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 2qhz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.772 120.586 119.800 0.023 0.000 2.271 2 Q HA 0.692 5.032 4.340 0.001 0.000 0.258 2 Q C -1.069 174.951 176.000 0.032 0.000 0.936 2 Q CA -0.628 55.190 55.803 0.024 0.000 0.909 2 Q CB 0.927 29.686 28.738 0.034 0.000 1.253 2 Q HN 0.403 nan 8.270 nan 0.000 0.440 3 I N 3.917 124.501 120.570 0.024 0.000 2.410 3 I HA 0.275 4.446 4.170 0.001 0.000 0.286 3 I C 0.245 176.378 176.117 0.027 0.000 1.009 3 I CA -0.765 60.553 61.300 0.029 0.000 1.111 3 I CB 1.910 39.916 38.000 0.011 0.000 1.262 3 I HN 0.726 nan 8.210 nan 0.000 0.443 4 T N 3.412 118.006 114.554 0.067 0.000 2.824 4 T HA 0.531 4.882 4.350 0.001 0.000 0.277 4 T C 0.431 175.124 174.700 -0.012 0.000 0.975 4 T CA -0.558 61.576 62.100 0.056 0.000 0.966 4 T CB 1.425 70.471 68.868 0.297 0.000 1.054 4 T HN 0.498 nan 8.240 nan 0.000 0.533 5 L N -0.554 120.551 121.223 -0.196 0.000 3.122 5 L HA 0.276 4.617 4.340 0.001 0.000 0.274 5 L C 1.554 178.280 176.870 -0.241 0.000 1.222 5 L CA -0.566 54.142 54.840 -0.220 0.000 1.028 5 L CB 0.074 41.964 42.059 -0.282 0.000 1.386 5 L HN 0.708 nan 8.230 nan 0.000 0.578 6 W N 2.074 123.369 121.300 -0.007 0.000 2.465 6 W HA -0.053 4.608 4.660 0.002 0.000 0.268 6 W C 1.245 177.760 176.519 -0.008 0.000 1.242 6 W CA 0.818 58.158 57.345 -0.008 0.000 1.248 6 W CB -0.180 29.277 29.460 -0.005 0.000 1.118 6 W HN 0.121 nan 8.180 nan 0.000 0.587 7 K N 0.769 121.268 120.400 0.166 0.000 2.295 7 K HA 0.530 4.851 4.320 0.001 0.000 0.239 7 K C 0.020 176.643 176.600 0.038 0.000 0.991 7 K CA -0.929 55.412 56.287 0.091 0.000 0.845 7 K CB 0.572 33.125 32.500 0.089 0.000 1.197 7 K HN -0.053 nan 8.250 nan 0.000 0.441 8 R N 2.087 122.600 120.500 0.022 0.000 2.538 8 R HA 0.089 4.430 4.340 0.001 0.000 0.282 8 R C -1.850 174.454 176.300 0.005 0.000 1.009 8 R CA -1.145 54.957 56.100 0.003 0.000 1.063 8 R CB 0.397 30.698 30.300 0.001 0.000 0.945 8 R HN 0.508 nan 8.270 nan 0.000 0.414 9 P HA 0.045 nan 4.420 nan 0.000 0.230 9 P C -0.742 176.557 177.300 -0.003 0.000 1.791 9 P CA 0.180 63.278 63.100 -0.003 0.000 1.020 9 P CB 0.062 31.753 31.700 -0.015 0.000 1.977 10 L N 2.462 123.687 121.223 0.003 0.000 2.305 10 L HA 0.424 4.764 4.340 0.001 0.000 0.281 10 L C 0.868 177.742 176.870 0.006 0.000 1.085 10 L CA -0.694 54.148 54.840 0.003 0.000 0.813 10 L CB 1.389 43.450 42.059 0.004 0.000 1.157 10 L HN 0.098 nan 8.230 nan 0.000 0.436 11 V N -0.754 119.163 119.914 0.005 0.000 3.040 11 V HA 0.585 4.706 4.120 0.001 0.000 0.312 11 V C -0.051 176.049 176.094 0.008 0.000 1.115 11 V CA -0.676 61.630 62.300 0.010 0.000 0.998 11 V CB 1.849 33.679 31.823 0.012 0.000 1.042 11 V HN 0.628 nan 8.190 nan 0.000 0.433 12 T N 4.721 119.283 114.554 0.012 0.000 2.832 12 T HA 0.611 4.962 4.350 0.001 0.000 0.296 12 T C 0.061 174.768 174.700 0.011 0.000 0.968 12 T CA 0.203 62.309 62.100 0.009 0.000 1.107 12 T CB 0.296 69.169 68.868 0.009 0.000 0.916 12 T HN 0.932 nan 8.240 nan 0.000 0.517 13 I N 0.474 121.047 120.570 0.005 0.000 2.693 13 I HA 0.747 4.917 4.170 0.001 0.000 0.303 13 I C -0.313 175.804 176.117 -0.000 0.000 1.025 13 I CA -1.440 59.863 61.300 0.005 0.000 1.086 13 I CB 2.054 40.055 38.000 0.001 0.000 1.268 13 I HN 0.421 nan 8.210 nan 0.000 0.440 14 R N 5.699 126.199 120.500 