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 3jqj_1_G DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.011 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 10 R N 1.620 122.114 120.500 -0.010 0.000 2.347 10 R HA 0.447 4.787 4.340 0.000 0.000 0.304 10 R C -2.098 174.193 176.300 -0.014 0.000 1.072 10 R CA -0.928 55.165 56.100 -0.012 0.000 0.980 10 R CB 0.355 30.649 30.300 -0.010 0.000 0.986 10 R HN 0.002 nan 8.270 nan 0.000 0.448 11 P HA 0.102 nan 4.420 nan 0.000 0.271 11 P C -1.302 175.983 177.300 -0.026 0.000 1.218 11 P CA -0.076 63.010 63.100 -0.023 0.000 0.780 11 P CB 0.614 32.299 31.700 -0.026 0.000 0.901 12 R N 1.024 121.505 120.500 -0.032 0.000 2.604 12 R HA 0.469 4.809 4.340 0.000 0.000 0.261 12 R C -1.134 175.133 176.300 -0.055 0.000 1.080 12 R CA -0.882 55.197 56.100 -0.035 0.000 0.917 12 R CB 0.864 31.152 30.300 -0.019 0.000 1.252 12 R HN 0.343 nan 8.270 nan 0.000 0.456 13 M N 4.225 123.778 119.600 -0.080 0.000 2.319 13 M HA 0.167 4.647 4.480 0.000 0.000 0.343 13 M C -0.632 175.644 176.300 -0.040 0.000 1.364 13 M CA -0.637 54.565 55.300 -0.163 0.000 1.292 13 M CB 0.787 33.236 32.600 -0.251 0.000 1.432 13 M HN 0.563 nan 8.290 nan 0.000 0.448 14 V N 4.452 124.384 119.914 0.030 0.000 2.814 14 V HA -0.176 3.944 4.120 0.000 0.000 0.298 14 V C 0.552 176.769 176.094 0.205 0.000 1.195 14 V CA 0.724 63.092 62.300 0.114 0.000 1.323 14 V CB -0.436 31.464 31.823 0.128 0.000 0.842 14 V HN 0.735 nan 8.190 nan 0.000 0.494 15 D N 4.776 125.239 120.400 0.105 0.000 2.346 15 D HA 0.195 4.835 4.640 0.000 0.000 0.260 15 D C 0.519 176.842 176.300 0.037 0.000 1.252 15 D CA -0.039 54.011 54.000 0.083 0.000 0.895 15 D CB 1.254 42.078 40.800 0.040 0.000 1.097 15 D HN 0.459 nan 8.370 nan 0.000 0.489 16 V N 1.253 121.168 119.914 0.001 0.000 3.070 16 V HA 0.161 4.281 4.120 0.000 0.000 0.345 16 V C 1.483 177.540 176.094 -0.062 0.000 1.403 16 V CA -0.201 62.054 62.300 -0.075 0.000 1.155 16 V CB -0.077 31.621 31.823 -0.208 0.000 1.140 16 V HN 0.388 nan 8.190 nan 0.000 0.505 17 T N 1.295 115.834 114.554 -0.025 0.000 2.699 17 T HA -0.190 4.160 4.350 0.000 0.000 0.268 17 T C 1.500 176.184 174.700 -0.027 0.000 1.036 17 T CA 2.521 64.609 62.100 -0.020 0.000 1.147 17 T CB -0.187 68.679 68.868 -0.004 0.000 0.862 17 T HN 0.734 nan 8.240 nan 0.000 0.446 18 E N 0.545 120.729 120.200 -0.025 0.000 2.489 18 E HA 0.087 4.437 4.350 0.000 0.000 0.193 18 E C 0.339 176.918 176.600 -0.034 0.000 1.057 18 E CA 0.082 56.467 56.400 -0.026 0.000 0.866 18 E CB 0.219 29.907 29.700 -0.019 0.000 0.916 18 E HN 0.490 nan 8.360 nan 0.000 0.500 19 K N 2.861 123.235 120.400 -0.044 0.000 2.382 19 K HA 0.112 4.432 4.320 0.000 0.000 0.275 19 K C -2.155 174.413 176.600 -0.055 0.000 1.009 19 K CA -1.321 54.935 56.287 -0.050 0.000 0.970 19 K CB 0.219 32.681 32.500 -0.063 0.000 0.934 19 K HN -0.036 nan 8.250 nan 0.000 0.479 20 P HA 0.045 nan 4.420 nan 0.000 0.274 20 P C -0.980 176.273 177.300 -0.077 0.000 1.231 20 P CA -0.140 62.922 63.100 -0.063 0.000 0.790 20 P CB 0.686 32.349 31.700 -0.061 0.000 0.951 21 E N 0.662 120.809 120.200 -0.089 0.000 2.259 21 E HA 0.344 4.694 4.350 0.000 0.000 0.281 21 E C 0.123 176.629 176.600 -0.157 0.000 1.037 21 E CA -0.090 56.247 56.400 -0.104 0.000 0.854 21 E CB 0.687 30.329 29.700 -0.097 0.000 1.051 21 E HN 0.512 nan 8.360 nan 0.000 0.409 22 T N -0.724 113.740 114.554 -0.150 0.000 2.883 22 T HA 0.439 4.789 4.350 0.000 0.000 0.301 22 T C -0.506 174.123 174.700 -0.119 0.000 1.158 22 T CA -0.931 61.043 62.100 -0.210 0.000 1.007 22 T CB 0.433 69.235 68.868 -0.110 0.000 1.186 22 T HN 0.091 nan 8.240 nan 0.000 0.499 23 F N 1.499 121.449 119.950 0.000 0.000 2.538 23 F HA 0.531 5.058 4.527 0.000 0.000 0.371 23 F C 1.343 177.146 175.800 0.006 0.000 1.087 23 F CA -0.371 57.632 58.000 0.005 0.000 1.250 23 F CB 0.139 39.147 39.000 0.012 0.000 1.110 23 F HN 0.414 nan 8.300 nan 0.000 0.570 24 R N 0.674 121.296 120.500 0.204 0.000 2.795 24 R HA 0.722 5.062 4.340 0.000 0.000 0.275 24 R C -0.703 175.651 176.300 0.089 0.000 0.981 24 R CA -0.952 55.213 56.100 0.107 0.000 0.917 24 R CB 2.502 32.836 30.300 0.056 0.000 1.202 24 R HN 0.661 nan 8.270 nan 0.000 0.469 25 T N -0.006 114.587 114.554 0.065 0.000 2.889 25 T HA 0.794 5.144 4.350 0.000 0.000 0.315 25 T C -1.955 172.774 174.700 0.049 0.000 1.291 25 T CA -0.462 61.681 62.100 0.070 0.000 1.028 25 T CB 1.711 70.645 68.868 0.110 0.000 1.235 25 T HN 0.692 nan 8.240 nan 0.000 0.491 26 A N 2.170 125.032 122.820 0.070 0.000 2.547 26 A HA 0.751 5.071 4.320 0.000 0.000 0.297 26 A C -0.718 176.928 177.584 0.104 0.000 1.056 26 A CA -0.644 51.433 52.037 0.068 0.000 0.688 26 A CB 1.912 20.929 19.000 0.028 0.000 1.282 26 A HN 0.769 nan 8.150 nan 0.000 0.400 27 T N 1.000 115.642 114.554 0.147 0.000 2.886 27 T HA 0.792 5.142 4.350 0.000 0.000 0.292 27 T C -0.170 174.602 174.700 0.120 0.000 1.012 27 T CA 0.257 62.433 62.100 0.128 0.000 0.982 27 T CB 1.645 70.605 68.868 0.153 0.000 1.018 27 T HN 1.679 nan 8.240 nan 0.000 0.451 28 A N 2.623 125.484 122.820 0.069 0.000 2.532 28 A HA 0.968 