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_B 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 0.000 174.710 174.700 0.016 0.000 1.109 1 T CA 0.000 62.109 62.100 0.014 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 A N 0.731 123.560 122.820 0.015 0.000 2.561 2 A HA 0.380 4.700 4.320 -0.000 0.000 0.234 2 A C 0.856 178.448 177.584 0.014 0.000 1.055 2 A CA -0.047 51.999 52.037 0.015 0.000 0.756 2 A CB -0.487 18.520 19.000 0.012 0.000 0.986 2 A HN 1.007 nan 8.150 nan 0.000 0.505 3 c N 2.162 120.773 118.600 0.018 0.000 2.657 3 c HA 0.414 4.984 4.570 -0.000 0.000 0.420 3 c C 1.725 175.823 174.090 0.012 0.000 1.323 3 c CA 0.199 56.538 56.329 0.018 0.000 1.894 3 c CB -0.678 41.848 42.510 0.027 0.000 2.681 3 c HN 1.006 nan 8.230 nan 0.000 0.613 4 T N 0.643 115.202 114.554 0.009 0.000 2.754 4 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 4 T C 1.169 175.874 174.700 0.007 0.000 0.997 4 T CA -0.024 62.079 62.100 0.006 0.000 0.982 4 T CB 0.767 69.637 68.868 0.003 0.000 1.027 4 T HN 0.803 nan 8.240 nan 0.000 0.529 5 A N 0.691 123.513 122.820 0.002 0.000 1.908 5 A HA -0.032 4.287 4.320 -0.000 0.000 0.218 5 A C 2.524 180.111 177.584 0.006 0.000 1.181 5 A CA 2.195 54.231 52.037 -0.000 0.000 0.627 5 A CB -1.830 17.166 19.000 -0.006 0.000 0.818 5 A HN 0.921 nan 8.150 nan 0.000 0.445 6 T N 0.016 114.575 114.554 0.007 0.000 2.746 6 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 6 T C 2.059 176.772 174.700 0.022 0.000 1.039 6 T CA 1.806 63.914 62.100 0.013 0.000 1.142 6 T CB -0.262 68.611 68.868 0.009 0.000 0.866 6 T HN 0.639 nan 8.240 nan 0.000 0.444 7 Q N 0.482 120.294 119.800 0.020 0.000 2.167 7 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 7 Q C 2.561 178.586 176.000 0.041 0.000 0.970 7 Q CA 1.055 56.875 55.803 0.028 0.000 0.855 7 Q CB -0.131 28.620 28.738 0.021 0.000 0.911 7 Q HN 0.613 nan 8.270 nan 0.000 0.438 8 Q N -0.346 119.475 119.800 0.036 0.000 2.084 8 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 8 Q C 2.066 178.110 176.000 0.075 0.000 0.978 8 Q CA 1.664 57.495 55.803 0.045 0.000 0.844 8 Q CB -0.023 28.728 28.738 0.022 0.000 0.898 8 Q HN 0.310 nan 8.270 nan 0.000 0.426 9 T N 0.770 115.360 114.554 0.060 0.000 2.788 9 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 9 T C 1.854 176.637 174.700 0.139 0.000 1.044 9 T CA 1.182 63.338 62.100 0.093 0.000 1.139 9 T CB -0.236 68.662 68.868 0.050 0.000 0.867 9 T HN 0.396 nan 8.240 nan 0.000 0.454 10 A N 1.357 124.229 122.820 0.087 0.000 1.898 10 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 10 A C 2.640 180.266 177.584 0.071 0.000 1.181 10 A CA 1.716 53.796 52.037 0.071 0.000 0.620 10 A CB -1.066 17.963 19.000 0.050 0.000 0.819 10 A HN 0.493 nan 8.150 nan 0.000 0.442 11 A N -1.252 121.617 122.820 0.082 0.000 1.933 11 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 11 A C 2.122 179.751 177.584 0.075 0.000 1.175 11 A CA 1.722 53.803 52.037 0.073 0.000 0.628 11 A CB -0.861 18.185 19.000 0.077 0.000 0.814 11 A HN 0.808 nan 8.150 nan 0.000 0.444 12 Y N 1.036 121.333 120.300 -0.005 0.000 2.128 12 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 12 Y C 2.133 178.019 175.900 -0.023 0.000 1.154 12 Y CA 2.325 60.415 58.100 -0.017 0.000 1.149 12 Y CB -0.362 38.089 38.460 -0.016 0.000 0.976 12 Y HN 0.293 nan 8.280 nan 0.000 0.505 13 K N -0.729 119.558 120.400 -0.189 0.000 2.057 13 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 