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 2a8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAcTATQQTA AYKTLVSILS ESSFSQcSKD SGYSMLTATA LPTNAQYKLM DATA SEQUENCE cASTAcNTMI KKIVALNPPD cDLTVPTSGL VLDVYTYANG FSSKcASL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 A N 0.398 123.219 122.820 0.003 0.000 2.540 2 A HA 0.474 4.796 4.320 0.003 0.000 0.239 2 A C 0.974 178.553 177.584 -0.008 0.000 1.061 2 A CA -0.376 51.662 52.037 0.002 0.000 0.758 2 A CB -0.836 18.167 19.000 0.004 0.000 0.991 2 A HN 1.128 nan 8.150 nan 0.000 0.502 3 c N 2.484 121.076 118.600 -0.014 0.000 2.611 3 c HA 0.379 4.951 4.570 0.003 0.000 0.416 3 c C 1.738 175.808 174.090 -0.034 0.000 1.366 3 c CA 0.219 56.528 56.329 -0.033 0.000 1.761 3 c CB -0.928 41.548 42.510 -0.056 0.000 2.619 3 c HN 0.996 nan 8.230 nan 0.000 0.606 4 T N 0.801 115.332 114.554 -0.039 0.000 2.766 4 T HA 0.389 4.740 4.350 0.003 0.000 0.295 4 T C 1.195 175.868 174.700 -0.045 0.000 1.024 4 T CA -0.019 62.061 62.100 -0.033 0.000 1.018 4 T CB 0.769 69.619 68.868 -0.030 0.000 1.002 4 T HN 0.822 nan 8.240 nan 0.000 0.532 5 A N 0.973 123.776 122.820 -0.029 0.000 1.908 5 A HA -0.059 4.263 4.320 0.003 0.000 0.218 5 A C 2.532 180.088 177.584 -0.047 0.000 1.181 5 A CA 2.288 54.310 52.037 -0.026 0.000 0.627 5 A CB -1.813 17.184 19.000 -0.006 0.000 0.818 5 A HN 0.926 nan 8.150 nan 0.000 0.445 6 T N -0.189 114.340 114.554 -0.042 0.000 2.821 6 T HA -0.144 4.208 4.350 0.003 0.000 0.267 6 T C 2.063 176.716 174.700 -0.078 0.000 1.046 6 T CA 1.649 63.720 62.100 -0.048 0.000 1.139 6 T CB -0.230 68.618 68.868 -0.032 0.000 0.871 6 T HN 0.628 nan 8.240 nan 0.000 0.454 7 Q N 0.657 120.404 119.800 -0.087 0.000 2.124 7 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 7 Q C 2.560 178.440 176.000 -0.201 0.000 0.977 7 Q CA 1.259 56.997 55.803 -0.108 0.000 0.850 7 Q CB -0.167 28.523 28.738 -0.081 0.000 0.901 7 Q HN 0.607 nan 8.270 nan 0.000 0.429 8 Q N -0.296 119.352 119.800 -0.253 0.000 2.030 8 Q HA -0.164 4.178 4.340 0.003 0.000 0.204 8 Q C 2.170 177.641 176.000 -0.882 0.000 0.986 8 Q CA 1.964 57.443 55.803 -0.540 0.000 0.843 8 Q CB -0.152 28.373 28.738 -0.355 0.000 0.904 8 Q HN 0.341 nan 8.270 nan 0.000 0.420 9 T N 0.832 115.137 114.554 -0.415 0.000 2.746 9 T HA -0.183 4.169 4.350 0.003 0.000 0.267 9 T C 1.901 176.513 174.700 -0.148 0.000 1.039 9 T CA 1.232 63.221 62.100 -0.186 0.000 1.142 9 T CB -0.393 68.467 68.868 -0.014 0.000 0.866 9 T HN 0.420 nan 8.240 nan 0.000 0.444 10 A N 1.537 124.273 122.820 -0.139 0.000 1.908 10 A HA 0.096 4.418 4.320 0.003 0.000 0.218 10 A C 2.664 180.200 177.584 -0.081 0.000 1.181 10 A CA 1.924 53.914 52.037 -0.078 0.000 0.627 10 A CB -1.147 17.818 19.000 -0.058 0.000 0.818 10 A HN 0.520 nan 8.150 nan 0.000 0.445 11 A N -1.191 121.527 122.820 -0.170 0.000 1.933 11 A HA -0.068 4.254 4.320 0.003 0.000 0.218 11 A C 2.054 179.628 177.584 -0.016 0.000 1.175 11 A CA 1.636 53.603 52.037 -0.116 0.000 0.628 11 A CB -0.783 18.110 19.000 -0.178 0.000 0.814 11 A HN 0.582 nan 8.150 nan 0.000 0.444 12 Y N 0.397 120.697 120.300 -0.000 0.000 2.242 12 Y HA -0.109 4.443 4.550 0.002 0.000 0.291 12 Y C 2.248 178.138 175.900 -0.017 0.000 1.137 12 Y CA 1.025 59.117 58.100 -0.013 0.000 1.181 12 Y CB -0.661 37.790 38.460 -0.015 0.000 0.989 12 Y HN 0.309 nan 8.280 nan 0.000 0.527 13 K N -0.585 119.885 