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 3ih5_1_B DATA FIRST_RESID 0 DATA SEQUENCE ANNLFVYCEI EEGIVADVSL ELLTKGRSLA NELNCQLEAV VAGTGLKEIE DATA SEQUENCE KQILPYGVDK LHVFDAEGLY PYTSLPHTSI LVNLFKEEQP QICLXGATVI DATA SEQUENCE GRDLGPRVSS ALTSGLTADC TSLEIGDHED KKEGKVYKNL LYQIRPAFGG DATA SEQUENCE NIVATIVNPE HRPQXATVRE GVXKKEIVSP AYQGEVIRHD VKKYVADTDY DATA SEQUENCE VVKVIERHVE KAKN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.639 177.584 0.092 0.000 1.274 0 A CA 0.000 52.083 52.037 0.077 0.000 0.836 0 A CB 0.000 19.036 19.000 0.059 0.000 0.831 1 N N 1.032 119.783 118.700 0.085 0.000 2.573 1 N HA 0.518 5.258 4.740 -0.000 0.000 0.262 1 N C -1.125 174.447 175.510 0.103 0.000 1.029 1 N CA -0.357 52.748 53.050 0.093 0.000 0.882 1 N CB 1.160 39.686 38.487 0.065 0.000 1.204 1 N HN 0.568 nan 8.380 nan 0.000 0.519 2 N N 0.915 119.713 118.700 0.164 0.000 2.671 2 N HA 0.510 5.250 4.740 -0.000 0.000 0.303 2 N C -1.201 174.413 175.510 0.173 0.000 1.277 2 N CA -0.818 52.314 53.050 0.138 0.000 0.933 2 N CB 1.664 40.202 38.487 0.085 0.000 1.190 2 N HN 0.189 nan 8.380 nan 0.000 0.600 3 L N 1.458 122.730 121.223 0.082 0.000 2.287 3 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 3 L C -1.567 175.343 176.870 0.065 0.000 1.022 3 L CA -0.476 54.422 54.840 0.096 0.000 0.814 3 L CB 0.249 42.331 42.059 0.038 0.000 1.217 3 L HN 0.405 nan 8.230 nan 0.000 0.420 4 F N 3.944 123.889 119.950 -0.007 0.000 2.458 4 F HA 0.596 5.123 4.527 -0.000 0.000 0.330 4 F C -0.085 175.779 175.800 0.106 0.000 1.082 4 F CA -0.558 57.487 58.000 0.074 0.000 0.995 4 F CB 2.107 41.156 39.000 0.082 0.000 1.170 4 F HN 0.023 nan 8.300 nan 0.000 0.478 5 V N 3.217 123.305 119.914 0.290 0.000 2.531 5 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 5 V C -1.235 175.038 176.094 0.298 0.000 1.034 5 V CA -1.085 61.355 62.300 0.234 0.000 0.865 5 V CB 1.641 33.526 31.823 0.103 0.000 0.995 5 V HN 0.577 nan 8.190 nan 0.000 0.424 6 Y N 4.760 125.176 120.300 0.193 0.000 2.393 6 Y HA 0.387 4.937 4.550 -0.000 0.000 0.338 6 Y C 0.180 176.145 175.900 0.109 0.000 1.029 6 Y CA -0.348 57.853 58.100 0.168 0.000 1.239 6 Y CB 0.662 39.211 38.460 0.149 0.000 1.170 6 Y HN 0.650 nan 8.280 nan 0.000 0.515 7 C N 7.417 126.480 119.300 -0.396 0.000 2.265 7 C HA 0.247 4.707 4.460 -0.000 0.000 0.332 7 C C 0.233 174.917 174.990 -0.509 0.000 1.248 7 C CA -0.852 57.974 59.018 -0.321 0.000 1.727 7 C CB -0.765 26.877 27.740 -0.162 0.000 2.348 7 C HN 0.852 nan 8.230 nan 0.000 0.519 8 E N 3.038 123.068 120.200 -0.283 0.000 2.313 8 E HA 0.346 4.696 4.350 -0.000 0.000 0.276 8 E C -0.761 175.818 176.600 -0.034 0.000 1.031 8 E CA -0.370 55.951 56.400 -0.132 0.000 0.857 8 E CB 0.575 30.295 29.700 0.033 0.000 1.040 8 E HN 0.551 nan 8.360 nan 0.000 0.408 9 I N 4.216 124.823 120.570 0.061 0.000 2.378 9 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 9 I C -0.621 175.631 176.117 0.226 0.000 0.992 9 I CA -0.331 61.037 61.300 0.112 0.000 1.154 9 I CB 1.520 39.597 38.000 0.128 0.000 1.315 9 I HN 0.724 nan 8.210 nan 0.000 0.448 10 E N 6.442 126.735 120.200 0.155 0.000 2.244 10 E HA 0.280 4.630 4.350 -0.000 0.000 0.260 10 E C -0.698 175.970 176.600 0.113 0.000 0.884 10 E CA -0.315 56.214 56.400 0.215 0.000 0.777 10 E CB 0.902 30.679 29.700 0.129 0.000 1.197 10 E HN 0.556 nan 8.360 nan 0.000 0.416 11 E N 3.027 123.292 120.200 0.108 0.000 2.228 11 E HA -0.311 4.039 4.350 -0.000 0.000 0.213 11 E C 0.638 177.175 176.600 -0.104 0.000 1.282 11 E CA 0.626 57.001 56.400 -0.042 0.000 0.707 11 E CB -1.433 28.291 29.700 0.041 0.000 1.150 11 E HN 1.085 nan 8.360 nan 0.000 0.362 12 G N -0.403 108.279 108.800 -0.195 0.000 2.212 12 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 12 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 12 G C 0.351 175.215 174.900 -0.059 0.000 0.978 12 G CA 0.552 45.572 45.100 -0.133 0.000 0.632 12 G HN 0.440 nan 8.290 nan 0.000 0.537 13 I N 1.204 121.756 120.570 -0.031 0.000 2.377 13 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 13 I C 0.701 176.817 176.117 -0.002 0.000 0.987 13 I CA -1.250 60.045 61.300 -0.009 0.000 1.185 13 I CB 2.015 40.016 38.000 0.001 0.000 1.341 13 I HN -0.123 nan 8.210 nan 0.000 0.455 14 V N 5.725 125.633 119.914 -0.010 0.000 2.585 14 V HA 0.159 4.279 4.120 -0.000 0.000 0.296 14 V C 0.913 176.991 176.094 -0.027 0.000 1.035 14 V CA -0.417 61.868 62.300 -0.026 0.000 1.084 14 V CB 0.924 32.722 31.823 -0.043 0.000 0.953 14 V HN 0.872 nan 8.190 nan 0.000 0.483 15 A N 3.800 126.604 122.820 -0.027 0.000 2.445 15 A HA 0.146 4.466 4.320 -0.000 0.000 0.242 15 A C 1.241 178.800 177.584 -0.043 0.000 1.075 15 A CA -0.266 51.758 52.037 -0.021 0.000 0.777 15 A CB 0.010 19.003 19.000 -0.011 0.000 1.013 15 A HN 0.907 nan 8.150 nan 0.000 0.493 16 D N 0.804 121.186 120.400 -0.029 0.000 2.106 16 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 16 D C 1.985 178.253 176.300 -0.054 0.000 0.997 16 D CA 1.760 55.738 54.000 -0.037 0.000 0.834 16 D CB -0.299 40.492 40.800 -0.015 0.000 0.956 16 D HN 0.344 nan 8.370 nan 0.000 0.448 17 V N 0.471 120.364 119.914 -0.036 0.000 2.392 17 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 17 V C 2.223 178.288 176.094 -0.048 0.000 1.059 17 V CA 2.295 64.576 62.300 -0.032 0.000 1.051 17 V CB -0.341 31.474 31.823 -0.013 0.000 0.658 17 V HN 0.095 nan 8.190 nan 0.000 0.455 18 S N -0.019 115.645 115.700 -0.059 0.000 2.368 18 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 18 S C 1.707 176.205 174.600 -0.169 0.000 1.030 18 S CA 1.924 60.075 58.200 -0.082 0.000 0.999 18 S CB -0.357 62.792 63.200 -0.085 0.000 0.844 18 S HN 0.619 nan 8.310 nan 0.000 0.459 19 L N 1.176 122.253 121.223 -0.243 0.000 2.093 19 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 19 L C 2.399 179.044 176.870 -0.374 0.000 1.085 19 L CA 1.183 55.721 54.840 -0.503 0.000 0.755 19 L CB -0.670 41.062 42.059 -0.545 0.000 0.904 19 L HN 0.284 nan 8.230 nan 0.000 0.435 20 E N 0.379 120.474 120.200 -0.176 0.000 2.160 20 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 20 E C 2.262 178.819 176.600 -0.072 0.000 0.991 20 E CA 1.120 57.468 56.400 -0.087 0.000 0.810 20 E CB -0.133 29.542 29.700 -0.042 0.000 0.742 20 E HN 0.472 nan 8.360 nan 0.000 0.466 21 L N 0.303 121.479 121.223 -0.078 0.000 2.270 21 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 21 L C 2.213 179.053 176.870 -0.049 0.000 1.104 21 L CA 0.230 55.046 54.840 -0.040 0.000 0.804 21 L CB -0.096 41.958 42.059 -0.009 0.000 0.937 21 L HN 0.163 nan 8.230 nan 0.000 0.450 22 L N -0.585 120.569 121.223 -0.114 0.000 2.046 22 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 22 L C 2.598 179.443 176.870 -0.042 0.000 1.077 22 L CA 1.593 56.370 54.840 -0.106 0.000 0.747 22 L CB -0.835 41.082 42.059 -0.237 0.000 0.896 22 L HN 0.281 nan 8.230 nan 0.000 0.432 23 T N -0.808 113.726 114.554 -0.033 0.000 2.674 23 T HA -0.226 4.124 4.350 -0.000 0.000 0.265 23 T C 1.920 176.630 174.700 0.017 0.000 1.039 23 T CA 1.522 63.653 62.100 0.050 0.000 1.150 23 T CB -0.145 68.770 68.868 0.078 0.000 0.864 23 T HN 0.049 nan 8.240 nan 0.000 0.427 24 K N 1.305 121.707 120.400 0.003 0.000 2.057 24 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 24 K C 2.361 178.963 176.600 0.004 0.000 1.049 24 K CA 1.628 57.918 56.287 0.005 0.000 