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 2pos_1_B DATA FIRST_RESID 1 DATA SEQUENCE WEETKEcAFT EFFKLAPLAS NPALSVcQDA SGWQMLPPAG YPTPEQLKLM DATA SEQUENCE cGTAEcFTLI DAIKALNPND cILVFGDVRL NVKKLVTEFE PScF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.526 176.519 0.012 0.000 1.175 1 W CA 0.000 57.351 57.345 0.010 0.000 1.226 1 W CB 0.000 29.471 29.460 0.019 0.000 1.126 2 E N 1.575 121.956 120.200 0.302 0.000 2.299 2 E HA 0.119 4.467 4.350 -0.003 0.000 0.272 2 E C 0.455 177.150 176.600 0.158 0.000 1.043 2 E CA 0.831 57.333 56.400 0.170 0.000 0.895 2 E CB 0.788 30.568 29.700 0.133 0.000 1.011 2 E HN 0.347 nan 8.360 nan 0.000 0.432 3 E N 2.536 122.805 120.200 0.115 0.000 2.511 3 E HA 0.057 4.405 4.350 -0.003 0.000 0.209 3 E C 0.642 177.287 176.600 0.075 0.000 0.986 3 E CA 0.815 57.274 56.400 0.099 0.000 0.974 3 E CB 0.892 30.643 29.700 0.086 0.000 1.030 3 E HN 0.699 nan 8.360 nan 0.000 0.490 4 T N -2.869 111.724 114.554 0.065 0.000 3.048 4 T HA 0.145 4.493 4.350 -0.003 0.000 0.254 4 T C 0.959 175.688 174.700 0.048 0.000 0.942 4 T CA -0.296 61.835 62.100 0.053 0.000 0.931 4 T CB 0.401 69.295 68.868 0.044 0.000 1.220 4 T HN -0.147 nan 8.240 nan 0.000 0.503 5 K N 2.554 122.982 120.400 0.047 0.000 2.436 5 K HA 0.088 4.406 4.320 -0.003 0.000 0.282 5 K C -0.425 176.197 176.600 0.037 0.000 1.044 5 K CA 0.086 56.398 56.287 0.041 0.000 1.028 5 K CB 0.302 32.825 32.500 0.039 0.000 0.919 5 K HN 0.398 nan 8.250 nan 0.000 0.474 6 E N 3.188 123.410 120.200 0.037 0.000 2.360 6 E HA 0.032 4.380 4.350 -0.003 0.000 0.269 6 E C -0.222 176.389 176.600 0.018 0.000 1.022 6 E CA -0.635 55.785 56.400 0.034 0.000 0.887 6 E CB 0.764 30.498 29.700 0.057 0.000 0.990 6 E HN 0.588 nan 8.360 nan 0.000 0.426 7 c N 2.660 121.248 118.600 -0.020 0.000 2.689 7 c HA 0.291 4.859 4.570 -0.003 0.000 0.409 7 c C 1.017 175.108 174.090 0.001 0.000 1.293 7 c CA -0.609 55.688 56.329 -0.052 0.000 2.136 7 c CB -0.279 42.126 42.510 -0.174 0.000 2.719 7 c HN 0.764 nan 8.230 nan 0.000 0.644 8 A N 1.682 124.512 122.820 0.018 0.000 2.425 8 A HA 0.301 4.619 4.320 -0.003 0.000 0.242 8 A C 0.719 178.359 177.584 0.094 0.000 1.077 8 A CA -0.264 51.823 52.037 0.084 0.000 0.781 8 A CB -0.165 18.885 19.000 0.085 0.000 1.020 8 A HN 0.904 nan 8.150 nan 0.000 0.494 9 F N 1.579 121.566 119.950 0.061 0.000 2.307 9 F HA -0.181 4.345 4.527 -0.003 0.000 0.301 9 F C 2.607 178.359 175.800 -0.080 0.000 1.076 9 F CA 2.448 60.496 58.000 0.080 0.000 1.383 9 F CB -0.171 38.835 39.000 0.010 0.000 1.055 9 F HN 0.679 nan 8.300 nan 0.000 0.526 10 T N -2.997 111.632 114.554 0.124 0.000 2.977 10 T HA -0.164 4.184 4.350 -0.003 0.000 0.271 10 T C 1.685 176.374 174.700 -0.019 0.000 1.105 10 T CA 1.146 63.347 62.100 0.169 0.000 1.116 10 T CB -0.347 68.670 68.868 0.248 0.000 0.878 10 T HN 0.240 nan 8.240 nan 0.000 0.509 11 E N 0.589 120.686 120.200 -0.172 0.000 2.204 11 E HA 0.028 4.376 4.350 -0.003 0.000 0.194 11 E C 1.588 177.928 176.600 -0.433 0.000 0.989 11 E CA 0.633 56.864 56.400 -0.281 0.000 0.824 11 E CB -0.377 29.118 29.700 -0.342 0.000 0.756 11 E HN 0.657 nan 8.360 nan 0.000 0.477 12 F N -0.010 119.601 119.950 -0.566 0.000 2.113 12 F HA -0.109 4.416 4.527 -0.002 0.000 0.297 