120.400 0.117 0.000 2.057 13 K HA -0.132 4.190 4.320 0.003 0.000 0.207 13 K C 2.033 178.658 176.600 0.042 0.000 1.049 13 K CA 1.839 58.163 56.287 0.061 0.000 0.931 13 K CB -0.457 32.065 32.500 0.037 0.000 0.714 13 K HN 0.217 nan 8.250 nan 0.000 0.440 14 T N 2.037 116.616 114.554 0.041 0.000 2.746 14 T HA -0.100 4.251 4.350 0.003 0.000 0.267 14 T C 1.860 176.579 174.700 0.032 0.000 1.039 14 T CA 1.084 63.206 62.100 0.037 0.000 1.142 14 T CB -0.179 68.716 68.868 0.046 0.000 0.866 14 T HN 0.111 nan 8.240 nan 0.000 0.444 15 L N 0.673 121.923 121.223 0.045 0.000 2.046 15 L HA -0.053 4.288 4.340 0.003 0.000 0.208 15 L C 2.718 179.551 176.870 -0.062 0.000 1.077 15 L CA 0.761 55.603 54.840 0.003 0.000 0.747 15 L CB -0.732 41.350 42.059 0.039 0.000 0.896 15 L HN 0.152 nan 8.230 nan 0.000 0.432 16 V N -0.851 119.047 119.914 -0.027 0.000 2.287 16 V HA -0.309 3.813 4.120 0.003 0.000 0.248 16 V C 2.549 178.605 176.094 -0.063 0.000 1.053 16 V CA 2.483 64.751 62.300 -0.054 0.000 1.027 16 V CB 0.050 31.859 31.823 -0.024 0.000 0.646 16 V HN 0.461 nan 8.190 nan 0.000 0.447 17 S N -0.043 115.638 115.700 -0.032 0.000 2.356 17 S HA -0.166 4.305 4.470 0.003 0.000 0.223 17 S C 1.789 176.367 174.600 -0.037 0.000 1.032 17 S CA 1.979 60.164 58.200 -0.024 0.000 1.005 17 S CB -0.464 62.735 63.200 -0.002 0.000 0.867 17 S HN 0.595 nan 8.310 nan 0.000 0.449 18 I N 1.609 122.154 120.570 -0.042 0.000 2.439 18 I HA 0.003 4.175 4.170 0.003 0.000 0.251 18 I C 1.708 177.735 176.117 -0.151 0.000 1.139 18 I CA 0.910 62.193 61.300 -0.028 0.000 1.438 18 I CB -0.298 37.729 38.000 0.046 0.000 1.085 18 I HN 0.214 nan 8.210 nan 0.000 0.427 19 L N -0.116 120.908 121.223 -0.331 0.000 2.275 19 L HA -0.135 4.207 4.340 0.003 0.000 0.215 19 L C 2.304 179.039 176.870 -0.226 0.000 1.119 19 L CA 1.289 55.810 54.840 -0.530 0.000 0.790 19 L CB -0.655 41.115 42.059 -0.482 0.000 0.919 19 L HN 0.401 nan 8.230 nan 0.000 0.443 20 S N -1.827 113.802 115.700 -0.119 0.000 2.603 20 S HA 0.044 4.516 4.470 0.003 0.000 0.220 20 S C 0.670 175.264 174.600 -0.010 0.000 0.967 20 S CA -0.174 57.995 58.200 -0.052 0.000 0.920 20 S CB -0.124 63.052 63.200 -0.039 0.000 0.773 20 S HN 0.211 nan 8.310 nan 0.000 0.529 21 E N 2.204 122.413 120.200 0.015 0.000 2.249 21 E HA 0.227 4.579 4.350 0.003 0.000 0.280 21 E C 1.010 177.661 176.600 0.084 0.000 1.016 21 E CA 0.177 56.608 56.400 0.052 0.000 0.830 21 E CB 1.708 31.451 29.700 0.072 0.000 1.081 21 E HN 0.447 nan 8.360 nan 0.000 0.395 22 S N 1.781 117.517 115.700 0.061 0.000 2.400 22 S HA -0.215 4.256 4.470 0.003 0.000 0.232 22 S C 1.771 176.418 174.600 0.078 0.000 1.025 22 S CA 1.653 59.891 58.200 0.063 0.000 0.993 22 S CB -0.256 62.967 63.200 0.039 0.000 0.808 22 S HN 0.471 nan 8.310 nan 0.000 0.478 23 S N 0.736 116.481 115.700 0.075 0.000 2.447 23 S HA -0.038 4.434 4.470 0.003 0.000 0.233 23 S C 1.427 176.071 174.600 0.073 0.000 1.006 23 S CA 0.660 58.894 58.200 0.057 0.000 0.957 23 S CB -0.987 62.236 63.200 0.039 0.000 0.773 23 S HN 0.511 nan 8.310 nan 0.000 0.507 24 F N 3.812 123.761 119.950 -0.002 0.000 2.046 24 F HA -0.184 4.344 4.527 0.003 0.000 0.297 24 F C 2.811 178.611 175.800 0.001 0.000 1.123 24 F CA 2.051 60.052 58.000 0.001 0.000 1.199 24 F CB -0.724 38.275 39.000 -0.001 0.000 0.972 24 F HN 0.369 nan 8.300 nan 0.000 0.474 25 S N -0.799 115.012 115.700 0.185 0.000 