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 3mwh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTLMVFDPA MXXXXXXXXX XXDQALVDFS TDVQWLKQCG VQIERFNLAQ DATA SEQUENCE QPMSFVQNEK VKAFIEASGA EGLPLLLLDG ETVMAGRYPK RAELARWFGI DATA SEQUENCE PLDKVGLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 K N 0.788 121.305 120.400 0.195 0.000 2.319 2 K HA 0.524 4.847 4.320 0.005 0.000 0.265 2 K C -0.357 176.449 176.600 0.345 0.000 1.000 2 K CA 0.202 56.612 56.287 0.206 0.000 0.943 2 K CB 0.502 33.079 32.500 0.129 0.000 0.950 2 K HN 0.575 nan 8.250 nan 0.000 0.485 3 T N 2.313 117.005 114.554 0.229 0.000 2.861 3 T HA 0.340 4.693 4.350 0.005 0.000 0.287 3 T C -1.204 173.631 174.700 0.226 0.000 1.003 3 T CA -0.735 61.526 62.100 0.268 0.000 0.977 3 T CB 1.121 70.084 68.868 0.158 0.000 0.996 3 T HN 0.258 nan 8.240 nan 0.000 0.448 4 L N 3.793 125.237 121.223 0.368 0.000 2.296 4 L HA 0.683 5.026 4.340 0.005 0.000 0.286 4 L C -0.874 176.118 176.870 0.205 0.000 1.023 4 L CA -0.445 54.545 54.840 0.251 0.000 0.812 4 L CB 0.975 43.294 42.059 0.432 0.000 1.223 4 L HN 0.664 nan 8.230 nan 0.000 0.421 5 M N 5.327 125.015 119.600 0.146 0.000 2.294 5 M HA 0.504 4.987 4.480 0.005 0.000 0.335 5 M C -1.126 175.190 176.300 0.026 0.000 1.079 5 M CA -0.822 54.545 55.300 0.113 0.000 0.982 5 M CB 1.991 34.687 32.600 0.161 0.000 1.651 5 M HN 0.266 nan 8.290 nan 0.000 0.437 6 V N 3.846 123.723 119.914 -0.063 0.000 2.384 6 V HA 0.423 4.547 4.120 0.005 0.000 0.287 6 V C -0.987 174.999 176.094 -0.180 0.000 1.020 6 V CA -0.471 61.834 62.300 0.008 0.000 0.850 6 V CB 1.082 33.040 31.823 0.225 0.000 0.987 6 V HN 0.597 nan 8.190 nan 0.000 0.436 7 F N 3.000 123.003 119.950 0.089 0.000 2.308 7 F HA 0.420 4.950 4.527 0.004 0.000 0.370 7 F C 0.706 176.657 175.800 0.252 0.000 1.100 7 F CA -0.602 57.451 58.000 0.089 0.000 1.108 7 F CB 0.750 39.558 39.000 -0.320 0.000 1.293 7 F HN 0.454 nan 8.300 nan 0.000 0.478 8 D N 5.072 125.753 120.400 0.467 0.000 2.304 8 D HA 0.184 4.827 4.640 0.005 0.000 0.247 8 D C -2.249 174.277 176.300 0.378 0.000 1.089 8 D CA -1.158 53.077 54.000 0.391 0.000 0.910 8 D CB 1.030 42.044 40.800 0.356 0.000 1.199 8 D HN 0.130 nan 8.370 nan 0.000 0.426 9 P HA -0.008 nan 4.420 nan 0.000 0.267 9 P C -0.577 176.791 177.300 0.115 0.000 1.201 9 P CA -0.235 62.960 63.100 0.159 0.000 0.775 9 P CB 0.290 32.079 31.700 0.148 0.000 0.854 10 A N 4.007 126.852 122.820 0.041 0.000 2.584 10 A HA 0.391 4.714 4.320 0.005 0.000 0.239 10 A C 0.507 178.125 177.584 0.056 0.000 1.043 10 A CA 0.916 52.969 52.037 0.026 0.000 0.756 10 A CB -0.856 18.143 19.000 -0.002 0.000 0.963 10 A HN 0.843 nan 8.150 nan 0.000 0.511 24 Q N 1.863 121.675 119.800 0.020 0.000 2.112 24 Q HA -0.201 4.142 4.340 0.005 0.000 0.206 24 Q C 2.051 178.064 176.000 0.021 0.000 0.987 24 Q CA 3.043 58.858 55.803 0.020 0.000 0.858 24 Q CB -0.542 28.210 28.738 0.023 0.000 0.905 24 Q HN 0.687 nan 8.270 nan 0.000 0.420 25 A N 0.009 122.847 122.820 0.030 0.000 1.940 25 A HA -0.231 4.092 4.320 0.005 0.000 0.221 25 A C 2.112 179.673 177.584 -0.040 0.000 1.190 25 A CA 1.878 53.935 52.037 0.033 0.000 0.647 25 A CB -0.890 18.158 19.000 0.079 0.000 0.821 25 A HN 0.488 nan 8.150 nan 0.000 0.457 26 L N -1.023 120.155 121.223 -0.075 