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 2c72_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKCDVVVVGG GISGMAAAKL LHDSGLNVVV LEARDRVGGR TYTLRNQKVK DATA SEQUENCE YVDLGGSYVG PTQNRILRLA KELGLETYKV NEVERLIHHV KGKSYPFRGP DATA SEQUENCE FPPVWNPITY LDHNNFWRTM DDMGREIPSD APWKAPLAEE WDNMTMKELL DATA SEQUENCE DKLCWTESAK QLATLFVNLC VTAETHEVSA LWFLWYVKQC GGTTRIISTT DATA SEQUENCE NGGQERKFVG GSGQVSERIM DLLGDRVKLE RPVIYIDQTR ENVLVETLNH DATA SEQUENCE EMYEAKYVIS AIPPTLGMKI HFNPPLPMMR NQMITRVPLG SVIKCIVYYK DATA SEQUENCE EPFWRKKDYC GTMIIDGEEA PVAYTLDDTK PEGNYAAIMG FILAHKARKL DATA SEQUENCE ARLTKEERLK KLCELYAKVL GSLEALEPVH YEEKNWCEEQ YSGGCYTTYF DATA SEQUENCE PPGILTQYGR VLRQPVDRIY FAGTETATHW SGHMEGAVEA GERAAREILH DATA SEQUENCE AMGKIPEDEI WQSEPESVDV PAQPITTTFL ERHLPSVPGL LRLIGLTTI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.519 175.510 0.015 0.000 1.280 3 N CA 0.000 52.943 53.050 -0.178 0.000 0.885 3 N CB 0.000 38.413 38.487 -0.124 0.000 1.341 4 K N 1.740 122.159 120.400 0.031 0.000 2.183 4 K HA 0.559 4.879 4.320 0.000 0.000 0.274 4 K C 0.122 176.764 176.600 0.071 0.000 1.009 4 K CA -0.368 55.948 56.287 0.048 0.000 0.888 4 K CB 1.830 34.343 32.500 0.022 0.000 1.078 4 K HN 0.606 nan 8.250 nan 0.000 0.459 5 C N -0.953 118.391 119.300 0.074 0.000 3.314 5 C HA 0.404 4.864 4.460 0.000 0.000 0.344 5 C C 0.752 175.776 174.990 0.057 0.000 1.461 5 C CA -0.780 58.279 59.018 0.069 0.000 1.249 5 C CB 0.975 28.766 27.740 0.085 0.000 1.632 5 C HN 0.769 nan 8.230 nan 0.000 0.452 6 D N 0.288 120.724 120.400 0.060 0.000 2.149 6 D HA 0.138 4.778 4.640 0.000 0.000 0.206 6 D C 0.366 176.727 176.300 0.101 0.000 0.967 6 D CA 1.678 55.722 54.000 0.074 0.000 0.848 6 D CB 0.210 41.052 40.800 0.071 0.000 0.998 6 D HN 0.501 nan 8.370 nan 0.000 0.474 7 V N 1.317 121.280 119.914 0.083 0.000 2.686 7 V HA 0.264 4.384 4.120 0.000 0.000 0.306 7 V C -0.169 175.951 176.094 0.043 0.000 1.065 7 V CA -0.868 61.483 62.300 0.085 0.000 0.894 7 V CB 2.804 34.667 31.823 0.067 0.000 1.004 7 V HN -0.249 nan 8.190 nan 0.000 0.424 8 V N 5.132 125.067 119.914 0.034 0.000 2.407 8 V HA 0.395 4.515 4.120 0.000 0.000 0.278 8 V C -0.062 176.021 176.094 -0.018 0.000 1.037 8 V CA -0.386 61.904 62.300 -0.017 0.000 0.900 8 V CB 1.833 33.642 31.823 -0.023 0.000 0.983 8 V HN 0.639 nan 8.190 nan 0.000 0.459 9 V N 6.292 126.180 119.914 -0.043 0.000 2.347 9 V HA 0.314 4.434 4.120 0.000 0.000 0.280 9 V C 0.009 176.074 176.094 -0.048 0.000 1.021 9 V CA -0.576 61.705 62.300 -0.031 0.000 0.847 9 V CB 1.738 33.546 31.823 -0.025 0.000 0.990 9 V HN 0.604 nan 8.190 nan 0.000 0.444 10 V N 4.700 124.599 119.914 -0.024 0.000 2.389 10 V HA 0.783 4.903 4.120 0.000 0.000 0.264 10 V C 0.721 176.818 176.094 0.004 0.000 1.049 10 V CA 0.470 62.758 62.300 -0.021 0.000 0.932 10 V CB 0.382 32.211 31.823 0.010 0.000 1.011 10 V HN 1.258 nan 8.190 nan 0.000 0.475 11 G N 3.638 112.428 108.800 -0.018 0.000 3.367 11 G HA2 0.199 4.159 3.960 0.000 0.000 0.686 11 G HA3 0.199 4.159 3.960 0.000 0.000 0.686 11 G C 0.047 174.947 174.900 -0.001 0.000 1.146 11 G CA -0.515 44.589 45.100 0.005 0.000 0.913 11 G HN 1.201 nan 8.290 nan 0.000 0.554 12 G N 0.765 109.562 108.800 -0.004 0.000 4.291 12 G HA2 0.684 4.644 3.960 0.000 0.000 0.304 12 G HA3 0.684 4.644 3.960 0.000 0.000 0.304 12 G C 0.853 175.767 174.900 0.022 0.000 1.264 12 G CA 0.917 46.015 45.100 -0.003 0.000 1.039 12 G HN 1.280 nan 8.290 nan 0.000 0.578 13 G N -0.162 108.662 108.800 0.041 0.000 2.535 13 G HA2 0.362 4.322 3.960 0.000 0.000 0.282 13 G HA3 0.362 4.322 3.960 0.000 0.000 0.282 13 G C 1.192 176.118 174.900 0.042 0.000 1.350 13 G CA -0.776 44.358 45.100 0.057 0.000 1.039 13 G HN 0.136 nan 8.290 nan 0.000 0.509 14 I N -0.529 120.068 120.570 0.045 0.000 2.208 14 I HA -0.227 3.943 4.170 0.000 0.000 0.245 14 I C 3.015 179.154 176.117 0.035 0.000 1.097 14 I CA 1.637 62.956 61.300 0.031 0.000 1.363 14 I CB -0.109 37.913 38.000 0.036 0.000 1.051 14 I HN 0.470 nan 8.210 nan 0.000 0.413 15 S N 0.512 116.245 115.700 0.056 0.000 2.348 15 S HA -0.125 4.345 4.470 0.000 0.000 0.221 15 S C 2.113 176.739 174.600 0.043 0.000 1.033 15 S CA 1.612 59.849 58.200 0.061 0.000 1.010 15 S CB -0.614 62.641 63.200 0.093 0.000 0.891 15 S HN 0.574 nan 8.310 nan 0.000 0.442 16 G N 1.516 110.340 108.800 0.041 0.000 2.418 16 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 16 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 16 G C 1.440 176.342 174.900 0.003 0.000 1.158 16 G CA 1.014 46.127 45.100 0.022 0.000 0.771 16 G HN 0.388 nan 8.290 nan 0.000 0.545 17 M N 1.208 120.808 119.600 0.000 0.000 2.132 17 M HA 0.104 4.584 4.480 0.000 0.000 0.263 17 M C 3.002 179.293 176.300 -0.016 0.000 1.065 17 M CA 1.143 56.433 55.300 -0.016 0.000 1.122 17 M CB -1.364 31.224 32.600 -0.020 0.000 1.365 17 M HN 0.309 nan 8.290 nan 0.000 0.411 18 A N 0.153 122.969 122.820 -0.006 0.000 1.933 18 A HA 0.014 4.334 4.320 0.000 0.000 0.218 18 A C 2.444 180.024 177.584 -0.007 0.000 1.175 18 A CA 2.068 54.102 52.037 -0.006 0.000 0.628 18 A CB -0.880 18.122 19.000 0.003 0.000 0.814 18 A HN 0.469 nan 8.150 nan 0.000 0.444 19 A N -0.076 122.741 122.820 -0.005 0.000 1.877 19 A HA 0.163 4.483 4.320 0.000 0.000 0.216 19 A C 2.521 180.099 177.584 -0.011 0.000 1.186 19 A CA 2.110 54.138 52.037 -0.015 0.000 0.620 19 A CB -1.061 17.932 19.000 -0.011 0.000 0.822 19 A HN 1.058 nan 8.150 nan 0.000 0.443 20 A N -0.288 122.527 122.820 -0.008 0.000 1.902 20 A HA -0.166 4.154 4.320 0.000 0.000 0.217 20 A C 2.142 179.741 177.584 0.024 0.000 1.181 20 A CA 2.020 54.056 52.037 -0.001 0.000 0.623 20 A CB -0.453 18.533 19.000 -0.023 0.000 0.818 20 A HN 0.572 nan 8.150 nan 0.000 0.443 21 K N -0.431 119.974 120.400 0.009 0.000 2.026 21 K HA -0.094 4.226 4.320 0.000 0.000 0.208 21 K C 2.004 178.642 176.600 0.064 0.000 1.048 21 K CA 1.464 57.770 56.287 0.033 0.000 0.929 21 K CB -0.320 32.181 32.500 0.002 0.000 0.713 21 K HN 0.442 nan 8.250 nan 0.000 0.439 22 L N 1.248 122.485 121.223 0.023 0.000 1.989 22 L HA -0.212 4.128 4.340 0.000 0.000 0.211 22 L C 2.241 179.116 176.870 0.007 0.000 1.071 22 L CA 1.315 56.159 54.840 0.007 0.000 0.749 22 L CB -0.214 41.833 42.059 -0.020 0.000 0.890 22 L HN 0.258 nan 8.230 nan 0.000 0.431 23 L N -1.047 120.181 121.223 0.009 0.000 2.046 23 L HA -0.291 4.049 4.340 0.000 0.000 0.208 23 L C 2.614 179.503 176.870 0.031 0.000 1.077 23 L CA 1.669 56.510 54.840 0.003 0.000 0.747 23 L CB -0.863 41.196 42.059 -0.000 0.000 0.896 23 L HN 0.442 nan 8.230 nan 0.000 0.432 24 H N 0.219 119.274 119.070 -0.024 0.000 2.321 24 H HA -0.195 4.361 4.556 0.000 0.000 0.300 24 H C 1.812 177.130 175.328 -0.016 0.000 1.087 24 H CA 2.051 58.089 56.048 -0.017 0.000 1.319 24 H CB 0.012 29.764 29.762 -0.016 0.000 1.379 24 H HN 0.220 nan 8.280 nan 0.000 0.501 25 D N -0.605 119.795 120.400 -0.000 0.000 2.218 25 D HA -0.135 4.505 4.640 0.000 0.000 0.204 25 D C 2.096 178.346 176.300 -0.083 0.000 0.976 25 D CA 1.419 55.387 54.000 -0.053 0.000 0.853 25 D CB -0.402 40.408 40.800 0.017 0.000 0.939 25 D HN 0.547 nan 8.370 nan 0.000 0.481 26 S N -1.211 114.449 115.700 -0.067 0.000 2.593 26 S HA 0.281 4.751 4.470 0.000 0.000 0.217 26 S C 1.627 176.182 174.600 -0.075 0.000 0.966 26 S CA 0.587 58.751 58.200 -0.061 0.000 0.914 26 S CB 0.362 63.535 63.200 -0.046 0.000 0.776 26 S HN 0.287 nan 8.310 nan 0.000 0.523 27 G N 0.592 109.320 108.800 -0.119 0.000 2.157 27 G HA2 -0.186 3.774 3.960 0.000 0.000 0.239 27 G HA3 -0.186 3.774 3.960 0.000 0.000 0.239 27 G C -0.123 174.731 174.900 -0.076 0.000 0.982 27 G CA 0.074 45.103 45.100 -0.117 0.000 0.650 27 G HN 0.518 nan 8.290 nan 0.000 0.527 28 L N 0.617 121.808 121.223 -0.052 0.000 2.399 28 L HA 0.405 4.745 4.340 0.000 0.000 0.266 28 L C 0.171 177.051 176.870 0.018 0.000 1.114 28 L CA -1.021 53.813 54.840 -0.009 0.000 0.804 28 L CB 0.615 42.676 42.059 0.004 0.000 1.146 28 L HN 0.011 nan 8.230 nan 0.000 0.451 29 N N 2.187 120.909 118.700 0.036 0.000 2.406 29 N HA 0.258 4.998 4.740 0.000 0.000 0.251 29 N C -0.644 174.906 175.510 0.066 0.000 1.069 29 N CA -0.091 52.995 53.050 0.060 0.000 0.947 29 N CB 1.483 40.001 38.487 0.051 0.000 1.111 29 N HN 0.355 nan 8.380 nan 0.000 0.497 30 V N 0.141 120.103 119.914 0.079 0.000 2.715 30 V HA 0.734 4.854 4.120 0.000 0.000 0.310 30 V C -0.034 176.075 176.094 0.025 0.000 1.054 30 V CA -0.745 61.584 62.300 0.050 0.000 0.928 30 V CB 1.945 33.796 31.823 0.047 0.000 1.007 30 V HN 0.151 nan 8.190 nan 0.000 0.437 31 V N 3.573 123.481 119.914 -0.010 0.000 2.656 31 V HA 0.569 4.689 4.120 0.000 0.000 0.307 31 V C -0.364 175.665 176.094 -0.109 0.000 1.051 31 V CA -0.563 61.698 62.300 -0.065 0.000 0.893 31 V CB 2.119 33.882 31.823 -0.099 0.000 0.999 31 V HN 0.831 nan 8.190 nan 0.000 0.426 32 V N 5.825 125.666 119.914 -0.121 0.000 2.384 32 V HA 0.457 4.577 4.120 0.000 0.000 0.287 32 V C -0.277 175.716 176.094 -0.169 0.000 1.020 32 V CA -0.439 61.790 62.300 -0.118 0.000 0.850 32 V CB 1.511 33.287 31.823 -0.079 0.000 0.987 32 V HN 0.616 nan 8.190 nan 0.000 0.436 33 L N 4.586 125.695 121.223 -0.190 0.000 2.262 33 L HA 0.599 4.939 4.340 0.000 0.000 0.288 33 L C -0.149 176.637 176.870 -0.141 0.000 1.035 33 L CA -0.347 54.365 54.840 -0.213 0.000 0.820 33 L CB 1.321 43.219 42.059 -0.268 0.000 1.204 33 L HN 0.609 nan 8.230 nan 0.000 0.424 34 E N 2.380 122.502 120.200 -0.130 0.000 2.176 34 E HA 0.478 4.828 4.350 0.000 0.000 0.267 34 E C 0.387 176.881 176.600 -0.177 0.000 0.893 34 E CA -0.317 56.009 56.400 -0.122 0.000 0.761 34 E CB 2.040 31.690 29.700 -0.082 0.000 1.133 34 E HN 0.553 nan 8.360 nan 0.000 0.409 35 A N 5.454 128.104 122.820 -0.282 0.000 1.933 35 A HA -0.063 4.257 4.320 0.000 0.000 0.218 35 A C 1.088 178.437 177.584 -0.391 0.000 1.175 35 A CA 1.071 52.797 52.037 -0.518 0.000 0.628 35 A CB -0.201 18.082 19.000 -1.195 0.000 0.814 35 A HN 0.608 nan 8.150 nan 0.000 0.444 36 R N -0.181 120.173 120.500 -0.243 0.000 2.541 36 R HA 0.247 4.587 4.340 0.000 0.000 0.263 36 R C 0.209 176.467 176.300 -0.069 0.000 1.112 36 R CA 0.135 56.167 56.100 -0.113 0.000 1.170 36 R CB 0.180 30.455 30.300 -0.041 0.000 1.167 36 R HN 0.457 nan 8.270 nan 0.000 0.582 37 D N 0.453 120.831 120.400 -0.036 0.000 2.324 37 D HA -0.044 4.596 4.640 0.000 0.000 0.235 37 D C -0.165 176.134 176.300 -0.001 0.000 1.095 37 D CA 0.132 54.121 54.000 -0.018 0.000 0.871 37 D CB -0.059 40.737 40.800 -0.007 0.000 0.906 37 D HN 0.432 nan 8.370 nan 0.000 0.522 38 R N -1.267 119.234 120.500 0.001 0.000 2.710 38 R HA 0.574 4.914 4.340 0.000 0.000 0.270 38 R C -0.666 175.653 176.300 0.031 0.000 1.021 38 R CA -1.117 55.002 56.100 0.033 0.000 0.889 38 R CB 1.225 31.567 30.300 0.071 0.000 1.243 38 R HN -0.097 nan 8.270 nan 0.000 0.464 39 V N -1.324 118.617 119.914 0.044 0.000 3.262 39 V HA 0.865 4.985 4.120 0.000 0.000 0.313 39 V C 0.941 177.088 176.094 0.089 0.000 1.070 39 V CA 0.457 62.784 62.300 0.044 0.000 1.049 39 V CB 0.798 32.631 31.823 0.017 0.000 1.157 39 V HN 1.197 nan 8.190 nan 0.000 0.454 40 G N -0.809 108.043 108.800 0.085 0.000 2.339 40 G HA2 0.131 4.091 3.960 0.000 0.000 0.209 40 G HA3 0.131 4.091 3.960 0.000 0.000 0.209 40 G C 1.650 176.635 174.900 0.143 0.000 1.015 40 G CA 0.788 45.959 45.100 0.117 0.000 0.635 40 G HN 2.615 nan 8.290 nan 0.000 0.499 41 G N 0.595 109.491 108.800 0.161 0.000 2.646 41 G HA2 -0.422 3.538 3.960 0.000 0.000 0.324 41 G HA3 -0.422 3.538 3.960 0.000 0.000 0.324 41 G C 0.997 176.051 174.900 0.257 0.000 1.195 41 G CA 1.563 46.775 45.100 0.188 0.000 0.976 41 G HN 1.179 nan 8.290 nan 0.000 0.546 42 R N 1.824 122.381 120.500 0.096 0.000 2.323 42 R HA 0.209 4.549 4.340 0.000 0.000 0.198 42 R C 1.144 177.327 176.300 -0.195 0.000 0.988 42 R CA 1.058 57.032 56.100 -0.211 0.000 1.041 42 R CB -0.159 30.002 30.300 -0.233 0.000 0.926 42 R HN 0.708 nan 8.270 nan 0.000 0.476 43 T N -2.341 112.255 114.554 0.069 0.000 2.829 43 T HA 0.332 4.682 4.350 0.000 0.000 0.282 43 T C -0.900 174.022 174.700 0.370 0.000 0.990 43 T CA -0.584 61.611 62.100 0.159 0.000 1.028 43 T CB 1.499 70.430 68.868 0.104 0.000 0.951 43 T HN 0.114 nan 8.240 nan 0.000 0.460 44 Y N 1.351 121.799 120.300 0.246 0.000 2.287 44 Y HA 0.389 4.939 4.550 0.000 0.000 0.321 44 Y C -1.093 174.924 175.900 0.195 0.000 1.173 44 Y CA -0.822 57.426 58.100 0.248 0.000 1.124 44 Y CB 1.364 40.036 38.460 0.353 0.000 1.201 44 Y HN 0.870 nan 8.280 nan 0.000 0.421 45 T N 7.756 122.156 114.554 -0.256 0.000 2.753 45 T HA 0.379 4.729 4.350 0.000 0.000 0.297 45 T C -0.619 173.756 174.700 -0.542 0.000 0.981 45 T CA -0.340 61.597 62.100 -0.272 0.000 0.956 45 T CB 0.361 69.178 68.868 -0.085 0.000 0.936 45 T HN 0.575 nan 8.240 nan 0.000 0.463 46 L N 4.504 125.406 121.223 -0.535 0.000 2.326 46 L HA 0.620 4.960 4.340 0.000 0.000 0.278 46 L C -0.203 176.589 176.870 -0.130 0.000 1.092 46 L CA -0.065 54.544 54.840 -0.384 0.000 0.810 46 L CB 0.495 42.420 42.059 -0.223 0.000 1.153 46 L HN 0.443 nan 8.230 nan 0.000 0.439 47 R N 3.430 123.883 120.500 -0.079 0.000 2.480 47 R HA 0.629 4.969 4.340 0.000 0.000 0.306 47 R C -1.149 175.129 176.300 -0.037 0.000 0.958 47 R CA -0.573 55.506 56.100 -0.036 0.000 0.861 47 R CB 1.374 31.664 30.300 -0.016 0.000 1.171 47 R HN 0.903 nan 8.270 nan 0.000 0.445 48 N N -1.246 117.416 118.700 -0.064 0.000 3.020 48 N HA 0.034 4.774 4.740 0.000 0.000 0.248 48 N C -0.148 175.301 175.510 -0.102 0.000 1.480 48 N CA -0.982 52.027 53.050 -0.069 0.000 0.874 48 N CB 0.770 39.221 38.487 -0.061 0.000 1.433 48 N HN 0.376 nan 8.380 nan 0.000 0.530 49 Q N -0.391 119.360 119.800 -0.082 0.000 2.170 49 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 49 Q C 0.518 176.474 176.000 -0.072 0.000 0.976 49 Q CA 1.227 56.997 55.803 -0.055 0.000 0.858 49 Q CB 0.062 28.779 28.738 -0.035 0.000 0.907 49 Q HN 0.501 nan 8.270 nan 0.000 0.433 50 K N 0.060 120.323 120.400 -0.228 0.000 2.103 50 K HA -0.073 4.247 4.320 0.000 0.000 0.204 50 K C 2.021 178.401 176.600 -0.367 0.000 1.052 50 K CA 1.398 57.444 56.287 -0.402 0.000 0.945 50 K CB 0.019 31.929 32.500 -0.982 0.000 0.722 50 K HN 0.340 nan 8.250 nan 0.000 0.443 51 V N -2.720 116.939 119.914 -0.426 0.000 3.645 51 V HA 0.216 4.336 4.120 0.000 0.000 0.275 51 V C 1.437 177.136 176.094 -0.658 0.000 1.356 51 V CA 0.736 62.746 62.300 -0.482 0.000 1.051 51 V CB 0.182 31.762 31.823 -0.404 0.000 0.828 51 V HN 0.289 nan 8.190 nan 0.000 0.441 52 K N 0.525 120.611 120.400 -0.522 0.000 10.883 52 K HA -0.304 4.016 4.320 0.000 0.000 0.526 52 K C 0.150 176.645 176.600 -0.176 0.000 0.382 52 K CA 2.472 58.494 56.287 -0.442 0.000 1.943 52 K CB -1.481 30.527 32.500 -0.819 0.000 0.766 52 K HN 0.946 nan 8.250 nan 0.000 1.214 53 Y N -1.851 118.294 120.300 -0.258 0.000 2.562 53 Y HA 0.740 5.290 4.550 0.000 0.000 0.345 53 Y C -1.210 174.646 175.900 -0.075 0.000 1.045 53 Y CA -0.736 57.279 58.100 -0.143 0.000 1.028 53 Y CB 2.095 40.491 38.460 -0.107 0.000 1.297 53 Y HN 0.018 nan 8.280 nan 0.000 0.463 54 V N 2.265 122.237 119.914 0.097 0.000 2.817 54 V HA 0.354 4.474 4.120 0.000 0.000 0.303 54 V C -1.625 174.528 176.094 0.099 0.000 1.151 54 V CA -0.656 61.705 62.300 0.101 0.000 0.929 54 V CB 1.936 33.842 31.823 0.138 0.000 1.030 54 V HN 0.920 nan 8.190 nan 0.000 0.427 55 D N 5.872 126.344 120.400 0.120 0.000 2.338 55 D HA 0.277 4.917 4.640 0.000 0.000 0.255 55 D C 0.878 177.266 176.300 0.147 0.000 1.237 55 D CA 0.236 54.294 54.000 0.098 0.000 0.883 55 D CB 1.786 42.615 40.800 0.048 0.000 1.087 55 D HN 0.520 nan 8.370 nan 0.000 0.485 56 L N 1.463 122.827 121.223 0.235 0.000 2.529 56 L HA 0.201 4.541 4.340 0.000 0.000 0.223 56 L C 1.536 178.811 176.870 0.674 0.000 1.113 56 L CA 0.090 55.171 54.840 0.403 0.000 0.861 56 L CB 0.319 42.630 42.059 0.419 0.000 1.012 56 L HN 0.326 nan 8.230 nan 0.000 0.461 57 G N -0.814 108.300 108.800 0.524 0.000 3.175 57 G HA2 0.435 4.395 3.960 0.000 0.000 0.153 57 G HA3 0.435 4.395 3.960 0.000 0.000 0.153 57 G C -0.168 174.761 174.900 0.048 0.000 1.216 57 G CA -0.066 45.157 45.100 0.204 0.000 0.943 57 G HN 0.084 nan 8.290 nan 0.000 0.611 58 G N -0.854 107.904 108.800 -0.070 0.000 2.414 58 G HA2 0.369 4.329 3.960 0.000 0.000 0.236 58 G HA3 0.369 4.329 3.960 0.000 0.000 0.236 58 G C 0.523 175.389 174.900 -0.057 0.000 1.293 58 G CA 0.934 45.993 45.100 -0.069 0.000 0.869 58 G HN 0.866 nan 8.290 nan 0.000 0.556 59 S N 1.036 116.634 115.700 -0.170 0.000 3.330 59 S HA 0.181 4.651 4.470 0.000 0.000 0.259 59 S C 0.040 174.384 174.600 -0.427 0.000 1.095 59 S CA -0.334 57.666 58.200 -0.334 0.000 0.841 59 S CB -0.053 62.773 63.200 -0.623 0.000 0.890 59 S HN 0.491 nan 8.310 nan 0.000 0.446 60 Y N 3.051 123.303 120.300 -0.080 0.000 2.319 60 Y HA 0.528 5.078 4.550 0.000 0.000 0.328 60 Y C 0.315 176.075 175.900 -0.233 0.000 1.133 60 Y CA -0.463 57.538 58.100 -0.165 0.000 1.265 60 Y CB 1.073 39.474 38.460 -0.099 0.000 1.218 60 Y HN 0.129 nan 8.280 nan 0.000 0.508 61 V N -0.098 119.689 119.914 -0.212 0.000 3.102 61 V HA 1.106 5.226 4.120 0.000 0.000 0.312 61 V C -0.236 175.669 176.094 -0.315 0.000 1.135 61 V CA -0.518 61.585 62.300 -0.329 0.000 1.022 61 V CB 1.680 33.235 31.823 -0.447 0.000 1.056 61 V HN 0.937 nan 8.190 nan 0.000 0.436 62 G N 0.314 108.886 108.800 -0.379 0.000 2.606 62 G HA2 0.717 4.677 3.960 0.000 0.000 0.300 62 G HA3 0.717 4.677 3.960 0.000 0.000 0.300 62 G C -3.438 171.304 174.900 -0.263 0.000 1.360 62 G CA -1.174 43.756 45.100 -0.283 0.000 0.783 62 G HN 0.704 nan 8.290 nan 0.000 0.484 63 P HA 0.126 nan 4.420 nan 0.000 0.265 63 P C 0.798 178.084 177.300 -0.023 