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 2zon_1_B DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.214 176.300 -0.143 0.000 2.045 2 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 3 A N 3.215 125.849 122.820 -0.310 0.000 2.015 3 A HA 0.034 4.364 4.320 0.017 0.000 0.219 3 A C 0.645 178.038 177.584 -0.319 0.000 1.163 3 A CA 0.809 52.481 52.037 -0.609 0.000 0.646 3 A CB -0.241 17.985 19.000 -1.290 0.000 0.806 3 A HN 0.564 nan 8.150 nan 0.000 0.448 4 D N -0.163 120.126 120.400 -0.185 0.000 2.414 4 D HA 0.312 4.962 4.640 0.017 0.000 0.242 4 D C 0.573 176.832 176.300 -0.068 0.000 1.129 4 D CA 0.422 54.371 54.000 -0.085 0.000 0.885 4 D CB 0.719 41.480 40.800 -0.063 0.000 1.198 4 D HN 0.373 nan 8.370 nan 0.000 0.437 5 K N -1.239 119.140 120.400 -0.035 0.000 3.576 5 K HA -0.194 4.136 4.320 0.017 0.000 0.266 5 K C 0.055 176.646 176.600 -0.015 0.000 0.969 5 K CA 0.314 56.584 56.287 -0.029 0.000 1.137 5 K CB -1.002 31.477 32.500 -0.035 0.000 1.294 5 K HN 0.200 nan 8.250 nan 0.000 0.536 6 L N 3.153 124.362 121.223 -0.024 0.000 2.439 6 L HA 0.215 4.565 4.340 0.017 0.000 0.269 6 L C -1.740 175.177 176.870 0.077 0.000 1.179 6 L CA -1.440 53.395 54.840 -0.008 0.000 0.828 6 L CB -0.195 41.819 42.059 -0.074 0.000 1.106 6 L HN -0.015 nan 8.230 nan 0.000 0.467 7 P HA 0.082 nan 4.420 nan 0.000 0.272 7 P C -0.881 176.510 177.300 0.151 0.000 1.223 7 P CA 0.029 63.184 63.100 0.092 0.000 0.784 7 P CB 0.391 32.109 31.700 0.030 0.000 0.923 8 H N -0.543 118.487 119.070 -0.066 0.000 2.499 8 H HA 0.460 5.026 4.556 0.017 0.000 0.340 8 H C 0.027 175.304 175.328 -0.085 0.000 1.148 8 H CA -0.449 55.551 56.048 -0.081 0.000 1.215 8 H CB 2.014 31.724 29.762 -0.087 0.000 1.529 8 H HN 0.345 nan 8.280 nan 0.000 0.510 9 T N 1.405 115.941 114.554 -0.030 0.000 2.906 9 T HA 0.378 4.738 4.350 0.017 0.000 0.295 9 T C -1.142 173.464 174.700 -0.156 0.000 1.075 9 T CA -0.912 61.143 62.100 -0.076 0.000 1.005 9 T CB 1.300 70.119 68.868 -0.082 0.000 1.136 9 T HN 0.533 nan 8.240 nan 0.000 0.498 10 K N 2.027 122.330 120.400 -0.161 0.000 2.345 10 K HA 0.711 5.041 4.320 0.017 0.000 0.255 10 K C -1.352 175.090 176.600 -0.263 0.000 0.934 10 K CA -0.814 55.341 56.287 -0.220 0.000 0.801 10 K CB 2.361 34.784 32.500 -0.128 0.000 1.137 10 K HN 0.323 nan 8.250 nan 0.000 0.424 11 V N 2.142 121.807 119.914 -0.415 0.000 2.513 11 V HA 0.273 4.403 4.120 0.017 0.000 0.299 11 V C -0.287 175.674 176.094 -0.222 0.000 1.035 11 V CA -0.709 61.359 62.300 -0.386 0.000 0.889 11 V CB 1.977 33.402 31.823 -0.663 0.000 0.988 11 V HN 0.766 nan 8.190 nan 0.000 0.440 12 T N 6.544 121.020 114.554 -0.130 0.000 2.727 12 T HA 0.476 4.836 4.350 0.017 0.000 0.298 12 T C 0.045 174.748 174.700 0.005 0.000 0.942 12 T CA -0.158 61.921 62.100 -0.035 0.000 0.997 12 T CB 0.107 68.974 68.868 -0.002 0.000 0.917 12 T HN 0.324 nan 8.240 nan 0.000 0.487 13 L N 3.677 124.935 121.223 0.059 0.000 2.467 13 L HA 0.499 4.849 4.340 0.017 0.000 0.270 13 L C 0.555 177.514 176.870 0.147 0.000 1.205 13 L CA -0.456 54.468 54.840 0.139 0.000 0.828 13 L CB 0.550 42.709 42.059 0.165 0.000 1.101 13 L HN 0.426 nan 8.230 nan 0.000 0.479 14 V N -0.200 119.828 119.914 0.190 0.000 2.914 14 V HA 0.850 4.980 4.120 0.017 0.000 0.314 14 V C -0.055 176.121 176.094 0.137 0.000 1.084 14 V CA -0.947 61.442 62.300 0.149 0.000 0.963 14 V CB 1.654 33.568 31.823 0.152 0.000 1.025 14 V HN 0.819 nan 8.190 nan 0.000 0.432 15 A N 3.784 126.669 122.820 0.108 0.000 2.388 15 A HA 0.765 5.095 4.320 0.017 0.000 0.257 15 A C -2.317 175.327 177.584 0.100 0.000 1.095 15 A CA -1.396 50.699 52.037 0.097 0.000 0.791 15 A CB -0.418 18.625 19.000 0.073 0.000 1.029 15 A HN 0.845 nan 8.150 nan 0.000 0.489 16 P HA 0.072 nan 4.420 nan 0.000 0.268 16 P C -1.869 175.482 177.300 0.084 0.000 1.208 16 P CA -0.696 62.459 63.100 0.091 0.000 0.777 16 P CB 0.212 31.957 31.700 0.075 0.000 0.875 17 P HA 0.032 nan 4.420 nan 0.000 0.249 17 P C -0.011 177.429 177.300 0.234 0.000 1.229 17 P CA 0.534 63.715 63.100 0.135 0.000 0.788 17 P CB 0.437 32.184 31.700 0.079 0.000 1.072 18 Q N 0.103 120.021 119.800 0.198 0.000 2.454 18 Q HA 0.290 4.640 4.340 0.017 0.000 0.247 18 Q C -0.109 175.961 176.000 0.116 0.000 1.028 18 Q CA 0.353 56.252 55.803 0.161 0.000 0.910 18 Q CB 0.496 29.313 28.738 0.133 0.000 1.276 18 Q HN -0.096 nan 8.270 nan 0.000 0.489 19 V N 1.108 121.069 119.914 0.079 0.000 2.656 19 V HA 0.251 4.381 4.120 0.017 0.000 0.307 19 V C -0.763 175.393 176.094 0.103 0.000 1.051 19 V CA -1.113 61.226 62.300 0.065 0.000 0.893 19 V CB 1.424 33.256 31.823 0.015 0.000 0.999 19 V HN 0.948 nan 8.190 nan 0.000 0.426 20 H N 4.735 123.909 119.070 0.173 0.000 2.948 20 H HA 0.271 4.837 4.556 0.017 0.000 0.351 20 H C -2.471 173.009 175.328 0.254 0.000 1.079 20 H CA -1.365 54.792 56.048 0.183 0.000 1.407 20 H CB -0.196 29.675 29.762 0.182 0.000 1.373 20 H HN 0.417 nan 8.280 nan 0.000 0.605 21 P HA 0.073 nan 4.420 nan 0.000 0.268 21 P C -0.677 176.790 177.300 0.280 0.000 1.205 21 P CA 0.474 63.665 63.100 0.151 0.000 0.771 21 P CB 0.527 32.283 31.700 0.094 0.000 0.858 22 H N -0.929 118.197 119.070 0.094 0.000 3.046 22 H HA 0.315 4.881 4.556 0.016 0.000 0.363 22 H C -0.720 174.660 175.328 0.088 0.000 1.203 22 H CA -0.920 55.203 56.048 0.125 0.000 1.169 22 H CB 0.786 30.591 29.762 0.073 0.000 1.851 22 H HN 0.360 nan 8.280 nan 0.000 0.546 23 E N 1.892 122.185 120.200 0.153 0.000 2.829 23 E HA -0.127 4.233 4.350 0.017 0.000 0.264 23 E C 0.272 177.062 176.600 0.316 0.000 0.922 23 E CA 0.594 57.097 56.400 0.170 0.000 0.960 23 E CB 1.170 30.934 29.700 0.107 0.000 0.918 23 E HN 0.583 nan 8.360 nan 0.000 0.497 24 Q N 1.573 121.445 119.800 0.120 0.000 1.865 24 Q HA 0.149 4.499 4.340 0.017 0.000 0.268 24 Q C 0.368 176.478 176.000 0.183 0.000 0.961 24 Q CA 0.268 56.138 55.803 0.112 0.000 0.870 24 Q CB -0.030 28.616 28.738 -0.154 0.000 0.929 24 Q HN 0.668 nan 8.270 nan 0.000 0.450 25 A N 0.849 123.698 122.820 0.048 0.000 2.498 25 A HA 0.302 4.632 4.320 0.017 0.000 0.239 25 A C -0.100 177.460 177.584 -0.039 0.000 1.068 25 A CA 0.474 52.519 52.037 0.013 0.000 0.766 25 A CB 0.420 19.410 19.000 -0.016 0.000 1.003 25 A HN 0.274 nan 8.150 nan 0.000 0.497 26 T N 0.577 115.063 114.554 -0.115 0.000 2.909 26 T HA 0.451 4.811 4.350 0.017 0.000 0.299 26 T C 0.501 175.124 174.700 -0.128 0.000 1.073 26 T CA -0.661 61.332 62.100 -0.178 0.000 0.999 26 T CB 1.129 69.753 68.868 -0.405 0.000 1.098 26 T HN 0.618 nan 8.240 nan 0.000 0.477 27 K N 1.371 121.711 120.400 -0.100 0.000 2.393 27 K HA 0.205 4.535 4.320 0.017 0.000 0.193 27 K C 0.921 177.476 176.600 -0.074 0.000 1.026 27 K CA -0.131 56.112 56.287 -0.073 0.000 1.064 27 K CB 0.376 32.844 32.500 -0.053 0.000 0.833 27 K HN 0.439 nan 8.250 nan 0.000 0.521 28 S N 0.439 116.080 115.700 -0.099 0.000 2.579 28 S HA 0.267 4.747 4.470 0.017 0.000 0.275 28 S C 0.456 175.012 174.600 -0.074 0.000 1.345 28 S CA -0.590 57.561 58.200 -0.082 0.000 1.031 28 S CB 0.723 63.868 63.200 -0.091 0.000 0.892 28 S HN 0.321 nan 8.310 nan 0.000 0.529 29 G N 2.714 111.489 108.800 -0.042 0.000 2.537 29 G HA2 0.553 4.523 3.960 0.017 0.000 0.297 29 G HA3 0.553 4.523 3.960 0.017 0.000 0.297 29 G C -2.845 172.049 174.900 -0.009 0.000 1.310 29 G CA -1.578 43.508 45.100 -0.023 0.000 1.027 29 G HN 0.579 nan 8.290 nan 0.000 0.505 30 P HA 0.136 nan 4.420 nan 0.000 0.265 30 P C -0.402 176.928 177.300 0.050 0.000 1.187 30 P CA 0.439 63.568 63.100 0.047 0.000 0.766 30 P CB 0.482 32.239 31.700 0.095 0.000 0.820 31 K N 0.256 120.686 120.400 0.050 0.000 2.495 31 K HA 0.563 4.893 4.320 0.017 0.000 0.268 31 K C -1.462 175.129 176.600 -0.016 0.000 1.008 31 K CA -1.076 55.215 56.287 0.007 0.000 0.882 31 K CB 1.100 33.587 32.500 -0.021 0.000 1.443 31 K HN -0.000 nan 8.250 nan 0.000 0.447 32 V N 1.972 121.780 119.914 -0.177 0.000 2.368 32 V HA 0.167 4.297 4.120 0.017 0.000 0.266 32 V C -0.369 175.526 176.094 -0.332 0.000 1.045 32 V CA -0.752 61.342 62.300 -0.343 0.000 0.899 32 V CB 1.044 32.360 31.823 -0.846 0.000 1.006 32 V HN 0.481 nan 8.190 nan 0.000 0.470 33 V N 5.315 125.086 119.914 -0.238 0.000 2.364 33 V HA 0.323 4.453 4.120 0.017 0.000 0.272 33 V C 0.284 176.123 176.094 -0.426 0.000 1.036 33 V CA -0.632 61.482 62.300 -0.309 0.000 0.880 33 V CB 1.049 32.743 31.823 -0.215 0.000 0.991 33 V HN 0.875 nan 8.190 nan 0.000 0.460 34 E N 4.565 124.479 120.200 -0.477 0.000 2.227 34 E HA 0.590 4.950 4.350 0.017 0.000 0.282 34 E C -1.337 174.919 176.600 -0.574 0.000 1.015 34 E CA -0.182 56.007 56.400 -0.353 0.000 0.823 34 E CB 1.396 30.996 29.700 -0.166 0.000 1.081 34 E HN 0.546 nan 8.360 nan 0.000 0.396 35 F N 0.421 120.319 119.950 -0.086 0.000 2.588 35 F HA 0.416 4.953 4.527 0.017 0.000 0.314 35 F C 0.202 175.980 175.800 -0.036 0.000 1.069 35 F CA -0.771 57.187 58.000 -0.070 0.000 0.931 35 F CB 2.357 41.310 39.000 -0.079 0.000 1.260 35 F HN 0.144 nan 8.300 nan 0.000 0.465 36 T N 3.326 117.985 114.554 0.175 0.000 2.861 36 T HA 0.674 5.034 4.350 0.017 0.000 0.287 36 T C -0.612 174.157 174.700 0.114 0.000 1.003 36 T CA -0.654 61.515 62.100 0.116 0.000 0.977 36 T CB 1.297 70.209 68.868 0.073 0.000 0.996 36 T HN 0.405 nan 8.240 nan 0.000 0.448 37 M N 2.023 121.686 119.600 0.104 0.000 2.457 37 M HA 0.464 4.954 4.480 0.017 0.000 0.300 37 M C -0.761 175.617 176.300 0.131 0.000 1.141 37 M CA -0.740 54.631 55.300 0.118 0.000 0.901 37 M CB 2.724 35.390 32.600 0.109 0.000 1.687 37 M HN 0.453 nan 8.290 nan 0.000 0.449 38 T N 2.988 117.611 114.554 0.116 0.000 2.792 38 T HA 0.592 4.952 4.350 0.017 0.000 0.280 38 T C -0.218 174.507 174.700 0.041 0.000 0.990 38 T CA -0.530 61.615 62.100 0.074 0.000 0.960 38 T CB 0.977 69.874 68.868 0.048 0.000 0.939 38 T HN 0.421 nan 8.240 nan 0.000 0.439 39 I N 2.815 123.370 120.570 -0.025 0.000 2.529 39 I HA 0.243 4.423 4.170 0.017 0.000 0.284 39 I C 0.739 176.756 176.117 -0.166 0.000 1.082 39 I CA 0.053 61.237 61.300 -0.193 0.000 1.406 39 I CB 0.580 38.348 38.000 -0.386 0.000 1.405 39 I HN 0.569 nan 8.210 nan 0.000 0.548 40 E N 6.166 126.247 120.200 -0.199 0.000 2.255 40 E HA 0.293 4.653 4.350 0.017 0.000 0.256 40 E C -1.182 175.307 176.600 -0.184 0.000 0.887 40 E CA -0.638 55.676 56.400 -0.143 0.000 0.782 40 E CB 1.043 30.692 29.700 -0.086 0.000 1.214 40 E HN 0.522 nan 8.360 nan 0.000 0.417 41 E N 4.190 124.299 120.200 -0.152 0.000 2.229 41 E HA 0.249 4.609 4.350 0.017 0.000 0.283 41 E C -0.714 175.829 176.600 -0.096 0.000 1.030 41 E CA -0.172 56.143 56.400 -0.142 0.000 0.836 41 E CB 1.055 30.698 29.700 -0.095 0.000 1.068 41 E HN 0.382 nan 8.360 nan 0.000 0.401 42 K N 1.437 121.777 120.400 -0.100 0.000 2.568 42 K HA 0.337 4.667 4.320 0.017 0.000 0.273 42 K C -1.203 175.361 176.600 -0.059 0.000 0.951 42 K CA -1.135 55.113 56.287 -0.066 0.000 0.854 42 K CB 1.478 33.941 32.500 -0.063 0.000 1.424 42 K HN 0.148 nan 8.250 nan 0.000 0.427 43 K N 3.139 123.521 120.400 -0.031 0.000 2.339 43 K HA 0.234 4.564 4.320 0.017 0.000 0.286 43 K C -0.894 175.683 176.600 -0.038 0.000 1.050 43 K CA -0.122 56.153 56.287 -0.019 0.000 0.956 43 K CB 0.550 33.054 32.500 0.008 0.000 0.990 43 K HN 0.628 nan 8.250 nan 0.000 0.475 44 M N 3.639 123.207 119.600 -0.054 0.000 2.465 44 M HA 0.260 4.750 4.480 0.017 0.000 0.316 44 M C -0.859 175.395 176.300 -0.076 0.000 1.121 44 M CA -1.236 54.021 55.300 -0.072 0.000 0.934 44 M CB 2.300 34.838 32.600 -0.103 0.000 1.692 44 M HN 0.190 nan 8.290 nan 0.000 0.444 45 V N 3.837 123.708 119.914 -0.072 0.000 2.408 45 V HA 0.102 4.232 4.120 0.017 