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 3ofd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 I N -0.030 120.475 120.570 -0.108 0.000 3.360 2 I HA 0.872 5.042 4.170 0.000 0.000 0.249 2 I C 0.318 176.299 176.117 -0.228 0.000 1.216 2 I CA -0.398 60.821 61.300 -0.135 0.000 0.905 2 I CB 0.339 38.216 38.000 -0.205 0.000 1.618 2 I HN 0.659 nan 8.210 nan 0.000 0.853 3 G N 1.234 109.726 108.800 -0.515 0.000 2.574 3 G HA2 0.616 4.576 3.960 0.000 0.000 0.299 3 G HA3 0.616 4.576 3.960 0.000 0.000 0.299 3 G C -1.216 172.829 174.900 -1.425 0.000 1.298 3 G CA -0.642 44.114 45.100 -0.574 0.000 0.952 3 G HN 0.364 nan 8.290 nan 0.000 0.477 4 L N 0.463 121.378 121.223 -0.514 0.000 2.333 4 L HA 0.576 4.916 4.340 0.000 0.000 0.269 4 L C 0.104 177.005 176.870 0.050 0.000 1.010 4 L CA -1.165 53.471 54.840 -0.339 0.000 0.818 4 L CB 1.577 43.576 42.059 -0.100 0.000 1.306 4 L HN 0.240 nan 8.230 nan 0.000 0.430 5 V N 1.577 121.531 119.914 0.066 0.000 2.432 5 V HA 0.790 4.910 4.120 0.000 0.000 0.275 5 V C 0.653 176.639 176.094 -0.180 0.000 1.043 5 V CA -0.112 62.118 62.300 -0.116 0.000 0.925 5 V CB 1.100 32.568 31.823 -0.591 0.000 0.985 5 V HN 0.998 nan 8.190 nan 0.000 0.466 6 G N 3.919 112.634 108.800 -0.141 0.000 3.243 6 G HA2 0.705 4.665 3.960 0.000 0.000 0.248 6 G HA3 0.705 4.665 3.960 0.000 0.000 0.248 6 G C -1.106 173.737 174.900 -0.095 0.000 1.267 6 G CA -0.695 44.343 45.100 -0.103 0.000 0.906 6 G HN 0.622 nan 8.290 nan 0.000 0.592 7 K N 0.469 120.834 120.400 -0.057 0.000 2.615 7 K HA 0.346 4.666 4.320 0.000 0.000 0.249 7 K C -0.631 175.952 176.600 -0.028 0.000 0.977 7 K CA -0.698 55.568 56.287 -0.035 0.000 0.833 7 K CB 1.687 34.173 32.500 -0.024 0.000 1.208 7 K HN 0.486 nan 8.250 nan 0.000 0.443 8 K N 3.590 123.976 120.400 -0.023 0.000 2.451 8 K HA 0.056 4.376 4.320 0.000 0.000 0.280 8 K C -0.112 176.479 176.600 -0.015 0.000 1.020 8 K CA 0.115 56.389 56.287 -0.022 0.000 1.008 8 K CB 1.147 33.636 32.500 -0.019 0.000 0.917 8 K HN 0.450 nan 8.250 nan 0.000 0.478 9 V N 2.841 122.744 119.914 -0.018 0.000 3.332 9 V HA 0.251 4.371 4.120 0.000 0.000 0.263 9 V C 0.625 176.711 176.094 -0.013 0.000 1.562 9 V CA 1.005 63.298 62.300 -0.012 0.000 1.040 9 V CB 0.459 32.276 31.823 -0.011 0.000 0.857 9 V HN 0.907 nan 8.190 nan 0.000 0.428 10 G N -0.412 108.377 108.800 -0.019 0.000 3.329 10 G HA2 0.488 4.448 3.960 0.000 0.000 0.180 10 G HA3 0.488 4.448 3.960 0.000 0.000 0.180 10 G C 0.069 174.955 174.900 -0.022 0.000 1.640 10 G CA -0.017 45.071 45.100 -0.021 0.000 1.018 10 G HN 0.314 nan 8.290 nan 0.000 0.581 11 M N 0.293 119.876 119.600 -0.029 0.000 3.868 11 M HA -0.068 4.412 4.480 0.000 0.000 0.162 11 M C -0.733 175.548 176.300 -0.032 0.000 1.486 11 M CA -0.003 55.278 55.300 -0.032 0.000 1.040 11 M CB -2.196 30.389 32.600 -0.026 0.000 1.353 11 M HN 0.557 nan 8.290 nan 0.000 0.368 12 T N 1.488 116.018 114.554 -0.041 0.000 2.864 12 T HA 0.778 5.128 4.350 0.000 0.000 0.299 12 T C 0.169 174.826 174.700 -0.072 0.000 1.166 12 T CA -1.051 61.024 62.100 -0.042 0.000 1.007 12 T CB 2.603 71.455 68.868 -0.027 0.000 1.219 12 T HN 0.619 nan 8.240 nan 0.000 0.506 13 R N 1.009 121.453 120.500 -0.093 0.000 2.517 13 R HA 0.838 5.178 4.340 0.000 0.000 0.250 13 R C -0.572 175.627 176.300 -0.169 0.000 1.213 13 R CA -0.829 55.156 56.100 -0.190 0.000 1.146 13 R CB 0.756 30.866 30.300 -0.315 0.000 1.279 13 R HN 0.634 nan 8.270 nan 0.000 0.597 14 I N 0.441 120.841 120.570 -0.284 0.000 2.693 14 I HA 0.194 4.364 4.170 0.000 0.000 0.271 14 I C -1.657 174.360 176.117 -0.165 0.000 1.408 14 I CA -0.632 60.588 61.300 -0.133 0.000 1.179 14 I CB 0.689 38.650 38.000 -0.066 0.000 1.497 14 I HN 0.516 nan 8.210 nan 0.000 0.434 15 F N 4.895 124.841 119.950 -0.007 0.000 2.418 15 F HA 0.439 4.966 4.527 0.000 0.000 0.341 15 F C 1.166 176.963 175.800 -0.006 0.000 1.120 15 F CA 0.262 58.258 58.000 -0.006 0.000 1.232 15 F CB 1.347 40.344 39.000 -0.005 0.000 1.175 15 F HN 0.333 nan 8.300 nan 0.000 0.569 16 T N 0.712 115.370 114.554 0.172 0.000 2.948 16 T HA 0.240 4.590 4.350 0.000 0.000 0.285 16 T C 0.927 175.682 174.700 0.091 0.000 1.019 16 T CA -0.571 61.587 62.100 0.096 0.000 1.013 16 T CB 1.088 69.987 68.868 0.050 0.000 1.117 16 T HN 0.619 nan 8.240 nan 0.000 0.533 17 E N 0.666 120.900 120.200 0.055 0.000 2.268 17 E HA -0.042 4.308 4.350 0.000 0.000 0.195 17 E C 1.419 178.040 176.600 0.036 0.000 0.995 17 E CA 0.979 57.403 56.400 0.039 0.000 0.836 17 E CB 0.074 29.789 29.700 0.025 0.000 0.763 17 E HN 0.493 nan 8.360 nan 0.000 0.491 18 D N -0.258 120.166 120.400 0.040 0.000 2.162 18 D HA 0.046 4.686 4.640 0.000 0.000 0.203 18 D C 0.710 177.039 176.300 0.048 0.000 0.967 18 D CA 1.336 55.357 54.000 0.035 0.000 0.840 18 D CB 0.259 41.076 40.800 0.029 0.000 0.972 18 D HN 0.250 nan 8.370 nan 0.000 0.482 19 G N 0.449 109.296 108.800 0.078 0.000 2.859 19 G HA2 -0.018 3.942 3.960 0.000 0.000 0.251 19 G HA3 -0.018 3.942 3.960 0.000 0.000 0.251 19 G C -0.772 174.198 174.900 0.115 0.000 0.978 19 G CA -0.481 44.690 45.100 0.117 0.000 1.270 19 G HN 0.150 nan 8.290 nan 0.000 0.601 20 V N 0.772 120.761 119.914 0.125 0.000 2.668 20 V HA 0.673 4.793 4.120 0.000 0.000 0.304 20 V C 0.724 176.772 176.094 -0.076 0.000 1.071 20 V CA -0.066 62.255 62.300 0.035 0.000 0.894 20 V CB 2.013 33.839 31.823 0.005 0.000 1.008 20 V HN 1.054 nan 8.190 nan 0.000 0.425 21 S N 5.777 121.386 115.700 -0.152 0.000 4.183 21 S HA 0.241 4.711 4.470 0.000 0.000 0.195 21 S C 0.408 174.861 174.600 -0.245 0.000 1.421 21 S CA -0.570 57.411 58.200 -0.364 0.000 0.920 21 S CB -0.816 62.217 63.200 -0.277 0.000 1.525 21 S HN 0.460 nan 8.310 nan 0.000 0.447 22 I N 5.883 126.329 120.570 -0.208 0.000 2.907 22 I HA 0.083 4.253 4.170 0.000 0.000 0.285 22 I C -1.883 174.147 176.117 -0.145 0.000 1.189 22 I CA -1.857 59.361 61.300 -0.136 0.000 1.376 22 I CB -0.140 37.800 38.000 -0.099 0.000 1.420 22 I HN 0.375 nan 8.210 nan 0.000 0.544 23 P HA 0.142 nan 4.420 nan 0.000 0.271 23 P C -0.241 177.011 177.300 -0.079 0.000 1.380 23 P CA 0.176 63.217 63.100 -0.098 0.000 0.992 23 P CB 1.263 32.917 31.700 -0.077 0.000 1.230 24 V N 4.043 123.909 119.914 -0.080 0.000 3.019 24 V HA 0.517 4.637 4.120 0.000 0.000 0.317 24 V C -0.033 176.025 176.094 -0.059 0.000 1.094 24 V CA -0.390 61.869 62.300 -0.068 0.000 1.000 24 V CB 2.601 34.383 31.823 -0.067 0.000 1.060 24 V HN 0.367 nan 8.190 nan 0.000 0.443 25 T N 2.607 117.127 114.554 -0.058 0.000 2.786 25 T HA 0.462 4.812 4.350 0.000 0.000 0.283 25 T C -0.666 174.002 174.700 -0.053 0.000 0.992 25 T CA -0.219 61.849 62.100 -0.052 0.000 0.954 25 T CB 1.345 70.181 68.868 -0.053 0.000 0.934 25 T HN 0.412 nan 8.240 nan 0.000 0.440 26 V N 5.724 125.612 119.914 -0.043 0.000 2.455 26 V HA 0.409 4.529 4.120 0.000 0.000 0.273 26 V C 0.052 176.121 176.094 -0.041 0.000 1.045 26 V CA -0.288 61.988 62.300 -0.040 0.000 0.976 26 V CB 0.293 32.099 31.823 -0.028 0.000 0.993 26 V HN 0.744 nan 8.190 nan 0.000 0.475 27 I N 4.471 125.012 120.570 -0.048 0.000 2.545 27 I HA 0.485 4.655 4.170 0.000 0.000 0.292 27 I C -0.187 175.907 176.117 -0.038 0.000 1.040 27 I CA -0.438 60.833 61.300 -0.049 0.000 1.068 27 I CB 2.133 40.090 38.000 -0.071 0.000 1.251 27 I HN 0.580 nan 8.210 nan 0.000 0.424 28 E N 6.913 127.095 