0.931 24 K CB -1.088 31.416 32.500 0.006 0.000 0.714 24 K HN 0.323 nan 8.250 nan 0.000 0.440 25 G N 0.728 109.528 108.800 0.000 0.000 2.442 25 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 25 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 25 G C 1.699 176.594 174.900 -0.008 0.000 1.141 25 G CA 0.686 45.787 45.100 0.001 0.000 0.763 25 G HN 0.180 nan 8.290 nan 0.000 0.554 26 R N 1.144 121.635 120.500 -0.016 0.000 2.080 26 R HA -0.039 4.301 4.340 -0.000 0.000 0.236 26 R C 2.959 179.251 176.300 -0.014 0.000 1.137 26 R CA 1.665 57.748 56.100 -0.028 0.000 0.943 26 R CB -1.147 29.129 30.300 -0.040 0.000 0.846 26 R HN 0.339 nan 8.270 nan 0.000 0.431 27 S N 1.152 116.848 115.700 -0.006 0.000 2.359 27 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 27 S C 2.113 176.711 174.600 -0.003 0.000 1.039 27 S CA 1.554 59.752 58.200 -0.003 0.000 1.042 27 S CB -0.370 62.831 63.200 0.001 0.000 0.915 27 S HN 0.257 nan 8.310 nan 0.000 0.439 28 L N 1.196 122.418 121.223 -0.002 0.000 2.017 28 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 28 L C 2.852 179.722 176.870 0.000 0.000 1.073 28 L CA 1.242 56.081 54.840 -0.002 0.000 0.745 28 L CB -0.768 41.294 42.059 0.005 0.000 0.894 28 L HN 0.338 nan 8.230 nan 0.000 0.432 29 A N 0.238 123.059 122.820 0.001 0.000 1.908 29 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 29 A C 2.058 179.646 177.584 0.007 0.000 1.181 29 A CA 2.039 54.078 52.037 0.004 0.000 0.627 29 A CB -0.644 18.354 19.000 -0.002 0.000 0.818 29 A HN 0.459 nan 8.150 nan 0.000 0.445 30 N N -0.237 118.465 118.700 0.004 0.000 2.104 30 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 30 N C 1.695 177.207 175.510 0.005 0.000 1.024 30 N CA 1.680 54.734 53.050 0.007 0.000 0.853 30 N CB -0.419 38.072 38.487 0.005 0.000 1.008 30 N HN 0.757 nan 8.380 nan 0.000 0.424 31 E N 0.218 120.417 120.200 -0.001 0.000 2.152 31 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 31 E C 1.552 178.149 176.600 -0.004 0.000 0.983 31 E CA 0.365 56.760 56.400 -0.007 0.000 0.818 31 E CB 0.099 29.788 29.700 -0.019 0.000 0.758 31 E HN 0.280 nan 8.360 nan 0.000 0.467 32 L N 0.740 121.963 121.223 0.001 0.000 2.554 32 L HA 0.035 4.375 4.340 -0.000 0.000 0.226 32 L C 0.112 176.990 176.870 0.014 0.000 1.137 32 L CA -0.105 54.740 54.840 0.008 0.000 0.863 32 L CB -0.194 41.873 42.059 0.014 0.000 0.985 32 L HN 0.096 nan 8.230 nan 0.000 0.451 33 N N 1.035 119.743 118.700 0.014 0.000 2.667 33 N HA -0.182 4.558 4.740 -0.000 0.000 0.263 33 N C -0.294 175.230 175.510 0.023 0.000 1.038 33 N CA 1.108 54.169 53.050 0.018 0.000 0.749 33 N CB -1.239 37.258 38.487 0.017 0.000 0.892 33 N HN 0.564 nan 8.380 nan 0.000 0.546 34 C N -1.728 117.586 119.300 0.024 0.000 3.336 34 C HA 0.628 5.088 4.460 -0.000 0.000 0.352 34 C C 0.121 175.125 174.990 0.023 0.000 1.567 34 C CA -0.950 58.085 59.018 0.029 0.000 1.328 34 C CB 1.521 29.282 27.740 0.034 0.000 1.922 34 C HN 0.417 nan 8.230 nan 0.000 0.439 35 Q N 0.221 120.033 119.800 0.019 0.000 2.221 35 Q HA 0.625 4.965 4.340 -0.000 0.000 0.242 35 Q C -1.146 174.832 176.000 -0.037 0.000 0.940 35 Q CA -0.555 55.250 55.803 0.003 0.000 0.896 35 Q CB 1.726 30.467 28.738 0.004 0.000 1.226 35 Q HN 0.641 nan 8.270 nan 0.000 0.463 36 L N 1.535 122.729 121.223 -0.048 0.000 2.280 36 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 36 L C -1.031 175.749 176.870 -0.150 0.000 1.023 36 L CA 0.307 55.094 54.840 -0.088 0.000 0.819 36 L CB 0.886 42.909 42.059 -0.061 0.000 1.212 36 L HN 0.531 nan 8.230 nan 0.000 0.420 37 E N 4.100 124.110 120.200 -0.317 0.000 2.244 37 E HA 0.820 5.170 4.350 -0.000 0.000 0.266 37 E C -1.165 175.293 176.600 -0.237 0.000 0.914 37 E CA -1.160 54.993 56.400 -0.413 0.000 0.794 37 E CB 2.045 31.159 29.700 -0.975 0.000 1.210 37 E HN 0.714 nan 8.360 nan 0.000 0.414 38 A N 1.443 124.266 122.820 0.005 0.000 2.413 38 A HA 0.690 5.010 4.320 -0.000 0.000 0.307 38 A C -1.023 176.755 177.584 0.322 0.000 1.087 38 A CA -0.642 51.480 52.037 0.141 0.000 0.750 38 A CB 1.527 20.567 19.000 0.066 0.000 1.296 38 A HN 0.307 nan 8.150 nan 0.000 0.423 39 V N 0.867 120.976 119.914 0.325 0.000 2.656 39 V HA 0.708 4.828 4.120 -0.000 0.000 0.307 39 V C -0.716 175.458 176.094 0.133 0.000 1.051 39 V CA -0.609 61.898 62.300 0.346 0.000 0.893 39 V CB 1.493 33.555 31.823 0.399 0.000 0.999 39 V HN 0.902 nan 8.190 nan 0.000 0.426 40 V N 3.625 123.634 119.914 0.158 0.000 2.760 40 V HA 0.948 5.068 4.120 -0.000 0.000 0.309 40 V C -0.524 175.652 176.094 0.136 0.000 1.077 40 V CA -0.088 62.233 62.300 0.035 0.000 0.910 40 V CB 1.963 33.799 31.823 0.021 0.000 1.008 40 V HN 1.197 nan 8.190 nan 0.000 0.424 41 A N 4.314 127.179 122.820 0.076 0.000 2.375 41 A HA 1.025 5.345 4.320 -0.000 0.000 0.295 41 A C -0.041 177.631 177.584 0.147 0.000 1.066 41 A CA 0.259 52.341 52.037 0.075 0.000 0.722 41 A CB 1.561 20.433 19.000 -0.214 0.000 1.206 41 A HN 1.921 nan 8.150 nan 0.000 0.435 42 G N -0.404 108.492 108.800 0.159 0.000 2.435 42 G HA2 0.573 4.533 3.960 -0.000 0.000 0.296 42 G HA3 0.573 4.533 3.960 -0.000 0.000 0.296 42 G C -1.008 173.978 174.900 0.144 0.000 1.240 42 G CA 0.359 45.588 45.100 0.214 0.000 0.872 42 G HN 1.079 nan 8.290 nan 0.000 0.480 43 T N -0.664 113.946 114.554 0.093 0.000 2.848 43 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 43 T C 0.439 175.137 174.700 -0.004 0.000 0.995 43 T CA 1.370 63.505 62.100 0.059 0.000 0.970 43 T CB 0.545 69.468 68.868 0.092 0.000 0.976 43 T HN 2.500 nan 8.240 nan 0.000 0.441 44 G N 4.165 112.969 108.800 0.006 0.000 2.417 44 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.291 44 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.291 44 G C -0.038 174.851 174.900 -0.019 0.000 1.094 44 G CA 0.011 45.105 45.100 -0.011 0.000 1.146 44 G HN 0.824 nan 8.290 nan 0.000 0.519 45 L N 0.538 121.758 121.223 -0.006 0.000 3.030 45 L HA 0.290 4.630 4.340 -0.000 0.000 0.252 45 L C 1.781 178.645 176.870 -0.010 0.000 1.316 45 L CA -0.926 53.909 54.840 -0.008 0.000 0.975 45 L CB 0.309 42.372 42.059 0.007 0.000 1.357 45 L HN 0.090 nan 8.230 nan 0.000 0.534 46 K N 0.730 121.122 120.400 -0.013 0.000 2.007 46 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 46 K C 0.795 177.387 176.600 -0.014 0.000 1.047 46 K CA 1.165 57.444 56.287 -0.014 0.000 0.937 46 K CB 0.319 32.812 32.500 -0.013 0.000 0.718 46 K HN 0.347 nan 8.250 nan 0.000 0.438 47 E N 0.811 121.004 120.200 -0.011 0.000 2.511 47 E HA 0.045 4.395 4.350 -0.000 0.000 0.214 47 E C 1.113 177.711 176.600 -0.003 0.000 1.062 47 E CA -0.159 56.236 56.400 -0.008 0.000 1.213 47 E CB 0.054 29.750 29.700 -0.007 0.000 1.214 47 E HN 0.095 nan 8.360 nan 0.000 0.441 48 I N 1.510 122.077 120.570 -0.004 0.000 2.353 48 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 48 I C 1.491 177.614 176.117 0.011 0.000 1.119 48 I CA 1.299 62.599 61.300 0.001 0.000 1.417 48 I CB 0.181 38.181 38.000 0.000 0.000 1.078 48 I HN -0.044 nan 8.210 nan 0.000 0.421 49 E N 0.513 120.717 120.200 0.007 0.000 2.219 49 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 49 E C 1.936 178.556 176.600 0.033 0.000 0.998 49 E CA 1.397 57.807 56.400 0.016 0.000 0.818 49 E CB -0.529 29.174 29.700 0.004 0.000 0.741 49 E HN 0.455 nan 8.360 nan 0.000 0.477 50 K N 0.350 120.765 120.400 0.026 0.000 2.365 50 