0.000 1.187 63 P CA 1.935 64.995 63.100 -0.067 0.000 0.766 63 P CB 0.833 32.524 31.700 -0.015 0.000 0.820 64 T N -1.513 113.056 114.554 0.025 0.000 7.013 64 T HA -0.263 4.087 4.350 0.000 0.000 0.288 64 T C 0.270 174.980 174.700 0.016 0.000 2.146 64 T CA 1.053 63.240 62.100 0.144 0.000 3.498 64 T CB -2.702 66.388 68.868 0.372 0.000 1.517 64 T HN 0.585 nan 8.240 nan 0.000 1.113 65 Q N 1.306 120.938 119.800 -0.279 0.000 3.207 65 Q HA 0.370 4.710 4.340 0.000 0.000 0.335 65 Q C 0.927 176.818 176.000 -0.183 0.000 1.374 65 Q CA -0.478 55.057 55.803 -0.447 0.000 1.023 65 Q CB 0.215 28.510 28.738 -0.737 0.000 1.576 65 Q HN 0.488 nan 8.270 nan 0.000 0.515 66 N N 0.810 119.473 118.700 -0.061 0.000 2.331 66 N HA -0.075 4.665 4.740 0.000 0.000 0.180 66 N C 1.230 176.742 175.510 0.005 0.000 1.019 66 N CA 0.854 53.898 53.050 -0.009 0.000 0.881 66 N CB 0.261 38.769 38.487 0.035 0.000 0.972 66 N HN 0.380 nan 8.380 nan 0.000 0.435 67 R N 0.483 120.988 120.500 0.009 0.000 2.062 67 R HA 0.019 4.359 4.340 0.000 0.000 0.229 67 R C 2.055 178.366 176.300 0.018 0.000 1.128 67 R CA 0.700 56.814 56.100 0.023 0.000 0.960 67 R CB -0.374 29.951 30.300 0.042 0.000 0.855 67 R HN 0.087 nan 8.270 nan 0.000 0.432 68 I N 1.251 121.827 120.570 0.009 0.000 2.286 68 I HA -0.203 3.967 4.170 0.000 0.000 0.248 68 I C 1.828 178.007 176.117 0.103 0.000 1.115 68 I CA 1.388 62.717 61.300 0.049 0.000 1.392 68 I CB -0.037 38.000 38.000 0.061 0.000 1.065 68 I HN 0.102 nan 8.210 nan 0.000 0.418 69 L N 0.092 121.358 121.223 0.071 0.000 2.056 69 L HA -0.171 4.169 4.340 0.000 0.000 0.207 69 L C 2.746 179.657 176.870 0.069 0.000 1.078 69 L CA 1.296 56.194 54.840 0.096 0.000 0.749 69 L CB -0.851 41.221 42.059 0.022 0.000 0.901 69 L HN 0.253 nan 8.230 nan 0.000 0.433 70 R N 0.770 121.291 120.500 0.036 0.000 2.066 70 R HA -0.186 4.154 4.340 0.000 0.000 0.232 70 R C 2.309 178.614 176.300 0.010 0.000 1.131 70 R CA 1.675 57.788 56.100 0.023 0.000 0.955 70 R CB -0.636 29.676 30.300 0.019 0.000 0.851 70 R HN 0.245 nan 8.270 nan 0.000 0.432 71 L N 1.168 122.393 121.223 0.003 0.000 2.017 71 L HA -0.068 4.272 4.340 0.000 0.000 0.208 71 L C 2.414 179.248 176.870 -0.060 0.000 1.073 71 L CA 2.337 57.163 54.840 -0.024 0.000 0.745 71 L CB -0.844 41.200 42.059 -0.025 0.000 0.894 71 L HN 0.248 nan 8.230 nan 0.000 0.432 72 A N -0.733 122.040 122.820 -0.077 0.000 1.898 72 A HA -0.244 4.076 4.320 0.000 0.000 0.216 72 A C 2.460 179.989 177.584 -0.092 0.000 1.181 72 A CA 1.867 53.789 52.037 -0.191 0.000 0.620 72 A CB -0.618 18.181 19.000 -0.336 0.000 0.819 72 A HN 0.507 nan 8.150 nan 0.000 0.442 73 K N -0.262 120.135 120.400 -0.006 0.000 2.057 73 K HA -0.207 4.113 4.320 0.000 0.000 0.207 73 K C 2.069 178.661 176.600 -0.013 0.000 1.049 73 K CA 1.684 57.976 56.287 0.009 0.000 0.931 73 K CB -0.181 32.336 32.500 0.029 0.000 0.714 73 K HN 0.620 nan 8.250 nan 0.000 0.440 74 E N 0.514 120.703 120.200 -0.018 0.000 2.110 74 E HA -0.174 4.176 4.350 0.000 0.000 0.193 74 E C 1.721 178.301 176.600 -0.033 0.000 0.988 74 E CA 0.922 57.310 56.400 -0.020 0.000 0.804 74 E CB 0.003 29.694 29.700 -0.015 0.000 0.745 74 E HN 0.351 nan 8.360 nan 0.000 0.458 75 L N -0.602 120.586 121.223 -0.058 0.000 2.610 75 L HA 0.099 4.439 4.340 0.000 0.000 0.232 75 L C 1.395 178.223 176.870 -0.070 0.000 1.149 75 L CA 0.526 55.322 54.840 -0.073 0.000 0.872 75 L CB 0.051 42.044 42.059 -0.111 0.000 0.992 75 L HN 0.399 nan 8.230 nan 0.000 0.447 76 G N 0.139 108.907 108.800 -0.053 0.000 2.131 76 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 76 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 76 G C 0.044 174.919 174.900 -0.041 0.000 0.990 76 G CA -0.357 44.720 45.100 -0.039 0.000 0.671 76 G HN 0.195 nan 8.290 nan 0.000 0.521 77 L N -0.126 121.063 121.223 -0.058 0.000 2.360 77 L HA 0.742 5.082 4.340 0.000 0.000 0.271 77 L C 0.542 177.452 176.870 0.067 0.000 1.057 77 L CA -0.791 54.023 54.840 -0.043 0.000 0.803 77 L CB 1.228 43.165 42.059 -0.204 0.000 1.207 77 L HN 0.192 nan 8.230 nan 0.000 0.445 78 E N 0.008 120.288 120.200 0.132 0.000 2.299 78 E HA 0.470 4.820 4.350 0.000 0.000 0.265 78 E C -0.905 175.849 176.600 0.255 0.000 0.911 78 E CA -0.735 55.764 56.400 0.164 0.000 0.789 78 E CB 2.411 32.178 29.700 0.112 0.000 1.246 78 E HN 0.656 nan 8.360 nan 0.000 0.427 79 T N -1.288 113.365 114.554 0.165 0.000 2.952 79 T HA 0.629 4.979 4.350 0.000 0.000 0.286 79 T C -0.764 174.017 174.700 0.135 0.000 1.024 79 T CA -0.696 61.435 62.100 0.052 0.000 1.029 79 T CB 0.685 69.460 68.868 -0.155 0.000 1.094 79 T HN 0.535 nan 8.240 nan 0.000 0.515 80 Y N -1.452 118.840 120.300 -0.012 0.000 2.581 80 Y HA 0.734 5.284 4.550 0.000 0.000 0.345 80 Y C -0.821 175.078 175.900 -0.003 0.000 1.036 80 Y CA -1.535 56.571 58.100 0.010 0.000 1.042 80 Y CB 1.413 39.900 38.460 0.045 0.000 1.289 80 Y HN 0.631 nan 8.280 nan 0.000 0.471 81 K N 2.289 122.730 120.400 0.067 0.000 2.234 81 K HA 0.437 4.757 4.320 0.000 0.000 0.282 81 K C -0.816 175.797 176.600 0.021 0.000 1.039 81 K CA -0.784 55.488 56.287 -0.026 0.000 0.928 81 K CB 1.637 34.152 32.500 0.026 0.000 1.039 81 K HN 0.577 nan 8.250 nan 0.000 0.470 82 V N 3.243 123.112 119.914 -0.075 0.000 2.673 82 V HA -0.113 4.007 4.120 0.000 0.000 0.303 82 V C 0.580 176.703 176.094 0.049 0.000 1.046 82 V CA -0.133 62.177 62.300 0.018 0.000 1.126 82 V CB 0.270 32.082 31.823 -0.018 0.000 0.934 82 V HN 0.732 nan 8.190 nan 0.000 0.487 83 N N 3.815 122.572 118.700 0.094 0.000 2.434 83 N HA 0.010 4.750 4.740 0.000 0.000 0.268 83 N C 0.292 175.813 175.510 0.020 0.000 1.256 83 N CA 0.529 53.623 53.050 0.075 0.000 0.914 83 N CB 0.255 38.814 38.487 0.120 0.000 1.088 83 N HN 0.818 nan 8.380 nan 0.000 0.478 84 E N 2.852 123.052 120.200 0.000 0.000 3.029 84 E HA 0.111 4.461 4.350 0.000 0.000 0.196 84 E C 0.392 176.975 176.600 -0.028 0.000 0.973 84 E CA -0.062 56.317 56.400 -0.034 0.000 1.242 84 E CB 0.309 29.974 29.700 -0.058 0.000 1.056 84 E HN 0.439 nan 8.360 nan 0.000 0.469 85 V N 0.571 120.482 119.914 -0.004 0.000 2.307 85 V HA -0.167 3.953 4.120 0.000 0.000 0.245 85 V C 0.962 177.049 176.094 -0.012 0.000 1.045 85 V CA 1.637 63.934 62.300 -0.006 0.000 1.024 85 V CB -0.100 31.724 31.823 0.002 0.000 0.651 85 V HN 0.252 nan 8.190 nan 0.000 0.449 86 E N -0.729 119.471 120.200 -0.000 0.000 3.099 86 E HA 0.380 4.730 4.350 0.000 0.000 0.259 86 E C 0.230 176.823 176.600 -0.011 0.000 1.274 86 E CA -0.630 55.772 56.400 0.003 0.000 1.111 86 E CB 0.217 29.931 29.700 0.024 0.000 1.327 86 E HN 0.293 nan 8.360 nan 0.000 0.652 87 R N 0.242 120.756 120.500 0.023 0.000 2.490 87 R HA 0.257 4.597 4.340 0.000 0.000 0.280 87 R C -0.471 175.769 176.300 -0.100 0.000 1.077 87 R CA -0.540 55.548 56.100 -0.018 0.000 1.065 87 R CB 0.115 30.473 30.300 0.096 0.000 1.003 87 R HN 0.170 nan 8.270 nan 0.000 0.470 88 L N 2.642 123.611 121.223 -0.423 0.000 2.468 88 L HA 0.382 4.722 4.340 0.000 0.000 0.254 88 L C 0.246 176.834 176.870 -0.469 0.000 1.171 88 L CA 0.190 54.672 54.840 -0.595 0.000 0.809 88 L CB 0.433 41.839 42.059 -1.090 0.000 1.155 88 L HN 0.469 nan 8.230 nan 0.000 0.473 89 I N 0.079 120.537 120.570 -0.186 0.000 2.498 89 I HA 0.268 4.438 4.170 0.000 0.000 0.290 89 I C -0.666 175.735 176.117 0.473 0.000 1.032 89 I CA -0.498 60.867 61.300 0.109 0.000 1.073 89 I CB 1.637 39.564 38.000 -0.121 0.000 1.251 89 I HN 0.541 nan 8.210 nan 0.000 0.426 90 H N 5.464 124.865 119.070 0.552 0.000 2.541 90 H HA 0.320 4.876 4.556 0.000 0.000 0.316 90 H C -1.331 174.248 175.328 0.419 0.000 1.043 90 H CA -0.685 55.637 56.048 0.456 0.000 1.232 90 H CB 0.899 30.860 29.762 0.332 0.000 1.406 90 H HN 0.624 nan 8.280 nan 0.000 0.469 91 H N 4.538 123.719 119.070 0.184 0.000 2.541 91 H HA 0.408 4.964 4.556 0.000 0.000 0.316 91 H C -1.448 173.865 175.328 -0.024 0.000 1.043 91 H CA -0.439 55.654 56.048 0.075 0.000 1.232 91 H CB 0.870 30.682 29.762 0.082 0.000 1.406 91 H HN 0.344 nan 8.280 nan 0.000 0.469 92 V N 5.876 125.641 119.914 -0.248 0.000 2.808 92 V HA 0.256 4.376 4.120 0.000 0.000 0.308 92 V C -0.739 175.293 176.094 -0.104 0.000 1.099 92 V CA -0.914 61.291 62.300 -0.158 0.000 0.920 92 V CB 1.526 33.185 31.823 -0.274 0.000 1.014 92 V HN 1.034 nan 8.190 nan 0.000 0.425 93 K N 4.748 125.123 120.400 -0.041 0.000 3.278 93 K HA -0.217 4.103 4.320 0.000 0.000 0.270 93 K C 0.938 177.500 176.600 -0.063 0.000 0.955 93 K CA 0.913 57.192 56.287 -0.013 0.000 0.723 93 K CB -1.569 30.942 32.500 0.019 0.000 1.382 93 K HN 1.949 nan 8.250 nan 0.000 0.461 94 G N -0.027 108.699 108.800 -0.124 0.000 2.168 94 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 94 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 94 G C -0.042 174.699 174.900 -0.264 0.000 0.977 94 G CA 1.066 46.121 45.100 -0.075 0.000 0.659 94 G HN 0.448 nan 8.290 nan 0.000 0.533 95 K N 0.104 120.162 120.400 -0.571 0.000 2.422 95 K HA 0.616 4.936 4.320 0.000 0.000 0.251 95 K C -0.468 175.763 176.600 -0.615 0.000 0.933 95 K CA -0.510 55.493 56.287 -0.474 0.000 0.798 95 K CB 1.383 33.664 32.500 -0.366 0.000 1.238 95 K HN 0.050 nan 8.250 nan 0.000 0.428 96 S N 2.332 117.826 115.700 -0.342 0.000 2.480 96 S HA 0.374 4.844 4.470 0.000 0.000 0.286 96 S C -1.358 173.044 174.600 -0.331 0.000 1.180 96 S CA -0.383 57.746 58.200 -0.118 0.000 1.075 96 S CB 0.293 63.534 63.200 0.068 0.000 0.996 96 S HN 0.399 nan 8.310 nan 0.000 0.487 97 Y N 2.681 123.071 120.300 0.149 0.000 2.555 97 Y HA 0.348 4.898 4.550 0.000 0.000 0.326 97 Y C -2.472 173.640 175.900 0.352 0.000 0.984 97 Y CA -2.399 55.834 58.100 0.221 0.000 1.298 97 Y CB 0.717 39.301 38.460 0.206 0.000 1.094 97 Y HN 0.458 nan 8.280 nan 0.000 0.500 98 P HA 0.221 nan 4.420 nan 0.000 0.271 98 P C -0.880 176.708 177.300 0.480 0.000 1.218 98 P CA -0.022 63.305 63.100 0.377 0.000 0.780 98 P CB 0.558 32.484 31.700 0.377 0.000 0.901 99 F N -0.946 119.129 119.950 0.208 0.000 2.668 99 F HA 0.690 5.217 4.527 0.000 0.000 0.309 99 F C -0.723 175.147 175.800 0.117 0.000 1.117 99 F CA -1.301 56.802 58.000 0.172 0.000 0.951 99 F CB 1.455 40.559 39.000 0.173 0.000 1.323 99 F HN 0.046 nan 8.300 nan 0.000 0.451 100 R N 0.833 121.461 120.500 0.214 0.000 2.875 100 R HA 0.820 5.160 4.340 0.000 0.000 0.251 100 R C -0.143 176.263 176.300 0.176 0.000 1.123 100 R CA -0.688 55.459 56.100 0.077 0.000 1.064 100 R CB 1.543 31.882 30.300 0.066 0.000 1.205 100 R HN 1.400 nan 8.270 nan 0.000 0.503 101 G N 0.619 109.451 108.800 0.054 0.000 2.829 101 G HA2 -0.182 3.778 3.960 0.000 0.000 0.628 101 G HA3 -0.182 3.778 3.960 0.000 0.000 0.628 101 G C -2.161 172.721 174.900 -0.030 0.000 1.412 101 G CA -0.793 44.315 45.100 0.014 0.000 0.864 101 G HN 0.445 nan 8.290 nan 0.000 0.544 102 P HA 0.192 nan 4.420 nan 0.000 0.220 102 P C 0.449 177.472 177.300 -0.461 0.000 1.152 102 P CA 1.121 63.835 63.100 -0.644 0.000 0.812 102 P CB 0.118 30.945 31.700 -1.454 0.000 0.792 103 F N -1.094 118.972 119.950 0.192 0.000 2.563 103 F HA 0.467 4.994 4.527 0.000 0.000 0.316 103 F C -2.347 173.166 175.800 -0.477 0.000 1.076 103 F CA -3.330 54.633 58.000 -0.061 0.000 0.921 103 F CB 1.047 39.941 39.000 -0.176 0.000 1.209 103 F HN -0.417 nan 8.300 nan 0.000 0.462 104 P HA 0.139 nan 4.420 nan 0.000 0.267 104 P C -2.534 174.464 177.300 -0.504 0.000 1.209 104 P CA -0.828 61.555 63.100 -1.196 0.000 0.763 104 P CB -0.087 31.098 31.700 -0.858 0.000 0.816 105 P HA 0.147 nan 4.420 nan 0.000 0.275 105 P C -0.834 176.247 177.300 -0.366 0.000 1.227 105 P CA 0.067 62.969 63.100 -0.329 0.000 0.781 105 P CB 0.571 32.100 31.700 -0.284 0.000 0.906 106 V N 3.420 123.089 119.914 -0.408 0.000 2.444 106 V HA 0.232 4.352 4.120 0.000 0.000 0.294 106 V C 0.011 175.917 176.094 -0.314 0.000 1.022 106 V CA -0.192 61.922 62.300 -0.310 0.000 0.850 106 V CB 1.530 33.127 31.823 -0.377 0.000 0.992 106 V HN 0.688 nan 8.190 nan 0.000 0.426 107 W N 1.313 122.593 121.300 -0.033 0.000 2.630 107 W HA 0.173 4.833 4.660 0.000 0.000 0.275 107 W C 1.419 177.933 176.519 -0.008 0.000 1.192 107 W CA -0.092 57.238 57.345 -0.025 0.000 1.410 107 W CB 0.179 29.622 29.460 -0.029 0.000 1.075 107 W HN 0.495 nan 8.180 nan 0.000 0.581 108 N N 2.193 121.020 118.700 0.212 0.000 2.411 108 N HA -0.056 4.684 4.740 0.000 0.000 0.265 108 N C -1.778 173.811 175.510 0.131 0.000 1.266 108 N CA -0.346 52.789 53.050 0.141 0.000 0.889 108 N CB 1.259 39.809 38.487 0.104 0.000 1.069 108 N HN -0.128 nan 8.380 nan 0.000 0.476 109 P HA -0.131 nan 4.420 nan 0.000 0.215 109 P C 1.579 178.956 177.300 0.130 0.000 1.153 109 P CA 0.854 64.017 63.100 0.105 0.000 0.853 109 P CB 0.301 32.041 31.700 0.067 0.000 0.788 110 I N -0.757 119.871 120.570 0.096 0.000 2.179 110 I HA -0.168 4.002 4.170 0.000 0.000 0.242 110 I C 1.991 178.168 176.117 0.100 0.000 1.088 110 I CA 1.910 63.257 61.300 0.079 0.000 1.357 110 I CB -2.076 35.962 38.000 0.064 0.000 1.051 110 I HN 0.024 nan 8.210 nan 0.000 0.409 111 T N 0.324 114.950 114.554 0.120 0.000 2.788 111 T HA -0.239 4.111 4.350 0.000 0.000 0.268 111 T C 1.885 176.677 174.700 0.154 0.000 1.044 111 T CA 1.391 63.581 62.100 0.150 0.000 1.139 111 T CB -0.604 68.332 68.868 0.112 0.000 0.867 111 T HN 0.319 nan 8.240 nan 0.000 0.454 112 Y N 1.817 122.118 120.300 0.002 0.000 2.181 112 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 112 Y C 2.015 177.929 175.900 0.023 0.000 1.146 112 Y CA 1.108 59.190 58.100 -0.030 0.000 1.164 112 Y CB -0.473 37.944 38.460 -0.071 0.000 0.982 112 Y HN 0.107 nan 8.280 nan 0.000 0.515 113 L N -0.141 121.138 121.223 0.094 0.000 2.042 113 L HA -0.238 4.102 4.340 0.000 0.000 0.210 113 L C 2.180 179.000 176.870 -0.083 0.000 1.076 113 L CA 1.827 56.663 54.840 -0.006 0.000 0.749 113 L CB -0.659 41.414 42.059 0.025 0.000 0.893 113 L HN 0.241 nan 8.230 nan 0.000 0.432 114 D N -0.903 119.482 120.400 -0.025 0.000 2.097 114 D HA -0.195 4.445 4.640 0.000 0.000 0.197 114 D C 2.189 178.429 176.300 -0.100 0.000 0.984 114 D CA 1.268 55.248 54.000 -0.033 0.000 0.826 114 D CB 0.041 40.861 40.800 0.033 0.000 0.973 114 D HN 0.295 nan 8.370 nan 0.000 0.460 115 H N -0.181 118.772 119.070 -0.196 0.000 2.293 115 H HA -0.120 4.436 4.556 0.000 0.000 0.300 115 H C 2.163 177.359 175.328 -0.220 0.000 1.082 115 H CA 1.259 57.174 56.048 -0.221 0.000 1.308 115 H CB -0.237 29.441 29.762 -0.139 0.000 1.375 115 H HN 0.290 nan 8.280 nan 0.000 0.495 116 N N 1.132 119.701 118.700 -0.218 0.000 2.069 116 N HA -0.185 4.555 4.740 0.000 0.000 0.191 116 N C 1.838 177.257 175.510 -0.152 0.000 1.031 116 N CA 0.963 53.870 53.050 -0.239 0.000 0.852 116 N CB -0.229 37.995 38.487 -0.439 0.000 1.018 116 N HN 0.408 nan 8.380 nan 0.000 0.423 117 N N -0.064 118.539 118.700 -0.162 0.000 2.120 117 N HA -0.193 4.547 4.740 0.000 0.000 0.188 117 N C 1.909 177.301 175.510 -0.196 0.000 1.024 117 N CA 0.841 53.800 53.050 -0.153 0.000 0.852 117 N CB -0.319 38.093 38.487 -0.125 0.000 1.003 117 N HN 0.234 nan 8.380 nan 0.000 0.424 118 F N 0.729 120.442 119.950 -0.396 0.000 2.069 118 F HA -0.143 4.384 4.527 0.000 0.000 0.298 118 F C 1.813 177.282 175.800 -0.551 0.000 1.113 118 F CA 1.786 59.448 58.000 -0.564 0.000 1.214 118 F CB -0.805 37.669 39.000 -0.876 0.000 0.978 118 F HN 0.099 nan 8.300 nan 0.000 0.474 119 W N 0.434 121.539 121.300 -0.324 0.000 2.358 119 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 119 W C 2.779 179.041 176.519 -0.428 0.000 1.208 119 W CA 1.224 58.295 57.345 -0.456 0.000 1.274 119 W CB -0.681 28.552 29.460 -0.377 0.000 1.138 119 W HN -0.077 nan 8.180 nan 0.000 0.515 120 R N 0.278 120.697 120.500 -0.135 0.000 2.083 120 R HA -0.167 4.173 4.340 0.000 0.000 0.237 120 R C 1.941 178.105 176.300 -0.226 0.000 1.137 120 R CA 2.316 58.315 56.100 -0.168 0.000 0.951 120 R CB -0.719 29.486 30.300 -0.158 0.000 0.851 120 R HN 0.042 nan 8.270 nan 0.000 0.434 121 T N 1.245 115.620 114.554 -0.299 0.000 2.777 121 T HA -0.110 4.240 4.350 0.000 0.000 0.266 121 T C 1.849 176.320 174.700 -0.381 0.000 1.040 121 T CA 1.355 63.267 62.100 -0.313 0.000 1.141 121 T CB -0.049 68.629 68.868 -0.316 0.000 0.868 121 T HN 0.179 nan 8.240 nan 0.000 0.444 122 M N 1.593 120.877 119.600 -0.528 0.000 2.080 122 M HA -0.118 4.362 4.480 0.000 0.000 0.260 122 M C 1.857 177.988 176.300 -0.281 0.000 1.068 122 M CA 1.556 56.584 55.300 -0.453 0.000 1.109 122 M CB -1.037 31.263 32.600 -0.499 0.000 1.342 122 M HN 0.188 nan 8.290 nan 0.000 0.405 123 D N 0.400 120.661 120.400 -0.232 0.000 2.183 123 D HA -0.118 4.522 4.640 0.000 0.000 0.203 123 D C 1.600 177.808 176.300 -0.153 0.000 0.969 123 D CA 0.980 54.874 54.000 -0.177 0.000 0.842 123 D CB -0.281 40.427 40.800 -0.153 0.000 0.957 123 D HN 0.297 nan 8.370 nan 0.000 0.484 124 D N 0.340 120.645 120.400 -0.158 0.000 2.097 124 D HA -0.104 4.536 4.640 0.000 0.000 0.195 124 D C 2.222 178.483 176.300 -0.065 0.000 0.989 124 D CA 0.772 54.706 54.000 -0.110 0.000 0.827 124 D CB -0.220 40.513 40.800 -0.113 0.000 0.966 124 D HN 0.234 nan 8.370 nan 0.000 0.456 125 M N 0.240 119.764 119.600 -0.127 0.000 2.117 125 M HA -0.058 4.422 4.480 0.000 0.000 0.262 125 M C 2.358 178.671 176.300 0.021 0.000 1.065 125 M CA 1.652 56.887 55.300 -0.109 0.000 1.114 125 M CB -0.523 31.724 32.600 -0.588 0.000 1.361 125 M HN 0.030 nan 8.290 nan 0.000 0.408 126 G N 0.348 109.097 108.800 -0.085 0.000 2.469 126 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 126 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 126 G C 1.618 176.497 174.900 -0.035 0.000 1.136 126 G CA 0.816 45.877 45.100 -0.066 0.000 0.759 126 G HN 0.417 nan 8.290 nan 0.000 0.562 127 R N 0.085 120.561 