0.000 0.267 45 V C 0.647 176.677 176.094 -0.107 0.000 1.047 45 V CA -0.206 62.047 62.300 -0.079 0.000 0.937 45 V CB 0.636 32.427 31.823 -0.053 0.000 0.999 45 V HN 0.829 nan 8.190 nan 0.000 0.472 46 I N 1.178 121.655 120.570 -0.156 0.000 3.956 46 I HA 0.426 4.606 4.170 0.017 0.000 0.333 46 I C 0.243 176.252 176.117 -0.180 0.000 1.302 46 I CA -0.036 61.147 61.300 -0.196 0.000 1.122 46 I CB -0.161 37.664 38.000 -0.293 0.000 1.013 46 I HN 0.654 nan 8.210 nan 0.000 0.405 47 D N -0.915 119.407 120.400 -0.130 0.000 2.677 47 D HA 0.169 4.820 4.640 0.017 0.000 0.298 47 D C -0.008 176.267 176.300 -0.041 0.000 1.250 47 D CA -0.225 53.730 54.000 -0.074 0.000 0.888 47 D CB 0.293 41.065 40.800 -0.047 0.000 1.397 47 D HN 0.010 nan 8.370 nan 0.000 0.461 48 D N -0.727 119.661 120.400 -0.020 0.000 2.349 48 D HA -0.046 4.604 4.640 0.017 0.000 0.224 48 D C 0.785 177.085 176.300 0.001 0.000 1.029 48 D CA 0.510 54.504 54.000 -0.009 0.000 0.879 48 D CB -0.041 40.757 40.800 -0.003 0.000 0.906 48 D HN 0.428 nan 8.370 nan 0.000 0.528 49 K N -0.445 119.959 120.400 0.008 0.000 2.400 49 K HA 0.256 4.586 4.320 0.017 0.000 0.194 49 K C 1.241 177.851 176.600 0.017 0.000 1.033 49 K CA 0.525 56.826 56.287 0.022 0.000 1.021 49 K CB 0.428 32.957 32.500 0.048 0.000 0.808 49 K HN 0.236 nan 8.250 nan 0.000 0.505 50 G N 1.506 110.306 108.800 -0.001 0.000 2.157 50 G HA2 -0.224 3.746 3.960 0.017 0.000 0.239 50 G HA3 -0.224 3.746 3.960 0.017 0.000 0.239 50 G C 0.115 175.010 174.900 -0.009 0.000 0.982 50 G CA -0.004 45.092 45.100 -0.006 0.000 0.650 50 G HN 0.243 nan 8.290 nan 0.000 0.527 51 T N 2.122 116.666 114.554 -0.017 0.000 2.928 51 T HA 0.471 4.831 4.350 0.017 0.000 0.305 51 T C 0.881 175.525 174.700 -0.094 0.000 1.035 51 T CA 1.012 63.089 62.100 -0.040 0.000 1.145 51 T CB 1.169 69.979 68.868 -0.095 0.000 0.963 51 T HN 1.011 nan 8.240 nan 0.000 0.545 52 T N 1.100 115.619 114.554 -0.057 0.000 2.918 52 T HA 0.693 5.053 4.350 0.017 0.000 0.286 52 T C -0.731 173.945 174.700 -0.040 0.000 1.026 52 T CA -1.089 60.982 62.100 -0.048 0.000 1.031 52 T CB 1.375 70.242 68.868 -0.002 0.000 1.046 52 T HN 0.361 nan 8.240 nan 0.000 0.479 53 L N 1.670 122.866 121.223 -0.045 0.000 2.362 53 L HA 0.465 4.815 4.340 0.017 0.000 0.275 53 L C -0.412 176.467 176.870 0.015 0.000 0.998 53 L CA -0.514 54.318 54.840 -0.014 0.000 0.820 53 L CB 2.069 44.078 42.059 -0.083 0.000 1.270 53 L HN 0.631 nan 8.230 nan 0.000 0.415 54 Q N 4.320 124.165 119.800 0.076 0.000 2.381 54 Q HA 0.448 4.798 4.340 0.017 0.000 0.243 54 Q C -0.383 175.593 176.000 -0.041 0.000 1.154 54 Q CA 0.037 55.869 55.803 0.048 0.000 0.899 54 Q CB 0.935 29.743 28.738 0.117 0.000 1.396 54 Q HN 0.753 nan 8.270 nan 0.000 0.485 55 A N 3.658 126.419 122.820 -0.098 0.000 2.281 55 A HA 0.850 5.180 4.320 0.017 0.000 0.329 55 A C -0.219 177.224 177.584 -0.235 0.000 1.122 55 A CA -0.560 51.375 52.037 -0.170 0.000 0.850 55 A CB 0.983 19.883 19.000 -0.167 0.000 1.207 55 A HN 0.697 nan 8.150 nan 0.000 0.495 56 M N 1.333 120.754 119.600 -0.298 0.000 2.393 56 M HA 0.504 4.994 4.480 0.017 0.000 0.299 56 M C -0.543 175.552 176.300 -0.341 0.000 1.103 56 M CA -0.385 54.703 55.300 -0.352 0.000 0.910 56 M CB 2.560 34.883 32.600 -0.461 0.000 1.659 56 M HN 0.856 nan 8.290 nan 0.000 0.445 57 T N -0.995 113.344 114.554 -0.357 0.000 2.900 57 T HA 0.716 5.076 4.350 0.017 0.000 0.303 57 T C -1.093 173.405 174.700 -0.337 0.000 1.142 57 T CA -0.692 61.239 62.100 -0.282 0.000 1.007 57 T CB 1.259 70.031 68.868 -0.160 0.000 1.156 57 T HN 0.315 nan 8.240 nan 0.000 0.490 58 F N 2.328 122.253 119.950 -0.041 0.000 2.424 58 F HA 0.459 4.996 4.527 0.016 0.000 0.356 58 F C 1.330 177.137 175.800 0.012 0.000 1.110 58 F CA -0.284 57.718 58.000 0.004 0.000 1.161 58 F CB 0.537 39.610 39.000 0.122 0.000 1.115 58 F HN 0.777 nan 8.300 nan 0.000 0.507 59 N N 2.107 120.907 118.700 0.167 0.000 2.753 59 N HA -0.207 4.543 4.740 0.017 0.000 0.251 59 N C 0.988 176.533 175.510 0.058 0.000 1.097 59 N CA 1.373 54.489 53.050 0.110 0.000 0.786 59 N CB -1.153 37.417 38.487 0.138 0.000 1.137 59 N HN 1.087 nan 8.380 nan 0.000 0.566 60 G N -2.491 106.318 108.800 0.015 0.000 2.176 60 G HA2 -0.245 3.725 3.960 0.017 0.000 0.253 60 G HA3 -0.245 3.725 3.960 0.017 0.000 0.253 60 G C -0.028 174.857 174.900 -0.025 0.000 0.979 60 G CA 0.985 46.076 45.100 -0.016 0.000 0.641 60 G HN 1.487 nan 8.290 nan 0.000 0.530 61 S N -0.840 114.856 115.700 -0.006 0.000 2.568 61 S HA 0.850 5.330 4.470 0.017 0.000 0.293 61 S C -0.506 174.053 174.600 -0.070 0.000 1.089 61 S CA -0.868 57.317 58.200 -0.025 0.000 0.945 61 S CB 2.214 65.428 63.200 0.024 0.000 1.077 61 S HN 0.379 nan 8.310 nan 0.000 0.485 62 M N 2.963 122.464 119.600 -0.165 0.000 2.125 62 M HA 0.438 4.928 4.480 0.017 0.000 0.321 62 M C -2.545 173.680 176.300 -0.126 0.000 0.983 62 M CA -2.074 53.011 55.300 -0.358 0.000 0.934 62 M CB 2.154 34.270 32.600 -0.807 0.000 1.542 62 M HN 0.524 nan 8.290 nan 0.000 0.424 63 P HA 0.162 nan 4.420 nan 0.000 0.275 63 P C 0.153 177.540 177.300 0.144 0.000 1.266 63 P CA -0.169 63.093 63.100 0.271 0.000 0.793 63 P CB 0.415 32.267 31.700 0.254 0.000 1.074 64 G N 0.577 109.496 108.800 0.198 0.000 2.699 64 G HA2 0.237 4.207 3.960 0.017 0.000 0.246 64 G HA3 0.237 4.207 3.960 0.017 0.000 0.246 64 G C -2.252 172.778 174.900 0.216 0.000 1.219 64 G CA -0.820 44.442 45.100 0.270 0.000 0.866 64 G HN 0.420 nan 8.290 nan 0.000 0.572 65 P HA 0.114 nan 4.420 nan 0.000 0.269 65 P C 0.021 177.448 177.300 0.211 0.000 1.215 65 P CA 0.020 63.231 63.100 0.186 0.000 0.780 65 P CB 0.508 32.311 31.700 0.172 0.000 0.898 66 T N 3.040 117.691 114.554 0.162 0.000 2.832 66 T HA 0.297 4.657 4.350 0.017 0.000 0.296 66 T C 0.165 174.951 174.700 0.144 0.000 0.968 66 T CA 0.044 62.224 62.100 0.135 0.000 1.107 66 T CB -0.132 68.768 68.868 0.053 0.000 0.916 66 T HN 0.119 nan 8.240 nan 0.000 0.517 67 L N 4.388 125.646 121.223 0.058 0.000 2.282 67 L HA 0.491 4.841 4.340 0.017 0.000 0.288 67 L C -0.248 176.645 176.870 0.038 0.000 1.033 67 L CA -0.366 54.418 54.840 -0.094 0.000 0.807 67 L CB 1.576 43.206 42.059 -0.715 0.000 1.209 67 L HN 0.374 nan 8.230 nan 0.000 0.423 68 V N 4.538 124.633 119.914 0.303 0.000 2.378 68 V HA 0.663 4.793 4.120 0.017 0.000 0.288 68 V C 0.183 176.414 176.094 0.228 0.000 1.016 68 V CA -0.676 61.630 62.300 0.010 0.000 0.840 68 V CB 1.607 33.143 31.823 -0.478 0.000 0.994 68 V HN 0.588 nan 8.190 nan 0.000 0.431 69 V N 2.184 122.153 119.914 0.091 0.000 3.285 69 V HA 0.728 4.858 4.120 0.017 0.000 0.302 69 V C -0.592 175.401 176.094 -0.169 0.000 1.247 69 V CA -0.820 61.514 62.300 0.058 0.000 1.035 69 V CB 1.856 33.734 31.823 0.091 0.000 1.223 69 V HN 0.796 nan 8.190 nan 0.000 0.475 70 H N -0.509 118.586 119.070 0.042 0.000 2.573 70 H HA 0.512 5.078 4.556 0.017 0.000 0.351 70 H C -0.271 175.057 175.328 -0.000 0.000 1.163 70 H CA -0.309 55.757 56.048 0.030 0.000 1.205 70 H CB 1.302 31.078 29.762 0.024 0.000 1.605 70 H HN 0.895 nan 8.280 nan 0.000 0.525 71 E N 1.097 121.365 120.200 0.113 0.000 2.558 71 E HA 0.060 4.420 4.350 0.017 0.000 0.255 71 E C 0.591 177.196 176.600 0.007 0.000 0.968 71 E CA 1.118 57.547 56.400 0.047 0.000 0.939 71 E CB -0.026 29.714 29.700 0.066 0.000 0.921 71 E HN 0.957 nan 8.360 nan 0.000 0.477 72 G N 4.125 112.877 108.800 -0.080 0.000 2.234 72 G HA2 -0.219 3.751 3.960 0.017 0.000 0.235 72 G HA3 -0.219 3.751 3.960 0.017 0.000 0.235 72 G C 0.009 174.786 174.900 -0.206 0.000 0.997 72 G CA 0.100 45.117 45.100 -0.137 0.000 0.623 72 G HN 0.639 nan 8.290 nan 0.000 0.514 73 D N -0.011 120.309 120.400 -0.133 0.000 2.361 73 D HA 0.485 5.135 4.640 0.017 0.000 0.239 73 D C 0.056 176.158 176.300 -0.331 0.000 1.200 73 D CA 0.423 54.358 54.000 -0.108 0.000 0.915 73 D CB 0.256 41.042 40.800 -0.024 0.000 1.170 73 D HN 0.239 nan 8.370 nan 0.000 0.444 74 Y N -0.500 119.679 120.300 -0.201 0.000 2.341 74 Y HA 0.346 4.906 4.550 0.017 0.000 0.337 74 Y C 0.256 175.910 175.900 -0.408 0.000 1.014 74 Y CA -0.936 56.975 58.100 -0.315 0.000 1.111 74 Y CB 1.305 39.610 38.460 -0.260 0.000 1.194 74 Y HN -0.065 nan 8.280 nan 0.000 0.462 75 V N 3.826 123.380 119.914 -0.599 0.000 2.432 75 V HA 0.249 4.379 4.120 0.017 0.000 0.275 75 V C -0.321 175.492 176.094 -0.469 0.000 1.043 75 V CA -0.628 61.310 62.300 -0.603 0.000 0.925 75 V CB 1.259 32.347 31.823 -1.226 0.000 0.985 75 V HN 0.748 nan 8.190 nan 0.000 0.466 76 Q N 4.266 123.949 119.800 -0.194 0.000 2.401 76 Q HA 0.522 4.872 4.340 0.017 0.000 0.260 76 Q C -1.329 174.675 176.000 0.006 0.000 1.034 76 Q CA -0.636 55.100 55.803 -0.112 0.000 0.737 76 Q CB 1.526 30.192 28.738 -0.119 0.000 1.227 76 Q HN 0.722 nan 8.270 nan 0.000 0.488 77 L N 3.248 124.491 121.223 0.034 0.000 2.282 77 L HA 0.519 4.869 4.340 0.017 0.000 0.288 77 L C -0.803 176.129 176.870 0.103 0.000 1.033 77 L CA 0.252 55.160 54.840 0.113 0.000 0.807 77 L CB 1.871 44.023 42.059 0.154 0.000 1.209 77 L HN 0.463 nan 8.230 nan 0.000 0.423 78 T N 6.499 121.112 114.554 0.098 0.000 2.733 78 T HA 0.424 4.784 4.350 0.017 0.000 0.294 78 T C -0.593 174.167 174.700 0.100 0.000 0.956 78 T CA -0.077 62.074 62.100 0.086 0.000 0.987 78 T CB 0.537 69.444 68.868 0.065 0.000 0.920 78 T HN 0.448 nan 8.240 nan 0.000 0.470 79 L N 6.116 127.404 121.223 0.109 0.000 2.280 79 L HA 0.707 5.057 4.340 0.017 0.000 0.287 79 L C -0.491 176.443 176.870 0.108 0.000 1.023 79 L CA -0.641 54.275 54.840 0.127 0.000 0.819 79 L CB 1.206 43.360 42.059 0.158 0.000 1.212 79 L HN 0.443 nan 8.230 nan 0.000 0.420 80 V N 5.533 125.506 119.914 0.098 0.000 2.459 80 V HA 0.601 4.731 4.120 0.017 0.000 0.295 80 V C -0.916 175.219 176.094 0.067 0.000 1.029 80 V CA -0.464 61.881 62.300 0.075 0.000 0.874 80 V CB 1.682 33.540 31.823 0.058 0.000 0.985 80 V HN 0.906 nan 8.190 nan 0.000 0.438 81 N N 7.456 126.198 118.700 0.070 0.000 2.707 81 N HA 0.545 5.295 4.740 0.017 0.000 0.235 81 N C -2.873 172.671 175.510 0.057 0.000 1.028 81 N CA -2.119 50.974 53.050 0.073 0.000 0.906 81 N CB 1.445 40.010 38.487 0.129 0.000 1.131 81 N HN 0.444 nan 8.380 nan 0.000 0.509 82 P HA 0.017 nan 4.420 nan 0.000 0.267 82 P C 0.326 177.645 177.300 0.032 0.000 1.201 82 P CA 0.037 63.154 63.100 0.029 0.000 0.775 82 P CB 0.665 32.376 31.700 0.017 0.000 0.854 83 A N 2.462 125.298 122.820 0.027 0.000 2.032 83 A HA -0.207 4.123 4.320 0.017 0.000 0.221 83 A C 1.944 179.541 177.584 0.022 0.000 1.165 83 A CA 2.443 54.495 52.037 0.024 0.000 0.645 83 A CB -1.927 17.085 19.000 0.019 0.000 0.807 83 A HN 0.660 nan 8.150 nan 0.000 0.453 84 T N -1.181 113.383 114.554 0.018 0.000 2.803 84 T HA -0.112 4.248 4.350 0.017 0.000 0.269 84 T C 0.950 175.660 174.700 0.017 0.000 1.052 84 T CA 0.847 62.955 62.100 0.014 0.000 1.136 84 T CB -0.667 68.206 68.868 0.008 0.000 0.864 84 T HN 0.406 nan 8.240 nan 0.000 0.467 85 N N 1.423 120.138 118.700 0.025 0.000 2.371 85 N HA 0.452 5.202 4.740 0.017 0.000 0.243 85 N C 1.109 176.643 175.510 0.039 0.000 1.287 85 N CA 0.502 53.576 53.050 0.041 0.000 0.911 85 N CB 0.851 39.389 38.487 0.085 0.000 1.142 85 N HN 0.402 nan 8.380 nan 0.000 0.451 86 A N 0.593 123.434 122.820 0.036 0.000 2.085 86 A HA 0.195 4.525 4.320 0.017 0.000 0.208 86 A C 0.443 178.023 177.584 -0.006 0.000 1.191 86 A CA 0.580 52.628 52.037 0.018 0.000 0.799 86 A CB 0.216 19.230 19.000 0.022 0.000 0.877 86 A HN 0.482 nan 8.150 nan 0.000 0.473 87 M N 0.603 120.180 119.600 -0.039 0.000 2.537 87 M HA 0.417 4.907 4.480 0.017 0.000 0.324 87 M C -2.876 173.238 176.300 -0.311 0.000 1.187 87 M CA -3.003 