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 50 K C 1.758 178.389 176.600 0.050 0.000 1.045 50 K CA 0.859 57.164 56.287 0.030 0.000 0.962 50 K CB 0.084 32.593 32.500 0.016 0.000 0.759 50 K HN 0.237 nan 8.250 nan 0.000 0.469 51 Q N -0.275 119.560 119.800 0.059 0.000 2.392 51 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 51 Q C 1.417 177.515 176.000 0.163 0.000 0.917 51 Q CA 0.466 56.327 55.803 0.096 0.000 0.939 51 Q CB 0.490 29.263 28.738 0.059 0.000 1.063 51 Q HN 0.312 nan 8.270 nan 0.000 0.516 52 I N -0.829 119.821 120.570 0.132 0.000 3.570 52 I HA -0.083 4.087 4.170 -0.000 0.000 0.270 52 I C 1.745 177.968 176.117 0.177 0.000 1.162 52 I CA 0.115 61.503 61.300 0.145 0.000 1.413 52 I CB 0.156 38.191 38.000 0.057 0.000 1.437 52 I HN 0.077 nan 8.210 nan 0.000 0.457 53 L N 1.659 122.951 121.223 0.115 0.000 2.081 53 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 53 L C -0.534 176.397 176.870 0.102 0.000 1.080 53 L CA 1.791 56.704 54.840 0.122 0.000 0.754 53 L CB -1.962 40.171 42.059 0.124 0.000 0.893 53 L HN 0.183 nan 8.230 nan 0.000 0.433 54 P HA -0.186 nan 4.420 nan 0.000 0.223 54 P C 0.938 178.071 177.300 -0.279 0.000 1.144 54 P CA 1.374 64.418 63.100 -0.093 0.000 0.783 54 P CB -0.089 31.493 31.700 -0.197 0.000 0.771 55 Y N -1.440 118.777 120.300 -0.139 0.000 2.529 55 Y HA 0.263 4.813 4.550 0.000 0.000 0.290 55 Y C 1.725 177.416 175.900 -0.349 0.000 1.177 55 Y CA 0.827 58.818 58.100 -0.181 0.000 1.305 55 Y CB -0.283 38.109 38.460 -0.112 0.000 1.047 55 Y HN -0.004 nan 8.280 nan 0.000 0.522 56 G N -0.113 108.346 108.800 -0.569 0.000 2.151 56 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.156 56 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.156 56 G C -0.577 173.936 174.900 -0.644 0.000 1.017 56 G CA -0.210 44.164 45.100 -1.210 0.000 0.686 56 G HN 0.035 nan 8.290 nan 0.000 0.503 57 V N 1.449 121.203 119.914 -0.266 0.000 2.427 57 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 57 V C 1.241 177.421 176.094 0.143 0.000 1.046 57 V CA 0.082 62.367 62.300 -0.024 0.000 0.970 57 V CB 1.264 33.091 31.823 0.007 0.000 1.001 57 V HN 0.301 nan 8.190 nan 0.000 0.476 58 D N 3.288 123.757 120.400 0.114 0.000 2.183 58 D HA -0.021 4.619 4.640 -0.000 0.000 0.203 58 D C 0.837 177.151 176.300 0.022 0.000 0.969 58 D CA 1.266 55.338 54.000 0.121 0.000 0.842 58 D CB 0.488 41.332 40.800 0.073 0.000 0.957 58 D HN 0.476 nan 8.370 nan 0.000 0.484 59 K N 0.182 120.557 120.400 -0.041 0.000 2.615 59 K HA 0.297 4.617 4.320 -0.000 0.000 0.249 59 K C -1.843 174.654 176.600 -0.172 0.000 0.977 59 K CA -0.598 55.611 56.287 -0.130 0.000 0.833 59 K CB 1.625 34.047 32.500 -0.131 0.000 1.208 59 K HN -0.147 nan 8.250 nan 0.000 0.443 60 L N 4.492 125.604 121.223 -0.184 0.000 2.287 60 L HA 0.433 4.773 4.340 -0.000 0.000 0.287 60 L C -1.180 175.586 176.870 -0.173 0.000 1.022 60 L CA -0.151 54.630 54.840 -0.098 0.000 0.814 60 L CB 0.903 42.943 42.059 -0.032 0.000 1.217 60 L HN 0.636 nan 8.230 nan 0.000 0.420 61 H N 5.141 124.285 119.070 0.123 0.000 2.519 61 H HA 0.444 5.000 4.556 -0.000 0.000 0.316 61 H C -0.926 174.457 175.328 0.092 0.000 1.065 61 H CA -0.593 55.556 56.048 0.168 0.000 1.264 61 H CB 1.613 31.620 29.762 0.409 0.000 1.413 61 H HN 0.392 nan 8.280 nan 0.000 0.465 62 V N 5.482 125.390 119.914 -0.009 0.000 2.384 62 V HA 0.206 4.326 4.120 -0.000 0.000 0.287 62 V C -0.400 175.566 176.094 -0.214 0.000 1.020 62 V CA -0.621 61.660 62.300 -0.031 0.000 0.850 62 V CB 0.800 32.592 31.823 -0.051 0.000 0.987 62 V HN 0.536 nan 8.190 nan 0.000 0.436 63 F N 2.874 122.861 119.950 0.062 0.000 2.325 63 F HA 0.454 4.981 4.527 -0.000 0.000 0.369 63 F C 0.163 175.975 175.800 0.020 0.000 1.095 63 F CA -0.482 57.534 58.000 0.027 0.000 1.082 63 F CB 1.231 40.196 39.000 -0.059 0.000 1.289 63 F HN 0.398 nan 8.300 nan 0.000 0.462 64 D N 3.322 123.802 120.400 0.133 0.000 2.414 64 D HA 0.705 5.345 4.640 -0.000 0.000 0.232 64 D C -1.061 175.299 176.300 0.099 0.000 1.070 64 D CA -0.052 54.006 54.000 0.096 0.000 0.839 64 D CB 1.489 42.317 40.800 0.047 0.000 1.079 64 D HN 0.605 nan 8.370 nan 0.000 0.521 65 A N 3.223 126.107 122.820 0.105 0.000 2.604 65 A HA 0.323 4.643 4.320 -0.000 0.000 0.295 65 A C 0.638 178.281 177.584 0.097 0.000 1.067 65 A CA -0.575 51.519 52.037 0.095 0.000 0.683 65 A CB 1.317 20.380 19.000 0.104 0.000 1.281 65 A HN 0.476 nan 8.150 nan 0.000 0.407 66 E N 0.886 121.135 120.200 0.081 0.000 2.268 66 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 66 E C 1.333 177.995 176.600 0.103 0.000 0.995 66 E CA 1.519 57.971 56.400 0.086 0.000 0.836 66 E CB -0.043 29.695 29.700 0.063 0.000 0.763 66 E HN 0.816 nan 8.360 nan 0.000 0.491 67 G N -0.190 108.666 108.800 0.094 0.000 3.284 67 G HA2 0.076 4.036 3.960 -0.000 0.000 0.236 67 G HA3 0.076 4.036 3.960 -0.000 0.000 0.236 67 G C 1.036 176.006 174.900 0.117 0.000 1.158 67 G CA -0.305 44.849 45.100 0.090 0.000 0.774 67 G HN 0.160 nan 8.290 nan 0.000 0.545 68 L N -0.950 120.371 121.223 0.163 0.000 2.529 68 L HA 0.348 4.688 4.340 -0.000 0.000 0.223 68 L C 0.223 177.323 176.870 0.383 0.000 1.113 68 L CA 0.124 55.106 54.840 0.236 0.000 0.861 68 L CB 0.182 42.333 42.059 0.153 0.000 1.012 68 L HN 0.252 nan 8.230 nan 0.000 0.461 69 Y N 0.835 121.232 120.300 0.163 0.000 2.406 69 Y HA 0.457 5.007 4.550 -0.000 0.000 0.340 69 Y C -2.281 173.677 175.900 0.096 0.000 0.975 69 Y CA -2.349 55.839 58.100 0.147 0.000 1.056 69 Y CB 1.415 39.951 38.460 0.127 0.000 1.210 69 Y HN -0.152 nan 8.280 nan 0.000 0.448 70 P HA 0.046 nan 4.420 nan 0.000 0.274 70 P C -1.461 175.694 177.300 -0.241 0.000 1.260 70 P CA -0.143 62.522 63.100 -0.725 0.000 0.793 70 P CB 0.352 31.758 31.700 -0.490 0.000 1.048 71 Y N 1.020 121.107 120.300 -0.356 0.000 2.620 71 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 71 Y C 0.256 175.998 175.900 -0.264 0.000 1.186 71 Y CA 0.591 58.453 58.100 -0.396 0.000 1.467 71 Y CB -0.003 38.209 38.460 -0.413 0.000 1.262 71 Y HN 0.387 nan 8.280 nan 0.000 0.550 72 T N 1.154 115.180 114.554 -0.881 0.000 2.909 72 T HA 0.344 4.694 4.350 -0.000 0.000 0.299 72 T C 0.524 174.668 174.700 -0.927 0.000 1.073 72 T CA -0.492 61.199 62.100 -0.681 0.000 0.999 72 T CB 1.563 70.277 68.868 -0.256 0.000 1.098 72 T HN 0.572 nan 8.240 nan 0.000 0.477 73 S N 1.010 116.370 115.700 -0.566 0.000 2.368 73 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 73 S C 1.879 176.343 174.600 -0.228 0.000 1.029 73 S CA 0.261 58.234 58.200 -0.378 0.000 0.988 73 S CB -0.411 62.722 63.200 -0.111 0.000 0.838 73 S HN 0.600 nan 8.310 nan 0.000 0.462 74 L N 2.014 123.139 121.223 -0.163 0.000 2.027 74 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 74 L C -0.975 175.847 176.870 -0.081 0.000 1.074 74 L CA 1.877 56.662 54.840 -0.092 0.000 0.745 74 L CB -2.073 39.955 42.059 -0.052 0.000 0.898 74 L HN 0.172 nan 8.230 nan 0.000 0.433 75 P HA -0.165 nan 4.420 nan 0.000 0.213 75 P C 1.552 178.813 177.300 -0.065 0.000 1.170 75 P CA 1.500 64.576 63.100 -0.040 0.000 0.898 75 P CB -0.208 31.506 31.700 0.023 0.000 0.787 76 H N -1.354 117.593 119.070 -0.204 0.000 2.387 76 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 76 H C 1.800 177.013 175.328 -0.192 0.000 1.090 76 H CA 1.597 57.558 56.048 -0.145 0.000 1.332 76 H CB -0.632 29.130 29.762 -0.000 0.000 1.386 76 H