0.000 2.240 26 L HA -0.076 4.267 4.340 0.005 0.000 0.211 26 L C 2.453 179.288 176.870 -0.060 0.000 1.106 26 L CA 0.440 55.182 54.840 -0.163 0.000 0.793 26 L CB -0.158 41.833 42.059 -0.113 0.000 0.927 26 L HN 0.261 nan 8.230 nan 0.000 0.446 27 V N -0.244 119.657 119.914 -0.021 0.000 2.237 27 V HA -0.302 3.821 4.120 0.005 0.000 0.245 27 V C 2.089 178.187 176.094 0.006 0.000 1.046 27 V CA 1.990 64.286 62.300 -0.006 0.000 1.007 27 V CB -0.503 31.322 31.823 0.004 0.000 0.638 27 V HN 0.412 nan 8.190 nan 0.000 0.445 28 D N -0.380 120.036 120.400 0.027 0.000 2.116 28 D HA -0.239 4.404 4.640 0.005 0.000 0.193 28 D C 1.900 178.246 176.300 0.076 0.000 0.998 28 D CA 1.753 55.784 54.000 0.053 0.000 0.836 28 D CB -0.474 40.365 40.800 0.065 0.000 0.951 28 D HN 0.473 nan 8.370 nan 0.000 0.449 29 F N 0.974 120.866 119.950 -0.097 0.000 2.126 29 F HA -0.254 4.276 4.527 0.005 0.000 0.299 29 F C 2.625 178.391 175.800 -0.056 0.000 1.096 29 F CA 1.664 59.605 58.000 -0.099 0.000 1.255 29 F CB -0.079 38.742 39.000 -0.299 0.000 0.997 29 F HN -0.119 nan 8.300 nan 0.000 0.479 30 S N -0.640 114.975 115.700 -0.142 0.000 2.370 30 S HA -0.214 4.259 4.470 0.005 0.000 0.226 30 S C 1.993 176.491 174.600 -0.170 0.000 1.033 30 S CA 2.091 60.171 58.200 -0.198 0.000 1.011 30 S CB -0.731 62.418 63.200 -0.086 0.000 0.852 30 S HN 0.535 nan 8.310 nan 0.000 0.457 31 T N 2.042 116.550 114.554 -0.077 0.000 2.684 31 T HA -0.115 4.238 4.350 0.005 0.000 0.267 31 T C 1.353 176.090 174.700 0.062 0.000 1.036 31 T CA 1.704 63.802 62.100 -0.004 0.000 1.148 31 T CB -0.650 68.261 68.868 0.071 0.000 0.863 31 T HN 0.492 nan 8.240 nan 0.000 0.436 32 D N 0.586 120.988 120.400 0.004 0.000 2.178 32 D HA -0.021 4.622 4.640 0.005 0.000 0.202 32 D C 2.157 178.416 176.300 -0.069 0.000 0.974 32 D CA 0.454 54.474 54.000 0.034 0.000 0.841 32 D CB -0.434 40.373 40.800 0.012 0.000 0.953 32 D HN 0.219 nan 8.370 nan 0.000 0.478 33 V N 1.276 121.011 119.914 -0.300 0.000 2.548 33 V HA -0.190 3.934 4.120 0.005 0.000 0.249 33 V C 2.451 178.446 176.094 -0.166 0.000 1.055 33 V CA 1.220 63.330 62.300 -0.317 0.000 1.065 33 V CB -0.212 31.310 31.823 -0.501 0.000 0.681 33 V HN 0.125 nan 8.190 nan 0.000 0.462 34 Q N -1.103 118.607 119.800 -0.150 0.000 2.030 34 Q HA -0.247 4.096 4.340 0.005 0.000 0.204 34 Q C 2.039 177.949 176.000 -0.150 0.000 0.986 34 Q CA 2.075 57.775 55.803 -0.171 0.000 0.843 34 Q CB -0.591 28.008 28.738 -0.231 0.000 0.904 34 Q HN 0.762 nan 8.270 nan 0.000 0.420 35 W N 0.573 121.805 121.300 -0.113 0.000 2.338 35 W HA -0.152 4.512 4.660 0.008 0.000 0.304 35 W C 2.135 178.592 176.519 -0.103 0.000 1.212 35 W CA 0.471 57.761 57.345 -0.092 0.000 1.264 35 W CB -0.269 29.146 29.460 -0.076 0.000 1.142 35 W HN 0.110 nan 8.180 nan 0.000 0.512 36 L N 0.364 121.658 121.223 0.118 0.000 2.044 36 L HA -0.149 4.194 4.340 0.005 0.000 0.205 36 L C 2.149 178.951 176.870 -0.114 0.000 1.075 36 L CA 1.812 56.644 54.840 -0.013 0.000 0.747 36 L CB -1.485 40.549 42.059 -0.042 0.000 0.903 36 L HN 0.042 nan 8.230 nan 0.000 0.435 37 K N -0.452 119.872 120.400 -0.127 0.000 2.063 37 K HA -0.207 4.116 4.320 0.005 0.000 0.208 37 K C 2.002 178.532 176.600 -0.117 0.000 1.048 37 K CA 1.310 57.508 56.287 -0.149 0.000 0.928 37 K CB -0.040 32.379 