120.500 -0.041 0.000 2.237 127 R HA 0.003 4.343 4.340 0.000 0.000 0.219 127 R C 1.766 178.060 176.300 -0.011 0.000 1.080 127 R CA 0.819 56.891 56.100 -0.045 0.000 0.995 127 R CB 0.046 30.313 30.300 -0.054 0.000 0.875 127 R HN 0.274 nan 8.270 nan 0.000 0.462 128 E N 0.248 120.484 120.200 0.059 0.000 2.489 128 E HA 0.069 4.419 4.350 0.000 0.000 0.193 128 E C 0.083 176.702 176.600 0.032 0.000 1.057 128 E CA 0.401 56.833 56.400 0.055 0.000 0.866 128 E CB 0.373 30.144 29.700 0.118 0.000 0.916 128 E HN 0.330 nan 8.360 nan 0.000 0.500 129 I N 2.784 123.386 120.570 0.054 0.000 2.354 129 I HA 0.201 4.371 4.170 0.000 0.000 0.286 129 I C -2.413 173.693 176.117 -0.018 0.000 1.007 129 I CA -2.370 58.958 61.300 0.047 0.000 1.167 129 I CB 1.473 39.566 38.000 0.156 0.000 1.320 129 I HN -0.338 nan 8.210 nan 0.000 0.458 130 P HA 0.111 nan 4.420 nan 0.000 0.267 130 P C 0.481 177.735 177.300 -0.076 0.000 1.205 130 P CA 0.158 63.176 63.100 -0.137 0.000 0.765 130 P CB 0.889 32.453 31.700 -0.227 0.000 0.828 131 S N 1.952 117.620 115.700 -0.052 0.000 2.382 131 S HA -0.155 4.315 4.470 0.000 0.000 0.228 131 S C 1.240 175.931 174.600 0.153 0.000 1.027 131 S CA 1.734 59.980 58.200 0.077 0.000 0.991 131 S CB -0.555 62.590 63.200 -0.091 0.000 0.823 131 S HN 0.674 nan 8.310 nan 0.000 0.469 132 D N 0.410 120.747 120.400 -0.104 0.000 2.339 132 D HA 0.282 4.922 4.640 0.000 0.000 0.217 132 D C 0.287 176.345 176.300 -0.404 0.000 1.050 132 D CA 0.297 54.188 54.000 -0.182 0.000 0.856 132 D CB 0.109 40.735 40.800 -0.291 0.000 0.922 132 D HN 0.266 nan 8.370 nan 0.000 0.518 133 A N 1.156 123.570 122.820 -0.676 0.000 3.330 133 A HA 0.342 4.662 4.320 0.000 0.000 0.256 133 A C -2.159 174.609 177.584 -1.361 0.000 1.185 133 A CA -0.745 50.379 52.037 -1.522 0.000 0.940 133 A CB 0.798 19.201 19.000 -0.995 0.000 1.397 133 A HN -0.102 nan 8.150 nan 0.000 0.678 134 P HA -0.181 nan 4.420 nan 0.000 0.219 134 P C 1.244 178.348 177.300 -0.326 0.000 1.146 134 P CA 1.517 64.320 63.100 -0.495 0.000 0.808 134 P CB -0.339 31.058 31.700 -0.505 0.000 0.779 135 W N 0.861 122.085 121.300 -0.126 0.000 2.611 135 W HA 0.109 4.769 4.660 0.000 0.000 0.251 135 W C 1.355 177.824 176.519 -0.082 0.000 1.265 135 W CA 0.412 57.702 57.345 -0.091 0.000 1.295 135 W CB -1.411 27.991 29.460 -0.096 0.000 1.129 135 W HN -0.108 nan 8.180 nan 0.000 0.630 136 K N 0.807 121.008 120.400 -0.332 0.000 2.404 136 K HA 0.299 4.619 4.320 0.000 0.000 0.194 136 K C 1.048 177.548 176.600 -0.166 0.000 1.023 136 K CA 0.224 56.395 56.287 -0.193 0.000 1.094 136 K CB -0.033 32.306 32.500 -0.267 0.000 0.841 136 K HN 0.096 nan 8.250 nan 0.000 0.523 137 A N 2.419 125.136 122.820 -0.171 0.000 2.540 137 A HA 0.062 4.382 4.320 0.000 0.000 0.239 137 A C -1.638 175.804 177.584 -0.236 0.000 1.061 137 A CA -0.936 50.994 52.037 -0.180 0.000 0.758 137 A CB 0.069 18.983 19.000 -0.143 0.000 0.991 137 A HN -0.013 nan 8.150 nan 0.000 0.502 138 P HA -0.135 nan 4.420 nan 0.000 0.216 138 P C 0.534 177.627 177.300 -0.346 0.000 1.150 138 P CA 1.227 64.176 63.100 -0.252 0.000 0.843 138 P CB 0.044 31.613 31.700 -0.219 0.000 0.787 139 L N -2.113 118.733 121.223 -0.629 0.000 2.912 139 L HA 0.336 4.676 4.340 0.000 0.000 0.240 139 L C 1.849 178.303 176.870 -0.694 0.000 1.262 139 L CA -0.302 54.073 54.840 -0.775 0.000 1.058 139 L CB -0.545 40.759 42.059 -1.257 0.000 1.383 139 L HN -0.088 nan 8.230 nan 0.000 0.512 140 A N 0.547 123.145 122.820 -0.370 0.000 1.873 140 A HA -0.217 4.103 4.320 0.000 0.000 0.218 140 A C 2.192 179.766 177.584 -0.016 0.000 1.193 140 A CA 1.707 53.668 52.037 -0.127 0.000 0.629 140 A CB -0.168 18.812 19.000 -0.032 0.000 0.826 140 A HN 0.505 nan 8.150 nan 0.000 0.447 141 E N -0.846 119.331 120.200 -0.038 0.000 2.031 141 E HA -0.241 4.109 4.350 0.000 0.000 0.193 141 E C 2.127 178.758 176.600 0.052 0.000 0.994 141 E CA 1.283 57.694 56.400 0.019 0.000 0.800 141 E CB -0.281 29.417 29.700 -0.003 0.000 0.752 141 E HN 0.823 nan 8.360 nan 0.000 0.447 142 E N 0.113 120.314 120.200 0.002 0.000 2.070 142 E HA -0.213 4.137 4.350 0.000 0.000 0.197 142 E C 1.802 178.566 176.600 0.274 0.000 1.004 142 E CA 1.381 57.832 56.400 0.084 0.000 0.805 142 E CB -0.024 29.685 29.700 0.015 0.000 0.744 142 E HN 0.289 nan 8.360 nan 0.000 0.451 143 W N 0.846 122.185 121.300 0.064 0.000 2.436 143 W HA -0.027 4.633 4.660 0.000 0.000 0.284 143 W C 1.969 178.558 176.519 0.116 0.000 1.225 143 W CA 0.667 58.063 57.345 0.084 0.000 1.271 143 W CB -1.033 28.475 29.460 0.080 0.000 1.114 143 W HN 0.217 nan 8.180 nan 0.000 0.559 144 D N -0.242 120.356 120.400 0.331 0.000 2.269 144 D HA -0.128 4.512 4.640 0.000 0.000 0.208 144 D C 1.314 177.743 176.300 0.216 0.000 0.963 144 D CA 0.954 55.115 54.000 0.267 0.000 0.864 144 D CB -0.214 40.717 40.800 0.218 0.000 0.936 144 D HN -0.102 nan 8.370 nan 0.000 0.505 145 N N -0.254 118.557 118.700 0.185 0.000 2.398 145 N HA 0.088 4.828 4.740 0.000 0.000 0.188 145 N C 0.059 175.650 175.510 0.135 0.000 1.122 145 N CA 0.158 53.292 53.050 0.140 0.000 0.866 145 N CB 0.044 38.595 38.487 0.108 0.000 0.970 145 N HN 0.459 nan 8.380 nan 0.000 0.462 146 M N -1.463 118.233 119.600 0.160 0.000 2.602 146 M HA 0.500 4.980 4.480 0.000 0.000 0.312 146 M C -0.068 176.316 176.300 0.141 0.000 1.181 146 M CA -0.862 54.517 55.300 0.132 0.000 0.910 146 M CB 1.877 34.550 32.600 0.123 0.000 1.723 146 M HN -0.128 nan 8.290 nan 0.000 0.459 147 T N -0.916 113.704 114.554 0.111 0.000 2.816 147 T HA 0.294 4.644 4.350 0.000 0.000 0.282 147 T C 1.088 175.836 174.700 0.080 0.000 0.993 147 T CA -0.843 61.322 62.100 0.109 0.000 0.994 147 T CB 0.860 69.783 68.868 0.091 0.000 1.025 147 T HN 0.769 nan 8.240 nan 0.000 0.529 148 M N 0.255 119.890 119.600 0.058 0.000 2.213 148 M HA -0.024 4.456 4.480 0.000 0.000 0.263 148 M C 2.193 178.477 176.300 -0.027 0.000 1.062 148 M CA 1.559 56.857 55.300 -0.002 0.000 1.105 148 M CB -1.321 31.207 32.600 -0.121 0.000 1.385 148 M HN 0.870 nan 8.290 nan 0.000 0.417 149 K N 0.606 120.995 120.400 -0.018 0.000 2.032 149 K HA -0.195 4.125 4.320 0.000 0.000 0.209 149 K C 1.704 178.293 176.600 -0.018 0.000 1.048 149 K CA 1.685 57.962 56.287 -0.016 0.000 0.927 149 K CB 0.012 32.532 32.500 0.033 0.000 0.712 149 K HN 0.396 nan 8.250 nan 0.000 0.441 150 E N 0.566 120.769 120.200 0.004 0.000 2.085 150 E HA -0.225 4.125 4.350 0.000 0.000 0.194 150 E C 2.072 178.666 176.600 -0.010 0.000 0.994 150 E CA 1.172 57.572 56.400 -0.001 0.000 0.801 150 E CB -0.163 29.552 29.700 0.025 0.000 0.743 150 E HN 0.202 nan 8.360 nan 0.000 0.453 151 L N 1.249 122.472 121.223 -0.000 0.000 2.017 151 L HA -0.181 4.159 4.340 0.000 0.000 0.208 151 L C 2.115 178.986 176.870 0.001 0.000 1.073 151 L CA 1.555 56.389 54.840 -0.010 0.000 0.745 151 L CB -0.371 41.672 42.059 -0.026 0.000 0.894 151 L HN 0.121 nan 8.230 nan 0.000 0.432 152 L N -0.833 120.384 121.223 -0.009 0.000 2.042 152 L HA -0.243 4.097 4.340 0.000 0.000 0.210 152 L C 2.278 179.080 176.870 -0.113 0.000 1.076 152 L CA 1.507 56.303 54.840 -0.075 0.000 0.749 152 L CB -1.121 40.837 42.059 -0.168 0.000 0.893 152 L HN 0.285 nan 8.230 nan 0.000 0.432 153 D N 0.386 120.726 120.400 -0.101 0.000 2.149 153 D HA -0.158 4.482 4.640 0.000 0.000 0.198 153 D C 2.235 178.447 176.300 -0.147 0.000 0.990 153 D CA 1.232 55.156 54.000 -0.127 0.000 0.839 153 D CB -0.025 40.715 40.800 -0.100 0.000 0.948 153 D HN 0.332 nan 8.370 nan 0.000 0.460 154 K N -0.135 120.211 120.400 -0.090 0.000 2.116 154 K HA 0.059 4.379 4.320 0.000 0.000 0.203 154 K C 2.206 178.793 176.600 -0.021 0.000 1.052 154 K CA 0.497 56.742 56.287 -0.070 0.000 0.952 154 K CB 0.119 32.609 32.500 -0.017 0.000 0.729 154 K HN 0.159 nan 8.250 nan 0.000 0.446 155 L N 0.350 121.584 121.223 0.019 0.000 2.249 155 L HA 0.026 4.366 4.340 0.000 0.000 0.207 155 L C 0.735 177.703 176.870 0.163 0.000 1.090 155 L CA -0.031 54.879 54.840 0.117 0.000 0.802 155 L CB 0.189 42.327 42.059 0.131 0.000 0.947 155 L HN 0.095 nan 8.230 nan 0.000 0.453 156 C N -0.063 119.234 119.300 -0.004 0.000 2.281 156 C HA 0.109 4.569 4.460 0.000 0.000 0.336 156 C C 0.777 175.749 174.990 -0.031 0.000 1.217 156 C CA -0.846 58.133 59.018 -0.065 0.000 1.730 156 C CB -0.864 26.708 27.740 -0.280 0.000 2.338 156 C HN 0.472 nan 8.230 nan 0.000 0.521 157 W N 1.885 123.119 121.300 -0.111 0.000 3.290 157 W HA 0.154 4.814 4.660 0.000 0.000 0.287 157 W C 1.322 177.803 176.519 -0.063 0.000 1.288 157 W CA 0.036 57.338 57.345 -0.071 0.000 1.725 157 W CB -0.074 29.357 29.460 -0.048 0.000 1.103 157 W HN 0.673 nan 8.180 nan 0.000 0.670 158 T N -3.694 110.909 114.554 0.082 0.000 2.876 158 T HA 0.293 4.643 4.350 0.000 0.000 0.289 158 T C 0.806 175.482 174.700 -0.040 0.000 1.014 158 T CA -0.630 61.492 62.100 0.037 0.000 0.986 158 T CB 2.607 71.520 68.868 0.076 0.000 1.021 158 T HN -0.233 nan 8.240 nan 0.000 0.458 159 E N 1.212 121.398 120.200 -0.023 0.000 2.153 159 E HA -0.120 4.230 4.350 0.000 0.000 0.194 159 E C 2.123 178.704 176.600 -0.032 0.000 0.988 159 E CA 1.313 57.688 56.400 -0.041 0.000 0.811 159 E CB -0.385 29.306 29.700 -0.016 0.000 0.746 159 E HN 0.747 nan 8.360 nan 0.000 0.466 160 S N 0.537 116.254 115.700 0.029 0.000 2.359 160 S HA -0.191 4.279 4.470 0.000 0.000 0.224 160 S C 2.086 176.695 174.600 0.014 0.000 1.035 160 S CA 1.648 59.920 58.200 0.121 0.000 1.018 160 S CB -0.104 63.247 63.200 0.253 0.000 0.876 160 S HN 0.299 nan 8.310 nan 0.000 0.448 161 A N 1.302 123.962 122.820 -0.267 0.000 1.902 161 A HA -0.069 4.251 4.320 0.000 0.000 0.217 161 A C 2.187 179.388 177.584 -0.640 0.000 1.181 161 A CA 1.850 53.380 52.037 -0.844 0.000 0.623 161 A CB -0.782 17.723 19.000 -0.824 0.000 0.818 161 A HN 0.658 nan 8.150 nan 0.000 0.443 162 K N -0.534 119.612 120.400 -0.422 0.000 2.063 162 K HA -0.225 4.095 4.320 0.000 0.000 0.208 162 K C 2.253 178.701 176.600 -0.255 0.000 1.048 162 K CA 1.806 57.871 56.287 -0.370 0.000 0.928 162 K CB -0.192 32.165 32.500 -0.237 0.000 0.713 162 K HN 0.639 nan 8.250 nan 0.000 0.442 163 Q N 0.190 119.907 119.800 -0.138 0.000 2.079 163 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 163 Q C 2.106 178.117 176.000 0.018 0.000 0.974 163 Q CA 1.299 57.086 55.803 -0.027 0.000 0.840 163 Q CB -0.072 28.690 28.738 0.040 0.000 0.898 163 Q HN 0.215 nan 8.270 nan 0.000 0.430 164 L N 0.411 121.640 121.223 0.012 0.000 2.056 164 L HA -0.061 4.279 4.340 0.000 0.000 0.207 164 L C 2.112 179.053 176.870 0.119 0.000 1.078 164 L CA 1.870 56.787 54.840 0.127 0.000 0.749 164 L CB -0.778 41.402 42.059 0.201 0.000 0.901 164 L HN 0.134 nan 8.230 nan 0.000 0.433 165 A N -1.602 121.085 122.820 -0.221 0.000 1.908 165 A HA -0.216 4.104 4.320 0.000 0.000 0.218 165 A C 2.262 179.834 177.584 -0.020 0.000 1.181 165 A CA 2.330 54.166 52.037 -0.335 0.000 0.627 165 A CB -1.185 17.081 19.000 -1.223 0.000 0.818 165 A HN 0.492 nan 8.150 nan 0.000 0.445 166 T N 0.109 114.615 114.554 -0.081 0.000 2.708 166 T HA -0.145 4.205 4.350 0.000 0.000 0.266 166 T C 1.871 176.605 174.700 0.057 0.000 1.037 166 T CA 1.445 63.526 62.100 -0.031 0.000 1.146 166 T CB -0.419 68.426 68.868 -0.038 0.000 0.865 166 T HN 0.390 nan 8.240 nan 0.000 0.435 167 L N 0.054 121.353 121.223 0.126 0.000 2.042 167 L HA -0.075 4.265 4.340 0.000 0.000 0.210 167 L C 2.231 179.220 176.870 0.200 0.000 1.076 167 L CA 1.503 56.445 54.840 0.170 0.000 0.749 167 L CB -0.391 41.802 42.059 0.223 0.000 0.893 167 L HN 0.220 nan 8.230 nan 0.000 0.432 168 F N -0.428 119.611 119.950 0.148 0.000 2.091 168 F HA -0.278 4.249 4.527 0.000 0.000 0.299 168 F C 2.115 178.031 175.800 0.193 0.000 1.103 168 F CA 2.189 60.319 58.000 0.217 0.000 1.228 168 F CB -0.460 38.815 39.000 0.457 0.000 0.984 168 F HN -0.136 nan 8.300 nan 0.000 0.477 169 V N 0.891 120.884 119.914 0.131 0.000 2.261 169 V HA -0.352 3.768 4.120 0.000 0.000 0.246 169 V C 2.006 178.023 176.094 -0.128 0.000 1.047 169 V CA 2.459 64.634 62.300 -0.209 0.000 1.015 169 V CB -1.047 30.490 31.823 -0.476 0.000 0.642 169 V HN 0.409 nan 8.190 nan 0.000 0.446 170 N N 0.105 118.758 118.700 -0.078 0.000 2.061 170 N HA -0.243 4.497 4.740 0.000 0.000 0.193 170 N C 1.774 177.249 175.510 -0.058 0.000 1.030 170 N CA 1.513 54.524 53.050 -0.065 0.000 0.856 170 N CB -0.247 38.239 38.487 -0.001 0.000 1.023 170 N HN 0.344 nan 8.380 nan 0.000 0.424 171 L N 0.823 122.029 121.223 -0.028 0.000 2.072 171 L HA -0.035 4.305 4.340 0.000 0.000 0.205 171 L C 2.071 178.951 176.870 0.017 0.000 1.079 171 L CA 1.475 56.300 54.840 -0.026 0.000 0.752 171 L CB -0.536 41.471 42.059 -0.087 0.000 0.906 171 L HN 0.229 nan 8.230 nan 0.000 0.436 172 C N -1.334 117.941 119.300 -0.040 0.000 2.440 172 C HA -0.023 4.437 4.460 0.000 0.000 0.278 172 C C 2.228 177.358 174.990 0.235 0.000 1.295 172 C CA 0.960 60.025 59.018 0.078 0.000 1.738 172 C CB -0.614 27.108 27.740 -0.030 0.000 1.987 172 C HN 0.584 nan 8.230 nan 0.000 0.492 173 V N -2.109 117.859 119.914 0.090 0.000 3.276 173 V HA 0.304 4.424 4.120 0.000 0.000 0.319 173 V C 0.763 176.746 176.094 -0.184 0.000 1.476 173 V CA 0.777 63.083 62.300 0.011 0.000 1.097 173 V CB -1.324 30.628 31.823 0.215 0.000 0.988 173 V HN 0.521 nan 8.190 nan 0.000 0.473 174 T N -1.405 112.955 114.554 -0.322 0.000 3.852 174 T HA -0.089 4.261 4.350 0.000 0.000 0.361 174 T C 0.117 174.663 174.700 -0.258 0.000 0.759 174 T CA 1.360 63.240 62.100 -0.367 0.000 1.899 174 T CB -2.563 65.941 68.868 -0.606 0.000 1.822 174 T HN 2.449 nan 8.240 nan 0.000 0.778 175 A N -0.234 122.426 122.820 -0.267 0.000 2.594 175 A HA 0.741 5.061 4.320 0.000 0.000 0.291 175 A C -0.384 176.999 177.584 -0.336 0.000 1.105 175 A CA -1.054 50.746 52.037 -0.394 0.000 0.694 175 A CB 1.247 19.781 19.000 -0.777 0.000 1.291 175 A HN 0.363 nan 8.150 nan 0.000 0.410 176 E N 0.551 120.505 120.200 -0.411 0.000 2.349 176 E HA 0.238 4.588 4.350 0.000 0.000 0.265 176 E C 1.253 177.559 176.600 -0.490 0.000 1.064 176 E CA 0.523 56.648 56.400 -0.458 0.000 0.886 176 E CB 0.915 30.146 29.700 -0.783 0.000 1.036 176 E HN 0.806 nan 8.360 nan 0.000 0.413 177 T N -1.156 113.187 114.554 -0.352 0.000 2.759 177 T HA -0.223 4.127 4.350 0.000 0.000 0.269 177 T C 1.466 176.058 174.700 -0.179 0.000 1.042 177 T CA 1.758 63.712 62.100 -0.242 0.000 1.140 177 T CB -0.429 68.349 68.868 -0.150 0.000 0.864 177 T HN 0.639 nan 8.240 nan 0.000 0.455 178 H N 0.669 119.694 119.070 -0.076 0.000 2.559 178 H HA 0.231 4.787 4.556 0.000 0.000 0.273 178 H C 1.492 176.799 175.328 -0.034 0.000 1.000 178 H CA 0.897 56.917 56.048 -0.047 0.000 1.195 178 H CB -0.210 29.523 29.762 -0.048 0.000 1.368 178 H HN 0.516 nan 8.280 nan 0.000 0.592 179 E N 1.332 121.362 120.200 -0.283 0.000 2.250 179 E HA 0.047 4.397 4.350 0.000 0.000 0.192 179 E C 0.789 177.368 176.600 -0.034 0.000 0.986 179 E CA 0.423 56.735 56.400 -0.147 0.000 0.849 179 E CB 0.821 30.285 29.700 -0.393 0.000 0.797 179 E HN 0.361 nan 8.360 nan 0.000 0.482 180 V N -0.817 119.068 119.914 -0.049 0.000 2.581 180 V HA 0.410 4.530 4.120 0.000 0.000 0.303 180 V C 0.030 176.278 176.094 0.256 0.000 1.041 180 V CA -1.169 61.218 62.300 0.144 0.000 0.907 180 V CB 1.819 33.780 31.823 0.230 0.000 0.994 180 V HN -0.014 nan 8.190 nan 0.000 0.442 181 S N 3.485 119.408 115.700 0.371 0.000 2.549 181 S HA 0.415 4.885 4.470 0.000 0.000 0.286 181 S C 1.430 176.293 174.600 0.439 0.000 1.314 181 S CA 0.221 58.652 58.200 0.384 0.000 1.062 181 S CB 0.943 64.401 63.200 0.430 0.000 0.865 181 S HN 1.767 nan 8.310 nan 0.000 0.498 182 A N 4.771 127.779 122.820 0.313 0.000 1.873 182 A HA -0.007 4.313 4.320 0.000 0.000 0.215 182 A C 2.035 179.804 177.584 0.309 0.000 1.186 182 A CA 1.532 53.727 52.037 0.263 0.000 0.616 182 A CB -0.948 18.127 19.000 0.124 0.000 0.823 182 A HN 0.982 nan 8.150 nan 0.000 0.442 183 L N -1.338 120.108 121.223 0.370 0.000 2.013 183 L HA -0.182 4.158 4.340 0.000 0.000 0.212 183 L C 2.228 179.336 176.870 0.397 0.000 1.073 183 L CA 2.621 57.707 54.840 0.411 0.000 0.753 183 L CB -0.806 41.498 42.059 0.408 0.000 0.890 183 L HN 0.661 nan 8.230 nan 0.000 0.432 184 W N -0.549 120.923 121.300 0.287 0.000 2.355 184 W HA -0.291 4.369 4.660 0.000 0.000 0.309 184 W C 2.361 179.157 176.519 0.461 0.000 1.206 184 W CA 1.998 59.534 57.345 0.318 0.000 1.284 184 W CB -0.701 28.931 29.460 0.288 0.000 1.145 184 W HN 0.293 nan 8.180 nan 0.000 0.502 185 F N 0.676 120.703 119.950 0.128 0.000 2.146 185 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 185 F C 2.094 177.828 175.800 -0.111 0.000 1.096 185 F CA 2.049 59.934 58.000 -0.193 0.000 1.275 185 F CB -0.660 38.392 39.000 0.086 0.000 1.008 185 F HN -0.167 nan 8.300 nan 0.000 0.480 186 L N -1.294 119.941 121.223 0.020 0.000 2.083 186 L HA -0.212 4.128 4.340 0.000 0.000 0.209 186 L C 2.302 179.088 176.870 -0.139 0.000 1.083 186 L CA 1.639 56.427 54.840 -0.086 0.000 0.752 186 L CB -0.956 41.078 42.059 -0.040 0.000 0.899 186 L HN 0.451 nan 8.230 nan 0.000 0.433 187 W N -0.026 121.144 121.300 -0.217 0.000 2.355 187 W HA -0.313 4.347 4.660 0.000 0.000 0.309 187 W C 2.622 178.920 176.519 -0.369 0.000 1.206 187 W CA 1.572 58.770 57.345 -0.246 0.000 1.284 187 W CB -0.611 28.742 29.460 -0.179 0.000 1.145 187 W HN 0.112 nan 8.180 nan 0.000 0.502 188 Y N 0.707 120.549 120.300 -0.763 0.000 2.128 188 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 188 Y C 2.386 177.722 175.900 -0.940 0.000 1.154 188 Y CA 3.037 60.481 58.100 -1.094 0.000 1.149 188 Y CB -0.883 36.886 38.460 -1.151 0.000 0.976 188 Y HN -0.133 nan 8.280 nan 0.000 0.505 189 V N 1.023 120.488 119.914 -0.749 0.000 2.295 189 V HA -0.297 3.823 4.120 