140 nan 8.280 nan 0.000 0.514 117 I N -0.219 120.415 120.570 0.106 0.000 2.162 117 I HA -0.212 3.958 4.170 -0.000 0.000 0.238 117 I C 2.566 178.654 176.117 -0.048 0.000 1.076 117 I CA 1.204 62.518 61.300 0.024 0.000 1.353 117 I CB -0.599 37.432 38.000 0.051 0.000 1.063 117 I HN 0.263 nan 8.210 nan 0.000 0.408 118 A N 0.982 123.786 122.820 -0.028 0.000 1.851 118 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 118 A C 1.716 179.246 177.584 -0.090 0.000 1.195 118 A CA 1.596 53.603 52.037 -0.049 0.000 0.622 118 A CB -1.012 17.973 19.000 -0.025 0.000 0.831 118 A HN 0.405 nan 8.150 nan 0.000 0.444 119 A N -2.897 119.875 122.820 -0.080 0.000 2.262 119 A HA 0.504 4.824 4.320 -0.000 0.000 0.273 119 A C 1.605 179.077 177.584 -0.186 0.000 1.202 119 A CA 0.655 52.629 52.037 -0.105 0.000 0.811 119 A CB -0.603 18.365 19.000 -0.053 0.000 1.159 119 A HN 2.274 nan 8.150 nan 0.000 0.505 120 A N -1.931 120.798 122.820 -0.153 0.000 2.767 120 A HA -0.177 4.143 4.320 -0.000 0.000 0.282 120 A C 0.457 177.929 177.584 -0.186 0.000 1.416 120 A CA 1.752 53.705 52.037 -0.139 0.000 0.932 120 A CB -1.996 16.779 19.000 -0.376 0.000 0.979 120 A HN 1.583 nan 8.150 nan 0.000 0.616 121 L N -1.593 119.436 121.223 -0.324 0.000 3.025 121 L HA 0.403 4.743 4.340 -0.000 0.000 0.307 121 L C 0.399 176.934 176.870 -0.557 0.000 1.303 121 L CA -0.092 54.517 54.840 -0.385 0.000 0.817 121 L CB 0.633 42.568 42.059 -0.208 0.000 1.227 121 L HN 0.245 nan 8.230 nan 0.000 0.571 122 E N 0.445 119.950 120.200 -1.157 0.000 2.411 122 E HA 0.239 4.589 4.350 -0.000 0.000 0.204 122 E C -0.720 175.519 176.600 -0.603 0.000 1.059 122 E CA 0.047 56.005 56.400 -0.738 0.000 1.112 122 E CB 0.117 29.624 29.700 -0.320 0.000 1.168 122 E HN 0.459 nan 8.360 nan 0.000 0.445 123 H N 0.000 119.049 119.070 -0.034 0.000 2.539 123 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 123 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 123 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496