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 3i22_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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 I N -0.808 119.689 120.570 -0.121 0.000 3.488 2 I HA 0.942 5.112 4.170 0.000 0.000 0.259 2 I C 0.250 176.194 176.117 -0.288 0.000 1.247 2 I CA -0.534 60.675 61.300 -0.151 0.000 0.812 2 I CB 0.636 38.523 38.000 -0.188 0.000 1.672 2 I HN 0.635 nan 8.210 nan 0.000 0.819 3 G N 1.059 109.460 108.800 -0.665 0.000 2.569 3 G HA2 0.629 4.589 3.960 0.000 0.000 0.300 3 G HA3 0.629 4.589 3.960 0.000 0.000 0.300 3 G C -1.163 172.732 174.900 -1.675 0.000 1.269 3 G CA -0.634 43.940 45.100 -0.877 0.000 0.959 3 G HN 0.358 nan 8.290 nan 0.000 0.478 4 L N -0.019 120.810 121.223 -0.655 0.000 2.323 4 L HA 0.631 4.971 4.340 0.000 0.000 0.265 4 L C -0.060 176.853 176.870 0.072 0.000 1.012 4 L CA -1.225 53.426 54.840 -0.314 0.000 0.820 4 L CB 1.583 43.602 42.059 -0.067 0.000 1.334 4 L HN 0.243 nan 8.230 nan 0.000 0.427 5 V N 0.930 120.893 119.914 0.082 0.000 2.398 5 V HA 0.854 4.974 4.120 0.000 0.000 0.286 5 V C 0.516 176.504 176.094 -0.177 0.000 1.026 5 V CA -0.150 62.075 62.300 -0.126 0.000 0.868 5 V CB 1.242 32.735 31.823 -0.549 0.000 0.982 5 V HN 0.993 nan 8.190 nan 0.000 0.443 6 G N 3.946 112.651 108.800 -0.159 0.000 3.166 6 G HA2 0.690 4.650 3.960 0.000 0.000 0.267 6 G HA3 0.690 4.650 3.960 0.000 0.000 0.267 6 G C -1.233 173.603 174.900 -0.107 0.000 1.256 6 G CA -0.675 44.356 45.100 -0.114 0.000 0.859 6 G HN 0.599 nan 8.290 nan 0.000 0.590 7 K N 0.492 120.852 120.400 -0.067 0.000 2.565 7 K HA 0.371 4.691 4.320 0.000 0.000 0.249 7 K C -0.671 175.906 176.600 -0.038 0.000 0.958 7 K CA -0.694 55.565 56.287 -0.046 0.000 0.806 7 K CB 1.796 34.277 32.500 -0.031 0.000 1.194 7 K HN 0.438 nan 8.250 nan 0.000 0.434 8 K N 3.641 124.021 120.400 -0.033 0.000 2.436 8 K HA 0.028 4.348 4.320 0.000 0.000 0.282 8 K C -0.031 176.555 176.600 -0.022 0.000 1.044 8 K CA 0.106 56.375 56.287 -0.030 0.000 1.028 8 K CB 0.934 33.419 32.500 -0.025 0.000 0.919 8 K HN 0.460 nan 8.250 nan 0.000 0.474 9 V N 3.193 123.093 119.914 -0.024 0.000 3.408 9 V HA 0.245 4.365 4.120 0.000 0.000 0.263 9 V C 0.732 176.814 176.094 -0.020 0.000 1.503 9 V CA 0.995 63.284 62.300 -0.018 0.000 1.046 9 V CB 0.483 32.297 31.823 -0.016 0.000 0.851 9 V HN 0.891 nan 8.190 nan 0.000 0.435 10 G N -0.331 108.453 108.800 -0.026 0.000 3.137 10 G HA2 0.456 4.416 3.960 0.000 0.000 0.163 10 G HA3 0.456 4.416 3.960 0.000 0.000 0.163 10 G C 0.088 174.970 174.900 -0.030 0.000 1.602 10 G CA 0.051 45.133 45.100 -0.029 0.000 1.067 10 G HN 0.313 nan 8.290 nan 0.000 0.568 11 M N 0.110 119.688 119.600 -0.038 0.000 3.868 11 M HA -0.073 4.407 4.480 0.000 0.000 0.162 11 M C -0.748 175.526 176.300 -0.042 0.000 1.486 11 M CA 0.032 55.308 55.300 -0.040 0.000 1.040 11 M CB -2.381 30.200 32.600 -0.032 0.000 1.353 11 M HN 0.519 nan 8.290 nan 0.000 0.368 12 T N 1.256 115.777 114.554 -0.054 0.000 2.894 12 T HA 0.695 5.045 4.350 0.000 0.000 0.309 12 T C 0.319 174.961 174.700 -0.097 0.000 1.208 12 T CA -1.067 60.997 62.100 -0.061 0.000 1.016 12 T CB 2.612 71.453 68.868 -0.044 0.000 1.192 12 T HN 0.598 nan 8.240 nan 0.000 0.491 13 R N 1.645 122.063 120.500 -0.136 0.000 2.828 13 R HA 0.730 5.070 4.340 0.000 0.000 0.270 13 R C -0.280 175.873 176.300 -0.244 0.000 1.244 13 R CA -0.672 55.278 56.100 -0.250 0.000 1.143 13 R CB 0.555 30.612 30.300 -0.406 0.000 1.128 13 R HN 0.631 nan 8.270 nan 0.000 0.587 14 I N 0.208 120.552 120.570 -0.377 0.000 2.651 14 I HA 0.157 4.327 4.170 0.000 0.000 0.259 14 I C -1.514 174.473 176.117 -0.216 0.000 1.453 14 I CA -0.574 60.600 61.300 -0.210 0.000 1.278 14 I CB 0.520 38.459 38.000 -0.102 0.000 1.641 14 I HN 0.514 nan 8.210 nan 0.000 0.415 15 F N 4.728 124.673 119.950 -0.008 0.000 2.459 15 F HA 0.359 4.886 4.527 0.000 0.000 0.346 15 F C 1.219 177.015 175.800 -0.007 0.000 1.128 15 F CA 0.551 58.546 58.000 -0.007 0.000 1.268 15 F CB 1.161 40.158 39.000 -0.006 0.000 1.161 15 F HN 0.338 nan 8.300 nan 0.000 0.583 16 T N 0.726 115.389 114.554 0.181 0.000 2.948 16 T HA 0.251 4.601 4.350 0.000 0.000 0.285 16 T C 0.791 175.544 174.700 0.088 0.000 1.019 16 T CA -0.652 61.506 62.100 0.097 0.000 1.013 16 T CB 1.147 70.047 68.868 0.054 0.000 1.117 16 T HN 0.597 nan 8.240 nan 0.000 0.533 17 E N 0.673 120.904 120.200 0.053 0.000 2.478 17 E HA 0.012 4.362 4.350 0.000 0.000 0.198 17 E C 1.111 177.730 176.600 0.031 0.000 1.046 17 E CA 0.729 57.151 56.400 0.036 0.000 0.870 17 E CB 0.100 29.814 29.700 0.024 0.000 0.818 17 E HN 0.479 nan 8.360 nan 0.000 0.527 18 D N -0.370 120.053 120.400 0.037 0.000 2.262 18 D HA 0.103 4.743 4.640 0.000 0.000 0.212 18 D C 0.825 177.150 176.300 0.041 0.000 0.964 18 D CA 1.131 55.150 54.000 0.031 0.000 0.875 18 D CB 0.461 41.277 40.800 0.027 0.000 0.996 18 D HN 0.233 nan 8.370 nan 0.000 0.497 19 G N 0.707 109.548 108.800 0.069 0.000 2.857 19 G HA2 -0.031 3.929 3.960 0.000 0.000 0.166 19 G HA3 -0.031 3.929 3.960 0.000 0.000 0.166 19 G C -0.710 174.264 174.900 0.123 0.000 1.060 19 G CA -0.520 44.640 45.100 0.100 0.000 0.976 19 G HN 0.135 nan 8.290 nan 0.000 0.549 20 V N 0.466 120.464 119.914 0.141 0.000 2.588 20 V HA 0.712 4.832 4.120 0.000 0.000 0.304 20 V C 0.825 176.926 176.094 0.012 0.000 1.042 20 V CA -0.063 62.282 62.300 0.075 0.000 0.877 20 V CB 1.973 33.811 31.823 0.025 0.000 0.996 20 V HN 0.778 nan 8.190 nan 0.000 0.425 21 S N 5.907 121.571 115.700 -0.059 0.000 4.120 21 S HA 0.267 4.737 4.470 0.000 0.000 0.196 21 S C 0.342 174.813 174.600 -0.214 0.000 1.447 21 S CA -0.600 57.432 58.200 -0.279 0.000 0.939 21 S CB -0.815 62.275 63.200 -0.184 0.000 1.496 21 S HN 0.474 nan 8.310 nan 0.000 0.460 22 I N 5.934 126.389 120.570 -0.193 0.000 2.792 22 I HA 0.104 4.274 4.170 0.000 0.000 0.284 22 I C -1.910 174.121 176.117 -0.143 0.000 1.166 22 I CA -1.785 59.436 61.300 -0.130 0.000 1.375 22 I CB -0.020 37.921 38.000 -0.098 0.000 1.421 22 I HN 0.365 nan 8.210 nan 0.000 0.544 23 P HA 0.109 nan 4.420 nan 0.000 0.271 23 P C -0.189 177.061 177.300 -0.083 0.000 1.380 23 P CA 0.232 63.273 63.100 -0.099 0.000 0.992 23 P CB 1.070 32.726 31.700 -0.074 0.000 1.230 24 V N 4.088 123.949 119.914 -0.089 0.000 2.994 24 V HA 0.494 4.614 4.120 0.000 0.000 0.318 24 V C 0.027 176.081 176.094 -0.068 0.000 1.085 24 V CA -0.316 61.939 62.300 -0.076 0.000 0.998 24 V CB 2.426 34.203 31.823 -0.077 0.000 1.063 24 V HN 0.360 nan 8.190 nan 0.000 0.447 25 T N 3.084 117.599 114.554 -0.065 0.000 2.786 25 T HA 0.460 4.810 4.350 0.000 0.000 0.283 25 T C -0.657 174.006 174.700 -0.061 0.000 0.992 25 T CA -0.218 61.846 62.100 -0.059 0.000 0.954 25 T CB 1.327 70.160 68.868 -0.058 0.000 0.934 25 T HN 0.442 nan 8.240 nan 0.000 0.440 26 V N 5.667 125.550 119.914 -0.051 0.000 2.488 26 V HA 0.431 4.551 4.120 0.000 0.000 0.277 26 V C 0.049 176.114 176.094 -0.049 0.000 1.046 26 V CA -0.281 61.990 62.300 -0.048 0.000 0.986 26 V CB 0.484 32.285 31.823 -0.036 0.000 0.989 26 V HN 0.757 nan 8.190 nan 0.000 0.475 27 I N 4.352 124.888 120.570 -0.056 0.000 2.478 27 I HA 0.390 4.560 4.170 0.000 0.000 0.287 27 I C -0.232 175.857 176.117 -0.047 0.000 1.042 27 I CA -0.362 60.903 61.300 -0.058 0.000 1.067 27 I CB 1.986 39.937 38.000 -0.082 0.000 1.233 27 I HN 0.615 