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 2xqs_1_C DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.606 176.600 0.010 0.000 1.382 2 E CA 0.000 56.408 56.400 0.013 0.000 0.976 2 E CB 0.000 29.711 29.700 0.018 0.000 0.812 3 S N 2.326 118.031 115.700 0.009 0.000 2.689 3 S HA 0.605 5.076 4.470 0.001 0.000 0.274 3 S C -1.553 173.051 174.600 0.006 0.000 1.176 3 S CA -0.328 57.876 58.200 0.007 0.000 1.014 3 S CB 0.242 63.445 63.200 0.004 0.000 1.071 3 S HN 0.607 nan 8.310 nan 0.000 0.478 4 N N 3.300 122.003 118.700 0.006 0.000 3.439 4 N HA 0.422 5.162 4.740 0.001 0.000 0.313 4 N C 0.519 176.030 175.510 0.001 0.000 1.598 4 N CA -1.010 52.042 53.050 0.002 0.000 0.830 4 N CB 0.095 38.584 38.487 0.003 0.000 1.849 4 N HN 0.364 nan 8.380 nan 0.000 0.598 5 L N -0.329 120.891 121.223 -0.004 0.000 1.988 5 L HA -0.096 4.244 4.340 0.001 0.000 0.207 5 L C 1.493 178.362 176.870 -0.001 0.000 1.071 5 L CA 1.948 56.785 54.840 -0.006 0.000 0.744 5 L CB -0.584 41.466 42.059 -0.015 0.000 0.893 5 L HN 0.756 nan 8.230 nan 0.000 0.433 6 T N -0.797 113.757 114.554 -0.000 0.000 2.759 6 T HA -0.204 4.146 4.350 0.001 0.000 0.269 6 T C 1.767 176.490 174.700 0.039 0.000 1.042 6 T CA 1.962 64.072 62.100 0.017 0.000 1.140 6 T CB -0.564 68.313 68.868 0.014 0.000 0.864 6 T HN 0.671 nan 8.240 nan 0.000 0.455 7 T N 0.861 115.432 114.554 0.030 0.000 2.777 7 T HA 0.068 4.419 4.350 0.001 0.000 0.266 7 T C 2.292 176.998 174.700 0.009 0.000 1.040 7 T CA 1.047 63.160 62.100 0.022 0.000 1.141 7 T CB -0.597 68.279 68.868 0.015 0.000 0.868 7 T HN 0.339 nan 8.240 nan 0.000 0.444 8 A N 2.045 124.869 122.820 0.006 0.000 1.902 8 A HA 0.308 4.628 4.320 0.001 0.000 0.217 8 A C 2.848 180.434 177.584 0.002 0.000 1.181 8 A CA 2.000 54.038 52.037 0.001 0.000 0.623 8 A CB -1.458 17.542 19.000 -0.000 0.000 0.818 8 A HN 0.769 nan 8.150 nan 0.000 0.443 9 A N -0.748 122.076 122.820 0.007 0.000 1.877 9 A HA -0.092 4.229 4.320 0.001 0.000 0.216 9 A C 2.431 180.023 177.584 0.014 0.000 1.186 9 A CA 2.058 54.102 52.037 0.011 0.000 0.620 9 A CB -1.062 17.947 19.000 0.016 0.000 0.822 9 A HN 0.436 nan 8.150 nan 0.000 0.443 10 S N -0.682 115.031 115.700 0.022 0.000 2.392 10 S HA -0.206 4.265 4.470 0.001 0.000 0.232 10 S C 2.005 176.597 174.600 -0.014 0.000 1.041 10 S CA 1.890 60.099 58.200 0.015 0.000 1.026 10 S CB -0.695 62.517 63.200 0.018 0.000 0.845 10 S HN 0.892 nan 8.310 nan 0.000 0.465 11 V N -0.756 119.147 119.914 -0.019 0.000 2.488 11 V HA 0.031 4.151 4.120 0.001 0.000 0.246 11 V C 1.928 178.008 176.094 -0.023 0.000 1.046 11 V CA 0.875 63.156 62.300 -0.033 0.000 1.053 11 V CB -0.641 31.163 31.823 -0.033 0.000 0.679 11 V HN 0.313 nan 8.190 nan 0.000 0.458 12 I N 1.643 122.206 120.570 -0.012 0.000 2.252 12 I HA -0.068 4.102 4.170 0.001 0.000 