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 2wr1_1_A DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LcRLSGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIV EKENPVNGLC YPGSFNDYEE DATA SEQUENCE LKHLITSVTH FEKVKILPRD QWTQHTTTGG SRACAVLDNP SFFRNMVWLT DATA SEQUENCE KKGSNYPIAK RSYNNTSGEQ MLIIWGIHHP NDDAEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSIP EIATRPKVNG QGGRMEFSWT LLETWDVINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEKTL ENcETKcQTP LGAINTTLPF HNIHPLTIGE DATA SEQUENCE cPKYVKSDRL VLATGLRNVP QXXXXGLFGA IAGFIEGGWQ GMVDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE SKAA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.444 176.300 0.240 0.000 2.045 5 D CA 0.000 54.031 54.000 0.051 0.000 0.868 5 D CB 0.000 40.741 40.800 -0.099 0.000 0.688 6 Q N 0.165 120.129 119.800 0.273 0.000 2.630 6 Q HA 0.780 5.145 4.340 0.043 0.000 0.295 6 Q C -1.563 174.668 176.000 0.385 0.000 0.944 6 Q CA -0.916 55.113 55.803 0.377 0.000 0.766 6 Q CB 2.242 31.087 28.738 0.177 0.000 1.471 6 Q HN 0.482 nan 8.270 nan 0.000 0.416 7 I N 0.275 121.077 120.570 0.386 0.000 2.619 7 I HA 0.779 4.975 4.170 0.043 0.000 0.292 7 I C -1.502 174.869 176.117 0.423 0.000 1.100 7 I CA -0.762 60.770 61.300 0.387 0.000 1.043 7 I CB 1.426 39.655 38.000 0.382 0.000 1.239 7 I HN 0.954 nan 8.210 nan 0.000 0.420 8 c N 6.949 125.843 118.600 0.490 0.000 2.634 8 c HA 0.611 5.207 4.570 0.043 0.000 0.313 8 c C -0.366 174.130 174.090 0.676 0.000 1.198 8 c CA -0.852 55.811 56.329 0.557 0.000 1.605 8 c CB 1.286 44.114 42.510 0.529 0.000 2.196 8 c HN 0.413 nan 8.230 nan 0.000 0.486 9 I N 2.590 123.496 120.570 0.559 0.000 2.385 9 I HA 0.676 4.872 4.170 0.043 0.000 0.294 9 I C 0.709 176.831 176.117 0.009 0.000 0.988 9 I CA 0.668 62.175 61.300 0.345 0.000 1.265 9 I CB 0.559 38.804 38.000 0.410 0.000 1.388 9 I HN 0.984 nan 8.210 nan 0.000 0.480 10 G N 5.618 114.173 108.800 -0.408 0.000 2.721 10 G HA2 0.706 4.691 3.960 0.043 0.000 0.296 10 G HA3 0.706 4.691 3.960 0.043 0.000 0.296 10 G C -1.930 172.603 174.900 -0.611 0.000 1.383 10 G CA -0.471 43.894 45.100 -1.225 0.000 0.788 10 G HN 0.498 nan 8.290 nan 0.000 0.500 11 Y N -2.102 117.812 120.300 -0.644 0.000 2.581 11 Y HA 0.750 5.326 4.550 0.043 0.000 0.345 11 Y C -0.222 175.644 175.900 -0.057 0.000 1.036 11 Y CA -1.587 56.419 58.100 -0.157 0.000 1.042 11 Y CB 0.920 39.343 38.460 -0.062 0.000 1.289 11 Y HN 0.800 nan 8.280 nan 0.000 0.471 12 H N 1.362 120.530 119.070 0.162 0.000 2.928 12 H HA 0.595 5.177 4.556 0.043 0.000 0.338 12 H C -0.826 174.573 175.328 0.117 0.000 1.047 12 H CA 0.611 56.750 56.048 0.151 0.000 1.435 12 H CB 0.558 30.467 29.762 0.245 0.000 1.428 12 H HN 1.014 nan 8.280 nan 0.000 0.590 13 A N 4.467 127.003 122.820 -0.473 0.000 2.527 13 A HA 0.596 4.942 4.320 0.043 0.000 0.293 13 A C -0.930 176.298 177.584 -0.593 0.000 1.117 13 A CA -0.385 51.407 52.037 -0.408 0.000 0.723 13 A CB 1.527 20.420 19.000 -0.179 0.000 1.313 13 A HN 1.007 nan 8.150 nan 0.000 0.411 14 N N -1.192 117.314 118.700 -0.323 0.000 3.449 14 N HA 0.252 5.018 4.740 0.043 0.000 0.312 14 N C -0.857 174.587 175.510 -0.109 0.000 1.582 14 N CA -0.221 52.711 53.050 -0.197 0.000 0.850 14 N CB 0.044 38.470 38.487 -0.102 0.000 1.822 14 N HN 0.442 nan 8.380 nan 0.000 0.577 15 N N -1.746 116.914 118.700 -0.066 0.000 2.238 15 N HA 0.188 4.954 4.740 0.043 0.000 0.222 15 N C -0.528 174.957 175.510 -0.042 0.000 1.133 15 N CA -0.502 52.520 53.050 -0.048 0.000 0.854 15 N CB 0.426 38.894 38.487 -0.031 0.000 1.041 15 N HN 0.497 nan 8.380 nan 0.000 0.510 16 S N 0.775 116.440 115.700 -0.057 0.000 2.593 16 S HA -0.032 4.464 4.470 0.043 0.000 0.300 16 S C 1.032 175.607 174.600 -0.042 0.000 1.267 16 S CA 0.325 58.493 58.200 -0.054 0.000 1.065 16 S CB 0.096 63.238 63.200 -0.098 0.000 0.807 16 S HN 0.527 nan 8.310 nan 0.000 0.499 17 T N 1.702 116.240 114.554 -0.026 0.000 3.214 17 T HA 0.294 4.670 4.350 0.043 0.000 0.264 17 T C -0.042 174.649 174.700 -0.015 0.000 1.012 17 T CA -0.576 61.511 62.100 -0.021 0.000 0.901 17 T CB 0.007 68.866 68.868 -0.014 0.000 1.070 17 T HN 0.549 nan 8.240 nan 0.000 0.561 18 E N 2.746 122.937 120.200 -0.016 0.000 2.366 18 E HA 0.194 4.570 4.350 0.043 0.000 0.266 18 E C -0.059 176.536 176.600 -0.008 0.000 1.015 18 E CA 0.109 56.506 56.400 -0.005 0.000 0.906 18 E CB 0.688 30.391 29.700 0.005 0.000 0.979 18 E HN 0.356 nan 8.360 nan 0.000 0.443 19 K N 1.728 122.126 120.400 -0.004 0.000 2.138 19 K HA 0.463 4.809 4.320 0.043 0.000 0.263 19 K C 0.140 176.740 176.600 -0.001 0.000 0.965 19 K CA -0.780 55.503 56.287 -0.006 0.000 0.868 19 K CB 1.832 34.328 32.500 -0.008 0.000 1.083 19 K HN 0.375 nan 8.250 nan 0.000 0.443 20 V N -1.763 118.149 119.914 -0.004 0.000 3.141 20 V HA 0.603 4.749 4.120 0.043 0.000 0.312 20 V C -0.887 175.202 176.094 -0.010 0.000 1.157 20 V CA -0.971 61.327 62.300 -0.002 0.000 1.041 20 V CB 2.383 34.210 31.823 0.006 0.000 1.071 20 V HN 0.559 nan 8.190 nan 0.000 0.441 21 D N 1.347 121.739 120.400 -0.013 0.000 2.269 21 D HA 0.738 5.404 4.640 0.043 0.000 0.244 21 D C -0.078 176.209 176.300 -0.020 0.000 0.992 21 D CA 0.106 54.094 54.000 -0.020 0.000 0.894 21 D CB 2.141 42.926 40.800 -0.026 0.000 1.248 21 D HN 1.103 nan 8.370 nan 0.000 0.468 22 T N -2.443 112.097 114.554 -0.023 0.000 2.888 22 T HA 0.353 4.729 4.350 0.043 0.000 0.288 22 T C 1.369 176.051 174.700 -0.030 0.000 1.063 22 T CA -0.736 61.350 62.100 -0.024 0.000 1.010 22 T CB 0.950 69.808 68.868 -0.017 0.000 1.214 22 T HN 0.105 nan 8.240 nan 0.000 0.533 23 I N 0.387 120.937 120.570 -0.033 0.000 2.264 23 I HA -0.091 4.105 4.170 0.043 0.000 0.248 23 I C 2.047 178.146 176.117 -0.030 0.000 1.111 23 I CA 1.580 62.858 61.300 -0.036 0.000 1.382 23 I CB -0.820 37.158 38.000 -0.036 0.000 1.060 23 I HN 0.634 nan 8.210 nan 0.000 0.418 24 L N -0.889 120.318 121.223 -0.026 0.000 2.416 24 L HA 0.109 4.475 4.340 0.043 0.000 0.216 24 L C 0.853 177.708 176.870 -0.024 0.000 1.098 24 L CA 0.274 55.099 54.840 -0.025 0.000 0.840 24 L CB 0.099 42.143 42.059 -0.026 0.000 0.981 24 L HN 0.175 nan 8.230 nan 0.000 0.462 25 E N 0.059 120.244 120.200 -0.024 0.000 2.331 25 E HA 0.363 4.739 4.350 0.043 0.000 0.275 25 E C -0.964 175.623 176.600 -0.022 0.000 0.895 25 E CA -0.768 55.618 56.400 -0.023 0.000 0.753 25 E CB 1.890 31.576 29.700 -0.024 0.000 1.216 25 E HN -0.089 nan 8.360 nan 0.000 0.434 26 R N 2.545 123.032 120.500 -0.020 0.000 2.598 26 R HA 0.392 4.757 4.340 0.043 0.000 0.279 26 R C -0.461 175.828 176.300 -0.018 0.000 0.984 26 R CA -0.797 55.291 56.100 -0.019 0.000 0.999 26 R CB 0.556 30.845 30.300 -0.018 0.000 1.114 26 R HN 0.689 nan 8.270 nan 0.000 0.493 27 N N -0.166 118.524 118.700 -0.017 0.000 2.671 27 N HA -0.151 4.615 4.740 0.043 0.000 0.261 27 N C -1.004 174.495 175.510 -0.017 0.000 1.053 27 N CA 0.501 53.542 53.050 -0.015 0.000 0.732 27 N CB -1.026 37.452 38.487 -0.014 0.000 0.887 27 N HN 0.249 nan 8.380 nan 0.000 0.546 28 V N 0.813 120.717 119.914 -0.018 0.000 2.439 28 V HA 0.276 4.422 4.120 0.043 0.000 0.282 28 V C 0.987 177.068 176.094 -0.021 0.000 1.039 28 V CA -0.437 61.850 62.300 -0.021 0.000 0.913 28 V CB 1.922 33.731 31.823 -0.023 0.000 0.983 28 V HN 0.275 nan 8.190 nan 0.000 0.460 29 T N 5.285 119.823 114.554 -0.026 0.000 2.832 29 T HA 0.477 4.853 4.350 0.043 0.000 0.296 29 T C -0.049 174.628 174.700 -0.038 0.000 0.968 29 T CA -0.195 61.888 62.100 -0.029 0.000 1.107 29 T CB 1.018 69.867 68.868 -0.031 0.000 0.916 29 T HN 0.688 nan 8.240 nan 0.000 0.517 30 V N 0.800 120.691 119.914 -0.039 0.000 2.960 30 V HA 0.622 4.768 4.120 0.043 0.000 0.315 30 V C 1.272 177.317 176.094 -0.081 0.000 1.087 30 V CA -0.701 61.568 62.300 -0.052 0.000 0.982 30 V CB 1.240 33.049 31.823 -0.023 0.000 1.039 30 V HN 0.864 nan 8.190 nan 0.000 0.437 31 T N -1.772 112.711 114.554 -0.119 0.000 2.904 31 T HA 0.076 4.452 4.350 0.043 0.000 0.267 31 T C 0.612 174.971 174.700 -0.568 0.000 1.059 31 T CA 1.202 63.138 62.100 -0.273 0.000 1.137 31 T CB -0.495 68.302 68.868 -0.117 0.000 0.879 31 T HN 0.853 nan 8.240 nan 0.000 0.467 32 H N 0.004 119.141 119.070 0.111 0.000 2.996 32 H HA 0.750 5.332 4.556 0.043 0.000 0.368 32 H C -0.789 174.598 175.328 0.100 0.000 1.185 32 H CA -0.667 55.461 56.048 0.133 0.000 1.160 32 H CB 1.962 31.860 29.762 0.227 0.000 1.820 32 H HN 0.426 nan 8.280 nan 0.000 0.547 33 A N 1.535 124.475 122.820 0.200 0.000 2.602 33 A HA 0.639 4.985 4.320 0.043 0.000 0.290 33 A C -1.347 176.307 177.584 0.117 0.000 1.114 33 A CA -0.810 51.308 52.037 0.135 0.000 0.683 33 A CB 2.715 21.765 19.000 0.083 0.000 1.281 33 A HN 0.575 nan 8.150 nan 0.000 0.416 34 K N 1.025 121.481 120.400 0.093 0.000 2.535 34 K HA 0.368 4.714 4.320 0.043 0.000 0.250 34 K C -1.856 174.782 176.600 0.064 0.000 0.948 34 K CA -0.532 55.801 56.287 0.077 0.000 0.796 34 K CB 1.763 34.310 32.500 0.079 0.000 1.216 34 K HN 0.726 nan 8.250 nan 0.000 0.432 35 D N 4.291 124.725 120.400 0.057 0.000 2.308 35 D HA 0.138 4.804 4.640 0.043 0.000 0.251 35 D C 0.867 177.206 176.300 0.065 0.000 1.127 35 D CA -0.342 53.691 54.000 0.055 0.000 0.876 35 D CB 0.970 41.799 40.800 0.047 0.000 1.176 35 D HN 0.630 nan 8.370 nan 0.000 0.446 36 I N 1.028 121.649 120.570 0.084 0.000 3.941 36 I HA 0.281 4.477 4.170 0.043 0.000 0.335 36 I C -0.255 175.950 176.117 0.148 0.000 1.402 36 I CA -0.457 60.907 61.300 0.106 0.000 1.112 36 I CB 0.278 38.358 38.000 0.135 0.000 1.043 36 I HN 0.035 nan 8.210 nan 0.000 0.395 37 L N 2.173 123.468 121.223 0.120 0.000 2.265 37 L HA 0.493 4.859 4.340 0.043 0.000 0.289 37 L C -0.017 176.916 176.870 0.105 0.000 1.033 37 L CA -0.218 54.699 54.840 0.128 0.000 0.814 37 L CB 1.024 43.127 42.059 0.074 0.000 1.203 37 L HN 0.130 nan 8.230 nan 0.000 0.423 38 E N 3.989 124.266 120.200 0.128 0.000 2.223 38 E HA 0.199 4.575 4.350 0.043 0.000 0.282 38 E C -0.208 176.477 176.600 0.142 0.000 1.046 38 E CA 0.548 57.016 56.400 0.113 0.000 0.857 38 E CB 0.769 30.529 29.700 0.101 0.000 1.055 38 E HN 0.609 nan 8.360 nan 0.000 0.409 39 K N 2.163 122.628 120.400 0.107 0.000 2.438 39 K HA 0.119 4.465 4.320 0.043 0.000 0.206 39 K C -0.043 176.624 176.600 0.112 0.000 1.081 39 K CA 0.250 56.608 56.287 0.118 0.000 1.053 39 K CB 0.850 33.398 32.500 0.079 0.000 0.908 39 K HN 0.648 nan 8.250 nan 0.000 0.556 40 T N -0.328 114.270 114.554 0.074 0.000 2.945 40 T HA 0.475 4.851 4.350 0.043 0.000 0.286 40 T C -0.422 174.315 174.700 0.061 0.000 1.025 40 T CA -0.682 61.420 62.100 0.003 0.000 1.039 40 T CB 1.291 70.133 68.868 -0.042 0.000 1.068 40 T HN 0.288 nan 8.240 nan 0.000 0.497 41 H N -0.207 118.868 119.070 0.008 0.000 2.966 41 H HA 0.586 5.168 4.556 0.044 0.000 0.330 41 H C 0.176 175.498 175.328 -0.010 0.000 1.292 41 H CA -1.014 55.028 56.048 -0.010 0.000 1.127 41 H CB 0.616 30.370 29.762 -0.013 0.000 1.863 41 H HN 0.493 nan 8.280 nan 0.000 0.543 42 N N -0.115 118.659 118.700 0.123 0.000 2.314 42 N HA 0.118 4.884 4.740 0.043 0.000 0.200 42 N C 1.048 