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_D 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 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.704 29.700 0.006 0.000 0.812 3 S N 1.654 117.355 115.700 0.002 0.000 2.486 3 S HA 0.247 4.718 4.470 0.001 0.000 0.144 3 S C -1.020 173.581 174.600 0.001 0.000 1.542 3 S CA -0.313 57.887 58.200 0.000 0.000 1.262 3 S CB -0.763 62.436 63.200 -0.001 0.000 1.462 3 S HN 0.562 nan 8.310 nan 0.000 0.381 4 N N 1.581 120.283 118.700 0.004 0.000 2.418 4 N HA 0.390 5.130 4.740 0.001 0.000 0.283 4 N C 1.284 176.796 175.510 0.002 0.000 1.267 4 N CA -0.919 52.133 53.050 0.003 0.000 0.975 4 N CB 0.202 38.692 38.487 0.006 0.000 1.167 4 N HN 0.262 nan 8.380 nan 0.000 0.581 5 L N -1.008 120.214 121.223 -0.001 0.000 2.013 5 L HA -0.213 4.127 4.340 0.001 0.000 0.212 5 L C 1.628 178.500 176.870 0.005 0.000 1.073 5 L CA 1.778 56.617 54.840 -0.002 0.000 0.753 5 L CB -0.652 41.401 42.059 -0.010 0.000 0.890 5 L HN 0.734 nan 8.230 nan 0.000 0.432 6 T N -1.440 113.120 114.554 0.011 0.000 2.915 6 T HA -0.139 4.212 4.350 0.001 0.000 0.269 6 T C 1.721 176.445 174.700 0.040 0.000 1.071 6 T CA 1.605 63.724 62.100 0.033 0.000 1.132 6 T CB -0.343 68.556 68.868 0.051 0.000 0.878 6 T HN 0.608 nan 8.240 nan 0.000 0.479 7 T N 0.741 115.310 114.554 0.024 0.000 2.857 7 T HA 0.155 4.506 4.350 0.001 0.000 0.266 7 T C 2.329 177.029 174.700 0.000 0.000 1.048 7 T CA 0.815 62.921 62.100 0.010 0.000 1.139 7 T CB -0.475 68.394 68.868 0.001 0.000 0.874 7 T HN 0.327 nan 8.240 nan 0.000 0.455 8 A N 1.716 124.537 122.820 0.002 0.000 1.929 8 A HA 0.464 4.785 4.320 0.001 0.000 0.216 8 A C 2.744 180.329 177.584 0.001 0.000 1.176 8 A CA 1.470 53.505 52.037 -0.002 0.000 0.628 8 A CB -1.223 17.776 19.000 -0.002 0.000 0.816 8 A HN 0.670 nan 8.150 nan 0.000 0.444 9 A N -0.439 122.386 122.820 0.008 0.000 1.898 9 A HA -0.043 4.278 4.320 0.001 0.000 0.216 9 A C 2.435 180.029 177.584 0.016 0.000 1.181 9 A CA 1.964 54.009 52.037 0.013 0.000 0.620 9 A CB -0.839 18.172 19.000 0.018 0.000 0.819 9 A HN 0.430 nan 8.150 nan 0.000 0.442 10 S N -0.225 115.486 115.700 0.019 0.000 2.353 10 S HA -0.191 4.279 4.470 0.001 0.000 0.222 10 S C 2.100 176.693 174.600 -0.013 0.000 1.035 10 S CA 1.919 60.124 58.200 0.009 0.000 1.025 10 S CB -0.928 62.272 63.200 -0.000 0.000 0.902 10 S HN 0.846 nan 8.310 nan 0.000 0.440 11 V N 0.881 120.782 119.914 -0.021 0.000 2.343 11 V HA -0.127 3.994 4.120 0.001 0.000 0.247 11 V C 2.055 178.140 176.094 -0.016 0.000 1.051 11 V CA 1.324 63.606 62.300 -0.030 0.000 1.036 11 V CB -0.988 30.817 31.823 -0.030 0.000 0.654 11 V HN 0.329 nan 8.190 nan 0.000 0.451 12 I N 1.508 122.073 120.570 -0.007 0.000 2.163 12 I HA -0.213 3.958 4.170 0.001 0.000 0.243 12 I C 2.935 179.053 