52.197 55.300 -0.167 0.000 0.993 87 M CB 0.764 33.216 32.600 -0.246 0.000 1.666 87 M HN -0.095 nan 8.290 nan 0.000 0.461 88 P HA 0.291 nan 4.420 nan 0.000 0.274 88 P C -0.965 176.054 177.300 -0.469 0.000 1.231 88 P CA 0.217 63.177 63.100 -0.233 0.000 0.790 88 P CB 0.862 32.486 31.700 -0.126 0.000 0.951 89 H N 0.753 119.833 119.070 0.016 0.000 2.931 89 H HA 0.476 5.042 4.556 0.017 0.000 0.331 89 H C 0.100 175.443 175.328 0.025 0.000 1.273 89 H CA -0.280 55.773 56.048 0.009 0.000 1.171 89 H CB 2.187 31.950 29.762 0.002 0.000 1.898 89 H HN 0.553 nan 8.280 nan 0.000 0.562 90 N N -0.978 117.843 118.700 0.202 0.000 3.449 90 N HA 0.388 5.138 4.740 0.017 0.000 0.312 90 N C -1.822 173.824 175.510 0.228 0.000 1.557 90 N CA -0.692 52.460 53.050 0.169 0.000 0.864 90 N CB 1.726 40.267 38.487 0.091 0.000 1.799 90 N HN 0.358 nan 8.380 nan 0.000 0.554 91 V N -0.454 119.543 119.914 0.138 0.000 2.808 91 V HA 0.546 4.676 4.120 0.017 0.000 0.308 91 V C -1.862 174.179 176.094 -0.088 0.000 1.099 91 V CA -0.537 61.779 62.300 0.027 0.000 0.920 91 V CB 1.777 33.525 31.823 -0.126 0.000 1.014 91 V HN 0.914 nan 8.190 nan 0.000 0.425 92 D N 5.437 125.686 120.400 -0.252 0.000 2.440 92 D HA 0.374 5.025 4.640 0.017 0.000 0.239 92 D C -1.211 174.877 176.300 -0.353 0.000 1.084 92 D CA -0.165 53.680 54.000 -0.258 0.000 0.843 92 D CB 1.016 41.594 40.800 -0.369 0.000 1.097 92 D HN 0.285 nan 8.370 nan 0.000 0.531 93 F N 2.916 122.731 119.950 -0.225 0.000 2.391 93 F HA 0.256 4.794 4.527 0.017 0.000 0.359 93 F C 1.883 177.593 175.800 -0.149 0.000 1.122 93 F CA -0.479 57.374 58.000 -0.244 0.000 1.120 93 F CB 1.136 39.789 39.000 -0.578 0.000 1.142 93 F HN 0.516 nan 8.300 nan 0.000 0.483 94 H N 2.064 121.149 119.070 0.025 0.000 2.518 94 H HA -0.079 4.487 4.556 0.017 0.000 0.289 94 H C 1.991 177.277 175.328 -0.070 0.000 1.051 94 H CA 0.512 56.601 56.048 0.068 0.000 1.280 94 H CB 0.378 30.280 29.762 0.234 0.000 1.380 94 H HN 0.897 nan 8.280 nan 0.000 0.566 95 G N 0.091 108.754 108.800 -0.228 0.000 2.813 95 G HA2 0.223 4.193 3.960 0.017 0.000 0.209 95 G HA3 0.223 4.193 3.960 0.017 0.000 0.209 95 G C 0.454 174.973 174.900 -0.636 0.000 1.150 95 G CA 0.355 44.857 45.100 -0.998 0.000 0.785 95 G HN 0.321 nan 8.290 nan 0.000 0.535 96 A N -0.462 121.980 122.820 -0.631 0.000 2.294 96 A HA 0.756 5.086 4.320 0.017 0.000 0.330 96 A C -0.276 177.121 177.584 -0.312 0.000 1.133 96 A CA -0.318 51.294 52.037 -0.708 0.000 0.836 96 A CB 1.158 19.380 19.000 -1.298 0.000 1.190 96 A HN 0.038 nan 8.150 nan 0.000 0.492 97 T N 0.674 115.115 114.554 -0.188 0.000 2.791 97 T HA 0.684 5.044 4.350 0.017 0.000 0.288 97 T C 0.037 174.702 174.700 -0.060 0.000 0.999 97 T CA 0.536 62.579 62.100 -0.095 0.000 0.952 97 T CB 0.907 69.743 68.868 -0.052 0.000 0.938 97 T HN 2.159 nan 8.240 nan 0.000 0.444 98 G N 1.848 110.618 108.800 -0.051 0.000 2.539 98 G HA2 0.432 4.403 3.960 0.017 0.000 0.686 98 G HA3 0.432 4.403 3.960 0.017 0.000 0.686 98 G C 0.129 175.016 174.900 -0.023 0.000 1.258 98 G CA -0.265 44.821 45.100 -0.024 0.000 0.846 98 G HN 1.723 nan 8.290 nan 0.000 0.647 99 A N -0.290 122.526 122.820 -0.006 0.000 2.640 99 A HA 0.095 4.425 4.320 0.017 0.000 0.300 99 A C 1.436 179.019 177.584 -0.002 0.000 1.499 99 A CA 1.587 53.626 52.037 0.002 0.000 0.759 99 A CB -1.920 17.088 19.000 0.013 0.000 1.048 99 A HN 2.560 nan 8.150 nan 0.000 0.450 100 L N -3.840 117.379 121.223 -0.008 0.000 3.678 100 L HA -0.264 4.086 4.340 0.017 0.000 0.425 100 L C 1.585 178.443 176.870 -0.020 0.000 1.240 100 L CA 0.798 55.634 54.840 -0.007 0.000 0.876 100 L CB -2.007 40.056 42.059 0.008 0.000 1.766 100 L HN 2.368 nan 8.230 nan 0.000 0.917 101 G N -1.630 107.144 108.800 -0.044 0.000 2.155 101 G HA2 0.022 3.992 3.960 0.017 0.000 0.257 101 G HA3 0.022 3.992 3.960 0.017 0.000 0.257 101 G C 1.130 175.996 174.900 -0.057 0.000 0.983 101 G CA 0.703 45.757 45.100 -0.076 0.000 0.676 101 G HN 1.864 nan 8.290 nan 0.000 0.528 102 G N -1.512 107.278 108.800 -0.017 0.000 2.218 102 G HA2 0.168 4.138 3.960 0.017 0.000 0.216 102 G HA3 0.168 4.138 3.960 0.017 0.000 0.216 102 G C 1.610 176.542 174.900 0.053 0.000 0.994 102 G CA 1.178 46.304 45.100 0.043 0.000 0.637 102 G HN 1.960 nan 8.290 nan 0.000 0.505 103 A N 0.603 123.438 122.820 0.025 0.000 1.940 103 A HA 0.056 4.386 4.320 0.017 0.000 0.219 103 A C 2.089 179.694 177.584 0.034 0.000 1.176 103 A CA 2.253 54.307 52.037 0.028 0.000 0.631 103 A CB -0.437 18.570 19.000 0.011 0.000 0.814 103 A HN 0.501 nan 8.150 nan 0.000 0.446 104 K N -0.701 119.716 120.400 0.028 0.000 2.362 104 K HA 0.075 4.405 4.320 0.017 0.000 0.200 104 K C 0.993 177.613 176.600 0.034 0.000 1.046 104 K CA 0.820 57.123 56.287 0.026 0.000 0.952 104 K CB -0.158 32.354 32.500 0.021 0.000 0.753 104 K HN 0.491 nan 8.250 nan 0.000 0.466 105 L N 0.074 121.325 121.223 0.046 0.000 2.693 105 L HA 0.072 4.422 4.340 0.017 0.000 0.235 105 L C 0.924 177.833 176.870 0.065 0.000 1.127 105 L CA 0.266 55.138 54.840 0.053 0.000 0.914 105 L CB 0.514 42.609 42.059 0.059 0.000 1.193 105 L HN 0.118 nan 8.230 nan 0.000 0.502 106 T N -5.450 109.147 114.554 0.071 0.000 3.337 106 T HA 0.181 4.541 4.350 0.017 0.000 0.299 106 T C 0.252 175.001 174.700 0.082 0.000 0.998 106 T CA -0.468 61.685 62.100 0.088 0.000 0.948 106 T CB -0.603 68.336 68.868 0.119 0.000 1.170 106 T HN 0.022 nan 8.240 nan 0.000 0.508 107 N N 2.400 121.135 118.700 0.058 0.000 2.416 107 N HA 0.357 5.107 4.740 0.017 0.000 0.271 107 N C -0.300 175.240 175.510 0.050 0.000 1.245 107 N CA -0.270 52.808 53.050 0.046 0.000 0.940 107 N CB 0.796 39.298 38.487 0.024 0.000 1.175 107 N HN 0.452 nan 8.380 nan 0.000 0.483 108 V N 0.293 120.247 119.914 0.066 0.000 2.409 108 V HA 0.436 4.566 4.120 0.017 0.000 0.291 108 V C 0.003 176.131 176.094 0.057 0.000 1.020 108 V CA -1.184 61.157 62.300 0.068 0.000 0.848 108 V CB 1.240 33.119 31.823 0.093 0.000 0.990 108 V HN 0.492 nan 8.190 nan 0.000 0.430 109 N N 4.458 123.180 118.700 0.036 0.000 2.424 109 N HA 0.423 5.173 4.740 0.017 0.000 0.257 109 N C -2.750 172.785 175.510 0.042 0.000 1.250 109 N CA -1.387 51.677 53.050 0.023 0.000 0.946 109 N CB 0.635 39.129 38.487 0.012 0.000 1.175 109 N HN 0.482 nan 8.380 nan 0.000 0.477 110 P HA -0.004 nan 4.420 nan 0.000 0.262 110 P C 0.478 177.800 177.300 0.036 0.000 1.182 110 P CA 1.024 64.152 63.100 0.047 0.000 0.761 110 P CB 0.332 32.053 31.700 0.035 0.000 0.795 111 G N 1.597 110.420 108.800 0.038 0.000 2.157 111 G HA2 -0.202 3.768 3.960 0.017 0.000 0.248 111 G HA3 -0.202 3.768 3.960 0.017 0.000 0.248 111 G C -0.134 174.785 174.900 0.033 0.000 0.979 111 G CA -0.313 44.805 45.100 0.031 0.000 0.650 111 G HN 0.547 nan 8.290 nan 0.000 0.529 112 E N -0.167 120.057 120.200 0.041 0.000 2.299 112 E HA 0.624 4.984 4.350 0.017 0.000 0.265 112 E C 0.038 176.669 176.600 0.052 0.000 0.911 112 E CA -0.804 55.621 56.400 0.042 0.000 0.789 112 E CB 1.473 31.198 29.700 0.041 0.000 1.246 112 E HN 0.547 nan 8.360 nan 0.000 0.427 113 Q N -0.005 119.825 119.800 0.050 0.000 2.495 113 Q HA 0.858 5.208 4.340 0.017 0.000 0.287 113 Q C -1.649 174.386 176.000 0.058 0.000 1.078 113 Q CA -1.188 54.651 55.803 0.059 0.000 0.793 113 Q CB 2.330 31.100 28.738 0.053 0.000 1.459 113 Q HN 0.472 nan 8.270 nan 0.000 0.422 114 A N 0.672 123.533 122.820 0.069 0.000 2.587 114 A HA 0.780 5.110 4.320 0.017 0.000 0.293 114 A C -1.207 176.422 177.584 0.074 0.000 1.087 114 A CA -0.635 51.442 52.037 0.067 0.000 0.692 114 A CB 2.342 21.386 19.000 0.073 0.000 1.291 114 A HN 0.627 nan 8.150 nan 0.000 0.407 115 T N 1.452 116.046 114.554 0.066 0.000 2.812 115 T HA 0.560 4.920 4.350 0.017 0.000 0.282 115 T C -1.046 173.697 174.700 0.072 0.000 0.990 115 T CA -0.200 61.941 62.100 0.067 0.000 0.960 115 T CB 1.009 69.907 68.868 0.050 0.000 0.948 115 T HN 0.818 nan 8.240 nan 0.000 0.438 116 L N 3.108 124.385 121.223 0.090 0.000 2.346 116 L HA 0.739 5.089 4.340 0.017 0.000 0.276 116 L C -0.379 176.536 176.870 0.075 0.000 1.006 116 L CA -0.652 54.253 54.840 0.108 0.000 0.817 116 L CB 1.519 43.682 42.059 0.174 0.000 1.272 116 L HN 0.563 nan 8.230 nan 0.000 0.421 117 R N 4.296 124.837 120.500 0.069 0.000 2.562 117 R HA 0.708 5.059 4.340 0.017 0.000 0.298 117 R C -1.748 174.619 176.300 0.112 0.000 0.961 117 R CA -0.554 55.550 56.100 0.007 0.000 0.881 117 R CB 1.215 31.505 30.300 -0.016 0.000 1.159 117 R HN 0.690 nan 8.270 nan 0.000 0.450 118 F N 0.379 120.301 119.950 -0.047 0.000 2.626 118 F HA 0.487 5.024 4.527 0.016 0.000 0.311 118 F C -1.212 174.542 175.800 -0.077 0.000 1.088 118 F CA -1.302 56.666 58.000 -0.053 0.000 0.949 118 F CB 1.220 40.131 39.000 -0.148 0.000 1.322 118 F HN 0.278 nan 8.300 nan 0.000 0.461 119 K N 1.950 122.382 120.400 0.055 0.000 2.297 119 K HA 0.654 4.984 4.320 0.017 0.000 0.286 119 K C -0.433 176.078 176.600 -0.149 0.000 1.053 119 K CA -0.427 55.640 56.287 -0.367 0.000 0.940 119 K CB 1.077 33.328 32.500 -0.415 0.000 1.019 119 K HN 0.924 nan 8.250 nan 0.000 0.475 120 A N 4.824 127.465 122.820 -0.300 0.000 3.004 120 A HA 0.079 4.409 4.320 0.017 0.000 0.286 120 A C 0.078 177.569 177.584 -0.154 0.000 1.632 120 A CA -0.495 51.451 52.037 -0.151 0.000 1.339 120 A CB -0.296 18.599 19.000 -0.175 0.000 1.136 120 A HN 0.880 nan 8.150 nan 0.000 0.577 121 D N 0.531 120.854 120.400 -0.128 0.000 2.339 121 D HA 0.030 4.680 4.640 0.017 0.000 0.217 121 D C 0.387 176.669 176.300 -0.030 0.000 1.050 121 D CA 0.247 54.191 54.000 -0.094 0.000 0.856 121 D CB 0.159 40.905 40.800 -0.090 0.000 0.922 121 D HN 0.483 nan 8.370 nan 0.000 0.518 122 R N 0.351 120.839 120.500 -0.020 0.000 2.561 122 R HA 0.438 4.789 4.340 0.017 0.000 0.297 122 R C -0.430 175.998 176.300 0.214 0.000 0.969 122 R CA -0.647 55.510 56.100 0.095 0.000 0.879 122 R CB 1.983 32.371 30.300 0.147 0.000 1.178 122 R HN 0.063 nan 8.270 nan 0.000 0.445 123 S N 0.971 116.794 115.700 0.205 0.000 2.580 123 S HA 0.813 5.293 4.470 0.017 0.000 0.274 123 S C 0.454 175.106 174.600 0.087 0.000 1.329 123 S CA 0.075 58.409 58.200 0.224 0.000 1.036 123 S CB 1.623 64.955 63.200 0.220 0.000 0.919 123 S HN 0.919 nan 8.310 nan 0.000 0.515 124 G N 0.982 109.702 108.800 -0.133 0.000 2.359 124 G HA2 0.352 4.322 3.960 0.017 0.000 0.314 124 G HA3 0.352 4.322 3.960 0.017 0.000 0.314 124 G C -0.660 173.839 174.900 -0.669 0.000 1.364 124 G CA -0.443 44.045 45.100 -1.020 0.000 0.978 124 G HN 1.404 nan 8.290 nan 0.000 0.615 125 T N -1.310 112.723 114.554 -0.869 0.000 2.771 125 T HA 0.729 5.089 4.350 0.017 0.000 0.291 125 T C -0.740 173.664 174.700 -0.493 0.000 0.954 125 T CA -0.374 61.498 62.100 -0.380 0.000 1.045 125 T CB 0.944 69.657 68.868 -0.258 0.000 0.917 125 T HN 0.628 nan 8.240 nan 0.000 0.484 126 F N 1.392 121.312 119.950 -0.049 0.000 2.556 126 F HA 0.498 5.036 4.527 0.017 0.000 0.314 126 F C 0.073 175.859 175.800 -0.022 0.000 1.106 126 F CA -1.382 56.625 58.000 0.012 0.000 0.911 126 F CB 1.867 40.918 39.000 0.085 0.000 1.190 126 F HN 0.367 nan 8.300 nan 0.000 0.448 127 V N 3.453 123.397 119.914 0.050 0.000 2.740 127 V HA 0.026 4.156 4.120 0.017 0.000 0.303 127 V C -0.565 175.377 176.094 -0.254 0.000 1.054 127 V CA -0.052 62.117 62.300 -0.218 0.000 1.106 127 V CB 0.216 31.819 31.823 -0.366 0.000 0.957 127 V HN 0.642 nan 8.190 nan 0.000 0.486 128 Y N 3.264 123.381 120.300 -0.305 0.000 2.485 128 Y HA 0.873 5.434 4.550 0.017 0.000 0.345 128 Y C -0.449 175.247 175.900 -0.340 0.000 0.998 128 Y CA -1.403 56.365 58.100 -0.554 0.000 1.059 128 Y CB 1.431 39.278 38.460 -1.022 0.000 1.234 128 Y HN 0.857 