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 1ljp_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 0.000 174.712 174.700 0.021 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 A N 1.764 124.595 122.820 0.018 0.000 2.561 2 A HA 0.391 4.712 4.320 0.001 0.000 0.234 2 A C 0.973 178.566 177.584 0.016 0.000 1.055 2 A CA -0.066 51.981 52.037 0.017 0.000 0.756 2 A CB -0.264 18.744 19.000 0.013 0.000 0.986 2 A HN 1.058 nan 8.150 nan 0.000 0.505 3 c N 2.158 120.769 118.600 0.019 0.000 2.657 3 c HA 0.404 4.974 4.570 0.001 0.000 0.420 3 c C 1.742 175.839 174.090 0.012 0.000 1.323 3 c CA 0.230 56.570 56.329 0.018 0.000 1.894 3 c CB -0.740 41.785 42.510 0.025 0.000 2.681 3 c HN 1.009 nan 8.230 nan 0.000 0.613 4 T N 0.748 115.307 114.554 0.008 0.000 2.754 4 T HA 0.409 4.760 4.350 0.001 0.000 0.286 4 T C 1.171 175.874 174.700 0.004 0.000 0.997 4 T CA -0.020 62.083 62.100 0.004 0.000 0.982 4 T CB 0.751 69.620 68.868 0.002 0.000 1.027 4 T HN 0.799 nan 8.240 nan 0.000 0.529 5 A N 0.584 123.404 122.820 -0.000 0.000 1.902 5 A HA -0.021 4.300 4.320 0.001 0.000 0.217 5 A C 2.526 180.110 177.584 -0.000 0.000 1.181 5 A CA 2.134 54.169 52.037 -0.004 0.000 0.623 5 A CB -1.793 17.201 19.000 -0.009 0.000 0.818 5 A HN 0.912 nan 8.150 nan 0.000 0.443 6 T N -0.064 114.491 114.554 0.002 0.000 2.788 6 T HA -0.150 4.200 4.350 0.001 0.000 0.268 6 T C 2.031 176.740 174.700 0.014 0.000 1.044 6 T CA 1.711 63.815 62.100 0.006 0.000 1.139 6 T CB -0.220 68.650 68.868 0.003 0.000 0.867 6 T HN 0.625 nan 8.240 nan 0.000 0.454 7 Q N 0.407 120.215 119.800 0.013 0.000 2.172 7 Q HA -0.028 4.313 4.340 0.001 0.000 0.200 7 Q C 2.503 178.524 176.000 0.035 0.000 0.964 7 Q CA 0.880 56.696 55.803 0.021 0.000 0.855 7 Q CB -0.070 28.677 28.738 0.015 0.000 0.918 7 Q HN 0.585 nan 8.270 nan 0.000 0.444 8 Q N -0.402 119.416 119.800 0.030 0.000 2.119 8 Q HA -0.114 4.226 4.340 0.001 0.000 0.201 8 Q C 1.942 177.983 176.000 0.068 0.000 0.972 8 Q CA 1.515 57.343 55.803 0.041 0.000 0.847 8 Q CB 0.134 28.884 28.738 0.020 0.000 0.903 8 Q HN 0.326 nan 8.270 nan 0.000 0.433 9 T N 0.642 115.227 114.554 0.050 0.000 2.821 9 T HA -0.129 4.222 4.350 0.001 0.000 0.267 9 T C 1.819 176.595 174.700 0.127 0.000 1.046 9 T CA 1.145 63.291 62.100 0.076 0.000 1.139 9 T CB -0.185 68.703 68.868 0.033 0.000 0.871 9 T HN 0.368 nan 8.240 nan 0.000 0.454 10 A N 1.381 124.249 122.820 0.080 0.000 1.898 10 A HA 0.223 4.544 4.320 0.001 0.000 0.216 10 A C 2.636 180.263 177.584 0.071 0.000 1.181 10 A CA 1.688 53.765 52.037 0.067 0.000 0.620 10 A CB -1.051 17.974 19.000 0.042 0.000 0.819 10 A HN 0.490 nan 8.150 nan 0.000 0.442 11 A N -1.267 121.600 122.820 0.078 0.000 1.902 11 A HA -0.121 4.199 4.320 0.001 0.000 0.217 11 A C 2.124 179.753 177.584 0.074 0.000 1.181 11 A CA 1.699 53.778 52.037 0.070 0.000 0.623 11 A CB -0.884 18.158 19.000 0.070 0.000 0.818 11 A HN 0.783 nan 8.150 nan 0.000 0.443 12 Y N 1.038 121.333 120.300 -0.009 0.000 2.128 12 Y HA -0.254 4.297 4.550 0.001 0.000 0.284 12 Y C 2.148 178.033 175.900 -0.025 0.000 1.154 12 Y CA 2.376 60.464 58.100 -0.020 0.000 1.149 12 Y CB -0.310 38.140 38.460 -0.018 0.000 0.976 12 Y HN 0.295 nan 8.280 nan 0.000 0.505 13 K N -0.790 119.560 120.400 -0.082 0.000 2.097 13 K HA -0.131 4.190 4.320 0.001 0.000 0.206 13 K C 2.009 178.505 176.600 -0.172 0.000 1.049 13 K