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 3k1s_1_E DATA FIRST_RESID 3 DATA SEQUENCE TTAEQIPFQL ILNSGNARSF AXEALQFAKQ GKXAEADEAX VKAKEAINEA DATA SEQUENCE HHFQTELIQS EARGEKTEIS VLLIHAQDHL XNAITVKELA AEFIDLYKKL DATA SEQUENCE EAKG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.714 174.700 0.023 0.000 1.109 3 T CA 0.000 62.112 62.100 0.021 0.000 1.349 3 T CB 0.000 68.882 68.868 0.023 0.000 0.612 4 T N -0.676 113.896 114.554 0.029 0.000 2.929 4 T HA -0.006 4.345 4.350 0.000 0.000 0.271 4 T C 2.195 176.910 174.700 0.025 0.000 1.085 4 T CA 1.257 63.376 62.100 0.032 0.000 1.125 4 T CB -0.494 68.411 68.868 0.062 0.000 0.874 4 T HN 0.949 nan 8.240 nan 0.000 0.494 5 A N 1.905 124.743 122.820 0.030 0.000 1.898 5 A HA -0.008 4.312 4.320 0.000 0.000 0.216 5 A C 2.284 179.879 177.584 0.017 0.000 1.181 5 A CA 1.374 53.425 52.037 0.023 0.000 0.620 5 A CB -0.635 18.381 19.000 0.025 0.000 0.819 5 A HN 0.621 nan 8.150 nan 0.000 0.442 6 E N -0.159 120.062 120.200 0.034 0.000 2.204 6 E HA -0.222 4.128 4.350 0.000 0.000 0.195 6 E C 2.120 178.795 176.600 0.125 0.000 0.990 6 E CA 1.263 57.702 56.400 0.066 0.000 0.821 6 E CB -0.120 29.623 29.700 0.071 0.000 0.750 6 E HN 0.937 nan 8.360 nan 0.000 0.477 7 Q N 0.249 120.098 119.800 0.082 0.000 2.425 7 Q HA 0.011 4.352 4.340 0.000 0.000 0.204 7 Q C 1.888 177.880 176.000 -0.013 0.000 0.933 7 Q CA 0.277 56.149 55.803 0.115 0.000 0.939 7 Q CB -0.021 28.719 28.738 0.002 0.000 1.044 7 Q HN 0.284 nan 8.270 nan 0.000 0.513 8 I N 1.821 122.328 120.570 -0.105 0.000 2.163 8 I HA -0.200 3.970 4.170 0.000 0.000 0.243 8 I C -0.615 175.379 176.117 -0.205 0.000 1.085 8 I CA 1.118 62.270 61.300 -0.245 0.000 1.347 8 I CB -1.145 36.783 38.000 -0.120 0.000 1.044 8 I HN 0.192 nan 8.210 nan 0.000 0.408 9 P HA -0.181 nan 4.420 nan 0.000 0.216 9 P C 1.599 178.747 177.300 -0.253 0.000 1.153 9 P CA 1.706 64.665 63.100 -0.234 0.000 0.858 9 P CB -0.127 31.355 31.700 -0.364 0.000 0.789 10 F N -0.350 119.546 119.950 -0.091 0.000 2.134 10 F HA -0.152 4.375 4.527 0.000 0.000 0.299 10 F C 2.568 178.302 175.800 -0.111 0.000 1.097 10 F CA 1.482 59.435 58.000 -0.077 0.000 1.264 10 F CB -1.288 37.668 39.000 -0.072 0.000 1.001 10 F HN -0.052 nan 8.300 nan 0.000 0.479 11 Q N 0.025 119.795 119.800 -0.050 0.000 2.119 11 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 11 Q C 2.352 178.310 176.000 -0.070 0.000 0.972 11 Q CA 1.165 56.868 55.803 -0.166 0.000 0.847 11 Q CB -0.312 28.042 28.738 -0.639 0.000 0.903 11 Q HN 0.439 nan 8.270 nan 0.000 0.433 12 L N 0.286 121.452 121.223 -0.095 0.000 1.989 12 L HA -0.240 4.100 4.340 0.000 0.000 0.211 12 L C 2.316 179.198 176.870 0.020 0.000 1.071 12 L CA 1.261 56.111 54.840 0.015 0.000 0.749 12 L CB -0.418 41.636 42.059 -0.008 0.000 0.890 12 L HN 0.284 nan 8.230 nan 0.000 0.431 13 I N -0.757 119.805 120.570 -0.014 0.000 2.226 13 I HA -0.326 3.844 4.170 0.000 0.000 0.245 13 I C 2.472 178.560 176.117 -0.049 0.000 1.100 13 I CA 1.015 62.293 61.300 -0.037 0.000 1.374 13 I CB -0.219 37.776 38.000 -0.010 0.000 1.057 13 I HN 0.224 nan 8.210 nan 0.000 0.413 14 L N 1.055 122.282 121.223 0.006 0.000 1.976 14 L HA -0.231 4.110 4.340 0.000 0.000 0.209 14 L C 2.245 179.126 