176.117 0.002 0.000 1.085 12 I CA 2.117 63.416 61.300 -0.001 0.000 1.347 12 I CB -1.663 36.338 38.000 0.002 0.000 1.044 12 I HN 0.437 nan 8.210 nan 0.000 0.408 13 A N 0.814 123.637 122.820 0.005 0.000 1.877 13 A HA -0.131 4.190 4.320 0.001 0.000 0.216 13 A C 2.591 180.180 177.584 0.009 0.000 1.186 13 A CA 2.063 54.107 52.037 0.012 0.000 0.620 13 A CB -0.876 18.137 19.000 0.021 0.000 0.822 13 A HN 0.416 nan 8.150 nan 0.000 0.443 14 A N -0.153 122.666 122.820 -0.002 0.000 1.908 14 A HA 0.086 4.407 4.320 0.001 0.000 0.218 14 A C 2.496 180.082 177.584 0.003 0.000 1.181 14 A CA 2.376 54.410 52.037 -0.005 0.000 0.627 14 A CB -1.018 17.965 19.000 -0.029 0.000 0.818 14 A HN 1.053 nan 8.150 nan 0.000 0.445 15 A N -0.211 122.609 122.820 -0.000 0.000 1.841 15 A HA -0.006 4.314 4.320 0.001 0.000 0.214 15 A C 2.173 179.763 177.584 0.009 0.000 1.195 15 A CA 1.395 53.434 52.037 0.004 0.000 0.611 15 A CB -0.726 18.274 19.000 0.001 0.000 0.835 15 A HN 0.455 nan 8.150 nan 0.000 0.443 16 L N -0.613 120.615 121.223 0.010 0.000 1.978 16 L HA -0.321 4.020 4.340 0.001 0.000 0.218 16 L C 3.159 180.040 176.870 0.018 0.000 1.075 16 L CA 1.582 56.430 54.840 0.013 0.000 0.767 16 L CB -0.844 41.224 42.059 0.014 0.000 0.890 16 L HN 0.487 nan 8.230 nan 0.000 0.434 17 A N -0.836 121.997 122.820 0.021 0.000 1.927 17 A HA -0.225 4.095 4.320 0.001 0.000 0.220 17 A C 2.328 179.930 177.584 0.029 0.000 1.185 17 A CA 2.395 54.450 52.037 0.029 0.000 0.639 17 A CB -0.916 18.104 19.000 0.034 0.000 0.820 17 A HN 0.273 nan 8.150 nan 0.000 0.451 18 V N -1.039 118.889 119.914 0.023 0.000 2.878 18 V HA 0.072 4.193 4.120 0.001 0.000 0.250 18 V C 2.323 178.426 176.094 0.014 0.000 1.075 18 V CA 1.626 63.938 62.300 0.020 0.000 1.096 18 V CB -0.135 31.701 31.823 0.020 0.000 0.724 18 V HN 0.594 nan 8.190 nan 0.000 0.467 19 G N -0.224 108.584 108.800 0.013 0.000 2.439 19 G HA2 -0.120 3.841 3.960 0.001 0.000 0.212 19 G HA3 -0.120 3.841 3.960 0.001 0.000 0.212 19 G C 1.478 176.385 174.900 0.011 0.000 1.199 19 G CA 0.845 45.951 45.100 0.011 0.000 0.807 19 G HN 0.447 nan 8.290 nan 0.000 0.537 20 I N 1.629 122.207 120.570 0.014 0.000 2.208 20 I HA -0.106 4.065 4.170 0.001 0.000 0.245 20 I C 3.041 179.168 176.117 0.018 0.000 1.097 20 I CA 0.978 62.287 61.300 0.015 0.000 1.363 20 I CB -0.441 37.570 38.000 0.018 0.000 1.051 20 I HN 0.248 nan 8.210 nan 0.000 0.413 21 G N 0.392 109.204 108.800 0.021 0.000 2.485 21 G HA2 -0.293 3.668 3.960 0.001 0.000 0.221 21 G HA3 -0.293 3.668 3.960 0.001 0.000 0.221 21 G C 1.676 176.583 174.900 0.012 0.000 1.115 21 G CA 1.234 46.347 45.100 0.023 0.000 0.751 21 G HN 0.544 nan 8.290 nan 0.000 0.567 22 S N -0.427 115.277 115.700 0.007 0.000 2.548 22 S HA 0.224 4.695 4.470 0.001 0.000 0.215 22 S C 2.081 176.683 174.600 