CA 1.825 58.007 56.287 -0.176 0.000 0.933 13 K CB -0.322 32.170 32.500 -0.014 0.000 0.717 13 K HN 0.312 nan 8.250 nan 0.000 0.442 14 T N 1.941 116.438 114.554 -0.094 0.000 2.701 14 T HA -0.065 4.286 4.350 0.001 0.000 0.263 14 T C 1.882 176.509 174.700 -0.123 0.000 1.040 14 T CA 0.954 63.012 62.100 -0.071 0.000 1.147 14 T CB -0.195 68.667 68.868 -0.010 0.000 0.865 14 T HN 0.090 nan 8.240 nan 0.000 0.426 15 L N 0.818 121.955 121.223 -0.143 0.000 2.012 15 L HA -0.109 4.232 4.340 0.001 0.000 0.210 15 L C 2.695 179.394 176.870 -0.285 0.000 1.073 15 L CA 1.025 55.754 54.840 -0.185 0.000 0.748 15 L CB -0.803 41.175 42.059 -0.136 0.000 0.891 15 L HN 0.145 nan 8.230 nan 0.000 0.431 16 V N -0.847 118.840 119.914 -0.379 0.000 2.343 16 V HA -0.278 3.842 4.120 0.001 0.000 0.247 16 V C 2.584 178.516 176.094 -0.270 0.000 1.051 16 V CA 2.037 64.102 62.300 -0.392 0.000 1.036 16 V CB -0.288 31.184 31.823 -0.586 0.000 0.654 16 V HN 0.382 nan 8.190 nan 0.000 0.451 17 S N -0.389 115.179 115.700 -0.221 0.000 2.368 17 S HA -0.135 4.336 4.470 0.001 0.000 0.224 17 S C 1.886 176.401 174.600 -0.142 0.000 1.029 17 S CA 1.544 59.656 58.200 -0.148 0.000 0.988 17 S CB -0.310 62.828 63.200 -0.104 0.000 0.838 17 S HN 0.460 nan 8.310 nan 0.000 0.462 18 I N 1.719 122.189 120.570 -0.167 0.000 2.353 18 I HA -0.009 4.162 4.170 0.001 0.000 0.248 18 I C 1.749 177.675 176.117 -0.317 0.000 1.119 18 I CA 0.986 62.191 61.300 -0.160 0.000 1.417 18 I CB -0.303 37.631 38.000 -0.110 0.000 1.078 18 I HN 0.220 nan 8.210 nan 0.000 0.421 19 L N -0.116 120.812 121.223 -0.492 0.000 2.265 19 L HA -0.158 4.183 4.340 0.001 0.000 0.215 19 L C 2.326 179.024 176.870 -0.286 0.000 1.117 19 L CA 1.361 55.811 54.840 -0.650 0.000 0.782 19 L CB -0.606 41.137 42.059 -0.526 0.000 0.914 19 L HN 0.386 nan 8.230 nan 0.000 0.441 20 S N -2.454 113.138 115.700 -0.179 0.000 2.528 20 S HA 0.050 4.521 4.470 0.001 0.000 0.219 20 S C 0.774 175.354 174.600 -0.034 0.000 0.985 20 S CA -0.190 57.957 58.200 -0.088 0.000 0.914 20 S CB -0.064 63.087 63.200 -0.082 0.000 0.776 20 S HN 0.189 nan 8.310 nan 0.000 0.526 21 E N 2.670 122.858 120.200 -0.020 0.000 2.338 21 E HA 0.178 4.529 4.350 0.001 0.000 0.272 21 E C 1.103 177.752 176.600 0.083 0.000 1.029 21 E CA 0.267 56.686 56.400 0.031 0.000 0.872 21 E CB 1.485 31.211 29.700 0.042 0.000 1.015 21 E HN 0.476 nan 8.360 nan 0.000 0.417 22 S N 1.687 117.422 115.700 0.058 0.000 2.419 22 S HA -0.195 4.276 4.470 0.001 0.000 0.233 22 S C 1.778 176.421 174.600 0.073 0.000 1.016 22 S CA 1.393 59.631 58.200 0.062 0.000 0.974 22 S CB -0.196 63.025 63.200 0.035 0.000 0.786 22 S HN 0.460 nan 8.310 nan 0.000 0.492 23 S N 0.961 116.704 115.700 0.071 0.000 2.419 23 S HA -0.063 4.408 4.470 0.001 0.000 0.233 23 S C 1.481 176.125 174.600 0.074 0.000 1.016 23 S CA 0.720 58.953 58.200 0.055 0.000 0.974 23 S CB -0.994 62.231 63.200 0.040 0.000 0.786 23 S HN 0.543 nan 8.310 nan 0.000 0.492 24 F N 2.730 122.671 119.950 -0.015 0.000 2.075 24 F HA -0.061 4.467 4.527 0.001 0.000 0.297 24 F C 2.805 178.600 175.800 -0.008 0.000 1.113 24 F CA 1.633 59.626 58.000 -0.012 0.000 1.218 24 F CB -0.933 38.056 39.000 -0.019 0.000 0.984 24 F HN 0.314 nan 8.300 nan 0.000 0.472 25 S N -0.619 115.112 115.700 0.052 0.000 2.368 25 S HA -0.252 4.219 4.470 0.001 0.000 0.224 25 S C 2.055 176.598 174.600 -0.096 0.000 