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 3i1r_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 I N 0.613 121.179 120.570 -0.007 0.000 3.060 2 I HA 0.721 4.891 4.170 0.000 0.000 0.285 2 I C 0.191 176.269 176.117 -0.064 0.000 1.190 2 I CA 0.180 61.470 61.300 -0.016 0.000 1.363 2 I CB 0.538 38.444 38.000 -0.158 0.000 1.396 2 I HN 0.716 nan 8.210 nan 0.000 0.607 3 G N 3.883 112.601 108.800 -0.136 0.000 2.568 3 G HA2 0.638 4.599 3.960 0.000 0.000 0.313 3 G HA3 0.638 4.599 3.960 0.000 0.000 0.313 3 G C -1.071 173.587 174.900 -0.403 0.000 1.227 3 G CA -0.751 44.400 45.100 0.085 0.000 0.979 3 G HN 0.455 nan 8.290 nan 0.000 0.486 4 L N -0.723 120.529 121.223 0.049 0.000 2.331 4 L HA 0.694 5.034 4.340 0.000 0.000 0.268 4 L C 0.151 177.003 176.870 -0.030 0.000 1.015 4 L CA -1.090 53.654 54.840 -0.159 0.000 0.807 4 L CB 1.936 43.845 42.059 -0.249 0.000 1.293 4 L HN 0.251 nan 8.230 nan 0.000 0.451 5 V N 0.019 119.842 119.914 -0.151 0.000 2.555 5 V HA 0.938 5.058 4.120 0.000 0.000 0.302 5 V C 0.261 176.180 176.094 -0.291 0.000 1.038 5 V CA -0.345 61.775 62.300 -0.300 0.000 0.887 5 V CB 1.303 32.709 31.823 -0.697 0.000 0.991 5 V HN 0.877 nan 8.190 nan 0.000 0.434 6 G N 2.867 111.507 108.800 -0.267 0.000 2.788 6 G HA2 0.650 4.610 3.960 0.000 0.000 0.293 6 G HA3 0.650 4.610 3.960 0.000 0.000 0.293 6 G C -1.661 173.149 174.900 -0.150 0.000 1.392 6 G CA -0.707 44.278 45.100 -0.192 0.000 0.810 6 G HN 0.583 nan 8.290 nan 0.000 0.508 7 K N 0.272 120.608 120.400 -0.105 0.000 2.324 7 K HA 0.410 4.730 4.320 0.000 0.000 0.253 7 K C -0.735 175.830 176.600 -0.059 0.000 0.932 7 K CA -0.724 55.521 56.287 -0.070 0.000 0.799 7 K CB 1.742 34.209 32.500 -0.055 0.000 1.154 7 K HN 0.357 nan 8.250 nan 0.000 0.425 8 K N 4.638 125.011 120.400 -0.045 0.000 2.250 8 K HA 0.057 4.377 4.320 0.000 0.000 0.285 8 K C 0.793 177.372 176.600 -0.034 0.000 1.097 8 K CA -0.206 56.057 56.287 -0.039 0.000 0.913 8 K CB 0.748 33.230 32.500 -0.031 0.000 1.179 8 K HN 0.546 nan 8.250 nan 0.000 0.462 9 V N 2.167 122.059 119.914 -0.037 0.000 2.500 9 V HA 0.239 4.359 4.120 0.000 0.000 0.243 9 V C 0.661 176.737 176.094 -0.031 0.000 1.039 9 V CA 1.178 63.458 62.300 -0.033 0.000 1.053 9 V CB -0.807 30.994 31.823 -0.036 0.000 0.695 9 V HN 0.935 nan 8.190 nan 0.000 0.463 10 G N 0.715 109.495 108.800 -0.035 0.000 3.429 10 G HA2 0.057 4.017 3.960 0.000 0.000 0.605 10 G HA3 0.057 4.017 3.960 0.000 0.000 0.605 10 G C -0.455 174.425 174.900 -0.033 0.000 0.973 10 G CA 0.166 45.246 45.100 -0.033 0.000 0.774 10 G HN 2.022 nan 8.290 nan 0.000 0.422 11 M N 0.474 120.051 119.600 -0.037 0.000 4.037 11 M HA 0.078 4.559 4.480 0.000 0.000 0.157 11 M C -0.105 176.167 176.300 -0.048 0.000 1.530 11 M CA 1.442 56.719 55.300 -0.039 0.000 1.094 11 M CB -0.961 31.620 32.600 -0.032 0.000 1.345 11 M HN 1.792 nan 8.290 nan 0.000 0.203 12 T N 3.889 118.406 114.554 -0.061 0.000 2.749 12 T HA 0.804 5.154 4.350 0.000 0.000 0.310 12 T C -1.254 173.378 174.700 -0.112 0.000 1.496 12 T CA -0.869 61.180 62.100 -0.084 0.000 1.006 12 T CB 1.864 70.683 68.868 -0.081 0.000 1.457 12 T HN 0.785 nan 8.240 nan 0.000 0.497 13 R N 1.013 121.407 120.500 -0.176 0.000 2.787 13 R HA 0.868 5.208 4.340 0.000 0.000 0.271 13 R C -0.881 175.236 176.300 -0.305 0.000 0.993 13 R CA -0.961 54.990 56.100 -0.249 0.000 0.993 13 R CB 1.396 31.477 30.300 -0.364 0.000 1.155 13 R HN 0.771 nan 8.270 nan 0.000 0.486 14 I N -0.317 120.089 120.570 -0.274 0.000 2.478 14 I HA 0.428 4.598 4.170 0.000 0.000 0.287 14 I C -1.484 174.538 176.117 -0.158 0.000 1.042 14 I CA -1.003 60.161 61.300 -0.227 0.000 1.067 14 I CB 1.535 39.477 38.000 -0.097 0.000 1.233 14 I HN 0.557 nan 8.210 nan 0.000 0.431 15 F N 4.169 124.118 119.950 -0.001 0.000 2.389 15 F HA 0.522 5.049 4.527 -0.000 0.000 0.337 15 F C 0.918 176.718 175.800 -0.000 0.000 1.112 15 F CA -0.361 57.639 58.000 -0.001 0.000 1.192 15 F CB 1.863 40.862 39.000 -0.001 0.000 1.185 15 F HN 0.568 nan 8.300 nan 0.000 0.552 16 T N 1.504 116.200 114.554 0.237 0.000 2.912 16 T HA 0.174 4.524 4.350 0.000 0.000 0.299 16 T C 0.703 175.447 174.700 0.072 0.000 1.052 16 T CA -0.628 61.543 62.100 0.118 0.000 0.996 16 T CB 1.380 70.297 68.868 0.082 0.000 1.070 16 T HN 0.756 nan 8.240 nan 0.000 0.465 17 E N 1.903 122.131 120.200 0.048 0.000 2.549 17 E HA -0.351 3.999 4.350 0.000 0.000 0.249 17 E C 1.240 177.848 176.600 0.015 0.000 1.084 17 E CA 2.886 59.300 56.400 0.024 0.000 1.243 17 E CB -0.309 29.403 29.700 0.021 0.000 1.105 17 E HN 0.952 nan 8.360 nan 0.000 0.477 18 D N -0.763 119.650 120.400 0.022 0.000 2.354 18 D HA -0.036 4.604 4.640 0.000 0.000 0.216 18 D C 1.156 177.461 176.300 0.009 0.000 0.970 18 D CA 1.187 55.196 54.000 0.015 0.000 0.905 18 D CB -0.466 40.347 40.800 0.022 0.000 0.903 18 D HN 0.414 nan 8.370 nan 0.000 0.508 19 G N -0.860 107.946 108.800 0.010 0.000 2.370 19 G HA2 -0.072 3.888 3.960 0.000 0.000 0.268 19 G HA3 -0.072 3.888 3.960 0.000 0.000 0.268 19 G C -0.279 174.633 174.900 0.020 0.000 1.122 19 G CA 0.051 45.141 45.100 -0.016 0.000 0.963 19 G HN 0.440 nan 8.290 nan 0.000 0.500 20 V N -0.550 119.413 119.914 0.082 0.000 3.040 20 V HA 0.832 4.952 4.120 0.000 0.000 0.312 20 V C 0.296 176.523 176.094 0.223 0.000 1.115 20 V CA -0.350 62.019 62.300 0.114 0.000 0.998 20 V CB 2.274 34.142 31.823 0.075 0.000 1.042 20 V HN 0.572 nan 8.190 nan 0.000 0.433 21 S N 2.994 118.809 115.700 0.192 0.000 2.577 21 S HA 0.566 5.036 4.470 0.000 0.000 0.294 21 S C -0.453 174.176 174.600 0.049 0.000 1.161 21 S CA -0.472 57.835 58.200 0.178 0.000 1.143 21 S CB -0.210 63.125 63.200 0.225 0.000 0.991 21 S HN 0.490 nan 8.310 nan 0.000 0.475 22 I N 6.342 126.920 120.570 0.012 0.000 2.379 22 I HA 0.258 4.428 4.170 0.000 0.000 0.290 22 I C -2.225 173.860 176.117 -0.053 0.000 1.063 22 I CA -2.148 59.144 61.300 -0.012 0.000 1.351 22 I CB 0.754 38.749 38.000 -0.008 0.000 1.410 22 I HN 0.324 nan 8.210 nan 0.000 0.505 23 P HA 0.128 nan 4.420 nan 0.000 0.282 23 P C -0.588 176.686 177.300 -0.042 0.000 1.274 23 P CA -0.158 62.912 63.100 -0.050 0.000 0.770 23 P CB 0.991 32.673 31.700 -0.030 0.000 0.867 24 V N 1.023 120.905 119.914 -0.053 0.000 2.769 24 V HA 0.685 4.805 4.120 0.000 0.000 0.312 24 V C -0.407 175.663 176.094 -0.040 0.000 1.061 24 V CA -0.544 61.731 62.300 -0.041 0.000 0.931 24 V CB 2.037 33.832 31.823 -0.046 0.000 1.010 24 V HN 0.318 nan 8.190 nan 0.000 0.433 25 T N 3.717 118.253 114.554 -0.031 0.000 2.767 25 T HA 0.513 4.863 4.350 0.000 0.000 0.288 25 T C -0.072 174.606 174.700 -0.036 0.000 0.963 25 T CA -0.263 61.818 62.100 -0.032 0.000 1.019 25 T CB 1.142 69.995 68.868 -0.025 0.000 0.923 25 T HN 0.776 nan 8.240 nan 0.000 0.468 26 V N 5.640 125.530 119.914 -0.040 0.000 2.439 26 V HA 0.301 4.421 4.120 0.000 0.000 0.271 26 V C 0.260 176.326 176.094 -0.048 0.000 1.040 26 V CA -0.295 61.979 62.300 -0.045 0.000 1.002 26 V CB -0.176 31.621 31.823 -0.044 0.000 1.000 26 V HN 0.773 nan 8.190 nan 0.000 0.477 27 I N 4.263 124.799 120.570 -0.056 0.000 2.389 27 I HA 0.375 4.545 4.170 0.000 0.000 0.288 27 I C 0.261 176.327 176.117 -0.085 0.000 0.999 27 I CA -0.314 60.945 61.300 -0.069 0.000 1.129 27 I CB 1.763 39.719 38.000 -0.073 0.000 1.288 27 I HN 0.681 nan 8.210 nan 0.000 0.444 28 E N 6.365 126.515 120.200 -0.083 0.000 2.259 28 E HA 0.420 4.770 4.350 0.000 0.000 0.281 28 E C -1.372 175.160 176.600 -0.114 0.000 1.027 28 E CA -0.432 55.916 56.400 -0.087 0.000 0.838 28 E CB 1.428 31.087 29.700 -0.068 0.000 1.066 28 E HN 0.370 nan 8.360 nan 0.000 0.401 29 V N 5.593 125.431 119.914 -0.127 0.000 2.465 29 V HA 0.135 4.255 4.120 0.000 0.000 0.263 29 V C -0.574 175.441 176.094 -0.132 0.000 0.981 29 V CA -0.688 61.516 62.300 -0.159 0.000 0.838 29 V CB 0.848 32.533 31.823 -0.230 0.000 1.068 29 V HN 0.720 nan 8.190 nan 0.000 0.458 30 E N 2.164 122.303 120.200 -0.102 0.000 2.392 30 E HA 0.569 4.919 4.350 0.000 0.000 0.259 30 E C 0.703 177.256 176.600 -0.080 0.000 1.108 30 E CA -0.228 56.127 56.400 -0.076 0.000 0.916 30 E CB 0.851 30.519 29.700 -0.052 0.000 0.989 30 E HN 0.721 nan 8.360 nan 0.000 0.432 31 A N 2.767 125.551 122.820 -0.059 0.000 2.584 31 A HA -0.050 4.270 4.320 0.000 0.000 0.239 31 A C -0.281 177.280 177.584 -0.037 0.000 1.043 31 A CA -0.169 51.838 52.037 -0.051 0.000 0.756 31 A CB -0.237 18.746 19.000 -0.027 0.000 0.963 31 A HN 0.479 nan 8.150 nan 0.000 0.511 32 N N 1.682 120.353 118.700 -0.049 0.000 2.499 32 N HA 0.430 5.170 4.740 0.000 0.000 0.281 32 N C -0.386 175.137 175.510 0.021 0.000 1.098 32 N CA -0.053 52.992 53.050 -0.009 0.000 0.979 32 N CB 1.010 39.470 38.487 -0.044 0.000 1.121 32 N HN 0.593 nan 8.380 nan 0.000 0.466 33 R N 0.285 120.831 120.500 0.077 0.000 2.387 33 R HA 0.394 4.734 4.340 0.000 0.000 0.314 33 R C -0.321 176.044 176.300 0.107 0.000 0.958 33 R CA -1.009 55.142 56.100 0.084 0.000 0.846 33 R CB 1.225 31.588 30.300 0.105 0.000 1.147 33 R HN 0.405 nan 8.270 nan 0.000 0.447 34 V N 0.223 120.180 119.914 0.071 0.000 2.637 34 V HA 0.167 4.287 4.120 0.000 0.000 0.296 34 V C 0.975 177.130 176.094 0.101 0.000 1.046 34 V CA 0.176 62.520 62.300 0.073 0.000 1.066 34 V CB 1.176 33.012 31.823 0.021 0.000 0.968 34 V HN 1.033 nan 8.190 nan 0.000 0.483 35 T N 0.347 114.962 114.554 0.101 0.000 3.040 35 T HA 0.363 4.713 4.350 0.000 0.000 0.266 35 T C 0.259 175.043 174.700 0.139 0.000 1.005 35 T CA 0.341 62.503 62.100 0.103 0.000 0.906 35 T CB 0.009 68.867 68.868 -0.015 0.000 1.082 35 T HN 0.912 nan 8.240 nan 0.000 0.531 36 Q N -0.181 119.683 119.800 0.106 0.000 2.702 36 Q HA 0.601 4.941 4.340 0.000 0.000 0.289 36 Q C -2.506 173.524 176.000 0.050 0.000 0.923 36 Q CA -0.805 55.051 55.803 0.089 0.000 0.787 36 Q CB 2.324 31.136 28.738 0.124 0.000 1.476 36 Q HN 0.147 nan 8.270 nan 0.000 0.402 37 V N 2.095 122.020 119.914 0.017 0.000 2.733 37 V HA 0.541 4.661 4.120 0.000 0.000 0.306 37 V C -1.449 174.613 176.094 -0.054 0.000 1.084 37 V CA -0.755 61.540 62.300 -0.009 0.000 0.905 37 V CB 2.055 33.878 31.823 -0.001 0.000 1.010 37 V HN 0.728 nan 8.190 nan 0.000 0.424 38 K N 2.613 122.942 120.400 -0.118 0.000 2.371 38 K HA 0.801 5.121 4.320 0.000 0.000 0.251 38 K C -1.436 175.029 176.600 -0.225 0.000 0.934 38 K CA -0.835 55.328 56.287 -0.207 0.000 0.798 38 K CB 3.109 35.394 32.500 -0.358 0.000 1.204 38 K HN 0.613 nan 8.250 nan 0.000 0.427 39 D N 2.408 122.706 120.400 -0.169 0.000 2.581 39 D HA 0.167 4.807 4.640 0.000 0.000 0.232 39 D C 0.943 177.186 176.300 -0.095 0.000 1.143 39 D CA -0.666 53.264 54.000 -0.118 0.000 0.881 39 D CB 1.855 42.620 40.800 -0.058 0.000 1.500 39 D HN 0.418 nan 8.370 nan 0.000 0.458 40 L N 2.472 123.664 121.223 -0.053 0.000 2.054 40 L HA -0.254 4.086 4.340 0.000 0.000 0.220 40 L C 2.642 179.501 176.870 -0.018 0.000 1.081 40 L CA 2.557 57.386 54.840 -0.018 0.000 0.780 40 L CB -1.330 40.731 42.059 0.004 0.000 0.893 40 L HN 0.576 nan 8.230 nan 0.000 0.438 41 A N 0.153 122.961 122.820 -0.020 0.000 1.862 41 A HA -0.341 3.979 4.320 0.000 0.000 0.217 41 A C 1.713 179.284 177.584 -0.022 0.000 1.251 41 A CA 2.236 54.263 52.037 -0.017 0.000 0.673 41 A CB -1.223 17.767 19.000 -0.016 0.000 0.843 41 A HN 0.555 nan 8.150 nan 0.000 0.458 42 N N 0.790 119.469 118.700 -0.036 0.000 3.127 42 N HA 0.217 4.957 4.740 0.000 0.000 0.317 42 N C -0.967 174.515 175.510 -0.047 0.000 1.242 42 N CA 0.220 53.245 53.050 -0.041 0.000 1.203 42 N CB -0.789 37.669 38.487 -0.049 0.000 1.462 42 N HN 0.407 nan 8.380 nan 0.000 0.546 43 D N 0.077 120.464 120.400 -0.021 0.000 3.225 43 D HA -0.151 4.489 4.640 0.000 0.000 0.074 43 D C 0.957 177.261 176.300 0.006 0.000 0.966 43 D CA 2.216 56.217 54.000 0.002 0.000 0.521 43 D CB -0.038 40.773 40.800 0.018 0.000 0.777 43 D HN 0.755 nan 8.370 nan 0.000 0.301 44 G N 0.835 109.674 108.800 0.066 0.000 2.637 44 G HA2 0.058 4.018 3.960 0.000 0.000 0.211 44 G HA3 0.058 4.018 3.960 0.000 0.000 0.211 44 G C -0.656 174.379 174.900 0.225 0.000 1.213 44 G CA 0.120 45.346 45.100 0.210 0.000 1.207 44 G HN 0.985 nan 8.290 nan 0.000 0.559 45 Y N 0.670 120.976 120.300 0.011 0.000 2.772 45 Y HA 0.914 5.464 4.550 0.000 0.000 0.324 45 Y C 0.466 176.377 175.900 0.018 0.000 1.169 45 Y CA -1.119 56.989 58.100 0.014 0.000 1.198 45 Y CB 0.346 38.815 38.460 0.015 0.000 1.402 45 Y HN 0.898 nan 8.280 nan 0.000 0.577 46 R N 1.227 121.769 120.500 0.070 0.000 2.599 46 R HA 0.972 5.312 4.340 0.000 0.000 0.295 46 R C -1.587 174.751 176.300 0.063 0.000 0.963 46 R CA -0.815 55.258 56.100 -0.045 0.000 0.883 46 R CB 1.908 32.202 30.300 -0.010 0.000 1.171 46 R HN 1.166 nan 8.270 nan 0.000 0.450 47 A N 3.542 126.360 122.820 -0.003 0.000 2.586 47 A HA 0.499 4.819 4.320 0.000 0.000 0.291 47 A C -1.064 176.568 177.584 0.081 0.000 1.062 47 A CA -1.054 51.062 52.037 0.132 0.000 0.666 47 A CB 1.170 20.384 19.000 0.357 0.000 1.281 47 A HN 0.894 nan 8.150 nan 0.000 0.421 48 I N -1.523 119.136 120.570 0.149 0.000 2.648 48 I HA 0.814 4.984 4.170 0.000 0.000 0.304 48 I C -0.422 175.831 176.117 0.228 0.000 1.009 48 I CA -0.716 60.664 61.300 0.133 0.000 1.114 48 I CB 2.001 40.048 38.000 0.080 0.000 1.293 48 I HN 0.825 nan 8.210 nan 0.000 0.449 49 Q N 5.048 124.956 119.800 0.180 0.000 2.337 49 Q HA 0.713 5.053 4.340 0.000 0.000 0.270 49 Q C -1.654 174.460 176.000 0.190 0.000 1.043 49 Q CA -0.704 55.221 55.803 0.203 0.000 0.794 49 Q CB 2.537 31.336 28.738 0.103 0.000 1.281 49 Q HN 0.824 nan 8.270 nan 0.000 0.446 50 V N -0.285 119.803 119.914 0.289 0.000 3.158 50 V HA 0.852 4.972 4.120 0.000 0.000 0.311 50 V C -0.643 175.676 176.094 0.375 0.000 1.181 50 V CA -0.440 62.017 62.300 0.263 0.000 1.054 50 V CB 1.649 33.606 31.823 0.225 0.000 1.085 50 V HN 0.853 nan 8.190 nan 0.000 0.446 51 T N -1.101 113.662 114.554 0.348 0.000 2.901 51 T HA 0.624 4.974 4.350 0.000 0.000 0.293 51 T C 0.071 174.956 174.700 0.308 0.000 1.084 51 T CA 0.479 62.860 62.100 0.469 0.000 1.008 51 T CB 2.130 71.283 68.868 0.476 0.000 1.170 51 T HN 1.199 nan 8.240 nan 0.000 0.509 52 T N 0.960 115.680 114.554 0.277 0.000 3.048 52 T HA 0.378 4.728 4.350 0.000 0.000 0.254 52 T C 1.229 175.976 174.700 0.078 0.000 0.942 52 T CA 1.087 63.246 62.100 0.099 0.000 0.931 52 T CB -0.675 68.175 68.868 -0.030 0.000 1.220 52 T HN 0.769 nan 8.240 nan 0.000 0.503 53 G N 1.499 110.378 108.800 0.132 0.000 2.961 53 G HA2 0.522 4.482 3.960 0.000 0.000 0.150 53 G HA3 0.522 4.482 3.960 0.000 0.000 0.150 53 G C 0.006 174.920 174.900 0.023 0.000 1.864 53 G CA 0.374 45.521 45.100 0.079 0.000 0.992 53 G HN 1.253 nan 8.290 nan 0.000 0.458 54 A N -1.625 121.194 122.820 -0.002 0.000 1.853 54 A HA 