nan 8.210 nan 0.000 0.431 28 E N 7.468 127.646 120.200 -0.037 0.000 2.133 28 E HA 0.425 4.775 4.350 0.000 0.000 0.274 28 E C -1.710 174.874 176.600 -0.027 0.000 0.930 28 E CA -0.503 55.882 56.400 -0.026 0.000 0.770 28 E CB 1.928 31.616 29.700 -0.019 0.000 1.104 28 E HN 0.374 nan 8.360 nan 0.000 0.403 29 V N 4.919 124.825 119.914 -0.014 0.000 2.305 29 V HA 0.219 4.339 4.120 0.000 0.000 0.275 29 V C 0.134 176.225 176.094 -0.004 0.000 1.020 29 V CA -0.646 61.647 62.300 -0.011 0.000 0.811 29 V CB 0.957 32.791 31.823 0.019 0.000 1.031 29 V HN 0.680 nan 8.190 nan 0.000 0.439 30 E N 4.085 124.279 120.200 -0.010 0.000 2.261 30 E HA 0.493 4.843 4.350 0.000 0.000 0.308 30 E C 0.729 177.330 176.600 0.002 0.000 1.400 30 E CA 0.162 56.561 56.400 -0.003 0.000 1.542 30 E CB 0.432 30.131 29.700 -0.002 0.000 1.369 30 E HN 0.968 nan 8.360 nan 0.000 0.493 31 A N 3.059 125.881 122.820 0.004 0.000 1.638 31 A HA -0.221 4.099 4.320 0.000 0.000 0.352 31 A C -0.418 177.178 177.584 0.021 0.000 0.754 31 A CA 0.456 52.497 52.037 0.007 0.000 0.472 31 A CB -1.123 17.882 19.000 0.007 0.000 2.090 31 A HN 0.666 nan 8.150 nan 0.000 0.281 32 N N 2.006 120.723 118.700 0.028 0.000 2.476 32 N HA 0.598 5.338 4.740 0.000 0.000 0.257 32 N C -0.084 175.477 175.510 0.085 0.000 0.970 32 N CA -0.701 52.391 53.050 0.070 0.000 0.938 32 N CB 1.232 39.776 38.487 0.094 0.000 1.144 32 N HN 0.823 nan 8.380 nan 0.000 0.500 33 R N 1.232 121.790 120.500 0.096 0.000 2.500 33 R HA 0.518 4.858 4.340 0.000 0.000 0.277 33 R C -0.108 176.273 176.300 0.135 0.000 1.026 33 R CA -0.786 55.372 56.100 0.097 0.000 1.058 33 R CB 0.117 30.462 30.300 0.076 0.000 1.078 33 R HN 0.409 nan 8.270 nan 0.000 0.509 34 V N 0.328 120.317 119.914 0.125 0.000 2.963 34 V HA 0.190 4.310 4.120 0.000 0.000 0.306 34 V C 0.396 176.564 176.094 0.124 0.000 1.077 34 V CA 0.382 62.764 62.300 0.137 0.000 1.124 34 V CB 0.764 32.658 31.823 0.119 0.000 0.987 34 V HN 0.907 nan 8.190 nan 0.000 0.487 35 T N 2.420 117.039 114.554 0.109 0.000 3.000 35 T HA 0.229 4.579 4.350 0.000 0.000 0.248 35 T C 0.327 175.005 174.700 -0.037 0.000 1.034 35 T CA 0.710 62.812 62.100 0.003 0.000 1.060 35 T CB -0.236 68.606 68.868 -0.044 0.000 0.983 35 T HN 1.089 nan 8.240 nan 0.000 0.482 36 Q N 0.068 119.903 119.800 0.058 0.000 2.507 36 Q HA 0.481 4.821 4.340 0.000 0.000 0.248 36 Q C -2.181 173.868 176.000 0.080 0.000 0.941 36 Q CA -0.709 55.133 55.803 0.065 0.000 1.003 36 Q CB 1.007 29.794 28.738 0.082 0.000 1.517 36 Q HN -0.012 nan 8.270 nan 0.000 0.443 37 V N 3.722 123.677 119.914 0.068 0.000 2.383 37 V HA 0.391 4.511 4.120 0.000 0.000 0.275 37 V C -0.184 175.925 176.094 0.025 0.000 1.036 37 V CA -0.135 62.201 62.300 0.060 0.000 0.889 37 V CB 1.037 32.897 31.823 0.061 0.000 0.985 37 V HN 0.758 nan 8.190 nan 0.000 0.459 38 K N 2.795 123.193 120.400 -0.002 0.000 2.203 38 K HA 0.779 5.099 4.320 0.000 0.000 0.251 38 K C -0.884 175.647 176.600 -0.115 0.000 0.944 38 K CA -0.798 55.438 56.287 -0.085 0.000 0.829 38 K CB 2.711 35.105 32.500 -0.177 0.000 1.125 38 K HN 0.478 nan 8.250 nan 0.000 0.430 39 D N 1.062 121.389 120.400 -0.122 0.000 2.636 39 D HA 0.257 4.897 4.640 0.000 0.000 0.236 39 D C 0.455 176.675 176.300 -0.134 0.000 1.176 39 D CA -0.702 53.242 54.000 -0.093 0.000 1.081 39 D CB 0.704 41.478 40.800 -0.043 0.000 1.213 39 D HN 0.444 nan 8.370 nan 0.000 0.633 40 L N 0.721 121.901 121.223 -0.072 0.000 2.599 40 L HA 0.359 4.699 4.340 0.000 0.000 0.230 40 L C 1.792 178.628 176.870 -0.057 0.000 1.141 40 L CA 0.541 55.345 54.840 -0.061 0.000 0.877 40 L CB -0.780 41.267 42.059 -0.020 0.000 1.009 40 L HN 0.389 nan 8.230 nan 0.000 0.447 41 A N -0.243 122.542 122.820 -0.059 0.000 1.832 41 A HA -0.041 4.279 4.320 0.000 0.000 0.214 41 A C 0.944 178.491 177.584 -0.061 0.000 1.204 41 A CA 0.879 52.888 52.037 -0.047 0.000 0.606 41 A CB -0.469 18.510 19.000 -0.034 0.000 0.849 41 A HN 0.429 nan 8.150 nan 0.000 0.445 42 N N 0.073 118.721 118.700 -0.086 0.000 2.438 42 N HA 0.386 5.126 4.740 0.000 0.000 0.282 42 N C 0.133 175.541 175.510 -0.170 0.000 1.037 42 N CA 0.076 53.067 53.050 -0.099 0.000 0.942 42 N CB 1.197 39.634 38.487 -0.082 0.000 1.136 42 N HN 0.406 nan 8.380 nan 0.000 0.481 43 D N 1.537 121.858 120.400 -0.131 0.000 4.352 43 D HA -0.220 4.420 4.640 0.000 0.000 0.135 43 D C 0.161 176.390 176.300 -0.119 0.000 0.758 43 D CA 2.285 56.202 54.000 -0.138 0.000 1.133 43 D CB -0.983 39.658 40.800 -0.265 0.000 0.571 43 D HN 0.752 nan 8.370 nan 0.000 0.555 44 G N 0.236 108.925 108.800 -0.185 0.000 5.005 44 G HA2 0.430 4.390 3.960 0.000 0.000 0.222 44 G HA3 0.430 4.390 3.960 0.000 0.000 0.222 44 G C -0.647 174.273 174.900 0.034 0.000 1.437 44 G CA 0.506 45.570 45.100 -0.060 0.000 0.894 44 G HN 0.729 nan 8.290 nan 0.000 0.394 45 Y N -1.884 118.423 120.300 0.010 0.000 2.728 45 Y HA 0.808 5.358 4.550 0.000 0.000 0.330 45 Y C -0.561 175.349 175.900 0.017 0.000 1.234 45 Y CA -1.851 56.257 58.100 0.013 0.000 1.070 45 Y CB 1.119 39.587 38.460 0.013 0.000 1.300 45 Y HN -0.074 nan 8.280 nan 0.000 0.467 46 R N 1.523 122.224 120.500 0.334 0.000 2.275 46 R HA 0.825 5.165 4.340 0.000 0.000 0.326 46 R C -1.081 175.403 176.300 0.307 0.000 0.973 46 R CA -0.446 55.784 56.100 0.217 0.000 0.854 46 R CB 1.259 31.628 30.300 0.115 0.000 1.156 46 R HN 0.921 nan 8.270 nan 0.000 0.487 47 A N 3.140 126.150 122.820 0.316 0.000 2.535 47 A HA 0.732 5.052 4.320 0.000 0.000 0.296 47 A C -1.428 176.283 177.584 0.212 0.000 1.248 47 A CA -0.693 51.520 52.037 0.293 0.000 0.686 47 A CB 1.753 21.001 19.000 0.413 0.000 1.315 47 A HN 0.646 nan 8.150 nan 0.000 0.460 48 I N 0.614 121.314 120.570 0.217 0.000 2.606 48 I HA 0.215 4.385 4.170 0.000 0.000 0.275 48 I C -0.455 175.794 176.117 0.220 0.000 1.220 48 I CA -0.090 61.324 61.300 0.190 0.000 1.098 48 I CB 1.008 39.106 38.000 0.162 0.000 1.321 48 I HN 0.914 nan 8.210 nan 0.000 0.468 49 Q N 5.641 125.553 119.800 0.186 0.000 2.395 49 Q HA 0.417 4.757 4.340 0.000 0.000 0.271 49 Q C -1.170 174.967 176.000 0.229 0.000 1.026 49 Q CA 0.097 56.011 55.803 0.185 0.000 0.900 49 Q CB 1.176 30.014 28.738 0.166 0.000 1.266 49 Q HN 0.563 nan 8.270 nan 0.000 0.430 50 V N -0.165 119.922 119.914 0.289 0.000 3.181 50 V HA 0.773 4.893 4.120 0.000 0.000 0.308 50 V C -0.777 175.562 176.094 0.408 0.000 1.214 50 V CA -0.882 61.613 62.300 0.326 0.000 1.053 50 V CB 2.328 34.377 31.823 0.376 0.000 1.069 50 V HN 0.791 nan 8.190 nan 0.000 0.441 51 T N 0.741 115.501 114.554 0.344 0.000 3.109 51 T HA 0.522 4.872 4.350 0.000 0.000 0.311 51 T C 0.273 175.109 174.700 0.226 0.000 1.011 51 T CA 0.174 62.505 62.100 0.384 0.000 1.026 51 T CB 1.887 70.971 68.868 0.360 0.000 1.047 51 T HN 0.939 nan 8.240 nan 0.000 0.448 52 T N 1.822 116.479 114.554 0.172 0.000 3.031 52 T HA 0.281 4.631 4.350 0.000 0.000 0.236 52 T C 1.570 176.301 174.700 0.051 0.000 1.005 52 T CA 0.639 62.767 62.100 0.047 0.000 1.230 52 T CB -0.434 68.379 68.868 -0.092 0.000 0.913 52 T HN 0.669 nan 8.240 nan 0.000 0.419 53 G N 1.030 109.870 108.800 0.066 0.000 2.468 53 G HA2 0.518 4.478 3.960 0.000 0.000 0.264 53 G HA3 0.518 4.478 3.960 0.000 0.000 0.264 53 G C -0.501 174.432 174.900 0.054 0.000 1.460 53 G CA 0.004 45.137 45.100 0.055 0.000 1.060 53 G HN 0.669 nan 8.290 nan 0.000 0.543 54 A N -0.977 121.869 122.820 0.044 0.000 2.365 54 A HA 0.741 5.061 4.320 0.000 0.000 0.318 54 A C -0.259 177.345 177.584 0.033 0.000 1.091 54 A CA -0.588 51.462 52.037 0.022 0.000 0.763 54 A CB 1.859 20.864 19.000 0.008 0.000 1.248 54 A HN 0.422 nan 8.150 nan 0.000 0.442 55 K N 1.367 121.777 120.400 0.016 0.000 2.426 55 K HA 0.360 4.680 4.320 0.000 0.000 0.251 55 K C -0.990 175.617 176.600 0.011 0.000 0.941 55 K CA -0.553 55.752 56.287 0.029 0.000 0.808 55 K CB 1.748 34.278 32.500 0.050 0.000 1.265 55 K HN 0.803 nan 8.250 nan 0.000 0.432 56 K N 1.513 121.926 120.400 0.021 0.000 2.339 56 K HA 0.196 4.516 4.320 0.000 0.000 0.286 56 K C 0.837 177.447 176.600 0.017 0.000 1.050 56 K CA -0.090 56.206 56.287 0.015 0.000 0.956 56 K CB 0.926 33.437 32.500 0.019 0.000 0.990 56 K HN 0.610 nan 8.250 nan 0.000 0.475 57 A N 3.455 126.280 122.820 0.008 0.000 2.172 57 A HA -0.135 4.185 4.320 0.000 0.000 0.216 57 A C 1.104 178.701 177.584 0.022 0.000 1.154 57 A CA 1.007 53.052 52.037 0.014 0.000 0.701 57 A CB -0.284 18.718 19.000 0.004 0.000 0.789 57 A HN 0.717 nan 8.150 nan 0.000 0.465 58 N N -0.643 118.068 118.700 0.019 0.000 2.422 58 N HA 0.003 4.743 4.740 0.000 0.000 0.181 58 N C 1.193 176.716 175.510 0.023 0.000 1.080 58 N CA 0.417 53.479 53.050 0.019 0.000 0.893 58 N CB 0.019 38.515 38.487 0.015 0.000 0.973 58 N HN 0.311 nan 8.380 nan 0.000 0.456 59 R N 0.223 120.739 120.500 0.028 0.000 2.476 59 R HA 0.224 4.564 4.340 0.000 0.000 0.276 59 R C -0.315 176.010 176.300 0.042 0.000 0.941 59 R CA -0.120 55.998 56.100 0.031 0.000 1.088 59 R CB 0.521 30.838 30.300 0.030 0.000 1.216 59 R HN -0.030 nan 8.270 nan 0.000 0.533 60 V N 3.439 123.385 119.914 0.053 0.000 2.385 60 V HA 0.128 4.248 4.120 0.000 0.000 0.269 60 V C 0.355 176.493 176.094 0.074 0.000 1.043 60 V CA -0.207 62.142 62.300 0.082 0.000 0.906 60 V CB 1.157 33.048 31.823 0.112 0.000 0.995 60 V HN 0.400 nan 8.190 nan 0.000 0.467 61 T N 3.800 118.392 114.554 0.064 0.000 2.856 61 T HA 0.181 4.531 4.350 0.000 0.000 0.306 61 T C 1.123 175.855 174.700 0.054 0.000 1.062 61 T CA -0.283 61.843 62.100 0.044 0.000 1.083 61 T CB 0.781 69.662 68.868 0.022 0.000 0.984 61 T HN 0.624 nan 8.240 nan 0.000 0.542 62 K N 1.793 122.216 120.400 0.038 0.000 2.044 62 K HA -0.011 4.309 4.320 0.000 0.000 0.210 62 K C -0.656 175.963 176.600 0.032 0.000 1.049 62 K CA 1.528 57.838 56.287 0.038 0.000 0.927 62 K CB -1.480 31.035 32.500 0.024 0.000 0.713 62 K HN 0.539 nan 8.250 nan 0.000 0.443 63 P HA -0.129 nan 4.420 nan 0.000 0.218 63 P C 0.693 177.981 177.300 -0.021 0.000 1.149 63 P CA 1.229 64.320 63.100 -0.016 0.000 0.817 63 P CB 0.149 31.828 31.700 -0.035 0.000 0.785 64 E N -0.342 119.865 120.200 0.012 0.000 2.008 64 E HA -0.095 4.255 4.350 0.000 0.000 0.191 64 E C 2.166 178.827 176.600 0.102 0.000 0.986 64 E CA 1.090 57.511 56.400 0.035 0.000 0.807 64 E CB -0.648 29.117 29.700 0.110 0.000 0.766 64 E HN 0.061 nan 8.360 nan 0.000 0.450 65 A N 1.125 124.080 122.820 0.225 0.000 2.032 65 A HA -0.158 4.162 4.320 0.000 0.000 0.221 65 A C 2.310 180.056 177.584 0.271 0.000 1.165 65 A CA 1.857 54.106 52.037 0.353 0.000 0.645 65 A CB -1.077 18.043 19.000 0.199 0.000 0.807 65 A HN 0.382 nan 8.150 nan 0.000 0.453 66 G N -1.511 107.359 108.800 0.116 0.000 2.402 66 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 66 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 66 G C 1.433 176.350 174.900 0.029 0.000 1.162 66 G CA 1.178 46.322 45.100 0.072 0.000 0.777 66 G HN 0.695 nan 8.290 nan 0.000 0.539 67 H N 0.676 119.609 119.070 -0.228 0.000 2.496 67 H HA -0.077 4.479 4.556 0.000 0.000 0.296 67 H C 0.398 175.450 175.328 -0.459 0.000 1.107 67 H CA 0.116 55.926 56.048 -0.396 0.000 1.263 67 H CB -0.514 28.900 29.762 -0.580 0.000 1.369 67 H HN 0.366 nan 8.280 nan 0.000 0.541 68 F N -0.797 119.128 119.950 -0.042 0.000 2.640 68 F HA 0.443 4.970 4.527 0.000 0.000 0.331 68 F C 1.162 176.942 175.800 -0.033 0.000 1.200 68 F CA 0.194 58.141 58.000 -0.089 0.000 1.278 68 F CB 0.212 39.184 39.000 -0.047 0.000 1.571 68 F HN 0.231 nan 8.300 nan 0.000 0.576 69 A N 0.327 123.181 122.820 0.056 0.000 1.971 69 A HA 0.132 4.452 4.320 0.000 0.000 0.200 69 A C 2.058 179.661 177.584 0.032 0.000 1.658 69 A CA -0.044 52.026 52.037 0.054 0.000 0.962 69 A CB 0.079 19.106 19.000 0.045 0.000 1.053 69 A HN 0.296 nan 8.150 nan 0.000 0.533 70 K N 0.189 120.598 120.400 0.014 0.000 2.097 70 K HA 0.084 4.404 4.320 0.000 0.000 0.206 70 K C 0.961 177.569 176.600 0.013 0.000 1.049 70 K CA 1.101 57.396 56.287 0.013 0.000 0.933 70 K CB -0.154 32.355 32.500 0.015 0.000 0.717 70 K HN 0.516 nan 8.250 nan 0.000 0.442 71 A N 0.236 123.058 122.820 0.004 0.000 2.309 71 A HA 0.601 4.921 4.320 0.000 0.000 0.317 71 A C 0.124 177.742 177.584 0.056 0.000 1.134 71 A CA -0.401 51.652 52.037 0.026 0.000 0.866 71 A CB 0.624 19.635 19.000 0.019 0.000 1.329 71 A HN 0.228 nan 8.150 nan 0.000 0.477 72 G N -1.187 107.647 108.800 0.057 0.000 2.630 72 G HA2 0.427 4.387 3.960 0.000 0.000 0.236 72 G HA3 0.427 4.387 3.960 0.000 0.000 0.236 72 G C -0.061 174.890 174.900 0.086 0.000 1.248 72 G CA 0.352 45.484 45.100 0.053 0.000 0.844 72 G HN 1.353 nan 8.290 nan 0.000 0.588 73 V N 0.187 120.122 119.914 0.035 0.000 2.612 73 V HA 0.750 4.870 4.120 0.000 0.000 0.301 73 V C 0.257 176.231 176.094 -0.199 0.000 1.046 73 V CA -0.392 61.880 62.300 -0.047 0.000 0.946 73 V CB 1.703 33.514 31.823 -0.020 0.000 1.003 73 V HN 0.988 nan 8.190 nan 0.000 0.459 74 E N 4.051 123.955 120.200 -0.494 0.000 3.053 74 E HA 0.361 4.711 4.350 0.000 0.000 0.107 74 E C 0.397 176.684 176.600 -0.522 0.000 0.870 74 E CA 0.552 56.729 56.400 -0.371 0.000 1.570 74 E CB 0.296 29.891 29.700 -0.174 0.000 0.948 74 E HN 1.369 nan 8.360 nan 0.000 0.337 75 A N 0.585 122.836 122.820 -0.947 0.000 5.228 75 A HA -0.130 4.190 4.320 0.000 0.000 0.354 75 A C 1.159 178.596 177.584 -0.246 0.000 1.628 75 A CA 2.007 53.654 52.037 -0.649 0.000 0.701 75 A CB -1.937 16.924 19.000 -0.232 0.000 1.503 75 A HN 1.559 nan 8.150 nan 0.000 0.412 76 G N -3.032 105.744 108.800 -0.039 0.000 3.190 76 G HA2 0.167 4.127 3.960 0.000 0.000 0.686 76 G HA3 0.167 4.127 3.960 0.000 0.000 0.686 76 G C 0.215 175.244 174.900 0.215 0.000 1.033 76 G CA 0.870 46.029 45.100 0.097 0.000 0.797 76 G HN 1.505 nan 8.290 nan 0.000 0.567 77 R N 0.808 121.442 120.500 0.224 0.000 2.362 77 R HA -0.284 4.056 4.340 0.000 0.000 0.211 77 R C 1.858 178.321 176.300 0.271 0.000 1.022 77 R CA 3.266 59.542 56.100 0.294 0.000 0.630 77 R CB -0.621 29.934 30.300 0.425 0.000 0.874 77 R HN 1.925 nan 8.270 nan 0.000 0.324 78 G N -2.700 106.295 108.800 0.325 0.000 2.677 78 G HA2 0.499 4.459 3.960 0.000 0.000 0.283 78 G HA3 0.499 4.459 3.960 0.000 0.000 0.283 78 G C -1.843 172.868 174.900 -0.314 0.000 1.221 78 G CA -0.817 44.154 45.100 -0.215 0.000 0.851 78 G HN 0.018 nan 8.290 nan 0.000 0.504 79 L N 0.733 121.501 121.223 -0.759 0.000 2.372 79 L HA 0.585 4.925 4.340 0.000 0.000 0.274 79 L C -0.868 175.667 176.870 -0.559 0.000 0.988 79 L CA -0.739 53.893 54.840 -0.347 0.000 0.833 79 L CB 0.654 42.614 42.059 -0.165 0.000 1.236 79 L HN 0.582 nan 8.230 nan 0.000 0.410 80 W N 1.399 122.695 121.300 -0.008 0.000 3.164 80 W HA 0.642 5.302 4.660 0.000 0.000 0.325 80 W C -0.190 176.214 176.519 -0.192 0.000 1.228 80 W CA -0.481 56.787 57.345 -0.129 0.000 1.024 80 W CB 2.424 31.774 29.460 -0.183 0.000 1.534 80 W HN 0.480 nan 8.180 nan 0.000 0.614 81 E N 0.396 120.496 120.200 -0.165 0.000 2.343 81 E HA 0.439 4.789 4.350 0.000 0.000 0.278 81 E C -2.150 174.126 176.600 -0.540 0.000 0.910 81 E CA -0.464 55.806 56.400 -0.217 0.000 0.757 81 E CB 1.942 31.597 29.700 -0.075 0.000 1.218 81 E HN 0.177 nan 8.360 nan 0.000 0.435 82 F N 2.905 122.921 119.950 0.110 0.000 2.659 82 F HA 0.419 4.946 4.527 0.000 0.000 0.342 82 F C 0.109 175.946 175.800 0.062 0.000 1.168 82 F CA -0.938 57.105 58.000 0.073 0.000 1.003 82 F CB 1.266 40.304 39.000 0.063 0.000 1.267 82 F HN 0.196 nan 8.300 nan 0.000 0.463 83 R N 3.395 124.002 120.500 0.180 0.000 2.537 83 R HA 0.460 4.800 4.340 0.000 0.000 0.280 83 R C -0.669 175.710 176.300 0.131 0.000 1.058 83 R CA -0.357 55.818 56.100 0.124 0.000 1.057 83 R CB 0.497 30.818 30.300 0.035 0.000 0.973 83 R HN 0.604 nan 8.270 nan 0.000 0.438 84 L N -1.012 120.280 121.223 0.114 0.000 2.333 84 L HA 0.785 5.125 4.340 0.000 0.000 0.269 84 L C -0.107 176.796 176.870 0.054 0.000 1.010 84 L CA -0.976 53.907 54.840 0.072 0.000 0.818 84 L CB 1.816 43.908 42.059 0.055 0.000 1.306 84 L HN 0.536 nan 8.230 nan 0.000 0.430 85 A N 0.951 123.789 122.820 0.030 0.000 2.644 85 A HA 0.621 4.941 4.320 0.000 0.000 0.343 85 A C 0.257 177.846 177.584 0.009 0.000 1.324 85 A CA -0.232 51.819 52.037 0.023 0.000 0.846 85 A CB -0.563 18.449 19.000 0.020 0.000 1.128 85 A HN 0.944 nan 8.150 nan 0.000 0.484 86 E N 0.109 120.314 120.200 0.009 0.000 3.628 86 E HA -0.196 4.154 4.350 0.000 0.000 0.309 86 E C 0.602 177.191 176.600 -0.019 0.000 0.839 86 E CA 0.904 57.302 56.400 -0.003 0.000 1.123 86 E CB -1.481 28.218 29.700 -0.002 0.000 1.568 86 E HN 0.955 nan 8.360 nan 0.000 0.440 87 G N 1.194 109.980 108.800 -0.024 0.000 2.468 87 G HA2 0.440 4.400 3.960 0.000 0.000 0.315 87 G HA3 0.440 4.400 3.960 0.000 0.000 0.315 87 G C -0.322 174.540 174.900 -0.062 0.000 1.203 87 G CA -0.472 44.600 45.100 -0.047 0.000 0.962 87 G HN 0.008 nan 8.290 nan 0.000 0.476 88 E N 1.300 121.445 120.200 -0.092 0.000 2.314 88 E HA 0.504 4.854 4.350 0.000 0.000 0.262 88 E C -0.471 176.009 176.600 -0.200 0.000 1.093 88 E CA -0.266 56.059 56.400 -0.125 0.000 0.908 88 E CB 1.571 31.189 29.700 -0.137 0.000 1.091 88 E HN 0.524 nan 8.360 nan 0.000 0.425 89 E N 0.392 120.460 120.200 -0.219 0.000 2.363 89 E HA 0.210 4.560 4.350 0.000 0.000 0.281 89 E C -1.385 175.084 176.600 -0.218 0.000 0.953 89 E CA -0.572 55.659 56.400 -0.282 0.000 0.778 89 E CB 1.108 30.738 29.700 -0.117 0.000 1.220 89 E HN 0.204 nan 8.360 nan 0.000 0.431 90 F N 0.885 120.843 119.950 0.014 0.000 2.563 90 F HA 0.019 4.546 4.527 0.000 0.000 0.363 90 F C 2.012 177.824 175.800 0.021 0.000 1.123 90 F CA 0.175 58.184 58.000 0.014 0.000 1.307 90 F CB 0.501 39.507 39.000 0.010 0.000 1.115 90 F HN 0.419 nan 8.300 nan 0.000 0.592 91 T N 2.124 116.807 114.554 0.215 0.000 3.227 91 T HA 0.054 4.404 4.350 0.000 0.000 0.257 91 T C 0.144 174.910 174.700 0.109 0.000 1.162 91 T CA 0.211 62.385 62.100 0.125 0.000 1.051 91 T CB -0.662 68.259 68.868 0.088 0.000 0.953 91 T HN 0.321 nan 8.240 nan 0.000 0.535 92 V N 0.236 120.232 119.914 0.137 0.000 2.769 92 V HA 0.744 4.864 4.120 0.000 0.000 0.312 92 V C 0.807 176.965 176.094 0.108 0.000 1.058 92 V CA -0.743 61.612 62.300 0.093 0.000 0.952 92 V CB 1.504 33.358 31.823 0.052 0.000 1.019 92 V HN 0.297 nan 8.190 nan 0.000 0.445 93 G N 3.501 112.351 108.800 0.083 0.000 2.279 93 G HA2 -0.051 3.909 3.960 0.000 0.000 0.285 93 G HA3 -0.051 3.909 3.960 0.000 0.000 0.285 93 G C 0.292 175.244 174.900 0.086 0.000 0.910 93 G CA 0.421 45.571 45.100 0.084 0.000 1.477 93 G HN 0.853 nan 8.290 nan 0.000 0.385 94 Q N 2.695 122.559 119.800 0.106 0.000 2.526 94 Q HA 0.180 4.520 4.340 0.000 0.000 0.353 94 Q C 0.463 176.506 176.000 0.071 0.000 0.977 94 Q CA -0.465 55.407 55.803 0.116 0.000 1.027 94 Q CB -0.153 28.686 28.738 0.168 0.000 1.272 94 Q HN 0.479 nan 8.270 nan 0.000 0.420 95 S N 1.166 116.899 115.700 0.056 0.000 3.805 95 S HA -0.137 4.333 4.470 0.000 0.000 0.456 95 S C 0.074 174.685 174.600 0.018 0.000 1.125 95 S CA 0.655 58.877 58.200 0.037 0.000 0.905 95 S CB -0.235 62.981 63.200 0.027 0.000 0.653 95 S HN 0.430 nan 8.310 nan 0.000 0.483 96 I N 2.954 123.526 120.570 0.003 0.000 2.378 96 I HA 0.290 4.460 4.170 0.000 0.000 0.291 96 I C 0.578 176.674 176.117 -0.036 0.000 0.992 96 I CA -0.449 60.831 61.300 -0.032 0.000 1.154 96 I CB 1.728 39.686 38.000 -0.071 0.000 1.315 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 S N 3.196 118.874 115.700 -0.037 0.000 2.655 97 S HA 0.111 4.581 4.470 0.000 0.000 0.265 97 S C 1.410 175.988 174.600 -0.038 0.000 1.240 97 S CA -0.720 57.466 58.200 -0.023 0.000 0.986 97 S CB 1.743 64.936 63.200 -0.013 0.000 0.985 97 S HN 0.628 nan 8.310 nan 0.000 0.562 98 V N 0.136 120.060 119.914 0.016 0.000 3.026 98 V HA -0.160 3.960 4.120 0.000 0.000 0.265 98 V C 1.860 177.979 176.094 0.041 0.000 1.121 98 V CA 1.890 64.247 62.300 0.095 0.000 1.142 98 V CB -1.625 30.302 31.823 0.174 0.000 0.730 98 V HN 0.992 nan 8.190 nan 0.000 0.503 99 E N 0.794 120.988 120.200 -0.010 0.000 2.245 99 E HA -0.361 3.989 4.350 0.000 0.000 0.217 99 E C 2.116 178.657 176.600 -0.098 0.000 1.069 99 E CA 2.205 58.586 56.400 -0.033 0.000 0.877 99 E CB -0.859 28.815 29.700 -0.044 0.000 0.757 99 E HN 0.520 nan 8.360 nan 0.000 0.464 100 L N 0.732 121.812 121.223 -0.237 0.000 2.058 100 L HA -0.218 4.122 4.340 0.000 0.000 0.226 100 L C 1.329 177.957 176.870 -0.402 0.000 1.089 100 L CA 2.008 56.585 54.840 -0.439 0.000 0.799 100 L CB -0.882 40.692 42.059 -0.808 0.000 0.900 100 L HN 0.229 nan 8.230 nan 0.000 0.442 101 F N 0.018 119.934 119.950 -0.057 0.000 2.668 101 F HA 0.186 4.713 4.527 0.000 0.000 0.365 101 F C 1.459 177.237 175.800 -0.037 0.000 1.165 101 F CA -0.096 57.875 58.000 -0.049 0.000 1.344 101 F CB -0.808 38.161 39.000 -0.051 0.000 1.658 101 F HN 0.106 nan 8.300 nan 0.000 0.620 102 A N 0.651 123.505 122.820 0.057 0.000 1.935 102 A HA -0.110 4.210 4.320 0.000 0.000 0.211 102 A C 2.038 179.650 177.584 0.047 0.000 1.388 102 A CA 1.233 53.293 52.037 0.039 0.000 0.600 102 A CB -0.518 18.483 19.000 0.002 0.000 1.011 102 A HN 0.350 nan 8.150 nan 0.000 0.481 103 D N -0.150 120.267 120.400 0.027 0.000 2.371 103 D HA 0.030 4.670 4.640 0.000 0.000 0.221 103 D C 0.238 176.562 176.300 0.040 0.000 0.986 103 D CA 0.258 54.273 54.000 0.025 0.000 0.899 103 D CB -0.268 40.539 40.800 0.012 0.000 0.902 103 D HN 0.059 nan 8.370 nan 0.000 0.530 104 V N 1.774 121.731 119.914 0.072 0.000 2.425 104 V HA -0.051 4.069 4.120 0.000 0.000 0.276 104 V C 1.301 177.444 176.094 0.081 0.000 1.017 104 V CA 0.765 63.128 62.300 0.105 0.000 1.062 104 V CB 0.620 32.576 31.823 0.222 0.000 0.997 104 V HN 0.010 nan 8.190 nan 0.000 0.476 105 K N 3.395 123.819 120.400 0.040 0.000 2.447 105 K HA 0.207 4.527 4.320 0.000 0.000 0.205 105 K C 0.711 177.307 176.600 -0.007 0.000 1.059 105 K CA -0.373 55.919 56.287 0.008 0.000 1.065 105 K CB 0.883 33.385 32.500 0.003 0.000 0.885 105 K HN 0.411 nan 8.250 nan 0.000 0.545 106 K N 0.804 121.209 120.400 0.008 0.000 2.293 106 K HA 0.203 4.523 4.320 0.000 0.000 0.198 106 K C 0.022 