0.245 12 I C 2.969 179.083 176.117 -0.004 0.000 1.102 12 I CA 1.736 63.032 61.300 -0.007 0.000 1.385 12 I CB -1.637 36.362 38.000 -0.002 0.000 1.064 12 I HN 0.394 nan 8.210 nan 0.000 0.414 13 A N 1.134 123.954 122.820 0.000 0.000 1.892 13 A HA -0.222 4.098 4.320 0.001 0.000 0.218 13 A C 2.613 180.195 177.584 -0.003 0.000 1.188 13 A CA 2.429 54.469 52.037 0.005 0.000 0.631 13 A CB -0.965 18.044 19.000 0.015 0.000 0.822 13 A HN 0.413 nan 8.150 nan 0.000 0.447 14 A N -0.162 122.648 122.820 -0.017 0.000 1.869 14 A HA 0.008 4.328 4.320 0.001 0.000 0.218 14 A C 2.577 180.151 177.584 -0.017 0.000 1.203 14 A CA 2.914 54.935 52.037 -0.027 0.000 0.638 14 A CB -1.282 17.684 19.000 -0.057 0.000 0.831 14 A HN 1.254 nan 8.150 nan 0.000 0.450 15 A N -0.624 122.186 122.820 -0.016 0.000 1.902 15 A HA -0.016 4.304 4.320 0.001 0.000 0.217 15 A C 2.199 179.782 177.584 -0.003 0.000 1.181 15 A CA 1.488 53.519 52.037 -0.010 0.000 0.623 15 A CB -0.616 18.378 19.000 -0.010 0.000 0.818 15 A HN 0.492 nan 8.150 nan 0.000 0.443 16 L N -0.820 120.403 121.223 -0.000 0.000 2.042 16 L HA -0.242 4.099 4.340 0.001 0.000 0.210 16 L C 3.131 180.006 176.870 0.009 0.000 1.076 16 L CA 1.242 56.085 54.840 0.005 0.000 0.749 16 L CB -0.710 41.353 42.059 0.007 0.000 0.893 16 L HN 0.474 nan 8.230 nan 0.000 0.432 17 A N -0.778 122.048 122.820 0.010 0.000 1.902 17 A HA -0.178 4.142 4.320 0.001 0.000 0.217 17 A C 2.340 179.934 177.584 0.017 0.000 1.181 17 A CA 2.031 54.078 52.037 0.018 0.000 0.623 17 A CB -0.741 18.270 19.000 0.019 0.000 0.818 17 A HN 0.234 nan 8.150 nan 0.000 0.443 18 V N -0.841 119.079 119.914 0.010 0.000 2.725 18 V HA 0.080 4.201 4.120 0.001 0.000 0.247 18 V C 2.316 178.412 176.094 0.004 0.000 1.058 18 V CA 1.738 64.042 62.300 0.007 0.000 1.080 18 V CB -0.264 31.561 31.823 0.004 0.000 0.713 18 V HN 0.551 nan 8.190 nan 0.000 0.465 19 G N -0.124 108.679 108.800 0.004 0.000 2.496 19 G HA2 -0.149 3.812 3.960 0.001 0.000 0.214 19 G HA3 -0.149 3.812 3.960 0.001 0.000 0.214 19 G C 1.508 176.410 174.900 0.004 0.000 1.234 19 G CA 1.012 46.114 45.100 0.003 0.000 0.807 19 G HN 0.439 nan 8.290 nan 0.000 0.543 20 I N 1.559 122.133 120.570 0.007 0.000 2.194 20 I HA -0.157 4.014 4.170 0.001 0.000 0.246 20 I C 2.937 179.060 176.117 0.010 0.000 1.093 20 I CA 1.118 62.423 61.300 0.009 0.000 1.355 20 I CB -0.451 37.556 38.000 0.012 0.000 1.046 20 I HN 0.274 nan 8.210 nan 0.000 0.413 21 G N -0.181 108.626 108.800 0.013 0.000 2.653 21 G HA2 -0.213 3.747 3.960 0.001 0.000 0.212 21 G HA3 -0.213 3.747 3.960 0.001 0.000 0.212 21 G C 1.616 176.517 174.900 0.001 0.000 1.138 21 G CA 1.014 46.122 45.100 0.013 0.000 0.782 21 G HN 0.534 nan 8.290 nan 0.000 0.535 22 S N -0.638 115.062 115.700 -0.000 0.000 2.502 22 S HA 0.180 4.650 4.470 0.001 0.000 0.215 