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 3q6d_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMEKIERLR SAFDEAGIDG ILLTNEHSRR YMANFTGTAG VVLISKKRAQ DATA SEQUENCE FITDFRYVEQ ASKQAVGYEI VQHAGLIIDE VAKQVKELGI QKLGFEQDTL DATA SEQUENCE TYSSYSAHKE AIDAEFIPTS GLVEKLRLIK TDSEIKILKE AAQIADAAFE DATA SEQUENCE HILSFIRPGV SEIEVSNELE FFMRKQGATS SSFDIIVASG LRSALPHGVA DATA SEQUENCE SEKVIETGDF VTLDFGAYYK GYCSDITRTI AVGEPSDKLK EIYNIVLEAQ DATA SEQUENCE LRGVNGIKAG LTGREADALT RDYITEKGYG EYFGHSTGHG IGLEIHEAPG DATA SEQUENCE LAFRSDTVLE PGMAVTVEPG IYIPGIGGVR IEDDIIVTSE GNEVITKSPK DATA SEQUENCE ELIIL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.495 175.510 -0.025 0.000 1.280 -1 N CA 0.000 53.036 53.050 -0.022 0.000 0.885 -1 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 0 A N 2.082 124.890 122.820 -0.019 0.000 1.940 0 A HA -0.053 4.270 4.320 0.003 0.000 0.219 0 A C 2.304 179.861 177.584 -0.044 0.000 1.176 0 A CA 1.682 53.717 52.037 -0.003 0.000 0.631 0 A CB -0.528 18.505 19.000 0.056 0.000 0.814 0 A HN 0.287 nan 8.150 nan 0.000 0.446 1 M N 0.330 119.889 119.600 -0.068 0.000 2.108 1 M HA -0.229 4.253 4.480 0.003 0.000 0.257 1 M C 2.050 178.315 176.300 -0.059 0.000 1.071 1 M CA 2.150 57.400 55.300 -0.083 0.000 1.093 1 M CB -1.575 30.986 32.600 -0.064 0.000 1.345 1 M HN 0.821 nan 8.290 nan 0.000 0.403 2 E N 0.694 120.873 120.200 -0.036 0.000 2.122 2 E HA -0.147 4.205 4.350 0.003 0.000 0.190 2 E C 1.820 178.416 176.600 -0.006 0.000 0.977 2 E CA 0.857 57.243 56.400 -0.022 0.000 0.820 2 E CB -0.150 29.542 29.700 -0.013 0.000 0.770 2 E HN 0.493 nan 8.360 nan 0.000 0.462 3 K N 0.729 121.134 120.400 0.007 0.000 2.057 3 K HA -0.061 4.261 4.320 0.003 0.000 0.207 3 K C 2.279 178.907 176.600 0.048 0.000 1.049 3 K CA 1.664 57.981 56.287 0.051 0.000 0.931 3 K CB -0.178 32.356 32.500 0.057 0.000 0.714 3 K HN 0.161 nan 8.250 nan 0.000 0.440 4 I N 1.204 121.784 120.570 0.016 0.000 2.226 4 I HA -0.260 3.912 4.170 0.003 0.000 0.245 4 I C 2.282 178.357 176.117 -0.070 0.000 1.100 4 I CA 1.103 62.398 61.300 -0.009 0.000 1.374 4 I CB -0.156 37.797 38.000 -0.079 0.000 1.057 4 I HN 0.158 nan 8.210 nan 0.000 0.413 5 E N 0.815 120.972 120.200 -0.071 0.000 2.110 5 E HA -0.189 4.163 4.350 0.003 0.000 0.193 5 E C 2.311 178.852 176.600 -0.098 0.000 0.988 5 E CA 1.223 57.567 56.400 -0.094 0.000 0.804 5 E CB -0.192 29.468 29.700 -0.067 0.000 0.745 5 E HN 0.469 nan 8.360 nan 0.000 0.458 6 R N -0.016 120.455 120.500 -0.048 0.000 2.090 6 R HA -0.055 4.287 4.340 0.003 0.000 0.228 6 R C 2.382 178.658 176.300 -0.040 0.000 1.110 6 R CA 0.525 56.607 56.100 -0.029 0.000 0.973 6 R CB -0.287 30.024 30.300 0.018 0.000 0.869 6 R HN 0.068 nan 8.270 nan 0.000 0.440 7 L N 1.260 122.465 121.223 -0.029 0.000 2.017 7 L HA -0.130 4.212 4.340 0.003 0.000 0.208 7 L C 2.033 178.747 176.870 -0.260 0.000 1.073 7 L CA 1.719 56.552 54.840 -0.012 0.000 0.745 7 L CB -0.269 41.846 42.059 0.093 0.000 0.894 7 L HN -0.034 nan 8.230 nan 0.000 0.432 8 R N -0.544 119.638 120.500 -0.531 0.000 2.127 8 R HA -0.157 4.185 4.340 0.003 0.000 0.238 8 R C 2.410 178.310 176.300 -0.667 0.000 1.134 8 R CA 1.469 56.868 56.100 -1.169 0.000 0.975 8 R CB -0.610 29.278 30.300 -0.686 0.000 0.865 8 R HN 0.676 nan 8.270 nan 0.000 0.447 9 S N 0.246 115.773 115.700 -0.289 0.000 2.442 9 S HA -0.093 4.379 4.470 0.003 0.000 0.236 9 S C 1.943 176.521 174.600 -0.037 0.000 1.007 9 S CA 1.054 59.178 58.200 -0.126 0.000 0.965 9 S CB 0.031 63.188 63.200 -0.072 0.000 0.773 9 S HN 0.367 nan 8.310 nan 0.000 0.504 10 A N 0.054 122.878 122.820 0.007 0.000 2.178 10 A HA 0.350 4.673 4.320 0.003 0.000 0.211 10 A C 1.575 179.309 177.584 0.250 0.000 1.157 10 A CA 0.108 52.217 52.037 0.121 0.000 0.780 10 A CB -0.668 18.418 19.000 0.142 0.000 0.828 10 A HN 0.481 nan 8.150 nan 0.000 0.476 11 F N 1.104 121.056 119.950 0.003 0.000 2.102 11 F HA -0.135 4.395 4.527 0.004 0.000 0.298 11 F C 1.993 177.791 175.800 -0.003 0.000 1.105 11 F CA 1.192 59.193 58.000 0.001 0.000 1.239 11 F CB -0.924 38.082 39.000 0.010 0.000 0.991 11 F HN 0.236 nan 8.300 nan 0.000 0.474 12 D N 0.011 120.535 120.400 0.207 0.000 2.092 12 D HA -0.201 4.441 4.640 0.003 0.000 0.193 12 D C 2.226 178.565 176.300 0.066 0.000 0.994 12 D CA 1.415 55.479 54.000 0.107 0.000 0.828 12 D CB -0.563 40.284 40.800 0.078 0.000 0.963 12 D HN 0.340 nan 8.370 nan 0.000 0.450 13 E N 0.090 120.327 120.200 0.061 0.000 2.114 13 E HA -0.217 4.135 4.350 0.003 0.000 0.199 13 E C 1.802 178.414 176.600 0.019 0.000 1.008 13 E CA 1.315 57.735 56.400 0.035 0.000 0.810 13 E CB -0.042 29.678 29.700 0.033 0.000 0.739 13 E HN 0.219 nan 8.360 nan 0.000 0.456 14 A N -0.353 122.483 122.820 0.027 0.000 2.119 14 A HA 0.165 4.487 4.320 0.003 0.000 0.216 14 A C 1.624 179.181 177.584 -0.045 0.000 1.152 14 A CA 1.045 53.070 52.037 -0.021 0.000 0.708 14 A CB -0.266 18.713 19.000 -0.035 0.000 0.805 14 A HN 0.461 nan 8.150 nan 0.000 0.460 15 G N -0.413 108.376 108.800 -0.017 0.000 2.204 15 G HA2 -0.172 3.790 3.960 0.003 0.000 0.244 15 G HA3 -0.172 3.790 3.960 0.003 0.000 0.244 15 G C 0.019 174.890 174.900 -0.047 0.000 1.062 15 G CA 0.325 45.412 45.100 -0.022 0.000 0.798 15 G HN 1.477 nan 8.290 nan 0.000 0.496 16 I N -3.678 116.847 120.570 -0.075 0.000 3.042 16 I HA 0.832 5.004 4.170 0.003 0.000 0.310 16 I C 0.134 176.173 176.117 -0.130 0.000 1.117 16 I CA -0.879 60.328 61.300 -0.155 0.000 1.003 16 I CB 2.210 40.014 38.000 -0.327 0.000 1.228 16 I HN -0.025 nan 8.210 nan 0.000 0.443 17 D N 1.364 121.692 120.400 -0.120 0.000 2.479 17 D HA 0.439 5.081 4.640 0.003 0.000 0.218 17 D C 0.241 176.509 176.300 -0.053 0.000 1.177 17 D CA -0.165 53.838 54.000 0.006 0.000 0.830 17 D CB 0.976 41.816 40.800 0.065 0.000 1.014 17 D HN 0.973 nan 8.370 nan 0.000 0.503 18 G N -0.272 108.316 108.800 -0.354 0.000 2.601 18 G HA2 0.538 4.500 3.960 0.003 0.000 0.291 18 G HA3 0.538 4.500 3.960 0.003 0.000 0.291 18 G C -2.047 172.611 174.900 -0.403 0.000 1.456 18 G CA -0.869 44.081 45.100 -0.250 0.000 0.804 18 G HN 0.164 nan 8.290 nan 0.000 0.499 19 I N 0.201 120.663 120.570 -0.180 0.000 2.656 19 I HA 0.596 4.768 4.170 0.003 0.000 0.292 19 I C -1.532 174.601 176.117 0.027 0.000 1.144 19 I CA -1.149 60.081 61.300 -0.116 0.000 1.038 19 I CB 2.125 40.066 38.000 -0.099 0.000 1.244 19 I HN 0.519 nan 8.210 nan 0.000 0.420 20 L N 8.351 129.597 121.223 0.038 0.000 2.265 20 L HA 0.559 4.901 4.340 0.003 0.000 0.289 20 L C -1.571 175.321 176.870 0.035 0.000 1.033 20 L CA -0.050 54.824 54.840 0.058 0.000 0.814 20 L CB 1.025 43.150 42.059 0.109 0.000 1.203 20 L HN 0.471 nan 8.230 nan 0.000 0.423 21 L N 5.494 126.730 121.223 0.023 0.000 2.265 21 L HA 0.444 4.786 4.340 0.003 0.000 0.289 21 L C 0.808 177.666 176.870 -0.019 0.000 1.033 21 L CA -0.163 54.689 54.840 0.020 0.000 0.814 21 L CB 1.404 43.494 42.059 0.051 0.000 1.203 21 L HN 0.812 nan 8.230 nan 0.000 0.423 22 T N -2.260 112.289 114.554 -0.008 0.000 2.959 22 T HA 0.021 4.373 4.350 0.003 0.000 0.254 22 T C 0.778 175.470 174.700 -0.014 0.000 1.003 22 T CA -0.308 61.778 62.100 -0.024 0.000 0.950 22 T CB 0.067 68.925 68.868 -0.017 0.000 1.090 22 T HN 0.453 nan 8.240 nan 0.000 0.503 23 N N 2.732 121.433 118.700 0.003 0.000 2.483 23 N HA -0.033 4.709 4.740 0.003 0.000 0.264 23 N C 1.253 176.740 175.510 -0.039 0.000 1.197 23 N CA 0.380 53.427 53.050 -0.005 0.000 0.927 23 N CB 1.254 39.763 38.487 0.035 0.000 1.065 23 N HN 0.668 nan 8.380 nan 0.000 0.461 24 E N 3.857 123.975 120.200 -0.137 0.000 2.118 24 E HA -0.254 4.098 4.350 0.003 0.000 0.195 24 E C 0.626 177.128 176.600 -0.164 0.000 0.992 24 E CA 1.337 57.634 56.400 -0.172 0.000 0.804 24 E CB -0.314 29.223 29.700 -0.272 0.000 0.741 24 E HN 0.661 nan 8.360 nan 0.000 0.458 25 H N 0.780 119.886 119.070 0.060 0.000 2.389 25 H HA 0.053 4.612 4.556 0.005 0.000 0.299 25 H C 2.354 177.747 175.328 0.108 0.000 1.081 25 H CA 1.458 57.544 56.048 0.063 0.000 1.345 25 H CB -0.137 29.639 29.762 0.023 0.000 1.393 25 H HN 0.207 nan 8.280 nan 0.000 0.520 26 S N 0.633 116.442 115.700 0.181 0.000 2.368 26 S HA -0.131 4.341 4.470 0.003 0.000 0.225 26 S C 2.170 176.887 174.600 0.196 0.000 1.030 26 S CA 0.950 59.261 58.200 0.183 0.000 0.999 26 S CB 0.045 63.318 63.200 0.122 0.000 0.844 26 S HN 0.391 nan 8.310 nan 0.000 0.459 27 R N 1.338 121.921 120.500 0.138 0.000 2.073 27 R HA -0.048 4.294 4.340 0.003 0.000 0.234 27 R C 2.510 178.930 176.300 0.200 0.000 1.134 27 R CA 1.494 57.683 56.100 0.149 0.000 0.952 27 R CB -0.185 30.192 30.300 0.129 0.000 0.850 27 R HN 0.287 nan 8.270 nan 0.000 0.433 28 R N -0.835 119.779 120.500 0.191 0.000 2.075 28 R HA -0.201 4.141 4.340 0.003 0.000 0.232 28 R C 2.161 178.571 176.300 0.184 0.000 1.126 28 R CA 1.796 57.998 56.100 0.171 0.000 0.963 28 R CB -0.529 29.847 30.300 0.128 0.000 0.858 28 R HN 0.352 nan 8.270 nan 0.000 0.435 29 Y N 0.326 120.693 120.300 0.111 0.000 2.114 29 Y HA -0.215 4.337 4.550 0.003 0.000 0.284 29 Y C 2.082 178.063 175.900 0.135 0.000 1.143 29 Y CA 1.881 60.055 58.100 0.122 0.000 1.135 29 Y CB 0.093 38.626 38.460 0.122 0.000 0.980 29 Y HN 0.054 nan 8.280 nan 0.000 0.499 30 M N -0.892 118.834 119.600 0.211 0.000 2.288 30 M HA 0.039 4.521 4.480 0.003 0.000 0.266 30 M C 1.934 178.330 176.300 0.160 0.000 1.072 30 M CA 1.451 56.857 55.300 0.176 0.000 1.132 30 M CB -1.102 31.670 32.600 0.286 0.000 1.386 30 M HN 0.432 nan 8.290 nan 0.000 0.432 31 A N -0.516 122.338 122.820 0.056 0.000 2.431 31 A HA 0.196 4.518 4.320 0.003 0.000 0.239 31 A C 0.569 178.154 177.584 0.002 0.000 1.230 31 A CA -0.205 51.789 52.037 -0.071 0.000 0.928 31 A CB -0.244 18.572 19.000 -0.307 0.000 1.006 31 A HN 0.584 nan 8.150 nan 0.000 0.520 32 N N -1.063 117.658 118.700 0.034 0.000 2.678 32 N HA -0.213 4.529 4.740 0.003 0.000 0.249 32 N C -0.444 175.074 175.510 0.013 0.000 1.119 32 N CA 0.981 54.042 53.050 0.018 0.000 0.718 32 N CB -1.366 37.121 38.487 0.000 0.000 1.060 32 N HN 0.550 nan 8.380 nan 0.000 0.552 33 F N 1.888 121.754 119.950 -0.139 0.000 2.421 33 F HA 0.201 4.730 4.527 0.002 0.000 0.358 33 F C 1.843 177.572 175.800 -0.119 0.000 1.115 33 F CA -0.081 57.794 58.000 -0.208 0.000 1.160 33 F CB 0.797 39.620 39.000 -0.295 0.000 1.123 33 F HN 0.043 nan 8.300 nan 0.000 0.508 34 T N 1.721 115.903 114.554 -0.620 0.000 3.107 34 T HA 0.302 4.654 4.350 0.003 0.000 0.249 34 T C 1.072 175.411 174.700 -0.602 0.000 1.096 34 T CA 0.218 62.057 62.100 -0.435 0.000 1.012 34 T CB -0.495 68.204 68.868 -0.282 0.000 0.977 34 T HN 0.599 nan 8.240 nan 0.000 0.527 35 G N 0.288 108.226 108.800 -1.437 0.000 2.553 35 G HA2 0.391 4.353 3.960 0.003 0.000 0.278 35 G HA3 0.391 4.353 3.960 0.003 0.000 0.278 35 G C 0.595 175.320 174.900 -0.292 0.000 1.349 35 G CA -0.010 44.453 45.100 -1.062 0.000 1.037 35 G HN 0.203 nan 8.290 nan 0.000 0.508 36 T N -0.489 114.028 114.554 -0.062 0.000 3.023 36 T HA 0.486 4.838 4.350 0.003 0.000 0.249 36 T C 0.917 175.723 174.700 0.176 0.000 1.050 36 T CA 0.836 63.020 62.100 0.141 0.000 1.088 36 T CB 0.013 69.021 68.868 0.233 0.000 0.946 36 T HN 0.755 nan 8.240 nan 0.000 0.480 37 A N -0.098 122.837 122.820 0.191 0.000 2.346 37 A HA 0.848 5.170 4.320 0.003 0.000 0.313 37 A C 0.327 177.906 177.584 -0.009 0.000 1.140 37 A CA -0.071 52.058 52.037 0.154 0.000 0.826 37 A CB 0.871 20.052 19.000 0.301 0.000 1.332 37 A HN 0.722 nan 8.150 nan 0.000 0.457 38 G N -1.906 106.826 108.800 -0.113 0.000 2.570 38 G HA2 0.494 4.456 3.960 0.003 0.000 0.686 38 G HA3 0.494 4.456 3.960 0.003 0.000 0.686 38 G C -0.609 173.961 174.900 -0.551 0.000 1.257 38 G CA 0.068 44.904 45.100 -0.440 0.000 0.846 38 G HN 2.306 nan 8.290 nan 0.000 0.627 39 V N -2.374 117.111 119.914 -0.716 0.000 3.040 39 V HA 0.923 5.045 4.120 0.003 0.000 0.312 39 V C 0.034 175.746 176.094 -0.636 0.000 1.115 39 V CA -1.098 60.903 62.300 -0.499 0.000 0.998 39 V CB 1.947 33.633 31.823 -0.229 0.000 1.042 39 V HN 1.478 nan 8.190 nan 0.000 0.433 40 V N 3.752 123.460 119.914 -0.344 0.000 2.435 40 V HA 0.617 4.739 4.120 0.003 0.000 0.290 40 V C -0.506 175.578 176.094 -0.017 0.000 1.030 40 V CA -0.371 61.820 62.300 -0.181 0.000 0.881 40 V CB 1.325 33.096 31.823 -0.086 0.000 0.983 40 V HN 0.872 nan 8.190 nan 0.000 0.445 41 L N 7.197 128.452 121.223 0.054 0.000 2.372 41 L HA 0.694 5.036 4.340 0.003 0.000 0.274 41 L C -0.888 176.083 176.870 0.167 0.000 0.988 41 L CA 0.124 55.020 54.840 0.094 0.000 0.833 41 L CB 1.303 43.399 42.059 0.061 0.000 1.236 41 L HN 0.568 nan 8.230 nan 0.000 0.410 42 I N 4.344 125.031 120.570 0.194 0.000 2.447 42 I HA 