0.001 0.000 2.343 14 R HA 0.737 5.078 4.340 0.001 0.000 0.320 14 R C -1.818 174.476 176.300 -0.010 0.000 0.956 14 R CA -0.636 55.461 56.100 -0.005 0.000 0.836 14 R CB 1.647 31.945 30.300 -0.003 0.000 1.151 14 R HN 0.944 nan 8.270 nan 0.000 0.450 15 I N 3.818 124.377 120.570 -0.019 0.000 2.548 15 I HA 0.331 4.502 4.170 0.001 0.000 0.287 15 I C 0.308 176.404 176.117 -0.035 0.000 1.103 15 I CA 0.070 61.353 61.300 -0.028 0.000 1.049 15 I CB 1.776 39.753 38.000 -0.038 0.000 1.232 15 I HN 0.942 nan 8.210 nan 0.000 0.429 16 G N 4.711 113.491 108.800 -0.033 0.000 2.283 16 G HA2 -0.162 3.799 3.960 0.001 0.000 0.280 16 G HA3 -0.162 3.799 3.960 0.001 0.000 0.280 16 G C 1.043 175.929 174.900 -0.024 0.000 1.029 16 G CA 0.468 45.549 45.100 -0.032 0.000 0.840 16 G HN 2.055 nan 8.290 nan 0.000 0.505 17 G N -2.317 106.472 108.800 -0.018 0.000 2.184 17 G HA2 -0.201 3.760 3.960 0.001 0.000 0.264 17 G HA3 -0.201 3.760 3.960 0.001 0.000 0.264 17 G C 0.234 175.124 174.900 -0.015 0.000 0.975 17 G CA 1.100 46.191 45.100 -0.014 0.000 0.642 17 G HN 1.252 nan 8.290 nan 0.000 0.536 18 Q N -0.187 119.601 119.800 -0.020 0.000 2.282 18 Q HA 0.682 5.022 4.340 0.001 0.000 0.260 18 Q C 0.276 176.265 176.000 -0.017 0.000 0.964 18 Q CA -0.549 55.241 55.803 -0.020 0.000 0.880 18 Q CB 1.908 30.630 28.738 -0.028 0.000 1.286 18 Q HN 0.409 nan 8.270 nan 0.000 0.445 19 L N 2.012 123.226 121.223 -0.014 0.000 2.289 19 L HA 0.503 4.844 4.340 0.001 0.000 0.285 19 L C 0.207 177.070 176.870 -0.012 0.000 1.049 19 L CA -0.299 54.535 54.840 -0.011 0.000 0.804 19 L CB 0.820 42.875 42.059 -0.007 0.000 1.195 19 L HN 0.352 nan 8.230 nan 0.000 0.428 20 K N 2.128 122.521 120.400 -0.012 0.000 2.482 20 K HA 0.472 4.792 4.320 0.001 0.000 0.257 20 K C -1.193 175.402 176.600 -0.008 0.000 0.969 20 K CA -1.022 55.257 56.287 -0.013 0.000 0.842 20 K CB 2.405 34.894 32.500 -0.019 0.000 1.359 20 K HN 0.334 nan 8.250 nan 0.000 0.441 21 E N 0.964 121.159 120.200 -0.008 0.000 2.197 21 E HA 0.524 4.874 4.350 0.001 0.000 0.281 21 E C -1.064 175.531 176.600 -0.008 0.000 0.995 21 E CA -0.486 55.911 56.400 -0.005 0.000 0.808 21 E CB 1.871 31.569 29.700 -0.004 0.000 1.093 21 E HN 0.650 nan 8.360 nan 0.000 0.394 22 A N 2.715 125.532 122.820 -0.006 0.000 2.498 22 A HA 0.552 4.872 4.320 0.001 0.000 0.298 22 A C -1.313 176.266 177.584 -0.008 0.000 1.075 22 A CA -0.742 51.290 52.037 -0.008 0.000 0.714 22 A CB 1.211 20.206 19.000 -0.009 0.000 1.299 22 A HN 0.433 nan 8.150 nan 0.000 0.407 23 L N 1.920 123.137 121.223 -0.011 0.000 2.276 23 L HA 0.498 4.839 4.340 0.001 0.000 0.286 23 L C -0.587 176.274 176.870 -0.015 0.000 1.061 23 L CA -0.222 54.611 54.840 -0.013 0.000 0.807 23 L CB 0.582 42.632 42.059 -0.015 0.000 1.177 23 L HN 0.589 nan 8.230 nan 0.000 0.429 24 L N 5.120 126.334 121.223 -0.016 0.000 2.456 24 L HA 0.222 4.563 4.340 0.001 0.000 0.277 24 L C -0.340 176.516 176.870 -0.023 0.000 1.124 24 L CA 0.082 54.910 54.840 -0.019 0.000 0.880 24 L CB 0.130 42.176 42.059 -0.021 0.000 1.192 24 L HN 0.597 nan 8.230 nan 0.000 0.463 25 D N 1.926 122.312 120.400 -0.023 0.000 2.408 25 D HA 0.093 4.733 4.640 0.001 0.000 0.261 25 D C 1.234 177.520 176.300 -0.024 0.000 1.190 25 D CA -0.386 53.598 54.000 -0.026 0.000 0.910 25 D CB 1.240 42.025 40.800 -0.025 0.000 1.097 25 D HN 0.575 nan 8.370 nan 0.000 