0.509 4.829 4.320 0.000 0.000 0.260 54 A C -0.714 176.842 177.584 -0.048 0.000 0.973 54 A CA -0.394 51.612 52.037 -0.052 0.000 0.811 54 A CB -0.075 18.903 19.000 -0.036 0.000 0.795 54 A HN 0.609 nan 8.150 nan 0.000 0.331 55 K N 1.699 122.047 120.400 -0.088 0.000 2.267 55 K HA 0.526 4.846 4.320 0.000 0.000 0.246 55 K C -0.355 176.211 176.600 -0.056 0.000 0.954 55 K CA -0.805 55.447 56.287 -0.059 0.000 0.824 55 K CB 1.249 33.709 32.500 -0.066 0.000 1.167 55 K HN 0.670 nan 8.250 nan 0.000 0.431 56 K N 1.956 122.338 120.400 -0.030 0.000 2.447 56 K HA -0.004 4.316 4.320 0.000 0.000 0.281 56 K C 0.872 177.457 176.600 -0.026 0.000 1.031 56 K CA 0.078 56.351 56.287 -0.024 0.000 1.019 56 K CB 1.002 33.496 32.500 -0.011 0.000 0.918 56 K HN 0.753 nan 8.250 nan 0.000 0.476 57 A N 4.390 127.193 122.820 -0.028 0.000 1.884 57 A HA -0.312 4.008 4.320 0.000 0.000 0.219 57 A C 1.706 179.285 177.584 -0.009 0.000 1.197 57 A CA 2.448 54.471 52.037 -0.023 0.000 0.637 57 A CB -0.848 18.141 19.000 -0.019 0.000 0.827 57 A HN 0.984 nan 8.150 nan 0.000 0.450 58 N N -1.656 117.041 118.700 -0.006 0.000 2.585 58 N HA -0.119 4.621 4.740 0.000 0.000 0.188 58 N C 1.285 176.798 175.510 0.005 0.000 1.102 58 N CA 1.059 54.109 53.050 0.001 0.000 0.920 58 N CB -0.057 38.431 38.487 0.000 0.000 0.963 58 N HN 0.409 nan 8.380 nan 0.000 0.447 59 R N -0.289 120.213 120.500 0.004 0.000 2.404 59 R HA 0.240 4.580 4.340 0.000 0.000 0.237 59 R C -0.291 176.020 176.300 0.019 0.000 0.907 59 R CA -0.176 55.929 56.100 0.009 0.000 1.063 59 R CB 0.276 30.581 30.300 0.007 0.000 1.134 59 R HN 0.174 nan 8.270 nan 0.000 0.529 60 V N 3.448 123.372 119.914 0.017 0.000 2.508 60 V HA 0.086 4.206 4.120 0.000 0.000 0.281 60 V C 0.288 176.412 176.094 0.051 0.000 1.041 60 V CA 0.075 62.400 62.300 0.041 0.000 1.016 60 V CB 1.334 33.170 31.823 0.022 0.000 0.984 60 V HN 0.372 nan 8.190 nan 0.000 0.478 61 T N 4.067 118.662 114.554 0.068 0.000 2.907 61 T HA 0.357 4.707 4.350 0.000 0.000 0.284 61 T C 1.151 175.888 174.700 0.063 0.000 1.004 61 T CA -0.774 61.358 62.100 0.053 0.000 1.063 61 T CB 1.349 70.242 68.868 0.043 0.000 0.992 61 T HN 0.580 nan 8.240 nan 0.000 0.483 62 K N 1.649 122.076 120.400 0.046 0.000 2.097 62 K HA -0.134 4.186 4.320 0.000 0.000 0.214 62 K C -0.775 175.859 176.600 0.055 0.000 1.052 62 K CA 1.939 58.253 56.287 0.045 0.000 0.932 62 K CB -1.645 30.873 32.500 0.030 0.000 0.716 62 K HN 0.541 nan 8.250 nan 0.000 0.455 63 P HA -0.059 nan 4.420 nan 0.000 0.213 63 P C 1.154 178.501 177.300 0.079 0.000 1.169 63 P CA 1.037 64.166 63.100 0.049 0.000 0.885 63 P CB -0.035 31.685 31.700 0.032 0.000 0.779 64 E N 0.159 120.410 120.200 0.086 0.000 2.095 64 E HA -0.309 4.041 4.350 0.000 0.000 0.212 64 E C 2.086 178.824 176.600 0.230 0.000 1.044 64 E CA 1.738 58.212 56.400 0.123 0.000 0.857 64 E CB -0.965 28.837 29.700 0.170 0.000 0.764 64 E HN 0.114 nan 8.360 nan 0.000 0.462 65 A N 1.160 124.117 122.820 0.229 0.000 1.896 65 A HA -0.243 4.077 4.320 0.000 0.000 0.220 65 A C 2.517 180.229 177.584 0.212 0.000 1.206 65 A CA 2.344 54.525 52.037 0.240 0.000 0.647 65 A CB -1.558 17.521 19.000 0.131 0.000 0.828 65 A HN 0.423 nan 8.150 nan 0.000 0.455 66 G N -2.063 106.814 108.800 0.129 0.000 2.448 66 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 66 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 66 G C 1.553 176.493 174.900 0.066 0.000 1.127 66 G CA 1.245 46.392 45.100 0.079 0.000 0.766 66 G HN 0.689 nan 8.290 nan 0.000 0.552 67 H N 0.536 119.592 119.070 -0.024 0.000 2.256 67 H HA -0.054 4.502 4.556 0.000 0.000 0.299 67 H C 2.383 177.649 175.328 -0.102 0.000 1.071 67 H CA 1.531 57.504 56.048 -0.125 0.000 1.280 67 H CB -0.613 28.978 29.762 -0.285 0.000 1.370 67 H HN 0.359 nan 8.280 nan 0.000 0.490 68 F N 0.805 120.897 119.950 0.236 0.000 2.043 68 F HA -0.277 4.250 4.527 0.000 0.000 0.297 68 F C 3.068 178.931 175.800 0.106 0.000 1.121 68 F CA 1.425 59.512 58.000 0.145 0.000 1.199 68 F CB -0.924 38.120 39.000 0.073 0.000 0.968 68 F HN 0.281 nan 8.300 nan 0.000 0.478 69 A N -0.242 122.740 122.820 0.269 0.000 1.944 69 A HA -0.331 3.989 4.320 0.000 0.000 0.222 69 A C 1.424 179.070 177.584 0.104 0.000 1.237 69 A CA 1.903 54.029 52.037 0.148 0.000 0.668 69 A CB -1.130 17.932 19.000 0.104 0.000 0.830 69 A HN 0.325 nan 8.150 nan 0.000 0.471 70 K N -0.134 120.311 120.400 0.074 0.000 2.315 70 K HA 0.442 4.762 4.320 0.000 0.000 0.291 70 K C -0.125 176.521 176.600 0.076 0.000 1.074 70 K CA 0.571 56.880 56.287 0.037 0.000 0.936 70 K CB -0.463 32.016 32.500 -0.035 0.000 1.049 70 K HN 1.571 nan 8.250 nan 0.000 0.471 71 A N 2.708 125.576 122.820 0.080 0.000 2.435 71 A HA 0.045 4.365 4.320 0.000 0.000 0.686 71 A C 0.240 177.898 177.584 0.122 0.000 0.138 71 A CA -0.398 51.700 52.037 0.103 0.000 0.024 71 A CB -1.570 17.503 19.000 0.122 0.000 3.974 71 A HN 1.029 nan 8.150 nan 0.000 0.548 72 G N 0.801 109.670 108.800 0.114 0.000 2.239 72 G HA2 0.493 4.453 3.960 0.000 0.000 0.278 72 G HA3 0.493 4.453 3.960 0.000 0.000 0.278 72 G C 1.205 176.194 174.900 0.148 0.000 1.071 72 G CA 0.886 46.052 45.100 0.109 0.000 1.198 72 G HN 2.239 nan 8.290 nan 0.000 0.410 73 V N 2.151 122.152 119.914 0.144 0.000 2.301 73 V HA -0.141 3.979 4.120 0.000 0.000 0.220 73 V C 1.375 177.505 176.094 0.061 0.000 0.954 73 V CA 1.598 64.000 62.300 0.171 0.000 1.009 73 V CB -1.198 30.678 31.823 0.087 0.000 0.663 73 V HN 0.938 nan 8.190 nan 0.000 0.496 74 E N 0.100 120.261 120.200 -0.065 0.000 2.246 74 E HA -0.201 4.149 4.350 0.000 0.000 0.211 74 E C 0.284 176.651 176.600 -0.389 0.000 1.278 74 E CA 0.001 56.317 56.400 -0.140 0.000 0.694 74 E CB -1.348 28.327 29.700 -0.042 0.000 1.166 74 E HN 1.340 nan 8.360 nan 0.000 0.370 75 A N 1.439 123.832 122.820 -0.711 0.000 2.573 75 A HA 0.373 4.693 4.320 0.000 0.000 0.250 75 A C 0.825 177.935 177.584 -0.790 0.000 1.049 75 A CA 0.988 52.087 52.037 -1.563 0.000 0.767 75 A CB 0.409 18.786 19.000 -1.037 0.000 0.965 75 A HN 0.504 nan 8.150 nan 0.000 0.514 76 G N 1.214 109.646 108.800 -0.613 0.000 2.441 76 G HA2 0.449 4.409 3.960 0.000 0.000 0.334 76 G HA3 0.449 4.409 3.960 0.000 0.000 0.334 76 G C 0.800 175.771 174.900 0.118 0.000 1.161 76 G CA -0.528 44.545 45.100 -0.044 0.000 0.935 76 G HN 0.877 nan 8.290 nan 0.000 0.488 77 R N -0.154 120.439 120.500 0.155 0.000 2.261 77 R HA -0.219 4.121 4.340 0.000 0.000 0.252 77 R C 1.282 177.694 176.300 0.187 0.000 1.116 77 R CA 2.569 58.790 56.100 0.200 0.000 0.942 77 R CB -0.340 30.140 30.300 0.301 0.000 0.932 77 R HN 0.763 nan 8.270 nan 0.000 0.441 78 G N -2.869 106.046 108.800 0.193 0.000 2.570 78 G HA2 0.484 4.444 3.960 0.000 0.000 0.310 78 G HA3 0.484 4.444 3.960 0.000 0.000 0.310 78 G C -1.951 172.537 174.900 -0.686 0.000 1.266 78 G CA -0.893 44.030 45.100 -0.294 0.000 0.825 78 G HN 0.073 nan 8.290 nan 0.000 0.483 79 L N -0.467 120.028 121.223 -1.213 0.000 2.409 79 L HA 0.782 5.122 4.340 0.000 0.000 0.262 79 L C -1.140 175.070 176.870 -1.101 0.000 0.992 79 L CA -0.445 53.887 54.840 -0.847 0.000 0.817 79 L CB 2.376 44.173 42.059 -0.437 0.000 1.350 79 L HN 0.588 nan 8.230 nan 0.000 0.411 80 W N 0.982 122.306 121.300 0.041 0.000 3.129 80 W HA 0.489 5.149 4.660 -0.000 0.000 0.333 80 W C -0.577 175.960 176.519 0.030 0.000 1.141 80 W CA -0.480 