5.288 4.320 0.000 0.000 0.290 28 A C -0.971 176.619 177.584 0.009 0.000 1.143 28 A CA -0.908 51.164 52.037 0.057 0.000 0.728 28 A CB 1.645 20.667 19.000 0.037 0.000 1.317 28 A HN 0.894 nan 8.150 nan 0.000 0.414 29 E N -0.656 119.537 120.200 -0.012 0.000 2.429 29 E HA 0.795 5.145 4.350 0.000 0.000 0.276 29 E C -0.894 175.614 176.600 -0.154 0.000 0.953 29 E CA -0.798 55.527 56.400 -0.125 0.000 0.787 29 E CB 2.070 31.675 29.700 -0.158 0.000 1.307 29 E HN 1.568 nan 8.360 nan 0.000 0.458 30 A N 1.004 123.620 122.820 -0.341 0.000 2.606 30 A HA 0.731 5.051 4.320 0.000 0.000 0.293 30 A C -1.921 175.369 177.584 -0.490 0.000 1.082 30 A CA -0.803 51.099 52.037 -0.225 0.000 0.685 30 A CB 1.052 20.003 19.000 -0.081 0.000 1.284 30 A HN 0.455 nan 8.150 nan 0.000 0.408 31 F N -0.166 119.799 119.950 0.026 0.000 2.576 31 F HA 0.643 5.170 4.527 0.000 0.000 0.313 31 F C -0.173 175.646 175.800 0.031 0.000 1.078 31 F CA -0.803 57.214 58.000 0.027 0.000 0.921 31 F CB 2.618 41.633 39.000 0.025 0.000 1.232 31 F HN 0.295 nan 8.300 nan 0.000 0.459 32 V N 2.286 122.332 119.914 0.221 0.000 2.376 32 V HA 0.318 4.438 4.120 0.000 0.000 0.287 32 V C -0.521 175.662 176.094 0.148 0.000 1.015 32 V CA -0.902 61.492 62.300 0.157 0.000 0.834 32 V CB 1.252 33.149 31.823 0.124 0.000 1.001 32 V HN 0.566 nan 8.190 nan 0.000 0.428 33 E N 5.089 125.363 120.200 0.123 0.000 2.316 33 E HA 0.405 4.755 4.350 0.000 0.000 0.275 33 E C -0.614 176.033 176.600 0.078 0.000 1.029 33 E CA -0.087 56.365 56.400 0.087 0.000 0.871 33 E CB 1.684 31.419 29.700 0.059 0.000 1.022 33 E HN 0.497 nan 8.360 nan 0.000 0.418 34 L N 1.903 123.162 121.223 0.061 0.000 2.334 34 L HA 0.364 4.704 4.340 0.000 0.000 0.275 34 L C 0.966 177.857 176.870 0.034 0.000 1.036 34 L CA -0.861 54.008 54.840 0.048 0.000 0.807 34 L CB 1.441 43.525 42.059 0.042 0.000 1.231 34 L HN 0.498 nan 8.230 nan 0.000 0.438 35 T N -3.004 111.568 114.554 0.029 0.000 2.881 35 T HA 0.154 4.504 4.350 0.000 0.000 0.278 35 T C 0.765 175.473 174.700 0.014 0.000 0.982 35 T CA -0.588 61.524 62.100 0.021 0.000 0.989 35 T CB 1.758 70.637 68.868 0.018 0.000 1.058 35 T HN 0.615 nan 8.240 nan 0.000 0.529 36 E N 0.443 120.649 120.200 0.011 0.000 2.153 36 E HA -0.138 4.212 4.350 0.000 0.000 0.194 36 E C 1.796 178.399 176.600 0.005 0.000 0.988 36 E CA 1.514 57.918 56.400 0.008 0.000 0.811 36 E CB -0.370 29.334 29.700 0.006 0.000 0.746 36 E HN 0.794 nan 8.360 nan 0.000 0.466 37 E N -0.168 120.034 120.200 0.003 0.000 2.072 37 E HA -0.039 4.311 4.350 0.000 0.000 0.191 37 E C 1.940 178.537 176.600 -0.005 0.000 0.985 37 E CA 1.309 57.708 56.400 -0.002 0.000 0.801 37 E CB -0.367 29.330 29.700 -0.004 0.000 0.750 37 E HN 0.368 nan 8.360 nan 0.000 0.452 38 A N 0.673 123.491 122.820 -0.004 0.000 1.930 38 A HA -0.119 4.201 4.320 0.000 0.000 0.217 38 A C 2.131 179.715 177.584 -0.001 0.000 1.175 38 A CA 1.065 53.097 52.037 -0.008 0.000 0.627 38 A CB -0.552 18.445 19.000 -0.004 0.000 0.815 38 A HN 0.263 nan 8.150 nan 0.000 0.443 39 L N -0.061 121.166 121.223 0.006 0.000 2.046 39 L HA -0.092 4.248 4.340 0.000 0.000 0.208 39 L C 2.467 179.340 176.870 0.005 0.000 1.077 39 L CA 2.589 57.435 54.840 0.010 0.000 0.747 39 L CB -0.705 41.362 42.059 0.013 0.000 0.896 39 L HN 0.274 nan 8.230 nan 0.000 0.432 40 S N -0.083 115.619 115.700 0.002 0.000 2.356 40 S HA -0.144 4.326 4.470 0.000 0.000 0.223 40 S C 2.107 176.706 174.600 -0.002 0.000 1.032 40 S CA 1.135 59.335 58.200 0.000 0.000 1.005 40 S CB -0.684 62.516 63.200 -0.001 0.000 0.867 40 S HN 0.683 nan 8.310 nan 0.000 0.449 41 A N 1.527 124.344 122.820 -0.006 0.000 1.883 41 A HA -0.099 4.221 4.320 0.000 0.000 0.217 41 A C 2.135 179.715 177.584 -0.007 0.000 1.186 41 A CA 1.589 53.620 52.037 -0.009 0.000 0.624 41 A CB -0.850 18.140 19.000 -0.016 0.000 0.822 41 A HN 0.416 nan 8.150 nan 0.000 0.444 42 L N 0.243 121.463 121.223 -0.005 0.000 2.042 42 L HA -0.171 4.169 4.340 0.000 0.000 0.210 42 L C 2.090 178.960 176.870 0.001 0.000 1.076 42 L CA 2.454 57.293 54.840 -0.001 0.000 0.749 42 L CB -0.712 41.349 42.059 0.004 0.000 0.893 42 L HN 0.535 nan 8.230 nan 0.000 0.432 43 E N -0.720 119.481 120.200 0.002 0.000 2.338 43 E HA -0.170 4.180 4.350 0.000 0.000 0.197 43 E C 1.316 177.916 176.600 0.001 0.000 1.007 43 E CA 0.700 57.102 56.400 0.003 0.000 0.849 43 E CB 0.011 29.714 29.700 0.004 0.000 0.774 43 E HN 0.506 nan 8.360 nan 0.000 0.506 44 K N -0.660 119.739 120.400 -0.001 0.000 2.397 44 K HA 0.131 4.451 4.320 0.000 0.000 0.202 44 K C 0.682 177.280 176.600 -0.003 0.000 1.022 44 K CA 0.395 56.681 56.287 -0.002 0.000 1.141 44 K CB 1.215 33.713 32.500 -0.003 0.000 0.857 44 K HN 0.190 nan 8.250 nan 0.000 0.514 45 G N 0.472 109.270 108.800 -0.003 0.000 2.195 45 G HA2 -0.178 3.782 3.960 0.000 0.000 0.224 45 G HA3 -0.178 3.782 3.960 0.000 0.000 0.224 45 G C 0.419 175.315 174.900 -0.007 0.000 0.990 45 G CA -0.225 44.872 45.100 -0.004 0.000 0.639 45 G HN 0.695 nan 8.290 nan 0.000 0.514 46 G N -2.074 106.720 108.800 -0.009 0.000 2.352 46 G HA2 0.279 4.239 3.960 0.000 0.000 0.324 46 G HA3 0.279 4.239 3.960 