32.500 -0.135 0.000 0.713 37 K HN 0.390 nan 8.250 nan 0.000 0.442 38 Q N -0.185 119.558 119.800 -0.096 0.000 2.369 38 Q HA -0.115 4.228 4.340 0.005 0.000 0.206 38 Q C 2.188 178.162 176.000 -0.043 0.000 0.963 38 Q CA 1.097 56.850 55.803 -0.084 0.000 0.894 38 Q CB -0.080 28.585 28.738 -0.121 0.000 0.965 38 Q HN 0.552 nan 8.270 nan 0.000 0.475 39 C N -1.931 117.355 119.300 -0.023 0.000 2.539 39 C HA 0.425 4.888 4.460 0.005 0.000 0.271 39 C C 1.545 176.506 174.990 -0.050 0.000 1.412 39 C CA 0.135 59.146 59.018 -0.011 0.000 1.729 39 C CB -0.920 26.830 27.740 0.017 0.000 1.739 39 C HN 0.610 nan 8.230 nan 0.000 0.570 40 G N 0.285 109.035 108.800 -0.082 0.000 2.179 40 G HA2 -0.117 3.846 3.960 0.005 0.000 0.220 40 G HA3 -0.117 3.846 3.960 0.005 0.000 0.220 40 G C 0.079 174.898 174.900 -0.135 0.000 0.990 40 G CA 0.465 45.513 45.100 -0.086 0.000 0.646 40 G HN 1.687 nan 8.290 nan 0.000 0.517 41 V N -1.689 118.074 119.914 -0.252 0.000 3.036 41 V HA 0.783 4.906 4.120 0.005 0.000 0.308 41 V C 0.139 176.035 176.094 -0.330 0.000 1.070 41 V CA -0.682 61.353 62.300 -0.442 0.000 1.056 41 V CB 1.448 32.571 31.823 -1.166 0.000 1.084 41 V HN 0.348 nan 8.190 nan 0.000 0.471 42 Q N 2.668 122.322 119.800 -0.242 0.000 2.372 42 Q HA 0.661 5.005 4.340 0.005 0.000 0.259 42 Q C -1.135 174.880 176.000 0.025 0.000 0.993 42 Q CA -0.217 55.550 55.803 -0.061 0.000 0.854 42 Q CB 1.794 30.553 28.738 0.035 0.000 1.231 42 Q HN 0.742 nan 8.270 nan 0.000 0.462 43 I N 2.097 122.662 120.570 -0.008 0.000 2.465 43 I HA 0.321 4.494 4.170 0.005 0.000 0.291 43 I C -0.253 175.858 176.117 -0.009 0.000 1.014 43 I CA -0.647 60.697 61.300 0.073 0.000 1.093 43 I CB 1.763 39.789 38.000 0.045 0.000 1.267 43 I HN 0.403 nan 8.210 nan 0.000 0.431 44 E N 6.432 126.618 120.200 -0.024 0.000 2.234 44 E HA 0.536 4.889 4.350 0.005 0.000 0.266 44 E C -1.043 175.280 176.600 -0.462 0.000 0.877 44 E CA -0.840 55.417 56.400 -0.239 0.000 0.758 44 E CB 2.858 32.464 29.700 -0.156 0.000 1.170 44 E HN 0.469 nan 8.360 nan 0.000 0.415 45 R N 1.937 122.029 120.500 -0.681 0.000 2.637 45 R HA 0.641 4.984 4.340 0.005 0.000 0.291 45 R C -0.734 175.026 176.300 -0.900 0.000 0.963 45 R CA -0.671 55.112 56.100 -0.527 0.000 0.901 45 R CB 1.328 31.538 30.300 -0.149 0.000 1.160 45 R HN 0.318 nan 8.270 nan 0.000 0.457 46 F N 1.015 120.879 119.950 -0.143 0.000 2.561 46 F HA 0.333 4.863 4.527 0.004 0.000 0.313 46 F C 0.075 176.087 175.800 0.354 0.000 1.126 46 F CA -1.021 56.993 58.000 0.022 0.000 0.918 46 F CB 1.780 40.663 39.000 -0.195 0.000 1.199 46 F HN 0.372 nan 8.300 nan 0.000 0.444 47 N N 3.640 122.675 118.700 0.559 0.000 2.321 47 N HA 0.309 5.052 4.740 0.005 0.000 0.299 47 N C 0.205 175.825 175.510 0.184 0.000 1.048 47 N CA -0.487 52.793 53.050 0.383 0.000 0.836 47 N CB 1.964 40.571 38.487 0.200 0.000 1.269 47 N HN 0.817 nan 8.380 nan 0.000 0.486 48 L N 2.398 123.485 121.223 -0.225 0.000 2.187 48 L HA -0.148 4.195 4.340 0.005 0.000 0.213 48 L C 2.244 179.008 176.870 -0.176 0.000 1.100 48 L CA 1.641 56.153 54.840 -0.547 0.000 0.765 48 L CB -0.234 41.481 42.059 -0.574 0.000 0.904 48 L HN 0.766 nan 8.230 nan 0.000 0.437 49 A N -0.700 122.087 122.820 -0.055 0.000 1.872 49 A HA -0.186 4.137 4.320 0.005 0.000 0.214 49 A C 2.089 179.693 