176.607 176.600 -0.026 0.000 1.066 106 K CA 0.040 56.326 56.287 -0.001 0.000 1.070 106 K CB 0.074 32.585 32.500 0.018 0.000 1.374 106 K HN -0.164 nan 8.250 nan 0.000 0.461 107 V N 1.423 121.329 119.914 -0.012 0.000 3.288 107 V HA -0.170 3.950 4.120 0.000 0.000 0.473 107 V C -0.313 175.759 176.094 -0.035 0.000 0.682 107 V CA 0.343 62.612 62.300 -0.051 0.000 2.015 107 V CB -0.130 31.593 31.823 -0.167 0.000 2.472 107 V HN 0.615 nan 8.190 nan 0.000 0.499 108 D N 2.167 122.560 120.400 -0.012 0.000 2.290 108 D HA 0.275 4.915 4.640 0.000 0.000 0.224 108 D C 0.657 176.950 176.300 -0.012 0.000 0.967 108 D CA 1.665 55.665 54.000 -0.000 0.000 0.893 108 D CB 0.380 41.197 40.800 0.028 0.000 1.037 108 D HN 0.942 nan 8.370 nan 0.000 0.477 109 V N 1.330 121.238 119.914 -0.009 0.000 3.559 109 V HA -0.188 3.932 4.120 0.000 0.000 0.476 109 V C -0.334 175.760 176.094 -0.000 0.000 0.682 109 V CA 0.327 62.616 62.300 -0.018 0.000 1.988 109 V CB -1.453 30.340 31.823 -0.050 0.000 2.423 109 V HN 0.154 nan 8.190 nan 0.000 0.500 110 T N 4.331 118.896 114.554 0.019 0.000 2.929 110 T HA 0.849 5.199 4.350 0.000 0.000 0.284 110 T C 0.526 175.235 174.700 0.015 0.000 1.014 110 T CA 0.088 62.200 62.100 0.021 0.000 1.051 110 T CB 2.056 70.948 68.868 0.040 0.000 1.028 110 T HN 1.370 nan 8.240 nan 0.000 0.485 111 G N 0.475 109.282 108.800 0.011 0.000 2.708 111 G HA2 0.553 4.513 3.960 0.000 0.000 0.289 111 G HA3 0.553 4.513 3.960 0.000 0.000 0.289 111 G C 0.158 175.066 174.900 0.014 0.000 1.416 111 G CA -0.616 44.491 45.100 0.012 0.000 0.829 111 G HN 0.585 nan 8.290 nan 0.000 0.480 112 T N -0.307 114.258 114.554 0.018 0.000 3.379 112 T HA 0.510 4.860 4.350 0.000 0.000 0.194 112 T C 0.766 175.461 174.700 -0.007 0.000 0.806 112 T CA 1.221 63.328 62.100 0.012 0.000 2.531 112 T CB -0.264 68.616 68.868 0.021 0.000 1.786 112 T HN 1.116 nan 8.240 nan 0.000 0.360 113 S N -0.750 114.943 115.700 -0.011 0.000 2.656 113 S HA 0.322 4.792 4.470 0.000 0.000 0.265 113 S C -1.943 172.641 174.600 -0.027 0.000 1.110 113 S CA -1.015 57.169 58.200 -0.026 0.000 0.821 113 S CB 0.414 63.589 63.200 -0.041 0.000 1.099 113 S HN 0.606 nan 8.310 nan 0.000 0.471 114 K N 0.591 120.968 120.400 -0.038 0.000 2.380 114 K HA 0.456 4.776 4.320 0.000 0.000 0.267 114 K C 0.598 177.173 176.600 -0.041 0.000 0.990 114 K CA 0.052 56.317 56.287 -0.037 0.000 0.946 114 K CB -0.136 32.337 32.500 -0.046 0.000 0.937 114 K HN 0.638 nan 8.250 nan 0.000 0.491 115 G N 2.109 110.893 108.800 -0.027 0.000 4.403 115 G HA2 0.047 4.007 3.960 0.000 0.000 0.297 115 G HA3 0.047 4.007 3.960 0.000 0.000 0.297 115 G C 0.394 175.282 174.900 -0.020 0.000 1.325 115 G CA -0.632 44.454 45.100 -0.024 0.000 1.378 115 G HN 0.464 nan 8.290 nan 0.000 0.595 116 K N 0.938 121.298 120.400 -0.066 0.000 2.103 116 K HA 0.087 4.407 4.320 0.000 0.000 0.204 116 K C 1.713 178.251 176.600 -0.102 0.000 1.052 116 K CA 0.754 56.992 56.287 -0.082 0.000 0.945 116 K CB -0.379 32.007 32.500 -0.190 0.000 0.722 116 K HN 0.703 nan 8.250 nan 0.000 0.443 117 G N 1.055 109.761 108.800 -0.156 0.000 2.806 117 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 117 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 117 G C 0.590 175.301 174.900 -0.316 0.000 1.387 117 G CA 0.669 45.713 45.100 -0.092 0.000 0.884 117 G HN 0.367 nan 8.290 nan 0.000 0.560 118 F N -2.999 116.938 119.950 -0.022 0.000 2.595 118 F HA -0.121 4.406 4.527 0.000 0.000 0.649 118 F C 2.398 178.185 175.800 -0.022 0.000 0.488 118 F CA 3.803 61.793 58.000 -0.017 0.000 0.669 118 F CB -1.382 37.610 39.000 -0.014 0.000 1.591 118 F HN 2.774 nan 8.300 nan 0.000 0.257 119 A N 0.388 122.534 122.820 -1.124 0.000 1.258 119 A HA 0.258 4.578 4.320 0.000 0.000 0.283 119 A C 2.280 179.746 177.584 -0.196 0.000 1.761 119 A CA 2.598 54.223 52.037 -0.687 0.000 1.094 119 A CB -2.422 16.409 19.000 -0.283 0.000 1.471 119 A HN 3.286 nan 8.150 nan 0.000 0.723 120 G N -1.293 107.610 108.800 0.172 0.000 3.044 120 G HA2 0.241 4.201 3.960 0.000 0.000 0.648 120 G HA3 0.241 4.201 3.960 0.000 0.000 0.648 120 G C 0.324 175.284 174.900 0.100 0.000 1.620 120 G CA 0.769 46.002 45.100 0.222 0.000 1.109 120 G HN 2.386 nan 8.290 nan 0.000 0.587 121 T N -0.076 114.539 114.554 0.102 0.000 2.652 121 T HA 0.491 4.841 4.350 0.000 0.000 0.319 121 T C 1.947 176.682 174.700 0.058 0.000 1.029 121 T CA 1.115 63.237 62.100 0.036 0.000 0.990 121 T CB 0.855 69.775 68.868 0.087 0.000 1.098 121 T HN 2.151 nan 8.240 nan 0.000 0.520 122 V N -0.764 119.189 119.914 0.065 0.000 0.635 122 V HA -0.366 3.754 4.120 0.000 0.000 0.092 122 V C 2.065 178.181 176.094 0.037 0.000 1.463 122 V CA 2.188 64.555 62.300 0.112 0.000 3.271 122 V CB -1.697 30.203 31.823 0.129 0.000 0.530 122 V HN 1.010 nan 8.190 nan 0.000 0.535 123 K N 0.116 120.532 120.400 0.027 0.000 2.209 123 K HA -0.157 4.163 4.320 0.000 0.000 0.204 123 K C 2.159 178.667 176.600 -0.152 0.000 1.048 123 K CA 2.001 58.275 56.287 -0.022 0.000 0.940 123 K CB -0.019 32.509 32.500 0.045 0.000 0.729 123 K HN 0.596 nan 8.250 nan 0.000 0.451 124 R N -0.951 119.415 120.500 -0.224 0.000 2.041 124 R HA -0.041 4.299 4.340 0.000 0.000 0.221 124 R C 0.835 176.802 176.300 -0.555 0.000 1.196 124 R CA 1.267 57.074 56.100 -0.487 0.000 0.969 124 R CB -0.136 29.830 30.300 -0.557 0.000 0.858 124 R HN 0.220 nan 8.270 nan 0.000 0.444 125 W N 1.060 122.192 121.300 -0.281 0.000 3.123 125 W HA 0.344 5.004 4.660 -0.000 0.000 0.383 125 W C -0.565 175.868 176.519 -0.142 0.000 1.102 125 W CA -0.453 56.683 57.345 -0.349 0.000 1.865 125 W CB 0.168 29.157 29.460 -0.786 0.000 1.111 125 W HN 0.332 nan 8.180 nan 0.000 0.621 126 N N 0.585 119.367 118.700 0.136 0.000 2.708 126 N HA -0.227 4.513 4.740 0.000 0.000 0.255 126 N C -0.972 174.850 175.510 0.519 0.000 1.046 126 N CA 0.148 53.347 53.050 0.249 0.000 0.715 126 N CB -1.528 37.082 38.487 0.205 0.000 0.895 126 N HN 0.185 nan 8.380 nan 0.000 0.545 127 F N 1.239 121.266 119.950 0.128 0.000 2.361 127 F HA 0.282 4.809 4.527 0.000 0.000 0.364 127 F C 1.209 177.058 175.800 0.082 0.000 1.120 127 F CA -1.348 56.715 58.000 0.106 0.000 1.102 127 F CB 0.694 39.765 39.000 0.119 0.000 1.183 127 F HN -0.118 nan 8.300 nan 0.000 0.476 128 R N 2.373 122.979 120.500 0.177 0.000 2.523 128 R HA 0.002 4.342 4.340 0.000 0.000 0.281 128 R C 0.152 176.518 176.300 0.110 0.000 0.969 128 R CA 0.100 56.264 56.100 0.108 0.000 1.093 128 R CB -0.194 30.134 30.300 0.046 0.000 0.917 128 R HN 0.523 nan 8.270 nan 0.000 0.408 129 T N 3.500 118.120 114.554 0.110 0.000 2.939 129 T HA -0.047 4.303 4.350 0.000 0.000 0.319 129 T C 0.774 175.521 174.700 0.079 0.000 1.082 129 T CA -0.031 62.137 62.100 0.112 0.000 1.133 129 T CB 0.439 69.375 68.868 0.114 0.000 1.019 129 T HN 0.380 nan 8.240 nan 0.000 0.548 130 Q N 1.610 121.452 119.800 0.069 0.000 2.368 130 Q HA 0.145 4.485 4.340 0.000 0.000 0.237 130 Q C 0.141 176.161 176.000 0.033 0.000 0.987 130 Q CA -0.898 54.922 55.803 0.028 0.000 0.896 130 Q CB 0.382 29.115 28.738 -0.008 0.000 1.241 130 Q HN 0.700 nan 8.270 nan 0.000 0.485 131 D N 0.265 120.681 120.400 0.028 0.000 2.586 131 D HA -0.085 4.555 4.640 0.000 0.000 0.234 131 D C 0.175 176.491 176.300 0.027 0.000 1.132 131 D CA 0.410 54.439 54.000 0.048 0.000 0.860 131 D CB 0.674 41.521 40.800 0.079 