0.000 0.000 0.324 46 G C 0.779 175.668 174.900 -0.017 0.000 1.249 46 G CA 1.272 46.364 45.100 -0.014 0.000 1.053 46 G HN 1.762 nan 8.290 nan 0.000 0.492 47 V N -2.225 117.675 119.914 -0.023 0.000 3.647 47 V HA 0.616 4.736 4.120 0.000 0.000 0.279 47 V C 1.698 177.780 176.094 -0.020 0.000 1.314 47 V CA 1.633 63.918 62.300 -0.025 0.000 1.125 47 V CB -0.120 31.681 31.823 -0.036 0.000 0.907 47 V HN 2.988 nan 8.190 nan 0.000 0.434 48 G N 0.816 109.606 108.800 -0.016 0.000 2.205 48 G HA2 -0.203 3.757 3.960 0.000 0.000 0.180 48 G HA3 -0.203 3.757 3.960 0.000 0.000 0.180 48 G C 0.609 175.502 174.900 -0.012 0.000 1.004 48 G CA 0.186 45.278 45.100 -0.013 0.000 0.670 48 G HN 0.489 nan 8.290 nan 0.000 0.496 49 K N 0.561 120.952 120.400 -0.014 0.000 2.404 49 K HA 0.489 4.809 4.320 0.000 0.000 0.194 49 K C 1.180 177.774 176.600 -0.009 0.000 1.023 49 K CA 0.648 56.928 56.287 -0.012 0.000 1.094 49 K CB 0.664 33.154 32.500 -0.016 0.000 0.841 49 K HN 1.325 nan 8.250 nan 0.000 0.523 50 G N 1.408 110.203 108.800 -0.009 0.000 2.423 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.684 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.684 50 G C -1.693 173.204 174.900 -0.006 0.000 1.309 50 G CA -0.975 44.121 45.100 -0.006 0.000 0.950 50 G HN 0.137 nan 8.290 nan 0.000 0.587 51 D N 0.911 121.308 120.400 -0.004 0.000 2.389 51 D HA 0.259 4.899 4.640 0.000 0.000 0.263 51 D C -0.656 175.642 176.300 -0.002 0.000 1.255 51 D CA -1.072 52.927 54.000 -0.003 0.000 0.914 51 D CB 1.263 42.062 40.800 -0.001 0.000 1.116 51 D HN 0.007 nan 8.370 nan 0.000 0.502 52 P HA -0.140 nan 4.420 nan 0.000 0.215 52 P C 1.661 178.963 177.300 0.004 0.000 1.157 52 P CA 0.991 64.090 63.100 -0.001 0.000 0.874 52 P CB 0.210 31.908 31.700 -0.003 0.000 0.790 53 L N -1.595 119.631 121.223 0.004 0.000 2.093 53 L HA -0.114 4.226 4.340 0.000 0.000 0.208 53 L C 2.361 179.232 176.870 0.001 0.000 1.085 53 L CA 1.178 56.020 54.840 0.003 0.000 0.755 53 L CB -1.239 40.822 42.059 0.003 0.000 0.904 53 L HN -0.122 nan 8.230 nan 0.000 0.435 54 V N -0.299 119.616 119.914 0.001 0.000 2.307 54 V HA -0.221 3.899 4.120 0.000 0.000 0.245 54 V C 2.495 178.590 176.094 0.001 0.000 1.045 54 V CA 1.511 63.811 62.300 0.000 0.000 1.024 54 V CB -0.201 31.622 31.823 -0.000 0.000 0.651 54 V HN 0.187 nan 8.190 nan 0.000 0.449 55 V N 0.351 120.266 119.914 0.002 0.000 2.343 55 V HA -0.233 3.887 4.120 0.000 0.000 0.247 55 V C 2.700 178.798 176.094 0.006 0.000 1.051 55 V CA 1.943 64.246 62.300 0.004 0.000 1.036 55 V CB -1.190 30.635 31.823 0.004 0.000 0.654 55 V HN 0.550 nan 8.190 nan 0.000 0.451 56 A N -0.711 122.113 122.820 0.007 0.000 1.902 56 A HA -0.275 4.045 4.320 0.000 0.000 0.217 56 A C 2.272 179.858 177.584 0.003 0.000 1.181 56 A CA 1.922 53.964 52.037 0.009 0.000 0.623 56 A CB -0.556 18.451 19.000 0.012 0.000 0.818 56 A HN 0.507 nan 8.150 nan 0.000 0.443 57 Q N -0.625 119.175 119.800 -0.000 0.000 2.084 57 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 57 Q C 2.016 178.015 176.000 -0.002 0.000 0.978 57 Q CA 1.808 57.609 55.803 -0.004 0.000 0.844 57 Q CB -0.306 28.429 28.738 -0.005 0.000 0.898 57 Q HN 0.539 nan 8.270 nan 0.000 0.426 58 L N 0.668 121.891 121.223 0.000 0.000 2.109 58 L HA -0.010 4.330 4.340 0.000 0.000 0.207 58 L C 2.266 179.138 176.870 0.003 0.000 1.086 58 L CA 1.847 56.688 54.840 0.001 0.000 0.760 58 L CB -0.696 41.365 42.059 0.002 0.000 0.910 58 L HN 0.190 nan 8.230 nan 0.000 0.437 59 A N -0.719 122.103 122.820 0.004 0.000 1.972 59 A HA -0.061 4.259 4.320 0.000 0.000 0.219 59 A C 2.302 179.889 177.584 0.005 0.000 1.169 59 A CA 1.415 53.456 52.037 0.006 0.000 0.635 59 A CB -1.386 17.620 19.000 0.011 0.000 0.810 59 A HN 0.503 nan 8.150 nan 0.000 0.446 60 G N 0.051 108.852 108.800 0.002 0.000 2.402 60 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 60 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 60 G C 1.515 176.415 174.900 0.000 0.000 1.162 60 G CA 1.049 46.148 45.100 -0.001 0.000 0.777 60 G HN 0.471 nan 8.290 nan 0.000 0.539 61 I N 0.389 120.960 120.570 0.001 0.000 2.226 61 I HA -0.134 4.036 4.170 0.000 0.000 0.245 61 I C 2.697 178.816 176.117 0.004 0.000 1.100 61 I CA 0.708 62.009 61.300 0.002 0.000 1.374 61 I CB -0.190 37.811 38.000 0.002 0.000 1.057 61 I HN 0.128 nan 8.210 nan 0.000 0.413 62 L N 0.434 121.659 121.223 0.004 0.000 2.083 62 L HA -0.190 4.150 4.340 0.000 0.000 0.209 62 L C 2.836 179.708 176.870 0.005 0.000 1.083 62 L CA 1.277 56.120 54.840 0.005 0.000 0.752 62 L CB -0.718 41.343 42.059 0.005 0.000 0.899 62 L HN 0.236 nan 8.230 nan 0.000 0.433 63 A N 0.056 122.878 122.820 0.004 0.000 1.933 63 A HA -0.157 4.163 4.320 0.000 0.000 0.218 63 A C 2.559 180.145 177.584 0.004 0.000 1.175 63 A CA 1.604 53.643 52.037 0.004 0.000 0.628 63 A CB -0.649 18.352 19.000 0.003 0.000 0.814 63 A HN 0.396 nan 8.150 nan 0.000 0.444 64 A N 0.012 122.834 122.820 0.005 0.000 1.908 64 A HA -0.209 4.111 4.320 0.000 0.000 0.218 64 A C 2.105 179.694 177.584 0.008 0.000 1.181 64 A CA 1.896 53.937 52.037 0.007 0.000 0.627 64 A CB -0.451 18.553 19.000 