120.200 -0.030 0.000 2.185 28 E HA 0.439 4.789 4.350 0.000 0.000 0.261 28 E C -1.880 174.706 176.600 -0.024 0.000 0.879 28 E CA -0.550 55.837 56.400 -0.021 0.000 0.756 28 E CB 1.998 31.689 29.700 -0.016 0.000 1.152 28 E HN 0.391 nan 8.360 nan 0.000 0.416 29 V N 4.554 124.460 119.914 -0.013 0.000 2.304 29 V HA 0.259 4.379 4.120 0.000 0.000 0.278 29 V C 0.258 176.344 176.094 -0.012 0.000 1.018 29 V CA -0.678 61.612 62.300 -0.016 0.000 0.814 29 V CB 1.082 32.913 31.823 0.012 0.000 1.021 29 V HN 0.669 nan 8.190 nan 0.000 0.440 30 E N 4.070 124.258 120.200 -0.020 0.000 2.392 30 E HA 0.492 4.842 4.350 0.000 0.000 0.307 30 E C 0.700 177.294 176.600 -0.009 0.000 1.505 30 E CA 0.146 56.540 56.400 -0.011 0.000 1.716 30 E CB 0.512 30.208 29.700 -0.007 0.000 1.450 30 E HN 0.986 nan 8.360 nan 0.000 0.484 31 A N 2.831 125.644 122.820 -0.011 0.000 1.638 31 A HA -0.222 4.098 4.320 0.000 0.000 0.352 31 A C -0.425 177.160 177.584 0.003 0.000 0.754 31 A CA 0.405 52.437 52.037 -0.008 0.000 0.472 31 A CB -1.200 17.799 19.000 -0.003 0.000 2.090 31 A HN 0.654 nan 8.150 nan 0.000 0.281 32 N N 2.061 120.763 118.700 0.002 0.000 2.469 32 N HA 0.580 5.320 4.740 0.000 0.000 0.253 32 N C -0.055 175.494 175.510 0.065 0.000 0.970 32 N CA -0.719 52.357 53.050 0.042 0.000 0.940 32 N CB 1.182 39.698 38.487 0.048 0.000 1.128 32 N HN 0.804 nan 8.380 nan 0.000 0.503 33 R N 1.331 121.883 120.500 0.088 0.000 2.459 33 R HA 0.437 4.777 4.340 0.000 0.000 0.281 33 R C -0.077 176.302 176.300 0.131 0.000 1.050 33 R CA -0.821 55.334 56.100 0.093 0.000 1.055 33 R CB 0.108 30.456 30.300 0.081 0.000 1.045 33 R HN 0.414 nan 8.270 nan 0.000 0.495 34 V N 0.928 120.912 119.914 0.117 0.000 2.999 34 V HA 0.110 4.230 4.120 0.000 0.000 0.307 34 V C 0.334 176.496 176.094 0.114 0.000 1.084 34 V CA 0.550 62.925 62.300 0.125 0.000 1.155 34 V CB 0.583 32.468 31.823 0.102 0.000 0.975 34 V HN 0.899 nan 8.190 nan 0.000 0.490 35 T N 3.433 118.043 114.554 0.094 0.000 3.018 35 T HA 0.213 4.563 4.350 0.000 0.000 0.246 35 T C 0.339 174.980 174.700 -0.100 0.000 1.026 35 T CA 0.803 62.886 62.100 -0.029 0.000 1.081 35 T CB -0.208 68.618 68.868 -0.069 0.000 0.970 35 T HN 1.044 nan 8.240 nan 0.000 0.475 36 Q N 0.017 119.823 119.800 0.010 0.000 2.468 36 Q HA 0.568 4.908 4.340 0.000 0.000 0.263 36 Q C -2.196 173.833 176.000 0.049 0.000 0.979 36 Q CA -0.817 54.998 55.803 0.019 0.000 0.932 36 Q CB 1.573 30.324 28.738 0.021 0.000 1.462 36 Q HN -0.021 nan 8.270 nan 0.000 0.403 37 V N 3.147 123.085 119.914 0.040 0.000 2.328 37 V HA 0.417 4.537 4.120 0.000 0.000 0.278 37 V C -0.396 175.697 176.094 -0.001 0.000 1.021 37 V CA -0.354 61.967 62.300 0.035 0.000 0.838 37 V CB 1.109 32.958 31.823 0.044 0.000 0.999 37 V HN 0.767 nan 8.190 nan 0.000 0.447 38 K N 2.439 122.816 120.400 -0.038 0.000 2.203 38 K HA 0.796 5.116 4.320 0.000 0.000 0.251 38 K C -0.909 175.602 176.600 -0.148 0.000 0.944 38 K CA -0.763 55.458 56.287 -0.111 0.000 0.829 38 K CB 2.776 35.163 32.500 -0.188 0.000 1.125 38 K HN 0.449 nan 8.250 nan 0.000 0.430 39 D N 1.161 121.482 120.400 -0.132 0.000 2.636 39 D HA 0.251 4.891 4.640 0.000 0.000 0.236 39 D C 0.463 176.691 176.300 -0.120 0.000 1.176 39 D CA -0.714 53.228 54.000 -0.098 0.000 1.081 39 D CB 0.690 41.462 40.800 -0.046 0.000 1.213 39 D HN 0.458 nan 8.370 nan 0.000 0.633 40 L N 0.700 121.888 121.223 -0.059 0.000 2.599 40 L HA 0.341 4.681 4.340 0.000 0.000 0.230 40 L C 1.678 178.523 176.870 -0.041 0.000 1.141 40 L CA 0.499 55.314 54.840 -0.041 0.000 0.877 40 L CB -0.741 41.313 42.059 -0.008 0.000 1.009 40 L HN 0.387 nan 8.230 nan 0.000 0.447 41 A N -0.373 122.418 122.820 -0.049 0.000 1.835 41 A HA 0.012 4.332 4.320 0.000 0.000 0.213 41 A C 0.871 178.426 177.584 -0.049 0.000 1.210 41 A CA 0.679 52.694 52.037 -0.038 0.000 0.605 41 A CB -0.363 18.619 19.000 -0.030 0.000 0.860 41 A HN 0.415 nan 8.150 nan 0.000 0.447 42 N N 0.379 119.036 118.700 -0.071 0.000 2.422 42 N HA 0.400 5.140 4.740 0.000 0.000 0.266 42 N C -0.059 175.372 175.510 -0.133 0.000 1.007 42 N CA 0.040 53.042 53.050 -0.079 0.000 0.941 42 N CB 1.254 39.701 38.487 -0.067 0.000 1.115 42 N HN 0.427 nan 8.380 nan 0.000 0.492 43 D N 1.662 122.005 120.400 -0.094 0.000 4.510 43 D HA -0.187 4.453 4.640 0.000 0.000 0.134 43 D C 0.044 176.305 176.300 -0.064 0.000 0.756 43 D CA 1.990 55.936 54.000 -0.090 0.000 1.077 43 D CB -1.000 39.684 40.800 -0.193 0.000 0.597 43 D HN 0.715 nan 8.370 nan 0.000 0.579 44 G N 0.457 109.203 108.800 -0.090 0.000 5.473 44 G HA2 0.446 4.406 3.960 0.000 0.000 0.206 44 G HA3 0.446 4.406 3.960 0.000 0.000 0.206 44 G C -0.727 174.237 174.900 0.106 0.000 0.904 44 G CA 0.581 45.685 45.100 0.007 0.000 0.697 44 G HN 0.771 nan 8.290 nan 0.000 0.279 45 Y N -1.862 118.444 120.300 0.011 0.000 2.764 45 Y HA 0.797 5.347 4.550 0.000 0.000 0.331 45 Y C -0.815 175.095 175.900 0.017 0.000 1.280 45 Y CA -1.843 56.265 58.100 0.013 0.000 1.065 45 Y CB 0.999 39.467 38.460 0.013 0.000 1.319 45 Y HN -0.020 nan 8.280 nan 0.000 0.453 46 R N 1.550 122.226 120.500 0.294 0.000 2.338 46 R HA 0.878 5.218 4.340 0.000 0.000 0.317 46 R C -1.074 175.415 176.300 0.316 0.000 0.968 46 R CA -0.492 55.715 56.100 0.179 0.000 0.849 46 R CB 1.534 31.898 30.300 0.107 0.000 1.128 46 R HN 0.997 nan 8.270 nan 0.000 0.448 47 A N 3.036 125.992 122.820 0.227 0.000 2.483 47 A HA 0.531 4.851 4.320 0.000 0.000 0.294 47 A C -1.733 175.959 177.584 0.179 0.000 1.077 47 A CA -0.693 51.502 52.037 0.264 0.000 0.633 47 A CB 1.427 20.703 19.000 0.460 0.000 1.318 47 A HN 0.672 nan 8.150 nan 0.000 0.455 48 I N 0.990 121.684 120.570 0.207 0.000 2.605 48 I HA 0.275 4.445 4.170 0.000 0.000 0.276 48 I C -0.228 176.029 176.117 0.234 0.000 1.161 48 I CA -0.085 61.323 61.300 0.180 0.000 1.064 48 I CB 0.984 39.071 38.000 0.145 0.000 1.238 48 I HN 0.940 nan 8.210 nan 0.000 0.487 49 Q N 5.652 125.571 119.800 0.199 0.000 2.349 49 Q HA 0.346 4.686 4.340 0.000 0.000 0.287 49 Q C -1.256 174.900 176.000 0.260 0.000 1.044 49 Q CA 0.217 56.151 55.803 0.219 0.000 0.918 49 Q CB 1.040 29.888 28.738 0.183 0.000 1.242 49 Q HN 0.561 nan 8.270 nan 0.000 0.405 50 V N 0.003 120.123 119.914 0.343 0.000 3.012 50 V HA 0.667 4.787 4.120 0.000 0.000 0.307 50 V C -0.779 175.588 176.094 0.454 0.000 1.166 50 V CA -0.914 61.600 62.300 0.356 0.000 0.974 50 V CB 2.239 34.286 31.823 0.374 0.000 1.040 50 V HN 0.762 nan 8.190 nan 0.000 0.428 51 T N 2.101 116.869 114.554 0.357 0.000 2.879 51 T HA 0.588 4.938 4.350 0.000 0.000 0.290 51 T C 0.433 175.260 174.700 0.211 0.000 0.993 51 T CA 0.132 62.473 62.100 0.401 0.000 0.975 51 T CB 1.971 71.076 68.868 0.395 0.000 0.981 51 T HN 0.940 nan 8.240 nan 0.000 0.439 52 T N 1.682 116.314 114.554 0.130 0.000 3.111 52 T HA 0.292 4.642 4.350 0.000 0.000 0.236 52 T C 1.465 176.181 174.700 0.025 0.000 0.984 52 T CA 0.373 62.476 62.100 0.005 0.000 1.195 52 T CB -0.237 68.540 68.868 -0.152 0.000 0.929 52 T HN 0.656 nan 8.240 nan 0.000 0.431 53 G N 1.073 109.903 108.800 0.050 0.000 2.485 53 G HA2 0.569 4.529 3.960 0.000 0.000 0.260 53 G HA3 0.569 4.529 3.960 0.000 0.000 0.260 53 G C -0.591 174.342 174.900 0.055 0.000 1.459 53 G CA -0.039 45.091 45.100 0.051 0.000 1.060 53 G HN 0.607 nan 8.290 nan 0.000 0.546 54 A N -0.861 121.987 122.820 0.046 0.000 2.342 54 A HA 