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 2wwq_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 I N -1.131 119.408 120.570 -0.051 0.000 3.145 2 I HA 0.976 5.146 4.170 0.000 0.000 0.313 2 I C -0.063 175.993 176.117 -0.102 0.000 1.122 2 I CA -0.669 60.571 61.300 -0.101 0.000 0.987 2 I CB 1.277 39.176 38.000 -0.169 0.000 1.236 2 I HN 0.667 nan 8.210 nan 0.000 0.453 3 G N 2.545 111.167 108.800 -0.296 0.000 2.425 3 G HA2 0.647 4.607 3.960 0.000 0.000 0.302 3 G HA3 0.647 4.607 3.960 0.000 0.000 0.302 3 G C -0.846 173.627 174.900 -0.711 0.000 1.159 3 G CA -0.687 44.252 45.100 -0.269 0.000 0.865 3 G HN 0.616 nan 8.290 nan 0.000 0.515 4 L N 0.392 121.450 121.223 -0.275 0.000 2.323 4 L HA 0.458 4.799 4.340 0.000 0.000 0.265 4 L C -0.377 176.431 176.870 -0.103 0.000 1.012 4 L CA -1.272 53.439 54.840 -0.216 0.000 0.820 4 L CB 2.437 44.501 42.059 0.008 0.000 1.334 4 L HN 0.168 nan 8.230 nan 0.000 0.427 5 V N 1.559 121.465 119.914 -0.013 0.000 2.353 5 V HA 0.397 4.518 4.120 0.000 0.000 0.264 5 V C 0.732 176.750 176.094 -0.127 0.000 1.049 5 V CA 0.024 62.227 62.300 -0.162 0.000 0.896 5 V CB 0.547 32.157 31.823 -0.355 0.000 1.025 5 V HN 0.940 nan 8.190 nan 0.000 0.475 6 G N 4.858 113.580 108.800 -0.129 0.000 2.849 6 G HA2 0.641 4.602 3.960 0.000 0.000 0.174 6 G HA3 0.641 4.602 3.960 0.000 0.000 0.174 6 G C -0.599 174.231 174.900 -0.117 0.000 1.370 6 G CA -0.596 44.449 45.100 -0.092 0.000 1.040 6 G HN 0.535 nan 8.290 nan 0.000 0.582 7 K N -0.495 119.855 120.400 -0.084 0.000 2.542 7 K HA 0.293 4.613 4.320 0.000 0.000 0.259 7 K C -1.127 175.435 176.600 -0.063 0.000 0.932 7 K CA -0.749 55.491 56.287 -0.078 0.000 0.820 7 K CB 2.888 35.355 32.500 -0.055 0.000 1.345 7 K HN 0.510 nan 8.250 nan 0.000 0.432 8 K N 1.088 121.450 120.400 -0.062 0.000 2.144 8 K HA 0.359 4.679 4.320 0.000 0.000 0.270 8 K C 0.192 176.768 176.600 -0.041 0.000 1.005 8 K CA -0.329 55.925 56.287 -0.055 0.000 0.932 8 K CB 0.928 33.394 32.500 -0.056 0.000 1.021 8 K HN 0.446 nan 8.250 nan 0.000 0.462 9 V N -0.927 118.965 119.914 -0.035 0.000 3.699 9 V HA 0.478 4.598 4.120 0.000 0.000 0.323 9 V C 0.104 176.183 176.094 -0.025 0.000 1.574 9 V CA 0.090 62.374 62.300 -0.027 0.000 1.240 9 V CB -0.108 31.701 31.823 -0.022 0.000 1.014 9 V HN 0.955 nan 8.190 nan 0.000 0.469 10 G N -0.038 108.744 108.800 -0.030 0.000 2.327 10 G HA2 0.522 4.483 3.960 0.000 0.000 0.291 10 G HA3 0.522 4.483 3.960 0.000 0.000 0.291 10 G C -1.853 173.025 174.900 -0.035 0.000 1.290 10 G CA -0.139 44.944 45.100 -0.029 0.000 0.857 10 G HN 0.444 nan 8.290 nan 0.000 0.520 11 M N 0.716 120.295 119.600 -0.036 0.000 2.421 11 M HA 0.657 5.137 4.480 0.000 0.000 0.287 11 M C -0.283 175.989 176.300 -0.046 0.000 1.183 11 M CA -0.349 54.925 55.300 -0.043 0.000 0.916 11 M CB 2.345 34.919 32.600 -0.044 0.000 1.701 11 M HN 1.269 nan 8.290 nan 0.000 0.470 12 T N 0.399 114.918 114.554 -0.058 0.000 2.618 12 T HA 0.836 5.187 4.350 0.000 0.000 0.293 12 T C -1.369 173.270 174.700 -0.102 0.000 1.093 12 T CA -1.108 60.950 62.100 -0.070 0.000 1.061 12 T CB 1.755 70.587 68.868 -0.060 0.000 1.498 12 T HN 0.896 nan 8.240 nan 0.000 0.494 13 R N -0.334 120.073 120.500 -0.156 0.000 2.566 13 R HA 0.709 5.049 4.340 0.000 0.000 0.271 13 R C -1.828 174.278 176.300 -0.324 0.000 1.071 13 R CA -1.045 54.924 56.100 -0.218 0.000 0.915 13 R CB 1.390 31.540 30.300 -0.251 0.000 1.228 13 R HN 0.517 nan 8.270 nan 0.000 0.449 14 I N 3.775 124.186 120.570 -0.266 0.000 2.418 14 I HA 0.334 4.504 4.170 0.000 0.000 0.287 14 I C -0.258 175.751 176.117 -0.181 0.000 1.008 14 I CA -1.124 60.059 61.300 -0.195 0.000 1.104 14 I CB 1.311 39.273 38.000 -0.062 0.000 1.264 14 I HN 0.600 nan 8.210 nan 0.000 0.438 15 F N 4.211 124.157 119.950 -0.007 0.000 2.595 15 F HA 0.237 4.764 4.527 0.000 0.000 0.359 15 F C 1.341 177.138 175.800 -0.005 0.000 1.147 15 F CA 0.331 58.328 58.000 -0.006 0.000 1.341 15 F CB 0.430 39.427 39.000 -0.005 0.000 1.104 15 F HN 0.490 nan 8.300 nan 0.000 0.603 16 T N -2.070 112.602 114.554 0.195 0.000 2.883 16 T HA 0.251 4.601 4.350 0.000 0.000 0.296 16 T C 0.560 175.315 174.700 0.091 0.000 1.117 16 T CA -0.795 61.368 62.100 0.105 0.000 1.006 16 T CB 1.836 70.741 68.868 0.060 0.000 1.191 16 T HN 0.603 nan 8.240 nan 0.000 0.508 17 E N 1.290 121.522 120.200 0.053 0.000 2.268 17 E HA -0.178 4.173 4.350 0.000 0.000 0.195 17 E C 0.927 177.544 176.600 0.028 0.000 0.995 17 E CA 1.512 57.931 56.400 0.031 0.000 0.836 17 E CB -0.513 29.198 29.700 0.017 0.000 0.763 17 E HN 0.894 nan 8.360 nan 0.000 0.491 18 D N -0.037 120.382 120.400 0.033 0.000 2.336 18 D HA 0.056 4.696 4.640 0.000 0.000 0.229 18 D C 0.981 177.302 176.300 0.034 0.000 1.061 18 D CA 0.683 54.700 54.000 0.027 0.000 0.875 18 D CB 0.037 40.849 40.800 0.021 0.000 0.904 18 D HN 0.329 nan 8.370 nan 0.000 0.525 19 G N 0.011 108.843 108.800 0.052 0.000 2.175 19 G HA2 -0.253 3.708 3.960 0.000 0.000 0.244 19 G HA3 -0.253 3.708 3.960 0.000 0.000 0.244 19 G C 0.166 175.112 174.900 0.075 0.000 0.982 19 G CA 0.134 45.272 45.100 0.064 0.000 0.641 19 G HN 0.343 nan 8.290 nan 0.000 0.527 20 V N 0.892 120.843 119.914 0.062 0.000 2.481 20 V HA 0.723 4.843 4.120 0.000 0.000 0.286 20 V C 0.559 176.683 176.094 0.050 0.000 1.042 20 V CA 0.296 62.622 62.300 0.044 0.000 0.928 20 V CB 1.795 33.629 31.823 0.019 0.000 0.986 20 V HN 0.551 nan 8.190 nan 0.000 0.462 21 S N 5.904 121.607 115.700 0.004 0.000 2.622 21 S HA 0.520 4.990 4.470 0.000 0.000 0.283 21 S C -0.372 174.156 174.600 -0.120 0.000 1.197 21 S CA -0.778 57.358 58.200 -0.106 0.000 1.146 21 S CB 0.004 63.024 63.200 -0.300 0.000 1.007 21 S HN 0.620 nan 8.310 nan 0.000 0.478 22 I N 2.603 123.118 120.570 -0.092 0.000 2.575 22 I HA 0.515 4.685 4.170 0.000 0.000 0.285 22 I C -2.153 173.902 176.117 -0.104 0.000 1.085 22 I CA -2.241 59.013 61.300 -0.077 0.000 1.403 22 I CB 0.148 38.116 38.000 -0.054 0.000 1.409 22 I HN 0.304 nan 8.210 nan 0.000 0.557 23 P HA 0.017 nan 4.420 nan 0.000 0.266 23 P C -0.591 176.661 177.300 -0.081 0.000 1.186 23 P CA 0.074 63.121 63.100 -0.088 0.000 0.767 23 P CB 0.798 32.457 31.700 -0.069 0.000 0.820 24 V N 1.763 121.628 119.914 -0.081 0.000 3.147 24 V HA 0.568 4.689 4.120 0.000 0.000 0.306 24 V C -0.301 175.754 176.094 -0.066 0.000 1.209 24 V CA -0.501 61.757 62.300 -0.071 0.000 1.023 24 V CB 2.624 34.403 31.823 -0.072 0.000 1.059 24 V HN 0.577 nan 8.190 nan 0.000 0.435 25 T N 1.254 115.771 114.554 -0.062 0.000 2.991 25 T HA 0.433 4.783 4.350 0.000 0.000 0.303 25 T C -0.818 173.847 174.700 -0.057 0.000 1.015 25 T CA -0.417 61.648 62.100 -0.059 0.000 1.007 25 T CB 1.690 70.521 68.868 -0.062 0.000 1.034 25 T HN 0.382 nan 8.240 nan 0.000 0.446 26 V N 5.060 124.944 119.914 -0.049 0.000 2.284 26 V HA 0.334 4.454 4.120 0.000 0.000 0.260 26 V C 0.298 176.366 176.094 -0.044 0.000 1.084 26 V CA -0.558 61.717 62.300 -0.041 0.000 0.894 26 V CB -0.470 31.334 31.823 -0.032 0.000 1.119 26 V HN 0.760 nan 8.190 nan 0.000 0.484 27 I N 3.642 124.181 120.570 -0.052 0.000 2.428 27 I HA 0.365 4.535 4.170 0.000 0.000 0.289 27 I C 0.456 176.549 176.117 -0.040 0.000 1.019 27 I CA -0.067 61.199 61.300 -0.056 0.000 1.351 27 I CB 1.147 39.099 38.000 -0.080 0.000 1.412 27 I HN 0.566 nan 8.210 nan 0.000 0.513 28 E N 5.935 126.114 120.200 -0.035 0.000 2.155 28 E HA 0.433 4.783 4.350 0.000 0.000 0.264 28 E C -1.251 175.337 176.600 -0.019 0.000 0.886 28 E CA -0.558 55.829 56.400 -0.020 0.000 0.752 28 E CB 1.697 31.387 29.700 -0.017 0.000 1.133 28 E HN 0.377 nan 8.360 nan 0.000 0.414 29 V N 3.668 123.579 119.914 -0.005 0.000 3.134 29 V HA 0.260 4.380 4.120 0.000 0.000 0.313 29 V C 0.233 176.333 176.094 0.010 0.000 1.069 29 V CA -0.213 62.091 62.300 0.007 0.000 1.048 29 V CB 1.455 33.297 31.823 0.031 0.000 1.119 29 V HN 0.894 nan 8.190 nan 0.000 0.461 30 E N -0.454 119.755 120.200 0.016 0.000 2.436 30 E HA 0.532 4.882 4.350 0.000 0.000 0.167 30 E C -0.235 176.376 176.600 0.018 0.000 0.898 30 E CA 0.266 56.674 56.400 0.014 0.000 1.354 30 E CB -0.179 29.526 29.700 0.009 0.000 1.442 30 E HN 1.750 nan 8.360 nan 0.000 0.671 31 A N 0.275 123.112 122.820 0.027 0.000 2.432 31 A HA 0.287 4.608 4.320 0.000 0.000 0.685 31 A C -1.591 176.027 177.584 0.057 0.000 0.138 31 A CA -0.505 51.553 52.037 0.035 0.000 0.030 31 A CB -1.081 17.935 19.000 0.027 0.000 3.969 31 A HN 0.133 nan 8.150 nan 0.000 0.548 32 N N 1.360 120.104 118.700 0.073 0.000 2.682 32 N HA 0.478 5.218 4.740 0.000 0.000 0.252 32 N C -0.224 175.354 175.510 0.113 0.000 1.081 32 N CA -0.600 52.522 53.050 0.121 0.000 0.844 32 N CB 1.166 39.754 38.487 0.169 0.000 1.167 32 N HN 0.741 nan 8.380 nan 0.000 0.523 33 R N 0.735 121.290 120.500 0.092 0.000 2.368 33 R HA 0.456 4.796 4.340 0.000 0.000 0.302 33 R C -0.909 175.445 176.300 0.090 0.000 1.002 33 R CA -0.540 55.606 56.100 0.078 0.000 0.929 33 R CB 0.481 30.812 30.300 0.051 0.000 1.073 33 R HN -0.005 nan 8.270 nan 0.000 0.464 34 V N 4.057 124.022 119.914 0.084 0.000 2.439 34 V HA 0.046 4.167 4.120 0.000 0.000 0.271 34 V C 1.149 177.279 176.094 0.060 0.000 1.040 34 V CA 0.288 62.633 62.300 0.075 0.000 1.002 34 V CB 0.532 32.389 31.823 0.056 0.000 1.000 34 V HN 1.073 nan 8.190 nan 0.000 0.477 35 T N 2.696 117.282 114.554 0.053 0.000 3.166 35 T HA 0.223 4.574 4.350 0.000 0.000 0.182 35 T C 0.351 175.062 174.700 0.018 0.000 0.810 35 T CA -0.532 61.601 62.100 0.055 0.000 1.441 35 T CB 0.004 68.934 68.868 0.103 0.000 2.201 35 T HN 0.463 nan 8.240 nan 0.000 0.414 36 Q N 1.215 121.007 119.800 -0.013 0.000 2.421 36 Q HA 0.646 4.986 4.340 0.000 0.000 0.255 36 Q C -0.446 175.512 176.000 -0.071 0.000 1.013 36 Q CA -0.293 55.478 55.803 -0.053 0.000 0.895 36 Q CB 1.124 29.814 28.738 -0.080 0.000 1.271 36 Q HN 0.415 nan 8.270 nan 0.000 0.460 37 V N 0.641 120.505 119.914 -0.083 0.000 3.040 37 V HA 0.595 4.716 4.120 0.000 0.000 0.312 37 V C -1.316 174.686 176.094 -0.154 0.000 1.115 37 V CA -0.784 61.463 62.300 -0.088 0.000 0.998 37 V CB 2.536 34.339 31.823 -0.034 0.000 1.042 37 V HN 0.738 nan 8.190 nan 0.000 0.433 38 K N 3.196 123.487 120.400 -0.181 0.000 2.535 38 K HA 0.564 4.884 4.320 0.000 0.000 0.250 38 K C -1.745 174.833 176.600 -0.036 0.000 0.948 38 K CA -0.671 55.401 56.287 -0.359 0.000 0.796 38 K CB 1.826 33.969 32.500 -0.594 0.000 1.216 38 K HN 0.758 nan 8.250 nan 0.000 0.432 39 D N 2.174 122.672 120.400 0.164 0.000 2.592 39 D HA 0.248 4.888 4.640 0.000 0.000 0.263 39 D C 0.671 177.127 176.300 0.260 0.000 1.132 39 D CA -0.561 53.550 54.000 0.184 0.000 0.996 39 D CB 1.950 42.817 40.800 0.112 0.000 1.442 39 D HN 0.241 nan 8.370 nan 0.000 0.486 40 L N 0.779 122.084 121.223 0.136 0.000 2.509 40 L HA 0.084 4.424 4.340 0.000 0.000 0.222 40 L C 2.168 179.067 176.870 0.049 0.000 1.123 40 L CA 0.374 55.256 54.840 0.070 0.000 0.856 40 L CB -0.001 42.089 42.059 0.051 0.000 0.985 40 L HN 0.415 nan 8.230 nan 0.000 0.456 41 A N 0.061 122.923 122.820 0.071 0.000 2.121 41 A HA -0.136 4.184 4.320 0.000 0.000 0.218 41 A C 1.522 179.146 177.584 0.068 0.000 1.154 41 A CA 1.533 53.605 52.037 0.059 0.000 0.679 41 A CB -0.384 18.653 19.000 0.061 0.000 0.795 41 A HN 0.472 nan 8.150 nan 0.000 0.458 42 N N -0.376 118.399 118.700 0.125 0.000 2.159 42 N HA 0.173 4.913 4.740 0.000 0.000 0.217 42 N C -1.437 174.080 175.510 0.011 0.000 1.223 42 N CA 0.059 53.204 53.050 0.159 0.000 0.896 42 N CB 0.756 39.430 38.487 0.311 0.000 1.064 42 N HN 0.198 nan 8.380 nan 0.000 0.518 43 D N -1.528 118.803 120.400 -0.115 0.000 10.770 43 D HA -0.073 4.568 4.640 0.000 0.000 0.340 43 D C 1.033 176.879 176.300 -0.756 0.000 3.132 43 D CA 1.573 55.401 54.000 -0.287 0.000 2.696 43 D CB -0.768 39.912 40.800 -0.199 0.000 1.209 43 D HN 0.314 nan 8.370 nan 0.000 0.941 44 G N 0.015 108.513 108.800 -0.505 0.000 2.234 44 G HA2 -0.176 3.784 3.960 0.000 0.000 0.235 44 G HA3 -0.176 3.784 3.960 0.000 0.000 0.235 44 G C -0.152 174.549 174.900 -0.332 0.000 0.997 44 G CA 1.240 46.035 45.100 -0.508 0.000 0.623 44 G HN 1.345 nan 8.290 nan 0.000 0.514 45 Y N -3.089 117.213 120.300 0.002 0.000 2.656 45 Y HA 0.886 5.436 4.550 0.000 0.000 0.334 45 Y C -0.371 175.532 175.900 0.005 0.000 1.179 45 Y CA -2.649 55.453 58.100 0.003 0.000 1.050 45 Y CB 0.747 39.204 38.460 -0.005 0.000 1.308 45 Y HN 0.288 nan 8.280 nan 0.000 0.456 46 R N 1.039 121.690 120.500 0.251 0.000 2.714 46 R HA 0.771 5.112 4.340 0.000 0.000 0.214 46 R C -1.708 174.649 176.300 0.094 0.000 1.474 46 R CA 0.115 56.304 56.100 0.149 0.000 1.435 46 R CB 0.052 30.412 30.300 0.099 0.000 1.517 46 R HN 1.182 nan 8.270 nan 0.000 0.748 47 A N 1.765 124.618 122.820 0.056 0.000 2.298 47 A HA 0.918 5.238 4.320 0.000 0.000 0.302 47 A C -0.256 177.309 177.584 -0.031 0.000 1.177 47 A CA -0.582 51.461 52.037 0.011 0.000 0.912 47 A CB 0.609 19.590 19.000 -0.033 0.000 1.331 47 A HN 0.496 nan 8.150 nan 0.000 0.504 48 I N -3.489 117.055 120.570 -0.043 0.000 2.913 48 I HA 0.712 4.882 4.170 0.000 0.000 0.302 48 I C -1.472 174.530 176.117 -0.191 0.000 1.246 48 I CA -1.017 60.247 61.300 -0.061 0.000 1.010 48 I CB 2.136 40.155 38.000 0.031 0.000 1.259 48 I HN 0.476 nan 8.210 nan 0.000 0.434 49 Q N 2.275 121.976 119.800 -0.166 0.000 2.416 49 Q HA 0.868 5.208 4.340 0.000 0.000 0.281 49 Q C -0.984 174.978 176.000 -0.062 0.000 1.067 49 Q CA -0.684 54.981 55.803 -0.230 0.000 0.809 49 Q CB 3.276 31.900 28.738 -0.189 0.000 1.418 49 Q HN 0.734 nan 8.270 nan 0.000 0.411 50 V N -2.986 116.929 119.914 0.001 0.000 3.203 50 V HA 0.995 5.115 4.120 0.000 0.000 0.305 50 V C -0.800 175.417 176.094 0.206 0.000 1.361 50 V CA -0.645 61.745 62.300 0.149 0.000 1.066 50 V CB 1.737 33.740 31.823 0.299 0.000 1.085 50 V HN 0.939 nan 8.190 nan 0.000 0.456 51 T N -3.260 111.430 114.554 0.227 0.000 2.838 51 T HA 0.772 5.122 4.350 0.000 0.000 0.292 51 T C -0.128 174.701 174.700 0.215 0.000 1.113 51 T CA 0.166 62.385 62.100 0.199 0.000 1.008 51 T CB 1.787 70.679 68.868 0.041 0.000 1.259 51 T HN 0.966 nan 8.240 nan 0.000 0.520 52 T N -0.906 113.748 114.554 0.167 0.000 3.191 52 T HA 0.575 4.925 4.350 0.000 0.000 0.285 52 T C 0.858 175.587 174.700 0.050 0.000 0.887 52 T CA 0.323 62.498 62.100 0.125 0.000 0.881 52 T CB 0.004 68.972 68.868 0.167 0.000 1.217 52 T HN 1.609 nan 8.240 nan 0.000 0.591 53 G N 1.716 110.516 108.800 0.000 0.000 2.750 53 G HA2 0.339 4.300 3.960 0.000 0.000 0.228 53 G HA3 0.339 4.300 3.960 0.000 0.000 0.228 53 G C -0.397 174.482 174.900 -0.035 0.000 1.367 53 G CA -0.448 44.618 45.100 -0.057 0.000 0.871 53 G HN 1.330 nan 8.290 nan 0.000 0.560 54 A N -1.342 121.448 122.820 -0.049 0.000 2.599 54 A HA 0.810 