0.465 4.637 4.170 0.003 0.000 0.287 42 I C 0.242 176.524 176.117 0.275 0.000 1.023 42 I CA -0.308 61.139 61.300 0.244 0.000 1.083 42 I CB 2.125 40.311 38.000 0.310 0.000 1.245 42 I HN 0.765 nan 8.210 nan 0.000 0.434 43 S N 4.921 120.753 115.700 0.221 0.000 2.690 43 S HA 0.416 4.889 4.470 0.003 0.000 0.285 43 S C 0.850 175.612 174.600 0.269 0.000 1.135 43 S CA -0.632 57.713 58.200 0.241 0.000 1.020 43 S CB 1.176 64.458 63.200 0.138 0.000 1.159 43 S HN 0.582 nan 8.310 nan 0.000 0.534 44 K N 0.083 120.615 120.400 0.220 0.000 2.288 44 K HA 0.106 4.428 4.320 0.003 0.000 0.201 44 K C 1.296 177.916 176.600 0.033 0.000 1.048 44 K CA 0.724 57.069 56.287 0.098 0.000 0.956 44 K CB -0.003 32.558 32.500 0.101 0.000 0.746 44 K HN 0.351 nan 8.250 nan 0.000 0.461 45 K N -0.121 120.309 120.400 0.050 0.000 2.435 45 K HA 0.184 4.506 4.320 0.003 0.000 0.199 45 K C 0.392 177.003 176.600 0.018 0.000 1.153 45 K CA 0.307 56.609 56.287 0.024 0.000 0.974 45 K CB 1.072 33.590 32.500 0.029 0.000 0.997 45 K HN 0.004 nan 8.250 nan 0.000 0.547 46 R N -0.475 120.048 120.500 0.039 0.000 2.836 46 R HA 0.693 5.035 4.340 0.003 0.000 0.269 46 R C -1.328 175.003 176.300 0.053 0.000 1.010 46 R CA -0.766 55.353 56.100 0.033 0.000 0.930 46 R CB 2.172 32.499 30.300 0.045 0.000 1.218 46 R HN -0.021 nan 8.270 nan 0.000 0.473 47 A N 1.444 124.288 122.820 0.040 0.000 2.427 47 A HA 0.489 4.811 4.320 0.003 0.000 0.298 47 A C -1.392 176.329 177.584 0.228 0.000 1.036 47 A CA -0.685 51.408 52.037 0.093 0.000 0.701 47 A CB 1.725 20.629 19.000 -0.161 0.000 1.250 47 A HN 0.586 nan 8.150 nan 0.000 0.412 48 Q N 0.667 120.684 119.800 0.362 0.000 2.397 48 Q HA 0.538 4.880 4.340 0.003 0.000 0.275 48 Q C -1.887 174.287 176.000 0.291 0.000 1.090 48 Q CA -0.561 55.425 55.803 0.305 0.000 0.809 48 Q CB 3.084 31.914 28.738 0.153 0.000 1.362 48 Q HN 0.671 nan 8.270 nan 0.000 0.431 49 F N 2.834 122.824 119.950 0.068 0.000 2.375 49 F HA 0.495 5.024 4.527 0.003 0.000 0.361 49 F C -1.033 174.724 175.800 -0.073 0.000 1.117 49 F CA -0.633 57.291 58.000 -0.127 0.000 1.037 49 F CB 0.611 39.450 39.000 -0.268 0.000 1.192 49 F HN 0.398 nan 8.300 nan 0.000 0.452 50 I N 5.646 125.989 120.570 -0.378 0.000 2.336 50 I HA 0.447 4.619 4.170 0.003 0.000 0.292 50 I C 0.189 176.187 176.117 -0.197 0.000 0.991 50 I CA -0.161 61.046 61.300 -0.155 0.000 1.227 50 I CB 1.667 39.614 38.000 -0.089 0.000 1.366 50 I HN 0.589 nan 8.210 nan 0.000 0.466 51 T N 3.281 117.879 114.554 0.074 0.000 2.731 51 T HA 0.337 4.689 4.350 0.003 0.000 0.300 51 T C -1.708 172.969 174.700 -0.038 0.000 1.283 51 T CA -0.735 61.438 62.100 0.122 0.000 1.005 51 T CB 1.354 70.325 68.868 0.172 0.000 1.420 51 T HN 0.636 nan 8.240 nan 0.000 0.503 52 D N 0.686 121.037 120.400 -0.081 0.000 2.348 52 D HA 0.291 4.933 4.640 0.003 0.000 0.249 52 D C 1.520 177.738 176.300 -0.137 0.000 1.110 52 D CA -0.651 53.146 54.000 -0.338 0.000 0.967 52 D CB 0.095 40.791 40.800 -0.174 0.000 1.139 52 D HN 0.572 nan 8.370 nan 0.000 0.466 53 F N -0.186 119.687 119.950 -0.127 0.000 2.111 53 F HA -0.259 4.267 4.527 -0.002 0.000 0.300 53 F C 1.978 177.769 175.800 -0.016 0.000 1.088 53 F CA 1.100 59.068 58.000 -0.054 0.000 1.243 53 F CB -0.619 38.349 39.000 -0.054 0.000 0.996 53 F HN 0.092 nan 8.300 nan 0.000 0.483 54 R N -0.602 119.486 120.500 -0.686 0.000 2.113 54 R HA -0.214 4.128 4.340 0.003 0.000 0.244 54 R C 1.906 178.074 176.300 -0.221 0.000 1.142 54 R CA 2.224 58.026 56.100 -0.497 0.000 0.953 54 R CB -0.968 28.930 30.300 -0.669 0.000 0.860 54 R HN 0.373 nan 8.270 nan 0.000 0.438 55 Y N -0.212 120.067 120.300 -0.034 0.000 2.490 55 Y HA 0.042 4.594 4.550 0.003 0.000 0.281 55 Y C 1.916 177.882 175.900 0.110 0.000 1.174 55 Y CA -0.300 57.864 58.100 0.108 0.000 1.295 55 Y CB 0.211 38.825 38.460 0.258 0.000 1.062 55 Y HN -0.150 nan 8.280 nan 0.000 0.522 56 V N -0.181 119.849 119.914 0.195 0.000 2.392 56 V HA -0.272 3.850 4.120 0.003 0.000 0.249 56 V C 2.236 178.406 176.094 0.127 0.000 1.059 56 V CA 1.933 64.323 62.300 0.150 0.000 1.051 56 V CB -0.114 31.779 31.823 0.117 0.000 0.658 56 V HN 0.316 nan 8.190 nan 0.000 0.455 57 E N -0.496 119.773 120.200 0.115 0.000 2.028 57 E HA -0.222 4.130 4.350 0.003 0.000 0.190 57 E C 2.173 178.831 176.600 0.097 0.000 0.984 57 E CA 1.397 57.849 56.400 0.086 0.000 0.800 57 E CB -0.390 29.347 29.700 0.061 0.000 0.758 57 E HN 0.703 nan 8.360 nan 0.000 0.448 58 Q N 0.376 120.265 119.800 0.148 0.000 2.062 58 Q HA -0.230 4.112 4.340 0.003 0.000 0.209 58 Q C 2.054 178.139 176.000 0.142 0.000 0.996 58 Q CA 2.220 58.120 55.803 0.161 0.000 0.859 58 Q CB -0.184 28.728 28.738 0.289 0.000 0.920 58 Q HN 0.234 nan 8.270 nan 0.000 0.415 59 A N -0.100 122.826 122.820 0.177 0.000 1.883 59 A HA -0.231 4.091 4.320 0.003 0.000 0.217 59 A C 2.208 179.738 177.584 -0.089 0.000 1.186 59 A CA 1.997 53.969 52.037 -0.109 0.000 0.624 59 A CB -1.123 17.723 19.000 -0.256 0.000 0.822 59 A HN 0.480 nan 8.150 nan 0.000 0.444 60 S N -0.944 114.759 115.700 0.006 0.000 2.419 60 S HA -0.180 4.292 4.470 0.003 0.000 0.233 60 S C 2.054 176.665 174.600 0.018 0.000 1.016 60 S CA 2.051 60.265 58.200 0.023 0.000 0.974 60 S CB -0.242 62.984 63.200 0.043 0.000 0.786 60 S HN 0.564 nan 8.310 nan 0.000 0.492 61 K N 0.879 121.289 120.400 0.017 0.000 2.067 61 K HA 0.134 4.456 4.320 0.003 0.000 0.203 61 K C 2.227 178.826 176.600 -0.000 0.000 1.048 61 K CA 1.352 57.646 56.287 0.010 0.000 0.954 61 K CB -0.385 32.121 32.500 0.011 0.000 0.737 61 K HN 0.423 nan 8.250 nan 0.000 0.444 62 Q N -0.295 119.498 119.800 -0.012 0.000 2.089 62 Q HA 0.175 4.518 4.340 0.003 0.000 0.195 62 Q C 0.682 176.669 176.000 -0.022 0.000 0.963 62 Q CA 0.917 56.707 55.803 -0.023 0.000 0.834 62 Q CB -0.022 28.695 28.738 -0.036 0.000 0.906 62 Q HN 0.295 nan 8.270 nan 0.000 0.452 63 A N 1.856 124.625 122.820 -0.086 0.000 3.004 63 A HA 0.214 4.537 4.320 0.003 0.000 0.252 63 A C 0.055 177.728 177.584 0.148 0.000 1.802 63 A CA -0.051 51.945 52.037 -0.069 0.000 1.424 63 A CB -0.567 18.197 19.000 -0.394 0.000 1.005 63 A HN 0.092 nan 8.150 nan 0.000 0.631 64 V N 0.754 120.745 119.914 0.128 0.000 2.572 64 V HA 0.450 4.572 4.120 0.003 0.000 0.291 64 V C 1.480 177.653 176.094 0.132 0.000 1.039 64 V CA 1.715 64.079 62.300 0.106 0.000 1.055 64 V CB 0.818 32.670 31.823 0.049 0.000 0.969 64 V HN 1.452 nan 8.190 nan 0.000 0.482 65 G N 4.621 113.448 108.800 0.045 0.000 2.195 65 G HA2 -0.231 3.731 3.960 0.003 0.000 0.224 65 G HA3 -0.231 3.731 3.960 0.003 0.000 0.224 65 G C -0.205 174.537 174.900 -0.263 0.000 0.990 65 G CA 0.046 45.074 45.100 -0.120 0.000 0.639 65 G HN 0.629 nan 8.290 nan 0.000 0.514 66 Y N 1.165 121.489 120.300 0.039 0.000 2.446 66 Y HA 0.577 5.130 4.550 0.004 0.000 0.338 66 Y C 0.635 176.574 175.900 0.065 0.000 1.055 66 Y CA -0.960 57.181 58.100 0.069 0.000 1.101 66 Y CB 1.119 39.649 38.460 0.117 0.000 1.221 66 Y HN 0.126 nan 8.280 nan 0.000 0.460 67 E N 3.338 123.662 120.200 0.206 0.000 2.324 67 E HA 0.136 4.488 4.350 0.003 0.000 0.271 67 E C -0.764 175.952 176.600 0.192 0.000 1.028 67 E CA -0.161 56.331 56.400 0.153 0.000 0.890 67 E CB 0.570 30.341 29.700 0.118 0.000 1.004 67 E HN 0.299 nan 8.360 nan 0.000 0.431 68 I N 4.105 124.767 120.570 0.154 0.000 2.312 68 I HA 0.137 4.309 4.170 0.003 0.000 0.291 68 I C -0.046 176.149 176.117 0.131 0.000 1.031 68 I CA -0.433 60.965 61.300 0.164 0.000 1.293 68 I CB 0.776 38.852 38.000 0.126 0.000 1.403 68 I HN 0.224 nan 8.210 nan 0.000 0.484 69 V N 6.983 126.978 119.914 0.135 0.000 2.417 69 V HA 0.321 4.443 4.120 0.003 0.000 0.291 69 V C 0.154 176.310 176.094 0.103 0.000 1.024 69 V CA -0.721 61.641 62.300 0.103 0.000 0.861 69 V CB 1.842 33.718 31.823 0.088 0.000 0.985 69 V HN 0.717 nan 8.190 nan 0.000 0.436 70 Q N 3.920 123.768 119.800 0.080 0.000 2.290 70 Q HA 0.421 4.764 4.340 0.003 0.000 0.259 70 Q C -0.727 175.302 176.000 0.048 0.000 0.941 70 Q CA -0.683 55.144 55.803 0.041 0.000 0.912 70 Q CB 1.060 29.821 28.738 0.039 0.000 1.244 70 Q HN 0.995 nan 8.270 nan 0.000 0.441 71 H N 0.967 120.072 119.070 0.058 0.000 2.472 71 H HA 0.598 5.154 4.556 -0.000 0.000 0.335 71 H C -0.641 174.724 175.328 0.061 0.000 1.136 71 H CA -0.691 55.380 56.048 0.038 0.000 1.264 71 H CB 1.459 31.227 29.762 0.010 0.000 1.486 71 H HN 0.555 nan 8.280 nan 0.000 0.517 72 A N 2.412 125.328 122.820 0.160 0.000 3.197 72 A HA 0.543 4.865 4.320 0.003 0.000 0.263 72 A C 1.536 179.208 177.584 0.146 0.000 1.524 72 A CA 0.223 52.320 52.037 0.100 0.000 1.176 72 A CB -1.536 17.497 19.000 0.054 0.000 1.096 72 A HN 1.373 nan 8.150 nan 0.000 0.655 73 G N -0.662 108.305 108.800 0.279 0.000 2.697 73 G HA2 -0.154 3.808 3.960 0.003 0.000 0.200 73 G HA3 -0.154 3.808 3.960 0.003 0.000 0.200 73 G C -0.017 175.013 174.900 0.217 0.000 1.106 73 G CA -0.154 45.088 45.100 0.236 0.000 0.748 73 G HN 0.551 nan 8.290 nan 0.000 0.503 74 L N 1.726 123.014 121.223 0.108 0.000 2.324 74 L HA 0.558 4.900 4.340 0.003 0.000 0.274 74 L C 1.586 178.286 176.870 -0.283 0.000 1.012 74 L CA -0.628 54.163 54.840 -0.082 0.000 0.859 74 L CB 1.542 43.558 42.059 -0.072 0.000 1.224 74 L HN 0.323 nan 8.230 nan 0.000 0.429 75 I N 2.494 122.731 120.570 -0.556 0.000 2.208 75 I HA -0.306 3.866 4.170 0.003 0.000 0.245 75 I C 2.115 178.007 176.117 -0.374 0.000 1.097 75 I CA 1.819 62.686 61.300 -0.721 0.000 1.363 75 I CB 0.255 37.866 38.000 -0.649 0.000 1.051 75 I HN 0.651 nan 8.210 nan 0.000 0.413 76 I N 0.583 120.943 120.570 -0.350 0.000 2.264 76 I HA -0.331 3.841 4.170 0.003 0.000 0.248 76 I C 1.945 177.888 176.117 -0.291 0.000 1.111 76 I CA 1.403 62.451 61.300 -0.421 0.000 1.382 76 I CB -0.601 37.062 38.000 -0.563 0.000 1.060 76 I HN 0.284 nan 8.210 nan 0.000 0.418 77 D N 0.427 120.694 120.400 -0.221 0.000 2.117 77 D HA -0.197 4.445 4.640 0.003 0.000 0.198 77 D C 2.069 178.304 176.300 -0.107 0.000 0.982 77 D CA 1.069 54.980 54.000 -0.149 0.000 0.828 77 D CB -0.160 40.575 40.800 -0.107 0.000 0.967 77 D HN 0.205 nan 8.370 nan 0.000 0.464 78 E N 0.380 120.520 120.200 -0.100 0.000 2.110 78 E HA -0.112 4.240 4.350 0.003 0.000 0.193 78 E C 2.030 178.598 176.600 -0.053 0.000 0.988 78 E CA 0.523 56.895 56.400 -0.047 0.000 0.804 78 E CB -0.176 29.527 29.700 0.005 0.000 0.745 78 E HN 0.034 nan 8.360 nan 0.000 0.458 79 V N 0.649 120.510 119.914 -0.088 0.000 2.295 79 V HA -0.274 3.848 4.120 0.003 0.000 0.246 79 V C 2.347 178.414 176.094 -0.046 0.000 1.049 79 V CA 1.830 64.100 62.300 -0.049 0.000 1.024 79 V CB -0.997 30.816 31.823 -0.017 0.000 0.648 79 V HN 0.438 nan 8.190 nan 0.000 0.447 80 A N -0.065 122.702 122.820 -0.089 0.000 1.908 80 A HA -0.313 4.010 4.320 0.003 0.000 0.218 80 A C 2.301 179.854 177.584 -0.051 0.000 1.181 80 A CA 2.412 54.397 52.037 -0.086 0.000 0.627 80 A CB -0.551 18.373 19.000 -0.127 0.000 0.818 80 A HN 0.546 nan 8.150 nan 0.000 0.445 81 K N -0.926 119.448 120.400 -0.044 0.000 2.044 81 K HA -0.213 4.109 4.320 0.003 0.000 0.210 81 K C 2.144 178.740 176.600 -0.006 0.000 1.049 81 K CA 1.809 58.083 56.287 -0.022 0.000 0.927 81 K CB -0.119 32.373 32.500 -0.014 0.000 0.713 81 K HN 0.428 nan 8.250 nan 0.000 0.443 82 Q N -0.058 119.742 119.800 0.000 0.000 2.245 82 Q HA -0.042 4.300 4.340 0.003 0.000 0.201 82 Q C 2.193 178.206 176.000 0.022 0.000 0.955 82 Q CA 0.788 56.601 55.803 0.017 0.000 0.870 82 Q CB 0.010 28.764 28.738 0.026 0.000 0.945 82 Q HN 0.195 nan 8.270 nan 0.000 0.461 83 V N 1.948 121.870 119.914 0.014 0.000 2.343 83 V HA -0.281 3.841 4.120 0.003 0.000 0.247 83 V C 2.498 178.603 176.094 0.018 0.000 1.051 83 V CA 2.184 64.497 62.300 0.022 0.000 1.036 83 V CB -0.560 31.273 31.823 0.016 0.000 0.654 83 V HN 0.390 nan 8.190 nan 0.000 0.451 84 K N -0.104 120.300 120.400 0.006 0.000 2.057 84 K HA -0.202 4.120 4.320 0.003 0.000 0.206 84 K C 2.081 178.689 176.600 0.013 0.000 1.050 84 K CA 1.581 57.872 56.287 0.006 0.000 0.935 84 K CB -0.185 32.312 32.500 -0.005 0.000 0.715 84 K HN 0.368 nan 8.250 nan 0.000 0.439 85 E N 0.755 120.964 120.200 0.016 0.000 2.118 85 E HA -0.166 4.186 4.350 0.003 0.000 0.195 85 E C 1.875 178.492 176.600 0.028 0.000 0.992 85 E CA 0.895 57.307 56.400 0.021 0.000 0.804 85 E CB -0.078 29.636 29.700 0.023 0.000 0.741 85 E HN 0.269 nan 8.360 nan 0.000 0.458 86 L N -0.405 120.838 121.223 0.034 0.000 2.554 86 L HA 0.099 4.442 4.340 0.003 0.000 0.226 86 L C 1.516 178.412 176.870 0.043 0.000 1.137 86 L CA 1.145 56.012 54.840 0.044 0.000 0.863 86 L CB -0.569 41.524 42.059 0.058 0.000 0.985 86 L HN 0.270 nan 8.230 nan 0.000 0.451 87 G N -0.251 108.570 108.800 0.034 