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_K DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRRE 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.291 176.300 -0.015 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 10 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 11 P HA 0.076 nan 4.420 nan 0.000 0.264 11 P C -1.258 176.027 177.300 -0.025 0.000 1.179 11 P CA 0.011 63.097 63.100 -0.023 0.000 0.763 11 P CB 0.460 32.144 31.700 -0.026 0.000 0.806 12 R N 2.614 123.096 120.500 -0.029 0.000 2.515 12 R HA 0.352 4.692 4.340 0.000 0.000 0.278 12 R C -0.953 175.322 176.300 -0.042 0.000 1.107 12 R CA -0.549 55.534 56.100 -0.029 0.000 0.945 12 R CB 1.022 31.312 30.300 -0.016 0.000 1.219 12 R HN 0.486 nan 8.270 nan 0.000 0.434 13 M N 6.379 125.940 119.600 -0.065 0.000 2.497 13 M HA 0.140 4.620 4.480 0.000 0.000 0.336 13 M C -0.574 175.707 176.300 -0.031 0.000 1.378 13 M CA -0.417 54.808 55.300 -0.126 0.000 1.375 13 M CB 0.441 32.908 32.600 -0.220 0.000 1.337 13 M HN 0.392 nan 8.290 nan 0.000 0.461 14 V N 4.164 124.103 119.914 0.041 0.000 2.971 14 V HA -0.210 3.910 4.120 0.000 0.000 0.289 14 V C 0.537 176.745 176.094 0.191 0.000 1.298 14 V CA 0.923 63.291 62.300 0.113 0.000 1.374 14 V CB -0.583 31.323 31.823 0.140 0.000 0.823 14 V HN 0.730 nan 8.190 nan 0.000 0.473 15 D N 4.836 125.295 120.400 0.098 0.000 2.338 15 D HA 0.239 4.879 4.640 0.000 0.000 0.255 15 D C 0.544 176.869 176.300 0.042 0.000 1.237 15 D CA -0.094 53.956 54.000 0.083 0.000 0.883 15 D CB 1.357 42.180 40.800 0.039 0.000 1.087 15 D HN 0.462 nan 8.370 nan 0.000 0.485 16 V N 1.377 121.302 119.914 0.017 0.000 3.085 16 V HA 0.165 4.285 4.120 0.000 0.000 0.345 16 V C 1.449 177.511 176.094 -0.053 0.000 1.397 16 V CA -0.201 62.059 62.300 -0.065 0.000 1.165 16 V CB -0.078 31.622 31.823 -0.204 0.000 1.153 16 V HN 0.384 nan 8.190 nan 0.000 0.495 17 T N 1.097 115.640 114.554 -0.017 0.000 2.720 17 T HA -0.170 4.180 4.350 0.000 0.000 0.268 17 T C 1.384 176.069 174.700 -0.025 0.000 1.037 17 T CA 2.375 64.466 62.100 -0.016 0.000 1.144 17 T CB -0.184 68.683 68.868 -0.002 0.000 0.864 17 T HN 0.699 nan 8.240 nan 0.000 0.444 18 E N 0.393 120.579 120.200 -0.023 0.000 2.445 18 E HA 0.062 4.412 4.350 0.000 0.000 0.189 18 E C 0.012 176.593 176.600 -0.032 0.000 1.069 18 E CA 0.075 56.461 56.400 -0.024 0.000 0.871 18 E CB 0.303 29.993 29.700 -0.017 0.000 0.991 18 E HN 0.232 nan 8.360 nan 0.000 0.481 19 K N 2.015 122.388 120.400 -0.044 0.000 2.143 19 K HA 0.290 4.610 4.320 0.000 0.000 0.272 19 K C -2.228 174.337 176.600 -0.059 0.000 1.001 19 K CA -2.065 54.190 56.287 -0.053 0.000 0.915 19 K CB 0.860 33.318 32.500 -0.070 0.000 1.047 19 K HN -0.025 nan 8.250 nan 0.000 0.458 20 P HA 0.174 nan 4.420 nan 0.000 0.276 20 P C -0.814 176.432 177.300 -0.091 0.000 1.244 20 P CA -0.375 62.685 63.100 -0.067 0.000 0.801 20 P CB 0.797 32.463 31.700 -0.057 0.000 1.006 21 E N 0.671 120.804 120.200 -0.112 0.000 2.180 21 E HA 0.259 4.609 4.350 0.000 0.000 0.283 21 E C 0.209 176.677 176.600 -0.219 0.000 1.061 21 E CA -0.083 56.226 56.400 -0.151 0.000 0.861 21 E CB 0.468 30.075 29.700 -0.155 0.000 1.056 21 E HN 0.477 nan 8.360 nan 0.000 0.407 22 T N -0.406 114.024 114.554 -0.207 0.000 2.930 22 T HA 0.466 4.816 4.350 0.000 0.000 0.290 22 T C -0.271 174.287 174.700 -0.237 0.000 1.052 22 T CA -0.884 61.074 62.100 -0.238 0.000 1.017 22 T CB 0.594 69.410 68.868 -0.086 0.000 1.137 22 T HN 0.093 nan 8.240 nan 0.000 0.511 23 F N 1.472 121.422 119.950 0.001 0.000 2.506 23 F HA 0.495 5.022 4.527 -0.000 0.000 0.371 23 F C 1.299 177.104 175.800 0.008 0.000 1.078 23 F CA -0.381 57.623 58.000 0.007 0.000 1.195 23 F CB 0.334 39.342 39.000 0.013 0.000 1.099 23 F HN 0.351 nan 8.300 nan 0.000 0.548 24 R N 0.999 121.603 120.500 0.173 0.000 2.803 24 R HA 0.743 5.083 4.340 0.000 0.000 0.276 24 R C -0.631 175.728 176.300 0.099 0.000 0.978 24 R CA -0.968 55.191 56.100 0.098 0.000 0.939 24 R CB 2.392 32.715 30.300 0.038 0.000 1.179 24 R HN 0.602 nan 8.270 nan 0.000 0.472 25 T N 0.049 114.649 114.554 0.076 0.000 2.932 25 T HA 0.765 5.115 4.350 0.000 0.000 0.318 25 T C -1.931 172.805 174.700 0.060 0.000 1.265 25 T CA -0.456 61.698 62.100 0.089 0.000 1.036 25 T CB 1.631 70.584 68.868 0.142 0.000 1.209 25 T HN 0.693 nan 8.240 nan 0.000 0.484 26 A N 2.346 125.215 122.820 0.081 0.000 2.547 26 A HA 0.793 5.113 4.320 0.000 0.000 0.297 26 A C -0.732 176.921 177.584 0.115 0.000 1.056 26 A CA -0.660 51.422 52.037 0.076 0.000 0.688 26 A CB 1.997 21.016 19.000 0.032 0.000 1.282 26 A HN 0.765 nan 8.150 nan 0.000 0.400 27 T N 0.867 115.514 114.554 0.154 0.000 2.921 27 T HA 0.775 5.125 4.350 0.000 0.000 0.297 27 T C -0.229 174.547 174.700 0.127 0.000 1.013 27 T CA 0.261 62.441 62.100 0.134 0.000 0.990 27 T CB 1.624 70.586 68.868 0.157 0.000 1.023 27 T HN 1.670 nan 8.240 nan 0.000 0.447 28 A N 2.636 125.503 122.820 0.077 0.000 2.486 28 A HA 0.974 5.294 4.320 0.000 0.000 0.289 28 A C -1.005 176.591 177.584 0.020 0.000 1.176 28 A CA -0.915 51.163 52.037 0.067 0.000 0.757 28 A CB 1.629 20.656 19.000 0.045 0.000 