176.870 0.019 0.000 1.071 14 L CA 1.991 56.839 54.840 0.013 0.000 0.746 14 L CB -0.937 41.149 42.059 0.045 0.000 0.890 14 L HN 0.228 nan 8.230 nan 0.000 0.432 15 N N -0.797 117.943 118.700 0.067 0.000 2.084 15 N HA -0.159 4.581 4.740 0.000 0.000 0.190 15 N C 1.799 177.360 175.510 0.084 0.000 1.030 15 N CA 1.702 54.818 53.050 0.108 0.000 0.849 15 N CB -0.266 38.329 38.487 0.180 0.000 1.012 15 N HN 0.381 nan 8.380 nan 0.000 0.423 16 S N 0.449 116.184 115.700 0.059 0.000 2.356 16 S HA -0.080 4.390 4.470 0.000 0.000 0.223 16 S C 2.120 176.709 174.600 -0.019 0.000 1.032 16 S CA 1.251 59.476 58.200 0.042 0.000 1.005 16 S CB -0.742 62.486 63.200 0.047 0.000 0.867 16 S HN 0.531 nan 8.310 nan 0.000 0.449 17 G N 2.680 111.422 108.800 -0.096 0.000 2.440 17 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 17 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 17 G C 1.363 176.187 174.900 -0.126 0.000 1.154 17 G CA 0.945 45.955 45.100 -0.151 0.000 0.767 17 G HN 0.423 nan 8.290 nan 0.000 0.552 18 N N 1.179 119.811 118.700 -0.114 0.000 2.188 18 N HA -0.020 4.720 4.740 0.000 0.000 0.184 18 N C 2.485 177.904 175.510 -0.152 0.000 1.018 18 N CA 1.172 54.081 53.050 -0.235 0.000 0.858 18 N CB -0.541 37.838 38.487 -0.179 0.000 0.989 18 N HN 0.316 nan 8.380 nan 0.000 0.426 19 A N 1.461 124.331 122.820 0.083 0.000 1.877 19 A HA -0.159 4.161 4.320 0.000 0.000 0.216 19 A C 2.272 179.941 177.584 0.142 0.000 1.186 19 A CA 1.487 53.654 52.037 0.217 0.000 0.620 19 A CB -0.556 18.542 19.000 0.163 0.000 0.822 19 A HN 0.268 nan 8.150 nan 0.000 0.443 20 R N -0.267 120.264 120.500 0.051 0.000 2.083 20 R HA -0.118 4.222 4.340 0.000 0.000 0.237 20 R C 2.331 178.635 176.300 0.006 0.000 1.137 20 R CA 1.902 58.022 56.100 0.033 0.000 0.951 20 R CB -0.355 29.948 30.300 0.005 0.000 0.851 20 R HN 0.473 nan 8.270 nan 0.000 0.434 21 S N 0.289 115.943 115.700 -0.077 0.000 2.356 21 S HA -0.121 4.349 4.470 0.000 0.000 0.223 21 S C 1.582 176.145 174.600 -0.061 0.000 1.032 21 S CA 1.372 59.492 58.200 -0.133 0.000 1.005 21 S CB -0.365 62.675 63.200 -0.266 0.000 0.867 21 S HN 0.251 nan 8.310 nan 0.000 0.449 22 F N 2.143 122.106 119.950 0.022 0.000 2.091 22 F HA -0.014 4.513 4.527 0.000 0.000 0.299 22 F C 1.764 177.594 175.800 0.051 0.000 1.103 22 F CA 0.201 58.227 58.000 0.043 0.000 1.228 22 F CB -1.227 37.801 39.000 0.047 0.000 0.984 22 F HN 0.117 nan 8.300 nan 0.000 0.477 26 A N 1.863 124.776 122.820 0.156 0.000 1.908 26 A HA -0.145 4.175 4.320 0.000 0.000 0.218 26 A C 2.151 179.822 177.584 0.145 0.000 1.181 26 A CA 1.414 53.586 52.037 0.224 0.000 0.627 26 A CB -0.684 18.426 19.000 0.184 0.000 0.818 26 A HN 0.167 nan 8.150 nan 0.000 0.445 27 L N -1.389 119.872 121.223 0.063 0.000 2.093 27 L HA -0.192 4.148 4.340 0.000 0.000 0.208 27 L C 2.818 179.633 176.870 -0.092 0.000 1.085 27 L CA 1.566 56.413 54.840 0.012 0.000 0.755 27 L CB -0.558 41.486 42.059 -0.026 0.000 0.904 27 L HN 0.415 nan 8.230 nan 0.000 0.435 28 Q N 0.050 119.770 119.800 -0.134 0.000 2.170 28 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 28 Q C 1.955 177.834 176.000 -0.202 0.000 0.976 28 Q CA 1.812 57.486 55.803 -0.215 0.000 0.858 28 Q CB -0.187 28.379 28.738 -0.287 0.000 