1.029 25 S CA 1.454 59.623 58.200 -0.052 0.000 0.988 25 S CB -0.521 62.721 63.200 0.070 0.000 0.838 25 S HN 0.569 nan 8.310 nan 0.000 0.462 26 Q N 0.591 120.364 119.800 -0.044 0.000 2.119 26 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 26 Q C 2.378 178.340 176.000 -0.064 0.000 0.972 26 Q CA 1.844 57.623 55.803 -0.039 0.000 0.847 26 Q CB -1.158 27.573 28.738 -0.011 0.000 0.903 26 Q HN 0.681 nan 8.270 nan 0.000 0.433 27 c N -0.859 117.683 118.600 -0.096 0.000 2.446 27 c HA -0.057 4.514 4.570 0.001 0.000 0.277 27 c C 2.881 176.898 174.090 -0.121 0.000 1.275 27 c CA 1.375 57.646 56.329 -0.097 0.000 1.727 27 c CB -1.246 41.196 42.510 -0.113 0.000 2.010 27 c HN 0.677 nan 8.230 nan 0.000 0.486 28 S N 0.029 115.592 115.700 -0.228 0.000 2.368 28 S HA -0.175 4.296 4.470 0.001 0.000 0.225 28 S C 1.968 176.505 174.600 -0.106 0.000 1.030 28 S CA 1.791 59.865 58.200 -0.210 0.000 0.999 28 S CB -0.358 62.640 63.200 -0.335 0.000 0.844 28 S HN 0.783 nan 8.310 nan 0.000 0.459 29 K N 0.416 120.763 120.400 -0.087 0.000 2.057 29 K HA -0.047 4.273 4.320 0.001 0.000 0.206 29 K C 1.801 178.384 176.600 -0.027 0.000 1.050 29 K CA 1.490 57.748 56.287 -0.048 0.000 0.935 29 K CB -0.233 32.245 32.500 -0.037 0.000 0.715 29 K HN 0.339 nan 8.250 nan 0.000 0.439 30 D N 0.311 120.696 120.400 -0.025 0.000 2.144 30 D HA -0.110 4.531 4.640 0.001 0.000 0.200 30 D C 1.966 178.268 176.300 0.004 0.000 0.978 30 D CA 1.618 55.614 54.000 -0.007 0.000 0.833 30 D CB -0.043 40.757 40.800 -0.001 0.000 0.961 30 D HN 0.219 nan 8.370 nan 0.000 0.470 31 S N -1.559 114.145 115.700 0.006 0.000 2.502 31 S HA 0.302 4.773 4.470 0.001 0.000 0.215 31 S C 1.770 176.393 174.600 0.038 0.000 1.009 31 S CA 0.607 58.823 58.200 0.026 0.000 0.908 31 S CB 0.747 63.969 63.200 0.037 0.000 0.801 31 S HN 0.272 nan 8.310 nan 0.000 0.505 32 G N 0.682 109.496 108.800 0.023 0.000 2.153 32 G HA2 -0.318 3.643 3.960 0.001 0.000 0.252 32 G HA3 -0.318 3.643 3.960 0.001 0.000 0.252 32 G C -0.245 174.691 174.900 0.060 0.000 0.994 32 G CA 0.448 45.562 45.100 0.022 0.000 0.698 32 G HN 0.717 nan 8.290 nan 0.000 0.521 33 Y N 1.609 121.859 120.300 -0.084 0.000 2.404 33 Y HA 0.609 5.160 4.550 0.001 0.000 0.344 33 Y C 0.594 176.429 175.900 -0.108 0.000 0.970 33 Y CA -1.137 56.908 58.100 -0.092 0.000 1.180 33 Y CB 1.381 39.777 38.460 -0.107 0.000 1.138 33 Y HN 0.208 nan 8.280 nan 0.000 0.510 34 S N 7.473 122.862 115.700 -0.518 0.000 3.072 34 S HA 0.134 4.605 4.470 0.001 0.000 0.306 34 S C 1.109 175.302 174.600 -0.677 0.000 1.207 34 S CA -0.476 57.447 58.200 -0.461 0.000 1.008 34 S CB -0.334 62.709 63.200 -0.262 0.000 1.390 34 S HN 0.969 nan 8.310 nan 0.000 0.523 35 M N 3.860 123.104 119.600 -0.594 0.000 2.358 35 M HA -0.052 4.428 4.480 0.001 0.000 0.264 35 M C 1.480 177.710 176.300 -0.117 0.000 1.064 35 M CA 1.465 56.543 55.300 -0.370 0.000 1.093 35 M CB -0.223 32.355 32.600 -0.037 0.000 1.401 35 M HN 0.603 nan 8.290 nan 0.000 0.440 36 L N -0.904 120.289 121.223 -0.050 0.000 2.209 36 L HA -0.050 4.291 4.340 0.001 0.000 0.207 36 L C 2.336 179.176 176.870 -0.050 0.000 1.094 36 L CA 1.372 56.216 54.840 0.006 0.000 0.790 36 L CB -0.439 41.656 42.059 0.060 0.000 0.932 36 L HN 0.422 nan 8.230 nan 0.000 0.447 37 T N -4.241 110.252 114.554 -0.102 0.000 3.004 37 T HA 0.365 4.716 4.350 0.001 0.000 0.266 37 T C 0.683 175.323 