13 K C 2.047 178.514 176.600 -0.222 0.000 1.049 13 K CA 1.927 58.047 56.287 -0.278 0.000 0.931 13 K CB -0.396 32.062 32.500 -0.069 0.000 0.714 13 K HN 0.297 nan 8.250 nan 0.000 0.440 14 T N 1.922 116.406 114.554 -0.118 0.000 2.777 14 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 14 T C 1.848 176.474 174.700 -0.123 0.000 1.040 14 T CA 0.937 62.987 62.100 -0.083 0.000 1.141 14 T CB -0.144 68.713 68.868 -0.017 0.000 0.868 14 T HN 0.102 nan 8.240 nan 0.000 0.444 15 L N 0.706 121.843 121.223 -0.142 0.000 2.046 15 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 15 L C 2.667 179.379 176.870 -0.262 0.000 1.077 15 L CA 0.964 55.703 54.840 -0.168 0.000 0.747 15 L CB -0.812 41.180 42.059 -0.113 0.000 0.896 15 L HN 0.150 nan 8.230 nan 0.000 0.432 16 V N -0.868 118.831 119.914 -0.357 0.000 2.295 16 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 16 V C 2.732 178.676 176.094 -0.252 0.000 1.049 16 V CA 2.069 64.155 62.300 -0.357 0.000 1.024 16 V CB -0.411 31.102 31.823 -0.517 0.000 0.648 16 V HN 0.452 nan 8.190 nan 0.000 0.447 17 S N -0.369 115.203 115.700 -0.212 0.000 2.359 17 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 17 S C 1.970 176.492 174.600 -0.130 0.000 1.035 17 S CA 1.622 59.737 58.200 -0.141 0.000 1.018 17 S CB -0.275 62.863 63.200 -0.104 0.000 0.876 17 S HN 0.390 nan 8.310 nan 0.000 0.448 18 I N 1.616 122.097 120.570 -0.149 0.000 2.226 18 I HA -0.096 4.073 4.170 -0.000 0.000 0.245 18 I C 2.170 178.134 176.117 -0.255 0.000 1.100 18 I CA 1.176 62.394 61.300 -0.137 0.000 1.374 18 I CB -1.339 36.596 38.000 -0.109 0.000 1.057 18 I HN 0.362 nan 8.210 nan 0.000 0.413 19 L N 0.167 121.135 121.223 -0.425 0.000 2.353 19 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 19 L C 2.179 178.916 176.870 -0.221 0.000 1.133 19 L CA 0.679 55.197 54.840 -0.538 0.000 0.798 19 L CB -0.416 41.356 42.059 -0.478 0.000 0.922 19 L HN 0.165 nan 8.230 nan 0.000 0.445 20 S N -1.506 114.106 115.700 -0.146 0.000 2.527 20 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 20 S C 0.608 175.193 174.600 -0.025 0.000 0.985 20 S CA 0.255 58.411 58.200 -0.074 0.000 0.921 20 S CB -0.028 63.127 63.200 -0.075 0.000 0.772 20 S HN 0.284 nan 8.310 nan 0.000 0.529 21 E N 1.722 121.920 120.200 -0.003 0.000 2.249 21 E HA 0.209 4.558 4.350 -0.000 0.000 0.280 21 E C 0.872 177.524 176.600 0.088 0.000 1.016 21 E CA -0.114 56.310 56.400 0.040 0.000 0.830 21 E CB 1.448 31.177 29.700 0.048 0.000 1.081 21 E HN 0.289 nan 8.360 nan 0.000 0.395 22 S N 1.351 117.087 115.700 0.060 0.000 2.423 22 S HA -0.182 4.287 4.470 -0.000 0.000 0.231 22 S C 1.774 176.414 174.600 0.066 0.000 1.014 22 S CA 1.343 59.579 58.200 0.061 0.000 0.965 22 S CB -0.197 63.023 63.200 0.033 0.000 0.785 22 S HN 0.462 nan 8.310 nan 0.000 0.495 23 S N 1.054 116.793 115.700 0.065 0.000 2.419 23 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 23 S C 1.489 176.124 174.600 0.058 0.000 1.016 23 S CA 0.718 58.945 58.200 0.046 0.000 0.974 23 S CB -0.987 62.233 63.200 0.033 0.000 0.786 23 S HN 0.545 nan 8.310 nan 0.000 0.492 24 F N 3.928 123.868 119.950 -0.016 0.000 2.075 24 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 24 F C 2.650 178.445 175.800 -0.008 0.000 1.113 24 F CA 1.840 59.832 58.000 -0.012 0.000 1.218 24 F CB -0.821 38.169 39.000 -0.017 0.000 0.984 24 F HN 0.354 nan 8.300 nan 0.000 0.472 25 S N -0.542 115.148 115.700 -0.017 0.000 2.383 25 S