177.584 0.032 0.000 1.187 49 A CA 1.283 53.316 52.037 -0.006 0.000 0.614 49 A CB -0.194 18.813 19.000 0.012 0.000 0.826 49 A HN 0.502 nan 8.150 nan 0.000 0.442 50 Q N -1.765 118.077 119.800 0.070 0.000 2.392 50 Q HA 0.125 4.468 4.340 0.005 0.000 0.219 50 Q C 0.127 176.207 176.000 0.132 0.000 0.895 50 Q CA 0.493 56.348 55.803 0.086 0.000 0.929 50 Q CB 0.460 29.245 28.738 0.077 0.000 1.077 50 Q HN 0.586 nan 8.270 nan 0.000 0.532 51 Q N 0.054 119.978 119.800 0.207 0.000 2.470 51 Q HA 0.126 4.469 4.340 0.005 0.000 0.389 51 Q C -2.010 174.194 176.000 0.340 0.000 0.888 51 Q CA -1.291 54.688 55.803 0.294 0.000 1.106 51 Q CB 1.012 30.020 28.738 0.449 0.000 1.368 51 Q HN 0.079 nan 8.270 nan 0.000 0.403 52 P HA -0.232 nan 4.420 nan 0.000 0.216 52 P C 0.973 178.414 177.300 0.234 0.000 1.150 52 P CA 1.317 64.498 63.100 0.136 0.000 0.843 52 P CB 0.243 31.971 31.700 0.045 0.000 0.787 53 M N -0.216 119.498 119.600 0.190 0.000 2.229 53 M HA -0.053 4.430 4.480 0.005 0.000 0.264 53 M C 2.176 178.568 176.300 0.153 0.000 1.063 53 M CA 1.303 56.692 55.300 0.147 0.000 1.114 53 M CB -1.940 30.718 32.600 0.097 0.000 1.387 53 M HN -0.075 nan 8.290 nan 0.000 0.420 54 S N 0.542 116.356 115.700 0.190 0.000 2.407 54 S HA -0.144 4.329 4.470 0.005 0.000 0.235 54 S C 1.702 176.301 174.600 -0.002 0.000 1.036 54 S CA 1.327 59.555 58.200 0.047 0.000 1.013 54 S CB -0.558 62.616 63.200 -0.043 0.000 0.820 54 S HN 0.417 nan 8.310 nan 0.000 0.476 55 F N 0.217 120.188 119.950 0.036 0.000 2.512 55 F HA 0.063 4.592 4.527 0.004 0.000 0.296 55 F C 2.109 177.864 175.800 -0.076 0.000 1.110 55 F CA 0.263 58.239 58.000 -0.039 0.000 1.446 55 F CB -0.063 38.965 39.000 0.046 0.000 1.092 55 F HN 0.035 nan 8.300 nan 0.000 0.554 56 V N -0.802 119.191 119.914 0.133 0.000 2.825 56 V HA -0.143 3.980 4.120 0.005 0.000 0.246 56 V C 1.804 177.898 176.094 -0.001 0.000 1.068 56 V CA 1.269 63.604 62.300 0.058 0.000 1.088 56 V CB -0.264 31.596 31.823 0.063 0.000 0.733 56 V HN 0.256 nan 8.190 nan 0.000 0.468 57 Q N 0.104 119.897 119.800 -0.012 0.000 2.378 57 Q HA 0.015 4.358 4.340 0.005 0.000 0.205 57 Q C 1.038 176.987 176.000 -0.084 0.000 0.954 57 Q CA 0.334 56.115 55.803 -0.037 0.000 0.901 57 Q CB 0.075 28.801 28.738 -0.020 0.000 0.981 57 Q HN 0.492 nan 8.270 nan 0.000 0.483 58 N N 0.915 119.524 118.700 -0.152 0.000 2.422 58 N HA -0.020 4.723 4.740 0.005 0.000 0.266 58 N C 0.253 175.648 175.510 -0.191 0.000 1.007 58 N CA 0.101 53.023 53.050 -0.214 0.000 0.941 58 N CB 1.149 39.413 38.487 -0.373 0.000 1.115 58 N HN 0.008 nan 8.380 nan 0.000 0.492 59 E N 3.656 123.776 120.200 -0.135 0.000 2.051 59 E HA -0.141 4.212 4.350 0.005 0.000 0.192 59 E C 1.157 177.693 176.600 -0.107 0.000 0.991 59 E CA 1.336 57.677 56.400 -0.098 0.000 0.799 59 E CB 0.133 29.792 29.700 -0.069 0.000 0.748 59 E HN 0.649 nan 8.360 nan 0.000 0.449 60 K N 0.436 120.753 120.400 -0.138 0.000 2.063 60 K HA -0.097 4.226 4.320 0.005 0.000 0.208 60 K C 2.266 178.774 176.600 -0.153 0.000 1.048 60 K CA 1.299 57.507 56.287 -0.131 0.000 0.928 60 K CB -0.205 32.203 32.500 -0.153 0.000 0.713 60 K HN -0.032 nan 8.250 nan 0.000 0.442 61 V N 2.013 121.729 119.914 -0.329 0.000 2.261 61 V HA -0.277 3.847 4.120 0.005 0.000 0.246 61 V C 2.441 178.480 176.094 -0.091 0.000 1.047 61 V CA 1.824 63.892 62.300 -0.387 0.000 1.015 61 V CB -0.508 30.758 31.823 -0.930 0.000 0.642 61 V HN 0.365 nan 8.190 nan 0.000 0.446 62 K N 0.619 120.968 120.400 -0.086 0.000 2.020 62 K HA -0.260 4.063 4.320 0.005 0.000 0.212 62 K C 2.121 178.730 176.600 0.015 0.000 1.050 62 K CA 2.090 58.373 56.287 -0.006 0.000 0.929 62 K CB -0.401 32.084 32.500 -0.024 0.000 0.714 62 K HN 0.418 nan 8.250 nan 0.000 0.443 63 A N 0.407 123.228 122.820 0.002 0.000 1.929 63 A HA -0.102 4.222 4.320 0.005 0.000 0.216 63 A C 1.980 179.584 177.584 0.034 0.000 1.176 63 A CA 1.083 53.123 52.037 0.006 0.000 0.628 63 A CB -0.731 18.265 19.000 -0.007 0.000 0.816 63 A HN 0.553 nan 8.150 nan 0.000 0.444 64 F N 0.449 120.352 119.950 -0.077 0.000 2.126 64 F HA -0.156 4.373 4.527 0.003 0.000 0.299 64 F C 1.848 177.630 175.800 -0.031 0.000 1.096 64 F CA 1.809 59.772 58.000 -0.061 0.000 1.255 64 F CB -0.146 38.805 39.000 -0.083 0.000 0.997 64 F HN 0.175 nan 8.300 nan 0.000 0.479 65 I N -0.021 120.604 120.570 0.092 0.000 2.353 65 I HA -0.208 3.965 4.170 0.005 0.000 0.248 65 I C 2.427 178.491 176.117 -0.088 0.000 1.119 65 I CA 1.077 62.388 61.300 0.019 0.000 1.417 65 I CB -0.447 37.638 38.000 0.142 0.000 1.078 65 I HN 0.152 nan 8.210 nan 0.000 0.421 66 E N 0.717 120.880 120.200 -0.061 0.000 2.110 66 E HA -0.223 4.130 4.350 0.005 0.000 0.193 66 E C 2.253 178.780 176.600 -0.120 0.000 0.988 66 E CA 1.480 57.837 56.400 -0.072 0.000 0.804 66 E CB 0.019 29.692 29.700 -0.044 0.000 0.745 66 E HN 0.513 nan 8.360 nan 0.000 0.458 67 A N 0.025 122.740 122.820 -0.176 0.000 1.898 67 A HA -0.051 4.272 4.320 0.005 0.000 0.214 67 A C 2.235 179.653 177.584 -0.278 0.000 1.183 67 A CA 1.558 53.476 52.037 -0.199 0.000 0.622 67 A CB -0.117 18.772 19.000 -0.185 0.000 0.824 67 A HN 0.186 nan 8.150 nan 0.000 0.444 68 S N -2.094 113.318 115.700 -0.480 0.000 2.497 68 S HA 0.428 4.901 4.470 0.005 0.000 0.221 68 S C 0.895 175.303 174.600 -0.321 0.000 1.037 68 S CA 1.266 59.148 58.200 -0.531 0.000 0.920 68 S CB -0.262 62.234 63.200 -1.174 0.000 0.800 68 S HN 1.915 nan 8.310 nan 0.000 0.505 69 G N 0.225 108.867 108.800 -0.263 0.000 2.712 69 G HA2 0.050 4.013 3.960 0.005 0.000 0.686 69 G HA3 0.050 4.013 3.960 0.005 0.000 0.686 69 G C 0.574 175.437 174.900 -0.061 0.000 1.321 69 G CA -0.424 44.604 45.100 -0.121 0.000 0.813 69 G HN 0.835 nan 8.290 nan 0.000 0.599 70 A N -0.062 122.764 122.820 0.010 0.000 2.070 70 A HA 0.110 4.433 4.320 0.005 0.000 0.220 70 A C 1.967 179.607 177.584 0.093 0.000 1.159 70 A CA 2.332 54.417 52.037 0.079 0.000 0.656 70 A CB -0.338 18.685 19.000 0.039 0.000 0.800 70 A HN 0.921 nan 8.150 nan 0.000 0.453 71 E N -0.278 119.950 120.200 0.046 0.000 2.418 71 E HA 0.025 4.378 4.350 0.005 0.000 0.197 71 E C 1.769 178.415 176.600 0.077 0.000 1.026 71 E CA 0.674 57.105 56.400 0.052 0.000 0.862 71 E CB -0.369 29.344 29.700 0.023 0.000 0.799 71 E HN 0.555 nan 8.360 nan 0.000 0.518 72 G N 0.167 109.023 108.800 0.093 0.000 2.650 72 G HA2 0.002 3.965 3.960 0.005 0.000 0.214 72 G HA3 0.002 3.965 3.960 0.005 0.000 0.214 72 G C 0.474 175.606 174.900 0.385 0.000 1.136 72 G CA -0.134 45.075 45.100 0.180 0.000 0.789 72 G HN 0.101 nan 8.290 nan 0.000 0.536 73 L N 1.399 122.816 121.223 0.323 