5.130 4.320 0.000 0.000 0.294 54 A C 0.667 178.235 177.584 -0.027 0.000 1.055 54 A CA 0.853 52.874 52.037 -0.027 0.000 0.683 54 A CB 1.192 20.168 19.000 -0.040 0.000 1.278 54 A HN 1.482 nan 8.150 nan 0.000 0.412 55 K N 0.167 120.563 120.400 -0.008 0.000 2.057 55 K HA -0.016 4.304 4.320 0.000 0.000 0.206 55 K C 0.400 176.994 176.600 -0.009 0.000 1.050 55 K CA 1.496 57.780 56.287 -0.006 0.000 0.935 55 K CB -0.100 32.402 32.500 0.004 0.000 0.715 55 K HN 0.597 nan 8.250 nan 0.000 0.439 56 K N -1.547 118.848 120.400 -0.008 0.000 2.395 56 K HA 0.388 4.708 4.320 0.000 0.000 0.245 56 K C -0.876 175.716 176.600 -0.014 0.000 1.017 56 K CA -0.368 55.914 56.287 -0.008 0.000 0.852 56 K CB 1.927 34.428 32.500 0.002 0.000 1.311 56 K HN -0.045 nan 8.250 nan 0.000 0.452 57 A N 1.311 124.125 122.820 -0.010 0.000 2.577 57 A HA 0.141 4.461 4.320 0.000 0.000 0.280 57 A C 0.038 177.629 177.584 0.013 0.000 1.331 57 A CA -0.088 51.946 52.037 -0.005 0.000 0.935 57 A CB -0.410 18.584 19.000 -0.008 0.000 1.082 57 A HN 0.605 nan 8.150 nan 0.000 0.525 58 N N -0.189 118.520 118.700 0.014 0.000 2.145 58 N HA 0.020 4.761 4.740 0.000 0.000 0.219 58 N C 1.178 176.702 175.510 0.023 0.000 1.266 58 N CA 0.288 53.349 53.050 0.019 0.000 0.902 58 N CB 0.185 38.680 38.487 0.014 0.000 1.078 58 N HN 0.744 nan 8.380 nan 0.000 0.513 59 R N 0.361 120.876 120.500 0.024 0.000 2.334 59 R HA 0.254 4.594 4.340 0.000 0.000 0.216 59 R C 0.328 176.653 176.300 0.042 0.000 0.905 59 R CA 0.001 56.118 56.100 0.028 0.000 1.064 59 R CB 0.041 30.355 30.300 0.023 0.000 1.046 59 R HN -0.045 nan 8.270 nan 0.000 0.508 60 V N -2.156 117.790 119.914 0.054 0.000 3.102 60 V HA 0.589 4.709 4.120 0.000 0.000 0.312 60 V C 0.091 176.231 176.094 0.077 0.000 1.135 60 V CA -0.953 61.395 62.300 0.081 0.000 1.022 60 V CB 1.705 33.611 31.823 0.138 0.000 1.056 60 V HN 0.226 nan 8.190 nan 0.000 0.436 61 T N -1.147 113.453 114.554 0.076 0.000 2.862 61 T HA 0.440 4.791 4.350 0.000 0.000 0.276 61 T C 0.800 175.538 174.700 0.063 0.000 0.974 61 T CA -0.330 61.800 62.100 0.051 0.000 0.966 61 T CB 1.238 70.122 68.868 0.027 0.000 1.072 61 T HN 0.747 nan 8.240 nan 0.000 0.538 62 K N 0.623 121.047 120.400 0.040 0.000 2.057 62 K HA -0.031 4.289 4.320 0.000 0.000 0.207 62 K C -0.599 176.020 176.600 0.031 0.000 1.049 62 K CA 1.242 57.553 56.287 0.039 0.000 0.931 62 K CB -1.153 31.360 32.500 0.021 0.000 0.714 62 K HN 0.519 nan 8.250 nan 0.000 0.440 63 P HA -0.147 nan 4.420 nan 0.000 0.215 63 P C 0.123 177.389 177.300 -0.057 0.000 1.153 63 P CA 1.261 64.329 63.100 -0.054 0.000 0.853 63 P CB 0.046 31.688 31.700 -0.097 0.000 0.788 64 E N -0.575 119.637 120.200 0.020 0.000 2.515 64 E HA 0.345 4.696 4.350 0.000 0.000 0.315 64 E C 0.813 177.637 176.600 0.373 0.000 1.523 64 E CA -0.104 56.397 56.400 0.168 0.000 1.704 64 E CB -0.371 29.426 29.700 0.161 0.000 1.395 64 E HN 0.245 nan 8.360 nan 0.000 0.490 65 A N -0.887 122.134 122.820 0.334 0.000 1.781 65 A HA 0.198 4.519 4.320 0.000 0.000 0.180 65 A C 1.789 179.503 177.584 0.218 0.000 1.996 65 A CA 0.408 52.639 52.037 0.323 0.000 1.576 65 A CB -0.482 18.623 19.000 0.175 0.000 1.609 65 A HN 0.385 nan 8.150 nan 0.000 0.304 66 G N 0.919 109.812 108.800 0.156 0.000 2.484 66 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 66 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 66 G C 1.503 176.439 174.900 0.059 0.000 1.219 66 G CA 1.786 46.939 45.100 0.088 0.000 0.791 66 G HN 0.851 nan 8.290 nan 0.000 0.550 67 H N 0.345 119.301 119.070 -0.189 0.000 2.390 67 H HA -0.090 4.467 4.556 0.000 0.000 0.298 67 H C 2.292 177.496 175.328 -0.207 0.000 1.106 67 H CA 1.564 57.449 56.048 -0.271 0.000 1.297 67 H CB -1.131 28.384 29.762 -0.412 0.000 1.375 67 H HN 0.454 nan 8.280 nan 0.000 0.509 68 F N 1.677 121.346 119.950 -0.468 0.000 2.031 68 F HA -0.082 4.445 4.527 0.000 0.000 0.295 68 F C 3.308 179.022 175.800 -0.142 0.000 1.133 68 F CA 1.019 58.810 58.000 -0.348 0.000 1.188 68 F CB -0.657 38.148 39.000 -0.325 0.000 0.974 68 F HN 0.320 nan 8.300 nan 0.000 0.473 69 A N -0.281 122.615 122.820 0.126 0.000 2.032 69 A HA -0.252 4.068 4.320 0.000 0.000 0.221 69 A C 1.815 179.425 177.584 0.042 0.000 1.165 69 A CA 1.415 53.494 52.037 0.070 0.000 0.645 69 A CB -0.839 18.196 19.000 0.059 0.000 0.807 69 A HN 0.328 nan 8.150 nan 0.000 0.453 70 K N -0.366 120.053 120.400 0.031 0.000 3.025 70 K HA 0.322 4.642 4.320 0.000 0.000 0.260 70 K C 0.070 176.682 176.600 0.021 0.000 1.023 70 K CA 0.551 56.850 56.287 0.020 0.000 1.194 70 K CB -0.508 31.999 32.500 0.013 0.000 1.094 70 K HN 0.442 nan 8.250 nan 0.000 0.460 71 A N -0.200 122.639 122.820 0.031 0.000 2.346 71 A HA 0.321 4.641 4.320 0.000 0.000 0.221 71 A C 0.154 177.761 177.584 0.040 0.000 2.692 71 A CA -0.145 51.913 52.037 0.036 0.000 1.734 71 A CB -0.679 18.343 19.000 0.036 0.000 0.465 71 A HN 0.517 nan 8.150 nan 0.000 0.705 72 G N -1.225 107.595 108.800 0.034 0.000 2.795 72 G HA2 0.278 4.238 3.960 0.000 0.000 0.664 72 G HA3 0.278 4.238 3.960 0.000 0.000 0.664 72 G C -0.159 174.754 174.900 0.021 0.000 1.381 72 G CA 0.109 45.224 45.100 0.025 0.000 0.853 72 G HN 1.846 nan 8.290 nan 0.000 0.545 73 V N 0.838 120.753 119.914 0.001 0.000 2.483 73 V HA 0.862 4.982 4.120 0.000 0.000 0.295 73 V C 0.698 176.757 176.094 -0.059 0.000 1.035 73 V CA 0.928 63.214 62.300 -0.024 0.000 0.896 73 V CB 1.481 33.293 31.823 -0.019 0.000 0.986 73 V HN 1.596 nan 8.190 nan 0.000 0.447 74 E N 4.945 125.069 120.200 -0.127 0.000 2.321 74 E HA 0.274 4.624 4.350 0.000 0.000 0.158 74 E C 0.116 176.580 176.600 -0.227 0.000 0.877 74 E CA 0.472 56.791 56.400 -0.135 0.000 1.344 74 E CB -0.476 29.165 29.700 -0.098 0.000 1.630 74 E HN 2.064 nan 8.360 nan 0.000 0.669 75 A N -0.024 122.567 122.820 -0.382 0.000 6.474 75 A HA 0.339 4.660 4.320 0.000 0.000 0.222 75 A C 0.486 177.565 177.584 -0.841 0.000 2.357 75 A CA 0.682 52.412 52.037 -0.513 0.000 0.689 75 A CB -1.630 17.218 19.000 -0.252 0.000 0.859 75 A HN 1.565 nan 8.150 nan 0.000 0.354 76 G N -1.936 106.486 108.800 -0.629 0.000 2.433 76 G HA2 0.640 4.600 3.960 0.000 0.000 0.306 76 G HA3 0.640 4.600 3.960 0.000 0.000 0.306 76 G C -0.290 174.551 174.900 -0.099 0.000 1.627 76 G CA 0.494 45.359 45.100 -0.391 0.000 0.893 76 G HN 1.992 nan 8.290 nan 0.000 0.648 77 R N 0.833 121.369 120.500 0.059 0.000 2.365 77 R HA 0.588 4.929 4.340 0.000 0.000 0.223 77 R C 0.878 177.253 176.300 0.125 0.000 0.899 77 R CA 0.440 56.611 56.100 0.118 0.000 1.059 77 R CB 1.048 31.438 30.300 0.151 0.000 1.086 77 R HN 1.219 nan 8.270 nan 0.000 0.522 78 G N 0.371 109.199 108.800 0.045 0.000 2.495 78 G HA2 0.487 4.447 3.960 0.000 0.000 0.294 78 G HA3 0.487 4.447 3.960 0.000 0.000 0.294 78 G C -2.190 172.232 174.900 -0.797 0.000 1.397 78 G CA -0.721 44.068 45.100 -0.518 0.000 0.790 78 G HN -0.034 nan 8.290 nan 0.000 0.486 79 L N -0.012 120.367 121.223 -1.406 0.000 2.493 79 L HA 0.627 4.968 4.340 0.000 0.000 0.265 79 L C -1.459 174.706 176.870 -1.176 0.000 0.954 79 L CA -0.720 53.638 54.840 -0.804 0.000 0.844 79 L CB 1.808 43.612 42.059 -0.425 0.000 1.302 79 L HN 0.702 nan 8.230 nan 0.000 0.405 80 W N 2.343 123.499 121.300 -0.240 0.000 2.968 80 W HA 0.295 4.956 4.660 0.000 0.000 0.337 80 W C 0.100 176.146 176.519 -0.788 0.000 1.060 80 W CA -0.818 56.330 