0.907 28 Q HN 0.314 nan 8.270 nan 0.000 0.433 29 F N -0.378 119.525 119.950 -0.078 0.000 2.113 29 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 29 F C 2.254 177.983 175.800 -0.118 0.000 1.103 29 F CA 1.067 59.024 58.000 -0.072 0.000 1.248 29 F CB -1.108 37.872 39.000 -0.032 0.000 0.999 29 F HN 0.163 nan 8.300 nan 0.000 0.475 30 A N -0.476 122.377 122.820 0.056 0.000 1.972 30 A HA -0.230 4.090 4.320 0.000 0.000 0.219 30 A C 2.219 179.567 177.584 -0.395 0.000 1.169 30 A CA 1.679 53.656 52.037 -0.101 0.000 0.635 30 A CB -0.807 18.165 19.000 -0.046 0.000 0.810 30 A HN 0.350 nan 8.150 nan 0.000 0.446 31 K N -0.580 119.518 120.400 -0.504 0.000 2.280 31 K HA -0.145 4.175 4.320 0.000 0.000 0.202 31 K C 1.735 178.179 176.600 -0.261 0.000 1.047 31 K CA 1.500 57.434 56.287 -0.587 0.000 0.942 31 K CB -0.092 32.186 32.500 -0.369 0.000 0.739 31 K HN 0.656 nan 8.250 nan 0.000 0.457 32 Q N -1.676 118.044 119.800 -0.132 0.000 2.319 32 Q HA 0.135 4.475 4.340 0.000 0.000 0.209 32 Q C 0.676 176.668 176.000 -0.013 0.000 0.884 32 Q CA 0.431 56.211 55.803 -0.039 0.000 0.938 32 Q CB 1.197 29.950 28.738 0.026 0.000 1.098 32 Q HN 0.495 nan 8.270 nan 0.000 0.517 33 G N 1.283 110.065 108.800 -0.031 0.000 2.157 33 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 33 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 33 G C 0.063 174.969 174.900 0.011 0.000 0.982 33 G CA 0.033 45.132 45.100 -0.002 0.000 0.650 33 G HN 0.174 nan 8.290 nan 0.000 0.527 37 E N 1.322 121.339 120.200 -0.304 0.000 2.077 37 E HA 0.061 4.411 4.350 0.000 0.000 0.193 37 E C 2.177 178.558 176.600 -0.365 0.000 0.989 37 E CA 1.720 57.778 56.400 -0.571 0.000 0.800 37 E CB -0.364 28.538 29.700 -1.330 0.000 0.746 37 E HN 0.712 nan 8.360 nan 0.000 0.452 38 A N 1.477 124.203 122.820 -0.157 0.000 1.873 38 A HA -0.275 4.045 4.320 0.000 0.000 0.218 38 A C 1.780 179.393 177.584 0.047 0.000 1.193 38 A CA 2.087 54.173 52.037 0.083 0.000 0.629 38 A CB -0.757 18.308 19.000 0.109 0.000 0.826 38 A HN 0.144 nan 8.150 nan 0.000 0.447 39 D N -0.802 119.596 120.400 -0.004 0.000 2.104 39 D HA -0.183 4.457 4.640 0.000 0.000 0.194 39 D C 1.893 178.176 176.300 -0.028 0.000 0.994 39 D CA 1.574 55.570 54.000 -0.007 0.000 0.830 39 D CB -0.503 40.285 40.800 -0.019 0.000 0.959 39 D HN 0.735 nan 8.370 nan 0.000 0.452 40 E N 0.769 120.931 120.200 -0.063 0.000 2.070 40 E HA -0.145 4.205 4.350 0.000 0.000 0.197 40 E C 0.897 177.452 176.600 -0.075 0.000 1.004 40 E CA 0.907 57.258 56.400 -0.082 0.000 0.805 40 E CB 0.007 29.641 29.700 -0.111 0.000 0.744 40 E HN 0.192 nan 8.360 nan 0.000 0.451 44 K N 1.440 121.666 120.400 -0.290 0.000 2.103 44 K HA -0.102 4.218 4.320 0.000 0.000 0.207 44 K C 2.113 178.444 176.600 -0.449 0.000 1.048 44 K CA 1.799 57.726 56.287 -0.600 0.000 0.930 44 K CB -0.250 31.489 32.500 -1.269 0.000 0.716 44 K HN 0.564 nan 8.250 nan 0.000 0.444 45 A N 1.799 124.519 122.820 -0.168 0.000 1.902 45 A HA -0.208 4.112 4.320 0.000 0.000 0.217 45 A C 2.064 179.690 177.584 0.069 0.000 1.181 45 A CA 1.659 53.767 52.037 0.118 0.000 0.623 45 A CB -0.345 18.753 19.000 0.164 0.000 0.818 45 A HN 0.240 nan 8.150 nan 0.000 0.443 46 K N -0.209 120.195 120.400 0.006 0.000 2.097 46 K HA -0.159 4.161 4.320 0.000 0.000 0.206 46 K C 1.833 178.435 176.600 0.003 0.000 1.049 46 K CA 1.484 57.772 56.287 0.002 0.000 0.933 46 K CB -0.112 32.378 32.500 -0.017 0.000 0.717 46 K HN 0.526 nan 8.250 nan 0.000 0.442 47 E N 0.305 120.491 120.200 -0.023 0.000 2.051 47 E HA -0.188 4.162 4.350 0.000 0.000 0.192 47 E C 2.061 178.692 176.600 0.051 0.000 0.991 47 E CA 1.204 57.598 56.400 -0.011 0.000 0.799 47 E CB -0.205 29.459 29.700 -0.059 0.000 0.748 47 E HN 0.441 nan 8.360 nan 0.000 0.449 48 A N 1.584 124.462 122.820 0.097 0.000 1.902 48 A HA -0.144 4.176 4.320 0.000 0.000 0.217 48 A C 2.302 179.976 177.584 0.150 0.000 1.181 48 A CA 1.036 53.179 52.037 0.177 0.000 0.623 48 A CB -0.689 18.496 19.000 0.308 0.000 0.818 48 A HN 0.133 nan 8.150 nan 0.000 0.443 49 I N 0.181 120.822 120.570 0.119 0.000 2.264 49 I HA -0.278 3.892 4.170 0.000 0.000 0.248 49 I C 2.017 178.198 176.117 0.107 0.000 1.111 49 I CA 1.220 62.579 61.300 0.100 0.000 1.382 49 I CB -0.416 37.612 38.000 0.047 0.000 1.060 49 I HN 0.296 nan 8.210 nan 0.000 0.418 50 N N 0.532 119.279 118.700 0.079 0.000 2.188 50 N HA -0.156 4.584 4.740 0.000 0.000 0.184 50 N C 1.731 177.317 175.510 0.127 0.000 1.018 50 N CA 0.988 54.086 53.050 0.080 0.000 0.858 50 N CB -0.252 38.252 38.487 0.029 0.000 0.989 50 N HN 0.319 nan 8.380 nan 0.000 0.426 51 E N 0.569 120.850 120.200 0.134 0.000 2.153 51 E HA -0.060 4.290 4.350 0.000 0.000 0.194 51 E C 1.657 178.394 176.600 0.229 0.000 0.988 51 E CA 0.771 57.277 56.400 0.177 0.000 0.811 51 E CB -0.059 29.752 29.700 0.186 0.000 0.746 51 E HN 0.367 nan 8.360 nan 0.000 0.466 52 A N 0.282 123.237 122.820 0.225 0.000 1.887 52 A HA -0.098 4.222 4.320 0.000 0.000 0.212 52 A C 2.041 179.717 177.584 0.153 0.000 1.198 52 A CA 0.892 53.082 52.037 0.256 0.000 0.628 52 A CB -0.694 18.444 19.000 0.228 0.000 0.847 52 A HN 0.280 nan 8.150 nan 0.000 0.449 53 H N 0.169 119.280 119.070 0.068 0.000 2.289 53 H HA -0.309 4.248 4.556 0.000 0.000 0.294 53 H C 2.146 177.470 175.328 -0.005 0.000 1.095 53 H CA 2.484 58.559 56.048 0.046 0.000 1.256 53 H CB -0.216 29.581 29.762 0.058 0.000 1.359 53 H HN 0.899 nan 8.280 nan 0.000 0.487 54 H N -1.468 117.544 119.070 -0.096 0.000 2.426 54 H HA -0.150 4.406 4.556 0.000 0.000 0.298 54 H C 1.987 177.223 175.328 -0.154 0.000 1.107 54 H CA 1.570 57.506 56.048 -0.187 0.000 1.298 54 H CB -0.812 28.808 29.762 -0.237 0.000 1.377 54 H HN 0.205 nan 8.280 nan 0.000 0.519 55 F N 1.158 120.735 119.950 -0.622 0.000 2.095 55 F HA -0.189 4.338 4.527 0.000 0.000 0.298 55 F C 3.013 178.696 175.800 -0.195 0.000 1.104 55 F CA 1.837 59.602 58.000 -0.391 0.000 1.232 55 F CB -0.775 38.023 39.000 -0.336 0.000 0.987 55 F HN 0.334 nan 8.300 nan 0.000 0.475 56 Q N -0.152 119.646 119.800 -0.004 0.000 2.079 56 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 56 Q C 2.026 177.972 176.000 -0.091 0.000 0.974 56 Q CA 2.115 57.886 55.803 -0.053 0.000 0.840 56 Q CB -0.172 28.515 28.738 -0.086 0.000 0.898 56 Q HN 0.370 nan 8.270 nan 0.000 0.430 57 T N 1.033 115.491 114.554 -0.159 0.000 2.665 57 T HA -0.199 4.151 4.350 0.000 0.000 0.268 57 T C 1.420 176.096 174.700 -0.039 0.000 1.035 57 T CA 1.836 63.866 62.100 -0.117 0.000 1.151 57 T