0.004 0.000 0.976 22 S CA -0.029 58.172 58.200 0.001 0.000 0.908 22 S CB -0.057 63.142 63.200 -0.001 0.000 0.781 22 S HN 0.350 nan 8.310 nan 0.000 0.519 23 I N 2.382 122.957 120.570 0.008 0.000 2.090 23 I HA -0.058 4.113 4.170 0.001 0.000 0.236 23 I C 2.954 179.077 176.117 0.009 0.000 1.064 23 I CA 1.426 62.731 61.300 0.008 0.000 1.324 23 I CB -1.210 36.796 38.000 0.010 0.000 1.044 23 I HN 0.463 nan 8.210 nan 0.000 0.399 24 G N 1.577 110.385 108.800 0.012 0.000 2.480 24 G HA2 -0.184 3.776 3.960 0.001 0.000 0.216 24 G HA3 -0.184 3.776 3.960 0.001 0.000 0.216 24 G C -0.630 174.277 174.900 0.012 0.000 1.200 24 G CA 0.885 45.994 45.100 0.014 0.000 0.782 24 G HN 0.312 nan 8.290 nan 0.000 0.554 25 P HA 0.009 nan 4.420 nan 0.000 0.218 25 P C 2.047 179.349 177.300 0.003 0.000 1.149 25 P CA 1.568 64.672 63.100 0.007 0.000 0.817 25 P CB -0.356 31.340 31.700 -0.005 0.000 0.785 26 G N -0.178 108.623 108.800 0.002 0.000 2.404 26 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 26 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 26 G C 1.487 176.389 174.900 0.003 0.000 1.174 26 G CA 0.468 45.568 45.100 0.001 0.000 0.780 26 G HN 0.210 nan 8.290 nan 0.000 0.537 27 L N 0.778 122.004 121.223 0.005 0.000 2.017 27 L HA 0.014 4.355 4.340 0.001 0.000 0.208 27 L C 3.198 180.071 176.870 0.005 0.000 1.073 27 L CA 1.238 56.081 54.840 0.005 0.000 0.745 27 L CB -0.664 41.399 42.059 0.006 0.000 0.894 27 L HN 0.322 nan 8.230 nan 0.000 0.432 28 G N -1.221 107.584 108.800 0.007 0.000 2.418 28 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 28 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 28 G C 1.477 176.382 174.900 0.008 0.000 1.158 28 G CA 0.354 45.459 45.100 0.008 0.000 0.771 28 G HN 0.386 nan 8.290 nan 0.000 0.545 29 Q N 0.073 119.878 119.800 0.009 0.000 2.135 29 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 29 Q C 2.831 178.835 176.000 0.006 0.000 0.981 29 Q CA 1.132 56.940 55.803 0.009 0.000 0.856 29 Q CB -0.385 28.357 28.738 0.007 0.000 0.902 29 Q HN 0.474 nan 8.270 nan 0.000 0.425 30 G N 0.727 109.530 108.800 0.004 0.000 2.421 30 G HA2 -0.335 3.626 3.960 0.001 0.000 0.216 30 G HA3 -0.335 3.626 3.960 0.001 0.000 0.216 30 G C 1.356 176.257 174.900 0.002 0.000 1.171 30 G CA 0.976 46.077 45.100 0.003 0.000 0.775 30 G HN 0.225 nan 8.290 nan 0.000 0.543 31 Q N 1.058 120.859 119.800 0.002 0.000 2.045 31 Q HA -0.034 4.307 4.340 0.001 0.000 0.206 31 Q C 2.665 178.665 176.000 -0.000 0.000 0.991 31 Q CA 2.407 58.211 55.803 0.001 0.000 0.851 31 Q CB -0.847 27.891 28.738 0.001 0.000 0.911 31 Q HN 0.375 nan 8.270 nan 0.000 0.418 32 A N 0.314 123.134 122.820 0.001 0.000 1.858 32 A HA -0.031 4.290 4.320 0.001 0.000 0.216 32 A C 2.343 179.928 177.584 0.001 0.000 1.190 32 A CA 2.269 54.306 