56.863 57.345 -0.004 0.000 1.224 80 W CB 2.138 31.607 29.460 0.014 0.000 1.393 80 W HN 0.491 nan 8.180 nan 0.000 0.499 81 E N 1.148 121.401 120.200 0.087 0.000 2.250 81 E HA 0.639 4.989 4.350 0.000 0.000 0.269 81 E C -1.450 175.088 176.600 -0.102 0.000 1.018 81 E CA -0.698 55.773 56.400 0.120 0.000 0.873 81 E CB 1.779 31.546 29.700 0.112 0.000 1.134 81 E HN 0.169 nan 8.360 nan 0.000 0.403 82 F N 0.598 120.632 119.950 0.141 0.000 2.588 82 F HA 0.314 4.841 4.527 0.000 0.000 0.314 82 F C 0.170 176.037 175.800 0.112 0.000 1.134 82 F CA -1.166 56.900 58.000 0.110 0.000 0.961 82 F CB 1.401 40.455 39.000 0.090 0.000 1.239 82 F HN 0.053 nan 8.300 nan 0.000 0.448 83 R N 3.104 123.751 120.500 0.244 0.000 2.543 83 R HA 0.521 4.861 4.340 0.000 0.000 0.277 83 R C -0.603 175.797 176.300 0.167 0.000 1.074 83 R CA -0.348 55.873 56.100 0.202 0.000 1.076 83 R CB 0.779 31.160 30.300 0.133 0.000 0.993 83 R HN 0.620 nan 8.270 nan 0.000 0.459 84 L N 0.498 121.801 121.223 0.133 0.000 2.376 84 L HA 0.671 5.011 4.340 0.000 0.000 0.267 84 L C 0.402 177.312 176.870 0.066 0.000 1.035 84 L CA -0.728 54.161 54.840 0.082 0.000 0.800 84 L CB 1.248 43.341 42.059 0.056 0.000 1.290 84 L HN 0.641 nan 8.230 nan 0.000 0.462 85 A N 0.763 123.609 122.820 0.042 0.000 3.422 85 A HA 0.531 4.851 4.320 0.000 0.000 0.271 85 A C -0.400 177.198 177.584 0.023 0.000 1.104 85 A CA -0.244 51.813 52.037 0.035 0.000 0.899 85 A CB 0.082 19.100 19.000 0.031 0.000 1.309 85 A HN 0.638 nan 8.150 nan 0.000 0.580 86 E N -1.335 118.879 120.200 0.022 0.000 3.293 86 E HA -0.140 4.210 4.350 0.000 0.000 0.316 86 E C 0.213 176.821 176.600 0.013 0.000 0.881 86 E CA 1.193 57.603 56.400 0.017 0.000 1.096 86 E CB -1.802 27.907 29.700 0.015 0.000 1.543 86 E HN 1.520 nan 8.360 nan 0.000 0.406 87 G N 0.010 108.817 108.800 0.011 0.000 2.591 87 G HA2 0.612 4.572 3.960 0.000 0.000 0.306 87 G HA3 0.612 4.572 3.960 0.000 0.000 0.306 87 G C -0.201 174.697 174.900 -0.003 0.000 1.334 87 G CA -0.580 44.522 45.100 0.003 0.000 0.981 87 G HN -0.112 nan 8.290 nan 0.000 0.491 88 E N 0.211 120.408 120.200 -0.004 0.000 2.267 88 E HA 0.670 5.020 4.350 0.000 0.000 0.258 88 E C -0.757 175.790 176.600 -0.088 0.000 1.074 88 E CA -0.555 55.841 56.400 -0.006 0.000 0.915 88 E CB 2.246 31.978 29.700 0.053 0.000 1.186 88 E HN 0.502 nan 8.360 nan 0.000 0.439 89 E N -0.141 119.985 120.200 -0.124 0.000 2.478 89 E HA 0.230 4.580 4.350 0.000 0.000 0.293 89 E C -1.676 174.765 176.600 -0.266 0.000 1.011 89 E CA -0.315 55.855 56.400 -0.384 0.000 0.834 89 E CB 0.730 30.270 29.700 -0.266 0.000 1.226 89 E HN 0.290 nan 8.360 nan 0.000 0.419 90 F N 0.842 120.801 119.950 0.015 0.000 2.408 90 F HA 0.373 4.900 4.527 0.000 0.000 0.344 90 F C 1.711 177.525 175.800 0.023 0.000 1.112 90 F CA -0.949 57.061 58.000 0.015 0.000 1.096 90 F CB 1.103 40.110 39.000 0.013 0.000 1.129 90 F HN 0.429 nan 8.300 nan 0.000 0.486 91 T N 0.715 115.358 114.554 0.150 0.000 3.052 91 T HA -0.099 4.251 4.350 0.000 0.000 0.270 91 T C 1.057 175.837 174.700 0.133 0.000 1.147 91 T CA 0.723 62.883 62.100 0.100 0.000 1.089 91 T CB -0.631 68.286 68.868 0.082 0.000 0.875 91 T HN 0.458 nan 8.240 nan 0.000 0.541 92 V N 2.252 122.291 119.914 0.209 0.000 2.756 92 V HA 0.094 4.214 4.120 0.000 0.000 0.298 92 V C 1.760 177.957 176.094 0.173 0.000 1.451 92 V CA 0.461 62.880 62.300 0.199 0.000 1.499 92 V CB -2.390 29.584 31.823 0.251 0.000 1.163 92 V HN 0.725 nan 8.190 nan 0.000 0.424 93 G N 1.469 110.346 108.800 0.128 0.000 2.424 93 G HA2 -0.394 3.566 3.960 0.000 0.000 0.290 93 G HA3 -0.394 3.566 3.960 0.000 0.000 0.290 93 G C 0.858 175.814 174.900 0.093 0.000 0.912 93 G CA 1.044 46.206 45.100 0.105 0.000 1.142 93 G HN 0.725 nan 8.290 nan 0.000 0.501 94 Q N -0.187 119.655 119.800 0.070 0.000 2.242 94 Q HA -0.134 4.206 4.340 0.000 0.000 0.211 94 Q C 1.321 177.344 176.000 0.038 0.000 0.992 94 Q CA 1.408 57.241 55.803 0.050 0.000 0.889 94 Q CB -0.122 28.459 28.738 -0.262 0.000 0.913 94 Q HN 0.906 nan 8.270 nan 0.000 0.422 95 S N -0.594 115.113 115.700 0.012 0.000 3.823 95 S HA -0.131 4.339 4.470 0.000 0.000 0.560 95 S C -0.550 174.039 174.600 -0.019 0.000 0.724 95 S CA 0.208 58.413 58.200 0.008 0.000 1.394 95 S CB -1.293 61.924 63.200 0.029 0.000 0.856 95 S HN 0.415 nan 8.310 nan 0.000 0.768 96 I N 2.561 123.103 120.570 -0.048 0.000 2.416 96 I HA 0.352 4.522 4.170 0.000 0.000 0.288 96 I C 0.862 176.938 176.117 -0.067 0.000 1.051 96 I CA 0.014 61.275 61.300 -0.065 0.000 1.375 96 I CB 1.463 39.404 38.000 -0.099 0.000 1.407 96 I HN 0.495 nan 8.210 nan 0.000 0.516 97 S N 4.460 120.125 115.700 -0.058 0.000 2.623 97 S HA 0.327 4.797 4.470 0.000 0.000 0.278 97 S C 1.187 175.719 174.600 -0.113 0.000 1.148 97 S CA -0.627 57.528 58.200 -0.075 0.000 1.028 97 S CB 1.242 64.411 63.200 -0.052 0.000 1.145 97 S HN 0.396 nan 8.310 nan 0.000 0.523 98 V N 1.926 121.755 119.914 -0.141 0.000 2.871 98 V HA -0.034 4.086 4.120 0.000 0.000 0.256 98 V C 2.167 178.197 176.094 -0.107 0.000 1.082 98 V CA 1.571 63.741 62.300 -0.217 0.000 1.105 98 V CB -1.918 29.770 31.823 -0.225 0.000 0.713 98 V HN 0.977 nan 8.190 nan 0.000 0.473 99 E N 1.298 121.467 120.200 -0.051 0.000 2.755 99 E HA -0.474 3.876 4.350 0.000 0.000 0.241 99 E C 1.914 178.546 176.600 0.053 0.000 0.977 99 E CA 2.353 58.752 56.400 -0.003 0.000 1.398 99 E CB -1.334 28.364 29.700 -0.004 0.000 1.343 99 E HN 0.387 nan 8.360 nan 0.000 0.482 100 L N 0.452 121.727 121.223 0.087 0.000 2.125 100 L HA -0.251 4.089 4.340 0.000 0.000 0.234 100 L C 2.403 179.479 176.870 0.343 0.000 1.110 100 L CA 2.453 57.424 54.840 0.218 0.000 0.832 100 L CB -0.800 41.443 42.059 0.308 0.000 0.922 100 L HN 0.384 nan 8.230 nan 0.000 0.449 101 F N -0.505 119.420 119.950 -0.041 0.000 2.797 101 F HA 0.283 4.810 4.527 0.000 0.000 0.302 101 F C 2.191 177.977 175.800 -0.024 0.000 1.130 101 F CA 0.061 58.042 58.000 -0.031 0.000 1.387 101 F CB -1.791 37.189 39.000 -0.032 0.000 1.107 101 F HN 0.205 nan 8.300 nan 0.000 0.577 102 A N 0.399 123.317 122.820 0.163 0.000 1.896 102 A HA -0.318 4.002 4.320 0.000 0.000 0.220 102 A C 2.050 179.670 177.584 0.061 0.000 1.206 102 A CA 2.456 54.542 52.037 0.083 0.000 0.647 102 A CB -0.969 18.061 19.000 0.051 0.000 0.828 102 A HN 0.369 nan 8.150 nan 0.000 0.455 103 D N -0.793 119.634 120.400 0.045 0.000 1.966 103 D HA -0.004 4.636 4.640 0.000 0.000 0.256 103 D C 0.503 176.813 176.300 0.017 0.000 0.991 103 D CA 1.393 55.406 54.000 0.021 0.000 0.928 103 D CB -0.715 40.088 40.800 0.004 0.000 1.166 103 D HN 0.460 nan 8.370 nan 0.000 0.469 104 V N 0.975 120.877 119.914 -0.019 0.000 4.870 104 V HA -0.219 3.901 4.120 0.000 0.000 0.435 104 V C 1.078 177.162 176.094 -0.017 0.000 0.743 104 V CA 1.106 63.372 62.300 -0.057 0.000 1.662 104 V CB -0.788 30.941 31.823 -0.156 0.000 1.945 104 V HN 0.499 nan 8.190 nan 0.000 0.485 105 K N 3.977 124.364 120.400 -0.022 0.000 2.379 105 K HA 0.113 4.433 4.320 0.000 0.000 0.194 105 K C 1.238 177.834 176.600 -0.006 0.000 1.031 105 K CA 0.885 57.170 56.287 -0.004 0.000 1.037 105 K CB 0.243 32.739 32.500 -0.005 0.000 0.824 105 K HN 0.745 nan 8.250 nan 0.000 0.516 106 K N -0.652 119.731 120.400 -0.029 0.000 2.311 106 K HA 0.309 4.629 4.320 0.000 0.000 0.206 106 K C -0.236 176.354 176.600 -0.016 0.000 1.056 106 K CA 