2.402 25 S HA -0.231 4.241 4.470 0.003 0.000 0.229 25 S C 1.899 176.490 174.600 -0.016 0.000 1.021 25 S CA 1.044 59.290 58.200 0.078 0.000 0.974 25 S CB -0.669 62.607 63.200 0.127 0.000 0.800 25 S HN 0.516 nan 8.310 nan 0.000 0.484 26 Q N 1.020 120.819 119.800 -0.002 0.000 2.119 26 Q HA -0.042 4.300 4.340 0.003 0.000 0.201 26 Q C 2.347 178.319 176.000 -0.046 0.000 0.972 26 Q CA 1.655 57.450 55.803 -0.015 0.000 0.847 26 Q CB -1.197 27.543 28.738 0.002 0.000 0.903 26 Q HN 0.687 nan 8.270 nan 0.000 0.433 27 c N -0.577 117.969 118.600 -0.089 0.000 2.429 27 c HA -0.108 4.464 4.570 0.003 0.000 0.277 27 c C 2.655 176.675 174.090 -0.116 0.000 1.262 27 c CA 1.392 57.656 56.329 -0.107 0.000 1.733 27 c CB -1.148 41.264 42.510 -0.162 0.000 2.010 27 c HN 0.607 nan 8.230 nan 0.000 0.483 28 S N 0.236 115.819 115.700 -0.196 0.000 2.370 28 S HA -0.223 4.249 4.470 0.003 0.000 0.226 28 S C 1.918 176.476 174.600 -0.071 0.000 1.033 28 S CA 1.891 59.995 58.200 -0.160 0.000 1.011 28 S CB -0.443 62.634 63.200 -0.205 0.000 0.852 28 S HN 0.770 nan 8.310 nan 0.000 0.457 29 K N 0.890 121.258 120.400 -0.053 0.000 2.026 29 K HA -0.141 4.181 4.320 0.003 0.000 0.208 29 K C 1.406 177.998 176.600 -0.012 0.000 1.048 29 K CA 1.618 57.891 56.287 -0.024 0.000 0.929 29 K CB -0.116 32.375 32.500 -0.015 0.000 0.713 29 K HN 0.156 nan 8.250 nan 0.000 0.439 30 D N -0.326 120.067 120.400 -0.012 0.000 2.144 30 D HA -0.114 4.527 4.640 0.003 0.000 0.200 30 D C 1.861 178.167 176.300 0.010 0.000 0.978 30 D CA 1.659 55.660 54.000 0.001 0.000 0.833 30 D CB 0.058 40.860 40.800 0.004 0.000 0.961 30 D HN 0.338 nan 8.370 nan 0.000 0.470 31 S N -1.993 113.714 115.700 0.012 0.000 2.505 31 S HA 0.345 4.817 4.470 0.003 0.000 0.216 31 S C 1.786 176.413 174.600 0.044 0.000 1.018 31 S CA 0.689 58.908 58.200 0.032 0.000 0.911 31 S CB 1.059 64.287 63.200 0.046 0.000 0.818 31 S HN 0.267 nan 8.310 nan 0.000 0.497 32 G N 0.378 109.195 108.800 0.029 0.000 2.179 32 G HA2 -0.304 3.658 3.960 0.003 0.000 0.260 32 G HA3 -0.304 3.658 3.960 0.003 0.000 0.260 32 G C -0.186 174.745 174.900 0.052 0.000 0.977 32 G CA 0.447 45.565 45.100 0.031 0.000 0.641 32 G HN 0.713 nan 8.290 nan 0.000 0.533 33 Y N 1.462 121.717 120.300 -0.076 0.000 2.328 33 Y HA 0.647 5.198 4.550 0.002 0.000 0.337 33 Y C -0.040 175.783 175.900 -0.128 0.000 0.966 33 Y CA -0.663 57.383 58.100 -0.089 0.000 1.136 33 Y CB 1.981 40.383 38.460 -0.097 0.000 1.170 33 Y HN 0.295 nan 8.280 nan 0.000 0.470 34 S N 7.546 122.834 115.700 -0.687 0.000 2.596 34 S HA 0.244 4.716 4.470 0.003 0.000 0.318 34 S C 0.821 175.066 174.600 -0.591 0.000 1.097 34 S CA -0.848 57.049 58.200 -0.504 0.000 1.080 34 S CB 0.428 63.481 63.200 -0.246 0.000 0.991 34 S HN 0.924 nan 8.310 nan 0.000 0.471 35 M N 4.223 123.647 119.600 -0.293 0.000 2.549 35 M HA 0.058 4.540 4.480 0.003 0.000 0.260 35 M C 1.197 177.500 176.300 0.005 0.000 1.076 35 M CA 1.215 56.451 55.300 -0.107 0.000 1.090 35 M CB -0.473 32.182 32.600 0.091 0.000 1.418 35 M HN 0.585 nan 8.290 nan 0.000 0.486 36 L N 1.850 123.149 121.223 0.126 0.000 2.056 36 L HA -0.068 4.274 4.340 0.003 0.000 0.207 36 L C 2.344 179.204 176.870 -0.017 0.000 1.078 36 L CA 2.375 57.265 54.840 0.085 0.000 0.749 36 L CB -0.385 41.765 42.059 0.151 0.000 0.901 36 L HN 0.639 nan 8.230 nan 0.000 0.433 37 T N -3.942 110.566 114.554 -0.077 0.000 2.959 