0.744 5.064 4.320 0.000 0.000 0.323 54 A C -0.190 177.415 177.584 0.035 0.000 1.125 54 A CA -0.587 51.465 52.037 0.026 0.000 0.785 54 A CB 1.785 20.791 19.000 0.010 0.000 1.221 54 A HN 0.425 nan 8.150 nan 0.000 0.463 55 K N 1.150 121.560 120.400 0.016 0.000 2.395 55 K HA 0.402 4.722 4.320 0.000 0.000 0.247 55 K C -0.953 175.649 176.600 0.003 0.000 0.973 55 K CA -0.581 55.721 56.287 0.024 0.000 0.828 55 K CB 1.791 34.314 32.500 0.038 0.000 1.272 55 K HN 0.794 nan 8.250 nan 0.000 0.439 56 K N 1.147 121.555 120.400 0.013 0.000 2.276 56 K HA 0.250 4.570 4.320 0.000 0.000 0.283 56 K C 0.711 177.313 176.600 0.005 0.000 1.044 56 K CA -0.177 56.114 56.287 0.007 0.000 0.944 56 K CB 1.113 33.621 32.500 0.013 0.000 1.012 56 K HN 0.609 nan 8.250 nan 0.000 0.472 57 A N 3.196 126.014 122.820 -0.003 0.000 2.259 57 A HA -0.127 4.193 4.320 0.000 0.000 0.212 57 A C 0.869 178.460 177.584 0.011 0.000 1.178 57 A CA 1.004 53.040 52.037 -0.000 0.000 0.734 57 A CB -0.336 18.660 19.000 -0.006 0.000 0.774 57 A HN 0.714 nan 8.150 nan 0.000 0.481 58 N N -0.940 117.767 118.700 0.012 0.000 2.282 58 N HA 0.050 4.790 4.740 0.000 0.000 0.185 58 N C 1.095 176.616 175.510 0.018 0.000 1.099 58 N CA 0.223 53.281 53.050 0.014 0.000 0.878 58 N CB 0.182 38.676 38.487 0.011 0.000 0.993 58 N HN 0.321 nan 8.380 nan 0.000 0.481 59 R N 0.181 120.694 120.500 0.022 0.000 2.509 59 R HA 0.226 4.566 4.340 0.000 0.000 0.297 59 R C -0.316 176.005 176.300 0.035 0.000 0.951 59 R CA -0.071 56.044 56.100 0.025 0.000 1.103 59 R CB 0.750 31.065 30.300 0.024 0.000 1.283 59 R HN -0.046 nan 8.270 nan 0.000 0.534 60 V N 3.686 123.626 119.914 0.044 0.000 2.368 60 V HA 0.125 4.245 4.120 0.000 0.000 0.266 60 V C 0.359 176.496 176.094 0.072 0.000 1.045 60 V CA -0.191 62.151 62.300 0.070 0.000 0.899 60 V CB 0.961 32.834 31.823 0.083 0.000 1.006 60 V HN 0.396 nan 8.190 nan 0.000 0.470 61 T N 3.716 118.309 114.554 0.065 0.000 2.855 61 T HA 0.150 4.500 4.350 0.000 0.000 0.314 61 T C 1.162 175.900 174.700 0.063 0.000 1.077 61 T CA -0.198 61.932 62.100 0.049 0.000 1.095 61 T CB 0.693 69.579 68.868 0.029 0.000 0.987 61 T HN 0.614 nan 8.240 nan 0.000 0.546 62 K N 1.640 122.068 120.400 0.046 0.000 2.044 62 K HA -0.025 4.295 4.320 0.000 0.000 0.210 62 K C -0.624 176.004 176.600 0.048 0.000 1.049 62 K CA 1.639 57.955 56.287 0.048 0.000 0.927 62 K CB -1.452 31.067 32.500 0.031 0.000 0.713 62 K HN 0.549 nan 8.250 nan 0.000 0.443 63 P HA -0.110 nan 4.420 nan 0.000 0.220 63 P C 0.607 177.909 177.300 0.004 0.000 1.148 63 P CA 1.160 64.260 63.100 0.000 0.000 0.803 63 P CB 0.183 31.868 31.700 -0.024 0.000 0.782 64 E N -0.356 119.874 120.200 0.051 0.000 2.021 64 E HA -0.033 4.317 4.350 0.000 0.000 0.189 64 E C 2.128 178.885 176.600 0.261 0.000 0.980 64 E CA 0.933 57.402 56.400 0.114 0.000 0.803 64 E CB -0.528 29.267 29.700 0.157 0.000 0.766 64 E HN 0.073 nan 8.360 nan 0.000 0.449 65 A N 0.996 123.995 122.820 0.299 0.000 2.019 65 A HA -0.092 4.228 4.320 0.000 0.000 0.219 65 A C 2.273 180.085 177.584 0.379 0.000 1.164 65 A CA 1.627 53.917 52.037 0.422 0.000 0.644 65 A CB -0.802 18.323 19.000 0.208 0.000 0.805 65 A HN 0.353 nan 8.150 nan 0.000 0.449 66 G N -1.945 106.965 108.800 0.183 0.000 2.511 66 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 66 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 66 G C 1.350 176.279 174.900 0.048 0.000 1.133 66 G CA 0.994 46.160 45.100 0.109 0.000 0.792 66 G HN 0.689 nan 8.290 nan 0.000 0.539 67 H N 0.422 119.364 119.070 -0.213 0.000 2.543 67 H HA 0.027 4.583 4.556 0.000 0.000 0.286 67 H C 0.152 175.122 175.328 -0.598 0.000 1.037 67 H CA -0.261 55.515 56.048 -0.453 0.000 1.250 67 H CB -0.354 29.026 29.762 -0.638 0.000 1.373 67 H HN 0.326 nan 8.280 nan 0.000 0.580 68 F N -0.767 119.177 119.950 -0.011 0.000 2.578 68 F HA 0.495 5.022 4.527 0.000 0.000 0.314 68 F C 0.968 176.755 175.800 -0.022 0.000 1.225 68 F CA 0.230 58.196 58.000 -0.057 0.000 1.215 68 F CB 0.416 39.404 39.000 -0.021 0.000 1.448 68 F HN 0.213 nan 8.300 nan 0.000 0.548 69 A N 0.248 123.097 122.820 0.048 0.000 1.853 69 A HA 0.150 4.470 4.320 0.000 0.000 0.204 69 A C 2.018 179.610 177.584 0.014 0.000 1.724 69 A CA -0.077 51.987 52.037 0.045 0.000 1.105 69 A CB 0.183 19.207 19.000 0.040 0.000 1.101 69 A HN 0.281 nan 8.150 nan 0.000 0.495 70 K N 0.292 120.682 120.400 -0.016 0.000 2.097 70 K HA 0.123 4.443 4.320 0.000 0.000 0.206 70 K C 1.012 177.601 176.600 -0.018 0.000 1.049 70 K CA 1.100 57.376 56.287 -0.019 0.000 0.933 70 K CB -0.119 32.364 32.500 -0.027 0.000 0.717 70 K HN 0.512 nan 8.250 nan 0.000 0.442 71 A N 0.330 123.130 122.820 -0.034 0.000 2.312 71 A HA 0.596 4.916 4.320 0.000 0.000 0.310 71 A C 0.117 177.730 177.584 0.048 0.000 1.139 71 A CA -0.384 51.652 52.037 -0.001 0.000 0.886 71 A CB 0.541 19.527 19.000 -0.023 0.000 1.350 71 A HN 0.223 nan 8.150 nan 0.000 0.479 72 G N -1.248 107.587 108.800 0.059 0.000 2.630 72 G HA2 0.433 4.393 3.960 0.000 0.000 0.236 72 G HA3 0.433 4.393 3.960 0.000 0.000 0.236 72 G C -0.108 174.869 174.900 0.128 0.000 1.248 72 G CA 0.323 45.464 45.100 0.069 0.000 0.844 72 G HN 1.322 nan 8.290 nan 0.000 0.588 73 V N 0.254 120.218 119.914 0.083 0.000 2.612 73 V HA 0.757 4.877 4.120 0.000 0.000 0.301 73 V C 0.227 176.241 176.094 -0.133 0.000 1.046 73 V CA -0.419 61.902 62.300 0.035 0.000 0.946 73 V CB 1.729 33.570 31.823 0.030 0.000 1.003 73 V HN 0.989 nan 8.190 nan 0.000 0.459 74 E N 4.165 124.115 120.200 -0.417 0.000 3.460 74 E HA 0.385 4.735 4.350 0.000 0.000 0.136 74 E C 0.317 176.640 176.600 -0.463 0.000 0.957 74 E CA 0.558 56.764 56.400 -0.322 0.000 1.564 74 E CB 0.303 29.925 29.700 -0.131 0.000 1.067 74 E HN 1.420 nan 8.360 nan 0.000 0.356 75 A N 0.478 122.788 122.820 -0.849 0.000 5.328 75 A HA -0.066 4.254 4.320 0.000 0.000 0.346 75 A C 1.121 178.556 177.584 -0.249 0.000 1.675 75 A CA 1.837 53.514 52.037 -0.600 0.000 0.717 75 A CB -1.883 16.973 19.000 -0.241 0.000 1.467 75 A HN 1.582 nan 8.150 nan 0.000 0.409 76 G N -3.196 105.581 108.800 -0.039 0.000 3.209 76 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 76 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 76 G C 0.201 175.236 174.900 0.225 0.000 1.065 76 G CA 0.854 46.018 45.100 0.106 0.000 0.812 76 G HN 1.473 nan 8.290 nan 0.000 0.573 77 R N 0.697 121.347 120.500 0.250 0.000 2.365 77 R HA -0.256 4.084 4.340 0.000 0.000 0.230 77 R C 1.814 178.290 176.300 0.292 0.000 1.047 77 R CA 3.177 59.475 56.100 0.331 0.000 0.825 77 R CB -0.436 30.156 30.300 0.487 0.000 0.972 77 R HN 1.920 nan 8.270 nan 0.000 0.396 78 G N -2.708 106.281 108.800 0.315 0.000 2.578 78 G HA2 0.473 4.433 3.960 0.000 0.000 0.302 78 G HA3 0.473 4.433 3.960 0.000 0.000 0.302 78 G C -1.898 172.751 174.900 -0.417 0.000 1.243 78 G CA -0.864 44.054 45.100 -0.302 0.000 0.843 78 G HN 0.002 nan 8.290 nan 0.000 0.486 79 L N 0.631 121.390 121.223 -0.773 0.000 2.349 79 L HA 0.601 4.941 4.340 0.000 0.000 0.278 79 L C -0.773 175.787 176.870 -0.516 0.000 0.996 79 L CA -0.632 54.018 54.840 -0.315 0.000 0.825 79 L CB 0.825 42.801 42.059 -0.137 0.000 1.243 79 L HN 0.593 nan 8.230 nan 0.000 0.412 80 W N 1.407 122.730 121.300 0.038 0.000 2.958 80 W HA 0.633 5.293 4.660 0.000 0.000 0.339 80 W C -0.215 176.249 176.519 -0.093 0.000 