0.000 0.000 0.246 189 V C 2.524 178.271 176.094 -0.579 0.000 1.049 189 V CA 2.264 64.207 62.300 -0.594 0.000 1.024 189 V CB -0.711 30.864 31.823 -0.413 0.000 0.648 189 V HN 0.335 nan 8.190 nan 0.000 0.447 190 K N 1.035 121.115 120.400 -0.533 0.000 2.063 190 K HA -0.261 4.059 4.320 0.000 0.000 0.208 190 K C 2.110 178.354 176.600 -0.593 0.000 1.048 190 K CA 2.304 58.313 56.287 -0.463 0.000 0.928 190 K CB -0.169 32.128 32.500 -0.338 0.000 0.713 190 K HN 0.713 nan 8.250 nan 0.000 0.442 191 Q N -0.814 118.482 119.800 -0.841 0.000 2.482 191 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 191 Q C 1.191 176.669 176.000 -0.871 0.000 0.961 191 Q CA 0.805 56.113 55.803 -0.824 0.000 0.945 191 Q CB -0.426 27.672 28.738 -1.066 0.000 1.012 191 Q HN 0.134 nan 8.270 nan 0.000 0.515 192 C N 0.460 119.107 119.300 -1.089 0.000 2.688 192 C HA 0.653 5.113 4.460 0.000 0.000 0.297 192 C C 1.473 175.735 174.990 -1.212 0.000 1.308 192 C CA 0.033 58.044 59.018 -1.679 0.000 1.726 192 C CB -0.869 25.948 27.740 -1.538 0.000 1.982 192 C HN 0.824 nan 8.230 nan 0.000 0.604 193 G N 0.437 108.827 108.800 -0.682 0.000 2.157 193 G HA2 0.239 4.199 3.960 0.000 0.000 0.248 193 G HA3 0.239 4.199 3.960 0.000 0.000 0.248 193 G C 0.507 175.240 174.900 -0.279 0.000 0.979 193 G CA 0.123 45.002 45.100 -0.369 0.000 0.650 193 G HN 1.686 nan 8.290 nan 0.000 0.529 194 G N -2.260 106.344 108.800 -0.326 0.000 2.592 194 G HA2 0.320 4.280 3.960 0.000 0.000 0.684 194 G HA3 0.320 4.280 3.960 0.000 0.000 0.684 194 G C 1.044 175.861 174.900 -0.137 0.000 1.291 194 G CA 0.977 45.946 45.100 -0.218 0.000 0.891 194 G HN 1.864 nan 8.290 nan 0.000 0.544 195 T N -2.910 111.591 114.554 -0.088 0.000 2.684 195 T HA -0.134 4.216 4.350 0.000 0.000 0.267 195 T C 2.344 177.024 174.700 -0.034 0.000 1.036 195 T CA 3.021 65.107 62.100 -0.024 0.000 1.148 195 T CB -0.845 67.907 68.868 -0.192 0.000 0.863 195 T HN 0.997 nan 8.240 nan 0.000 0.436 196 T N 1.260 115.772 114.554 -0.070 0.000 2.708 196 T HA -0.012 4.338 4.350 0.000 0.000 0.266 196 T C 2.139 176.913 174.700 0.124 0.000 1.037 196 T CA 1.460 63.607 62.100 0.080 0.000 1.146 196 T CB -0.308 68.628 68.868 0.112 0.000 0.865 196 T HN 0.299 nan 8.240 nan 0.000 0.435 197 R N 0.954 121.486 120.500 0.053 0.000 2.075 197 R HA 0.153 4.493 4.340 0.000 0.000 0.232 197 R C 2.228 178.617 176.300 0.148 0.000 1.126 197 R CA 1.089 57.241 56.100 0.088 0.000 0.963 197 R CB -0.853 29.462 30.300 0.025 0.000 0.858 197 R HN 0.460 nan 8.270 nan 0.000 0.435 198 I N -0.549 120.048 120.570 0.045 0.000 2.315 198 I HA -0.183 3.987 4.170 0.000 0.000 0.248 198 I C 1.522 177.732 176.117 0.155 0.000 1.117 198 I CA 1.183 62.530 61.300 0.078 0.000 1.404 198 I CB 0.097 38.052 38.000 -0.075 0.000 1.071 198 I HN 0.250 nan 8.210 nan 0.000 0.419 199 I N -0.359 120.313 120.570 0.170 0.000 3.265 199 I HA 0.059 4.229 4.170 0.000 0.000 0.282 199 I C 1.162 177.363 176.117 0.141 0.000 1.207 199 I CA 0.414 61.811 61.300 0.163 0.000 1.449 199 I CB 0.132 38.323 38.000 0.317 0.000 1.121 199 I HN -0.020 nan 8.210 nan 0.000 0.442 200 S N 0.050 115.837 115.700 0.145 0.000 2.576 200 S HA 0.133 4.603 4.470 0.000 0.000 0.276 200 S C 1.212 175.823 174.600 0.018 0.000 1.339 200 S CA -0.054 58.188 58.200 0.071 0.000 1.039 200 S CB 1.256 64.480 63.200 0.039 0.000 0.902 200 S HN 0.297 nan 8.310 nan 0.000 0.516 201 T N 2.276 116.817 114.554 -0.020 0.000 2.824 201 T HA 0.014 4.364 4.350 0.000 0.000 0.238 201 T C 0.647 175.309 174.700 -0.063 0.000 1.067 201 T CA 0.669 62.732 62.100 -0.062 0.000 1.286 201 T CB -0.403 68.421 68.868 -0.073 0.000 0.980 201 T HN 0.629 nan 8.240 nan 0.000 0.414 202 T N 3.384 117.898 114.554 -0.066 0.000 2.871 202 T HA 0.100 4.450 4.350 0.000 0.000 0.296 202 T C 0.776 175.448 174.700 -0.046 0.000 0.998 202 T CA 0.399 62.464 62.100 -0.058 0.000 1.162 202 T CB -0.086 68.745 68.868 -0.062 0.000 0.947 202 T HN 0.524 nan 8.240 nan 0.000 0.536 203 N N 0.478 119.158 118.700 -0.033 0.000 2.778 203 N HA -0.153 4.587 4.740 0.000 0.000 0.249 203 N C 0.199 175.719 175.510 0.017 0.000 1.069 203 N CA 1.540 54.583 53.050 -0.011 0.000 0.831 203 N CB -1.047 37.437 38.487 -0.005 0.000 1.142 203 N HN 0.950 nan 8.380 nan 0.000 0.573 204 G N -3.164 105.640 108.800 0.007 0.000 3.086 204 G HA2 0.571 4.531 3.960 0.000 0.000 0.282 204 G HA3 0.571 4.531 3.960 0.000 0.000 0.282 204 G C 0.981 175.883 174.900 0.004 0.000 1.343 204 G CA -0.051 45.084 45.100 0.058 0.000 0.895 204 G HN 0.272 nan 8.290 nan 0.000 0.557 205 G N -0.995 107.847 108.800 0.070 0.000 2.470 205 G HA2 -0.010 3.950 3.960 0.000 0.000 0.220 205 G HA3 -0.010 3.950 3.960 0.000 0.000 0.220 205 G C 1.158 176.002 174.900 -0.094 0.000 1.121 205 G CA 0.927 45.968 45.100 -0.097 0.000 0.766 205 G HN 0.402 nan 8.290 nan 0.000 0.553 206 Q N -0.497 119.253 119.800 -0.084 0.000 2.188 206 Q HA 0.270 4.610 4.340 0.000 0.000 0.212 206 Q C 1.642 177.547 176.000 -0.159 0.000 0.846 206 Q CA -0.119 55.565 55.803 -0.198 0.000 0.989 206 Q CB 0.744 29.270 28.738 -0.353 0.000 1.114 206 Q HN 0.630 nan 8.270 nan 0.000 0.488 207 E N 0.499 120.630 120.200 -0.115 0.000 2.110 207 E HA -0.079 4.271 4.350 0.000 0.000 0.193 207 E C -0.028 176.496 176.600 -0.127 0.000 0.988 207 E CA 0.801 57.135 56.400 -0.110 0.000 0.804 207 E CB 0.434 30.071 29.700 -0.105 0.000 0.745 207 E HN 0.151 nan 8.360 nan 0.000 0.458 208 R N -0.893 119.513 120.500 -0.157 0.000 2.836 208 R HA 0.471 4.811 4.340 0.000 0.000 0.269 208 R C -1.067 175.029 176.300 -0.340 0.000 1.010 208 R CA -0.750 55.180 56.100 -0.284 0.000 0.930 208 R CB 1.999 32.112 30.300 -0.311 0.000 1.218 208 R HN -0.175 nan 8.270 nan 0.000 0.473 209 K N 0.551 120.591 120.400 -0.600 0.000 2.444 209 K HA 0.432 4.752 4.320 0.000 0.000 0.252 209 K C -1.153 175.144 176.600 -0.506 0.000 0.993 209 K CA -0.714 55.235 56.287 -0.564 0.000 0.847 209 K CB 1.583 33.805 32.500 -0.464 0.000 1.340 209 K HN 0.240 nan 8.250 nan 0.000 0.446 210 F N 1.153 121.053 119.950 -0.082 0.000 2.427 210 F HA 0.129 4.656 4.527 0.000 0.000 0.352 210 F C 0.510 176.381 175.800 0.119 0.000 1.100 210 F CA -0.897 57.102 58.000 -0.002 0.000 1.191 210 F CB 0.852 39.822 39.000 -0.051 0.000 1.128 210 F HN 0.013 nan 8.300 nan 0.000 0.533 211 V N 3.904 124.034 119.914 0.361 0.000 2.493 211 V HA 0.198 4.318 4.120 0.000 0.000 0.292 211 V C 0.965 176.965 176.094 -0.157 0.000 1.016 211 V CA 1.306 63.730 62.300 0.208 0.000 1.097 211 V CB 0.019 31.935 31.823 0.156 0.000 0.947 211 V HN 1.121 nan 8.190 nan 0.000 0.479 212 G N 3.254 111.562 108.800 -0.821 0.000 2.213 212 G HA2 0.154 4.114 3.960 0.000 0.000 0.236 212 G HA3 0.154 4.114 3.960 0.000 0.000 0.236 212 G C 0.781 175.143 174.900 -0.896 0.000 0.991 212 G CA -0.093 44.243 45.100 -1.273 0.000 0.629 212 G HN 2.430 nan 8.290 nan 0.000 0.517 213 G N -1.397 107.185 108.800 -0.363 0.000 2.650 213 G HA2 0.378 4.338 3.960 0.000 0.000 0.686 213 G HA3 0.378 4.338 3.960 0.000 0.000 0.686 213 G C 0.806 175.722 174.900 0.025 0.000 1.205 213 G CA 0.854 45.939 45.100 -0.025 0.000 0.781 213 G HN 1.866 nan 8.290 nan 0.000 0.648 214 S N -0.078 115.689 115.700 0.112 0.000 2.453 214 S HA 0.132 4.602 4.470 0.000 0.000 0.231 214 S C 2.510 177.099 174.600 -0.019 0.000 1.005 214 S CA 1.648 59.917 58.200 0.116 0.000 0.949 214 S CB -0.016 63.304 63.200 0.200 0.000 0.774 214 S HN 2.158 nan 8.310 nan 0.000 0.510 215 G N 1.342 110.142 108.800 0.000 0.000 2.470 215 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 215 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 215 G C 1.435 176.307 174.900 -0.047 0.000 1.121 215 G CA 0.558 45.663 45.100 0.007 0.000 0.766 215 G HN 0.631 nan 8.290 nan 0.000 0.553 216 Q N -0.185 119.552 119.800 -0.105 0.000 2.226 216 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 216 Q C 2.722 178.624 176.000 -0.164 0.000 0.975 216 Q CA 0.942 56.661 55.803 -0.139 0.000 0.866 216 Q CB -0.168 28.460 28.738 -0.182 0.000 0.915 216 Q HN 0.436 nan 8.270 nan 0.000 0.440 217 V N 0.338 120.126 119.914 -0.209 0.000 2.233 217 V HA -0.298 3.822 4.120 0.000 0.000 0.247 217 V C 2.148 178.175 176.094 -0.111 0.000 1.050 217 V CA 2.187 64.365 62.300 -0.204 0.000 1.010 217 V CB -0.672 31.015 31.823 -0.226 0.000 0.637 217 V HN 0.301 nan 8.190 nan 0.000 0.444 218 S N -0.677 114.983 115.700 -0.067 0.000 2.368 218 S HA -0.203 4.267 4.470 0.000 0.000 0.224 218 S C 1.919 176.496 174.600 -0.037 0.000 1.029 218 S CA 1.548 59.727 58.200 -0.035 0.000 0.988 218 S CB -0.299 62.903 63.200 0.003 0.000 0.838 218 S HN 0.687 nan 8.310 nan 0.000 0.462 219 E N 0.958 121.135 120.200 -0.038 0.000 2.077 219 E HA -0.088 4.262 4.350 0.000 0.000 0.193 219 E C 2.348 178.917 176.600 -0.052 0.000 0.989 219 E CA 0.859 57.238 56.400 -0.035 0.000 0.800 219 E CB -0.075 29.605 29.700 -0.034 0.000 0.746 219 E HN 0.356 nan 8.360 nan 0.000 0.452 220 R N 0.197 120.655 120.500 -0.070 0.000 2.148 220 R HA 0.007 4.347 4.340 0.000 0.000 0.223 220 R C 2.319 178.577 176.300 -0.070 0.000 1.088 220 R CA 0.677 56.733 56.100 -0.072 0.000 0.985 220 R CB -0.099 30.148 30.300 -0.088 0.000 0.880 220 R HN 0.215 nan 8.270 nan 0.000 0.451 221 I N 0.662 121.189 120.570 -0.072 0.000 2.252 221 I HA -0.282 3.888 4.170 0.000 0.000 0.245 221 I C 2.644 178.711 176.117 -0.082 0.000 1.102 221 I CA 1.147 62.403 61.300 -0.073 0.000 1.385 221 I CB -0.175 37.786 38.000 -0.065 0.000 1.064 221 I HN 0.206 nan 8.210 nan 0.000 0.414 222 M N 0.867 120.428 119.600 -0.066 0.000 2.108 222 M HA -0.261 4.219 4.480 0.000 0.000 0.261 222 M C 1.696 177.956 176.300 -0.067 0.000 1.066 222 M CA 1.989 57.251 55.300 -0.064 0.000 1.107 222 M CB -0.226 32.348 32.600 -0.043 0.000 1.356 222 M HN 0.146 nan 8.290 nan 0.000 0.406 223 D N 0.702 121.067 120.400 -0.058 0.000 2.116 223 D HA -0.181 4.459 4.640 0.000 0.000 0.193 223 D C 2.013 178.274 176.300 -0.064 0.000 0.998 223 D CA 1.506 55.475 54.000 -0.052 0.000 0.836 223 D CB -0.530 40.243 40.800 -0.045 0.000 0.951 223 D HN 0.426 nan 8.370 nan 0.000 0.449 224 L N 0.027 121.202 121.223 -0.081 0.000 2.083 224 L HA -0.112 4.228 4.340 0.000 0.000 0.209 224 L C 2.413 179.170 176.870 -0.188 0.000 1.083 224 L CA 0.630 55.408 54.840 -0.103 0.000 0.752 224 L CB -0.227 41.771 42.059 -0.102 0.000 0.899 224 L HN 0.040 nan 8.230 nan 0.000 0.433 225 L N -1.158 119.940 121.223 -0.208 0.000 2.341 225 L HA 0.121 4.461 4.340 0.000 0.000 0.214 225 L C 1.678 178.461 176.870 -0.145 0.000 1.115 225 L CA 0.421 55.099 54.840 -0.270 0.000 0.820 225 L CB -0.713 41.214 42.059 -0.221 0.000 0.944 225 L HN 0.440 nan 8.230 nan 0.000 0.452 226 G N 1.917 110.663 108.800 -0.091 0.000 2.611 226 G HA2 -0.453 3.507 3.960 0.000 0.000 0.301 226 G HA3 -0.453 3.507 3.960 0.000 0.000 0.301 226 G C 0.439 175.317 174.900 -0.037 0.000 1.233 226 G CA 0.564 45.635 45.100 -0.048 0.000 0.993 226 G HN 0.524 nan 8.290 nan 0.000 0.553 227 D N 0.728 121.117 120.400 -0.017 0.000 2.363 227 D HA 0.059 4.699 4.640 0.000 0.000 0.226 227 D C 2.041 178.341 176.300 -0.001 0.000 1.020 227 D CA 0.811 54.809 54.000 -0.003 0.000 0.892 227 D CB -0.291 40.516 40.800 0.011 0.000 0.900 227 D HN 0.628 nan 8.370 nan 0.000 0.531 228 R N -0.087 120.402 120.500 -0.018 0.000 2.189 228 R HA 0.067 4.407 4.340 0.000 0.000 0.223 228 R C 0.215 176.488 176.300 -0.045 0.000 1.092 228 R CA 0.373 56.461 56.100 -0.021 0.000 0.989 228 R CB 0.148 30.427 30.300 -0.035 0.000 0.876 228 R HN 0.115 nan 8.270 nan 0.000 0.457 229 V N 2.891 122.775 119.914 -0.051 0.000 2.406 229 V HA 0.115 4.235 4.120 0.000 0.000 0.272 229 V C -0.080 175.985 176.094 -0.048 0.000 1.043 229 V CA -0.413 61.851 62.300 -0.060 0.000 0.915 229 V CB 1.325 33.115 31.823 -0.055 0.000 0.988 229 V HN 0.037 nan 8.190 nan 0.000 0.466 230 K N 6.408 126.766 120.400 -0.071 0.000 2.316 230 K HA 0.550 4.870 4.320 0.000 0.000 0.267 230 K C -0.682 175.883 176.600 -0.059 0.000 1.025 230 K CA -0.315 55.941 56.287 -0.051 0.000 0.896 230 K CB 1.847 34.307 32.500 -0.067 0.000 1.124 230 K HN 0.504 nan 8.250 nan 0.000 0.451 231 L N 1.557 122.757 121.223 -0.038 0.000 2.399 231 L HA 0.190 4.530 4.340 0.000 0.000 0.266 231 L C 0.704 177.547 176.870 -0.045 0.000 1.114 231 L CA -0.257 54.557 54.840 -0.044 0.000 0.804 231 L CB 0.273 42.315 42.059 -0.027 0.000 1.146 231 L HN 0.697 nan 8.230 nan 0.000 0.451 232 E N 0.593 120.752 120.200 -0.068 0.000 2.389 232 E HA -0.230 4.120 4.350 0.000 0.000 0.243 232 E C -0.499 176.060 176.600 -0.067 0.000 1.154 232 E CA 0.300 56.657 56.400 -0.071 0.000 0.723 232 E CB -0.795 28.885 29.700 -0.033 0.000 1.261 232 E HN 0.368 nan 8.360 nan 0.000 0.390 233 R N 0.154 120.597 120.500 -0.095 0.000 2.724 233 R HA 0.247 4.587 4.340 0.000 0.000 0.284 233 R C -2.715 173.509 176.300 -0.126 0.000 1.481 233 R CA -1.960 54.094 56.100 -0.078 0.000 1.652 233 R CB 0.621 30.883 30.300 -0.063 0.000 1.175 233 R HN -0.014 nan 8.270 nan 0.000 0.613 234 P HA -0.001 nan 4.420 nan 0.000 0.271 234 P C -0.339 176.925 177.300 -0.060 0.000 1.226 234 P CA -0.125 62.873 63.100 -0.171 0.000 0.765 234 P CB 0.905 32.520 31.700 -0.141 0.000 0.835 235 V N 5.622 125.512 119.914 -0.040 0.000 2.555 235 V HA 0.061 4.181 4.120 0.000 0.000 0.286 235 V C 1.681 177.791 176.094 0.027 0.000 1.044 235 V CA 0.407 62.703 62.300 -0.007 0.000 1.026 235 V CB 0.360 32.169 31.823 -0.023 0.000 0.981 235 V HN 0.530 nan 8.190 nan 0.000 0.480 236 I N 1.912 122.509 120.570 0.044 0.000 4.323 236 I HA 0.441 4.611 4.170 0.000 0.000 0.328 236 I C -0.015 176.188 176.117 0.144 0.000 1.310 236 I CA 0.124 61.477 61.300 0.087 0.000 1.186 236 I CB 0.576 38.601 38.000 0.042 0.000 1.130 236 I HN 0.500 nan 8.210 nan 0.000 0.411 237 Y N 1.825 122.069 120.300 -0.094 0.000 2.390 237 Y HA 0.663 5.213 4.550 -0.000 0.000 0.324 237 Y C -1.920 173.901 175.900 -0.133 0.000 1.151 237 Y CA -1.618 56.411 58.100 -0.119 0.000 1.053 237 Y CB 1.558 39.980 38.460 -0.064 0.000 1.277 237 Y HN -0.010 nan 8.280 nan 0.000 0.432 238 I N 5.879 126.038 120.570 -0.685 0.000 2.447 238 I HA 0.297 4.467 4.170 0.000 0.000 0.287 238 I C -1.314 174.420 176.117 -0.638 0.000 1.023 238 I CA -0.678 60.300 61.300 -0.537 0.000 1.083 238 I CB 1.775 39.618 38.000 -0.262 0.000 1.245 238 I HN 0.515 nan 8.210 nan 0.000 0.434 239 D N 6.147 126.218 120.400 -0.547 0.000 2.381 239 D HA 0.269 4.909 4.640 0.000 0.000 0.235 239 D C -0.215 176.012 176.300 -0.121 0.000 1.068 239 D CA -0.187 53.603 54.000 -0.348 0.000 0.832 239 D CB 1.585 42.211 40.800 -0.290 0.000 1.101 239 D HN 0.506 nan 8.370 nan 0.000 0.515 240 Q N 1.773 121.544 119.800 -0.049 0.000 2.172 240 Q HA 0.073 4.413 4.340 0.000 0.000 0.217 240 Q C 1.167 177.166 176.000 -0.003 0.000 0.832 240 Q CA 0.002 55.796 55.803 -0.016 0.000 1.010 240 Q CB 0.794 29.538 28.738 0.010 0.000 1.133 240 Q HN 0.564 nan 8.270 nan 0.000 0.489 241 T N -2.555 112.002 114.554 0.005 0.000 3.088 241 T HA 0.118 4.468 4.350 0.000 0.000 0.259 241 T C 0.920 175.627 174.700 0.010 0.000 1.122 241 T CA 0.229 62.339 62.100 0.017 0.000 1.095 241 T CB 0.297 69.186 68.868 0.035 0.000 0.930 241 T HN 0.057 nan 8.240 nan 0.000 0.508 242 R N 0.111 120.612 120.500 0.001 0.000 2.893 242 R HA 0.482 4.822 4.340 0.000 0.000 0.245 242 R C 1.344 177.634 176.300 -0.017 0.000 1.192 242 R CA -0.806 55.293 56.100 -0.002 0.000 1.077 242 R CB 0.877 31.179 30.300 0.003 0.000 1.253 242 R HN 0.056 nan 8.270 nan 0.000 0.505 243 E N 0.665 120.854 120.200 -0.018 0.000 2.085 243 E HA -0.137 4.213 4.350 0.000 0.000 0.194 243 E C -0.294 176.274 176.600 -0.053 0.000 0.994 243 E CA 1.155 57.536 56.400 -0.031 0.000 0.801 243 E CB 0.191 29.877 29.700 -0.024 0.000 0.743 243 E HN 0.294 nan 8.360 nan 0.000 0.453 244 N N 0.270 118.943 118.700 -0.045 0.000 2.443 244 N HA 0.158 4.898 4.740 0.000 0.000 0.295 244 N C -0.845 174.637 175.510 -0.048 0.000 1.076 244 N CA -0.330 52.685 53.050 -0.058 0.000 0.919 244 N CB 2.088 40.553 38.487 -0.037 0.000 1.176 244 N HN -0.165 nan 8.380 nan 0.000 0.487 245 V N 2.271 122.149 119.914 -0.060 0.000 2.572 245 V HA 0.134 4.254 4.120 0.000 0.000 0.291 245 V C 0.549 176.631 176.094 -0.020 0.000 1.039 245 V CA -0.161 62.114 62.300 -0.042 0.000 1.055 245 V CB 0.149 31.950 31.823 -0.037 0.000 0.969 245 V HN 0.377 nan 8.190 nan 0.000 0.482 246 L N 5.500 126.703 121.223 -0.032 0.000 2.296 246 L HA 0.591 4.931 4.340 0.000 0.000 0.286 246 L C -0.642 176.209 176.870 -0.032 0.000 1.023 246 L CA -0.532 54.304 54.840 -0.008 0.000 0.812 246 L CB 1.870 43.934 42.059 0.009 0.000 1.223 246 L HN 0.381 nan 8.230 nan 0.000 0.421 247 V N 2.880 122.822 119.914 0.047 0.000 2.407 247 V HA 0.344 4.464 4.120 0.000 0.000 0.291 247 V C -0.253 175.934 176.094 0.155 0.000 1.018 247 V CA -0.636 61.697 62.300 0.056 0.000 0.842 247 V CB 1.749 33.607 31.823 0.058 0.000 0.996 247 V HN 0.719 nan 8.190 nan 0.000 0.426 248 E N 2.943 123.231 120.200 0.146 0.000 2.191 248 E HA 0.640 4.990 4.350 0.000 0.000 0.274 248 E C -0.219 176.455 176.600 0.123 0.000 0.948 248 E CA -0.453 56.052 56.400 0.176 0.000 0.802 248 E CB 1.775 31.612 29.700 0.228 0.000 1.137 248 E HN 0.833 nan 8.360 nan 0.000 0.397 249 T N 0.991 115.610 114.554 0.109 0.000 2.948 249 T HA 0.193 4.543 4.350 0.000 0.000 0.285 249 T C 0.970 175.632 174.700 -0.065 0.000 1.019 249 T CA -0.845 61.279 62.100 0.039 0.000 1.013 249 T CB 1.105 70.021 68.868 0.080 0.000 1.117 249 T HN 0.439 nan 8.240 nan 0.000 0.533 250 L N 1.336 122.499 121.223 -0.099 0.000 2.083 250 L HA -0.018 4.322 4.340 0.000 0.000 0.209 250 L C 1.930 178.547 176.870 -0.423 0.000 1.083 250 L CA 1.794 56.514 54.840 -0.200 0.000 0.752 250 L CB -0.931 