CB -0.240 68.557 68.868 -0.118 0.000 0.862 57 T HN 0.437 nan 8.240 nan 0.000 0.438 58 E N 0.498 120.693 120.200 -0.009 0.000 2.106 58 E HA -0.051 4.299 4.350 0.000 0.000 0.192 58 E C 2.122 178.738 176.600 0.025 0.000 0.984 58 E CA 0.531 56.947 56.400 0.027 0.000 0.806 58 E CB -0.252 29.489 29.700 0.069 0.000 0.750 58 E HN 0.184 nan 8.360 nan 0.000 0.458 59 L N 1.182 122.418 121.223 0.022 0.000 2.042 59 L HA -0.174 4.166 4.340 0.000 0.000 0.210 59 L C 1.947 178.819 176.870 0.003 0.000 1.076 59 L CA 1.659 56.508 54.840 0.014 0.000 0.749 59 L CB -0.329 41.734 42.059 0.007 0.000 0.893 59 L HN 0.131 nan 8.230 nan 0.000 0.432 60 I N -1.073 119.493 120.570 -0.008 0.000 2.315 60 I HA -0.277 3.893 4.170 0.000 0.000 0.248 60 I C 2.502 178.617 176.117 -0.003 0.000 1.117 60 I CA 0.996 62.290 61.300 -0.009 0.000 1.404 60 I CB -0.365 37.624 38.000 -0.019 0.000 1.071 60 I HN 0.390 nan 8.210 nan 0.000 0.419 61 Q N 0.378 120.178 119.800 -0.000 0.000 2.079 61 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 61 Q C 2.471 178.476 176.000 0.009 0.000 0.974 61 Q CA 1.866 57.672 55.803 0.005 0.000 0.840 61 Q CB -0.145 28.598 28.738 0.009 0.000 0.898 61 Q HN 0.460 nan 8.270 nan 0.000 0.430 62 S N 1.178 116.886 115.700 0.013 0.000 2.370 62 S HA -0.233 4.237 4.470 0.000 0.000 0.226 62 S C 1.812 176.418 174.600 0.010 0.000 1.033 62 S CA 1.500 59.709 58.200 0.015 0.000 1.011 62 S CB -0.251 62.960 63.200 0.019 0.000 0.852 62 S HN 0.404 nan 8.310 nan 0.000 0.457 63 E N 1.436 121.640 120.200 0.007 0.000 2.051 63 E HA -0.152 4.198 4.350 0.000 0.000 0.192 63 E C 2.229 178.831 176.600 0.004 0.000 0.991 63 E CA 0.957 57.360 56.400 0.005 0.000 0.799 63 E CB -0.328 29.373 29.700 0.002 0.000 0.748 63 E HN 0.458 nan 8.360 nan 0.000 0.449 64 A N 1.614 124.436 122.820 0.004 0.000 1.903 64 A HA -0.194 4.126 4.320 0.000 0.000 0.219 64 A C 1.332 178.919 177.584 0.005 0.000 1.191 64 A CA 1.273 53.313 52.037 0.004 0.000 0.638 64 A CB -0.538 18.464 19.000 0.004 0.000 0.823 64 A HN 0.181 nan 8.150 nan 0.000 0.451 65 R N -0.785 119.719 120.500 0.007 0.000 2.582 65 R HA 0.365 4.705 4.340 0.000 0.000 0.271 65 R C 0.595 176.899 176.300 0.007 0.000 1.078 65 R CA 0.169 56.273 56.100 0.007 0.000 1.127 65 R CB 0.304 30.610 30.300 0.009 0.000 1.038 65 R HN 0.292 nan 8.270 nan 0.000 0.500 66 G N 2.410 111.214 108.800 0.007 0.000 2.778 66 G HA2 0.060 4.021 3.960 0.000 0.000 0.287 66 G HA3 0.060 4.021 3.960 0.000 0.000 0.287 66 G C -0.232 174.672 174.900 0.007 0.000 0.747 66 G CA 0.031 45.135 45.100 0.006 0.000 1.961 66 G HN 0.730 nan 8.290 nan 0.000 0.539 67 E N 0.459 120.663 120.200 0.008 0.000 2.416 67 E HA 0.487 4.837 4.350 0.000 0.000 0.280 67 E C 0.224 176.830 176.600 0.009 0.000 1.055 67 E CA -1.080 55.325 56.400 0.009 0.000 0.825 67 E CB 1.131 30.838 29.700 0.012 0.000 1.312 67 E HN 0.143 nan 8.360 nan 0.000 0.452 68 K N -0.297 120.109 120.400 0.010 0.000 1.791 68 K HA -0.282 4.038 4.320 0.000 0.000 0.140 68 K C -0.679 175.926 176.600 0.007 0.000 1.312 68 K CA 2.390 58.684 56.287 0.011 0.000 0.382 68 K CB -1.739 30.769 32.500 0.014 0.000 0.635 68 K HN 1.075 nan 8.250 nan 0.000 0.838 69 T N 0.618 115.176 114.554 0.006 0.000 3.730 69 T HA -0.168 4.182 