176.616 175.510 0.097 0.000 1.135 42 N CA 0.203 53.279 53.050 0.044 0.000 0.835 42 N CB -0.025 38.481 38.487 0.032 0.000 0.989 42 N HN 1.200 nan 8.380 nan 0.000 0.478 43 G N -0.192 108.801 108.800 0.322 0.000 2.203 43 G HA2 -0.330 3.656 3.960 0.043 0.000 0.263 43 G HA3 -0.330 3.656 3.960 0.043 0.000 0.263 43 G C -0.337 174.631 174.900 0.114 0.000 1.012 43 G CA 0.774 46.028 45.100 0.255 0.000 0.749 43 G HN 0.566 nan 8.290 nan 0.000 0.512 44 K N -1.359 119.089 120.400 0.080 0.000 2.482 44 K HA 0.652 4.998 4.320 0.043 0.000 0.257 44 K C -1.073 175.535 176.600 0.013 0.000 0.969 44 K CA -1.268 55.038 56.287 0.032 0.000 0.842 44 K CB 1.917 34.433 32.500 0.025 0.000 1.359 44 K HN 0.002 nan 8.250 nan 0.000 0.441 45 L N 2.198 123.427 121.223 0.010 0.000 2.276 45 L HA 0.377 4.743 4.340 0.043 0.000 0.286 45 L C -0.965 175.934 176.870 0.048 0.000 1.061 45 L CA -0.226 54.633 54.840 0.031 0.000 0.807 45 L CB 0.356 42.425 42.059 0.018 0.000 1.177 45 L HN 0.714 nan 8.230 nan 0.000 0.429 46 c N 3.426 122.078 118.600 0.087 0.000 2.771 46 c HA 0.595 5.191 4.570 0.043 0.000 0.333 46 c C 0.319 174.492 174.090 0.138 0.000 1.267 46 c CA -1.250 55.125 56.329 0.078 0.000 1.721 46 c CB 2.038 44.574 42.510 0.043 0.000 2.222 46 c HN 0.708 nan 8.230 nan 0.000 0.485 47 R N 0.676 121.232 120.500 0.093 0.000 2.590 47 R HA 0.366 4.732 4.340 0.043 0.000 0.274 47 R C -0.838 175.540 176.300 0.131 0.000 1.061 47 R CA -0.377 55.791 56.100 0.113 0.000 1.081 47 R CB 0.186 30.524 30.300 0.062 0.000 0.984 47 R HN 0.406 nan 8.270 nan 0.000 0.448 48 L N 2.394 123.730 121.223 0.188 0.000 2.265 48 L HA 0.126 4.492 4.340 0.043 0.000 0.289 48 L C -0.280 176.651 176.870 0.102 0.000 1.033 48 L CA 0.387 55.312 54.840 0.141 0.000 0.814 48 L CB 1.378 43.555 42.059 0.197 0.000 1.203 48 L HN 0.765 nan 8.230 nan 0.000 0.423 49 S N 3.808 119.547 115.700 0.065 0.000 3.491 49 S HA -0.152 4.344 4.470 0.043 0.000 0.371 49 S C 1.213 175.834 174.600 0.034 0.000 0.980 49 S CA 1.056 59.279 58.200 0.040 0.000 1.204 49 S CB -1.913 61.304 63.200 0.029 0.000 0.915 49 S HN 1.710 nan 8.310 nan 0.000 0.482 50 G N -0.697 108.126 108.800 0.039 0.000 2.199 50 G HA2 -0.285 3.701 3.960 0.043 0.000 0.254 50 G HA3 -0.285 3.701 3.960 0.043 0.000 0.254 50 G C -0.005 174.918 174.900 0.039 0.000 0.982 50 G CA 0.166 45.285 45.100 0.032 0.000 0.632 50 G HN 0.752 nan 8.290 nan 0.000 0.529 51 I N 2.843 123.448 120.570 0.057 0.000 2.433 51 I HA 0.402 4.598 4.170 0.043 0.000 0.292 51 I C -2.061 174.105 176.117 0.082 0.000 1.001 51 I CA -2.646 58.690 61.300 0.060 0.000 1.119 51 I CB 2.582 40.612 38.000 0.050 0.000 1.289 51 I HN -0.124 nan 8.210 nan 0.000 0.438 52 P HA 0.266 nan 4.420 nan 0.000 0.276 52 P C -2.728 174.525 177.300 -0.079 0.000 1.244 52 P CA -1.855 61.242 63.100 -0.005 0.000 0.801 52 P CB 0.213 31.898 31.700 -0.024 0.000 1.006 53 P HA 0.131 nan 4.420 nan 0.000 0.277 53 P C -0.360 176.636 177.300 -0.508 0.000 1.240 53 P CA -0.416 62.259 63.100 -0.710 0.000 0.798 53 P CB 0.563 31.394 31.700 -1.448 0.000 0.979 54 L N 2.453 123.253 121.223 -0.706 0.000 2.433 54 L HA 0.119 4.485 4.340 0.043 0.000 0.275 54 L C 0.139 176.553 176.870 -0.759 0.000 1.128 54 L CA 0.486 54.773 54.840 -0.922 0.000 0.875 54 L CB -0.607 40.391 42.059 -1.768 0.000 1.171 54 L HN 0.275 nan 8.230 nan 0.000 0.463 55 E N 6.301 126.148 120.200 -0.588 0.000 2.014 55 E HA 0.161 4.536 4.350 0.043 0.000 0.275 55 E C 0.449 176.760 176.600 -0.482 0.000 0.997 55 E CA -0.065 56.056 56.400 -0.465 0.000 0.804 55 E CB 0.825 30.331 29.700 -0.324 0.000 1.090 55 E HN 0.714 nan 8.360 nan 0.000 0.401 56 L N 2.340 123.274 121.223 -0.481 0.000 2.529 56 L HA 0.152 4.518 4.340 0.043 0.000 0.223 56 L C 1.452 178.148 176.870 -0.290 0.000 1.113 56 L CA 0.279 54.839 54.840 -0.467 0.000 0.861 56 L CB -0.474 41.289 42.059 -0.493 0.000 1.012 56 L HN 0.852 nan 8.230 nan 0.000 0.461 57 G N 2.368 111.026 108.800 -0.236 0.000 2.629 57 G HA2 -0.444 3.542 3.960 0.043 0.000 0.313 57 G HA3 -0.444 3.542 3.960 0.043 0.000 0.313 57 G C 0.303 175.127 174.900 -0.126 0.000 1.217 57 G CA 0.689 45.694 45.100 -0.159 0.000 0.994 57 G HN 0.563 nan 8.290 nan 0.000 0.549 58 D N 0.437 120.780 120.400 -0.095 0.000 2.370 58 D HA 0.364 5.030 4.640 0.043 0.000 0.230 58 D C 0.592 176.858 176.300 -0.057 0.000 1.143 58 D CA 0.059 54.019 54.000 -0.067 0.000 0.834 58 D CB -0.518 40.255 40.800 -0.045 0.000 0.944 58 D HN 0.529 nan 8.370 nan 0.000 0.504 59 c N 0.891 119.441 118.600 -0.083 0.000 2.366 59 c HA 0.727 5.323 4.570 0.043 0.000 0.345 59 c C 0.748 174.799 174.090 -0.066 0.000 1.209 59 c CA -0.733 55.562 56.329 -0.056 0.000 2.050 59 c CB 1.089 43.568 42.510 -0.052 0.000 2.359 59 c HN 0.488 nan 8.230 nan 0.000 0.527 60 S N 1.780 117.470 115.700 -0.015 0.000 2.652 60 S HA 0.472 4.968 4.470 0.043 0.000 0.270 60 S C 0.960 175.567 174.600 0.012 0.000 1.243 60 S CA -0.587 57.613 58.200 -0.000 0.000 0.999 60 S CB 0.433 63.672 63.200 0.065 0.000 0.973 60 S HN 0.607 nan 8.310 nan 0.000 0.544 61 I N 1.016 121.592 120.570 0.009 0.000 2.208 61 I HA -0.225 3.971 4.170 0.043 0.000 0.245 61 I C 2.838 178.973 176.117 0.030 0.000 1.097 61 I CA 1.726 63.035 61.300 0.014 0.000 1.363 61 I CB -0.823 37.113 38.000 -0.108 0.000 1.051 61 I HN 0.877 nan 8.210 nan 0.000 0.413 62 A N 0.854 123.677 122.820 0.006 0.000 1.858 62 A HA -0.144 4.202 4.320 0.043 0.000 0.216 62 A C 2.471 179.976 177.584 -0.130 0.000 1.190 62 A CA 1.894 53.775 52.037 -0.260 0.000 0.617 62 A CB -1.554 17.111 19.000 -0.558 0.000 0.827 62 A HN 0.454 nan 8.150 nan 0.000 0.443 63 G N -1.456 107.328 108.800 -0.026 0.000 2.505 63 G HA2 -0.346 3.640 3.960 0.043 0.000 0.220 63 G HA3 -0.346 3.640 3.960 0.043 0.000 0.220 63 G C 1.393 176.344 174.900 0.086 0.000 1.145 63 G CA 1.354 46.483 45.100 0.049 0.000 0.761 63 G HN 0.678 nan 8.290 nan 0.000 0.571 64 W N 1.145 122.371 121.300 -0.123 0.000 2.378 64 W HA 0.099 4.784 4.660 0.041 0.000 0.313 64 W C 2.414 178.860 176.519 -0.122 0.000 1.197 64 W CA 1.144 58.410 57.345 -0.132 0.000 1.304 64 W CB -0.580 28.760 29.460 -0.201 0.000 1.148 64 W HN 0.135 nan 8.180 nan 0.000 0.494 65 L N 0.116 121.167 121.223 -0.286 0.000 2.141 65 L HA -0.171 4.195 4.340 0.043 0.000 0.209 65 L C 2.353 179.102 176.870 -0.203 0.000 1.094 65 L CA 0.876 55.427 54.840 -0.482 0.000 0.763 65 L CB -0.767 41.041 42.059 -0.418 0.000 0.908 65 L HN 0.022 nan 8.230 nan 0.000 0.437 66 L N -0.570 120.501 121.223 -0.253 0.000 2.270 66 L HA 0.103 4.469 4.340 0.043 0.000 0.210 66 L C 1.327 178.106 176.870 -0.153 0.000 1.104 66 L CA 0.691 55.307 54.840 -0.373 0.000 0.804 66 L CB -0.405 41.084 42.059 -0.950 0.000 0.937 66 L HN 0.454 nan 8.230 nan 0.000 0.450 67 G N 1.024 109.784 108.800 -0.067 0.000 2.203 67 G HA2 -0.262 3.724 3.960 0.043 0.000 0.231 67 G HA3 -0.262 3.724 3.960 0.043 0.000 0.231 67 G C 0.037 175.012 174.900 0.124 0.000 1.058 67 G CA -0.028 45.082 45.100 0.017 0.000 0.781 67 G HN 0.364 nan 8.290 nan 0.000 0.496 68 N N 0.555 119.377 118.700 0.203 0.000 2.292 68 N HA 0.080 4.846 4.740 0.043 0.000 0.258 68 N C -0.385 175.170 175.510 0.075 0.000 1.261 68 N CA -0.549 52.601 53.050 0.167 0.000 0.845 68 N CB 0.965 39.557 38.487 0.175 0.000 1.064 68 N HN 0.119 nan 8.380 nan 0.000 0.471 69 P HA -0.117 nan 4.420 nan 0.000 0.218 69 P C 0.490 177.813 177.300 0.038 0.000 1.146 69 P CA 1.206 64.327 63.100 0.035 0.000 0.813 69 P CB 0.265 31.980 31.700 0.024 0.000 0.778 70 E N -1.791 118.430 120.200 0.035 0.000 2.482 70 E HA -0.013 4.363 4.350 0.043 0.000 0.196 70 E C 0.868 177.491 176.600 0.039 0.000 1.047 70 E CA 0.562 56.980 56.400 0.030 0.000 0.869 70 E CB -0.533 29.180 29.700 0.022 0.000 0.836 70 E HN 0.317 nan 8.360 nan 0.000 0.520 71 c N 0.888 119.527 118.600 0.066 0.000 3.125 71 c HA 0.147 4.743 4.570 0.043 0.000 0.284 71 c C 1.642 175.817 174.090 0.141 0.000 1.386 71 c CA -1.139 55.252 56.329 0.102 0.000 1.763 71 c CB -0.232 42.367 42.510 0.149 0.000 2.377 71 c HN 0.314 nan 8.230 nan 0.000 0.620 72 D N 2.740 123.193 120.400 0.088 0.000 1.998 72 D HA -0.164 4.502 4.640 0.043 0.000 0.267 72 D C 1.556 177.910 176.300 0.089 0.000 1.246 72 D CA 1.139 55.182 54.000 0.072 0.000 1.065 72 D CB -0.043 40.785 40.800 0.047 0.000 1.749 72 D HN 0.484 nan 8.370 nan 0.000 0.599 73 R N 0.982 121.519 120.500 0.063 0.000 3.441 73 R HA 0.054 4.420 4.340 0.043 0.000 0.225 73 R C 1.695 178.035 176.300 0.068 0.000 1.756 73 R CA -0.253 55.885 56.100 0.064 0.000 1.504 73 R CB -0.652 29.672 30.300 0.040 0.000 1.183 73 R HN 0.191 nan 8.270 nan 0.000 0.567 74 L N 1.310 122.594 121.223 0.102 0.000 2.369 74 L HA -0.197 4.169 4.340 0.043 0.000 0.220 74 L C 0.794 177.649 176.870 -0.026 0.000 1.119 74 L CA 1.869 56.729 54.840 0.034 0.000 0.780 74 L CB -0.663 41.423 42.059 0.045 0.000 0.906 74 L HN 0.580 nan 8.230 nan 0.000 0.442 75 L N -1.367 119.877 121.223 0.035 0.000 2.443 75 L HA -0.023 4.343 4.340 0.043 0.000 0.645 75 L C 0.469 177.310 176.870 -0.047 0.000 1.007 75 L CA 0.412 55.254 54.840 0.003 0.000 1.350 75 L CB -2.747 39.293 42.059 -0.031 0.000 2.011 75 L HN 0.688 nan 8.230 nan 0.000 0.954 76 S N 1.152 116.875 115.700 0.037 0.000 2.766 76 S HA 1.073 5.569 4.470 0.043 0.000 0.307 76 S C 0.253 174.894 174.600 0.070 0.000 1.121 76 S CA -0.194 58.015 58.200 0.015 0.000 0.980 76 S CB 2.256 65.605 63.200 0.249 0.000 1.159 76 S HN 2.493 nan 8.310 nan 0.000 0.546 77 V N -2.537 117.449 119.914 0.121 0.000 2.864 77 V HA 0.616 4.762 4.120 0.043 0.000 0.314 77 V C -2.501 173.782 176.094 0.314 0.000 1.073 77 V CA -2.234 60.173 62.300 0.178 0.000 0.956 77 V CB 1.079 32.982 31.823 0.133 0.000 1.023 77 V HN 0.728 nan 8.190 nan 0.000 0.435 78 P HA 0.173 nan 4.420 nan 0.000 0.233 78 P C 0.089 177.471 177.300 0.136 0.000 1.167 78 P CA 0.804 64.032 63.100 0.213 0.000 0.770 78 P CB 0.374 32.192 31.700 0.198 0.000 0.837 79 E N -0.536 119.746 120.200 0.137 0.000 2.343 79 E HA 0.463 4.839 4.350 0.043 0.000 0.278 79 E C -1.770 174.883 176.600 0.088 0.000 0.910 79 E CA -0.979 55.402 56.400 -0.031 0.000 0.757 79 E CB 1.590 31.296 29.700 0.009 0.000 1.218 79 E HN -0.048 nan 8.360 nan 0.000 0.435 80 W N 1.776 123.037 121.300 -0.065 0.000 3.137 80 W HA 0.457 5.141 4.660 0.040 0.000 0.324 80 W C -0.282 176.189 176.519 -0.079 0.000 1.253 80 W CA -0.422 56.855 57.345 -0.113 0.000 1.183 80 W CB 0.286 29.620 29.460 -0.210 0.000 1.424 80 W HN 0.297 nan 8.180 nan 0.000 0.566 81 S N -0.338 115.513 115.700 0.251 0.000 2.505 81 S HA 0.386 4.882 4.470 0.043 0.000 0.216 81 S C -0.223 174.630 174.600 0.423 0.000 1.018 81 S CA 0.697 59.048 58.200 0.252 0.000 0.911 81 S CB -0.394 62.967 63.200 0.270 0.000 0.818 81 S HN 0.991 nan 8.310 nan 0.000 0.497 82 Y N -1.522 118.897 120.300 0.198 0.000 2.779 82 Y HA 0.711 5.286 4.550 0.042 0.000 0.340 82 Y C -1.878 173.984 175.900 -0.062 0.000 1.252 82 Y CA -1.798 56.352 58.100 0.082 0.000 1.072 82 Y CB 0.550 39.026 38.460 0.027 0.000 1.343 82 Y HN -0.038 nan 8.280 nan 0.000 0.450 