22 S C 2.120 176.718 174.600 -0.003 0.000 1.009 22 S CA -0.121 58.075 58.200 -0.006 0.000 0.908 22 S CB -0.061 63.136 63.200 -0.006 0.000 0.801 22 S HN 0.278 nan 8.310 nan 0.000 0.505 23 I N 2.419 122.990 120.570 0.001 0.000 2.099 23 I HA -0.103 4.068 4.170 0.001 0.000 0.239 23 I C 2.921 179.039 176.117 0.003 0.000 1.066 23 I CA 1.564 62.866 61.300 0.003 0.000 1.324 23 I CB -1.163 36.840 38.000 0.005 0.000 1.037 23 I HN 0.494 nan 8.210 nan 0.000 0.401 24 G N 1.281 110.084 108.800 0.005 0.000 2.511 24 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 24 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 24 G C -0.559 174.343 174.900 0.003 0.000 1.218 24 G CA 0.860 45.964 45.100 0.006 0.000 0.788 24 G HN 0.284 nan 8.290 nan 0.000 0.560 25 P HA -0.105 nan 4.420 nan 0.000 0.217 25 P C 2.081 179.378 177.300 -0.005 0.000 1.151 25 P CA 1.880 64.977 63.100 -0.006 0.000 0.849 25 P CB -0.446 31.241 31.700 -0.022 0.000 0.787 26 G N -0.462 108.335 108.800 -0.005 0.000 2.433 26 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 26 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 26 G C 1.494 176.393 174.900 -0.001 0.000 1.186 26 G CA 0.604 45.702 45.100 -0.004 0.000 0.779 26 G HN 0.219 nan 8.290 nan 0.000 0.543 27 L N 0.946 122.170 121.223 0.000 0.000 2.012 27 L HA -0.017 4.323 4.340 0.001 0.000 0.210 27 L C 3.214 180.084 176.870 0.001 0.000 1.073 27 L CA 1.215 56.055 54.840 0.001 0.000 0.748 27 L CB -0.823 41.237 42.059 0.002 0.000 0.891 27 L HN 0.315 nan 8.230 nan 0.000 0.431 28 G N -0.872 107.929 108.800 0.002 0.000 2.476 28 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 28 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 28 G C 1.501 176.403 174.900 0.003 0.000 1.164 28 G CA 0.608 45.709 45.100 0.003 0.000 0.768 28 G HN 0.428 nan 8.290 nan 0.000 0.560 29 Q N 0.054 119.856 119.800 0.003 0.000 2.084 29 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 29 Q C 2.884 178.885 176.000 0.002 0.000 0.978 29 Q CA 1.041 56.846 55.803 0.004 0.000 0.844 29 Q CB -0.435 28.304 28.738 0.003 0.000 0.898 29 Q HN 0.464 nan 8.270 nan 0.000 0.426 30 G N 1.106 109.907 108.800 0.001 0.000 2.446 30 G HA2 -0.363 3.598 3.960 0.001 0.000 0.217 30 G HA3 -0.363 3.598 3.960 0.001 0.000 0.217 30 G C 1.382 176.282 174.900 0.000 0.000 1.168 30 G CA 1.166 46.266 45.100 0.000 0.000 0.771 30 G HN 0.261 nan 8.290 nan 0.000 0.551 31 Q N 1.019 120.818 119.800 -0.000 0.000 2.045 31 Q HA -0.007 4.333 4.340 0.001 0.000 0.206 31 Q C 2.650 178.649 176.000 -0.002 0.000 0.991 31 Q CA 2.463 58.265 55.803 -0.001 0.000 0.851 31 Q CB -0.826 27.911 28.738 -0.002 0.000 0.911 31 Q HN 0.377 nan 8.270 nan 0.000 0.418 32 A N 0.325 123.145 122.820 -0.001 0.000 1.877 32 A HA -0.019 4.301 4.320 0.001 0.000 0.216 32 A C 2.330 