12 F C 2.151 177.712 175.800 -0.399 0.000 1.103 12 F CA 0.955 58.556 58.000 -0.666 0.000 1.248 12 F CB -0.580 37.698 39.000 -1.203 0.000 0.999 12 F HN -0.010 nan 8.300 nan 0.000 0.475 13 F N 0.325 120.278 119.950 0.005 0.000 2.269 13 F HA -0.168 4.357 4.527 -0.003 0.000 0.301 13 F C 2.317 178.109 175.800 -0.013 0.000 1.082 13 F CA 0.794 58.809 58.000 0.025 0.000 1.360 13 F CB -0.485 38.559 39.000 0.074 0.000 1.041 13 F HN -0.106 nan 8.300 nan 0.000 0.512 14 K N 1.341 121.804 120.400 0.105 0.000 2.280 14 K HA -0.148 4.170 4.320 -0.003 0.000 0.202 14 K C 1.603 178.203 176.600 0.001 0.000 1.047 14 K CA 0.970 57.278 56.287 0.035 0.000 0.942 14 K CB -0.185 32.300 32.500 -0.024 0.000 0.739 14 K HN 0.355 nan 8.250 nan 0.000 0.457 15 L N 0.185 121.394 121.223 -0.023 0.000 2.554 15 L HA 0.049 4.388 4.340 -0.003 0.000 0.226 15 L C 2.325 179.187 176.870 -0.013 0.000 1.137 15 L CA 0.272 55.084 54.840 -0.046 0.000 0.863 15 L CB -0.329 41.672 42.059 -0.096 0.000 0.985 15 L HN 0.198 nan 8.230 nan 0.000 0.451 16 A N 1.404 124.244 122.820 0.032 0.000 1.927 16 A HA -0.162 4.156 4.320 -0.003 0.000 0.220 16 A C 0.050 177.640 177.584 0.010 0.000 1.185 16 A CA 1.768 53.827 52.037 0.037 0.000 0.639 16 A CB -1.740 17.299 19.000 0.065 0.000 0.820 16 A HN 0.302 nan 8.150 nan 0.000 0.451 17 P HA -0.102 nan 4.420 nan 0.000 0.221 17 P C 1.207 178.501 177.300 -0.010 0.000 1.145 17 P CA 0.706 63.805 63.100 -0.002 0.000 0.795 17 P CB -0.177 31.523 31.700 -0.001 0.000 0.775 18 L N -1.168 120.043 121.223 -0.020 0.000 2.201 18 L HA -0.119 4.219 4.340 -0.003 0.000 0.212 18 L C 2.421 179.274 176.870 -0.029 0.000 1.105 18 L CA 1.121 55.943 54.840 -0.030 0.000 0.775 18 L CB -1.141 40.888 42.059 -0.050 0.000 0.913 18 L HN -0.036 nan 8.230 nan 0.000 0.440 19 A N 0.354 123.159 122.820 -0.025 0.000 1.986 19 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 19 A C 2.360 179.934 177.584 -0.017 0.000 1.171 19 A CA 2.154 54.177 52.037 -0.023 0.000 0.640 19 A CB -0.489 18.503 19.000 -0.014 0.000 0.811 19 A HN 0.534 nan 8.150 nan 0.000 0.451 20 S N -1.140 114.553 115.700 -0.012 0.000 2.557 20 S HA 0.119 4.587 4.470 -0.003 0.000 0.223 20 S C 0.375 174.972 174.600 -0.006 0.000 0.969 20 S CA -0.341 57.855 58.200 -0.007 0.000 0.927 20 S CB -0.295 62.902 63.200 -0.004 0.000 0.806 20 S HN 0.440 nan 8.310 nan 0.000 0.489 21 N N 3.436 122.132 118.700 -0.008 0.000 2.408 21 N HA 0.258 4.997 4.740 -0.003 0.000 0.257 21 N C -1.702 173.807 175.510 -0.002 0.000 1.064 21 N CA -1.780 51.267 53.050 -0.004 0.000 0.952 21 N CB 1.560 40.044 38.487 -0.006 0.000 1.093 21 N HN 0.054 nan 8.380 nan 0.000 0.490 22 P HA -0.094 nan 4.420 nan 0.000 0.221 22 P C 0.763 178.070 177.300 0.011 0.000 1.145 22 P CA 0.754 63.858 63.100 0.007 0.000 0.795 22 P CB 0.219 31.925 31.700 0.010 0.000 0.775 23 A N -0.313 122.516 122.820 0.015 0.000 2.015 23 A HA -0.126 4.193 4.320 -0.003 0.000 0.219 23 A C 2.143 179.737 177.584 0.017 0.000 1.163 23 A CA 0.960 53.011 52.037 0.023 0.000 0.646 23 A CB -1.422 17.595 19.000 0.028 0.000 0.806 23 A HN 0.160 nan 8.150 nan 0.000 0.448 24 L N 0.923 122.146 121.223 0.000 0.000 1.970 24 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 24 L C 2.846 179.705 