0.000 2.466 73 L HA 0.283 4.626 4.340 0.005 0.000 0.257 73 L C -1.569 175.318 176.870 0.029 0.000 1.189 73 L CA -1.876 53.090 54.840 0.210 0.000 0.813 73 L CB 0.889 43.097 42.059 0.249 0.000 1.118 73 L HN -0.020 nan 8.230 nan 0.000 0.471 74 P HA 0.133 nan 4.420 nan 0.000 0.275 74 P C -1.145 175.999 177.300 -0.260 0.000 1.228 74 P CA -0.437 62.522 63.100 -0.235 0.000 0.786 74 P CB 1.437 32.691 31.700 -0.744 0.000 0.927 75 L N 3.471 124.561 121.223 -0.222 0.000 2.313 75 L HA 0.435 4.778 4.340 0.005 0.000 0.283 75 L C -1.189 175.617 176.870 -0.108 0.000 1.013 75 L CA -0.624 53.995 54.840 -0.368 0.000 0.816 75 L CB 0.870 42.548 42.059 -0.633 0.000 1.236 75 L HN 0.127 nan 8.230 nan 0.000 0.419 76 L N 6.171 127.311 121.223 -0.139 0.000 2.296 76 L HA 0.558 4.902 4.340 0.005 0.000 0.286 76 L C -0.725 176.067 176.870 -0.129 0.000 1.023 76 L CA -0.094 54.716 54.840 -0.051 0.000 0.812 76 L CB 1.532 43.587 42.059 -0.005 0.000 1.223 76 L HN 0.478 nan 8.230 nan 0.000 0.421 77 L N 4.396 125.592 121.223 -0.046 0.000 2.333 77 L HA 0.549 4.892 4.340 0.005 0.000 0.280 77 L C -0.883 175.904 176.870 -0.139 0.000 1.004 77 L CA -0.722 54.055 54.840 -0.104 0.000 0.820 77 L CB 2.012 44.071 42.059 -0.000 0.000 1.247 77 L HN 0.387 nan 8.230 nan 0.000 0.416 78 L N 3.783 124.848 121.223 -0.264 0.000 2.276 78 L HA 0.440 4.783 4.340 0.005 0.000 0.286 78 L C -0.321 176.444 176.870 -0.175 0.000 1.024 78 L CA 0.306 54.977 54.840 -0.282 0.000 0.826 78 L CB 0.560 42.300 42.059 -0.530 0.000 1.211 78 L HN 0.520 nan 8.230 nan 0.000 0.422 79 D N 4.659 125.010 120.400 -0.081 0.000 2.689 79 D HA -0.195 4.448 4.640 0.005 0.000 0.237 79 D C 1.152 177.421 176.300 -0.052 0.000 1.148 79 D CA 1.550 55.525 54.000 -0.043 0.000 0.656 79 D CB -1.094 39.679 40.800 -0.045 0.000 1.050 79 D HN 1.184 nan 8.370 nan 0.000 0.426 80 G N -1.159 107.614 108.800 -0.045 0.000 2.199 80 G HA2 -0.322 3.641 3.960 0.005 0.000 0.254 80 G HA3 -0.322 3.641 3.960 0.005 0.000 0.254 80 G C 0.047 174.896 174.900 -0.086 0.000 0.982 80 G CA 0.399 45.467 45.100 -0.053 0.000 0.632 80 G HN 0.400 nan 8.290 nan 0.000 0.529 81 E N 1.249 121.378 120.200 -0.118 0.000 2.166 81 E HA 0.449 4.802 4.350 0.005 0.000 0.275 81 E C 0.109 176.595 176.600 -0.190 0.000 0.941 81 E CA -0.273 56.042 56.400 -0.142 0.000 0.784 81 E CB 1.199 30.810 29.700 -0.148 0.000 1.115 81 E HN 0.143 nan 8.360 nan 0.000 0.399 82 T N 1.759 116.211 114.554 -0.169 0.000 2.871 82 T HA 0.070 4.423 4.350 0.005 0.000 0.296 82 T C 1.292 175.846 174.700 -0.243 0.000 0.998 82 T CA 0.125 62.107 62.100 -0.196 0.000 1.162 82 T CB 0.187 68.968 68.868 -0.145 0.000 0.947 82 T HN 0.384 nan 8.240 nan 0.000 0.536 83 V N 0.864 120.577 119.914 -0.336 0.000 3.548 83 V HA 0.574 4.697 4.120 0.005 0.000 0.279 83 V C 0.028 176.017 176.094 -0.174 0.000 1.446 83 V CA -0.246 61.801 62.300 -0.421 0.000 1.023 83 V CB -0.211 30.954 31.823 -1.098 0.000 0.820 83 V HN 0.810 nan 8.190 nan 0.000 0.438 84 M N 0.593 120.119 119.600 -0.124 0.000 2.449 84 M HA 0.716 5.199 4.480 0.005 0.000 0.291 84 M C -2.352 173.886 176.300 -0.103 0.000 1.148 84 M CA 0.072 55.371 55.300 -0.000 0.000 0.925 84 M CB 2.157 34.870 32.600 0.187 0.000 1.767 84 M HN 0.296 nan 8.290 nan 0.000 0.503 85 A N 2.274 125.050 