1.337 28 A HN 0.889 nan 8.150 nan 0.000 0.423 29 E N -0.605 119.596 120.200 0.001 0.000 2.408 29 E HA 0.783 5.133 4.350 0.000 0.000 0.275 29 E C -0.888 175.629 176.600 -0.138 0.000 0.935 29 E CA -0.829 55.505 56.400 -0.110 0.000 0.775 29 E CB 2.104 31.725 29.700 -0.132 0.000 1.277 29 E HN 1.418 nan 8.360 nan 0.000 0.455 30 A N 1.312 123.939 122.820 -0.321 0.000 2.587 30 A HA 0.768 5.088 4.320 0.000 0.000 0.293 30 A C -1.850 175.451 177.584 -0.473 0.000 1.087 30 A CA -0.783 51.129 52.037 -0.209 0.000 0.692 30 A CB 1.097 20.048 19.000 -0.082 0.000 1.291 30 A HN 0.471 nan 8.150 nan 0.000 0.407 31 F N -0.033 119.933 119.950 0.027 0.000 2.565 31 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 31 F C -0.243 175.575 175.800 0.031 0.000 1.091 31 F CA -0.723 57.294 58.000 0.028 0.000 0.915 31 F CB 2.669 41.684 39.000 0.026 0.000 1.208 31 F HN 0.299 nan 8.300 nan 0.000 0.453 32 V N 2.544 122.587 119.914 0.216 0.000 2.407 32 V HA 0.337 4.457 4.120 0.000 0.000 0.291 32 V C -0.568 175.614 176.094 0.147 0.000 1.018 32 V CA -0.888 61.504 62.300 0.153 0.000 0.842 32 V CB 1.335 33.229 31.823 0.118 0.000 0.996 32 V HN 0.547 nan 8.190 nan 0.000 0.426 33 E N 5.159 125.432 120.200 0.122 0.000 2.223 33 E HA 0.387 4.737 4.350 0.000 0.000 0.282 33 E C -0.559 176.087 176.600 0.077 0.000 1.046 33 E CA -0.122 56.330 56.400 0.088 0.000 0.857 33 E CB 1.574 31.310 29.700 0.061 0.000 1.055 33 E HN 0.506 nan 8.360 nan 0.000 0.409 34 L N 2.393 123.654 121.223 0.063 0.000 2.334 34 L HA 0.299 4.639 4.340 0.000 0.000 0.277 34 L C 1.078 177.970 176.870 0.037 0.000 1.075 34 L CA -0.698 54.172 54.840 0.050 0.000 0.804 34 L CB 1.079 43.164 42.059 0.043 0.000 1.174 34 L HN 0.487 nan 8.230 nan 0.000 0.438 35 T N -2.566 112.007 114.554 0.031 0.000 2.881 35 T HA 0.197 4.547 4.350 0.000 0.000 0.278 35 T C 0.894 175.603 174.700 0.016 0.000 0.982 35 T CA -0.809 61.305 62.100 0.023 0.000 0.989 35 T CB 1.552 70.433 68.868 0.021 0.000 1.058 35 T HN 0.489 nan 8.240 nan 0.000 0.529 36 E N 0.724 120.931 120.200 0.012 0.000 2.110 36 E HA -0.128 4.222 4.350 0.000 0.000 0.193 36 E C 1.964 178.567 176.600 0.005 0.000 0.988 36 E CA 1.340 57.745 56.400 0.009 0.000 0.804 36 E CB -0.186 29.518 29.700 0.007 0.000 0.745 36 E HN 0.752 nan 8.360 nan 0.000 0.458 37 E N 0.948 121.150 120.200 0.003 0.000 2.077 37 E HA -0.115 4.235 4.350 0.000 0.000 0.193 37 E C 1.952 178.548 176.600 -0.005 0.000 0.989 37 E CA 1.303 57.702 56.400 -0.002 0.000 0.800 37 E CB -0.385 29.312 29.700 -0.005 0.000 0.746 37 E HN 0.258 nan 8.360 nan 0.000 0.452 38 A N 0.711 123.528 122.820 -0.004 0.000 1.898 38 A HA -0.100 4.220 4.320 0.000 0.000 0.216 38 A C 2.155 179.739 177.584 0.000 0.000 1.181 38 A CA 1.134 53.166 52.037 -0.008 0.000 0.620 38 A CB -0.627 18.371 19.000 -0.003 0.000 0.819 38 A HN 0.258 nan 8.150 nan 0.000 0.442 39 L N -0.178 121.049 121.223 0.007 0.000 2.046 39 L HA -0.112 4.228 4.340 0.000 0.000 0.208 39 L C 2.582 179.456 176.870 0.006 0.000 1.077 39 L CA 2.589 57.435 54.840 0.011 0.000 0.747 39 L CB -0.780 41.287 42.059 0.014 0.000 0.896 39 L HN 0.347 nan 8.230 nan 0.000 0.432 40 S N -0.836 114.866 115.700 0.003 0.000 2.348 40 S HA -0.172 4.298 4.470 0.000 0.000 0.221 40 S C 2.184 176.783 174.600 -0.002 0.000 1.033 40 S CA 1.291 59.492 58.200 0.001 0.000 1.010 40 S CB -0.562 62.638 63.200 -0.000 0.000 0.891 40 S HN 0.662 nan 8.310 nan 0.000 0.442 41 A N 1.745 124.562 122.820 -0.005 0.000 1.917 41 A HA -0.053 4.267 4.320 0.000 0.000 0.219 41 A C 2.297 179.877 177.584 -0.007 0.000 1.182 41 A CA 1.645 53.676 52.037 -0.009 0.000 0.633 41 A CB -0.996 17.994 19.000 -0.016 0.000 0.819 41 A HN 0.599 nan 8.150 nan 0.000 0.448 42 L N -0.382 120.838 121.223 -0.004 0.000 2.012 42 L HA -0.213 4.127 4.340 0.000 0.000 0.210 42 L C 2.469 179.339 176.870 0.001 0.000 1.073 42 L CA 2.135 56.975 54.840 -0.001 0.000 0.748 42 L CB -0.507 41.555 42.059 0.005 0.000 0.891 42 L HN 0.543 nan 8.230 nan 0.000 0.431 43 E N -0.394 119.807 120.200 0.003 0.000 2.338 43 E HA -0.222 4.128 4.350 0.000 0.000 0.197 43 E C 1.526 178.126 176.600 0.001 0.000 1.007 43 E CA 0.733 57.135 56.400 0.003 0.000 0.849 43 E CB 0.082 29.785 29.700 0.004 0.000 0.774 43 E HN 0.500 nan 8.360 nan 0.000 0.506 44 K N -0.655 119.744 120.400 -0.001 0.000 2.374 44 K HA 0.117 4.437 4.320 0.000 0.000 0.196 44 K C 0.887 177.485 176.600 -0.003 0.000 1.023 44 K CA 0.420 56.706 56.287 -0.002 0.000 1.103 44 K CB 1.070 33.568 32.500 -0.003 0.000 0.848 44 K HN 0.195 nan 8.250 nan 0.000 0.528 45 G N 0.362 109.161 108.800 -0.003 0.000 2.184 45 G HA2 -0.114 3.846 3.960 0.000 0.000 0.206 45 G HA3 -0.114 3.846 3.960 0.000 0.000 0.206 45 G C 0.400 175.296 174.900 -0.006 0.000 0.995 45 G CA -0.291 44.807 45.100 -0.003 0.000 0.651 45 G HN 0.668 nan 8.290 nan 0.000 0.511 46 G N -2.082 106.713 108.800 -0.008 0.000 2.342 46 G HA2 0.312 4.272 3.960 0.000 0.000 0.220 46 G HA3 0.312 4.272 3.960 0.000 0.000 0.220 46 G C 0.611 175.501 174.900 -0.017 0.000 1.243 46 G CA 1.134 46.226 45.100 -0.014 0.000 1.083 46 G HN 1.779 nan 8.290 nan 0.000 0.500 47 V N -2.571 