4.350 0.000 0.000 0.391 69 T C -0.752 173.949 174.700 0.001 0.000 0.763 69 T CA 1.422 63.524 62.100 0.002 0.000 2.052 69 T CB -1.114 67.755 68.868 0.002 0.000 1.751 69 T HN 0.508 nan 8.240 nan 0.000 0.772 70 E N 1.971 122.172 120.200 0.001 0.000 1.996 70 E HA 0.440 4.790 4.350 0.000 0.000 0.280 70 E C -0.044 176.552 176.600 -0.007 0.000 1.092 70 E CA -0.448 55.952 56.400 -0.000 0.000 0.862 70 E CB 0.037 29.740 29.700 0.004 0.000 1.066 70 E HN 0.641 nan 8.360 nan 0.000 0.396 71 I N 4.318 124.883 120.570 -0.008 0.000 2.325 71 I HA 0.225 4.395 4.170 0.000 0.000 0.291 71 I C 0.183 176.291 176.117 -0.015 0.000 1.019 71 I CA -0.216 61.076 61.300 -0.013 0.000 1.302 71 I CB 0.802 38.796 38.000 -0.010 0.000 1.401 71 I HN 0.569 nan 8.210 nan 0.000 0.485 72 S N 4.124 119.810 115.700 -0.022 0.000 2.704 72 S HA 0.453 4.923 4.470 0.000 0.000 0.296 72 S C 0.640 175.222 174.600 -0.030 0.000 1.138 72 S CA -0.879 57.306 58.200 -0.025 0.000 0.875 72 S CB 1.696 64.878 63.200 -0.030 0.000 1.151 72 S HN 0.230 nan 8.310 nan 0.000 0.500 73 V N 0.810 120.705 119.914 -0.032 0.000 2.332 73 V HA -0.130 3.990 4.120 0.000 0.000 0.248 73 V C 2.341 178.419 176.094 -0.028 0.000 1.055 73 V CA 1.994 64.274 62.300 -0.033 0.000 1.038 73 V CB -1.014 30.780 31.823 -0.047 0.000 0.651 73 V HN 0.782 nan 8.190 nan 0.000 0.450 74 L N -0.595 120.593 121.223 -0.058 0.000 2.046 74 L HA -0.131 4.209 4.340 0.000 0.000 0.208 74 L C 2.167 178.995 176.870 -0.070 0.000 1.077 74 L CA 1.774 56.565 54.840 -0.083 0.000 0.747 74 L CB -0.567 41.368 42.059 -0.207 0.000 0.896 74 L HN 0.293 nan 8.230 nan 0.000 0.432 75 L N -0.692 120.484 121.223 -0.077 0.000 2.027 75 L HA -0.172 4.168 4.340 0.000 0.000 0.206 75 L C 2.342 179.187 176.870 -0.041 0.000 1.074 75 L CA 1.779 56.579 54.840 -0.068 0.000 0.745 75 L CB -0.515 41.511 42.059 -0.054 0.000 0.898 75 L HN 0.250 nan 8.230 nan 0.000 0.433 76 I N -0.913 119.643 120.570 -0.024 0.000 2.118 76 I HA -0.403 3.767 4.170 0.000 0.000 0.241 76 I C 2.567 178.672 176.117 -0.020 0.000 1.070 76 I CA 1.827 63.116 61.300 -0.019 0.000 1.327 76 I CB -0.542 37.451 38.000 -0.012 0.000 1.034 76 I HN 0.454 nan 8.210 nan 0.000 0.405 77 H N 0.981 119.984 119.070 -0.112 0.000 2.319 77 H HA -0.190 4.366 4.556 0.000 0.000 0.297 77 H C 2.117 177.357 175.328 -0.146 0.000 1.097 77 H CA 1.929 57.880 56.048 -0.162 0.000 1.285 77 H CB -0.143 29.547 29.762 -0.121 0.000 1.368 77 H HN 0.335 nan 8.280 nan 0.000 0.495 78 A N 0.278 123.031 122.820 -0.111 0.000 1.902 78 A HA -0.215 4.105 4.320 0.000 0.000 0.217 78 A C 2.330 179.869 177.584 -0.074 0.000 1.181 78 A CA 1.758 53.737 52.037 -0.097 0.000 0.623 78 A CB -0.562 18.389 19.000 -0.083 0.000 0.818 78 A HN 0.659 nan 8.150 nan 0.000 0.443 79 Q N -0.559 119.199 119.800 -0.070 0.000 2.084 79 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 79 Q C 1.490 177.456 176.000 -0.057 0.000 0.978 79 Q CA 1.397 57.176 55.803 -0.041 0.000 0.844 79 Q CB -0.198 28.521 28.738 -0.033 0.000 0.898 79 Q HN 0.588 nan 8.270 nan 0.000 0.426 80 D N -0.263 120.059 120.400 -0.130 0.000 2.097 80 D HA -0.164 4.476 4.640 0.000 0.000 0.195 80 D C 1.844 178.055 176.300 -0.148 0.000 0.989 80 D CA 1.141 55.044 54.000 -0.161 0.000 