122.820 -0.073 0.000 2.491 85 A HA 0.726 5.049 4.320 0.005 0.000 0.293 85 A C 0.280 177.867 177.584 0.004 0.000 1.047 85 A CA 0.378 52.343 52.037 -0.120 0.000 0.735 85 A CB 1.153 20.079 19.000 -0.124 0.000 1.281 85 A HN 2.013 nan 8.150 nan 0.000 0.398 86 G N 1.489 110.281 108.800 -0.014 0.000 2.194 86 G HA2 -0.058 3.906 3.960 0.005 0.000 0.236 86 G HA3 -0.058 3.906 3.960 0.005 0.000 0.236 86 G C 0.156 175.032 174.900 -0.041 0.000 0.987 86 G CA 0.940 46.054 45.100 0.023 0.000 0.635 86 G HN 2.024 nan 8.290 nan 0.000 0.520 87 R N -1.937 118.490 120.500 -0.122 0.000 2.756 87 R HA 0.696 5.039 4.340 0.005 0.000 0.273 87 R C -1.119 175.011 176.300 -0.283 0.000 1.030 87 R CA -1.222 54.799 56.100 -0.133 0.000 0.887 87 R CB 0.528 30.825 30.300 -0.004 0.000 1.274 87 R HN 0.151 nan 8.270 nan 0.000 0.461 88 Y N 0.540 120.774 120.300 -0.110 0.000 2.376 88 Y HA 0.513 5.065 4.550 0.004 0.000 0.325 88 Y C -1.903 173.943 175.900 -0.091 0.000 1.199 88 Y CA -2.133 55.821 58.100 -0.243 0.000 1.206 88 Y CB 1.304 39.487 38.460 -0.463 0.000 1.229 88 Y HN 0.423 nan 8.280 nan 0.000 0.480 89 P HA 0.172 nan 4.420 nan 0.000 0.281 89 P C -0.995 176.373 177.300 0.113 0.000 1.249 89 P CA -0.725 62.404 63.100 0.049 0.000 0.810 89 P CB 1.284 32.905 31.700 -0.131 0.000 1.008 90 K N 1.357 121.765 120.400 0.014 0.000 2.276 90 K HA 0.095 4.418 4.320 0.005 0.000 0.259 90 K C 1.686 178.266 176.600 -0.034 0.000 1.001 90 K CA -0.092 56.198 56.287 0.006 0.000 0.927 90 K CB -0.057 32.421 32.500 -0.036 0.000 0.969 90 K HN 0.351 nan 8.250 nan 0.000 0.490 91 R N 1.186 121.670 120.500 -0.026 0.000 2.105 91 R HA -0.177 4.166 4.340 0.005 0.000 0.239 91 R C 1.542 177.781 176.300 -0.102 0.000 1.135 91 R CA 1.764 57.832 56.100 -0.053 0.000 0.967 91 R CB -0.175 30.070 30.300 -0.092 0.000 0.861 91 R HN 0.681 nan 8.270 nan 0.000 0.442 92 A N 0.753 123.501 122.820 -0.119 0.000 2.019 92 A HA -0.163 4.160 4.320 0.005 0.000 0.219 92 A C 1.798 179.263 177.584 -0.198 0.000 1.164 92 A CA 1.365 53.323 52.037 -0.131 0.000 0.644 92 A CB -0.249 18.686 19.000 -0.108 0.000 0.805 92 A HN 0.465 nan 8.150 nan 0.000 0.449 93 E N -0.101 119.927 120.200 -0.287 0.000 2.046 93 E HA -0.101 4.252 4.350 0.005 0.000 0.190 93 E C 1.928 178.005 176.600 -0.872 0.000 0.982 93 E CA 0.962 57.024 56.400 -0.564 0.000 0.800 93 E CB -0.318 29.033 29.700 -0.581 0.000 0.756 93 E HN 0.610 nan 8.360 nan 0.000 0.449 94 L N 1.018 121.893 121.223 -0.581 0.000 1.997 94 L HA -0.296 4.047 4.340 0.005 0.000 0.216 94 L C 2.668 179.561 176.870 0.039 0.000 1.074 94 L CA 1.462 56.178 54.840 -0.207 0.000 0.763 94 L CB -0.657 41.454 42.059 0.087 0.000 0.890 94 L HN 0.164 nan 8.230 nan 0.000 0.434 95 A N -0.049 122.767 122.820 -0.008 0.000 1.883 95 A HA -0.274 4.049 4.320 0.005 0.000 0.217 95 A C 2.424 180.048 177.584 0.067 0.000 1.186 95 A CA 2.063 54.138 52.037 0.062 0.000 0.624 95 A CB -0.664 18.329 19.000 -0.012 0.000 0.822 95 A HN 0.418 nan 8.150 nan 0.000 0.444 96 R N -1.531 118.941 120.500 -0.047 0.000 2.081 96 R HA -0.187 4.156 4.340 0.005 0.000 0.235 96 R C 1.897 178.268 176.300 0.117 0.000 1.131 96 R CA 1.866 57.962 56.100 -0.007 0.000 0.960 96 R CB -0.346 29.912 30.300 -0.070 0.000 0.856 96 R HN 0.654 nan 8.270 nan 0.000 0.436 97 W N -0.209 