57.345 -0.329 0.000 1.240 80 W CB 2.364 31.743 29.460 -0.135 0.000 1.370 80 W HN 0.616 nan 8.180 nan 0.000 0.459 81 E N 1.295 121.287 120.200 -0.347 0.000 2.442 81 E HA 0.248 4.599 4.350 0.000 0.000 0.262 81 E C -1.246 175.201 176.600 -0.257 0.000 1.004 81 E CA 0.585 56.795 56.400 -0.315 0.000 0.928 81 E CB 0.377 30.014 29.700 -0.104 0.000 0.937 81 E HN 0.130 nan 8.360 nan 0.000 0.446 82 F N 1.456 121.450 119.950 0.073 0.000 2.941 82 F HA 0.311 4.838 4.527 0.000 0.000 0.359 82 F C -0.007 175.821 175.800 0.047 0.000 1.231 82 F CA -1.143 56.899 58.000 0.070 0.000 1.089 82 F CB 1.070 40.113 39.000 0.071 0.000 1.407 82 F HN 0.342 nan 8.300 nan 0.000 0.538 83 R N 3.086 123.712 120.500 0.211 0.000 2.638 83 R HA 0.532 4.873 4.340 0.000 0.000 0.268 83 R C -1.014 175.359 176.300 0.121 0.000 1.006 83 R CA 0.230 56.412 56.100 0.137 0.000 1.088 83 R CB 0.189 30.554 30.300 0.109 0.000 0.950 83 R HN 0.620 nan 8.270 nan 0.000 0.419 84 L N 0.308 121.583 121.223 0.086 0.000 2.775 84 L HA 0.729 5.069 4.340 0.000 0.000 0.263 84 L C -0.565 176.333 176.870 0.046 0.000 1.017 84 L CA -0.359 54.517 54.840 0.060 0.000 0.891 84 L CB 1.386 43.474 42.059 0.048 0.000 1.482 84 L HN 0.515 nan 8.230 nan 0.000 0.410 85 A N -1.223 121.618 122.820 0.035 0.000 2.263 85 A HA 0.685 5.006 4.320 0.000 0.000 0.200 85 A C 0.371 177.971 177.584 0.027 0.000 1.428 85 A CA 0.258 52.315 52.037 0.033 0.000 1.050 85 A CB 0.271 19.291 19.000 0.033 0.000 1.226 85 A HN 0.704 nan 8.150 nan 0.000 0.501 86 E N -1.822 118.391 120.200 0.021 0.000 2.449 86 E HA 0.492 4.843 4.350 0.000 0.000 0.278 86 E C -0.197 176.407 176.600 0.007 0.000 0.992 86 E CA -0.109 56.303 56.400 0.019 0.000 0.807 86 E CB 1.396 31.110 29.700 0.024 0.000 1.350 86 E HN 1.019 nan 8.360 nan 0.000 0.462 87 G N 1.636 110.438 108.800 0.003 0.000 2.255 87 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 87 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 87 G C -0.203 174.660 174.900 -0.061 0.000 1.083 87 G CA -0.220 44.870 45.100 -0.016 0.000 0.826 87 G HN 0.214 nan 8.290 nan 0.000 0.493 88 E N 0.690 120.851 120.200 -0.065 0.000 2.452 88 E HA 0.332 4.682 4.350 0.000 0.000 0.261 88 E C 0.752 176.979 176.600 -0.621 0.000 0.987 88 E CA 0.582 56.856 56.400 -0.209 0.000 0.926 88 E CB 0.781 30.475 29.700 -0.010 0.000 0.934 88 E HN 0.607 nan 8.360 nan 0.000 0.452 89 E N 1.373 121.011 120.200 -0.936 0.000 2.445 89 E HA 0.593 4.944 4.350 0.000 0.000 0.273 89 E C -0.506 175.313 176.600 -1.301 0.000 0.961 89 E CA -0.750 54.918 56.400 -1.220 0.000 0.807 89 E CB 1.237 30.686 29.700 -0.418 0.000 1.362 89 E HN 0.255 nan 8.360 nan 0.000 0.453 90 F N -1.220 118.751 119.950 0.034 0.000 2.643 90 F HA 0.262 4.790 4.527 0.000 0.000 0.314 90 F C 1.430 177.246 175.800 0.026 0.000 1.096 90 F CA -0.832 57.183 58.000 0.026 0.000 0.953 90 F CB 1.894 40.907 39.000 0.020 0.000 1.345 90 F HN 0.336 nan 8.300 nan 0.000 0.468 91 T N 0.360 115.029 114.554 0.192 0.000 3.043 91 T HA 0.096 4.446 4.350 0.000 0.000 0.263 91 T C 0.393 175.143 174.700 0.084 0.000 1.094 91 T CA 0.494 62.651 62.100 0.095 0.000 1.127 91 T CB -0.040 68.869 68.868 0.068 0.000 0.905 91 T HN 0.224 nan 8.240 nan 0.000 0.490 92 V N 2.380 122.357 119.914 0.105 0.000 2.655 92 V HA 0.406 4.526 4.120 0.000 0.000 0.300 92 V C 1.501 177.645 176.094 0.083 0.000 1.044 92 V CA -0.589 61.760 62.300 0.083 0.000 1.095 92 V CB 0.303 32.172 31.823 0.076 0.000 0.952 92 V HN 0.470 nan 8.190 nan 0.000 0.485 93 G N 3.243 112.081 108.800 0.063 0.000 2.568 93 G HA2 0.203 4.163 3.960 0.000 0.000 0.231 93 G HA3 0.203 4.163 3.960 0.000 0.000 0.231 93 G C 0.389 175.327 174.900 0.063 0.000 1.261 93 G CA -0.069 45.066 45.100 0.059 0.000 0.855 93 G HN 0.727 nan 8.290 nan 0.000 0.576 94 Q N -0.540 119.296 119.800 0.060 0.000 2.237 94 Q HA 0.102 4.443 4.340 0.000 0.000 0.254 94 Q C 1.136 177.162 176.000 0.043 0.000 0.771 94 Q CA 0.571 56.411 55.803 0.060 0.000 0.958 94 Q CB 0.441 29.218 28.738 0.065 0.000 1.202 94 Q HN 0.851 nan 8.270 nan 0.000 0.492 95 S N 1.122 116.847 115.700 0.042 0.000 3.706 95 S HA -0.159 4.312 4.470 0.000 0.000 0.363 95 S C 0.343 174.958 174.600 0.025 0.000 0.999 95 S CA 0.275 58.496 58.200 0.034 0.000 1.143 95 S CB -2.023 61.191 63.200 0.024 0.000 0.902 95 S HN 0.437 nan 8.310 nan 0.000 0.476 96 I N 0.209 120.794 120.570 0.025 0.000 2.764 96 I HA 0.735 4.905 4.170 0.000 0.000 0.294 96 I C 0.610 176.722 176.117 -0.010 0.000 1.045 96 I CA -0.167 61.129 61.300 -0.007 0.000 1.340 96 I CB 1.564 39.548 38.000 -0.026 0.000 1.436 96 I HN 0.422 nan 8.210 nan 0.000 0.567 97 S N 2.650 118.323 115.700 -0.045 0.000 2.874 97 S HA 0.376 4.847 4.470 0.000 0.000 0.318 97 S C 1.040 175.610 174.600 -0.050 0.000 1.109 97 S CA -0.174 58.014 58.200 -0.020 0.000 0.878 97 S CB 0.982 64.178 63.200 -0.006 0.000 1.307 97 S HN 0.907 nan 8.310 nan 0.000 0.592 98 V N 0.142 120.082 119.914 0.043 0.000 2.636 98 V HA -0.248 3.872 4.120 0.000 0.000 0.258 98 V C 2.306 178.342 176.094 -0.098 0.000 1.092 98 V CA 2.359 64.737 62.300 0.130 0.000 1.110 98 V CB -2.007 29.916 31.823 0.167 0.000 0.685 98 V HN 0.974 nan 8.190 nan 0.000 0.481 99 E N 1.123 121.232 120.200 -0.151 0.000 2.160 99 E HA -0.236 4.114 4.350 0.000 0.000 0.195 99 E C 2.115 178.557 176.600 -0.263 0.000 0.991 99 E CA 1.824 58.134 56.400 -0.149 0.000 0.810 99 E CB -0.676 28.962 29.700 -0.104 0.000 0.742 99 E HN 0.625 nan 8.360 nan 0.000 0.466 100 L N 0.161 121.086 121.223 -0.498 0.000 2.010 100 L HA -0.211 4.129 4.340 0.000 0.000 0.219 100 L C 2.063 178.581 176.870 -0.587 0.000 1.077 100 L CA 1.673 56.106 54.840 -0.677 0.000 0.773 100 L CB -0.637 40.647 42.059 -1.291 0.000 0.892 100 L HN 0.162 nan 8.230 nan 0.000 0.436 101 F N -0.522 119.404 119.950 -0.041 0.000 2.697 101 F HA 0.173 4.700 4.527 0.000 0.000 0.297 101 F C 1.561 177.344 175.800 -0.029 0.000 1.203 101 F CA -0.186 57.790 58.000 -0.040 0.000 1.421 101 F CB -0.251 38.720 39.000 -0.047 0.000 1.033 101 F HN -0.003 nan 8.300 nan 0.000 0.512 102 A N -0.626 122.211 122.820 0.030 0.000 2.460 102 A HA 0.190 4.511 4.320 0.000 0.000 0.258 102 A C 0.827 178.418 177.584 0.011 0.000 1.300 102 A CA 0.023 52.075 52.037 0.025 0.000 0.913 102 A CB -0.101 18.896 19.000 -0.005 0.000 1.031 102 A HN 0.293 nan 8.150 nan 0.000 0.512 103 D N -0.912 119.497 120.400 0.015 0.000 2.583 103 D HA 0.211 4.851 4.640 0.000 0.000 0.282 103 D C -0.582 175.736 176.300 0.030 0.000 1.485 103 D CA 0.354 54.359 54.000 0.008 0.000 0.834 103 D CB 1.079 41.870 40.800 -0.015 0.000 1.258 103 D HN 0.109 nan 8.370 nan 0.000 0.470 104 V N 1.261 121.219 119.914 0.072 0.000 3.001 104 V HA 0.468 4.588 4.120 0.000 0.000 0.314 104 V C 0.106 176.249 176.094 0.083 0.000 1.099 104 V CA -0.670 61.689 62.300 0.098 0.000 0.989 104 V CB 2.828 34.768 31.823 0.195 0.000 1.040 104 V HN 0.092 nan 8.190 nan 0.000 0.434 105 K N 1.051 121.479 120.400 0.048 0.000 2.744 105 K HA 0.363 4.683 4.320 0.000 0.000 0.165 105 K C -0.036 176.565 176.600 0.001 0.000 1.171 105 K CA -0.430 55.870 56.287 0.022 0.000 1.150 105 K CB 0.572 33.083 32.500 0.018 0.000 0.862 105 K HN 0.467 nan 8.250 nan 0.000 0.460 106 K N 1.099 121.494 120.400 -0.009 0.000 2.757 106 K HA 0.142 4.462 4.320 0.000 0.000 0.201 106 K C 0.330 176.900 176.600 -0.050 0.000 