0.248 56.516 56.287 -0.031 0.000 1.051 106 K CB -0.297 32.169 32.500 -0.057 0.000 1.299 106 K HN -0.244 nan 8.250 nan 0.000 0.461 107 V N 1.851 121.737 119.914 -0.046 0.000 3.401 107 V HA -0.167 3.953 4.120 0.000 0.000 0.488 107 V C -0.484 175.626 176.094 0.027 0.000 0.682 107 V CA 0.673 62.974 62.300 0.002 0.000 2.033 107 V CB -0.289 31.596 31.823 0.103 0.000 2.477 107 V HN 0.633 nan 8.190 nan 0.000 0.503 108 D N 1.726 122.151 120.400 0.040 0.000 2.463 108 D HA 0.320 4.960 4.640 0.000 0.000 0.237 108 D C 0.464 176.790 176.300 0.042 0.000 1.013 108 D CA 1.335 55.355 54.000 0.033 0.000 0.910 108 D CB 0.659 41.472 40.800 0.022 0.000 1.080 108 D HN 0.941 nan 8.370 nan 0.000 0.498 109 V N 1.592 121.545 119.914 0.065 0.000 4.056 109 V HA -0.207 3.913 4.120 0.000 0.000 0.459 109 V C 0.021 176.131 176.094 0.027 0.000 0.682 109 V CA 0.460 62.789 62.300 0.048 0.000 1.872 109 V CB -1.767 30.076 31.823 0.035 0.000 2.268 109 V HN 0.121 nan 8.190 nan 0.000 0.494 110 T N 3.651 118.219 114.554 0.023 0.000 2.944 110 T HA 0.887 5.237 4.350 0.000 0.000 0.284 110 T C 0.581 175.284 174.700 0.005 0.000 1.010 110 T CA 0.159 62.266 62.100 0.012 0.000 1.025 110 T CB 1.997 70.871 68.868 0.011 0.000 1.079 110 T HN 1.513 nan 8.240 nan 0.000 0.516 111 G N -0.007 108.795 108.800 0.003 0.000 2.488 111 G HA2 0.518 4.478 3.960 0.000 0.000 0.301 111 G HA3 0.518 4.478 3.960 0.000 0.000 0.301 111 G C -1.489 173.412 174.900 0.002 0.000 1.339 111 G CA -0.712 44.389 45.100 0.001 0.000 0.803 111 G HN 0.611 nan 8.290 nan 0.000 0.482 112 T N 1.330 115.884 114.554 0.000 0.000 2.842 112 T HA 0.518 4.868 4.350 0.000 0.000 0.308 112 T C 0.574 175.263 174.700 -0.018 0.000 1.041 112 T CA -0.073 62.025 62.100 -0.004 0.000 0.964 112 T CB 0.832 69.704 68.868 0.006 0.000 0.972 112 T HN 1.148 nan 8.240 nan 0.000 0.460 113 S N 3.677 119.360 115.700 -0.028 0.000 2.544 113 S HA 0.134 4.604 4.470 0.000 0.000 0.290 113 S C 0.467 175.036 174.600 -0.051 0.000 1.276 113 S CA -0.878 57.297 58.200 -0.042 0.000 1.075 113 S CB -0.113 63.054 63.200 -0.054 0.000 0.849 113 S HN 0.596 nan 8.310 nan 0.000 0.494 114 K N 2.988 123.357 120.400 -0.051 0.000 2.505 114 K HA 0.298 4.618 4.320 0.000 0.000 0.272 114 K C 0.565 177.115 176.600 -0.084 0.000 0.963 114 K CA 0.391 56.644 56.287 -0.057 0.000 0.932 114 K CB -0.719 31.751 32.500 -0.051 0.000 0.924 114 K HN 0.733 nan 8.250 nan 0.000 0.520 115 G N 1.087 109.832 108.800 -0.090 0.000 2.356 115 G HA2 0.203 4.164 3.960 0.000 0.000 0.312 115 G HA3 0.203 4.164 3.960 0.000 0.000 0.312 115 G C 0.021 174.807 174.900 -0.190 0.000 1.096 115 G CA -0.866 44.156 45.100 -0.129 0.000 0.950 115 G HN 0.447 nan 8.290 nan 0.000 0.428 116 K N 1.884 122.127 120.400 -0.263 0.000 2.211 116 K HA 0.149 4.469 4.320 0.000 0.000 0.201 116 K C 1.838 177.941 176.600 -0.829 0.000 1.052 116 K CA 0.834 56.894 56.287 -0.377 0.000 0.973 116 K CB 0.693 33.017 32.500 -0.293 0.000 0.766 116 K HN 0.926 nan 8.250 nan 0.000 0.466 117 G N 0.561 108.884 108.800 -0.796 0.000 2.259 117 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 117 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 117 G C 0.805 175.192 174.900 -0.855 0.000 1.001 117 G CA 0.330 44.797 45.100 -1.054 0.000 0.627 117 G HN 0.382 nan 8.290 nan 0.000 0.501 118 F N -3.840 116.078 119.950 -0.053 0.000 1.733 118 F HA 0.453 4.980 4.527 0.000 0.000 0.384 118 F C 2.142 177.901 175.800 -0.067 0.000 1.044 118 F CA 1.085 59.057 58.000 -0.047 0.000 1.119 118 F CB -0.916 38.065 39.000 -0.031 0.000 1.614 118 F HN 1.595 nan 8.300 nan 0.000 0.334 119 A N 1.228 124.220 122.820 0.287 0.000 1.282 119 A HA 0.165 4.485 4.320 0.000 0.000 0.226 119 A C 2.200 179.863 177.584 0.132 0.000 0.465 119 A CA 2.872 54.980 52.037 0.117 0.000 1.095 119 A CB -2.287 16.642 19.000 -0.118 0.000 1.470 119 A HN 2.747 nan 8.150 nan 0.000 0.723 120 G N -2.673 106.165 108.800 0.063 0.000 2.705 120 G HA2 0.436 4.396 3.960 0.000 0.000 0.686 120 G HA3 0.436 4.396 3.960 0.000 0.000 0.686 120 G C 0.412 175.287 174.900 -0.041 0.000 1.285 120 G CA 0.635 45.753 45.100 0.029 0.000 0.800 120 G HN 2.746 nan 8.290 nan 0.000 0.611 121 T N -1.082 113.427 114.554 -0.074 0.000 2.934 121 T HA 0.561 4.911 4.350 0.000 0.000 0.306 121 T C 1.337 176.024 174.700 -0.022 0.000 1.042 121 T CA 1.100 63.075 62.100 -0.209 0.000 1.145 121 T CB 1.685 70.253 68.868 -0.500 0.000 0.982 121 T HN 2.308 nan 8.240 nan 0.000 0.544 122 V N 1.304 121.250 119.914 0.054 0.000 0.471 122 V HA -0.187 3.933 4.120 0.000 0.000 0.092 122 V C 2.015 178.149 176.094 0.067 0.000 2.441 122 V CA 1.102 63.490 62.300 0.147 0.000 3.665 122 V CB -1.793 30.104 31.823 0.124 0.000 0.944 122 V HN 0.961 nan 8.190 nan 0.000 0.991 123 K N 0.309 120.707 120.400 -0.002 0.000 2.031 123 K HA -0.067 4.253 4.320 0.000 0.000 0.205 123 K C 2.036 178.545 176.600 -0.151 0.000 1.049 123 K CA 1.942 58.199 56.287 -0.051 0.000 0.939 123 K CB 0.000 32.471 32.500 -0.049 0.000 0.717 123 K HN 0.451 nan 8.250 nan 0.000 0.438 124 R N -1.100 119.241 120.500 -0.265 0.000 2.093 124 R HA -0.069 4.271 4.340 0.000 0.000 0.224 124 R C 0.570 176.409 176.300 -0.769 0.000 1.101 124 R CA 1.577 57.306 56.100 -0.618 0.000 0.979 124 R CB 0.056 29.907 30.300 -0.748 0.000 0.877 124 R HN 0.279 nan 8.270 nan 0.000 0.441 125 W N -0.324 120.925 121.300 -0.085 0.000 2.467 125 W HA 0.408 5.068 4.660 0.000 0.000 0.369 125 W C -0.304 176.322 176.519 0.178 0.000 0.938 125 W CA -0.495 56.851 57.345 0.002 0.000 1.845 125 W CB 0.290 29.680 29.460 -0.117 0.000 1.167 125 W HN 0.166 nan 8.180 nan 0.000 0.558 126 N N -0.640 118.222 118.700 0.271 0.000 2.863 126 N HA -0.255 4.485 4.740 0.000 0.000 0.245 126 N C 0.204 175.928 175.510 0.358 0.000 1.001 126 N CA 0.214 53.415 53.050 0.252 0.000 0.901 126 N CB -1.645 36.966 38.487 0.206 0.000 1.124 126 N HN 0.133 nan 8.380 nan 0.000 0.582 127 F N 1.343 121.381 119.950 0.146 0.000 2.641 127 F HA -0.155 4.372 4.527 -0.000 0.000 0.350 127 F C 1.457 177.305 175.800 0.079 0.000 1.120 127 F CA 0.257 58.325 58.000 0.114 0.000 1.348 127 F CB 0.340 39.416 39.000 0.127 0.000 1.005 127 F HN -0.040 nan 8.300 nan 0.000 0.621 128 R N 1.421 121.992 120.500 0.117 0.000 2.407 128 R HA 0.262 4.602 4.340 0.000 0.000 0.303 128 R C -0.378 175.972 176.300 0.084 0.000 0.981 128 R CA -0.764 55.381 56.100 0.075 0.000 0.905 128 R CB 1.324 31.628 30.300 0.007 0.000 1.099 128 R HN 0.536 nan 8.270 nan 0.000 0.459 129 T N 2.867 117.476 114.554 0.091 0.000 2.939 129 T HA -0.053 4.297 4.350 0.000 0.000 0.319 129 T C 0.667 175.401 174.700 0.056 0.000 1.082 129 T CA -0.009 62.147 62.100 0.093 0.000 1.133 129 T CB 0.480 69.405 68.868 0.094 0.000 1.019 129 T HN 0.374 nan 8.240 nan 0.000 0.548 130 Q N 0.979 120.809 119.800 0.049 0.000 2.414 130 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 130 Q C -0.242 175.759 176.000 0.003 0.000 1.058 130 Q CA -0.664 55.140 55.803 0.001 0.000 1.025 130 Q CB 0.354 29.071 28.738 -0.035 0.000 1.196 130 Q HN 0.580 nan 8.270 nan 0.000 0.586 131 D N -0.391 119.995 120.400 -0.023 0.000 2.443 131 D HA 0.097 4.737 4.640 0.000 0.000 0.239 131 D C 0.280 176.588 176.300 0.013 0.000 1.136 131 D CA 0.300 54.306 54.000 0.009 0.000 0.879 131 D CB 0.946 41.755 40.800 0.014 0.000 1.195 131 D HN 0.592 nan 8.370 nan 0.000 