179.914 177.584 -0.001 0.000 1.186 32 A CA 2.135 54.171 52.037 -0.002 0.000 0.620 32 A CB -1.316 17.684 19.000 0.000 0.000 0.822 32 A HN 0.578 nan 8.150 nan 0.000 0.443 33 A N -0.467 122.354 122.820 0.001 0.000 1.877 33 A HA 0.136 4.456 4.320 0.001 0.000 0.216 33 A C 2.477 180.061 177.584 0.000 0.000 1.186 33 A CA 1.966 54.004 52.037 0.001 0.000 0.620 33 A CB -1.545 17.456 19.000 0.002 0.000 0.822 33 A HN 0.800 nan 8.150 nan 0.000 0.443 34 G N -0.918 107.882 108.800 -0.000 0.000 2.513 34 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 34 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 34 G C 1.578 176.478 174.900 -0.001 0.000 1.160 34 G CA 1.111 46.211 45.100 -0.001 0.000 0.767 34 G HN 0.522 nan 8.290 nan 0.000 0.571 35 Q N 0.220 120.019 119.800 -0.002 0.000 2.119 35 Q HA -0.014 4.327 4.340 0.001 0.000 0.201 35 Q C 3.006 179.005 176.000 -0.003 0.000 0.972 35 Q CA 1.307 57.108 55.803 -0.003 0.000 0.847 35 Q CB -0.391 28.345 28.738 -0.004 0.000 0.903 35 Q HN 0.497 nan 8.270 nan 0.000 0.433 36 A N 0.884 123.703 122.820 -0.002 0.000 1.873 36 A HA -0.128 4.193 4.320 0.001 0.000 0.215 36 A C 2.347 179.930 177.584 -0.001 0.000 1.186 36 A CA 1.786 53.822 52.037 -0.001 0.000 0.616 36 A CB -0.821 18.180 19.000 0.000 0.000 0.823 36 A HN 0.282 nan 8.150 nan 0.000 0.442 37 V N -1.411 118.503 119.914 -0.000 0.000 2.427 37 V HA -0.243 3.877 4.120 0.001 0.000 0.248 37 V C 2.214 178.307 176.094 -0.001 0.000 1.051 37 V CA 2.384 64.684 62.300 -0.000 0.000 1.048 37 V CB -1.192 30.631 31.823 0.000 0.000 0.666 37 V HN 0.686 nan 8.190 nan 0.000 0.456 38 E N 1.653 121.853 120.200 -0.001 0.000 2.085 38 E HA -0.160 4.190 4.350 0.001 0.000 0.194 38 E C 2.185 178.784 176.600 -0.001 0.000 0.994 38 E CA 1.816 58.215 56.400 -0.001 0.000 0.801 38 E CB -0.714 28.985 29.700 -0.002 0.000 0.743 38 E HN 0.651 nan 8.360 nan 0.000 0.453 39 G N 1.339 110.138 108.800 -0.002 0.000 2.433 39 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 39 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 39 G C 1.629 176.528 174.900 -0.001 0.000 1.186 39 G CA 0.944 46.043 45.100 -0.002 0.000 0.779 39 G HN 0.272 nan 8.290 nan 0.000 0.543 40 I N 1.532 122.102 120.570 -0.001 0.000 2.151 40 I HA -0.283 3.887 4.170 0.001 0.000 0.243 40 I C 3.326 179.443 176.117 -0.000 0.000 1.080 40 I CA 1.160 62.460 61.300 -0.000 0.000 1.339 40 I CB -0.274 37.726 38.000 0.000 0.000 1.039 40 I HN 0.271 nan 8.210 nan 0.000 0.409 41 A N 0.549 123.369 122.820 -0.000 0.000 1.908 41 A HA -0.270 4.050 4.320 0.001 0.000 0.218 41 A C 2.411 179.995 177.584 -0.001 0.000 1.181 41 A CA 1.963 54.000 52.037 -0.000 0.000 0.627 41 A CB -0.660 18.340 19.000 -0.001 0.000 0.818 41 A HN 0.360 nan 8.150 nan 0.000 0.445 42 R N -1.323 119.177 120.500 -0.001 0.000 2.070 42 R