1.495 106 K CA 1.329 57.603 56.287 -0.023 0.000 1.090 106 K CB 0.551 33.044 32.500 -0.012 0.000 1.796 106 K HN 0.358 nan 8.250 nan 0.000 0.523 107 V N -0.853 119.023 119.914 -0.065 0.000 3.912 107 V HA -0.278 3.842 4.120 0.000 0.000 0.553 107 V C -0.375 175.653 176.094 -0.110 0.000 0.768 107 V CA 1.606 63.827 62.300 -0.132 0.000 2.131 107 V CB -1.065 30.599 31.823 -0.264 0.000 2.490 107 V HN 0.521 nan 8.190 nan 0.000 0.525 108 D N -1.400 118.919 120.400 -0.135 0.000 2.954 108 D HA 0.427 5.067 4.640 0.000 0.000 0.266 108 D C 0.126 176.361 176.300 -0.109 0.000 1.277 108 D CA 1.120 55.062 54.000 -0.096 0.000 1.130 108 D CB 1.106 41.863 40.800 -0.072 0.000 1.440 108 D HN 1.550 nan 8.370 nan 0.000 0.427 109 V N 1.546 121.373 119.914 -0.145 0.000 3.480 109 V HA -0.158 3.962 4.120 0.000 0.000 0.494 109 V C -0.866 175.168 176.094 -0.101 0.000 0.682 109 V CA 0.513 62.727 62.300 -0.144 0.000 2.039 109 V CB -1.114 30.626 31.823 -0.138 0.000 2.474 109 V HN 0.302 nan 8.190 nan 0.000 0.505 110 T N 4.258 118.753 114.554 -0.098 0.000 3.296 110 T HA 0.606 4.956 4.350 0.000 0.000 0.333 110 T C 0.533 175.191 174.700 -0.070 0.000 1.280 110 T CA 0.175 62.237 62.100 -0.063 0.000 1.558 110 T CB 1.179 70.027 68.868 -0.033 0.000 0.929 110 T HN 1.286 nan 8.240 nan 0.000 0.596 111 G N 1.305 110.062 108.800 -0.073 0.000 2.773 111 G HA2 0.713 4.674 3.960 0.000 0.000 0.186 111 G HA3 0.713 4.674 3.960 0.000 0.000 0.186 111 G C -0.159 174.712 174.900 -0.048 0.000 1.411 111 G CA -0.523 44.530 45.100 -0.079 0.000 1.054 111 G HN 0.598 nan 8.290 nan 0.000 0.579 112 T N -1.825 112.704 114.554 -0.043 0.000 2.824 112 T HA 0.576 4.927 4.350 0.000 0.000 0.282 112 T C 0.228 174.908 174.700 -0.034 0.000 0.993 112 T CA -0.010 62.075 62.100 -0.025 0.000 0.967 112 T CB 1.310 70.174 68.868 -0.007 0.000 0.960 112 T HN 0.929 nan 8.240 nan 0.000 0.441 113 S N 2.730 118.409 115.700 -0.036 0.000 2.584 113 S HA 0.205 4.675 4.470 0.000 0.000 0.270 113 S C 1.310 175.880 174.600 -0.049 0.000 1.346 113 S CA -0.592 57.580 58.200 -0.047 0.000 1.018 113 S CB 0.845 64.012 63.200 -0.055 0.000 0.899 113 S HN 1.005 nan 8.310 nan 0.000 0.542 114 K N 1.479 121.845 120.400 -0.057 0.000 2.098 114 K HA 0.306 4.626 4.320 0.000 0.000 0.203 114 K C 1.076 177.632 176.600 -0.072 0.000 1.051 114 K CA 0.346 56.600 56.287 -0.055 0.000 0.957 114 K CB -1.351 31.118 32.500 -0.051 0.000 0.738 114 K HN 1.229 nan 8.250 nan 0.000 0.447 115 G N 1.489 110.229 108.800 -0.100 0.000 2.819 115 G HA2 -0.239 3.721 3.960 0.000 0.000 0.682 115 G HA3 -0.239 3.721 3.960 0.000 0.000 0.682 115 G C -0.226 174.563 174.900 -0.185 0.000 1.481 115 G CA 0.050 45.059 45.100 -0.152 0.000 0.904 115 G HN 0.291 nan 8.290 nan 0.000 0.563 116 K N 0.562 120.768 120.400 -0.324 0.000 2.474 116 K HA 0.414 4.734 4.320 0.000 0.000 0.202 116 K C 1.710 177.893 176.600 -0.695 0.000 1.248 116 K CA 0.928 56.944 56.287 -0.452 0.000 0.946 116 K CB 1.296 33.408 32.500 -0.646 0.000 1.102 116 K HN 1.969 nan 8.250 nan 0.000 0.541 117 G N 1.770 110.158 108.800 -0.687 0.000 2.539 117 G HA2 -0.335 3.625 3.960 0.000 0.000 0.230 117 G HA3 -0.335 3.625 3.960 0.000 0.000 0.230 117 G C 0.860 175.495 174.900 -0.442 0.000 1.758 117 G CA 0.038 44.885 45.100 -0.421 0.000 1.433 117 G HN 0.117 nan 8.290 nan 0.000 0.494 118 F N 1.361 121.293 119.950 -0.030 0.000 2.118 118 F HA 0.197 4.724 4.527 0.000 0.000 0.297 118 F C 2.148 177.931 175.800 -0.027 0.000 1.061 118 F CA 1.841 59.828 58.000 -0.022 0.000 1.268 118 F CB -1.362 37.625 39.000 -0.022 0.000 1.019 118 F HN 2.197 nan 8.300 nan 0.000 0.492 119 A N 0.297 123.053 122.820 -0.106 0.000 6.082 119 A HA 0.250 4.570 4.320 0.000 0.000 0.269 119 A C 0.634 178.295 177.584 0.128 0.000 2.078 119 A CA 1.352 53.337 52.037 -0.086 0.000 0.711 119 A CB -1.926 16.998 19.000 -0.127 0.000 1.114 119 A HN 2.609 nan 8.150 nan 0.000 0.371 120 G N -3.379 105.447 108.800 0.043 0.000 2.326 120 G HA2 0.634 4.594 3.960 0.000 0.000 0.478 120 G HA3 0.634 4.594 3.960 0.000 0.000 0.478 120 G C -0.144 174.780 174.900 0.040 0.000 1.551 120 G CA 0.492 45.651 45.100 0.099 0.000 0.946 120 G HN 2.844 nan 8.290 nan 0.000 0.671 121 T N -0.514 114.078 114.554 0.063 0.000 2.916 121 T HA 0.549 4.899 4.350 0.000 0.000 0.303 121 T C 1.466 176.111 174.700 -0.091 0.000 1.025 121 T CA 0.976 63.001 62.100 -0.125 0.000 1.142 121 T CB 1.582 70.337 68.868 -0.188 0.000 0.947 121 T HN 2.211 nan 8.240 nan 0.000 0.544 122 V N 1.457 121.276 119.914 -0.158 0.000 0.451 122 V HA -0.294 3.826 4.120 0.000 0.000 0.092 122 V C 2.094 178.161 176.094 -0.046 0.000 2.521 122 V CA 1.762 64.058 62.300 -0.006 0.000 3.704 122 V CB -1.606 30.259 31.823 0.070 0.000 0.977 122 V HN 0.976 nan 8.190 nan 0.000 1.027 123 K N -0.287 120.079 120.400 -0.057 0.000 2.432 123 K HA 0.036 4.356 4.320 0.000 0.000 0.196 123 K C 1.903 178.399 176.600 -0.173 0.000 1.038 123 K CA 1.399 57.654 56.287 -0.054 0.000 0.986 123 K CB 0.068 32.589 32.500 0.035 0.000 0.782 123 K HN 0.564 nan 8.250 nan 0.000 0.485 124 R N -1.019 119.280 120.500 -0.335 0.000 2.561 124 R HA 0.089 4.429 4.340 0.000 0.000 0.213 124 R C 0.326 176.220 176.300 -0.677 0.000 0.885 124 R CA 0.260 55.984 56.100 -0.626 0.000 1.002 124 R CB -0.061 29.610 30.300 -1.048 0.000 1.432 124 R HN 0.125 nan 8.270 nan 0.000 0.651 125 W N 1.724 122.874 121.300 -0.251 0.000 3.008 125 W HA 0.398 5.058 4.660 0.000 0.000 0.355 125 W C -0.327 176.100 176.519 -0.154 0.000 1.095 125 W CA -0.353 56.818 57.345 -0.292 0.000 1.738 125 W CB 0.694 29.761 29.460 -0.655 0.000 1.091 125 W HN -0.028 nan 8.180 nan 0.000 0.574 126 N N 0.309 119.031 118.700 0.037 0.000 2.780 126 N HA -0.193 4.547 4.740 0.000 0.000 0.247 126 N C -0.573 175.134 175.510 0.328 0.000 1.076 126 N CA 1.029 54.164 53.050 0.141 0.000 0.688 126 N CB -2.278 36.287 38.487 0.131 0.000 0.957 126 N HN 0.227 nan 8.380 nan 0.000 0.551 127 F N 0.495 120.521 119.950 0.128 0.000 2.364 127 F HA 0.390 4.917 4.527 0.001 0.000 0.316 127 F C 1.728 177.574 175.800 0.077 0.000 1.133 127 F CA -1.178 56.882 58.000 0.101 0.000 1.051 127 F CB 0.903 39.968 39.000 0.108 0.000 1.342 127 F HN -0.340 nan 8.300 nan 0.000 0.507 128 R N -0.035 120.619 120.500 0.257 0.000 2.560 128 R HA 0.316 4.656 4.340 0.000 0.000 0.270 128 R C -0.844 175.545 176.300 0.150 0.000 1.074 128 R CA -0.278 55.914 56.100 0.153 0.000 1.140 128 R CB 0.827 31.183 30.300 0.094 0.000 1.073 128 R HN 0.477 nan 8.270 nan 0.000 0.527 129 T N 3.180 117.803 114.554 0.116 0.000 2.779 129 T HA 0.254 4.604 4.350 0.000 0.000 0.280 129 T C -0.539 174.221 174.700 0.101 0.000 0.987 129 T CA -0.807 61.365 62.100 0.120 0.000 0.966 129 T CB 1.236 70.175 68.868 0.118 0.000 0.933 129 T HN 0.477 nan 8.240 nan 0.000 0.442 130 Q N 1.632 121.491 119.800 0.098 0.000 2.590 130 Q HA 0.359 4.699 4.340 0.000 0.000 0.295 130 Q C -1.344 174.687 176.000 0.052 0.000 0.973 130 Q CA -0.734 55.112 55.803 0.071 0.000 0.768 130 Q CB 0.728 29.494 28.738 0.046 0.000 1.479 130 Q HN 0.599 nan 8.270 nan 0.000 0.419 131 D N 0.112 120.542 120.400 0.051 0.000 2.699 131 D HA -0.186 4.455 4.640 0.000 0.000 0.239 131 D C 0.844 177.176 176.300 0.054 0.000 1.136 131 D CA 1.041 55.059 54.000 0.030 0.000 0.668 131 D CB -1.010 39.752 40.800 -0.064 0.000 1.060 131 D HN 0.718 nan 8.370 nan 0.000 