1.174 80 W CA -0.488 56.821 57.345 -0.061 0.000 1.064 80 W CB 2.497 31.905 29.460 -0.087 0.000 1.471 80 W HN 0.488 nan 8.180 nan 0.000 0.599 81 E N 0.444 120.617 120.200 -0.045 0.000 2.343 81 E HA 0.451 4.801 4.350 0.000 0.000 0.278 81 E C -2.163 174.197 176.600 -0.399 0.000 0.910 81 E CA -0.472 55.877 56.400 -0.084 0.000 0.757 81 E CB 2.021 31.722 29.700 0.002 0.000 1.218 81 E HN 0.199 nan 8.360 nan 0.000 0.435 82 F N 2.776 122.803 119.950 0.128 0.000 2.539 82 F HA 0.442 4.969 4.527 0.000 0.000 0.328 82 F C 0.248 176.099 175.800 0.084 0.000 1.148 82 F CA -0.986 57.068 58.000 0.089 0.000 0.940 82 F CB 1.354 40.397 39.000 0.071 0.000 1.194 82 F HN 0.192 nan 8.300 nan 0.000 0.438 83 R N 3.223 123.845 120.500 0.202 0.000 2.643 83 R HA 0.535 4.875 4.340 0.000 0.000 0.270 83 R C -0.746 175.645 176.300 0.150 0.000 1.061 83 R CA -0.423 55.769 56.100 0.154 0.000 1.107 83 R CB 0.553 30.891 30.300 0.063 0.000 0.999 83 R HN 0.635 nan 8.270 nan 0.000 0.460 84 L N -1.413 119.884 121.223 0.125 0.000 2.341 84 L HA 0.788 5.128 4.340 0.000 0.000 0.267 84 L C -0.254 176.650 176.870 0.058 0.000 1.009 84 L CA -1.017 53.869 54.840 0.078 0.000 0.819 84 L CB 1.968 44.061 42.059 0.058 0.000 1.323 84 L HN 0.551 nan 8.230 nan 0.000 0.425 85 A N 0.950 123.790 122.820 0.033 0.000 2.644 85 A HA 0.613 4.933 4.320 0.000 0.000 0.343 85 A C 0.211 177.800 177.584 0.009 0.000 1.324 85 A CA -0.267 51.784 52.037 0.025 0.000 0.846 85 A CB -0.458 18.555 19.000 0.022 0.000 1.128 85 A HN 0.934 nan 8.150 nan 0.000 0.484 86 E N 0.230 120.435 120.200 0.008 0.000 2.971 86 E HA -0.206 4.144 4.350 0.000 0.000 0.278 86 E C 0.574 177.163 176.600 -0.020 0.000 1.009 86 E CA 0.894 57.291 56.400 -0.004 0.000 0.862 86 E CB -1.483 28.216 29.700 -0.002 0.000 1.436 86 E HN 0.958 nan 8.360 nan 0.000 0.434 87 G N 1.151 109.936 108.800 -0.025 0.000 2.588 87 G HA2 0.418 4.378 3.960 0.000 0.000 0.312 87 G HA3 0.418 4.378 3.960 0.000 0.000 0.312 87 G C -0.290 174.570 174.900 -0.066 0.000 1.257 87 G CA -0.504 44.567 45.100 -0.049 0.000 0.994 87 G HN 0.012 nan 8.290 nan 0.000 0.498 88 E N 1.199 121.342 120.200 -0.095 0.000 2.342 88 E HA 0.467 4.817 4.350 0.000 0.000 0.257 88 E C -0.420 176.058 176.600 -0.203 0.000 1.150 88 E CA -0.096 56.227 56.400 -0.129 0.000 0.926 88 E CB 1.381 30.995 29.700 -0.144 0.000 1.074 88 E HN 0.520 nan 8.360 nan 0.000 0.449 89 E N 0.375 120.441 120.200 -0.224 0.000 2.381 89 E HA 0.176 4.526 4.350 0.000 0.000 0.286 89 E C -1.418 175.063 176.600 -0.199 0.000 0.960 89 E CA -0.533 55.697 56.400 -0.284 0.000 0.793 89 E CB 0.990 30.612 29.700 -0.130 0.000 1.225 89 E HN 0.200 nan 8.360 nan 0.000 0.420 90 F N 1.046 120.998 119.950 0.004 0.000 2.572 90 F HA 0.000 4.527 4.527 0.000 0.000 0.370 90 F C 2.009 177.814 175.800 0.008 0.000 1.103 90 F CA 0.306 58.308 58.000 0.004 0.000 1.286 90 F CB 0.491 39.492 39.000 0.002 0.000 1.105 90 F HN 0.420 nan 8.300 nan 0.000 0.583 91 T N 2.370 117.047 114.554 0.204 0.000 3.227 91 T HA 0.053 4.403 4.350 0.000 0.000 0.257 91 T C 0.224 174.977 174.700 0.088 0.000 1.162 91 T CA 0.218 62.383 62.100 0.108 0.000 1.051 91 T CB -0.607 68.304 68.868 0.071 0.000 0.953 91 T HN 0.317 nan 8.240 nan 0.000 0.535 92 V N 0.205 120.189 119.914 0.117 0.000 2.850 92 V HA 0.746 4.866 4.120 0.000 0.000 0.315 92 V C 0.810 176.962 176.094 0.096 0.000 1.064 92 V CA -0.744 61.602 62.300 0.076 0.000 0.979 92 V CB 1.515 33.361 31.823 0.037 0.000 1.039 92 V HN 0.289 nan 8.190 nan 0.000 0.452 93 G N 3.065 111.912 108.800 0.077 0.000 2.326 93 G HA2 -0.025 3.935 3.960 0.000 0.000 0.286 93 G HA3 -0.025 3.935 3.960 0.000 0.000 0.286 93 G C 0.340 175.290 174.900 0.083 0.000 0.927 93 G CA 0.397 45.547 45.100 0.083 0.000 1.553 93 G HN 0.871 nan 8.290 nan 0.000 0.415 94 Q N 2.392 122.252 119.800 0.100 0.000 2.242 94 Q HA 0.145 4.485 4.340 0.000 0.000 0.246 94 Q C 0.638 176.676 176.000 0.065 0.000 0.883 94 Q CA -0.391 55.479 55.803 0.111 0.000 0.984 94 Q CB -0.146 28.688 28.738 0.160 0.000 1.096 94 Q HN 0.510 nan 8.270 nan 0.000 0.452 95 S N 0.957 116.687 115.700 0.051 0.000 4.620 95 S HA -0.173 4.297 4.470 0.000 0.000 0.552 95 S C -0.042 174.563 174.600 0.007 0.000 0.994 95 S CA 0.653 58.871 58.200 0.030 0.000 0.991 95 S CB -0.350 62.864 63.200 0.024 0.000 1.522 95 S HN 0.404 nan 8.310 nan 0.000 0.402 96 I N 2.980 123.542 120.570 -0.013 0.000 2.378 96 I HA 0.316 4.486 4.170 0.000 0.000 0.291 96 I C 0.599 176.685 176.117 -0.052 0.000 0.992 96 I CA -0.486 60.785 61.300 -0.048 0.000 1.154 96 I CB 1.825 39.771 38.000 -0.091 0.000 1.315 96 I HN 0.398 nan 8.210 nan 0.000 0.448 97 S N 3.160 118.830 115.700 -0.050 0.000 2.686 97 S HA 0.139 4.609 4.470 0.000 0.000 0.270 97 S C 1.261 175.829 174.600 -0.052 0.000 1.194 97 S CA -0.713 57.465 58.200 -0.036 0.000 0.990 97 S CB 1.807 64.994 63.200 -0.021 0.000 1.029 97 S HN 0.633 nan 8.310 nan 0.000 0.560 98 V N 0.012 119.925 119.914 -0.001 0.000 3.305 98 V HA -0.097 4.023 4.120 0.000 0.000 0.269 98 V C 1.783 177.893 176.094 0.027 0.000 1.157 98 V CA 1.667 64.006 62.300 0.064 0.000 1.157 98 V CB -1.620 30.293 31.823 0.151 0.000 0.772 98 V HN 0.970 nan 8.190 nan 0.000 0.498 99 E N 0.706 120.894 120.200 -0.019 0.000 2.217 99 E HA -0.360 3.990 4.350 0.000 0.000 0.219 99 E C 2.126 178.672 176.600 -0.090 0.000 1.070 99 E CA 2.249 58.627 56.400 -0.037 0.000 0.889 99 E CB -0.881 28.789 29.700 -0.049 0.000 0.768 99 E HN 0.504 nan 8.360 nan 0.000 0.465 100 L N 0.644 121.737 121.223 -0.216 0.000 2.058 100 L HA -0.219 4.121 4.340 0.000 0.000 0.226 100 L C 1.650 178.306 176.870 -0.356 0.000 1.089 100 L CA 2.022 56.628 54.840 -0.391 0.000 0.799 100 L CB -0.887 40.743 42.059 -0.715 0.000 0.900 100 L HN 0.240 nan 8.230 nan 0.000 0.442 101 F N 0.015 119.933 119.950 -0.054 0.000 2.798 101 F HA 0.133 4.660 4.527 0.000 0.000 0.324 101 F C 1.635 177.415 175.800 -0.034 0.000 1.210 101 F CA -0.152 57.821 58.000 -0.045 0.000 1.379 101 F CB -0.908 38.064 39.000 -0.046 0.000 1.368 101 F HN 0.134 nan 8.300 nan 0.000 0.565 102 A N 0.677 123.534 122.820 0.062 0.000 2.279 102 A HA -0.179 4.141 4.320 0.000 0.000 0.190 102 A C 2.084 179.698 177.584 0.051 0.000 1.210 102 A CA 1.609 53.670 52.037 0.041 0.000 0.768 102 A CB -0.648 18.354 19.000 0.003 0.000 0.887 102 A HN 0.334 nan 8.150 nan 0.000 0.530 103 D N -0.314 120.104 120.400 0.030 0.000 2.384 103 D HA -0.002 4.638 4.640 0.000 0.000 0.222 103 D C 0.339 176.665 176.300 0.044 0.000 0.976 103 D CA 0.318 54.335 54.000 0.028 0.000 0.915 103 D CB -0.453 40.355 40.800 0.014 0.000 0.896 103 D HN 0.063 nan 8.370 nan 0.000 0.523 104 V N 1.817 121.777 119.914 0.077 0.000 2.425 104 V HA -0.062 4.058 4.120 0.000 0.000 0.276 104 V C 1.356 177.504 176.094 0.090 0.000 1.017 104 V CA 0.743 63.111 62.300 0.113 0.000 1.062 104 V CB 0.557 32.520 31.823 0.233 0.000 0.997 104 V HN 0.025 nan 8.190 nan 0.000 0.476 105 K N 3.400 123.828 120.400 0.047 0.000 2.402 105 K HA 0.197 4.517 4.320 0.000 0.000 0.204 105 K C 0.783 177.381 176.600 -0.003 0.000 1.056 105 K CA -0.356 55.938 56.287 0.012 0.000 1.069 105 K CB 0.872 33.376 32.500 0.007 0.000 0.888 105 K HN 0.408 nan 8.250 nan 0.000 0.546 106 K N 0.855 121.263 120.400 0.014 0.000 2.118 106 K HA 0.167 4.487 4.320 0.000 0.000 0.204 106 K C -0.019 176.568 176.600 -0.022 