HA -0.122 4.218 4.340 0.001 0.000 0.232 42 R C 0.676 176.976 176.300 -0.001 0.000 1.138 42 R CA 1.775 57.874 56.100 -0.001 0.000 0.936 42 R CB -0.089 30.210 30.300 -0.002 0.000 0.839 42 R HN 0.424 nan 8.270 nan 0.000 0.429 43 Q N -0.323 119.476 119.800 -0.001 0.000 2.788 43 Q HA 0.247 4.587 4.340 0.001 0.000 0.261 43 Q C -2.253 173.746 176.000 -0.001 0.000 1.029 43 Q CA -2.297 53.505 55.803 -0.001 0.000 0.848 43 Q CB 1.686 30.424 28.738 -0.001 0.000 1.185 43 Q HN 0.072 nan 8.270 nan 0.000 0.482 44 P HA -0.194 nan 4.420 nan 0.000 0.216 44 P C 0.498 177.798 177.300 0.000 0.000 1.150 44 P CA 1.176 64.276 63.100 0.000 0.000 0.843 44 P CB 0.409 32.109 31.700 0.000 0.000 0.787 45 E N -0.888 119.312 120.200 0.000 0.000 2.331 45 E HA -0.122 4.229 4.350 0.001 0.000 0.199 45 E C 1.458 178.059 176.600 0.000 0.000 1.008 45 E CA 1.144 57.544 56.400 0.000 0.000 0.843 45 E CB -0.314 29.386 29.700 0.000 0.000 0.761 45 E HN 0.245 nan 8.360 nan 0.000 0.507 46 A N 0.717 123.537 122.820 0.000 0.000 2.430 46 A HA 0.016 4.337 4.320 0.001 0.000 0.243 46 A C 1.758 179.342 177.584 0.001 0.000 1.254 46 A CA -0.093 51.944 52.037 0.000 0.000 0.914 46 A CB 0.072 19.072 19.000 -0.001 0.000 0.998 46 A HN 0.150 nan 8.150 nan 0.000 0.515 47 E N 0.833 121.034 120.200 0.001 0.000 2.082 47 E HA -0.275 4.076 4.350 0.001 0.000 0.215 47 E C 1.980 178.581 176.600 0.002 0.000 1.048 47 E CA 2.074 58.475 56.400 0.001 0.000 0.869 47 E CB -0.565 29.136 29.700 0.001 0.000 0.773 47 E HN 0.461 nan 8.360 nan 0.000 0.466 48 G N 0.832 109.634 108.800 0.002 0.000 2.469 48 G HA2 -0.293 3.667 3.960 0.001 0.000 0.219 48 G HA3 -0.293 3.667 3.960 0.001 0.000 0.219 48 G C 1.602 176.505 174.900 0.004 0.000 1.150 48 G CA 1.233 46.335 45.100 0.003 0.000 0.763 48 G HN 0.297 nan 8.290 nan 0.000 0.561 49 K N -0.330 120.072 120.400 0.003 0.000 2.211 49 K HA 0.138 4.459 4.320 0.001 0.000 0.203 49 K C 2.361 178.962 176.600 0.002 0.000 1.050 49 K CA 0.536 56.824 56.287 0.002 0.000 0.945 49 K CB -0.088 32.412 32.500 0.001 0.000 0.732 49 K HN 0.351 nan 8.250 nan 0.000 0.451 50 I N 0.339 120.910 120.570 0.002 0.000 2.235 50 I HA -0.196 3.975 4.170 0.001 0.000 0.241 50 I C 2.612 178.731 176.117 0.004 0.000 1.085 50 I CA 0.758 62.059 61.300 0.001 0.000 1.378 50 I CB -0.143 37.857 38.000 0.000 0.000 1.076 50 I HN 0.093 nan 8.210 nan 0.000 0.415 51 R N 0.932 121.435 120.500 0.005 0.000 2.117 51 R HA -0.190 4.151 4.340 0.001 0.000 0.243 51 R C 2.213 178.519 176.300 0.010 0.000 1.143 51 R CA 1.840 57.944 56.100 0.007 0.000 0.968 51 R CB -0.499 29.805 30.300 0.006 0.000 0.863 51 R HN 0.472 nan 8.270 nan 0.000 0.444 52 G N -1.188 107.618 108.800 0.010 0.000 2.394 52 G HA2 -0.194 3.767 3.960 0.001 0.000 0.214 52 G HA3 -0.194 3.767 3.960 0.001 0.000 0.214 52 G C 1.306 176.216 