174.700 -0.099 0.000 0.986 37 T CA 0.093 62.144 62.100 -0.082 0.000 0.902 37 T CB 0.262 69.092 68.868 -0.063 0.000 1.118 37 T HN 0.076 nan 8.240 nan 0.000 0.522 38 A N 2.136 124.851 122.820 -0.175 0.000 2.425 38 A HA 0.525 4.846 4.320 0.001 0.000 0.249 38 A C 1.295 178.849 177.584 -0.050 0.000 1.084 38 A CA 0.121 52.078 52.037 -0.133 0.000 0.781 38 A CB 0.209 19.052 19.000 -0.263 0.000 1.019 38 A HN 0.533 nan 8.150 nan 0.000 0.490 39 T N -1.127 113.426 114.554 -0.001 0.000 3.186 39 T HA 0.577 4.928 4.350 0.001 0.000 0.257 39 T C 0.269 174.995 174.700 0.043 0.000 1.029 39 T CA 0.440 62.548 62.100 0.015 0.000 0.916 39 T CB -0.382 68.492 68.868 0.011 0.000 1.041 39 T HN 1.480 nan 8.240 nan 0.000 0.562 40 A N 0.699 123.569 122.820 0.083 0.000 2.593 40 A HA 0.771 5.091 4.320 0.001 0.000 0.290 40 A C -0.722 176.960 177.584 0.165 0.000 1.126 40 A CA -1.050 51.047 52.037 0.100 0.000 0.695 40 A CB 0.926 19.980 19.000 0.089 0.000 1.290 40 A HN 0.339 nan 8.150 nan 0.000 0.414 41 L N 0.674 121.955 121.223 0.097 0.000 2.475 41 L HA 0.330 4.671 4.340 0.001 0.000 0.253 41 L C -1.995 174.786 176.870 -0.148 0.000 1.198 41 L CA -1.762 53.089 54.840 0.018 0.000 0.814 41 L CB 0.266 42.385 42.059 0.100 0.000 1.134 41 L HN 0.424 nan 8.230 nan 0.000 0.478 42 P HA 0.002 nan 4.420 nan 0.000 0.267 42 P C -0.445 176.698 177.300 -0.261 0.000 1.200 42 P CA -0.150 62.458 63.100 -0.820 0.000 0.772 42 P CB 0.351 31.168 31.700 -1.472 0.000 0.855 43 T N -0.778 113.708 114.554 -0.114 0.000 2.754 43 T HA 0.122 4.473 4.350 0.001 0.000 0.286 43 T C 1.258 176.032 174.700 0.123 0.000 0.997 43 T CA -0.423 61.699 62.100 0.037 0.000 0.982 43 T CB 0.290 69.177 68.868 0.033 0.000 1.027 43 T HN 0.202 nan 8.240 nan 0.000 0.529 44 N N 0.438 119.223 118.700 0.141 0.000 2.244 44 N HA -0.042 4.698 4.740 0.001 0.000 0.183 44 N C 2.137 177.713 175.510 0.110 0.000 1.016 44 N CA 1.283 54.426 53.050 0.156 0.000 0.866 44 N CB -0.835 37.692 38.487 0.066 0.000 0.980 44 N HN 0.804 nan 8.380 nan 0.000 0.430 45 A N 1.086 123.943 122.820 0.063 0.000 1.930 45 A HA -0.125 4.195 4.320 0.001 0.000 0.217 45 A C 2.152 179.757 177.584 0.035 0.000 1.175 45 A CA 1.071 53.132 52.037 0.041 0.000 0.627 45 A CB -0.380 18.637 19.000 0.028 0.000 0.815 45 A HN 0.306 nan 8.150 nan 0.000 0.443 46 Q N -1.916 117.890 119.800 0.010 0.000 2.123 46 Q HA -0.138 4.202 4.340 0.001 0.000 0.199 46 Q C 1.867 177.840 176.000 -0.046 0.000 0.966 46 Q CA 1.401 57.180 55.803 -0.040 0.000 0.845 46 Q CB -0.274 28.392 28.738 -0.120 0.000 0.907 46 Q HN 0.769 nan 8.270 nan 0.000 0.439 47 Y N 1.467 121.741 120.300 -0.044 0.000 2.165 47 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 47 Y C 2.097 177.969 175.900 -0.046 0.000 1.155 47 Y CA 1.311 59.384 58.100 -0.044 0.000 1.164 47 Y CB 0.006 38.417 38.460 -0.082 0.000 0.978 47 Y HN -0.014 nan 8.280 nan 0.000 0.513 48 K N -0.254 120.220 120.400 0.123 0.000 2.103 48 K HA -0.188 4.133 4.320 0.001 0.000 0.207 48 K C 1.980 178.609 176.600 0.049 0.000 1.048 48 K CA 1.567 57.884 56.287 0.050 0.000 0.930 48 K CB -0.417 32.100 32.500 0.028 0.000 0.716 48 K HN 0.310 nan 8.250 nan 0.000 0.444 49 L N 0.269 121.523 121.223 0.051 0.000 2.056 49 L HA -0.137 4.204 4.340 0.001 0.000 0.207 49 L C 2.494 179.408 176.870 0.073 0.000 1.078 49 L CA 1.092 55.959 54.840 0.046 0.000 0.749 49 L CB -0.337 41.741 42.059 0.032 0.000 0.901 49 L HN 0.230 nan 8.230 nan 0.000 0.433 50 M N -1.093 118.572 119.600 0.108 0.000 2.132 50 M HA -0.208 4.272 4.480 0.001 0.000 0.263 50 M C 2.466 178.951 176.300 0.309 0.000 1.065 50 M CA 1.420 56.836 55.300 0.194 0.000 1.122 50 M CB -0.627 32.125 32.600 0.253 0.000 1.365 50 M HN 0.370 nan 8.290 nan 0.000 0.411 51 c N 0.237 118.968 118.600 0.217 0.000 2.435 51 c HA -0.039 4.532 4.570 0.001 0.000 0.279 51 c C 2.942 177.085 174.090 0.089 0.000 1.321 51 c CA 1.032 57.420 56.329 0.097 0.000 1.752 51 c CB -1.347 41.096 42.510 -0.111 0.000 1.959 51 c HN 0.629 nan 8.230 nan 0.000 0.500 52 A N -0.398 122.463 122.820 0.068 0.000 2.081 52 A HA 0.098 4.419 4.320 0.001 0.000 0.214 52 A C 1.415 179.031 177.584 0.054 0.000 1.158 52 A CA 0.724 52.789 52.037 0.046 0.000 0.724 52 A CB -0.328 18.689 19.000 0.027 0.000 0.826 52 A HN 0.460 nan 8.150 nan 0.000 0.463 53 S N 0.022 115.764 115.700 0.070 0.000 2.488 53 S HA 0.212 4.683 4.470 0.001 0.000 0.278 53 S C 1.227 175.858 174.600 0.052 0.000 1.259 53 S CA 0.282 58.513 58.200 0.053 0.000 1.061 53 S CB 0.440 63.668 63.200 0.046 0.000 0.910 53 S HN 0.415 nan 8.310 nan 0.000 0.491 54 T N 5.500 120.074 114.554 0.034 0.000 2.746 54 T HA -0.105 4.246 4.350 0.001 0.000 0.267 54 T C 2.123 176.835 174.700 0.020 0.000 1.039 54 T CA 1.655 63.772 62.100 0.028 0.000 1.142 54 T CB -0.577 68.302 68.868 0.020 0.000 0.866 54 T HN 0.813 nan 8.240 nan 0.000 0.444 55 A N 0.646 123.473 122.820 0.012 0.000 1.883 55 A HA -0.153 4.167 4.320 0.001 0.000 0.217 55 A C 2.714 180.291 177.584 -0.011 0.000 1.186 55 A CA 1.736 53.775 52.037 0.002 0.000 0.624 55 A CB -1.322 17.675 19.000 -0.005 0.000 0.822 55 A HN 0.647 nan 8.150 nan 0.000 0.444 56 c N -0.383 118.210 118.600 -0.011 0.000 2.440 56 c HA -0.074 4.497 4.570 0.001 0.000 0.278 56 c C 2.660 176.686 174.090 -0.107 0.000 1.295 56 c CA 0.911 57.209 56.329 -0.051 0.000 1.738 56 c CB -1.637 40.876 42.510 0.005 0.000 1.987 56 c HN 0.636 nan 8.230 nan 0.000 0.492 57 N N 0.586 119.281 118.700 -0.009 0.000 2.120 57 N HA -0.131 4.610 4.740 0.001 0.000 0.188 57 N C 1.692 177.178 175.510 -0.040 0.000 1.024 57 N CA 1.788 54.844 53.050 0.010 0.000 0.852 57 N CB -0.312 38.222 38.487 0.079 0.000 1.003 57 N HN 0.503 nan 8.380 nan 0.000 0.424 58 T N 1.881 116.422 114.554 -0.021 0.000 2.746 58 T HA -0.115 4.236 4.350 0.001 0.000 0.267 58 T C 1.934 176.616 174.700 -0.030 0.000 1.039 58 T CA 0.855 62.945 62.100 -0.015 0.000 1.142 58 T CB -0.103 68.766 68.868 0.001 0.000 0.866 58 T HN 0.248 nan 8.240 nan 0.000 0.444 59 M N 0.613 120.190 119.600 -0.038 0.000 2.080 59 M HA -0.101 4.379 4.480 0.001 0.000 0.260 59 M C 1.878 178.136 176.300 -0.070 0.000 1.068 59 M CA 1.704 56.993 55.300 -0.019 0.000 1.109 59 M CB -0.225 32.380 32.600 0.009 0.000 1.342 59 M HN 0.123 nan 8.290 nan 0.000 0.405 60 I N 0.630 121.082 120.570 -0.197 0.000 2.226 60 I HA -0.298 3.873 4.170 0.001 0.000 0.245 60 I C 2.387 178.419 176.117 -0.141 0.000 1.100 60 I CA 1.455 62.587 61.300 -0.279 0.000 1.374 60 I CB -1.443 36.155 38.000 -0.671 0.000 1.057 60 I HN 0.457 nan 8.210 nan 0.000 0.413 61 K N 1.557 121.900 120.400 -0.095 0.000 2.032 61 K HA -0.221 4.099 4.320 0.001 0.000 0.209 61 K C 2.079 178.665 176.600 -0.024 0.000 1.048 61 K CA 1.647 57.910 56.287 -0.041 0.000 0.927 61 K CB 0.019 