176.870 -0.017 0.000 1.071 24 L CA 3.037 57.866 54.840 -0.017 0.000 0.751 24 L CB -0.738 41.297 42.059 -0.040 0.000 0.889 24 L HN 0.492 nan 8.230 nan 0.000 0.432 25 S N -1.792 113.900 115.700 -0.014 0.000 2.383 25 S HA -0.139 4.329 4.470 -0.003 0.000 0.227 25 S C 1.927 176.532 174.600 0.007 0.000 1.026 25 S CA 1.259 59.453 58.200 -0.011 0.000 0.981 25 S CB -1.221 61.974 63.200 -0.009 0.000 0.818 25 S HN 0.271 nan 8.310 nan 0.000 0.472 26 V N 1.328 121.253 119.914 0.019 0.000 2.295 26 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 26 V C 2.931 179.054 176.094 0.049 0.000 1.049 26 V CA 1.633 63.953 62.300 0.033 0.000 1.024 26 V CB -1.270 30.576 31.823 0.037 0.000 0.648 26 V HN 0.826 nan 8.190 nan 0.000 0.447 27 c N -0.100 118.534 118.600 0.056 0.000 2.432 27 c HA -0.203 4.366 4.570 -0.003 0.000 0.277 27 c C 2.891 177.046 174.090 0.108 0.000 1.249 27 c CA 1.647 58.028 56.329 0.086 0.000 1.725 27 c CB -0.993 41.573 42.510 0.093 0.000 2.028 27 c HN 0.636 nan 8.230 nan 0.000 0.477 28 Q N 0.103 119.944 119.800 0.067 0.000 2.050 28 Q HA -0.192 4.146 4.340 -0.003 0.000 0.202 28 Q C 1.792 177.817 176.000 0.043 0.000 0.980 28 Q CA 2.059 57.883 55.803 0.036 0.000 0.840 28 Q CB -0.283 28.418 28.738 -0.061 0.000 0.898 28 Q HN 0.673 nan 8.270 nan 0.000 0.424 29 D N 0.296 120.714 120.400 0.031 0.000 2.144 29 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 29 D C 1.648 177.977 176.300 0.048 0.000 0.978 29 D CA 1.250 55.269 54.000 0.031 0.000 0.833 29 D CB -0.150 40.664 40.800 0.023 0.000 0.961 29 D HN 0.265 nan 8.370 nan 0.000 0.470 30 A N 0.405 123.262 122.820 0.061 0.000 2.014 30 A HA -0.058 4.260 4.320 -0.003 0.000 0.218 30 A C 2.176 179.808 177.584 0.081 0.000 1.163 30 A CA 1.824 53.902 52.037 0.068 0.000 0.652 30 A CB -0.087 18.958 19.000 0.075 0.000 0.808 30 A HN 0.297 nan 8.150 nan 0.000 0.449 31 S N -3.776 111.986 115.700 0.103 0.000 2.549 31 S HA 0.422 4.890 4.470 -0.003 0.000 0.225 31 S C 1.480 176.163 174.600 0.138 0.000 1.039 31 S CA 1.146 59.421 58.200 0.125 0.000 0.942 31 S CB 0.195 63.492 63.200 0.163 0.000 0.881 31 S HN 1.820 nan 8.310 nan 0.000 0.503 32 G N 0.682 109.555 108.800 0.121 0.000 2.205 32 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.261 32 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.261 32 G C -0.159 174.825 174.900 0.140 0.000 0.980 32 G CA 0.215 45.376 45.100 0.102 0.000 0.632 32 G HN 0.717 nan 8.290 nan 0.000 0.533 33 W N 2.830 124.126 121.300 -0.007 0.000 2.287 33 W HA 0.678 5.337 4.660 -0.002 0.000 0.313 33 W C 0.035 176.532 176.519 -0.037 0.000 1.267 33 W CA -0.573 56.760 57.345 -0.019 0.000 1.201 33 W CB 0.786 30.230 29.460 -0.027 0.000 1.196 33 W HN 0.118 nan 8.180 nan 0.000 0.536 34 Q N 6.303 125.609 119.800 -0.824 0.000 2.316 34 Q HA 0.222 4.560 4.340 -0.003 0.000 0.264 34 Q C 0.319 175.501 176.000 -1.364 0.000 0.987 34 Q CA -0.700 54.594 55.803 -0.848 0.000 0.852 34 Q CB 1.851 30.342 28.738 -0.411 0.000 1.287 34 Q HN 0.787 nan 8.270 nan 0.000 0.448 35 M N 2.106 121.014 119.600 -1.155 0.000 2.552 35 M HA 0.203 4.682 4.480 -0.003 0.000 0.264 35 M C -0.463 175.553 176.300 -0.473 0.000 1.159 35 M CA 1.316 56.106 55.300 -0.850 0.000 1.176 35 M CB 0.820 33.041 