83 I N 2.327 122.807 120.570 -0.149 0.000 2.509 83 I HA 0.574 4.770 4.170 0.043 0.000 0.293 83 I C -1.105 174.841 176.117 -0.285 0.000 1.020 83 I CA -1.329 59.721 61.300 -0.417 0.000 1.088 83 I CB 2.135 39.893 38.000 -0.404 0.000 1.267 83 I HN 0.473 nan 8.210 nan 0.000 0.430 84 V N 5.746 125.432 119.914 -0.381 0.000 2.459 84 V HA 0.453 4.599 4.120 0.043 0.000 0.295 84 V C -0.204 175.740 176.094 -0.250 0.000 1.029 84 V CA -0.454 61.701 62.300 -0.242 0.000 0.874 84 V CB 1.675 33.355 31.823 -0.237 0.000 0.985 84 V HN 0.727 nan 8.190 nan 0.000 0.438 85 E N 2.428 122.520 120.200 -0.180 0.000 2.392 85 E HA 0.492 4.868 4.350 0.043 0.000 0.269 85 E C -0.979 175.552 176.600 -0.116 0.000 0.924 85 E CA -1.075 55.226 56.400 -0.165 0.000 0.784 85 E CB 2.599 32.206 29.700 -0.154 0.000 1.292 85 E HN 0.530 nan 8.360 nan 0.000 0.447 86 K N 1.043 121.383 120.400 -0.100 0.000 2.276 86 K HA -0.029 4.316 4.320 0.043 0.000 0.259 86 K C 0.840 177.406 176.600 -0.057 0.000 1.001 86 K CA 0.114 56.359 56.287 -0.070 0.000 0.927 86 K CB 0.572 33.036 32.500 -0.059 0.000 0.969 86 K HN 0.469 nan 8.250 nan 0.000 0.490 87 E N 1.522 121.698 120.200 -0.040 0.000 2.070 87 E HA -0.195 4.181 4.350 0.043 0.000 0.197 87 E C -0.262 176.327 176.600 -0.019 0.000 1.004 87 E CA 1.565 57.949 56.400 -0.026 0.000 0.805 87 E CB 0.199 29.891 29.700 -0.013 0.000 0.744 87 E HN 0.393 nan 8.360 nan 0.000 0.451 88 N N 1.337 120.026 118.700 -0.017 0.000 2.682 88 N HA 0.238 5.004 4.740 0.043 0.000 0.252 88 N C -2.688 172.815 175.510 -0.012 0.000 1.081 88 N CA -1.183 51.862 53.050 -0.007 0.000 0.844 88 N CB 1.562 40.049 38.487 0.000 0.000 1.167 88 N HN 0.049 nan 8.380 nan 0.000 0.523 89 P HA 0.099 nan 4.420 nan 0.000 0.268 89 P C 1.149 178.446 177.300 -0.005 0.000 1.205 89 P CA -0.364 62.723 63.100 -0.021 0.000 0.771 89 P CB 1.496 33.180 31.700 -0.027 0.000 0.858 90 V N 2.084 121.994 119.914 -0.007 0.000 2.591 90 V HA -0.088 4.058 4.120 0.043 0.000 0.249 90 V C 0.504 176.606 176.094 0.013 0.000 1.053 90 V CA 1.393 63.694 62.300 0.003 0.000 1.068 90 V CB -0.950 30.872 31.823 -0.002 0.000 0.689 90 V HN 0.595 nan 8.190 nan 0.000 0.462 91 N N -0.074 118.633 118.700 0.012 0.000 2.469 91 N HA 0.554 5.320 4.740 0.043 0.000 0.253 91 N C 0.251 175.788 175.510 0.044 0.000 0.970 91 N CA 0.307 53.374 53.050 0.029 0.000 0.940 91 N CB 1.796 40.299 38.487 0.027 0.000 1.128 91 N HN 0.226 nan 8.380 nan 0.000 0.503 92 G N 1.197 110.036 108.800 0.065 0.000 3.324 92 G HA2 0.265 4.251 3.960 0.043 0.000 0.188 92 G HA3 0.265 4.251 3.960 0.043 0.000 0.188 92 G C -0.677 174.311 174.900 0.146 0.000 1.384 92 G CA -0.549 44.593 45.100 0.071 0.000 0.841 92 G HN 0.347 nan 8.290 nan 0.000 0.758 93 L N 2.887 124.204 121.223 0.156 0.000 2.401 93 L HA 0.158 4.524 4.340 0.043 0.000 0.283 93 L C 1.800 178.826 176.870 0.260 0.000 1.151 93 L CA -0.842 54.187 54.840 0.315 0.000 0.942 93 L CB 0.360 42.584 42.059 0.275 0.000 1.283 93 L HN 0.674 nan 8.230 nan 0.000 0.442 94 C N 1.063 120.482 119.300 0.199 0.000 2.446 94 C HA -0.143 4.343 4.460 0.043 0.000 0.277 94 C C 1.270 176.283 174.990 0.039 0.000 1.275 94 C CA -0.248 58.793 59.018 0.038 0.000 1.727 94 C CB -0.915 26.788 27.740 -0.062 0.000 2.010 94 C HN 0.600 nan 8.230 nan 0.000 0.486 95 Y N 4.978 125.235 120.300 -0.072 0.000 2.402 95 Y HA 0.415 4.990 4.550 0.042 0.000 0.333 95 Y C -2.009 174.023 175.900 0.219 0.000 1.076 95 Y CA -2.414 55.736 58.100 0.083 0.000 1.299 95 Y CB 0.493 39.009 38.460 0.093 0.000 1.197 95 Y HN 0.226 nan 8.280 nan 0.000 0.517 96 P HA 0.418 nan 4.420 nan 0.000 0.274 96 P C -0.124 177.308 177.300 0.220 0.000 1.237 96 P CA 0.291 63.432 63.100 0.068 0.000 0.793 96 P CB 1.704 33.367 31.700 -0.062 0.000 0.977 97 G N 0.057 108.972 108.800 0.192 0.000 2.564 97 G HA2 0.451 4.437 3.960 0.043 0.000 0.139 97 G HA3 0.451 4.437 3.960 0.043 0.000 0.139 97 G C -1.242 173.747 174.900 0.148 0.000 1.147 97 G CA 0.186 45.396 45.100 0.184 0.000 1.031 97 G HN 0.850 nan 8.290 nan 0.000 0.482 98 S N -1.467 114.315 115.700 0.137 0.000 2.615 98 S HA 0.780 5.276 4.470 0.043 0.000 0.269 98 S C -1.981 172.698 174.600 0.131 0.000 1.161 98 S CA -0.695 57.579 58.200 0.123 0.000 0.817 98 S CB 2.276 65.536 63.200 0.100 0.000 1.131 98 S HN 1.255 nan 8.310 nan 0.000 0.467 99 F N 1.968 121.913 119.950 -0.009 0.000 2.507 99 F HA 0.511 5.060 4.527 0.037 0.000 0.328 99 F C -0.125 175.746 175.800 0.118 0.000 1.136 99 F CA -0.629 57.381 58.000 0.017 0.000 0.930 99 F CB 1.638 40.491 39.000 -0.245 0.000 1.166 99 F HN 0.599 nan 8.300 nan 0.000 0.436 100 N N 4.357 123.201 118.700 0.241 0.000 2.492 100 N HA 0.024 4.790 4.740 0.043 0.000 0.260 100 N C -0.256 175.518 175.510 0.439 0.000 1.215 100 N CA 0.472 53.667 53.050 0.242 0.000 0.923 100 N CB 0.407 38.938 38.487 0.073 0.000 1.092 100 N HN 0.600 nan 8.380 nan 0.000 0.448 101 D N 0.748 121.362 120.400 0.357 0.000 2.702 101 D HA -0.264 4.402 4.640 0.043 0.000 0.233 101 D C 0.790 177.445 176.300 0.592 0.000 1.164 101 D CA 0.531 54.794 54.000 0.438 0.000 0.638 101 D CB -0.867 40.181 40.800 0.412 0.000 1.041 101 D HN 0.591 nan 8.370 nan 0.000 0.422 102 Y N 0.779 121.261 120.300 0.302 0.000 2.181 102 Y HA -0.190 4.383 4.550 0.038 0.000 0.288 102 Y C 1.956 177.840 175.900 -0.026 0.000 1.146 102 Y CA 2.110 60.257 58.100 0.078 0.000 1.164 102 Y CB 0.097 38.581 38.460 0.042 0.000 0.982 102 Y HN 0.006 nan 8.280 nan 0.000 0.515 103 E N 0.116 120.298 120.200 -0.030 0.000 2.106 103 E HA -0.152 4.224 4.350 0.043 0.000 0.192 103 E C 2.106 178.655 176.600 -0.085 0.000 0.984 103 E CA 1.360 57.652 56.400 -0.180 0.000 0.806 103 E CB -0.245 29.397 29.700 -0.096 0.000 0.750 103 E HN 0.415 nan 8.360 nan 0.000 0.458 104 E N 0.289 120.541 120.200 0.087 0.000 2.085 104 E HA -0.179 4.197 4.350 0.043 0.000 0.194 104 E C 2.118 178.758 176.600 0.067 0.000 0.994 104 E CA 0.699 57.202 56.400 0.171 0.000 0.801 104 E CB -0.317 29.604 29.700 0.368 0.000 0.743 104 E HN 0.195 nan 8.360 nan 0.000 0.453 105 L N 1.735 122.878 121.223 -0.134 0.000 2.046 105 L HA -0.156 4.210 4.340 0.043 0.000 0.208 105 L C 1.976 178.586 176.870 -0.434 0.000 1.077 105 L CA 1.831 56.271 54.840 -0.666 0.000 0.747 105 L CB -0.292 41.113 42.059 -1.090 0.000 0.896 105 L HN -0.069 nan 8.230 nan 0.000 0.432 106 K N -1.304 118.847 120.400 -0.415 0.000 2.063 106 K HA -0.242 4.104 4.320 0.043 0.000 0.208 106 K C 2.226 178.705 176.600 -0.202 0.000 1.048 106 K CA 1.554 57.617 56.287 -0.374 0.000 0.928 106 K CB -0.527 31.667 32.500 -0.510 0.000 0.713 106 K HN 0.567 nan 8.250 nan 0.000 0.442 107 H N 1.115 120.062 119.070 -0.205 0.000 2.395 107 H HA -0.064 4.524 4.556 0.053 0.000 0.299 107 H C 2.157 177.445 175.328 -0.067 0.000 1.070 107 H CA 1.052 57.030 56.048 -0.117 0.000 1.356 107 H CB 0.097 29.809 29.762 -0.083 0.000 1.401 107 H HN 0.093 nan 8.280 nan 0.000 0.524 108 L N 2.099 123.300 121.223 -0.036 0.000 2.042 108 L HA -0.150 4.216 4.340 0.043 0.000 0.210 108 L C 2.117 178.933 176.870 -0.090 0.000 1.076 108 L CA 1.912 56.728 54.840 -0.039 0.000 0.749 108 L CB -0.543 41.493 42.059 -0.038 0.000 0.893 108 L HN 0.457 nan 8.230 nan 0.000 0.432 109 I N -5.139 115.375 120.570 -0.093 0.000 3.891 109 I HA 0.145 4.341 4.170 0.043 0.000 0.331 109 I C 1.593 177.783 176.117 0.121 0.000 1.406 109 I CA 0.211 61.513 61.300 0.003 0.000 1.139 109 I CB -0.455 37.564 38.000 0.033 0.000 1.056 109 I HN -0.020 nan 8.210 nan 0.000 0.399 110 T N 0.084 114.630 114.554 -0.012 0.000 2.867 110 T HA -0.031 4.345 4.350 0.043 0.000 0.268 110 T C 0.834 175.646 174.700 0.185 0.000 1.057 110 T CA 1.451 63.574 62.100 0.038 0.000 1.136 110 T CB -0.015 68.769 68.868 -0.140 0.000 0.874 110 T HN 0.465 nan 8.240 nan 0.000 0.466 111 S N 0.347 116.050 115.700 0.006 0.000 2.619 111 S HA 0.608 5.104 4.470 0.043 0.000 0.280 111 S C -1.189 173.218 174.600 -0.322 0.000 1.150 111 S CA -0.771 57.361 58.200 -0.113 0.000 0.978 111 S CB 1.370 64.522 63.200 -0.080 0.000 1.041 111 S HN 0.318 nan 8.310 nan 0.000 0.485 112 V N 2.422 121.956 119.914 -0.633 0.000 2.925 112 V HA 0.731 4.877 4.120 0.043 0.000 0.311 112 V C 0.664 176.505 176.094 -0.421 0.000 1.104 112 V CA -0.194 61.774 62.300 -0.554 0.000 0.954 112 V CB 1.215 32.544 31.823 -0.823 0.000 1.022 112 V HN 0.882 nan 8.190 nan 0.000 0.427 113 T N -1.720 112.707 114.554 -0.212 0.000 3.057 113 T HA 0.279 4.655 4.350 0.043 0.000 0.254 113 T C 0.496 175.194 174.700 -0.003 0.000 1.094 113 T CA 1.079 63.114 62.100 -0.108 0.000 1.088 113 T CB -0.400 68.432 68.868 -0.060 0.000 0.934 113 T HN 1.099 nan 8.240 nan 0.000 0.497 114 H N -1.196 117.788 119.070 -0.143 0.000 3.112 114 H HA 0.493 5.075 4.556 0.043 0.000 0.347 114 H C -2.387 172.953 175.328 0.020 0.000 1.188 114 H CA -0.928 55.084 56.048 -0.059 0.000 1.240 114 H CB 1.970 31.715 29.762 -0.028 0.000 1.920 114 H HN 0.174 nan 8.280 nan 0.000 0.535 115 F N 3.398 122.902 119.950 -0.743 0.000 2.651 115 F HA 0.288 4.840 4.527 0.041 0.000 0.329 115 F C -1.616 173.960 175.800 -0.373 0.000 1.186 115 F CA -0.306 57.439 58.000 -0.426 0.000 1.046 115 F CB 1.625 40.483 39.000 -0.237 0.000 1.296 115 F HN 0.619 nan 8.300 nan 0.000 0.497 116 E N 5.890 125.773 120.200 -0.528 0.000 2.313 116 E HA 0.203 4.579 4.350 0.043 0.000 0.280 116 E C -1.668 174.804 176.600 -0.214 0.000 0.898 116 E CA -0.817 55.438 56.400 -0.241 0.000 0.803 116 E CB 1.641 31.239 29.700 -0.171 0.000 1.286 116 E HN 0.666 nan 8.360 nan 0.000 0.401 117 K N 3.048 123.393 120.400 -0.092 0.000 2.368 117 K HA 0.308 4.654 4.320 0.043 0.000 0.282 117 K C -1.092 175.417 176.600 -0.151 0.000 1.035 117 K CA -0.221 55.932 56.287 -0.223 0.000 0.973 117 K CB 0.885 33.264 32.500 -0.201 0.000 0.957 117 K HN 0.225 nan 8.250 nan 0.000 0.474 118 V N 4.665 124.470 119.914 -0.181 0.000 2.656 118 V HA 0.210 4.356 4.120 0.043 0.000 0.307 118 V C -0.519 175.552 176.094 -0.039 0.000 1.051 118 V CA -0.979 61.282 62.300 -0.066 0.000 0.893 118 V CB 1.774 33.539 31.823 -0.097 0.000 0.999 118 V HN 0.742 nan 8.190 nan 0.000 0.426 119 K N 4.054 124.426 120.400 -0.047 0.000 2.315 119 K HA 0.297 4.643 4.320 0.043 0.000 0.291 119 K C 0.842 177.232 176.600 -0.351 0.000 1.074 119 K CA -0.065 56.007 56.287 -0.359 0.000 0.936 119 K CB 0.345 32.650 32.500 -0.325 0.000 1.049 119 K HN 0.773 nan 8.250 nan 0.000 0.471 120 I N 1.532 121.818 120.570 -0.473 0.000 3.939 120 I HA 0.153 4.348 4.170 0.043 0.000 0.313 120 I C -0.076 175.787 176.117 -0.422 0.000 1.274 120 I CA -0.094 60.833 61.300 -0.621 0.000 1.301 120 I CB 0.415 37.726 38.000 -1.147 0.000 1.105 120 I HN 0.343 nan 8.210 nan 0.000 0.427 121 L N 3.225 124.234 121.223 -0.358 0.000 2.475 121 L HA 0.527 4.893 4.340 0.043 0.000 0.253 121 L C -2.597 174.103 176.870 -0.283 0.000 1.483 121 L CA -1.549 53.122 54.840 -0.283 0.000 0.869 121 L CB 1.141 43.067 42.059 -0.222 0.000 1.086 121 L HN -0.125 nan 8.230 nan 0.000 0.514 122 P HA -0.038 nan 4.420 nan 0.000 0.261 122 P C 0.634 177.842 177.300 -0.153 0.000 1.173 122 P