32.508 32.500 -0.019 0.000 0.712 61 K HN 0.248 nan 8.250 nan 0.000 0.441 62 K N 0.343 120.731 120.400 -0.020 0.000 2.097 62 K HA -0.075 4.245 4.320 0.001 0.000 0.205 62 K C 2.156 178.756 176.600 -0.000 0.000 1.050 62 K CA 1.369 57.653 56.287 -0.006 0.000 0.938 62 K CB -0.093 32.407 32.500 -0.001 0.000 0.718 62 K HN 0.220 nan 8.250 nan 0.000 0.442 63 I N 0.587 121.155 120.570 -0.002 0.000 2.252 63 I HA -0.245 3.925 4.170 0.001 0.000 0.245 63 I C 2.144 178.275 176.117 0.023 0.000 1.102 63 I CA 0.912 62.223 61.300 0.018 0.000 1.385 63 I CB -0.215 37.806 38.000 0.035 0.000 1.064 63 I HN -0.077 nan 8.210 nan 0.000 0.414 64 V N 1.143 121.056 119.914 -0.001 0.000 2.407 64 V HA -0.282 3.839 4.120 0.001 0.000 0.248 64 V C 2.690 178.804 176.094 0.033 0.000 1.055 64 V CA 1.977 64.279 62.300 0.003 0.000 1.049 64 V CB -0.912 30.896 31.823 -0.025 0.000 0.662 64 V HN 0.498 nan 8.190 nan 0.000 0.455 65 A N -0.537 122.297 122.820 0.022 0.000 2.015 65 A HA -0.059 4.262 4.320 0.001 0.000 0.219 65 A C 2.083 179.687 177.584 0.033 0.000 1.163 65 A CA 1.261 53.313 52.037 0.026 0.000 0.646 65 A CB -0.437 18.572 19.000 0.014 0.000 0.806 65 A HN 0.528 nan 8.150 nan 0.000 0.448 66 L N -1.038 120.205 121.223 0.033 0.000 2.552 66 L HA -0.006 4.335 4.340 0.001 0.000 0.227 66 L C -0.107 176.796 176.870 0.055 0.000 1.146 66 L CA 0.046 54.905 54.840 0.032 0.000 0.858 66 L CB -0.844 41.226 42.059 0.018 0.000 0.969 66 L HN 0.461 nan 8.230 nan 0.000 0.451 67 N N 0.116 118.868 118.700 0.087 0.000 2.607 67 N HA -0.136 4.605 4.740 0.001 0.000 0.285 67 N C -2.328 173.260 175.510 0.131 0.000 1.151 67 N CA -0.232 52.900 53.050 0.135 0.000 0.749 67 N CB -0.504 38.042 38.487 0.098 0.000 0.923 67 N HN 0.250 nan 8.380 nan 0.000 0.552 68 P HA 0.192 nan 4.420 nan 0.000 0.274 68 P C -2.552 174.838 177.300 0.150 0.000 1.237 68 P CA -0.987 62.203 63.100 0.149 0.000 0.793 68 P CB 0.448 32.248 31.700 0.166 0.000 0.977 69 P HA 0.051 nan 4.420 nan 0.000 0.271 69 P C -0.309 177.028 177.300 0.063 0.000 1.218 69 P CA 0.134 63.255 63.100 0.034 0.000 0.780 69 P CB 0.431 32.150 31.700 0.031 0.000 0.901 70 D N 1.958 122.339 120.400 -0.031 0.000 2.767 70 D HA 0.214 4.855 4.640 0.001 0.000 0.241 70 D C 0.017 176.338 176.300 0.035 0.000 1.187 70 D CA -0.533 53.479 54.000 0.020 0.000 0.999 70 D CB -1.045 39.657 40.800 -0.163 0.000 1.042 70 D HN 0.371 nan 8.370 nan 0.000 0.510 71 c N -1.156 117.480 118.600 0.059 0.000 3.236 71 c HA 0.558 5.129 4.570 0.001 0.000 0.312 71 c C -0.590 173.534 174.090 0.057 0.000 1.374 71 c CA -1.033 55.323 56.329 0.046 0.000 1.455 71 c CB 1.629 44.155 42.510 0.028 0.000 1.834 71 c HN 0.213 nan 8.230 nan 0.000 0.460 72 D N 2.056 122.483 120.400 0.045 0.000 2.359 72 D HA 0.374 5.015 4.640 0.001 0.000 0.250 72 D C -0.341 175.980 176.300 0.035 0.000 1.264 72 D CA 0.395 54.420 54.000 0.042 0.000 0.911 72 D CB 1.060 41.881 40.800 0.035 0.000 1.056 72 D HN 0.587 nan 8.370 nan 0.000 0.499 73 L N 2.450 123.696 121.223 0.038 0.000 2.292 73 L HA 0.277 4.618 4.340 0.001 0.000 0.284 73 L C -0.052 176.831 176.870 0.022 0.000 1.065 73 L CA -0.021 54.838 54.840 0.032 0.000 0.806 73 L CB 1.455 43.538 42.059 0.039 0.000 1.175 73 L HN 0.072 nan 8.230 nan 0.000 0.431 74 T N 4.874 119.440 114.554 0.020 0.000 2.733 74 T HA 0.320 4.671 4.350 0.001 0.000 0.294 74 T C -0.166 174.543 174.700 0.014 