0.429 132 A N -0.062 122.858 122.820 0.167 0.000 1.865 132 A HA -0.143 4.177 4.320 0.000 0.000 0.217 132 A C 2.140 179.877 177.584 0.256 0.000 1.191 132 A CA 2.646 54.844 52.037 0.269 0.000 0.623 132 A CB 0.124 19.218 19.000 0.157 0.000 0.826 132 A HN 0.424 nan 8.150 nan 0.000 0.444 133 T N -4.245 110.406 114.554 0.162 0.000 3.191 133 T HA 0.115 4.466 4.350 0.000 0.000 0.285 133 T C -0.057 174.702 174.700 0.099 0.000 0.887 133 T CA -0.084 62.086 62.100 0.117 0.000 0.881 133 T CB -0.162 68.759 68.868 0.089 0.000 1.217 133 T HN 0.493 nan 8.240 nan 0.000 0.591 134 H N 1.128 120.220 119.070 0.035 0.000 3.045 134 H HA 0.485 5.041 4.556 -0.000 0.000 0.254 134 H C 1.145 176.478 175.328 0.008 0.000 1.747 134 H CA 1.239 57.298 56.048 0.019 0.000 1.444 134 H CB -0.741 29.031 29.762 0.018 0.000 1.778 134 H HN 0.476 nan 8.280 nan 0.000 0.544 135 G N 3.384 112.101 108.800 -0.137 0.000 2.291 135 G HA2 -0.316 3.644 3.960 0.000 0.000 0.271 135 G HA3 -0.316 3.644 3.960 0.000 0.000 0.271 135 G C -0.091 174.783 174.900 -0.043 0.000 1.099 135 G CA 0.032 45.074 45.100 -0.096 0.000 0.919 135 G HN 0.744 nan 8.290 nan 0.000 0.496 136 N N -0.004 118.680 118.700 -0.027 0.000 2.525 136 N HA 0.601 5.341 4.740 0.000 0.000 0.271 136 N C 0.231 175.718 175.510 -0.038 0.000 1.194 136 N CA 0.606 53.632 53.050 -0.040 0.000 0.964 136 N CB 0.782 39.293 38.487 0.041 0.000 1.126 136 N HN 0.242 nan 8.380 nan 0.000 0.452 137 S N 2.346 118.007 115.700 -0.064 0.000 2.930 137 S HA 0.227 4.697 4.470 0.000 0.000 0.138 137 S C 0.162 174.726 174.600 -0.059 0.000 0.769 137 S CA -0.392 57.784 58.200 -0.039 0.000 0.888 137 S CB -0.857 62.325 63.200 -0.032 0.000 1.618 137 S HN 0.709 nan 8.310 nan 0.000 0.551 138 L N -0.975 120.214 121.223 -0.056 0.000 2.962 138 L HA -0.159 4.182 4.340 0.000 0.000 0.424 138 L C 0.794 177.572 176.870 -0.155 0.000 0.702 138 L CA 0.991 55.805 54.840 -0.044 0.000 3.054 138 L CB -1.465 40.588 42.059 -0.011 0.000 0.739 138 L HN 0.561 nan 8.230 nan 0.000 0.730 139 S N 0.221 115.742 115.700 -0.297 0.000 2.443 139 S HA 0.319 4.789 4.470 0.000 0.000 0.284 139 S C 0.504 174.731 174.600 -0.622 0.000 1.206 139 S CA 0.015 58.036 58.200 -0.298 0.000 1.074 139 S CB 0.172 63.269 63.200 -0.172 0.000 0.963 139 S HN 0.361 nan 8.310 nan 0.000 0.501 140 H N 4.408 123.508 119.070 0.051 0.000 3.541 140 H HA 0.231 4.787 4.556 0.001 0.000 0.121 140 H C 0.776 176.145 175.328 0.069 0.000 1.206 140 H CA -0.177 55.903 56.048 0.053 0.000 1.090 140 H CB 0.024 29.810 29.762 0.039 0.000 0.943 140 H HN 0.538 nan 8.280 nan 0.000 0.220 141 R N 2.313 122.950 120.500 0.228 0.000 2.427 141 R HA 0.204 4.544 4.340 0.000 0.000 0.262 141 R C 0.515 176.900 176.300 0.143 0.000 0.943 141 R CA 0.001 56.196 56.100 0.158 0.000 1.081 141 R CB 0.711 31.081 30.300 0.117 0.000 1.166 141 R HN 0.040 nan 8.270 nan 0.000 0.534 142 V N 0.085 120.077 119.914 0.131 0.000 3.032 142 V HA 0.056 4.176 4.120 0.000 0.000 0.307 142 V C -1.456 174.748 176.094 0.184 0.000 1.097 142 V CA -1.081 61.292 62.300 0.121 0.000 1.191 142 V CB 0.322 32.191 31.823 0.075 0.000 0.964 142 V HN 0.035 nan 8.190 nan 0.000 0.494 143 P HA 0.206 nan 4.420 nan 0.000 0.249 143 P C 1.103 178.512 177.300 0.181 0.000 1.229 143 P CA 1.130 64.434 63.100 0.341 0.000 0.788 143 P CB -0.110 31.765 31.700 0.291 0.000 1.072 144 G N 0.684 109.548 108.800 0.106 0.000 2.629 144 G HA2 -0.320 3.640 3.960 0.000 0.000 0.313 144 G HA3 -0.320 3.640 3.960 0.000 0.000 0.313 144 G C 0.340 175.256 174.900 0.026 0.000 1.217 144 G CA 0.401 45.528 45.100 0.044 0.000 0.994 144 G HN 0.548 nan 8.290 nan 0.000 0.549 145 S N 0.357 116.054 115.700 -0.005 0.000 2.593 145 S HA 0.521 4.992 4.470 0.000 0.000 0.269 145 S C 1.523 176.122 174.600 -0.002 0.000 1.334 145 S CA 0.506 58.700 58.200 -0.011 0.000 1.015 145 S CB 0.550 63.734 63.200 -0.027 0.000 0.912 145 S HN 1.415 nan 8.310 nan 0.000 0.541 146 I N 0.117 120.687 120.570 0.000 0.000 4.557 146 I HA 0.585 4.756 4.170 0.000 0.000 0.333 146 I C 0.667 176.778 176.117 -0.010 0.000 1.332 146 I CA -0.462 60.841 61.300 0.006 0.000 1.240 146 I CB 0.244 38.255 38.000 0.018 0.000 1.312 146 I HN 0.628 nan 8.210 nan 0.000 0.457 147 G N 0.335 109.122 108.800 -0.020 0.000 2.753 147 G HA2 0.586 4.546 3.960 0.000 0.000 0.303 147 G HA3 0.586 4.546 3.960 0.000 0.000 0.303 147 G C -1.074 173.808 174.900 -0.031 0.000 1.242 147 G CA -0.090 44.990 45.100 -0.033 0.000 0.810 147 G HN 0.062 nan 8.290 nan 0.000 0.515 148 Q N -1.156 118.618 119.800 -0.043 0.000 2.898 148 Q HA 0.478 4.818 4.340 0.000 0.000 0.212 148 Q C 0.705 176.684 176.000 -0.034 0.000 1.077 148 Q CA -0.307 55.479 55.803 -0.028 0.000 0.387 148 Q CB 0.358 29.086 28.738 -0.017 0.000 4.985 148 Q HN 0.463 nan 8.270 nan 0.000 0.324 149 N N -1.364 117.313 118.700 -0.038 0.000 3.628 149 N HA 0.187 4.927 4.740 0.000 0.000 0.321 149 N C 0.216 175.699 175.510 -0.045 0.000 1.482 149 N CA -0.032 52.997 53.050 -0.035 0.000 0.637 149 N CB 0.508 38.981 38.487 -0.023 0.000 3.164 149 N HN 0.152 nan 8.380 nan 0.000 0.551 150 Q N -0.137 119.641 119.800 -0.036 0.000 2.424 150 Q HA 0.146 4.487 4.340 0.000 0.000 0.204 150 Q C 0.556 176.532 176.000 -0.040 0.000 0.933 150 Q CA 0.853 56.633 55.803 -0.040 0.000 0.929 150 Q CB 0.246 28.966 28.738 -0.029 0.000 1.037 150 Q HN 0.460 nan 8.270 nan 0.000 0.511 151 T N 1.076 115.611 114.554 -0.031 0.000 3.219 151 T HA 0.053 4.404 4.350 0.000 0.000 0.249 151 T C -1.445 173.239 174.700 -0.026 0.000 1.099 151 T CA -0.118 61.970 62.100 -0.020 0.000 0.988 151 T CB -0.029 68.837 68.868 -0.003 0.000 0.999 151 T HN 0.351 nan 8.240 nan 0.000 0.550 152 P HA 0.316 nan 4.420 nan 0.000 0.255 152 P C 1.255 178.457 177.300 -0.164 0.000 1.136 152 P CA 0.442 63.458 63.100 -0.140 0.000 0.951 152 P CB 0.329 31.860 31.700 -0.282 0.000 1.160 153 G N 1.695 110.413 108.800 -0.136 0.000 2.168 153 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 153 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 153 G C 0.049 174.866 174.900 -0.138 0.000 0.977 153 G CA 0.979 46.014 45.100 -0.110 0.000 0.659 153 G HN 0.711 nan 8.290 nan 0.000 0.533 154 K N -2.455 117.813 120.400 -0.221 0.000 2.680 154 K HA 0.685 5.005 4.320 0.000 0.000 0.295 154 K C -1.221 175.171 176.600 -0.347 0.000 1.052 154 K CA -1.025 55.130 56.287 -0.220 0.000 0.863 154 K CB 1.285 33.662 32.500 -0.205 0.000 1.549 154 K HN 0.426 nan 8.250 nan 0.000 0.391 155 V N 1.486 121.239 119.914 -0.269 0.000 2.448 155 V HA 0.435 4.555 4.120 0.000 0.000 0.295 155 V C -0.484 175.509 176.094 -0.169 0.000 1.025 155 V CA -0.886 61.265 62.300 -0.248 0.000 0.859 155 V CB 0.575 32.346 31.823 -0.087 0.000 0.988 155 V HN 0.590 nan 8.190 nan 0.000 0.431 156 F N 2.142 122.079 119.950 -0.021 0.000 2.626 156 F HA 0.129 4.656 4.527 0.000 0.000 0.354 156 F C 1.128 176.914 175.800 -0.024 0.000 1.168 156 F CA 0.046 58.033 58.000 -0.021 0.000 1.368 156 F CB 0.200 39.187 39.000 -0.022 0.000 1.092 156 F HN 0.367 nan 8.300 nan 0.000 0.612 157 K N 1.227 121.751 120.400 0.207 0.000 2.276 157 K HA 0.433 4.753 4.320 0.000 0.000 0.283 157 K C 0.708 177.350 176.600 0.070 0.000 1.044 157 K CA 0.314 56.660 56.287 0.099 0.000 0.944 157 K CB 0.828 33.371 32.500 0.071 0.000 1.012 157 K HN 0.929 nan 8.250 nan 0.000 0.472 158 G N 1.968 110.789 