CA 0.099 63.073 63.100 -0.211 0.000 0.760 122 P CB 0.519 32.123 31.700 -0.160 0.000 0.783 123 R N 3.398 123.873 120.500 -0.040 0.000 2.148 123 R HA -0.158 4.208 4.340 0.043 0.000 0.227 123 R C 0.863 177.249 176.300 0.143 0.000 1.103 123 R CA 1.861 58.051 56.100 0.149 0.000 0.983 123 R CB -0.880 29.528 30.300 0.181 0.000 0.874 123 R HN 0.338 nan 8.270 nan 0.000 0.451 124 D N 0.817 121.240 120.400 0.038 0.000 2.309 124 D HA -0.200 4.466 4.640 0.043 0.000 0.212 124 D C 1.357 177.657 176.300 0.001 0.000 0.968 124 D CA 1.056 55.075 54.000 0.031 0.000 0.882 124 D CB -0.223 40.579 40.800 0.003 0.000 0.918 124 D HN 0.455 nan 8.370 nan 0.000 0.503 125 Q N -1.085 118.660 119.800 -0.092 0.000 2.403 125 Q HA 0.074 4.440 4.340 0.043 0.000 0.203 125 Q C -0.154 175.736 176.000 -0.182 0.000 0.932 125 Q CA -0.148 55.560 55.803 -0.159 0.000 0.945 125 Q CB -0.013 28.581 28.738 -0.240 0.000 1.045 125 Q HN 0.471 nan 8.270 nan 0.000 0.511 126 W N 1.695 122.989 121.300 -0.010 0.000 1.371 126 W HA 0.035 4.720 4.660 0.042 0.000 0.482 126 W C 1.247 177.787 176.519 0.036 0.000 0.640 126 W CA 0.050 57.406 57.345 0.018 0.000 2.164 126 W CB -0.031 29.428 29.460 -0.002 0.000 1.613 126 W HN 0.130 nan 8.180 nan 0.000 0.212 127 T N -2.882 111.778 114.554 0.176 0.000 3.035 127 T HA -0.190 4.186 4.350 0.043 0.000 0.268 127 T C 1.233 175.962 174.700 0.048 0.000 1.109 127 T CA 0.977 63.129 62.100 0.086 0.000 1.119 127 T CB 0.092 68.978 68.868 0.031 0.000 0.900 127 T HN 0.385 nan 8.240 nan 0.000 0.503 128 Q N 0.234 120.069 119.800 0.059 0.000 2.204 128 Q HA 0.251 4.617 4.340 0.043 0.000 0.209 128 Q C -0.705 174.962 176.000 -0.554 0.000 0.861 128 Q CA -0.074 55.614 55.803 -0.192 0.000 0.971 128 Q CB 0.333 28.937 28.738 -0.223 0.000 1.095 128 Q HN 0.715 nan 8.270 nan 0.000 0.486 129 H N -2.034 116.996 119.070 -0.067 0.000 3.016 129 H HA 0.302 4.884 4.556 0.044 0.000 0.362 129 H C -0.768 174.499 175.328 -0.101 0.000 1.233 129 H CA -0.622 55.324 56.048 -0.171 0.000 1.124 129 H CB 1.635 31.200 29.762 -0.328 0.000 1.850 129 H HN -0.137 nan 8.280 nan 0.000 0.549 130 T N 0.527 115.082 114.554 0.001 0.000 2.909 130 T HA 0.259 4.635 4.350 0.043 0.000 0.289 130 T C 0.594 175.269 174.700 -0.041 0.000 1.005 130 T CA -0.192 61.889 62.100 -0.031 0.000 1.084 130 T CB 0.967 69.788 68.868 -0.078 0.000 0.975 130 T HN 0.682 nan 8.240 nan 0.000 0.509 131 T N 0.550 115.088 114.554 -0.027 0.000 3.087 131 T HA 0.091 4.467 4.350 0.043 0.000 0.283 131 T C 1.786 176.488 174.700 0.003 0.000 0.956 131 T CA -0.001 62.099 62.100 -0.000 0.000 0.894 131 T CB 0.196 69.111 68.868 0.078 0.000 1.160 131 T HN 0.783 nan 8.240 nan 0.000 0.532 132 T N -0.971 113.558 114.554 -0.043 0.000 3.069 132 T HA 0.344 4.720 4.350 0.043 0.000 0.252 132 T C 1.252 175.889 174.700 -0.104 0.000 1.053 132 T CA -0.132 61.946 62.100 -0.036 0.000 0.964 132 T CB 0.168 69.014 68.868 -0.036 0.000 1.005 132 T HN 0.263 nan 8.240 nan 0.000 0.532 133 G N 0.066 108.731 108.800 -0.226 0.000 2.491 133 G HA2 0.504 4.490 3.960 0.043 0.000 0.238 133 G HA3 0.504 4.490 3.960 0.043 0.000 0.238 133 G C 0.116 174.809 174.900 -0.345 0.000 1.277 133 G CA -0.016 44.828 45.100 -0.427 0.000 0.851 133 G HN 0.656 nan 8.290 nan 0.000 0.573 134 G N -1.179 107.436 108.800 -0.309 0.000 2.827 134 G HA2 0.630 4.615 3.960 0.043 0.000 0.296 134 G HA3 0.630 4.615 3.960 0.043 0.000 0.296 134 G C -1.208 173.713 174.900 0.035 0.000 1.362 134 G CA 0.098 45.184 45.100 -0.023 0.000 0.809 134 G HN 1.099 nan 8.290 nan 0.000 0.522 135 S N -1.752 114.090 115.700 0.238 0.000 2.549 135 S HA 0.442 4.938 4.470 0.043 0.000 0.280 135 S C 0.923 175.632 174.600 0.183 0.000 1.109 135 S CA -0.502 57.867 58.200 0.282 0.000 0.905 135 S CB 2.080 65.627 63.200 0.578 0.000 1.081 135 S HN 0.696 nan 8.310 nan 0.000 0.477 136 R N 2.367 122.948 120.500 0.134 0.000 2.241 136 R HA 0.021 4.387 4.340 0.043 0.000 0.224 136 R C 1.979 178.330 176.300 0.086 0.000 1.101 136 R CA 1.627 57.779 56.100 0.087 0.000 0.995 136 R CB -0.510 29.826 30.300 0.059 0.000 0.870 136 R HN 0.720 nan 8.270 nan 0.000 0.463 137 A N -0.425 122.469 122.820 0.122 0.000 2.019 137 A HA -0.135 4.211 4.320 0.043 0.000 0.219 137 A C 1.546 179.161 177.584 0.052 0.000 1.164 137 A CA 1.280 53.361 52.037 0.073 0.000 0.644 137 A CB -0.223 18.812 19.000 0.060 0.000 0.805 137 A HN 0.511 nan 8.150 nan 0.000 0.449 138 C N 0.125 119.469 119.300 0.075 0.000 2.563 138 C HA 0.650 5.136 4.460 0.043 0.000 0.307 138 C C 1.238 176.247 174.990 0.031 0.000 1.371 138 C CA -1.021 58.001 59.018 0.007 0.000 1.772 138 C CB -1.919 25.796 27.740 -0.042 0.000 2.283 138 C HN 0.644 nan 8.230 nan 0.000 0.570 139 A N 0.835 123.679 122.820 0.040 0.000 2.540 139 A HA 0.439 4.785 4.320 0.043 0.000 0.239 139 A C -0.119 177.483 177.584 0.030 0.000 1.061 139 A CA 0.621 52.682 52.037 0.039 0.000 0.758 139 A CB 0.225 19.245 19.000 0.034 0.000 0.991 139 A HN 0.386 nan 8.150 nan 0.000 0.502 140 V N 4.717 124.651 119.914 0.032 0.000 2.376 140 V HA 0.293 4.439 4.120 0.043 0.000 0.287 140 V C 0.578 176.686 176.094 0.023 0.000 1.015 140 V CA -0.320 61.996 62.300 0.027 0.000 0.834 140 V CB 1.008 32.850 31.823 0.033 0.000 1.001 140 V HN 1.029 nan 8.190 nan 0.000 0.428 141 L N 4.982 126.216 121.223 0.019 0.000 3.677 141 L HA -0.168 4.198 4.340 0.043 0.000 0.464 141 L C -0.308 176.570 176.870 0.014 0.000 1.278 141 L CA 0.769 55.619 54.840 0.016 0.000 0.806 141 L CB -0.359 41.709 42.059 0.016 0.000 1.610 141 L HN 1.038 nan 8.230 nan 0.000 0.867 142 D N -0.948 119.460 120.400 0.014 0.000 2.943 142 D HA 0.274 4.940 4.640 0.043 0.000 0.347 142 D C 0.038 176.348 176.300 0.017 0.000 1.305 142 D CA -0.481 53.529 54.000 0.016 0.000 0.870 142 D CB 0.211 41.019 40.800 0.013 0.000 1.081 142 D HN 0.211 nan 8.370 nan 0.000 0.492 143 N N 1.384 120.096 118.700 0.019 0.000 2.509 143 N HA 0.310 5.076 4.740 0.043 0.000 0.287 143 N C -2.525 173.002 175.510 0.029 0.000 1.121 143 N CA -1.493 51.568 53.050 0.019 0.000 0.977 143 N CB 0.781 39.278 38.487 0.016 0.000 1.167 143 N HN 0.039 nan 8.380 nan 0.000 0.476 144 P HA -0.017 nan 4.420 nan 0.000 0.263 144 P C -0.174 177.165 177.300 0.064 0.000 1.175 144 P CA 0.644 63.771 63.100 0.046 0.000 0.761 144 P CB 0.618 32.329 31.700 0.019 0.000 0.794 145 S N 2.202 117.964 115.700 0.104 0.000 2.998 145 S HA 0.831 5.327 4.470 0.043 0.000 0.323 145 S C -1.699 173.065 174.600 0.272 0.000 1.141 145 S CA -0.394 57.892 58.200 0.143 0.000 0.873 145 S CB 0.535 63.795 63.200 0.099 0.000 1.315 145 S HN 0.242 nan 8.310 nan 0.000 0.637 146 F N 0.347 120.305 119.950 0.014 0.000 2.713 146 F HA 0.570 5.123 4.527 0.043 0.000 0.311 146 F C -1.640 174.152 175.800 -0.012 0.000 1.141 146 F CA -1.663 56.325 58.000 -0.020 0.000 0.939 146 F CB 0.661 39.742 39.000 0.135 0.000 1.325 146 F HN 0.531 nan 8.300 nan 0.000 0.453 147 F N 4.448 124.027 119.950 -0.620 0.000 2.512 147 F HA 0.053 4.607 4.527 0.046 0.000 0.406 147 F C 1.762 177.442 175.800 -0.201 0.000 0.990 147 F CA 0.591 58.298 58.000 -0.488 0.000 1.137 147 F CB 0.090 38.602 39.000 -0.812 0.000 0.960 147 F HN 0.373 nan 8.300 nan 0.000 0.533 148 R N 1.796 122.357 120.500 0.102 0.000 2.189 148 R HA -0.121 4.244 4.340 0.043 0.000 0.223 148 R C 1.088 177.484 176.300 0.160 0.000 1.092 148 R CA 0.968 57.145 56.100 0.127 0.000 0.989 148 R CB -0.107 30.241 30.300 0.081 0.000 0.876 148 R HN 0.543 nan 8.270 nan 0.000 0.457 149 N N -0.398 118.370 118.700 0.112 0.000 2.412 149 N HA 0.047 4.813 4.740 0.043 0.000 0.184 149 N C 0.206 175.857 175.510 0.235 0.000 1.101 149 N CA 0.709 53.880 53.050 0.203 0.000 0.881 149 N CB 0.365 38.889 38.487 0.061 0.000 0.969 149 N HN 0.076 nan 8.380 nan 0.000 0.459 150 M N 0.023 119.734 119.600 0.186 0.000 2.777 150 M HA 0.441 4.947 4.480 0.043 0.000 0.307 150 M C -0.380 176.141 176.300 0.368 0.000 1.228 150 M CA -0.985 54.448 55.300 0.221 0.000 0.871 150 M CB 1.748 34.441 32.600 0.155 0.000 1.721 150 M HN -0.428 nan 8.290 nan 0.000 0.487 151 V N 1.067 121.190 119.914 0.348 0.000 2.443 151 V HA 0.260 4.406 4.120 0.043 0.000 0.293 151 V C -1.254 174.998 176.094 0.263 0.000 1.021 151 V CA -0.710 61.762 62.300 0.287 0.000 0.848 151 V CB 1.934 33.835 31.823 0.130 0.000 0.998 151 V HN 0.844 nan 8.190 nan 0.000 0.424 152 W N 7.030 128.303 121.300 -0.046 0.000 2.507 152 W HA 0.474 5.162 4.660 0.047 0.000 0.334 152 W C -0.499 175.888 176.519 -0.220 0.000 1.165 152 W CA -1.416 55.750 57.345 -0.297 0.000 1.460 152 W CB 0.388 29.326 29.460 -0.870 0.000 1.404 152 W HN 0.454 nan 8.180 nan 0.000 0.435 153 L N 7.039 128.366 121.223 0.173 0.000 2.410 153 L HA 0.194 4.560 4.340 0.043 0.000 0.273 153 L C 1.216 178.249 176.870 0.272 0.000 1.144 153 L CA 0.367 55.197 54.840 -0.017 0.000 0.863 153 L CB 0.390 42.230 42.059 -0.366 0.000 1.140 153 L HN 0.381 nan 8.230 nan 0.000 0.463 154 T N -0.183 114.426 114.554 0.091 0.000 2.858 154 T HA 0.461 4.837 4.350 0.043 0.000 0.285 154 T C -0.423 174.378 174.700 0.169 0.000 1.052 154 T CA -1.227 60.955 62.100 0.136 0.000 1.009 154 T CB 1.511 70.221 68.868 -0.263 0.000 1.241 154 T HN 0.519 nan 8.240 nan 0.000 0.542 155 K N 0.414 120.927 120.400 0.188 0.000 2.319 155 K HA 0.297 4.643 4.320 0.043 0.000 0.265 155 K C -0.469 176.121 176.600 -0.018 0.000 1.000 155 K CA -0.711 55.663 56.287 0.146 0.000 0.943 155 K CB 0.610 33.196 32.500 0.142 0.000 0.950 155 K HN 0.680 nan 8.250 nan 0.000 0.485 156 K N 1.296 121.652 120.400 -0.074 0.000 2.293 156 K HA 0.227 4.572 4.320 0.043 0.000 0.267 156 K C 0.388 176.950 176.600 -0.064 0.000 1.010 156 K CA 0.272 56.506 56.287 -0.088 0.000 0.875 156 K CB 0.967 33.385 32.500 -0.136 0.000 1.106 156 K HN 0.902 nan 8.250 nan 0.000 0.450 157 G N 2.539 111.308 108.800 -0.052 0.000 2.665 157 G HA2 -0.414 3.572 3.960 0.043 0.000 0.326 157 G HA3 -0.414 3.572 3.960 0.043 0.000 0.326 157 G C 0.562 175.445 174.900 -0.028 0.000 1.231 157 G CA 0.824 45.901 45.100 -0.039 0.000 0.992 157 G HN 0.840 nan 8.290 nan 0.000 0.549 158 S N 0.337 116.027 115.700 -0.017 0.000 2.557 158 S HA 0.358 4.854 4.470 0.043 0.000 0.223 158 S C 0.396 175.008 174.600 0.020 0.000 0.969 158 S CA 0.578 58.777 58.200 -0.001 0.000 0.927 158 S CB 0.066 63.265 63.200 -0.002 0.000 0.806 158 S HN 0.720 nan 8.310 nan 0.000 0.489 159 N N 0.865 119.573 118.700 0.013 0.000 2.362 159 N HA 0.418 5.184 4.740 0.043 0.000 0.298 159 N C -1.747 173.801 175.510 0.065 0.000 1.048 159 N CA -0.655 52.413 53.050 0.031 0.000 0.858 159 N CB 1.270 39.746 38.487 -0.017 0.000 1.218 159 N HN 0.337 nan 8.380 nan 0.000 0.488 160 Y N 2.833 123.135 120.300 0.003 0.000 2.686 160 Y HA 0.408 4.984 4.550 0.043 0.000 0.331 160 Y C -2.534 173.406 175.900 0.067 0.000 0.996 160 Y CA -2.199 55.935 58.100 0.056 0.000 1.293 160 Y CB 0.815 39.366 38.460 0.152 0.000 1.092 160 Y HN 0.507 nan 8.280 nan 0.000 0.524 161 P HA 0.093 nan 4.420 nan 0.000 0.275 161 P C -0.158 177.322 177.300 0.300 0.000 1.266 161 P CA -0.378 62.790 63.100 0.114 0.000 0.793 