nan 8.280 nan 0.000 0.461 129 H N -0.117 118.876 119.070 -0.127 0.000 3.042 129 H HA 0.486 5.052 4.556 0.017 0.000 0.346 129 H C -1.550 173.934 175.328 0.259 0.000 1.294 129 H CA -1.527 54.587 56.048 0.110 0.000 1.141 129 H CB 0.720 30.486 29.762 0.007 0.000 1.872 129 H HN 1.121 nan 8.280 nan 0.000 0.541 130 C N 1.661 121.293 119.300 0.554 0.000 2.652 130 C HA 0.757 5.227 4.460 0.017 0.000 0.412 130 C C 0.780 175.969 174.990 0.333 0.000 1.294 130 C CA 0.691 59.937 59.018 0.380 0.000 2.127 130 C CB -0.895 27.008 27.740 0.271 0.000 2.691 130 C HN 0.958 nan 8.230 nan 0.000 0.615 131 A N 6.219 129.137 122.820 0.163 0.000 3.474 131 A HA 0.495 4.825 4.320 0.017 0.000 0.251 131 A C -2.878 174.713 177.584 0.011 0.000 1.062 131 A CA -0.656 51.460 52.037 0.131 0.000 0.945 131 A CB 0.135 19.222 19.000 0.144 0.000 1.296 131 A HN 0.720 nan 8.150 nan 0.000 0.592 132 P HA 0.210 nan 4.420 nan 0.000 0.276 132 P C -0.079 177.167 177.300 -0.090 0.000 1.235 132 P CA -0.011 62.992 63.100 -0.160 0.000 0.772 132 P CB 0.634 32.095 31.700 -0.398 0.000 0.871 133 E N 2.301 122.475 120.200 -0.044 0.000 2.558 133 E HA 0.129 4.489 4.350 0.017 0.000 0.255 133 E C 1.187 177.782 176.600 -0.008 0.000 0.968 133 E CA 1.074 57.467 56.400 -0.012 0.000 0.939 133 E CB -0.532 29.165 29.700 -0.006 0.000 0.921 133 E HN 0.794 nan 8.360 nan 0.000 0.477 134 G N 4.400 113.211 108.800 0.019 0.000 2.205 134 G HA2 -0.240 3.730 3.960 0.017 0.000 0.261 134 G HA3 -0.240 3.730 3.960 0.017 0.000 0.261 134 G C 0.565 175.513 174.900 0.079 0.000 0.980 134 G CA 0.502 45.625 45.100 0.039 0.000 0.632 134 G HN 0.533 nan 8.290 nan 0.000 0.533 135 M N 0.563 120.205 119.600 0.071 0.000 2.504 135 M HA 0.295 4.785 4.480 0.017 0.000 0.370 135 M C 2.002 178.421 176.300 0.198 0.000 1.110 135 M CA 0.092 55.499 55.300 0.179 0.000 0.938 135 M CB 0.501 33.180 32.600 0.131 0.000 1.460 135 M HN 0.069 nan 8.290 nan 0.000 0.535 136 V N 1.814 121.806 119.914 0.129 0.000 2.233 136 V HA -0.167 3.963 4.120 0.017 0.000 0.247 136 V C -0.454 175.752 176.094 0.187 0.000 1.050 136 V CA 2.166 64.547 62.300 0.136 0.000 1.010 136 V CB -1.829 30.067 31.823 0.121 0.000 0.637 136 V HN 0.237 nan 8.190 nan 0.000 0.444 137 P HA -0.184 nan 4.420 nan 0.000 0.216 137 P C 1.363 178.819 177.300 0.260 0.000 1.150 137 P CA 1.534 64.721 63.100 0.145 0.000 0.837 137 P CB -0.162 31.588 31.700 0.083 0.000 0.786 138 W N 0.393 121.781 121.300 0.146 0.000 2.355 138 W HA -0.158 4.512 4.660 0.016 0.000 0.309 138 W C 2.341 178.976 176.519 0.193 0.000 1.206 138 W CA 1.562 59.014 57.345 0.179 0.000 1.284 138 W CB -1.384 28.254 29.460 0.297 0.000 1.145 138 W HN 0.138 nan 8.180 nan 0.000 0.502 139 H N -1.299 117.803 119.070 0.053 0.000 2.387 139 H HA -0.134 4.433 4.556 0.017 0.000 0.299 139 H C 2.169 177.474 175.328 -0.039 0.000 1.090 139 H CA 1.900 57.871 56.048 -0.129 0.000 1.332 139 H CB -0.319 29.428 29.762 -0.024 0.000 1.386 139 H HN 0.009 nan 8.280 nan 0.000 0.516 140 V N 1.123 121.141 119.914 0.173 0.000 2.323 140 V HA -0.193 3.937 4.120 0.017 0.000 0.244 140 V C 2.808 178.997 176.094 0.159 0.000 1.041 140 V CA 1.590 63.966 62.300 0.128 0.000 1.025 140 V CB -0.407 31.418 31.823 0.004 0.000 0.656 140 V HN 0.385 nan 8.190 nan 0.000 0.451 141 V N -2.520 117.499 119.914 0.176 0.000 2.970 141 V HA -0.057 4.073 4.120 0.017 0.000 0.260 141 V C 1.981 178.201 176.094 0.210 0.000 1.100 141 V CA 1.901 64.357 62.300 0.260 0.000 1.122 141 V CB -0.431 31.600 31.823 0.346 0.000 0.721 141 V HN 0.449 nan 8.190 nan 0.000 0.483 142 S N 0.587 116.320 115.700 0.055 0.000 2.561 142 S HA 0.404 4.884 4.470 0.017 0.000 0.225 142 S C 1.541 176.058 174.600 -0.139 0.000 0.977 142 S CA 0.976 59.119 58.200 -0.094 0.000 0.926 142 S CB 0.320 63.292 63.200 -0.380 0.000 0.769 142 S HN 1.261 nan 8.310 nan 0.000 0.533 143 G N 0.843 109.615 108.800 -0.045 0.000 2.370 143 G HA2 -0.133 3.837 3.960 0.017 0.000 0.174 143 G HA3 -0.133 3.837 3.960 0.017 0.000 0.174 143 G C 0.164 175.074 174.900 0.016 0.000 1.002 143 G CA -0.597 44.405 45.100 -0.164 0.000 0.730 143 G HN 0.389 nan 8.290 nan 0.000 0.497 144 M N 2.850 122.485 119.600 0.058 0.000 3.422 144 M HA 0.438 4.928 4.480 0.017 0.000 0.248 144 M C 0.484 177.034 176.300 0.417 0.000 1.433 144 M CA 0.499 55.842 55.300 0.072 0.000 1.592 144 M CB 0.008 32.508 32.600 -0.167 0.000 1.078 144 M HN 0.485 nan 8.290 nan 0.000 0.578 145 S N -0.430 115.517 115.700 0.412 0.000 2.596 145 S HA 0.989 5.469 4.470 0.017 0.000 0.270 145 S C -0.565 173.921 174.600 -0.189 0.000 1.155 145 S CA -0.416 57.849 58.200 0.109 0.000 0.827 145 S CB 2.500 65.708 63.200 0.014 0.000 1.130 145 S HN 0.587 nan 8.310 nan 0.000 0.467 146 G N 0.047 108.293 108.800 -0.923 0.000 2.561 146 G HA2 0.640 4.610 3.960 0.017 0.000 0.310 146 G HA3 0.640 4.610 3.960 0.017 0.000 0.310 146 G C -1.597 172.744 174.900 -0.932 0.000 1.292 146 G CA -0.486 44.084 45.100 -0.884 0.000 0.811 146 G HN 0.929 nan 8.290 nan 0.000 0.482 147 T N 0.340 114.678 114.554 -0.359 0.000 2.861 147 T HA 0.547 4.907 4.350 0.017 0.000 0.287 147 T C -1.139 173.700 174.700 0.232 0.000 1.003 147 T CA -0.293 61.776 62.100 -0.052 0.000 0.977 147 T CB 1.796 70.642 68.868 -0.038 0.000 0.996 147 T HN 0.629 nan 8.240 nan 0.000 0.448 148 L N 3.850 125.261 121.223 0.312 0.000 2.272 148 L HA 0.696 5.046 4.340 0.017 0.000 0.289 148 L C -0.477 176.525 176.870 0.221 0.000 1.032 148 L CA -0.518 54.491 54.840 0.282 0.000 0.810 148 L CB 0.954 43.249 42.059 0.393 0.000 1.205 148 L HN 0.748 nan 8.230 nan 0.000 0.422 149 M N 5.984 125.648 119.600 0.106 0.000 2.088 149 M HA 0.505 4.995 4.480 0.017 0.000 0.346 149 M C -1.492 174.854 176.300 0.076 0.000 1.111 149 M CA -0.556 54.797 55.300 0.087 0.000 1.017 149 M CB 1.100 33.697 32.600 -0.005 0.000 1.568 149 M HN 0.416 nan 8.290 nan 0.000 0.445 150 V N 7.187 127.203 119.914 0.171 0.000 2.294 150 V HA 0.334 4.464 4.120 0.017 0.000 0.272 150 V C -0.034 176.153 176.094 0.155 0.000 1.027 150 V CA -0.614 61.757 62.300 0.118 0.000 0.823 150 V CB 0.663 32.585 31.823 0.165 0.000 1.030 150 V HN 0.830 nan 8.190 nan 0.000 0.457 151 L N 7.096 128.294 121.223 -0.043 0.000 2.395 151 L HA 0.392 4.742 4.340 0.017 0.000 0.269 151 L C -2.113 174.779 176.870 0.036 0.000 1.133 151 L CA -1.669 53.133 54.840 -0.063 0.000 0.812 151 L CB 1.197 43.086 42.059 -0.283 0.000 1.125 151 L HN 0.367 nan 8.230 nan 0.000 0.452 152 P HA 0.048 nan 4.420 nan 0.000 0.269 152 P C 0.028 177.417 177.300 0.148 0.000 1.209 152 P CA -0.173 62.975 63.100 0.080 0.000 0.776 152 P CB 0.553 32.265 31.700 0.021 0.000 0.876 153 R N 1.573 122.155 120.500 0.136 0.000 2.189 153 R HA -0.127 4.223 4.340 0.017 0.000 0.223 153 R C 0.234 176.566 176.300 0.053 0.000 1.092 153 R CA 1.628 57.800 56.100 0.120 0.000 0.989 153 R CB -0.271 30.052 30.300 0.039 0.000 0.876 153 R HN 0.530 nan 8.270 nan 0.000 0.457 154 D N -0.950 119.472 120.400 0.037 0.000 2.342 154 D HA 0.220 4.870 4.640 0.017 0.000 0.221 154 D C 0.631 176.929 176.300 -0.003 0.000 1.101 154 D CA 0.527 54.531 54.000 0.007 0.000 0.837 154 D CB 0.626 41.426 40.800 0.000 0.000 0.938 154 D HN 0.333 nan 8.370 nan 0.000 0.508 155 G N 0.327 109.133 108.800 0.009 0.000 2.828 155 G HA2 -0.227 3.743 3.960 0.017 0.000 0.463 155 G HA3 -0.227 3.743 3.960 0.017 0.000 0.463 155 G C -0.447 174.384 174.900 -0.116 0.000 1.394 155 G CA -0.845 44.228 45.100 -0.044 0.000 0.862 155 G HN 0.255 nan 8.290 nan 0.000 0.540 156 L N 0.404 121.516 121.223 -0.185 0.000 2.439 156 L HA 0.447 4.797 4.340 0.017 0.000 0.269 156 L C 0.592 177.420 176.870 -0.070 0.000 1.179 156 L CA -0.219 54.474 54.840 -0.245 0.000 0.828 156 L CB 0.531 42.412 42.059 -0.296 0.000 1.106 156 L HN 0.425 nan 8.230 nan 0.000 0.467 157 K N 1.585 121.986 120.400 0.002 0.000 2.371 157 K HA 0.323 4.653 4.320 0.017 0.000 0.251 157 K C -0.862 175.694 176.600 -0.073 0.000 0.934 157 K CA -0.845 55.431 56.287 -0.019 0.000 0.798 157 K CB 2.111 34.605 32.500 -0.009 0.000 1.204 157 K HN 0.587 nan 8.250 nan 0.000 0.427 158 D N 1.196 121.409 120.400 -0.312 0.000 2.414 158 D HA 0.167 4.817 4.640 0.017 0.000 0.251 158 D C -1.727 174.332 176.300 -0.401 0.000 1.252 158 D CA -1.522 52.059 54.000 -0.697 0.000 0.999 158 D CB 0.167 40.355 40.800 -1.021 0.000 1.093 158 D HN 0.072 nan 8.370 nan 0.000 0.515 159 P HA -0.055 nan 4.420 nan 0.000 0.222 159 P C 0.545 177.793 177.300 -0.087 0.000 1.147 159 P CA 1.272 64.274 63.100 -0.162 0.000 0.790 159 P CB 0.169 31.820 31.700 -0.082 0.000 0.780 160 Q N -1.770 117.969 119.800 -0.102 0.000 2.247 160 Q HA 0.371 4.721 4.340 0.017 0.000 0.204 160 Q C 1.243 177.213 176.000 -0.051 0.000 0.872 160 Q CA 0.551 56.323 55.803 -0.051 0.000 0.951 160 Q CB -0.427 28.294 28.738 -0.028 0.000 1.099 160 Q HN 0.159 nan 8.270 nan 0.000 0.501 161 G N 0.445 109.202 108.800 -0.072 0.000 2.141 161 G HA2 -0.309 3.662 3.960 0.017 0.000 0.242 161 G HA3 -0.309 3.662 3.960 0.017 0.000 0.242 161 G C -0.192 174.673 174.900 -0.059 0.000 0.982 161 G CA -0.110 44.959 45.100 -0.051 0.000 0.662 161 G HN 0.266 nan 8.290 nan 0.000 0.527 162 K N 1.761 122.110 120.400 -0.085 0.000 2.350 162 K HA 0.381 4.711 4.320 0.017 0.000 0.279 162 K C -2.075 174.477 176.600 -0.081 0.000 1.027 162 K CA -1.356 54.888 56.287 -0.072 0.000 0.969 162 K CB 1.009 33.470 32.500 -0.064 0.000 0.954 162 K HN 0.133 nan 8.250 nan 0.000 0.474 163 P HA 0.028 nan 4.420 nan 0.000 0.268 163 P C -0.879 176.409 177.300 -0.019 0.000 1.204 163 P CA 0.256 63.334 63.100 -0.035 0.000 0.768 163 P CB 0.567 32.252 31.700 -0.024 0.000 0.842 164 L N 3.523 124.743 121.223 -0.005 0.000 2.333 164 L HA 0.476 4.826 4.340 0.017 0.000 0.280 164 L C 0.243 177.168 176.870 0.092 0.000 1.004 164 L CA -0.737 54.135 54.840 0.053 0.000 0.820 164 L CB 1.572 43.661 42.059 0.049 0.000 1.247 164 L HN 0.534 nan 8.230 nan 0.000 0.416 165 H N 2.553 121.626 119.070 0.006 0.000 2.572 165 H HA 0.564 5.131 4.556 0.017 0.000 0.359 165 H C -1.426 173.907 175.328 0.008 0.000 1.134 165 H CA -0.642 55.357 56.048 -0.083 0.000 1.187 165 H CB 1.523 31.224 29.762 -0.102 0.000 1.597 165 H HN 0.412 nan 8.280 nan 0.000 0.524 166 Y N 1.402 121.320 120.300 -0.637 0.000 2.468 166 Y HA 0.392 4.952 4.550 0.017 0.000 0.342 166 Y C 0.120 175.633 175.900 -0.645 0.000 1.021 166 Y CA -1.072 56.756 58.100 -0.453 0.000 1.079 166 Y CB 1.102 39.435 38.460 -0.211 0.000 1.226 166 Y HN 0.531 nan 8.280 nan 0.000 0.460 167 D N 1.336 121.667 120.400 -0.115 0.000 2.271 167 D HA 0.018 4.668 4.640 0.017 0.000 0.206 167 D C 0.110 176.398 176.300 -0.020 0.000 0.967 167 D CA 0.881 54.850 54.000 -0.052 0.000 0.867 167 D CB 0.337 41.167 40.800 0.050 0.000 0.960 167 D HN 0.753 nan 8.370 nan 0.000 0.509 168 R N -0.697 119.827 120.500 0.040 0.000 2.663 168 R HA 0.716 5.066 4.340 0.017 0.000 0.267 168 R C -1.678 174.538 176.300 -0.140 0.000 1.038 168 R CA -0.988 55.065 56.100 -0.079 0.000 0.886 168 R CB 1.546 31.698 30.300 -0.247 0.000 1.249 168 R HN -0.148 nan 8.270 nan 0.000 0.463 169 A N 1.891 124.566 122.820 -0.243 0.000 2.355 169 A HA 0.748 5.078 4.320 0.017 0.000 0.317 169 A C -1.706 175.666 177.584 -0.354 0.000 1.094 169 A CA -0.662 51.196 52.037 -0.299 0.000 0.764 169 A CB 1.012 19.902 19.000 -0.183 0.000 1.230 169 A HN 0.567 nan 8.150 nan 0.000 0.448 170 Y N -0.197 120.063 120.300 -0.067 0.000 2.485 170 Y HA 0.670 5.233 4.550 0.021 0.000 0.345 170 Y C 0.582 176.437 175.900 -0.076 0.000 0.998 170 Y CA -0.512 57.556 58.100 -0.054 0.000 1.059 170 Y CB 2.605 41.025 38.460 -0.067 0.000 1.234 170 Y HN 0.589 nan 8.280 