HA -0.242 4.227 4.470 -0.000 0.000 0.227 25 S C 1.921 176.442 174.600 -0.133 0.000 1.026 25 S CA 1.081 59.215 58.200 -0.111 0.000 0.981 25 S CB -0.782 62.449 63.200 0.053 0.000 0.818 25 S HN 0.525 nan 8.310 nan 0.000 0.472 26 Q N 1.020 120.777 119.800 -0.072 0.000 2.119 26 Q HA -0.037 4.302 4.340 -0.000 0.000 0.201 26 Q C 2.342 178.292 176.000 -0.082 0.000 0.972 26 Q CA 1.622 57.392 55.803 -0.056 0.000 0.847 26 Q CB -1.165 27.559 28.738 -0.023 0.000 0.903 26 Q HN 0.683 nan 8.270 nan 0.000 0.433 27 c N -0.793 117.736 118.600 -0.119 0.000 2.429 27 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 27 c C 2.886 176.893 174.090 -0.138 0.000 1.262 27 c CA 1.385 57.646 56.329 -0.113 0.000 1.733 27 c CB -1.245 41.190 42.510 -0.125 0.000 2.010 27 c HN 0.676 nan 8.230 nan 0.000 0.483 28 S N 0.113 115.660 115.700 -0.255 0.000 2.368 28 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 28 S C 1.986 176.515 174.600 -0.118 0.000 1.030 28 S CA 1.755 59.817 58.200 -0.230 0.000 0.999 28 S CB -0.359 62.628 63.200 -0.356 0.000 0.844 28 S HN 0.780 nan 8.310 nan 0.000 0.459 29 K N 0.418 120.758 120.400 -0.101 0.000 2.097 29 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 29 K C 1.749 178.328 176.600 -0.034 0.000 1.050 29 K CA 1.472 57.725 56.287 -0.056 0.000 0.938 29 K CB -0.273 32.200 32.500 -0.045 0.000 0.718 29 K HN 0.364 nan 8.250 nan 0.000 0.442 30 D N 0.391 120.772 120.400 -0.032 0.000 2.144 30 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 30 D C 1.991 178.293 176.300 0.003 0.000 0.978 30 D CA 1.590 55.583 54.000 -0.011 0.000 0.833 30 D CB 0.006 40.802 40.800 -0.006 0.000 0.961 30 D HN 0.225 nan 8.370 nan 0.000 0.470 31 S N -1.725 113.978 115.700 0.005 0.000 2.502 31 S HA 0.324 4.794 4.470 -0.000 0.000 0.215 31 S C 1.771 176.396 174.600 0.042 0.000 1.009 31 S CA 0.644 58.862 58.200 0.029 0.000 0.908 31 S CB 0.925 64.152 63.200 0.045 0.000 0.801 31 S HN 0.267 nan 8.310 nan 0.000 0.505 32 G N 0.388 109.201 108.800 0.022 0.000 2.159 32 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 32 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 32 G C -0.226 174.705 174.900 0.052 0.000 0.977 32 G CA 0.461 45.574 45.100 0.021 0.000 0.652 32 G HN 0.712 nan 8.290 nan 0.000 0.531 33 Y N 1.101 121.353 120.300 -0.081 0.000 2.352 33 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 33 Y C -0.094 175.734 175.900 -0.121 0.000 0.992 33 Y CA -0.679 57.368 58.100 -0.088 0.000 1.100 33 Y CB 2.172 40.576 38.460 -0.094 0.000 1.192 33 Y HN 0.306 nan 8.280 nan 0.000 0.458 34 S N 7.117 122.408 115.700 -0.681 0.000 2.594 34 S HA 0.229 4.699 4.470 -0.000 0.000 0.296 34 S C 0.679 174.977 174.600 -0.504 0.000 1.124 34 S CA -0.832 57.083 58.200 -0.475 0.000 1.011 34 S CB 0.994 64.033 63.200 -0.268 0.000 1.016 34 S HN 1.049 nan 8.310 nan 0.000 0.485 35 M N 5.048 124.543 119.600 -0.174 0.000 2.279 35 M HA -0.048 4.431 4.480 -0.000 0.000 0.264 35 M C 0.766 177.064 176.300 -0.004 0.000 1.062 35 M CA 1.692 56.980 55.300 -0.020 0.000 1.099 35 M CB -0.327 32.427 32.600 0.257 0.000 1.394 35 M HN 0.816 nan 8.290 nan 0.000 0.426 36 L N -0.355 120.914 121.223 0.077 0.000 2.056 36 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 36 L C 2.376 179.228 176.870 -0.031 0.000 1.078 36 L CA 1.944 56.809 54.840 0.041 0.000 0.749 36 L CB -0.832 41.285 42.059 0.096 0.000 0.901 36 L HN 0.482 nan 8.230 nan 0.000 0.433 37 T N -3.974 110.529 114.554 -0.085 