32.600 -0.633 0.000 1.327 35 M HN 0.488 nan 8.290 nan 0.000 0.481 36 L N 2.135 123.137 121.223 -0.368 0.000 2.345 36 L HA 0.480 4.819 4.340 -0.003 0.000 0.274 36 L C -2.264 174.487 176.870 -0.198 0.000 0.999 36 L CA -2.028 52.660 54.840 -0.253 0.000 0.849 36 L CB 0.955 42.908 42.059 -0.177 0.000 1.220 36 L HN 0.048 nan 8.230 nan 0.000 0.422 37 P HA 0.226 nan 4.420 nan 0.000 0.272 37 P C -2.590 174.531 177.300 -0.298 0.000 1.230 37 P CA -1.447 61.514 63.100 -0.232 0.000 0.788 37 P CB -0.168 31.540 31.700 0.014 0.000 0.949 38 P HA 0.073 nan 4.420 nan 0.000 0.271 38 P C -0.068 177.174 177.300 -0.096 0.000 1.233 38 P CA 0.156 63.057 63.100 -0.331 0.000 0.764 38 P CB 0.602 32.091 31.700 -0.351 0.000 0.825 39 A N 3.455 126.173 122.820 -0.170 0.000 2.123 39 A HA 0.447 4.765 4.320 -0.003 0.000 0.214 39 A C 1.187 178.815 177.584 0.073 0.000 1.152 39 A CA 1.250 53.271 52.037 -0.027 0.000 0.728 39 A CB -0.898 18.045 19.000 -0.096 0.000 0.814 39 A HN 0.728 nan 8.150 nan 0.000 0.464 40 G N -1.939 106.894 108.800 0.056 0.000 2.384 40 G HA2 -0.051 3.908 3.960 -0.003 0.000 0.200 40 G HA3 -0.051 3.908 3.960 -0.003 0.000 0.200 40 G C -0.584 174.414 174.900 0.162 0.000 1.205 40 G CA -0.404 44.730 45.100 0.057 0.000 1.116 40 G HN 0.339 nan 8.290 nan 0.000 0.547 41 Y N 1.887 122.300 120.300 0.189 0.000 2.309 41 Y HA 0.495 5.043 4.550 -0.003 0.000 0.327 41 Y C -1.490 174.460 175.900 0.082 0.000 1.172 41 Y CA -1.141 57.018 58.100 0.097 0.000 1.280 41 Y CB 0.618 39.076 38.460 -0.004 0.000 1.234 41 Y HN 0.287 nan 8.280 nan 0.000 0.512 42 P HA -0.026 nan 4.420 nan 0.000 0.262 42 P C -0.124 177.195 177.300 0.030 0.000 1.182 42 P CA -0.066 62.953 63.100 -0.135 0.000 0.761 42 P CB 0.288 31.731 31.700 -0.429 0.000 0.795 43 T N 1.762 116.366 114.554 0.083 0.000 2.748 43 T HA 0.130 4.478 4.350 -0.003 0.000 0.304 43 T C -1.662 173.050 174.700 0.020 0.000 1.041 43 T CA -1.307 60.829 62.100 0.060 0.000 1.033 43 T CB -0.294 68.619 68.868 0.076 0.000 0.995 43 T HN 0.162 nan 8.240 nan 0.000 0.536 44 P HA -0.096 nan 4.420 nan 0.000 0.216 44 P C 1.292 178.596 177.300 0.007 0.000 1.153 44 P CA 1.239 64.337 63.100 -0.003 0.000 0.858 44 P CB 0.015 31.714 31.700 -0.001 0.000 0.789 45 E N -0.555 119.659 120.200 0.023 0.000 2.047 45 E HA -0.174 4.175 4.350 -0.003 0.000 0.191 45 E C 2.228 178.853 176.600 0.041 0.000 0.987 45 E CA 1.121 57.540 56.400 0.032 0.000 0.799 45 E CB -0.762 28.960 29.700 0.038 0.000 0.752 45 E HN 0.355 nan 8.360 nan 0.000 0.449 46 Q N -0.034 119.799 119.800 0.055 0.000 2.084 46 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 46 Q C 2.165 178.182 176.000 0.029 0.000 0.978 46 Q CA 1.002 56.848 55.803 0.072 0.000 0.844 46 Q CB -0.173 28.641 28.738 0.125 0.000 0.898 46 Q HN 0.178 nan 8.270 nan 0.000 0.426 47 L N 1.320 122.537 121.223 -0.010 0.000 2.046 47 L HA -0.209 4.130 4.340 -0.003 0.000 0.208 47 L C 2.192 179.055 176.870 -0.012 0.000 1.077 47 L CA 1.901 56.720 54.840 -0.035 0.000 0.747 47 L CB -0.434 41.585 42.059 -0.067 0.000 0.896 47 L HN 0.040 nan 8.230 nan 0.000 0.432 48 K N -0.758 119.643 120.400 0.002 0.000 2.032 48 K HA -0.194 4.124 4.320 -0.003 0.000 0.209 48 K C 2.080 178.707 176.600 0.046 0.000 1.048 48 K CA 1.938 