0.827 80 D CB -0.182 40.472 40.800 -0.242 0.000 0.966 80 D HN 0.310 nan 8.370 nan 0.000 0.456 81 H N 0.104 119.076 119.070 -0.163 0.000 2.353 81 H HA -0.030 4.526 4.556 0.000 0.000 0.300 81 H C 1.336 176.632 175.328 -0.054 0.000 1.090 81 H CA 0.178 56.141 56.048 -0.143 0.000 1.327 81 H CB -0.659 28.966 29.762 -0.230 0.000 1.383 81 H HN 0.154 nan 8.280 nan 0.000 0.508 85 A N 1.450 124.316 122.820 0.077 0.000 1.892 85 A HA -0.041 4.279 4.320 0.000 0.000 0.218 85 A C 2.038 179.661 177.584 0.066 0.000 1.188 85 A CA 1.744 53.825 52.037 0.073 0.000 0.631 85 A CB -1.009 18.036 19.000 0.076 0.000 0.822 85 A HN 0.408 nan 8.150 nan 0.000 0.447 86 I N -0.635 119.968 120.570 0.055 0.000 2.208 86 I HA -0.266 3.905 4.170 0.000 0.000 0.245 86 I C 2.636 178.775 176.117 0.037 0.000 1.097 86 I CA 1.873 63.193 61.300 0.032 0.000 1.363 86 I CB -0.554 37.454 38.000 0.014 0.000 1.051 86 I HN 0.286 nan 8.210 nan 0.000 0.413 87 T N 0.215 114.795 114.554 0.045 0.000 2.737 87 T HA -0.112 4.238 4.350 0.000 0.000 0.265 87 T C 2.020 176.759 174.700 0.065 0.000 1.038 87 T CA 1.283 63.411 62.100 0.047 0.000 1.144 87 T CB -0.235 68.660 68.868 0.044 0.000 0.866 87 T HN 0.087 nan 8.240 nan 0.000 0.434 88 V N 1.758 121.718 119.914 0.077 0.000 2.287 88 V HA -0.218 3.902 4.120 0.000 0.000 0.248 88 V C 2.496 178.657 176.094 0.112 0.000 1.053 88 V CA 1.801 64.161 62.300 0.100 0.000 1.027 88 V CB -0.573 31.303 31.823 0.088 0.000 0.646 88 V HN 0.451 nan 8.190 nan 0.000 0.447 89 K N 0.163 120.617 120.400 0.091 0.000 1.991 89 K HA -0.294 4.026 4.320 0.000 0.000 0.212 89 K C 2.284 178.933 176.600 0.081 0.000 1.049 89 K CA 2.293 58.633 56.287 0.089 0.000 0.932 89 K CB -0.291 32.250 32.500 0.069 0.000 0.717 89 K HN 0.552 nan 8.250 nan 0.000 0.441 90 E N 0.369 120.603 120.200 0.056 0.000 2.114 90 E HA -0.227 4.123 4.350 0.000 0.000 0.199 90 E C 2.070 178.692 176.600 0.036 0.000 1.008 90 E CA 1.587 58.008 56.400 0.035 0.000 0.810 90 E CB -0.056 29.655 29.700 0.019 0.000 0.739 90 E HN 0.361 nan 8.360 nan 0.000 0.456 91 L N -0.196 121.063 121.223 0.060 0.000 2.179 91 L HA -0.024 4.316 4.340 0.000 0.000 0.208 91 L C 2.571 179.534 176.870 0.154 0.000 1.096 91 L CA 0.643 55.508 54.840 0.042 0.000 0.779 91 L CB -0.314 41.794 42.059 0.081 0.000 0.922 91 L HN 0.192 nan 8.230 nan 0.000 0.443 92 A N 0.400 123.379 122.820 0.265 0.000 1.908 92 A HA -0.221 4.099 4.320 0.000 0.000 0.218 92 A C 2.558 180.296 177.584 0.256 0.000 1.181 92 A CA 1.779 54.028 52.037 0.353 0.000 0.627 92 A CB -0.694 18.440 19.000 0.225 0.000 0.818 92 A HN 0.390 nan 8.150 nan 0.000 0.445 93 A N -0.264 122.642 122.820 0.143 0.000 1.917 93 A HA -0.200 4.120 4.320 0.000 0.000 0.219 93 A C 1.919 179.545 177.584 0.070 0.000 1.182 93 A CA 1.882 53.976 52.037 0.096 0.000 0.633 93 A CB -0.434 18.597 19.000 0.053 0.000 0.819 93 A HN 0.489 nan 8.150 nan 0.000 0.448 94 E N -0.675 119.525 120.200 -0.001 0.000 2.106 94 E HA -0.125 4.225 4.350 0.000 0.000 0.192 94 E C 1.709 178.246 176.600 -0.105 0.000 0.984 94 E CA 0.834 57.173 56.400 -0.102 0.000 0.806 94 E CB -0.547 29.021 29.700 -0.220 0.000 0.750 94 E HN 0.675 nan 8.360 nan 0.000 0.458 95 F N 1.168 121.149 119.950 0.052 0.000 2.095 95 F HA -0.140 