0.000 0.956 74 T CA -0.356 61.753 62.100 0.014 0.000 0.987 74 T CB 0.619 69.494 68.868 0.012 0.000 0.920 74 T HN 0.406 nan 8.240 nan 0.000 0.470 75 V N 8.343 128.262 119.914 0.008 0.000 2.450 75 V HA 0.063 4.184 4.120 0.001 0.000 0.281 75 V C -1.192 174.907 176.094 0.009 0.000 1.019 75 V CA -1.207 61.098 62.300 0.008 0.000 1.062 75 V CB 0.845 32.666 31.823 -0.003 0.000 0.979 75 V HN 0.718 nan 8.190 nan 0.000 0.477 76 P HA -0.175 nan 4.420 nan 0.000 0.216 76 P C 1.692 178.997 177.300 0.008 0.000 1.154 76 P CA 1.882 64.991 63.100 0.015 0.000 0.865 76 P CB 0.039 31.756 31.700 0.029 0.000 0.789 77 T N -4.823 109.734 114.554 0.006 0.000 3.067 77 T HA 0.024 4.375 4.350 0.001 0.000 0.261 77 T C 1.636 176.331 174.700 -0.007 0.000 1.110 77 T CA 1.231 63.331 62.100 0.000 0.000 1.113 77 T CB -0.596 68.272 68.868 0.001 0.000 0.917 77 T HN 0.214 nan 8.240 nan 0.000 0.499 78 S N -0.622 115.073 115.700 -0.009 0.000 2.663 78 S HA 0.531 5.002 4.470 0.001 0.000 0.247 78 S C 1.874 176.469 174.600 -0.008 0.000 1.074 78 S CA 0.514 58.705 58.200 -0.015 0.000 0.955 78 S CB 0.013 63.195 63.200 -0.030 0.000 0.901 78 S HN 1.164 nan 8.310 nan 0.000 0.505 79 G N 1.314 110.112 108.800 -0.003 0.000 2.176 79 G HA2 -0.218 3.743 3.960 0.001 0.000 0.253 79 G HA3 -0.218 3.743 3.960 0.001 0.000 0.253 79 G C -0.084 174.818 174.900 0.003 0.000 0.979 79 G CA 0.125 45.225 45.100 0.001 0.000 0.641 79 G HN 0.844 nan 8.290 nan 0.000 0.530 80 L N 1.582 122.805 121.223 -0.001 0.000 2.453 80 L HA 0.586 4.927 4.340 0.001 0.000 0.272 80 L C 0.366 177.237 176.870 0.002 0.000 1.182 80 L CA -0.198 54.644 54.840 0.002 0.000 0.858 80 L CB 1.258 43.316 42.059 -0.003 0.000 1.120 80 L HN 0.152 nan 8.230 nan 0.000 0.474 81 V N 7.158 127.077 119.914 0.008 0.000 2.370 81 V HA 0.579 4.699 4.120 0.001 0.000 0.283 81 V C 0.027 176.128 176.094 0.012 0.000 1.023 81 V CA -0.433 61.874 62.300 0.012 0.000 0.857 81 V CB 1.003 32.837 31.823 0.018 0.000 0.985 81 V HN 0.864 nan 8.190 nan 0.000 0.443 82 L N 1.318 122.547 121.223 0.010 0.000 2.622 82 L HA 0.728 5.069 4.340 0.001 0.000 0.258 82 L C -1.372 175.525 176.870 0.045 0.000 0.996 82 L CA -0.732 54.117 54.840 0.015 0.000 0.858 82 L CB 2.538 44.566 42.059 -0.052 0.000 1.449 82 L HN 0.435 nan 8.230 nan 0.000 0.411 83 D N 1.505 121.956 120.400 0.086 0.000 2.456 83 D HA 0.261 4.902 4.640 0.001 0.000 0.219 83 D C 0.953 177.359 176.300 0.176 0.000 1.126 83 D CA -0.223 53.854 54.000 0.129 0.000 0.890 83 D CB 1.862 42.751 40.800 0.148 0.000 1.025 83 D HN 0.495 nan 8.370 nan 0.000 0.511 84 V N 4.548 124.558 119.914 0.160 0.000 2.392 84 V HA -0.286 3.835 4.120 0.001 0.000 0.249 84 V C 2.002 178.242 176.094 0.244 0.000 1.059 84 V CA 1.472 63.892 62.300 0.201 0.000 1.051 84 V CB -0.953 30.959 31.823 0.149 0.000 0.658 84 V HN 0.625 nan 8.190 nan 0.000 0.455 85 Y N 2.232 122.602 120.300 0.117 0.000 2.128 85 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 85 Y C 2.884 178.850 175.900 0.110 0.000 1.154 85 Y CA 2.459 60.617 58.100 0.096 0.000 1.149 85 Y CB -0.663 37.837 38.460 0.067 0.000 0.976 85 Y HN 0.443 nan 8.280 nan 0.000 0.505 86 T N -2.139 112.486 114.554 0.118 0.000 2.857 86 T HA -0.256 4.094 4.350 0.001 0.000 0.266 86 T C 1.827 176.566 174.700 0.065 0.000 1.048 86 T CA 1.389 63.511 62.100 0.037 0.000 1.139 86 T CB -1.305 67.652 68.868 0.148 0.000 