117.330 119.914 -0.022 0.000 3.214 47 V HA 0.669 4.789 4.120 0.000 0.000 0.330 47 V C 1.532 177.614 176.094 -0.020 0.000 1.403 47 V CA 1.418 63.704 62.300 -0.024 0.000 1.143 47 V CB -0.199 31.603 31.823 -0.035 0.000 1.098 47 V HN 3.014 nan 8.190 nan 0.000 0.463 48 G N 1.185 109.976 108.800 -0.015 0.000 2.218 48 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 48 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 48 G C 0.696 175.589 174.900 -0.012 0.000 0.994 48 G CA 0.268 45.360 45.100 -0.012 0.000 0.637 48 G HN 0.504 nan 8.290 nan 0.000 0.505 49 K N 0.709 121.101 120.400 -0.014 0.000 2.404 49 K HA 0.476 4.796 4.320 0.000 0.000 0.194 49 K C 1.207 177.802 176.600 -0.009 0.000 1.023 49 K CA 0.686 56.966 56.287 -0.012 0.000 1.094 49 K CB 0.510 33.000 32.500 -0.016 0.000 0.841 49 K HN 1.379 nan 8.250 nan 0.000 0.523 50 G N 1.473 110.268 108.800 -0.009 0.000 2.423 50 G HA2 -0.185 3.775 3.960 0.000 0.000 0.684 50 G HA3 -0.185 3.775 3.960 0.000 0.000 0.684 50 G C -1.671 173.225 174.900 -0.006 0.000 1.309 50 G CA -0.960 44.137 45.100 -0.006 0.000 0.950 50 G HN 0.140 nan 8.290 nan 0.000 0.587 51 D N 0.900 121.298 120.400 -0.003 0.000 2.389 51 D HA 0.247 4.887 4.640 0.000 0.000 0.263 51 D C -0.619 175.681 176.300 -0.002 0.000 1.255 51 D CA -1.050 52.949 54.000 -0.002 0.000 0.914 51 D CB 1.224 42.024 40.800 -0.001 0.000 1.116 51 D HN 0.011 nan 8.370 nan 0.000 0.502 52 P HA -0.139 nan 4.420 nan 0.000 0.215 52 P C 1.650 178.952 177.300 0.004 0.000 1.157 52 P CA 1.020 64.120 63.100 -0.000 0.000 0.874 52 P CB 0.201 31.900 31.700 -0.002 0.000 0.790 53 L N -1.632 119.594 121.223 0.004 0.000 2.093 53 L HA -0.104 4.236 4.340 0.000 0.000 0.208 53 L C 2.341 179.212 176.870 0.002 0.000 1.085 53 L CA 1.148 55.990 54.840 0.004 0.000 0.755 53 L CB -1.187 40.874 42.059 0.003 0.000 0.904 53 L HN -0.122 nan 8.230 nan 0.000 0.435 54 V N -0.388 119.527 119.914 0.002 0.000 2.307 54 V HA -0.203 3.917 4.120 0.000 0.000 0.245 54 V C 2.472 178.567 176.094 0.002 0.000 1.045 54 V CA 1.361 63.661 62.300 0.001 0.000 1.024 54 V CB -0.109 31.715 31.823 0.001 0.000 0.651 54 V HN 0.183 nan 8.190 nan 0.000 0.449 55 V N 0.313 120.229 119.914 0.003 0.000 2.427 55 V HA -0.203 3.917 4.120 0.000 0.000 0.248 55 V C 2.681 178.779 176.094 0.007 0.000 1.051 55 V CA 1.851 64.154 62.300 0.005 0.000 1.048 55 V CB -1.058 30.768 31.823 0.005 0.000 0.666 55 V HN 0.545 nan 8.190 nan 0.000 0.456 56 A N -0.759 122.066 122.820 0.008 0.000 1.902 56 A HA -0.261 4.059 4.320 0.000 0.000 0.217 56 A C 2.261 179.848 177.584 0.004 0.000 1.181 56 A CA 1.830 53.873 52.037 0.010 0.000 0.623 56 A CB -0.521 18.486 19.000 0.012 0.000 0.818 56 A HN 0.499 nan 8.150 nan 0.000 0.443 57 Q N -0.305 119.495 119.800 0.001 0.000 2.084 57 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 57 Q C 2.058 178.058 176.000 0.000 0.000 0.978 57 Q CA 1.367 57.168 55.803 -0.002 0.000 0.844 57 Q CB -0.303 28.433 28.738 -0.003 0.000 0.898 57 Q HN 0.640 nan 8.270 nan 0.000 0.426 58 L N 0.223 121.447 121.223 0.002 0.000 2.056 58 L HA -0.145 4.195 4.340 0.000 0.000 0.207 58 L C 2.346 179.219 176.870 0.005 0.000 1.078 58 L CA 1.394 56.236 54.840 0.004 0.000 0.749 58 L CB -0.757 41.304 42.059 0.004 0.000 0.901 58 L HN 0.237 nan 8.230 nan 0.000 0.433 59 A N -0.218 122.606 122.820 0.006 0.000 1.972 59 A HA -0.149 4.171 4.320 0.000 0.000 0.219 59 A C 2.288 179.875 177.584 0.006 0.000 1.169 59 A CA 1.605 53.647 52.037 0.008 0.000 0.635 59 A CB -1.044 17.963 19.000 0.012 0.000 0.810 59 A HN 0.500 nan 8.150 nan 0.000 0.446 60 G N 0.027 108.829 108.800 0.004 0.000 2.418 60 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 60 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 60 G C 1.519 176.421 174.900 0.003 0.000 1.158 60 G CA 1.095 46.195 45.100 0.001 0.000 0.771 60 G HN 0.485 nan 8.290 nan 0.000 0.545 61 I N 0.334 120.906 120.570 0.004 0.000 2.226 61 I HA -0.122 4.048 4.170 0.000 0.000 0.245 61 I C 2.703 178.824 176.117 0.007 0.000 1.100 61 I CA 0.669 61.973 61.300 0.006 0.000 1.374 61 I CB -0.208 37.795 38.000 0.005 0.000 1.057 61 I HN 0.126 nan 8.210 nan 0.000 0.413 62 L N 0.508 121.734 121.223 0.006 0.000 2.046 62 L HA -0.200 4.140 4.340 0.000 0.000 0.208 62 L C 2.843 179.717 176.870 0.006 0.000 1.077 62 L CA 1.334 56.178 54.840 0.007 0.000 0.747 62 L CB -0.733 41.330 42.059 0.006 0.000 0.896 62 L HN 0.239 nan 8.230 nan 0.000 0.432 63 A N 0.027 122.851 122.820 0.006 0.000 1.933 63 A HA -0.159 4.161 4.320 0.000 0.000 0.218 63 A C 2.558 180.145 177.584 0.006 0.000 1.175 63 A CA 1.615 53.656 52.037 0.005 0.000 0.628 63 A CB -0.671 18.331 19.000 0.004 0.000 0.814 63 A HN 0.398 nan 8.150 nan 0.000 0.444 64 A N -0.031 122.793 122.820 0.007 0.000 1.908 64 A HA -0.206 4.114 4.320 0.000 0.000 0.218 64 A C 2.095 179.685 177.584 0.010 0.000 1.181 64 A CA 1.887 53.929 52.037 0.009 0.000 0.627 64 A CB -0.438 18.568 19.000 0.011 0.000 0.818 64 A HN 0.540 nan 8.150 nan 0.000 0.445 65 K N -0.554 119.851 120.400 0.010 0.000 2.288 65 K HA -0.035 4.285 4.320 0.000 0.000 0.201 65 K C 1.313 177.918 176.600 0.008 