41.074 42.059 -0.091 0.000 0.899 250 L HN 0.891 nan 8.230 nan 0.000 0.433 251 N N -1.231 117.322 118.700 -0.244 0.000 2.413 251 N HA -0.133 4.607 4.740 0.000 0.000 0.207 251 N C -0.349 175.126 175.510 -0.059 0.000 1.206 251 N CA 0.249 53.203 53.050 -0.161 0.000 0.832 251 N CB -0.798 37.688 38.487 -0.002 0.000 1.037 251 N HN 0.577 nan 8.380 nan 0.000 0.467 252 H N -1.333 117.750 119.070 0.021 0.000 2.826 252 H HA -0.125 4.431 4.556 0.000 0.000 0.306 252 H C -0.963 174.363 175.328 -0.003 0.000 1.235 252 H CA 0.745 56.796 56.048 0.005 0.000 1.150 252 H CB -2.176 27.580 29.762 -0.011 0.000 1.409 252 H HN 0.576 nan 8.280 nan 0.000 0.420 253 E N 0.239 120.479 120.200 0.066 0.000 2.202 253 E HA 0.532 4.882 4.350 0.000 0.000 0.272 253 E C 0.012 176.587 176.600 -0.041 0.000 0.951 253 E CA -1.027 55.364 56.400 -0.016 0.000 0.813 253 E CB 1.677 31.389 29.700 0.021 0.000 1.151 253 E HN 0.056 nan 8.360 nan 0.000 0.398 254 M N 2.784 122.259 119.600 -0.208 0.000 2.311 254 M HA 0.350 4.830 4.480 0.000 0.000 0.325 254 M C -2.011 174.070 176.300 -0.365 0.000 1.061 254 M CA -0.431 54.790 55.300 -0.131 0.000 0.957 254 M CB 0.808 33.376 32.600 -0.054 0.000 1.646 254 M HN 0.382 nan 8.290 nan 0.000 0.434 255 Y N 1.747 122.056 120.300 0.014 0.000 2.429 255 Y HA 0.594 5.144 4.550 0.000 0.000 0.342 255 Y C -0.327 175.574 175.900 0.001 0.000 1.004 255 Y CA -0.660 57.443 58.100 0.006 0.000 1.075 255 Y CB 1.639 40.101 38.460 0.002 0.000 1.214 255 Y HN 0.585 nan 8.280 nan 0.000 0.455 256 E N 1.832 122.105 120.200 0.122 0.000 2.199 256 E HA 0.816 5.166 4.350 0.000 0.000 0.265 256 E C -1.501 175.134 176.600 0.058 0.000 0.882 256 E CA -0.645 55.792 56.400 0.061 0.000 0.759 256 E CB 1.181 30.894 29.700 0.022 0.000 1.148 256 E HN 0.782 nan 8.360 nan 0.000 0.412 257 A N 3.678 126.516 122.820 0.030 0.000 2.569 257 A HA 0.386 4.706 4.320 0.000 0.000 0.290 257 A C -0.047 177.505 177.584 -0.052 0.000 1.136 257 A CA -0.642 51.405 52.037 0.017 0.000 0.710 257 A CB 1.503 20.531 19.000 0.047 0.000 1.303 257 A HN 0.678 nan 8.150 nan 0.000 0.413 258 K N -0.873 119.478 120.400 -0.082 0.000 2.116 258 K HA 0.117 4.437 4.320 0.000 0.000 0.203 258 K C -0.722 175.521 176.600 -0.596 0.000 1.052 258 K CA 1.439 57.537 56.287 -0.315 0.000 0.952 258 K CB -0.043 32.311 32.500 -0.243 0.000 0.729 258 K HN 0.599 nan 8.250 nan 0.000 0.446 259 Y N -1.141 119.180 120.300 0.034 0.000 2.588 259 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 259 Y C -0.707 175.217 175.900 0.040 0.000 1.065 259 Y CA -1.302 56.834 58.100 0.060 0.000 1.038 259 Y CB 1.890 40.377 38.460 0.045 0.000 1.297 259 Y HN -0.420 nan 8.280 nan 0.000 0.467 260 V N 3.336 123.387 119.914 0.228 0.000 2.656 260 V HA 0.483 4.603 4.120 0.000 0.000 0.307 260 V C -0.605 175.534 176.094 0.075 0.000 1.051 260 V CA -0.850 61.511 62.300 0.102 0.000 0.893 260 V CB 2.065 33.915 31.823 0.044 0.000 0.999 260 V HN 0.547 nan 8.190 nan 0.000 0.426 261 I N 2.863 123.448 120.570 0.025 0.000 2.339 261 I HA 0.337 4.507 4.170 0.000 0.000 0.290 261 I C 0.315 176.417 176.117 -0.025 0.000 0.994 261 I CA -0.138 61.156 61.300 -0.010 0.000 1.191 261 I CB 1.888 39.892 38.000 0.006 0.000 1.343 261 I HN 0.604 nan 8.210 nan 0.000 0.458 262 S N 5.446 121.099 115.700 -0.078 0.000 2.399 262 S HA 0.496 4.966 4.470 0.000 0.000 0.301 262 S C 0.493 175.171 174.600 0.131 0.000 1.093 262 S CA -0.484 57.745 58.200 0.048 0.000 1.077 262 S CB 0.507 63.777 63.200 0.117 0.000 0.980 262 S HN 0.717 nan 8.310 nan 0.000 0.494 263 A N 5.854 128.740 122.820 0.109 0.000 2.827 263 A HA 0.441 4.761 4.320 0.000 0.000 0.300 263 A C 0.412 178.073 177.584 0.129 0.000 1.237 263 A CA -0.671 51.437 52.037 0.118 0.000 0.964 263 A CB -0.543 18.503 19.000 0.075 0.000 1.143 263 A HN 0.913 nan 8.150 nan 0.000 0.554 264 I N -3.865 116.799 120.570 0.157 0.000 2.750 264 I HA 0.655 4.825 4.170 0.000 0.000 0.308 264 I C -2.898 173.316 176.117 0.161 0.000 1.016 264 I CA -3.049 58.343 61.300 0.152 0.000 1.098 264 I CB 1.449 39.541 38.000 0.153 0.000 1.279 264 I HN -0.164 nan 8.210 nan 0.000 0.454 265 P HA 0.098 nan 4.420 nan 0.000 0.263 265 P C -2.155 175.201 177.300 0.094 0.000 1.175 265 P CA -0.540 62.630 63.100 0.117 0.000 0.761 265 P CB -0.038 31.718 31.700 0.093 0.000 0.794 266 P HA -0.240 nan 4.420 nan 0.000 0.216 266 P C 1.625 178.913 177.300 -0.021 0.000 1.157 266 P CA 1.931 65.041 63.100 0.017 0.000 0.880 266 P CB -0.268 31.410 31.700 -0.037 0.000 0.791 267 T N -1.359 113.156 114.554 -0.066 0.000 2.881 267 T HA -0.067 4.283 4.350 0.000 0.000 0.270 267 T C 1.511 176.202 174.700 -0.016 0.000 1.068 267 T CA 0.734 62.784 62.100 -0.084 0.000 1.131 267 T CB -0.820 67.963 68.868 -0.141 0.000 0.871 267 T HN -0.037 nan 8.240 nan 0.000 0.479 268 L N 0.419 121.661 121.223 0.032 0.000 2.549 268 L HA 0.117 4.457 4.340 0.000 0.000 0.229 268 L C 2.794 179.737 176.870 0.122 0.000 1.158 268 L CA 0.697 55.584 54.840 0.077 0.000 0.842 268 L CB -0.760 41.369 42.059 0.116 0.000 0.952 268 L HN 0.345 nan 8.230 nan 0.000 0.452 269 G N -0.090 108.794 108.800 0.140 0.000 2.479 269 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 269 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 269 G C 1.603 176.648 174.900 0.241 0.000 1.115 269 G CA 0.247 45.492 45.100 0.242 0.000 0.757 269 G HN 0.149 nan 8.290 nan 0.000 0.560 270 M N 0.470 120.137 119.600 0.111 0.000 2.346 270 M HA -0.019 4.461 4.480 0.000 0.000 0.263 270 M C 2.088 178.402 176.300 0.025 0.000 1.064 270 M CA 1.047 56.379 55.300 0.054 0.000 1.083 270 M CB -0.518 32.075 32.600 -0.012 0.000 1.399 270 M HN 0.258 nan 8.290 nan 0.000 0.435 271 K N -0.090 120.347 120.400 0.061 0.000 2.486 271 K HA 0.158 4.478 4.320 0.000 0.000 0.194 271 K C 0.398 177.045 176.600 0.080 0.000 1.033 271 K CA 0.398 56.727 56.287 0.071 0.000 1.004 271 K CB 0.184 32.755 32.500 0.120 0.000 0.798 271 K HN 0.319 nan 8.250 nan 0.000 0.495 272 I N 1.299 121.877 120.570 0.012 0.000 2.377 272 I HA 0.122 4.292 4.170 0.000 0.000 0.293 272 I C 0.159 176.117 176.117 -0.265 0.000 0.987 272 I CA -0.739 60.469 61.300 -0.153 0.000 1.185 272 I CB 1.261 39.005 38.000 -0.426 0.000 1.341 272 I HN 0.045 nan 8.210 nan 0.000 0.455 273 H N 6.041 124.999 119.070 -0.187 0.000 2.562 273 H HA 0.344 4.900 4.556 -0.000 0.000 0.314 273 H C -1.114 174.134 175.328 -0.135 0.000 1.079 273 H CA -0.244 55.800 56.048 -0.007 0.000 1.349 273 H CB 1.168 31.009 29.762 0.131 0.000 1.432 273 H HN 0.326 nan 8.280 nan 0.000 0.479 274 F N 1.991 122.051 119.950 0.183 0.000 2.443 274 F HA 0.162 4.689 4.527 -0.000 0.000 0.335 274 F C 0.601 176.457 175.800 0.093 0.000 1.104 274 F CA -0.715 57.328 58.000 0.073 0.000 1.013 274 F CB 1.311 40.334 39.000 0.039 0.000 1.136 274 F HN 0.468 nan 8.300 nan 0.000 0.470 275 N N 4.619 123.418 118.700 0.165 0.000 2.461 275 N HA 0.421 5.161 4.740 0.000 0.000 0.284 275 N C -3.016 172.544 175.510 0.082 0.000 1.049 275 N CA -2.381 50.754 53.050 0.143 0.000 0.889 275 N CB 2.126 40.726 38.487 0.188 0.000 1.365 275 N HN 0.075 nan 8.380 nan 0.000 0.499 276 P HA 0.318 nan 4.420 nan 0.000 0.275 276 P C -2.655 174.722 177.300 0.129 0.000 1.266 276 P CA -1.036 62.124 63.100 0.100 0.000 0.793 276 P CB -0.361 31.376 31.700 0.062 0.000 1.074 277 P HA 0.081 nan 4.420 nan 0.000 0.268 277 P C 0.090 177.405 177.300 0.025 0.000 1.208 277 P CA 0.272 63.434 63.100 0.103 0.000 0.777 277 P CB 0.162 31.903 31.700 0.069 0.000 0.875 278 L N 3.646 124.835 121.223 -0.056 0.000 2.499 278 L HA 0.113 4.453 4.340 0.000 0.000 0.281 278 L C -1.626 175.190 176.870 -0.091 0.000 1.234 278 L CA -1.491 53.245 54.840 -0.173 0.000 0.839 278 L CB -0.724 41.138 42.059 -0.328 0.000 1.104 278 L HN 0.311 nan 8.230 nan 0.000 0.500 279 P HA -0.053 nan 4.420 nan 0.000 0.268 279 P C 0.623 177.890 177.300 -0.056 0.000 1.208 279 P CA -0.235 62.830 63.100 -0.058 0.000 0.777 279 P CB 0.457 32.121 31.700 -0.059 0.000 0.875 280 M N 1.720 121.300 119.600 -0.033 0.000 2.089 280 M HA -0.216 4.264 4.480 0.000 0.000 0.257 280 M C 1.211 177.517 176.300 0.009 0.000 1.071 280 M CA 2.272 57.563 55.300 -0.014 0.000 1.096 280 M CB -0.365 32.229 32.600 -0.009 0.000 1.330 280 M HN 0.172 nan 8.290 nan 0.000 0.403 281 M N -0.257 119.343 119.600 0.000 0.000 2.086 281 M HA -0.163 4.317 4.480 0.000 0.000 0.261 281 M C 2.317 178.662 176.300 0.074 0.000 1.067 281 M CA 1.824 57.162 55.300 0.063 0.000 1.116 281 M CB -1.486 31.090 32.600 -0.040 0.000 1.348 281 M HN 0.423 nan 8.290 nan 0.000 0.407 282 R N 0.409 120.878 120.500 -0.053 0.000 2.075 282 R HA -0.182 4.158 4.340 0.000 0.000 0.232 282 R C 2.029 178.242 176.300 -0.145 0.000 1.126 282 R CA 1.885 57.904 56.100 -0.135 0.000 0.963 282 R CB -0.274 29.893 30.300 -0.222 0.000 0.858 282 R HN 0.346 nan 8.270 nan 0.000 0.435 283 N N 0.392 119.021 118.700 -0.118 0.000 2.060 283 N HA -0.240 4.500 4.740 0.000 0.000 0.195 283 N C 1.627 177.070 175.510 -0.111 0.000 1.028 283 N CA 2.043 55.031 53.050 -0.103 0.000 0.861 283 N CB -0.018 38.431 38.487 -0.063 0.000 1.029 283 N HN 0.367 nan 8.380 nan 0.000 0.428 284 Q N -1.135 118.606 119.800 -0.098 0.000 2.137 284 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 284 Q C 1.991 177.736 176.000 -0.425 0.000 0.960 284 Q CA 0.708 56.397 55.803 -0.189 0.000 0.847 284 Q CB -0.137 28.561 28.738 -0.067 0.000 0.915 284 Q HN 0.504 nan 8.270 nan 0.000 0.448 285 M N 1.661 121.004 119.600 -0.427 0.000 2.108 285 M HA -0.164 4.316 4.480 0.000 0.000 0.261 285 M C 1.975 178.038 176.300 -0.394 0.000 1.066 285 M CA 1.662 56.650 55.300 -0.520 0.000 1.107 285 M CB -0.484 31.992 32.600 -0.206 0.000 1.356 285 M HN 0.294 nan 8.290 nan 0.000 0.406 286 I N -1.544 118.861 120.570 -0.276 0.000 3.334 286 I HA -0.062 4.108 4.170 0.000 0.000 0.282 286 I C 1.444 177.429 176.117 -0.219 0.000 1.313 286 I CA 1.315 62.483 61.300 -0.221 0.000 1.396 286 I CB -0.994 36.923 38.000 -0.138 0.000 1.054 286 I HN 0.307 nan 8.210 nan 0.000 0.495 287 T N -2.667 111.733 114.554 -0.256 0.000 3.069 287 T HA 0.289 4.639 4.350 0.000 0.000 0.252 287 T C 1.519 176.047 174.700 -0.287 0.000 1.053 287 T CA -0.209 61.752 62.100 -0.231 0.000 0.964 287 T CB -0.015 68.740 68.868 -0.188 0.000 1.005 287 T HN 0.394 nan 8.240 nan 0.000 0.532 288 R N 0.945 121.213 120.500 -0.386 0.000 2.437 288 R HA 0.316 4.656 4.340 0.000 0.000 0.257 288 R C 0.000 175.977 176.300 -0.538 0.000 0.927 288 R CA 0.035 55.876 56.100 -0.432 0.000 1.078 288 R CB 1.274 31.258 30.300 -0.526 0.000 1.161 288 R HN 0.433 nan 8.270 nan 0.000 0.529 289 V N -0.576 119.000 119.914 -0.564 0.000 2.313 289 V HA 0.465 4.585 4.120 0.000 0.000 0.262 289 V C -2.645 173.086 176.094 -0.605 0.000 1.011 289 V CA -2.352 59.500 62.300 -0.747 0.000 0.858 289 V CB 0.606 31.950 31.823 -0.799 0.000 1.104 289 V HN -0.114 nan 8.190 nan 0.000 0.456 290 P HA 0.451 nan 4.420 nan 0.000 0.274 290 P C -0.575 176.392 177.300 -0.555 0.000 1.246 290 P CA -0.270 62.490 63.100 -0.567 0.000 0.795 290 P CB 1.864 33.200 31.700 -0.606 0.000 1.006 291 L N 0.532 121.613 121.223 -0.237 0.000 2.387 291 L HA 0.578 4.918 4.340 0.000 0.000 0.266 291 L C 1.511 178.434 176.870 0.089 0.000 1.059 291 L CA -0.091 54.710 54.840 -0.065 0.000 0.801 291 L CB 0.383 42.440 42.059 -0.003 0.000 1.223 291 L HN 0.477 nan 8.230 nan 0.000 0.456 292 G N -0.324 108.560 108.800 0.140 0.000 2.553 292 G HA2 0.467 4.427 3.960 0.000 0.000 0.278 292 G HA3 0.467 4.427 3.960 0.000 0.000 0.278 292 G C -0.879 174.026 174.900 0.009 0.000 1.349 292 G CA -0.373 44.782 45.100 0.092 0.000 1.037 292 G HN 0.488 nan 8.290 nan 0.000 0.508 293 S N -1.399 114.274 115.700 -0.045 0.000 2.647 293 S HA 0.588 5.058 4.470 0.000 0.000 0.300 293 S C -1.104 173.479 174.600 -0.029 0.000 1.129 293 S CA -0.486 57.714 58.200 -0.000 0.000 1.029 293 S CB 1.666 64.879 63.200 0.021 0.000 1.007 293 S HN 0.801 nan 8.310 nan 0.000 0.484 294 V N 4.768 124.715 119.914 0.054 0.000 3.000 294 V HA 0.589 4.709 4.120 0.000 0.000 0.300 294 V C -1.957 174.291 176.094 0.257 0.000 1.251 294 V CA -0.753 61.611 62.300 0.107 0.000 0.972 294 V CB 1.839 33.657 31.823 -0.009 0.000 1.065 294 V HN 0.879 nan 8.190 nan 0.000 0.431 295 I N 5.207 125.941 120.570 0.274 0.000 2.389 295 I HA 0.520 4.690 4.170 0.000 0.000 0.288 295 I C -0.281 176.077 176.117 0.402 0.000 0.999 295 I CA -0.614 60.866 61.300 0.300 0.000 1.129 295 I CB 1.736 39.854 38.000 0.196 0.000 1.288 295 I HN 0.516 nan 8.210 nan 0.000 0.444 296 K N 6.025 126.701 120.400 0.461 0.000 2.234 296 K HA 0.595 4.915 4.320 0.000 0.000 0.277 296 K C -1.435 175.304 176.600 0.231 0.000 1.038 296 K CA -0.306 56.243 56.287 0.438 0.000 0.888 296 K CB 0.952 33.782 32.500 0.551 0.000 1.091 296 K HN 0.706 nan 8.250 nan 0.000 0.467 297 C N 5.273 124.669 119.300 0.160 0.000 2.441 297 C HA 0.579 5.039 4.460 0.000 0.000 0.318 297 C C -0.846 174.211 174.990 0.112 0.000 1.222 297 C CA -1.102 58.002 59.018 0.143 0.000 1.474 297 C CB 0.068 27.998 27.740 0.318 0.000 2.125 297 C HN 0.734 nan 8.230 nan 0.000 0.479 298 I N 2.932 123.533 120.570 0.052 0.000 2.439 298 I HA 0.412 4.582 4.170 0.000 0.000 0.285 298 I C -0.291 175.865 176.117 0.066 0.000 1.021 298 I CA -0.131 61.155 61.300 -0.023 0.000 1.091 298 I CB 1.452 39.384 38.000 -0.114 0.000 1.242 298 I HN 0.364 nan 8.210 nan 0.000 0.439 299 V N 6.793 126.734 119.914 0.045 0.000 2.370 299 V HA 0.376 4.496 4.120 0.000 0.000 0.279 299 V C -0.591 175.355 176.094 -0.247 0.000 1.029 299 V CA -0.680 61.658 62.300 0.063 0.000 0.870 299 V CB 0.717 32.613 31.823 0.123 0.000 0.984 299 V HN 0.403 nan 8.190 nan 0.000 0.451 300 Y N 4.245 124.507 120.300 -0.064 0.000 2.352 300 Y HA 0.658 5.208 4.550 -0.000 0.000 0.326 300 Y C -0.222 175.547 175.900 -0.218 0.000 1.166 300 Y CA -0.401 57.705 58.100 0.010 0.000 1.182 300 Y CB 1.244 39.807 38.460 0.172 0.000 1.216 300 Y HN 0.529 nan 8.280 nan 0.000 0.474 301 Y N -0.151 120.401 120.300 0.420 0.000 2.605 301 Y HA 0.281 4.831 4.550 0.000 0.000 0.343 301 Y C 1.122 177.170 175.900 0.247 0.000 1.036 301 Y CA -1.416 56.902 58.100 0.363 0.000 1.065 301 Y CB 1.903 40.676 38.460 0.521 0.000 1.288 301 Y HN 0.502 nan 8.280 nan 0.000 0.481 302 K N 0.425 121.041 120.400 0.360 0.000 2.063 302 K HA -0.076 4.244 4.320 0.000 0.000 0.208 302 K C -0.551 176.123 176.600 0.124 0.000 1.048 302 K CA 1.709 58.104 56.287 0.180 0.000 0.928 302 K CB 0.195 32.772 32.500 0.129 0.000 0.713 302 K HN 0.732 nan 8.250 nan 0.000 0.442 303 E N -0.670 119.619 120.200 0.150 0.000 2.408 303 E HA 0.209 4.559 4.350 0.000 0.000 0.275 303 E C -2.672 173.805 176.600 -0.204 0.000 0.935 303 E CA -2.322 54.071 56.400 -0.011 0.000 0.775 303 E CB 2.190 31.871 29.700 -0.031 0.000 1.277 303 E HN -0.030 nan 8.360 nan 0.000 0.455 304 P HA 0.041 nan 4.420 nan 0.000 0.237 304 P C 0.261 176.645 177.300 -1.526 0.000 1.788 304 P CA -0.051 62.130 63.100 -1.531 0.000 1.061 304 P CB -0.923 30.171 31.700 -1.011 0.000 1.967 305 F N 0.239 119.632 119.950 -0.929 0.000 2.269 305 F HA -0.108 4.419 4.527 0.000 0.000 0.301 305 F C 1.758 177.389 175.800 -0.283 0.000 1.082 305 F CA -0.022 57.724 58.000 -0.424 0.000 1.360 305 F CB -1.716 37.166 39.000 -0.197 0.000 1.041 305 F HN 0.140 nan 8.300 nan 0.000 0.512 306 W N 1.394 122.355 121.300 -0.564 0.000 2.374 306 W HA 0.018 4.678 4.660 0.000 0.000 0.288 306 W C 2.038 178.499 176.519 -0.096 0.000 1.218 306 W CA 0.920 58.121 57.345 -0.240 0.000 1.245 306 W CB -1.140 28.102 29.460 -0.363 0.000 1.126 306 W HN -0.137 nan 8.180 nan 0.000 0.545 307 R N 1.144 121.413 120.500 -0.385 0.000 2.120 307 R HA -0.100 4.240 4.340 0.000 0.000 0.234 307 R C 1.986 178.194 176.300 -0.154 0.000 1.123 307 R CA 1.798 57.774 56.100 -0.207 0.000 0.975 307 R CB -0.441 29.671 30.300 -0.312 0.000 0.866 307 R HN 0.262 nan 8.270 nan 0.000 0.446 308 K N 0.656 120.960 120.400 -0.160 0.000 2.209 308 K HA -0.088 4.232 4.320 0.000 0.000 0.204 308 K C 1.395 177.928 176.600 -0.111 0.000 1.048 308 K CA 1.033 57.257 56.287 -0.106 0.000 0.940 308 K CB 0.138 32.598 32.500 -0.067 0.000 0.729 308 K HN 0.087 nan 8.250 nan 0.000 0.451 309 K N 0.676 120.990 120.400 -0.143 0.000 2.417 309 K HA -0.022 4.298 4.320 0.000 0.000 0.196 309 K C -0.469 175.806 176.600 -0.542 0.000 1.023 309 K CA 0.178 56.279 56.287 -0.310 0.000 1.122 309 K CB 0.362 32.671 32.500 -0.319 0.000 0.850 309 K HN 0.024 nan 8.250 nan 0.000 0.521 310 D N 0.357 120.575 120.400 -0.303 0.000 2.746 310 D HA -0.206 4.434 4.640 0.000 0.000 0.236 310 D C -1.432 174.754 176.300 -0.190 0.000 1.129 310 D CA 0.880 54.749 54.000 -0.218 0.000 0.691 310 D CB -1.513 39.178 40.800 -0.183 0.000 1.077 310 D HN 0.337 nan 8.370 nan 0.000 0.432 311 Y N -0.869 119.458 120.300 0.045 0.000 2.364 311 Y HA 0.315 4.865 4.550 0.000 0.000 0.340 311 Y C 2.021 177.992 175.900 0.118 0.000 0.975 311 Y CA -0.952 57.175 58.100 0.045 0.000 1.089 311 Y CB 1.290 39.783 38.460 0.056 0.000 1.192 311 Y HN 0.240 nan 8.280 nan 0.000 0.454 312 C N -0.914 118.498 119.300 0.187 0.000 2.468 312 C HA 0.413 4.873 4.460 0.000 0.000 0.277 312 C C 1.743 176.801 174.990 0.114 0.000 1.400 312 C CA 0.685 59.790 59.018 0.146 0.000 1.770 312 C CB -0.936 26.812 27.740 0.014 0.000 1.905 312 C HN 1.229 nan 8.230 nan 0.000 0.519 313 G N -0.476 108.228 108.800 -0.160 0.000 2.229 313 G HA2 -0.111 3.849 3.960 0.000 0.000 0.189 313 G HA3 -0.111 3.849 3.960 0.000 0.000 0.189 313 G C 0.015 174.583 174.900 -0.553 0.000 1.000 313 G CA 0.150 44.847 45.100 -0.672 0.000 0.663 313 G HN 0.546 nan 8.290 nan 0.000 0.493 314 T N 2.381 116.709 114.554 -0.377 0.000 2.779 314 T HA 0.628 4.978 4.350 