161 P CB 1.195 32.875 31.700 -0.034 0.000 1.074 162 I N 0.182 120.889 120.570 0.229 0.000 2.741 162 I HA 0.076 4.272 4.170 0.043 0.000 0.288 162 I C 0.003 176.279 176.117 0.265 0.000 1.192 162 I CA 0.176 61.612 61.300 0.227 0.000 1.426 162 I CB -0.031 38.067 38.000 0.163 0.000 1.367 162 I HN 0.291 nan 8.210 nan 0.000 0.563 163 A N 8.435 131.373 122.820 0.197 0.000 2.252 163 A HA 0.490 4.836 4.320 0.043 0.000 0.309 163 A C -0.313 177.417 177.584 0.243 0.000 1.285 163 A CA -0.522 51.594 52.037 0.131 0.000 0.900 163 A CB 0.413 19.181 19.000 -0.386 0.000 1.157 163 A HN 0.745 nan 8.150 nan 0.000 0.536 164 K N 2.955 123.544 120.400 0.316 0.000 2.615 164 K HA 0.563 4.909 4.320 0.043 0.000 0.249 164 K C -1.066 175.639 176.600 0.175 0.000 0.977 164 K CA -0.404 56.029 56.287 0.243 0.000 0.833 164 K CB 1.189 33.786 32.500 0.163 0.000 1.208 164 K HN 0.856 nan 8.250 nan 0.000 0.443 165 R N 1.246 121.854 120.500 0.180 0.000 2.707 165 R HA 0.450 4.816 4.340 0.043 0.000 0.272 165 R C -1.343 175.048 176.300 0.152 0.000 1.011 165 R CA -0.829 55.291 56.100 0.034 0.000 0.893 165 R CB 2.302 32.427 30.300 -0.292 0.000 1.233 165 R HN 0.823 nan 8.270 nan 0.000 0.464 166 S N 0.298 116.054 115.700 0.094 0.000 2.661 166 S HA 0.639 5.134 4.470 0.043 0.000 0.285 166 S C -1.622 173.079 174.600 0.168 0.000 1.138 166 S CA -0.867 57.408 58.200 0.124 0.000 0.855 166 S CB 2.026 65.250 63.200 0.040 0.000 1.136 166 S HN 0.624 nan 8.310 nan 0.000 0.484 167 Y N 1.288 121.603 120.300 0.025 0.000 2.441 167 Y HA 0.552 5.127 4.550 0.042 0.000 0.334 167 Y C -1.417 174.488 175.900 0.009 0.000 1.061 167 Y CA -0.741 57.369 58.100 0.015 0.000 1.032 167 Y CB 1.611 40.097 38.460 0.043 0.000 1.266 167 Y HN 0.869 nan 8.280 nan 0.000 0.441 168 N N 4.759 122.970 118.700 -0.815 0.000 2.426 168 N HA 0.093 4.859 4.740 0.043 0.000 0.257 168 N C -0.979 173.931 175.510 -1.001 0.000 1.002 168 N CA -0.166 52.511 53.050 -0.621 0.000 0.942 168 N CB 0.765 39.075 38.487 -0.293 0.000 1.112 168 N HN 0.795 nan 8.380 nan 0.000 0.499 169 N N 2.564 120.928 118.700 -0.559 0.000 2.543 169 N HA -0.052 4.714 4.740 0.043 0.000 0.289 169 N C 0.276 175.533 175.510 -0.423 0.000 1.223 169 N CA 0.155 52.995 53.050 -0.350 0.000 1.080 169 N CB -0.211 38.201 38.487 -0.126 0.000 1.450 169 N HN 0.507 nan 8.380 nan 0.000 0.501 170 T N -1.463 112.873 114.554 -0.363 0.000 3.273 170 T HA 0.035 4.411 4.350 0.043 0.000 0.254 170 T C 1.441 175.919 174.700 -0.370 0.000 1.002 170 T CA 0.030 61.882 62.100 -0.414 0.000 0.913 170 T CB -0.412 68.451 68.868 -0.008 0.000 1.056 170 T HN 0.264 nan 8.240 nan 0.000 0.576 171 S N 0.372 115.886 115.700 -0.311 0.000 2.470 171 S HA 0.370 4.866 4.470 0.043 0.000 0.225 171 S C 2.102 176.589 174.600 -0.189 0.000 1.006 171 S CA 0.558 58.666 58.200 -0.153 0.000 0.934 171 S CB -0.627 62.539 63.200 -0.056 0.000 0.778 171 S HN 1.237 nan 8.310 nan 0.000 0.517 172 G N 0.200 108.784 108.800 -0.360 0.000 2.194 172 G HA2 -0.183 3.802 3.960 0.043 0.000 0.236 172 G HA3 -0.183 3.802 3.960 0.043 0.000 0.236 172 G C -0.190 174.615 174.900 -0.159 0.000 0.987 172 G CA 0.165 45.122 45.100 -0.238 0.000 0.635 172 G HN 0.620 nan 8.290 nan 0.000 0.520 173 E N -0.218 119.895 120.200 -0.144 0.000 2.416 173 E HA 0.482 4.858 4.350 0.043 0.000 0.273 173 E C -0.269 176.294 176.600 -0.062 0.000 0.935 173 E CA -0.928 55.434 56.400 -0.064 0.000 0.784 173 E CB 1.196 30.904 29.700 0.013 0.000 1.301 173 E HN 0.347 nan 8.360 nan 0.000 0.454 174 Q N 1.013 120.806 119.800 -0.012 0.000 2.386 174 Q HA 0.149 4.515 4.340 0.043 0.000 0.282 174 Q C -0.521 175.509 176.000 0.049 0.000 1.050 174 Q CA 0.737 56.556 55.803 0.027 0.000 0.918 174 Q CB 0.675 29.453 28.738 0.067 0.000 1.266 174 Q HN 0.340 nan 8.270 nan 0.000 0.423 175 M N 2.991 122.644 119.600 0.087 0.000 2.197 175 M HA 0.290 4.796 4.480 0.043 0.000 0.301 175 M C -1.628 174.788 176.300 0.193 0.000 0.987 175 M CA -1.104 54.260 55.300 0.106 0.000 0.921 175 M CB 1.192 33.852 32.600 0.101 0.000 1.569 175 M HN 0.586 nan 8.290 nan 0.000 0.431 176 L N 6.764 128.124 121.223 0.230 0.000 2.410 176 L HA 0.481 4.847 4.340 0.043 0.000 0.273 176 L C -1.399 175.700 176.870 0.382 0.000 1.144 176 L CA 0.649 55.698 54.840 0.348 0.000 0.863 176 L CB 0.228 42.492 42.059 0.341 0.000 1.140 176 L HN 0.627 nan 8.230 nan 0.000 0.463 177 I N 6.379 127.216 120.570 0.446 0.000 2.533 177 I HA 0.411 4.607 4.170 0.043 0.000 0.290 177 I C -0.650 175.824 176.117 0.594 0.000 1.056 177 I CA -0.553 61.023 61.300 0.460 0.000 1.057 177 I CB 1.949 40.208 38.000 0.431 0.000 1.240 177 I HN 0.510 nan 8.210 nan 0.000 0.423 178 I N 4.793 125.671 120.570 0.515 0.000 2.530 178 I HA 0.512 4.708 4.170 0.043 0.000 0.297 178 I C -1.108 175.305 176.117 0.493 0.000 1.011 178 I CA -0.480 61.071 61.300 0.418 0.000 1.107 178 I CB 1.958 40.128 38.000 0.284 0.000 1.285 178 I HN 0.678 nan 8.210 nan 0.000 0.436 179 W N 3.773 125.237 121.300 0.273 0.000 3.042 179 W HA 0.898 5.583 4.660 0.043 0.000 0.342 179 W C -0.923 175.694 176.519 0.164 0.000 1.240 179 W CA -0.916 56.564 57.345 0.225 0.000 1.166 179 W CB 0.904 30.543 29.460 0.299 0.000 1.469 179 W HN 0.602 nan 8.180 nan 0.000 0.579 180 G N 0.690 109.548 108.800 0.097 0.000 2.694 180 G HA2 0.695 4.681 3.960 0.043 0.000 0.290 180 G HA3 0.695 4.681 3.960 0.043 0.000 0.290 180 G C -2.374 172.367 174.900 -0.265 0.000 1.386 180 G CA -1.157 43.658 45.100 -0.475 0.000 0.872 180 G HN 1.013 nan 8.290 nan 0.000 0.475 181 I N -0.457 119.851 120.570 -0.438 0.000 2.608 181 I HA 0.547 4.743 4.170 0.043 0.000 0.295 181 I C -1.218 174.578 176.117 -0.534 0.000 1.049 181 I CA -1.119 59.950 61.300 -0.386 0.000 1.063 181 I CB 2.324 40.135 38.000 -0.317 0.000 1.248 181 I HN 0.618 nan 8.210 nan 0.000 0.424 182 H N 6.209 124.965 119.070 -0.524 0.000 2.552 182 H HA 0.423 5.005 4.556 0.043 0.000 0.311 182 H C -1.130 173.992 175.328 -0.343 0.000 1.071 182 H CA -0.174 55.638 56.048 -0.393 0.000 1.307 182 H CB 0.498 30.147 29.762 -0.189 0.000 1.416 182 H HN 0.399 nan 8.280 nan 0.000 0.464 183 H N 7.186 126.100 119.070 -0.261 0.000 2.724 183 H HA 0.237 4.818 4.556 0.042 0.000 0.278 183 H C -2.314 172.806 175.328 -0.346 0.000 1.159 183 H CA -2.220 53.680 56.048 -0.247 0.000 1.254 183 H CB 0.483 30.191 29.762 -0.090 0.000 1.412 183 H HN 0.574 nan 8.280 nan 0.000 0.488 184 P HA -0.005 nan 4.420 nan 0.000 0.272 184 P C 1.070 178.383 177.300 0.022 0.000 1.240 184 P CA -0.119 62.880 63.100 -0.168 0.000 0.791 184 P CB 1.199 32.882 31.700 -0.028 0.000 0.978 185 N N 0.506 119.260 118.700 0.090 0.000 2.300 185 N HA -0.097 4.669 4.740 0.043 0.000 0.179 185 N C -0.302 175.242 175.510 0.057 0.000 1.016 185 N CA 1.023 54.121 53.050 0.080 0.000 0.876 185 N CB 0.031 38.577 38.487 0.098 0.000 0.979 185 N HN 0.514 nan 8.380 nan 0.000 0.432 186 D N -3.217 117.220 120.400 0.060 0.000 2.665 186 D HA 0.220 4.886 4.640 0.043 0.000 0.287 186 D C -0.388 175.940 176.300 0.047 0.000 1.266 186 D CA -0.690 53.337 54.000 0.046 0.000 0.830 186 D CB 0.255 41.080 40.800 0.041 0.000 1.356 186 D HN -0.296 nan 8.370 nan 0.000 0.437 187 D N -0.156 120.266 120.400 0.037 0.000 2.117 187 D HA -0.088 4.578 4.640 0.043 0.000 0.197 187 D C 2.112 178.433 176.300 0.035 0.000 0.987 187 D CA 1.979 56.001 54.000 0.036 0.000 0.829 187 D CB -0.533 40.284 40.800 0.027 0.000 0.961 187 D HN 0.508 nan 8.370 nan 0.000 0.460 188 A N 0.988 123.825 122.820 0.028 0.000 1.917 188 A HA -0.264 4.082 4.320 0.043 0.000 0.219 188 A C 2.128 179.721 177.584 0.015 0.000 1.182 188 A CA 1.934 53.982 52.037 0.018 0.000 0.633 188 A CB -0.646 18.362 19.000 0.014 0.000 0.819 188 A HN 0.270 nan 8.150 nan 0.000 0.448 189 E N -0.990 119.232 120.200 0.036 0.000 2.051 189 E HA -0.300 4.076 4.350 0.043 0.000 0.192 189 E C 2.243 178.862 176.600 0.032 0.000 0.991 189 E CA 1.548 57.975 56.400 0.045 0.000 0.799 189 E CB -0.138 29.629 29.700 0.113 0.000 0.748 189 E HN 0.644 nan 8.360 nan 0.000 0.449 190 Q N 0.946 120.797 119.800 0.085 0.000 2.096 190 Q HA -0.188 4.178 4.340 0.043 0.000 0.204 190 Q C 1.972 178.027 176.000 0.091 0.000 0.982 190 Q CA 1.969 57.870 55.803 0.163 0.000 0.850 190 Q CB -0.070 28.747 28.738 0.132 0.000 0.901 190 Q HN 0.176 nan 8.270 nan 0.000 0.422 191 R N -1.096 119.425 120.500 0.035 0.000 2.075 191 R HA 0.005 4.371 4.340 0.043 0.000 0.226 191 R C 2.415 178.692 176.300 -0.038 0.000 1.114 191 R CA 1.541 57.648 56.100 0.013 0.000 0.972 191 R CB -0.404 29.904 30.300 0.014 0.000 0.869 191 R HN 0.267 nan 8.270 nan 0.000 0.437 192 T N 1.759 116.272 114.554 -0.068 0.000 2.684 192 T HA -0.122 4.254 4.350 0.043 0.000 0.267 192 T C 1.848 176.425 174.700 -0.204 0.000 1.036 192 T CA 1.237 63.270 62.100 -0.112 0.000 1.148 192 T CB -0.122 68.680 68.868 -0.110 0.000 0.863 192 T HN 0.122 nan 8.240 nan 0.000 0.436 193 L N -1.223 119.789 121.223 -0.352 0.000 2.095 193 L HA 0.032 4.398 4.340 0.043 0.000 0.204 193 L C 1.735 178.253 176.870 -0.586 0.000 1.080 193 L CA 1.248 55.681 54.840 -0.677 0.000 0.759 193 L CB -0.178 41.124 42.059 -1.262 0.000 0.914 193 L HN 0.324 nan 8.230 nan 0.000 0.439 194 Y N -2.315 117.989 120.300 0.007 0.000 2.471 194 Y HA 0.160 4.737 4.550 0.044 0.000 0.249 194 Y C 1.614 177.504 175.900 -0.017 0.000 1.116 194 Y CA -0.188 57.891 58.100 -0.035 0.000 1.240 194 Y CB 0.263 38.585 38.460 -0.229 0.000 1.251 194 Y HN 0.023 nan 8.280 nan 0.000 0.527 195 Q N 0.322 120.177 119.800 0.092 0.000 2.234 195 Q HA -0.261 4.105 4.340 0.043 0.000 0.178 195 Q C -0.574 175.463 176.000 0.062 0.000 2.907 195 Q CA 2.135 57.980 55.803 0.070 0.000 0.208 195 Q CB -1.405 27.388 28.738 0.092 0.000 0.209 195 Q HN 0.436 nan 8.270 nan 0.000 0.389 196 N N 0.151 118.883 118.700 0.053 0.000 2.513 196 N HA 0.415 5.181 4.740 0.043 0.000 0.274 196 N C -0.356 175.164 175.510 0.016 0.000 1.189 196 N CA 0.500 53.565 53.050 0.024 0.000 0.975 196 N CB 1.050 39.531 38.487 -0.011 0.000 1.157 196 N HN 0.226 nan 8.380 nan 0.000 0.465 197 V N -0.909 119.016 119.914 0.018 0.000 2.994 197 V HA 0.645 4.791 4.120 0.043 0.000 0.318 197 V C 1.050 177.152 176.094 0.014 0.000 1.085 197 V CA -0.636 61.675 62.300 0.017 0.000 0.998 197 V CB 1.219 33.057 31.823 0.025 0.000 1.063 197 V HN 0.916 nan 8.190 nan 0.000 0.447 198 G N 1.702 110.511 108.800 0.016 0.000 2.314 198 G HA2 -0.192 3.794 3.960 0.043 0.000 0.292 198 G HA3 -0.192 3.794 3.960 0.043 0.000 0.292 198 G C 0.149 175.079 174.900 0.051 0.000 1.059 198 G CA 0.427 45.547 45.100 0.033 0.000 0.982 198 G HN 1.222 nan 8.290 nan 0.000 0.505 199 T N -2.001 112.553 114.554 -0.000 0.000 2.852 199 T HA 0.828 5.204 4.350 0.043 0.000 0.281 199 T C -0.037 174.702 174.700 0.065 0.000 0.993 199 T CA 0.005 62.081 62.100 -0.041 0.000 0.933 199 T CB 1.988 70.711 68.868 -0.242 0.000 1.187 199 T HN 1.645 nan 8.240 nan 0.000 0.559 200 Y N -2.947 117.301 120.300 -0.087 0.000 2.656 200 Y HA 0.716 5.291 4.550 0.042 0.000 0.334 200 Y C -1.913 173.954 175.900 -0.055 0.000 1.179 200 Y CA -1.675 56.392 