108.800 0.036 0.000 2.142 158 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 158 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 158 G C -0.242 174.641 174.900 -0.028 0.000 1.015 158 G CA -0.154 44.950 45.100 0.007 0.000 0.716 158 G HN 0.450 nan 8.290 nan 0.000 0.508 159 K N 1.678 122.065 120.400 -0.022 0.000 2.312 159 K HA 0.422 4.743 4.320 0.000 0.000 0.287 159 K C 1.207 177.683 176.600 -0.207 0.000 1.062 159 K CA -0.663 55.581 56.287 -0.071 0.000 0.934 159 K CB 0.256 32.752 32.500 -0.008 0.000 1.027 159 K HN 0.547 nan 8.250 nan 0.000 0.478 160 K N 5.239 125.382 120.400 -0.427 0.000 2.489 160 K HA 0.216 4.537 4.320 0.000 0.000 0.278 160 K C -0.109 175.979 176.600 -0.853 0.000 1.000 160 K CA -0.155 55.499 56.287 -1.054 0.000 1.012 160 K CB 0.072 31.553 32.500 -1.699 0.000 0.903 160 K HN 0.618 nan 8.250 nan 0.000 0.485 161 M N -0.971 118.089 119.600 -0.901 0.000 2.636 161 M HA 0.371 4.852 4.480 0.000 0.000 0.250 161 M C -0.924 175.439 176.300 0.104 0.000 0.858 161 M CA 0.128 55.205 55.300 -0.371 0.000 0.851 161 M CB -0.504 32.057 32.600 -0.065 0.000 1.784 161 M HN 1.328 nan 8.290 nan 0.000 0.594 162 A N 1.202 124.229 122.820 0.345 0.000 6.359 162 A HA 0.352 4.672 4.320 0.000 0.000 0.256 162 A C 1.464 179.261 177.584 0.356 0.000 2.122 162 A CA 2.962 55.175 52.037 0.294 0.000 0.707 162 A CB -2.321 16.775 19.000 0.161 0.000 1.048 162 A HN 3.596 nan 8.150 nan 0.000 0.373 163 G N -2.324 106.590 108.800 0.190 0.000 2.893 163 G HA2 0.451 4.411 3.960 0.000 0.000 0.222 163 G HA3 0.451 4.411 3.960 0.000 0.000 0.222 163 G C -0.204 174.726 174.900 0.050 0.000 1.345 163 G CA 1.115 46.298 45.100 0.139 0.000 1.129 163 G HN 2.428 nan 8.290 nan 0.000 0.560 164 Q N 0.042 119.845 119.800 0.006 0.000 2.345 164 Q HA 0.792 5.133 4.340 0.000 0.000 0.275 164 Q C -0.841 175.057 176.000 -0.170 0.000 1.063 164 Q CA -0.431 55.327 55.803 -0.075 0.000 0.819 164 Q CB 1.730 30.448 28.738 -0.033 0.000 1.356 164 Q HN 0.855 nan 8.270 nan 0.000 0.418 165 M N 2.835 122.291 119.600 -0.239 0.000 2.311 165 M HA 0.675 5.155 4.480 0.000 0.000 0.325 165 M C 0.260 176.446 176.300 -0.189 0.000 1.061 165 M CA 0.478 55.620 55.300 -0.263 0.000 0.957 165 M CB 1.142 33.522 32.600 -0.367 0.000 1.646 165 M HN 0.859 nan 8.290 nan 0.000 0.434 166 G N 3.752 112.468 108.800 -0.140 0.000 2.598 166 G HA2 -0.328 3.632 3.960 0.000 0.000 0.269 166 G HA3 -0.328 3.632 3.960 0.000 0.000 0.269 166 G C -0.277 174.579 174.900 -0.073 0.000 1.289 166 G CA 0.133 45.173 45.100 -0.100 0.000 0.926 166 G HN 1.079 nan 8.290 nan 0.000 0.567 167 N N 0.367 119.034 118.700 -0.055 0.000 2.753 167 N HA -0.147 4.593 4.740 0.000 0.000 0.252 167 N C 0.185 175.686 175.510 -0.015 0.000 1.071 167 N CA 2.165 55.196 53.050 -0.032 0.000 0.690 167 N CB -1.318 37.150 38.487 -0.031 0.000 0.906 167 N HN 1.333 nan 8.380 nan 0.000 0.552 168 E N -1.384 118.809 120.200 -0.011 0.000 2.429 168 E HA 0.436 4.787 4.350 0.000 0.000 0.280 168 E C -0.685 175.917 176.600 0.005 0.000 1.068 168 E CA -1.285 55.117 56.400 0.003 0.000 0.837 168 E CB 1.307 31.006 29.700 -0.002 0.000 1.357 168 E HN 0.297 nan 8.360 nan 0.000 0.455 169 R N 0.645 121.156 120.500 0.018 0.000 2.490 169 R HA 0.716 5.056 4.340 0.000 0.000 0.278 169 R C -0.652 175.651 176.300 0.004 0.000 1.069 169 R CA -0.750 55.360 56.100 0.016 0.000 1.080 169 R CB 1.505 31.829 30.300 0.040 0.000 1.030 169 R HN 0.321 nan 8.270 nan 0.000 0.491 170 V N 0.487 120.396 119.914 -0.008 0.000 3.204 170 V HA 0.636 4.756 4.120 0.000 0.000 0.298 170 V C -1.506 174.575 176.094 -0.022 0.000 1.328 170 V CA -0.163 62.128 62.300 -0.015 0.000 1.035 170 V CB 2.731 34.539 31.823 -0.025 0.000 1.095 170 V HN 1.092 nan 8.190 nan 0.000 0.442 171 T N 1.774 116.315 114.554 -0.022 0.000 2.830 171 T HA 0.468 4.818 4.350 0.000 0.000 0.322 171 T C -0.189 174.495 174.700 -0.025 0.000 1.501 171 T CA 0.328 62.411 62.100 -0.030 0.000 1.036 171 T CB 1.572 70.423 68.868 -0.028 0.000 1.379 171 T HN 1.676 nan 8.240 nan 0.000 0.493 172 V N -0.080 119.815 119.914 -0.031 0.000 3.556 172 V HA 0.520 4.640 4.120 0.000 0.000 0.287 172 V C 0.151 176.229 176.094 -0.026 0.000 1.422 172 V CA 0.250 62.534 62.300 -0.027 0.000 1.038 172 V CB -1.213 30.593 31.823 -0.030 0.000 0.850 172 V HN 1.047 nan 8.190 nan 0.000 0.437 173 Q N 0.089 119.870 119.800 -0.032 0.000 3.236 173 Q HA -0.010 4.330 4.340 0.000 0.000 0.024 173 Q C 0.147 176.122 176.000 -0.042 0.000 1.713 173 Q CA 0.518 56.302 55.803 -0.033 0.000 0.236 173 Q CB -1.444 27.281 28.738 -0.022 0.000 0.735 173 Q HN 1.043 nan 8.270 nan 0.000 0.322 174 S N -0.131 115.540 115.700 -0.047 0.000 4.032 174 S HA -0.198 4.273 4.470 0.000 0.000 0.629 174 S C -0.800 173.760 174.600 -0.067 0.000 2.008 174 S CA 0.623 58.794 58.200 -0.049 0.000 3.894 174 S CB -1.038 62.140 63.200 -0.036 0.000 0.234 174 S HN 1.661 nan 8.310 nan 0.000 0.719 175 L N 0.754 121.939 121.223 -0.063 0.000 3.223 175 L HA -0.104 4.237 4.340 0.000 0.000 0.573 175 L C -0.167 176.654 176.870 -0.082 0.000 1.328 175 L CA 0.306 55.102 54.840 -0.073 0.000 0.992 175 L CB -1.913 40.096 42.059 -0.084 0.000 1.794 175 L HN 0.673 nan 8.230 nan 0.000 0.823 176 D N 0.219 120.581 120.400 -0.063 0.000 2.383 176 D HA 0.113 4.754 4.640 0.000 0.000 0.233 176 D C 0.632 176.896 176.300 -0.060 0.000 1.233 176 D CA 0.087 54.054 54.000 -0.055 0.000 0.881 176 D CB 0.904 41.684 40.800 -0.034 0.000 1.212 176 D HN 0.055 nan 8.370 nan 0.000 0.467 177 V N 1.729 121.617 119.914 -0.042 0.000 2.488 177 V HA 0.065 4.185 4.120 0.000 0.000 0.277 177 V C 1.222 177.309 176.094 -0.012 0.000 1.046 177 V CA -0.191 62.094 62.300 -0.024 0.000 0.986 177 V CB 1.411 33.244 31.823 0.016 0.000 0.989 177 V HN 0.381 nan 8.190 nan 0.000 0.475 178 V N 4.181 124.086 119.914 -0.014 0.000 3.058 178 V HA 0.391 4.511 4.120 0.000 0.000 0.233 178 V C 0.474 176.568 176.094 -0.000 0.000 1.255 178 V CA 0.470 62.763 62.300 -0.011 0.000 1.267 178 V CB 0.602 32.411 31.823 -0.023 0.000 1.049 178 V HN 0.718 nan 8.190 nan 0.000 0.486 179 R N -0.092 120.409 120.500 0.001 0.000 2.604 179 R HA 0.576 4.916 4.340 0.000 0.000 0.281 179 R C -1.513 174.800 176.300 0.023 0.000 1.020 179 R CA -0.407 55.700 56.100 0.012 0.000 0.899 179 R CB 2.138 32.443 30.300 0.008 0.000 1.205 179 R HN 0.012 nan 8.270 nan 0.000 0.450 180 V N 3.392 123.326 119.914 0.035 0.000 2.294 180 V HA 0.280 4.400 4.120 0.000 0.000 0.272 180 V C -0.713 175.401 176.094 0.033 0.000 1.027 180 V CA -0.608 61.723 62.300 0.051 0.000 0.823 180 V CB 1.246 33.106 31.823 0.062 0.000 1.030 180 V HN 0.581 nan 8.190 nan 0.000 0.457 181 D N 4.244 124.662 120.400 0.030 0.000 2.461 181 D HA 0.558 5.198 4.640 0.000 0.000 0.240 181 D C 0.580 176.892 176.300 0.020 0.000 1.094 181 D CA -0.201 53.811 54.000 0.020 0.000 0.868 181 D CB 1.791 42.600 40.800 0.014 0.000 1.062 181 D HN 0.582 nan 8.370 nan 0.000 0.530 182 A N 2.894 125.723 122.820 0.014 0.000 2.460 182 A HA 0.085 4.406 4.320 0.000 0.000 0.258 182 A C 0.870 178.458 177.584 0.007 0.000 1.300 182 A CA -0.167 51.877 52.037 0.010 0.000 0.913 182 A CB 0.205 19.206 19.000 0.001 0.000 1.031 182 A HN 0.465 nan 8.150 nan 0.000 0.512 183 E N -1.208 118.997 120.200 0.008 0.000 2.703 183 E HA 0.159 4.509 4.350 0.000 0.000 0.214 183 E C 0.705 177.308 176.600 0.006 