37 T HA 0.452 4.803 4.350 0.003 0.000 0.254 37 T C 0.867 175.491 174.700 -0.127 0.000 1.003 37 T CA 0.170 62.217 62.100 -0.087 0.000 0.950 37 T CB -0.363 68.462 68.868 -0.071 0.000 1.090 37 T HN 0.268 nan 8.240 nan 0.000 0.503 38 A N 2.364 125.045 122.820 -0.232 0.000 2.498 38 A HA 0.476 4.797 4.320 0.003 0.000 0.239 38 A C 1.353 178.890 177.584 -0.078 0.000 1.068 38 A CA 0.351 52.259 52.037 -0.215 0.000 0.766 38 A CB 0.042 18.752 19.000 -0.483 0.000 1.003 38 A HN 0.556 nan 8.150 nan 0.000 0.497 39 T N -1.255 113.285 114.554 -0.023 0.000 3.134 39 T HA 0.584 4.936 4.350 0.003 0.000 0.260 39 T C 0.254 174.976 174.700 0.036 0.000 1.027 39 T CA 0.451 62.554 62.100 0.005 0.000 0.913 39 T CB -0.263 68.605 68.868 0.001 0.000 1.046 39 T HN 1.524 nan 8.240 nan 0.000 0.553 40 A N 0.878 123.742 122.820 0.074 0.000 2.566 40 A HA 0.769 5.091 4.320 0.003 0.000 0.292 40 A C -0.607 177.084 177.584 0.178 0.000 1.112 40 A CA -1.075 51.023 52.037 0.102 0.000 0.707 40 A CB 0.939 19.993 19.000 0.089 0.000 1.302 40 A HN 0.359 nan 8.150 nan 0.000 0.409 41 L N 0.901 122.193 121.223 0.116 0.000 2.473 41 L HA 0.271 4.613 4.340 0.003 0.000 0.268 41 L C -1.987 174.846 176.870 -0.062 0.000 1.215 41 L CA -1.468 53.409 54.840 0.063 0.000 0.823 41 L CB -0.002 42.105 42.059 0.080 0.000 1.099 41 L HN 0.416 nan 8.230 nan 0.000 0.483 42 P HA 0.058 nan 4.420 nan 0.000 0.269 42 P C -0.428 176.754 177.300 -0.196 0.000 1.209 42 P CA -0.343 62.355 63.100 -0.670 0.000 0.776 42 P CB 0.459 31.404 31.700 -1.258 0.000 0.876 43 T N -0.745 113.756 114.554 -0.088 0.000 2.754 43 T HA 0.122 4.473 4.350 0.003 0.000 0.286 43 T C 1.262 176.022 174.700 0.100 0.000 0.997 43 T CA -0.392 61.725 62.100 0.029 0.000 0.982 43 T CB 0.229 69.115 68.868 0.030 0.000 1.027 43 T HN 0.168 nan 8.240 nan 0.000 0.529 44 N N 0.619 119.390 118.700 0.118 0.000 2.166 44 N HA -0.061 4.681 4.740 0.003 0.000 0.186 44 N C 2.197 177.764 175.510 0.095 0.000 1.019 44 N CA 1.468 54.594 53.050 0.128 0.000 0.856 44 N CB -1.096 37.423 38.487 0.053 0.000 0.993 44 N HN 0.801 nan 8.380 nan 0.000 0.426 45 A N 1.103 123.955 122.820 0.054 0.000 1.865 45 A HA -0.215 4.106 4.320 0.003 0.000 0.217 45 A C 2.166 179.769 177.584 0.033 0.000 1.191 45 A CA 1.549 53.608 52.037 0.036 0.000 0.623 45 A CB -0.734 18.282 19.000 0.026 0.000 0.826 45 A HN 0.349 nan 8.150 nan 0.000 0.444 46 Q N -1.775 118.030 119.800 0.008 0.000 2.061 46 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 46 Q C 1.996 177.967 176.000 -0.049 0.000 0.984 46 Q CA 1.978 57.758 55.803 -0.038 0.000 0.846 46 Q CB -0.354 28.324 28.738 -0.099 0.000 0.902 46 Q HN 0.837 nan 8.270 nan 0.000 0.421 47 Y N 0.977 121.247 120.300 -0.051 0.000 2.181 47 Y HA -0.242 4.310 4.550 0.002 0.000 0.288 47 Y C 2.250 178.111 175.900 -0.064 0.000 1.146 47 Y CA 1.135 59.196 58.100 -0.066 0.000 1.164 47 Y CB 0.136 38.527 38.460 -0.116 0.000 0.982 47 Y HN 0.027 nan 8.280 nan 0.000 0.515 48 K N 0.024 120.487 120.400 0.105 0.000 2.074 48 K HA -0.220 4.102 4.320 0.003 0.000 0.209 48 K C 1.858 178.484 176.600 0.043 0.000 1.048 48 K CA 1.667 57.979 56.287 0.042 0.000 0.926 48 K CB -0.383 32.132 32.500 0.025 0.000 0.713 48 K HN 0.351 nan 8.250 nan 0.000 0.444 49 L N 0.213 121.464 121.223 0.047 0.000 2.109 49 L HA -0.112 4.229 4.340 0.003 0.000 0.207 49 L C 2.535 179.448 176.870 0.071 0.000 1.086 49 L CA 