0.000 2.971 37 T HA 0.351 4.701 4.350 -0.000 0.000 0.252 37 T C 0.819 175.445 174.700 -0.123 0.000 1.022 37 T CA 0.169 62.216 62.100 -0.089 0.000 0.980 37 T CB 0.092 68.915 68.868 -0.075 0.000 1.044 37 T HN 0.133 nan 8.240 nan 0.000 0.501 38 A N 2.535 125.219 122.820 -0.227 0.000 2.524 38 A HA 0.443 4.763 4.320 -0.000 0.000 0.250 38 A C 1.448 178.981 177.584 -0.084 0.000 1.078 38 A CA 0.358 52.257 52.037 -0.229 0.000 0.761 38 A CB -0.080 18.574 19.000 -0.577 0.000 1.012 38 A HN 0.563 nan 8.150 nan 0.000 0.500 39 T N -0.641 113.898 114.554 -0.025 0.000 3.086 39 T HA 0.559 4.909 4.350 -0.000 0.000 0.250 39 T C 0.397 175.117 174.700 0.034 0.000 1.074 39 T CA 0.516 62.617 62.100 0.002 0.000 0.988 39 T CB -0.215 68.655 68.868 0.002 0.000 0.988 39 T HN 1.555 nan 8.240 nan 0.000 0.530 40 A N 0.514 123.378 122.820 0.075 0.000 2.593 40 A HA 0.739 5.058 4.320 -0.000 0.000 0.290 40 A C -0.733 176.954 177.584 0.171 0.000 1.126 40 A CA -1.027 51.068 52.037 0.098 0.000 0.695 40 A CB 0.804 19.856 19.000 0.086 0.000 1.290 40 A HN 0.318 nan 8.150 nan 0.000 0.414 41 L N 0.884 122.170 121.223 0.104 0.000 2.476 41 L HA 0.272 4.611 4.340 -0.000 0.000 0.264 41 L C -1.951 174.866 176.870 -0.089 0.000 1.224 41 L CA -1.460 53.403 54.840 0.038 0.000 0.821 41 L CB 0.299 42.402 42.059 0.074 0.000 1.101 41 L HN 0.433 nan 8.230 nan 0.000 0.488 42 P HA 0.037 nan 4.420 nan 0.000 0.268 42 P C -0.605 176.562 177.300 -0.222 0.000 1.205 42 P CA -0.271 62.358 63.100 -0.786 0.000 0.771 42 P CB 0.472 31.296 31.700 -1.460 0.000 0.858 43 T N -0.566 113.938 114.554 -0.084 0.000 2.788 43 T HA 0.132 4.481 4.350 -0.000 0.000 0.287 43 T C 1.255 176.035 174.700 0.134 0.000 1.007 43 T CA -0.448 61.684 62.100 0.053 0.000 1.005 43 T CB 0.312 69.208 68.868 0.046 0.000 1.012 43 T HN 0.174 nan 8.240 nan 0.000 0.530 44 N N 0.533 119.320 118.700 0.145 0.000 2.223 44 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 44 N C 2.125 177.704 175.510 0.115 0.000 1.016 44 N CA 1.304 54.448 53.050 0.156 0.000 0.863 44 N CB -0.915 37.611 38.487 0.064 0.000 0.983 44 N HN 0.811 nan 8.380 nan 0.000 0.429 45 A N 1.029 123.891 122.820 0.070 0.000 1.930 45 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 45 A C 2.132 179.745 177.584 0.047 0.000 1.175 45 A CA 1.158 53.224 52.037 0.049 0.000 0.627 45 A CB -0.428 18.593 19.000 0.036 0.000 0.815 45 A HN 0.324 nan 8.150 nan 0.000 0.443 46 Q N -2.012 117.804 119.800 0.027 0.000 2.123 46 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 46 Q C 1.869 177.856 176.000 -0.022 0.000 0.966 46 Q CA 1.364 57.157 55.803 -0.017 0.000 0.845 46 Q CB -0.265 28.424 28.738 -0.082 0.000 0.907 46 Q HN 0.768 nan 8.270 nan 0.000 0.439 47 Y N 1.523 121.805 120.300 -0.030 0.000 2.181 47 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 47 Y C 2.056 177.939 175.900 -0.029 0.000 1.146 47 Y CA 1.214 59.298 58.100 -0.027 0.000 1.164 47 Y CB 0.052 38.472 38.460 -0.066 0.000 0.982 47 Y HN -0.019 nan 8.280 nan 0.000 0.515 48 K N -0.269 120.212 120.400 0.136 0.000 2.063 48 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 48 K C 1.998 178.634 176.600 0.060 0.000 1.048 48 K CA 1.591 57.915 56.287 0.062 0.000 0.928 48 K CB -0.444 32.078 32.500 0.037 0.000 0.713 48 K HN 0.313 nan 8.250 nan 0.000 0.442 49 L N 0.340 121.601 121.223 0.063 0.000 2.072 49 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 49 L C 2.537 179.457 176.870 0.082 0.000 1.079 