HN 0.137 nan 8.280 nan 0.000 0.516 77 T N 0.499 115.022 114.554 -0.052 0.000 2.708 77 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 77 T C 2.454 177.059 174.700 -0.159 0.000 1.037 77 T CA 1.767 63.802 62.100 -0.108 0.000 1.146 77 T CB -0.293 68.528 68.868 -0.080 0.000 0.865 77 T HN 0.489 nan 8.240 nan 0.000 0.435 78 S N 1.444 117.062 115.700 -0.137 0.000 2.399 78 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 78 S C 2.075 176.560 174.600 -0.192 0.000 1.022 78 S CA 0.725 58.845 58.200 -0.134 0.000 0.983 78 S CB -0.751 62.396 63.200 -0.088 0.000 0.803 78 S HN 0.452 nan 8.310 nan 0.000 0.480 79 I N 1.608 122.003 120.570 -0.291 0.000 2.142 79 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 79 I C 2.529 178.291 176.117 -0.591 0.000 1.078 79 I CA 1.323 62.311 61.300 -0.520 0.000 1.343 79 I CB -0.443 37.059 38.000 -0.831 0.000 1.046 79 I HN 0.268 nan 8.210 nan 0.000 0.405 80 L N -0.023 120.848 121.223 -0.587 0.000 2.017 80 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 80 L C 2.653 179.047 176.870 -0.795 0.000 1.073 80 L CA 1.281 55.589 54.840 -0.887 0.000 0.745 80 L CB -0.687 40.910 42.059 -0.770 0.000 0.894 80 L HN 0.128 nan 8.230 nan 0.000 0.432 81 V N 0.180 119.855 119.914 -0.399 0.000 2.332 81 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 81 V C 2.263 178.279 176.094 -0.131 0.000 1.055 81 V CA 1.829 64.009 62.300 -0.200 0.000 1.038 81 V CB -0.649 31.102 31.823 -0.119 0.000 0.651 81 V HN 0.497 nan 8.190 nan 0.000 0.450 82 N N -0.182 118.445 118.700 -0.122 0.000 2.171 82 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 82 N C 1.714 177.265 175.510 0.068 0.000 1.021 82 N CA 1.142 54.188 53.050 -0.006 0.000 0.854 82 N CB -0.367 38.150 38.487 0.051 0.000 0.994 82 N HN 0.356 nan 8.380 nan 0.000 0.426 83 L N 0.548 121.759 121.223 -0.021 0.000 2.046 83 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 83 L C 1.668 178.557 176.870 0.030 0.000 1.077 83 L CA 1.478 56.299 54.840 -0.032 0.000 0.747 83 L CB -0.702 41.154 42.059 -0.339 0.000 0.896 83 L HN -0.029 nan 8.230 nan 0.000 0.432 84 F N -0.020 119.804 119.950 -0.210 0.000 2.407 84 F HA -0.056 4.471 4.527 0.000 0.000 0.299 84 F C 2.346 178.063 175.800 -0.138 0.000 1.097 84 F CA 0.636 58.480 58.000 -0.260 0.000 1.422 84 F CB -0.951 37.896 39.000 -0.254 0.000 1.067 84 F HN 0.158 nan 8.300 nan 0.000 0.539 85 K N 0.266 120.726 120.400 0.101 0.000 2.103 85 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 85 K C 1.881 178.517 176.600 0.060 0.000 1.052 85 K CA 1.349 57.670 56.287 0.058 0.000 0.945 85 K CB -0.033 32.485 32.500 0.030 0.000 0.722 85 K HN 0.280 nan 8.250 nan 0.000 0.443 86 E N 0.355 120.605 120.200 0.084 0.000 2.033 86 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 86 E C 1.789 178.451 176.600 0.104 0.000 0.979 86 E CA 0.737 57.197 56.400 0.101 0.000 0.802 86 E CB 0.119 29.909 29.700 0.149 0.000 0.763 86 E HN 0.176 nan 8.360 nan 0.000 0.449 87 E N 0.732 120.994 120.200 0.103 0.000 2.285 87 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 87 E C 0.073 176.707 176.600 0.056 0.000 0.997 87 E CA 0.298 56.769 56.400 0.117 0.000 0.845 87 E CB 0.053 29.839 29.700 0.142 0.000 0.782 87 E HN 0.220 nan 8.360 nan 0.000 0.491 88 Q N -0.408 119.386 119.800 -0.009 0.000 2.452 88 Q HA -0.162 4.178 4.340 -0.000 0.000 0.318 88 Q C -2.163 173.795 176.000 -0.070 0.000 1.386 88 Q CA 0.473 56.257 55.803 -0.033 0.000 0.872 88 Q CB -2.232 26.518 28.738 0.020 0.000 1.151 88 Q HN 0.266 nan 8.270 nan 0.000 0.417 89 P HA -0.126 nan 4.420 nan 0.000 0.267 89 P C 0.919 178.150 177.300 -0.115 0.000 1.200 89 P CA 0.429 63.425 63.100 -0.175 0.000 0.772 89 P CB 0.399 31.715 31.700 -0.641 0.000 0.855 90 Q N 2.007 121.800 119.800 -0.012 0.000 2.354 90 Q HA 0.145 4.485 4.340 -0.000 0.000 0.203 90 Q C 0.171 176.157 176.000 -0.024 0.000 0.933 90 Q CA 0.904 56.702 55.803 -0.008 0.000 0.901 90 Q CB 0.191 28.947 28.738 0.030 0.000 1.007 90 Q HN 0.373 nan 8.270 nan 0.000 0.495 91 I N 0.340 120.895 120.570 -0.024 0.000 2.722 91 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 91 I C -1.587 174.509 176.117 -0.035 0.000 1.161 91 I CA -1.252 60.038 61.300 -0.017 0.000 1.032 91 I CB 2.630 40.646 38.000 0.027 0.000 1.244 91 I HN 0.119 nan 8.210 nan 0.000 0.421 92 C N 7.326 126.603 119.300 -0.039 0.000 2.481 92 C HA 0.739 5.199 4.460 -0.000 0.000 0.324 92 C C -0.717 174.321 174.990 0.080 0.000 1.170 92 C CA -0.319 58.712 59.018 0.022 0.000 1.361 92 C CB 0.302 28.011 27.740 -0.052 0.000 1.977 92 C HN 0.708 nan 8.230 nan 0.000 0.459 96 A N 1.771 124.591 122.820 -0.000 0.000 3.048 96 A HA 0.570 4.890 4.320 -0.000 0.000 0.264 96 A C 1.200 178.770 177.584 -0.024 0.000 1.796 96 A CA 0.840 52.867 52.037 -0.016 0.000 1.445 96 A CB -1.099 17.892 19.000 -0.015 0.000 1.074 96 A HN 1.608 nan 8.150 nan 0.000 0.621 97 T N -3.250 111.283 114.554 -0.034 0.000 2.876 97 T HA 0.418 4.768 4.350 -0.000 0.000 0.277 97 T C 1.220 175.876 174.700 -0.073 0.000 0.997 97 T CA 0.042 62.114 62.100 -0.047 0.000 0.966 97 T CB 0.577 69.417 68.868 -0.047 0.000 1.312 97 T HN 0.082 nan 8.240 nan 0.000 0.598 98 V N 0.400 120.263 119.914 -0.086 0.000 2.343 98 V HA -0.073 4.047 4.120 -0.000 0.000 0.247 98 V C 2.603 178.592 176.094 -0.176 0.000 1.051 98 V CA 1.567 63.805 62.300 -0.104 0.000 1.036 98 V CB -0.964 30.805 31.823 -0.090 0.000 0.654 98 V HN 0.712 nan 8.190 nan 0.000 0.451 99 I N 0.636 121.048 120.570 -0.263 0.000 2.252 99 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 99 I C 2.593 178.505 176.117 -0.342 0.000 1.102 99 I CA 1.589 62.583 61.300 -0.511 0.000 1.385 99 I CB -0.892 36.734 38.000 -0.623 0.000 1.064 99 I HN 0.413 nan 8.210 nan 0.000 0.414 100 G N 0.534 109.224 108.800 -0.182 0.000 2.418 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G C 1.797 176.636 174.900 -0.103 0.000 1.158 100 G CA 0.403 45.432 45.100 -0.118 0.000 0.771 100 G HN 0.279 nan 8.290 nan 0.000 0.545 101 R N -0.326 120.118 120.500 -0.093 0.000 2.237 101 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 101 R C 1.943 178.204 176.300 -0.065 0.000 1.080 101 R CA 1.299 57.357 56.100 -0.069 0.000 0.995 101 R CB -0.046 30.219 30.300 -0.059 0.000 0.875 101 R HN 0.475 nan 8.270 nan 0.000 0.462 102 D N -0.541 119.809 120.400 -0.083 0.000 2.414 102 D HA -0.077 4.563 4.640 -0.000 0.000 0.237 102 D C 1.617 177.905 176.300 -0.021 0.000 0.975 102 D CA 0.213 54.191 54.000 -0.036 0.000 0.917 102 D CB 0.153 40.960 40.800 0.013 0.000 1.061 102 D HN -0.022 nan 8.370 nan 0.000 0.480 103 L N 0.440 121.631 121.223 -0.054 0.000 2.046 103 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 103 L C 2.128 178.948 176.870 -0.083 0.000 1.077 103 L CA 2.173 56.982 54.840 -0.052 0.000 0.747 103 L CB -0.987 40.970 42.059 -0.170 0.000 0.896 103 L HN 0.194 nan 8.230 nan 0.000 0.432 104 G N -0.222 108.526 108.800 -0.086 0.000 2.545 104 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 104 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 104 G C -0.549 174.327 174.900 -0.040 0.000 1.218 104 G CA 1.044 46.109 45.100 -0.057 0.000 0.787 104 G HN 0.358 nan 8.290 nan 0.000 0.571 105 P HA -0.094 nan 4.420 nan 0.000 0.216 105 P C 1.963 179.244 177.300 -0.033 0.000 1.153 105 P CA 1.336 64.416 63.100 -0.032 0.000 0.858 105 P CB -0.085 31.596 31.700 -0.032 0.000 0.789 106 R N -0.753 119.726 120.500 -0.034 0.000 2.070 106 R HA -0.067 4.273 4.340 -0.000 0.000 0.233 106 R C 2.219 178.493 176.300 -0.043 0.000 1.137 106 R CA 1.320 57.398 56.100 -0.037 0.000 0.945 106 R CB -1.498 28.781 30.300 -0.036 0.000 0.845 106 R HN 0.063 nan 8.270 nan 0.000 0.430 107 V N 1.495 121.380 119.914 -0.049 0.000 2.287 107 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 107 V C 2.507 178.593 176.094 -0.014 0.000 1.053 107 V CA 2.262 64.535 62.300 -0.045 0.000 1.027 107 V CB -0.647 31.142 31.823 -0.056 0.000 0.646 107 V HN 0.501 nan 8.190 nan 0.000 0.447 108 S N -0.436 115.257 115.700 -0.011 0.000 2.368 108 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 108 S C 2.068 176.647 174.600 -0.035 0.000 1.030 108 S CA 1.716 59.908 58.200 -0.014 0.000 0.999 108 S CB -0.648 62.544 63.200 -0.014 0.000 0.844 108 S HN 0.489 nan 8.310 nan 0.000 0.459 109 S N 2.226 117.903 115.700 -0.037 0.000 2.368 109 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 109 S C 2.270 176.841 174.600 -0.048 0.000 1.030 109 S CA 1.050 59.224 58.200 -0.044 0.000 0.999 109 S CB -0.721 62.457 63.200 -0.038 0.000 0.844 109 S HN 0.775 nan 8.310 nan 0.000 0.459 110 A N 0.669 123.463 122.820 -0.043 0.000 2.014 110 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 110 A C 1.736 179.294 177.584 -0.042 0.000 1.163 110 A CA 0.833 52.845 52.037 -0.043 0.000 0.652 110 A CB -0.334 18.639 19.000 -0.046 0.000 0.808 110 A HN 0.478 nan 8.150 nan 0.000 0.449 111 L N -0.275 120.925 121.223 -0.038 0.000 2.628 111 L HA 0.094 4.434 4.340 -0.000 0.000 0.229 111 L C 1.149 177.966 176.870 -0.088 0.000 1.137 111 L CA 0.534 55.352 54.840 -0.037 0.000 0.909 111 L CB -0.236 41.826 42.059 0.006 0.000 1.137 111 L HN 0.461 nan 8.230 nan 0.000 0.470 112 T N -0.341 114.148 114.554 -0.109 0.000 3.433 112 T HA -0.196 4.154 4.350 -0.000 0.000 0.412 112 T C 0.144 174.663 174.700 -0.302 0.000 0.768 112 T CA 0.638 62.623 62.100 -0.190 0.000 2.077 112 T CB -1.048 67.701 68.868 -0.199 0.000 1.700 112 T HN 0.628 nan 8.240 nan 0.000 0.666 113 S N 0.870 116.471 115.700 -0.165 0.000 2.745 113 S HA 0.910 5.380 4.470 -0.000 0.000 0.306 113 S C 0.691 175.282 174.600 -0.015 0.000 1.137 113 S CA -0.337 57.806 58.200 -0.095 0.000 0.900 113 S CB 1.852 65.030 63.200 -0.036 0.000 1.176 113 S HN 1.233 nan 8.310 nan 0.000 0.520 114 G N -0.606 108.220 108.800 0.043 0.000 2.547 114 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 114 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 114 G C -1.363 173.539 174.900 0.005 0.000 1.211 114 G CA -0.627 44.492 45.100 0.031 0.000 0.950 114 G HN 1.167 nan 8.290 nan 0.000 0.504 115 L N -0.379 120.840 121.223 -0.006 0.000 2.795 115 L HA 0.432 4.772 4.340 -0.000 0.000 0.260 115 L C -0.536 176.321 176.870 -0.022 0.000 0.935 115 L CA -0.205 54.628 54.840 -0.011 0.000 0.985 115 L CB 1.968 44.019 42.059 -0.014 0.000 1.433 115 L HN 0.511 nan 8.230 nan 0.000 0.447 116 T N 4.119 118.660 114.554 -0.021 0.000 2.756 116 T HA 0.814 5.164 4.350 -0.000 0.000 0.290 116 T C 0.116 174.800 174.700 -0.026 0.000 0.985 116 T CA -0.013 62.068 62.100 -0.032 0.000 0.955 116 T CB 1.341 70.188 68.868 -0.035 0.000 0.930 116 T HN 0.764 nan 8.240 nan 0.000 0.451 117 A N 2.708 125.508 122.820 -0.033 0.000 2.302 117 A HA 0.593 4.913 4.320 -0.000 0.000 0.285 117 A C 0.334 177.901 177.584 -0.028 0.000 1.105 117 A CA -0.592 51.428 52.037 -0.028 0.000 0.816 117 A CB 0.000 18.980 19.000 -0.033 0.000 1.067 117 A HN 0.839 nan 8.150 nan 0.000 0.489 118 D N -0.432 119.955 120.400 -0.021 0.000 2.723 118 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 118 D C -0.190 176.101 176.300 -0.017 0.000 1.138 118 D CA 0.792 54.780 54.000 -0.019 0.000 0.676 118 D CB -2.300 38.485 40.800 -0.024 0.000 1.069 118 D HN 0.574 nan 8.370 nan 0.000 0.430 119 C N -0.289 119.004 119.300 -0.011 0.000 2.657 119 C HA 0.172 4.632 4.460 -0.000 0.000 0.420 119 C C 2.188 177.179 174.990 0.002 0.000 1.323 119 C CA 0.146 59.162 59.018 -0.004 0.000 1.894 119 C CB 0.761 28.504 27.740 0.005 0.000 2.681 119 C HN 0.454 nan 8.230 nan 0.000 0.613 120 T N 0.857 115.413 114.554 0.005 0.000 2.990 120 T HA 0.133 4.482 4.350 -0.000 0.000 0.250 120 T C 0.292 175.002 174.700 0.017 0.000 1.041 120 T CA 0.590 62.695 62.100 0.008 0.000 1.010 120 T CB 0.094 68.965 68.868 0.005 0.000 1.003 120 T HN 0.733 nan 8.240 nan 0.000 0.499 121 S N 0.252 115.967 115.700 0.024 0.000 2.537 121 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 121 S C -1.705 172.924 174.600 0.047 0.000 1.142 121 S CA -0.720 57.501 58.200 0.035 0.000 0.870 121 S CB 1.825 65.051 63.200 0.043 0.000 1.112 121 S HN 0.188 nan 8.310 nan 0.000 0.466 122 L N 2.216 123.467 121.223 0.047 0.000 2.376 122 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 122 L C -0.309 176.591 176.870 0.050 0.000 0.987 122 L CA -0.408 54.466 54.840 0.057 0.000 0.828 122 L CB 1.887 43.971 42.059 0.040 0.000 1.249 122 L HN 0.622 nan 8.230 nan 0.000 0.409 123 E N 2.945 123.187 120.200 0.069 0.000 2.393 123 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 123 E C -1.271 175.265 176.600 -0.106 0.000 0.941 123 E CA -1.018 55.373 56.400 -0.015 0.000 0.801 123 E CB 2.965 32.655 29.700 -0.016 0.000 1.313 123 E HN 0.239 nan 8.360 nan 0.000 0.435 124 I N 1.139 121.577 120.570 -0.220 0.000 2.433 124 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 124 I C 0.291 176.088 176.117 -0.533 0.000 1.001 124 I CA -0.195 60.945 61.300 -0.268 0.000 1.119 124 I CB 0.786 38.709 38.000 -0.130 0.000 1.289 124 I HN 0.660 nan 8.210 nan 0.000 0.438 125 G N 5.040 113.442 108.800 -0.664 0.000 2.608 125 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 125 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 125 G C -1.767 173.094 174.900 -0.066 0.000 1.425 125 G CA -0.493 44.168 45.100 -0.732 0.000 0.787 125 G HN 0.394 nan 8.290 nan 0.000 0.484 126 D N -0.909 119.579 120.400 0.146 0.000 2.384 126 D HA 0.595 5.235 4.640 -0.000 0.000 0.250 126 D C -0.800 175.737 176.300 0.396 0.000 1.029 126 D CA -0.134 54.016 54.000 0.249 0.000 0.990 126 D CB 1.890 42.776 40.800 0.143 0.000 1.175 126 D HN 0.468 nan 8.370 nan 0.000 0.532 127 H N -0.661 118.551 119.070 0.237 0.000 3.018 127 H HA 0.250 4.806 4.556 0.000 0.000 0.334 127 H C -1.372 174.088 175.328 0.221 0.000 0.983 127 H CA -0.621 55.543 56.048 0.194 0.000 1.363 127 H CB 1.109 30.948 29.762 0.129 0.000 1.668 127 H HN 0.251 nan 8.280 nan 0.000 0.513 128 E N 4.273 124.262 120.200 -0.353 0.000 2.130 128 E HA 0.095 4.445 4.350 -0.000 0.000 0.284 128 E C -0.881 175.429 176.600 -0.483 0.000 1.018 128 E CA -0.790 55.434 56.400 -0.294 0.000 0.817 128 E CB 0.614 30.237 29.700 -0.128 0.000 1.078 128 E HN 0.563 nan 8.360 nan 0.000 0.396 129 D N 4.665 124.910 120.400 -0.258 0.000 2.422 129 D HA 0.073 4.713 4.640 -0.000 0.000 0.227 129 D C 0.299 176.580 176.300 -0.033 0.000 1.190 129 D CA -0.171 53.782 54.000 -0.078 0.000 0.905 129 D CB 0.884 41.788 40.800 0.172 0.000 1.034 129 D HN 0.360 nan 8.370 nan 0.000 0.507 130 K N 2.394 122.772 120.400 -0.035 0.000 2.280 130 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 130 K C 1.679 178.280 176.600 0.001 0.000 1.047 130 K CA 0.901 57.177 56.287 -0.018 0.000 0.942 130 K CB 0.207 32.700 32.500 -0.012 0.000 0.739 