0.000 1.159 131 D HN 0.603 nan 8.370 nan 0.000 0.490 132 A N 2.496 125.362 122.820 0.077 0.000 1.970 132 A HA 0.010 4.330 4.320 0.000 0.000 0.216 132 A C 1.520 179.162 177.584 0.097 0.000 1.170 132 A CA 1.303 53.445 52.037 0.176 0.000 0.645 132 A CB -0.071 19.050 19.000 0.202 0.000 0.816 132 A HN 0.645 nan 8.150 nan 0.000 0.447 133 T N -2.676 111.879 114.554 0.001 0.000 2.861 133 T HA 0.434 4.784 4.350 0.000 0.000 0.265 133 T C -0.507 174.180 174.700 -0.022 0.000 1.104 133 T CA -0.136 61.926 62.100 -0.062 0.000 0.987 133 T CB 0.128 68.882 68.868 -0.190 0.000 2.051 133 T HN 0.433 nan 8.240 nan 0.000 0.570 134 H N 0.160 119.236 119.070 0.010 0.000 2.861 134 H HA -0.175 4.381 4.556 0.000 0.000 0.319 134 H C 1.186 176.509 175.328 -0.009 0.000 0.994 134 H CA 1.383 57.432 56.048 0.001 0.000 1.032 134 H CB -1.522 28.239 29.762 -0.002 0.000 1.615 134 H HN 1.210 nan 8.280 nan 0.000 0.357 135 G N 2.708 111.565 108.800 0.096 0.000 3.024 135 G HA2 -0.476 3.484 3.960 0.000 0.000 0.339 135 G HA3 -0.476 3.484 3.960 0.000 0.000 0.339 135 G C 0.366 175.276 174.900 0.016 0.000 1.200 135 G CA 1.705 46.833 45.100 0.047 0.000 0.968 135 G HN 1.293 nan 8.290 nan 0.000 0.593 136 N N -0.646 118.051 118.700 -0.005 0.000 3.946 136 N HA 0.002 4.742 4.740 0.000 0.000 0.315 136 N C -0.701 174.769 175.510 -0.068 0.000 2.128 136 N CA 1.424 54.435 53.050 -0.066 0.000 3.156 136 N CB -0.267 38.134 38.487 -0.144 0.000 0.256 136 N HN 1.193 nan 8.380 nan 0.000 0.892 137 S N 3.778 119.436 115.700 -0.069 0.000 2.774 137 S HA 0.446 4.916 4.470 0.000 0.000 0.297 137 S C -0.693 173.889 174.600 -0.030 0.000 1.143 137 S CA -0.726 57.455 58.200 -0.031 0.000 1.090 137 S CB 1.071 64.266 63.200 -0.008 0.000 1.019 137 S HN 0.686 nan 8.310 nan 0.000 0.482 138 L N 1.268 122.495 121.223 0.005 0.000 3.713 138 L HA -0.167 4.173 4.340 0.000 0.000 0.499 138 L C -0.155 176.732 176.870 0.028 0.000 1.281 138 L CA 0.623 55.498 54.840 0.058 0.000 0.796 138 L CB -3.378 38.711 42.059 0.050 0.000 1.535 138 L HN 0.725 nan 8.230 nan 0.000 0.851 139 S N -1.093 114.565 115.700 -0.070 0.000 2.769 139 S HA 0.366 4.836 4.470 0.000 0.000 0.150 139 S C 0.720 175.211 174.600 -0.183 0.000 1.034 139 S CA -0.732 57.429 58.200 -0.064 0.000 1.096 139 S CB 0.452 63.616 63.200 -0.060 0.000 1.567 139 S HN 0.552 nan 8.310 nan 0.000 0.435 140 H N 1.547 120.642 119.070 0.041 0.000 2.373 140 H HA 0.234 4.790 4.556 0.000 0.000 0.290 140 H C 1.057 176.422 175.328 0.062 0.000 0.989 140 H CA -0.102 55.972 56.048 0.045 0.000 1.250 140 H CB 0.488 30.271 29.762 0.035 0.000 1.477 140 H HN 0.277 nan 8.280 nan 0.000 0.551 141 R N 2.005 122.641 120.500 0.227 0.000 2.507 141 R HA 0.191 4.531 4.340 0.000 0.000 0.298 141 R C 0.369 176.765 176.300 0.161 0.000 0.999 141 R CA -0.073 56.128 56.100 0.169 0.000 1.082 141 R CB 0.807 31.184 30.300 0.129 0.000 1.246 141 R HN 0.022 nan 8.270 nan 0.000 0.553 142 V N -1.651 118.351 119.914 0.148 0.000 2.743 142 V HA 0.336 4.456 4.120 0.000 0.000 0.301 142 V C -1.667 174.521 176.094 0.157 0.000 1.057 142 V CA -1.705 60.675 62.300 0.134 0.000 1.006 142 V CB 1.477 33.358 31.823 0.097 0.000 1.024 142 V HN -0.111 nan 8.190 nan 0.000 0.473 143 P HA 0.167 nan 4.420 nan 0.000 0.210 143 P C 0.759 178.127 177.300 0.114 0.000 1.191 143 P CA 1.658 64.888 63.100 0.216 0.000 0.917 143 P CB -0.473 31.349 31.700 0.203 0.000 0.778 144 G N -0.354 108.493 108.800 0.079 0.000 3.277 144 G HA2 0.040 4.000 3.960 0.000 0.000 0.684 144 G HA3 0.040 4.000 3.960 0.000 0.000 0.684 144 G C -0.132 174.783 174.900 0.025 0.000 0.923 144 G CA -0.199 44.925 45.100 0.040 0.000 0.779 144 G HN 0.498 nan 8.290 nan 0.000 0.508 145 S N -0.105 115.606 115.700 0.019 0.000 3.516 145 S HA -0.185 4.285 4.470 0.000 0.000 0.562 145 S C 1.189 175.802 174.600 0.021 0.000 0.655 145 S CA 1.229 59.436 58.200 0.011 0.000 1.400 145 S CB -1.290 61.908 63.200 -0.003 0.000 0.946 145 S HN 2.177 nan 8.310 nan 0.000 0.871 146 I N 1.785 122.371 120.570 0.026 0.000 4.018 146 I HA 0.599 4.769 4.170 0.000 0.000 0.337 146 I C 1.039 177.175 176.117 0.033 0.000 1.327 146 I CA 0.260 61.583 61.300 0.037 0.000 1.100 146 I CB 0.289 38.311 38.000 0.037 0.000 1.025 146 I HN 0.579 nan 8.210 nan 0.000 0.396 147 G N 1.283 110.096 108.800 0.022 0.000 3.255 147 G HA2 0.394 4.354 3.960 0.000 0.000 0.161 147 G HA3 0.394 4.354 3.960 0.000 0.000 0.161 147 G C -0.188 174.726 174.900 0.022 0.000 1.173 147 G CA 0.637 45.750 45.100 0.021 0.000 1.106 147 G HN 0.234 nan 8.290 nan 0.000 0.650 148 Q N -0.990 118.812 119.800 0.005 0.000 1.678 148 Q HA 0.280 4.620 4.340 0.000 0.000 0.146 148 Q C -0.498 175.498 176.000 -0.007 0.000 0.446 148 Q CA 0.215 56.022 55.803 0.006 0.000 0.743 148 Q CB 0.857 29.608 28.738 0.023 0.000 0.832 148 Q HN 0.614 nan 8.270 nan 0.000 0.227 149 N N -0.361 118.332 118.700 -0.013 0.000 2.928 149 N HA 0.113 4.853 4.740 0.000 0.000 0.247 149 N C -0.174 175.322 175.510 -0.024 0.000 1.141 149 N CA 0.766 53.805 53.050 -0.018 0.000 0.977 149 N CB 1.618 40.099 38.487 -0.010 0.000 1.663 149 N HN 0.459 nan 8.380 nan 0.000 0.509 150 Q N 0.781 120.564 119.800 -0.028 0.000 1.988 150 Q HA -0.399 3.941 4.340 0.000 0.000 0.259 150 Q C 0.831 176.809 176.000 -0.036 0.000 2.663 150 Q CA 3.880 59.666 55.803 -0.029 0.000 0.512 150 Q CB -1.897 26.829 28.738 -0.019 0.000 0.796 150 Q HN 0.805 nan 8.270 nan 0.000 0.588 151 T N 1.456 115.995 114.554 -0.025 0.000 2.527 151 T HA -0.243 4.107 4.350 0.000 0.000 0.258 151 T C -0.838 173.832 174.700 -0.050 0.000 1.175 151 T CA 2.576 64.663 62.100 -0.022 0.000 1.168 151 T CB -1.387 67.481 68.868 -0.001 0.000 0.860 151 T HN 0.590 nan 8.240 nan 0.000 0.429 152 P HA 0.073 nan 4.420 nan 0.000 0.213 152 P C 1.188 178.384 177.300 -0.174 0.000 1.170 152 P CA 1.678 64.664 63.100 -0.190 0.000 0.898 152 P CB -0.488 31.044 31.700 -0.279 0.000 0.787 153 G N -0.034 108.688 108.800 -0.131 0.000 2.225 153 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 153 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 153 G C -0.130 174.692 174.900 -0.130 0.000 1.024 153 G CA 0.706 45.744 45.100 -0.103 0.000 0.784 153 G HN 0.681 nan 8.290 nan 0.000 0.507 154 K N -2.400 117.884 120.400 -0.193 0.000 2.598 154 K HA 0.587 4.907 4.320 0.000 0.000 0.271 154 K C -0.673 175.767 176.600 -0.267 0.000 0.947 154 K CA -1.249 54.913 56.287 -0.209 0.000 0.854 154 K CB 1.373 33.737 32.500 -0.226 0.000 1.401 154 K HN 0.273 nan 8.250 nan 0.000 0.415 155 V N 3.035 122.855 119.914 -0.157 0.000 2.470 155 V HA 0.194 4.314 4.120 0.000 0.000 0.276 155 V C 0.031 176.068 176.094 -0.095 0.000 1.040 155 V CA -0.210 62.031 62.300 -0.099 0.000 1.008 155 V CB -0.642 31.165 31.823 -0.026 0.000 0.990 155 V HN 0.540 nan 8.190 nan 0.000 0.477 156 F N 3.760 123.698 119.950 -0.021 0.000 2.545 156 F HA 0.145 4.672 4.527 0.000 0.000 0.348 156 F C 1.264 177.047 175.800 -0.027 0.000 1.163 156 F CA 0.020 58.006 58.000 -0.023 0.000 1.331 156 F CB 0.374 39.357 39.000 -0.029 0.000 1.138 156 F HN 0.316 nan 8.300 nan 0.000 0.602 157 K N 1.790 122.320 120.400 0.215 0.000 2.402 157 K HA 0.245 4.565 4.320 0.000 0.000 0.285 157 K C 0.756 177.399 176.600 0.071 0.000 1.054 157 K CA 0.821 57.172 56.287 0.106 0.000 1.001 157 K CB -0.049 32.501 32.500 0.084 0.000 0.946 157 K HN 0.913 