49 L CA 1.059 55.932 54.840 0.055 0.000 0.752 49 L CB -0.309 41.774 42.059 0.040 0.000 0.906 49 L HN 0.223 nan 8.230 nan 0.000 0.436 50 M N -1.106 118.564 119.600 0.118 0.000 2.117 50 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 50 M C 2.480 178.974 176.300 0.323 0.000 1.065 50 M CA 1.487 56.905 55.300 0.197 0.000 1.114 50 M CB -0.627 32.121 32.600 0.246 0.000 1.361 50 M HN 0.382 nan 8.290 nan 0.000 0.408 51 c N 0.158 118.912 118.600 0.256 0.000 2.422 51 c HA -0.061 4.508 4.570 -0.000 0.000 0.279 51 c C 2.948 177.105 174.090 0.111 0.000 1.305 51 c CA 1.059 57.473 56.329 0.141 0.000 1.757 51 c CB -1.356 41.106 42.510 -0.080 0.000 1.962 51 c HN 0.634 nan 8.230 nan 0.000 0.499 52 A N -0.403 122.466 122.820 0.082 0.000 2.081 52 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 52 A C 1.428 179.047 177.584 0.058 0.000 1.158 52 A CA 0.764 52.833 52.037 0.053 0.000 0.724 52 A CB -0.365 18.655 19.000 0.033 0.000 0.826 52 A HN 0.467 nan 8.150 nan 0.000 0.463 53 S N 0.000 115.744 115.700 0.073 0.000 2.510 53 S HA 0.193 4.663 4.470 -0.000 0.000 0.279 53 S C 1.230 175.859 174.600 0.048 0.000 1.284 53 S CA 0.332 58.563 58.200 0.051 0.000 1.059 53 S CB 0.455 63.681 63.200 0.043 0.000 0.901 53 S HN 0.419 nan 8.310 nan 0.000 0.491 54 T N 5.505 120.077 114.554 0.030 0.000 2.746 54 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 54 T C 2.126 176.834 174.700 0.012 0.000 1.039 54 T CA 1.624 63.737 62.100 0.023 0.000 1.142 54 T CB -0.596 68.281 68.868 0.015 0.000 0.866 54 T HN 0.815 nan 8.240 nan 0.000 0.444 55 A N 0.639 123.462 122.820 0.005 0.000 1.883 55 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 55 A C 2.716 180.287 177.584 -0.022 0.000 1.186 55 A CA 1.738 53.771 52.037 -0.007 0.000 0.624 55 A CB -1.337 17.654 19.000 -0.015 0.000 0.822 55 A HN 0.642 nan 8.150 nan 0.000 0.444 56 c N -0.361 118.226 118.600 -0.022 0.000 2.425 56 c HA -0.087 4.482 4.570 -0.000 0.000 0.277 56 c C 2.665 176.677 174.090 -0.129 0.000 1.280 56 c CA 0.971 57.261 56.329 -0.064 0.000 1.744 56 c CB -1.682 40.824 42.510 -0.008 0.000 1.989 56 c HN 0.643 nan 8.230 nan 0.000 0.491 57 N N 0.461 119.141 118.700 -0.033 0.000 2.120 57 N HA -0.134 4.605 4.740 -0.000 0.000 0.188 57 N C 1.676 177.148 175.510 -0.065 0.000 1.024 57 N CA 1.779 54.817 53.050 -0.020 0.000 0.852 57 N CB -0.302 38.224 38.487 0.066 0.000 1.003 57 N HN 0.507 nan 8.380 nan 0.000 0.424 58 T N 1.863 116.394 114.554 -0.037 0.000 2.746 58 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 58 T C 1.927 176.600 174.700 -0.045 0.000 1.039 58 T CA 0.914 62.996 62.100 -0.029 0.000 1.142 58 T CB -0.115 68.748 68.868 -0.009 0.000 0.866 58 T HN 0.257 nan 8.240 nan 0.000 0.444 59 M N 0.594 120.162 119.600 -0.053 0.000 2.086 59 M HA -0.094 4.385 4.480 -0.000 0.000 0.261 59 M C 1.859 178.103 176.300 -0.094 0.000 1.067 59 M CA 1.691 56.972 55.300 -0.033 0.000 1.116 59 M CB -0.211 32.392 32.600 0.004 0.000 1.348 59 M HN 0.117 nan 8.290 nan 0.000 0.407 60 I N 0.749 121.179 120.570 -0.232 0.000 2.226 60 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 60 I C 2.343 178.349 176.117 -0.186 0.000 1.100 60 I CA 1.427 62.525 61.300 -0.336 0.000 1.374 60 I CB -1.454 36.082 38.000 -0.772 0.000 1.057 60 I HN 0.343 nan 8.210 nan 0.000 0.413 61 K N 1.799 122.123 120.400 -0.128 0.000 2.063 61 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 61 K C 2.007 178.578 176.600 -0.048 0.000 1.048 