0.000 0.000 0.296 314 T C 0.276 174.772 174.700 -0.340 0.000 0.938 314 T CA 0.582 62.442 62.100 -0.401 0.000 1.119 314 T CB 0.831 69.524 68.868 -0.290 0.000 0.891 314 T HN 0.276 nan 8.240 nan 0.000 0.526 315 M N 4.116 123.497 119.600 -0.366 0.000 2.263 315 M HA 0.470 4.950 4.480 0.000 0.000 0.295 315 M C -0.885 175.414 176.300 -0.000 0.000 1.028 315 M CA -0.559 54.644 55.300 -0.161 0.000 0.921 315 M CB 2.130 34.608 32.600 -0.203 0.000 1.601 315 M HN 0.416 nan 8.290 nan 0.000 0.440 316 I N 4.943 125.666 120.570 0.256 0.000 2.330 316 I HA 0.413 4.583 4.170 0.000 0.000 0.286 316 I C -0.761 175.628 176.117 0.454 0.000 1.025 316 I CA -0.275 61.290 61.300 0.440 0.000 1.197 316 I CB 0.683 38.981 38.000 0.497 0.000 1.358 316 I HN 0.601 nan 8.210 nan 0.000 0.467 317 I N 5.278 126.067 120.570 0.364 0.000 2.390 317 I HA 0.292 4.462 4.170 0.000 0.000 0.283 317 I C -0.344 175.952 176.117 0.298 0.000 1.016 317 I CA -0.496 60.993 61.300 0.314 0.000 1.151 317 I CB 1.183 39.300 38.000 0.196 0.000 1.293 317 I HN 0.445 nan 8.210 nan 0.000 0.458 318 D N 4.615 125.195 120.400 0.301 0.000 2.253 318 D HA 0.697 5.337 4.640 0.000 0.000 0.249 318 D C 0.110 176.528 176.300 0.197 0.000 1.049 318 D CA 0.415 54.559 54.000 0.240 0.000 0.929 318 D CB 1.947 42.882 40.800 0.224 0.000 1.176 318 D HN 0.800 nan 8.370 nan 0.000 0.437 319 G N 2.102 110.998 108.800 0.160 0.000 2.697 319 G HA2 -0.109 3.851 3.960 0.000 0.000 0.684 319 G HA3 -0.109 3.851 3.960 0.000 0.000 0.684 319 G C 0.416 175.393 174.900 0.129 0.000 1.274 319 G CA 0.039 45.219 45.100 0.134 0.000 0.806 319 G HN 0.419 nan 8.290 nan 0.000 0.644 320 E N 0.399 120.669 120.200 0.117 0.000 2.153 320 E HA -0.058 4.292 4.350 0.000 0.000 0.194 320 E C 2.137 178.800 176.600 0.106 0.000 0.988 320 E CA 2.434 58.912 56.400 0.130 0.000 0.811 320 E CB 0.053 29.825 29.700 0.120 0.000 0.746 320 E HN 0.646 nan 8.360 nan 0.000 0.466 321 E N 0.379 120.631 120.200 0.088 0.000 2.208 321 E HA 0.073 4.423 4.350 0.000 0.000 0.193 321 E C 0.397 177.029 176.600 0.053 0.000 0.988 321 E CA 0.890 57.330 56.400 0.066 0.000 0.828 321 E CB -0.363 29.375 29.700 0.063 0.000 0.763 321 E HN 0.280 nan 8.360 nan 0.000 0.478 322 A N 2.737 125.599 122.820 0.069 0.000 2.444 322 A HA 0.168 4.488 4.320 0.000 0.000 0.273 322 A C -1.381 176.229 177.584 0.043 0.000 1.136 322 A CA -1.136 50.933 52.037 0.054 0.000 0.799 322 A CB 0.143 19.197 19.000 0.089 0.000 1.081 322 A HN -0.007 nan 8.150 nan 0.000 0.509 323 P HA -0.061 nan 4.420 nan 0.000 0.217 323 P C 0.280 177.611 177.300 0.051 0.000 1.150 323 P CA 1.034 64.139 63.100 0.009 0.000 0.832 323 P CB 0.091 31.778 31.700 -0.022 0.000 0.787 324 V N 0.164 120.125 119.914 0.079 0.000 2.417 324 V HA 0.469 4.589 4.120 0.000 0.000 0.291 324 V C 1.147 177.358 176.094 0.196 0.000 1.024 324 V CA -0.109 62.289 62.300 0.163 0.000 0.861 324 V CB 1.308 33.256 31.823 0.208 0.000 0.985 324 V HN -0.015 nan 8.190 nan 0.000 0.436 325 A N 4.533 127.499 122.820 0.244 0.000 2.220 325 A HA 0.353 4.673 4.320 0.000 0.000 0.211 325 A C 0.097 177.910 177.584 0.382 0.000 1.176 325 A CA 0.469 52.671 52.037 0.275 0.000 0.834 325 A CB 0.173 19.321 19.000 0.247 0.000 0.868 325 A HN 0.766 nan 8.150 nan 0.000 0.488 326 Y N -0.245 120.181 120.300 0.210 0.000 2.480 326 Y HA 0.461 5.011 4.550 0.000 0.000 0.329 326 Y C -0.467 175.484 175.900 0.085 0.000 1.127 326 Y CA -0.381 57.827 58.100 0.180 0.000 1.037 326 Y CB 1.468 40.085 38.460 0.261 0.000 1.320 326 Y HN 0.128 nan 8.280 nan 0.000 0.446 327 T N 3.916 118.148 114.554 -0.537 0.000 2.906 327 T HA 0.873 5.223 4.350 0.000 0.000 0.295 327 T C -1.593 172.665 174.700 -0.737 0.000 1.075 327 T CA -0.823 60.951 62.100 -0.543 0.000 1.005 327 T CB 1.851 70.394 68.868 -0.543 0.000 1.136 327 T HN 0.612 nan 8.240 nan 0.000 0.498 328 L N 1.132 122.048 121.223 -0.511 0.000 2.409 328 L HA 0.488 4.828 4.340 0.000 0.000 0.262 328 L C -0.625 176.047 176.870 -0.329 0.000 0.992 328 L CA -1.255 53.348 54.840 -0.396 0.000 0.817 328 L CB 2.214 44.115 42.059 -0.263 0.000 1.350 328 L HN 0.748 nan 8.230 nan 0.000 0.411 329 D N 1.040 121.279 120.400 -0.269 0.000 2.487 329 D HA -0.066 4.574 4.640 0.000 0.000 0.243 329 D C -0.179 176.130 176.300 0.014 0.000 1.154 329 D CA 0.685 54.609 54.000 -0.127 0.000 0.876 329 D CB 1.102 41.954 40.800 0.087 0.000 1.161 329 D HN 0.519 nan 8.370 nan 0.000 0.478 330 D N 1.800 122.216 120.400 0.027 0.000 2.440 330 D HA 0.068 4.708 4.640 0.000 0.000 0.216 330 D C -0.326 176.057 176.300 0.138 0.000 1.150 330 D CA -0.150 53.897 54.000 0.078 0.000 0.832 330 D CB 0.388 41.174 40.800 -0.023 0.000 0.992 330 D HN 0.236 nan 8.370 nan 0.000 0.502 331 T N 1.681 116.357 114.554 0.202 0.000 2.946 331 T HA -0.000 4.350 4.350 0.000 0.000 0.311 331 T C 0.545 175.325 174.700 0.133 0.000 1.063 331 T CA -0.062 62.157 62.100 0.198 0.000 1.139 331 T CB 0.735 69.726 68.868 0.205 0.000 0.994 331 T HN -0.061 nan 8.240 nan 0.000 0.547 332 K N 3.884 124.326 120.400 0.070 0.000 2.336 332 K HA 0.069 4.389 4.320 0.000 0.000 0.262 332 K C -1.400 175.096 176.600 -0.172 0.000 0.992 332 K CA -1.864 54.367 56.287 -0.094 0.000 0.927 332 K CB 0.084 32.561 32.500 -0.037 0.000 0.956 332 K HN 0.332 nan 8.250 nan 0.000 0.495 333 P HA -0.124 nan 4.420 nan 0.000 0.219 333 P C 0.325 177.556 177.300 -0.114 0.000 1.146 333 P CA 1.314 64.217 63.100 -0.328 0.000 0.808 333 P CB 0.330 31.733 31.700 -0.496 0.000 0.779 334 E N -0.989 119.163 120.200 -0.080 0.000 2.418 334 E HA 0.134 4.484 4.350 0.000 0.000 0.197 334 E C 1.582 178.175 176.600 -0.011 0.000 1.026 334 E CA 1.000 57.386 56.400 -0.022 0.000 0.862 334 E CB -0.789 28.919 29.700 0.013 0.000 0.799 334 E HN 0.306 nan 8.360 nan 0.000 0.518 335 G N 0.673 109.469 108.800 -0.007 0.000 2.176 335 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 335 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 335 G C 0.084 174.981 174.900 -0.004 0.000 0.986 335 G CA 0.216 45.310 45.100 -0.011 0.000 0.643 335 G HN 0.362 nan 8.290 nan 0.000 0.522 336 N N -0.645 118.073 118.700 0.030 0.000 2.530 336 N HA 0.533 5.273 4.740 0.000 0.000 0.283 336 N C 0.507 176.111 175.510 0.157 0.000 1.238 336 N CA -0.852 52.195 53.050 -0.005 0.000 0.971 336 N CB 0.029 38.435 38.487 -0.136 0.000 1.195 336 N HN 0.619 nan 8.380 nan 0.000 0.583 337 Y N -2.768 117.566 120.300 0.057 0.000 3.168 337 Y HA -0.172 4.378 4.550 0.000 0.000 0.207 337 Y C 0.580 176.622 175.900 0.237 0.000 1.280 337 Y CA 0.305 58.493 58.100 0.147 0.000 1.235 337 Y CB -2.342 36.166 38.460 0.080 0.000 1.370 337 Y HN 0.760 nan 8.280 nan 0.000 0.537 338 A N 0.345 123.333 122.820 0.281 0.000 2.567 338 A HA 0.548 4.868 4.320 0.000 0.000 0.240 338 A C 0.739 178.581 177.584 0.430 0.000 1.053 338 A CA 0.643 52.860 52.037 0.299 0.000 0.755 338 A CB 0.089 19.195 19.000 0.177 0.000 0.978 338 A HN 1.500 nan 8.150 nan 0.000 0.507 339 A N 2.506 125.582 122.820 0.427 0.000 2.604 339 A HA 0.634 4.954 4.320 0.000 0.000 0.295 339 A C -1.015 176.559 177.584 -0.015 0.000 1.067 339 A CA -0.534 51.565 52.037 0.102 0.000 0.683 339 A CB 0.987 19.730 19.000 -0.429 0.000 1.281 339 A HN 0.702 nan 8.150 nan 0.000 0.407 340 I N 2.538 122.994 120.570 -0.190 0.000 2.389 340 I HA 0.357 4.527 4.170 0.000 0.000 0.288 340 I C -0.160 175.796 176.117 -0.267 0.000 0.999 340 I CA -0.403 60.645 61.300 -0.419 0.000 1.129 340 I CB 1.597 39.191 38.000 -0.677 0.000 1.288 340 I HN 0.749 nan 8.210 nan 0.000 0.444 341 M N 5.787 125.228 119.600 -0.265 0.000 2.188 341 M HA 0.597 5.077 4.480 0.000 0.000 0.357 341 M C -0.300 175.844 176.300 -0.260 0.000 1.204 341 M CA -0.121 55.055 55.300 -0.207 0.000 1.095 341 M CB 1.069 33.570 32.600 -0.166 0.000 1.604 341 M HN 0.699 nan 8.290 nan 0.000 0.464 342 G N 4.558 113.262 108.800 -0.160 0.000 2.620 342 G HA2 0.679 4.639 3.960 0.000 0.000 0.301 342 G HA3 0.679 4.639 3.960 0.000 0.000 0.301 342 G C -1.932 172.919 174.900 -0.081 0.000 1.347 342 G CA -0.558 44.491 45.100 -0.085 0.000 0.971 342 G HN 0.662 nan 8.290 nan 0.000 0.488 343 F N 0.778 120.876 119.950 0.247 0.000 2.415 343 F HA 0.470 4.997 4.527 0.000 0.000 0.348 343 F C 0.590 176.503 175.800 0.188 0.000 1.119 343 F CA -0.733 57.413 58.000 0.243 0.000 1.069 343 F CB 2.059 41.231 39.000 0.288 0.000 1.124 343 F HN 0.060 nan 8.300 nan 0.000 0.472 344 I N 5.338 126.119 120.570 0.352 0.000 2.312 344 I HA 0.233 4.403 4.170 0.000 0.000 0.291 344 I C -0.594 175.615 176.117 0.153 0.000 1.031 344 I CA -0.237 61.184 61.300 0.201 0.000 1.293 344 I CB 0.661 38.746 38.000 0.142 0.000 1.403 344 I HN 0.394 nan 8.210 nan 0.000 0.484 345 L N 6.588 127.862 121.223 0.086 0.000 2.325 345 L HA 0.688 5.028 4.340 0.000 0.000 0.278 345 L C 0.981 177.818 176.870 -0.056 0.000 1.023 345 L CA -0.193 54.657 54.840 0.018 0.000 0.811 345 L CB 1.500 43.581 42.059 0.036 0.000 1.249 345 L HN 0.907 nan 8.230 nan 0.000 0.431 346 A N 2.161 124.943 122.820 -0.063 0.000 5.308 346 A HA -0.370 3.950 4.320 0.000 0.000 0.321 346 A C 1.713 179.288 177.584 -0.015 0.000 1.849 346 A CA 1.603 53.610 52.037 -0.050 0.000 0.713 346 A CB -1.623 17.348 19.000 -0.049 0.000 1.360 346 A HN 1.084 nan 8.150 nan 0.000 0.384 347 H N 1.087 120.152 119.070 -0.009 0.000 2.456 347 H HA -0.023 4.533 4.556 0.000 0.000 0.296 347 H C 1.669 177.017 175.328 0.034 0.000 1.079 347 H CA 1.812 57.872 56.048 0.020 0.000 1.322 347 H CB -0.356 29.427 29.762 0.034 0.000 1.388 347 H HN 0.741 nan 8.280 nan 0.000 0.538 348 K N 0.709 120.763 120.400 -0.577 0.000 2.155 348 K HA 0.065 4.385 4.320 0.000 0.000 0.203 348 K C 2.582 179.122 176.600 -0.101 0.000 1.052 348 K CA 0.853 56.931 56.287 -0.349 0.000 0.948 348 K CB 0.036 32.348 32.500 -0.312 0.000 0.728 348 K HN 0.318 nan 8.250 nan 0.000 0.448 349 A N 1.613 124.402 122.820 -0.051 0.000 1.902 349 A HA -0.180 4.140 4.320 0.000 0.000 0.217 349 A C 2.101 179.701 177.584 0.026 0.000 1.181 349 A CA 1.408 53.457 52.037 0.019 0.000 0.623 349 A CB -0.305 18.720 19.000 0.042 0.000 0.818 349 A HN 0.118 nan 8.150 nan 0.000 0.443 350 R N -0.263 120.253 120.500 0.026 0.000 2.062 350 R HA -0.071 4.269 4.340 0.000 0.000 0.231 350 R C 2.331 178.655 176.300 0.040 0.000 1.136 350 R CA 1.852 57.977 56.100 0.042 0.000 0.948 350 R CB -0.361 29.977 30.300 0.064 0.000 0.845 350 R HN 0.630 nan 8.270 nan 0.000 0.430 351 K N 0.481 120.905 120.400 0.039 0.000 2.032 351 K HA -0.118 4.202 4.320 0.000 0.000 0.209 351 K C 1.561 178.178 176.600 0.028 0.000 1.048 351 K CA 1.479 57.792 56.287 0.044 0.000 0.927 351 K CB -0.062 32.473 32.500 0.057 0.000 0.712 351 K HN 0.145 nan 8.250 nan 0.000 0.441 352 L N 0.115 121.349 121.223 0.017 0.000 2.558 352 L HA 0.117 4.457 4.340 0.000 0.000 0.225 352 L C 2.228 179.116 176.870 0.030 0.000 1.128 352 L CA 0.229 55.081 54.840 0.021 0.000 0.868 352 L CB -0.091 41.978 42.059 0.017 0.000 1.006 352 L HN 0.213 nan 8.230 nan 0.000 0.454 353 A N 0.624 123.464 122.820 0.032 0.000 2.070 353 A HA -0.180 4.140 4.320 0.000 0.000 0.220 353 A C 2.369 179.969 177.584 0.026 0.000 1.159 353 A CA 1.192 53.249 52.037 0.033 0.000 0.656 353 A CB -0.371 18.648 19.000 0.031 0.000 0.800 353 A HN 0.357 nan 8.150 nan 0.000 0.453 354 R N -0.587 119.927 120.500 0.023 0.000 2.120 354 R HA 0.032 4.372 4.340 0.000 0.000 0.234 354 R C 0.322 176.633 176.300 0.018 0.000 1.123 354 R CA 0.373 56.484 56.100 0.019 0.000 0.975 354 R CB -0.512 29.799 30.300 0.019 0.000 0.866 354 R HN 0.450 nan 8.270 nan 0.000 0.446 355 L N 0.959 122.194 121.223 0.020 0.000 2.476 355 L HA 0.047 4.387 4.340 0.000 0.000 0.264 355 L C 1.076 177.960 176.870 0.023 0.000 1.224 355 L CA -0.252 54.599 54.840 0.018 0.000 0.821 355 L CB 0.211 42.279 42.059 0.015 0.000 1.101 355 L HN 0.193 nan 8.230 nan 0.000 0.488 356 T N -2.447 112.119 114.554 0.020 0.000 2.828 356 T HA 0.100 4.450 4.350 0.000 0.000 0.290 356 T C 0.898 175.626 174.700 0.047 0.000 1.019 356 T CA -0.656 61.461 62.100 0.027 0.000 1.031 356 T CB 1.243 70.123 68.868 0.019 0.000 1.001 356 T HN 0.688 nan 8.240 nan 0.000 0.531 357 K N 0.331 120.774 120.400 0.072 0.000 2.063 357 K HA -0.205 4.115 4.320 0.000 0.000 0.208 357 K C 1.899 178.562 176.600 0.105 0.000 1.048 357 K CA 1.867 58.242 56.287 0.147 0.000 0.928 357 K CB -0.187 32.403 32.500 0.150 0.000 0.713 357 K HN 0.683 nan 8.250 nan 0.000 0.442 358 E N 0.738 120.962 120.200 0.040 0.000 2.106 358 E HA -0.143 4.207 4.350 0.000 0.000 0.192 358 E C 1.794 178.358 176.600 -0.060 0.000 0.984 358 E CA 1.365 57.754 56.400 -0.018 0.000 0.806 358 E CB 0.026 29.723 29.700 -0.005 0.000 0.750 358 E HN 0.404 nan 8.360 nan 0.000 0.458 359 E N 0.231 120.412 120.200 -0.032 0.000 2.072 359 E HA -0.122 4.228 4.350 0.000 0.000 0.191 359 E C 2.132 178.691 176.600 -0.068 0.000 0.985 359 E CA 0.758 57.133 56.400 -0.042 0.000 0.801 359 E CB -0.019 29.670 29.700 -0.017 0.000 0.750 359 E HN 0.115 nan 8.360 nan 0.000 0.452 360 R N 0.288 120.758 120.500 -0.051 0.000 2.081 360 R HA -0.147 4.193 4.340 0.000 0.000 0.235 360 R C 2.475 178.636 176.300 -0.231 0.000 1.131 360 R CA 0.887 56.946 56.100 -0.068 0.000 0.960 360 R CB -0.388 29.942 30.300 0.052 0.000 0.856 360 R HN 0.130 nan 8.270 nan 0.000 0.436 361 L N 1.811 122.782 121.223 -0.420 0.000 2.012 361 L HA -0.231 4.109 4.340 0.000 0.000 0.210 361 L C 2.214 178.864 176.870 -0.367 0.000 1.073 361 L CA 1.926 56.346 54.840 -0.700 0.000 0.748 361 L CB -0.519 41.087 42.059 -0.755 0.000 0.891 361 L HN 0.015 nan 8.230 nan 0.000 0.431 362 K N -0.479 119.785 120.400 -0.227 0.000 2.032 362 K HA -0.236 4.084 4.320 0.000 0.000 0.209 362 K C 2.194 178.705 176.600 -0.148 0.000 1.048 362 K CA 1.888 58.087 56.287 -0.146 0.000 0.927 362 K CB -0.130 32.315 32.500 -0.093 0.000 0.712 362 K HN 0.342 nan 8.250 nan 0.000 0.441 363 K N 0.161 120.472 120.400 -0.149 0.000 2.063 363 K HA -0.161 4.159 4.320 0.000 0.000 0.208 363 K C 2.116 178.577 176.600 -0.230 0.000 1.048 363 K CA 1.235 57.436 56.287 -0.143 0.000 0.928 363 K CB -0.117 32.320 32.500 -0.105 0.000 0.713 363 K HN 0.061 nan 8.250 nan 0.000 0.442 364 L N 0.745 121.775 121.223 -0.322 0.000 2.027 364 L HA -0.191 4.149 4.340 0.000 0.000 0.206 364 L C 2.457 178.896 176.870 -0.718 0.000 1.074 364 L CA 1.500 55.980 54.840 -0.600 0.000 0.745 364 L CB -0.733 41.001 42.059 -0.542 0.000 0.898 364 L HN 0.230 nan 8.230 nan 0.000 0.433 365 C N -0.627 118.470 119.300 -0.338 0.000 2.413 365 C HA -0.164 4.296 4.460 0.000 0.000 0.276 365 C C 2.654 177.614 174.990 -0.051 0.000 1.248 365 C CA 0.637 59.609 59.018 -0.076 0.000 1.742 365 C CB -0.770 26.976 27.740 0.009 0.000 2.017 365 C HN 0.551 nan 8.230 nan 0.000 0.481 366 E N 0.260 120.402 120.200 -0.097 0.000 2.077 366 E HA -0.223 4.127 4.350 0.000 0.000 0.193 366 E C 1.993 178.555 176.600 -0.064 0.000 0.989 366 E CA 0.998 57.365 56.400 -0.056 0.000 0.800 366 E CB -0.284 29.382 29.700 -0.055 0.000 0.746 366 E HN 0.514 nan 8.360 nan 0.000 0.452 367 L N 0.384 121.518 121.223 -0.147 0.000 2.017 367 L HA -0.210 4.130 4.340 0.000 0.000 0.208 367 L C 2.011 178.874 176.870 -0.012 0.000 1.073 367 L CA 1.757 56.518 54.840 -0.131 0.000 0.745 367 L CB -0.600 41.334 42.059 -0.209 0.000 0.894 367 L HN 0.206 nan 8.230 nan 0.000 0.432 368 Y N -0.795 119.487 120.300 -0.030 0.000 2.224 368 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 368 Y C 2.535 178.443 175.900 0.014 0.000 1.146 368 Y CA 0.308 58.394 58.100 -0.023 0.000 1.182 368 Y CB -0.518 37.967 38.460 0.041 0.000 0.983 368 Y HN 0.382 nan 8.280 nan 0.000 0.524 369 A N 0.709 123.640 122.820 0.184 0.000 1.883 369 A HA -0.244 4.076 4.320 0.000 0.000 0.217 369 A C 2.095 179.728 177.584 0.081 0.000 1.186 369 A CA 1.956 54.067 52.037 0.122 0.000 0.624 369 A CB -0.552 18.491 19.000 0.073 0.000 0.822 369 A HN 0.377 nan 8.150 nan 0.000 0.444 370 K N -0.651 119.774 120.400 0.041 0.000 2.002 370 K HA -0.086 4.234 4.320 0.000 0.000 0.209 370 K C 1.920 178.523 176.600 0.004 0.000 1.048 370 K CA 1.589 57.891 56.287 0.023 0.000 0.930 370 K CB -0.371 32.124 32.500 -0.009 0.000 0.714 370 K HN 0.301 nan 8.250 nan 0.000 0.438 371 V N 1.549 121.407 119.914 -0.093 0.000 2.358 371 V HA -0.201 3.919 4.120 0.000 0.000 0.246 371 V C 2.026 178.071 176.094 -0.082 0.000 1.047 371 V CA 1.555 63.759 62.300 -0.161 0.000 1.035 371 V CB -0.361 31.307 31.823 -0.257 0.000 0.658 371 V HN 0.282 nan 8.190 nan 0.000 0.452 372 L N 0.497 121.703 121.223 -0.029 0.000 2.554 372 L HA 0.265 4.605 4.340 0.000 0.000 0.226 372 L C 1.635 178.631 176.870 0.209 0.000 1.137 372 L CA 0.691 55.549 54.840 0.031 0.000 0.863 372 L CB -0.790 41.374 42.059 0.176 0.000 0.985 372 L HN 0.549 nan 8.230 nan 0.000 0.451 373 G N 0.793 109.677 108.800 0.141 0.000 2.366 373 G HA2 -0.266 3.694 3.960 0.000 0.000 0.299 373 G HA3 -0.266 3.694 3.960 0.000 0.000 0.299 373 G C -0.031 174.956 174.900 0.146 0.000 1.020 373 G CA 0.519 45.704 45.100 0.141 0.000 1.026 373 G HN 0.342 nan 8.290 nan 0.000 0.512 374 S N -0.702 115.080 115.700 0.137 0.000 2.776 374 S HA 0.421 4.891 4.470 0.000 0.000 0.284 374 S C 1.252 175.839 174.600 -0.023 0.000 1.160 374 S CA -0.736 57.516 58.200 0.086 0.000 1.051 374 S CB 1.540 64.880 63.200 0.233 0.000 1.037 374 S HN 0.272 nan 8.310 nan 0.000 0.485 375 L N 2.072 123.258 121.223 -0.061 0.000 2.187 375 L HA -0.148 4.192 4.340 0.000 0.000 0.213 375 L C 2.211 178.976 176.870 -0.176 0.000 1.100 375 L CA 1.311 56.102 54.840 -0.081 0.000 0.765 375 L CB -0.403 41.622 42.059 -0.058 0.000 0.904 375 L HN 0.684 nan 8.230 nan 0.000 0.437 376 E N 0.462 120.427 120.200 -0.392 0.000 2.209 376 E HA -0.220 4.130 4.350 0.000 0.000 0.196 