0.008 0.000 0.818 64 A HN 0.542 nan 8.150 nan 0.000 0.445 65 K N -0.481 119.924 120.400 0.008 0.000 2.211 65 K HA -0.062 4.258 4.320 0.000 0.000 0.203 65 K C 1.436 178.040 176.600 0.008 0.000 1.050 65 K CA 1.286 57.578 56.287 0.009 0.000 0.945 65 K CB -0.081 32.424 32.500 0.008 0.000 0.732 65 K HN 0.412 nan 8.250 nan 0.000 0.451 66 K N 0.143 120.547 120.400 0.006 0.000 2.404 66 K HA 0.058 4.378 4.320 0.000 0.000 0.194 66 K C 1.478 178.079 176.600 0.002 0.000 1.023 66 K CA 0.258 56.547 56.287 0.004 0.000 1.094 66 K CB 0.393 32.895 32.500 0.003 0.000 0.841 66 K HN 0.029 nan 8.250 nan 0.000 0.523 67 T N 1.529 116.085 114.554 0.004 0.000 2.624 67 T HA -0.252 4.098 4.350 0.000 0.000 0.268 67 T C 2.027 176.727 174.700 -0.001 0.000 1.041 67 T CA 1.816 63.917 62.100 0.002 0.000 1.159 67 T CB -0.232 68.639 68.868 0.006 0.000 0.863 67 T HN 0.369 nan 8.240 nan 0.000 0.434 68 A N 1.228 124.050 122.820 0.002 0.000 2.070 68 A HA -0.153 4.167 4.320 0.000 0.000 0.220 68 A C 2.147 179.724 177.584 -0.012 0.000 1.159 68 A CA 1.539 53.574 52.037 -0.004 0.000 0.656 68 A CB -0.492 18.512 19.000 0.005 0.000 0.800 68 A HN 0.418 nan 8.150 nan 0.000 0.453 69 D N -0.664 119.732 120.400 -0.008 0.000 2.289 69 D HA 0.037 4.677 4.640 0.000 0.000 0.207 69 D C 1.734 178.027 176.300 -0.012 0.000 0.966 69 D CA 0.740 54.735 54.000 -0.009 0.000 0.868 69 D CB 0.173 40.971 40.800 -0.005 0.000 0.943 69 D HN 0.492 nan 8.370 nan 0.000 0.514 70 L N 0.106 121.322 121.223 -0.011 0.000 2.316 70 L HA 0.108 4.448 4.340 0.000 0.000 0.207 70 L C 0.586 177.446 176.870 -0.016 0.000 1.070 70 L CA 0.252 55.085 54.840 -0.012 0.000 0.820 70 L CB 0.529 42.583 42.059 -0.009 0.000 0.992 70 L HN -0.123 nan 8.230 nan 0.000 0.466 71 I N 0.918 121.476 120.570 -0.019 0.000 2.306 71 I HA 0.201 4.371 4.170 0.000 0.000 0.288 71 I C -1.460 174.636 176.117 -0.036 0.000 1.036 71 I CA -2.368 58.917 61.300 -0.025 0.000 1.221 71 I CB 0.487 38.474 38.000 -0.022 0.000 1.385 71 I HN -0.202 nan 8.210 nan 0.000 0.472 72 P HA -0.181 nan 4.420 nan 0.000 0.217 72 P C 1.414 178.672 177.300 -0.071 0.000 1.162 72 P CA 1.645 64.717 63.100 -0.046 0.000 0.901 72 P CB 0.265 31.942 31.700 -0.039 0.000 0.793 73 L N -2.435 118.740 121.223 -0.079 0.000 2.629 73 L HA 0.098 4.438 4.340 0.000 0.000 0.230 73 L C 0.549 177.308 176.870 -0.185 0.000 1.151 73 L CA -0.427 54.338 54.840 -0.125 0.000 0.924 73 L CB -0.646 41.358 42.059 -0.093 0.000 1.137 73 L HN -0.008 nan 8.230 nan 0.000 0.457 74 C N 0.016 119.241 119.300 -0.125 0.000 2.601 74 C HA 0.220 4.680 4.460 0.000 0.000 0.409 74 C C 0.769 175.675 174.990 -0.140 0.000 1.293 74 C CA -0.477 58.489 59.018 -0.087 0.000 2.101 74 C CB -0.161 27.568 27.740 -0.018 0.000 2.639 74 C HN 0.343 nan 8.230 nan 0.000 0.592 75 H N 1.983 121.046 119.070 -0.012 0.000 2.548 75 H HA 0.332 4.888 4.556 0.000 0.000 0.331 75 H C -2.206 173.118 175.328 -0.007 0.000 1.093 75 H CA -1.011 55.031 56.048 -0.010 0.000 1.367 75 H CB 0.032 29.788 29.762 -0.010 0.000 1.455 75 H HN 0.445 nan 8.280 nan 0.000 0.519 76 P HA 0.136 nan 4.420 nan 0.000 0.276 76 P C -0.707 176.632 177.300 0.065 0.000 1.243 76 P CA 0.015 63.151 63.100 0.059 0.000 0.768 76 P CB 0.615 32.337 31.700 0.037 0.000 0.856 77 L N 5.267 126.519 121.223 0.048 0.000 2.354 77 L HA 0.546 4.886 4.340 0.000 0.000 0.264 77 L C -1.992 174.894 176.870 0.027 0.000 1.008 77 L CA -2.100 52.761 54.840 0.035 0.000 0.819 77 L CB 2.323 44.401 42.059 0.033 0.000 1.339 77 L HN 0.253 nan 8.230 nan 0.000 0.420 78 P HA 0.238 nan 4.420 nan 0.000 0.251 78 P C -0.726 176.591 177.300 0.028 0.000 1.718 78 P CA -0.289 62.825 63.100 0.024 0.000 1.119 78 P CB 0.114 31.827 31.700 0.022 0.000 1.762 79 L N 2.744 123.983 121.223 0.026 0.000 2.513 79 L HA 0.057 4.397 4.340 0.000 0.000 0.272 79 L C 1.837 178.723 176.870 0.028 0.000 1.187 79 L CA 0.250 55.106 54.840 0.028 0.000 0.895 79 L CB 0.235 42.307 42.059 0.022 0.000 1.147 79 L HN 0.348 nan 8.230 nan 0.000 0.483 80 T N -1.682 112.893 114.554 0.034 0.000 3.022 80 T HA 0.298 4.648 4.350 0.000 0.000 0.250 80 T C 0.598 175.309 174.700 0.019 0.000 1.060 80 T CA 0.216 62.335 62.100 0.031 0.000 1.013 80 T CB 0.561 69.457 68.868 0.047 0.000 0.982 80 T HN 0.699 nan 8.240 nan 0.000 0.508 81 G N 0.188 108.999 108.800 0.018 0.000 2.755 81 G HA2 0.548 4.508 3.960 0.000 0.000 0.297 81 G HA3 0.548 4.508 3.960 0.000 0.000 0.297 81 G C -2.007 172.900 174.900 0.012 0.000 1.441 81 G CA -0.576 44.530 45.100 0.010 0.000 0.964 81 G HN 0.267 nan 8.290 nan 0.000 0.540 82 V N 1.700 121.619 119.914 0.008 0.000 2.655 82 V HA 0.585 4.705 4.120 0.000 0.000 0.301 82 V C -1.077 175.019 176.094 0.004 0.000 1.082 82 V CA -0.885 61.419 62.300 0.008 0.000 0.899 82 V CB 1.913 33.741 31.823 0.008 0.000 1.014 82 V HN 0.750 nan 8.190 nan 0.000 0.429 83 E N 3.107 123.309 120.200 0.004 0.000 2.256 83 E HA 0.721 5.071 4.350 0.000 0.000 0.268 83 E C -1.562 175.036 176.600 -0.003 0.000 0.877 83 E CA -0.496 55.904 56.400 -0.000 0.000 0.757 83 E CB 3.060 32.759 29.700 -0.001 0.000 1.183 83 E HN 0.409 nan 8.360 nan 0.000 0.418 84 V