0.522 26 T N -0.491 114.047 114.554 -0.026 0.000 2.929 26 T HA -0.032 4.319 4.350 0.001 0.000 0.271 26 T C 1.764 176.450 174.700 -0.023 0.000 1.085 26 T CA 0.846 62.933 62.100 -0.022 0.000 1.125 26 T CB -0.031 68.825 68.868 -0.021 0.000 0.874 26 T HN 0.286 nan 8.240 nan 0.000 0.494 27 G N 0.698 109.481 108.800 -0.028 0.000 2.920 27 G HA2 0.477 4.438 3.960 0.001 0.000 0.208 27 G HA3 0.477 4.438 3.960 0.001 0.000 0.208 27 G C 0.427 175.309 174.900 -0.030 0.000 1.159 27 G CA 0.038 45.120 45.100 -0.030 0.000 0.784 27 G HN 0.840 nan 8.290 nan 0.000 0.535 28 A N 0.359 123.163 122.820 -0.026 0.000 2.276 28 A HA 0.535 4.856 4.320 0.001 0.000 0.316 28 A C 0.649 178.222 177.584 -0.018 0.000 1.229 28 A CA -0.505 51.516 52.037 -0.026 0.000 0.851 28 A CB 0.897 19.882 19.000 -0.025 0.000 1.165 28 A HN 0.042 nan 8.150 nan 0.000 0.513 29 D N 0.895 121.285 120.400 -0.017 0.000 2.178 29 D HA -0.035 4.606 4.640 0.001 0.000 0.202 29 D C -0.055 176.243 176.300 -0.002 0.000 0.974 29 D CA 1.521 55.516 54.000 -0.008 0.000 0.841 29 D CB 0.263 41.059 40.800 -0.006 0.000 0.953 29 D HN 0.601 nan 8.370 nan 0.000 0.478 30 D N -0.698 119.699 120.400 -0.005 0.000 2.423 30 D HA 0.266 4.907 4.640 0.001 0.000 0.235 30 D C -0.364 175.936 176.300 0.001 0.000 1.011 30 D CA -0.354 53.648 54.000 0.004 0.000 0.963 30 D CB 1.560 42.365 40.800 0.008 0.000 1.349 30 D HN -0.282 nan 8.370 nan 0.000 0.508 31 T N 0.533 115.093 114.554 0.010 0.000 2.767 31 T HA 0.465 4.815 4.350 0.001 0.000 0.288 31 T C -0.165 174.541 174.700 0.010 0.000 0.963 31 T CA -0.468 61.636 62.100 0.007 0.000 1.019 31 T CB 0.774 69.649 68.868 0.012 0.000 0.923 31 T HN 0.035 nan 8.240 nan 0.000 0.468 32 V N 5.475 125.389 119.914 -0.000 0.000 2.525 32 V HA 0.497 4.617 4.120 0.001 0.000 0.299 32 V C -0.388 175.700 176.094 -0.011 0.000 1.034 32 V CA -0.888 61.410 62.300 -0.002 0.000 0.863 32 V CB 1.522 33.339 31.823 -0.010 0.000 0.999 32 V HN 0.732 nan 8.190 nan 0.000 0.423 33 L N 2.943 124.158 121.223 -0.013 0.000 2.334 33 L HA 0.602 4.943 4.340 0.001 0.000 0.273 33 L C 0.512 177.364 176.870 -0.030 0.000 1.013 33 L CA -0.750 54.075 54.840 -0.025 0.000 0.816 33 L CB 2.003 44.040 42.059 -0.037 0.000 1.278 33 L HN 0.599 nan 8.230 nan 0.000 0.431 34 E N 0.712 120.894 120.200 -0.032 0.000 2.425 34 E HA -0.043 4.307 4.350 0.001 0.000 0.258 34 E C -0.320 176.253 176.600 -0.044 0.000 1.151 34 E CA -0.256 56.123 56.400 -0.033 0.000 0.958 34 E CB 0.495 30.177 29.700 -0.029 0.000 0.968 34 E HN 0.378 nan 8.360 nan 0.000 0.451 35 E N 2.080 122.253 120.200 -0.044 0.000 2.765 35 E HA -0.086 4.264 4.350 0.001 0.000 0.256 35 E C -0.700 175.863 176.600 -0.061 0.000 0.935 35 E CA 0.984 57.351 56.400 -0.055 0.000 0.954 35 E CB -0.052 29.620 29.700 -0.046 0.000 0.908 35 E HN 0.444 nan 8.360 nan 0.000 0.500 36 M N 1.828 121.379 119.600 -0.081 0.000 2.732 36 M HA 0.427 4.908 4.480 0.001 0.000 0.272 36 M C -1.408 174.820 176.300 -0.119 0.000 1.203 36 M CA -0.855 54.390 55.300 -0.091 0.000 0.841 36 M CB 1.465 34.005 32.600 -0.100 0.000 1.685 36 M HN 0.181 nan 8.290 nan 0.000 0.492 37 N N 1.042 119.677 118.700 -0.107 0.000 2.434 37 N HA 0.706 5.446 4.740 0.001 0.000 0.272 37 N C -1.586 173.813 175.510 -0.185 0.000 1.040 37 N CA -0.464 52.520 53.050 -0.111 0.000 0.956 37 N CB 1.397 39.851 38.487 -0.055 0.000 