0.000 1.049 106 K CA 0.184 56.474 56.287 0.005 0.000 1.016 106 K CB 0.101 32.618 32.500 0.027 0.000 1.204 106 K HN -0.173 nan 8.250 nan 0.000 0.456 107 V N 1.745 121.655 119.914 -0.008 0.000 3.222 107 V HA -0.170 3.950 4.120 0.000 0.000 0.463 107 V C -0.146 175.929 176.094 -0.033 0.000 0.682 107 V CA 0.205 62.474 62.300 -0.052 0.000 2.001 107 V CB -0.382 31.336 31.823 -0.175 0.000 2.466 107 V HN 0.579 nan 8.190 nan 0.000 0.496 108 D N 2.642 123.042 120.400 -0.000 0.000 2.113 108 D HA 0.155 4.795 4.640 0.000 0.000 0.206 108 D C 1.023 177.319 176.300 -0.006 0.000 0.979 108 D CA 2.027 56.032 54.000 0.009 0.000 0.862 108 D CB 0.179 41.002 40.800 0.038 0.000 1.013 108 D HN 1.033 nan 8.370 nan 0.000 0.455 109 V N 1.278 121.193 119.914 0.002 0.000 5.149 109 V HA -0.172 3.948 4.120 0.000 0.000 0.365 109 V C -0.417 175.680 176.094 0.005 0.000 0.607 109 V CA 0.068 62.362 62.300 -0.009 0.000 1.433 109 V CB -2.089 29.709 31.823 -0.042 0.000 1.723 109 V HN 0.146 nan 8.190 nan 0.000 0.491 110 T N 3.034 117.604 114.554 0.026 0.000 2.851 110 T HA 0.611 4.961 4.350 0.000 0.000 0.298 110 T C 0.676 175.389 174.700 0.021 0.000 0.977 110 T CA 0.420 62.534 62.100 0.025 0.000 1.126 110 T CB 1.727 70.618 68.868 0.038 0.000 0.916 110 T HN 1.203 nan 8.240 nan 0.000 0.529 111 G N 1.698 110.505 108.800 0.012 0.000 2.574 111 G HA2 0.533 4.493 3.960 0.000 0.000 0.299 111 G HA3 0.533 4.493 3.960 0.000 0.000 0.299 111 G C 0.452 175.359 174.900 0.013 0.000 1.298 111 G CA -0.702 44.406 45.100 0.013 0.000 0.952 111 G HN 0.577 nan 8.290 nan 0.000 0.477 112 T N 0.036 114.601 114.554 0.019 0.000 3.269 112 T HA 0.350 4.700 4.350 0.000 0.000 0.216 112 T C 0.946 175.643 174.700 -0.006 0.000 1.111 112 T CA 1.417 63.524 62.100 0.012 0.000 2.053 112 T CB -0.345 68.536 68.868 0.021 0.000 1.224 112 T HN 0.966 nan 8.240 nan 0.000 0.352 113 S N -1.025 114.669 115.700 -0.011 0.000 2.660 113 S HA 0.324 4.794 4.470 0.000 0.000 0.264 113 S C -1.974 172.609 174.600 -0.028 0.000 1.131 113 S CA -0.975 57.210 58.200 -0.026 0.000 0.846 113 S CB 0.299 63.475 63.200 -0.041 0.000 1.151 113 S HN 0.602 nan 8.310 nan 0.000 0.486 114 K N 0.367 120.743 120.400 -0.040 0.000 2.168 114 K HA 0.557 4.877 4.320 0.000 0.000 0.258 114 K C 0.538 177.110 176.600 -0.047 0.000 1.010 114 K CA -0.178 56.085 56.287 -0.040 0.000 0.929 114 K CB 0.185 32.656 32.500 -0.049 0.000 0.998 114 K HN 0.628 nan 8.250 nan 0.000 0.479 115 G N 2.020 110.799 108.800 -0.035 0.000 4.464 115 G HA2 0.036 3.996 3.960 0.000 0.000 0.297 115 G HA3 0.036 3.996 3.960 0.000 0.000 0.297 115 G C 0.469 175.349 174.900 -0.034 0.000 1.342 115 G CA -0.589 44.492 45.100 -0.033 0.000 1.335 115 G HN 0.452 nan 8.290 nan 0.000 0.609 116 K N 0.977 121.328 120.400 -0.082 0.000 2.057 116 K HA 0.054 4.374 4.320 0.000 0.000 0.207 116 K C 1.660 178.179 176.600 -0.135 0.000 1.049 116 K CA 0.887 57.108 56.287 -0.110 0.000 0.931 116 K CB -0.546 31.814 32.500 -0.232 0.000 0.714 116 K HN 0.758 nan 8.250 nan 0.000 0.440 117 G N 0.644 109.321 108.800 -0.205 0.000 2.855 117 G HA2 -0.271 3.689 3.960 0.000 0.000 0.352 117 G HA3 -0.271 3.689 3.960 0.000 0.000 0.352 117 G C 0.558 175.202 174.900 -0.428 0.000 1.415 117 G CA 0.574 45.593 45.100 -0.135 0.000 0.871 117 G HN 0.379 nan 8.290 nan 0.000 0.543 118 F N -2.957 116.974 119.950 -0.032 0.000 2.595 118 F HA -0.087 4.440 4.527 0.000 0.000 0.649 118 F C 2.378 178.155 175.800 -0.038 0.000 0.488 118 F CA 3.807 61.791 58.000 -0.027 0.000 0.669 118 F CB -1.387 37.599 39.000 -0.022 0.000 1.591 118 F HN 2.813 nan 8.300 nan 0.000 0.257 119 A N 0.431 122.599 122.820 -1.087 0.000 1.397 119 A HA 0.291 4.611 4.320 0.000 0.000 0.299 119 A C 2.196 179.736 177.584 -0.075 0.000 2.079 119 A CA 2.516 54.169 52.037 -0.640 0.000 1.087 119 A CB -2.403 16.416 19.000 -0.301 0.000 1.467 119 A HN 3.336 nan 8.150 nan 0.000 0.719 120 G N -1.382 107.527 108.800 0.182 0.000 2.967 120 G HA2 0.277 4.237 3.960 0.000 0.000 0.684 120 G HA3 0.277 4.237 3.960 0.000 0.000 0.684 120 G C 0.294 175.252 174.900 0.098 0.000 1.596 120 G CA 0.714 45.944 45.100 0.216 0.000 1.102 120 G HN 2.408 nan 8.290 nan 0.000 0.596 121 T N 0.075 114.692 114.554 0.105 0.000 2.652 121 T HA 0.508 4.858 4.350 0.000 0.000 0.319 121 T C 1.970 176.709 174.700 0.066 0.000 1.029 121 T CA 1.103 63.238 62.100 0.059 0.000 0.990 121 T CB 0.899 69.854 68.868 0.145 0.000 1.098 121 T HN 2.158 nan 8.240 nan 0.000 0.520 122 V N -0.889 119.071 119.914 0.076 0.000 0.614 122 V HA -0.370 3.750 4.120 0.000 0.000 0.092 122 V C 2.074 178.183 176.094 0.025 0.000 1.640 122 V CA 2.260 64.624 62.300 0.106 0.000 3.331 122 V CB -1.697 30.201 31.823 0.126 0.000 0.607 122 V HN 1.001 nan 8.190 nan 0.000 0.622 123 K N -0.032 120.375 120.400 0.012 0.000 2.209 123 K HA -0.143 4.177 4.320 0.000 0.000 0.204 123 K C 2.150 178.650 176.600 -0.166 0.000 1.048 123 K CA 1.908 58.172 56.287 -0.039 0.000 0.940 123 K CB -0.006 32.505 32.500 0.018 0.000 0.729 123 K HN 0.588 nan 8.250 nan 0.000 0.451 124 R N -0.745 119.610 120.500 -0.242 0.000 2.036 124 R HA -0.038 4.302 4.340 0.000 0.000 0.216 124 R C 0.976 176.958 176.300 -0.529 0.000 1.241 124 R CA 1.350 57.141 56.100 -0.516 0.000 0.964 124 R CB -0.287 29.631 30.300 -0.636 0.000 0.828 124 R HN 0.224 nan 8.270 nan 0.000 0.468 125 W N 1.266 122.377 121.300 -0.314 0.000 3.400 125 W HA 0.282 4.942 4.660 0.000 0.000 0.347 125 W C -0.378 175.972 176.519 -0.281 0.000 1.218 125 W CA -0.329 56.752 57.345 -0.440 0.000 1.837 125 W CB -0.152 28.768 29.460 -0.900 0.000 1.067 125 W HN 0.463 nan 8.180 nan 0.000 0.701 126 N N 0.160 118.904 118.700 0.072 0.000 2.738 126 N HA -0.222 4.518 4.740 0.000 0.000 0.249 126 N C -0.783 174.998 175.510 0.451 0.000 1.047 126 N CA 0.014 53.188 53.050 0.206 0.000 0.707 126 N CB -1.423 37.179 38.487 0.193 0.000 0.937 126 N HN 0.190 nan 8.380 nan 0.000 0.545 127 F N 1.073 121.098 119.950 0.125 0.000 2.410 127 F HA 0.306 4.833 4.527 0.000 0.000 0.349 127 F C 1.362 177.210 175.800 0.081 0.000 1.117 127 F CA -1.327 56.736 58.000 0.107 0.000 1.104 127 F CB 0.736 39.810 39.000 0.124 0.000 1.122 127 F HN -0.138 nan 8.300 nan 0.000 0.483 128 R N 1.974 122.584 120.500 0.182 0.000 2.640 128 R HA 0.045 4.385 4.340 0.000 0.000 0.270 128 R C -0.120 176.245 176.300 0.109 0.000 1.024 128 R CA 0.027 56.190 56.100 0.105 0.000 1.085 128 R CB -0.066 30.256 30.300 0.036 0.000 0.963 128 R HN 0.524 nan 8.270 nan 0.000 0.426 129 T N 3.831 118.447 114.554 0.104 0.000 2.888 129 T HA 0.010 4.360 4.350 0.000 0.000 0.301 129 T C 0.760 175.505 174.700 0.074 0.000 1.001 129 T CA -0.222 61.943 62.100 0.108 0.000 1.147 129 T CB 0.498 69.433 68.868 0.111 0.000 0.931 129 T HN 0.338 nan 8.240 nan 0.000 0.541 130 Q N 2.191 122.028 119.800 0.063 0.000 2.539 130 Q HA 0.019 4.359 4.340 0.000 0.000 0.268 130 Q C 0.426 176.440 176.000 0.024 0.000 1.109 130 Q CA -0.350 55.465 55.803 0.020 0.000 0.968 130 Q CB 0.306 29.037 28.738 -0.012 0.000 1.309 130 Q HN 0.705 nan 8.270 nan 0.000 0.497 131 D N -0.108 120.301 120.400 0.014 0.000 2.548 131 D HA -0.059 4.581 4.640 0.000 0.000 0.231 131 D C 0.137 176.443 176.300 0.010 0.000 1.142 131 D CA 0.512 54.535 54.000 0.037 0.000 0.866 131 D CB 0.652 41.490 40.800 0.064 0.000 1.190 131 D HN 0.593 nan 8.370 nan 0.000 0.469 