58.236 56.287 0.019 0.000 0.927 48 K CB -0.269 32.244 32.500 0.021 0.000 0.712 48 K HN 0.394 nan 8.250 nan 0.000 0.441 49 L N 0.230 121.485 121.223 0.053 0.000 2.046 49 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 49 L C 2.627 179.554 176.870 0.094 0.000 1.077 49 L CA 1.347 56.230 54.840 0.072 0.000 0.747 49 L CB -0.348 41.755 42.059 0.073 0.000 0.896 49 L HN 0.297 nan 8.230 nan 0.000 0.432 50 M N -1.185 118.467 119.600 0.086 0.000 2.117 50 M HA -0.239 4.239 4.480 -0.003 0.000 0.262 50 M C 2.360 178.759 176.300 0.165 0.000 1.065 50 M CA 1.466 56.830 55.300 0.105 0.000 1.114 50 M CB -0.642 32.003 32.600 0.076 0.000 1.361 50 M HN 0.373 nan 8.290 nan 0.000 0.408 51 c N 0.073 118.743 118.600 0.118 0.000 2.437 51 c HA 0.006 4.574 4.570 -0.003 0.000 0.283 51 c C 2.406 176.700 174.090 0.341 0.000 1.424 51 c CA 0.906 57.332 56.329 0.162 0.000 1.782 51 c CB -1.744 40.781 42.510 0.025 0.000 1.833 51 c HN 0.747 nan 8.230 nan 0.000 0.532 52 G N -0.673 108.265 108.800 0.229 0.000 3.233 52 G HA2 0.173 4.132 3.960 -0.003 0.000 0.234 52 G HA3 0.173 4.132 3.960 -0.003 0.000 0.234 52 G C 0.277 175.297 174.900 0.200 0.000 1.137 52 G CA 0.300 45.513 45.100 0.189 0.000 0.763 52 G HN 0.476 nan 8.290 nan 0.000 0.549 53 T N 1.195 115.910 114.554 0.269 0.000 2.809 53 T HA 0.508 4.856 4.350 -0.003 0.000 0.296 53 T C 1.408 176.305 174.700 0.328 0.000 1.015 53 T CA 0.155 62.389 62.100 0.223 0.000 0.954 53 T CB 1.657 70.620 68.868 0.159 0.000 0.950 53 T HN 0.122 nan 8.240 nan 0.000 0.450 54 A N 3.135 126.101 122.820 0.243 0.000 1.917 54 A HA -0.158 4.161 4.320 -0.003 0.000 0.219 54 A C 2.024 179.765 177.584 0.261 0.000 1.182 54 A CA 1.701 53.882 52.037 0.241 0.000 0.633 54 A CB -0.425 18.637 19.000 0.104 0.000 0.819 54 A HN 0.753 nan 8.150 nan 0.000 0.448 55 E N -0.969 119.335 120.200 0.173 0.000 2.204 55 E HA -0.117 4.231 4.350 -0.003 0.000 0.195 55 E C 1.844 178.507 176.600 0.104 0.000 0.990 55 E CA 1.125 57.599 56.400 0.122 0.000 0.821 55 E CB -0.597 29.152 29.700 0.083 0.000 0.750 55 E HN 0.682 nan 8.360 nan 0.000 0.477 56 c N -0.191 118.474 118.600 0.109 0.000 2.457 56 c HA -0.037 4.531 4.570 -0.003 0.000 0.278 56 c C 2.137 176.114 174.090 -0.189 0.000 1.309 56 c CA 0.145 56.435 56.329 -0.066 0.000 1.735 56 c CB -0.962 41.481 42.510 -0.111 0.000 1.992 56 c HN 0.364 nan 8.230 nan 0.000 0.493 57 F N 1.434 121.421 119.950 0.062 0.000 2.134 57 F HA -0.154 4.371 4.527 -0.003 0.000 0.299 57 F C 2.597 178.412 175.800 0.026 0.000 1.097 57 F CA 1.882 59.945 58.000 0.105 0.000 1.264 57 F CB -1.302 37.801 39.000 0.172 0.000 1.001 57 F HN 0.121 nan 8.300 nan 0.000 0.479 58 T N 0.717 115.393 114.554 0.204 0.000 2.684 58 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 58 T C 1.974 176.698 174.700 0.040 0.000 1.036 58 T CA 1.443 63.607 62.100 0.106 0.000 1.148 58 T CB -0.621 68.300 68.868 0.088 0.000 0.863 58 T HN 0.114 nan 8.240 nan 0.000 0.436 59 L N 1.127 122.352 121.223 0.003 0.000 2.017 59 L HA -0.014 4.325 4.340 -0.003 0.000 0.208 59 L C 2.138 178.963 176.870 -0.075 0.000 1.073 59 L CA 1.562 56.385 54.840 -0.029 0.000 0.745 59 L CB -0.728 41.321 42.059 -0.016 0.000 0.894 59 L HN 0.168 nan 8.230 nan 0.000 0.432 60 I N -0.065 