376 E C 2.260 178.482 176.600 -0.631 0.000 0.993 376 E CA 1.021 57.024 56.400 -0.662 0.000 0.819 376 E CB -0.200 28.763 29.700 -1.227 0.000 0.745 376 E HN 0.539 nan 8.360 nan 0.000 0.477 377 A N 0.997 123.538 122.820 -0.464 0.000 2.125 377 A HA -0.106 4.214 4.320 0.000 0.000 0.219 377 A C 1.960 179.736 177.584 0.320 0.000 1.156 377 A CA 0.797 52.891 52.037 0.095 0.000 0.671 377 A CB -0.388 18.800 19.000 0.314 0.000 0.794 377 A HN 0.165 nan 8.150 nan 0.000 0.459 378 L N -0.381 120.919 121.223 0.129 0.000 2.591 378 L HA 0.080 4.420 4.340 0.000 0.000 0.228 378 L C 0.181 177.130 176.870 0.132 0.000 1.133 378 L CA 0.114 55.023 54.840 0.115 0.000 0.880 378 L CB -0.013 42.070 42.059 0.040 0.000 1.033 378 L HN 0.210 nan 8.230 nan 0.000 0.450 379 E N 1.211 121.538 120.200 0.212 0.000 3.312 379 E HA 0.269 4.619 4.350 0.000 0.000 0.215 379 E C -2.289 174.473 176.600 0.270 0.000 1.160 379 E CA -1.657 54.855 56.400 0.185 0.000 1.267 379 E CB 0.355 30.122 29.700 0.112 0.000 1.361 379 E HN 0.139 nan 8.360 nan 0.000 0.433 380 P HA 0.017 nan 4.420 nan 0.000 0.272 380 P C 1.106 178.428 177.300 0.037 0.000 1.223 380 P CA -0.136 62.910 63.100 -0.091 0.000 0.784 380 P CB 1.486 33.088 31.700 -0.164 0.000 0.923 381 V N -1.833 118.124 119.914 0.071 0.000 3.565 381 V HA 0.300 4.420 4.120 0.000 0.000 0.260 381 V C 0.519 176.738 176.094 0.208 0.000 1.231 381 V CA 0.839 63.221 62.300 0.137 0.000 1.100 381 V CB -1.180 30.731 31.823 0.148 0.000 0.807 381 V HN 0.682 nan 8.190 nan 0.000 0.454 382 H N -1.217 117.921 119.070 0.114 0.000 2.987 382 H HA 0.621 5.177 4.556 0.000 0.000 0.316 382 H C -2.286 173.251 175.328 0.348 0.000 1.380 382 H CA -0.686 55.447 56.048 0.141 0.000 1.160 382 H CB 1.967 31.707 29.762 -0.036 0.000 1.865 382 H HN 0.152 nan 8.280 nan 0.000 0.521 383 Y N 1.548 121.583 120.300 -0.442 0.000 2.479 383 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 383 Y C -1.744 174.042 175.900 -0.189 0.000 1.055 383 Y CA -0.670 57.356 58.100 -0.123 0.000 1.023 383 Y CB 1.753 40.149 38.460 -0.106 0.000 1.287 383 Y HN 0.628 nan 8.280 nan 0.000 0.447 384 E N 4.428 124.396 120.200 -0.386 0.000 2.293 384 E HA 0.407 4.757 4.350 0.000 0.000 0.270 384 E C -1.451 174.791 176.600 -0.597 0.000 0.879 384 E CA -0.768 55.407 56.400 -0.375 0.000 0.756 384 E CB 2.671 32.393 29.700 0.035 0.000 1.208 384 E HN 0.780 nan 8.360 nan 0.000 0.428 385 E N 0.426 120.366 120.200 -0.433 0.000 2.413 385 E HA 0.708 5.058 4.350 0.000 0.000 0.277 385 E C -1.109 175.445 176.600 -0.075 0.000 0.958 385 E CA -1.134 55.120 56.400 -0.244 0.000 0.779 385 E CB 2.286 31.822 29.700 -0.275 0.000 1.278 385 E HN 0.053 nan 8.360 nan 0.000 0.456 386 K N 1.360 121.768 120.400 0.013 0.000 2.565 386 K HA 0.309 4.629 4.320 0.000 0.000 0.249 386 K C -1.772 174.794 176.600 -0.056 0.000 0.958 386 K CA -0.626 55.605 56.287 -0.092 0.000 0.806 386 K CB 1.503 33.906 32.500 -0.163 0.000 1.194 386 K HN 0.548 nan 8.250 nan 0.000 0.434 387 N N 4.201 122.834 118.700 -0.111 0.000 2.437 387 N HA 0.107 4.847 4.740 0.000 0.000 0.243 387 N C -0.146 175.306 175.510 -0.097 0.000 1.041 387 N CA -0.250 52.792 53.050 -0.012 0.000 0.940 387 N CB 0.237 38.725 38.487 0.003 0.000 1.133 387 N HN 0.668 nan 8.380 nan 0.000 0.506 388 W N 2.245 123.589 121.300 0.072 0.000 2.699 388 W HA 0.029 4.689 4.660 -0.000 0.000 0.249 388 W C 2.012 178.551 176.519 0.033 0.000 1.280 388 W CA -0.057 57.325 57.345 0.061 0.000 1.345 388 W CB -0.201 29.311 29.460 0.087 0.000 1.128 388 W HN 0.589 nan 8.180 nan 0.000 0.642 389 C N 0.438 119.845 119.300 0.180 0.000 2.419 389 C HA -0.178 4.282 4.460 0.000 0.000 0.283 389 C C 2.367 177.385 174.990 0.048 0.000 1.373 389 C CA 1.478 60.558 59.018 0.102 0.000 1.781 389 C CB -1.480 26.303 27.740 0.073 0.000 1.886 389 C HN 0.502 nan 8.230 nan 0.000 0.520 390 E N 0.841 121.046 120.200 0.009 0.000 2.478 390 E HA -0.016 4.334 4.350 0.000 0.000 0.194 390 E C -0.042 176.531 176.600 -0.045 0.000 1.045 390 E CA 0.389 56.771 56.400 -0.030 0.000 0.868 390 E CB -0.211 29.456 29.700 -0.056 0.000 0.885 390 E HN 0.498 nan 8.360 nan 0.000 0.505 391 E N 2.199 122.390 120.200 -0.015 0.000 2.166 391 E HA -0.026 4.324 4.350 0.000 0.000 0.279 391 E C 0.496 177.082 176.600 -0.023 0.000 1.095 391 E CA 0.061 56.458 56.400 -0.004 0.000 0.888 391 E CB 1.460 31.219 29.700 0.097 0.000 1.041 391 E HN 0.363 nan 8.360 nan 0.000 0.414 392 Q N 2.970 122.696 119.800 -0.124 0.000 2.135 392 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 392 Q C 0.369 176.138 176.000 -0.385 0.000 0.981 392 Q CA 1.590 57.200 55.803 -0.321 0.000 0.856 392 Q CB 0.096 28.510 28.738 -0.539 0.000 0.902 392 Q HN 0.601 nan 8.270 nan 0.000 0.425 393 Y N -0.969 119.360 120.300 0.049 0.000 2.524 393 Y HA 0.245 4.795 4.550 -0.000 0.000 0.266 393 Y C 1.479 177.440 175.900 0.102 0.000 1.180 393 Y CA -0.287 57.851 58.100 0.063 0.000 1.244 393 Y CB 0.902 39.391 38.460 0.048 0.000 1.125 393 Y HN 0.074 nan 8.280 nan 0.000 0.524 394 S N -1.632 114.193 115.700 0.208 0.000 2.807 394 S HA 0.278 4.748 4.470 0.000 0.000 0.247 394 S C 1.886 176.568 174.600 0.136 0.000 1.078 394 S CA 0.553 58.882 58.200 0.215 0.000 0.867 394 S CB 0.589 64.001 63.200 0.354 0.000 0.797 394 S HN 0.544 nan 8.310 nan 0.000 0.515 395 G N 1.074 109.934 108.800 0.100 0.000 2.225 395 G HA2 0.047 4.007 3.960 0.000 0.000 0.254 395 G HA3 0.047 4.007 3.960 0.000 0.000 0.254 395 G C 0.475 175.418 174.900 0.072 0.000 0.988 395 G CA 0.096 45.225 45.100 0.048 0.000 0.625 395 G HN 1.355 nan 8.290 nan 0.000 0.527 396 G N -2.365 106.518 108.800 0.139 0.000 2.345 396 G HA2 0.529 4.489 3.960 0.000 0.000 0.285 396 G HA3 0.529 4.489 3.960 0.000 0.000 0.285 396 G C -1.095 173.890 174.900 0.142 0.000 1.297 396 G CA 0.345 45.534 45.100 0.148 0.000 0.875 396 G HN 1.446 nan 8.290 nan 0.000 0.506 397 C N -1.556 117.778 119.300 0.056 0.000 3.285 397 C HA 0.594 5.054 4.460 0.000 0.000 0.325 397 C C 0.692 175.528 174.990 -0.257 0.000 1.304 397 C CA -0.645 58.332 59.018 -0.069 0.000 1.319 397 C CB 0.815 28.421 27.740 -0.224 0.000 1.640 397 C HN 0.721 nan 8.230 nan 0.000 0.477 398 Y N 0.633 120.880 120.300 -0.090 0.000 2.337 398 Y HA 0.232 4.782 4.550 0.000 0.000 0.293 398 Y C 1.586 177.467 175.900 -0.032 0.000 1.123 398 Y CA 1.106 59.128 58.100 -0.131 0.000 1.201 398 Y CB -0.356 38.019 38.460 -0.142 0.000 1.011 398 Y HN 0.683 nan 8.280 nan 0.000 0.545 399 T N -1.902 112.746 114.554 0.157 0.000 2.665 399 T HA 0.340 4.690 4.350 0.000 0.000 0.303 399 T C -0.849 173.957 174.700 0.176 0.000 1.334 399 T CA -0.706 61.523 62.100 0.215 0.000 1.011 399 T CB 1.075 70.165 68.868 0.370 0.000 1.573 399 T HN -0.161 nan 8.240 nan 0.000 0.492 400 T N 2.685 117.358 114.554 0.198 0.000 2.794 400 T HA 0.482 4.832 4.350 0.000 0.000 0.296 400 T C -0.805 173.921 174.700 0.043 0.000 0.949 400 T CA 0.022 62.145 62.100 0.039 0.000 1.101 400 T CB -0.409 68.476 68.868 0.028 0.000 0.905 400 T HN 0.463 nan 8.240 nan 0.000 0.516 401 Y N 1.166 121.256 120.300 -0.351 0.000 2.496 401 Y HA 0.794 5.344 4.550 0.000 0.000 0.331 401 Y C -1.252 174.095 175.900 -0.922 0.000 1.140 401 Y CA -2.225 55.292 58.100 -0.972 0.000 1.166 401 Y CB 0.745 38.767 38.460 -0.731 0.000 1.249 401 Y HN 0.400 nan 8.280 nan 0.000 0.479 402 F N 3.225 122.400 119.950 -1.290 0.000 2.402 402 F HA 0.567 5.094 4.527 -0.000 0.000 0.355 402 F C -2.315 173.384 175.800 -0.168 0.000 1.123 402 F CA -2.751 54.880 58.000 -0.616 0.000 1.021 402 F CB 1.560 40.260 39.000 -0.501 0.000 1.160 402 F HN 0.367 nan 8.300 nan 0.000 0.451 403 P HA 0.114 nan 4.420 nan 0.000 0.272 403 P C -2.539 174.864 177.300 0.171 0.000 1.240 403 P CA -1.136 62.049 63.100 0.142 0.000 0.791 403 P CB -0.131 31.602 31.700 0.055 0.000 0.978 404 P HA -0.050 nan 4.420 nan 0.000 0.264 404 P C 0.924 178.318 177.300 0.157 0.000 1.183 404 P CA 1.330 64.534 63.100 0.174 0.000 0.763 404 P CB -0.106 31.678 31.700 0.140 0.000 0.807 405 G N 2.854 111.761 108.800 0.178 0.000 2.225 405 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 405 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 405 G C 0.808 175.826 174.900 0.197 0.000 0.988 405 G CA 0.091 45.287 45.100 0.159 0.000 0.625 405 G HN 0.437 nan 8.290 nan 0.000 0.527 406 I N 0.108 120.825 120.570 0.245 0.000 2.400 406 I HA 0.151 4.321 4.170 0.000 0.000 0.248 406 I C 2.625 178.990 176.117 0.414 0.000 1.109 406 I CA 1.327 62.825 61.300 0.329 0.000 1.425 406 I CB -1.154 36.962 38.000 0.192 0.000 1.094 406 I HN 0.277 nan 8.210 nan 0.000 0.425 407 L N 1.143 122.599 121.223 0.389 0.000 2.083 407 L HA -0.194 4.146 4.340 0.000 0.000 0.209 407 L C 2.601 179.554 176.870 0.139 0.000 1.083 407 L CA 2.414 57.362 54.840 0.180 0.000 0.752 407 L CB -0.887 41.164 42.059 -0.014 0.000 0.899 407 L HN 0.421 nan 8.230 nan 0.000 0.433 408 T N -4.447 110.197 114.554 0.149 0.000 2.904 408 T HA -0.117 4.233 4.350 0.000 0.000 0.267 408 T C 1.796 176.465 174.700 -0.051 0.000 1.059 408 T CA 0.828 62.986 62.100 0.097 0.000 1.137 408 T CB -0.275 68.655 68.868 0.103 0.000 0.879 408 T HN 0.351 nan 8.240 nan 0.000 0.467 409 Q N -0.076 119.693 119.800 -0.052 0.000 2.163 409 Q HA 0.120 4.460 4.340 0.000 0.000 0.198 409 Q C 1.166 176.863 176.000 -0.507 0.000 0.954 409 Q CA 1.185 56.818 55.803 -0.283 0.000 0.851 409 Q CB -0.014 28.550 28.738 -0.290 0.000 0.928 409 Q HN 0.759 nan 8.270 nan 0.000 0.459 410 Y N -1.480 118.757 120.300 -0.105 0.000 2.432 410 Y HA 0.268 4.818 4.550 -0.000 0.000 0.252 410 Y C 2.047 177.833 175.900 -0.191 0.000 1.097 410 Y CA 0.098 58.118 58.100 -0.133 0.000 1.250 410 Y CB 0.130 38.551 38.460 -0.065 0.000 1.245 410 Y HN 0.090 nan 8.280 nan 0.000 0.522 411 G N 0.813 109.548 108.800 -0.107 0.000 2.469 411 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 411 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 411 G C 1.687 176.130 174.900 -0.762 0.000 1.136 411 G CA 0.933 45.870 45.100 -0.272 0.000 0.759 411 G HN 0.293 nan 8.290 nan 0.000 0.562 412 R N -0.263 119.485 120.500 -1.253 0.000 2.139 412 R HA -0.085 4.255 4.340 0.000 0.000 0.243 412 R C 2.563 178.615 176.300 -0.414 0.000 1.145 412 R CA 1.513 56.953 56.100 -1.099 0.000 0.976 412 R CB -0.300 29.490 30.300 -0.850 0.000 0.866 412 R HN 0.507 nan 8.270 nan 0.000 0.449 413 V N -1.909 117.832 119.914 -0.288 0.000 3.649 413 V HA 0.048 4.168 4.120 0.000 0.000 0.275 413 V C 1.691 177.678 176.094 -0.179 0.000 1.281 413 V CA 0.342 62.534 62.300 -0.180 0.000 1.143 413 V CB -0.044 31.686 31.823 -0.156 0.000 0.892 413 V HN 0.066 nan 8.190 nan 0.000 0.441 414 L N 2.567 123.724 121.223 -0.110 0.000 2.013 414 L HA -0.099 4.241 4.340 0.000 0.000 0.212 414 L C 2.570 179.385 176.870 -0.091 0.000 1.073 414 L CA 2.693 57.494 54.840 -0.065 0.000 0.753 414 L CB -0.451 41.670 42.059 0.103 0.000 0.890 414 L HN 0.669 nan 8.230 nan 0.000 0.432 415 R N -0.995 119.544 120.500 0.066 0.000 2.546 415 R HA 0.184 4.524 4.340 0.000 0.000 0.320 415 R C 0.488 176.934 176.300 0.243 0.000 1.021 415 R CA -0.263 55.963 56.100 0.211 0.000 1.088 415 R CB -0.376 30.117 30.300 0.322 0.000 1.278 415 R HN 0.334 nan 8.270 nan 0.000 0.557 416 Q N 2.707 122.568 119.800 0.102 0.000 2.286 416 Q HA 0.196 4.536 4.340 0.000 0.000 0.267 416 Q C -2.093 174.015 176.000 0.180 0.000 1.028 416 Q CA -2.081 53.784 55.803 0.103 0.000 0.901 416 Q CB 0.821 29.562 28.738 0.005 0.000 1.183 416 Q HN 0.035 nan 8.270 nan 0.000 0.392 417 P HA -0.056 nan 4.420 nan 0.000 0.267 417 P C -1.247 176.053 177.300 0.001 0.000 1.200 417 P CA -0.048 63.001 63.100 -0.086 0.000 0.772 417 P CB 0.660 32.026 31.700 -0.557 0.000 0.855 418 V N 3.400 123.329 119.914 0.024 0.000 2.257 418 V HA 0.143 4.263 4.120 0.000 0.000 0.269 418 V C 0.692 176.754 176.094 -0.053 0.000 1.040 418 V CA 0.163 62.474 62.300 0.019 0.000 0.813 418 V CB -0.027 31.851 31.823 0.090 0.000 1.065 418 V HN 0.786 nan 8.190 nan 0.000 0.457 419 D N 3.989 124.359 120.400 -0.050 0.000 4.438 419 D HA -0.306 4.334 4.640 0.000 0.000 0.158 419 D C 1.352 177.640 176.300 -0.020 0.000 0.686 419 D CA 2.410 56.398 54.000 -0.020 0.000 1.183 419 D CB -0.292 40.510 40.800 0.002 0.000 0.623 419 D HN 0.548 nan 8.370 nan 0.000 0.521 420 R N -0.145 120.368 120.500 0.022 0.000 2.468 420 R HA 0.452 4.792 4.340 0.000 0.000 0.280 420 R C -0.216 176.184 176.300 0.167 0.000 0.963 420 R CA -0.155 56.054 56.100 0.181 0.000 1.083 420 R CB 0.464 30.812 30.300 0.079 0.000 1.200 420 R HN 0.290 nan 8.270 nan 0.000 0.541 421 I N 1.272 121.786 120.570 -0.093 0.000 2.315 421 I HA 0.218 4.388 4.170 0.000 0.000 0.291 421 I C -0.593 175.169 176.117 -0.593 0.000 1.006 421 I CA -0.630 60.529 61.300 -0.236 0.000 1.265 421 I CB 0.667 38.502 38.000 -0.275 0.000 1.387 421 I HN -0.083 nan 8.210 nan 0.000 0.475 422 Y N 5.334 125.387 120.300 -0.413 0.000 2.487 422 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 422 Y C -0.518 175.054 175.900 -0.546 0.000 1.076 422 Y CA -0.686 57.205 58.100 -0.348 0.000 1.115 422 Y CB 1.538 39.922 38.460 -0.127 0.000 1.235 422 Y HN 0.286 nan 8.280 nan 0.000 0.468 423 F N 1.430 121.490 119.950 0.182 0.000 2.427 423 F HA 0.703 5.230 4.527 -0.000 0.000 0.348 423 F C 0.416 176.296 175.800 0.134 0.000 1.125 423 F CA -0.593 57.489 58.000 0.137 0.000 0.989 423 F CB 0.995 40.059 39.000 0.107 0.000 1.165 423 F HN 0.596 nan 8.300 nan 0.000 0.442 424 A N 2.312 125.279 122.820 0.245 0.000 3.322 424 A HA 0.956 5.276 4.320 0.000 0.000 0.201 424 A C 0.410 178.124 177.584 0.217 0.000 1.668 424 A CA -0.369 51.779 52.037 0.186 0.000 0.861 424 A CB -0.003 19.063 19.000 0.109 0.000 1.769 424 A HN 1.471 nan 8.150 nan 0.000 0.578 425 G N -2.592 106.315 108.800 0.178 0.000 2.719 425 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 425 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 425 G C 0.430 175.462 174.900 0.219 0.000 1.201 425 G CA 0.607 45.821 45.100 0.190 0.000 0.768 425 G HN 1.555 nan 8.290 nan 0.000 0.629 426 T N 0.068 114.753 114.554 0.219 0.000 2.849 426 T HA -0.101 4.249 4.350 0.000 0.000 0.270 426 T C 2.100 177.005 174.700 0.340 0.000 1.066 426 T CA 2.674 64.930 62.100 0.260 0.000 1.130 426 T CB -0.174 68.843 68.868 0.249 0.000 0.864 426 T HN 0.612 nan 8.240 nan 0.000 0.481 427 E N 0.473 120.880 120.200 0.346 0.000 2.265 427 E HA -0.062 4.288 4.350 0.000 0.000 0.196 427 E C 2.254 179.116 176.600 0.437 0.000 0.996 427 E CA 1.552 58.209 56.400 0.428 0.000 0.832 427 E CB -0.177 29.738 29.700 0.358 0.000 0.756 427 E HN 0.713 nan 8.360 nan 0.000 0.491 428 T N -2.512 112.261 114.554 0.365 0.000 3.107 428 T HA 0.432 4.782 4.350 0.000 0.000 0.249 428 T C 0.823 175.766 174.700 0.404 0.000 1.096 428 T CA 0.030 62.346 62.100 0.360 0.000 1.012 428 T CB 0.175 69.233 68.868 0.316 0.000 0.977 428 T HN 0.098 nan 8.240 nan 0.000 0.527 429 A N 1.798 124.860 122.820 0.404 0.000 2.366 429 A HA 0.522 4.842 4.320 0.000 0.000 0.249 429 A C 1.546 179.404 177.584 0.455 0.000 1.084 429 A CA 0.163 52.440 52.037 0.400 0.000 0.794 429 A CB 0.301 19.494 19.000 0.323 0.000 1.034 429 A HN 0.510 nan 8.150 nan 0.000 0.491 430 T N -2.407 112.392 114.554 0.410 0.000 3.010 430 T HA 0.234 4.584 4.350 0.000 0.000 0.257 430 T C 0.288 175.090 174.700 0.169 0.000 1.020 430 T CA 0.737 63.026 62.100 0.316 0.000 0.938 430 T CB -0.358 68.631 68.868 0.203 0.000 1.049 430 T HN 0.758 nan 8.240 nan 0.000 0.522 431 H N -1.219 117.879 119.070 0.046 0.000 2.934 431 H HA 0.297 4.853 4.556 0.000 0.000 0.340 431 H C -1.038 174.303 175.328 0.023 0.000 1.008 431 H CA -1.203 54.790 56.048 -0.093 0.000 1.317 431 H CB 0.955 30.722 29.762 0.009 0.000 1.670 431 H HN 0.295 nan 8.280 nan 0.000 0.516 432 W N 2.187 123.306 121.300 -0.301 0.000 5.121 432 W HA -0.253 4.407 4.660 -0.000 0.000 0.372 432 W C 0.451 176.895 176.519 -0.125 0.000 1.394 432 W CA 0.894 57.992 57.345 -0.411 0.000 0.885 432 W CB -1.642 27.516 29.460 -0.502 0.000 2.520 432 W HN 0.377 nan 8.180 nan 0.000 1.455 433 S N 0.422 116.153 115.700 0.052 0.000 2.563 433 S HA 0.376 4.846 4.470 0.000 0.000 0.284 433 S C 1.465 176.294 174.600 0.381 0.000 1.331 433 S CA 1.744 60.095 58.200 0.252 0.000 1.047 433 S CB 0.778 64.194 63.200 0.359 0.000 0.859 433 S HN 1.460 nan 8.310 nan 0.000 0.514 434 G N 2.995 112.096 108.800 0.501 0.000 2.225 434 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 434 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 434 G C -0.053 175.005 174.900 0.264 0.000 0.988 434 G CA 0.658 46.071 45.100 0.522 0.000 0.625 434 G HN 0.867 nan 8.290 nan 0.000 0.527 435 H N -1.220 117.982 119.070 0.219 0.000 2.737 435 H HA 0.706 5.262 4.556 0.000 0.000 0.358 435 H C 1.706 177.085 175.328 0.085 0.000 1.187 435 H CA -0.378 55.746 56.048 0.127 0.000 1.221 435 H CB 0.875 30.712 29.762 0.125 0.000 1.799 435 H HN -0.004 nan 8.280 nan 0.000 0.568 436 M N 0.114 119.803 119.600 0.148 0.000 2.149 436 M HA -0.189 4.291 4.480 0.000 0.000 0.261 436 M C 1.896 178.247 176.300 0.085 0.000 1.064 436 M CA 1.795 57.153 55.300 0.098 0.000 1.102 436 M CB -0.134 32.515 32.600 0.083 0.000 1.369 436 M HN 0.654 nan 8.290 nan 0.000 0.408 437 E N 0.744 120.968 120.200 0.040 0.000 2.058 437 E HA -0.153 4.197 4.350 0.000 0.000 0.194 437 E C 1.966 178.621 176.600 0.092 0.000 0.997 437 E CA 2.076 58.469 56.400 -0.011 0.000 0.801 437 E CB -0.685 28.878 29.700 -0.228 0.000 0.746 437 E HN 0.431 nan 8.360 nan 0.000 0.450 438 G N 0.131 109.038 108.800 0.178 0.000 2.422 438 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 438 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 438 G C 1.723 176.734 174.900 0.186 0.000 1.146 