132 A N 1.919 124.774 122.820 0.057 0.000 1.984 132 A HA 0.056 4.376 4.320 0.000 0.000 0.214 132 A C 1.392 178.997 177.584 0.035 0.000 1.173 132 A CA 1.087 53.189 52.037 0.108 0.000 0.673 132 A CB 0.083 19.179 19.000 0.159 0.000 0.830 132 A HN 0.627 nan 8.150 nan 0.000 0.453 133 T N -2.565 111.985 114.554 -0.007 0.000 2.644 133 T HA 0.473 4.823 4.350 0.000 0.000 0.253 133 T C -0.852 173.825 174.700 -0.038 0.000 0.910 133 T CA -0.247 61.799 62.100 -0.089 0.000 1.066 133 T CB 0.296 69.021 68.868 -0.238 0.000 1.484 133 T HN 0.405 nan 8.240 nan 0.000 0.560 134 H N 0.213 119.283 119.070 -0.001 0.000 2.794 134 H HA -0.192 4.364 4.556 0.000 0.000 0.324 134 H C 1.044 176.363 175.328 -0.016 0.000 1.037 134 H CA 1.321 57.365 56.048 -0.007 0.000 1.062 134 H CB -1.584 28.172 29.762 -0.009 0.000 1.622 134 H HN 1.254 nan 8.280 nan 0.000 0.371 135 G N 2.371 111.209 108.800 0.064 0.000 2.675 135 G HA2 -0.441 3.519 3.960 0.000 0.000 0.312 135 G HA3 -0.441 3.519 3.960 0.000 0.000 0.312 135 G C 0.221 175.121 174.900 -0.000 0.000 1.186 135 G CA 1.419 46.537 45.100 0.030 0.000 0.965 135 G HN 1.302 nan 8.290 nan 0.000 0.548 136 N N -0.693 117.996 118.700 -0.018 0.000 2.724 136 N HA -0.009 4.731 4.740 0.000 0.000 0.288 136 N C -0.630 174.831 175.510 -0.081 0.000 1.645 136 N CA 1.262 54.263 53.050 -0.082 0.000 1.260 136 N CB -0.433 37.960 38.487 -0.157 0.000 0.937 136 N HN 1.108 nan 8.380 nan 0.000 0.486 137 S N 4.704 120.365 115.700 -0.065 0.000 2.498 137 S HA 0.421 4.891 4.470 0.000 0.000 0.324 137 S C -0.018 174.572 174.600 -0.017 0.000 1.071 137 S CA -0.732 57.454 58.200 -0.023 0.000 1.113 137 S CB 0.942 64.140 63.200 -0.004 0.000 0.976 137 S HN 0.618 nan 8.310 nan 0.000 0.462 138 L N 1.343 122.591 121.223 0.042 0.000 3.742 138 L HA -0.176 4.164 4.340 0.000 0.000 0.431 138 L C -0.125 176.797 176.870 0.087 0.000 1.220 138 L CA 0.643 55.548 54.840 0.109 0.000 0.863 138 L CB -3.439 38.664 42.059 0.073 0.000 1.751 138 L HN 0.644 nan 8.230 nan 0.000 0.922 139 S N -1.234 114.453 115.700 -0.022 0.000 2.488 139 S HA 0.452 4.922 4.470 0.000 0.000 0.151 139 S C 0.785 175.302 174.600 -0.139 0.000 1.401 139 S CA -0.745 57.441 58.200 -0.024 0.000 1.221 139 S CB 0.613 63.788 63.200 -0.042 0.000 1.407 139 S HN 0.511 nan 8.310 nan 0.000 0.406 140 H N 1.520 120.614 119.070 0.041 0.000 2.274 140 H HA 0.235 4.791 4.556 0.000 0.000 0.271 140 H C 1.203 176.567 175.328 0.061 0.000 0.945 140 H CA -0.193 55.882 56.048 0.044 0.000 1.200 140 H CB 0.414 30.198 29.762 0.035 0.000 1.456 140 H HN 0.267 nan 8.280 nan 0.000 0.536 141 R N 2.047 122.690 120.500 0.239 0.000 2.334 141 R HA 0.147 4.487 4.340 0.000 0.000 0.216 141 R C 0.736 177.137 176.300 0.168 0.000 0.905 141 R CA -0.002 56.200 56.100 0.170 0.000 1.064 141 R CB 0.501 30.873 30.300 0.121 0.000 1.046 141 R HN 0.057 nan 8.270 nan 0.000 0.508 142 V N -0.866 119.142 119.914 0.157 0.000 3.003 142 V HA 0.201 4.321 4.120 0.000 0.000 0.305 142 V C -1.582 174.612 176.094 0.168 0.000 1.078 142 V CA -1.443 60.943 62.300 0.145 0.000 1.083 142 V CB 1.008 32.898 31.823 0.110 0.000 1.039 142 V HN -0.119 nan 8.190 nan 0.000 0.481 143 P HA 0.230 nan 4.420 nan 0.000 0.206 143 P C 0.642 178.007 177.300 0.107 0.000 1.209 143 P CA 1.549 64.781 63.100 0.221 0.000 0.923 143 P CB -0.489 31.351 31.700 0.233 0.000 0.761 144 G N -0.833 108.016 108.800 0.082 0.000 3.402 144 G HA2 0.123 4.083 3.960 0.000 0.000 0.686 144 G HA3 0.123 4.083 3.960 0.000 0.000 0.686 144 G C -0.249 174.666 174.900 0.025 0.000 0.983 144 G CA -0.332 44.793 45.100 0.042 0.000 0.821 144 G HN 0.463 nan 8.290 nan 0.000 0.500 145 S N -0.326 115.388 115.700 0.024 0.000 3.385 145 S HA -0.184 4.286 4.470 0.000 0.000 0.613 145 S C 1.169 175.789 174.600 0.034 0.000 0.653 145 S CA 1.225 59.436 58.200 0.019 0.000 1.401 145 S CB -1.137 62.063 63.200 0.001 0.000 1.031 145 S HN 2.189 nan 8.310 nan 0.000 0.883 146 I N 2.156 122.751 120.570 0.043 0.000 3.976 146 I HA 0.636 4.806 4.170 0.000 0.000 0.337 146 I C 0.961 177.115 176.117 0.062 0.000 1.359 146 I CA 0.329 61.664 61.300 0.057 0.000 1.098 146 I CB 0.283 38.316 38.000 0.057 0.000 1.027 146 I HN 0.658 nan 8.210 nan 0.000 0.394 147 G N 1.257 110.089 108.800 0.052 0.000 2.635 147 G HA2 0.325 4.285 3.960 0.000 0.000 0.194 147 G HA3 0.325 4.285 3.960 0.000 0.000 0.194 147 G C -0.455 174.474 174.900 0.049 0.000 1.198 147 G CA 0.521 45.661 45.100 0.066 0.000 0.972 147 G HN 0.176 nan 8.290 nan 0.000 0.520 148 Q N -0.816 119.007 119.800 0.038 0.000 2.006 148 Q HA 0.325 4.665 4.340 0.000 0.000 0.158 148 Q C -0.095 175.912 176.000 0.011 0.000 0.530 148 Q CA 0.439 56.258 55.803 0.026 0.000 0.784 148 Q CB 0.786 29.546 28.738 0.037 0.000 1.031 148 Q HN 0.718 nan 8.270 nan 0.000 0.368 149 N N -0.539 118.165 118.700 0.006 0.000 3.217 149 N HA 0.080 4.820 4.740 0.000 0.000 0.236 149 N C -0.188 175.316 175.510 -0.009 0.000 1.136 149 N CA 0.816 53.864 53.050 -0.003 0.000 0.997 149 N CB 1.239 39.726 38.487 0.000 0.000 1.658 149 N HN 0.327 nan 8.380 nan 0.000 0.527 150 Q N 0.667 120.458 119.800 -0.015 0.000 1.988 150 Q HA -0.372 3.968 4.340 0.000 0.000 0.259 150 Q C 0.844 176.830 176.000 -0.024 0.000 2.663 150 Q CA 3.836 59.628 55.803 -0.018 0.000 0.512 150 Q CB -1.956 26.776 28.738 -0.011 0.000 0.796 150 Q HN 0.814 nan 8.270 nan 0.000 0.588 151 T N 1.562 116.106 114.554 -0.016 0.000 2.564 151 T HA -0.214 4.136 4.350 0.000 0.000 0.264 151 T C -0.872 173.806 174.700 -0.037 0.000 1.100 151 T CA 2.474 64.565 62.100 -0.015 0.000 1.171 151 T CB -1.287 67.583 68.868 0.003 0.000 0.863 151 T HN 0.583 nan 8.240 nan 0.000 0.430 152 P HA 0.072 nan 4.420 nan 0.000 0.211 152 P C 1.205 178.428 177.300 -0.128 0.000 1.179 152 P CA 1.658 64.679 63.100 -0.132 0.000 0.910 152 P CB -0.482 31.126 31.700 -0.154 0.000 0.785 153 G N -0.100 108.645 108.800 -0.092 0.000 2.179 153 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 153 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 153 G C -0.096 174.742 174.900 -0.102 0.000 1.010 153 G CA 0.692 45.746 45.100 -0.077 0.000 0.736 153 G HN 0.704 nan 8.290 nan 0.000 0.513 154 K N -2.418 117.894 120.400 -0.146 0.000 2.598 154 K HA 0.609 4.929 4.320 0.000 0.000 0.271 154 K C -0.770 175.706 176.600 -0.207 0.000 0.947 154 K CA -1.222 54.962 56.287 -0.172 0.000 0.854 154 K CB 1.344 33.715 32.500 -0.215 0.000 1.401 154 K HN 0.300 nan 8.250 nan 0.000 0.415 155 V N 2.707 122.547 119.914 -0.124 0.000 2.498 155 V HA 0.291 4.411 4.120 0.000 0.000 0.279 155 V C -0.050 176.001 176.094 -0.073 0.000 1.048 155 V CA -0.429 61.835 62.300 -0.060 0.000 0.967 155 V CB -0.069 31.757 31.823 0.005 0.000 0.988 155 V HN 0.571 nan 8.190 nan 0.000 0.473 156 F N 3.482 123.421 119.950 -0.017 0.000 2.553 156 F HA 0.140 4.667 4.527 0.000 0.000 0.356 156 F C 1.269 177.055 175.800 -0.023 0.000 1.142 156 F CA 0.069 58.056 58.000 -0.021 0.000 1.322 156 F CB 0.408 39.391 39.000 -0.029 0.000 1.126 156 F HN 0.313 nan 8.300 nan 0.000 0.599 157 K N 2.145 122.658 120.400 0.189 0.000 2.419 157 K HA 0.188 4.508 4.320 0.000 0.000 0.282 157 K C 0.758 177.414 176.600 0.093 0.000 1.056 157 K CA 0.851 57.203 56.287 0.108 0.000 1.035 157 K CB -0.143 32.408 32.500 0.085 0.000 0.921 157 K HN 0.932 nan 8.250 nan 0.000 0.472 158 G N 2.615 111.441 