nan 0.000 0.461 171 T N 3.907 118.537 114.554 0.127 0.000 2.792 171 T HA 0.719 5.079 4.350 0.017 0.000 0.280 171 T C -1.224 173.454 174.700 -0.035 0.000 0.990 171 T CA -0.401 61.714 62.100 0.024 0.000 0.960 171 T CB -0.034 68.847 68.868 0.021 0.000 0.939 171 T HN 0.402 nan 8.240 nan 0.000 0.439 172 I N 4.339 124.821 120.570 -0.147 0.000 2.389 172 I HA 0.537 4.717 4.170 0.017 0.000 0.288 172 I C 0.704 176.590 176.117 -0.386 0.000 0.999 172 I CA -0.413 60.698 61.300 -0.315 0.000 1.129 172 I CB 1.989 39.655 38.000 -0.557 0.000 1.288 172 I HN 0.721 nan 8.210 nan 0.000 0.444 173 G N 4.295 112.989 108.800 -0.177 0.000 2.368 173 G HA2 0.529 4.499 3.960 0.017 0.000 0.320 173 G HA3 0.529 4.499 3.960 0.017 0.000 0.320 173 G C -0.932 173.920 174.900 -0.079 0.000 1.158 173 G CA -0.386 44.632 45.100 -0.136 0.000 0.912 173 G HN 0.597 nan 8.290 nan 0.000 0.456 174 E N 1.873 121.897 120.200 -0.292 0.000 2.151 174 E HA 0.525 4.886 4.350 0.017 0.000 0.275 174 E C -1.311 175.108 176.600 -0.303 0.000 0.936 174 E CA -0.681 55.732 56.400 0.020 0.000 0.777 174 E CB 0.929 30.771 29.700 0.238 0.000 1.108 174 E HN 0.253 nan 8.360 nan 0.000 0.401 175 F N 3.821 123.816 119.950 0.074 0.000 2.460 175 F HA 0.176 4.712 4.527 0.015 0.000 0.341 175 F C -0.332 175.468 175.800 -0.001 0.000 1.130 175 F CA -1.126 56.891 58.000 0.028 0.000 0.962 175 F CB 1.309 40.314 39.000 0.007 0.000 1.171 175 F HN 0.351 nan 8.300 nan 0.000 0.436 176 D N 5.001 125.462 120.400 0.102 0.000 2.325 176 D HA 0.256 4.906 4.640 0.017 0.000 0.251 176 D C -0.402 175.848 176.300 -0.083 0.000 1.196 176 D CA -0.011 53.973 54.000 -0.026 0.000 0.866 176 D CB 1.136 41.938 40.800 0.004 0.000 1.101 176 D HN 0.377 nan 8.370 nan 0.000 0.476 177 L N 1.689 122.778 121.223 -0.223 0.000 2.344 177 L HA 0.352 4.702 4.340 0.017 0.000 0.272 177 L C -0.569 176.029 176.870 -0.453 0.000 1.035 177 L CA -1.152 53.596 54.840 -0.153 0.000 0.807 177 L CB 0.943 42.976 42.059 -0.043 0.000 1.237 177 L HN 0.346 nan 8.230 nan 0.000 0.442 178 Y N 2.409 122.781 120.300 0.121 0.000 2.658 178 Y HA 0.442 5.004 4.550 0.020 0.000 0.362 178 Y C -0.091 175.895 175.900 0.143 0.000 1.017 178 Y CA -0.360 57.812 58.100 0.120 0.000 1.134 178 Y CB 0.499 39.018 38.460 0.098 0.000 1.144 178 Y HN 0.337 nan 8.280 nan 0.000 0.655 179 I N 4.315 125.018 120.570 0.220 0.000 2.325 179 I HA 0.286 4.466 4.170 0.017 0.000 0.291 179 I C -2.272 174.078 176.117 0.389 0.000 1.019 179 I CA -2.047 59.402 61.300 0.249 0.000 1.302 179 I CB 1.145 39.184 38.000 0.065 0.000 1.401 179 I HN 0.171 nan 8.210 nan 0.000 0.485 180 P HA 0.171 nan 4.420 nan 0.000 0.269 180 P C -0.934 176.540 177.300 0.290 0.000 1.215 180 P CA -0.278 63.003 63.100 0.302 0.000 0.780 180 P CB 0.643 32.533 31.700 0.317 0.000 0.898 181 K N 0.780 121.257 120.400 0.130 0.000 2.208 181 K HA 0.669 5.000 4.320 0.017 0.000 0.247 181 K C 0.380 176.971 176.600 -0.015 0.000 0.953 181 K CA -0.781 55.492 56.287 -0.024 0.000 0.837 181 K CB 1.779 34.184 32.500 -0.158 0.000 1.131 181 K HN 0.546 nan 8.250 nan 0.000 0.431 182 G N 0.789 109.559 108.800 -0.051 0.000 2.613 182 G HA2 0.265 4.235 3.960 0.017 0.000 0.303 182 G HA3 0.265 4.235 3.960 0.017 0.000 0.303 182 G C -1.930 172.941 174.900 -0.048 0.000 1.312 182 G CA -1.289 43.788 45.100 -0.039 0.000 1.036 182 G HN 0.321 nan 8.290 nan 0.000 0.513 183 P HA -0.029 nan 4.420 nan 0.000 0.221 183 P C 0.917 178.192 177.300 -0.042 0.000 1.145 183 P CA 1.237 64.316 63.100 -0.034 0.000 0.795 183 P CB 0.165 31.850 31.700 -0.024 0.000 0.775 184 D N -1.808 118.563 120.400 -0.048 0.000 2.349 184 D HA 0.079 4.729 4.640 0.017 0.000 0.224 184 D C 1.440 177.698 176.300 -0.070 0.000 1.029 184 D CA 0.543 54.513 54.000 -0.050 0.000 0.879 184 D CB -1.002 39.772 40.800 -0.044 0.000 0.906 184 D HN 0.204 nan 8.370 nan 0.000 0.528 185 G N 0.111 108.856 108.800 -0.092 0.000 2.184 185 G HA2 -0.318 3.652 3.960 0.017 0.000 0.264 185 G HA3 -0.318 3.652 3.960 0.017 0.000 0.264 185 G C 0.173 174.946 174.900 -0.211 0.000 0.975 185 G CA 0.344 45.363 45.100 -0.135 0.000 0.642 185 G HN 0.482 nan 8.290 nan 0.000 0.536 186 K N -0.366 119.932 120.400 -0.171 0.000 2.098 186 K HA 0.522 4.852 4.320 0.017 0.000 0.258 186 K C -0.142 176.336 176.600 -0.203 0.000 0.973 186 K CA -0.893 55.285 56.287 -0.180 0.000 0.898 186 K CB 0.927 33.386 32.500 -0.069 0.000 1.057 186 K HN 0.114 nan 8.250 nan 0.000 0.447 187 Y N 1.801 122.113 120.300 0.020 0.000 2.497 187 Y HA -0.028 4.531 4.550 0.014 0.000 0.334 187 Y C 0.865 176.752 175.900 -0.022 0.000 1.199 187 Y CA 0.369 58.489 58.100 0.034 0.000 1.425 187 Y CB 0.322 38.832 38.460 0.084 0.000 1.291 187 Y HN 0.215 nan 8.280 nan 0.000 0.562 188 K N 2.222 122.692 120.400 0.117 0.000 2.270 188 K HA 0.101 4.431 4.320 0.017 0.000 0.276 188 K C -0.903 175.557 176.600 -0.233 0.000 1.023 188 K CA -0.329 55.870 56.287 -0.147 0.000 0.955 188 K CB 0.542 32.858 32.500 -0.308 0.000 0.975 188 K HN 0.630 nan 8.250 nan 0.000 0.471 189 D N 1.581 121.778 120.400 -0.338 0.000 2.308 189 D HA 0.227 4.877 4.640 0.017 0.000 0.242 189 D C -1.469 174.603 176.300 -0.381 0.000 1.059 189 D CA -0.456 53.404 54.000 -0.233 0.000 0.830 189 D CB 0.608 41.354 40.800 -0.090 0.000 1.161 189 D HN 0.231 nan 8.370 nan 0.000 0.494 190 Y N 1.838 122.170 120.300 0.053 0.000 2.409 190 Y HA 0.499 5.059 4.550 0.017 0.000 0.339 190 Y C 1.107 177.035 175.900 0.046 0.000 1.033 190 Y CA -0.953 57.180 58.100 0.056 0.000 1.094 190 Y CB 2.185 40.691 38.460 0.077 0.000 1.210 190 Y HN 0.537 nan 8.280 nan 0.000 0.456 191 A N 1.265 124.198 122.820 0.187 0.000 1.970 191 A HA 0.075 4.405 4.320 0.017 0.000 0.216 191 A C 0.866 178.519 177.584 0.115 0.000 1.170 191 A CA 1.583 53.689 52.037 0.115 0.000 0.645 191 A CB -0.455 18.595 19.000 0.084 0.000 0.816 191 A HN 0.717 nan 8.150 nan 0.000 0.447 192 T N -5.142 109.499 114.554 0.146 0.000 2.896 192 T HA 0.470 4.830 4.350 0.017 0.000 0.297 192 T C 0.582 175.362 174.700 0.132 0.000 1.108 192 T CA -0.203 61.965 62.100 0.113 0.000 1.004 192 T CB 0.993 69.915 68.868 0.089 0.000 1.159 192 T HN 0.125 nan 8.240 nan 0.000 0.499 193 L N 2.145 123.434 121.223 0.110 0.000 1.990 193 L HA 0.054 4.404 4.340 0.017 0.000 0.213 193 L C 2.821 179.842 176.870 0.253 0.000 1.072 193 L CA 2.878 57.806 54.840 0.148 0.000 0.755 193 L CB -1.399 40.699 42.059 0.065 0.000 0.889 193 L HN 0.979 nan 8.230 nan 0.000 0.432 194 A N -1.101 121.837 122.820 0.197 0.000 1.940 194 A HA -0.257 4.073 4.320 0.017 0.000 0.219 194 A C 2.169 179.800 177.584 0.078 0.000 1.176 194 A CA 1.890 54.028 52.037 0.168 0.000 0.631 194 A CB -0.702 18.352 19.000 0.090 0.000 0.814 194 A HN 0.650 nan 8.150 nan 0.000 0.446 195 E N 0.053 120.292 120.200 0.064 0.000 2.268 195 E HA -0.123 4.237 4.350 0.017 0.000 0.195 195 E C 2.117 178.581 176.600 -0.226 0.000 0.995 195 E CA 1.126 57.547 56.400 0.034 0.000 0.836 195 E CB -0.100 29.700 29.700 0.166 0.000 0.763 195 E HN 0.826 nan 8.360 nan 0.000 0.491 196 S N -0.447 115.009 115.700 -0.406 0.000 2.496 196 S HA -0.111 4.369 4.470 0.017 0.000 0.224 196 S C 1.800 176.107 174.600 -0.488 0.000 0.996 196 S CA -0.041 57.585 58.200 -0.957 0.000 0.927 196 S CB -0.241 62.627 63.200 -0.553 0.000 0.774 196 S HN 0.367 nan 8.310 nan 0.000 0.524 197 Y N 3.035 123.039 120.300 -0.494 0.000 2.070 197 Y HA 0.018 4.578 4.550 0.017 0.000 0.280 197 Y C 2.459 178.004 175.900 -0.592 0.000 1.148 197 Y CA 1.559 59.141 58.100 -0.862 0.000 1.125 197 Y CB -1.131 36.715 38.460 -1.024 0.000 0.975 197 Y HN 0.264 nan 8.280 nan 0.000 0.492 198 G N -0.308 108.206 108.800 -0.476 0.000 2.421 198 G HA2 -0.270 3.701 3.960 0.017 0.000 0.216 198 G HA3 -0.270 3.701 3.960 0.017 0.000 0.216 198 G C 1.321 176.007 174.900 -0.357 0.000 1.171 198 G CA 1.188 46.021 45.100 -0.445 0.000 0.775 198 G HN 0.426 nan 8.290 nan 0.000 0.543 199 D N 0.065 120.325 120.400 -0.233 0.000 2.144 199 D HA -0.044 4.606 4.640 0.017 0.000 0.200 199 D C 2.748 178.980 176.300 -0.112 0.000 0.978 199 D CA 1.277 55.219 54.000 -0.097 0.000 0.833 199 D CB -0.468 40.373 40.800 0.069 0.000 0.961 199 D HN 0.221 nan 8.370 nan 0.000 0.470 200 T N 0.452 114.882 114.554 -0.207 0.000 2.777 200 T HA -0.086 4.274 4.350 0.017 0.000 0.266 200 T C 2.273 176.853 174.700 -0.199 0.000 1.040 200 T CA 0.688 62.714 62.100 -0.123 0.000 1.141 200 T CB -0.322 68.498 68.868 -0.080 0.000 0.868 200 T HN -0.033 nan 8.240 nan 0.000 0.444 201 V N 1.849 121.503 119.914 -0.434 0.000 2.324 201 V HA -0.216 3.914 4.120 0.017 0.000 0.250 201 V C 2.809 178.762 176.094 -0.234 0.000 1.060 201 V CA 1.581 63.638 62.300 -0.406 0.000 1.042 201 V CB -0.641 30.808 31.823 -0.624 0.000 0.650 201 V HN 0.415 nan 8.190 nan 0.000 0.450 202 Q N -0.392 119.295 119.800 -0.188 0.000 2.096 202 Q HA -0.148 4.202 4.340 0.017 0.000 0.204 202 Q C 2.361 178.336 176.000 -0.042 0.000 0.982 202 Q CA 1.668 57.412 55.803 -0.099 0.000 0.850 202 Q CB -0.771 27.924 28.738 -0.072 0.000 0.901 202 Q HN 0.593 nan 8.270 nan 0.000 0.422 203 V N 0.880 120.793 119.914 -0.001 0.000 2.307 203 V HA -0.263 3.867 4.120 0.017 0.000 0.245 203 V C 2.382 178.519 176.094 0.072 0.000 1.045 203 V CA 1.683 64.041 62.300 0.097 0.000 1.024 203 V CB -0.602 31.341 31.823 0.200 0.000 0.651 203 V HN 0.307 nan 8.190 nan 0.000 0.449 204 M N -0.465 119.069 119.600 -0.109 0.000 2.082 204 M HA -0.236 4.254 4.480 0.017 0.000 0.258 204 M C 2.372 178.523 176.300 -0.248 0.000 1.069 204 M CA 1.975 57.007 55.300 -0.448 0.000 1.102 204 M CB -0.570 31.756 32.600 -0.455 0.000 1.336 204 M HN 0.184 nan 8.290 nan 0.000 0.404 205 R N -0.195 120.221 120.500 -0.139 0.000 2.193 205 R HA -0.110 4.240 4.340 0.017 0.000 0.229 205 R C 2.185 178.464 176.300 -0.035 0.000 1.110 205 R CA 1.755 57.805 56.100 -0.084 0.000 0.988 205 R CB -0.817 29.440 30.300 -0.072 0.000 0.871 205 R HN 0.568 nan 8.270 nan 0.000 0.458 206 T N -1.496 113.058 114.554 -0.001 0.000 3.072 206 T HA 0.037 4.397 4.350 0.017 0.000 0.266 206 T C 1.194 175.933 174.700 0.065 0.000 1.127 206 T CA 0.418 62.541 62.100 0.038 0.000 1.107 206 T CB -0.210 68.698 68.868 0.067 0.000 0.910 206 T HN 0.319 nan 8.240 nan 0.000 0.513 207 L N -0.042 121.222 121.223 0.070 0.000 4.367 207 L HA -0.149 4.202 4.340 0.017 0.000 0.424 207 L C -0.350 176.659 176.870 0.231 0.000 1.152 207 L CA 0.707 55.621 54.840 0.124 0.000 0.974 207 L CB -2.890 39.209 42.059 0.067 0.000 2.012 207 L HN 0.366 nan 8.230 nan 0.000 0.922 208 T N 0.374 115.088 114.554 0.267 0.000 2.788 208 T HA 0.505 4.865 4.350 0.017 0.000 0.296 208 T C -2.268 172.520 174.700 0.147 0.000 1.009 208 T CA -1.201 61.005 62.100 0.177 0.000 0.949 208 T CB 1.735 70.662 68.868 0.098 0.000 0.946 208 T HN -0.128 nan 8.240 nan 0.000 0.453 209 P HA 0.171 nan 4.420 nan 0.000 0.271 209 P C 0.826 177.982 177.300 -0.239 0.000 1.216 209 P CA -0.365 62.438 63.100 -0.495 0.000 0.776 209 P CB 0.728 32.155 31.700 -0.455 0.000 0.881 210 S N 1.402 116.970 115.700 -0.220 0.000 2.414 210 S HA -0.036 4.445 4.470 0.017 0.000 0.227 210 S C 0.247 174.547 174.600 -0.499 0.000 1.022 210 S CA 0.809 58.896 58.200 -0.188 0.000 0.958 210 S CB -0.748 62.444 63.200 -0.013 0.000 0.797 210 S HN 0.577 nan 8.310 nan 0.000 0.493 211 H N -0.755 118.190 119.070 -0.207 0.000 2.961 211 H HA 0.699 5.264 4.556 0.014 0.000 0.371 211 H C -1.322 173.897 175.328 -0.182 0.000 1.190 211 H CA -0.793 55.145 56.048 -0.184 0.000 1.138 211 H CB 1.481 31.120 29.762 -0.204 0.000 1.816 211 H HN 0.109 nan 8.280 nan 0.000 0.551 212 I N 2.377 122.929 120.570 -0.031 0.000 2.468 212 I HA 