0.923 55.791 54.840 0.045 0.000 0.760 49 L CB -0.325 41.754 42.059 0.034 0.000 0.910 49 L HN 0.222 nan 8.230 nan 0.000 0.437 50 M N -0.887 118.774 119.600 0.101 0.000 2.086 50 M HA -0.241 4.241 4.480 0.003 0.000 0.261 50 M C 2.515 178.989 176.300 0.290 0.000 1.067 50 M CA 1.605 57.017 55.300 0.186 0.000 1.116 50 M CB -0.628 32.126 32.600 0.257 0.000 1.348 50 M HN 0.383 nan 8.290 nan 0.000 0.407 51 c N 0.150 118.873 118.600 0.204 0.000 2.422 51 c HA -0.099 4.473 4.570 0.003 0.000 0.279 51 c C 2.978 177.123 174.090 0.092 0.000 1.305 51 c CA 1.060 57.442 56.329 0.088 0.000 1.757 51 c CB -1.400 41.041 42.510 -0.114 0.000 1.962 51 c HN 0.641 nan 8.230 nan 0.000 0.499 52 A N -0.390 122.471 122.820 0.069 0.000 2.016 52 A HA 0.046 4.367 4.320 0.003 0.000 0.217 52 A C 1.481 179.099 177.584 0.056 0.000 1.162 52 A CA 0.965 53.031 52.037 0.048 0.000 0.662 52 A CB -0.410 18.608 19.000 0.030 0.000 0.812 52 A HN 0.485 nan 8.150 nan 0.000 0.450 53 S N -0.029 115.714 115.700 0.072 0.000 2.510 53 S HA 0.205 4.677 4.470 0.003 0.000 0.279 53 S C 1.236 175.865 174.600 0.049 0.000 1.284 53 S CA 0.298 58.530 58.200 0.052 0.000 1.059 53 S CB 0.428 63.656 63.200 0.047 0.000 0.901 53 S HN 0.431 nan 8.310 nan 0.000 0.491 54 T N 5.586 120.159 114.554 0.032 0.000 2.684 54 T HA -0.123 4.229 4.350 0.003 0.000 0.267 54 T C 2.137 176.845 174.700 0.014 0.000 1.036 54 T CA 1.726 63.841 62.100 0.025 0.000 1.148 54 T CB -0.655 68.224 68.868 0.018 0.000 0.863 54 T HN 0.827 nan 8.240 nan 0.000 0.436 55 A N 0.667 123.491 122.820 0.008 0.000 1.883 55 A HA -0.168 4.154 4.320 0.003 0.000 0.217 55 A C 2.721 180.289 177.584 -0.027 0.000 1.186 55 A CA 1.835 53.869 52.037 -0.005 0.000 0.624 55 A CB -1.342 17.653 19.000 -0.009 0.000 0.822 55 A HN 0.658 nan 8.150 nan 0.000 0.444 56 c N -0.808 117.775 118.600 -0.027 0.000 2.440 56 c HA -0.058 4.513 4.570 0.003 0.000 0.278 56 c C 2.610 176.613 174.090 -0.144 0.000 1.295 56 c CA 1.046 57.327 56.329 -0.079 0.000 1.738 56 c CB -1.797 40.705 42.510 -0.012 0.000 1.987 56 c HN 0.707 nan 8.230 nan 0.000 0.492 57 N N 0.812 119.491 118.700 -0.035 0.000 2.104 57 N HA -0.123 4.619 4.740 0.003 0.000 0.190 57 N C 1.720 177.188 175.510 -0.069 0.000 1.024 57 N CA 1.976 55.011 53.050 -0.025 0.000 0.853 57 N CB -0.469 38.059 38.487 0.068 0.000 1.008 57 N HN 0.443 nan 8.380 nan 0.000 0.424 58 T N 0.713 115.243 114.554 -0.039 0.000 2.746 58 T HA -0.137 4.215 4.350 0.003 0.000 0.267 58 T C 1.812 176.488 174.700 -0.041 0.000 1.039 58 T CA 0.961 63.045 62.100 -0.028 0.000 1.142 58 T CB -0.206 68.658 68.868 -0.005 0.000 0.866 58 T HN 0.270 nan 8.240 nan 0.000 0.444 59 M N 0.636 120.202 119.600 -0.056 0.000 2.086 59 M HA -0.092 4.390 4.480 0.003 0.000 0.261 59 M C 1.936 178.187 176.300 -0.081 0.000 1.067 59 M CA 1.708 56.990 55.300 -0.030 0.000 1.116 59 M CB -0.247 32.340 32.600 -0.021 0.000 1.348 59 M HN 0.119 nan 8.290 nan 0.000 0.407 60 I N 0.775 121.210 120.570 -0.226 0.000 2.179 60 I HA -0.313 3.859 4.170 0.003 0.000 0.242 60 I C 2.411 178.428 176.117 -0.166 0.000 1.088 60 I CA 1.556 62.667 61.300 -0.316 0.000 1.357 60 I CB -1.432 36.117 38.000 -0.752 0.000 1.051 60 I HN 0.470 nan 8.210 nan 0.000 0.409 61 K N 1.534 121.864 120.400 -0.116 0.000 2.063 61 K HA -0.224 4.098 4.320 0.003 0.000 0.208 61 K C 2.079 178.658 176.600 -0.035 0.000 1.048 61 K CA 1.632 57.885 