N 2.635 122.545 119.914 -0.006 0.000 2.709 84 V HA 0.502 4.622 4.120 0.000 0.000 0.308 84 V C -0.338 175.747 176.094 -0.015 0.000 1.062 84 V CA -0.830 61.463 62.300 -0.012 0.000 0.901 84 V CB 2.455 34.271 31.823 -0.011 0.000 1.003 84 V HN 0.515 nan 8.190 nan 0.000 0.425 85 R N 2.955 123.441 120.500 -0.023 0.000 2.476 85 R HA 0.788 5.128 4.340 0.000 0.000 0.305 85 R C -2.049 174.230 176.300 -0.034 0.000 0.965 85 R CA -0.366 55.720 56.100 -0.024 0.000 0.867 85 R CB 2.033 32.319 30.300 -0.023 0.000 1.176 85 R HN 0.537 nan 8.270 nan 0.000 0.447 86 V N 4.634 124.533 119.914 -0.025 0.000 2.407 86 V HA 0.410 4.530 4.120 0.000 0.000 0.291 86 V C -0.623 175.462 176.094 -0.014 0.000 1.018 86 V CA -0.622 61.663 62.300 -0.026 0.000 0.842 86 V CB 1.518 33.331 31.823 -0.016 0.000 0.996 86 V HN 0.828 nan 8.190 nan 0.000 0.426 87 E N 4.068 124.260 120.200 -0.013 0.000 2.317 87 E HA 0.513 4.863 4.350 0.000 0.000 0.270 87 E C -1.242 175.370 176.600 0.021 0.000 0.885 87 E CA -0.931 55.472 56.400 0.004 0.000 0.760 87 E CB 3.256 32.959 29.700 0.006 0.000 1.227 87 E HN 0.424 nan 8.360 nan 0.000 0.434 88 L N 3.659 124.897 121.223 0.025 0.000 2.265 88 L HA 0.331 4.671 4.340 0.000 0.000 0.288 88 L C -0.961 175.935 176.870 0.043 0.000 1.058 88 L CA -0.503 54.359 54.840 0.036 0.000 0.809 88 L CB 0.315 42.390 42.059 0.027 0.000 1.179 88 L HN 0.528 nan 8.230 nan 0.000 0.429 89 L N 6.359 127.619 121.223 0.062 0.000 2.407 89 L HA 0.194 4.534 4.340 0.000 0.000 0.261 89 L C 1.342 178.240 176.870 0.048 0.000 1.108 89 L CA -0.240 54.637 54.840 0.062 0.000 0.995 89 L CB 0.782 42.898 42.059 0.094 0.000 1.349 89 L HN 0.716 nan 8.230 nan 0.000 0.423 90 K N 2.280 122.700 120.400 0.034 0.000 2.034 90 K HA -0.277 4.043 4.320 0.000 0.000 0.214 90 K C 2.006 178.620 176.600 0.022 0.000 1.051 90 K CA 2.094 58.397 56.287 0.026 0.000 0.931 90 K CB 0.084 32.596 32.500 0.019 0.000 0.715 90 K HN 0.670 nan 8.250 nan 0.000 0.446 91 A N 1.033 123.865 122.820 0.019 0.000 1.940 91 A HA -0.195 4.125 4.320 0.000 0.000 0.219 91 A C 1.564 179.155 177.584 0.012 0.000 1.176 91 A CA 1.911 53.956 52.037 0.013 0.000 0.631 91 A CB -0.420 18.587 19.000 0.011 0.000 0.814 91 A HN 0.564 nan 8.150 nan 0.000 0.446 92 E N -0.491 119.719 120.200 0.017 0.000 2.489 92 E HA 0.080 4.431 4.350 0.000 0.000 0.193 92 E C -0.444 176.166 176.600 0.017 0.000 1.057 92 E CA -0.083 56.323 56.400 0.009 0.000 0.866 92 E CB -0.055 29.649 29.700 0.008 0.000 0.916 92 E HN 0.518 nan 8.360 nan 0.000 0.500 93 K N 0.926 121.341 120.400 0.025 0.000 3.156 93 K HA -0.240 4.080 4.320 0.000 0.000 0.266 93 K C -0.230 176.398 176.600 0.046 0.000 0.966 93 K CA 0.428 56.733 56.287 0.030 0.000 0.719 93 K CB -1.141 31.371 32.500 0.020 0.000 1.333 93 K HN 0.106 nan 8.250 nan 0.000 0.468 94 R N -0.073 120.468 120.500 0.068 0.000 2.668 94 R HA 0.457 4.797 4.340 0.000 0.000 0.272 94 R C -1.278 175.105 176.300 0.138 0.000 1.019 94 R CA -0.802 55.367 56.100 0.115 0.000 0.894 94 R CB 2.011 32.390 30.300 0.132 0.000 1.228 94 R HN 0.011 nan 8.270 nan 0.000 0.460 95 V N 3.811 123.814 119.914 0.148 0.000 2.398 95 V HA 0.485 4.605 4.120 0.000 0.000 0.286 95 V C -0.087 176.069 176.094 0.103 0.000 1.026 95 V CA -0.580 61.780 62.300 0.101 0.000 0.868 95 V CB 1.480 33.342 31.823 0.064 0.000 0.982 95 V HN 0.627 nan 8.190 nan 0.000 0.443 96 R N 4.683 125.199 120.500 0.026 0.000 2.393 96 R HA 0.721 5.061 4.340 0.000 0.000 0.310 96 R C -1.439 174.735 176.300 -0.210 0.000 0.968 96 R CA -0.579 55.407 56.100 -0.191 0.000 0.867 96 R CB 1.212 31.461 30.300 -0.086 0.000 1.124 96 R HN 0.677 nan 8.270 nan 0.000 0.450 97 I N 3.211 123.586 120.570 -0.325 0.000 2.465 97 I HA 0.331 4.501 4.170 0.000 0.000 0.291 97 I C -0.434 175.562 176.117 -0.203 0.000 1.014 97 I CA -0.478 60.706 61.300 -0.193 0.000 1.093 97 I CB 2.108 40.027 38.000 -0.135 0.000 1.267 97 I HN 0.499 nan 8.210 nan 0.000 0.431 98 E N 5.001 125.129 120.200 -0.119 0.000 2.272 98 E HA 0.803 5.154 4.350 0.000 0.000 0.269 98 E C -1.276 175.299 176.600 -0.042 0.000 0.877 98 E CA -1.052 55.299 56.400 -0.082 0.000 0.755 98 E CB 2.827 32.489 29.700 -0.063 0.000 1.192 98 E HN 0.633 nan 8.360 nan 0.000 0.422 99 A N 1.823 124.630 122.820 -0.021 0.000 2.422 99 A HA 0.689 5.010 4.320 0.000 0.000 0.302 99 A C -0.825 176.769 177.584 0.016 0.000 1.041 99 A CA -0.585 51.449 52.037 -0.005 0.000 0.708 99 A CB 1.947 20.943 19.000 -0.007 0.000 1.257 99 A HN 0.415 nan 8.150 nan 0.000 0.414 100 T N 1.561 116.126 114.554 0.019 0.000 2.841 100 T HA 0.583 4.933 4.350 0.000 0.000 0.285 100 T C -0.816 173.901 174.700 0.029 0.000 0.991 100 T CA -0.303 61.818 62.100 0.036 0.000 0.966 100 T CB 1.293 70.183 68.868 0.036 0.000 0.962 100 T HN 0.578 nan 8.240 nan 0.000 0.438 101 V N 4.048 123.983 119.914 0.036 0.000 2.680 101 V HA 0.616 4.736 4.120 0.000 0.000 0.309 101 V C -0.295 175.821 176.094 0.037 0.000 1.052 101 V CA -0.912 61.406 62.300 0.030 0.000 0.908 101 V CB 2.093 33.931 31.823 0.025 0.000 1.001 101 V HN 0.744 nan 8.190 nan 0.000 0.431 102 K N 1.476 121.897 120.400 0.034 0.000 2.443 102 K HA 