120.395 120.570 -0.184 0.000 2.208 60 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 60 I C 2.106 178.174 176.117 -0.082 0.000 1.097 60 I CA 1.384 62.541 61.300 -0.238 0.000 1.363 60 I CB -1.325 36.352 38.000 -0.539 0.000 1.051 60 I HN 0.338 nan 8.210 nan 0.000 0.413 61 D N 1.042 121.436 120.400 -0.009 0.000 2.144 61 D HA -0.104 4.534 4.640 -0.003 0.000 0.199 61 D C 2.269 178.576 176.300 0.013 0.000 0.984 61 D CA 1.442 55.462 54.000 0.032 0.000 0.834 61 D CB -0.029 40.814 40.800 0.073 0.000 0.955 61 D HN 0.303 nan 8.370 nan 0.000 0.465 62 A N 0.585 123.407 122.820 0.002 0.000 1.902 62 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 62 A C 2.344 179.919 177.584 -0.015 0.000 1.181 62 A CA 0.867 52.902 52.037 -0.002 0.000 0.623 62 A CB -0.647 18.351 19.000 -0.004 0.000 0.818 62 A HN 0.204 nan 8.150 nan 0.000 0.443 63 I N -0.729 119.823 120.570 -0.030 0.000 2.252 63 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 63 I C 2.492 178.588 176.117 -0.035 0.000 1.102 63 I CA 1.656 62.931 61.300 -0.042 0.000 1.385 63 I CB -0.269 37.696 38.000 -0.058 0.000 1.064 63 I HN 0.307 nan 8.210 nan 0.000 0.414 64 K N 1.263 121.648 120.400 -0.025 0.000 2.063 64 K HA -0.206 4.112 4.320 -0.003 0.000 0.208 64 K C 2.140 178.743 176.600 0.005 0.000 1.048 64 K CA 1.608 57.892 56.287 -0.005 0.000 0.928 64 K CB -0.127 32.382 32.500 0.015 0.000 0.713 64 K HN 0.336 nan 8.250 nan 0.000 0.442 65 A N 0.686 123.509 122.820 0.006 0.000 2.067 65 A HA -0.045 4.273 4.320 -0.003 0.000 0.219 65 A C 1.825 179.411 177.584 0.004 0.000 1.158 65 A CA 0.850 52.892 52.037 0.010 0.000 0.661 65 A CB -0.343 18.664 19.000 0.012 0.000 0.801 65 A HN 0.287 nan 8.150 nan 0.000 0.452 66 L N -0.810 120.409 121.223 -0.006 0.000 2.552 66 L HA -0.002 4.336 4.340 -0.003 0.000 0.227 66 L C 0.830 177.695 176.870 -0.009 0.000 1.146 66 L CA 0.533 55.367 54.840 -0.010 0.000 0.858 66 L CB -0.715 41.330 42.059 -0.023 0.000 0.969 66 L HN 0.673 nan 8.230 nan 0.000 0.451 67 N N 0.409 119.106 118.700 -0.004 0.000 2.726 67 N HA -0.097 4.641 4.740 -0.003 0.000 0.253 67 N C -2.267 173.238 175.510 -0.008 0.000 1.059 67 N CA -0.468 52.584 53.050 0.003 0.000 0.701 67 N CB -0.242 38.252 38.487 0.011 0.000 0.899 67 N HN 0.123 nan 8.380 nan 0.000 0.548 68 P HA 0.055 nan 4.420 nan 0.000 0.268 68 P C -0.356 176.930 177.300 -0.024 0.000 1.205 68 P CA 0.172 63.240 63.100 -0.052 0.000 0.771 68 P CB 0.485 32.135 31.700 -0.084 0.000 0.858 69 N N 1.314 119.993 118.700 -0.034 0.000 2.424 69 N HA 0.039 4.778 4.740 -0.003 0.000 0.257 69 N C 0.112 175.634 175.510 0.020 0.000 1.250 69 N CA 0.066 53.116 53.050 -0.001 0.000 0.946 69 N CB -0.053 38.427 38.487 -0.012 0.000 1.175 69 N HN 0.428 nan 8.380 nan 0.000 0.477 70 D N 0.752 121.197 120.400 0.074 0.000 2.483 70 D HA 0.230 4.869 4.640 -0.003 0.000 0.220 70 D C -0.655 175.698 176.300 0.089 0.000 1.173 70 D CA -0.335 53.748 54.000 0.138 0.000 0.964 70 D CB -0.590 40.334 40.800 0.207 0.000 1.046 70 D HN 0.487 nan 8.370 nan 0.000 0.517 71 c N 1.624 120.250 118.600 0.043 0.000 3.306 71 c HA 0.552 5.120 4.570 -0.003 0.000 0.335 71 c C -0.757 173.324 174.090 -0.015 0.000 1.382 71 c CA -1.167 55.173 56.329 0.018 0.000 1.254 71 c CB 0.668 43.173 