56.287 -0.056 0.000 0.928 61 K CB 0.032 32.513 32.500 -0.031 0.000 0.713 61 K HN 0.261 nan 8.250 nan 0.000 0.442 62 K N 0.360 120.745 120.400 -0.025 0.000 2.057 62 K HA -0.075 4.247 4.320 0.003 0.000 0.206 62 K C 2.162 178.766 176.600 0.007 0.000 1.050 62 K CA 1.480 57.766 56.287 -0.001 0.000 0.935 62 K CB -0.126 32.383 32.500 0.015 0.000 0.715 62 K HN 0.193 nan 8.250 nan 0.000 0.439 63 I N 0.724 121.297 120.570 0.006 0.000 2.226 63 I HA -0.282 3.890 4.170 0.003 0.000 0.245 63 I C 2.208 178.329 176.117 0.006 0.000 1.100 63 I CA 1.042 62.357 61.300 0.025 0.000 1.374 63 I CB -0.363 37.666 38.000 0.048 0.000 1.057 63 I HN -0.076 nan 8.210 nan 0.000 0.413 64 V N 1.209 121.105 119.914 -0.031 0.000 2.332 64 V HA -0.326 3.796 4.120 0.003 0.000 0.248 64 V C 2.696 178.784 176.094 -0.010 0.000 1.055 64 V CA 2.103 64.373 62.300 -0.050 0.000 1.038 64 V CB -1.039 30.740 31.823 -0.073 0.000 0.651 64 V HN 0.531 nan 8.190 nan 0.000 0.450 65 A N -0.713 122.107 122.820 -0.001 0.000 2.067 65 A HA -0.059 4.263 4.320 0.003 0.000 0.219 65 A C 2.065 179.664 177.584 0.025 0.000 1.158 65 A CA 1.314 53.358 52.037 0.012 0.000 0.661 65 A CB -0.448 18.558 19.000 0.008 0.000 0.801 65 A HN 0.551 nan 8.150 nan 0.000 0.452 66 L N -1.238 120.003 121.223 0.030 0.000 2.591 66 L HA 0.065 4.407 4.340 0.003 0.000 0.228 66 L C -0.207 176.696 176.870 0.055 0.000 1.133 66 L CA 0.049 54.911 54.840 0.038 0.000 0.880 66 L CB -0.634 41.447 42.059 0.037 0.000 1.033 66 L HN 0.490 nan 8.230 nan 0.000 0.450 67 N N -0.622 118.122 118.700 0.074 0.000 2.648 67 N HA -0.124 4.618 4.740 0.003 0.000 0.265 67 N C -2.505 173.083 175.510 0.130 0.000 1.100 67 N CA -0.318 52.804 53.050 0.121 0.000 0.715 67 N CB -0.967 37.575 38.487 0.091 0.000 0.881 67 N HN 0.204 nan 8.380 nan 0.000 0.548 68 P HA 0.202 nan 4.420 nan 0.000 0.272 68 P C -2.386 175.007 177.300 0.155 0.000 1.230 68 P CA -0.929 62.255 63.100 0.140 0.000 0.788 68 P CB 0.204 31.996 31.700 0.153 0.000 0.949 69 P HA 0.041 nan 4.420 nan 0.000 0.268 69 P C -0.196 177.131 177.300 0.044 0.000 1.205 69 P CA 0.300 63.414 63.100 0.025 0.000 0.771 69 P CB 0.076 31.766 31.700 -0.016 0.000 0.858 70 D N 2.313 122.676 120.400 -0.062 0.000 2.767 70 D HA 0.181 4.823 4.640 0.003 0.000 0.241 70 D C -0.423 175.850 176.300 -0.045 0.000 1.187 70 D CA -0.523 53.410 54.000 -0.113 0.000 0.999 70 D CB -0.915 39.648 40.800 -0.394 0.000 1.042 70 D HN 0.343 nan 8.370 nan 0.000 0.510 71 c N -1.063 117.544 118.600 0.011 0.000 3.311 71 c HA 0.510 5.082 4.570 0.003 0.000 0.325 71 c C -0.848 173.260 174.090 0.030 0.000 1.352 71 c CA -1.027 55.306 56.329 0.007 0.000 1.308 71 c CB 1.721 44.221 42.510 -0.016 0.000 1.619 71 c HN 0.282 nan 8.230 nan 0.000 0.469 72 D N 1.956 122.370 120.400 0.024 0.000 2.352 72 D HA 0.356 4.998 4.640 0.003 0.000 0.245 72 D C -0.474 175.839 176.300 0.021 0.000 1.224 72 D CA 0.327 54.346 54.000 0.031 0.000 0.879 72 D CB 1.438 42.255 40.800 0.029 0.000 1.057 72 D HN 0.564 nan 8.370 nan 0.000 0.491 73 L N 2.525 123.764 121.223 0.026 0.000 2.276 73 L HA 0.198 4.540 4.340 0.003 0.000 0.286 73 L C 0.063 176.957 176.870 0.039 0.000 1.061 73 L CA -0.131 54.722 54.840 0.022 0.000 0.807 73 L CB 1.407 43.480 42.059 0.022 0.000 1.177 73 L HN 0.102 nan 8.230 nan 0.000 0.429 74 T N 4.905 119.489 114.554 0.049 0.000 2.727 74 T HA 0.229 4.581 4.350 0.003 0.000 0.295 