0.882 5.202 4.320 0.000 0.000 0.251 102 K C -0.782 175.849 176.600 0.051 0.000 0.972 102 K CA -0.695 55.618 56.287 0.043 0.000 0.833 102 K CB 2.451 34.968 32.500 0.028 0.000 1.317 102 K HN 0.751 nan 8.250 nan 0.000 0.441 103 T N -0.018 114.582 114.554 0.077 0.000 2.686 103 T HA 0.250 4.600 4.350 0.000 0.000 0.308 103 T C -2.042 172.742 174.700 0.140 0.000 1.667 103 T CA -0.815 61.336 62.100 0.086 0.000 0.987 103 T CB 1.292 70.192 68.868 0.054 0.000 1.652 103 T HN 0.520 nan 8.240 nan 0.000 0.496 104 K N 1.518 121.989 120.400 0.119 0.000 2.575 104 K HA 0.754 5.074 4.320 0.000 0.000 0.236 104 K C -0.905 175.705 176.600 0.017 0.000 0.976 104 K CA -0.428 55.917 56.287 0.097 0.000 0.985 104 K CB 0.511 33.083 32.500 0.121 0.000 1.198 104 K HN 0.800 nan 8.250 nan 0.000 0.464 105 A N 2.946 125.762 122.820 -0.008 0.000 2.534 105 A HA 0.360 4.680 4.320 0.000 0.000 0.300 105 A C -0.485 177.065 177.584 -0.058 0.000 1.223 105 A CA -0.620 51.398 52.037 -0.033 0.000 0.666 105 A CB 0.858 19.845 19.000 -0.023 0.000 1.316 105 A HN 0.581 nan 8.150 nan 0.000 0.468 106 E N -0.015 120.136 120.200 -0.081 0.000 2.385 106 E HA 0.165 4.515 4.350 0.000 0.000 0.194 106 E C 0.236 176.761 176.600 -0.125 0.000 1.013 106 E CA 1.262 57.600 56.400 -0.103 0.000 0.866 106 E CB 0.207 29.836 29.700 -0.119 0.000 0.832 106 E HN 0.690 nan 8.360 nan 0.000 0.500 107 T N -1.932 112.543 114.554 -0.133 0.000 2.906 107 T HA 0.667 5.017 4.350 0.000 0.000 0.295 107 T C 0.560 175.224 174.700 -0.060 0.000 1.061 107 T CA -0.759 61.266 62.100 -0.125 0.000 1.000 107 T CB 1.773 70.511 68.868 -0.217 0.000 1.103 107 T HN 0.045 nan 8.240 nan 0.000 0.486 108 G N -0.208 108.566 108.800 -0.043 0.000 2.684 108 G HA2 0.438 4.398 3.960 0.000 0.000 0.255 108 G HA3 0.438 4.398 3.960 0.000 0.000 0.255 108 G C 0.560 175.455 174.900 -0.009 0.000 1.219 108 G CA -0.224 44.862 45.100 -0.024 0.000 0.901 108 G HN 1.471 nan 8.290 nan 0.000 0.548 109 V N -2.252 117.661 119.914 -0.002 0.000 2.940 109 V HA 0.322 4.442 4.120 0.000 0.000 0.366 109 V C 1.066 177.160 176.094 0.001 0.000 1.353 109 V CA -0.130 62.174 62.300 0.007 0.000 1.232 109 V CB -0.013 31.821 31.823 0.019 0.000 1.278 109 V HN 0.579 nan 8.190 nan 0.000 0.546 110 E N 0.677 120.866 120.200 -0.018 0.000 2.085 110 E HA -0.138 4.212 4.350 0.000 0.000 0.194 110 E C 1.983 178.571 176.600 -0.020 0.000 0.994 110 E CA 1.849 58.231 56.400 -0.030 0.000 0.801 110 E CB -0.280 29.374 29.700 -0.077 0.000 0.743 110 E HN 0.431 nan 8.360 nan 0.000 0.453 111 M N 0.443 120.033 119.600 -0.017 0.000 2.159 111 M HA -0.132 4.348 4.480 0.000 0.000 0.263 111 M C 1.884 178.182 176.300 -0.003 0.000 1.063 111 M CA 1.470 56.763 55.300 -0.011 0.000 1.110 111 M CB -0.799 31.798 32.600 -0.006 0.000 1.374 111 M HN 0.013 nan 8.290 nan 0.000 0.411 112 E N 0.539 120.742 120.200 0.004 0.000 2.077 112 E HA -0.071 4.279 4.350 0.000 0.000 0.193 112 E C 2.152 178.756 176.600 0.007 0.000 0.989 112 E CA 1.709 58.113 56.400 0.008 0.000 0.800 112 E CB -0.427 29.281 29.700 0.013 0.000 0.746 112 E HN 0.509 nan 8.360 nan 0.000 0.452 113 A N 0.480 123.306 122.820 0.010 0.000 1.898 113 A HA -0.165 4.155 4.320 0.000 0.000 0.216 113 A C 2.096 179.684 177.584 0.006 0.000 1.181 113 A CA 1.416 53.461 52.037 0.013 0.000 0.620 113 A CB -0.338 18.677 19.000 0.026 0.000 0.819 113 A HN 0.125 nan 8.150 nan 0.000 0.442 114 M N -0.393 119.209 119.600 0.003 0.000 2.117 114 M HA -0.107 4.373 4.480 0.000 0.000 0.262 114 M C 2.210 178.508 176.300 -0.003 0.000 1.065 114 M CA 2.026 57.326 55.300 -0.000 0.000 1.114 114 M CB -1.851 30.745 32.600 -0.006 0.000 1.361 114 M HN 0.435 nan 8.290 nan 0.000 0.408 115 T N 1.203 115.755 114.554 -0.004 0.000 2.746 115 T HA -0.055 4.295 4.350 0.000 0.000 0.267 115 T C 1.926 176.624 174.700 -0.003 0.000 1.039 115 T CA 1.557 63.655 62.100 -0.004 0.000 1.142 115 T CB -0.328 68.538 68.868 -0.003 0.000 0.866 115 T HN 0.482 nan 8.240 nan 0.000 0.444 116 A N 0.695 123.514 122.820 -0.002 0.000 1.883 116 A HA -0.154 4.166 4.320 0.000 0.000 0.217 116 A C 2.708 180.287 177.584 -0.009 0.000 1.186 116 A CA 1.687 53.722 52.037 -0.003 0.000 0.624 116 A CB -1.336 17.663 19.000 -0.002 0.000 0.822 116 A HN 0.637 nan 8.150 nan 0.000 0.444 117 C N -1.163 118.129 119.300 -0.015 0.000 2.446 117 C HA 0.114 4.574 4.460 0.000 0.000 0.277 117 C C 3.330 178.309 174.990 -0.020 0.000 1.275 117 C CA 0.639 59.640 59.018 -0.028 0.000 1.727 117 C CB -1.358 26.359 27.740 -0.039 0.000 2.010 117 C HN 0.707 nan 8.230 nan 0.000 0.486 118 A N 0.342 123.156 122.820 -0.010 0.000 1.902 118 A HA -0.105 4.215 4.320 0.000 0.000 0.217 118 A C 2.265 179.848 177.584 -0.002 0.000 1.181 118 A CA 2.188 54.221 52.037 -0.006 0.000 0.623 118 A CB -0.707 18.290 19.000 -0.006 0.000 0.818 118 A HN 0.374 nan 8.150 nan 0.000 0.443 119 V N -0.317 119.597 119.914 -0.000 0.000 2.453 119 V HA -0.159 3.961 4.120 0.000 0.000 0.247 119 V C 2.998 179.100 176.094 0.013 0.000 1.048 119 V CA 1.644 63.948 62.300 0.007 0.000 1.049 119 V CB -1.082 30.744 31.823 0.005 0.000 0.672 119 V HN 0.606 nan 8.190 nan 0.000 