58.100 -0.055 0.000 1.050 200 Y CB 0.855 39.303 38.460 -0.021 0.000 1.308 200 Y HN 0.513 nan 8.280 nan 0.000 0.456 201 V N 2.226 122.193 119.914 0.089 0.000 2.531 201 V HA 0.656 4.802 4.120 0.043 0.000 0.301 201 V C -0.746 175.466 176.094 0.196 0.000 1.034 201 V CA -0.439 61.891 62.300 0.050 0.000 0.865 201 V CB 1.532 33.380 31.823 0.043 0.000 0.995 201 V HN 0.873 nan 8.190 nan 0.000 0.424 202 S N 4.322 120.130 115.700 0.181 0.000 2.500 202 S HA 0.873 5.369 4.470 0.043 0.000 0.301 202 S C -1.185 173.374 174.600 -0.068 0.000 1.092 202 S CA -0.426 57.844 58.200 0.117 0.000 1.030 202 S CB 1.690 65.016 63.200 0.211 0.000 1.031 202 S HN 0.507 nan 8.310 nan 0.000 0.483 203 V N 3.081 122.867 119.914 -0.213 0.000 2.686 203 V HA 0.875 5.021 4.120 0.043 0.000 0.306 203 V C 0.363 176.225 176.094 -0.387 0.000 1.065 203 V CA -0.409 61.578 62.300 -0.521 0.000 0.894 203 V CB 1.719 32.862 31.823 -1.133 0.000 1.004 203 V HN 1.090 nan 8.190 nan 0.000 0.424 204 G N 1.618 110.183 108.800 -0.392 0.000 2.731 204 G HA2 0.725 4.710 3.960 0.043 0.000 0.298 204 G HA3 0.725 4.710 3.960 0.043 0.000 0.298 204 G C -0.594 174.173 174.900 -0.221 0.000 1.424 204 G CA 0.142 45.100 45.100 -0.236 0.000 1.029 204 G HN 0.897 nan 8.290 nan 0.000 0.518 205 T N -1.841 112.626 114.554 -0.144 0.000 2.718 205 T HA 0.545 4.921 4.350 0.043 0.000 0.267 205 T C 1.489 176.160 174.700 -0.049 0.000 0.957 205 T CA 0.285 62.331 62.100 -0.090 0.000 1.025 205 T CB 1.208 70.041 68.868 -0.059 0.000 1.355 205 T HN 0.226 nan 8.240 nan 0.000 0.572 206 S N 0.392 116.079 115.700 -0.022 0.000 2.419 206 S HA -0.010 4.486 4.470 0.043 0.000 0.233 206 S C 1.876 176.473 174.600 -0.004 0.000 1.016 206 S CA 1.774 59.970 58.200 -0.007 0.000 0.974 206 S CB -0.646 62.560 63.200 0.010 0.000 0.786 206 S HN 0.968 nan 8.310 nan 0.000 0.492 207 T N -1.928 112.625 114.554 -0.002 0.000 2.975 207 T HA 0.399 4.775 4.350 0.043 0.000 0.261 207 T C 0.005 174.702 174.700 -0.005 0.000 0.984 207 T CA -0.411 61.690 62.100 0.002 0.000 0.911 207 T CB -0.045 68.832 68.868 0.015 0.000 1.127 207 T HN 0.164 nan 8.240 nan 0.000 0.514 208 L N 1.990 123.204 121.223 -0.015 0.000 2.325 208 L HA 0.849 5.214 4.340 0.043 0.000 0.278 208 L C -1.401 175.445 176.870 -0.040 0.000 1.023 208 L CA -0.583 54.248 54.840 -0.016 0.000 0.811 208 L CB 1.940 43.998 42.059 -0.001 0.000 1.249 208 L HN 0.179 nan 8.230 nan 0.000 0.431 209 N N 3.162 121.849 118.700 -0.023 0.000 2.549 209 N HA 0.418 5.184 4.740 0.043 0.000 0.290 209 N C -1.839 173.670 175.510 -0.002 0.000 1.122 209 N CA -0.537 52.493 53.050 -0.033 0.000 0.885 209 N CB 1.088 39.561 38.487 -0.024 0.000 1.455 209 N HN 0.709 nan 8.380 nan 0.000 0.521 210 K N 2.301 122.701 120.400 -0.001 0.000 2.482 210 K HA 0.518 4.864 4.320 0.043 0.000 0.251 210 K C -1.374 175.260 176.600 0.057 0.000 0.936 210 K CA -0.734 55.589 56.287 0.060 0.000 0.791 210 K CB 1.582 34.182 32.500 0.167 0.000 1.213 210 K HN 0.496 nan 8.250 nan 0.000 0.428 211 R N 2.202 122.743 120.500 0.068 0.000 2.513 211 R HA 0.448 4.814 4.340 0.043 0.000 0.301 211 R C -1.425 174.937 176.300 0.103 0.000 0.968 211 R CA -0.442 55.707 56.100 0.082 0.000 0.872 211 R CB 1.878 32.194 30.300 0.028 0.000 1.177 211 R HN 0.650 nan 8.270 nan 0.000 0.444 212 S N 4.417 120.199 115.700 0.137 0.000 2.526 212 S HA 0.539 5.035 4.470 0.043 0.000 0.293 212 S C -0.637 174.036 174.600 0.122 0.000 1.092 212 S CA -0.799 57.477 58.200 0.126 0.000 0.980 212 S CB 1.562 64.845 63.200 0.139 0.000 1.048 212 S HN 0.617 nan 8.310 nan 0.000 0.483 213 I N -0.239 120.396 120.570 0.108 0.000 2.603 213 I HA 0.749 4.945 4.170 0.043 0.000 0.300 213 I C -2.939 173.243 176.117 0.108 0.000 1.017 213 I CA -2.777 58.578 61.300 0.092 0.000 1.098 213 I CB 1.580 39.628 38.000 0.081 0.000 1.279 213 I HN 0.281 nan 8.210 nan 0.000 0.437 214 P HA 0.245 nan 4.420 nan 0.000 0.275 214 P C -1.311 176.098 177.300 0.182 0.000 1.228 214 P CA -0.171 63.006 63.100 0.129 0.000 0.786 214 P CB 0.521 32.186 31.700 -0.057 0.000 0.927 215 E N 2.095 122.486 120.200 0.318 0.000 2.035 215 E HA 0.310 4.686 4.350 0.043 0.000 0.271 215 E C -0.297 176.325 176.600 0.037 0.000 0.953 215 E CA -0.387 56.034 56.400 0.035 0.000 0.777 215 E CB 0.268 29.842 29.700 -0.209 0.000 1.104 215 E HN 0.388 nan 8.360 nan 0.000 0.408 216 I N 3.075 123.661 120.570 0.027 0.000 2.379 216 I HA 0.358 4.554 4.170 0.043 0.000 0.290 216 I C 0.106 176.230 176.117 0.012 0.000 1.063 216 I CA 0.128 61.441 61.300 0.022 0.000 1.351 216 I CB 0.678 38.694 38.000 0.026 0.000 1.410 216 I HN 0.508 nan 8.210 nan 0.000 0.505 217 A N 3.920 126.749 122.820 0.014 0.000 2.582 217 A HA 0.523 4.869 4.320 0.043 0.000 0.297 217 A C -0.407 177.189 177.584 0.019 0.000 1.059 217 A CA -0.664 51.378 52.037 0.009 0.000 0.705 217 A CB 0.922 19.917 19.000 -0.009 0.000 1.279 217 A HN 0.481 nan 8.150 nan 0.000 0.404 218 T N 2.407 116.973 114.554 0.019 0.000 2.916 218 T HA 0.470 4.846 4.350 0.043 0.000 0.303 218 T C 0.244 174.956 174.700 0.020 0.000 1.025 218 T CA 0.493 62.607 62.100 0.023 0.000 1.142 218 T CB -0.062 68.818 68.868 0.019 0.000 0.947 218 T HN 0.614 nan 8.240 nan 0.000 0.544 219 R N 2.421 122.936 120.500 0.025 0.000 2.774 219 R HA 0.445 4.811 4.340 0.043 0.000 0.272 219 R C -2.921 173.391 176.300 0.020 0.000 1.000 219 R CA -2.163 53.950 56.100 0.021 0.000 0.906 219 R CB 0.919 31.235 30.300 0.025 0.000 1.227 219 R HN 0.354 nan 8.270 nan 0.000 0.468 220 P HA 0.021 nan 4.420 nan 0.000 0.266 220 P C -0.963 176.343 177.300 0.009 0.000 1.195 220 P CA -0.060 63.047 63.100 0.012 0.000 0.768 220 P CB 0.475 32.181 31.700 0.010 0.000 0.838 221 K N 1.390 121.794 120.400 0.006 0.000 2.416 221 K HA 0.264 4.609 4.320 0.043 0.000 0.283 221 K C -0.565 176.027 176.600 -0.013 0.000 1.037 221 K CA -0.159 56.126 56.287 -0.003 0.000 0.995 221 K CB 0.316 32.817 32.500 0.002 0.000 0.938 221 K HN 0.183 nan 8.250 nan 0.000 0.475 222 V N 4.595 124.488 119.914 -0.035 0.000 2.444 222 V HA 0.111 4.257 4.120 0.043 0.000 0.294 222 V C -0.191 175.861 176.094 -0.069 0.000 1.022 222 V CA -0.960 61.317 62.300 -0.039 0.000 0.850 222 V CB 1.364 33.167 31.823 -0.033 0.000 0.992 222 V HN 0.889 nan 8.190 nan 0.000 0.426 223 N N 3.992 122.667 118.700 -0.042 0.000 2.735 223 N HA -0.212 4.554 4.740 0.043 0.000 0.248 223 N C 1.181 176.666 175.510 -0.041 0.000 1.083 223 N CA 1.633 54.660 53.050 -0.039 0.000 0.703 223 N CB -1.139 37.318 38.487 -0.050 0.000 1.005 223 N HN 1.548 nan 8.380 nan 0.000 0.550 224 G N -1.922 106.862 108.800 -0.027 0.000 2.179 224 G HA2 -0.325 3.661 3.960 0.043 0.000 0.260 224 G HA3 -0.325 3.661 3.960 0.043 0.000 0.260 224 G C -0.277 174.617 174.900 -0.011 0.000 0.977 224 G CA 0.602 45.696 45.100 -0.009 0.000 0.641 224 G HN 0.435 nan 8.290 nan 0.000 0.533 225 Q N -0.395 119.368 119.800 -0.062 0.000 2.340 225 Q HA 0.615 4.981 4.340 0.043 0.000 0.268 225 Q C 1.058 177.038 176.000 -0.033 0.000 1.031 225 Q CA -0.006 55.760 55.803 -0.062 0.000 0.804 225 Q CB 1.449 30.003 28.738 -0.305 0.000 1.286 225 Q HN 0.367 nan 8.270 nan 0.000 0.448 226 G N 1.481 110.307 108.800 0.043 0.000 2.744 226 G HA2 0.099 4.084 3.960 0.043 0.000 0.211 226 G HA3 0.099 4.084 3.960 0.043 0.000 0.211 226 G C 0.654 175.614 174.900 0.100 0.000 1.146 226 G CA 0.392 45.525 45.100 0.055 0.000 0.787 226 G HN 0.574 nan 8.290 nan 0.000 0.534 227 G N -0.199 108.718 108.800 0.194 0.000 2.634 227 G HA2 0.519 4.505 3.960 0.043 0.000 0.255 227 G HA3 0.519 4.505 3.960 0.043 0.000 0.255 227 G C -0.370 174.730 174.900 0.333 0.000 1.205 227 G CA -0.499 44.794 45.100 0.322 0.000 0.884 227 G HN 0.171 nan 8.290 nan 0.000 0.549 228 R N -0.531 120.219 120.500 0.416 0.000 2.740 228 R HA 0.424 4.790 4.340 0.043 0.000 0.273 228 R C -0.933 175.611 176.300 0.407 0.000 0.998 228 R CA -0.790 55.550 56.100 0.400 0.000 0.900 228 R CB 2.010 32.454 30.300 0.239 0.000 1.223 228 R HN 0.505 nan 8.270 nan 0.000 0.466 229 M N 1.322 121.099 119.600 0.295 0.000 2.190 229 M HA 0.316 4.822 4.480 0.043 0.000 0.312 229 M C -0.324 175.796 176.300 -0.300 0.000 0.990 229 M CA -0.387 54.845 55.300 -0.112 0.000 0.927 229 M CB 2.366 34.858 32.600 -0.181 0.000 1.571 229 M HN 0.409 nan 8.290 nan 0.000 0.427 230 E N 3.528 123.456 120.200 -0.453 0.000 2.113 230 E HA 0.447 4.823 4.350 0.043 0.000 0.273 230 E C -1.688 174.483 176.600 -0.715 0.000 0.924 230 E CA -0.406 55.780 56.400 -0.356 0.000 0.764 230 E CB 1.046 30.723 29.700 -0.038 0.000 1.104 230 E HN 0.430 nan 8.360 nan 0.000 0.406 231 F N 1.782 121.454 119.950 -0.463 0.000 2.425 231 F HA 0.404 4.955 4.527 0.040 0.000 0.331 231 F C 0.414 175.731 175.800 -0.805 0.000 1.085 231 F CA -0.388 57.136 58.000 -0.794 0.000 1.028 231 F CB 2.046 40.252 39.000 -1.324 0.000 1.177 231 F HN 0.268 nan 8.300 nan 0.000 0.487 232 S N 1.950 117.181 115.700 -0.782 0.000 2.632 232 S HA 0.604 5.100 4.470 0.043 0.000 0.289 232 S C -1.506 172.645 174.600 -0.748 0.000 1.115 232 S CA -0.821 56.910 58.200 -0.781 0.000 0.889 232 S CB 2.164 64.788 63.200 -0.960 0.000 1.116 232 S HN 0.706 nan 8.310 nan 0.000 0.486 233 W N -0.053 120.962 121.300 -0.475 0.000 3.032 233 W HA 0.810 5.494 4.660 0.039 0.000 0.341 233 W C -1.259 175.357 176.519 0.162 0.000 1.202 233 W CA -0.748 56.535 57.345 -0.103 0.000 1.132 233 W CB 0.948 30.509 29.460 0.169 0.000 1.465 233 W HN 0.659 nan 8.180 nan 0.000 0.576 234 T N 0.947 115.838 114.554 0.561 0.000 2.853 234 T HA 0.512 4.887 4.350 0.043 0.000 0.311 234 T C -1.583 173.417 174.700 0.501 0.000 1.307 234 T CA -0.680 61.627 62.100 0.346 0.000 1.019 234 T CB 1.552 70.621 68.868 0.335 0.000 1.264 234 T HN 0.439 nan 8.240 nan 0.000 0.497 235 L N 3.601 125.048 121.223 0.372 0.000 2.257 235 L HA 0.515 4.881 4.340 0.043 0.000 0.290 235 L C -0.538 176.454 176.870 0.202 0.000 1.044 235 L CA -0.937 54.090 54.840 0.311 0.000 0.810 235 L CB 1.231 43.463 42.059 0.288 0.000 1.193 235 L HN 0.471 nan 8.230 nan 0.000 0.425 236 L N 4.631 125.965 121.223 0.185 0.000 2.265 236 L HA 0.290 4.656 4.340 0.043 0.000 0.288 236 L C 0.347 177.268 176.870 0.085 0.000 1.058 236 L CA 0.000 54.918 54.840 0.130 0.000 0.809 236 L CB 0.602 42.755 42.059 0.157 0.000 1.179 236 L HN 0.421 nan 8.230 nan 0.000 0.429 237 E N 2.092 122.328 120.200 0.061 0.000 2.392 237 E HA 0.124 4.500 4.350 0.043 0.000 0.259 237 E C 0.011 176.595 176.600 -0.027 0.000 1.108 237 E CA -0.011 56.410 56.400 0.035 0.000 0.916 237 E CB 0.331 30.064 29.700 0.054 0.000 0.989 237 E HN 0.720 nan 8.360 nan 0.000 0.432 238 T N -1.124 113.370 114.554 -0.101 0.000 2.905 238 T HA -0.087 4.289 4.350 0.043 0.000 0.299 238 T C 0.284 174.872 174.700 -0.186 0.000 1.024 238 T CA 0.131 62.010 62.100 -0.370 0.000 1.151 238 T CB -0.279 68.274 68.868 -0.525 0.000 0.987 238 T HN 0.752 nan 8.240 nan 0.000 0.535 239 W N -0.739 120.545 121.300 -0.026 0.000 2.303 239 W HA -0.206 4.480 4.660 0.043 0.000 0.267 239 W C 0.287 176.774 176.519 -0.055 0.000 1.054 239 W CA 0.506 57.821 57.345 -0.051 0.000 0.501 