52.037 -0.000 0.000 0.617 32 A CB -1.408 17.594 19.000 0.003 0.000 0.827 32 A HN 0.565 nan 8.150 nan 0.000 0.443 33 A N -0.449 122.372 122.820 0.003 0.000 1.883 33 A HA 0.046 4.367 4.320 0.001 0.000 0.217 33 A C 2.473 180.058 177.584 0.001 0.000 1.186 33 A CA 2.225 54.263 52.037 0.003 0.000 0.624 33 A CB -1.589 17.413 19.000 0.003 0.000 0.822 33 A HN 0.833 nan 8.150 nan 0.000 0.444 34 G N -0.985 107.816 108.800 0.001 0.000 2.514 34 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 34 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 34 G C 1.532 176.431 174.900 -0.001 0.000 1.198 34 G CA 1.126 46.227 45.100 0.000 0.000 0.780 34 G HN 0.504 nan 8.290 nan 0.000 0.565 35 Q N 0.492 120.291 119.800 -0.001 0.000 2.135 35 Q HA -0.086 4.254 4.340 0.001 0.000 0.204 35 Q C 2.983 178.982 176.000 -0.002 0.000 0.981 35 Q CA 1.492 57.294 55.803 -0.002 0.000 0.856 35 Q CB -0.730 28.006 28.738 -0.004 0.000 0.902 35 Q HN 0.481 nan 8.270 nan 0.000 0.425 36 A N 0.937 123.757 122.820 -0.001 0.000 1.877 36 A HA -0.150 4.171 4.320 0.001 0.000 0.216 36 A C 2.393 179.977 177.584 0.000 0.000 1.186 36 A CA 2.070 54.107 52.037 -0.000 0.000 0.620 36 A CB -0.862 18.139 19.000 0.001 0.000 0.822 36 A HN 0.289 nan 8.150 nan 0.000 0.443 37 V N -1.541 118.373 119.914 0.000 0.000 2.307 37 V HA -0.241 3.879 4.120 0.001 0.000 0.245 37 V C 2.258 178.352 176.094 -0.000 0.000 1.045 37 V CA 2.318 64.618 62.300 0.000 0.000 1.024 37 V CB -1.266 30.558 31.823 0.001 0.000 0.651 37 V HN 0.677 nan 8.190 nan 0.000 0.449 38 E N 1.632 121.831 120.200 -0.001 0.000 2.130 38 E HA -0.168 4.183 4.350 0.001 0.000 0.196 38 E C 2.181 178.781 176.600 -0.001 0.000 0.998 38 E CA 1.795 58.194 56.400 -0.001 0.000 0.806 38 E CB -0.703 28.997 29.700 -0.001 0.000 0.738 38 E HN 0.655 nan 8.360 nan 0.000 0.459 39 G N 1.219 110.018 108.800 -0.001 0.000 2.433 39 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 39 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 39 G C 1.595 176.494 174.900 -0.001 0.000 1.186 39 G CA 0.906 46.005 45.100 -0.001 0.000 0.779 39 G HN 0.288 nan 8.290 nan 0.000 0.543 40 I N 1.496 122.066 120.570 -0.000 0.000 2.423 40 I HA -0.183 3.988 4.170 0.001 0.000 0.254 40 I C 3.101 179.218 176.117 -0.000 0.000 1.151 40 I CA 0.798 62.098 61.300 -0.000 0.000 1.421 40 I CB -0.008 37.992 38.000 0.000 0.000 1.079 40 I HN 0.268 nan 8.210 nan 0.000 0.431 41 A N 0.246 123.066 122.820 -0.000 0.000 1.970 41 A HA -0.140 4.181 4.320 0.001 0.000 0.216 41 A C 2.431 180.015 177.584 -0.000 0.000 1.170 41 A CA 0.904 52.941 52.037 -0.000 0.000 0.645 41 A CB -0.375 18.624 19.000 -0.000 0.000 0.816 41 A HN 0.305 nan 8.150 nan 0.000 0.447 42 R N -1.551 118.948 120.500 -0.001 0.000 2.093 42 R HA 0.022 4.363 4.340 0.001 0.000 0.224 42 R C 