0.457 120 A N 0.180 123.003 122.820 0.005 0.000 1.933 120 A HA -0.096 4.224 4.320 0.000 0.000 0.218 120 A C 2.418 180.012 177.584 0.018 0.000 1.175 120 A CA 1.987 54.027 52.037 0.006 0.000 0.628 120 A CB -0.677 18.318 19.000 -0.008 0.000 0.814 120 A HN 0.545 nan 8.150 nan 0.000 0.444 121 A N -0.301 122.528 122.820 0.015 0.000 1.898 121 A HA -0.007 4.314 4.320 0.000 0.000 0.216 121 A C 2.131 179.758 177.584 0.072 0.000 1.181 121 A CA 1.403 53.461 52.037 0.035 0.000 0.620 121 A CB -0.583 18.430 19.000 0.022 0.000 0.819 121 A HN 0.461 nan 8.150 nan 0.000 0.442 122 L N -0.625 120.630 121.223 0.054 0.000 2.131 122 L HA -0.158 4.182 4.340 0.000 0.000 0.210 122 L C 2.678 179.627 176.870 0.132 0.000 1.092 122 L CA 1.670 56.558 54.840 0.080 0.000 0.759 122 L CB -0.606 41.474 42.059 0.035 0.000 0.903 122 L HN 0.353 nan 8.230 nan 0.000 0.435 123 T N -1.082 113.521 114.554 0.083 0.000 2.857 123 T HA -0.102 4.248 4.350 0.000 0.000 0.266 123 T C 2.011 176.752 174.700 0.068 0.000 1.048 123 T CA 0.953 63.094 62.100 0.068 0.000 1.139 123 T CB -0.055 68.835 68.868 0.037 0.000 0.874 123 T HN 0.038 nan 8.240 nan 0.000 0.455 124 V N 0.806 120.763 119.914 0.072 0.000 2.332 124 V HA -0.201 3.919 4.120 0.000 0.000 0.248 124 V C 2.023 178.161 176.094 0.073 0.000 1.055 124 V CA 1.689 64.026 62.300 0.060 0.000 1.038 124 V CB -0.716 31.145 31.823 0.064 0.000 0.651 124 V HN 0.509 nan 8.190 nan 0.000 0.450 125 Y N 1.499 121.806 120.300 0.011 0.000 2.128 125 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 125 Y C 2.375 178.280 175.900 0.009 0.000 1.154 125 Y CA 2.296 60.403 58.100 0.012 0.000 1.149 125 Y CB -0.492 37.976 38.460 0.013 0.000 0.976 125 Y HN 0.429 nan 8.280 nan 0.000 0.505 126 D N -0.712 119.726 120.400 0.063 0.000 2.149 126 D HA -0.194 4.446 4.640 0.000 0.000 0.198 126 D C 1.796 178.051 176.300 -0.076 0.000 0.990 126 D CA 1.601 55.593 54.000 -0.013 0.000 0.839 126 D CB -0.078 40.759 40.800 0.061 0.000 0.948 126 D HN 0.272 nan 8.370 nan 0.000 0.460 127 M N -0.485 119.086 119.600 -0.049 0.000 2.562 127 M HA 0.115 4.595 4.480 0.000 0.000 0.257 127 M C 1.154 177.411 176.300 -0.072 0.000 1.099 127 M CA 0.671 55.943 55.300 -0.046 0.000 1.099 127 M CB 0.066 32.655 32.600 -0.018 0.000 1.427 127 M HN 0.195 nan 8.290 nan 0.000 0.489 128 L N -0.689 120.459 121.223 -0.124 0.000 3.174 128 L HA 0.071 4.411 4.340 0.000 0.000 0.283 128 L C 1.913 178.662 176.870 -0.201 0.000 1.187 128 L CA -0.052 54.712 54.840 -0.126 0.000 1.018 128 L CB 0.085 42.096 42.059 -0.081 0.000 1.433 128 L HN 0.220 nan 8.230 nan 0.000 0.593 129 K N 1.074 121.260 120.400 -0.357 0.000 2.281 129 K HA -0.077 4.243 4.320 0.000 0.000 0.203 129 K C 1.778 178.252 176.600 -0.209 0.000 1.046 129 K CA 1.317 57.342 56.287 -0.437 0.000 0.938 129 K CB -0.241 31.816 32.500 -0.739 0.000 0.737 129 K HN 0.191 nan 8.250 nan 0.000 0.458 130 A N 1.559 124.293 122.820 -0.144 0.000 2.019 130 A HA 0.006 4.326 4.320 0.000 0.000 0.219 130 A C 2.402 179.947 177.584 -0.065 0.000 1.164 130 A CA 1.546 53.533 52.037 -0.083 0.000 0.644 130 A CB -0.543 18.420 19.000 -0.062 0.000 0.805 130 A HN 0.515 nan 8.150 nan 0.000 0.449 131 A N -1.576 121.201 122.820 -0.072 0.000 1.935 131 A HA 0.380 4.700 4.320 0.000 0.000 0.214 131 A C 0.948 178.507 177.584 -0.042 0.000 1.178 131 A CA 1.215 53.223 52.037 -0.048 0.000 0.640 131 A CB 0.018 18.993 19.000 -0.042 0.000 0.825 131 A HN 0.436 nan 8.150 nan 0.000 0.447 132 S N -1.324 114.339 115.700 -0.062 0.000 2.626 132 S HA 0.291 4.761 4.470 0.000 0.000 0.275 132 S C -0.162 174.408 174.600 -0.050 0.000 1.175 132 S CA -0.681 57.498 58.200 -0.035 0.000 0.982 132 S CB 1.701 64.896 63.200 -0.008 0.000 1.093 132 S HN 0.377 nan 8.310 nan 0.000 0.472 133 K N 1.380 121.777 120.400 -0.006 0.000 2.432 133 K HA 0.049 4.369 4.320 0.000 0.000 0.196 133 K C 1.754 178.466 176.600 0.187 0.000 1.038 133 K CA 0.571 56.893 56.287 0.058 0.000 0.986 133 K CB 0.035 32.580 32.500 0.075 0.000 0.782 133 K HN 0.690 nan 8.250 nan 0.000 0.485 134 G N 1.261 110.132 108.800 0.119 0.000 2.920 134 G HA2 0.014 3.974 3.960 0.000 0.000 0.208 134 G HA3 0.014 3.974 3.960 0.000 0.000 0.208 134 G C 0.437 175.426 174.900 0.150 0.000 1.159 134 G CA -0.255 44.917 45.100 0.121 0.000 0.784 134 G HN 0.060 nan 8.290 nan 0.000 0.535 135 L N 1.131 122.481 121.223 0.213 0.000 2.525 135 L HA 0.131 4.471 4.340 0.000 0.000 0.278 135 L C -0.065 176.936 176.870 0.218 0.000 1.218 135 L CA -0.083 54.888 54.840 0.218 0.000 0.878 135 L CB 0.915 43.124 42.059 0.250 0.000 1.127 135 L HN -0.169 nan 8.230 nan 0.000 0.492 136 V N 4.965 124.956 119.914 0.128 0.000 2.513 136 V HA 0.390 4.510 4.120 0.000 0.000 0.299 136 V C 0.192 176.330 176.094 0.074 0.000 1.035 136 V CA -0.510 61.831 62.300 0.069 0.000 0.889 136 V CB 2.032 33.883 31.823 0.047 0.000 0.988 136 V HN 0.472 nan 8.190 nan 0.000 0.440 137 I N 4.598 125.187 120.570 0.032 0.000 2.325 137 I HA 0.414 4.584 4.170 0.000 0.000 0.291 137 I C 0.416 176.571 176.117 0.063 0.000 1.019 137 I CA 0.364 61.696 61.300 0.052 0.000 1.302 137 I CB 1.320 39.324 38.000 