0.000 2.155 87 G HA2 -0.306 3.656 3.960 0.003 0.000 0.257 87 G HA3 -0.306 3.656 3.960 0.003 0.000 0.257 87 G C 0.512 175.434 174.900 0.037 0.000 0.983 87 G CA 0.199 45.318 45.100 0.032 0.000 0.676 87 G HN 0.332 nan 8.290 nan 0.000 0.528 88 I N 0.682 121.276 120.570 0.040 0.000 2.598 88 I HA 0.084 4.256 4.170 0.003 0.000 0.284 88 I C 1.483 177.621 176.117 0.034 0.000 1.140 88 I CA 0.006 61.331 61.300 0.041 0.000 1.420 88 I CB 0.993 39.020 38.000 0.045 0.000 1.387 88 I HN 0.070 nan 8.210 nan 0.000 0.553 89 Q N 5.112 124.931 119.800 0.032 0.000 2.392 89 Q HA 0.211 4.553 4.340 0.003 0.000 0.219 89 Q C -0.039 175.982 176.000 0.036 0.000 0.895 89 Q CA 0.678 56.499 55.803 0.031 0.000 0.929 89 Q CB 0.648 29.402 28.738 0.027 0.000 1.077 89 Q HN 0.539 nan 8.270 nan 0.000 0.532 90 K N 1.096 121.512 120.400 0.028 0.000 2.664 90 K HA 0.309 4.631 4.320 0.003 0.000 0.234 90 K C -1.414 175.185 176.600 -0.003 0.000 0.980 90 K CA -0.483 55.818 56.287 0.023 0.000 0.996 90 K CB 1.437 33.938 32.500 0.001 0.000 1.190 90 K HN -0.076 nan 8.250 nan 0.000 0.479 91 L N 1.930 123.192 121.223 0.066 0.000 2.272 91 L HA 0.460 4.802 4.340 0.003 0.000 0.289 91 L C 0.183 177.069 176.870 0.026 0.000 1.032 91 L CA 0.100 54.984 54.840 0.073 0.000 0.810 91 L CB 1.277 43.472 42.059 0.227 0.000 1.205 91 L HN 0.594 nan 8.230 nan 0.000 0.422 92 G N 4.498 113.226 108.800 -0.119 0.000 2.442 92 G HA2 0.416 4.378 3.960 0.003 0.000 0.249 92 G HA3 0.416 4.378 3.960 0.003 0.000 0.249 92 G C -0.862 173.957 174.900 -0.135 0.000 1.263 92 G CA -0.269 44.707 45.100 -0.208 0.000 0.846 92 G HN 0.717 nan 8.290 nan 0.000 0.555 93 F N -1.166 118.548 119.950 -0.392 0.000 2.629 93 F HA 0.644 5.174 4.527 0.006 0.000 0.316 93 F C -0.272 175.387 175.800 -0.235 0.000 1.081 93 F CA -1.583 56.207 58.000 -0.350 0.000 0.954 93 F CB 1.504 40.126 39.000 -0.629 0.000 1.337 93 F HN 0.397 nan 8.300 nan 0.000 0.474 94 E N 1.898 122.080 120.200 -0.031 0.000 1.893 94 E HA 0.056 4.409 4.350 0.003 0.000 0.269 94 E C 0.404 176.994 176.600 -0.015 0.000 1.129 94 E CA -0.164 56.184 56.400 -0.087 0.000 0.904 94 E CB 0.924 30.619 29.700 -0.008 0.000 1.077 94 E HN 0.787 nan 8.360 nan 0.000 0.407 95 Q N 1.868 121.526 119.800 -0.237 0.000 2.291 95 Q HA -0.185 4.157 4.340 0.003 0.000 0.206 95 Q C 0.410 176.414 176.000 0.007 0.000 0.976 95 Q CA 1.209 56.972 55.803 -0.066 0.000 0.875 95 Q CB 0.162 28.743 28.738 -0.263 0.000 0.927 95 Q HN 0.299 nan 8.270 nan 0.000 0.450 96 D N 0.128 120.511 120.400 -0.030 0.000 2.355 96 D HA 0.006 4.648 4.640 0.003 0.000 0.218 96 D C 0.770 177.078 176.300 0.014 0.000 1.004 96 D CA 0.914 54.905 54.000 -0.015 0.000 0.880 96 D CB 0.525 41.305 40.800 -0.034 0.000 0.911 96 D HN 0.328 nan 8.370 nan 0.000 0.528 97 T N -0.052 114.525 114.554 0.039 0.000 3.058 97 T HA 0.104 4.456 4.350 0.003 0.000 0.247 97 T C 0.653 175.394 174.700 0.068 0.000 0.987 97 T CA -0.486 61.642 62.100 0.047 0.000 1.062 97 T CB 0.596 69.488 68.868 0.040 0.000 1.048 97 T HN -0.058 nan 8.240 nan 0.000 0.468 98 L N 4.613 125.901 121.223 0.108 0.000 2.584 98 L HA 0.206 4.548 4.340 0.003 0.000 0.272 98 L C 0.902 177.837 176.870 0.110 0.000 1.195 98 L CA 0.209 55.117 54.840 0.112 0.000 0.920 98 L CB 0.015 42.173 42.059 0.166 0.000 1.173 98 L HN 0.324 nan 8.230 nan 0.000 0.489 99 T N 1.641 116.250 114.554 0.091 0.000 2.860 99 T HA 0.026 4.378 4.350 0.003 0.000 0.299 99 T C 1.022 175.803 174.700 0.135 0.000 1.045 99 T CA 0.138 62.303 62.100 0.109 0.000 1.071 99 T CB 0.311 69.234 68.868 0.090 0.000 0.985 99 T HN 0.568 nan 8.240 nan 0.000 0.537 100 Y N 2.062 122.405 120.300 0.072 0.000 2.181 100 Y HA -0.150 4.402 4.550 0.003 0.000 0.288 100 Y C 2.838 178.828 175.900 0.150 0.000 1.146 100 Y CA 2.469 60.631 58.100 0.103 0.000 1.164 100 Y CB -0.782 37.711 38.460 0.055 0.000 0.982 100 Y HN 0.875 nan 8.280 nan 0.000 0.515 101 S N -1.612 114.149 115.700 0.102 0.000 2.370 101 S HA -0.270 4.202 4.470 0.003 0.000 0.226 101 S C 2.288 176.861 174.600 -0.045 0.000 1.033 101 S CA 1.624 59.837 58.200 0.021 0.000 1.011 101 S CB -1.196 62.042 63.200 0.064 0.000 0.852 101 S HN 0.465 nan 8.310 nan 0.000 0.457 102 S N 0.029 115.737 115.700 0.013 0.000 2.395 102 S HA -0.037 4.435 4.470 0.003 0.000 0.225 102 S C 1.613 176.265 174.600 0.087 0.000 1.027 102 S CA 0.676 58.919 58.200 0.071 0.000 0.965 102 S CB -0.758 62.512 63.200 0.116 0.000 0.812 102 S HN 0.672 nan 8.310 nan 0.000 0.482 103 Y N 2.206 122.417 120.300 -0.148 0.000 2.114 103 Y HA -0.157 4.395 4.550 0.004 0.000 0.282 103 Y C 2.476 178.215 175.900 -0.268 0.000 1.165 103 Y CA 2.172 60.130 58.100 -0.236 0.000 1.148 103 Y CB -0.817 37.427 38.460 -0.360 0.000 0.972 103 Y HN 0.275 nan 8.280 nan 0.000 0.504 104 S N 0.372 115.798 115.700 -0.457 0.000 2.368 104 S HA -0.155 4.317 4.470 0.003 0.000 0.224 104 S C 2.280 176.649 174.600 -0.385 0.000 1.029 104 S CA 0.979 58.888 58.200 -0.486 0.000 0.988 104 S CB -0.856 62.146 63.200 -0.330 0.000 0.838 104 S HN 0.668 nan 8.310 nan 0.000 0.462 105 A N 1.301 123.950 122.820 -0.285 0.000 1.883 105 A HA -0.193 4.129 4.320 0.003 0.000 0.217 105 A C 1.800 179.144 177.584 -0.400 0.000 1.186 105 A CA 1.967 53.834 52.037 -0.282 0.000 0.624 105 A CB -0.966 17.895 19.000 -0.232 0.000 0.822 105 A HN 0.568 nan 8.150 nan 0.000 0.444 106 H N -0.768 118.008 119.070 -0.489 0.000 2.326 106 H HA -0.056 4.504 4.556 0.006 0.000 0.301 106 H C 2.117 176.917 175.328 -0.881 0.000 1.081 106 H CA 1.851 57.482 56.048 -0.695 0.000 1.334 106 H CB -0.014 29.215 29.762 -0.888 0.000 1.385 106 H HN 0.511 nan 8.280 nan 0.000 0.504 107 K N 0.763 120.658 120.400 -0.843 0.000 2.063 107 K HA -0.244 4.078 4.320 0.003 0.000 0.208 107 K C 2.154 178.505 176.600 -0.415 0.000 1.048 107 K CA 1.831 57.694 56.287 -0.705 0.000 0.928 107 K CB 0.038 32.117 32.500 -0.702 0.000 0.713 107 K HN 0.323 nan 8.250 nan 0.000 0.442 108 E N -0.203 119.785 120.200 -0.355 0.000 2.077 108 E HA -0.189 4.163 4.350 0.003 0.000 0.193 108 E C 1.651 178.117 176.600 -0.224 0.000 0.989 108 E CA 1.331 57.587 56.400 -0.240 0.000 0.800 108 E CB -0.116 29.461 29.700 -0.206 0.000 0.746 108 E HN 0.422 nan 8.360 nan 0.000 0.452 109 A N 0.443 123.099 122.820 -0.274 0.000 1.930 109 A HA 0.104 4.426 4.320 0.003 0.000 0.215 109 A C 1.144 178.603 177.584 -0.208 0.000 1.176 109 A CA 0.416 52.310 52.037 -0.237 0.000 0.632 109 A CB -0.125 18.703 19.000 -0.286 0.000 0.819 109 A HN 0.239 nan 8.150 nan 0.000 0.445 110 I N -0.084 120.333 120.570 -0.254 0.000 2.396 110 I HA 0.143 4.315 4.170 0.003 0.000 0.292 110 I C 0.637 176.670 176.117 -0.141 0.000 0.999 110 I CA -0.355 60.826 61.300 -0.198 0.000 1.310 110 I CB 1.356 39.197 38.000 -0.266 0.000 1.404 110 I HN 0.079 nan 8.210 nan 0.000 0.496 111 D N 3.792 124.142 120.400 -0.083 0.000 2.249 111 D HA 0.069 4.711 4.640 0.003 0.000 0.205 111 D C 0.887 177.175 176.300 -0.021 0.000 0.962 111 D CA 0.462 54.432 54.000 -0.050 0.000 0.860 111 D CB 0.351 41.130 40.800 -0.035 0.000 0.955 111 D HN 0.623 nan 8.370 nan 0.000 0.505 112 A N 0.405 123.223 122.820 -0.004 0.000 2.310 112 A HA 0.163 4.485 4.320 0.003 0.000 0.260 112 A C 0.451 178.074 177.584 0.065 0.000 1.112 112 A CA -0.301 51.757 52.037 0.035 0.000 0.804 112 A CB 0.280 19.314 19.000 0.056 0.000 1.081 112 A HN 0.069 nan 8.150 nan 0.000 0.499 113 E N -0.654 119.598 120.200 0.086 0.000 2.392 113 E HA 0.175 4.527 4.350 0.003 0.000 0.264 113 E C -1.408 175.336 176.600 0.239 0.000 1.024 113 E CA 0.585 57.061 56.400 0.127 0.000 0.903 113 E CB 0.620 30.375 29.700 0.091 0.000 0.963 113 E HN 0.457 nan 8.360 nan 0.000 0.432 114 F N 4.337 124.335 119.950 0.080 0.000 2.434 114 F HA 0.273 4.803 4.527 0.005 0.000 0.355 114 F C -0.921 175.077 175.800 0.330 0.000 1.115 114 F CA -1.060 57.032 58.000 0.154 0.000 1.010 114 F CB 0.566 39.577 39.000 0.018 0.000 1.234 114 F HN 0.212 nan 8.300 nan 0.000 0.439 115 I N 7.725 128.347 120.570 0.087 0.000 2.378 115 I HA 0.344 4.516 4.170 0.003 0.000 0.291 115 I C -2.353 173.511 176.117 -0.422 0.000 0.992 115 I CA -3.368 57.907 61.300 -0.042 0.000 1.154 115 I CB 1.214 39.164 38.000 -0.082 0.000 1.315 115 I HN 0.341 nan 8.210 nan 0.000 0.448 116 P HA 0.240 nan 4.420 nan 0.000 0.271 116 P C -0.292 176.592 177.300 -0.693 0.000 1.216 116 P CA 0.073 62.483 63.100 -1.149 0.000 0.771 116 P CB 0.532 31.893 31.700 -0.565 0.000 0.864 117 T N -0.943 113.180 114.554 -0.719 0.000 2.896 117 T HA 0.689 5.041 4.350 0.003 0.000 0.297 117 T C -0.878 173.645 174.700 -0.295 0.000 1.108 117 T CA -0.859 61.009 62.100 -0.386 0.000 1.004 117 T CB 1.557 70.244 68.868 -0.301 0.000 1.159 117 T HN 0.244 nan 8.240 nan 0.000 0.499 118 S N -0.532 115.058 115.700 -0.182 0.000 2.548 118 S HA 0.657 5.129 4.470 0.003 0.000 0.276 118 S C 0.889 175.441 174.600 -0.080 0.000 1.129 118 S CA 0.520 58.646 58.200 -0.124 0.000 0.931 118 S CB 0.790 63.925 63.200 -0.109 0.000 1.068 118 S HN 2.415 nan 8.310 nan 0.000 0.480 119 G N 2.908 111.674 108.800 -0.057 0.000 2.175 119 G HA2 -0.204 3.759 3.960 0.003 0.000 0.244 119 G HA3 -0.204 3.759 3.960 0.003 0.000 0.244 119 G C 0.490 175.379 174.900 -0.018 0.000 0.982 119 G CA 0.428 45.507 45.100 -0.036 0.000 0.641 119 G HN 0.676 nan 8.290 nan 0.000 0.527 120 L N 0.375 121.593 121.223 -0.008 0.000 2.007 120 L HA 0.104 4.446 4.340 0.003 0.000 0.205 120 L C 3.009 179.907 176.870 0.046 0.000 1.073 120 L CA 2.203 57.064 54.840 0.034 0.000 0.744 120 L CB -0.760 41.338 42.059 0.064 0.000 0.898 120 L HN 0.190 nan 8.230 nan 0.000 0.435 121 V N -0.831 119.111 119.914 0.047 0.000 2.626 121 V HA -0.212 3.911 4.120 0.003 0.000 0.252 121 V C 2.368 178.422 176.094 -0.067 0.000 1.067 121 V CA 1.181 63.503 62.300 0.037 0.000 1.081 121 V CB -0.593 31.276 31.823 0.076 0.000 0.686 121 V HN 0.395 nan 8.190 nan 0.000 0.468 122 E N 0.492 120.658 120.200 -0.055 0.000 2.110 122 E HA -0.236 4.116 4.350 0.003 0.000 0.193 122 E C 2.149 178.707 176.600 -0.070 0.000 0.988 122 E CA 1.295 57.646 56.400 -0.081 0.000 0.804 122 E CB -0.356 29.314 29.700 -0.050 0.000 0.745 122 E HN 0.598 nan 8.360 nan 0.000 0.458 123 K N 0.176 120.556 120.400 -0.033 0.000 2.103 123 K HA -0.183 4.140 4.320 0.003 0.000 0.207 123 K C 1.581 178.174 176.600 -0.013 0.000 1.048 123 K CA 1.051 57.330 56.287 -0.014 0.000 0.930 123 K CB -0.038 32.467 32.500 0.008 0.000 0.716 123 K HN 0.021 nan 8.250 nan 0.000 0.444 124 L N 0.788 122.001 121.223 -0.018 0.000 2.095 124 L HA -0.007 4.336 4.340 0.003 0.000 0.204 124 L C 2.275 179.111 176.870 -0.056 0.000 1.080 124 L CA 1.491 56.351 54.840 0.033 0.000 0.759 124 L CB -0.365 41.794 42.059 0.167 0.000 0.914 124 L HN 0.069 nan 8.230 nan 0.000 0.439 125 R N -0.952 119.354 120.500 -0.324 0.000 2.189 125 R HA -0.124 4.219 4.340 0.003 0.000 0.223 125 R C 2.071 178.309 176.300 -0.103 0.000 1.092 125 R CA 0.571 56.432 56.100 -0.399 0.000 0.989 125 R CB -0.471 29.522 30.300 -0.512 0.000 0.876 125 R HN 0.162 nan 8.270 nan 0.000 0.457 126 L N 0.891 122.076 121.223 -0.064 0.000 2.081 126 L HA -0.109 4.233 4.340 0.003 0.000 0.212 126 L C 0.496 177.374 176.870 0.013 0.000 1.080 126 L CA 1.668 56.498 54.840 -0.016 0.000 0.754 126 L CB 0.023 42.075 42.059 -0.012 0.000 0.893 126 L HN 0.010 nan 8.230 nan 0.000 0.433 127 I N 0.880 121.468 120.570 0.029 0.000 2.312 127 I HA 0.196 4.368 4.170 0.003 0.000 0.290 127 I C 0.174 176.336 176.117 0.075 0.000 1.008 127 I CA -0.690 60.636 61.300 0.045 0.000 1.226 127 I CB 0.778 38.803 38.000 0.042 0.000 1.371 127 I HN -0.019 nan 8.210 nan 0.000 0.468 128 K N 4.176 124.614 120.400 0.064 0.000 2.249 128 K HA 0.287 4.609 4.320 0.003 0.000 0.280 128 K C 0.679 177.309 176.600 0.050 0.000 1.033 128 K CA -0.227 56.103 56.287 0.072 0.000 0.946 128 K CB 0.720 33.245 32.500 0.043 0.000 1.005 128 K HN 0.757 nan 8.250 nan 0.000 0.469 129 T N -1.105 113.482 114.554 0.055 0.000 2.754 129 T HA 0.102 4.454 4.350 0.003 0.000 0.286 129 T C 0.657 175.352 174.700 -0.009 0.000 0.997 129 T CA -0.547 61.569 62.100 0.026 0.000 0.982 129 T CB 0.613 69.497 68.868 0.027 0.000 1.027 129 T HN 0.417 nan 8.240 nan 0.000 0.529 130 D N 0.489 120.882 120.400 -0.012 0.000 2.144 130 D HA -0.049 4.593 4.640 0.003 0.000 0.199 130 D C 2.435 178.710 176.300 -0.041 0.000 0.984 130 D CA 1.272 55.259 54.000 -0.022 0.000 0.834 130 D CB -0.527 40.263 40.800 -0.016 0.000 0.955 130 D HN 0.580 nan 8.370 nan 0.000 0.465 131 S N 0.684 116.357 115.700 -0.046 0.000 2.368 131 S HA -0.154 4.318 4.470 0.003 0.000 0.225 131 S C 1.814 176.333 174.600 -0.134 0.000 1.030 131 S CA 0.922 59.081 58.200 -0.068 