0.000 1.048 65 K CA 1.134 57.427 56.287 0.010 0.000 0.956 65 K CB -0.041 32.465 32.500 0.009 0.000 0.746 65 K HN 0.410 nan 8.250 nan 0.000 0.461 66 K N 0.035 120.439 120.400 0.006 0.000 2.374 66 K HA 0.073 4.393 4.320 0.000 0.000 0.196 66 K C 1.397 177.999 176.600 0.003 0.000 1.023 66 K CA 0.193 56.482 56.287 0.004 0.000 1.103 66 K CB 0.489 32.991 32.500 0.003 0.000 0.848 66 K HN 0.006 nan 8.250 nan 0.000 0.528 67 T N 1.566 116.123 114.554 0.004 0.000 2.653 67 T HA -0.249 4.101 4.350 0.000 0.000 0.268 67 T C 2.019 176.720 174.700 0.000 0.000 1.035 67 T CA 1.824 63.926 62.100 0.003 0.000 1.154 67 T CB -0.202 68.671 68.868 0.007 0.000 0.862 67 T HN 0.364 nan 8.240 nan 0.000 0.441 68 A N 0.976 123.798 122.820 0.004 0.000 2.070 68 A HA -0.109 4.211 4.320 0.000 0.000 0.220 68 A C 2.034 179.611 177.584 -0.011 0.000 1.159 68 A CA 1.877 53.913 52.037 -0.002 0.000 0.656 68 A CB -0.573 18.431 19.000 0.006 0.000 0.800 68 A HN 0.519 nan 8.150 nan 0.000 0.453 69 D N -0.963 119.433 120.400 -0.007 0.000 2.289 69 D HA 0.054 4.694 4.640 0.000 0.000 0.207 69 D C 1.683 177.976 176.300 -0.011 0.000 0.966 69 D CA 0.593 54.587 54.000 -0.010 0.000 0.868 69 D CB 0.001 40.797 40.800 -0.005 0.000 0.943 69 D HN 0.434 nan 8.370 nan 0.000 0.514 70 L N -0.160 121.057 121.223 -0.010 0.000 2.253 70 L HA 0.178 4.518 4.340 0.000 0.000 0.205 70 L C 0.307 177.168 176.870 -0.015 0.000 1.078 70 L CA 0.150 54.983 54.840 -0.011 0.000 0.805 70 L CB 0.281 42.336 42.059 -0.008 0.000 0.963 70 L HN 0.004 nan 8.230 nan 0.000 0.459 71 I N 0.789 121.349 120.570 -0.017 0.000 2.306 71 I HA 0.195 4.365 4.170 0.000 0.000 0.288 71 I C -1.440 174.658 176.117 -0.032 0.000 1.036 71 I CA -2.264 59.023 61.300 -0.022 0.000 1.221 71 I CB 0.538 38.527 38.000 -0.018 0.000 1.385 71 I HN -0.204 nan 8.210 nan 0.000 0.472 72 P HA -0.180 nan 4.420 nan 0.000 0.219 72 P C 1.343 178.601 177.300 -0.069 0.000 1.161 72 P CA 1.666 64.739 63.100 -0.045 0.000 0.909 72 P CB 0.264 31.941 31.700 -0.038 0.000 0.793 73 L N -2.516 118.663 121.223 -0.074 0.000 2.653 73 L HA 0.124 4.464 4.340 0.000 0.000 0.232 73 L C 0.473 177.244 176.870 -0.164 0.000 1.169 73 L CA -0.473 54.297 54.840 -0.118 0.000 0.951 73 L CB -0.561 41.446 42.059 -0.086 0.000 1.181 73 L HN -0.014 nan 8.230 nan 0.000 0.460 74 C N -0.052 119.184 119.300 -0.106 0.000 2.539 74 C HA 0.265 4.725 4.460 0.000 0.000 0.392 74 C C 0.743 175.667 174.990 -0.109 0.000 1.269 74 C CA -0.464 58.523 59.018 -0.053 0.000 2.250 74 C CB -0.029 27.710 27.740 -0.002 0.000 2.584 74 C HN 0.349 nan 8.230 nan 0.000 0.589 75 H N 2.746 121.806 119.070 -0.016 0.000 2.525 75 H HA 0.347 4.903 4.556 0.000 0.000 0.339 75 H C -1.983 173.338 175.328 -0.012 0.000 1.109 75 H CA -1.081 54.959 56.048 -0.014 0.000 1.352 75 H CB 0.158 29.911 29.762 -0.016 0.000 1.461 75 H HN 0.498 nan 8.280 nan 0.000 0.533 76 P HA 0.132 nan 4.420 nan 0.000 0.276 76 P C -0.863 176.472 177.300 0.058 0.000 1.235 76 P CA -0.009 63.123 63.100 0.055 0.000 0.772 76 P CB 0.969 32.688 31.700 0.032 0.000 0.871 77 L N 5.093 126.340 121.223 0.039 0.000 2.354 77 L HA 0.509 4.849 4.340 0.000 0.000 0.264 77 L C -2.062 174.818 176.870 0.017 0.000 1.008 77 L CA -2.188 52.667 54.840 0.025 0.000 0.819 77 L CB 2.576 44.647 42.059 0.021 0.000 1.339 77 L HN 0.244 nan 8.230 nan 0.000 0.420 78 P HA 0.256 nan 4.420 nan 0.000 0.251 78 P C -0.710 176.601 177.300 0.017 0.000 1.718 78 P CA -0.311 62.796 63.100 0.012 0.000 1.119 78 P CB 0.217 31.921 31.700 0.006 0.000 1.762 79 L N 2.800 124.035 121.223 0.020 0.000 2.499 79 L HA 0.063 4.403 4.340 0.000 0.000 0.273 79 L C 1.805 178.693 176.870 0.030 0.000 1.195 79 L CA 0.298 55.154 54.840 0.026 0.000 0.882 79 L CB 0.193 42.265 42.059 0.023 0.000 1.133 79 L HN 0.366 nan 8.230 nan 0.000 0.483 80 T N -1.883 112.695 114.554 0.041 0.000 3.001 80 T HA 0.323 4.673 4.350 0.000 0.000 0.251 80 T C 0.561 175.286 174.700 0.041 0.000 1.040 80 T CA 0.203 62.331 62.100 0.046 0.000 0.985 80 T CB 0.604 69.514 68.868 0.071 0.000 1.011 80 T HN 0.731 nan 8.240 nan 0.000 0.509 81 G N 0.216 109.038 108.800 0.038 0.000 2.768 81 G HA2 0.537 4.497 3.960 0.000 0.000 0.297 81 G HA3 0.537 4.497 3.960 0.000 0.000 0.297 81 G C -2.018 172.899 174.900 0.028 0.000 1.430 81 G CA -0.562 44.556 45.100 0.031 0.000 1.030 81 G HN 0.274 nan 8.290 nan 0.000 0.553 82 V N 1.831 121.758 119.914 0.021 0.000 2.655 82 V HA 0.595 4.715 4.120 0.000 0.000 0.301 82 V C -1.129 174.974 176.094 0.014 0.000 1.082 82 V CA -0.918 61.393 62.300 0.019 0.000 0.899 82 V CB 1.878 33.711 31.823 0.016 0.000 1.014 82 V HN 0.738 nan 8.190 nan 0.000 0.429 83 E N 3.129 123.338 120.200 0.013 0.000 2.248 83 E HA 0.758 5.108 4.350 0.000 0.000 0.267 83 E C -1.438 175.165 176.600 0.004 0.000 0.877 83 E CA -0.511 55.894 56.400 0.008 0.000 0.759 83 E CB 2.997 32.702 29.700 0.008 0.000 1.182 83 E HN 0.403 nan 8.360 nan 0.000 0.418 84 V N 2.481 122.395 119.914 -0.001 0.000 2.760 84 V HA 0.505 4.625 4.120 0.000 0.000 0.309 84 V C -0.355 175.732 176.094 -0.012 0.000 1.077 84 V CA -0.830 61.465 62.300 -0.007 0.000 0.910 84 V CB 2.561 34.380 