0.000 0.944 183 E CA -0.045 56.358 56.400 0.006 0.000 1.299 183 E CB -0.160 29.542 29.700 0.004 0.000 1.189 183 E HN 0.515 nan 8.360 nan 0.000 0.597 184 R N 0.268 120.772 120.500 0.007 0.000 2.637 184 R HA 0.234 4.574 4.340 0.000 0.000 0.262 184 R C -0.403 175.900 176.300 0.006 0.000 0.959 184 R CA 0.357 56.461 56.100 0.006 0.000 1.061 184 R CB 0.340 30.643 30.300 0.006 0.000 1.610 184 R HN 0.003 nan 8.270 nan 0.000 0.548 185 N N 0.895 119.601 118.700 0.009 0.000 2.815 185 N HA -0.142 4.599 4.740 0.000 0.000 0.248 185 N C -1.222 174.294 175.510 0.010 0.000 1.110 185 N CA 0.308 53.365 53.050 0.012 0.000 0.699 185 N CB -1.020 37.474 38.487 0.011 0.000 1.040 185 N HN 0.128 nan 8.380 nan 0.000 0.555 186 L N 0.201 121.430 121.223 0.009 0.000 2.334 186 L HA 0.715 5.055 4.340 0.000 0.000 0.275 186 L C -0.126 176.749 176.870 0.008 0.000 1.036 186 L CA -0.939 53.903 54.840 0.003 0.000 0.807 186 L CB 1.313 43.372 42.059 0.000 0.000 1.231 186 L HN 0.064 nan 8.230 nan 0.000 0.438 187 L N 3.834 125.054 121.223 -0.004 0.000 2.441 187 L HA 0.485 4.826 4.340 0.000 0.000 0.270 187 L C -1.245 175.607 176.870 -0.030 0.000 0.973 187 L CA -0.032 54.803 54.840 -0.008 0.000 0.842 187 L CB 1.456 43.503 42.059 -0.020 0.000 1.239 187 L HN 0.402 nan 8.230 nan 0.000 0.406 188 L N 6.377 127.584 121.223 -0.026 0.000 2.265 188 L HA 0.637 4.978 4.340 0.000 0.000 0.289 188 L C 0.125 176.967 176.870 -0.047 0.000 1.033 188 L CA -0.915 53.904 54.840 -0.035 0.000 0.814 188 L CB 1.539 43.583 42.059 -0.025 0.000 1.203 188 L HN 0.558 nan 8.230 nan 0.000 0.423 189 V N 0.974 120.851 119.914 -0.063 0.000 3.211 189 V HA 0.633 4.753 4.120 0.000 0.000 0.319 189 V C -0.318 175.737 176.094 -0.065 0.000 1.096 189 V CA -0.899 61.357 62.300 -0.075 0.000 1.029 189 V CB 1.921 33.688 31.823 -0.094 0.000 1.137 189 V HN 0.704 nan 8.190 nan 0.000 0.453 190 K N 1.381 121.743 120.400 -0.064 0.000 2.185 190 K HA 0.717 5.037 4.320 0.000 0.000 0.269 190 K C 0.192 176.757 176.600 -0.057 0.000 0.987 190 K CA 0.804 57.058 56.287 -0.055 0.000 0.865 190 K CB 0.604 33.076 32.500 -0.046 0.000 1.090 190 K HN 2.152 nan 8.250 nan 0.000 0.450 191 G N 2.374 111.141 108.800 -0.056 0.000 2.907 191 G HA2 -0.099 3.861 3.960 0.000 0.000 0.242 191 G HA3 -0.099 3.861 3.960 0.000 0.000 0.242 191 G C -0.366 174.500 174.900 -0.057 0.000 1.448 191 G CA -0.411 44.656 45.100 -0.054 0.000 0.911 191 G HN 1.033 nan 8.290 nan 0.000 0.553 192 A N -0.496 122.293 122.820 -0.052 0.000 2.492 192 A HA 0.616 4.936 4.320 0.000 0.000 0.254 192 A C 1.016 178.567 177.584 -0.054 0.000 1.091 192 A CA 0.551 52.557 52.037 -0.052 0.000 0.768 192 A CB 0.051 19.023 19.000 -0.046 0.000 1.028 192 A HN 2.333 nan 8.150 nan 0.000 0.498 193 V N 0.715 120.593 119.914 -0.059 0.000 2.837 193 V HA 0.617 4.737 4.120 0.000 0.000 0.310 193 V C -2.435 173.623 176.094 -0.059 0.000 1.059 193 V CA -2.565 59.696 62.300 -0.065 0.000 1.004 193 V CB 0.223 32.001 31.823 -0.076 0.000 1.045 193 V HN 0.758 nan 8.190 nan 0.000 0.465 194 P HA 0.169 nan 4.420 nan 0.000 0.263 194 P C 0.580 177.847 177.300 -0.055 0.000 1.145 194 P CA 2.404 65.471 63.100 -0.056 0.000 0.755 194 P CB -0.574 31.092 31.700 -0.057 0.000 0.746 195 G N 1.730 110.500 108.800 -0.050 0.000 2.880 195 G HA2 0.093 4.054 3.960 0.000 0.000 0.617 195 G HA3 0.093 4.054 3.960 0.000 0.000 0.617 195 G C 0.048 174.922 174.900 -0.044 0.000 1.493 195 G CA -0.497 44.575 45.100 -0.046 0.000 0.916 195 G HN 0.688 nan 8.290 nan 0.000 0.553 196 A N 0.105 122.902 122.820 -0.038 0.000 2.327 196 A HA 0.799 5.120 4.320 0.000 0.000 0.255 196 A C 1.491 179.056 177.584 -0.032 0.000 1.099 196 A CA 0.985 53.002 52.037 -0.033 0.000 0.801 196 A CB -0.275 18.709 19.000 -0.027 0.000 1.062 196 A HN 2.498 nan 8.150 nan 0.000 0.496 197 T N -1.052 113.485 114.554 -0.029 0.000 2.819 197 T HA 0.369 4.719 4.350 0.000 0.000 0.282 197 T C 1.218 175.904 174.700 -0.024 0.000 1.013 197 T CA 0.612 62.695 62.100 -0.027 0.000 1.159 197 T CB 0.196 69.051 68.868 -0.022 0.000 1.007 197 T HN 2.395 nan 8.240 nan 0.000 0.514 198 G N 2.115 110.899 108.800 -0.027 0.000 2.218 198 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 198 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 198 G C 0.286 175.172 174.900 -0.023 0.000 0.994 198 G CA -0.142 44.946 45.100 -0.020 0.000 0.637 198 G HN 0.986 nan 8.290 nan 0.000 0.505 199 S N 2.030 117.709 115.700 -0.034 0.000 2.549 199 S HA 0.386 4.857 4.470 0.000 0.000 0.283 199 S C 0.190 174.744 174.600 -0.077 0.000 1.320 199 S CA -0.264 57.910 58.200 -0.044 0.000 1.058 199 S CB 0.833 64.004 63.200 -0.049 0.000 0.882 199 S HN 0.365 nan 8.310 nan 0.000 0.498 200 D N 1.774 122.111 120.400 -0.105 0.000 2.372 200 D HA 0.417 5.057 4.640 0.000 0.000 0.243 200 D C -0.652 175.508 176.300 -0.233 0.000 1.121 200 D CA 0.193 54.063 54.000 -0.218 0.000 0.898 200 D CB 0.726 41.326 40.800 -0.334 0.000 1.202 200 D HN 0.171 nan 8.370 nan 0.000 0.428 201 L N 1.710 122.765 121.223 -0.281 0.000 2.588 201 L HA 0.342 4.682 4.340 0.000 0.000 0.263 201 L C 0.044 176.780 176.870 -0.222 0.000 0.935 201 L CA -0.516 54.196 54.840 -0.213 0.000 0.891 201 L CB 1.126 43.093 42.059 -0.153 0.000 1.318 201 L HN 0.253 nan 8.230 nan 0.000 0.409 202 I N 1.649 122.112 120.570 -0.179 0.000 3.060 202 I HA 0.322 4.492 4.170 0.000 0.000 0.285 202 I C 0.296 176.305 176.117 -0.180 0.000 1.190 202 I CA -0.489 60.728 61.300 -0.138 0.000 1.363 202 I CB 1.197 39.190 38.000 -0.012 0.000 1.396 202 I HN 0.438 nan 8.210 nan 0.000 0.607 203 V N 4.687 124.458 119.914 -0.238 0.000 2.811 203 V HA 0.170 4.290 4.120 0.000 0.000 0.266 203 V C -0.030 175.863 176.094 -0.335 0.000 0.872 203 V CA -0.589 61.510 62.300 -0.335 0.000 0.992 203 V CB 0.195 31.712 31.823 -0.510 0.000 1.016 203 V HN 0.669 nan 8.190 nan 0.000 0.496 204 K N 4.414 124.708 120.400 -0.177 0.000 2.397 204 K HA 0.238 4.558 4.320 0.000 0.000 0.265 204 K C -2.456 174.110 176.600 -0.057 0.000 0.982 204 K CA -0.954 55.280 56.287 -0.087 0.000 0.931 204 K CB 0.248 32.721 32.500 -0.044 0.000 0.943 204 K HN 0.394 nan 8.250 nan 0.000 0.501 205 P HA 0.165 nan 4.420 nan 0.000 0.296 205 P C -1.295 176.006 177.300 0.002 0.000 1.306 205 P CA -0.463 62.651 63.100 0.024 0.000 0.818 205 P CB 1.512 33.255 31.700 0.072 0.000 0.969 206 A N 2.902 125.715 122.820 -0.011 0.000 2.304 206 A HA 0.527 4.848 4.320 0.000 0.000 0.271 206 A C 0.754 178.339 177.584 0.002 0.000 1.091 206 A CA -0.145 51.886 52.037 -0.009 0.000 0.812 206 A CB 0.265 19.253 19.000 -0.019 0.000 1.056 206 A HN 0.493 nan 8.150 nan 0.000 0.489 207 V N -2.057 117.860 119.914 0.004 0.000 3.899 207 V HA 0.312 4.432 4.120 0.000 0.000 0.397 207 V C 0.173 176.270 176.094 0.005 0.000 1.633 207 V CA 0.006 62.310 62.300 0.006 0.000 1.575 207 V CB -1.226 30.604 31.823 0.011 0.000 1.066 207 V HN 0.802 nan 8.190 nan 0.000 0.504 208 K N 1.285 121.686 120.400 0.002 0.000 2.358 208 K HA 0.770 5.090 4.320 0.000 0.000 0.200 208 K C 0.762 177.362 176.600 -0.000 0.000 1.030 208 K CA 0.761 57.050 56.287 0.002 0.000 1.097 208 K CB 1.545 34.046 32.500 0.002 0.000 0.862 208 K HN 0.660 nan 8.250 nan 0.000 0.534 209 A N 0.000 122.819 122.820 -0.002 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 209 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486