0.443 132 A N 2.131 125.025 122.820 0.123 0.000 2.021 132 A HA 0.064 4.384 4.320 0.000 0.000 0.216 132 A C 1.263 178.977 177.584 0.217 0.000 1.163 132 A CA 0.945 53.148 52.037 0.278 0.000 0.676 132 A CB 0.137 19.265 19.000 0.213 0.000 0.818 132 A HN 0.517 nan 8.150 nan 0.000 0.453 133 T N -3.799 110.840 114.554 0.143 0.000 2.644 133 T HA 0.440 4.790 4.350 0.000 0.000 0.253 133 T C 0.075 174.855 174.700 0.133 0.000 0.910 133 T CA 0.085 62.252 62.100 0.112 0.000 1.066 133 T CB 0.416 69.332 68.868 0.080 0.000 1.484 133 T HN 0.386 nan 8.240 nan 0.000 0.560 134 H N -0.908 118.169 119.070 0.011 0.000 2.936 134 H HA -0.200 4.356 4.556 0.000 0.000 0.276 134 H C 0.938 176.260 175.328 -0.010 0.000 1.216 134 H CA 1.475 57.523 56.048 -0.000 0.000 1.132 134 H CB -1.504 28.256 29.762 -0.004 0.000 1.303 134 H HN 1.233 nan 8.280 nan 0.000 0.370 135 G N 0.087 108.914 108.800 0.045 0.000 2.179 135 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 135 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 135 G C 0.140 175.042 174.900 0.005 0.000 0.990 135 G CA 0.161 45.275 45.100 0.023 0.000 0.646 135 G HN 0.600 nan 8.290 nan 0.000 0.517 136 N N 1.206 119.896 118.700 -0.017 0.000 2.438 136 N HA 0.261 5.001 4.740 0.000 0.000 0.267 136 N C -0.188 175.267 175.510 -0.090 0.000 1.222 136 N CA 0.743 53.730 53.050 -0.105 0.000 0.930 136 N CB 0.425 38.755 38.487 -0.262 0.000 1.083 136 N HN 0.128 nan 8.380 nan 0.000 0.476 137 S N 5.132 120.799 115.700 -0.055 0.000 2.695 137 S HA 0.306 4.776 4.470 0.000 0.000 0.275 137 S C 0.565 175.179 174.600 0.023 0.000 1.203 137 S CA -0.596 57.607 58.200 0.005 0.000 1.061 137 S CB -0.349 62.856 63.200 0.009 0.000 1.152 137 S HN 0.679 nan 8.310 nan 0.000 0.495 138 L N 1.222 122.508 121.223 0.104 0.000 3.610 138 L HA -0.162 4.178 4.340 0.000 0.000 0.425 138 L C -0.345 176.601 176.870 0.126 0.000 1.254 138 L CA 0.005 54.935 54.840 0.150 0.000 0.874 138 L CB -2.328 39.780 42.059 0.081 0.000 1.932 138 L HN 0.588 nan 8.230 nan 0.000 0.790 139 S N -1.619 114.142 115.700 0.100 0.000 2.777 139 S HA 0.301 4.771 4.470 0.000 0.000 0.140 139 S C 0.372 174.955 174.600 -0.029 0.000 1.233 139 S CA -0.774 57.454 58.200 0.046 0.000 1.157 139 S CB 0.138 63.330 63.200 -0.013 0.000 1.600 139 S HN 0.427 nan 8.310 nan 0.000 0.432 140 H N 0.835 119.931 119.070 0.043 0.000 2.695 140 H HA 0.275 4.831 4.556 0.000 0.000 0.267 140 H C 1.457 176.821 175.328 0.060 0.000 0.973 140 H CA -0.121 55.955 56.048 0.047 0.000 1.223 140 H CB 0.678 30.464 29.762 0.040 0.000 1.442 140 H HN 0.236 nan 8.280 nan 0.000 0.478 141 R N 1.674 122.296 120.500 0.202 0.000 2.365 141 R HA 0.115 4.455 4.340 0.000 0.000 0.223 141 R C 0.689 177.076 176.300 0.146 0.000 0.899 141 R CA -0.034 56.155 56.100 0.149 0.000 1.059 141 R CB 0.966 31.331 30.300 0.109 0.000 1.086 141 R HN 0.012 nan 8.270 nan 0.000 0.522 142 V N 0.046 120.041 119.914 0.135 0.000 3.178 142 V HA 0.049 4.170 4.120 0.000 0.000 0.306 142 V C -1.584 174.617 176.094 0.178 0.000 1.107 142 V CA -0.973 61.403 62.300 0.125 0.000 1.195 142 V CB 0.465 32.346 31.823 0.095 0.000 0.993 142 V HN -0.021 nan 8.190 nan 0.000 0.493 143 P HA 0.203 nan 4.420 nan 0.000 0.221 143 P C 0.823 178.253 177.300 0.217 0.000 1.155 143 P CA 1.095 64.386 63.100 0.318 0.000 0.812 143 P CB -0.357 31.488 31.700 0.242 0.000 0.801 144 G N 0.730 109.603 108.800 0.123 0.000 2.505 144 G HA2 -0.040 3.920 3.960 0.000 0.000 0.191 144 G HA3 -0.040 3.920 3.960 0.000 0.000 0.191 144 G C -0.084 174.843 174.900 0.045 0.000 0.542 144 G CA 0.183 45.323 45.100 0.066 0.000 0.917 144 G HN 0.499 nan 8.290 nan 0.000 0.336 145 S N 0.254 115.973 115.700 0.031 0.000 2.935 145 S HA -0.150 4.320 4.470 0.000 0.000 0.851 145 S C 1.032 175.645 174.600 0.022 0.000 0.902 145 S CA 1.031 59.238 58.200 0.012 0.000 1.428 145 S CB -1.014 62.183 63.200 -0.006 0.000 1.024 145 S HN 2.108 nan 8.310 nan 0.000 0.334 146 I N 2.333 122.907 120.570 0.006 0.000 4.154 146 I HA 0.605 4.775 4.170 0.000 0.000 0.334 146 I C 0.948 177.036 176.117 -0.047 0.000 1.371 146 I CA 0.115 61.418 61.300 0.005 0.000 1.110 146 I CB 0.420 38.424 38.000 0.007 0.000 1.085 146 I HN 0.688 nan 8.210 nan 0.000 0.398 147 G N 0.606 109.366 108.800 -0.067 0.000 2.706 147 G HA2 0.521 4.481 3.960 0.000 0.000 0.307 147 G HA3 0.521 4.481 3.960 0.000 0.000 0.307 147 G C -0.985 173.857 174.900 -0.096 0.000 1.307 147 G CA -0.100 44.921 45.100 -0.132 0.000 0.790 147 G HN 0.057 nan 8.290 nan 0.000 0.503 148 Q N -0.855 118.872 119.800 -0.121 0.000 2.968 148 Q HA 0.491 4.831 4.340 0.000 0.000 0.245 148 Q C 0.420 176.383 176.000 -0.060 0.000 1.136 148 Q CA -0.105 55.658 55.803 -0.066 0.000 0.410 148 Q CB 0.199 28.910 28.738 -0.045 0.000 5.262 148 Q HN 0.519 nan 8.270 nan 0.000 0.356 149 N N -1.666 117.001 118.700 -0.055 0.000 3.522 149 N HA 0.019 4.759 4.740 0.000 0.000 0.328 149 N C -0.130 175.356 175.510 -0.041 0.000 1.623 149 N CA 0.009 53.033 53.050 -0.043 0.000 0.812 149 N CB 0.139 38.610 38.487 -0.026 0.000 2.008 149 N HN 0.296 nan 8.380 nan 0.000 0.601 150 Q N -0.129 119.654 119.800 -0.028 0.000 2.315 150 Q HA -0.207 4.133 4.340 0.000 0.000 0.213 150 Q C 0.663 176.652 176.000 -0.018 0.000 0.994 150 Q CA 2.587 58.377 55.803 -0.023 0.000 0.906 150 Q CB -0.357 28.372 28.738 -0.014 0.000 0.918 150 Q HN 0.636 nan 8.270 nan 0.000 0.427 151 T N 1.090 115.636 114.554 -0.014 0.000 2.542 151 T HA -0.081 4.269 4.350 0.000 0.000 0.257 151 T C -0.872 173.826 174.700 -0.002 0.000 1.111 151 T CA 1.639 63.739 62.100 0.000 0.000 1.203 151 T CB -0.954 67.922 68.868 0.013 0.000 0.866 151 T HN 0.369 nan 8.240 nan 0.000 0.399 152 P HA 0.039 nan 4.420 nan 0.000 0.219 152 P C 0.944 178.202 177.300 -0.070 0.000 1.146 152 P CA 1.313 64.391 63.100 -0.036 0.000 0.808 152 P CB -0.463 31.131 31.700 -0.177 0.000 0.779 153 G N 0.331 109.086 108.800 -0.075 0.000 2.416 153 G HA2 -0.295 3.665 3.960 0.000 0.000 0.301 153 G HA3 -0.295 3.665 3.960 0.000 0.000 0.301 153 G C 0.129 174.982 174.900 -0.079 0.000 0.985 153 G CA 1.131 46.193 45.100 -0.062 0.000 0.934 153 G HN 0.637 nan 8.290 nan 0.000 0.513 154 K N -3.293 117.021 120.400 -0.143 0.000 2.755 154 K HA 0.602 4.922 4.320 0.000 0.000 0.294 154 K C -1.517 174.917 176.600 -0.277 0.000 1.060 154 K CA -1.052 55.144 56.287 -0.152 0.000 0.845 154 K CB 0.912 33.356 32.500 -0.093 0.000 1.539 154 K HN 0.308 nan 8.250 nan 0.000 0.379 155 V N 1.923 121.705 119.914 -0.219 0.000 2.448 155 V HA 0.433 4.553 4.120 0.000 0.000 0.295 155 V C -0.523 175.472 176.094 -0.166 0.000 1.025 155 V CA -0.776 61.370 62.300 -0.255 0.000 0.859 155 V CB 0.727 32.483 31.823 -0.112 0.000 0.988 155 V HN 0.542 nan 8.190 nan 0.000 0.431 156 F N 2.570 122.512 119.950 -0.013 0.000 2.539 156 F HA 0.261 4.788 4.527 0.000 0.000 0.340 156 F C 1.036 176.823 175.800 -0.022 0.000 1.185 156 F CA -0.517 57.472 58.000 -0.018 0.000 1.333 156 F CB 0.260 39.246 39.000 -0.023 0.000 1.152 156 F HN 0.343 nan 8.300 nan 0.000 0.602 157 K N 0.610 121.131 120.400 0.201 0.000 2.298 157 K HA 0.422 4.742 4.320 0.000 0.000 0.280 157 K C 0.787 177.420 176.600 0.056 0.000 1.032 157 K CA 0.647 56.988 56.287 0.090 0.000 0.958 157 K CB 0.482 33.017 32.500 0.059 0.000 0.978 157 K HN 0.867 nan 8.250 nan 0.000 0.472 158 G N 1.731 110.541 108.800 