74 T C 0.041 174.794 174.700 0.088 0.000 0.915 74 T CA -0.328 61.806 62.100 0.057 0.000 1.066 74 T CB 0.161 69.061 68.868 0.054 0.000 0.891 74 T HN 0.381 nan 8.240 nan 0.000 0.516 75 V N 8.810 128.764 119.914 0.067 0.000 2.450 75 V HA 0.076 4.198 4.120 0.003 0.000 0.281 75 V C -0.794 175.329 176.094 0.050 0.000 1.019 75 V CA -1.182 61.162 62.300 0.073 0.000 1.062 75 V CB 0.803 32.647 31.823 0.035 0.000 0.979 75 V HN 0.724 nan 8.190 nan 0.000 0.477 76 P HA -0.061 nan 4.420 nan 0.000 0.226 76 P C 1.104 178.380 177.300 -0.039 0.000 1.153 76 P CA 0.987 64.079 63.100 -0.014 0.000 0.777 76 P CB 0.118 31.752 31.700 -0.110 0.000 0.794 77 T N -4.107 110.425 114.554 -0.037 0.000 3.086 77 T HA 0.180 4.532 4.350 0.003 0.000 0.250 77 T C 1.331 176.014 174.700 -0.029 0.000 1.074 77 T CA 0.664 62.740 62.100 -0.040 0.000 0.988 77 T CB -0.412 68.428 68.868 -0.046 0.000 0.988 77 T HN 0.222 nan 8.240 nan 0.000 0.530 78 S N -0.967 114.721 115.700 -0.019 0.000 2.699 78 S HA 0.511 4.983 4.470 0.003 0.000 0.277 78 S C 1.810 176.406 174.600 -0.008 0.000 1.062 78 S CA 0.431 58.619 58.200 -0.019 0.000 1.116 78 S CB -0.120 63.063 63.200 -0.029 0.000 0.977 78 S HN 1.145 nan 8.310 nan 0.000 0.498 79 G N 1.440 110.241 108.800 0.002 0.000 2.195 79 G HA2 -0.222 3.740 3.960 0.003 0.000 0.246 79 G HA3 -0.222 3.740 3.960 0.003 0.000 0.246 79 G C -0.028 174.880 174.900 0.013 0.000 0.984 79 G CA 0.078 45.184 45.100 0.009 0.000 0.633 79 G HN 0.911 nan 8.290 nan 0.000 0.525 80 L N 1.942 123.171 121.223 0.010 0.000 2.540 80 L HA 0.490 4.832 4.340 0.003 0.000 0.276 80 L C 0.521 177.402 176.870 0.019 0.000 1.212 80 L CA 0.143 54.991 54.840 0.014 0.000 0.893 80 L CB 0.984 43.046 42.059 0.005 0.000 1.138 80 L HN 0.179 nan 8.230 nan 0.000 0.491 81 V N 7.103 127.030 119.914 0.023 0.000 2.350 81 V HA 0.426 4.548 4.120 0.003 0.000 0.276 81 V C -0.265 175.845 176.094 0.026 0.000 1.028 81 V CA -0.512 61.804 62.300 0.026 0.000 0.860 81 V CB 1.123 32.963 31.823 0.028 0.000 0.990 81 V HN 0.650 nan 8.190 nan 0.000 0.453 82 L N 4.334 125.571 121.223 0.023 0.000 2.406 82 L HA 0.598 4.940 4.340 0.003 0.000 0.272 82 L C -0.582 176.318 176.870 0.051 0.000 0.980 82 L CA -0.172 54.676 54.840 0.014 0.000 0.831 82 L CB 1.934 43.967 42.059 -0.043 0.000 1.253 82 L HN 0.619 nan 8.230 nan 0.000 0.406 83 D N 3.981 124.434 120.400 0.088 0.000 2.393 83 D HA 0.120 4.762 4.640 0.003 0.000 0.232 83 D C 0.929 177.340 176.300 0.185 0.000 1.192 83 D CA 0.014 54.090 54.000 0.127 0.000 0.882 83 D CB 1.293 42.175 40.800 0.136 0.000 1.038 83 D HN 0.417 nan 8.370 nan 0.000 0.499 84 V N 4.631 124.648 119.914 0.172 0.000 2.427 84 V HA -0.237 3.885 4.120 0.003 0.000 0.248 84 V C 1.945 178.189 176.094 0.249 0.000 1.051 84 V CA 1.240 63.669 62.300 0.215 0.000 1.048 84 V CB -0.980 30.938 31.823 0.158 0.000 0.666 84 V HN 0.624 nan 8.190 nan 0.000 0.456 85 Y N 1.698 122.065 120.300 0.112 0.000 2.097 85 Y HA -0.312 4.240 4.550 0.003 0.000 0.282 85 Y C 2.682 178.648 175.900 0.109 0.000 1.152 85 Y CA 2.547 60.702 58.100 0.091 0.000 1.136 85 Y CB -0.489 38.006 38.460 0.058 0.000 0.975 85 Y HN 0.208 nan 8.280 nan 0.000 0.498 86 T N -0.109 114.611 114.554 0.276 0.000 2.857 86 T HA -0.207 4.145 4.350 0.003 0.000 0.266 86 T C 1.405 176.194 174.700 0.148 0.000 1.048 86 T CA 1.368 63.575 62.100 0.179 0.000 1.139 86 T CB -0.756 68.242 68.868 