0.000 0.999 131 S CB -0.185 62.982 63.200 -0.055 0.000 0.844 131 S HN 0.387 nan 8.310 nan 0.000 0.459 132 E N 0.745 120.846 120.200 -0.166 0.000 2.106 132 E HA -0.066 4.286 4.350 0.003 0.000 0.192 132 E C 1.979 178.421 176.600 -0.264 0.000 0.984 132 E CA 0.895 57.085 56.400 -0.350 0.000 0.806 132 E CB -0.276 29.280 29.700 -0.241 0.000 0.750 132 E HN 0.480 nan 8.360 nan 0.000 0.458 133 I N 1.155 121.650 120.570 -0.125 0.000 2.179 133 I HA -0.298 3.874 4.170 0.003 0.000 0.242 133 I C 2.558 178.637 176.117 -0.063 0.000 1.088 133 I CA 1.140 62.396 61.300 -0.073 0.000 1.357 133 I CB -0.197 37.779 38.000 -0.039 0.000 1.051 133 I HN 0.017 nan 8.210 nan 0.000 0.409 134 K N 1.481 121.844 120.400 -0.060 0.000 2.044 134 K HA -0.199 4.123 4.320 0.003 0.000 0.210 134 K C 2.030 178.622 176.600 -0.014 0.000 1.049 134 K CA 1.729 57.996 56.287 -0.033 0.000 0.927 134 K CB -0.153 32.330 32.500 -0.028 0.000 0.713 134 K HN 0.229 nan 8.250 nan 0.000 0.443 135 I N 0.692 121.234 120.570 -0.048 0.000 2.226 135 I HA -0.289 3.883 4.170 0.003 0.000 0.245 135 I C 2.138 178.302 176.117 0.077 0.000 1.100 135 I CA 1.097 62.418 61.300 0.035 0.000 1.374 135 I CB -0.222 37.701 38.000 -0.129 0.000 1.057 135 I HN 0.182 nan 8.210 nan 0.000 0.413 136 L N 0.416 121.626 121.223 -0.021 0.000 2.083 136 L HA -0.207 4.135 4.340 0.003 0.000 0.209 136 L C 2.521 179.407 176.870 0.027 0.000 1.083 136 L CA 1.421 56.286 54.840 0.041 0.000 0.752 136 L CB -0.491 41.582 42.059 0.022 0.000 0.899 136 L HN 0.167 nan 8.230 nan 0.000 0.433 137 K N -0.012 120.388 120.400 0.000 0.000 2.097 137 K HA -0.188 4.134 4.320 0.003 0.000 0.206 137 K C 1.991 178.572 176.600 -0.031 0.000 1.049 137 K CA 1.423 57.703 56.287 -0.012 0.000 0.933 137 K CB -0.044 32.446 32.500 -0.016 0.000 0.717 137 K HN 0.379 nan 8.250 nan 0.000 0.442 138 E N 0.374 120.554 120.200 -0.034 0.000 2.047 138 E HA -0.169 4.183 4.350 0.003 0.000 0.191 138 E C 2.087 178.527 176.600 -0.266 0.000 0.987 138 E CA 1.021 57.325 56.400 -0.159 0.000 0.799 138 E CB -0.125 29.494 29.700 -0.135 0.000 0.752 138 E HN 0.319 nan 8.360 nan 0.000 0.449 139 A N 1.583 124.330 122.820 -0.122 0.000 1.940 139 A HA -0.136 4.186 4.320 0.003 0.000 0.219 139 A C 2.388 179.959 177.584 -0.022 0.000 1.176 139 A CA 1.735 53.741 52.037 -0.051 0.000 0.631 139 A CB -0.608 18.485 19.000 0.155 0.000 0.814 139 A HN 0.292 nan 8.150 nan 0.000 0.446 140 A N -1.049 121.764 122.820 -0.012 0.000 1.930 140 A HA -0.182 4.141 4.320 0.003 0.000 0.217 140 A C 2.174 179.751 177.584 -0.012 0.000 1.175 140 A CA 1.658 53.688 52.037 -0.012 0.000 0.627 140 A CB -0.547 18.442 19.000 -0.018 0.000 0.815 140 A HN 0.644 nan 8.150 nan 0.000 0.443 141 Q N -0.372 119.408 119.800 -0.034 0.000 2.096 141 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 141 Q C 1.952 177.953 176.000 0.001 0.000 0.982 141 Q CA 1.825 57.614 55.803 -0.023 0.000 0.850 141 Q CB -0.246 28.457 28.738 -0.057 0.000 0.901 141 Q HN 0.730 nan 8.270 nan 0.000 0.422 142 I N 0.338 120.879 120.570 -0.049 0.000 2.226 142 I HA -0.267 3.905 4.170 0.003 0.000 0.245 142 I C 2.401 178.600 176.117 0.136 0.000 1.100 142 I CA 0.931 62.228 61.300 -0.004 0.000 1.374 142 I CB -0.377 37.565 38.000 -0.098 0.000 1.057 142 I HN 0.247 nan 8.210 nan 0.000 0.413 143 A N 0.497 123.401 122.820 0.140 0.000 1.877 143 A HA -0.236 4.086 4.320 0.003 0.000 0.216 143 A C 1.998 179.761 177.584 0.298 0.000 1.186 143 A CA 1.965 54.160 52.037 0.263 0.000 0.620 143 A CB -0.615 18.422 19.000 0.062 0.000 0.822 143 A HN 0.326 nan 8.150 nan 0.000 0.443 144 D N 0.180 120.679 120.400 0.166 0.000 2.133 144 D HA -0.137 4.505 4.640 0.003 0.000 0.195 144 D C 2.219 178.676 176.300 0.261 0.000 0.997 144 D CA 1.649 55.764 54.000 0.192 0.000 0.840 144 D CB -0.429 40.432 40.800 0.103 0.000 0.947 144 D HN 0.434 nan 8.370 nan 0.000 0.452 145 A N 0.978 123.934 122.820 0.228 0.000 1.902 145 A HA -0.053 4.269 4.320 0.003 0.000 0.217 145 A C 2.327 180.048 177.584 0.229 0.000 1.181 145 A CA 2.233 54.422 52.037 0.254 0.000 0.623 145 A CB -0.626 18.557 19.000 0.305 0.000 0.818 145 A HN 0.249 nan 8.150 nan 0.000 0.443 146 A N -1.334 121.668 122.820 0.303 0.000 1.930 146 A HA 0.022 4.344 4.320 0.003 0.000 0.217 146 A C 1.999 179.633 177.584 0.084 0.000 1.175 146 A CA 1.498 53.619 52.037 0.141 0.000 0.627 146 A CB -0.647 18.495 19.000 0.238 0.000 0.815 146 A HN 0.652 nan 8.150 nan 0.000 0.443 147 F N 0.968 121.035 119.950 0.194 0.000 2.075 147 F HA -0.143 4.386 4.527 0.003 0.000 0.297 147 F C 2.172 177.993 175.800 0.035 0.000 1.113 147 F CA 2.199 60.310 58.000 0.185 0.000 1.218 147 F CB -0.514 38.642 39.000 0.260 0.000 0.984 147 F HN 0.353 nan 8.300 nan 0.000 0.472 148 E N -0.643 119.566 120.200 0.014 0.000 2.070 148 E HA -0.342 4.010 4.350 0.003 0.000 0.197 148 E C 2.237 178.692 176.600 -0.241 0.000 1.004 148 E CA 1.943 58.260 56.400 -0.137 0.000 0.805 148 E CB -0.568 29.142 29.700 0.018 0.000 0.744 148 E HN 0.637 nan 8.360 nan 0.000 0.451 149 H N -0.603 118.226 119.070 -0.400 0.000 2.319 149 H HA -0.140 4.418 4.556 0.004 0.000 0.297 149 H C 1.889 176.980 175.328 -0.395 0.000 1.097 149 H CA 2.049 57.752 56.048 -0.576 0.000 1.285 149 H CB -0.349 28.591 29.762 -1.369 0.000 1.368 149 H HN 0.311 nan 8.280 nan 0.000 0.495 150 I N 0.176 120.503 120.570 -0.404 0.000 2.614 150 I HA -0.155 4.017 4.170 0.003 0.000 0.258 150 I C 1.810 177.771 176.117 -0.260 0.000 1.189 150 I CA 0.762 61.874 61.300 -0.314 0.000 1.462 150 I CB -0.311 37.566 38.000 -0.204 0.000 1.092 150 I HN 0.351 nan 8.210 nan 0.000 0.442 151 L N -0.696 120.301 121.223 -0.378 0.000 2.187 151 L HA -0.211 4.131 4.340 0.003 0.000 0.213 151 L C 2.108 178.848 176.870 -0.218 0.000 1.100 151 L CA 1.153 55.801 54.840 -0.320 0.000 0.765 151 L CB -0.699 41.126 42.059 -0.391 0.000 0.904 151 L HN 0.127 nan 8.230 nan 0.000 0.437 152 S N -1.357 114.200 115.700 -0.237 0.000 2.593 152 S HA 0.036 4.508 4.470 0.003 0.000 0.217 152 S C 1.316 175.844 174.600 -0.119 0.000 0.966 152 S CA 0.065 58.158 58.200 -0.179 0.000 0.914 152 S CB 0.042 63.124 63.200 -0.196 0.000 0.776 152 S HN 0.351 nan 8.310 nan 0.000 0.523 153 F N 1.400 121.178 119.950 -0.287 0.000 2.559 153 F HA 0.462 4.991 4.527 0.004 0.000 0.286 153 F C 0.291 176.009 175.800 -0.137 0.000 1.108 153 F CA -0.257 57.616 58.000 -0.211 0.000 1.436 153 F CB 0.293 39.152 39.000 -0.235 0.000 1.130 153 F HN -0.050 nan 8.300 nan 0.000 0.584 154 I N 2.880 123.380 120.570 -0.115 0.000 2.396 154 I HA 0.255 4.427 4.170 0.003 0.000 0.289 154 I C -0.486 175.530 176.117 -0.169 0.000 1.056 154 I CA 0.295 61.514 61.300 -0.136 0.000 1.365 154 I CB 0.540 38.522 38.000 -0.030 0.000 1.407 154 I HN 0.089 nan 8.210 nan 0.000 0.509 155 R N 5.324 125.708 120.500 -0.193 0.000 2.752 155 R HA 0.512 4.854 4.340 0.003 0.000 0.271 155 R C -2.847 173.388 176.300 -0.110 0.000 1.026 155 R CA -2.002 54.014 56.100 -0.141 0.000 0.901 155 R CB 0.314 30.517 30.300 -0.161 0.000 1.243 155 R HN 0.188 nan 8.270 nan 0.000 0.463 156 P HA 0.042 nan 4.420 nan 0.000 0.266 156 P C 0.488 177.747 177.300 -0.068 0.000 1.195 156 P CA 1.199 64.266 63.100 -0.055 0.000 0.768 156 P CB 0.593 32.269 31.700 -0.040 0.000 0.838 157 G N 0.826 109.596 108.800 -0.051 0.000 2.258 157 G HA2 -0.224 3.739 3.960 0.003 0.000 0.233 157 G HA3 -0.224 3.739 3.960 0.003 0.000 0.233 157 G C 0.121 174.985 174.900 -0.061 0.000 1.006 157 G CA 0.009 45.078 45.100 -0.051 0.000 0.620 157 G HN 0.536 nan 8.290 nan 0.000 0.511 158 V N 2.453 122.310 119.914 -0.095 0.000 2.811 158 V HA 0.542 4.664 4.120 0.003 0.000 0.302 158 V C 1.176 177.260 176.094 -0.017 0.000 1.063 158 V CA 0.273 62.517 62.300 -0.093 0.000 1.088 158 V CB 1.415 33.109 31.823 -0.216 0.000 0.982 158 V HN 1.098 nan 8.190 nan 0.000 0.485 159 S N 2.160 117.874 115.700 0.024 0.000 2.687 159 S HA 0.358 4.830 4.470 0.003 0.000 0.283 159 S C 0.681 175.324 174.600 0.072 0.000 1.170 159 S CA -0.608 57.618 58.200 0.044 0.000 1.008 159 S CB 1.400 64.626 63.200 0.043 0.000 1.026 159 S HN 0.707 nan 8.310 nan 0.000 0.541 160 E N 0.435 120.676 120.200 0.069 0.000 2.077 160 E HA -0.087 4.265 4.350 0.003 0.000 0.193 160 E C 1.690 178.340 176.600 0.083 0.000 0.989 160 E CA 1.275 57.724 56.400 0.082 0.000 0.800 160 E CB -0.376 29.372 29.700 0.079 0.000 0.746 160 E HN 0.656 nan 8.360 nan 0.000 0.452 161 I N 1.280 121.892 120.570 0.071 0.000 2.286 161 I HA -0.273 3.899 4.170 0.003 0.000 0.248 161 I C 2.227 178.385 176.117 0.069 0.000 1.115 161 I CA 1.220 62.557 61.300 0.062 0.000 1.392 161 I CB -0.284 37.746 38.000 0.051 0.000 1.065 161 I HN 0.134 nan 8.210 nan 0.000 0.418 162 E N 0.319 120.580 120.200 0.101 0.000 2.085 162 E HA -0.203 4.149 4.350 0.003 0.000 0.194 162 E C 2.300 179.014 176.600 0.189 0.000 0.994 162 E CA 1.483 57.977 56.400 0.157 0.000 0.801 162 E CB -0.036 29.792 29.700 0.213 0.000 0.743 162 E HN 0.310 nan 8.360 nan 0.000 0.453 163 V N 0.515 120.563 119.914 0.224 0.000 2.358 163 V HA -0.243 3.879 4.120 0.003 0.000 0.246 163 V C 2.370 178.454 176.094 -0.017 0.000 1.047 163 V CA 1.811 64.210 62.300 0.165 0.000 1.035 163 V CB -0.420 31.515 31.823 0.186 0.000 0.658 163 V HN 0.248 nan 8.190 nan 0.000 0.452 164 S N 0.431 116.136 115.700 0.008 0.000 2.368 164 S HA -0.216 4.256 4.470 0.003 0.000 0.225 164 S C 1.939 176.513 174.600 -0.044 0.000 1.030 164 S CA 1.829 60.014 58.200 -0.025 0.000 0.999 164 S CB -0.439 62.768 63.200 0.012 0.000 0.844 164 S HN 0.652 nan 8.310 nan 0.000 0.459 165 N N 1.203 119.888 118.700 -0.025 0.000 2.120 165 N HA -0.099 4.643 4.740 0.003 0.000 0.188 165 N C 1.742 177.227 175.510 -0.041 0.000 1.024 165 N CA 1.409 54.447 53.050 -0.020 0.000 0.852 165 N CB -0.629 37.852 38.487 -0.009 0.000 1.003 165 N HN 0.530 nan 8.380 nan 0.000 0.424 166 E N 0.822 120.921 120.200 -0.167 0.000 2.152 166 E HA 0.033 4.385 4.350 0.003 0.000 0.192 166 E C 1.999 178.569 176.600 -0.051 0.000 0.983 166 E CA 0.539 56.806 56.400 -0.221 0.000 0.818 166 E CB -0.204 28.984 29.700 -0.852 0.000 0.758 166 E HN 0.290 nan 8.360 nan 0.000 0.467 167 L N 0.196 121.335 121.223 -0.141 0.000 2.056 167 L HA -0.137 4.205 4.340 0.003 0.000 0.207 167 L C 2.517 179.352 176.870 -0.058 0.000 1.078 167 L CA 1.539 56.270 54.840 -0.183 0.000 0.749 167 L CB -0.384 41.428 42.059 -0.413 0.000 0.901 167 L HN 0.186 nan 8.230 nan 0.000 0.433 168 E N 0.380 120.564 120.200 -0.026 0.000 2.058 168 E HA -0.294 4.058 4.350 0.003 0.000 0.194 168 E C 1.996 178.631 176.600 0.059 0.000 0.997 168 E CA 1.615 58.028 56.400 0.020 0.000 0.801 168 E CB -0.357 29.359 29.700 0.026 0.000 0.746 168 E HN 0.332 nan 8.360 nan 0.000 0.450 169 F N -0.131 119.793 119.950 -0.043 0.000 2.095 169 F HA -0.192 4.336 4.527 0.003 0.000 0.298 169 F C 1.985 177.755 175.800 -0.051 0.000 1.104 169 F CA 1.833 59.807 58.000 -0.044 0.000 1.232 169 F CB -0.644 38.325 39.000 -0.051 0.000 0.987 169 F HN 0.175 nan 8.300 nan 0.000 0.475 170 F N 0.384 120.132 119.950 -0.338 0.000 2.146 170 F HA -0.148 4.381 4.527 0.004 0.000 0.298 170 F C 2.284 177.879 175.800 -0.342 0.000 1.096 170 F CA 1.673 59.371 58.000 -0.503 0.000 1.275 170 F CB -0.311 38.440 39.000 -0.416 0.000 1.008 170 F HN -0.043 nan 8.300 nan 0.000 0.480 171 M N -0.469 119.104 119.600 -0.045 0.000 2.117 171 M HA -0.207 4.275 4.480 0.003 0.000 0.262 171 M C 2.264 178.476 176.300 -0.146 0.000 1.065 171 M CA 1.661 56.940 55.300 -0.037 0.000 1.114 171 M CB -0.432 32.213 32.600 0.075 0.000 1.361 171 M HN 0.039 nan 8.290 nan 0.000 0.408 172 R N 0.179 120.578 120.500 -0.169 0.000 2.073 172 R HA -0.169 4.173 4.340 0.003 0.000 0.234 172 R C 2.198 178.327 176.300 -0.286 0.000 1.134 172 R CA 1.439 57.440 56.100 -0.165 0.000 0.952 172 R CB -0.351 29.879 30.300 -0.117 0.000 0.850 172 R HN 0.129 nan 8.270 nan 0.000 0.433 173 K N 0.713 120.797 120.400 -0.526 0.000 2.160 173 K HA -0.166 4.156 4.320 0.003 0.000 0.206 173 K C 1.693 178.010 176.600 -0.472 0.000 1.047 173 K CA 1.438 57.368 56.287 -0.595 0.000 0.930 173 K CB 0.173 32.092 32.500 -0.968 0.000 0.720 173 K HN 0.079 nan 8.250 nan 0.000 0.450 174 Q N -1.242 118.274 119.800 -0.474 0.000 2.403 174 Q HA 0.142 4.484 4.340 0.003 0.000 0.203 174 Q C 0.855 176.749 176.000 -0.177 0.000 0.932 174 Q CA 0.930 56.532 55.803 -0.334 0.000 0.945 174 Q CB 1.113 29.663 28.738 -0.312 0.000 1.045 174 Q HN 0.581 nan 8.270 nan 0.000 0.511 175 G N 0.226 108.953 108.800 -0.122 0.000 2.184 175 G HA2 -0.201 3.761 3.960 0.003 0.000 0.206 175 G HA3 -0.201 3.761 3.960 0.003 0.000 0.206 175 G C 0.310 175.296 174.900 0.143 0.000 0.995 175 G CA -0.120 44.990 45.100 0.016 0.000 0.651 175 G HN 0.527 nan 8.290 nan 0.000 0.511 176 A N 0.373 123.244 122.820 0.084 0.000 2.462 176 A HA 0.636 4.958 4.320 0.003 0.000 0.243 176 A C 1.631 179.278 177.584 0.106 0.000 1.076 176 A CA 1.462 53.598 52.037 0.165 0.000 0.773 176 A CB 0.266 19.337 19.000 0.118 0.000 1.010 176 A HN 0.673 nan 8.150 nan 0.000 0.493 177 T N 1.034 115.649 114.554 0.102 0.000 2.720 177 T HA 0.020 4.372 4.350 0.003 0.000 0.268 177 T C 0.889 175.670 174.700 0.136 0.000 1.037 177 T CA 1.833 63.987 62.100 0.090 0.000 1.144 177 T CB -0.417 68.495 68.868 0.074 0.000 0.864 177 T HN 1.499 nan 8.240 nan 0.000 0.444 178 S N -0.457 115.357 115.700 0.190 0.000 2.660 178 S HA 0.406 4.878 4.470 0.003 0.000 0.264 178 S C -0.625 174.075 174.600 0.168 0.000 1.131 178 S CA -0.679 57.612 58.200 0.152 0.000 0.846 178 S CB 0.823 64.115 63.200 0.152 0.000 1.151 178 S HN 0.379 nan 8.310 nan 0.000 0.486 179 S N 0.832 116.587 115.700 0.091 0.000 2.584 179 S HA 0.420 4.892 4.470 0.003 0.000 0.270 179 S C 1.099 175.730 174.600 0.052 0.000 1.346 179 S CA 0.070 58.298 58.200 0.046 0.000 1.018 179 S CB 0.639 63.800 63.200 -0.065 0.000 0.899 179 S HN 1.800 nan 8.310 nan 0.000 0.542 180 S N -0.149 115.573 115.700 0.037 0.000 2.556 180 S HA 0.374 4.847 4.470 0.003 0.000 0.216 180 S C 0.046 174.783 174.600 0.229 0.000 0.970 180 S CA -0.591 57.695 58.200 0.143 0.000 0.912 180 S CB -0.989 62.396 63.200 0.310 0.000 0.790 180 S HN 1.020 nan 8.310 nan 0.000 0.504 181 F N -1.718 118.261 119.950 0.047 0.000 2.858 181 F HA 0.574 5.103 4.527 0.003 0.000 0.319 181 F C -1.494 174.344 175.800 0.064 0.000 1.166 181 F CA -1.554 56.466 58.000 0.034 0.000 0.899 181 F CB 0.000 39.026 39.000 0.044 0.000 1.332 181 F HN -0.180 nan 8.300 nan 0.000 0.461 182 D N 2.118 122.653 120.400 0.224 0.000 2.389 182 D HA 0.200 4.843 4.640 0.003 0.000 0.263 182 D C 0.194 176.567 176.300 0.121 0.000 1.255 182 D CA 0.397 54.470 54.000 0.122 0.000 0.914 182 D CB 0.258 41.147 40.800 0.148 0.000 1.116 182 D HN 0.593 nan 8.370 nan 0.000 0.502 183 I N 4.139 124.690 120.570 -0.031 0.000 2.710 183 I HA -0.044 4.128 4.170 0.003 0.000 0.286 183 I C 0.760 176.962 176.117 0.142 0.000 1.181 183 I CA 0.070 61.359 61.300 -0.018 0.000 1.430 183 I CB 0.547 38.527 38.000 -0.034 0.000 1.367 183 I HN 0.280 nan 8.210 nan 0.000 0.577 184 I N 6.933 127.647 120.570 0.240 0.000 2.304 184 I HA 0.225 4.397 4.170 0.003 0.000 0.291 184 I C -0.565 175.670 176.117 0.198 0.000 1.018 184 I CA -0.314 61.121 61.300 0.225 0.000 1.260 184 I CB 1.136 39.288 38.000 0.254 0.000 1.390 184 I HN 0.182 nan 8.210 nan 0.000 0.475 185 V N 6.352 126.357 119.914 0.153 0.000 2.409 185 V HA 0.665 4.787 4.120 0.003 0.000 0.290 185 V C -0.139 176.033 176.094 0.131 0.000 1.017 185 V CA -0.478 61.908 62.300 0.143 0.000 0.841 185 V CB 1.480 33.372 31.823 0.114 0.000 1.003 185 V HN 0.789 nan 8.190 nan 0.000 0.426 186 A N 3.812 126.717 122.820 0.142 0.000 2.410 186 A HA 0.827 5.149 4.320 0.003 0.000 0.289 186 A C -0.085 177.586 177.584 0.146 0.000 1.200 186 A CA -0.370 51.748 52.037 0.136 0.000 0.751 186 A CB 1.318 20.403 19.000 0.142 0.000 1.161 186 A HN 0.926 nan 8.150 nan 0.000 0.459 187 S N 1.774 117.550 115.700 0.126 0.000 2.532 187 S HA 0.884 5.356 4.470 0.003 0.000 0.301 187 S C 0.736 175.406 174.600 0.116 0.000 1.083 187 S CA 0.133 58.410 58.200 0.128 0.000 1.025 187 S CB 1.360 64.621 63.200 0.102 0.000 1.056 187 S HN 2.578 nan 8.310 nan 0.000 0.494 188 G N 1.722 110.596 108.800 0.124 0.000 2.574 188 G HA2 -0.285 3.677 3.960 0.003 0.000 0.286 188 G HA3 -0.285 3.677 3.960 0.003 0.000 0.286 188 G C 0.622 175.571 174.900 0.082 0.000 1.212 188 G CA 0.298 45.450 45.100 0.087 0.000 0.979 188 G HN 1.005 nan 8.290 nan 0.000 0.557 189 L N 0.772 122.032 121.223 0.060 0.000 2.187 189 L HA -0.063 4.279 4.340 0.003 0.000 0.213 189 L C 3.155 180.075 176.870 0.084 0.000 1.100 189 L CA 1.802 56.678 54.840 0.060 0.000 0.765 189 L CB -0.413 41.673 42.059 0.046 0.000 0.904 189 L HN 0.497 nan 8.230 nan 0.000 0.437 190 R N -0.262 120.292 120.500 0.090 0.000 2.241 190 R HA -0.108 4.234 4.340 0.003 0.000 0.224 190 R C 2.394 178.773 176.300 0.131 0.000 1.101 190 R CA 1.288 57.449 56.100 0.101 0.000 0.995 190 R CB -0.351 30.005 30.300 0.094 0.000 0.870 190 R HN 0.445 nan 8.270 nan 0.000 0.463 191 S N 0.402 116.194 115.700 0.155 0.000 2.507 191 S HA -0.019 4.453 4.470 0.003 0.000 0.235 191 S C 1.934 176.692 174.600 0.265 0.000 0.988 191 S CA 0.763 59.089 58.200 0.211 0.000 0.944 191 S CB 0.155 63.502 63.200 0.245 0.000 0.762 191 S HN 0.330 nan 8.310 nan 0.000 0.526 192 A N 0.895 123.841 122.820 0.210 0.000 2.206 192 A HA 0.413 4.735 4.320 0.003 0.000 0.211 192 A C 0.826 178.521 177.584 0.185 0.000 1.158 192 A CA 0.089 52.276 52.037 0.249 0.000 0.761 192 A CB -0.422 18.674 19.000 0.161 0.000 0.801 192 A HN 0.604 nan 8.150 nan 0.000 0.473 193 L N 0.173 121.463 121.223 0.111 0.000 2.270 193 L HA 0.260 4.602 4.340 0.003 0.000 0.286 193 L C -1.792 175.004 176.870 -0.124 0.000 1.059 193 L CA -1.873 52.975 54.840 0.015 0.000 0.839 193 L CB 1.150 43.248 42.059 0.066 0.000 1.221 193 L HN 0.013 nan 8.230 nan 0.000 0.431 194 P HA -0.180 nan 4.420 nan 0.000 0.218 194 P C 0.611 177.586 177.300 -0.542 0.000 1.146 194 P CA 1.440 64.123 63.100 -0.694 0.000 0.813 194 P CB 0.071 31.219 31.700 -0.920 0.000 0.778 195 H N -1.668 117.352 119.070 -0.083 0.000 2.490 195 H HA 0.340 4.898 4.556 0.004 0.000 0.285 195 H C 0.851 176.196 175.328 0.028 0.000 1.127 195 H CA -0.216 55.819 56.048 -0.021 0.000 0.993 195 H CB -0.181 29.565 29.762 -0.027 0.000 1.653 195 H HN 0.019 nan 8.280 nan 0.000 0.557 196 G N 2.208 111.071 108.800 0.105 0.000 2.985 196 G HA2 0.261 4.223 3.960 0.003 0.000 0.282 196 G HA3 0.261 4.223 3.960 0.003 0.000 0.282 196 G C 0.760 175.736 174.900 0.127 0.000 0.791 196 G CA -0.332 44.835 45.100 0.113 0.000 1.934 196 G HN 0.230 nan 8.290 nan 0.000 0.563 197 V N 0.599 120.592 119.914 0.132 0.000 2.788 197 V HA 0.520 4.642 4.120 0.003 0.000 0.307 197 V C 0.981 177.140 176.094 0.107 0.000 1.069 197 V CA -0.864 61.516 62.300 0.132 0.000 1.173 197 V CB -0.119 31.778 31.823 0.123 0.000 0.925 197 V HN 0.896 nan 8.190 nan 0.000 0.492 198 A N 4.540 127.422 122.820 0.103 0.000 2.584 198 A HA 0.462 4.784 4.320 0.003 0.000 0.239 198 A C 0.857 178.485 177.584 0.074 0.000 1.043 198 A CA 0.697 52.786 52.037 0.087 0.000 0.756 198 A CB -0.626 18.420 19.000 0.076 0.000 0.963 198 A HN 2.074 nan 8.150 nan 0.000 0.511 199 S N 1.071 116.813 115.700 0.070 0.000 2.841 199 S HA 0.477 4.949 4.470 0.003 0.000 0.318 199 S C 0.459 175.091 174.600 0.053 0.000 1.127 199 S CA -0.271 57.965 58.200 0.059 0.000 0.883 199 S CB 0.871 64.106 63.200 0.058 0.000 1.271 199 S HN 0.639 nan 8.310 nan 0.000 0.567 200 E N 0.244 120.470 120.200 0.045 0.000 2.478 200 E HA 0.001 4.353 4.350 0.003 0.000 0.198 200 E C 0.317 176.939 176.600 0.038 0.000 1.046 200 E CA 0.128 56.551 56.400 0.039 0.000 0.870 200 E CB -0.060 29.659 29.700 0.032 0.000 0.818 200 E HN 0.463 nan 8.360 nan 0.000 0.527 201 K N 1.856 122.281 120.400 0.042 0.000 2.511 201 K HA -0.004 4.318 4.320 0.003 0.000 0.280 201 K C -0.442 176.181 176.600 0.037 0.000 1.008 201 K CA -0.078 56.233 56.287 0.040 0.000 1.050 201 K CB 0.630 33.159 32.500 0.048 0.000 0.889 201 K HN -0.202 nan 8.250 nan 0.000 0.484 202 V N 6.623 126.553 119.914 0.028 0.000 2.498 202 V HA 0.148 4.271 4.120 0.003 0.000 0.279 202 V C 0.611 176.718 176.094 0.021 0.000 1.048 202 V CA -0.500 61.811 62.300 0.019 0.000 0.967 202 V CB 1.030 32.858 31.823 0.009 0.000 0.988 202 V HN 0.671 nan 8.190 nan 0.000 0.473 203 I N 5.211 125.791 120.570 0.017 0.000 2.556 203 I HA 0.207 4.379 4.170 0.003 0.000 0.284 203 I C 0.516 176.637 176.117 0.008 0.000 1.114 203 I CA 0.323 61.636 61.300 0.021 0.000 1.418 203 I CB 0.384 38.393 38.000 0.016 0.000 1.394 203 I HN 0.701 nan 8.210 nan 0.000 0.552 204 E N 3.743 123.954 120.200 0.018 0.000 2.320 204 E HA 0.389 4.741 4.350 0.003 0.000 0.264 204 E C -0.803 175.806 176.600 0.015 0.000 0.923 204 E CA -0.942 55.464 56.400 0.010 0.000 0.796 204 E CB 1.488 31.195 29.700 0.012 0.000 1.262 204 E HN 0.440 nan 8.360 nan 0.000 0.428 205 T N 0.519 115.076 114.554 0.006 0.000 2.932 205 T HA 0.258 4.610 4.350 0.003 0.000 0.312 205 T C 1.204 175.914 174.700 0.017 0.000 1.071 205 T CA 0.929 63.034 62.100 0.008 0.000 1.128 205 T CB 0.446 69.313 68.868 -0.002 0.000 0.984 205 T HN 0.878 nan 8.240 nan 0.000 0.549 206 G N 2.173 110.989 108.800 0.026 0.000 2.245 206 G HA2 -0.240 3.723 3.960 0.003 0.000 0.264 206 G HA3 -0.240 3.723 3.960 0.003 0.000 0.264 206 G C -0.073 174.861 174.900 0.057 0.000 0.985 206 G CA 0.018 45.136 45.100 0.028 0.000 0.625 206 G HN 0.729 nan 8.290 nan 0.000 0.536 207 D N 0.652 121.099 120.400 0.080 0.000 2.425 207 D HA 0.426 5.068 4.640 0.003 0.000 0.247 207 D C 0.561 177.023 176.300 0.271 0.000 1.147 207 D CA -0.098 53.978 54.000 0.127 0.000 0.879 207 D CB 0.197 41.058 40.800 0.103 0.000 1.179 207 D HN -0.008 nan 8.370 nan 0.000 0.456 208 F N 1.466 121.438 119.950 0.037 0.000 2.429 208 F HA 0.191 4.720 4.527 0.003 0.000 0.348 208 F C 0.533 176.379 175.800 0.077 0.000 1.109 208 F CA -0.865 57.171 58.000 0.060 0.000 1.232 208 F CB 0.804 39.847 39.000 0.073 0.000 1.157 208 F HN -0.056 nan 8.300 nan 0.000 0.564 209 V N 3.144 123.169 119.914 0.185 0.000 2.409 209 V HA 0.245 4.367 4.120 0.003 0.000 0.290 209 V C -0.184 175.991 176.094 0.135 0.000 1.017 209 V CA -0.853 61.535 62.300 0.147 0.000 0.841 209 V CB 1.395 33.287 31.823 0.115 0.000 1.003 209 V HN 0.715 nan 8.190 nan 0.000 0.426 210 T N 6.898 121.551 114.554 0.164 0.000 2.749 210 T HA 0.558 4.910 4.350 0.003 0.000 0.295 210 T C -0.124 174.696 174.700 0.199 0.000 0.936 210 T CA 0.021 62.222 62.100 0.168 0.000 1.060 210 T CB 0.305 69.283 68.868 0.183 0.000 0.904 210 T HN 0.388 nan 8.240 nan 0.000 0.500 211 L N 4.188 125.556 121.223 0.242 0.000 2.294 211 L HA 0.490 4.832 4.340 0.003 0.000 0.283 211 L C -0.117 176.994 176.870 0.401 0.000 1.015 211 L CA -0.702 54.351 54.840 0.355 0.000 0.831 211 L CB 0.982 43.316 42.059 0.457 0.000 1.217 211 L HN 0.504 nan 8.230 nan 0.000 0.420 212 D N 4.875 125.524 120.400 0.414 0.000 2.505 212 D HA 0.563 5.205 4.640 0.003 0.000 0.250 212 D C -1.087 175.515 176.300 0.503 0.000 1.164 212 D CA -0.109 54.100 54.000 0.349 0.000 0.870 212 D CB 1.195 42.171 40.800 0.292 0.000 1.160 212 D HN 0.225 nan 8.370 nan 0.000 0.549 213 F N 0.935 121.032 119.950 0.246 0.000 2.773 213 F HA 0.847 5.375 4.527 0.003 0.000 0.314 213 F C -0.627 175.205 175.800 0.053 0.000 1.160 213 F CA -0.802 57.144 58.000 -0.090 0.000 0.920 213 F CB 1.100 40.049 39.000 -0.086 0.000 1.323 213 F HN 0.354 nan 8.300 nan 0.000 0.457 214 G N -0.296 108.511 108.800 0.011 0.000 2.608 214 G HA2 0.762 4.724 3.960 0.003 0.000 0.291 214 G HA3 0.762 4.724 3.960 0.003 0.000 0.291 214 G C -2.347 172.657 174.900 0.174 0.000 1.425 214 G CA -0.506 44.656 45.100 0.102 0.000 0.787 214 G HN 1.294 nan 8.290 nan 0.000 0.484 215 A N -0.537 122.400 122.820 0.195 0.000 2.304 215 A HA 0.659 4.981 4.320 0.003 0.000 0.323 215 A C -1.523 176.243 177.584 0.303 0.000 1.195 215 A CA -0.573 51.593 52.037 0.215 0.000 0.826 215 A CB 1.195 20.289 19.000 0.156 0.000 1.184 215 A HN 1.192 nan 8.150 nan 0.000 0.496 216 Y N 2.670 123.064 120.300 0.157 0.000 2.434 216 Y HA 0.517 5.069 4.550 0.003 0.000 0.341 216 Y C -1.376 174.655 175.900 0.218 0.000 0.965 216 Y CA -1.159 57.041 58.100 0.165 0.000 1.205 216 Y CB 0.482 39.011 38.460 0.114 0.000 1.121 216 Y HN 0.579 nan 8.280 nan 0.000 0.507 217 Y N 5.880 126.095 120.300 -0.141 0.000 2.346 217 Y HA 0.310 4.862 4.550 0.004 0.000 0.332 217 Y C 0.089 175.907 175.900 -0.137 0.000 0.985 217 Y CA -1.397 56.626 58.100 -0.128 0.000 1.112 217 Y CB 1.004 39.459 38.460 -0.008 0.000 1.170 217 Y HN 0.662 nan 8.280 nan 0.000 0.447 218 K N 4.720 124.727 120.400 -0.655 0.000 3.078 218 K HA -0.273 4.050 4.320 0.003 0.000 0.261 218 K C 0.894 177.364 176.600 -0.215 0.000 0.947 218 K CA 1.132 57.136 56.287 -0.471 0.000 0.702 218 K CB -1.700 30.487 32.500 -0.522 0.000 1.318 218 K HN 1.311 nan 8.250 nan 0.000 0.473 219 G N -1.488 107.023 108.800 -0.482 0.000 2.179 219 G HA2 -0.345 3.618 3.960 0.003 0.000 0.260 219 G HA3 -0.345 3.618 3.960 0.003 0.000 0.260 219 G C -0.199 174.492 174.900 -0.349 0.000 0.977 219 G CA 0.602 45.451 45.100 -0.418 0.000 0.641 219 G HN 0.360 nan 8.290 nan 0.000 0.533 220 Y N -0.579 119.690 120.300 -0.052 0.000 2.549 220 Y