1.108 37 N HN 0.421 nan 8.380 nan 0.000 0.481 38 L N 2.837 123.882 121.223 -0.296 0.000 2.381 38 L HA 0.612 4.953 4.340 0.001 0.000 0.268 38 L C -2.095 174.693 176.870 -0.135 0.000 0.997 38 L CA -1.939 52.670 54.840 -0.384 0.000 0.818 38 L CB 2.032 43.531 42.059 -0.934 0.000 1.310 38 L HN 0.384 nan 8.230 nan 0.000 0.416 39 P HA 0.484 nan 4.420 nan 0.000 0.276 39 P C -0.035 177.396 177.300 0.218 0.000 1.244 39 P CA 0.147 63.304 63.100 0.096 0.000 0.801 39 P CB 1.269 33.001 31.700 0.053 0.000 1.006 40 G N -1.178 107.759 108.800 0.229 0.000 2.631 40 G HA2 0.278 4.239 3.960 0.001 0.000 0.504 40 G HA3 0.278 4.239 3.960 0.001 0.000 0.504 40 G C -0.410 174.649 174.900 0.264 0.000 1.306 40 G CA -0.290 44.940 45.100 0.217 0.000 0.897 40 G HN 0.694 nan 8.290 nan 0.000 0.520 41 K N -0.089 120.391 120.400 0.134 0.000 2.326 41 K HA 0.626 4.946 4.320 0.001 0.000 0.275 41 K C 0.481 177.079 176.600 -0.003 0.000 1.018 41 K CA 0.823 57.111 56.287 0.002 0.000 0.962 41 K CB 0.391 32.853 32.500 -0.062 0.000 0.953 41 K HN 1.816 nan 8.250 nan 0.000 0.475 42 W N 0.417 121.567 121.300 -0.250 0.000 2.975 42 W HA 0.672 5.332 4.660 0.001 0.000 0.342 42 W C -0.640 175.726 176.519 -0.254 0.000 1.168 42 W CA -1.095 55.970 57.345 -0.467 0.000 1.141 42 W CB 0.958 29.808 29.460 -1.017 0.000 1.445 42 W HN 0.745 nan 8.180 nan 0.000 0.560 43 K N 0.985 121.406 120.400 0.034 0.000 2.426 43 K HA 0.598 4.918 4.320 0.001 0.000 0.251 43 K C -2.912 173.836 176.600 0.246 0.000 0.941 43 K CA -1.886 54.383 56.287 -0.031 0.000 0.808 43 K CB 2.367 34.826 32.500 -0.067 0.000 1.265 43 K HN -0.073 nan 8.250 nan 0.000 0.432 44 P HA 0.071 nan 4.420 nan 0.000 0.268 44 P C -1.280 176.104 177.300 0.139 0.000 1.204 44 P CA -0.152 63.109 63.100 0.267 0.000 0.768 44 P CB 0.703 32.520 31.700 0.194 0.000 0.842 45 K N 2.623 123.099 120.400 0.126 0.000 2.482 45 K HA 0.621 4.942 4.320 0.001 0.000 0.257 45 K C -1.150 175.510 176.600 0.100 0.000 0.969 45 K CA -0.821 55.523 56.287 0.094 0.000 0.842 45 K CB 1.557 34.107 32.500 0.083 0.000 1.359 45 K HN 0.376 nan 8.250 nan 0.000 0.441 46 M N 4.306 123.975 119.600 0.116 0.000 2.465 46 M HA 0.497 4.978 4.480 0.001 0.000 0.316 46 M C -0.557 175.866 176.300 0.205 0.000 1.121 46 M CA -0.966 54.436 55.300 0.171 0.000 0.934 46 M CB 1.765 34.484 32.600 0.197 0.000 1.692 46 M HN 0.535 nan 8.290 nan 0.000 0.444 47 I N -1.016 119.649 120.570 0.159 0.000 2.730 47 I HA 0.970 5.141 4.170 0.001 0.000 0.298 47 I C -0.408 175.502 176.117 -0.345 0.000 1.089 47 I CA -0.879 60.422 61.300 0.002 0.000 1.041 47 I CB 2.248 40.227 38.000 -0.035 0.000 1.235 47 I HN 0.673 nan 8.210 nan 0.000 0.423 48 G N 2.299 110.632 108.800 -0.779 0.000 2.416 48 G HA2 0.697 4.658 3.960 0.001 0.000 0.324 48 G HA3 0.697 4.658 3.960 0.001 0.000 0.324 48 G C -0.473 174.079 174.900 -0.580 0.000 1.194 48 G CA -0.517 43.746 45.100 -1.395 0.000 0.922 48 G HN 1.070 nan 8.290 nan 0.000 0.467 49 G N 0.536 109.090 108.800 -0.411 0.000 3.209 49 G HA2 0.420 4.380 3.960 0.001 0.000 0.236 49 G HA3 0.420 4.380 3.960 0.001 0.000 0.236 49 G C 0.912 175.718 174.900 -0.155 0.000 1.329 49 G CA -0.619 44.352 45.100 -0.214 0.000 1.015 49 G HN 0.608 nan 8.290 nan 0.000 0.571 50 I N -0.019 120.493 120.570 -0.095 0.000 2.361 50 I HA -0.017 4.153 4.170 0.001 0.000 0.251 50 I C 2.162 178.252 176.117 -0.045 0.000 1.133 50 I CA 1.760 63.023 61.300 -0.061 0.000 1.413 50 I CB 0.103 38.076 38.000 -0.045 0.000 1.073 50 I HN 0.475 nan 8.210 nan 0.000 0.424 51 G N -0.319 108.452 108.800 -0.047 0.000 3.126 51 G HA2 0.490 4.451 3.960 0.001 0.000 0.224 51 G HA3 0.490 4.451 3.960 0.001 0.000 0.224 51 G C 0.506 175.407 174.900 0.002 0.000 1.142 51 G CA 0.458 45.547 45.100 -0.019 0.000 0.759 51 G HN 0.680 nan 8.290 nan 0.000 0.550 52 G N -0.780 108.007 108.800 -0.022 0.000 2.298 52 G HA2 0.159 4.120 3.960 0.001 0.000 0.309 52 G HA3 0.159 4.120 3.960 0.001 0.000 0.309 52 G C -1.278 173.597 174.900 -0.043 0.000 1.279 52 G CA -1.106 44.033 45.100 0.064 0.000 1.042 52 G HN 0.142 nan 8.290 nan 0.000 0.480 53 F N 0.874 120.825 119.950 0.003 0.000 2.425 53 F HA 0.804 5.331 4.527 0.000 0.000 0.331 53 F C 1.076 176.878 175.800 0.004 0.000 1.085 53 F CA -0.354 57.649 58.000 0.004 0.000 1.028 53 F CB 1.714 40.717 39.000 0.006 0.000 1.177 53 F HN 0.627 nan 8.300 nan 0.000 0.487 54 I N -0.981 119.669 120.570 0.133 0.000 3.002 54 I HA 0.612 4.783 4.170 0.001 0.000 0.310 54 I C -1.336 174.841 176.117 0.101 0.000 1.087 54 I CA -1.234 60.119 61.300 0.088 0.000 1.017 54 I CB 2.306 40.322 38.000 0.026 0.000 1.226 54 I HN 0.376 nan 8.210 nan 0.000 0.443 55 K N 3.119 123.562 120.400 0.072 0.000 2.201 55 K HA 0.637 4.958 4.320 0.001 0.000 0.278 55 K C -0.611 176.010 176.600 0.034 0.000 1.027 55 K CA -0.673 55.654 56.287 0.065 0.000 0.909 55 K CB 1.965 34.501 32.500 0.059 0.000 1.062 55 K HN 0.582 nan 8.250 nan 0.000 0.465 56 V N -0.382 119.554 119.914 0.037 0.000 3.141 56 V HA 0.580 4.701 4.120 0.001 0.000 0.312 56 V C -0.780 175.308 176.094 -0.011 0.000 1.157 56 V CA -1.362 60.940 62.300 0.003 0.000 1.041 56 V CB 1.895 33.729 31.823 0.018 0.000 1.071 56 V HN 0.670 nan 8.190 nan 0.000 0.441 57 R N 1.510 121.954 120.500 -0.094 0.000 2.294 57 R HA 0.472 4.813 4.340 0.001 0.000 0.319 57 R C -0.677 175.602 176.300 -0.035 0.000 0.984 57 R CA -0.428 55.564 56.100 -0.181 0.000 0.861 57 R CB 1.753 31.619 30.300 -0.723 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.566 123.381 119.800 0.024 0.000 2.331 58 Q HA 0.192 4.532 4.340 0.001 0.000 0.257 58 Q C -1.425 174.538 176.000 -0.063 0.000 0.957 58 Q CA -0.429 55.399 55.803 0.041 0.000 0.923 58 Q CB 0.692 29.470 28.738 0.066 0.000 1.212 58 Q HN 0.515 nan 8.270 nan 0.000 0.443 59 Y N 2.529 122.897 120.300 0.113 0.000 2.335 59 Y HA 0.305 4.856 4.550 0.001 0.000 0.338 59 Y C -0.166 175.778 175.900 0.073 0.000 0.977 59 Y CA -0.774 57.392 58.100 0.111 0.000 1.114 59 Y CB 1.418 39.925 38.460 0.078 0.000 1.182 59 Y HN 0.568 nan 8.280 nan 0.000 0.463 60 D N 2.810 123.323 120.400 0.188 0.000 2.229 60 D HA 0.158 4.799 4.640 0.001 0.000 0.249 60 D C -0.244 176.123 176.300 0.111 0.000 1.027 60 D CA -0.219 53.852 54.000 0.120 0.000 0.923 60 D CB 1.202 42.048 40.800 0.077 0.000 1.174 60 D HN 0.474 nan 8.370 nan 0.000 0.443 61 Q N 0.255 120.103 119.800 0.079 0.000 2.451 61 Q HA -0.167 4.174 4.340 0.001 0.000 0.305 61 Q C -0.602 175.436 176.000 0.063 0.000 1.345 61 Q CA 0.656 56.496 55.803 0.062 0.000 0.854 61 Q CB -1.168 27.602 28.738 0.053 0.000 1.162 61 Q HN 0.421 nan 8.270 nan 0.000 0.440 62 I N 1.414 122.022 120.570 0.063 0.000 2.315 62 I HA 0.273 4.444 4.170 0.001 0.000 0.291 62 I C -1.910 174.223 176.117 