0.007 176.307 176.300 -0.001 0.000 1.101 42 R CA 0.979 57.078 56.100 -0.001 0.000 0.979 42 R CB 0.153 30.452 30.300 -0.001 0.000 0.877 42 R HN 0.288 nan 8.270 nan 0.000 0.441 43 Q N -0.599 119.201 119.800 -0.001 0.000 3.484 43 Q HA 0.207 4.548 4.340 0.001 0.000 0.255 43 Q C -2.280 173.720 176.000 -0.000 0.000 0.909 43 Q CA -1.704 54.099 55.803 -0.001 0.000 0.774 43 Q CB 1.997 30.735 28.738 -0.001 0.000 1.431 43 Q HN 0.124 nan 8.270 nan 0.000 0.423 44 P HA -0.172 nan 4.420 nan 0.000 0.220 44 P C 0.921 178.221 177.300 0.000 0.000 1.144 44 P CA 1.197 64.297 63.100 0.000 0.000 0.800 44 P CB 0.509 32.209 31.700 0.000 0.000 0.772 45 E N -0.764 119.436 120.200 0.000 0.000 2.204 45 E HA -0.062 4.288 4.350 0.001 0.000 0.194 45 E C 1.615 178.215 176.600 0.000 0.000 0.989 45 E CA 1.009 57.410 56.400 0.000 0.000 0.824 45 E CB -0.262 29.438 29.700 0.000 0.000 0.756 45 E HN 0.214 nan 8.360 nan 0.000 0.477 46 A N 1.140 123.960 122.820 0.000 0.000 2.307 46 A HA -0.031 4.290 4.320 0.001 0.000 0.218 46 A C 1.797 179.381 177.584 0.001 0.000 1.228 46 A CA -0.031 52.007 52.037 0.000 0.000 0.857 46 A CB -0.023 18.976 19.000 -0.000 0.000 0.897 46 A HN 0.060 nan 8.150 nan 0.000 0.495 47 E N 0.914 121.115 120.200 0.001 0.000 2.065 47 E HA -0.235 4.116 4.350 0.001 0.000 0.201 47 E C 1.993 178.594 176.600 0.002 0.000 1.016 47 E CA 1.928 58.329 56.400 0.001 0.000 0.818 47 E CB -0.465 29.235 29.700 0.001 0.000 0.749 47 E HN 0.489 nan 8.360 nan 0.000 0.453 48 G N 0.555 109.357 108.800 0.002 0.000 2.408 48 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 48 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 48 G C 1.707 176.609 174.900 0.004 0.000 1.150 48 G CA 1.005 46.107 45.100 0.003 0.000 0.776 48 G HN 0.248 nan 8.290 nan 0.000 0.542 49 K N 0.038 120.440 120.400 0.003 0.000 2.025 49 K HA 0.123 4.443 4.320 0.001 0.000 0.207 49 K C 2.375 178.977 176.600 0.003 0.000 1.049 49 K CA 0.767 57.055 56.287 0.003 0.000 0.933 49 K CB -0.246 32.254 32.500 0.001 0.000 0.714 49 K HN 0.302 nan 8.250 nan 0.000 0.438 50 I N 0.699 121.270 120.570 0.002 0.000 2.127 50 I HA -0.326 3.845 4.170 0.001 0.000 0.241 50 I C 2.643 178.762 176.117 0.004 0.000 1.075 50 I CA 1.299 62.600 61.300 0.001 0.000 1.334 50 I CB -0.256 37.744 38.000 0.001 0.000 1.040 50 I HN 0.162 nan 8.210 nan 0.000 0.405 51 R N 0.941 121.444 120.500 0.005 0.000 2.105 51 R HA -0.157 4.183 4.340 0.001 0.000 0.239 51 R C 2.275 178.580 176.300 0.010 0.000 1.135 51 R CA 1.681 57.785 56.100 0.006 0.000 0.967 51 R CB -0.439 29.864 30.300 0.006 0.000 0.861 51 R HN 0.475 nan 8.270 nan 0.000 0.442 52 G N -0.955 107.851 108.800 0.010 0.000 2.394 52 G HA2 -0.181 3.779 3.960 0.001 0.000 0.214 52 G HA3 -0.181 3.779 3.960 0.001 0.000 0.214 52 G C 1.304 176.215 174.900 