0.006 0.000 1.401 137 I HN 0.799 nan 8.210 nan 0.000 0.485 138 S N 5.244 121.015 115.700 0.118 0.000 2.599 138 S HA 0.424 4.894 4.470 0.000 0.000 0.294 138 S C -0.392 174.331 174.600 0.204 0.000 1.094 138 S CA -0.693 57.579 58.200 0.120 0.000 0.931 138 S CB 2.047 65.297 63.200 0.084 0.000 1.093 138 S HN 0.578 nan 8.310 nan 0.000 0.488 139 Q N -0.218 119.677 119.800 0.157 0.000 2.452 139 Q HA -0.112 4.228 4.340 0.000 0.000 0.318 139 Q C -0.702 175.422 176.000 0.207 0.000 1.386 139 Q CA 0.431 56.355 55.803 0.202 0.000 0.872 139 Q CB -2.281 26.619 28.738 0.270 0.000 1.151 139 Q HN 0.705 nan 8.270 nan 0.000 0.417 140 V N 1.998 121.982 119.914 0.116 0.000 2.439 140 V HA 0.317 4.437 4.120 0.000 0.000 0.271 140 V C 0.993 177.134 176.094 0.078 0.000 1.040 140 V CA 0.500 62.844 62.300 0.072 0.000 1.002 140 V CB 0.519 32.364 31.823 0.037 0.000 1.000 140 V HN 0.443 nan 8.190 nan 0.000 0.477 141 R N 4.014 124.568 120.500 0.089 0.000 2.710 141 R HA 0.702 5.042 4.340 0.000 0.000 0.270 141 R C -1.693 174.679 176.300 0.119 0.000 1.021 141 R CA -1.135 55.029 56.100 0.107 0.000 0.889 141 R CB 1.624 32.012 30.300 0.148 0.000 1.243 141 R HN 0.419 nan 8.270 nan 0.000 0.464 142 L N 2.000 123.308 121.223 0.142 0.000 2.349 142 L HA 0.300 4.640 4.340 0.000 0.000 0.275 142 L C 0.106 177.213 176.870 0.395 0.000 1.115 142 L CA -0.132 54.825 54.840 0.195 0.000 0.820 142 L CB 1.078 43.169 42.059 0.054 0.000 1.135 142 L HN 0.824 nan 8.230 nan 0.000 0.445 143 L N 3.640 125.074 121.223 0.351 0.000 2.577 143 L HA 0.295 4.635 4.340 0.000 0.000 0.225 143 L C 0.302 177.390 176.870 0.364 0.000 1.053 143 L CA -0.162 54.857 54.840 0.298 0.000 0.866 143 L CB 0.057 42.219 42.059 0.171 0.000 1.132 143 L HN 0.620 nan 8.230 nan 0.000 0.486 144 H N 0.302 119.552 119.070 0.300 0.000 3.037 144 H HA 0.410 4.966 4.556 0.000 0.000 0.355 144 H C -1.748 173.757 175.328 0.295 0.000 1.263 144 H CA -0.616 55.596 56.048 0.273 0.000 1.129 144 H CB 2.909 32.739 29.762 0.115 0.000 1.861 144 H HN -0.171 nan 8.280 nan 0.000 0.546 145 K N 2.579 122.713 120.400 -0.442 0.000 2.557 145 K HA 0.655 4.975 4.320 0.000 0.000 0.261 145 K C -2.306 174.042 176.600 -0.420 0.000 0.932 145 K CA -0.389 55.732 56.287 -0.277 0.000 0.829 145 K CB 2.261 34.741 32.500 -0.033 0.000 1.358 145 K HN 0.662 nan 8.250 nan 0.000 0.430 146 A N 1.635 124.332 122.820 -0.204 0.000 2.609 146 A HA 0.888 5.208 4.320 0.000 0.000 0.291 146 A C -0.361 177.230 177.584 0.011 0.000 1.096 146 A CA -0.218 51.777 52.037 -0.069 0.000 0.684 146 A CB 1.341 20.351 19.000 0.017 0.000 1.282 146 A HN 1.416 nan 8.150 nan 0.000 0.412 147 G N -0.895 107.929 108.800 0.040 0.000 2.699 147 G HA2 0.610 4.570 3.960 0.000 0.000 0.686 147 G HA3 0.610 4.570 3.960 0.000 0.000 0.686 147 G C 1.097 176.007 174.900 0.018 0.000 1.301 147 G CA 0.646 45.775 45.100 0.049 0.000 0.816 147 G HN 3.170 nan 8.290 nan 0.000 0.595 148 G N -0.302 108.501 108.800 0.006 0.000 2.756 148 G HA2 0.173 4.133 3.960 0.000 0.000 0.678 148 G HA3 0.173 4.133 3.960 0.000 0.000 0.678 148 G C 0.737 175.634 174.900 -0.005 0.000 1.349 148 G CA 0.584 45.677 45.100 -0.011 0.000 0.847 148 G HN 1.651 nan 8.290 nan 0.000 0.548 149 K N -0.051 120.342 120.400 -0.011 0.000 2.057 149 K HA -0.039 4.281 4.320 0.000 0.000 0.206 149 K C 2.912 179.516 176.600 0.006 0.000 1.050 149 K CA 2.220 58.504 56.287 -0.005 0.000 0.935 149 K CB -0.315 32.179 32.500 -0.010 0.000 0.715 149 K HN 0.921 nan 8.250 nan 0.000 0.439 150 S N -0.349 115.354 115.700 0.005 0.000 2.537 150 S HA 0.043 4.513 4.470 0.000 0.000 0.240 150 S C 1.075 175.699 174.600 0.041 0.000 0.981 150 S CA 0.395 58.606 58.200 0.019 0.000 0.948 150 S CB -0.822 62.382 63.200 0.006 0.000 0.759 150 S HN 0.603 nan 8.310 nan 0.000 0.531 151 G N 1.079 109.900 108.800 0.035 0.000 2.645 151 G HA2 -0.282 3.678 3.960 0.000 0.000 0.239 151 G HA3 -0.282 3.678 3.960 0.000 0.000 0.239 151 G C -0.562 174.374 174.900 0.062 0.000 1.331 151 G CA -0.045 45.083 45.100 0.047 0.000 0.890 151 G HN 0.646 nan 8.290 nan 0.000 0.572 152 E N -0.725 119.518 120.200 0.072 0.000 2.313 152 E HA 0.457 4.807 4.350 0.000 0.000 0.276 152 E C -0.814 175.868 176.600 0.137 0.000 1.031 152 E CA -0.651 55.794 56.400 0.075 0.000 0.857 152 E CB 0.650 30.413 29.700 0.105 0.000 1.040 152 E HN 0.605 nan 8.360 nan 0.000 0.408 153 W N 4.600 125.846 121.300 -0.090 0.000 2.785 153 W HA 0.433 5.093 4.660 0.000 0.000 0.333 153 W C -1.206 175.325 176.519 0.020 0.000 1.062 153 W CA -0.732 56.590 57.345 -0.037 0.000 1.233 153 W CB 1.228 30.655 29.460 -0.056 0.000 1.413 153 W HN 0.374 nan 8.180 nan 0.000 0.489 154 R N 4.577 124.626 120.500 -0.752 0.000 2.686 154 R HA 0.426 4.766 4.340 0.000 0.000 0.283 154 R C -0.034 175.519 176.300 -1.244 0.000 0.978 154 R CA -1.057 54.661 56.100 -0.638 0.000 0.897 154 R CB 2.444 32.600 30.300 -0.239 0.000 1.192 154 R HN 0.739 nan 8.270 nan 0.000 0.457 155 R N 0.000 119.964 120.500 -0.893 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 55.727 56.100 -0.622 0.000 0.921 155 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535