0.026 0.000 1.006 62 I CA -2.389 58.937 61.300 0.043 0.000 1.265 62 I CB 1.060 39.081 38.000 0.035 0.000 1.387 62 I HN -0.131 nan 8.210 nan 0.000 0.475 63 P HA 0.363 nan 4.420 nan 0.000 0.276 63 P C -0.622 176.681 177.300 0.006 0.000 1.235 63 P CA 0.050 63.158 63.100 0.013 0.000 0.772 63 P CB 0.627 32.333 31.700 0.010 0.000 0.871 64 I N 1.631 122.207 120.570 0.011 0.000 2.533 64 I HA 0.313 4.484 4.170 0.001 0.000 0.290 64 I C 0.281 176.408 176.117 0.018 0.000 1.056 64 I CA -0.853 60.452 61.300 0.008 0.000 1.057 64 I CB 2.570 40.574 38.000 0.006 0.000 1.240 64 I HN 0.254 nan 8.210 nan 0.000 0.423 65 E N 6.959 127.169 120.200 0.017 0.000 2.081 65 E HA 0.458 4.808 4.350 0.001 0.000 0.281 65 E C -1.212 175.409 176.600 0.036 0.000 0.986 65 E CA -0.540 55.876 56.400 0.027 0.000 0.796 65 E CB 1.016 30.725 29.700 0.015 0.000 1.085 65 E HN 0.483 nan 8.360 nan 0.000 0.398 66 I N 4.959 125.565 120.570 0.060 0.000 2.330 66 I HA 0.131 4.302 4.170 0.001 0.000 0.286 66 I C 0.191 176.363 176.117 0.093 0.000 1.025 66 I CA -0.652 60.682 61.300 0.056 0.000 1.197 66 I CB 1.204 39.228 38.000 0.040 0.000 1.358 66 I HN 0.750 nan 8.210 nan 0.000 0.467 67 C N 5.968 125.311 119.300 0.071 0.000 4.114 67 C HA -0.191 4.269 4.460 0.001 0.000 0.300 67 C C 1.598 176.681 174.990 0.155 0.000 1.423 67 C CA 0.691 59.764 59.018 0.092 0.000 2.034 67 C CB -2.298 25.490 27.740 0.080 0.000 1.299 67 C HN 1.325 nan 8.230 nan 0.000 0.727 68 G N -0.229 108.624 108.800 0.088 0.000 2.179 68 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 68 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 68 G C -0.084 174.767 174.900 -0.083 0.000 0.977 68 G CA 0.624 45.730 45.100 0.010 0.000 0.641 68 G HN 1.013 nan 8.290 nan 0.000 0.533 69 H N 0.636 119.707 119.070 0.002 0.000 2.466 69 H HA 0.370 4.927 4.556 0.001 0.000 0.338 69 H C 0.047 175.376 175.328 0.002 0.000 1.091 69 H CA -0.555 55.494 56.048 0.003 0.000 1.207 69 H CB 1.219 30.983 29.762 0.003 0.000 1.466 69 H HN 0.170 nan 8.280 nan 0.000 0.493 70 K N 1.830 122.276 120.400 0.077 0.000 2.276 70 K HA 0.520 4.841 4.320 0.001 0.000 0.283 70 K C -0.439 176.195 176.600 0.057 0.000 1.044 70 K CA -0.382 55.934 56.287 0.048 0.000 0.944 70 K CB 1.161 33.672 32.500 0.019 0.000 1.012 70 K HN 0.568 nan 8.250 nan 0.000 0.472 71 A N 3.623 126.469 122.820 0.043 0.000 2.454 71 A HA 0.758 5.078 4.320 0.001 0.000 0.302 71 A C -0.931 176.670 177.584 0.028 0.000 1.079 71 A CA -0.839 51.219 52.037 0.035 0.000 0.731 71 A CB 0.949 19.968 19.000 0.033 0.000 1.299 71 A HN 0.700 nan 8.150 nan 0.000 0.413 72 I N 1.392 121.978 120.570 0.027 0.000 2.529 72 I HA 0.609 4.780 4.170 0.001 0.000 0.284 72 I C 0.362 176.497 176.117 0.031 0.000 1.088 72 I CA -0.121 61.196 61.300 0.028 0.000 1.062 72 I CB 1.889 39.905 38.000 0.026 0.000 1.218 72 I HN 0.960 nan 8.210 nan 0.000 0.442 73 G N 3.282 112.104 108.800 0.036 0.000 2.578 73 G HA2 0.356 4.316 3.960 0.001 0.000 0.302 73 G HA3 0.356 4.316 3.960 0.001 0.000 0.302 73 G C -1.194 173.739 174.900 0.055 0.000 1.243 73 G CA -0.397 44.728 45.100 0.041 0.000 0.843 73 G HN 0.252 nan 8.290 nan 0.000 0.486 74 T N 0.599 115.186 114.554 0.056 0.000 2.814 74 T HA 0.501 4.851 4.350 0.001 0.000 0.297 74 T C -0.262 174.483 174.700 0.074 0.000 0.956 74 T CA 0.087 62.231 62.100 0.074 0.000 1.123 74 T