174.900 0.017 0.000 1.176 52 G CA 1.078 46.187 45.100 0.014 0.000 0.786 52 G HN 0.313 nan 8.290 nan 0.000 0.533 53 T N 1.082 115.642 114.554 0.011 0.000 2.867 53 T HA -0.075 4.275 4.350 0.001 0.000 0.268 53 T C 2.217 176.923 174.700 0.010 0.000 1.057 53 T CA 1.020 63.125 62.100 0.007 0.000 1.136 53 T CB -0.139 68.726 68.868 -0.004 0.000 0.874 53 T HN 0.124 nan 8.240 nan 0.000 0.466 54 L N 0.965 122.194 121.223 0.011 0.000 2.027 54 L HA 0.107 4.448 4.340 0.001 0.000 0.206 54 L C 2.130 179.016 176.870 0.027 0.000 1.074 54 L CA 1.516 56.365 54.840 0.014 0.000 0.745 54 L CB -0.775 41.290 42.059 0.009 0.000 0.898 54 L HN 0.227 nan 8.230 nan 0.000 0.433 55 L N -1.361 119.879 121.223 0.029 0.000 2.042 55 L HA -0.244 4.096 4.340 0.001 0.000 0.210 55 L C 2.496 179.405 176.870 0.065 0.000 1.076 55 L CA 1.122 55.984 54.840 0.037 0.000 0.749 55 L CB -0.452 41.625 42.059 0.030 0.000 0.893 55 L HN 0.374 nan 8.230 nan 0.000 0.432 56 L N -0.454 120.815 121.223 0.076 0.000 1.944 56 L HA -0.282 4.059 4.340 0.001 0.000 0.218 56 L C 2.670 179.656 176.870 0.193 0.000 1.075 56 L CA 2.207 57.130 54.840 0.137 0.000 0.767 56 L CB -0.837 41.276 42.059 0.091 0.000 0.890 56 L HN 0.149 nan 8.230 nan 0.000 0.434 57 S N -0.417 115.337 115.700 0.090 0.000 2.368 57 S HA -0.260 4.210 4.470 0.001 0.000 0.226 57 S C 1.991 176.664 174.600 0.123 0.000 1.044 57 S CA 1.932 60.175 58.200 0.072 0.000 1.062 57 S CB -0.709 62.497 63.200 0.010 0.000 0.931 57 S HN 0.450 nan 8.310 nan 0.000 0.440 58 L N 1.006 122.276 121.223 0.079 0.000 2.043 58 L HA -0.249 4.092 4.340 0.001 0.000 0.212 58 L C 2.795 179.702 176.870 0.061 0.000 1.075 58 L CA 1.329 56.202 54.840 0.055 0.000 0.752 58 L CB -0.803 41.275 42.059 0.031 0.000 0.891 58 L HN 0.372 nan 8.230 nan 0.000 0.432 59 A N -0.069 122.799 122.820 0.081 0.000 1.865 59 A HA -0.240 4.080 4.320 0.001 0.000 0.217 59 A C 2.061 179.646 177.584 0.002 0.000 1.191 59 A CA 1.639 53.691 52.037 0.026 0.000 0.623 59 A CB -0.997 18.010 19.000 0.012 0.000 0.826 59 A HN 0.286 nan 8.150 nan 0.000 0.444 60 F N -0.632 119.302 119.950 -0.027 0.000 2.091 60 F HA -0.267 4.260 4.527 0.001 0.000 0.299 60 F C 2.663 178.428 175.800 -0.059 0.000 1.103 60 F CA 2.147 60.130 58.000 -0.028 0.000 1.228 60 F CB -0.331 38.665 39.000 -0.007 0.000 0.984 60 F HN 0.143 nan 8.300 nan 0.000 0.477 61 M N -0.607 119.079 119.600 0.142 0.000 2.099 61 M HA -0.217 4.264 4.480 0.001 0.000 0.262 61 M C 2.233 178.509 176.300 -0.040 0.000 1.067 61 M CA 1.790 57.116 55.300 0.043 0.000 1.124 61 M CB -0.328 32.296 32.600 0.039 0.000 1.353 61 M HN 0.027 nan 8.290 nan 0.000 0.410 62 E N 0.536 120.708 120.200 -0.046 0.000 2.085 62 E HA -0.182 4.168 4.350 0.001 0.000 0.194 62 E C 1.758 178.252 176.600 -0.175 0.000 0.994 62 E CA 1.862 58.211 56.400 -0.084 0.000 0.801 62 E CB -0.144 29.521 29.700 -0.059 0.000 0.743 62 E HN 0.437 nan 8.360 nan 0.000 0.453 63 A N 0.625 123.307 122.820 -0.230 0.000 1.940 63 A HA -0.183 4.137 4.320 0.001 0.000 0.219 63 A C 2.269 179.329 177.584 -0.873 0.000 1.176 63 A CA 1.510 53.287 52.037 -0.434 0.000 0.631 63 A CB -0.801 17.985 19.000 -0.358 0.000 0.814 63 A HN 0.369 nan 8.150 nan 0.000 0.446 64 L N -1.022 119.858 121.223 -0.572 0.000 2.013 64 L HA -0.215 4.125 4.340 0.001 0.000 0.212 64 L C 2.783 179.424 176.870 -0.381 0.000 1.073 64 L CA 2.028 56.574 54.840 -0.490 0.000 0.753 64 L CB -0.933 41.045 42.059 -0.135 0.000 0.890 64 L HN 0.348 nan 8.230 nan 0.000 0.432 65 T N -0.282 114.130 114.554 -0.237 0.000 2.904 65 T HA -0.038 4.312 4.350 0.001 0.000 0.267 65 T C 1.858 176.486 174.700 -0.120 0.000 1.059 65 T CA 0.805 62.831 62.100 -0.123 0.000 1.137 65 T CB -0.107 68.717 68.868 -0.074 0.000 0.879 65 T HN 0.188 nan 8.240 nan 0.000 0.467 66 I N 0.543 120.990 120.570 -0.204 0.000 2.567 66 I HA -0.179 3.991 4.170 0.001 0.000 0.257 66 I C 1.803 177.934 176.117 0.024 0.000 1.184 66 I CA 1.037 62.272 61.300 -0.110 0.000 1.451 66 I CB -0.274 37.652 38.000 -0.125 0.000 1.089 66 I HN 0.267 nan 8.210 nan 0.000 0.441 67 Y N 0.563 120.860 120.300 -0.004 0.000 2.200 67 Y HA -0.092 4.459 4.550 0.001 0.000 0.290 67 Y C 2.617 178.517 175.900 -0.000 0.000 1.137 67 Y CA 0.768 58.866 58.100 -0.003 0.000 1.163 67 Y CB -1.639 36.820 38.460 -0.001 0.000 0.988 67 Y HN 0.114 nan 8.280 nan 0.000 0.518 68 G N -0.177 108.709 108.800 0.142 0.000 2.408 68 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 68 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 68 G C 1.742 176.675 174.900 0.054 0.000 1.150 68 G CA 0.872 46.019 45.100 0.078 0.000 0.776 68 G HN 0.349 nan 8.290 nan 0.000 0.542 69 L N 0.820 122.071 121.223 0.047 0.000 2.046 69 L HA 0.004 4.345 4.340 0.001 0.000 0.208 69 L C 2.928 179.829 176.870 0.052 0.000 1.077 69 L CA 1.347 56.210 54.840 0.038 0.000 0.747 69 L CB -0.590 41.486 42.059 0.028 0.000 0.896 69 L HN 0.080 nan 8.230 nan 0.000 0.432 70 V N -1.109 118.848 119.914 0.072 0.000 2.255 70 V HA -0.330 3.791 4.120 0.001 0.000 0.247 70 V C 2.543 178.665 176.094 0.046 0.000 1.051 70 V CA 1.860 64.201 62.300 0.069 0.000 1.018 70 V CB -0.595 31.280 31.823 0.087 0.000 0.641 70 V HN 0.341 nan 8.190 nan 0.000 0.445 71 V N 0.089 120.029 119.914 0.044 0.000 2.380 71 V HA -0.327 3.794 4.120 0.001 0.000 0.251 71 V C 2.637 178.733 176.094 0.004 0.000 1.063 71 V CA 2.231 64.543 62.300 0.021 0.000 1.055 71 V CB -1.061 30.778 31.823 0.027 0.000 0.657 71 V HN 0.598 nan 8.190 nan 0.000 0.455 72 A N -0.563 122.260 122.820 0.005 0.000 1.898 72 A HA -0.118 4.202 4.320 0.001 0.000 0.216 72 A C 2.176 179.731 177.584 -0.049 0.000 1.181 72 A