61 K CA 1.630 57.877 56.287 -0.066 0.000 0.928 61 K CB -0.139 32.339 32.500 -0.037 0.000 0.713 61 K HN 0.193 nan 8.250 nan 0.000 0.442 62 K N -0.015 120.360 120.400 -0.042 0.000 2.057 62 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 62 K C 2.147 178.735 176.600 -0.020 0.000 1.050 62 K CA 1.667 57.940 56.287 -0.023 0.000 0.935 62 K CB -0.215 32.276 32.500 -0.014 0.000 0.715 62 K HN 0.167 nan 8.250 nan 0.000 0.439 63 I N 0.722 121.276 120.570 -0.026 0.000 2.179 63 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 63 I C 2.208 178.317 176.117 -0.013 0.000 1.088 63 I CA 1.034 62.330 61.300 -0.007 0.000 1.357 63 I CB -0.313 37.691 38.000 0.006 0.000 1.051 63 I HN -0.073 nan 8.210 nan 0.000 0.409 64 V N 1.161 121.047 119.914 -0.046 0.000 2.332 64 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 64 V C 2.633 178.719 176.094 -0.015 0.000 1.055 64 V CA 2.059 64.327 62.300 -0.054 0.000 1.038 64 V CB -1.002 30.776 31.823 -0.075 0.000 0.651 64 V HN 0.524 nan 8.190 nan 0.000 0.450 65 A N -0.774 122.040 122.820 -0.010 0.000 2.119 65 A HA 0.021 4.340 4.320 -0.000 0.000 0.217 65 A C 2.009 179.602 177.584 0.014 0.000 1.153 65 A CA 1.030 53.069 52.037 0.003 0.000 0.692 65 A CB -0.384 18.615 19.000 -0.003 0.000 0.799 65 A HN 0.543 nan 8.150 nan 0.000 0.458 66 L N -0.440 120.792 121.223 0.015 0.000 2.591 66 L HA 0.042 4.382 4.340 -0.000 0.000 0.228 66 L C -0.248 176.649 176.870 0.045 0.000 1.133 66 L CA -0.279 54.573 54.840 0.020 0.000 0.880 66 L CB -0.497 41.567 42.059 0.008 0.000 1.033 66 L HN 0.359 nan 8.230 nan 0.000 0.450 67 N N 0.388 119.129 118.700 0.068 0.000 2.642 67 N HA -0.116 4.623 4.740 -0.000 0.000 0.269 67 N C -2.157 173.437 175.510 0.141 0.000 1.073 67 N CA 0.372 53.496 53.050 0.124 0.000 0.748 67 N CB -1.028 37.520 38.487 0.102 0.000 0.894 67 N HN 0.291 nan 8.380 nan 0.000 0.548 68 P HA 0.170 nan 4.420 nan 0.000 0.269 68 P C -2.368 175.047 177.300 0.192 0.000 1.215 68 P CA -0.760 62.435 63.100 0.158 0.000 0.780 68 P CB 0.172 31.968 31.700 0.160 0.000 0.898 69 P HA 0.038 nan 4.420 nan 0.000 0.271 69 P C -0.228 177.120 177.300 0.080 0.000 1.218 69 P CA 0.143 63.284 63.100 0.068 0.000 0.780 69 P CB 0.434 32.163 31.700 0.049 0.000 0.901 70 D N 2.265 122.639 120.400 -0.042 0.000 2.741 70 D HA 0.201 4.841 4.640 -0.000 0.000 0.233 70 D C 0.020 176.314 176.300 -0.010 0.000 1.160 70 D CA -0.483 53.476 54.000 -0.068 0.000 1.003 70 D CB -1.012 39.565 40.800 -0.371 0.000 1.064 70 D HN 0.381 nan 8.370 nan 0.000 0.503 71 c N -1.100 117.525 118.600 0.042 0.000 3.323 71 c HA 0.532 5.101 4.570 -0.000 0.000 0.324 71 c C -0.735 173.388 174.090 0.055 0.000 1.428 71 c CA -1.030 55.320 56.329 0.036 0.000 1.368 71 c CB 1.671 44.194 42.510 0.022 0.000 1.731 71 c HN 0.241 nan 8.230 nan 0.000 0.455 72 D N 1.904 122.329 120.400 0.043 0.000 2.352 72 D HA 0.397 5.036 4.640 -0.000 0.000 0.245 72 D C -0.464 175.859 176.300 0.037 0.000 1.224 72 D CA 0.358 54.384 54.000 0.044 0.000 0.879 72 D CB 1.311 42.133 40.800 0.036 0.000 1.057 72 D HN 0.556 nan 8.370 nan 0.000 0.491 73 L N 2.352 123.600 121.223 0.042 0.000 2.312 73 L HA 0.245 4.585 4.340 -0.000 0.000 0.281 73 L C 0.033 176.919 176.870 0.026 0.000 1.070 73 L CA -0.080 54.782 54.840 0.036 0.000 0.805 73 L CB 1.469 43.556 42.059 0.046 0.000 1.174 73 L HN 0.099 nan 8.230 nan 0.000 0.434 74 T N 4.667 119.234 114.554 0.021 0.000 2.727 74 T HA 0.282 4.632 4.350 -0.000 0.000 0.298 74 T