CB 1.186 70.091 68.868 0.062 0.000 0.902 74 T HN 0.500 nan 8.240 nan 0.000 0.528 75 V N 5.425 125.404 119.914 0.109 0.000 2.487 75 V HA 0.432 4.552 4.120 0.001 0.000 0.298 75 V C -0.191 175.992 176.094 0.149 0.000 1.028 75 V CA -0.897 61.460 62.300 0.095 0.000 0.860 75 V CB 1.586 33.446 31.823 0.061 0.000 0.991 75 V HN 0.722 nan 8.190 nan 0.000 0.427 76 L N 5.083 126.364 121.223 0.097 0.000 2.309 76 L HA 0.693 5.034 4.340 0.001 0.000 0.282 76 L C -0.594 176.317 176.870 0.068 0.000 1.036 76 L CA -0.795 54.102 54.840 0.095 0.000 0.806 76 L CB 1.810 43.901 42.059 0.053 0.000 1.220 76 L HN 0.326 nan 8.230 nan 0.000 0.429 77 V N 1.962 121.921 119.914 0.075 0.000 2.495 77 V HA 0.946 5.067 4.120 0.001 0.000 0.298 77 V C 0.374 176.454 176.094 -0.023 0.000 1.031 77 V CA -0.193 62.117 62.300 0.015 0.000 0.871 77 V CB 1.353 33.186 31.823 0.016 0.000 0.988 77 V HN 1.025 nan 8.190 nan 0.000 0.432 78 G N 5.126 113.908 108.800 -0.030 0.000 2.321 78 G HA2 0.383 4.344 3.960 0.001 0.000 0.296 78 G HA3 0.383 4.344 3.960 0.001 0.000 0.296 78 G C -3.181 171.703 174.900 -0.026 0.000 1.287 78 G CA -0.548 44.532 45.100 -0.033 0.000 0.846 78 G HN 0.408 nan 8.290 nan 0.000 0.508 79 P HA 0.200 nan 4.420 nan 0.000 0.235 79 P C 0.220 177.508 177.300 -0.019 0.000 1.765 79 P CA 0.355 63.444 63.100 -0.018 0.000 1.034 79 P CB -0.103 31.590 31.700 -0.012 0.000 1.984 80 T N 2.233 116.774 114.554 -0.022 0.000 2.909 80 T HA 0.262 4.613 4.350 0.001 0.000 0.289 80 T C -0.956 173.731 174.700 -0.022 0.000 1.005 80 T CA -1.934 60.152 62.100 -0.024 0.000 1.084 80 T CB 0.580 69.433 68.868 -0.025 0.000 0.975 80 T HN 0.072 nan 8.240 nan 0.000 0.509 81 P HA 0.064 nan 4.420 nan 0.000 0.220 81 P C 0.255 177.544 177.300 -0.018 0.000 1.148 81 P CA 0.607 63.696 63.100 -0.019 0.000 0.803 81 P CB 0.200 31.888 31.700 -0.020 0.000 0.782 82 V N -0.434 119.468 119.914 -0.019 0.000 3.048 82 V HA 0.316 4.436 4.120 0.001 0.000 0.303 82 V C -1.351 174.732 176.094 -0.019 0.000 1.214 82 V CA -1.136 61.153 62.300 -0.018 0.000 0.984 82 V CB 2.101 33.915 31.823 -0.016 0.000 1.054 82 V HN -0.177 nan 8.190 nan 0.000 0.430 83 N N 5.008 123.697 118.700 -0.018 0.000 2.411 83 N HA 0.268 5.009 4.740 0.001 0.000 0.261 83 N C -0.414 175.086 175.510 -0.016 0.000 1.248 83 N CA 0.663 53.702 53.050 -0.018 0.000 0.885 83 N CB 0.187 38.663 38.487 -0.018 0.000 1.062 83 N HN 0.730 nan 8.380 nan 0.000 0.471 84 I N -0.825 119.735 120.570 -0.016 0.000 2.498 84 I HA 0.473 4.644 4.170 0.001 0.000 0.290 84 I C -0.636 175.474 176.117 -0.012 0.000 1.032 84 I CA -1.051 60.239 61.300 -0.016 0.000 1.073 84 I CB 1.754 39.742 38.000 -0.019 0.000 1.251 84 I HN 0.031 nan 8.210 nan 0.000 0.426 85 I N 4.919 125.482 120.570 -0.011 0.000 2.304 85 I HA 0.481 4.651 4.170 0.001 0.000 0.291 85 I C 0.922 177.033 176.117 -0.010 0.000 1.018 85 I CA 0.110 61.405 61.300 -0.008 0.000 1.260 85 I CB 0.550 38.546 38.000 -0.008 0.000 1.390 85 I HN 0.895 nan 8.210 nan 0.000 0.475 86 G N 5.742 114.538 108.800 -0.007 0.000 2.557 86 G HA2 0.403 4.364 3.960 0.001 0.000 0.302 86 G HA3 0.403 4.364 3.960 0.001 0.000 0.302 86 G C 0.863 175.760 174.900 -0.006 0.000 1.311 86 G CA -0.553 44.542 45.100 -0.008 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.133 120.630 120.500 -0.006 0.000 2.127 87 R HA -0.141 4.200 4.340 0.001 0.000 