0.017 0.000 2.179 158 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 158 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 158 G C -0.042 174.805 174.900 -0.089 0.000 0.990 158 G CA -0.535 44.543 45.100 -0.037 0.000 0.646 158 G HN 0.442 nan 8.290 nan 0.000 0.517 159 K N 1.826 122.205 120.400 -0.035 0.000 2.402 159 K HA 0.136 4.456 4.320 0.000 0.000 0.279 159 K C 0.707 177.209 176.600 -0.164 0.000 1.082 159 K CA 0.140 56.396 56.287 -0.053 0.000 1.080 159 K CB -0.002 32.501 32.500 0.004 0.000 0.899 159 K HN 0.447 nan 8.250 nan 0.000 0.469 160 K N 4.296 124.491 120.400 -0.342 0.000 2.440 160 K HA -0.072 4.248 4.320 0.000 0.000 0.275 160 K C 0.299 176.716 176.600 -0.304 0.000 1.082 160 K CA 0.823 56.666 56.287 -0.740 0.000 1.135 160 K CB 0.212 32.106 32.500 -1.010 0.000 0.864 160 K HN 0.457 nan 8.250 nan 0.000 0.479 161 M N 1.408 120.970 119.600 -0.063 0.000 2.667 161 M HA 0.371 4.851 4.480 0.000 0.000 0.286 161 M C -0.652 175.752 176.300 0.174 0.000 1.270 161 M CA -1.016 54.307 55.300 0.039 0.000 0.826 161 M CB 2.082 34.710 32.600 0.047 0.000 1.743 161 M HN 0.610 nan 8.290 nan 0.000 0.460 162 A N 0.788 123.655 122.820 0.078 0.000 2.531 162 A HA 0.585 4.905 4.320 0.000 0.000 0.236 162 A C 0.257 177.898 177.584 0.094 0.000 1.062 162 A CA 0.731 52.810 52.037 0.070 0.000 0.760 162 A CB -0.510 18.520 19.000 0.050 0.000 0.995 162 A HN 0.946 nan 8.150 nan 0.000 0.501 163 G N 0.459 109.298 108.800 0.066 0.000 2.489 163 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 163 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 163 G C -0.717 174.179 174.900 -0.005 0.000 1.487 163 G CA -0.317 44.819 45.100 0.059 0.000 0.795 163 G HN 1.214 nan 8.290 nan 0.000 0.513 164 Q N -0.062 119.736 119.800 -0.003 0.000 2.398 164 Q HA 0.249 4.589 4.340 0.000 0.000 0.329 164 Q C 0.130 176.047 176.000 -0.139 0.000 1.079 164 Q CA 0.698 56.459 55.803 -0.070 0.000 1.041 164 Q CB 0.257 28.969 28.738 -0.043 0.000 1.084 164 Q HN 0.690 nan 8.270 nan 0.000 0.386 165 M N 4.705 124.171 119.600 -0.224 0.000 2.456 165 M HA 0.648 5.128 4.480 0.000 0.000 0.324 165 M C -0.041 176.128 176.300 -0.219 0.000 1.124 165 M CA 0.657 55.810 55.300 -0.245 0.000 0.959 165 M CB 1.486 33.908 32.600 -0.297 0.000 1.692 165 M HN 0.928 nan 8.290 nan 0.000 0.444 166 G N 3.637 112.331 108.800 -0.177 0.000 2.877 166 G HA2 -0.290 3.670 3.960 0.000 0.000 0.279 166 G HA3 -0.290 3.670 3.960 0.000 0.000 0.279 166 G C -0.204 174.628 174.900 -0.113 0.000 1.431 166 G CA 0.192 45.209 45.100 -0.138 0.000 0.883 166 G HN 1.699 nan 8.290 nan 0.000 0.547 167 N N -1.092 117.556 118.700 -0.085 0.000 2.816 167 N HA -0.148 4.592 4.740 0.000 0.000 0.247 167 N C 0.251 175.734 175.510 -0.045 0.000 1.100 167 N CA 2.779 55.793 53.050 -0.061 0.000 0.687 167 N CB -1.065 37.383 38.487 -0.065 0.000 1.003 167 N HN 1.319 nan 8.380 nan 0.000 0.554 168 E N -1.721 118.454 120.200 -0.043 0.000 2.440 168 E HA 0.449 4.799 4.350 0.000 0.000 0.263 168 E C 0.561 177.150 176.600 -0.019 0.000 0.938 168 E CA -1.041 55.342 56.400 -0.029 0.000 0.831 168 E CB 1.196 30.877 29.700 -0.032 0.000 1.456 168 E HN 0.129 nan 8.360 nan 0.000 0.427 169 R N 0.057 120.551 120.500 -0.010 0.000 2.149 169 R HA 0.047 4.387 4.340 0.000 0.000 0.177 169 R C 0.121 176.418 176.300 -0.006 0.000 0.933 169 R CA 1.622 57.721 56.100 -0.003 0.000 1.168 169 R CB -0.554 29.747 30.300 0.001 0.000 0.669 169 R HN 0.773 nan 8.270 nan 0.000 0.554 170 V N -0.013 119.898 119.914 -0.004 0.000 3.419 170 V HA -0.186 3.934 4.120 0.000 0.000 0.488 170 V C -0.658 175.435 176.094 -0.001 0.000 0.682 170 V CA 0.745 63.043 62.300 -0.004 0.000 2.031 170 V CB -1.769 30.047 31.823 -0.012 0.000 2.473 170 V HN 0.913 nan 8.190 nan 0.000 0.503 171 T N 2.761 117.317 114.554 0.002 0.000 2.919 171 T HA 0.867 5.217 4.350 0.000 0.000 0.282 171 T C 0.522 175.226 174.700 0.006 0.000 1.020 171 T CA 0.071 62.174 62.100 0.006 0.000 0.994 171 T CB 1.975 70.848 68.868 0.008 0.000 1.180 171 T HN 1.458 nan 8.240 nan 0.000 0.566 172 V N -0.173 119.747 119.914 0.009 0.000 2.948 172 V HA 0.393 4.513 4.120 0.000 0.000 0.234 172 V C 0.181 176.279 176.094 0.008 0.000 1.205 172 V CA 0.407 62.711 62.300 0.007 0.000 1.234 172 V CB -0.749 31.078 31.823 0.007 0.000 1.020 172 V HN 1.096 nan 8.190 nan 0.000 0.491 173 Q N -0.519 119.287 119.800 0.010 0.000 3.236 173 Q HA -0.122 4.218 4.340 0.000 0.000 0.027 173 Q C 0.291 176.295 176.000 0.006 0.000 1.711 173 Q CA 0.341 56.148 55.803 0.007 0.000 0.239 173 Q CB -0.799 27.942 28.738 0.005 0.000 0.616 173 Q HN 0.528 nan 8.270 nan 0.000 0.322 174 S N 0.261 115.963 115.700 0.003 0.000 4.059 174 S HA -0.254 4.216 4.470 0.000 0.000 0.624 174 S C -0.439 174.166 174.600 0.008 0.000 2.019 174 S CA 1.044 59.245 58.200 0.003 0.000 4.197 174 S CB -0.760 62.442 63.200 0.004 0.000 0.215 174 S HN 1.488 nan 8.310 nan 0.000 0.609 175 L N 0.669 121.898 121.223 0.009 0.000 2.626 175 L HA -0.135 4.205 4.340 0.000 0.000 0.619 175 L C -0.969 175.911 176.870 0.018 0.000 1.001 175 L CA 0.507 55.356 54.840 0.014 0.000 1.326 175 L CB -1.064 41.006 42.059 0.019 0.000 1.890 175 L HN 0.766 nan 8.230 nan 0.000 0.909 176 D N 2.236 122.645 120.400 0.015 0.000 2.390 176 D HA 0.383 5.023 4.640 0.000 0.000 0.249 176 D C 0.318 176.633 176.300 0.026 0.000 1.144 176 D CA -0.305 53.705 54.000 0.017 0.000 0.880 176 D CB 0.957 41.765 40.800 0.013 0.000 1.182 176 D HN 0.315 nan 8.370 nan 0.000 0.451 177 V N 1.011 120.948 119.914 0.038 0.000 2.529 177 V HA 0.020 4.140 4.120 0.000 0.000 0.292 177 V C 0.931 177.043 176.094 0.030 0.000 1.028 177 V CA -0.333 61.998 62.300 0.051 0.000 1.074 177 V CB 0.838 32.709 31.823 0.079 0.000 0.958 177 V HN 0.444 nan 8.190 nan 0.000 0.481 178 V N 3.703 123.628 119.914 0.019 0.000 2.795 178 V HA 0.281 4.401 4.120 0.000 0.000 0.243 178 V C 1.007 177.105 176.094 0.007 0.000 1.069 178 V CA 1.226 63.532 62.300 0.009 0.000 1.089 178 V CB -0.215 31.606 31.823 -0.003 0.000 0.756 178 V HN 1.039 nan 8.190 nan 0.000 0.471 179 R N -0.616 119.886 120.500 0.004 0.000 2.604 179 R HA 0.543 4.883 4.340 0.000 0.000 0.261 179 R C -2.384 173.911 176.300 -0.009 0.000 1.080 179 R CA -0.308 55.792 56.100 -0.001 0.000 0.917 179 R CB 2.417 32.711 30.300 -0.010 0.000 1.252 179 R HN 0.010 nan 8.270 nan 0.000 0.456 180 V N 2.916 122.825 119.914 -0.007 0.000 2.604 180 V HA 0.469 4.589 4.120 0.000 0.000 0.305 180 V C -1.035 175.042 176.094 -0.029 0.000 1.043 180 V CA -0.471 61.815 62.300 -0.024 0.000 0.888 180 V CB 1.852 33.674 31.823 -0.001 0.000 0.995 180 V HN 0.757 nan 8.190 nan 0.000 0.429 181 D N 3.008 123.379 120.400 -0.047 0.000 2.318 181 D HA 0.560 5.200 4.640 0.000 0.000 0.233 181 D C 0.135 176.405 176.300 -0.049 0.000 1.348 181 D CA 0.040 54.016 54.000 -0.039 0.000 0.983 181 D CB 1.552 42.332 40.800 -0.032 0.000 1.416 181 D HN 0.689 nan 8.370 nan 0.000 0.558 182 A N 2.742 125.534 122.820 -0.047 0.000 2.291 182 A HA 0.315 4.635 4.320 0.000 0.000 0.268 182 A C 0.811 178.373 177.584 -0.036 0.000 1.579 182 A CA 0.975 52.983 52.037 -0.048 0.000 0.854 182 A CB -0.318 18.658 19.000 -0.040 0.000 1.370 182 A HN 0.690 nan 8.150 nan 0.000 0.576 183 E N -2.237 117.945 120.200 -0.030 0.000 2.670 183 E HA -0.308 4.042 4.350 0.000 0.000 0.256 183 E C 0.597 177.182 176.600 -0.026 0.000 1.264 183 E CA 1.956 58.342 56.400 -0.023 0.000 0.713 183 E CB -1.147 28.543 29.700 -0.017 0.000 1.308 183 E HN 0.631 nan 8.360 nan 0.000 0.427 184 R N -1.105 119.375 120.500 -0.033 0.000 2.390 184 R HA 0.061 4.401 4.340 0.000 0.000 0.201 184 R C -0.631 175.642 176.300 -0.045 0.000 0.908 184 R CA 0.302 56.381 56.100 -0.035 0.000 1.480 184 R CB 0.463 30.744 30.300 -0.032 0.000 1.681 184 R HN 0.142 nan 8.270 nan 0.000 0.464 185 N N 0.787 119.455 118.700 -0.055 0.000 2.758 185 N HA -0.192 4.548 4.740 0.000 0.000 0.248 185 N C -0.973 174.487 175.510 -0.083 0.000 1.076 185 N CA 0.837 53.844 53.050 -0.072 0.000 0.696 185 N CB -1.135 37.313 38.487 -0.064 0.000 0.979 185 N HN 0.093 nan 8.380 nan 0.000 0.550 186 L N -0.168 121.006 121.223 -0.081 0.000 2.544 186 L HA 0.813 5.154 4.340 0.000 0.000 0.256 186 L C 0.132 176.938 176.870 -0.107 0.000 1.097 186 L CA -0.632 54.159 54.840 -0.081 0.000 0.812 186 L CB 0.652 42.675 42.059 -0.059 0.000 1.440 186 L HN 0.220 nan 8.230 nan 0.000 0.496 187 L N 0.848 122.017 121.223 -0.089 0.000 4.467 187 L HA 0.291 4.631 4.340 0.000 0.000 0.251 187 L C -2.051 174.785 176.870 -0.056 0.000 1.070 187 L CA 0.079 54.865 54.840 -0.090 0.000 1.338 187 L CB 0.269 42.237 42.059 -0.152 0.000 1.985 187 L HN 0.290 nan 8.230 nan 0.000 0.676 188 L N 5.707 126.909 121.223 -0.035 0.000 2.265 188 L HA 0.807 5.147 4.340 0.000 0.000 0.289 188 L C 0.212 177.078 176.870 -0.008 0.000 1.033 188 L CA -0.985 53.840 54.840 -0.026 0.000 0.814 188 L CB 1.519 43.561 42.059 -0.027 0.000 1.203 188 L HN 0.462 nan 8.230 nan 0.000 0.423 189 V N 0.443 120.354 119.914 -0.005 0.000 2.850 189 V HA 0.445 4.565 4.120 0.000 0.000 0.315 189 V C 0.562 176.656 176.094 -0.000 0.000 1.064 189 V CA -1.208 61.098 62.300 0.010 0.000 0.979 189 V CB 1.722 33.558 31.823 0.021 0.000 1.039 189 V HN 0.619 nan 8.190 nan 0.000 0.452 190 K N 2.342 122.745 120.400 0.004 0.000 3.443 190 K HA 0.274 4.594 4.320 0.000 0.000 0.290 190 K C 0.737 177.333 176.600 -0.005 0.000 0.785 190 K CA 1.069 57.356 56.287 -0.001 0.000 1.004 190 K CB -1.478 31.025 32.500 0.004 0.000 1.084 190 K HN 1.749 nan 8.250 nan 0.000 0.366 191 G N 0.307 109.100 108.800 -0.011 0.000 3.226 191 G HA2 0.068 4.028 3.960 0.000 0.000 0.668 191 G HA3 0.068 4.028 3.960 0.000 0.000 0.668 191 G C 0.028 174.922 174.900 -0.011 0.000 1.647 191 G CA -0.098 44.993 45.100 -0.015 0.000 1.202 191 G HN 1.426 nan 8.290 nan 0.000 0.598 192 A N -1.328 121.484 122.820 -0.013 0.000 3.122 192 A HA 0.374 4.694 4.320 0.000 0.000 0.272 192 A C 0.964 178.542 177.584 -0.009 0.000 1.344 192 A CA 0.971 53.001 52.037 -0.012 0.000 0.735 192 A CB -2.030 16.964 19.000 -0.009 0.000 1.063 192 A HN 2.712 nan 8.150 nan 0.000 0.425 193 V N -1.173 118.735 119.914 -0.011 0.000 2.975 193 V HA 1.020 5.140 4.120 0.000 0.000 0.318 193 V C -2.103 173.982 176.094 -0.014 0.000 1.077 193 V CA -1.732 60.562 62.300 -0.010 0.000 1.000 193 V CB 1.746 33.564 31.823 -0.008 0.000 1.066 193 V HN 0.692 nan 8.190 nan 0.000 0.452 194 P HA 0.675 nan 4.420 nan 0.000 0.282 194 P C -0.011 177.278 177.300 -0.018 0.000 1.249 194 P CA 0.486 63.575 63.100 -0.018 0.000 0.806 194 P CB 1.288 32.978 31.700 -0.017 0.000 0.984 195 G N 0.321 109.108 108.800 -0.021 0.000 2.697 195 G HA2 0.340 4.300 3.960 0.000 0.000 0.684 195 G HA3 0.340 4.300 3.960 0.000 0.000 0.684 195 G C -0.614 174.274 174.900 -0.020 0.000 1.274 195 G CA -0.384 44.705 45.100 -0.019 0.000 0.806 195 G HN 0.579 nan 8.290 nan 0.000 0.644 196 A N 1.180 123.988 122.820 -0.019 0.000 2.327 196 A HA 0.810 5.130 4.320 0.000 0.000 0.255 196 A C 1.274 178.848 177.584 -0.016 0.000 1.099 196 A CA 0.904 52.930 52.037 -0.018 0.000 0.801 196 A CB -0.025 18.965 19.000 -0.016 0.000 1.062 196 A HN 1.925 nan 8.150 nan 0.000 0.496 197 T N 0.249 114.793 114.554 -0.016 0.000 2.906 197 T HA 0.394 4.744 4.350 0.000 0.000 0.320 197 T C 1.503 176.195 174.700 -0.014 0.000 1.088 197 T CA 1.103 63.192 62.100 -0.017 0.000 1.120 197 T CB 0.300 69.158 68.868 -0.017 0.000 1.000 197 T HN 2.107 nan 8.240 nan 0.000 0.550 198 G N 1.646 110.437 108.800 -0.015 0.000 2.186 198 G HA2 -0.292 3.668 3.960 0.000 0.000 0.266 198 G HA3 -0.292 3.668 3.960 0.000 0.000 0.266 198 G C 0.284 175.182 174.900 -0.003 0.000 0.982 198 G CA 0.379 45.473 45.100 -0.011 0.000 0.670 198 G HN 1.244 nan 8.290 nan 0.000 0.533 199 S N -0.084 115.613 115.700 -0.006 0.000 2.617 199 S HA 0.608 5.078 4.470 0.000 0.000 0.283 199 S C -0.191 174.408 174.600 -0.002 0.000 1.189 199 S CA -0.791 57.412 58.200 0.004 0.000 1.036 199 S CB 2.126 65.327 63.200 0.003 0.000 1.014 199 S HN 0.142 nan 8.310 nan 0.000 0.522 200 D N 0.581 120.992 120.400 0.018 0.000 2.400 200 D HA 0.444 5.084 4.640 0.000 0.000 0.238 200 D C -0.607 175.671 176.300 -0.037 0.000 1.157 200 D CA 0.234 54.231 54.000 -0.004 0.000 0.889 200 D CB 0.327 41.175 40.800 0.080 0.000 1.199 200 D HN 0.325 nan 8.370 nan 0.000 0.436 201 L N 1.727 122.889 121.223 -0.102 0.000 2.482 201 L HA 0.444 4.784 4.340 0.000 0.000 0.263 201 L C -1.001 175.790 176.870 -0.132 0.000 0.957 201 L CA -0.331 54.456 54.840 -0.087 0.000 0.836 201 L CB 1.864 43.880 42.059 -0.071 0.000 1.324 201 L HN 0.342 nan 8.230 nan 0.000 0.406 202 I N 4.524 125.053 120.570 -0.068 0.000 2.437 202 I HA 0.366 4.536 4.170 0.000 0.000 0.279 202 I C -0.672 175.486 176.117 0.068 0.000 1.028 202 I CA -0.765 60.520 61.300 -0.026 0.000 1.142 202 I CB 1.887 39.869 38.000 -0.030 0.000 1.266 202 I HN 0.283 nan 8.210 nan 0.000 0.461 203 V N 7.628 127.618 119.914 0.126 0.000 2.398 203 V HA 0.484 4.604 4.120 0.000 0.000 0.286 203 V C -0.362 175.942 176.094 0.349 0.000 1.026 203 V CA -0.141 62.283 62.300 0.207 0.000 0.868 203 V CB 1.428 33.381 31.823 0.216 0.000 0.982 203 V HN 0.625 nan 8.190 nan 0.000 0.443 204 K N 7.612 128.143 120.400 0.219 0.000 2.221 204 K HA 0.611 4.931 4.320 0.000 0.000 0.243 204 K C -2.720 173.831 176.600 -0.081 0.000 0.968 204 K CA -2.074 54.284 56.287 0.118 0.000 0.846 204 K CB 1.924 34.496 32.500 0.120 0.000 1.141 204 K HN 0.459 nan 8.250 nan 0.000 0.434 205 P HA -0.038 nan 4.420 nan 0.000 0.269 205 P C -0.877 176.348 177.300 -0.125 0.000 1.209 205 P CA -0.067 62.852 63.100 -0.303 0.000 0.776 205 P CB 0.584 32.074 31.700 -0.350 0.000 0.876 206 A N 2.712 125.479 122.820 -0.090 0.000 2.407 206 A HA 0.253 4.573 4.320 0.000 0.000 0.248 206 A C 1.389 178.950 177.584 -0.039 0.000 1.082 206 A CA -0.090 51.921 52.037 -0.043 0.000 0.785 206 A CB -0.070 18.913 19.000 -0.028 0.000 1.020 206 A HN 0.494 nan 8.150 nan 0.000 0.489 207 V N -0.569 119.331 119.914 -0.023 0.000 3.307 207 V HA 0.193 4.313 4.120 0.000 0.000 0.253 207 V C 0.644 176.729 176.094 -0.015 0.000 1.149 207 V CA 0.657 62.946 62.300 -0.019 0.000 1.112 207 V CB -0.862 30.955 31.823 -0.010 0.000 0.777 207 V HN 0.665 nan 8.190 nan 0.000 0.464 208 K N 1.153 121.546 120.400 -0.013 0.000 2.090 208 K HA 0.737 5.057 4.320 0.000 0.000 0.249 208 K C 0.637 177.230 176.600 -0.012 0.000 0.995 208 K CA -0.024 56.258 56.287 -0.009 0.000 0.914 208 K CB 1.467 33.964 32.500 -0.005 0.000 1.057 208 K HN 0.415 nan 8.250 nan 0.000 0.462 209 A N 0.000 122.815 122.820 -0.009 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 209 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486