4.387 4.527 0.000 0.000 0.298 95 F C 2.397 178.303 175.800 0.177 0.000 1.104 95 F CA 0.849 58.897 58.000 0.081 0.000 1.232 95 F CB -0.650 38.435 39.000 0.141 0.000 0.987 95 F HN -0.040 nan 8.300 nan 0.000 0.475 96 I N -0.374 120.412 120.570 0.360 0.000 2.127 96 I HA -0.320 3.850 4.170 0.000 0.000 0.241 96 I C 2.271 178.515 176.117 0.211 0.000 1.075 96 I CA 1.509 62.986 61.300 0.294 0.000 1.334 96 I CB -0.576 37.539 38.000 0.192 0.000 1.040 96 I HN 0.070 nan 8.210 nan 0.000 0.405 97 D N 0.762 121.234 120.400 0.120 0.000 2.126 97 D HA -0.214 4.426 4.640 0.000 0.000 0.190 97 D C 2.080 178.412 176.300 0.054 0.000 1.001 97 D CA 1.446 55.485 54.000 0.065 0.000 0.841 97 D CB -0.277 40.534 40.800 0.017 0.000 0.949 97 D HN 0.124 nan 8.370 nan 0.000 0.446 98 L N 0.148 121.382 121.223 0.018 0.000 2.012 98 L HA -0.219 4.121 4.340 0.000 0.000 0.210 98 L C 2.210 179.053 176.870 -0.046 0.000 1.073 98 L CA 1.602 56.407 54.840 -0.059 0.000 0.748 98 L CB -0.937 41.033 42.059 -0.147 0.000 0.891 98 L HN 0.092 nan 8.230 nan 0.000 0.431 99 Y N -0.067 120.282 120.300 0.080 0.000 2.181 99 Y HA -0.242 4.309 4.550 0.000 0.000 0.288 99 Y C 2.532 178.462 175.900 0.050 0.000 1.146 99 Y CA 1.662 59.804 58.100 0.070 0.000 1.164 99 Y CB -0.425 38.085 38.460 0.083 0.000 0.982 99 Y HN 0.186 nan 8.280 nan 0.000 0.515 100 K N 0.118 120.635 120.400 0.196 0.000 2.057 100 K HA -0.213 4.107 4.320 0.000 0.000 0.207 100 K C 2.160 178.805 176.600 0.075 0.000 1.049 100 K CA 1.458 57.814 56.287 0.116 0.000 0.931 100 K CB -0.146 32.407 32.500 0.088 0.000 0.714 100 K HN 0.179 nan 8.250 nan 0.000 0.440 101 K N 1.331 121.764 120.400 0.055 0.000 2.032 101 K HA -0.148 4.172 4.320 0.000 0.000 0.209 101 K C 2.030 178.651 176.600 0.034 0.000 1.048 101 K CA 1.206 57.511 56.287 0.030 0.000 0.927 101 K CB -0.078 32.426 32.500 0.008 0.000 0.712 101 K HN 0.040 nan 8.250 nan 0.000 0.441 102 L N 0.757 122.005 121.223 0.043 0.000 2.083 102 L HA -0.163 4.177 4.340 0.000 0.000 0.209 102 L C 2.591 179.498 176.870 0.062 0.000 1.083 102 L CA 1.456 56.324 54.840 0.047 0.000 0.752 102 L CB -0.381 41.710 42.059 0.054 0.000 0.899 102 L HN 0.370 nan 8.230 nan 0.000 0.433 103 E N 0.330 120.579 120.200 0.082 0.000 2.268 103 E HA -0.187 4.163 4.350 0.000 0.000 0.195 103 E C 1.926 178.553 176.600 0.046 0.000 0.995 103 E CA 0.829 57.270 56.400 0.069 0.000 0.836 103 E CB 0.084 29.830 29.700 0.077 0.000 0.763 103 E HN 0.475 nan 8.360 nan 0.000 0.491 104 A N 1.119 123.963 122.820 0.040 0.000 2.238 104 A HA -0.046 4.274 4.320 0.000 0.000 0.208 104 A C 1.290 178.887 177.584 0.022 0.000 1.177 104 A CA 0.507 52.561 52.037 0.028 0.000 0.804 104 A CB -0.124 18.891 19.000 0.025 0.000 0.823 104 A HN 0.256 nan 8.150 nan 0.000 0.482 105 K N -1.677 118.737 120.400 0.024 0.000 2.644 105 K HA 0.449 4.769 4.320 0.000 0.000 0.198 105 K C 0.665 177.277 176.600 0.021 0.000 1.113 105 K CA 0.028 56.326 56.287 0.019 0.000 1.073 105 K CB -0.338 32.171 32.500 0.015 0.000 0.811 105 K HN 0.647 nan 8.250 nan 0.000 0.508 106 G N 0.000 108.815 108.800 0.025 0.000 5.446 106 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G CA 0.000 45.115 45.100 0.025 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925