108.800 0.043 0.000 2.143 158 G HA2 -0.175 3.785 3.960 0.000 0.000 0.175 158 G HA3 -0.175 3.785 3.960 0.000 0.000 0.175 158 G C 0.054 174.898 174.900 -0.093 0.000 1.004 158 G CA -0.487 44.602 45.100 -0.020 0.000 0.671 158 G HN 0.417 nan 8.290 nan 0.000 0.512 159 K N 0.922 121.292 120.400 -0.049 0.000 2.270 159 K HA 0.265 4.585 4.320 0.000 0.000 0.276 159 K C 0.699 177.152 176.600 -0.245 0.000 1.023 159 K CA -0.175 56.050 56.287 -0.103 0.000 0.955 159 K CB 0.517 33.020 32.500 0.006 0.000 0.975 159 K HN 0.332 nan 8.250 nan 0.000 0.471 160 K N 4.084 124.200 120.400 -0.473 0.000 2.349 160 K HA 0.152 4.472 4.320 0.000 0.000 0.288 160 K C 0.276 176.747 176.600 -0.215 0.000 1.058 160 K CA 0.261 55.993 56.287 -0.924 0.000 0.953 160 K CB 0.241 31.826 32.500 -1.525 0.000 0.997 160 K HN 0.525 nan 8.250 nan 0.000 0.477 161 M N 0.411 120.064 119.600 0.089 0.000 3.572 161 M HA 0.328 4.808 4.480 0.000 0.000 0.379 161 M C -0.926 175.491 176.300 0.195 0.000 1.514 161 M CA -0.629 54.768 55.300 0.162 0.000 0.671 161 M CB 0.726 33.390 32.600 0.107 0.000 3.041 161 M HN 0.603 nan 8.290 nan 0.000 0.465 162 A N 0.175 123.126 122.820 0.218 0.000 2.476 162 A HA 0.303 4.623 4.320 0.000 0.000 0.685 162 A C 0.470 178.109 177.584 0.092 0.000 0.352 162 A CA 0.717 52.827 52.037 0.121 0.000 0.377 162 A CB -1.620 17.455 19.000 0.125 0.000 3.923 162 A HN 2.818 nan 8.150 nan 0.000 0.549 163 G N 0.207 109.024 108.800 0.029 0.000 2.760 163 G HA2 0.582 4.542 3.960 0.000 0.000 0.540 163 G HA3 0.582 4.542 3.960 0.000 0.000 0.540 163 G C -0.424 174.428 174.900 -0.080 0.000 1.476 163 G CA 0.567 45.673 45.100 0.009 0.000 0.949 163 G HN 2.599 nan 8.290 nan 0.000 0.633 164 Q N 0.416 120.162 119.800 -0.090 0.000 2.536 164 Q HA -0.100 4.240 4.340 0.000 0.000 0.188 164 Q C 0.652 176.517 176.000 -0.225 0.000 1.314 164 Q CA 1.922 57.634 55.803 -0.152 0.000 0.725 164 Q CB -0.507 28.185 28.738 -0.078 0.000 0.843 164 Q HN 1.479 nan 8.270 nan 0.000 0.315 165 M N 2.173 121.559 119.600 -0.357 0.000 2.471 165 M HA 0.783 5.263 4.480 0.000 0.000 0.309 165 M C 0.666 176.796 176.300 -0.283 0.000 1.186 165 M CA 0.272 55.361 55.300 -0.353 0.000 1.008 165 M CB 1.472 33.803 32.600 -0.448 0.000 1.551 165 M HN 0.793 nan 8.290 nan 0.000 0.477 166 G N 1.988 110.652 108.800 -0.226 0.000 2.880 166 G HA2 -0.233 3.727 3.960 0.000 0.000 0.617 166 G HA3 -0.233 3.727 3.960 0.000 0.000 0.617 166 G C -0.246 174.583 174.900 -0.118 0.000 1.493 166 G CA 0.070 45.074 45.100 -0.160 0.000 0.916 166 G HN 1.777 nan 8.290 nan 0.000 0.553 167 N N -1.083 117.568 118.700 -0.082 0.000 2.858 167 N HA -0.113 4.627 4.740 0.000 0.000 0.247 167 N C 0.622 176.102 175.510 -0.050 0.000 1.092 167 N CA 2.352 55.368 53.050 -0.056 0.000 0.675 167 N CB -0.941 37.513 38.487 -0.055 0.000 0.959 167 N HN 1.089 nan 8.380 nan 0.000 0.558 168 E N -0.259 119.912 120.200 -0.048 0.000 3.419 168 E HA 0.573 4.923 4.350 0.000 0.000 0.273 168 E C 1.178 177.763 176.600 -0.024 0.000 0.962 168 E CA -0.136 56.239 56.400 -0.041 0.000 1.015 168 E CB 0.624 30.291 29.700 -0.055 0.000 2.979 168 E HN 0.281 nan 8.360 nan 0.000 0.568 169 R N -0.474 120.012 120.500 -0.023 0.000 4.282 169 R HA 0.269 4.609 4.340 0.000 0.000 0.093 169 R C -1.026 175.267 176.300 -0.011 0.000 0.657 169 R CA 0.492 56.586 56.100 -0.009 0.000 0.538 169 R CB 0.205 30.502 30.300 -0.006 0.000 0.704 169 R HN 0.512 nan 8.270 nan 0.000 0.349 170 V N 1.518 121.426 119.914 -0.011 0.000 3.789 170 V HA -0.220 3.900 4.120 0.000 0.000 0.536 170 V C 0.029 176.120 176.094 -0.005 0.000 0.683 170 V CA 1.033 63.327 62.300 -0.010 0.000 2.096 170 V CB -1.984 29.828 31.823 -0.019 0.000 2.492 170 V HN 0.871 nan 8.190 nan 0.000 0.519 171 T N 1.374 115.928 114.554 -0.000 0.000 2.994 171 T HA 0.770 5.120 4.350 0.000 0.000 0.322 171 T C 0.587 175.285 174.700 -0.004 0.000 1.199 171 T CA 0.214 62.316 62.100 0.003 0.000 0.945 171 T CB 1.549 70.424 68.868 0.011 0.000 1.754 171 T HN 1.870 nan 8.240 nan 0.000 0.571 172 V N 0.286 120.197 119.914 -0.005 0.000 3.486 172 V HA 0.233 4.353 4.120 0.000 0.000 0.335 172 V C 0.682 176.771 176.094 -0.009 0.000 1.506 172 V CA -0.612 61.681 62.300 -0.011 0.000 1.206 172 V CB -0.752 31.060 31.823 -0.018 0.000 1.049 172 V HN 0.898 nan 8.190 nan 0.000 0.502 173 Q N 0.761 120.560 119.800 -0.002 0.000 1.922 173 Q HA -0.379 3.961 4.340 0.000 0.000 0.422 173 Q C 1.648 177.645 176.000 -0.005 0.000 0.813 173 Q CA 1.900 57.703 55.803 0.001 0.000 0.816 173 Q CB -1.543 27.196 28.738 0.002 0.000 3.720 173 Q HN 0.498 nan 8.270 nan 0.000 0.796 174 S N 1.069 116.766 115.700 -0.005 0.000 2.493 174 S HA -0.067 4.403 4.470 0.000 0.000 0.243 174 S C 1.553 176.143 174.600 -0.016 0.000 0.991 174 S CA 0.806 59.002 58.200 -0.007 0.000 0.957 174 S CB -0.391 62.807 63.200 -0.004 0.000 0.756 174 S HN 0.317 nan 8.310 nan 0.000 0.521 175 L N 0.631 121.841 121.223 -0.023 0.000 5.421 175 L HA -0.326 4.014 4.340 0.000 0.000 0.053 175 L C 0.260 177.107 176.870 -0.037 0.000 2.015 175 L CA 1.809 56.629 54.840 -0.034 0.000 1.926 175 L CB -0.114 41.916 42.059 -0.047 0.000 2.448 175 L HN 0.380 nan 8.230 nan 0.000 0.856 176 D N -1.811 118.558 120.400 -0.051 0.000 2.383 176 D HA 0.256 4.896 4.640 0.000 0.000 0.186 176 D C -1.020 175.240 176.300 -0.068 0.000 1.030 176 D CA 0.271 54.241 54.000 -0.050 0.000 0.880 176 D CB 0.603 41.380 40.800 -0.038 0.000 3.531 176 D HN 0.444 nan 8.370 nan 0.000 0.473 177 V N 0.911 120.782 119.914 -0.072 0.000 2.837 177 V HA 0.815 4.935 4.120 0.000 0.000 0.310 177 V C 0.435 176.496 176.094 -0.054 0.000 1.059 177 V CA -0.307 61.942 62.300 -0.085 0.000 1.004 177 V CB 1.549 33.304 31.823 -0.115 0.000 1.045 177 V HN 0.399 nan 8.190 nan 0.000 0.465 178 V N 1.904 121.787 119.914 -0.053 0.000 3.054 178 V HA 0.387 4.507 4.120 0.000 0.000 0.227 178 V C 0.943 177.022 176.094 -0.024 0.000 1.252 178 V CA 0.358 62.636 62.300 -0.035 0.000 1.279 178 V CB 0.273 32.073 31.823 -0.038 0.000 1.118 178 V HN 0.929 nan 8.190 nan 0.000 0.504 179 R N -0.522 119.961 120.500 -0.028 0.000 2.854 179 R HA 0.790 5.130 4.340 0.000 0.000 0.271 179 R C -1.662 174.630 176.300 -0.014 0.000 0.996 179 R CA -0.493 55.599 56.100 -0.014 0.000 0.961 179 R CB 2.679 32.972 30.300 -0.011 0.000 1.182 179 R HN 0.112 nan 8.270 nan 0.000 0.479 180 V N 0.860 120.778 119.914 0.006 0.000 2.841 180 V HA 0.388 4.508 4.120 0.000 0.000 0.310 180 V C -1.219 174.889 176.094 0.023 0.000 1.090 180 V CA -0.880 61.435 62.300 0.024 0.000 0.930 180 V CB 2.435 34.298 31.823 0.067 0.000 1.014 180 V HN 0.750 nan 8.190 nan 0.000 0.425 181 D N 2.954 123.368 120.400 0.023 0.000 2.381 181 D HA 0.336 4.976 4.640 0.000 0.000 0.245 181 D C 0.550 176.860 176.300 0.016 0.000 1.297 181 D CA -0.239 53.771 54.000 0.016 0.000 0.931 181 D CB 1.876 42.680 40.800 0.008 0.000 1.334 181 D HN 0.681 nan 8.370 nan 0.000 0.535 182 A N 1.334 124.164 122.820 0.017 0.000 2.263 182 A HA -0.054 4.266 4.320 0.000 0.000 0.205 182 A C 1.409 178.996 177.584 0.006 0.000 1.226 182 A CA 0.891 52.934 52.037 0.011 0.000 0.810 182 A CB 0.058 19.061 19.000 0.006 0.000 0.784 182 A HN 0.223 nan 8.150 nan 0.000 0.486 183 E N 0.080 120.284 120.200 0.006 0.000 2.216 183 E HA 0.013 4.363 4.350 0.000 0.000 0.192 183 E C 0.991 177.593 176.600 0.003 0.000 0.973 183 E CA 