438 G CA 1.188 46.416 45.100 0.214 0.000 0.769 438 G HN 0.482 nan 8.290 nan 0.000 0.547 439 A N 0.223 123.140 122.820 0.162 0.000 1.883 439 A HA -0.001 4.319 4.320 0.000 0.000 0.217 439 A C 2.626 180.269 177.584 0.098 0.000 1.186 439 A CA 2.060 54.175 52.037 0.131 0.000 0.624 439 A CB -0.688 18.377 19.000 0.109 0.000 0.822 439 A HN 0.283 nan 8.150 nan 0.000 0.444 440 V N 0.039 120.001 119.914 0.081 0.000 2.307 440 V HA -0.257 3.863 4.120 0.000 0.000 0.245 440 V C 2.550 178.680 176.094 0.058 0.000 1.045 440 V CA 2.178 64.511 62.300 0.055 0.000 1.024 440 V CB -0.805 31.042 31.823 0.040 0.000 0.651 440 V HN 0.745 nan 8.190 nan 0.000 0.449 441 E N 0.512 120.765 120.200 0.089 0.000 2.070 441 E HA -0.293 4.057 4.350 0.000 0.000 0.197 441 E C 2.207 178.844 176.600 0.061 0.000 1.004 441 E CA 1.870 58.331 56.400 0.102 0.000 0.805 441 E CB -0.177 29.632 29.700 0.181 0.000 0.744 441 E HN 0.548 nan 8.360 nan 0.000 0.451 442 A N 0.617 123.496 122.820 0.099 0.000 1.929 442 A HA -0.032 4.288 4.320 0.000 0.000 0.216 442 A C 2.421 180.024 177.584 0.032 0.000 1.176 442 A CA 1.606 53.693 52.037 0.084 0.000 0.628 442 A CB -0.980 18.119 19.000 0.165 0.000 0.816 442 A HN 0.446 nan 8.150 nan 0.000 0.444 443 G N -0.297 108.526 108.800 0.040 0.000 2.421 443 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 443 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 443 G C 1.440 176.323 174.900 -0.028 0.000 1.171 443 G CA 0.991 46.100 45.100 0.016 0.000 0.775 443 G HN 0.646 nan 8.290 nan 0.000 0.543 444 E N -0.253 119.925 120.200 -0.037 0.000 2.107 444 E HA -0.047 4.303 4.350 0.000 0.000 0.191 444 E C 2.573 179.092 176.600 -0.134 0.000 0.982 444 E CA 0.148 56.509 56.400 -0.065 0.000 0.809 444 E CB -0.095 29.582 29.700 -0.038 0.000 0.756 444 E HN 0.194 nan 8.360 nan 0.000 0.459 445 R N 1.329 121.710 120.500 -0.198 0.000 2.073 445 R HA -0.101 4.239 4.340 0.000 0.000 0.234 445 R C 2.114 178.229 176.300 -0.308 0.000 1.134 445 R CA 1.526 57.388 56.100 -0.395 0.000 0.952 445 R CB -0.359 29.513 30.300 -0.713 0.000 0.850 445 R HN 0.151 nan 8.270 nan 0.000 0.433 446 A N 0.862 123.577 122.820 -0.174 0.000 1.902 446 A HA -0.076 4.244 4.320 0.000 0.000 0.217 446 A C 2.441 179.917 177.584 -0.180 0.000 1.181 446 A CA 1.884 53.862 52.037 -0.099 0.000 0.623 446 A CB -0.789 18.213 19.000 0.005 0.000 0.818 446 A HN 0.509 nan 8.150 nan 0.000 0.443 447 A N -0.105 122.625 122.820 -0.151 0.000 1.883 447 A HA -0.214 4.106 4.320 0.000 0.000 0.217 447 A C 2.256 179.714 177.584 -0.209 0.000 1.186 447 A CA 1.699 53.638 52.037 -0.164 0.000 0.624 447 A CB -0.500 18.439 19.000 -0.101 0.000 0.822 447 A HN 0.560 nan 8.150 nan 0.000 0.444 448 R N -0.543 119.840 120.500 -0.194 0.000 2.148 448 R HA -0.076 4.264 4.340 0.000 0.000 0.227 448 R C 2.038 178.218 176.300 -0.200 0.000 1.103 448 R CA 1.212 57.205 56.100 -0.178 0.000 0.983 448 R CB -0.272 29.933 30.300 -0.158 0.000 0.874 448 R HN 0.686 nan 8.270 nan 0.000 0.451 449 E N 0.714 120.756 120.200 -0.263 0.000 2.085 449 E HA -0.196 4.154 4.350 0.000 0.000 0.194 449 E C 1.954 178.241 176.600 -0.523 0.000 0.994 449 E CA 1.136 57.370 56.400 -0.276 0.000 0.801 449 E CB -0.088 29.485 29.700 -0.213 0.000 0.743 449 E HN 0.342 nan 8.360 nan 0.000 0.453 450 I N 0.853 120.983 120.570 -0.732 0.000 2.252 450 I HA -0.263 3.907 4.170 0.000 0.000 0.245 450 I C 2.299 178.088 176.117 -0.546 0.000 1.102 450 I CA 0.820 61.582 61.300 -0.896 0.000 1.385 450 I CB -0.147 37.383 38.000 -0.783 0.000 1.064 450 I HN 0.104 nan 8.210 nan 0.000 0.414 451 L N -0.044 120.989 121.223 -0.317 0.000 2.042 451 L HA -0.286 4.054 4.340 0.000 0.000 0.210 451 L C 2.722 179.513 176.870 -0.131 0.000 1.076 451 L CA 1.668 56.399 54.840 -0.183 0.000 0.749 451 L CB -0.929 41.061 42.059 -0.114 0.000 0.893 451 L HN 0.355 nan 8.230 nan 0.000 0.432 452 H N 0.097 119.052 119.070 -0.191 0.000 2.357 452 H HA -0.108 4.448 4.556 0.000 0.000 0.301 452 H C 2.122 177.385 175.328 -0.108 0.000 1.082 452 H CA 1.460 57.438 56.048 -0.118 0.000 1.342 452 H CB 0.056 29.768 29.762 -0.084 0.000 1.389 452 H HN 0.258 nan 8.280 nan 0.000 0.511 453 A N 0.514 123.152 122.820 -0.304 0.000 1.972 453 A HA -0.141 4.179 4.320 0.000 0.000 0.219 453 A C 2.270 179.747 177.584 -0.178 0.000 1.169 453 A CA 1.732 53.608 52.037 -0.268 0.000 0.635 453 A CB -0.621 18.207 19.000 -0.286 0.000 0.810 453 A HN 0.567 nan 8.150 nan 0.000 0.446 454 M N -1.200 118.282 119.600 -0.196 0.000 2.618 454 M HA 0.146 4.626 4.480 0.000 0.000 0.240 454 M C 1.321 177.578 176.300 -0.072 0.000 1.123 454 M CA 0.748 56.010 55.300 -0.063 0.000 1.060 454 M CB 0.078 32.650 32.600 -0.046 0.000 1.535 454 M HN 0.611 nan 8.290 nan 0.000 0.507 455 G N 1.185 109.902 108.800 -0.138 0.000 2.153 455 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 455 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 455 G C 0.841 175.708 174.900 -0.055 0.000 0.994 455 G CA 0.537 45.571 45.100 -0.110 0.000 0.698 455 G HN 0.485 nan 8.290 nan 0.000 0.521 456 K N -0.558 119.811 120.400 -0.052 0.000 2.262 456 K HA 0.319 4.639 4.320 0.000 0.000 0.200 456 K C 1.382 177.978 176.600 -0.006 0.000 1.049 456 K CA 1.263 57.533 56.287 -0.028 0.000 0.979 456 K CB 0.284 32.761 32.500 -0.039 0.000 0.773 456 K HN 0.808 nan 8.250 nan 0.000 0.474 457 I N -1.840 118.740 120.570 0.017 0.000 2.969 457 I HA 0.469 4.639 4.170 0.000 0.000 0.307 457 I C -2.972 173.228 176.117 0.138 0.000 1.149 457 I CA -2.998 58.332 61.300 0.051 0.000 1.008 457 I CB 2.313 40.330 38.000 0.029 0.000 1.232 457 I HN -0.255 nan 8.210 nan 0.000 0.435 458 P HA 0.141 nan 4.420 nan 0.000 0.276 458 P C 0.198 177.545 177.300 0.078 0.000 1.252 458 P CA -0.053 63.136 63.100 0.149 0.000 0.802 458 P CB 1.146 32.891 31.700 0.074 0.000 1.035 459 E N 0.596 120.766 120.200 -0.051 0.000 2.118 459 E HA -0.242 4.108 4.350 0.000 0.000 0.195 459 E C 0.957 177.480 176.600 -0.127 0.000 0.992 459 E CA 1.607 57.783 56.400 -0.374 0.000 0.804 459 E CB -0.141 29.401 29.700 -0.263 0.000 0.741 459 E HN 0.488 nan 8.360 nan 0.000 0.458 460 D N -0.262 120.122 120.400 -0.026 0.000 2.378 460 D HA -0.124 4.516 4.640 0.000 0.000 0.227 460 D C 0.836 177.161 176.300 0.042 0.000 1.012 460 D CA 0.546 54.561 54.000 0.024 0.000 0.905 460 D CB -0.190 40.626 40.800 0.027 0.000 0.895 460 D HN 0.292 nan 8.370 nan 0.000 0.532 461 E N -0.436 119.774 120.200 0.017 0.000 2.481 461 E HA 0.197 4.547 4.350 0.000 0.000 0.198 461 E C 1.798 178.392 176.600 -0.009 0.000 1.027 461 E CA -0.264 56.146 56.400 0.018 0.000 0.900 461 E CB 0.340 30.048 29.700 0.013 0.000 0.993 461 E HN 0.302 nan 8.360 nan 0.000 0.482 462 I N 0.017 120.570 120.570 -0.029 0.000 2.142 462 I HA -0.182 3.988 4.170 0.000 0.000 0.240 462 I C 0.471 176.450 176.117 -0.229 0.000 1.078 462 I CA 1.139 62.354 61.300 -0.141 0.000 1.343 462 I CB 0.045 37.955 38.000 -0.151 0.000 1.046 462 I HN 0.098 nan 8.210 nan 0.000 0.405 463 W N 1.852 123.150 121.300 -0.003 0.000 2.316 463 W HA 0.461 5.121 4.660 -0.000 0.000 0.308 463 W C 0.148 176.675 176.519 0.013 0.000 1.106 463 W CA -0.216 57.139 57.345 0.017 0.000 1.262 463 W CB 0.494 29.966 29.460 0.020 0.000 1.233 463 W HN -0.011 nan 8.180 nan 0.000 0.447 464 Q N 2.832 122.744 119.800 0.187 0.000 2.340 464 Q HA 0.416 4.756 4.340 0.000 0.000 0.268 464 Q C 0.174 176.252 176.000 0.130 0.000 1.031 464 Q CA -0.545 55.330 55.803 0.121 0.000 0.804 464 Q CB 1.642 30.415 28.738 0.058 0.000 1.286 464 Q HN 0.548 nan 8.270 nan 0.000 0.448 465 S N 2.503 118.267 115.700 0.106 0.000 2.584 465 S HA 0.242 4.712 4.470 0.000 0.000 0.270 465 S C -0.211 174.437 174.600 0.079 0.000 1.346 465 S CA -0.532 57.724 58.200 0.093 0.000 1.018 465 S CB 1.322 64.561 63.200 0.065 0.000 0.899 465 S HN 0.676 nan 8.310 nan 0.000 0.542 466 E N 1.074 121.324 120.200 0.082 0.000 2.199 466 E HA 0.568 4.918 4.350 0.000 0.000 0.265 466 E C -2.788 173.846 176.600 0.058 0.000 0.882 466 E CA -2.165 54.277 56.400 0.069 0.000 0.759 466 E CB 1.002 30.751 29.700 0.082 0.000 1.148 466 E HN 0.535 nan 8.360 nan 0.000 0.412 467 P HA 0.052 nan 4.420 nan 0.000 0.269 467 P C -0.733 176.588 177.300 0.036 0.000 1.209 467 P CA -0.138 62.983 63.100 0.035 0.000 0.776 467 P CB 0.510 32.227 31.700 0.027 0.000 0.876 468 E N 1.565 121.785 120.200 0.033 0.000 2.384 468 E HA 0.084 4.434 4.350 0.000 0.000 0.266 468 E C -0.114 176.499 176.600 0.021 0.000 1.012 468 E CA -0.325 56.094 56.400 0.031 0.000 0.901 468 E CB 0.437 30.155 29.700 0.029 0.000 0.967 468 E HN 0.377 nan 8.360 nan 0.000 0.435 469 S N 2.793 118.502 115.700 0.015 0.000 2.546 469 S HA -0.056 4.414 4.470 0.000 0.000 0.290 469 S C 1.178 175.783 174.600 0.009 0.000 1.290 469 S CA -0.054 58.151 58.200 0.010 0.000 1.069 469 S CB 0.754 63.953 63.200 -0.001 0.000 0.846 469 S HN 0.522 nan 8.310 nan 0.000 0.495 470 V N 1.925 121.845 119.914 0.011 0.000 2.871 470 V HA 0.072 4.192 4.120 0.000 0.000 0.256 470 V C 1.394 177.493 176.094 0.008 0.000 1.082 470 V CA 1.444 63.750 62.300 0.010 0.000 1.105 470 V CB -0.505 31.325 31.823 0.011 0.000 0.713 470 V HN 0.803 nan 8.190 nan 0.000 0.473 471 D N 0.910 121.314 120.400 0.007 0.000 2.240 471 D HA 0.125 4.765 4.640 0.000 0.000 0.206 471 D C 0.727 177.024 176.300 -0.005 0.000 0.963 471 D CA 1.035 55.039 54.000 0.006 0.000 0.863 471 D CB 0.932 41.740 40.800 0.014 0.000 0.973 471 D HN 0.512 nan 8.370 nan 0.000 0.501 472 V N 3.712 123.618 119.914 -0.013 0.000 2.383 472 V HA 0.207 4.327 4.120 0.000 0.000 0.261 472 V C -2.428 173.654 176.094 -0.020 0.000 0.987 472 V CA -1.268 61.014 62.300 -0.029 0.000 0.853 472 V CB 1.394 33.183 31.823 -0.058 0.000 1.095 472 V HN -0.048 nan 8.190 nan 0.000 0.461 473 P HA 0.422 nan 4.420 nan 0.000 0.277 473 P C -0.432 176.868 177.300 0.001 0.000 1.240 473 P CA -0.068 63.032 63.100 -0.000 0.000 0.798 473 P CB 1.750 33.452 31.700 0.003 0.000 0.979 474 A N 3.185 126.012 122.820 0.012 0.000 2.260 474 A HA 0.317 4.637 4.320 0.000 0.000 0.308 474 A C 0.332 177.927 177.584 0.018 0.000 1.254 474 A CA -0.537 51.512 52.037 0.020 0.000 0.874 474 A CB 0.171 19.196 19.000 0.041 0.000 1.153 474 A HN 0.445 nan 8.150 nan 0.000 0.527 475 Q N 2.750 122.559 119.800 0.015 0.000 2.293 475 Q HA 0.324 4.664 4.340 0.000 0.000 0.251 475 Q C -2.263 173.747 176.000 0.018 0.000 0.930 475 Q CA -1.651 54.160 55.803 0.013 0.000 0.893 475 Q CB 0.714 29.457 28.738 0.009 0.000 1.215 475 Q HN 0.570 nan 8.270 nan 0.000 0.425 476 P HA 0.186 nan 4.420 nan 0.000 0.274 476 P C -0.381 176.927 177.300 0.014 0.000 1.237 476 P CA -0.360 62.746 63.100 0.011 0.000 0.793 476 P CB 0.749 32.453 31.700 0.006 0.000 0.977 477 I N 1.998 122.574 120.570 0.009 0.000 2.352 477 I HA 0.188 4.358 4.170 0.000 0.000 0.290 477 I C 1.150 177.271 176.117 0.005 0.000 1.036 477 I CA 0.072 61.379 61.300 0.012 0.000 1.336 477 I CB 0.093 38.093 38.000 0.001 0.000 1.407 477 I HN 0.402 nan 8.210 nan 0.000 0.497 478 T N 2.021 116.586 114.554 0.018 0.000 2.912 478 T HA 0.800 5.150 4.350 0.000 0.000 0.288 478 T C 0.053 174.763 174.700 0.017 0.000 1.030 478 T CA -0.701 61.408 62.100 0.016 0.000 1.020 478 T CB 2.129 71.013 68.868 0.025 0.000 1.056 478 T HN 0.635 nan 8.240 nan 0.000 0.480 479 T N -1.156 113.403 114.554 0.009 0.000 2.924 479 T HA 0.730 5.080 4.350 0.000 0.000 0.291 479 T C 0.304 175.025 174.700 0.034 0.000 1.045 479 T CA -0.751 61.352 62.100 0.005 0.000 1.015 479 T CB 1.349 70.193 68.868 -0.040 0.000 1.103 479 T HN 0.997 nan 8.240 nan 0.000 0.496 480 T N -0.514 114.069 114.554 0.050 0.000 2.902 480 T HA 0.413 4.763 4.350 0.000 0.000 0.280 480 T C 0.857 175.631 174.700 0.123 0.000 0.992 480 T CA -0.863 61.297 62.100 0.100 0.000 1.015 480 T CB 0.662 69.597 68.868 0.111 0.000 1.044 480 T HN 0.518 nan 8.240 nan 0.000 0.520 481 F N 0.825 120.812 119.950 0.062 0.000 2.091 481 F HA -0.063 4.464 4.527 0.000 0.000 0.299 481 F C 1.939 177.821 175.800 0.138 0.000 1.103 481 F CA 1.537 59.610 58.000 0.122 0.000 1.228 481 F CB -0.506 38.560 39.000 0.110 0.000 0.984 481 F HN 0.515 nan 8.300 nan 0.000 0.477 482 L N -0.107 121.234 121.223 0.196 0.000 2.046 482 L HA -0.213 4.127 4.340 0.000 0.000 0.208 482 L C 2.410 179.290 176.870 0.017 0.000 1.077 482 L CA 1.728 56.632 54.840 0.108 0.000 0.747 482 L CB -0.782 41.376 42.059 0.164 0.000 0.896 482 L HN 0.163 nan 8.230 nan 0.000 0.432 483 E N -0.163 120.052 120.200 0.024 0.000 2.085 483 E HA -0.244 4.106 4.350 0.000 0.000 0.194 483 E C 2.360 178.874 176.600 -0.143 0.000 0.994 483 E CA 1.176 57.562 56.400 -0.024 0.000 0.801 483 E CB -0.046 29.650 29.700 -0.006 0.000 0.743 483 E HN 0.361 nan 8.360 nan 0.000 0.453 484 R N -0.416 119.936 120.500 -0.246 0.000 2.081 484 R HA -0.086 4.254 4.340 0.000 0.000 0.235 484 R C 1.798 177.708 176.300 -0.649 0.000 1.131 484 R CA 1.197 57.005 56.100 -0.486 0.000 0.960 484 R CB -0.008 29.896 30.300 -0.660 0.000 0.856 484 R HN 0.330 nan 8.270 nan 0.000 0.436 485 H N -1.024 117.850 119.070 -0.326 0.000 2.827 485 H HA 0.200 4.756 4.556 0.000 0.000 0.269 485 H C 0.349 175.567 175.328 -0.185 0.000 1.031 485 H CA -0.228 55.629 56.048 -0.318 0.000 1.202 485 H CB 0.470 29.891 29.762 -0.567 0.000 1.511 485 H HN 0.039 nan 8.280 nan 0.000 0.517 486 L N 4.516 125.715 121.223 -0.041 0.000 2.525 486 L HA 0.020 4.360 4.340 0.000 0.000 0.278 486 L C -1.661 175.192 176.870 -0.029 0.000 1.218 486 L CA -1.247 53.595 54.840 0.004 0.000 0.878 486 L CB 0.294 42.391 42.059 0.063 0.000 1.127 486 L HN -0.006 nan 8.230 nan 0.000 0.492 487 P HA 0.118 nan 4.420 nan 0.000 0.276 487 P C -0.621 176.627 177.300 -0.087 0.000 1.244 487 P CA -0.591 62.474 63.100 -0.059 0.000 0.801 487 P CB 1.015 32.680 31.700 -0.057 0.000 1.006 488 S N 0.161 115.787 115.700 -0.123 0.000 2.617 488 S HA 0.083 4.553 4.470 0.000 0.000 0.259 488 S C 1.533 175.988 174.600 -0.241 0.000 1.301 488 S CA -0.564 57.535 58.200 -0.169 0.000 0.984 488 S CB -0.388 62.705 63.200 -0.178 0.000 0.954 488 S HN 0.226 nan 8.310 nan 0.000 0.572 489 V N 2.355 122.056 119.914 -0.354 0.000 2.261 489 V HA -0.079 4.041 4.120 0.000 0.000 0.246 489 V C -0.434 175.241 176.094 -0.698 0.000 1.047 489 V CA 1.948 63.952 62.300 -0.494 0.000 1.015 489 V CB -1.926 29.589 31.823 -0.514 0.000 0.642 489 V HN 0.802 nan 8.190 nan 0.000 0.446 490 P HA -0.107 nan 4.420 nan 0.000 0.220 490 P C 1.736 178.829 177.300 -0.345 0.000 1.148 490 P CA 1.942 64.594 63.100 -0.747 0.000 0.803 490 P CB -0.289 31.077 31.700 -0.556 0.000 0.782 491 G N 0.817 109.455 108.800 -0.269 0.000 2.421 491 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 491 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 491 G C 1.528 176.347 174.900 -0.136 0.000 1.171 491 G CA 0.676 45.681 45.100 -0.158 0.000 0.775 491 G HN 0.250 nan 8.290 nan 0.000 0.543 492 L N 0.436 121.565 121.223 -0.156 0.000 2.042 492 L HA 0.046 4.386 4.340 0.000 0.000 0.210 492 L C 2.699 179.503 176.870 -0.110 0.000 1.076 492 L CA 1.399 56.171 54.840 -0.113 0.000 0.749 492 L CB -0.318 41.676 42.059 -0.107 0.000 0.893 492 L HN 0.220 nan 8.230 nan 0.000 0.432 493 L N -1.108 120.019 121.223 -0.161 0.000 2.093 493 L HA -0.164 4.176 4.340 0.000 0.000 0.208 493 L C 2.735 179.557 176.870 -0.080 0.000 1.085 493 L CA 1.075 55.841 54.840 -0.123 0.000 0.755 493 L CB -0.495 41.461 42.059 -0.173 0.000 0.904 493 L HN 0.218 nan 8.230 nan 0.000 0.435 494 R N -0.444 120.004 120.500 -0.087 0.000 2.115 494 R HA -0.126 4.214 4.340 0.000 0.000 0.230 494 R C 2.200 178.477 176.300 -0.039 0.000 1.111 494 R CA 0.959 57.027 56.100 -0.052 0.000 0.976 494 R CB -0.278 29.991 30.300 -0.051 0.000 0.870 494 R HN 0.192 nan 8.270 nan 0.000 0.445 495 L N 0.614 121.810 121.223 -0.045 0.000 2.141 495 L HA -0.096 4.244 4.340 0.000 0.000 0.209 495 L C 1.991 178.847 176.870 -0.024 0.000 1.094 495 L CA 1.431 56.252 54.840 -0.031 0.000 0.763 495 L CB -0.084 41.956 42.059 -0.032 0.000 0.908 495 L HN 0.113 nan 8.230 nan 0.000 0.437 496 I N -1.437 119.116 120.570 -0.029 0.000 2.286 496 I HA -0.174 3.996 4.170 0.000 0.000 0.245 496 I C 2.443 178.552 176.117 -0.013 0.000 1.104 496 I CA 1.199 62.488 61.300 -0.019 0.000 1.397 496 I CB -0.882 37.105 38.000 -0.022 0.000 1.072 496 I HN 0.314 nan 8.210 nan 0.000 0.417 497 G N 0.916 109.707 108.800 -0.015 0.000 2.446 497 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 497 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 497 G C 1.728 176.625 174.900 -0.006 0.000 1.168 497 G CA 0.604 45.699 45.100 -0.008 0.000 0.771 497 G HN 0.246 nan 8.290 nan 0.000 0.551 498 L N 0.449 121.667 121.223 -0.009 0.000 2.083 498 L HA -0.061 4.279 4.340 0.000 0.000 0.209 498 L C 3.188 180.055 176.870 -0.005 0.000 1.083 498 L CA 1.627 56.463 54.840 -0.006 0.000 0.752 498 L CB -0.295 41.759 42.059 -0.008 0.000 0.899 498 L HN 0.205 nan 8.230 nan 0.000 0.433 499 T N -2.101 112.450 114.554 -0.005 0.000 2.857 499 T HA -0.132 4.218 4.350 0.000 0.000 0.266 499 T C 1.785 176.484 174.700 -0.002 0.000 1.048 499 T CA 1.653 63.751 62.100 -0.003 0.000 1.139 499 T CB -0.222 68.644 68.868 -0.004 0.000 0.874 499 T HN 0.308 nan 8.240 nan 0.000 0.455 500 T N 1.430 115.983 114.554 -0.002 0.000 2.915 500 T HA 0.184 4.534 4.350 0.000 0.000 0.269 500 T C 1.067 175.768 174.700 0.001 0.000 1.071 500 T CA 1.133 63.233 62.100 0.000 0.000 1.132 500 T CB -0.648 68.221 68.868 0.001 0.000 0.878 500 T HN 0.540 nan 8.240 nan 0.000 0.479 501 I N 0.000 120.570 120.570 0.001 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.301 61.300 0.001 0.000 1.566 501 I CB 0.000 38.001 38.000 0.002 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494