C -0.105 174.604 174.700 0.015 0.000 0.942 74 T CA -0.369 61.740 62.100 0.014 0.000 0.997 74 T CB 0.448 69.322 68.868 0.011 0.000 0.917 74 T HN 0.375 nan 8.240 nan 0.000 0.487 75 V N 8.381 128.300 119.914 0.009 0.000 2.425 75 V HA 0.054 4.173 4.120 -0.000 0.000 0.276 75 V C -1.161 174.937 176.094 0.007 0.000 1.017 75 V CA -1.220 61.084 62.300 0.007 0.000 1.062 75 V CB 0.761 32.581 31.823 -0.005 0.000 0.997 75 V HN 0.699 nan 8.190 nan 0.000 0.476 76 P HA -0.210 nan 4.420 nan 0.000 0.215 76 P C 1.866 179.169 177.300 0.004 0.000 1.163 76 P CA 2.165 65.272 63.100 0.011 0.000 0.894 76 P CB 0.000 31.716 31.700 0.025 0.000 0.791 77 T N -3.743 110.813 114.554 0.003 0.000 2.857 77 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 77 T C 1.898 176.593 174.700 -0.009 0.000 1.048 77 T CA 1.632 63.730 62.100 -0.003 0.000 1.139 77 T CB -1.014 67.853 68.868 -0.002 0.000 0.874 77 T HN 0.218 nan 8.240 nan 0.000 0.455 78 S N 0.009 115.701 115.700 -0.013 0.000 2.497 78 S HA 0.496 4.966 4.470 -0.000 0.000 0.221 78 S C 2.044 176.637 174.600 -0.012 0.000 1.037 78 S CA 0.589 58.777 58.200 -0.020 0.000 0.920 78 S CB -0.243 62.937 63.200 -0.035 0.000 0.800 78 S HN 1.248 nan 8.310 nan 0.000 0.505 79 G N 0.948 109.744 108.800 -0.007 0.000 2.176 79 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.253 79 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.253 79 G C -0.092 174.808 174.900 0.000 0.000 0.979 79 G CA 0.173 45.272 45.100 -0.002 0.000 0.641 79 G HN 0.756 nan 8.290 nan 0.000 0.530 80 L N 1.666 122.887 121.223 -0.003 0.000 2.453 80 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 80 L C 0.429 177.301 176.870 0.003 0.000 1.182 80 L CA -0.224 54.617 54.840 0.001 0.000 0.858 80 L CB 1.319 43.376 42.059 -0.003 0.000 1.120 80 L HN 0.117 nan 8.230 nan 0.000 0.474 81 V N 7.208 127.128 119.914 0.010 0.000 2.370 81 V HA 0.523 4.643 4.120 -0.000 0.000 0.279 81 V C 0.036 176.141 176.094 0.019 0.000 1.029 81 V CA -0.401 61.908 62.300 0.015 0.000 0.870 81 V CB 0.882 32.716 31.823 0.019 0.000 0.984 81 V HN 0.821 nan 8.190 nan 0.000 0.451 82 L N 1.497 122.732 121.223 0.019 0.000 2.540 82 L HA 0.751 5.091 4.340 -0.000 0.000 0.256 82 L C -1.218 175.686 176.870 0.057 0.000 1.001 82 L CA -0.763 54.094 54.840 0.029 0.000 0.843 82 L CB 2.515 44.563 42.059 -0.018 0.000 1.436 82 L HN 0.404 nan 8.230 nan 0.000 0.410 83 D N 1.410 121.867 120.400 0.096 0.000 2.411 83 D HA 0.256 4.896 4.640 -0.000 0.000 0.225 83 D C 0.896 177.313 176.300 0.195 0.000 1.156 83 D CA -0.221 53.862 54.000 0.138 0.000 0.874 83 D CB 1.941 42.833 40.800 0.153 0.000 1.034 83 D HN 0.495 nan 8.370 nan 0.000 0.502 84 V N 4.663 124.689 119.914 0.186 0.000 2.490 84 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 84 V C 1.969 178.227 176.094 0.273 0.000 1.061 84 V CA 1.286 63.730 62.300 0.241 0.000 1.064 84 V CB -0.977 30.954 31.823 0.179 0.000 0.670 84 V HN 0.624 nan 8.190 nan 0.000 0.461 85 Y N 1.631 122.010 120.300 0.131 0.000 2.145 85 Y HA -0.256 4.294 4.550 -0.001 0.000 0.286 85 Y C 2.667 178.634 175.900 0.112 0.000 1.145 85 Y CA 2.351 60.512 58.100 0.102 0.000 1.148 85 Y CB -0.463 38.040 38.460 0.071 0.000 0.981 85 Y HN 0.205 nan 8.280 nan 0.000 0.507 86 T N 0.053 114.767 114.554 0.266 0.000 2.777 86 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 86 T C 1.425 176.209 174.700 0.139 0.000 1.040 86 T CA 1.576 63.782 62.100 0.176 0.000 1.141 86 T CB -0.805 68.192 