121.079 121.300 -0.020 0.000 2.374 97 W HA -0.104 4.558 4.660 0.003 0.000 0.288 97 W C 1.504 177.910 176.519 -0.190 0.000 1.218 97 W CA 0.659 57.910 57.345 -0.158 0.000 1.245 97 W CB -0.675 28.596 29.460 -0.315 0.000 1.126 97 W HN 0.102 nan 8.180 nan 0.000 0.545 98 F N 0.101 120.203 119.950 0.254 0.000 2.727 98 F HA 0.334 4.864 4.527 0.006 0.000 0.302 98 F C 1.937 177.799 175.800 0.103 0.000 1.097 98 F CA 0.458 58.556 58.000 0.163 0.000 1.330 98 F CB -0.492 38.593 39.000 0.141 0.000 1.084 98 F HN -0.014 nan 8.300 nan 0.000 0.578 99 G N 1.521 110.457 108.800 0.227 0.000 2.321 99 G HA2 -0.288 3.675 3.960 0.005 0.000 0.287 99 G HA3 -0.288 3.675 3.960 0.005 0.000 0.287 99 G C 0.153 175.127 174.900 0.124 0.000 1.018 99 G CA -0.012 45.175 45.100 0.145 0.000 0.855 99 G HN 0.152 nan 8.290 nan 0.000 0.507 100 I N 0.563 121.213 120.570 0.133 0.000 2.353 100 I HA 0.319 4.492 4.170 0.005 0.000 0.293 100 I C -1.707 174.438 176.117 0.048 0.000 0.992 100 I CA -3.101 58.252 61.300 0.088 0.000 1.268 100 I CB 1.026 39.080 38.000 0.090 0.000 1.387 100 I HN -0.140 nan 8.210 nan 0.000 0.478 101 P HA 0.186 nan 4.420 nan 0.000 0.269 101 P C 1.252 178.544 177.300 -0.014 0.000 1.209 101 P CA -0.289 62.816 63.100 0.008 0.000 0.776 101 P CB 0.848 32.553 31.700 0.008 0.000 0.876 102 L N 1.622 122.825 121.223 -0.034 0.000 2.021 102 L HA -0.241 4.102 4.340 0.005 0.000 0.215 102 L C 1.794 178.608 176.870 -0.094 0.000 1.074 102 L CA 2.116 56.913 54.840 -0.072 0.000 0.760 102 L CB -0.916 41.100 42.059 -0.073 0.000 0.889 102 L HN 0.497 nan 8.230 nan 0.000 0.433 103 D N -0.367 119.997 120.400 -0.061 0.000 2.392 103 D HA -0.157 4.486 4.640 0.005 0.000 0.228 103 D C 1.530 177.812 176.300 -0.030 0.000 1.003 103 D CA 0.827 54.793 54.000 -0.056 0.000 0.917 103 D CB -0.174 40.608 40.800 -0.030 0.000 0.890 103 D HN 0.311 nan 8.370 nan 0.000 0.532 104 K N 0.162 120.551 120.400 -0.017 0.000 2.352 104 K HA 0.085 4.408 4.320 0.005 0.000 0.194 104 K C 1.205 177.856 176.600 0.084 0.000 1.038 104 K CA 0.493 56.802 56.287 0.036 0.000 1.023 104 K CB 1.369 33.891 32.500 0.035 0.000 0.840 104 K HN 0.254 nan 8.250 nan 0.000 0.519 105 V N -3.015 116.881 119.914 -0.030 0.000 2.915 105 V HA 0.470 4.593 4.120 0.005 0.000 0.364 105 V C 0.565 176.189 176.094 -0.783 0.000 1.354 105 V CA -0.044 62.205 62.300 -0.085 0.000 1.213 105 V CB -0.051 31.755 31.823 -0.028 0.000 1.268 105 V HN 0.299 nan 8.190 nan 0.000 0.557 106 G N 1.188 109.491 108.800 -0.828 0.000 2.179 106 G HA2 -0.236 3.727 3.960 0.005 0.000 0.257 106 G HA3 -0.236 3.727 3.960 0.005 0.000 0.257 106 G C -0.259 174.247 174.900 -0.656 0.000 1.010 106 G CA 0.862 45.285 45.100 -1.128 0.000 0.736 106 G HN 0.702 nan 8.290 nan 0.000 0.513 107 L N -0.772 120.202 121.223 -0.414 0.000 2.333 107 L HA 0.909 5.252 4.340 0.005 0.000 0.269 107 L C 0.596 177.367 176.870 -0.166 0.000 1.010 107 L CA -0.650 54.029 54.840 -0.269 0.000 0.818 107 L CB 1.972 43.890 42.059 -0.235 0.000 1.306 107 L HN 0.267 nan 8.230 nan 0.000 0.430 108 A N 0.000 122.745 122.820 -0.126 0.000 2.254 108 A HA 0.000 4.323 4.320 0.005 0.000 0.244 108 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 108 A CB 0.000 18.958 19.000 -0.069 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486