0.019 0.000 1.176 52 G CA 1.004 46.113 45.100 0.015 0.000 0.786 52 G HN 0.307 nan 8.290 nan 0.000 0.533 53 T N 1.494 116.056 114.554 0.013 0.000 2.720 53 T HA -0.083 4.267 4.350 0.001 0.000 0.268 53 T C 2.204 176.912 174.700 0.014 0.000 1.037 53 T CA 0.882 62.988 62.100 0.010 0.000 1.144 53 T CB -0.235 68.633 68.868 -0.001 0.000 0.864 53 T HN 0.102 nan 8.240 nan 0.000 0.444 54 L N 0.856 122.086 121.223 0.012 0.000 2.012 54 L HA -0.052 4.289 4.340 0.001 0.000 0.210 54 L C 2.350 179.236 176.870 0.027 0.000 1.073 54 L CA 1.633 56.482 54.840 0.015 0.000 0.748 54 L CB -0.657 41.409 42.059 0.010 0.000 0.891 54 L HN 0.310 nan 8.230 nan 0.000 0.431 55 L N -0.150 121.090 121.223 0.028 0.000 2.083 55 L HA -0.245 4.096 4.340 0.001 0.000 0.209 55 L C 2.618 179.522 176.870 0.057 0.000 1.083 55 L CA 1.458 56.318 54.840 0.033 0.000 0.752 55 L CB -0.289 41.785 42.059 0.025 0.000 0.899 55 L HN 0.370 nan 8.230 nan 0.000 0.433 56 L N -0.713 120.553 121.223 0.071 0.000 2.027 56 L HA -0.158 4.183 4.340 0.001 0.000 0.206 56 L C 2.521 179.512 176.870 0.202 0.000 1.074 56 L CA 1.891 56.809 54.840 0.131 0.000 0.745 56 L CB -0.501 41.624 42.059 0.110 0.000 0.898 56 L HN 0.097 nan 8.230 nan 0.000 0.433 57 S N -0.028 115.739 115.700 0.111 0.000 2.353 57 S HA -0.179 4.292 4.470 0.001 0.000 0.222 57 S C 1.955 176.635 174.600 0.133 0.000 1.035 57 S CA 1.787 60.043 58.200 0.093 0.000 1.025 57 S CB -0.666 62.546 63.200 0.021 0.000 0.902 57 S HN 0.470 nan 8.310 nan 0.000 0.440 58 L N 1.210 122.481 121.223 0.082 0.000 2.051 58 L HA -0.260 4.081 4.340 0.001 0.000 0.214 58 L C 2.799 179.707 176.870 0.062 0.000 1.076 58 L CA 1.409 56.284 54.840 0.058 0.000 0.758 58 L CB -0.821 41.258 42.059 0.032 0.000 0.890 58 L HN 0.362 nan 8.230 nan 0.000 0.433 59 A N -0.387 122.480 122.820 0.078 0.000 1.902 59 A HA -0.209 4.112 4.320 0.001 0.000 0.217 59 A C 2.061 179.640 177.584 -0.008 0.000 1.181 59 A CA 1.365 53.412 52.037 0.016 0.000 0.623 59 A CB -0.817 18.181 19.000 -0.004 0.000 0.818 59 A HN 0.290 nan 8.150 nan 0.000 0.443 60 F N -0.625 119.312 119.950 -0.021 0.000 2.126 60 F HA -0.213 4.315 4.527 0.001 0.000 0.299 60 F C 2.558 178.335 175.800 -0.038 0.000 1.096 60 F CA 2.069 60.059 58.000 -0.016 0.000 1.255 60 F CB -0.256 38.745 39.000 0.001 0.000 0.997 60 F HN 0.136 nan 8.300 nan 0.000 0.479 61 M N -0.864 118.823 119.600 0.145 0.000 2.200 61 M HA -0.163 4.317 4.480 0.001 0.000 0.265 61 M C 2.110 178.392 176.300 -0.029 0.000 1.066 61 M CA 1.383 56.716 55.300 0.055 0.000 1.127 61 M CB -0.222 32.406 32.600 0.047 0.000 1.379 61 M HN -0.041 nan 8.290 nan 0.000 0.420 62 E N 0.632 120.805 120.200 -0.046 0.000 2.110 62 E HA -0.153 4.197 4.350 0.001 0.000 0.193 62 E C 1.783 178.267 176.600 -0.194 0.000 0.988 62 E CA 1.685 58.030 56.400 -0.091 0.000 0.804 62 E CB -0.086 29.573 29.700 -0.068 0.000 0.745 62 E HN 0.422 nan 8.360 nan 0.000 0.458 63 A N 0.739 123.402 122.820 -0.262 0.000 1.873 63 A HA -0.221 4.100 4.320 0.001 0.000 0.218 63 A C 2.255 179.294 177.584 -0.907 0.000 1.193 63 A CA 1.788 53.501 52.037 -0.540 0.000 0.629 63 A CB -1.021 17.707 19.000 -0.453 0.000 0.826 63 A HN 0.357 nan 8.150 nan 0.000 0.447 64 L N -0.695 120.215 121.223 -0.522 0.000 2.034 64 L HA -0.276 4.065 4.340 0.001 0.000 0.217 64 L C 2.710 179.439 176.870 -0.235 0.000 1.077 64 L CA 2.110 56.770 54.840 -0.299 0.000 0.769 64 L CB -1.181 40.853 42.059 -0.042 0.000 0.890 64 L HN 0.415 nan 8.230 nan 0.000 0.435 65 T N -0.548 113.892 114.554 -0.190 0.000 2.985 65 T HA 0.016 4.367 4.350 0.001 0.000 0.266 65 T C 1.895 176.526 174.700 -0.115 0.000 1.076 65 T CA 0.771 62.811 62.100 -0.101 0.000 1.135 65 T CB -0.072 68.757 68.868 -0.064 0.000 0.890 65 T HN 0.211 nan 8.240 nan 0.000 0.480 66 I N 0.443 120.876 120.570 -0.228 0.000 2.493 66 I HA -0.147 4.024 4.170 0.001 0.000 0.254 66 I C 1.915 178.003 176.117 -0.049 0.000 1.160 66 I CA 1.127 62.329 61.300 -0.163 0.000 1.445 66 I CB -0.281 37.596 38.000 -0.205 0.000 1.086 66 I HN 0.229 nan 8.210 nan 0.000 0.433 67 Y N 0.632 120.932 120.300 -0.000 0.000 2.224 67 Y HA -0.097 4.454 4.550 0.001 0.000 0.289 67 Y C 2.628 178.533 175.900 0.008 0.000 1.146 67 Y CA 0.837 58.938 58.100 0.002 0.000 1.182 67 Y CB -1.609 36.852 38.460 0.003 0.000 0.983 67 Y HN 0.102 nan 8.280 nan 0.000 0.524 68 G N -0.411 108.473 108.800 0.139 0.000 2.471 68 G HA2 -0.171 3.790 3.960 0.001 0.000 0.219 68 G HA3 -0.171 3.790 3.960 0.001 0.000 0.219 68 G C 1.633 176.570 174.900 0.061 0.000 1.125 68 G CA 0.720 45.870 45.100 0.084 0.000 0.775 68 G HN 0.370 nan 8.290 nan 0.000 0.548 69 L N 0.599 121.852 121.223 0.050 0.000 2.240 69 L HA 0.183 4.523 4.340 0.001 0.000 0.211 69 L C 2.599 179.509 176.870 0.066 0.000 1.106 69 L CA 1.163 56.031 54.840 0.046 0.000 0.793 69 L CB -0.180 41.893 42.059 0.023 0.000 0.927 69 L HN 0.039 nan 8.230 nan 0.000 0.446 70 V N -1.540 118.423 119.914 0.082 0.000 2.488 70 V HA -0.142 3.979 4.120 0.001 0.000 0.246 70 V C 2.407 178.544 176.094 0.071 0.000 1.046 70 V CA 1.280 63.630 62.300 0.084 0.000 1.053 70 V CB 0.160 32.047 31.823 0.106 0.000 0.679 70 V HN 0.280 nan 8.190 nan 0.000 0.458 71 V N 0.369 120.324 119.914 0.068 0.000 2.358 71 V HA -0.205 3.916 4.120 0.001 0.000 0.246 71 V C 2.701 178.817 176.094 0.036 0.000 1.047 71 V CA 1.881 64.208 62.300 0.046 0.000 1.035 71 V CB -0.926 30.925 31.823 0.047 0.000 0.658 71 V HN 0.545 nan 8.190 nan 0.000 0.452 72 A N -0.210 122.635 122.820 0.042 0.000 1.908 72 A HA -0.173 4.147 4.320 0.001 0.000 0.218 72 A C 2.200 179.805 177.584 0.036 0.000 1.181 72 A CA 1.839 