nan 8.250 nan 0.000 0.473 158 G N 2.598 111.412 108.800 0.024 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 0.018 174.852 174.900 -0.108 0.000 1.004 158 G CA -0.503 44.574 45.100 -0.038 0.000 0.671 158 G HN 0.414 nan 8.290 nan 0.000 0.512 159 K N 1.154 121.514 120.400 -0.066 0.000 2.322 159 K HA 0.233 4.553 4.320 0.000 0.000 0.283 159 K C 0.613 177.059 176.600 -0.257 0.000 1.042 159 K CA -0.187 56.034 56.287 -0.109 0.000 0.958 159 K CB 0.486 32.983 32.500 -0.006 0.000 0.984 159 K HN 0.366 nan 8.250 nan 0.000 0.473 160 K N 4.720 124.837 120.400 -0.471 0.000 2.363 160 K HA 0.100 4.420 4.320 0.000 0.000 0.289 160 K C 0.408 176.779 176.600 -0.382 0.000 1.063 160 K CA 0.347 56.037 56.287 -0.995 0.000 0.967 160 K CB 0.065 31.644 32.500 -1.535 0.000 0.987 160 K HN 0.495 nan 8.250 nan 0.000 0.473 161 M N 0.538 120.074 119.600 -0.106 0.000 4.445 161 M HA 0.395 4.875 4.480 0.000 0.000 0.516 161 M C -0.985 175.390 176.300 0.125 0.000 2.177 161 M CA -0.666 54.664 55.300 0.049 0.000 0.440 161 M CB 0.948 33.572 32.600 0.041 0.000 1.599 161 M HN 0.547 nan 8.290 nan 0.000 0.571 162 A N -0.184 122.748 122.820 0.186 0.000 2.435 162 A HA 0.335 4.655 4.320 0.000 0.000 0.686 162 A C 0.341 177.987 177.584 0.104 0.000 0.138 162 A CA 0.365 52.481 52.037 0.130 0.000 0.025 162 A CB -1.660 17.411 19.000 0.119 0.000 3.974 162 A HN 2.614 nan 8.150 nan 0.000 0.548 163 G N 0.830 109.661 108.800 0.050 0.000 2.693 163 G HA2 0.611 4.571 3.960 0.000 0.000 0.290 163 G HA3 0.611 4.571 3.960 0.000 0.000 0.290 163 G C -0.425 174.444 174.900 -0.052 0.000 1.378 163 G CA 0.617 45.732 45.100 0.026 0.000 1.120 163 G HN 2.624 nan 8.290 nan 0.000 0.609 164 Q N 0.227 119.978 119.800 -0.082 0.000 2.845 164 Q HA -0.104 4.236 4.340 0.000 0.000 0.098 164 Q C 0.512 176.394 176.000 -0.196 0.000 1.497 164 Q CA 2.057 57.779 55.803 -0.136 0.000 0.473 164 Q CB -0.474 28.225 28.738 -0.065 0.000 0.654 164 Q HN 1.591 nan 8.270 nan 0.000 0.321 165 M N 2.306 121.719 119.600 -0.313 0.000 2.706 165 M HA 0.865 5.345 4.480 0.000 0.000 0.304 165 M C 0.774 176.920 176.300 -0.256 0.000 1.217 165 M CA 0.047 55.156 55.300 -0.319 0.000 0.922 165 M CB 1.490 33.834 32.600 -0.426 0.000 1.637 165 M HN 0.847 nan 8.290 nan 0.000 0.492 166 G N 1.665 110.336 108.800 -0.215 0.000 2.894 166 G HA2 -0.283 3.677 3.960 0.000 0.000 0.247 166 G HA3 -0.283 3.677 3.960 0.000 0.000 0.247 166 G C -0.093 174.739 174.900 -0.112 0.000 1.442 166 G CA 0.215 45.224 45.100 -0.152 0.000 0.897 166 G HN 1.760 nan 8.290 nan 0.000 0.550 167 N N -1.213 117.441 118.700 -0.077 0.000 2.780 167 N HA -0.142 4.598 4.740 0.000 0.000 0.247 167 N C 0.678 176.161 175.510 -0.046 0.000 1.076 167 N CA 2.442 55.461 53.050 -0.051 0.000 0.688 167 N CB -0.887 37.572 38.487 -0.048 0.000 0.957 167 N HN 1.066 nan 8.380 nan 0.000 0.551 168 E N -0.595 119.577 120.200 -0.047 0.000 3.880 168 E HA 0.571 4.921 4.350 0.000 0.000 0.303 168 E C 1.190 177.777 176.600 -0.023 0.000 0.829 168 E CA -0.262 56.114 56.400 -0.040 0.000 1.350 168 E CB 0.612 30.278 29.700 -0.056 0.000 2.520 168 E HN 0.260 nan 8.360 nan 0.000 0.506 169 R N -0.494 119.992 120.500 -0.023 0.000 4.004 169 R HA 0.318 4.658 4.340 0.000 0.000 0.094 169 R C -0.942 175.351 176.300 -0.011 0.000 0.751 169 R CA 0.455 56.550 56.100 -0.009 0.000 0.578 169 R CB 0.293 30.592 30.300 -0.003 0.000 0.697 169 R HN 0.541 nan 8.270 nan 0.000 0.350 170 V N 1.007 120.915 119.914 -0.010 0.000 3.792 170 V HA -0.221 3.899 4.120 0.000 0.000 0.539 170 V C -0.148 175.943 176.094 -0.006 0.000 0.683 170 V CA 1.060 63.353 62.300 -0.011 0.000 2.103 170 V CB -1.847 29.963 31.823 -0.022 0.000 2.498 170 V HN 0.923 nan 8.190 nan 0.000 0.520 171 T N 0.786 115.339 114.554 -0.003 0.000 2.923 171 T HA 0.842 5.192 4.350 0.000 0.000 0.282 171 T C 0.507 175.202 174.700 -0.008 0.000 1.137 171 T CA 0.124 62.224 62.100 -0.000 0.000 0.958 171 T CB 1.660 70.533 68.868 0.008 0.000 1.961 171 T HN 1.976 nan 8.240 nan 0.000 0.586 172 V N 0.131 120.039 119.914 -0.009 0.000 3.486 172 V HA 0.259 4.379 4.120 0.000 0.000 0.335 172 V C 0.468 176.554 176.094 -0.013 0.000 1.506 172 V CA -0.686 61.605 62.300 -0.015 0.000 1.206 172 V CB -0.784 31.025 31.823 -0.023 0.000 1.049 172 V HN 0.891 nan 8.190 nan 0.000 0.502 173 Q N 0.709 120.505 119.800 -0.006 0.000 1.473 173 Q HA -0.370 3.970 4.340 0.000 0.000 0.398 173 Q C 1.783 177.778 176.000 -0.009 0.000 0.949 173 Q CA 1.662 57.463 55.803 -0.003 0.000 0.671 173 Q CB -1.567 27.170 28.738 -0.002 0.000 4.486 173 Q HN 0.477 nan 8.270 nan 0.000 0.628 174 S N 0.723 116.419 115.700 -0.008 0.000 2.408 174 S HA -0.246 4.224 4.470 0.000 0.000 0.241 174 S C 1.617 176.205 174.600 -0.020 0.000 1.080 174 S CA 1.632 59.826 58.200 -0.010 0.000 1.109 174 S CB -0.468 62.727 63.200 -0.008 0.000 0.966 174 S HN 0.342 nan 8.310 nan 0.000 0.449 175 L N 0.134 121.341 121.223 -0.026 0.000 6.476 175 L HA -0.321 4.019 4.340 0.000 0.000 0.054 175 L C 0.032 176.878 176.870 -0.040 0.000 1.587 175 L CA 1.674 56.492 54.840 -0.037 0.000 1.801 175 L CB -0.162 41.867 42.059 -0.050 0.000 2.579 175 L HN 0.458 nan 8.230 nan 0.000 1.000 176 D N -1.502 118.866 120.400 -0.054 0.000 2.474 176 D HA 0.358 4.998 4.640 0.000 0.000 0.199 176 D C -1.126 175.131 176.300 -0.070 0.000 1.151 176 D CA 0.216 54.185 54.000 -0.052 0.000 0.785 176 D CB 1.172 41.948 40.800 -0.040 0.000 2.567 176 D HN 0.504 nan 8.370 nan 0.000 0.491 177 V N 1.058 120.928 119.914 -0.073 0.000 2.716 177 V HA 0.756 4.876 4.120 0.000 0.000 0.304 177 V C 0.235 176.294 176.094 -0.058 0.000 1.053 177 V CA -0.271 61.976 62.300 -0.088 0.000 0.984 177 V CB 1.568 33.320 31.823 -0.119 0.000 1.021 177 V HN 0.388 nan 8.190 nan 0.000 0.467 178 V N 2.748 122.627 119.914 -0.059 0.000 2.939 178 V HA 0.387 4.507 4.120 0.000 0.000 0.228 178 V C 1.107 177.183 176.094 -0.030 0.000 1.162 178 V CA 0.385 62.661 62.300 -0.041 0.000 1.222 178 V CB 0.067 31.864 31.823 -0.045 0.000 1.053 178 V HN 0.920 nan 8.190 nan 0.000 0.504 179 R N -0.416 120.064 120.500 -0.034 0.000 2.832 179 R HA 0.776 5.116 4.340 0.000 0.000 0.271 179 R C -1.659 174.629 176.300 -0.020 0.000 0.996 179 R CA -0.496 55.592 56.100 -0.020 0.000 0.977 179 R CB 2.450 32.739 30.300 -0.018 0.000 1.168 179 R HN 0.156 nan 8.270 nan 0.000 0.482 180 V N 1.294 121.208 119.914 0.001 0.000 2.711 180 V HA 0.267 4.387 4.120 0.000 0.000 0.304 180 V C -1.373 174.734 176.094 0.022 0.000 1.097 180 V CA -0.898 61.413 62.300 0.018 0.000 0.906 180 V CB 2.220 34.079 31.823 0.060 0.000 1.015 180 V HN 0.742 nan 8.190 nan 0.000 0.427 181 D N 3.753 124.165 120.400 0.020 0.000 2.363 181 D HA 0.379 5.019 4.640 0.000 0.000 0.258 181 D C 0.775 177.085 176.300 0.016 0.000 1.259 181 D CA -0.243 53.766 54.000 0.014 0.000 0.921 181 D CB 1.961 42.764 40.800 0.005 0.000 1.201 181 D HN 0.669 nan 8.370 nan 0.000 0.524 182 A N 1.478 124.309 122.820 0.019 0.000 2.264 182 A HA -0.097 4.223 4.320 0.000 0.000 0.207 182 A C 1.563 179.152 177.584 0.008 0.000 1.196 182 A CA 0.992 53.038 52.037 0.014 0.000 0.778 182 A CB 0.030 19.036 19.000 0.010 0.000 0.779 182 A HN 0.243 nan 8.150 nan 0.000 0.483 183 E N 0.305 120.509 120.200 0.007 0.000 2.042 183 E HA -0.042 4.308 4.350 0.000 0.000 0.189 183 E C 1.344 177.946 176.600 0.003 0.000 0.974 183 E CA 1.311 