130 K HN 0.208 nan 8.250 nan 0.000 0.457 131 K N 1.183 121.594 120.400 0.019 0.000 2.007 131 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 131 K C 1.154 177.767 176.600 0.023 0.000 1.047 131 K CA 1.469 57.771 56.287 0.025 0.000 0.937 131 K CB 0.210 32.733 32.500 0.038 0.000 0.718 131 K HN 0.107 nan 8.250 nan 0.000 0.438 132 E N -0.988 119.233 120.200 0.034 0.000 2.479 132 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 132 E C 0.056 176.657 176.600 0.002 0.000 1.049 132 E CA 0.316 56.732 56.400 0.026 0.000 0.870 132 E CB 0.649 30.378 29.700 0.048 0.000 0.944 132 E HN 0.505 nan 8.360 nan 0.000 0.492 133 G N 2.370 111.166 108.800 -0.006 0.000 2.298 133 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.287 133 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.287 133 G C -0.310 174.557 174.900 -0.056 0.000 1.075 133 G CA 0.491 45.574 45.100 -0.028 0.000 0.960 133 G HN 0.132 nan 8.290 nan 0.000 0.502 134 K N -1.338 119.014 120.400 -0.080 0.000 2.482 134 K HA 0.713 5.033 4.320 -0.000 0.000 0.257 134 K C -0.662 175.816 176.600 -0.203 0.000 0.969 134 K CA -1.041 55.144 56.287 -0.169 0.000 0.842 134 K CB 2.951 35.294 32.500 -0.262 0.000 1.359 134 K HN 0.063 nan 8.250 nan 0.000 0.441 135 V N 2.704 122.471 119.914 -0.244 0.000 2.378 135 V HA 0.296 4.416 4.120 -0.000 0.000 0.288 135 V C -1.343 174.628 176.094 -0.204 0.000 1.016 135 V CA -0.799 61.407 62.300 -0.157 0.000 0.840 135 V CB 0.581 32.358 31.823 -0.077 0.000 0.994 135 V HN 0.576 nan 8.190 nan 0.000 0.431 136 Y N 3.905 124.223 120.300 0.029 0.000 2.350 136 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 136 Y C 0.692 176.639 175.900 0.078 0.000 1.006 136 Y CA -0.185 57.958 58.100 0.071 0.000 1.166 136 Y CB 0.953 39.490 38.460 0.129 0.000 1.168 136 Y HN 0.414 nan 8.280 nan 0.000 0.502 137 K N 2.972 123.474 120.400 0.169 0.000 2.207 137 K HA 0.253 4.573 4.320 -0.000 0.000 0.255 137 K C -0.454 176.208 176.600 0.103 0.000 0.941 137 K CA -0.765 55.588 56.287 0.110 0.000 0.825 137 K CB 1.267 33.798 32.500 0.051 0.000 1.119 137 K HN 0.730 nan 8.250 nan 0.000 0.430 138 N N 1.331 120.071 118.700 0.067 0.000 2.780 138 N HA -0.185 4.555 4.740 -0.000 0.000 0.247 138 N C -0.750 174.796 175.510 0.059 0.000 1.076 138 N CA 0.651 53.722 53.050 0.034 0.000 0.688 138 N CB -1.496 37.008 38.487 0.030 0.000 0.957 138 N HN 0.501 nan 8.380 nan 0.000 0.551 139 L N 0.029 121.311 121.223 0.099 0.000 2.421 139 L HA 0.391 4.731 4.340 -0.000 0.000 0.263 139 L C 0.978 177.919 176.870 0.119 0.000 1.122 139 L CA -0.997 53.920 54.840 0.128 0.000 0.804 139 L CB 0.553 42.727 42.059 0.191 0.000 1.150 139 L HN 0.098 nan 8.230 nan 0.000 0.457 140 L N 2.123 123.412 121.223 0.111 0.000 2.369 140 L HA 0.189 4.529 4.340 -0.000 0.000 0.279 140 L C -0.724 176.287 176.870 0.235 0.000 1.108 140 L CA 0.214 55.124 54.840 0.117 0.000 0.852 140 L CB -0.184 41.916 42.059 0.068 0.000 1.169 140 L HN 0.185 nan 8.230 nan 0.000 0.452 141 Y N 4.302 124.604 120.300 0.004 0.000 2.531 141 Y HA 0.244 4.794 4.550 -0.000 0.000 0.347 141 Y C 0.217 176.113 175.900 -0.006 0.000 1.024 141 Y CA -0.459 57.640 58.100 -0.001 0.000 1.306 141 Y CB 0.159 38.625 38.460 0.010 0.000 1.149 141 Y HN 0.573 nan 8.280 nan 0.000 0.527 142 Q N 4.576 124.424 119.800 0.079 0.000 2.430 142 Q HA 0.476 4.816 4.340 -0.000 0.000 0.245 142 Q C -0.842 175.158 176.000 0.001 0.000 1.021 142 Q CA -0.121 55.701 55.803 0.031 0.000 0.867 142 Q CB 1.054 29.792 28.738 0.000 0.000 1.210 142 Q HN 0.560 nan 8.270 nan 0.000 0.487 143 I N 3.854 124.438 120.570 0.023 0.000 2.377 143 I HA 0.566 4.736 4.170 -0.000 0.000 0.293 143 I C -0.080 176.037 176.117 0.001 0.000 0.987 143 I CA -0.639 60.669 61.300 0.013 0.000 1.185 143 I CB 0.982 39.011 38.000 0.048 0.000 1.341 143 I HN 0.585 nan 8.210 nan 0.000 0.455 144 R N 4.394 124.887 120.500 -0.012 0.000 2.741 144 R HA 0.555 4.895 4.340 -0.000 0.000 0.276 144 R C -3.249 173.040 176.300 -0.019 0.000 1.028 144 R CA -1.824 54.266 56.100 -0.017 0.000 0.865 144 R CB 0.283 30.565 30.300 -0.031 0.000 1.268 144 R HN 0.091 nan 8.270 nan 0.000 0.475 145 P HA 0.263 nan 4.420 nan 0.000 0.269 145 P C -1.126 176.148 177.300 -0.044 0.000 1.209 145 P CA 0.024 63.119 63.100 -0.008 0.000 0.776 145 P CB 0.981 32.678 31.700 -0.005 0.000 0.876 146 A N 1.592 124.397 122.820 -0.025 0.000 2.602 146 A HA 0.682 5.002 4.320 -0.000 0.000 0.290 146 A C -1.125 176.454 177.584 -0.009 0.000 1.114 146 A CA -0.674 51.271 52.037 -0.154 0.000 0.683 146 A CB 0.171 19.000 19.000 -0.285 0.000 1.281 146 A HN 0.357 nan 8.150 nan 0.000 0.416 147 F N -0.277 119.663 119.950 -0.017 0.000 2.891 147 F HA -0.087 4.440 4.527 -0.000 0.000 0.272 147 F C 1.567 177.360 175.800 -0.012 0.000 1.004 147 F CA 1.822 59.813 58.000 -0.014 0.000 0.938 147 F CB -1.452 37.539 39.000 -0.015 0.000 0.939 147 F HN 2.208 nan 8.300 nan 0.000 0.833 148 G N -0.712 108.133 108.800 0.075 0.000 2.198 148 G HA2 0.182 4.142 3.960 -0.000 0.000 0.260 148 G HA3 0.182 4.142 3.960 -0.000 0.000 0.260 148 G C 1.102 176.031 174.900 0.048 0.000 1.025 148 G CA 0.796 45.927 45.100 0.052 0.000 0.769 148 G HN 2.389 nan 8.290 nan 0.000 0.507 149 G N -1.312 107.514 108.800 0.043 0.000 2.314 149 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 149 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 149 G C 0.745 175.678 174.900 0.056 0.000 1.059 149 G CA 1.032 46.156 45.100 0.040 0.000 0.982 149 G HN 0.887 nan 8.290 nan 0.000 0.505 150 N N -0.818 117.938 118.700 0.094 0.000 2.387 150 N HA 0.314 5.054 4.740 -0.000 0.000 0.176 150 N C 1.213 176.764 175.510 0.068 0.000 1.022 150 N CA 1.007 54.103 53.050 0.077 0.000 0.883 150 N CB 0.224 38.761 38.487 0.083 0.000 1.019 150 N HN 0.819 nan 8.380 nan 0.000 0.435 151 I N -3.645 116.986 120.570 0.101 0.000 3.195 151 I HA 0.423 4.593 4.170 -0.000 0.000 0.313 151 I C -1.139 175.028 176.117 0.082 0.000 1.237 151 I CA -1.122 60.227 61.300 0.081 0.000 0.963 151 I CB 1.954 40.005 38.000 0.083 0.000 1.278 151 I HN -0.416 nan 8.210 nan 0.000 0.460 152 V N 2.856 122.804 119.914 0.057 0.000 2.348 152 V HA 0.714 4.834 4.120 -0.000 0.000 0.270 152 V C 0.646 176.768 176.094 0.046 0.000 1.037 152 V CA -0.073 62.253 62.300 0.043 0.000 0.872 152 V CB 0.398 32.239 31.823 0.031 0.000 1.002 152 V HN 0.872 nan 8.190 nan 0.000 0.464 153 A N 4.172 127.017 122.820 0.041 0.000 2.288 153 A HA 0.905 5.225 4.320 -0.000 0.000 0.328 153 A C 0.074 177.643 177.584 -0.025 0.000 1.123 153 A CA -0.555 51.503 52.037 0.035 0.000 0.861 153 A CB 1.367 20.425 19.000 0.097 0.000 1.272 153 A HN 0.640 nan 8.150 nan 0.000 0.490 154 T N 0.977 115.488 114.554 -0.072 0.000 2.807 154 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 154 T C -0.604 173.989 174.700 -0.179 0.000 0.993 154 T CA 0.110 62.119 62.100 -0.152 0.000 0.970 154 T CB 0.703 69.384 68.868 -0.311 0.000 0.950 154 T HN 0.406 nan 8.240 nan 0.000 0.441 155 I N 3.250 123.729 120.570 -0.153 0.000 2.412 155 I HA 0.601 4.771 4.170 -0.000 0.000 0.296 155 I C -0.277 175.744 176.117 -0.161 0.000 0.987 155 I CA -0.817 60.392 61.300 -0.151 0.000 1.180 155 I CB 1.766 39.700 38.000 -0.109 0.000 1.340 155 I HN 0.436 nan 8.210 nan 0.000 0.455 156 V N 1.962 121.755 119.914 -0.201 0.000 2.876 156 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 156 V C -0.886 