0.420 4.600 4.170 0.017 0.000 0.285 212 I C -0.811 175.266 176.117 -0.067 0.000 1.039 212 I CA -1.048 60.223 61.300 -0.049 0.000 1.074 212 I CB 1.669 39.619 38.000 -0.083 0.000 1.228 212 I HN 0.355 nan 8.210 nan 0.000 0.436 213 V N 2.137 122.065 119.914 0.023 0.000 2.823 213 V HA 0.606 4.736 4.120 0.017 0.000 0.312 213 V C -0.801 175.428 176.094 0.225 0.000 1.072 213 V CA -0.727 61.577 62.300 0.008 0.000 0.937 213 V CB 2.085 33.912 31.823 0.006 0.000 1.013 213 V HN 0.343 nan 8.190 nan 0.000 0.430 214 F N 2.974 122.939 119.950 0.025 0.000 2.410 214 F HA 0.523 5.062 4.527 0.019 0.000 0.348 214 F C 1.132 176.960 175.800 0.046 0.000 1.106 214 F CA -0.662 57.362 58.000 0.039 0.000 1.163 214 F CB 0.200 39.200 39.000 0.000 0.000 1.129 214 F HN 0.831 nan 8.300 nan 0.000 0.516 215 N N 1.705 120.579 118.700 0.290 0.000 2.721 215 N HA -0.189 4.561 4.740 0.017 0.000 0.249 215 N C 1.023 176.536 175.510 0.005 0.000 1.072 215 N CA 1.295 54.422 53.050 0.127 0.000 0.710 215 N CB -1.290 37.249 38.487 0.087 0.000 0.993 215 N HN 1.073 nan 8.380 nan 0.000 0.547 216 G N -1.699 107.067 108.800 -0.056 0.000 2.176 216 G HA2 -0.350 3.620 3.960 0.017 0.000 0.253 216 G HA3 -0.350 3.620 3.960 0.017 0.000 0.253 216 G C 0.005 174.836 174.900 -0.114 0.000 0.979 216 G CA 0.768 45.763 45.100 -0.176 0.000 0.641 216 G HN 0.726 nan 8.290 nan 0.000 0.530 217 K N -0.134 120.230 120.400 -0.058 0.000 2.557 217 K HA 0.509 4.839 4.320 0.017 0.000 0.261 217 K C 0.086 176.646 176.600 -0.066 0.000 0.932 217 K CA -0.755 55.486 56.287 -0.077 0.000 0.829 217 K CB 2.012 34.471 32.500 -0.067 0.000 1.358 217 K HN 0.181 nan 8.250 nan 0.000 0.430 218 V N 2.834 122.697 119.914 -0.085 0.000 2.584 218 V HA 0.086 4.216 4.120 0.017 0.000 0.303 218 V C 1.375 177.420 176.094 -0.081 0.000 1.035 218 V CA 1.758 64.006 62.300 -0.087 0.000 1.172 218 V CB 0.360 32.149 31.823 -0.057 0.000 0.896 218 V HN 1.097 nan 8.190 nan 0.000 0.486 219 G N 3.956 112.691 108.800 -0.109 0.000 2.168 219 G HA2 -0.246 3.724 3.960 0.017 0.000 0.257 219 G HA3 -0.246 3.724 3.960 0.017 0.000 0.257 219 G C 1.002 175.859 174.900 -0.072 0.000 0.997 219 G CA 0.537 45.570 45.100 -0.112 0.000 0.708 219 G HN 1.421 nan 8.290 nan 0.000 0.520 220 A N -0.461 122.336 122.820 -0.038 0.000 1.892 220 A HA 0.127 4.457 4.320 0.017 0.000 0.218 220 A C 1.810 179.392 177.584 -0.002 0.000 1.188 220 A CA 1.613 53.645 52.037 -0.008 0.000 0.631 220 A CB -0.189 18.824 19.000 0.023 0.000 0.822 220 A HN 0.997 nan 8.150 nan 0.000 0.447 221 L N 1.478 122.706 121.223 0.009 0.000 2.865 221 L HA 0.227 4.577 4.340 0.017 0.000 0.233 221 L C 0.167 177.007 176.870 -0.050 0.000 1.320 221 L CA -0.100 54.743 54.840 0.006 0.000 1.225 221 L CB -0.680 41.424 42.059 0.073 0.000 1.542 221 L HN 0.491 nan 8.230 nan 0.000 0.432 222 T N -3.973 110.547 114.554 -0.056 0.000 2.864 222 T HA 0.774 5.134 4.350 0.017 0.000 0.299 222 T C 0.539 175.260 174.700 0.035 0.000 1.166 222 T CA -0.026 62.047 62.100 -0.044 0.000 1.007 222 T CB 2.515 71.290 68.868 -0.155 0.000 1.219 222 T HN 0.390 nan 8.240 nan 0.000 0.506 223 G N 1.434 110.290 108.800 0.094 0.000 2.591 223 G HA2 -0.086 3.884 3.960 0.017 0.000 0.298 223 G HA3 -0.086 3.884 3.960 0.017 0.000 0.298 223 G C 1.281 176.212 174.900 0.053 0.000 1.195 223 G CA 1.094 46.236 45.100 0.070 0.000 0.989 223 G HN 1.933 nan 8.290 nan 0.000 0.551 224 A N -0.315 122.528 122.820 0.038 0.000 2.121 224 A HA 0.112 4.442 4.320 0.017 0.000 0.218 224 A C 1.893 179.497 177.584 0.032 0.000 1.154 224 A CA 2.401 54.459 52.037 0.035 0.000 0.679 224 A CB -0.296 18.722 19.000 0.030 0.000 0.795 224 A HN 0.951 nan 8.150 nan 0.000 0.458 225 N N -0.609 118.106 118.700 0.026 0.000 2.238 225 N HA 0.333 5.083 4.740 0.017 0.000 0.222 225 N C 0.196 175.705 175.510 -0.002 0.000 1.133 225 N CA 0.478 53.538 53.050 0.016 0.000 0.854 225 N CB -0.070 38.425 38.487 0.013 0.000 1.041 225 N HN 0.345 nan 8.380 nan 0.000 0.510 226 A N 0.533 123.362 122.820 0.016 0.000 2.483 226 A HA 0.236 4.566 4.320 0.017 0.000 0.238 226 A C 0.318 177.857 177.584 -0.075 0.000 1.070 226 A CA -0.167 51.879 52.037 0.016 0.000 0.770 226 A CB 0.043 19.097 19.000 0.090 0.000 1.008 226 A HN 0.390 nan 8.150 nan 0.000 0.497 227 L N 1.455 122.564 121.223 -0.189 0.000 2.467 227 L HA 0.389 4.739 4.340 0.017 0.000 0.270 227 L C 1.035 177.785 176.870 -0.199 0.000 1.205 227 L CA 0.096 54.653 54.840 -0.472 0.000 0.828 227 L CB 0.327 41.908 42.059 -0.796 0.000 1.101 227 L HN 0.922 nan 8.230 nan 0.000 0.479 228 T N -0.698 113.816 114.554 -0.067 0.000 2.906 228 T HA 0.896 5.256 4.350 0.017 0.000 0.295 228 T C -0.612 174.139 174.700 0.083 0.000 1.075 228 T CA -0.420 61.695 62.100 0.024 0.000 1.005 228 T CB 2.443 71.350 68.868 0.065 0.000 1.136 228 T HN 0.923 nan 8.240 nan 0.000 0.498 229 A N 1.340 124.118 122.820 -0.070 0.000 2.511 229 A HA 0.808 5.138 4.320 0.017 0.000 0.293 229 A C -1.694 175.818 177.584 -0.121 0.000 1.098 229 A CA -1.147 50.838 52.037 -0.088 0.000 0.643 229 A CB 1.114 19.994 19.000 -0.199 0.000 1.302 229 A HN 0.888 nan 8.150 nan 0.000 0.446 230 K N 0.066 120.437 120.400 -0.048 0.000 2.395 230 K HA 0.605 4.935 4.320 0.017 0.000 0.247 230 K C -0.953 175.679 176.600 0.053 0.000 0.973 230 K CA -0.928 55.357 56.287 -0.003 0.000 0.828 230 K CB 2.329 34.849 32.500 0.033 0.000 1.272 230 K HN 0.434 nan 8.250 nan 0.000 0.439 231 V N 1.702 121.662 119.914 0.077 0.000 2.584 231 V HA 0.031 4.162 4.120 0.017 0.000 0.303 231 V C 1.370 177.516 176.094 0.087 0.000 1.035 231 V CA 1.975 64.346 62.300 0.117 0.000 1.172 231 V CB 0.084 31.966 31.823 0.097 0.000 0.896 231 V HN 1.177 nan 8.190 nan 0.000 0.486 232 G N 3.592 112.441 108.800 0.082 0.000 2.213 232 G HA2 -0.225 3.745 3.960 0.017 0.000 0.236 232 G HA3 -0.225 3.745 3.960 0.017 0.000 0.236 232 G C 0.160 175.097 174.900 0.062 0.000 0.991 232 G CA 0.241 45.369 45.100 0.046 0.000 0.629 232 G HN 0.750 nan 8.290 nan 0.000 0.517 233 E N 1.105 121.373 120.200 0.114 0.000 2.283 233 E HA 0.560 4.920 4.350 0.017 0.000 0.278 233 E C -0.330 176.355 176.600 0.142 0.000 1.027 233 E CA -0.169 56.310 56.400 0.133 0.000 0.843 233 E CB 0.622 30.411 29.700 0.149 0.000 1.062 233 E HN 0.103 nan 8.360 nan 0.000 0.401 234 T N 3.600 118.216 114.554 0.103 0.000 2.749 234 T HA 0.343 4.703 4.350 0.017 0.000 0.287 234 T C -0.469 174.305 174.700 0.124 0.000 0.970 234 T CA -0.723 61.423 62.100 0.077 0.000 0.980 234 T CB 0.813 69.730 68.868 0.081 0.000 0.924 234 T HN 0.371 nan 8.240 nan 0.000 0.456 235 V N 2.416 122.414 119.914 0.139 0.000 2.581 235 V HA 0.803 4.934 4.120 0.017 0.000 0.303 235 V C -0.582 175.544 176.094 0.052 0.000 1.041 235 V CA -1.244 61.138 62.300 0.137 0.000 0.907 235 V CB 1.529 33.536 31.823 0.306 0.000 0.994 235 V HN 0.682 nan 8.190 nan 0.000 0.442 236 L N 5.196 126.354 121.223 -0.108 0.000 2.272 236 L HA 0.614 4.964 4.340 0.017 0.000 0.289 236 L C -0.667 176.148 176.870 -0.092 0.000 1.032 236 L CA -0.181 54.531 54.840 -0.214 0.000 0.810 236 L CB 1.011 42.606 42.059 -0.773 0.000 1.205 236 L HN 0.748 nan 8.230 nan 0.000 0.422 237 L N 7.048 128.278 121.223 0.013 0.000 2.277 237 L HA 0.470 4.820 4.340 0.017 0.000 0.284 237 L C -0.465 176.470 176.870 0.108 0.000 1.028 237 L CA -0.361 54.505 54.840 0.043 0.000 0.835 237 L CB 1.016 43.073 42.059 -0.004 0.000 1.215 237 L HN 0.558 nan 8.230 nan 0.000 0.425 238 I N 2.449 123.054 120.570 0.058 0.000 2.371 238 I HA 0.206 4.386 4.170 0.017 0.000 0.290 238 I C -0.193 175.984 176.117 0.100 0.000 1.028 238 I CA -0.193 61.152 61.300 0.076 0.000 1.345 238 I CB 0.812 38.816 38.000 0.006 0.000 1.407 238 I HN 0.537 nan 8.210 nan 0.000 0.501 239 H N 4.560 123.668 119.070 0.064 0.000 2.727 239 H HA 0.452 5.017 4.556 0.016 0.000 0.330 239 H C -0.685 174.616 175.328 -0.046 0.000 0.986 239 H CA -0.499 55.564 56.048 0.026 0.000 1.251 239 H CB 1.179 31.017 29.762 0.126 0.000 1.493 239 H HN 0.660 nan 8.280 nan 0.000 0.515 240 S N 4.625 120.290 115.700 -0.057 0.000 2.501 240 S HA 0.416 4.896 4.470 0.017 0.000 0.301 240 S C -0.674 173.844 174.600 -0.136 0.000 1.096 240 S CA -0.981 57.161 58.200 -0.097 0.000 1.063 240 S CB 2.210 65.301 63.200 -0.182 0.000 1.042 240 S HN 0.640 nan 8.310 nan 0.000 0.494 241 Q N 1.096 120.813 119.800 -0.139 0.000 2.444 241 Q HA 0.479 4.829 4.340 0.017 0.000 0.251 241 Q C 0.065 175.948 176.000 -0.195 0.000 0.939 241 Q CA -0.421 55.263 55.803 -0.198 0.000 0.740 241 Q CB 1.600 30.271 28.738 -0.113 0.000 1.308 241 Q HN 0.960 nan 8.270 nan 0.000 0.461 242 A N 3.134 125.796 122.820 -0.264 0.000 2.167 242 A HA -0.030 4.301 4.320 0.017 0.000 0.214 242 A C 1.185 178.672 177.584 -0.163 0.000 1.151 242 A CA 1.470 53.379 52.037 -0.213 0.000 0.735 242 A CB 0.142 18.992 19.000 -0.251 0.000 0.802 242 A HN 0.629 nan 8.150 nan 0.000 0.467 243 N N -1.828 116.800 118.700 -0.119 0.000 2.218 243 N HA 0.138 4.888 4.740 0.017 0.000 0.224 243 N C 0.100 175.602 175.510 -0.014 0.000 1.248 243 N CA -0.001 53.016 53.050 -0.054 0.000 0.875 243 N CB 0.571 39.056 38.487 -0.002 0.000 1.165 243 N HN 0.326 nan 8.380 nan 0.000 0.485 244 R N 0.229 120.711 120.500 -0.031 0.000 2.668 244 R HA 0.251 4.601 4.340 0.017 0.000 0.272 244 R C -1.516 174.743 176.300 -0.068 0.000 1.019 244 R CA -0.622 55.472 56.100 -0.009 0.000 0.894 244 R CB 0.941 31.266 30.300 0.042 0.000 1.228 244 R HN 0.018 nan 8.270 nan 0.000 0.460 245 D N 1.240 121.596 120.400 -0.073 0.000 2.400 245 D HA 0.122 4.772 4.640 0.017 0.000 0.238 245 D C -0.120 176.076 176.300 -0.173 0.000 1.157 245 D CA 0.723 54.595 54.000 -0.214 0.000 0.889 245 D CB 1.485 42.229 40.800 -0.093 0.000 1.199 245 D HN 0.437 nan 8.370 nan 0.000 0.436 246 T N -0.594 113.772 114.554 -0.313 0.000 2.816 246 T HA 0.564 4.924 4.350 0.017 0.000 0.299 246 T C -1.484 173.070 174.700 -0.243 0.000 1.230 246 T CA -1.002 60.980 62.100 -0.198 0.000 1.007 246 T CB 1.118 69.901 68.868 -0.140 0.000 1.289 246 T HN 0.527 nan 8.240 nan 0.000 0.508 247 R N 1.886 122.282 120.500 -0.174 0.000 2.629 247 R HA 0.412 4.762 4.340 0.017 0.000 0.275 247 R C -3.206 172.868 176.300 -0.377 0.000 1.719 247 R CA -1.761 54.256 56.100 -0.138 0.000 1.472 247 R CB 0.737 31.082 30.300 0.075 0.000 1.237 247 R HN 0.308 nan 8.270 nan 0.000 0.589 248 P HA 0.032 nan 4.420 nan 0.000 0.269 248 P C -1.072 175.543 177.300 -1.142 0.000 1.209 248 P CA 0.168 62.645 63.100 -1.039 0.000 0.776 248 P CB 0.466 31.404 31.700 -1.270 0.000 0.876 249 H N 1.469 120.024 119.070 -0.858 0.000 3.029 249 H HA 0.564 5.129 4.556 0.015 0.000 0.358 249 H C -1.940 173.291 175.328 -0.161 0.000 1.129 249 H CA -0.873 54.882 56.048 -0.488 0.000 1.230 249 H CB 0.803 30.491 29.762 -0.124 0.000 1.827 249 H HN 0.176 nan 8.280 nan 0.000 0.530 250 L N 6.398 127.321 121.223 -0.499 0.000 2.276 250 L HA 0.446 4.796 4.340 0.017 0.000 0.286 250 L C -0.997 175.635 176.870 -0.397 0.000 1.024 250 L CA -0.324 54.431 54.840 -0.143 0.000 0.826 250 L CB 0.302 42.360 42.059 -0.002 0.000 1.211 250 L HN 0.660 nan 8.230 nan 0.000 0.422 251 I N 6.510 127.067 120.570 -0.021 0.000 2.581 251 I HA 0.222 4.402 4.170 0.017 0.000 0.285 251 I C 1.438 177.629 176.117 0.124 0.000 1.129 251 I CA 0.916 62.295 61.300 0.133 0.000 1.397 251 I CB 0.112 38.269 38.000 0.262 0.000 1.399 251 I HN 0.941 nan 8.210 nan 0.000 0.537 252 G N 4.192 113.027 108.800 0.058 0.000 2.176 252 G HA2 -0.173 3.797 3.960 0.017 0.000 0.253 252 G HA3 -0.173 3.797 3.960 0.017 0.000 0.253 252 G C 0.318 175.323 174.900 0.174 0.000 0.979 252 G CA -0.109 45.031 45.100 0.067 0.000 0.641 252 G HN 0.991 