239 W CB -1.989 27.450 29.460 -0.035 0.000 2.076 239 W HN 0.816 nan 8.180 nan 0.000 1.317 240 D N 0.222 120.675 120.400 0.089 0.000 2.383 240 D HA 0.520 5.186 4.640 0.043 0.000 0.248 240 D C -0.142 176.150 176.300 -0.013 0.000 1.170 240 D CA -0.118 53.908 54.000 0.044 0.000 0.977 240 D CB 1.344 42.166 40.800 0.037 0.000 1.120 240 D HN -0.198 nan 8.370 nan 0.000 0.481 241 V N 2.417 122.319 119.914 -0.021 0.000 2.604 241 V HA 0.395 4.541 4.120 0.043 0.000 0.305 241 V C -0.093 175.973 176.094 -0.047 0.000 1.043 241 V CA -0.877 61.394 62.300 -0.048 0.000 0.888 241 V CB 1.796 33.591 31.823 -0.046 0.000 0.995 241 V HN 0.490 nan 8.190 nan 0.000 0.429 242 I N 4.372 124.921 120.570 -0.035 0.000 2.354 242 I HA 0.488 4.684 4.170 0.043 0.000 0.292 242 I C -0.476 175.515 176.117 -0.210 0.000 0.989 242 I CA -0.282 60.925 61.300 -0.156 0.000 1.188 242 I CB 1.022 38.923 38.000 -0.166 0.000 1.342 242 I HN 0.561 nan 8.210 nan 0.000 0.457 243 N N 7.681 126.196 118.700 -0.309 0.000 2.437 243 N HA 0.341 5.107 4.740 0.043 0.000 0.259 243 N C -1.365 173.898 175.510 -0.411 0.000 0.983 243 N CA -0.123 52.789 53.050 -0.230 0.000 0.937 243 N CB 1.218 39.631 38.487 -0.123 0.000 1.122 243 N HN 0.339 nan 8.380 nan 0.000 0.499 244 F N 0.758 120.694 119.950 -0.024 0.000 2.421 244 F HA 0.353 4.905 4.527 0.043 0.000 0.337 244 F C 0.899 176.724 175.800 0.041 0.000 1.105 244 F CA -0.575 57.412 58.000 -0.023 0.000 1.049 244 F CB 1.467 40.503 39.000 0.060 0.000 1.139 244 F HN 0.294 nan 8.300 nan 0.000 0.479 245 E N 1.724 122.037 120.200 0.188 0.000 2.308 245 E HA 0.592 4.968 4.350 0.043 0.000 0.275 245 E C -1.670 174.948 176.600 0.030 0.000 0.890 245 E CA -0.482 56.007 56.400 0.148 0.000 0.754 245 E CB 2.004 31.809 29.700 0.175 0.000 1.207 245 E HN 0.569 nan 8.360 nan 0.000 0.426 246 S N 1.301 116.953 115.700 -0.082 0.000 2.537 246 S HA 0.313 4.809 4.470 0.043 0.000 0.271 246 S C -0.274 174.170 174.600 -0.260 0.000 1.148 246 S CA -0.142 57.874 58.200 -0.307 0.000 0.868 246 S CB 1.508 64.614 63.200 -0.155 0.000 1.115 246 S HN 0.585 nan 8.310 nan 0.000 0.461 247 T N 0.000 114.233 114.554 -0.535 0.000 3.129 247 T HA 0.625 5.001 4.350 0.043 0.000 0.267 247 T C 0.694 175.036 174.700 -0.598 0.000 1.018 247 T CA 0.190 62.112 62.100 -0.296 0.000 0.903 247 T CB 0.082 68.789 68.868 -0.268 0.000 1.067 247 T HN 1.445 nan 8.240 nan 0.000 0.549 248 G N 0.801 109.119 108.800 -0.803 0.000 2.343 248 G HA2 0.338 4.324 3.960 0.043 0.000 0.298 248 G HA3 0.338 4.324 3.960 0.043 0.000 0.298 248 G C -0.324 174.034 174.900 -0.903 0.000 1.644 248 G CA -0.405 43.929 45.100 -1.278 0.000 0.958 248 G HN 0.019 nan 8.290 nan 0.000 0.702 249 N N -2.119 115.875 118.700 -1.178 0.000 2.994 249 N HA -0.168 4.598 4.740 0.043 0.000 0.221 249 N C 0.420 175.707 175.510 -0.372 0.000 0.900 249 N CA 0.822 53.345 53.050 -0.879 0.000 1.008 249 N CB -0.661 37.436 38.487 -0.651 0.000 1.053 249 N HN 0.981 nan 8.380 nan 0.000 0.580 250 L N 3.068 124.136 121.223 -0.259 0.000 2.410 250 L HA 0.296 4.662 4.340 0.043 0.000 0.273 250 L C 0.046 176.855 176.870 -0.102 0.000 1.144 250 L CA 0.117 54.876 54.840 -0.136 0.000 0.863 250 L CB 0.330 42.307 42.059 -0.137 0.000 1.140 250 L HN 0.005 nan 8.230 nan 0.000 0.463 251 I N 6.348 126.873 120.570 -0.075 0.000 2.307 251 I HA 0.366 4.562 4.170 0.043 0.000 0.287 251 I C 0.534 176.690 176.117 0.066 0.000 1.054 251 I CA -0.401 60.897 61.300 -0.003 0.000 1.218 251 I CB 0.097 38.096 38.000 -0.002 0.000 1.398 251 I HN 0.745 nan 8.210 nan 0.000 0.475 252 A N 9.815 132.617 122.820 -0.029 0.000 2.327 252 A HA 0.731 5.077 4.320 0.043 0.000 0.283 252 A C -2.326 175.269 177.584 0.018 0.000 1.127 252 A CA -1.269 50.696 52.037 -0.120 0.000 0.810 252 A CB 0.115 18.988 19.000 -0.211 0.000 1.066 252 A HN 0.440 nan 8.150 nan 0.000 0.492 253 P HA 0.118 nan 4.420 nan 0.000 0.271 253 P C 0.019 177.323 177.300 0.006 0.000 1.216 253 P CA 0.077 63.212 63.100 0.059 0.000 0.776 253 P CB 1.060 32.818 31.700 0.097 0.000 0.881 254 E N 1.675 121.880 120.200 0.009 0.000 2.276 254 E HA -0.008 4.368 4.350 0.043 0.000 0.193 254 E C -0.391 175.923 176.600 -0.477 0.000 0.983 254 E CA 0.326 56.608 56.400 -0.197 0.000 0.861 254 E CB 0.132 29.701 29.700 -0.219 0.000 0.817 254 E HN 0.459 nan 8.360 nan 0.000 0.485 255 Y N -1.242 118.940 120.300 -0.196 0.000 2.562 255 Y HA 0.649 5.224 4.550 0.042 0.000 0.343 255 Y C 0.515 176.135 175.900 -0.467 0.000 1.025 255 Y CA -0.715 57.166 58.100 -0.366 0.000 1.082 255 Y CB 2.252 40.432 38.460 -0.468 0.000 1.264 255 Y HN -0.063 nan 8.280 nan 0.000 0.478 256 G N 0.278 108.830 108.800 -0.413 0.000 2.730 256 G HA2 0.677 4.663 3.960 0.043 0.000 0.289 256 G HA3 0.677 4.663 3.960 0.043 0.000 0.289 256 G C -2.171 172.293 174.900 -0.726 0.000 1.341 256 G CA -0.782 44.040 45.100 -0.463 0.000 0.932 256 G HN 0.330 nan 8.290 nan 0.000 0.481 257 F N 0.697 120.543 119.950 -0.173 0.000 2.434 257 F HA 0.408 4.960 4.527 0.043 0.000 0.355 257 F C 0.538 176.095 175.800 -0.407 0.000 1.115 257 F CA -0.852 56.880 58.000 -0.447 0.000 1.010 257 F CB 2.028 40.617 39.000 -0.684 0.000 1.234 257 F HN 0.087 nan 8.300 nan 0.000 0.439 258 K N 4.083 124.346 120.400 -0.228 0.000 2.484 258 K HA 0.324 4.670 4.320 0.043 0.000 0.280 258 K C -0.522 175.951 176.600 -0.212 0.000 1.013 258 K CA 0.350 56.553 56.287 -0.140 0.000 1.029 258 K CB 0.944 33.410 32.500 -0.057 0.000 0.902 258 K HN 0.666 nan 8.250 nan 0.000 0.481 259 I N 1.051 121.594 120.570 -0.045 0.000 2.569 259 I HA 0.211 4.407 4.170 0.043 0.000 0.290 259 I C -1.240 174.916 176.117 0.066 0.000 1.088 259 I CA -0.294 61.027 61.300 0.035 0.000 1.047 259 I CB 1.904 39.991 38.000 0.146 0.000 1.237 259 I HN 0.489 nan 8.210 nan 0.000 0.421 260 S N 6.490 122.229 115.700 0.066 0.000 2.502 260 S HA 0.573 5.069 4.470 0.043 0.000 0.304 260 S C -0.910 173.682 174.600 -0.015 0.000 1.097 260 S CA -0.810 57.414 58.200 0.040 0.000 1.045 260 S CB 1.803 65.036 63.200 0.056 0.000 1.019 260 S HN 0.493 nan 8.310 nan 0.000 0.481 261 K N 1.592 121.981 120.400 -0.019 0.000 2.259 261 K HA 0.495 4.841 4.320 0.043 0.000 0.249 261 K C -0.239 176.330 176.600 -0.053 0.000 0.942 261 K CA -0.812 55.441 56.287 -0.056 0.000 0.816 261 K CB 1.661 34.140 32.500 -0.035 0.000 1.155 261 K HN 0.455 nan 8.250 nan 0.000 0.428 262 R N 1.651 122.102 120.500 -0.083 0.000 2.653 262 R HA 0.274 4.640 4.340 0.043 0.000 0.269 262 R C -0.692 175.542 176.300 -0.109 0.000 1.603 262 R CA 0.163 56.215 56.100 -0.081 0.000 1.671 262 R CB 0.225 30.474 30.300 -0.085 0.000 1.300 262 R HN 0.915 nan 8.270 nan 0.000 0.668 263 G N 0.878 109.628 108.800 -0.084 0.000 2.603 263 G HA2 -0.196 3.790 3.960 0.043 0.000 0.686 263 G HA3 -0.196 3.790 3.960 0.043 0.000 0.686 263 G C -0.954 173.888 174.900 -0.096 0.000 1.286 263 G CA -0.324 44.720 45.100 -0.094 0.000 0.871 263 G HN 0.666 nan 8.290 nan 0.000 0.568 264 S N -1.496 114.163 115.700 -0.069 0.000 2.715 264 S HA 0.948 5.444 4.470 0.043 0.000 0.307 264 S C 0.197 174.812 174.600 0.025 0.000 1.119 264 S CA 0.706 58.844 58.200 -0.103 0.000 0.937 264 S CB 2.179 65.251 63.200 -0.214 0.000 1.150 264 S HN 2.385 nan 8.310 nan 0.000 0.521 265 S N -0.549 115.163 115.700 0.019 0.000 4.294 265 S HA 0.906 5.402 4.470 0.043 0.000 0.254 265 S C -0.197 174.444 174.600 0.068 0.000 1.087 265 S CA 0.032 58.354 58.200 0.203 0.000 1.452 265 S CB 0.671 64.020 63.200 0.249 0.000 1.502 265 S HN 1.831 nan 8.310 nan 0.000 0.698 266 G N 0.245 109.086 108.800 0.069 0.000 2.550 266 G HA2 0.522 4.508 3.960 0.043 0.000 0.293 266 G HA3 0.522 4.508 3.960 0.043 0.000 0.293 266 G C -1.913 172.995 174.900 0.013 0.000 1.402 266 G CA -0.737 44.365 45.100 0.004 0.000 0.784 266 G HN 0.680 nan 8.290 nan 0.000 0.482 267 I N 0.993 121.536 120.570 -0.045 0.000 2.353 267 I HA 0.428 4.624 4.170 0.043 0.000 0.293 267 I C 0.215 176.307 176.117 -0.041 0.000 0.992 267 I CA -0.410 60.852 61.300 -0.063 0.000 1.268 267 I CB 1.738 39.663 38.000 -0.124 0.000 1.387 267 I HN 0.453 nan 8.210 nan 0.000 0.478 268 M N 6.876 126.474 119.600 -0.005 0.000 2.268 268 M HA 0.401 4.907 4.480 0.043 0.000 0.344 268 M C -1.251 175.012 176.300 -0.060 0.000 1.106 268 M CA -0.415 54.869 55.300 -0.026 0.000 1.010 268 M CB 1.029 33.650 32.600 0.033 0.000 1.649 268 M HN 0.410 nan 8.290 nan 0.000 0.443 269 K N 3.483 123.838 120.400 -0.075 0.000 2.281 269 K HA 0.550 4.896 4.320 0.043 0.000 0.272 269 K C -0.792 175.761 176.600 -0.079 0.000 1.048 269 K CA -0.423 55.821 56.287 -0.073 0.000 0.898 269 K CB 1.724 34.192 32.500 -0.053 0.000 1.128 269 K HN 0.751 nan 8.250 nan 0.000 0.460 270 T N 0.376 114.884 114.554 -0.077 0.000 2.827 270 T HA 0.107 4.483 4.350 0.043 0.000 0.328 270 T C -0.344 174.315 174.700 -0.067 0.000 1.598 270 T CA -0.593 61.462 62.100 -0.075 0.000 1.043 270 T CB 1.268 70.082 68.868 -0.090 0.000 1.447 270 T HN 0.488 nan 8.240 nan 0.000 0.491 271 E N 0.964 121.131 120.200 -0.055 0.000 2.442 271 E HA 0.140 4.516 4.350 0.043 0.000 0.195 271 E C 0.323 176.891 176.600 -0.053 0.000 1.030 271 E CA 0.313 56.682 56.400 -0.051 0.000 0.869 271 E CB 0.249 29.928 29.700 -0.035 0.000 0.857 271 E HN 0.474 nan 8.360 nan 0.000 0.505 272 K N 1.446 121.814 120.400 -0.053 0.000 2.319 272 K HA 0.109 4.455 4.320 0.043 0.000 0.265 272 K C 0.564 177.129 176.600 -0.058 0.000 1.000 272 K CA 0.341 56.600 56.287 -0.046 0.000 0.943 272 K CB 0.582 33.058 32.500 -0.039 0.000 0.950 272 K HN 0.007 nan 8.250 nan 0.000 0.485 273 T N -1.157 113.365 114.554 -0.054 0.000 2.930 273 T HA 0.341 4.717 4.350 0.043 0.000 0.290 273 T C -0.422 174.245 174.700 -0.056 0.000 1.052 273 T CA -1.122 60.936 62.100 -0.070 0.000 1.017 273 T CB 1.059 69.886 68.868 -0.069 0.000 1.137 273 T HN 0.317 nan 8.240 nan 0.000 0.511 274 L N 1.383 122.564 121.223 -0.070 0.000 2.490 274 L HA 0.323 4.689 4.340 0.043 0.000 0.274 274 L C 0.794 177.646 176.870 -0.032 0.000 1.201 274 L CA 0.715 55.524 54.840 -0.052 0.000 0.869 274 L CB -0.080 41.934 42.059 -0.075 0.000 1.123 274 L HN 0.824 nan 8.230 nan 0.000 0.484 275 E N 3.606 123.797 120.200 -0.014 0.000 2.734 275 E HA 0.052 4.428 4.350 0.043 0.000 0.211 275 E C -0.196 176.402 176.600 -0.003 0.000 0.991 275 E CA -0.152 56.243 56.400 -0.009 0.000 1.065 275 E CB -0.114 29.584 29.700 -0.003 0.000 1.047 275 E HN 0.765 nan 8.360 nan 0.000 0.470 276 N N 0.747 119.446 118.700 -0.002 0.000 2.746 276 N HA -0.179 4.586 4.740 0.043 0.000 0.250 276 N C -1.068 174.445 175.510 0.006 0.000 1.055 276 N CA 0.933 53.984 53.050 0.002 0.000 0.699 276 N CB -1.969 36.517 38.487 -0.001 0.000 0.919 276 N HN 0.359 nan 8.380 nan 0.000 0.548 277 c N -1.694 116.913 118.600 0.011 0.000 3.285 277 c HA 0.910 5.506 4.570 0.043 0.000 0.320 277 c C -0.103 173.999 174.090 0.020 0.000 1.411 277 c CA -1.107 55.230 56.329 0.013 0.000 1.429 277 c CB 1.742 44.259 42.510 0.012 0.000 1.812 277 c HN 0.521 nan 8.230 nan 0.000 0.454 278 E N -0.145 120.065 120.200 0.016 0.000 2.256 278 E HA 0.818 5.193 4.350 0.043 0.000 