175.093 176.094 -0.192 0.000 1.085 156 V CA -0.762 61.432 62.300 -0.177 0.000 0.945 156 V CB 1.982 33.674 31.823 -0.218 0.000 1.017 156 V HN 0.698 nan 8.190 nan 0.000 0.428 157 N N 4.124 122.742 118.700 -0.137 0.000 2.816 157 N HA 0.494 5.234 4.740 -0.000 0.000 0.236 157 N C -2.251 173.142 175.510 -0.196 0.000 1.076 157 N CA -1.350 51.608 53.050 -0.153 0.000 0.902 157 N CB 1.692 40.142 38.487 -0.062 0.000 1.149 157 N HN 0.503 nan 8.380 nan 0.000 0.506 158 P HA -0.162 nan 4.420 nan 0.000 0.217 158 P C 0.411 177.496 177.300 -0.359 0.000 1.148 158 P CA 1.417 64.181 63.100 -0.561 0.000 0.828 158 P CB 0.505 31.602 31.700 -1.005 0.000 0.783 159 E N -3.332 116.712 120.200 -0.260 0.000 2.441 159 E HA 0.062 4.412 4.350 -0.000 0.000 0.207 159 E C 0.282 176.890 176.600 0.014 0.000 0.803 159 E CA -0.043 56.299 56.400 -0.097 0.000 1.240 159 E CB -0.027 29.610 29.700 -0.105 0.000 1.233 159 E HN 0.431 nan 8.360 nan 0.000 0.590 160 H N 1.451 120.498 119.070 -0.039 0.000 2.803 160 H HA 0.199 4.755 4.556 0.000 0.000 0.330 160 H C 0.072 175.384 175.328 -0.028 0.000 1.057 160 H CA -0.105 55.927 56.048 -0.028 0.000 1.458 160 H CB 0.611 30.353 29.762 -0.034 0.000 1.470 160 H HN -0.251 nan 8.280 nan 0.000 0.560 161 R N 3.311 123.872 120.500 0.102 0.000 2.750 161 R HA 0.331 4.671 4.340 -0.000 0.000 0.281 161 R C -2.684 173.603 176.300 -0.022 0.000 0.972 161 R CA -2.369 53.744 56.100 0.021 0.000 0.912 161 R CB 1.280 31.587 30.300 0.011 0.000 1.187 161 R HN 0.519 nan 8.270 nan 0.000 0.464 162 P HA 0.218 nan 4.420 nan 0.000 0.276 162 P C -0.468 176.808 177.300 -0.039 0.000 1.244 162 P CA -0.533 62.506 63.100 -0.101 0.000 0.801 162 P CB 0.702 32.255 31.700 -0.245 0.000 1.006 166 T N -1.285 113.275 114.554 0.010 0.000 2.932 166 T HA 0.843 5.193 4.350 -0.000 0.000 0.289 166 T C -0.687 174.018 174.700 0.007 0.000 1.039 166 T CA -0.750 61.357 62.100 0.011 0.000 1.024 166 T CB 1.622 70.489 68.868 -0.001 0.000 1.090 166 T HN 1.497 nan 8.240 nan 0.000 0.496 167 V N 1.781 121.701 119.914 0.009 0.000 2.888 167 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 167 V C -0.117 175.977 176.094 0.001 0.000 1.114 167 V CA -1.237 61.066 62.300 0.005 0.000 0.940 167 V CB 2.234 34.062 31.823 0.008 0.000 1.021 167 V HN 0.874 nan 8.190 nan 0.000 0.426 168 R N 1.544 122.042 120.500 -0.003 0.000 2.707 168 R HA 0.274 4.614 4.340 -0.000 0.000 0.270 168 R C 0.217 176.514 176.300 -0.005 0.000 1.083 168 R CA -0.377 55.720 56.100 -0.006 0.000 1.182 168 R CB 0.664 30.959 30.300 -0.007 0.000 1.084 168 R HN 0.845 nan 8.270 nan 0.000 0.528 169 E N -0.269 119.927 120.200 -0.006 0.000 2.392 169 E HA 0.147 4.497 4.350 -0.000 0.000 0.264 169 E C 0.562 177.160 176.600 -0.004 0.000 1.024 169 E CA 0.879 57.275 56.400 -0.006 0.000 0.903 169 E CB 0.351 30.047 29.700 -0.007 0.000 0.963 169 E HN 0.718 nan 8.360 nan 0.000 0.432 170 G N 2.553 111.352 108.800 -0.003 0.000 2.195 170 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 170 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 170 G C 0.371 175.273 174.900 0.003 0.000 0.984 170 G CA 0.147 45.248 45.100 0.001 0.000 0.633 170 G HN 0.497 nan 8.290 nan 0.000 0.525 174 K N 1.332 121.764 120.400 0.054 0.000 2.156 174 K HA 0.580 4.900 4.320 -0.000 0.000 0.254 174 K C -1.191 175.508 176.600 0.165 0.000 0.950 174 K CA -0.689 55.665 56.287 0.111 0.000 0.849 174 K CB 2.243 34.798 32.500 0.093 0.000 1.100 174 K HN 0.744 nan 8.250 nan 0.000 0.434 175 E N 3.518 123.871 120.200 0.256 0.000 2.481 175 E HA 0.140 4.490 4.350 -0.000 0.000 0.301 175 E C -0.798 175.813 176.600 0.017 0.000 0.948 175 E CA -0.764 55.700 56.400 0.107 0.000 0.804 175 E CB 1.146 30.877 29.700 0.052 0.000 1.265 175 E HN 0.770 nan 8.360 nan 0.000 0.406 176 I N 1.273 121.686 120.570 -0.262 0.000 3.079 176 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 176 I C 0.458 176.444 176.117 -0.219 0.000 1.094 176 I CA -0.785 60.221 61.300 -0.490 0.000 1.295 176 I CB 1.161 38.797 38.000 -0.607 0.000 1.443 176 I HN 0.414 nan 8.210 nan 0.000 0.607 177 V N 2.301 122.089 119.914 -0.211 0.000 2.426 177 V HA 0.008 4.128 4.120 -0.000 0.000 0.242 177 V C 0.957 177.030 176.094 -0.034 0.000 1.036 177 V CA 1.656 63.895 62.300 -0.102 0.000 1.044 177 V CB 0.180 31.919 31.823 -0.140 0.000 0.688 177 V HN 0.943 nan 8.190 nan 0.000 0.462 178 S N -1.841 113.845 115.700 -0.023 0.000 2.570 178 S HA 0.349 4.819 4.470 -0.000 0.000 0.286 178 S C -2.691 171.909 174.600 -0.000 0.000 1.143 178 S CA -0.628 57.579 58.200 0.012 0.000 0.921 178 S CB 1.825 65.072 63.200 0.079 0.000 1.108 178 S HN 0.039 nan 8.310 nan 0.000 0.456 179 P HA 0.110 nan 4.420 nan 0.000 0.223 179 P C 0.601 177.903 177.300 0.002 0.000 1.144 179 P CA 1.087 64.167 63.100 -0.033 0.000 0.783 179 P CB 0.118 31.798 31.700 -0.034 0.000 0.771 180 A N -2.448 120.383 122.820 0.019 0.000 2.545 180 A HA 0.144 4.464 4.320 -0.000 0.000 0.277 180 A C 0.008 177.607 177.584 0.024 0.000 1.301 180 A CA -0.511 51.533 52.037 0.012 0.000 0.935 180 A CB -1.206 17.788 19.000 -0.011 0.000 1.093 180 A HN 0.059 nan 8.150 nan 0.000 0.519 181 Y N 0.962 121.235 120.300 -0.044 0.000 2.717 181 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 181 Y C 0.687 176.569 175.900 -0.029 0.000 1.217 181 Y CA 0.957 59.035 58.100 -0.036 0.000 1.506 181 Y CB 0.307 38.745 38.460 -0.037 0.000 1.268 181 Y HN 0.450 nan 8.280 nan 0.000 0.561 182 Q N 3.745 123.239 119.800 -0.510 0.000 2.290 182 Q HA 0.577 4.917 4.340 -0.000 0.000 0.259 182 Q C -0.667 175.208 176.000 -0.209 0.000 0.941 182 Q CA -0.379 55.260 55.803 -0.275 0.000 0.912 182 Q CB 1.327 29.910 28.738 -0.259 0.000 1.244 182 Q HN 0.899 nan 8.270 nan 0.000 0.441 183 G N 2.188 110.971 108.800 -0.029 0.000 2.706 183 G HA2 0.252 4.212 3.960 -0.000 0.000 0.297 183 G HA3 0.252 4.212 3.960 -0.000 0.000 0.297 183 G C -1.641 173.247 174.900 -0.020 0.000 1.403 183 G CA -0.636 44.480 45.100 0.026 0.000 0.954 183 G HN 0.602 nan 8.290 nan 0.000 0.500 184 E N 1.056 121.232 120.200 -0.040 0.000 2.257 184 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 184 E C -0.484 176.051 176.600 -0.108 0.000 1.049 184 E CA -0.366 55.991 56.400 -0.072 0.000 0.876 184 E CB 0.974 30.629 29.700 -0.074 0.000 1.035 184 E HN 0.139 nan 8.360 nan 0.000 0.419 185 V N 7.012 126.864 119.914 -0.105 0.000 2.407 185 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 185 V C 0.143 176.130 176.094 -0.178 0.000 1.037 185 V CA -0.483 61.740 62.300 -0.129 0.000 0.900 185 V CB 1.052 32.823 31.823 -0.086 0.000 0.983 185 V HN 0.611 nan 8.190 nan 0.000 0.459 186 I N 5.894 126.308 120.570 -0.261 0.000 2.382 186 I HA 0.470 4.640 4.170 -0.000 0.000 0.285 186 I C 0.180 176.031 176.117 -0.443 0.000 1.007 186 I CA -0.463 60.615 61.300 -0.371 0.000 1.142 186 I CB 1.247 38.950 38.000 -0.496 0.000 1.289 186 I HN 0.484 nan 8.210 nan 0.000 0.453 187 R N 5.895 126.186 120.500 -0.349 0.000 2.230 187 R HA 0.380 4.720 4.340 -0.000 0.000 0.337 187 R C -0.358 175.754 176.300 -0.314 0.000 1.063 187 R CA -0.667 55.259 56.100 -0.290 0.000 0.935 187 R CB 0.369 30.578 30.300 -0.151 0.000 1.121 187 R HN 0.540 nan 8.270 nan 0.000 0.486 188 H N 0.860 119.725 119.070 -0.343 0.000 2.607 188 H HA -0.006 4.550 4.556 -0.000 0.000 0.367 188 H C -0.240 175.052 175.328 -0.059 0.000 1.181 188 H CA -0.101 55.805 56.048 -0.237 0.000 1.402 188 H CB 1.067 30.480 29.762 -0.581 0.000 1.474 188 H HN 0.414 nan 8.280 nan 0.000 0.596 189 D N 1.524 122.068 120.400 0.241 0.000 2.359 189 D HA 0.024 4.664 4.640 -0.000 0.000 0.250 189 D C 1.016 177.518 176.300 0.338 0.000 1.264 189 D CA -0.150 53.981 54.000 0.218 0.000 0.911 189 D CB 0.525 41.421 40.800 0.161 0.000 1.056 189 D HN 0.221 nan 8.370 nan 0.000 0.499 190 V N 4.661 124.754 119.914 0.298 0.000 2.380 190 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 190 V C 2.406 178.659 176.094 0.266 0.000 1.063 190 V CA 1.669 64.187 62.300 0.363 0.000 1.055 190 V CB -0.556 31.416 31.823 0.248 0.000 0.657 190 V HN 0.581 nan 8.190 nan 0.000 0.455 191 K N 0.284 120.786 120.400 0.170 0.000 2.107 191 K HA -0.243 4.077 4.320 -0.000 0.000 0.211 191 K C 2.026 178.671 176.600 0.075 0.000 1.049 191 K CA 1.878 58.224 56.287 0.099 0.000 0.927 191 K CB -0.234 32.306 32.500 0.068 0.000 0.714 191 K HN 0.502 nan 8.250 nan 0.000 0.452 192 K N -1.083 119.368 120.400 0.085 0.000 2.459 192 K HA -0.063 4.257 4.320 -0.000 0.000 0.193 192 K C 0.967 177.416 176.600 -0.251 0.000 1.030 192 K CA 0.837 57.068 56.287 -0.092 0.000 1.026 192 K CB 0.274 32.682 32.500 -0.152 0.000 0.809 192 K HN 0.273 nan 8.250 nan 0.000 0.504 193 Y N -0.807 119.526 120.300 0.056 0.000 2.652 193 Y HA 0.117 4.667 4.550 -0.000 0.000 0.275 193 Y C 0.826 176.678 175.900 -0.081 0.000 1.133 193 Y CA -0.413 57.682 58.100 -0.010 0.000 1.246 193 Y CB 0.796 39.282 38.460 0.043 0.000 1.334 193 Y HN -0.252 nan 8.280 nan 0.000 0.493 194 V N 1.139 121.115 119.914 0.103 0.000 2.785 194 V HA 0.704 4.824 4.120 -0.000 0.000 0.300 194 V C -0.293 175.802 176.094 0.002 0.000 1.062 194 V CA -0.635 61.675 62.300 0.017 0.000 1.029 194 V CB 1.248 33.087 31.823 0.026 0.000 1.024 194 V HN 0.130 nan 8.190 nan 0.000 0.477 195 A N 4.280 127.090 122.820 -0.017 0.000 2.288 195 A HA 0.582 4.902 4.320 -0.000 0.000 0.320 195 A C -0.303 177.277 177.584 -0.007 0.000 1.217 195 A CA -0.686 51.342 52.037 -0.016 0.000 0.840 195 A CB 0.481 19.465 19.000 -0.026 0.000 1.179 195 A HN 0.894 nan 8.150 nan 0.000 0.504 196 D N 1.197 121.594 120.400 -0.005 0.000 2.341 196 D HA 0.168 4.808 4.640 -0.000 0.000 0.235 196 D C 1.703 178.004 176.300 0.000 0.000 1.265 196 D CA 1.342 55.338 54.000 -0.007 0.000 0.888 196 D CB 0.674 41.465 40.800 -0.014 0.000 1.192 196 D HN 0.619 nan 8.370 nan 0.000 0.462 197 T N -1.394 113.150 114.554 -0.016 0.000 2.706 197 T HA -0.076 4.274 4.350 -0.000 0.000 0.255 197 T C 0.610 175.325 174.700 0.026 0.000 1.048 197 T CA 0.657 62.756 62.100 -0.003 0.000 1.153 197 T CB -0.438 68.344 68.868 -0.144 0.000 0.865 197 T HN 0.601 nan 8.240 nan 0.000 0.414 198 D N 1.285 121.649 120.400 -0.060 0.000 2.812 198 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 198 D C -0.898 175.443 176.300 0.068 0.000 1.162 198 D CA 0.654 54.641 54.000 -0.021 0.000 0.740 198 D CB -1.762 39.045 40.800 0.010 0.000 1.000 198 D HN 0.828 nan 8.370 nan 0.000 0.416 199 Y N -1.922 118.370 120.300 -0.012 0.000 2.513 199 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 199 Y C -1.454 174.441 175.900 -0.008 0.000 1.055 199 Y CA -1.361 56.732 58.100 -0.011 0.000 1.020 199 Y CB 1.175 39.627 38.460 -0.015 0.000 1.301 199 Y HN -0.079 nan 8.280 nan 0.000 0.453 200 V N 3.455 123.471 119.914 0.170 0.000 2.638 200 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 200 V C -0.741 175.445 176.094 0.153 0.000 1.052 200 V CA -1.023 61.329 62.300 0.087 0.000 0.885 200 V CB 1.740 33.572 31.823 0.015 0.000 0.999 200 V HN 0.766 nan 8.190 nan 0.000 0.424 201 V N 4.808 124.812 119.914 0.149 0.000 2.383 201 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 201 V C 0.065 176.200 176.094 0.069 0.000 1.036 201 V CA -0.510 61.859 62.300 0.116 0.000 0.889 201 V CB 1.037 32.934 31.823 0.123 0.000 0.985 201 V HN 0.917 nan 8.190 nan 0.000 0.459 202 K N 3.292 123.728 120.400 0.060 0.000 2.350 202 K HA 0.803 5.123 4.320 -0.000 0.000 0.241 202 K C -1.232 175.400 176.600 0.054 0.000 0.994 202 K CA -0.935 55.380 56.287 0.045 0.000 0.839 202 K CB 2.892 35.413 32.500 0.036 0.000 1.244 202 K HN 0.408 nan 8.250 nan 0.000 0.443 203 V N 2.822 122.763 119.914 0.044 0.000 2.409 203 V HA 0.406 4.526 4.120 -0.000 0.000 0.290 203 V C -1.099 175.015 176.094 0.033 0.000 1.017 203 V CA -0.752 61.584 62.300 0.061 0.000 0.841 203 V CB 0.702 32.556 31.823 0.051 0.000 1.003 203 V HN 0.606 nan 8.190 nan 0.000 0.426 204 I N 5.154 125.739 120.570 0.025 0.000 2.496 204 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 204 I C 1.482 177.528 176.117 -0.118 0.000 1.080 204 I CA 0.646 61.868 61.300 -0.130 0.000 1.404 204 I CB 1.412 39.154 38.000 -0.430 0.000 1.403 204 I HN 0.848 nan 8.210 nan 0.000 0.539 205 E N 6.029 126.172 120.200 -0.095 0.000 2.051 205 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 205 E C 2.046 178.613 176.600 -0.054 0.000 0.991 205 E CA 1.190 57.560 56.400 -0.050 0.000 0.799 205 E CB 0.003 29.680 29.700 -0.038 0.000 0.748 205 E HN 0.606 nan 8.360 nan 0.000 0.449 206 R N -0.231 120.202 120.500 -0.112 0.000 2.249 206 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 206 R C 1.144 177.444 176.300 -0.001 0.000 1.121 206 R CA 1.797 57.852 56.100 -0.075 0.000 0.997 206 R CB -0.638 29.601 30.300 -0.101 0.000 0.867 206 R HN 0.437 nan 8.270 nan 0.000 0.465 207 H N -0.811 118.259 119.070 0.001 0.000 2.556 207 H HA 0.061 4.617 4.556 -0.000 0.000 0.268 207 H C 1.001 176.329 175.328 0.000 0.000 0.996 207 H CA 0.360 56.408 56.048 0.000 0.000 1.157 207 H CB 0.741 30.504 29.762 0.001 0.000 1.355 207 H HN 0.041 nan 8.280 nan 0.000 0.597 208 V N 0.426 120.405 119.914 0.107 0.000 3.346 208 V HA 0.074 4.194 4.120 -0.000 0.000 0.309 208 V C -0.212 175.905 176.094 0.038 0.000 1.457 208 V CA 0.140 62.477 62.300 0.062 0.000 1.069 208 V CB 0.584 32.436 31.823 0.049 0.000 0.944 208 V HN 0.239 nan 8.190 nan 0.000 0.449 209 E N 1.841 122.063 120.200 0.036 0.000 2.227 209 E HA 0.291 4.641 4.350 -0.000 0.000 0.282 209 E C -0.102 176.512 176.600 0.024 0.000 1.015 209 E CA -0.527 55.886 56.400 0.022 0.000 0.823 209 E CB 1.075 30.783 29.700 0.012 0.000 1.081 209 E HN 0.450 nan 8.360 nan 0.000 0.396 210 K N 1.502 121.913 120.400 0.017 0.000 2.550 210 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 210 K C -0.325 176.284 176.600 0.015 0.000 0.987 210 K CA -0.168 56.128 56.287 0.015 0.000 1.048 210 K CB 0.553 33.059 32.500 0.010 0.000 0.879 210 K HN 0.387 nan 8.250 nan 0.000 0.491 211 A N 4.081 126.910 122.820 0.016 0.000 2.511 211 A HA 0.109 4.429 4.320 -0.000 0.000 0.242 211 A C -0.415 177.176 177.584 0.011 0.000 1.069 211 A CA -0.402 51.645 52.037 0.015 0.000 0.763 211 A CB -0.068 18.940 19.000 0.014 0.000 1.001 211 A HN 0.824 nan 8.150 nan 0.000 0.498 212 K N 3.027 123.433 120.400 0.010 0.000 2.144 212 K HA 0.410 4.730 4.320 -0.000 0.000 0.270 212 K C -0.345 176.259 176.600 0.006 0.000 1.005 212 K CA -0.840 55.452 56.287 0.007 0.000 0.932 212 K CB 0.686 33.189 32.500 0.006 0.000 1.021 212 K HN 0.614 nan 8.250 nan 0.000 0.462 213 N N 0.000 118.703 118.700 0.004 0.000 1.763 213 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 213 N CA 0.000 53.052 53.050 0.004 0.000 0.885 213 N CB 0.000 38.489 38.487 0.003 0.000 1.341 213 N HN 0.000 nan 8.380 nan 0.000 0.667