0.216 0.000 0.874 86 T HN 0.542 nan 8.240 nan 0.000 0.455 87 Y N 2.313 122.667 120.300 0.090 0.000 2.081 87 Y HA -0.176 4.376 4.550 0.003 0.000 0.280 87 Y C 2.486 178.452 175.900 0.111 0.000 1.163 87 Y CA 1.270 59.443 58.100 0.121 0.000 1.135 87 Y CB -0.781 37.755 38.460 0.126 0.000 0.970 87 Y HN 0.177 nan 8.280 nan 0.000 0.498 88 A N 0.061 122.887 122.820 0.010 0.000 1.874 88 A HA -0.124 4.198 4.320 0.003 0.000 0.214 88 A C 2.096 179.602 177.584 -0.130 0.000 1.189 88 A CA 1.460 53.416 52.037 -0.135 0.000 0.615 88 A CB -0.678 18.283 19.000 -0.065 0.000 0.830 88 A HN 0.604 nan 8.150 nan 0.000 0.443 89 N N -0.044 118.535 118.700 -0.202 0.000 2.396 89 N HA -0.078 4.664 4.740 0.003 0.000 0.180 89 N C 1.577 177.029 175.510 -0.096 0.000 1.028 89 N CA 1.044 53.964 53.050 -0.216 0.000 0.893 89 N CB -0.111 38.098 38.487 -0.464 0.000 0.967 89 N HN 0.488 nan 8.380 nan 0.000 0.440 90 G N -0.440 108.328 108.800 -0.053 0.000 2.985 90 G HA2 -0.108 3.854 3.960 0.003 0.000 0.209 90 G HA3 -0.108 3.854 3.960 0.003 0.000 0.209 90 G C 1.116 175.994 174.900 -0.037 0.000 1.165 90 G CA -0.387 44.694 45.100 -0.031 0.000 0.776 90 G HN 0.182 nan 8.290 nan 0.000 0.541 91 F N 1.769 121.615 119.950 -0.174 0.000 2.095 91 F HA -0.106 4.423 4.527 0.003 0.000 0.298 91 F C 2.752 178.464 175.800 -0.147 0.000 1.104 91 F CA 1.790 59.682 58.000 -0.180 0.000 1.232 91 F CB -0.248 38.634 39.000 -0.196 0.000 0.987 91 F HN 0.197 nan 8.300 nan 0.000 0.475 92 S N -1.021 114.676 115.700 -0.004 0.000 2.368 92 S HA -0.236 4.236 4.470 0.003 0.000 0.225 92 S C 2.382 176.875 174.600 -0.178 0.000 1.030 92 S CA 1.657 59.800 58.200 -0.096 0.000 0.999 92 S CB -0.909 62.290 63.200 -0.001 0.000 0.844 92 S HN 0.565 nan 8.310 nan 0.000 0.459 93 S N 0.578 116.192 115.700 -0.143 0.000 2.368 93 S HA -0.108 4.364 4.470 0.003 0.000 0.224 93 S C 1.916 176.386 174.600 -0.217 0.000 1.029 93 S CA 1.813 59.926 58.200 -0.145 0.000 0.988 93 S CB -0.504 62.637 63.200 -0.099 0.000 0.838 93 S HN 0.506 nan 8.310 nan 0.000 0.462 94 K N 1.037 121.253 120.400 -0.305 0.000 2.032 94 K HA -0.031 4.291 4.320 0.003 0.000 0.209 94 K C 2.170 178.484 176.600 -0.477 0.000 1.048 94 K CA 2.091 58.113 56.287 -0.442 0.000 0.927 94 K CB -1.314 30.782 32.500 -0.674 0.000 0.712 94 K HN 0.518 nan 8.250 nan 0.000 0.441 95 c N 0.156 118.428 118.600 -0.547 0.000 2.413 95 c HA -0.073 4.499 4.570 0.003 0.000 0.276 95 c C 2.744 176.676 174.090 -0.264 0.000 1.248 95 c CA 0.980 57.042 56.329 -0.444 0.000 1.742 95 c CB -1.345 40.846 42.510 -0.530 0.000 2.017 95 c HN 0.640 nan 8.230 nan 0.000 0.481 96 A N 0.847 123.535 122.820 -0.220 0.000 2.019 96 A HA -0.130 4.192 4.320 0.003 0.000 0.219 96 A C 2.221 179.729 177.584 -0.126 0.000 1.164 96 A CA 2.067 54.017 52.037 -0.144 0.000 0.644 96 A CB -0.621 18.310 19.000 -0.115 0.000 0.805 96 A HN 0.734 nan 8.150 nan 0.000 0.449 97 S N -0.974 114.635 115.700 -0.151 0.000 2.562 97 S HA 0.278 4.749 4.470 0.003 0.000 0.221 97 S C 0.710 175.240 174.600 -0.117 0.000 0.975 97 S CA -0.258 57.867 58.200 -0.125 0.000 0.918 97 S CB -0.565 62.553 63.200 -0.136 0.000 0.772 97 S HN 0.367 nan 8.310 nan 0.000 0.531 98 L N 0.000 121.143 121.223 -0.133 0.000 2.949 98 L HA 0.000 4.342 4.340 0.003 0.000 0.249 98 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 98 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502