0.238 87 R C 2.438 178.738 176.300 0.001 0.000 1.134 87 R CA 1.443 57.541 56.100 -0.004 0.000 0.975 87 R CB -0.201 30.097 30.300 -0.003 0.000 0.865 87 R HN 0.713 nan 8.270 nan 0.000 0.447 88 N N 1.374 120.077 118.700 0.005 0.000 2.137 88 N HA -0.212 4.529 4.740 0.001 0.000 0.190 88 N C 1.552 177.068 175.510 0.011 0.000 1.017 88 N CA 1.603 54.660 53.050 0.010 0.000 0.859 88 N CB -0.324 38.173 38.487 0.016 0.000 1.002 88 N HN 0.307 nan 8.380 nan 0.000 0.428 89 L N -0.285 120.944 121.223 0.009 0.000 2.408 89 L HA 0.210 4.551 4.340 0.001 0.000 0.215 89 L C 2.503 179.374 176.870 0.002 0.000 1.081 89 L CA 0.002 54.848 54.840 0.009 0.000 0.840 89 L CB -0.183 41.883 42.059 0.011 0.000 1.002 89 L HN -0.001 nan 8.230 nan 0.000 0.468 90 L N 0.327 121.546 121.223 -0.006 0.000 2.079 90 L HA -0.206 4.134 4.340 0.001 0.000 0.210 90 L C 2.858 179.718 176.870 -0.017 0.000 1.081 90 L CA 2.056 56.886 54.840 -0.018 0.000 0.752 90 L CB -0.978 41.069 42.059 -0.019 0.000 0.896 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.323 111.226 114.554 -0.008 0.000 2.788 91 T HA -0.238 4.112 4.350 0.001 0.000 0.268 91 T C 1.764 176.464 174.700 0.000 0.000 1.044 91 T CA 1.074 63.171 62.100 -0.004 0.000 1.139 91 T CB -0.354 68.515 68.868 0.001 0.000 0.867 91 T HN 0.383 nan 8.240 nan 0.000 0.454 92 Q N 1.091 120.895 119.800 0.007 0.000 2.124 92 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 92 Q C 2.407 178.421 176.000 0.025 0.000 0.977 92 Q CA 1.583 57.397 55.803 0.018 0.000 0.850 92 Q CB -0.525 28.227 28.738 0.023 0.000 0.901 92 Q HN 0.863 nan 8.270 nan 0.000 0.429 93 I N -3.822 116.753 120.570 0.008 0.000 3.812 93 I HA 0.337 4.508 4.170 0.001 0.000 0.320 93 I C 0.814 176.892 176.117 -0.065 0.000 1.276 93 I CA 0.523 61.820 61.300 -0.004 0.000 1.164 93 I CB -0.068 37.907 38.000 -0.040 0.000 1.009 93 I HN 0.152 nan 8.210 nan 0.000 0.431 94 G N 1.382 110.161 108.800 -0.035 0.000 2.160 94 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 94 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 94 G C 0.196 175.060 174.900 -0.061 0.000 1.022 94 G CA 0.063 45.141 45.100 -0.036 0.000 0.741 94 G HN 0.597 nan 8.290 nan 0.000 0.508 95 C N 2.111 121.371 119.300 -0.066 0.000 2.499 95 C HA 0.799 5.260 4.460 0.001 0.000 0.386 95 C C 1.175 176.144 174.990 -0.035 0.000 1.293 95 C CA 0.732 59.712 59.018 -0.064 0.000 1.884 95 C CB -0.474 27.227 27.740 -0.065 0.000 2.509 95 C HN 1.060 nan 8.230 nan 0.000 0.566 96 T N 4.648 119.185 114.554 -0.029 0.000 2.916 96 T HA 0.612 4.963 4.350 0.001 0.000 0.292 96 T C -0.772 173.928 174.700 0.000 0.000 1.055 96 T CA -0.816 61.276 62.100 -0.013 0.000 1.009 96 T CB 1.015 69.874 68.868 -0.015 0.000 1.118 96 T HN 0.602 nan 8.240 nan 0.000 0.497 97 L N 2.194 123.430 121.223 0.022 0.000 2.312 97 L HA 0.541 4.881 4.340 0.001 0.000 0.281 97 L C 0.128 177.042 176.870 0.074 0.000 1.070 97 L CA -0.790 54.087 54.840 0.061 0.000 0.805 97 L CB 0.833 42.950 42.059 0.097 0.000 1.174 97 L HN 0.690 nan 8.230 nan 0.000 0.434 98 N N 3.687 122.449 118.700 0.103 0.000 2.260 98 N HA 0.626 5.367 4.740 0.001 0.000 0.293 98 N C -1.234 174.387 175.510 0.185 0.000 1.058 98 N CA -0.352 52.727 53.050 0.048 0.000 0.824 98 N CB 2.800 41.287 38.487 0.000 0.000 1.551 98 N HN 0.383 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574