HA 0.668 5.221 4.550 0.004 0.000 0.339 220 Y C 0.690 176.734 175.900 0.239 0.000 1.053 220 Y CA -1.025 57.157 58.100 0.137 0.000 1.105 220 Y CB 1.763 40.286 38.460 0.106 0.000 1.258 220 Y HN 0.206 nan 8.280 nan 0.000 0.478 221 C N 2.050 121.581 119.300 0.386 0.000 2.351 221 C HA 0.683 5.145 4.460 0.003 0.000 0.326 221 C C 0.117 175.260 174.990 0.255 0.000 1.272 221 C CA -0.927 58.295 59.018 0.340 0.000 1.650 221 C CB -0.082 27.825 27.740 0.277 0.000 2.257 221 C HN 0.866 nan 8.230 nan 0.000 0.505 222 S N 1.242 117.077 115.700 0.225 0.000 2.722 222 S HA 0.795 5.267 4.470 0.003 0.000 0.292 222 S C -1.283 173.411 174.600 0.156 0.000 1.135 222 S CA -0.370 57.916 58.200 0.142 0.000 1.003 222 S CB 1.675 64.929 63.200 0.090 0.000 1.067 222 S HN 0.746 nan 8.310 nan 0.000 0.546 223 D N 0.120 120.563 120.400 0.070 0.000 2.354 223 D HA 0.364 5.006 4.640 0.003 0.000 0.230 223 D C -1.543 174.711 176.300 -0.077 0.000 1.361 223 D CA -0.240 53.812 54.000 0.086 0.000 0.992 223 D CB 0.854 41.709 40.800 0.092 0.000 1.409 223 D HN 0.710 nan 8.370 nan 0.000 0.573 224 I N 2.052 122.484 120.570 -0.230 0.000 2.530 224 I HA 0.611 4.783 4.170 0.003 0.000 0.297 224 I C -0.972 174.954 176.117 -0.319 0.000 1.011 224 I CA -0.238 60.862 61.300 -0.333 0.000 1.107 224 I CB 1.958 39.680 38.000 -0.462 0.000 1.285 224 I HN 0.209 nan 8.210 nan 0.000 0.436 225 T N 6.263 120.691 114.554 -0.210 0.000 2.886 225 T HA 0.619 4.971 4.350 0.003 0.000 0.292 225 T C -0.840 173.769 174.700 -0.152 0.000 1.012 225 T CA -0.761 61.270 62.100 -0.115 0.000 0.982 225 T CB 1.412 70.263 68.868 -0.030 0.000 1.018 225 T HN 0.433 nan 8.240 nan 0.000 0.451 226 R N 1.494 121.940 120.500 -0.090 0.000 2.673 226 R HA 0.598 4.940 4.340 0.003 0.000 0.281 226 R C -1.073 175.269 176.300 0.070 0.000 0.991 226 R CA -0.747 55.291 56.100 -0.104 0.000 0.896 226 R CB 2.079 32.147 30.300 -0.387 0.000 1.201 226 R HN 0.576 nan 8.270 nan 0.000 0.457 227 T N 3.665 118.262 114.554 0.071 0.000 2.770 227 T HA 0.472 4.824 4.350 0.003 0.000 0.283 227 T C 0.346 175.043 174.700 -0.006 0.000 0.988 227 T CA -0.577 61.552 62.100 0.048 0.000 0.957 227 T CB 0.514 69.376 68.868 -0.010 0.000 0.930 227 T HN 0.475 nan 8.240 nan 0.000 0.443 228 I N 0.945 121.493 120.570 -0.037 0.000 2.947 228 I HA 0.972 5.145 4.170 0.003 0.000 0.314 228 I C -0.225 175.768 176.117 -0.205 0.000 1.028 228 I CA -1.642 59.600 61.300 -0.097 0.000 1.077 228 I CB 0.985 39.002 38.000 0.029 0.000 1.274 228 I HN 0.580 nan 8.210 nan 0.000 0.485 229 A N 2.787 125.520 122.820 -0.145 0.000 2.350 229 A HA 0.810 5.132 4.320 0.003 0.000 0.324 229 A C -0.932 176.674 177.584 0.036 0.000 1.118 229 A CA -0.678 51.375 52.037 0.027 0.000 0.783 229 A CB 1.340 20.408 19.000 0.113 0.000 1.236 229 A HN 0.669 nan 8.150 nan 0.000 0.457 230 V N 2.772 122.731 119.914 0.074 0.000 2.313 230 V HA 0.618 4.740 4.120 0.003 0.000 0.278 230 V C 0.972 177.084 176.094 0.031 0.000 1.017 230 V CA 0.724 63.042 62.300 0.030 0.000 0.823 230 V CB -0.114 31.724 31.823 0.024 0.000 1.010 230 V HN 2.029 nan 8.190 nan 0.000 0.443 231 G N 4.691 113.498 108.800 0.011 0.000 2.697 231 G HA2 -0.179 3.783 3.960 0.003 0.000 0.240 231 G HA3 -0.179 3.783 3.960 0.003 0.000 0.240 231 G C -0.246 174.670 174.900 0.027 0.000 1.346 231 G CA -0.574 44.532 45.100 0.010 0.000 0.887 231 G HN 0.629 nan 8.290 nan 0.000 0.569 232 E N 2.055 122.265 120.200 0.017 0.000 2.217 232 E HA 0.323 4.675 4.350 0.003 0.000 0.279 232 E C -1.437 175.178 176.600 0.024 0.000 1.068 232 E CA -0.873 55.539 56.400 0.019 0.000 0.882 232 E CB 1.072 30.774 29.700 0.003 0.000 1.039 232 E HN 0.413 nan 8.360 nan 0.000 0.418 233 P HA 0.089 nan 4.420 nan 0.000 0.282 233 P C -0.327 176.934 177.300 -0.066 0.000 1.259 233 P CA -0.564 62.535 63.100 -0.001 0.000 0.826 233 P CB 0.835 32.616 31.700 0.135 0.000 1.064 234 S N 0.428 116.045 115.700 -0.138 0.000 2.566 234 S HA -0.011 4.461 4.470 0.003 0.000 0.280 234 S C 0.887 175.427 174.600 -0.100 0.000 1.343 234 S CA -0.023 58.109 58.200 -0.114 0.000 1.036 234 S CB -0.037 63.086 63.200 -0.130 0.000 0.866 234 S HN 0.361 nan 8.310 nan 0.000 0.526 235 D N 1.476 121.842 120.400 -0.057 0.000 2.133 235 D HA -0.126 4.516 4.640 0.003 0.000 0.195 235 D C 1.758 178.034 176.300 -0.039 0.000 0.997 235 D CA 1.618 55.599 54.000 -0.032 0.000 0.840 235 D CB -0.239 40.552 40.800 -0.015 0.000 0.947 235 D HN 0.727 nan 8.370 nan 0.000 0.452 236 K N 0.823 121.186 120.400 -0.061 0.000 2.057 236 K HA -0.040 4.282 4.320 0.003 0.000 0.206 236 K C 2.176 178.704 176.600 -0.120 0.000 1.050 236 K CA 0.834 57.084 56.287 -0.062 0.000 0.935 236 K CB -0.578 31.886 32.500 -0.060 0.000 0.715 236 K HN 0.124 nan 8.250 nan 0.000 0.439 237 L N 0.550 121.636 121.223 -0.228 0.000 2.083 237 L HA -0.145 4.197 4.340 0.003 0.000 0.209 237 L C 2.390 179.178 176.870 -0.136 0.000 1.083 237 L CA 1.420 56.011 54.840 -0.415 0.000 0.752 237 L CB -0.347 41.096 42.059 -1.026 0.000 0.899 237 L HN 0.182 nan 8.230 nan 0.000 0.433 238 K N -0.253 120.125 120.400 -0.037 0.000 2.097 238 K HA -0.227 4.095 4.320 0.003 0.000 0.206 238 K C 2.029 178.702 176.600 0.122 0.000 1.049 238 K CA 1.284 57.645 56.287 0.123 0.000 0.933 238 K CB -0.085 32.450 32.500 0.058 0.000 0.717 238 K HN 0.327 nan 8.250 nan 0.000 0.442 239 E N 1.320 121.545 120.200 0.041 0.000 2.031 239 E HA -0.206 4.146 4.350 0.003 0.000 0.193 239 E C 2.081 178.667 176.600 -0.022 0.000 0.994 239 E CA 1.541 57.957 56.400 0.027 0.000 0.800 239 E CB -0.104 29.608 29.700 0.020 0.000 0.752 239 E HN 0.403 nan 8.360 nan 0.000 0.447 240 I N -1.584 118.924 120.570 -0.103 0.000 2.394 240 I HA -0.185 3.987 4.170 0.003 0.000 0.251 240 I C 2.434 178.499 176.117 -0.086 0.000 1.136 240 I CA 1.028 62.176 61.300 -0.254 0.000 1.425 240 I CB -0.681 37.086 38.000 -0.389 0.000 1.079 240 I HN 0.090 nan 8.210 nan 0.000 0.425 241 Y N 2.426 122.730 120.300 0.007 0.000 2.081 241 Y HA -0.332 4.220 4.550 0.003 0.000 0.280 241 Y C 2.587 178.477 175.900 -0.017 0.000 1.163 241 Y CA 2.386 60.508 58.100 0.038 0.000 1.135 241 Y CB -0.491 38.054 38.460 0.142 0.000 0.970 241 Y HN 0.252 nan 8.280 nan 0.000 0.498 242 N N -0.007 118.848 118.700 0.259 0.000 2.137 242 N HA -0.248 4.494 4.740 0.003 0.000 0.190 242 N C 1.779 177.333 175.510 0.074 0.000 1.017 242 N CA 1.692 54.841 53.050 0.166 0.000 0.859 242 N CB -0.251 38.322 38.487 0.143 0.000 1.002 242 N HN 0.410 nan 8.380 nan 0.000 0.428 243 I N 0.192 120.787 120.570 0.041 0.000 2.286 243 I HA -0.205 3.967 4.170 0.003 0.000 0.245 243 I C 2.163 178.289 176.117 0.014 0.000 1.104 243 I CA 0.578 61.946 61.300 0.114 0.000 1.397 243 I CB -0.074 37.912 38.000 -0.022 0.000 1.072 243 I HN -0.029 nan 8.210 nan 0.000 0.417 244 V N 0.698 120.507 119.914 -0.174 0.000 2.307 244 V HA -0.269 3.853 4.120 0.003 0.000 0.245 244 V C 2.387 178.314 176.094 -0.278 0.000 1.045 244 V CA 1.688 63.818 62.300 -0.284 0.000 1.024 244 V CB -0.564 31.012 31.823 -0.412 0.000 0.651 244 V HN 0.365 nan 8.190 nan 0.000 0.449 245 L N 0.746 121.784 121.223 -0.307 0.000 1.989 245 L HA -0.201 4.141 4.340 0.003 0.000 0.211 245 L C 2.449 179.206 176.870 -0.188 0.000 1.071 245 L CA 2.652 57.347 54.840 -0.241 0.000 0.749 245 L CB -0.859 41.121 42.059 -0.132 0.000 0.890 245 L HN 0.435 nan 8.230 nan 0.000 0.431 246 E N -0.101 119.987 120.200 -0.187 0.000 2.077 246 E HA -0.188 4.164 4.350 0.003 0.000 0.193 246 E C 2.065 178.403 176.600 -0.436 0.000 0.989 246 E CA 1.687 57.888 56.400 -0.332 0.000 0.800 246 E CB -0.498 28.924 29.700 -0.462 0.000 0.746 246 E HN 0.572 nan 8.360 nan 0.000 0.452 247 A N 0.703 123.323 122.820 -0.334 0.000 1.908 247 A HA -0.242 4.080 4.320 0.003 0.000 0.218 247 A C 2.273 179.766 177.584 -0.152 0.000 1.181 247 A CA 1.775 53.698 52.037 -0.190 0.000 0.627 247 A CB -0.739 18.250 19.000 -0.017 0.000 0.818 247 A HN 0.357 nan 8.150 nan 0.000 0.445 248 Q N -0.647 119.053 119.800 -0.167 0.000 2.084 248 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 248 Q C 1.968 177.896 176.000 -0.120 0.000 0.978 248 Q CA 1.199 56.920 55.803 -0.138 0.000 0.844 248 Q CB -0.238 28.403 28.738 -0.163 0.000 0.898 248 Q HN 0.513 nan 8.270 nan 0.000 0.426 249 L N 0.346 121.485 121.223 -0.140 0.000 2.093 249 L HA -0.127 4.215 4.340 0.003 0.000 0.208 249 L C 2.452 179.259 176.870 -0.106 0.000 1.085 249 L CA 1.455 56.226 54.840 -0.116 0.000 0.755 249 L CB -1.030 40.957 42.059 -0.120 0.000 0.904 249 L HN 0.215 nan 8.230 nan 0.000 0.435 250 R N -0.534 119.885 120.500 -0.134 0.000 2.096 250 R HA -0.124 4.218 4.340 0.003 0.000 0.235 250 R C 2.326 178.593 176.300 -0.055 0.000 1.127 250 R CA 1.203 57.243 56.100 -0.100 0.000 0.968 250 R CB -0.596 29.630 30.300 -0.123 0.000 0.861 250 R HN 0.449 nan 8.270 nan 0.000 0.440 251 G N 0.537 109.307 108.800 -0.050 0.000 2.433 251 G HA2 -0.231 3.731 3.960 0.003 0.000 0.216 251 G HA3 -0.231 3.731 3.960 0.003 0.000 0.216 251 G C 1.493 176.372 174.900 -0.034 0.000 1.186 251 G CA 1.166 46.251 45.100 -0.026 0.000 0.779 251 G HN 0.294 nan 8.290 nan 0.000 0.543 252 V N -0.399 119.486 119.914 -0.049 0.000 2.515 252 V HA -0.101 4.021 4.120 0.003 0.000 0.250 252 V C 2.252 178.322 176.094 -0.039 0.000 1.058 252 V CA 1.970 64.242 62.300 -0.046 0.000 1.064 252 V CB -0.654 31.136 31.823 -0.056 0.000 0.675 252 V HN 0.174 nan 8.190 nan 0.000 0.461 253 N N 1.760 120.435 118.700 -0.042 0.000 2.331 253 N HA 0.027 4.769 4.740 0.003 0.000 0.180 253 N C 1.747 177.242 175.510 -0.025 0.000 1.019 253 N CA 1.661 54.690 53.050 -0.035 0.000 0.881 253 N CB -0.301 38.161 38.487 -0.041 0.000 0.972 253 N HN 0.650 nan 8.380 nan 0.000 0.435 254 G N -0.319 108.468 108.800 -0.022 0.000 2.833 254 G HA2 0.201 4.163 3.960 0.003 0.000 0.210 254 G HA3 0.201 4.163 3.960 0.003 0.000 0.210 254 G C 0.503 175.398 174.900 -0.007 0.000 1.139 254 G CA -0.302 44.791 45.100 -0.012 0.000 0.771 254 G HN 0.129 nan 8.290 nan 0.000 0.535 255 I N 1.960 122.524 120.570 -0.011 0.000 2.598 255 I HA 0.228 4.400 4.170 0.003 0.000 0.284 255 I C 0.393 176.505 176.117 -0.009 0.000 1.140 255 I CA 0.394 61.689 61.300 -0.008 0.000 1.420 255 I CB 0.761 38.752 38.000 -0.014 0.000 1.387 255 I HN 0.244 nan 8.210 nan 0.000 0.553 256 K N 5.099 125.496 120.400 -0.005 0.000 2.578 256 K HA 0.770 5.092 4.320 0.003 0.000 0.287 256 K C -1.259 175.339 176.600 -0.002 0.000 1.010 256 K CA -1.099 55.185 56.287 -0.005 0.000 0.889 256 K CB 1.075 33.573 32.500 -0.004 0.000 1.514 256 K HN 0.403 nan 8.250 nan 0.000 0.424 257 A N 0.030 122.849 122.820 -0.002 0.000 2.498 257 A HA 0.460 4.782 4.320 0.003 0.000 0.239 257 A C 1.244 178.829 177.584 0.002 0.000 1.068 257 A CA 1.191 53.228 52.037 -0.000 0.000 0.766 257 A CB -1.007 17.993 19.000 0.000 0.000 1.003 257 A HN 1.551 nan 8.150 nan 0.000 0.497 258 G N 0.726 109.527 108.800 0.003 0.000 2.254 258 G HA2 -0.192 3.770 3.960 0.003 0.000 0.225 258 G HA3 -0.192 3.770 3.960 0.003 0.000 0.225 258 G C 0.222 175.125 174.900 0.006 0.000 1.003 258 G CA 0.135 45.238 45.100 0.004 0.000 0.622 258 G HN 0.844 nan 8.290 nan 0.000 0.507 259 L N 2.344 123.571 121.223 0.006 0.000 2.452 259 L HA 0.503 4.845 4.340 0.003 0.000 0.267 259 L C 1.621 178.498 176.870 0.010 0.000 1.188 259 L CA 0.105 54.950 54.840 0.010 0.000 0.821 259 L CB 0.619 42.684 42.059 0.011 0.000 1.102 259 L HN 0.439 nan 8.230 nan 0.000 0.470 260 T N -1.412 113.151 114.554 0.014 0.000 2.816 260 T HA 0.230 4.582 4.350 0.003 0.000 0.282 260 T C 1.264 175.974 174.700 0.017 0.000 0.993 260 T CA -0.231 61.878 62.100 0.015 0.000 0.994 260 T CB 1.416 70.295 68.868 0.018 0.000 1.025 260 T HN 0.691 nan 8.240 nan 0.000 0.529 261 G N -0.215 108.594 108.800 0.015 0.000 2.422 261 G HA2 -0.199 3.763 3.960 0.003 0.000 0.218 261 G HA3 -0.199 3.763 3.960 0.003 0.000 0.218 261 G C 1.565 176.482 174.900 0.028 0.000 1.146 261 G CA 0.667 45.776 45.100 0.015 0.000 0.769 261 G HN 0.834 nan 8.290 nan 0.000 0.547 262 R N 0.523 121.046 120.500 0.038 0.000 2.081 262 R HA -0.071 4.271 4.340 0.003 0.000 0.235 262 R C 2.408 178.744 176.300 0.060 0.000 1.131 262 R CA 1.727 57.866 56.100 0.064 0.000 0.960 262 R CB -0.291 30.053 30.300 0.073 0.000 0.856 262 R HN 0.457 nan 8.270 nan 0.000 0.436 263 E N -0.249 119.977 120.200 0.044 0.000 2.077 263 E HA -0.185 4.167 4.350 0.003 0.000 0.193 263 E C 1.918 178.543 176.600 0.042 0.000 0.989 263 E CA 1.273 57.696 56.400 0.039 0.000 0.800 263 E CB -0.083 29.633 29.700 0.028 0.000 0.746 263 E HN 0.488 nan 8.360 nan 0.000 0.452 264 A N 1.266 124.108 122.820 0.036 0.000 1.898 264 A HA -0.236 4.086 4.320 0.003 0.000 0.216 