1.004 57.407 56.400 0.004 0.000 0.851 183 E CB 0.078 29.781 29.700 0.004 0.000 0.804 183 E HN 0.763 nan 8.360 nan 0.000 0.477 184 R N 0.355 120.857 120.500 0.004 0.000 2.647 184 R HA 0.345 4.685 4.340 0.000 0.000 0.295 184 R C -0.752 175.549 176.300 0.002 0.000 1.267 184 R CA -0.692 55.409 56.100 0.002 0.000 1.386 184 R CB -0.491 29.810 30.300 0.001 0.000 1.309 184 R HN -0.204 nan 8.270 nan 0.000 0.692 185 N N 0.978 119.680 118.700 0.003 0.000 2.686 185 N HA -0.201 4.539 4.740 0.000 0.000 0.261 185 N C -1.330 174.180 175.510 0.001 0.000 1.001 185 N CA 0.943 53.995 53.050 0.003 0.000 0.764 185 N CB -0.490 37.996 38.487 -0.001 0.000 0.898 185 N HN 0.407 nan 8.380 nan 0.000 0.544 186 L N 0.762 121.988 121.223 0.004 0.000 2.441 186 L HA 0.490 4.830 4.340 0.000 0.000 0.270 186 L C -0.596 176.269 176.870 -0.008 0.000 0.973 186 L CA -0.670 54.166 54.840 -0.006 0.000 0.842 186 L CB 1.726 43.780 42.059 -0.008 0.000 1.239 186 L HN 0.243 nan 8.230 nan 0.000 0.406 187 L N 4.646 125.849 121.223 -0.032 0.000 2.334 187 L HA 0.689 5.029 4.340 0.000 0.000 0.275 187 L C -1.361 175.458 176.870 -0.085 0.000 1.036 187 L CA -0.221 54.575 54.840 -0.074 0.000 0.807 187 L CB 1.490 43.451 42.059 -0.163 0.000 1.231 187 L HN 0.461 nan 8.230 nan 0.000 0.438 188 L N 5.474 126.643 121.223 -0.090 0.000 2.376 188 L HA 0.592 4.932 4.340 0.000 0.000 0.275 188 L C -1.140 175.671 176.870 -0.098 0.000 0.987 188 L CA -0.982 53.810 54.840 -0.080 0.000 0.828 188 L CB 1.984 44.010 42.059 -0.054 0.000 1.249 188 L HN 0.491 nan 8.230 nan 0.000 0.409 189 V N 0.866 120.722 119.914 -0.097 0.000 2.444 189 V HA 0.416 4.536 4.120 0.000 0.000 0.294 189 V C -0.139 175.911 176.094 -0.074 0.000 1.022 189 V CA -1.085 61.157 62.300 -0.097 0.000 0.850 189 V CB 1.409 33.164 31.823 -0.113 0.000 0.992 189 V HN 0.752 nan 8.190 nan 0.000 0.426 190 K N 3.950 124.311 120.400 -0.066 0.000 2.412 190 K HA 0.586 4.906 4.320 0.000 0.000 0.284 190 K C 0.492 177.060 176.600 -0.053 0.000 1.046 190 K CA 1.189 57.441 56.287 -0.058 0.000 0.999 190 K CB -0.046 32.423 32.500 -0.052 0.000 0.941 190 K HN 1.711 nan 8.250 nan 0.000 0.474 191 G N 2.033 110.801 108.800 -0.053 0.000 2.318 191 G HA2 0.220 4.180 3.960 0.000 0.000 0.367 191 G HA3 0.220 4.180 3.960 0.000 0.000 0.367 191 G C -1.444 173.430 174.900 -0.044 0.000 1.260 191 G CA -0.544 44.529 45.100 -0.045 0.000 1.055 191 G HN 0.863 nan 8.290 nan 0.000 0.484 192 A N -0.869 121.929 122.820 -0.038 0.000 2.317 192 A HA 0.974 5.294 4.320 0.000 0.000 0.327 192 A C 0.177 177.741 177.584 -0.033 0.000 1.178 192 A CA 0.150 52.167 52.037 -0.035 0.000 0.817 192 A CB 1.424 20.406 19.000 -0.030 0.000 1.189 192 A HN 2.382 nan 8.150 nan 0.000 0.489 193 V N 1.539 121.433 119.914 -0.033 0.000 2.789 193 V HA 0.753 4.873 4.120 0.000 0.000 0.311 193 V C -2.318 173.761 176.094 -0.025 0.000 1.073 193 V CA -1.884 60.398 62.300 -0.030 0.000 0.921 193 V CB 1.517 33.319 31.823 -0.035 0.000 1.009 193 V HN 0.805 nan 8.190 nan 0.000 0.426 194 P HA 0.062 nan 4.420 nan 0.000 0.268 194 P C 0.972 178.262 177.300 -0.016 0.000 1.530 194 P CA 1.485 64.573 63.100 -0.020 0.000 1.123 194 P CB -0.513 31.177 31.700 -0.017 0.000 1.061 195 G N -0.705 108.088 108.800 -0.012 0.000 2.566 195 G HA2 0.065 4.025 3.960 0.000 0.000 0.308 195 G HA3 0.065 4.025 3.960 0.000 0.000 0.308 195 G C -0.304 174.591 174.900 -0.008 0.000 1.317 195 G CA 0.418 45.514 45.100 -0.005 0.000 0.930 195 G HN 0.956 nan 8.290 nan 0.000 0.547 196 A N -1.858 120.960 122.820 -0.003 0.000 2.768 196 A HA 0.728 5.048 4.320 0.000 0.000 0.298 196 A C 0.407 177.991 177.584 -0.000 0.000 1.159 196 A CA 0.990 53.025 52.037 -0.004 0.000 0.783 196 A CB 0.203 19.201 19.000 -0.004 0.000 1.333 196 A HN 2.326 nan 8.150 nan 0.000 0.412 197 T N 1.277 115.829 114.554 -0.004 0.000 2.473 197 T HA 0.037 4.387 4.350 0.000 0.000 0.503 197 T C 1.507 176.209 174.700 0.003 0.000 0.806 197 T CA 2.371 64.470 62.100 -0.003 0.000 2.696 197 T CB -1.151 67.715 68.868 -0.003 0.000 1.618 197 T HN 2.473 nan 8.240 nan 0.000 0.428 198 G N 0.914 109.718 108.800 0.006 0.000 3.134 198 G HA2 -0.010 3.950 3.960 0.000 0.000 0.195 198 G HA3 -0.010 3.950 3.960 0.000 0.000 0.195 198 G C 0.342 175.256 174.900 0.023 0.000 1.054 198 G CA 0.198 45.306 45.100 0.014 0.000 0.828 198 G HN 1.637 nan 8.290 nan 0.000 0.462 199 S N 1.521 117.236 115.700 0.024 0.000 2.573 199 S HA 0.436 4.906 4.470 0.000 0.000 0.277 199 S C -0.193 174.430 174.600 0.039 0.000 1.346 199 S CA 0.252 58.475 58.200 0.039 0.000 1.034 199 S CB 1.041 64.260 63.200 0.032 0.000 0.879 199 S HN 0.268 nan 8.310 nan 0.000 0.528 200 D N 1.337 121.779 120.400 0.070 0.000 2.372 200 D HA 0.419 5.059 4.640 0.000 0.000 0.243 200 D C -0.224 176.095 176.300 0.032 0.000 1.121 200 D CA 0.058 54.088 54.000 0.050 0.000 0.898 200 D CB 0.506 41.384 40.800 0.129 0.000 1.202 200 D HN 0.514 nan 8.370 nan 0.000 0.428 201 L N 1.586 122.800 121.223 -0.015 0.000 2.410 201 L HA 0.420 4.760 4.340 0.000 0.000 0.270 201 L C -0.603 176.265 176.870 -0.004 0.000 0.983 201 L CA -1.028 53.809 54.840 -0.004 0.000 0.822 201 L CB 1.649 43.698 42.059 -0.017 0.000 1.285 201 L HN 0.120 nan 8.230 nan 0.000 0.409 202 I N 3.637 124.232 120.570 0.041 0.000 2.287 202 I HA 0.217 4.387 4.170 0.000 0.000 0.290 202 I C 0.095 176.289 176.117 0.127 0.000 1.069 202 I CA -0.161 61.205 61.300 0.110 0.000 1.237 202 I CB 1.353 39.419 38.000 0.110 0.000 1.418 202 I HN 0.238 nan 8.210 nan 0.000 0.481 203 V N 7.228 127.218 119.914 0.127 0.000 2.439 203 V HA 0.590 4.710 4.120 0.000 0.000 0.282 203 V C -0.416 175.786 176.094 0.180 0.000 1.039 203 V CA -0.221 62.120 62.300 0.067 0.000 0.913 203 V CB 1.331 33.096 31.823 -0.095 0.000 0.983 203 V HN 0.716 nan 8.190 nan 0.000 0.460 204 K N 7.663 128.154 120.400 0.153 0.000 2.513 204 K HA 0.533 4.853 4.320 0.000 0.000 0.251 204 K C -3.027 173.674 176.600 0.169 0.000 0.939 204 K CA -2.122 54.291 56.287 0.211 0.000 0.793 204 K CB 2.776 35.399 32.500 0.205 0.000 1.241 204 K HN 0.444 nan 8.250 nan 0.000 0.431 205 P HA -0.102 nan 4.420 nan 0.000 0.261 205 P C -0.525 176.826 177.300 0.085 0.000 1.165 205 P CA 0.236 63.431 63.100 0.159 0.000 0.759 205 P CB 0.235 32.023 31.700 0.146 0.000 0.772 206 A N 4.033 126.885 122.820 0.054 0.000 2.531 206 A HA 0.115 4.435 4.320 0.000 0.000 0.236 206 A C 1.587 179.191 177.584 0.033 0.000 1.062 206 A CA -0.228 51.829 52.037 0.034 0.000 0.760 206 A CB -0.168 18.843 19.000 0.017 0.000 0.995 206 A HN 0.407 nan 8.150 nan 0.000 0.501 207 V N 2.819 122.751 119.914 0.030 0.000 2.302 207 V HA -0.124 3.996 4.120 0.000 0.000 0.243 207 V C 2.383 178.489 176.094 0.018 0.000 1.036 207 V CA 2.092 64.408 62.300 0.026 0.000 1.020 207 V CB -0.917 30.921 31.823 0.025 0.000 0.657 207 V HN 0.909 nan 8.190 nan 0.000 0.453 208 K N 0.439 120.848 120.400 0.015 0.000 2.009 208 K HA 0.178 4.498 4.320 0.000 0.000 0.210 208 K C 0.702 177.308 176.600 0.010 0.000 1.049 208 K CA 1.281 57.575 56.287 0.011 0.000 0.929 208 K CB -0.429 32.076 32.500 0.008 0.000 0.714 208 K HN 0.730 nan 8.250 nan 0.000 0.440 209 A N 0.000 122.826 122.820 0.010 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.043 52.037 0.009 0.000 0.836 209 A CB 0.000 19.005 19.000 0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486