0.874 86 T HN 0.605 nan 8.240 nan 0.000 0.455 87 Y N 2.340 122.660 120.300 0.034 0.000 2.145 87 Y HA 0.042 4.593 4.550 0.001 0.000 0.286 87 Y C 2.774 178.721 175.900 0.078 0.000 1.145 87 Y CA 1.412 59.562 58.100 0.082 0.000 1.148 87 Y CB -0.732 37.789 38.460 0.103 0.000 0.981 87 Y HN 0.290 nan 8.280 nan 0.000 0.507 88 A N 0.571 123.390 122.820 -0.002 0.000 1.873 88 A HA -0.178 4.143 4.320 0.001 0.000 0.215 88 A C 2.019 179.524 177.584 -0.132 0.000 1.186 88 A CA 1.707 53.664 52.037 -0.133 0.000 0.616 88 A CB -0.776 18.203 19.000 -0.035 0.000 0.823 88 A HN 0.632 nan 8.150 nan 0.000 0.442 89 N N -0.162 118.416 118.700 -0.203 0.000 2.396 89 N HA -0.078 4.663 4.740 0.001 0.000 0.180 89 N C 1.527 176.965 175.510 -0.120 0.000 1.028 89 N CA 1.116 54.035 53.050 -0.219 0.000 0.893 89 N CB -0.135 38.071 38.487 -0.467 0.000 0.967 89 N HN 0.496 nan 8.380 nan 0.000 0.440 90 G N -0.679 108.067 108.800 -0.091 0.000 3.042 90 G HA2 -0.060 3.900 3.960 0.001 0.000 0.212 90 G HA3 -0.060 3.900 3.960 0.001 0.000 0.212 90 G C 1.058 175.920 174.900 -0.064 0.000 1.166 90 G CA -0.431 44.629 45.100 -0.066 0.000 0.767 90 G HN 0.126 nan 8.290 nan 0.000 0.546 91 F N 2.037 121.860 119.950 -0.211 0.000 2.046 91 F HA -0.153 4.374 4.527 0.001 0.000 0.297 91 F C 2.761 178.467 175.800 -0.157 0.000 1.123 91 F CA 1.920 59.793 58.000 -0.213 0.000 1.199 91 F CB -0.499 38.369 39.000 -0.221 0.000 0.972 91 F HN 0.199 nan 8.300 nan 0.000 0.474 92 S N -0.713 114.947 115.700 -0.066 0.000 2.374 92 S HA -0.229 4.241 4.470 0.001 0.000 0.227 92 S C 2.286 176.759 174.600 -0.211 0.000 1.037 92 S CA 1.903 60.012 58.200 -0.152 0.000 1.024 92 S CB -0.703 62.480 63.200 -0.028 0.000 0.861 92 S HN 0.515 nan 8.310 nan 0.000 0.456 93 S N 0.909 116.508 115.700 -0.168 0.000 2.368 93 S HA -0.056 4.415 4.470 0.001 0.000 0.224 93 S C 1.848 176.313 174.600 -0.225 0.000 1.029 93 S CA 1.514 59.619 58.200 -0.160 0.000 0.988 93 S CB -0.400 62.731 63.200 -0.115 0.000 0.838 93 S HN 0.552 nan 8.310 nan 0.000 0.462 94 K N 1.512 121.728 120.400 -0.307 0.000 2.057 94 K HA -0.023 4.298 4.320 0.001 0.000 0.207 94 K C 2.045 178.376 176.600 -0.449 0.000 1.049 94 K CA 1.566 57.603 56.287 -0.416 0.000 0.931 94 K CB -1.062 31.082 32.500 -0.594 0.000 0.714 94 K HN 0.361 nan 8.250 nan 0.000 0.440 95 c N 0.134 118.424 118.600 -0.518 0.000 2.429 95 c HA 0.008 4.579 4.570 0.001 0.000 0.277 95 c C 2.732 176.663 174.090 -0.264 0.000 1.262 95 c CA 0.892 56.958 56.329 -0.438 0.000 1.733 95 c CB -1.255 40.933 42.510 -0.537 0.000 2.010 95 c HN 0.632 nan 8.230 nan 0.000 0.483 96 A N 1.019 123.705 122.820 -0.224 0.000 2.019 96 A HA -0.131 4.190 4.320 0.001 0.000 0.219 96 A C 2.238 179.743 177.584 -0.132 0.000 1.164 96 A CA 2.085 54.033 52.037 -0.149 0.000 0.644 96 A CB -0.625 18.301 19.000 -0.122 0.000 0.805 96 A HN 0.725 nan 8.150 nan 0.000 0.449 97 S N -0.602 115.004 115.700 -0.156 0.000 2.496 97 S HA 0.200 4.671 4.470 0.001 0.000 0.224 97 S C 0.900 175.428 174.600 -0.120 0.000 0.996 97 S CA -0.207 57.915 58.200 -0.129 0.000 0.927 97 S CB -0.677 62.438 63.200 -0.141 0.000 0.774 97 S HN 0.407 nan 8.310 nan 0.000 0.524 98 L N 0.000 121.140 121.223 -0.139 0.000 2.949 98 L HA 0.000 4.341 4.340 0.001 0.000 0.249 98 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 98 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502