42.510 -0.008 0.000 1.555 71 c HN 0.282 nan 8.230 nan 0.000 0.463 72 I N 2.253 122.819 120.570 -0.007 0.000 2.325 72 I HA 0.316 4.484 4.170 -0.003 0.000 0.291 72 I C -0.077 175.997 176.117 -0.071 0.000 1.019 72 I CA -0.112 61.178 61.300 -0.017 0.000 1.302 72 I CB 1.170 39.190 38.000 0.034 0.000 1.401 72 I HN 0.630 nan 8.210 nan 0.000 0.485 73 L N 8.395 129.527 121.223 -0.151 0.000 2.315 73 L HA 0.201 4.539 4.340 -0.003 0.000 0.283 73 L C -0.056 176.807 176.870 -0.012 0.000 1.089 73 L CA 0.145 54.836 54.840 -0.248 0.000 0.833 73 L CB 0.904 42.672 42.059 -0.485 0.000 1.170 73 L HN 0.256 nan 8.230 nan 0.000 0.442 74 V N 6.678 126.669 119.914 0.128 0.000 2.348 74 V HA 0.264 4.382 4.120 -0.003 0.000 0.270 74 V C -0.513 175.833 176.094 0.419 0.000 1.037 74 V CA -0.315 62.117 62.300 0.220 0.000 0.872 74 V CB 0.711 32.635 31.823 0.169 0.000 1.002 74 V HN 0.560 nan 8.190 nan 0.000 0.464 75 F N 5.581 125.625 119.950 0.158 0.000 2.824 75 F HA 0.657 5.182 4.527 -0.003 0.000 0.375 75 F C 0.741 176.577 175.800 0.060 0.000 1.190 75 F CA 0.299 58.383 58.000 0.141 0.000 1.180 75 F CB 0.700 39.813 39.000 0.188 0.000 1.477 75 F HN 0.751 nan 8.300 nan 0.000 0.542 76 G N 4.394 113.074 108.800 -0.199 0.000 2.596 76 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.304 76 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.304 76 G C 0.715 175.581 174.900 -0.056 0.000 1.189 76 G CA 0.692 45.674 45.100 -0.197 0.000 0.986 76 G HN 0.435 nan 8.290 nan 0.000 0.548 77 D N 0.573 120.944 120.400 -0.048 0.000 2.347 77 D HA 0.215 4.853 4.640 -0.003 0.000 0.213 77 D C 1.439 177.774 176.300 0.057 0.000 0.985 77 D CA 0.633 54.638 54.000 0.009 0.000 0.879 77 D CB 0.012 40.815 40.800 0.004 0.000 0.919 77 D HN 0.362 nan 8.370 nan 0.000 0.526 78 V N 2.062 122.030 119.914 0.089 0.000 2.637 78 V HA 0.121 4.240 4.120 -0.003 0.000 0.296 78 V C 0.617 176.792 176.094 0.136 0.000 1.046 78 V CA 0.054 62.440 62.300 0.143 0.000 1.066 78 V CB 0.927 32.889 31.823 0.233 0.000 0.968 78 V HN -0.002 nan 8.190 nan 0.000 0.483 79 R N 4.634 125.207 120.500 0.121 0.000 2.472 79 R HA 0.473 4.811 4.340 -0.003 0.000 0.294 79 R C -1.396 174.968 176.300 0.106 0.000 1.243 79 R CA -0.615 55.550 56.100 0.109 0.000 1.023 79 R CB 1.409 31.779 30.300 0.117 0.000 1.157 79 R HN 0.547 nan 8.270 nan 0.000 0.530 80 L N 2.727 123.935 121.223 -0.025 0.000 2.349 80 L HA 0.465 4.803 4.340 -0.003 0.000 0.278 80 L C -0.607 176.145 176.870 -0.196 0.000 0.996 80 L CA -0.412 54.285 54.840 -0.240 0.000 0.825 80 L CB 1.626 43.478 42.059 -0.345 0.000 1.243 80 L HN 0.287 nan 8.230 nan 0.000 0.412 81 N N 4.317 122.950 118.700 -0.111 0.000 2.469 81 N HA 0.119 4.857 4.740 -0.003 0.000 0.239 81 N C 0.740 176.122 175.510 -0.213 0.000 1.053 81 N CA -0.079 52.916 53.050 -0.092 0.000 0.937 81 N CB 1.384 39.884 38.487 0.022 0.000 1.163 81 N HN 0.580 nan 8.380 nan 0.000 0.509 82 V N 4.327 124.104 119.914 -0.228 0.000 2.515 82 V HA -0.166 3.952 4.120 -0.003 0.000 0.250 82 V C 2.411 178.378 176.094 -0.211 0.000 1.058 82 V CA 1.457 63.620 62.300 -0.229 0.000 1.064 82 V CB -0.400 31.295 31.823 -0.212 0.000 0.675 82 V HN 0.652 nan 8.190 nan 0.000 0.461 83 K N 0.549 120.832 120.400 -0.194 0.000 2.057 83 K HA -0.210 4.108 4.320 -0.003 0.000 0.206 83 K C 2.310 178.596 176.600 -0.524 0.000 1.050 83 K CA 1.581 57.750 56.287 -0.198 0.000 0.935 83 K CB -0.124 32.364 32.500 -0.019 0.000 0.715 83 K HN 0.395 nan 8.250 nan 0.000 0.439 84 K N 0.823 120.737 120.400 -0.810 0.000 2.032 84 K HA -0.196 4.123 4.320 -0.003 0.000 0.209 84 K C 2.219 178.452 176.600 -0.612 0.000 1.048 84 K CA 1.450 56.914 56.287 -1.373 0.000 0.927 84 K CB -0.239 31.620 32.500 -1.068 0.000 0.712 84 K HN 0.133 nan 8.250 nan 0.000 0.441 85 L N 1.284 122.340 121.223 -0.277 0.000 1.990 85 L HA -0.195 4.143 4.340 -0.003 0.000 0.213 85 L C 2.223 179.008 176.870 -0.141 0.000 1.072 85 L CA 2.115 56.876 54.840 -0.132 0.000 0.755 85 L CB -0.608 41.334 42.059 -0.196 0.000 0.889 85 L HN 0.231 nan 8.230 nan 0.000 0.432 86 V N -4.545 115.270 119.914 -0.164 0.000 2.667 86 V HA -0.112 4.006 4.120 -0.003 0.000 0.252 86 V C 2.100 178.182 176.094 -0.020 0.000 1.065 86 V CA 1.890 64.131 62.300 -0.097 0.000 1.083 86 V CB -1.424 30.344 31.823 -0.091 0.000 0.692 86 V HN 0.546 nan 8.190 nan 0.000 0.468 87 T N 0.558 115.069 114.554 -0.073 0.000 2.896 87 T HA -0.019 4.330 4.350 -0.003 0.000 0.263 87 T C 1.725 176.461 174.700 0.060 0.000 1.050 87 T CA 1.702 63.825 62.100 0.039 0.000 1.140 87 T CB -0.204 68.751 68.868 0.145 0.000 0.877 87 T HN 0.644 nan 8.240 nan 0.000 0.457 88 E N 0.051 120.239 120.200 -0.020 0.000 2.442 88 E HA 0.096 4.444 4.350 -0.003 0.000 0.195 88 E C 1.491 178.073 176.600 -0.029 0.000 1.030 88 E CA -0.107 56.286 56.400 -0.011 0.000 0.869 88 E CB -0.083 29.582 29.700 -0.059 0.000 0.857 88 E HN 0.432 nan 8.360 nan 0.000 0.505 89 F N 2.721 122.585 119.950 -0.144 0.000 2.046 89 F HA -0.224 4.301 4.527 -0.003 0.000 0.297 89 F C 1.988 177.698 175.800 -0.151 0.000 1.123 89 F CA 1.804 59.688 58.000 -0.194 0.000 1.199 89 F CB -0.055 38.789 39.000 -0.260 0.000 0.972 89 F HN -0.095 nan 8.300 nan 0.000 0.474 90 E N 0.172 120.266 120.200 -0.176 0.000 2.058 90 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 90 E C -0.274 176.180 176.600 -0.242 0.000 0.997 90 E CA 1.706 58.013 56.400 -0.155 0.000 0.801 90 E CB -1.478 28.352 29.700 0.217 0.000 0.746 90 E HN 0.383 nan 8.360 nan 0.000 0.450 91 P HA -0.138 nan 4.420 nan 0.000 0.220 91 P C 1.444 178.375 177.300 -0.615 0.000 1.148 91 P CA 1.471 64.268 63.100 -0.505 0.000 0.803 91 P CB -0.095 31.444 31.700 -0.268 0.000 0.782 92 S N -1.938 113.502 115.700 -0.434 0.000 2.507 92 S HA -0.140 4.329 4.470 -0.003 0.000 0.235 92 S C 1.785 176.160 174.600 -0.375 0.000 0.988 92 S CA 0.975 58.956 58.200 -0.365 0.000 0.944 92 S CB -1.743 61.287 63.200 -0.283 0.000 0.762 92 S HN 0.147 nan 8.310 nan 0.000 0.526 93 c N 1.001 119.341 118.600 -0.432 0.000 2.481 93 c HA 0.411 4.980 4.570 -0.003 0.000 0.275 93 c C 0.786 174.890 174.090 0.023 0.000 1.419 93 c CA -0.287 55.924 56.329 -0.197 0.000 1.773 93 c CB -1.845 40.625 42.510 -0.067 0.000 1.862 93 c HN 0.811 nan 8.230 nan 0.000 0.530 94 F N 0.000 119.901 119.950 -0.081 0.000 2.286 94 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 94 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 94 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 94 F HN 0.000 nan 8.300 nan 0.000 0.574