53.893 52.037 0.029 0.000 0.627 72 A CB -0.522 18.499 19.000 0.035 0.000 0.818 72 A HN 0.502 nan 8.150 nan 0.000 0.445 73 L N -0.739 120.543 121.223 0.098 0.000 2.156 73 L HA -0.118 4.222 4.340 0.001 0.000 0.208 73 L C 2.516 179.503 176.870 0.196 0.000 1.095 73 L CA 0.684 55.656 54.840 0.220 0.000 0.770 73 L CB -0.539 41.661 42.059 0.235 0.000 0.914 73 L HN 0.244 nan 8.230 nan 0.000 0.439 74 V N 0.444 120.414 119.914 0.092 0.000 2.233 74 V HA -0.321 3.800 4.120 0.001 0.000 0.247 74 V C 2.417 178.502 176.094 -0.015 0.000 1.050 74 V CA 1.812 64.137 62.300 0.041 0.000 1.010 74 V CB -0.424 31.400 31.823 0.002 0.000 0.637 74 V HN 0.353 nan 8.190 nan 0.000 0.444 75 L N -0.941 120.260 121.223 -0.037 0.000 2.263 75 L HA -0.220 4.120 4.340 0.001 0.000 0.216 75 L C 2.161 178.949 176.870 -0.136 0.000 1.111 75 L CA 1.020 55.818 54.840 -0.070 0.000 0.773 75 L CB -0.377 41.657 42.059 -0.042 0.000 0.906 75 L HN 0.341 nan 8.230 nan 0.000 0.439 76 L N -2.632 118.454 121.223 -0.229 0.000 2.425 76 L HA 0.089 4.430 4.340 0.001 0.000 0.215 76 L C 1.383 177.866 176.870 -0.646 0.000 1.065 76 L CA 1.404 55.923 54.840 -0.536 0.000 0.842 76 L CB -0.075 41.455 42.059 -0.882 0.000 1.033 76 L HN 0.048 nan 8.230 nan 0.000 0.474 77 F N -1.893 118.044 119.950 -0.020 0.000 2.831 77 F HA 0.451 4.978 4.527 0.000 0.000 0.334 77 F C 1.257 177.039 175.800 -0.031 0.000 1.071 77 F CA 0.193 58.181 58.000 -0.021 0.000 1.172 77 F CB 0.027 39.018 39.000 -0.016 0.000 1.054 77 F HN -0.092 nan 8.300 nan 0.000 0.572 78 A N -0.015 122.861 122.820 0.094 0.000 2.585 78 A HA 0.242 4.563 4.320 0.001 0.000 0.281 78 A C -0.119 177.431 177.584 -0.058 0.000 0.945 78 A CA -0.424 51.628 52.037 0.024 0.000 1.031 78 A CB -0.826 18.190 19.000 0.027 0.000 1.221 78 A HN 0.156 nan 8.150 nan 0.000 0.496 79 N N 1.930 120.584 118.700 -0.076 0.000 2.411 79 N HA 0.116 4.857 4.740 0.001 0.000 0.265 79 N C -0.710 174.667 175.510 -0.220 0.000 1.266 79 N CA -0.614 52.349 53.050 -0.146 0.000 0.889 79 N CB 1.100 39.527 38.487 -0.101 0.000 1.069 79 N HN 0.185 nan 8.380 nan 0.000 0.476 80 P HA -0.116 nan 4.420 nan 0.000 0.217 80 P C 0.268 177.297 177.300 -0.453 0.000 1.151 80 P CA 1.477 64.232 63.100 -0.575 0.000 0.828 80 P CB 0.077 31.150 31.700 -1.046 0.000 0.788 81 F N -0.229 119.720 119.950 -0.003 0.000 2.419 81 F HA 0.096 4.624 4.527 0.001 0.000 0.283 81 F C 1.657 177.454 175.800 -0.005 0.000 1.044 81 F CA -0.209 57.789 58.000 -0.004 0.000 1.376 81 F CB -0.529 38.468 39.000 -0.005 0.000 1.131 81 F HN -0.268 nan 8.300 nan 0.000 0.585 82 V N 0.000 120.002 119.914 0.147 0.000 0.000 82 V HA 0.000 4.121 4.120 0.001 0.000 0.000 82 V CA 0.000 62.348 62.300 0.080 0.000 0.000 82 V CB 0.000 31.870 31.823 0.079 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000