nan 8.290 nan 0.000 0.530 253 G N -1.551 107.229 108.800 -0.034 0.000 3.251 253 G HA2 0.782 4.752 3.960 0.017 0.000 0.248 253 G HA3 0.782 4.752 3.960 0.017 0.000 0.248 253 G C -0.958 173.436 174.900 -0.843 0.000 1.320 253 G CA -0.306 44.576 45.100 -0.364 0.000 0.982 253 G HN 0.592 nan 8.290 nan 0.000 0.575 254 H N -2.541 116.100 119.070 -0.715 0.000 2.960 254 H HA 0.545 5.112 4.556 0.019 0.000 0.323 254 H C 0.065 175.222 175.328 -0.284 0.000 1.326 254 H CA -0.113 55.780 56.048 -0.259 0.000 1.124 254 H CB 1.758 31.477 29.762 -0.072 0.000 1.853 254 H HN 0.789 nan 8.280 nan 0.000 0.536 255 G N 0.345 109.140 108.800 -0.009 0.000 2.393 255 G HA2 0.109 4.079 3.960 0.017 0.000 0.311 255 G HA3 0.109 4.079 3.960 0.017 0.000 0.311 255 G C -0.116 174.647 174.900 -0.229 0.000 1.067 255 G CA -0.321 44.545 45.100 -0.389 0.000 1.000 255 G HN 0.590 nan 8.290 nan 0.000 0.422 256 D N 2.043 122.380 120.400 -0.106 0.000 2.097 256 D HA -0.046 4.604 4.640 0.017 0.000 0.195 256 D C -0.033 175.872 176.300 -0.659 0.000 0.989 256 D CA 1.199 55.018 54.000 -0.302 0.000 0.827 256 D CB 0.238 40.925 40.800 -0.187 0.000 0.966 256 D HN 0.576 nan 8.370 nan 0.000 0.456 257 W N -0.312 120.858 121.300 -0.216 0.000 2.830 257 W HA 0.472 5.143 4.660 0.017 0.000 0.335 257 W C -1.232 174.980 176.519 -0.511 0.000 1.043 257 W CA -0.729 56.383 57.345 -0.387 0.000 1.239 257 W CB 1.726 30.965 29.460 -0.368 0.000 1.378 257 W HN -0.467 nan 8.180 nan 0.000 0.456 258 V N 2.924 122.616 119.914 -0.371 0.000 2.638 258 V HA 0.396 4.526 4.120 0.017 0.000 0.306 258 V C -0.842 175.045 176.094 -0.345 0.000 1.052 258 V CA -0.887 61.177 62.300 -0.393 0.000 0.885 258 V CB 1.891 33.365 31.823 -0.582 0.000 0.999 258 V HN 0.533 nan 8.190 nan 0.000 0.424 259 W N 4.257 125.553 121.300 -0.007 0.000 2.296 259 W HA 0.306 4.975 4.660 0.016 0.000 0.333 259 W C 1.205 177.719 176.519 -0.008 0.000 0.931 259 W CA -0.370 56.989 57.345 0.024 0.000 1.538 259 W CB 1.059 30.558 29.460 0.065 0.000 1.417 259 W HN 0.965 nan 8.180 nan 0.000 0.380 260 E N -0.183 120.116 120.200 0.165 0.000 2.152 260 E HA -0.166 4.194 4.350 0.017 0.000 0.192 260 E C 1.587 178.271 176.600 0.141 0.000 0.983 260 E CA 1.763 58.280 56.400 0.195 0.000 0.818 260 E CB -0.160 29.696 29.700 0.260 0.000 0.758 260 E HN 0.178 nan 8.360 nan 0.000 0.467 261 T N -3.006 111.614 114.554 0.110 0.000 3.113 261 T HA 0.288 4.648 4.350 0.017 0.000 0.256 261 T C 1.514 176.176 174.700 -0.065 0.000 1.131 261 T CA 0.242 62.364 62.100 0.036 0.000 1.074 261 T CB 0.295 69.188 68.868 0.042 0.000 0.944 261 T HN 0.466 nan 8.240 nan 0.000 0.516 262 G N 1.486 110.259 108.800 -0.045 0.000 2.137 262 G HA2 -0.177 3.793 3.960 0.017 0.000 0.237 262 G HA3 -0.177 3.793 3.960 0.017 0.000 0.237 262 G C -0.255 174.260 174.900 -0.641 0.000 1.002 262 G CA -0.262 44.670 45.100 -0.281 0.000 0.702 262 G HN 0.532 nan 8.290 nan 0.000 0.515 263 K N -0.090 120.063 120.400 -0.412 0.000 2.559 263 K HA 0.512 4.842 4.320 0.017 0.000 0.249 263 K C 0.323 176.778 176.600 -0.242 0.000 0.958 263 K CA -1.152 54.864 56.287 -0.451 0.000 0.901 263 K CB 0.763 33.130 32.500 -0.222 0.000 1.124 263 K HN -0.020 nan 8.250 nan 0.000 0.437 264 F N 0.758 120.549 119.950 -0.265 0.000 2.604 264 F HA -0.029 4.508 4.527 0.016 0.000 0.298 264 F C 1.926 177.703 175.800 -0.039 0.000 1.131 264 F CA 0.394 58.153 58.000 -0.401 0.000 1.457 264 F CB -0.515 38.185 39.000 -0.500 0.000 1.095 264 F HN 0.616 nan 8.300 nan 0.000 0.574 265 A N -0.797 122.121 122.820 0.164 0.000 2.167 265 A HA -0.002 4.328 4.320 0.017 0.000 0.214 265 A C 1.013 178.698 177.584 0.168 0.000 1.151 265 A CA 0.217 52.343 52.037 0.149 0.000 0.735 265 A CB -0.577 18.485 19.000 0.102 0.000 0.802 265 A HN 0.142 nan 8.150 nan 0.000 0.467 266 N N 1.397 120.232 118.700 0.224 0.000 2.498 266 N HA 0.311 5.062 4.740 0.017 0.000 0.287 266 N C -2.968 172.712 175.510 0.283 0.000 1.097 266 N CA -1.443 51.736 53.050 0.216 0.000 0.973 266 N CB 0.719 39.324 38.487 0.196 0.000 1.153 266 N HN 0.123 nan 8.380 nan 0.000 0.472 267 P HA 0.140 nan 4.420 nan 0.000 0.268 267 P C -2.474 174.762 177.300 -0.107 0.000 1.204 267 P CA -0.751 62.372 63.100 0.038 0.000 0.768 267 P CB -0.043 31.660 31.700 0.006 0.000 0.842 268 P HA 0.183 nan 4.420 nan 0.000 0.276 268 P C -0.362 176.839 177.300 -0.164 0.000 1.252 268 P CA -0.173 62.491 63.100 -0.727 0.000 0.802 268 P CB 0.954 31.820 31.700 -1.389 0.000 1.035 269 Q N 0.404 120.122 119.800 -0.136 0.000 2.214 269 Q HA 0.379 4.729 4.340 0.017 0.000 0.251 269 Q C 0.325 176.275 176.000 -0.083 0.000 0.936 269 Q CA -0.665 55.122 55.803 -0.027 0.000 0.894 269 Q CB 1.626 30.333 28.738 -0.052 0.000 1.252 269 Q HN 0.469 nan 8.270 nan 0.000 0.448 270 R N 0.182 120.550 120.500 -0.220 0.000 2.787 270 R HA 0.403 4.753 4.340 0.017 0.000 0.271 270 R C -0.775 175.310 176.300 -0.358 0.000 0.993 270 R CA -0.629 55.124 56.100 -0.578 0.000 0.993 270 R CB 1.041 30.677 30.300 -1.106 0.000 1.155 270 R HN 0.523 nan 8.270 nan 0.000 0.486 271 D N 0.268 120.443 120.400 -0.376 0.000 3.041 271 D HA -0.142 4.508 4.640 0.017 0.000 0.220 271 D C -0.245 176.031 176.300 -0.039 0.000 1.157 271 D CA 0.895 54.755 54.000 -0.233 0.000 0.876 271 D CB -1.012 39.642 40.800 -0.244 0.000 1.107 271 D HN 0.484 nan 8.370 nan 0.000 0.422 272 L N 1.011 122.230 121.223 -0.007 0.000 2.485 272 L HA 0.021 4.371 4.340 0.017 0.000 0.275 272 L C 2.235 179.301 176.870 0.327 0.000 1.207 272 L CA 0.394 55.326 54.840 0.154 0.000 0.855 272 L CB 0.385 42.556 42.059 0.186 0.000 1.114 272 L HN 0.131 nan 8.230 nan 0.000 0.485 273 E N 0.555 120.941 120.200 0.311 0.000 2.102 273 E HA 0.032 4.392 4.350 0.017 0.000 0.190 273 E C -0.139 176.695 176.600 0.391 0.000 0.971 273 E CA 0.472 57.059 56.400 0.310 0.000 0.821 273 E CB 0.281 30.109 29.700 0.213 0.000 0.777 273 E HN 0.607 nan 8.360 nan 0.000 0.460 274 T N 0.829 115.573 114.554 0.316 0.000 2.952 274 T HA 0.428 4.788 4.350 0.017 0.000 0.305 274 T C -1.484 173.403 174.700 0.311 0.000 1.064 274 T CA -0.898 61.289 62.100 0.145 0.000 1.008 274 T CB 1.102 69.954 68.868 -0.026 0.000 1.078 274 T HN 0.379 nan 8.240 nan 0.000 0.459 275 W N 1.629 122.982 121.300 0.088 0.000 3.075 275 W HA 0.884 5.555 4.660 0.019 0.000 0.334 275 W C -1.496 175.123 176.519 0.166 0.000 1.288 275 W CA -1.413 55.995 57.345 0.105 0.000 1.095 275 W CB 0.703 30.214 29.460 0.084 0.000 1.564 275 W HN 0.487 nan 8.180 nan 0.000 0.629 276 F N 2.654 122.722 119.950 0.196 0.000 2.539 276 F HA 0.491 5.027 4.527 0.016 0.000 0.328 276 F C -1.069 174.776 175.800 0.075 0.000 1.148 276 F CA -1.870 56.162 58.000 0.053 0.000 0.940 276 F CB 0.865 39.894 39.000 0.049 0.000 1.194 276 F HN 0.135 nan 8.300 nan 0.000 0.438 277 I N 6.289 126.587 120.570 -0.453 0.000 2.307 277 I HA 0.340 4.520 4.170 0.017 0.000 0.289 277 I C 0.197 175.920 176.117 -0.656 0.000 1.021 277 I CA -0.591 60.484 61.300 -0.374 0.000 1.224 277 I CB 1.060 38.927 38.000 -0.220 0.000 1.376 277 I HN 0.531 nan 8.210 nan 0.000 0.470 278 R N 3.526 123.744 120.500 -0.469 0.000 2.537 278 R HA 0.276 4.626 4.340 0.017 0.000 0.280 278 R C 0.882 177.063 176.300 -0.197 0.000 1.058 278 R CA -0.165 55.731 56.100 -0.340 0.000 1.057 278 R CB 0.272 30.522 30.300 -0.082 0.000 0.973 278 R HN 0.814 nan 8.270 nan 0.000 0.438 279 G N 0.847 109.554 108.800 -0.154 0.000 2.265 279 G HA2 0.284 4.254 3.960 0.017 0.000 0.240 279 G HA3 0.284 4.254 3.960 0.017 0.000 0.240 279 G C 0.873 175.754 174.900 -0.030 0.000 1.270 279 G CA 0.222 45.272 45.100 -0.083 0.000 0.901 279 G HN 0.847 nan 8.290 nan 0.000 0.507 280 G N 0.341 109.129 108.800 -0.019 0.000 2.142 280 G HA2 0.116 4.086 3.960 0.017 0.000 0.225 280 G HA3 0.116 4.086 3.960 0.017 0.000 0.225 280 G C 0.359 175.348 174.900 0.148 0.000 1.015 280 G CA 0.782 45.940 45.100 0.097 0.000 0.716 280 G HN 2.196 nan 8.290 nan 0.000 0.508 281 S N -1.676 114.037 115.700 0.023 0.000 2.638 281 S HA 0.963 5.444 4.470 0.017 0.000 0.274 281 S C -0.410 174.160 174.600 -0.050 0.000 1.157 281 S CA 0.204 58.412 58.200 0.014 0.000 0.826 281 S CB 2.157 65.350 63.200 -0.013 0.000 1.139 281 S HN 1.990 nan 8.310 nan 0.000 0.474 282 A N 0.193 122.970 122.820 -0.072 0.000 2.365 282 A HA 0.955 5.285 4.320 0.017 0.000 0.318 282 A C 0.200 177.740 177.584 -0.073 0.000 1.091 282 A CA -0.379 51.617 52.037 -0.067 0.000 0.763 282 A CB 1.162 20.110 19.000 -0.086 0.000 1.248 282 A HN 1.617 nan 8.150 nan 0.000 0.442 283 G N -0.567 108.250 108.800 0.028 0.000 2.714 283 G HA2 0.860 4.830 3.960 0.017 0.000 0.292 283 G HA3 0.860 4.830 3.960 0.017 0.000 0.292 283 G C -0.729 174.264 174.900 0.155 0.000 1.308 283 G CA -0.180 44.970 45.100 0.083 0.000 0.964 283 G HN 1.832 nan 8.290 nan 0.000 0.484 284 A N -1.238 121.714 122.820 0.220 0.000 2.488 284 A HA 0.903 5.233 4.320 0.017 0.000 0.298 284 A C -0.568 177.180 177.584 0.274 0.000 1.044 284 A CA 0.020 52.213 52.037 0.260 0.000 0.693 284 A CB 1.564 20.729 19.000 0.275 0.000 1.272 284 A HN 2.149 nan 8.150 nan 0.000 0.402 285 A N 1.821 124.728 122.820 0.145 0.000 2.371 285 A HA 0.767 5.097 4.320 0.017 0.000 0.311 285 A C -1.010 176.611 177.584 0.061 0.000 1.068 285 A CA -0.395 51.607 52.037 -0.058 0.000 0.744 285 A CB 0.880 19.592 19.000 -0.480 0.000 1.239 285 A HN 0.862 nan 8.150 nan 0.000 0.435 286 L N 1.916 123.202 121.223 0.105 0.000 2.322 286 L HA 0.606 4.956 4.340 0.017 0.000 0.279 286 L C -0.883 176.053 176.870 0.110 0.000 1.036 286 L CA -0.627 54.297 54.840 0.140 0.000 0.807 286 L CB 1.492 43.706 42.059 0.259 0.000 1.226 286 L HN 0.780 nan 8.230 nan 0.000 0.433 287 Y N 0.944 121.183 120.300 -0.103 0.000 2.479 287 Y HA 0.392 4.952 4.550 0.017 0.000 0.338 287 Y C -0.774 174.961 175.900 -0.274 0.000 1.055 287 Y CA -0.883 57.077 58.100 -0.234 0.000 1.023 287 Y CB 2.160 40.394 38.460 -0.377 0.000 1.287 287 Y HN 0.449 nan 8.280 nan 0.000 0.447 288 T N 7.050 121.058 114.554 -0.911 0.000 2.756 288 T HA 0.397 4.758 4.350 0.017 0.000 0.290 288 T C -0.683 173.386 174.700 -1.052 0.000 0.985 288 T CA -0.273 61.421 62.100 -0.677 0.000 0.955 288 T CB -0.257 68.416 68.868 -0.325 0.000 0.930 288 T HN 0.348 nan 8.240 nan 0.000 0.451 289 F N 2.438 122.105 119.950 -0.472 0.000 2.529 289 F HA 0.223 4.761 4.527 0.017 0.000 0.365 289 F C 1.688 177.390 175.800 -0.164 0.000 1.102 289 F CA 0.124 57.954 58.000 -0.284 0.000 1.271 289 F CB 0.779 39.726 39.000 -0.088 0.000 1.120 289 F HN 0.499 nan 8.300 nan 0.000 0.579 290 K N 0.666 121.137 120.400 0.119 0.000 2.464 290 K HA 0.162 4.492 4.320 0.017 0.000 0.206 290 K C -0.134 176.510 176.600 0.074 0.000 1.186 290 K CA 0.062 56.383 56.287 0.056 0.000 0.990 290 K CB 0.690 33.192 32.500 0.003 0.000 1.003 290 K HN 0.497 nan 8.250 nan 0.000 0.562 291 Q N 0.787 120.725 119.800 0.230 0.000 2.397 291 Q HA 0.370 4.720 4.340 0.017 0.000 0.275 291 Q C -2.730 173.496 176.000 0.378 0.000 1.090 291 Q CA -2.119 53.773 55.803 0.148 0.000 0.809 291 Q CB 2.368 31.118 28.738 0.021 0.000 1.362 291 Q HN -0.038 nan 8.270 nan 0.000 0.431 292 P HA 0.540 nan 4.420 nan 0.000 0.276 292 P C -0.084 177.433 177.300 0.360 0.000 1.261 292 P CA 0.216 63.510 63.100 0.325 0.000 0.800 292 P CB 1.014 32.872 31.700 0.262 0.000 1.066 293 G N -1.492 107.464 108.800 0.260 0.000 2.354 293 G HA2 0.082 4.053 3.960 0.017 0.000 0.582 293 G HA3 0.082 4.053 3.960 0.017 0.000 0.582 293 G C -1.684 173.310 174.900 0.156 0.000 1.316 293 G CA -0.704 44.481 45.100 0.143 0.000 0.995 293 G HN 0.390 nan 8.290 nan 0.000 0.573 294 V N 1.324 121.265 119.914 0.044 0.000 2.348 294 V HA 0.514 4.644 