CA 1.636 53.658 52.037 -0.024 0.000 0.620 72 A CB -0.467 18.523 19.000 -0.017 0.000 0.819 72 A HN 0.505 nan 8.150 nan 0.000 0.442 73 L N -0.442 120.786 121.223 0.007 0.000 2.083 73 L HA -0.157 4.184 4.340 0.001 0.000 0.209 73 L C 2.513 179.417 176.870 0.056 0.000 1.083 73 L CA 0.963 55.843 54.840 0.067 0.000 0.752 73 L CB -0.614 41.544 42.059 0.163 0.000 0.899 73 L HN 0.246 nan 8.230 nan 0.000 0.433 74 V N 0.144 120.074 119.914 0.026 0.000 2.261 74 V HA -0.293 3.828 4.120 0.001 0.000 0.246 74 V C 2.419 178.487 176.094 -0.043 0.000 1.047 74 V CA 1.638 63.939 62.300 0.003 0.000 1.015 74 V CB -0.416 31.395 31.823 -0.021 0.000 0.642 74 V HN 0.347 nan 8.190 nan 0.000 0.446 75 L N -0.952 120.233 121.223 -0.063 0.000 2.189 75 L HA -0.210 4.130 4.340 0.001 0.000 0.214 75 L C 2.291 179.088 176.870 -0.122 0.000 1.097 75 L CA 1.138 55.931 54.840 -0.078 0.000 0.764 75 L CB -0.369 41.656 42.059 -0.057 0.000 0.900 75 L HN 0.333 nan 8.230 nan 0.000 0.436 76 L N -2.371 118.722 121.223 -0.217 0.000 2.286 76 L HA 0.033 4.374 4.340 0.001 0.000 0.203 76 L C 1.724 178.349 176.870 -0.408 0.000 1.068 76 L CA 1.558 56.142 54.840 -0.426 0.000 0.811 76 L CB -0.421 41.184 42.059 -0.757 0.000 0.989 76 L HN 0.049 nan 8.230 nan 0.000 0.467 77 F N -1.391 118.550 119.950 -0.015 0.000 2.727 77 F HA 0.440 4.967 4.527 0.000 0.000 0.302 77 F C 1.269 177.054 175.800 -0.025 0.000 1.107 77 F CA -0.000 57.990 58.000 -0.016 0.000 1.277 77 F CB -0.148 38.844 39.000 -0.013 0.000 1.079 77 F HN -0.040 nan 8.300 nan 0.000 0.594 78 A N 0.037 122.926 122.820 0.114 0.000 2.806 78 A HA 0.268 4.588 4.320 0.001 0.000 0.266 78 A C -0.192 177.369 177.584 -0.039 0.000 0.926 78 A CA -0.462 51.598 52.037 0.038 0.000 1.068 78 A CB -0.899 18.120 19.000 0.032 0.000 1.189 78 A HN 0.118 nan 8.150 nan 0.000 0.481 79 N N 1.901 120.572 118.700 -0.049 0.000 2.447 79 N HA 0.174 4.914 4.740 0.001 0.000 0.263 79 N C -0.739 174.667 175.510 -0.175 0.000 1.226 79 N CA -0.663 52.319 53.050 -0.113 0.000 0.906 79 N CB 1.100 39.553 38.487 -0.057 0.000 1.060 79 N HN 0.237 nan 8.380 nan 0.000 0.468 80 P HA -0.063 nan 4.420 nan 0.000 0.225 80 P C 0.170 177.282 177.300 -0.314 0.000 1.156 80 P CA 1.319 64.123 63.100 -0.494 0.000 0.787 80 P CB 0.166 31.291 31.700 -0.958 0.000 0.802 81 F N -0.427 119.524 119.950 0.002 0.000 2.557 81 F HA 0.119 4.646 4.527 0.001 0.000 0.278 81 F C 1.452 177.252 175.800 0.000 0.000 1.051 81 F CA -0.329 57.671 58.000 0.000 0.000 1.357 81 F CB 0.419 39.418 39.000 -0.003 0.000 1.104 81 F HN -0.289 nan 8.300 nan 0.000 0.654 82 V N 0.000 120.015 119.914 0.168 0.000 0.000 82 V HA 0.000 4.120 4.120 0.001 0.000 0.000 82 V CA 0.000 62.358 62.300 0.097 0.000 0.000 82 V CB 0.000 31.877 31.823 0.090 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000