68.868 0.215 0.000 0.868 86 T HN 0.576 nan 8.240 nan 0.000 0.444 87 Y N 2.369 122.718 120.300 0.081 0.000 2.097 87 Y HA -0.126 4.423 4.550 -0.000 0.000 0.282 87 Y C 2.510 178.475 175.900 0.109 0.000 1.152 87 Y CA 1.219 59.387 58.100 0.114 0.000 1.136 87 Y CB -0.902 37.628 38.460 0.117 0.000 0.975 87 Y HN 0.158 nan 8.280 nan 0.000 0.498 88 A N 0.484 123.235 122.820 -0.116 0.000 1.872 88 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 88 A C 2.102 179.582 177.584 -0.173 0.000 1.187 88 A CA 1.631 53.513 52.037 -0.259 0.000 0.614 88 A CB -0.793 18.127 19.000 -0.134 0.000 0.826 88 A HN 0.635 nan 8.150 nan 0.000 0.442 89 N N -0.099 118.462 118.700 -0.231 0.000 2.396 89 N HA -0.081 4.658 4.740 -0.000 0.000 0.180 89 N C 1.518 176.961 175.510 -0.112 0.000 1.028 89 N CA 1.114 54.021 53.050 -0.237 0.000 0.893 89 N CB -0.137 38.045 38.487 -0.508 0.000 0.967 89 N HN 0.498 nan 8.380 nan 0.000 0.440 90 G N -0.735 108.025 108.800 -0.067 0.000 3.042 90 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.212 90 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.212 90 G C 1.073 175.952 174.900 -0.034 0.000 1.166 90 G CA -0.429 44.649 45.100 -0.036 0.000 0.767 90 G HN 0.131 nan 8.290 nan 0.000 0.546 91 F N 2.070 121.918 119.950 -0.170 0.000 2.046 91 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 91 F C 2.782 178.506 175.800 -0.126 0.000 1.123 91 F CA 1.938 59.841 58.000 -0.161 0.000 1.199 91 F CB -0.479 38.404 39.000 -0.194 0.000 0.972 91 F HN 0.201 nan 8.300 nan 0.000 0.474 92 S N -0.799 114.865 115.700 -0.059 0.000 2.365 92 S HA -0.240 4.229 4.470 -0.000 0.000 0.225 92 S C 2.352 176.827 174.600 -0.207 0.000 1.039 92 S CA 1.936 60.050 58.200 -0.144 0.000 1.033 92 S CB -0.805 62.381 63.200 -0.023 0.000 0.887 92 S HN 0.505 nan 8.310 nan 0.000 0.447 93 S N 0.855 116.459 115.700 -0.159 0.000 2.356 93 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 93 S C 1.864 176.333 174.600 -0.219 0.000 1.032 93 S CA 1.671 59.780 58.200 -0.152 0.000 1.005 93 S CB -0.443 62.694 63.200 -0.104 0.000 0.867 93 S HN 0.577 nan 8.310 nan 0.000 0.449 94 K N 1.316 121.539 120.400 -0.296 0.000 2.032 94 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 94 K C 2.106 178.439 176.600 -0.444 0.000 1.048 94 K CA 1.761 57.803 56.287 -0.408 0.000 0.927 94 K CB -1.091 31.051 32.500 -0.596 0.000 0.712 94 K HN 0.381 nan 8.250 nan 0.000 0.441 95 c N 0.099 118.386 118.600 -0.521 0.000 2.413 95 c HA -0.040 4.530 4.570 -0.000 0.000 0.276 95 c C 2.749 176.682 174.090 -0.262 0.000 1.236 95 c CA 0.985 57.051 56.329 -0.438 0.000 1.735 95 c CB -1.329 40.856 42.510 -0.541 0.000 2.031 95 c HN 0.644 nan 8.230 nan 0.000 0.474 96 A N 0.982 123.670 122.820 -0.221 0.000 2.024 96 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 96 A C 2.190 179.698 177.584 -0.127 0.000 1.164 96 A CA 2.204 54.154 52.037 -0.145 0.000 0.643 96 A CB -0.638 18.291 19.000 -0.118 0.000 0.806 96 A HN 0.752 nan 8.150 nan 0.000 0.451 97 S N -0.975 114.634 115.700 -0.151 0.000 2.558 97 S HA 0.299 4.769 4.470 -0.000 0.000 0.217 97 S C 0.756 175.286 174.600 -0.118 0.000 0.975 97 S CA -0.345 57.781 58.200 -0.124 0.000 0.912 97 S CB -0.547 62.574 63.200 -0.132 0.000 0.776 97 S HN 0.397 nan 8.310 nan 0.000 0.526 98 L N 0.000 121.142 121.223 -0.135 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 98 L CB 0.000 41.990 42.059 -0.116 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502