31.823 -0.007 0.000 1.008 84 V HN 0.500 nan 8.190 nan 0.000 0.424 85 R N 2.608 123.096 120.500 -0.021 0.000 2.561 85 R HA 0.836 5.176 4.340 0.000 0.000 0.297 85 R C -2.051 174.228 176.300 -0.034 0.000 0.969 85 R CA -0.409 55.677 56.100 -0.022 0.000 0.879 85 R CB 2.190 32.477 30.300 -0.022 0.000 1.178 85 R HN 0.536 nan 8.270 nan 0.000 0.445 86 V N 4.923 124.823 119.914 -0.025 0.000 2.443 86 V HA 0.339 4.459 4.120 0.000 0.000 0.293 86 V C -0.753 175.332 176.094 -0.015 0.000 1.021 86 V CA -0.613 61.671 62.300 -0.027 0.000 0.848 86 V CB 1.451 33.265 31.823 -0.016 0.000 0.998 86 V HN 0.889 nan 8.190 nan 0.000 0.424 87 E N 4.752 124.943 120.200 -0.014 0.000 2.340 87 E HA 0.685 5.035 4.350 0.000 0.000 0.273 87 E C -1.466 175.145 176.600 0.019 0.000 0.891 87 E CA -1.137 55.265 56.400 0.003 0.000 0.757 87 E CB 2.837 32.540 29.700 0.004 0.000 1.231 87 E HN 0.424 nan 8.360 nan 0.000 0.439 88 L N 3.122 124.359 121.223 0.024 0.000 2.265 88 L HA 0.308 4.648 4.340 0.000 0.000 0.288 88 L C -1.100 175.796 176.870 0.043 0.000 1.058 88 L CA -0.337 54.525 54.840 0.036 0.000 0.809 88 L CB 0.700 42.775 42.059 0.027 0.000 1.179 88 L HN 0.656 nan 8.230 nan 0.000 0.429 89 L N 6.524 127.784 121.223 0.062 0.000 2.397 89 L HA 0.255 4.595 4.340 0.000 0.000 0.263 89 L C 1.476 178.374 176.870 0.048 0.000 1.136 89 L CA -0.330 54.548 54.840 0.063 0.000 1.019 89 L CB 0.173 42.290 42.059 0.096 0.000 1.352 89 L HN 0.831 nan 8.230 nan 0.000 0.420 90 K N 2.202 122.623 120.400 0.035 0.000 2.032 90 K HA -0.306 4.014 4.320 0.000 0.000 0.218 90 K C 1.994 178.608 176.600 0.023 0.000 1.054 90 K CA 2.239 58.541 56.287 0.026 0.000 0.941 90 K CB 0.058 32.570 32.500 0.020 0.000 0.720 90 K HN 0.680 nan 8.250 nan 0.000 0.449 91 A N 0.861 123.693 122.820 0.021 0.000 1.940 91 A HA -0.202 4.118 4.320 0.000 0.000 0.219 91 A C 1.604 179.197 177.584 0.015 0.000 1.176 91 A CA 1.962 54.008 52.037 0.016 0.000 0.631 91 A CB -0.393 18.615 19.000 0.014 0.000 0.814 91 A HN 0.550 nan 8.150 nan 0.000 0.446 92 E N -0.658 119.555 120.200 0.021 0.000 2.479 92 E HA 0.084 4.434 4.350 0.000 0.000 0.193 92 E C -0.459 176.155 176.600 0.023 0.000 1.049 92 E CA -0.106 56.303 56.400 0.016 0.000 0.870 92 E CB 0.002 29.712 29.700 0.017 0.000 0.944 92 E HN 0.527 nan 8.360 nan 0.000 0.492 93 K N 1.001 121.419 120.400 0.030 0.000 3.278 93 K HA -0.250 4.070 4.320 0.000 0.000 0.270 93 K C -0.229 176.401 176.600 0.049 0.000 0.955 93 K CA 0.456 56.763 56.287 0.033 0.000 0.723 93 K CB -1.411 31.103 32.500 0.023 0.000 1.382 93 K HN 0.139 nan 8.250 nan 0.000 0.461 94 R N -0.017 120.525 120.500 0.070 0.000 2.626 94 R HA 0.411 4.751 4.340 0.000 0.000 0.274 94 R C -1.381 175.000 176.300 0.135 0.000 1.031 94 R CA -0.776 55.393 56.100 0.114 0.000 0.898 94 R CB 1.892 32.271 30.300 0.132 0.000 1.222 94 R HN 0.000 nan 8.270 nan 0.000 0.455 95 V N 4.416 124.413 119.914 0.139 0.000 2.394 95 V HA 0.465 4.585 4.120 0.000 0.000 0.282 95 V C 0.064 176.209 176.094 0.086 0.000 1.031 95 V CA -0.580 61.775 62.300 0.093 0.000 0.881 95 V CB 1.395 33.253 31.823 0.058 0.000 0.982 95 V HN 0.680 nan 8.190 nan 0.000 0.451 96 R N 4.733 125.239 120.500 0.011 0.000 2.460 96 R HA 0.740 5.080 4.340 0.000 0.000 0.303 96 R C -1.389 174.778 176.300 -0.222 0.000 0.968 96 R CA -0.574 55.393 56.100 -0.221 0.000 0.889 96 R CB 1.260 31.476 30.300 -0.139 0.000 1.123 96 R HN 0.674 nan 8.270 nan 0.000 0.455 97 I N 2.482 122.854 120.570 -0.330 0.000 2.509 97 I HA 0.364 4.534 4.170 0.000 0.000 0.293 97 I C -0.499 175.496 176.117 -0.205 0.000 1.020 97 I CA -0.515 60.669 61.300 -0.194 0.000 1.088 97 I CB 2.092 40.010 38.000 -0.136 0.000 1.267 97 I HN 0.633 nan 8.210 nan 0.000 0.430 98 E N 4.692 124.822 120.200 -0.117 0.000 2.293 98 E HA 0.852 5.202 4.350 0.000 0.000 0.270 98 E C -1.802 174.775 176.600 -0.038 0.000 0.879 98 E CA -0.892 55.460 56.400 -0.079 0.000 0.756 98 E CB 2.300 31.965 29.700 -0.059 0.000 1.208 98 E HN 0.712 nan 8.360 nan 0.000 0.428 99 A N 2.489 125.300 122.820 -0.015 0.000 2.455 99 A HA 0.646 4.966 4.320 0.000 0.000 0.300 99 A C -1.116 176.482 177.584 0.023 0.000 1.040 99 A CA -0.575 51.463 52.037 0.001 0.000 0.697 99 A CB 2.210 21.209 19.000 -0.002 0.000 1.265 99 A HN 0.454 nan 8.150 nan 0.000 0.407 100 T N 1.521 116.092 114.554 0.028 0.000 2.841 100 T HA 0.599 4.949 4.350 0.000 0.000 0.285 100 T C -0.757 173.968 174.700 0.041 0.000 0.991 100 T CA -0.319 61.809 62.100 0.047 0.000 0.966 100 T CB 1.322 70.219 68.868 0.049 0.000 0.962 100 T HN 0.619 nan 8.240 nan 0.000 0.438 101 V N 3.824 123.767 119.914 0.048 0.000 2.769 101 V HA 0.639 4.759 4.120 0.000 0.000 0.312 101 V C -0.318 175.808 176.094 0.052 0.000 1.061 101 V CA -0.940 61.385 62.300 0.042 0.000 0.931 101 V CB 2.168 34.011 31.823 0.033 0.000 1.010 101 V HN 0.745 nan 8.190 nan 0.000 0.433 102 K N 1.226 121.658 120.400 0.052 0.000 2.443 102 K HA 0.866 5.186 4.320 0.000 0.000 0.251 102 K C -0.892 175.749 176.600 0.068 0.000 0.972 102 K CA -0.691 55.638 56.287 0.068 0.000 0.833 102 K CB 2.457 35.000 32.500 0.073 0.000 1.317 102 K HN 0.759 nan 8.250 nan 0.000 0.441 