4.120 0.017 0.000 0.270 294 V C -0.374 175.744 176.094 0.041 0.000 1.037 294 V CA -0.545 61.787 62.300 0.054 0.000 0.872 294 V CB 0.355 32.126 31.823 -0.087 0.000 1.002 294 V HN 0.552 nan 8.190 nan 0.000 0.464 295 Y N 2.547 122.885 120.300 0.065 0.000 2.335 295 Y HA 0.644 5.205 4.550 0.018 0.000 0.323 295 Y C 0.670 176.667 175.900 0.162 0.000 1.224 295 Y CA -0.509 57.676 58.100 0.142 0.000 1.241 295 Y CB 1.234 39.838 38.460 0.240 0.000 1.235 295 Y HN 0.665 nan 8.280 nan 0.000 0.492 296 A N 2.605 125.626 122.820 0.335 0.000 2.301 296 A HA 0.493 4.823 4.320 0.017 0.000 0.312 296 A C -1.845 175.968 177.584 0.382 0.000 1.182 296 A CA -0.484 51.770 52.037 0.362 0.000 0.826 296 A CB 0.060 19.234 19.000 0.290 0.000 1.134 296 A HN 0.677 nan 8.150 nan 0.000 0.501 297 Y N 3.823 124.268 120.300 0.243 0.000 2.328 297 Y HA 0.583 5.142 4.550 0.014 0.000 0.336 297 Y C -0.953 175.111 175.900 0.273 0.000 0.960 297 Y CA -1.226 57.000 58.100 0.209 0.000 1.134 297 Y CB 1.134 39.712 38.460 0.196 0.000 1.166 297 Y HN 0.782 nan 8.280 nan 0.000 0.464 298 L N 2.949 124.030 121.223 -0.236 0.000 2.600 298 L HA 0.577 4.927 4.340 0.017 0.000 0.257 298 L C -1.280 175.458 176.870 -0.221 0.000 1.048 298 L CA -1.265 53.472 54.840 -0.171 0.000 0.869 298 L CB 1.234 43.132 42.059 -0.269 0.000 1.482 298 L HN 0.555 nan 8.230 nan 0.000 0.408 299 N N 0.414 119.023 118.700 -0.152 0.000 2.420 299 N HA 0.065 4.815 4.740 0.017 0.000 0.262 299 N C 0.003 175.427 175.510 -0.144 0.000 1.144 299 N CA 0.171 53.136 53.050 -0.142 0.000 0.952 299 N CB 0.198 38.629 38.487 -0.094 0.000 1.081 299 N HN 0.796 nan 8.380 nan 0.000 0.480 300 H N 3.179 122.147 119.070 -0.170 0.000 2.669 300 H HA 0.066 4.634 4.556 0.021 0.000 0.297 300 H C -0.369 174.902 175.328 -0.095 0.000 1.071 300 H CA -0.014 55.946 56.048 -0.147 0.000 1.182 300 H CB -0.221 29.409 29.762 -0.220 0.000 1.343 300 H HN 0.515 nan 8.280 nan 0.000 0.582 301 N N 1.463 120.177 118.700 0.023 0.000 2.439 301 N HA -0.009 4.742 4.740 0.017 0.000 0.243 301 N C 1.072 176.559 175.510 -0.040 0.000 1.088 301 N CA -0.176 52.884 53.050 0.017 0.000 0.940 301 N CB 0.411 38.904 38.487 0.010 0.000 1.180 301 N HN 0.349 nan 8.380 nan 0.000 0.505 302 L N 3.663 124.873 121.223 -0.021 0.000 2.275 302 L HA -0.077 4.273 4.340 0.017 0.000 0.215 302 L C 1.873 178.791 176.870 0.080 0.000 1.119 302 L CA 0.690 55.539 54.840 0.015 0.000 0.790 302 L CB -0.106 41.984 42.059 0.051 0.000 0.919 302 L HN 0.568 nan 8.230 nan 0.000 0.443 303 I N -0.200 120.387 120.570 0.027 0.000 2.202 303 I HA -0.246 3.934 4.170 0.017 0.000 0.242 303 I C 2.412 178.512 176.117 -0.030 0.000 1.091 303 I CA 1.300 62.609 61.300 0.015 0.000 1.368 303 I CB -0.294 37.706 38.000 0.001 0.000 1.058 303 I HN 0.233 nan 8.210 nan 0.000 0.410 304 E N 1.080 121.245 120.200 -0.059 0.000 2.118 304 E HA -0.233 4.127 4.350 0.017 0.000 0.195 304 E C 2.299 178.787 176.600 -0.187 0.000 0.992 304 E CA 1.359 57.697 56.400 -0.104 0.000 0.804 304 E CB -0.198 29.451 29.700 -0.085 0.000 0.741 304 E HN 0.547 nan 8.360 nan 0.000 0.458 305 A N 0.795 123.468 122.820 -0.245 0.000 1.832 305 A HA -0.119 4.211 4.320 0.017 0.000 0.214 305 A C 1.839 179.129 177.584 -0.491 0.000 1.200 305 A CA 1.191 52.943 52.037 -0.474 0.000 0.610 305 A CB -0.675 17.935 19.000 -0.651 0.000 0.842 305 A HN 0.162 nan 8.150 nan 0.000 0.444 306 F N -0.354 119.515 119.950 -0.135 0.000 2.387 306 F HA 0.084 4.616 4.527 0.007 0.000 0.294 306 F C 2.495 178.244 175.800 -0.084 0.000 1.093 306 F CA 1.025 58.964 58.000 -0.102 0.000 1.420 306 F CB 0.049 38.998 39.000 -0.086 0.000 1.086 306 F HN 0.151 nan 8.300 nan 0.000 0.531 307 E N 0.066 120.309 120.200 0.072 0.000 2.102 307 E HA 0.079 4.439 4.350 0.017 0.000 0.190 307 E C 2.207 178.783 176.600 -0.041 0.000 0.971 307 E CA 0.861 57.270 56.400 0.015 0.000 0.821 307 E CB -0.152 29.551 29.700 0.005 0.000 0.777 307 E HN 0.355 nan 8.360 nan 0.000 0.460 308 L N -1.192 119.982 121.223 -0.081 0.000 2.513 308 L HA 0.273 4.624 4.340 0.017 0.000 0.222 308 L C 1.339 178.144 176.870 -0.108 0.000 1.096 308 L CA 0.602 55.377 54.840 -0.109 0.000 0.857 308 L CB 0.391 42.378 42.059 -0.119 0.000 1.026 308 L HN 0.250 nan 8.230 nan 0.000 0.469 309 G N 0.090 108.789 108.800 -0.169 0.000 2.205 309 G HA2 -0.174 3.796 3.960 0.017 0.000 0.180 309 G HA3 -0.174 3.796 3.960 0.017 0.000 0.180 309 G C 0.421 175.064 174.900 -0.428 0.000 1.004 309 G CA -0.148 44.818 45.100 -0.223 0.000 0.670 309 G HN 0.301 nan 8.290 nan 0.000 0.496 310 A N 0.237 122.740 122.820 -0.528 0.000 3.091 310 A HA 0.888 5.218 4.320 0.017 0.000 0.264 310 A C 0.675 177.528 177.584 -1.219 0.000 1.673 310 A CA 1.206 52.680 52.037 -0.938 0.000 1.362 310 A CB -0.722 17.967 19.000 -0.519 0.000 1.137 310 A HN 2.121 nan 8.150 nan 0.000 0.617 311 A N 0.102 122.186 122.820 -1.226 0.000 2.577 311 A HA 0.815 5.145 4.320 0.017 0.000 0.297 311 A C -0.140 177.275 177.584 -0.281 0.000 1.060 311 A CA 0.088 51.745 52.037 -0.633 0.000 0.697 311 A CB 0.873 19.513 19.000 -0.601 0.000 1.281 311 A HN 1.623 nan 8.150 nan 0.000 0.402 312 G N -0.175 108.697 108.800 0.119 0.000 2.788 312 G HA2 0.691 4.661 3.960 0.017 0.000 0.293 312 G HA3 0.691 4.661 3.960 0.017 0.000 0.293 312 G C -1.391 173.645 174.900 0.227 0.000 1.392 312 G CA -0.556 44.619 45.100 0.126 0.000 0.810 312 G HN 0.856 nan 8.290 nan 0.000 0.508 313 H N -1.200 117.963 119.070 0.154 0.000 2.622 313 H HA 0.569 5.127 4.556 0.003 0.000 0.363 313 H C -0.620 174.761 175.328 0.089 0.000 1.151 313 H CA -0.743 55.388 56.048 0.138 0.000 1.184 313 H CB 2.661 32.480 29.762 0.095 0.000 1.643 313 H HN 0.196 nan 8.280 nan 0.000 0.531 314 I N 2.375 123.097 120.570 0.254 0.000 2.410 314 I HA 0.210 4.390 4.170 0.017 0.000 0.286 314 I C -0.434 175.735 176.117 0.087 0.000 1.009 314 I CA -0.643 60.709 61.300 0.087 0.000 1.111 314 I CB 1.701 39.720 38.000 0.033 0.000 1.262 314 I HN 0.330 nan 8.210 nan 0.000 0.443 315 K N 6.299 126.712 120.400 0.021 0.000 2.253 315 K HA 0.579 4.909 4.320 0.017 0.000 0.277 315 K C -1.295 175.275 176.600 -0.049 0.000 1.053 315 K CA -0.402 55.901 56.287 0.026 0.000 0.892 315 K CB 1.215 33.736 32.500 0.034 0.000 1.102 315 K HN 0.446 nan 8.250 nan 0.000 0.469 316 V N 4.836 124.738 119.914 -0.021 0.000 2.409 316 V HA 0.246 4.376 4.120 0.017 0.000 0.291 316 V C -0.287 175.819 176.094 0.020 0.000 1.020 316 V CA -0.949 61.287 62.300 -0.106 0.000 0.848 316 V CB 1.476 33.160 31.823 -0.232 0.000 0.990 316 V HN 0.788 nan 8.190 nan 0.000 0.430 317 E N 2.684 122.888 120.200 0.006 0.000 2.319 317 E HA 0.760 5.121 4.350 0.017 0.000 0.268 317 E C 0.464 177.104 176.600 0.067 0.000 1.050 317 E CA 0.210 56.637 56.400 0.045 0.000 0.878 317 E CB 2.127 31.848 29.700 0.034 0.000 1.066 317 E HN 1.011 nan 8.360 nan 0.000 0.406 318 G N 1.132 109.984 108.800 0.087 0.000 2.325 318 G HA2 -0.043 3.927 3.960 0.017 0.000 0.285 318 G HA3 -0.043 3.927 3.960 0.017 0.000 0.285 318 G C -1.299 173.675 174.900 0.122 0.000 1.303 318 G CA -0.885 44.270 45.100 0.092 0.000 0.970 318 G HN 0.380 nan 8.290 nan 0.000 0.490 319 K N 0.312 120.781 120.400 0.115 0.000 2.183 319 K HA 0.363 4.693 4.320 0.017 0.000 0.274 319 K C 0.100 176.804 176.600 0.173 0.000 1.009 319 K CA -0.836 55.533 56.287 0.138 0.000 0.888 319 K CB 0.874 33.430 32.500 0.094 0.000 1.078 319 K HN 0.595 nan 8.250 nan 0.000 0.459 320 W N 4.575 125.907 121.300 0.053 0.000 2.193 320 W HA -0.020 4.652 4.660 0.019 0.000 0.338 320 W C -0.773 175.779 176.519 0.055 0.000 1.310 320 W CA 0.424 57.803 57.345 0.057 0.000 1.243 320 W CB 0.364 29.850 29.460 0.043 0.000 1.165 320 W HN 0.710 nan 8.180 nan 0.000 0.566 321 N N 4.079 122.282 118.700 -0.830 0.000 2.558 321 N HA 0.004 4.754 4.740 0.017 0.000 0.242 321 N C 0.371 175.564 175.510 -0.528 0.000 0.979 321 N CA -0.406 52.346 53.050 -0.498 0.000 0.931 321 N CB 0.587 38.853 38.487 -0.367 0.000 1.122 321 N HN 0.278 nan 8.380 nan 0.000 0.508 322 D N 1.881 122.232 120.400 -0.081 0.000 2.264 322 D HA -0.153 4.497 4.640 0.017 0.000 0.208 322 D C 1.077 177.406 176.300 0.048 0.000 0.966 322 D CA 0.913 54.995 54.000 0.137 0.000 0.864 322 D CB 0.225 41.152 40.800 0.213 0.000 0.933 322 D HN 0.692 nan 8.370 nan 0.000 0.499 323 D N -0.210 120.181 120.400 -0.016 0.000 2.117 323 D HA -0.105 4.545 4.640 0.017 0.000 0.197 323 D C 2.138 178.423 176.300 -0.025 0.000 0.987 323 D CA 0.812 54.804 54.000 -0.012 0.000 0.829 323 D CB -0.041 40.746 40.800 -0.022 0.000 0.961 323 D HN 0.142 nan 8.370 nan 0.000 0.460 324 L N -1.112 120.061 121.223 -0.084 0.000 2.109 324 L HA 0.079 4.429 4.340 0.017 0.000 0.207 324 L C 1.104 177.962 176.870 -0.020 0.000 1.086 324 L CA 0.474 55.270 54.840 -0.074 0.000 0.760 324 L CB -0.081 41.892 42.059 -0.142 0.000 0.910 324 L HN 0.208 nan 8.230 nan 0.000 0.437 325 M N -0.465 119.133 119.600 -0.002 0.000 2.325 325 M HA 0.313 4.803 4.480 0.017 0.000 0.285 325 M C -1.672 174.849 176.300 0.368 0.000 1.119 325 M CA -0.538 54.872 55.300 0.183 0.000 0.959 325 M CB 2.101 34.863 32.600 0.271 0.000 1.737 325 M HN -0.208 nan 8.290 nan 0.000 0.486 326 K N 3.182 123.745 120.400 0.272 0.000 2.513 326 K HA 0.325 4.655 4.320 0.017 0.000 0.251 326 K C -1.475 175.213 176.600 0.147 0.000 0.939 326 K CA -0.529 55.909 56.287 0.251 0.000 0.793 326 K CB 2.408 35.013 32.500 0.175 0.000 1.241 326 K HN 0.816 nan 8.250 nan 0.000 0.431 327 Q N 6.048 125.904 119.800 0.093 0.000 2.324 327 Q HA 0.088 4.438 4.340 0.017 0.000 0.257 327 Q C 0.544 176.564 176.000 0.033 0.000 1.080 327 Q CA -0.294 55.530 55.803 0.036 0.000 0.907 327 Q CB 0.538 29.263 28.738 -0.022 0.000 1.274 327 Q HN 0.668 nan 8.270 nan 0.000 0.434 328 I N 2.414 123.006 120.570 0.037 0.000 2.333 328 I HA -0.049 4.131 4.170 0.017 0.000 0.246 328 I C 0.384 176.512 176.117 0.018 0.000 1.106 328 I CA 1.275 62.593 61.300 0.032 0.000 1.411 328 I CB -0.265 37.755 38.000 0.033 0.000 1.082 328 I HN 0.491 nan 8.210 nan 0.000 0.420 329 K N 1.293 121.700 120.400 0.012 0.000 2.545 329 K HA 0.532 4.862 4.320 0.017 0.000 0.252 329 K C -0.641 175.957 176.600 -0.003 0.000 0.948 329 K CA -0.414 55.875 56.287 0.004 0.000 0.827 329 K CB 2.407 34.910 32.500 0.005 0.000 1.128 329 K HN -0.027 nan 8.250 nan 0.000 0.429 330 A N 4.035 126.849 122.820 -0.010 0.000 2.466 330 A HA 0.332 4.662 4.320 0.017 0.000 0.238 330 A C -1.932 175.643 177.584 -0.015 0.000 1.074 330 A CA -0.729 51.297 52.037 -0.018 0.000 0.774 330 A CB -0.671 18.314 19.000 -0.025 0.000 1.015 330 A HN 0.397 nan 8.150 nan 0.000 0.498 331 P HA 0.292 nan 4.420 nan 0.000 0.258 331 P C -0.307 176.984 177.300 -0.014 0.000 1.172 331 P CA 1.223 64.314 63.100 -0.015 0.000 0.762 331 P CB 0.362 32.050 31.700 -0.019 0.000 0.764 332 A N 4.375 127.189 122.820 -0.011 0.000 2.609 332 A HA 0.696 5.026 4.320 0.017 0.000 0.291 332 A C -2.719 174.860 177.584 -0.008 0.000 1.096 332 A CA -1.217 50.815 52.037 -0.009 0.000 0.684 332 A CB -0.184 18.811 19.000 -0.008 0.000 1.282 332 A HN 0.340 nan 8.150 nan 0.000 0.412 333 P HA 0.378 nan 4.420 nan 0.000 0.267 333 P C -0.583 176.714 177.300 -0.005 0.000 1.200 333 P CA -0.009 63.087 63.100 -0.006 0.000 0.772 333 P CB 0.170 31.866 31.700 -0.006 0.000 0.855 334 I N 3.778 124.345 120.570 -0.005 0.000 2.598 334 I HA 0.036 4.216 4.170 0.017 0.000 0.284 334 I C -1.112 175.003 176.117 -0.003 0.000 1.140 334 I CA -1.299 59.999 61.300 -0.004 0.000 1.420 334 I CB -0.394 37.603 38.000 -0.004 0.000 1.387 334 I HN 0.399 nan 8.210 nan 0.000 0.553 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.001 0.000 0.726