264 A C 1.878 179.495 177.584 0.056 0.000 1.181 264 A CA 1.851 53.909 52.037 0.034 0.000 0.620 264 A CB -0.554 18.458 19.000 0.020 0.000 0.819 264 A HN 0.294 nan 8.150 nan 0.000 0.442 265 D N -0.227 120.213 120.400 0.067 0.000 2.178 265 D HA -0.032 4.610 4.640 0.003 0.000 0.201 265 D C 1.865 178.239 176.300 0.124 0.000 0.980 265 D CA 1.402 55.462 54.000 0.100 0.000 0.842 265 D CB -0.132 40.717 40.800 0.082 0.000 0.948 265 D HN 0.345 nan 8.370 nan 0.000 0.472 266 A N -0.023 122.856 122.820 0.099 0.000 2.067 266 A HA -0.048 4.275 4.320 0.003 0.000 0.219 266 A C 2.258 179.904 177.584 0.102 0.000 1.158 266 A CA 0.673 52.769 52.037 0.098 0.000 0.661 266 A CB -0.707 18.334 19.000 0.069 0.000 0.801 266 A HN 0.386 nan 8.150 nan 0.000 0.452 267 L N -0.195 121.078 121.223 0.085 0.000 2.079 267 L HA -0.205 4.137 4.340 0.003 0.000 0.210 267 L C 3.043 179.969 176.870 0.094 0.000 1.081 267 L CA 1.988 56.870 54.840 0.070 0.000 0.752 267 L CB -0.699 41.383 42.059 0.039 0.000 0.896 267 L HN 0.695 nan 8.230 nan 0.000 0.433 268 T N -3.076 111.557 114.554 0.132 0.000 2.939 268 T HA -0.147 4.205 4.350 0.003 0.000 0.254 268 T C 2.017 176.877 174.700 0.266 0.000 1.041 268 T CA 0.422 62.618 62.100 0.160 0.000 1.142 268 T CB -0.165 68.793 68.868 0.149 0.000 0.874 268 T HN 0.174 nan 8.240 nan 0.000 0.452 269 R N 0.960 121.666 120.500 0.342 0.000 2.115 269 R HA -0.078 4.264 4.340 0.003 0.000 0.226 269 R C 1.735 178.168 176.300 0.222 0.000 1.100 269 R CA 1.504 57.828 56.100 0.373 0.000 0.980 269 R CB -0.394 30.051 30.300 0.242 0.000 0.875 269 R HN 0.332 nan 8.270 nan 0.000 0.445 270 D N -0.308 120.192 120.400 0.167 0.000 2.116 270 D HA -0.228 4.414 4.640 0.003 0.000 0.193 270 D C 1.465 177.853 176.300 0.146 0.000 0.998 270 D CA 1.338 55.414 54.000 0.126 0.000 0.836 270 D CB -0.346 40.523 40.800 0.114 0.000 0.951 270 D HN 0.277 nan 8.370 nan 0.000 0.449 271 Y N 0.734 121.071 120.300 0.062 0.000 2.184 271 Y HA -0.036 4.516 4.550 0.003 0.000 0.290 271 Y C 2.232 178.171 175.900 0.065 0.000 1.129 271 Y CA 1.020 59.148 58.100 0.046 0.000 1.144 271 Y CB -0.247 38.225 38.460 0.020 0.000 0.995 271 Y HN -0.085 nan 8.280 nan 0.000 0.513 272 I N -0.844 119.826 120.570 0.166 0.000 2.226 272 I HA -0.333 3.839 4.170 0.003 0.000 0.245 272 I C 2.146 178.333 176.117 0.118 0.000 1.100 272 I CA 1.826 63.198 61.300 0.120 0.000 1.374 272 I CB -0.589 37.489 38.000 0.130 0.000 1.057 272 I HN 0.197 nan 8.210 nan 0.000 0.413 273 T N -0.069 114.552 114.554 0.112 0.000 2.708 273 T HA -0.199 4.153 4.350 0.003 0.000 0.266 273 T C 1.785 176.479 174.700 -0.010 0.000 1.037 273 T CA 1.281 63.415 62.100 0.057 0.000 1.146 273 T CB -0.269 68.626 68.868 0.046 0.000 0.865 273 T HN 0.375 nan 8.240 nan 0.000 0.435 274 E N 0.582 120.755 120.200 -0.046 0.000 2.118 274 E HA -0.131 4.221 4.350 0.003 0.000 0.195 274 E C 1.966 178.493 176.600 -0.123 0.000 0.992 274 E CA 0.810 57.156 56.400 -0.091 0.000 0.804 274 E CB 0.039 29.660 29.700 -0.133 0.000 0.741 274 E HN 0.206 nan 8.360 nan 0.000 0.458 275 K N -0.745 119.562 120.400 -0.154 0.000 2.487 275 K HA 0.018 4.340 4.320 0.003 0.000 0.192 275 K C 1.037 177.622 176.600 -0.026 0.000 1.027 275 K CA 0.731 56.964 56.287 -0.090 0.000 1.054 275 K CB 0.857 33.286 32.500 -0.118 0.000 0.824 275 K HN 0.305 nan 8.250 nan 0.000 0.510 276 G N 0.693 109.447 108.800 -0.076 0.000 2.144 276 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 276 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 276 G C 0.192 174.905 174.900 -0.311 0.000 0.988 276 G CA -0.193 44.773 45.100 -0.224 0.000 0.659 276 G HN 0.345 nan 8.290 nan 0.000 0.522 277 Y N 0.562 120.905 120.300 0.071 0.000 2.681 277 Y HA 0.414 4.966 4.550 0.003 0.000 0.267 277 Y C 2.321 178.308 175.900 0.146 0.000 1.166 277 Y CA 0.255 58.468 58.100 0.189 0.000 1.209 277 Y CB 0.478 39.042 38.460 0.174 0.000 1.161 277 Y HN 0.201 nan 8.280 nan 0.000 0.534 278 G N 0.949 109.839 108.800 0.149 0.000 2.440 278 G HA2 -0.288 3.674 3.960 0.003 0.000 0.218 278 G HA3 -0.288 3.674 3.960 0.003 0.000 0.218 278 G C 1.616 176.549 174.900 0.057 0.000 1.154 278 G CA 1.246 46.417 45.100 0.118 0.000 0.767 278 G HN 0.510 nan 8.290 nan 0.000 0.552 279 E N -0.060 120.076 120.200 -0.107 0.000 2.333 279 E HA -0.165 4.187 4.350 0.003 0.000 0.198 279 E C 1.195 177.670 176.600 -0.207 0.000 1.007 279 E CA 0.823 57.075 56.400 -0.247 0.000 0.845 279 E CB -0.393 29.021 29.700 -0.475 0.000 0.766 279 E HN 0.585 nan 8.360 nan 0.000 0.507 280 Y N -0.580 119.839 120.300 0.197 0.000 2.458 280 Y HA 0.205 4.757 4.550 0.003 0.000 0.256 280 Y C 0.363 176.450 175.900 0.311 0.000 1.159 280 Y CA -0.595 57.647 58.100 0.236 0.000 1.261 280 Y CB 0.333 38.930 38.460 0.228 0.000 1.119 280 Y HN -0.023 nan 8.280 nan 0.000 0.524 281 F N 0.869 120.931 119.950 0.187 0.000 2.344 281 F HA 0.578 5.107 4.527 0.003 0.000 0.344 281 F C 1.007 176.843 175.800 0.060 0.000 1.140 281 F CA -2.025 56.022 58.000 0.077 0.000 1.256 281 F CB 0.059 39.072 39.000 0.022 0.000 1.573 281 F HN -0.004 nan 8.300 nan 0.000 0.547 282 G N 2.672 111.658 108.800 0.310 0.000 3.262 282 G HA2 0.121 4.083 3.960 0.003 0.000 0.228 282 G HA3 0.121 4.083 3.960 0.003 0.000 0.228 282 G C -0.026 174.968 174.900 0.156 0.000 1.197 282 G CA 0.200 45.408 45.100 0.181 0.000 0.819 282 G HN 0.688 nan 8.290 nan 0.000 0.531 283 H N -2.337 116.825 119.070 0.153 0.000 2.931 283 H HA 0.742 5.300 4.556 0.004 0.000 0.331 283 H C 0.145 175.426 175.328 -0.078 0.000 1.273 283 H CA -0.483 55.608 56.048 0.073 0.000 1.171 283 H CB 0.602 30.449 29.762 0.141 0.000 1.898 283 H HN 0.005 nan 8.280 nan 0.000 0.562 284 S N -0.873 114.934 115.700 0.178 0.000 2.634 284 S HA 0.116 4.588 4.470 0.003 0.000 0.261 284 S C 0.561 175.324 174.600 0.272 0.000 1.271 284 S CA 0.050 58.280 58.200 0.050 0.000 0.985 284 S CB 0.903 64.123 63.200 0.033 0.000 0.968 284 S HN 0.721 nan 8.310 nan 0.000 0.568 285 T N 0.932 115.598 114.554 0.186 0.000 3.023 285 T HA 0.413 4.765 4.350 0.003 0.000 0.266 285 T C 0.828 175.608 174.700 0.134 0.000 1.093 285 T CA 1.007 63.268 62.100 0.268 0.000 1.129 285 T CB -0.671 68.316 68.868 0.199 0.000 0.899 285 T HN 1.159 nan 8.240 nan 0.000 0.491 286 G N 0.032 108.865 108.800 0.054 0.000 2.317 286 G HA2 0.489 4.451 3.960 0.003 0.000 0.293 286 G HA3 0.489 4.451 3.960 0.003 0.000 0.293 286 G C -1.927 172.890 174.900 -0.139 0.000 1.287 286 G CA -0.669 44.360 45.100 -0.119 0.000 0.850 286 G HN 0.549 nan 8.290 nan 0.000 0.515 287 H N -2.381 116.575 119.070 -0.191 0.000 2.990 287 H HA 0.747 5.306 4.556 0.004 0.000 0.336 287 H C 0.354 175.540 175.328 -0.237 0.000 1.306 287 H CA -0.481 55.388 56.048 -0.298 0.000 1.118 287 H CB 0.804 30.099 29.762 -0.779 0.000 1.856 287 H HN 1.185 nan 8.280 nan 0.000 0.538 288 G N -0.060 108.744 108.800 0.007 0.000 2.594 288 G HA2 0.464 4.427 3.960 0.003 0.000 0.243 288 G HA3 0.464 4.427 3.960 0.003 0.000 0.243 288 G C -0.231 174.733 174.900 0.108 0.000 1.229 288 G CA -0.140 44.974 45.100 0.024 0.000 0.843 288 G HN 0.894 nan 8.290 nan 0.000 0.578 289 I N -0.936 119.675 120.570 0.068 0.000 2.769 289 I HA 0.961 5.133 4.170 0.003 0.000 0.298 289 I C 0.362 176.548 176.117 0.114 0.000 1.128 289 I CA -0.725 60.634 61.300 0.097 0.000 1.031 289 I CB 2.294 40.350 38.000 0.093 0.000 1.235 289 I HN 0.841 nan 8.210 nan 0.000 0.423 290 G N 3.335 112.218 108.800 0.138 0.000 3.091 290 G HA2 0.134 4.096 3.960 0.003 0.000 0.137 290 G HA3 0.134 4.096 3.960 0.003 0.000 0.137 290 G C 0.236 175.202 174.900 0.110 0.000 1.180 290 G CA -0.410 44.842 45.100 0.253 0.000 1.466 290 G HN 0.557 nan 8.290 nan 0.000 0.704 291 L N 1.244 122.394 121.223 -0.121 0.000 2.275 291 L HA 0.248 4.591 4.340 0.003 0.000 0.215 291 L C 0.996 177.768 176.870 -0.163 0.000 1.119 291 L CA 1.053 55.733 54.840 -0.266 0.000 0.790 291 L CB -0.134 41.810 42.059 -0.192 0.000 0.919 291 L HN 0.317 nan 8.230 nan 0.000 0.443 292 E N -0.996 119.091 120.200 -0.189 0.000 2.299 292 E HA 0.136 4.488 4.350 0.003 0.000 0.265 292 E C 0.290 176.862 176.600 -0.046 0.000 0.911 292 E CA -0.553 55.716 56.400 -0.218 0.000 0.789 292 E CB 2.513 32.007 29.700 -0.343 0.000 1.246 292 E HN -0.146 nan 8.360 nan 0.000 0.427 293 I N 0.752 121.308 120.570 -0.024 0.000 2.617 293 I HA -0.093 4.079 4.170 0.003 0.000 0.256 293 I C 0.159 176.261 176.117 -0.024 0.000 1.167 293 I CA 1.355 62.674 61.300 0.032 0.000 1.469 293 I CB 0.143 38.167 38.000 0.041 0.000 1.098 293 I HN 0.364 nan 8.210 nan 0.000 0.436 294 H N 2.070 121.010 119.070 -0.216 0.000 2.906 294 H HA 0.474 5.032 4.556 0.004 0.000 0.324 294 H C -1.056 174.152 175.328 -0.200 0.000 0.973 294 H CA -0.528 55.291 56.048 -0.382 0.000 1.321 294 H CB 0.823 30.253 29.762 -0.555 0.000 1.535 294 H HN 0.459 nan 8.280 nan 0.000 0.518 295 E N 2.917 123.175 120.200 0.098 0.000 2.456 295 E HA 0.706 5.058 4.350 0.003 0.000 0.278 295 E C -1.102 175.542 176.600 0.073 0.000 1.034 295 E CA -1.468 54.983 56.400 0.086 0.000 0.846 295 E CB 1.172 30.870 29.700 -0.004 0.000 1.460 295 E HN 0.440 nan 8.360 nan 0.000 0.463 296 A N 1.017 123.861 122.820 0.041 0.000 2.425 296 A HA 0.483 4.805 4.320 0.003 0.000 0.242 296 A C -2.071 175.522 177.584 0.016 0.000 1.077 296 A CA -0.745 51.310 52.037 0.031 0.000 0.781 296 A CB -0.354 18.652 19.000 0.010 0.000 1.020 296 A HN 0.505 nan 8.150 nan 0.000 0.494 297 P HA 0.457 nan 4.420 nan 0.000 0.287 297 P C -0.165 177.150 177.300 0.025 0.000 1.296 297 P CA -0.295 62.814 63.100 0.015 0.000 0.811 297 P CB 1.157 32.859 31.700 0.004 0.000 1.211 298 G N 0.552 109.369 108.800 0.027 0.000 2.335 298 G HA2 0.475 4.437 3.960 0.003 0.000 0.314 298 G HA3 0.475 4.437 3.960 0.003 0.000 0.314 298 G C -0.860 174.043 174.900 0.005 0.000 1.129 298 G CA -0.350 44.769 45.100 0.032 0.000 0.912 298 G HN 0.240 nan 8.290 nan 0.000 0.443 299 L N 2.645 123.868 121.223 0.001 0.000 2.358 299 L HA 0.612 4.954 4.340 0.003 0.000 0.274 299 L C 0.627 177.499 176.870 0.003 0.000 1.136 299 L CA -0.328 54.514 54.840 0.004 0.000 0.970 299 L CB -0.015 42.045 42.059 0.003 0.000 1.314 299 L HN 0.660 nan 8.230 nan 0.000 0.427 300 A N 1.518 124.323 122.820 -0.026 0.000 2.572 300 A HA 0.559 4.881 4.320 0.003 0.000 0.295 300 A C 0.472 178.004 177.584 -0.087 0.000 1.072 300 A CA -0.671 51.300 52.037 -0.111 0.000 0.691 300 A CB 0.660 19.553 19.000 -0.179 0.000 1.291 300 A HN 0.482 nan 8.150 nan 0.000 0.404 301 F N 0.073 119.996 119.950 -0.046 0.000 2.408 301 F HA 0.003 4.533 4.527 0.004 0.000 0.300 301 F C 1.487 177.273 175.800 -0.024 0.000 1.090 301 F CA 1.223 59.199 58.000 -0.040 0.000 1.427 301 F CB -0.316 38.648 39.000 -0.060 0.000 1.070 301 F HN 0.535 nan 8.300 nan 0.000 0.549 302 R N 0.188 120.631 120.500 -0.095 0.000 2.300 302 R HA 0.127 4.469 4.340 0.003 0.000 0.199 302 R C 0.819 177.116 176.300 -0.005 0.000 0.920 302 R CA 0.368 56.467 56.100 -0.003 0.000 1.046 302 R CB -0.024 30.218 30.300 -0.097 0.000 0.984 302 R HN 0.250 nan 8.270 nan 0.000 0.493 303 S N 1.637 117.326 115.700 -0.019 0.000 2.505 303 S HA 0.007 4.479 4.470 0.003 0.000 0.276 303 S C 0.342 174.949 174.600 0.011 0.000 1.274 303 S CA -0.753 57.441 58.200 -0.009 0.000 1.053 303 S CB 0.813 64.005 63.200 -0.014 0.000 0.919 303 S HN 0.283 nan 8.310 nan 0.000 0.490 304 D N 2.412 122.817 120.400 0.009 0.000 2.349 304 D HA 0.080 4.722 4.640 0.003 0.000 0.214 304 D C 0.247 176.552 176.300 0.008 0.000 1.063 304 D CA -0.086 53.921 54.000 0.011 0.000 0.847 304 D CB -0.415 40.391 40.800 0.011 0.000 0.933 304 D HN 0.420 nan 8.370 nan 0.000 0.513 305 T N 0.936 115.493 114.554 0.005 0.000 2.867 305 T HA 0.191 4.543 4.350 0.003 0.000 0.297 305 T C 0.346 175.049 174.700 0.005 0.000 0.989 305 T CA -0.341 61.761 62.100 0.004 0.000 1.159 305 T CB 1.357 70.226 68.868 0.002 0.000 0.928 305 T HN -0.074 nan 8.240 nan 0.000 0.538 306 V N 5.767 125.684 119.914 0.005 0.000 2.432 306 V HA 0.211 4.333 4.120 0.003 0.000 0.271 306 V C 0.651 176.748 176.094 0.004 0.000 1.046 306 V CA -0.668 61.635 62.300 0.005 0.000 0.945 306 V CB 0.512 32.338 31.823 0.005 0.000 0.992 306 V HN 0.714 nan 8.190 nan 0.000 0.471 307 L N 5.457 126.682 121.223 0.003 0.000 2.416 307 L HA 0.368 4.710 4.340 0.003 0.000 0.272 307 L C 0.432 177.304 176.870 0.002 0.000 1.161 307 L CA 0.199 55.040 54.840 0.001 0.000 0.845 307 L CB 0.395 42.454 42.059 -0.000 0.000 1.119 307 L HN 0.693 nan 8.230 nan 0.000 0.464 308 E N 3.321 123.522 120.200 0.002 0.000 2.299 308 E HA 0.426 4.778 4.350 0.003 0.000 0.265 308 E C -2.501 174.101 176.600 0.003 0.000 0.911 308 E CA -2.197 54.206 56.400 