57.714 56.400 0.005 0.000 0.806 183 E CB -0.034 29.669 29.700 0.004 0.000 0.769 183 E HN 0.766 nan 8.360 nan 0.000 0.451 184 R N 0.342 120.843 120.500 0.003 0.000 2.776 184 R HA 0.368 4.708 4.340 0.000 0.000 0.391 184 R C -0.601 175.699 176.300 0.001 0.000 1.116 184 R CA -0.532 55.569 56.100 0.001 0.000 1.056 184 R CB -0.292 30.009 30.300 0.000 0.000 1.369 184 R HN -0.152 nan 8.270 nan 0.000 0.590 185 N N 0.629 119.331 118.700 0.003 0.000 2.727 185 N HA -0.169 4.571 4.740 0.000 0.000 0.251 185 N C -1.406 174.103 175.510 -0.001 0.000 1.040 185 N CA 0.788 53.840 53.050 0.003 0.000 0.712 185 N CB -0.804 37.683 38.487 -0.000 0.000 0.912 185 N HN 0.317 nan 8.380 nan 0.000 0.545 186 L N 0.466 121.690 121.223 0.002 0.000 2.385 186 L HA 0.645 4.985 4.340 0.000 0.000 0.273 186 L C -0.505 176.357 176.870 -0.013 0.000 0.990 186 L CA -0.770 54.064 54.840 -0.010 0.000 0.821 186 L CB 1.856 43.907 42.059 -0.013 0.000 1.279 186 L HN 0.247 nan 8.230 nan 0.000 0.412 187 L N 4.482 125.679 121.223 -0.044 0.000 2.365 187 L HA 0.682 5.022 4.340 0.000 0.000 0.273 187 L C -1.547 175.262 176.870 -0.102 0.000 1.000 187 L CA -0.268 54.518 54.840 -0.090 0.000 0.819 187 L CB 1.693 43.642 42.059 -0.183 0.000 1.284 187 L HN 0.430 nan 8.230 nan 0.000 0.418 188 L N 5.624 126.787 121.223 -0.101 0.000 2.329 188 L HA 0.750 5.090 4.340 0.000 0.000 0.279 188 L C -0.972 175.833 176.870 -0.109 0.000 1.014 188 L CA -1.083 53.703 54.840 -0.090 0.000 0.814 188 L CB 2.022 44.042 42.059 -0.065 0.000 1.257 188 L HN 0.521 nan 8.230 nan 0.000 0.424 189 V N 0.500 120.352 119.914 -0.102 0.000 2.525 189 V HA 0.397 4.517 4.120 0.000 0.000 0.299 189 V C -0.326 175.720 176.094 -0.079 0.000 1.034 189 V CA -1.091 61.148 62.300 -0.102 0.000 0.863 189 V CB 1.451 33.203 31.823 -0.118 0.000 0.999 189 V HN 0.746 nan 8.190 nan 0.000 0.423 190 K N 3.750 124.108 120.400 -0.070 0.000 2.378 190 K HA 0.601 4.921 4.320 0.000 0.000 0.288 190 K C 0.340 176.906 176.600 -0.056 0.000 1.057 190 K CA 1.194 57.445 56.287 -0.061 0.000 0.971 190 K CB -0.039 32.429 32.500 -0.054 0.000 0.975 190 K HN 1.848 nan 8.250 nan 0.000 0.475 191 G N 1.983 110.750 108.800 -0.055 0.000 2.459 191 G HA2 0.192 4.152 3.960 0.000 0.000 0.685 191 G HA3 0.192 4.152 3.960 0.000 0.000 0.685 191 G C -1.174 173.698 174.900 -0.047 0.000 1.303 191 G CA -0.621 44.450 45.100 -0.047 0.000 0.907 191 G HN 0.778 nan 8.290 nan 0.000 0.632 192 A N -0.572 122.224 122.820 -0.040 0.000 2.366 192 A HA 0.850 5.170 4.320 0.000 0.000 0.272 192 A C 0.771 178.332 177.584 -0.037 0.000 1.135 192 A CA 0.364 52.378 52.037 -0.038 0.000 0.804 192 A CB 0.784 19.764 19.000 -0.033 0.000 1.064 192 A HN 2.398 nan 8.150 nan 0.000 0.499 193 V N 1.526 121.417 119.914 -0.038 0.000 2.769 193 V HA 0.746 4.866 4.120 0.000 0.000 0.312 193 V C -2.116 173.960 176.094 -0.030 0.000 1.061 193 V CA -1.905 60.374 62.300 -0.035 0.000 0.931 193 V CB 1.406 33.205 31.823 -0.040 0.000 1.010 193 V HN 0.817 nan 8.190 nan 0.000 0.433 194 P HA 0.164 nan 4.420 nan 0.000 0.299 194 P C 0.898 178.186 177.300 -0.020 0.000 1.423 194 P CA 1.442 64.527 63.100 -0.025 0.000 0.867 194 P CB -0.516 31.171 31.700 -0.022 0.000 1.610 195 G N -0.629 108.162 108.800 -0.015 0.000 2.578 195 G HA2 0.106 4.066 3.960 0.000 0.000 0.275 195 G HA3 0.106 4.066 3.960 0.000 0.000 0.275 195 G C -0.389 174.505 174.900 -0.011 0.000 1.271 195 G CA 0.409 45.504 45.100 -0.008 0.000 0.941 195 G HN 1.021 nan 8.290 nan 0.000 0.564 196 A N -2.050 120.767 122.820 -0.006 0.000 2.771 196 A HA 0.729 5.049 4.320 0.000 0.000 0.301 196 A C 0.433 178.015 177.584 -0.003 0.000 1.194 196 A CA 1.061 53.095 52.037 -0.006 0.000 0.837 196 A CB -0.003 18.995 19.000 -0.004 0.000 1.438 196 A HN 2.373 nan 8.150 nan 0.000 0.436 197 T N 1.168 115.718 114.554 -0.008 0.000 2.817 197 T HA 0.014 4.364 4.350 0.000 0.000 0.463 197 T C 1.520 176.220 174.700 -0.001 0.000 0.778 197 T CA 2.467 64.562 62.100 -0.007 0.000 2.609 197 T CB -1.152 67.712 68.868 -0.007 0.000 1.527 197 T HN 2.431 nan 8.240 nan 0.000 0.470 198 G N 0.312 109.112 108.800 0.000 0.000 3.505 198 G HA2 0.028 3.988 3.960 0.000 0.000 0.210 198 G HA3 0.028 3.988 3.960 0.000 0.000 0.210 198 G C 0.386 175.296 174.900 0.016 0.000 1.047 198 G CA 0.247 45.352 45.100 0.008 0.000 0.884 198 G HN 1.421 nan 8.290 nan 0.000 0.434 199 S N 1.061 116.771 115.700 0.017 0.000 2.580 199 S HA 0.424 4.894 4.470 0.000 0.000 0.261 199 S C -0.277 174.340 174.600 0.027 0.000 1.366 199 S CA 0.318 58.536 58.200 0.031 0.000 0.996 199 S CB 1.002 64.218 63.200 0.027 0.000 0.902 199 S HN 0.238 nan 8.310 nan 0.000 0.566 200 D N 0.566 120.997 120.400 0.052 0.000 2.283 200 D HA 0.529 5.169 4.640 0.000 0.000 0.248 200 D C -0.365 175.936 176.300 0.001 0.000 1.072 200 D CA -0.125 53.887 54.000 0.020 0.000 0.929 200 D CB 0.852 41.698 40.800 0.076 0.000 1.182 200 D HN 0.493 nan 8.370 nan 0.000 0.433 201 L N 1.413 122.605 121.223 -0.051 0.000 2.408 201 L HA 0.443 4.783 4.340 0.000 0.000 0.268 201 L C -0.640 176.203 176.870 -0.045 0.000 0.986 201 L CA -1.013 53.806 54.840 -0.034 0.000 0.820 201 L CB 1.808 43.845 42.059 -0.038 0.000 1.303 201 L HN 0.117 nan 8.230 nan 0.000 0.411 202 I N 3.352 123.928 120.570 0.011 0.000 2.307 202 I HA 0.255 4.425 4.170 0.000 0.000 0.287 202 I C 0.013 176.196 176.117 0.109 0.000 1.054 202 I CA -0.128 61.225 61.300 0.089 0.000 1.218 202 I CB 1.426 39.498 38.000 0.121 0.000 1.398 202 I HN 0.231 nan 8.210 nan 0.000 0.475 203 V N 7.299 127.272 119.914 0.099 0.000 2.472 203 V HA 0.639 4.759 4.120 0.000 0.000 0.290 203 V C -0.423 175.748 176.094 0.129 0.000 1.037 203 V CA -0.250 62.075 62.300 0.042 0.000 0.908 203 V CB 1.444 33.206 31.823 -0.101 0.000 0.985 203 V HN 0.706 nan 8.190 nan 0.000 0.454 204 K N 7.427 127.895 120.400 0.113 0.000 2.550 204 K HA 0.486 4.806 4.320 0.000 0.000 0.252 204 K C -3.086 173.596 176.600 0.137 0.000 0.943 204 K CA -1.964 54.417 56.287 0.157 0.000 0.806 204 K CB 2.741 35.332 32.500 0.152 0.000 1.289 204 K HN 0.426 nan 8.250 nan 0.000 0.435 205 P HA -0.068 nan 4.420 nan 0.000 0.260 205 P C -0.381 176.960 177.300 0.069 0.000 1.172 205 P CA 0.184 63.365 63.100 0.135 0.000 0.760 205 P CB 0.221 31.992 31.700 0.118 0.000 0.773 206 A N 4.086 126.932 122.820 0.044 0.000 2.561 206 A HA 0.076 4.396 4.320 0.000 0.000 0.234 206 A C 1.608 179.207 177.584 0.026 0.000 1.055 206 A CA -0.159 51.894 52.037 0.026 0.000 0.756 206 A CB -0.182 18.825 19.000 0.011 0.000 0.986 206 A HN 0.410 nan 8.150 nan 0.000 0.505 207 V N 2.712 122.640 119.914 0.023 0.000 2.273 207 V HA -0.131 3.989 4.120 0.000 0.000 0.242 207 V C 2.386 178.488 176.094 0.014 0.000 1.035 207 V CA 2.180 64.492 62.300 0.020 0.000 1.013 207 V CB -0.942 30.893 31.823 0.020 0.000 0.652 207 V HN 0.932 nan 8.190 nan 0.000 0.452 208 K N 0.407 120.813 120.400 0.011 0.000 1.969 208 K HA 0.234 4.554 4.320 0.000 0.000 0.216 208 K C 0.634 177.238 176.600 0.007 0.000 1.048 208 K CA 1.495 57.787 56.287 0.008 0.000 0.948 208 K CB -0.381 32.122 32.500 0.006 0.000 0.726 208 K HN 0.696 nan 8.250 nan 0.000 0.442 209 A N 0.000 122.824 122.820 0.007 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.040 52.037 0.006 0.000 0.836 209 A CB 0.000 19.003 19.000 0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486