103 T N 0.081 114.687 114.554 0.087 0.000 2.722 103 T HA 0.233 4.583 4.350 0.000 0.000 0.314 103 T C -2.067 172.682 174.700 0.081 0.000 1.675 103 T CA -0.809 61.334 62.100 0.072 0.000 1.003 103 T CB 1.331 70.219 68.868 0.033 0.000 1.602 103 T HN 0.523 nan 8.240 nan 0.000 0.496 104 K N 1.658 122.071 120.400 0.023 0.000 2.521 104 K HA 0.764 5.084 4.320 0.000 0.000 0.248 104 K C -0.972 175.568 176.600 -0.100 0.000 0.978 104 K CA -0.433 55.797 56.287 -0.094 0.000 0.947 104 K CB 0.583 32.996 32.500 -0.146 0.000 1.165 104 K HN 0.808 nan 8.250 nan 0.000 0.445 105 A N 3.141 125.899 122.820 -0.103 0.000 2.515 105 A HA 0.311 4.631 4.320 0.000 0.000 0.299 105 A C -0.501 177.020 177.584 -0.105 0.000 1.179 105 A CA -0.651 51.331 52.037 -0.092 0.000 0.656 105 A CB 0.921 19.883 19.000 -0.064 0.000 1.306 105 A HN 0.628 nan 8.150 nan 0.000 0.459 106 E N 0.087 120.220 120.200 -0.112 0.000 2.435 106 E HA 0.133 4.483 4.350 0.000 0.000 0.195 106 E C 0.368 176.879 176.600 -0.150 0.000 1.029 106 E CA 1.323 57.647 56.400 -0.126 0.000 0.865 106 E CB 0.148 29.769 29.700 -0.132 0.000 0.833 106 E HN 0.719 nan 8.360 nan 0.000 0.510 107 T N -2.588 111.872 114.554 -0.157 0.000 2.909 107 T HA 0.645 4.995 4.350 0.000 0.000 0.299 107 T C 0.570 175.220 174.700 -0.083 0.000 1.073 107 T CA -0.725 61.284 62.100 -0.153 0.000 0.999 107 T CB 1.757 70.463 68.868 -0.270 0.000 1.098 107 T HN 0.026 nan 8.240 nan 0.000 0.477 108 G N 0.007 108.771 108.800 -0.059 0.000 2.744 108 G HA2 0.419 4.379 3.960 0.000 0.000 0.257 108 G HA3 0.419 4.379 3.960 0.000 0.000 0.257 108 G C 0.620 175.509 174.900 -0.018 0.000 1.244 108 G CA -0.109 44.971 45.100 -0.034 0.000 0.916 108 G HN 1.661 nan 8.290 nan 0.000 0.564 109 V N -2.738 117.172 119.914 -0.008 0.000 2.991 109 V HA 0.319 4.439 4.120 0.000 0.000 0.355 109 V C 1.023 177.117 176.094 0.001 0.000 1.384 109 V CA -0.051 62.251 62.300 0.004 0.000 1.171 109 V CB 0.103 31.936 31.823 0.017 0.000 1.190 109 V HN 0.540 nan 8.190 nan 0.000 0.540 110 E N 0.698 120.888 120.200 -0.016 0.000 2.110 110 E HA -0.119 4.231 4.350 0.000 0.000 0.193 110 E C 1.947 178.538 176.600 -0.016 0.000 0.988 110 E CA 1.690 58.076 56.400 -0.024 0.000 0.804 110 E CB -0.324 29.336 29.700 -0.066 0.000 0.745 110 E HN 0.430 nan 8.360 nan 0.000 0.458 111 M N 0.437 120.029 119.600 -0.014 0.000 2.159 111 M HA -0.112 4.368 4.480 0.000 0.000 0.263 111 M C 1.831 178.131 176.300 0.000 0.000 1.063 111 M CA 1.445 56.740 55.300 -0.008 0.000 1.110 111 M CB -0.768 31.830 32.600 -0.003 0.000 1.374 111 M HN 0.022 nan 8.290 nan 0.000 0.411 112 E N 0.523 120.727 120.200 0.006 0.000 2.077 112 E HA -0.057 4.293 4.350 0.000 0.000 0.193 112 E C 2.145 178.751 176.600 0.011 0.000 0.989 112 E CA 1.640 58.046 56.400 0.010 0.000 0.800 112 E CB -0.390 29.320 29.700 0.015 0.000 0.746 112 E HN 0.498 nan 8.360 nan 0.000 0.452 113 A N 0.501 123.330 122.820 0.014 0.000 1.873 113 A HA -0.167 4.153 4.320 0.000 0.000 0.215 113 A C 2.097 179.688 177.584 0.011 0.000 1.186 113 A CA 1.431 53.479 52.037 0.018 0.000 0.616 113 A CB -0.351 18.669 19.000 0.032 0.000 0.823 113 A HN 0.126 nan 8.150 nan 0.000 0.442 114 M N -0.289 119.316 119.600 0.007 0.000 2.117 114 M HA -0.114 4.366 4.480 0.000 0.000 0.262 114 M C 2.205 178.505 176.300 -0.000 0.000 1.065 114 M CA 2.079 57.381 55.300 0.003 0.000 1.114 114 M CB -1.879 30.718 32.600 -0.005 0.000 1.361 114 M HN 0.446 nan 8.290 nan 0.000 0.408 115 T N 1.083 115.637 114.554 -0.001 0.000 2.821 115 T HA -0.037 4.313 4.350 0.000 0.000 0.267 115 T C 1.922 176.622 174.700 -0.001 0.000 1.046 115 T CA 1.494 63.593 62.100 -0.002 0.000 1.139 115 T CB -0.318 68.550 68.868 -0.001 0.000 0.871 115 T HN 0.479 nan 8.240 nan 0.000 0.454 116 A N 0.703 123.523 122.820 0.001 0.000 1.883 116 A HA -0.147 4.173 4.320 0.000 0.000 0.217 116 A C 2.706 180.287 177.584 -0.006 0.000 1.186 116 A CA 1.614 53.651 52.037 -0.000 0.000 0.624 116 A CB -1.346 17.656 19.000 0.002 0.000 0.822 116 A HN 0.627 nan 8.150 nan 0.000 0.444 117 C N -1.155 118.139 119.300 -0.011 0.000 2.429 117 C HA 0.082 4.542 4.460 0.000 0.000 0.277 117 C C 3.339 178.319 174.990 -0.016 0.000 1.262 117 C CA 0.739 59.743 59.018 -0.024 0.000 1.733 117 C CB -1.344 26.377 27.740 -0.031 0.000 2.010 117 C HN 0.705 nan 8.230 nan 0.000 0.483 118 A N 0.179 122.994 122.820 -0.008 0.000 1.902 118 A HA -0.098 4.222 4.320 0.000 0.000 0.217 118 A C 2.255 179.839 177.584 -0.000 0.000 1.181 118 A CA 2.138 54.172 52.037 -0.004 0.000 0.623 118 A CB -0.678 18.320 19.000 -0.005 0.000 0.818 118 A HN 0.376 nan 8.150 nan 0.000 0.443 119 V N -0.294 119.621 119.914 0.001 0.000 2.548 119 V HA -0.157 3.963 4.120 0.000 0.000 0.249 119 V C 2.996 179.098 176.094 0.014 0.000 1.055 119 V CA 1.598 63.903 62.300 0.008 0.000 1.065 119 V CB -1.079 30.748 31.823 0.007 0.000 0.681 119 V HN 0.604 nan 8.190 nan 0.000 0.462 120 A N 0.255 123.079 122.820 0.006 0.000 1.902 120 A HA -0.124 4.196 4.320 0.000 0.000 0.217 120 A C 2.423 180.017 177.584 0.017 0.000 1.181 120 A CA 2.086 54.127 52.037 0.006 0.000 0.623 120 A CB -0.712 18.283 19.000 -0.008 0.000 