0.004 0.000 0.789 308 E CB 1.525 31.229 29.700 0.006 0.000 1.246 308 E HN 0.323 nan 8.360 nan 0.000 0.427 309 P HA 0.020 nan 4.420 nan 0.000 0.266 309 P C 0.523 177.827 177.300 0.006 0.000 1.195 309 P CA 0.939 64.041 63.100 0.003 0.000 0.768 309 P CB 0.441 32.143 31.700 0.003 0.000 0.838 310 G N 1.523 110.326 108.800 0.005 0.000 2.195 310 G HA2 -0.263 3.699 3.960 0.003 0.000 0.246 310 G HA3 -0.263 3.699 3.960 0.003 0.000 0.246 310 G C 0.238 175.146 174.900 0.014 0.000 0.984 310 G CA -0.306 44.800 45.100 0.010 0.000 0.633 310 G HN 0.449 nan 8.290 nan 0.000 0.525 311 M N 1.244 120.849 119.600 0.009 0.000 2.248 311 M HA 0.440 4.922 4.480 0.003 0.000 0.345 311 M C 0.645 176.947 176.300 0.002 0.000 1.243 311 M CA 0.958 56.263 55.300 0.007 0.000 1.090 311 M CB 0.890 33.491 32.600 0.001 0.000 1.683 311 M HN 0.579 nan 8.290 nan 0.000 0.450 312 A N 3.835 126.660 122.820 0.007 0.000 2.318 312 A HA 0.776 5.098 4.320 0.003 0.000 0.317 312 A C -0.653 176.920 177.584 -0.018 0.000 1.159 312 A CA -0.631 51.407 52.037 0.001 0.000 0.799 312 A CB 0.892 19.909 19.000 0.027 0.000 1.194 312 A HN 0.788 nan 8.150 nan 0.000 0.479 313 V N -0.104 119.780 119.914 -0.050 0.000 3.188 313 V HA 0.922 5.044 4.120 0.003 0.000 0.305 313 V C -0.181 175.822 176.094 -0.152 0.000 1.232 313 V CA -0.176 62.062 62.300 -0.102 0.000 1.043 313 V CB 1.409 33.181 31.823 -0.085 0.000 1.068 313 V HN 1.273 nan 8.190 nan 0.000 0.439 314 T N -0.138 114.253 114.554 -0.273 0.000 2.907 314 T HA 0.800 5.152 4.350 0.003 0.000 0.284 314 T C -0.560 174.024 174.700 -0.193 0.000 1.004 314 T CA -0.647 61.284 62.100 -0.281 0.000 1.063 314 T CB 1.515 70.098 68.868 -0.474 0.000 0.992 314 T HN 1.234 nan 8.240 nan 0.000 0.483 315 V N 3.579 123.415 119.914 -0.131 0.000 2.409 315 V HA 0.502 4.624 4.120 0.003 0.000 0.290 315 V C -0.236 175.823 176.094 -0.058 0.000 1.017 315 V CA -0.703 61.554 62.300 -0.071 0.000 0.841 315 V CB 0.896 32.682 31.823 -0.061 0.000 1.003 315 V HN 1.125 nan 8.190 nan 0.000 0.426 316 E N 4.330 124.533 120.200 0.004 0.000 3.711 316 E HA 0.312 4.664 4.350 0.003 0.000 0.267 316 E C -3.103 173.593 176.600 0.159 0.000 1.198 316 E CA -1.480 54.938 56.400 0.030 0.000 1.150 316 E CB 1.413 31.111 29.700 -0.003 0.000 1.297 316 E HN 0.479 nan 8.360 nan 0.000 0.399 317 P HA 0.369 nan 4.420 nan 0.000 0.272 317 P C 0.223 177.307 177.300 -0.359 0.000 1.223 317 P CA 0.253 63.167 63.100 -0.310 0.000 0.784 317 P CB 1.474 32.885 31.700 -0.481 0.000 0.923 318 G N 0.488 108.901 108.800 -0.646 0.000 2.677 318 G HA2 0.666 4.628 3.960 0.003 0.000 0.291 318 G HA3 0.666 4.628 3.960 0.003 0.000 0.291 318 G C -1.845 172.582 174.900 -0.789 0.000 1.435 318 G CA -0.653 44.105 45.100 -0.570 0.000 0.826 318 G HN 0.421 nan 8.290 nan 0.000 0.491 319 I N 0.266 120.294 120.570 -0.904 0.000 2.498 319 I HA 0.421 4.593 4.170 0.003 0.000 0.290 319 I C -1.460 174.188 176.117 -0.783 0.000 1.032 319 I CA -0.817 60.135 61.300 -0.580 0.000 1.073 319 I CB 2.323 40.080 38.000 -0.405 0.000 1.251 319 I HN 0.453 nan 8.210 nan 0.000 0.426 320 Y N 6.381 126.742 120.300 0.102 0.000 2.329 320 Y HA 0.547 5.100 4.550 0.004 0.000 0.328 320 Y C -0.303 175.616 175.900 0.031 0.000 0.992 320 Y CA -0.684 57.467 58.100 0.084 0.000 1.151 320 Y CB 1.468 40.017 38.460 0.147 0.000 1.150 320 Y HN 0.287 nan 8.280 nan 0.000 0.450 321 I N 5.772 126.330 120.570 -0.019 0.000 2.405 321 I HA 0.339 4.511 4.170 0.003 0.000 0.280 321 I C -2.612 173.499 176.117 -0.011 0.000 1.027 321 I CA -2.260 58.926 61.300 -0.191 0.000 1.161 321 I CB 1.454 39.213 38.000 -0.401 0.000 1.300 321 I HN 0.274 nan 8.210 nan 0.000 0.463 322 P HA 0.051 nan 4.420 nan 0.000 0.265 322 P C 0.990 178.319 177.300 0.049 0.000 1.193 322 P CA 0.826 63.979 63.100 0.089 0.000 0.765 322 P CB 0.720 32.492 31.700 0.120 0.000 0.823 323 G N 1.995 110.820 108.800 0.042 0.000 2.234 323 G HA2 -0.303 3.659 3.960 0.003 0.000 0.260 323 G HA3 -0.303 3.659 3.960 0.003 0.000 0.260 323 G C 0.581 175.480 174.900 -0.001 0.000 0.987 323 G CA 0.372 45.486 45.100 0.023 0.000 0.625 323 G HN 0.447 nan 8.290 nan 0.000 0.532 324 I N -0.185 120.375 120.570 -0.016 0.000 3.873 324 I HA 0.625 4.797 4.170 0.003 0.000 0.284 324 I C 1.543 177.627 176.117 -0.054 0.000 1.186 324 I CA 1.482 62.751 61.300 -0.051 0.000 1.362 324 I CB 0.330 38.278 38.000 -0.087 0.000 1.432 324 I HN 1.323 nan 8.210 nan 0.000 0.454 325 G N -0.682 108.108 108.800 -0.016 0.000 2.315 325 G HA2 0.453 4.415 3.960 0.003 0.000 0.296 325 G HA3 0.453 4.415 3.960 0.003 0.000 0.296 325 G C -0.675 174.259 174.900 0.057 0.000 1.289 325 G CA -0.354 44.763 45.100 0.028 0.000 0.996 325 G HN 0.665 nan 8.290 nan 0.000 0.487 326 G N -2.254 106.628 108.800 0.135 0.000 2.623 326 G HA2 0.774 4.736 3.960 0.003 0.000 0.290 326 G HA3 0.774 4.736 3.960 0.003 0.000 0.290 326 G C -1.808 173.193 174.900 0.168 0.000 1.437 326 G CA 0.307 45.471 45.100 0.107 0.000 0.798 326 G HN 1.640 nan 8.290 nan 0.000 0.488 327 V N 0.117 119.990 119.914 -0.068 0.000 2.733 327 V HA 0.762 4.884 4.120 0.003 0.000 0.306 327 V C -0.280 175.693 176.094 -0.202 0.000 1.084 327 V CA -0.810 61.460 62.300 -0.049 0.000 0.905 327 V CB 1.976 33.750 31.823 -0.083 0.000 1.010 327 V HN 0.977 nan 8.190 nan 0.000 0.424 328 R N 3.875 124.337 120.500 -0.062 0.000 2.673 328 R HA 0.822 5.164 4.340 0.003 0.000 0.281 328 R C -1.999 174.236 176.300 -0.109 0.000 0.991 328 R CA -0.664 55.403 56.100 -0.054 0.000 0.896 328 R CB 2.055 32.457 30.300 0.171 0.000 1.201 328 R HN 0.727 nan 8.270 nan 0.000 0.457 329 I N 2.648 123.123 120.570 -0.158 0.000 2.478 329 I HA 0.313 4.485 4.170 0.003 0.000 0.287 329 I C -0.842 175.194 176.117 -0.134 0.000 1.042 329 I CA -0.522 60.672 61.300 -0.175 0.000 1.067 329 I CB 2.108 39.950 38.000 -0.262 0.000 1.233 329 I HN 0.619 nan 8.210 nan 0.000 0.431 330 E N 5.860 125.981 120.200 -0.131 0.000 2.234 330 E HA 0.387 4.739 4.350 0.003 0.000 0.266 330 E C -1.660 174.854 176.600 -0.143 0.000 0.877 330 E CA -0.625 55.702 56.400 -0.121 0.000 0.758 330 E CB 1.898 31.534 29.700 -0.106 0.000 1.170 330 E HN 0.441 nan 8.360 nan 0.000 0.415 331 D N 2.540 122.863 120.400 -0.127 0.000 2.299 331 D HA 0.342 4.984 4.640 0.003 0.000 0.243 331 D C -1.140 175.093 176.300 -0.113 0.000 0.982 331 D CA -0.400 53.529 54.000 -0.120 0.000 0.924 331 D CB 1.673 42.413 40.800 -0.101 0.000 1.238 331 D HN 0.380 nan 8.370 nan 0.000 0.484 332 D N 0.772 121.115 120.400 -0.096 0.000 2.192 332 D HA 0.466 5.108 4.640 0.003 0.000 0.246 332 D C 0.092 176.355 176.300 -0.062 0.000 1.042 332 D CA -0.312 53.640 54.000 -0.080 0.000 0.847 332 D CB 1.683 42.450 40.800 -0.056 0.000 1.186 332 D HN 0.327 nan 8.370 nan 0.000 0.461 333 I N -1.913 118.623 120.570 -0.058 0.000 2.969 333 I HA 0.550 4.722 4.170 0.003 0.000 0.307 333 I C -1.310 174.787 176.117 -0.032 0.000 1.149 333 I CA -1.033 60.241 61.300 -0.044 0.000 1.008 333 I CB 2.356 40.328 38.000 -0.046 0.000 1.232 333 I HN -0.005 nan 8.210 nan 0.000 0.435 334 I N 4.650 125.206 120.570 -0.024 0.000 2.362 334 I HA 0.333 4.505 4.170 0.003 0.000 0.289 334 I C 0.213 176.321 176.117 -0.016 0.000 0.994 334 I CA -0.833 60.457 61.300 -0.017 0.000 1.158 334 I CB 1.493 39.485 38.000 -0.013 0.000 1.315 334 I HN 0.377 nan 8.210 nan 0.000 0.451 335 V N 6.457 126.364 119.914 -0.013 0.000 2.655 335 V HA 0.229 4.351 4.120 0.003 0.000 0.300 335 V C 0.947 177.036 176.094 -0.007 0.000 1.044 335 V CA 0.089 62.383 62.300 -0.011 0.000 1.095 335 V CB 0.893 32.711 31.823 -0.008 0.000 0.952 335 V HN 0.980 nan 8.190 nan 0.000 0.485 336 T N 0.769 115.318 114.554 -0.008 0.000 2.910 336 T HA 0.338 4.690 4.350 0.003 0.000 0.287 336 T C 1.069 175.767 174.700 -0.004 0.000 1.050 336 T CA -0.082 62.015 62.100 -0.006 0.000 1.011 336 T CB 1.634 70.498 68.868 -0.007 0.000 1.195 336 T HN 0.349 nan 8.240 nan 0.000 0.540 337 S N 0.211 115.909 115.700 -0.003 0.000 2.383 337 S HA -0.103 4.369 4.470 0.003 0.000 0.229 337 S C 1.762 176.361 174.600 -0.003 0.000 1.030 337 S CA 1.319 59.518 58.200 -0.002 0.000 1.002 337 S CB -0.393 62.807 63.200 -0.001 0.000 0.829 337 S HN 0.722 nan 8.310 nan 0.000 0.467 338 E N -0.589 119.609 120.200 -0.004 0.000 2.251 338 E HA 0.274 4.626 4.350 0.003 0.000 0.194 338 E C 1.292 177.888 176.600 -0.006 0.000 0.964 338 E CA 0.642 57.039 56.400 -0.005 0.000 0.868 338 E CB 0.307 30.004 29.700 -0.005 0.000 0.828 338 E HN 0.485 nan 8.360 nan 0.000 0.481 339 G N 0.467 109.262 108.800 -0.008 0.000 3.218 339 G HA2 0.234 4.196 3.960 0.003 0.000 0.143 339 G HA3 0.234 4.196 3.960 0.003 0.000 0.143 339 G C -1.046 173.847 174.900 -0.012 0.000 1.220 339 G CA 0.094 45.188 45.100 -0.010 0.000 1.382 339 G HN 0.291 nan 8.290 nan 0.000 0.682 340 N N -1.155 117.535 118.700 -0.015 0.000 3.020 340 N HA 0.501 5.244 4.740 0.003 0.000 0.248 340 N C -1.793 173.705 175.510 -0.019 0.000 1.480 340 N CA -0.796 52.244 53.050 -0.018 0.000 0.874 340 N CB 2.147 40.620 38.487 -0.022 0.000 1.433 340 N HN 0.342 nan 8.380 nan 0.000 0.530 341 E N 0.288 120.476 120.200 -0.021 0.000 2.165 341 E HA 0.344 4.696 4.350 0.003 0.000 0.266 341 E C -0.989 175.594 176.600 -0.027 0.000 0.889 341 E CA -0.881 55.507 56.400 -0.021 0.000 0.756 341 E CB 2.151 31.840 29.700 -0.018 0.000 1.131 341 E HN 0.406 nan 8.360 nan 0.000 0.411 342 V N 5.915 125.811 119.914 -0.030 0.000 2.455 342 V HA 0.066 4.188 4.120 0.003 0.000 0.273 342 V C 1.312 177.386 176.094 -0.034 0.000 1.045 342 V CA 0.214 62.491 62.300 -0.038 0.000 0.976 342 V CB 0.411 32.208 31.823 -0.043 0.000 0.993 342 V HN 0.662 nan 8.190 nan 0.000 0.475 343 I N 1.763 122.311 120.570 -0.036 0.000 3.968 343 I HA 0.218 4.390 4.170 0.003 0.000 0.328 343 I C 0.858 176.953 176.117 -0.035 0.000 1.290 343 I CA 0.053 61.335 61.300 -0.030 0.000 1.163 343 I CB 0.401 38.387 38.000 -0.024 0.000 1.024 343 I HN 0.611 nan 8.210 nan 0.000 0.413 344 T N 0.232 114.756 114.554 -0.051 0.000 2.743 344 T HA 0.450 4.802 4.350 0.003 0.000 0.292 344 T C 0.363 175.027 174.700 -0.061 0.000 0.972 344 T CA -0.779 61.283 62.100 -0.064 0.000 0.967 344 T CB 1.505 70.313 68.868 -0.101 0.000 0.926 344 T HN 0.423 nan 8.240 nan 0.000 0.459 345 K N 1.251 121.627 120.400 -0.040 0.000 2.402 345 K HA 0.250 4.572 4.320 0.003 0.000 0.204 345 K C 0.314 176.906 176.600 -0.014 0.000 1.056 345 K CA -0.583 55.688 56.287 -0.026 0.000 1.069 345 K CB 0.441 32.936 32.500 -0.009 0.000 0.888 345 K HN 0.427 nan 8.250 nan 0.000 0.546 346 S N 3.907 119.592 115.700 -0.024 0.000 2.554 346 S HA 0.024 4.496 4.470 0.003 0.000 0.290 346 S C -2.191 172.387 174.600 -0.037 0.000 1.309 346 S CA -0.565 57.633 58.200 -0.003 0.000 1.047 346 S CB -0.060 63.040 63.200 -0.166 0.000 0.828 346 S HN 0.195 nan 8.310 nan 0.000 0.509 347 P HA 0.152 nan 4.420 nan 0.000 0.268 347 P C -0.053 177.252 177.300 0.008 0.000 1.204 347 P CA -0.011 63.121 63.100 0.054 0.000 0.768 347 P CB 0.471 32.248 31.700 0.129 0.000 0.842 348 K N 0.587 120.992 120.400 0.010 0.000 2.355 348 K HA 0.086 4.408 4.320 0.003 0.000 0.198 348 K C 0.506 177.186 176.600 0.133 0.000 1.039 348 K CA 0.034 56.333 56.287 0.019 0.000 1.075 348 K CB 0.492 32.971 32.500 -0.035 0.000 0.870 348 K HN 0.516 nan 8.250 nan 0.000 0.540 349 E N 1.437 121.698 120.200 0.101 0.000 2.404 349 E HA -0.043 4.309 4.350 0.003 0.000 0.261 349 E C -0.098 176.524 176.600 0.038 0.000 1.074 349 E CA -0.331 56.127 56.400 0.097 0.000 0.917 349 E CB 0.703 30.427 29.700 0.039 0.000 0.965 349 E HN -0.084 nan 8.360 nan 0.000 0.433 350 L N 2.607 123.722 121.223 -0.180 0.000 2.513 350 L HA 0.074 4.416 4.340 0.003 0.000 0.272 350 L C -0.450 176.278 176.870 -0.237 0.000 1.187 350 L CA 0.671 55.173 54.840 -0.564 0.000 0.895 350 L CB -0.120 41.474 42.059 -0.775 0.000 1.147 350 L HN 0.374 nan 8.230 nan 0.000 0.483 351 I N 6.528 126.992 120.570 -0.176 0.000 2.362 351 I HA 0.355 4.528 4.170 0.003 0.000 0.289 351 I C -0.373 175.684 176.117 -0.100 0.000 0.994 351 I CA -0.212 61.038 61.300 -0.083 0.000 1.158 351 I CB 1.316 39.314 38.000 -0.003 0.000 1.315 351 I HN 0.480 nan 8.210 nan 0.000 0.451 352 I N 7.119 127.643 120.570 -0.076 0.000 2.339 352 I HA 0.304 4.476 4.170 0.003 0.000 0.290 352 I C -0.396 175.694 176.117 -0.045 0.000 0.994 352 I CA -0.491 60.778 61.300 -0.052 0.000 1.191 352 I CB 1.119 39.097 38.000 -0.036 0.000 1.343 352 I HN 0.332 nan 8.210 nan 0.000 0.458 353 L N 0.000 121.198 121.223 -0.042 0.000 2.949 353 L HA 0.000 4.342 4.340 0.003 0.000 0.249 353 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 353 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502