0.818 120 A HN 0.550 nan 8.150 nan 0.000 0.443 121 A N -0.342 122.487 122.820 0.015 0.000 1.898 121 A HA 0.004 4.324 4.320 0.000 0.000 0.216 121 A C 2.139 179.765 177.584 0.070 0.000 1.181 121 A CA 1.390 53.447 52.037 0.035 0.000 0.620 121 A CB -0.588 18.425 19.000 0.022 0.000 0.819 121 A HN 0.464 nan 8.150 nan 0.000 0.442 122 L N -0.597 120.657 121.223 0.052 0.000 2.131 122 L HA -0.162 4.178 4.340 0.000 0.000 0.210 122 L C 2.660 179.606 176.870 0.128 0.000 1.092 122 L CA 1.692 56.577 54.840 0.076 0.000 0.759 122 L CB -0.673 41.406 42.059 0.034 0.000 0.903 122 L HN 0.350 nan 8.230 nan 0.000 0.435 123 T N -1.053 113.549 114.554 0.081 0.000 2.857 123 T HA -0.095 4.255 4.350 0.000 0.000 0.266 123 T C 2.018 176.758 174.700 0.067 0.000 1.048 123 T CA 0.869 63.009 62.100 0.067 0.000 1.139 123 T CB -0.032 68.859 68.868 0.037 0.000 0.874 123 T HN 0.039 nan 8.240 nan 0.000 0.455 124 V N 0.768 120.726 119.914 0.072 0.000 2.295 124 V HA -0.194 3.926 4.120 0.000 0.000 0.246 124 V C 2.020 178.158 176.094 0.074 0.000 1.049 124 V CA 1.665 64.002 62.300 0.061 0.000 1.024 124 V CB -0.693 31.169 31.823 0.065 0.000 0.648 124 V HN 0.509 nan 8.190 nan 0.000 0.447 125 Y N 1.475 121.781 120.300 0.010 0.000 2.128 125 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 125 Y C 2.374 178.280 175.900 0.009 0.000 1.154 125 Y CA 2.300 60.407 58.100 0.012 0.000 1.149 125 Y CB -0.476 37.992 38.460 0.013 0.000 0.976 125 Y HN 0.435 nan 8.280 nan 0.000 0.505 126 D N -0.687 119.757 120.400 0.073 0.000 2.149 126 D HA -0.195 4.445 4.640 0.000 0.000 0.198 126 D C 1.804 178.060 176.300 -0.074 0.000 0.990 126 D CA 1.624 55.619 54.000 -0.008 0.000 0.839 126 D CB -0.080 40.759 40.800 0.064 0.000 0.948 126 D HN 0.270 nan 8.370 nan 0.000 0.460 127 M N -0.452 119.120 119.600 -0.047 0.000 2.562 127 M HA 0.105 4.585 4.480 0.000 0.000 0.257 127 M C 1.162 177.418 176.300 -0.074 0.000 1.099 127 M CA 0.695 55.968 55.300 -0.046 0.000 1.099 127 M CB 0.009 32.598 32.600 -0.018 0.000 1.427 127 M HN 0.200 nan 8.290 nan 0.000 0.489 128 L N -0.610 120.537 121.223 -0.127 0.000 3.086 128 L HA 0.081 4.421 4.340 0.000 0.000 0.274 128 L C 1.868 178.610 176.870 -0.214 0.000 1.184 128 L CA -0.056 54.705 54.840 -0.132 0.000 1.002 128 L CB 0.084 42.092 42.059 -0.086 0.000 1.383 128 L HN 0.237 nan 8.230 nan 0.000 0.582 129 K N 0.997 121.174 120.400 -0.372 0.000 2.360 129 K HA -0.014 4.306 4.320 0.000 0.000 0.201 129 K C 1.738 178.207 176.600 -0.218 0.000 1.046 129 K CA 1.168 57.178 56.287 -0.461 0.000 0.945 129 K CB -0.086 31.944 32.500 -0.784 0.000 0.750 129 K HN 0.177 nan 8.250 nan 0.000 0.464 130 A N 1.509 124.240 122.820 -0.148 0.000 1.969 130 A HA 0.047 4.367 4.320 0.000 0.000 0.218 130 A C 2.378 179.922 177.584 -0.067 0.000 1.169 130 A CA 1.431 53.417 52.037 -0.085 0.000 0.635 130 A CB -0.485 18.477 19.000 -0.063 0.000 0.810 130 A HN 0.500 nan 8.150 nan 0.000 0.445 131 A N -1.417 121.359 122.820 -0.073 0.000 1.903 131 A HA 0.361 4.681 4.320 0.000 0.000 0.213 131 A C 1.015 178.573 177.584 -0.044 0.000 1.185 131 A CA 1.200 53.208 52.037 -0.049 0.000 0.628 131 A CB 0.017 18.991 19.000 -0.043 0.000 0.830 131 A HN 0.394 nan 8.150 nan 0.000 0.446 132 S N -0.870 114.791 115.700 -0.065 0.000 2.750 132 S HA 0.314 4.784 4.470 0.000 0.000 0.276 132 S C -0.103 174.466 174.600 -0.052 0.000 1.165 132 S CA -0.645 57.533 58.200 -0.037 0.000 1.047 132 S CB 1.659 64.853 63.200 -0.011 0.000 1.056 132 S HN 0.387 nan 8.310 nan 0.000 0.481 133 K N 1.535 121.929 120.400 -0.010 0.000 2.439 133 K HA 0.025 4.345 4.320 0.000 0.000 0.197 133 K C 1.729 178.438 176.600 0.182 0.000 1.041 133 K CA 0.575 56.893 56.287 0.051 0.000 0.970 133 K CB 0.050 32.588 32.500 0.063 0.000 0.773 133 K HN 0.684 nan 8.250 nan 0.000 0.479 134 G N 0.854 109.728 108.800 0.123 0.000 2.985 134 G HA2 0.051 4.011 3.960 0.000 0.000 0.209 134 G HA3 0.051 4.011 3.960 0.000 0.000 0.209 134 G C 0.399 175.394 174.900 0.158 0.000 1.165 134 G CA -0.317 44.860 45.100 0.129 0.000 0.776 134 G HN 0.049 nan 8.290 nan 0.000 0.541 135 L N 1.002 122.357 121.223 0.220 0.000 2.543 135 L HA 0.127 4.467 4.340 0.000 0.000 0.285 135 L C -0.066 176.934 176.870 0.217 0.000 1.236 135 L CA 0.051 55.024 54.840 0.221 0.000 0.871 135 L CB 0.892 43.103 42.059 0.254 0.000 1.121 135 L HN -0.158 nan 8.230 nan 0.000 0.501 136 V N 4.491 124.483 119.914 0.129 0.000 2.604 136 V HA 0.353 4.473 4.120 0.000 0.000 0.305 136 V C 0.146 176.283 176.094 0.071 0.000 1.043 136 V CA -0.506 61.834 62.300 0.067 0.000 0.888 136 V CB 2.053 33.903 31.823 0.045 0.000 0.995 136 V HN 0.465 nan 8.190 nan 0.000 0.429 137 I N 4.122 124.710 120.570 0.030 0.000 2.278 137 I HA 0.110 4.280 4.170 0.000 0.000 0.296 137 I C 1.649 177.801 176.117 0.059 0.000 1.121 137 I CA 0.094 61.425 61.300 0.052 0.000 1.267 137 I CB 1.215 39.220 38.000 0.009 0.000 1.447 137 I HN 0.885 nan 8.210 nan 0.000 0.509 138 S N 5.011 120.768 115.700 0.095 0.000 2.355 138 S HA -0.066 4.404 4.470 0.000 0.000 0.222 138 S C 0.721 175.374 174.600 0.089 0.000 1.031 138 S CA 0.640 58.887 58.200 0.078 0.000 0.993 138 S CB -0.012 63.228 63.200 0.066 0.000 0.859 138 S HN 0.702 nan 8.310 nan 0.000 0.453 139 Q N -0.595 119.300 119.800 0.158 0.000 2.418 139 Q HA 0.723 5.063 4.340 0.000 0.000 0.282 139 Q C -2.080 174.020 176.000 0.165 0.000 1.044 139 Q CA -0.801 55.098 55.803 0.160 0.000 0.813 139 Q CB 2.867 31.724 28.738 0.198 0.000 1.428 139 Q HN 0.160 nan 8.270 nan 0.000 0.402 140 V N 1.858 121.838 119.914 0.111 0.000 2.567 140 V HA 0.618 4.738 4.120 0.000 0.000 0.298 140 V C -0.921 175.220 176.094 0.078 0.000 1.047 140 V CA -0.700 61.644 62.300 0.073 0.000 0.880 140 V CB 1.707 33.552 31.823 0.036 0.000 1.009 140 V HN 0.797 nan 8.190 nan 0.000 0.429 141 R N 3.610 124.165 120.500 0.092 0.000 2.710 141 R HA 0.781 5.121 4.340 0.000 0.000 0.270 141 R C -1.925 174.449 176.300 0.123 0.000 1.021 141 R CA -0.991 55.173 56.100 0.107 0.000 0.889 141 R CB 2.000 32.389 30.300 0.149 0.000 1.243 141 R HN 0.469 nan 8.270 nan 0.000 0.464 142 L N 1.895 123.201 121.223 0.139 0.000 2.371 142 L HA 0.302 4.642 4.340 0.000 0.000 0.272 142 L C 0.106 177.219 176.870 0.405 0.000 1.124 142 L CA -0.115 54.844 54.840 0.198 0.000 0.816 142 L CB 1.092 43.186 42.059 0.058 0.000 1.129 142 L HN 0.822 nan 8.230 nan 0.000 0.448 143 L N 3.283 124.724 121.223 0.363 0.000 2.547 143 L HA 0.282 4.622 4.340 0.000 0.000 0.218 143 L C 0.159 177.241 176.870 0.354 0.000 1.048 143 L CA -0.155 54.866 54.840 0.301 0.000 0.859 143 L CB 0.103 42.266 42.059 0.173 0.000 1.128 143 L HN 0.619 nan 8.230 nan 0.000 0.483 144 H N 0.723 119.973 119.070 0.300 0.000 3.064 144 H HA 0.402 4.958 4.556 -0.000 0.000 0.352 144 H C -1.774 173.726 175.328 0.287 0.000 1.260 144 H CA -0.680 55.530 56.048 0.269 0.000 1.160 144 H CB 2.587 32.413 29.762 0.105 0.000 1.879 144 H HN -0.011 nan 8.280 nan 0.000 0.544 145 K N 2.667 122.784 120.400 -0.472 0.000 2.543 145 K HA 0.761 5.081 4.320 0.000 0.000 0.255 145 K C -2.276 174.041 176.600 -0.472 0.000 0.934 145 K CA -0.555 55.527 56.287 -0.343 0.000 0.810 145 K CB 2.038 34.502 32.500 -0.060 0.000 1.315 145 K HN 0.610 nan 8.250 nan 0.000 0.433 146 A N 1.743 124.399 122.820 -0.272 0.000 2.498 146 A HA 0.971 5.292 4.320 0.000 0.000 0.298 146 A C 0.028 177.616 177.584 0.007 0.000 1.075 146 A CA -0.450 51.538 52.037 -0.081 0.000 0.714 146 A CB 1.169 20.202 19.000 0.055 0.000 1.299 146 A HN 1.891 nan 8.150 nan 0.000 0.407 147 G N -0.606 108.216 108.800 0.036 0.000 2.663 147 G HA2 0.618 4.578 3.960 0.000 0.000 0.686 147 G HA3 0.618 4.578 3.960 0.000 0.000 0.686 147 G C 0.904 175.812 174.900 0.013 0.000 1.246 147 G CA 0.475 45.600 45.100 0.043 0.000 0.795 147 G HN 3.132 nan 8.290 nan 0.000 0.627 148 G N -0.229 108.573 108.800 0.004 0.000 2.690 148 G HA2 0.239 4.199 3.960 0.000 0.000 0.686 148 G HA3 0.239 4.199 3.960 0.000 0.000 0.686 148 G C 0.627 175.525 174.900 -0.003 0.000 1.277 148 G CA 0.389 45.482 45.100 -0.012 0.000 0.799 148 G HN 1.533 nan 8.290 nan 0.000 0.613 149 K N 0.240 120.634 120.400 -0.010 0.000 2.020 149 K HA -0.151 4.169 4.320 0.000 0.000 0.212 149 K C 3.001 179.606 176.600 0.008 0.000 1.050 149 K CA 2.785 59.070 56.287 -0.003 0.000 0.929 149 K CB -0.303 32.192 32.500 -0.009 0.000 0.714 149 K HN 1.002 nan 8.250 nan 0.000 0.443 150 S N -0.570 115.134 115.700 0.006 0.000 2.537 150 S HA 0.046 4.516 4.470 0.000 0.000 0.240 150 S C 1.134 175.759 174.600 0.042 0.000 0.981 150 S CA 0.498 58.711 58.200 0.021 0.000 0.948 150 S CB -0.729 62.478 63.200 0.013 0.000 0.759 150 S HN 0.608 nan 8.310 nan 0.000 0.531 151 G N 1.233 110.054 108.800 0.036 0.000 2.553 151 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 151 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 151 G C -0.502 174.436 174.900 0.063 0.000 1.277 151 G CA 0.014 45.143 45.100 0.049 0.000 0.910 151 G HN 0.694 nan 8.290 nan 0.000 0.576 152 E N -0.573 119.675 120.200 0.079 0.000 2.331 152 E HA 0.496 4.846 4.350 0.000 0.000 0.272 152 E C -0.849 175.847 176.600 0.160 0.000 1.036 152 E CA -0.712 55.744 56.400 0.093 0.000 0.864 152 E CB 0.718 30.490 29.700 0.120 0.000 1.035 152 E HN 0.650 nan 8.360 nan 0.000 0.408 153 W N 4.420 125.685 121.300 -0.059 0.000 3.022 153 W HA 0.463 5.123 4.660 0.000 0.000 0.335 153 W C -1.458 175.089 176.519 0.048 0.000 1.133 153 W CA -0.837 56.499 57.345 -0.014 0.000 1.219 153 W CB 1.331 30.767 29.460 -0.040 0.000 1.409 153 W HN 0.453 nan 8.180 nan 0.000 0.507 154 R N 4.853 124.855 120.500 -0.831 0.000 2.548 154 R HA 0.357 4.697 4.340 0.000 0.000 0.280 154 R C -0.717 174.869 176.300 -1.189 0.000 1.061 154 R CA -1.003 54.680 56.100 -0.695 0.000 0.915 154 R CB 1.680 31.860 30.300 -0.200 0.000 1.210 154 R HN 0.758 nan 8.270 nan 0.000 0.442 155 R N 2.685 122.573 120.500 -1.020 0.000 2.585 155 R HA -0.021 4.319 4.340 0.000 0.000 0.275 155 R C -0.556 175.555 176.300 -0.315 0.000 1.018 155 R CA 0.229 55.967 56.100 -0.602 0.000 1.072 155 R CB 0.569 30.796 30.300 -0.122 0.000 0.953 155 R HN 0.520 nan 8.270 nan 0.000 0.419 156 E N 0.000 120.072 120.200 -0.213 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 156 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440