0.267 278 E C -0.735 175.873 176.600 0.012 0.000 0.892 278 E CA 0.159 56.571 56.400 0.020 0.000 0.775 278 E CB 2.104 31.813 29.700 0.014 0.000 1.207 278 E HN 1.055 nan 8.360 nan 0.000 0.420 279 T N 1.993 116.554 114.554 0.012 0.000 2.830 279 T HA 0.364 4.740 4.350 0.043 0.000 0.322 279 T C -0.481 174.215 174.700 -0.007 0.000 1.501 279 T CA -0.513 61.582 62.100 -0.008 0.000 1.036 279 T CB 0.953 69.804 68.868 -0.028 0.000 1.379 279 T HN 0.329 nan 8.240 nan 0.000 0.493 280 K N 0.527 120.913 120.400 -0.024 0.000 2.353 280 K HA 0.405 4.751 4.320 0.043 0.000 0.195 280 K C -0.019 176.540 176.600 -0.068 0.000 1.031 280 K CA 0.199 56.475 56.287 -0.018 0.000 1.079 280 K CB 0.373 32.863 32.500 -0.016 0.000 0.857 280 K HN 0.463 nan 8.250 nan 0.000 0.535 281 c N 1.304 119.838 118.600 -0.110 0.000 2.781 281 c HA 0.428 5.024 4.570 0.043 0.000 0.348 281 c C -1.473 172.495 174.090 -0.204 0.000 1.051 281 c CA -0.833 55.387 56.329 -0.181 0.000 1.347 281 c CB -0.079 42.316 42.510 -0.191 0.000 1.846 281 c HN 0.263 nan 8.230 nan 0.000 0.473 282 Q N 3.009 122.645 119.800 -0.272 0.000 2.243 282 Q HA 0.695 5.061 4.340 0.043 0.000 0.252 282 Q C 0.301 176.124 176.000 -0.295 0.000 0.909 282 Q CA 0.443 56.073 55.803 -0.288 0.000 0.922 282 Q CB 1.543 30.016 28.738 -0.442 0.000 1.215 282 Q HN 0.881 nan 8.270 nan 0.000 0.427 283 T N 0.443 114.840 114.554 -0.262 0.000 2.930 283 T HA 0.615 4.991 4.350 0.043 0.000 0.290 283 T C -2.157 172.345 174.700 -0.329 0.000 1.052 283 T CA -2.204 59.713 62.100 -0.304 0.000 1.017 283 T CB 1.531 70.237 68.868 -0.271 0.000 1.137 283 T HN 0.430 nan 8.240 nan 0.000 0.511 284 P HA 0.223 nan 4.420 nan 0.000 0.237 284 P C 1.067 178.193 177.300 -0.291 0.000 1.178 284 P CA 0.455 63.340 63.100 -0.359 0.000 0.766 284 P CB 0.013 31.424 31.700 -0.481 0.000 0.876 285 L N -2.731 118.281 121.223 -0.352 0.000 2.554 285 L HA 0.384 4.750 4.340 0.043 0.000 0.225 285 L C 0.985 177.627 176.870 -0.380 0.000 1.104 285 L CA 0.083 54.724 54.840 -0.332 0.000 0.866 285 L CB -0.221 41.577 42.059 -0.436 0.000 1.047 285 L HN 0.048 nan 8.230 nan 0.000 0.468 286 G N -0.311 108.307 108.800 -0.303 0.000 2.326 286 G HA2 0.304 4.290 3.960 0.043 0.000 0.413 286 G HA3 0.304 4.290 3.960 0.043 0.000 0.413 286 G C -1.419 173.413 174.900 -0.114 0.000 1.444 286 G CA -0.424 44.609 45.100 -0.112 0.000 1.002 286 G HN 0.083 nan 8.290 nan 0.000 0.649 287 A N -0.185 122.629 122.820 -0.010 0.000 2.302 287 A HA 0.854 5.200 4.320 0.043 0.000 0.285 287 A C 0.230 177.812 177.584 -0.003 0.000 1.105 287 A CA -0.425 51.586 52.037 -0.043 0.000 0.816 287 A CB 0.503 19.485 19.000 -0.030 0.000 1.067 287 A HN 0.993 nan 8.150 nan 0.000 0.489 288 I N 1.383 121.917 120.570 -0.060 0.000 2.460 288 I HA 0.309 4.505 4.170 0.043 0.000 0.298 288 I C -0.313 175.772 176.117 -0.054 0.000 0.989 288 I CA -0.550 60.720 61.300 -0.050 0.000 1.173 288 I CB 1.913 39.830 38.000 -0.140 0.000 1.338 288 I HN 0.679 nan 8.210 nan 0.000 0.456 289 N N 3.614 122.295 118.700 -0.032 0.000 2.609 289 N HA 0.358 5.124 4.740 0.043 0.000 0.268 289 N C -1.335 174.159 175.510 -0.027 0.000 1.106 289 N CA -0.150 52.881 53.050 -0.031 0.000 0.823 289 N CB 1.398 39.874 38.487 -0.018 0.000 1.263 289 N HN 0.652 nan 8.380 nan 0.000 0.533 290 T N 0.099 114.630 114.554 -0.038 0.000 2.894 290 T HA 0.351 4.727 4.350 0.043 0.000 0.309 290 T C 0.839 175.514 174.700 -0.042 0.000 1.208 290 T CA -0.242 61.839 62.100 -0.032 0.000 1.016 290 T CB 0.909 69.762 68.868 -0.025 0.000 1.192 290 T HN 0.424 nan 8.240 nan 0.000 0.491 291 T N 1.518 116.050 114.554 -0.036 0.000 3.081 291 T HA 0.348 4.724 4.350 0.043 0.000 0.250 291 T C 1.045 175.705 174.700 -0.067 0.000 1.100 291 T CA -0.069 62.002 62.100 -0.048 0.000 1.038 291 T CB -0.386 68.461 68.868 -0.035 0.000 0.962 291 T HN 0.454 nan 8.240 nan 0.000 0.516 292 L N 2.099 123.290 121.223 -0.054 0.000 2.483 292 L HA 0.214 4.580 4.340 0.043 0.000 0.275 292 L C -1.114 175.662 176.870 -0.157 0.000 1.220 292 L CA -1.648 53.152 54.840 -0.066 0.000 0.833 292 L CB 0.363 42.420 42.059 -0.004 0.000 1.102 292 L HN 0.005 nan 8.230 nan 0.000 0.490 293 P HA 0.059 nan 4.420 nan 0.000 0.235 293 P C -0.417 176.375 177.300 -0.848 0.000 1.177 293 P CA 0.882 63.593 63.100 -0.648 0.000 0.785 293 P CB 0.328 31.463 31.700 -0.941 0.000 0.885 294 F N 0.104 120.021 119.950 -0.056 0.000 2.588 294 F HA 0.481 5.033 4.527 0.042 0.000 0.314 294 F C 0.810 176.638 175.800 0.047 0.000 1.069 294 F CA -0.968 56.997 58.000 -0.058 0.000 0.931 294 F CB 1.340 40.292 39.000 -0.081 0.000 1.260 294 F HN -0.089 nan 8.300 nan 0.000 0.465 295 H N 0.219 119.370 119.070 0.136 0.000 3.008 295 H HA 0.435 5.017 4.556 0.043 0.000 0.354 295 H C -1.472 173.898 175.328 0.070 0.000 1.252 295 H CA -0.970 55.139 56.048 0.102 0.000 1.117 295 H CB 2.017 31.842 29.762 0.105 0.000 1.857 295 H HN 0.584 nan 8.280 nan 0.000 0.547 296 N N 1.163 119.897 118.700 0.056 0.000 2.305 296 N HA 0.107 4.873 4.740 0.043 0.000 0.248 296 N C 0.280 175.987 175.510 0.330 0.000 1.290 296 N CA -0.287 52.732 53.050 -0.052 0.000 0.873 296 N CB -0.180 38.240 38.487 -0.112 0.000 1.261 296 N HN 0.560 nan 8.380 nan 0.000 0.504 297 I N -0.120 120.790 120.570 0.566 0.000 2.163 297 I HA -0.075 4.121 4.170 0.043 0.000 0.240 297 I C 0.483 176.830 176.117 0.383 0.000 1.081 297 I CA 1.252 62.808 61.300 0.427 0.000 1.353 297 I CB -0.095 38.107 38.000 0.337 0.000 1.054 297 I HN 0.324 nan 8.210 nan 0.000 0.407 298 H N -0.666 118.551 119.070 0.245 0.000 3.140 298 H HA 0.133 4.714 4.556 0.042 0.000 0.336 298 H C -2.376 172.711 175.328 -0.403 0.000 1.142 298 H CA -1.108 54.903 56.048 -0.061 0.000 1.308 298 H CB 2.127 31.845 29.762 -0.074 0.000 1.970 298 H HN -0.235 nan 8.280 nan 0.000 0.521 299 P HA 0.036 nan 4.420 nan 0.000 0.227 299 P C 0.494 177.680 177.300 -0.190 0.000 1.161 299 P CA 0.385 62.956 63.100 -0.880 0.000 0.788 299 P CB 0.867 32.081 31.700 -0.810 0.000 0.822 300 L N 1.785 123.100 121.223 0.153 0.000 2.399 300 L HA 0.192 4.558 4.340 0.043 0.000 0.257 300 L C 0.876 177.706 176.870 -0.067 0.000 1.236 300 L CA -0.338 54.534 54.840 0.054 0.000 1.144 300 L CB -0.672 41.445 42.059 0.096 0.000 1.379 300 L HN -0.004 nan 8.230 nan 0.000 0.414 301 T N -0.991 113.504 114.554 -0.098 0.000 2.944 301 T HA 0.748 5.124 4.350 0.043 0.000 0.284 301 T C -0.168 174.379 174.700 -0.255 0.000 1.010 301 T CA -0.668 61.324 62.100 -0.181 0.000 1.025 301 T CB 2.310 71.087 68.868 -0.152 0.000 1.079 301 T HN 0.201 nan 8.240 nan 0.000 0.516 302 I N 1.164 121.524 120.570 -0.350 0.000 2.499 302 I HA 0.656 4.852 4.170 0.043 0.000 0.288 302 I C 0.671 176.476 176.117 -0.519 0.000 1.048 302 I CA -0.530 60.492 61.300 -0.464 0.000 1.062 302 I CB 1.470 39.185 38.000 -0.475 0.000 1.238 302 I HN 1.204 nan 8.210 nan 0.000 0.426 303 G N 5.271 113.612 108.800 -0.764 0.000 2.250 303 G HA2 -0.029 3.957 3.960 0.043 0.000 0.252 303 G HA3 -0.029 3.957 3.960 0.043 0.000 0.252 303 G C -1.369 173.263 174.900 -0.447 0.000 1.325 303 G CA -0.821 43.937 45.100 -0.571 0.000 1.091 303 G HN 0.561 nan 8.290 nan 0.000 0.476 304 E N 0.085 120.187 120.200 -0.163 0.000 2.070 304 E HA 0.530 4.906 4.350 0.043 0.000 0.261 304 E C -0.570 175.952 176.600 -0.130 0.000 0.926 304 E CA -0.400 55.939 56.400 -0.102 0.000 0.760 304 E CB 1.003 30.699 29.700 -0.006 0.000 1.133 304 E HN 0.604 nan 8.360 nan 0.000 0.420 305 c N 3.425 121.933 118.600 -0.153 0.000 2.562 305 c HA 0.552 5.148 4.570 0.043 0.000 0.332 305 c C -2.000 172.018 174.090 -0.119 0.000 1.201 305 c CA -1.806 54.427 56.329 -0.161 0.000 1.803 305 c CB 1.014 43.413 42.510 -0.185 0.000 2.328 305 c HN 0.578 nan 8.230 nan 0.000 0.500 306 P HA 0.135 nan 4.420 nan 0.000 0.272 306 P C -0.863 176.454 177.300 0.028 0.000 1.254 306 P CA -0.200 62.862 63.100 -0.063 0.000 0.795 306 P CB 0.361 32.083 31.700 0.035 0.000 1.022 307 K N 0.847 121.135 120.400 -0.187 0.000 2.339 307 K HA 0.138 4.484 4.320 0.043 0.000 0.286 307 K C -0.283 176.317 176.600 -0.001 0.000 1.050 307 K CA -0.196 55.960 56.287 -0.219 0.000 0.956 307 K CB -0.375 31.627 32.500 -0.829 0.000 0.990 307 K HN 0.451 nan 8.250 nan 0.000 0.475 308 Y N 3.220 123.423 120.300 -0.161 0.000 2.442 308 Y HA 0.200 4.776 4.550 0.044 0.000 0.330 308 Y C -0.002 175.829 175.900 -0.116 0.000 1.129 308 Y CA -0.388 57.481 58.100 -0.386 0.000 1.365 308 Y CB 0.502 38.797 38.460 -0.275 0.000 1.233 308 Y HN 0.315 nan 8.280 nan 0.000 0.529 309 V N 3.144 122.593 119.914 -0.774 0.000 3.040 309 V HA 0.533 4.679 4.120 0.043 0.000 0.312 309 V C -0.728 174.956 176.094 -0.683 0.000 1.115 309 V CA -1.521 60.472 62.300 -0.511 0.000 0.998 309 V CB 2.214 33.856 31.823 -0.301 0.000 1.042 309 V HN 0.689 nan 8.190 nan 0.000 0.433 310 K N 1.987 122.164 120.400 -0.372 0.000 2.765 310 K HA 0.513 4.859 4.320 0.043 0.000 0.246 310 K C -0.310 176.187 176.600 -0.170 0.000 1.254 310 K CA 0.023 56.158 56.287 -0.254 0.000 1.219 310 K CB 0.432 32.860 32.500 -0.120 0.000 1.747 310 K HN 0.809 nan 8.250 nan 0.000 0.372 311 S N 0.238 115.823 115.700 -0.193 0.000 2.536 311 S HA 0.228 4.724 4.470 0.043 0.000 0.298 311 S C 0.092 174.633 174.600 -0.097 0.000 1.083 311 S CA -0.869 57.253 58.200 -0.131 0.000 0.995 311 S CB 1.759 64.869 63.200 -0.149 0.000 1.058 311 S HN 0.310 nan 8.310 nan 0.000 0.488 312 D N 0.720 121.084 120.400 -0.060 0.000 2.346 312 D HA 0.136 4.802 4.640 0.043 0.000 0.206 312 D C 0.424 176.713 176.300 -0.020 0.000 1.001 312 D CA 0.632 54.613 54.000 -0.031 0.000 0.871 312 D CB 0.438 41.226 40.800 -0.019 0.000 0.943 312 D HN 0.316 nan 8.370 nan 0.000 0.518 313 R N 0.088 120.570 120.500 -0.030 0.000 2.563 313 R HA 0.335 4.701 4.340 0.043 0.000 0.262 313 R C -1.819 174.465 176.300 -0.027 0.000 1.128 313 R CA -0.382 55.709 56.100 -0.016 0.000 0.969 313 R CB 1.013 31.305 30.300 -0.013 0.000 1.251 313 R HN -0.131 nan 8.270 nan 0.000 0.442 314 L N 5.100 126.319 121.223 -0.007 0.000 2.481 314 L HA 0.402 4.768 4.340 0.043 0.000 0.255 314 L C -0.974 175.910 176.870 0.023 0.000 1.192 314 L CA -0.815 54.021 54.840 -0.006 0.000 0.924 314 L CB 1.858 43.914 42.059 -0.005 0.000 1.179 314 L HN 0.241 nan 8.230 nan 0.000 0.491 315 V N 3.263 123.186 119.914 0.015 0.000 2.347 315 V HA 0.355 4.501 4.120 0.043 0.000 0.280 315 V C 0.371 176.484 176.094 0.031 0.000 1.021 315 V CA -0.370 61.947 62.300 0.029 0.000 0.847 315 V CB 1.935 33.772 31.823 0.023 0.000 0.990 315 V HN 0.481 nan 8.190 nan 0.000 0.444 316 L N 4.530 125.781 121.223 0.047 0.000 2.290 316 L HA 0.547 4.913 4.340 0.043 0.000 0.284 316 L C 0.967 177.874 176.870 0.062 0.000 1.078 316 L CA -0.215 54.655 54.840 0.050 0.000 0.815 316 L CB 1.246 43.340 42.059 0.059 0.000 1.162 316 L HN 0.778 nan 8.230 nan 0.000 0.435 317 A N 2.458 125.311 122.820 0.056 0.000 2.511 317 A HA 0.327 4.673 4.320 0.043 0.000 0.242 317 A C 0.999 178.648 177.584 0.108 0.000 1.069 317 A CA 0.343 52.423 52.037 0.073 0.000 0.763 317 A CB 0.274 19.308 19.000 0.056 0.000 1.001 317 A HN 0.900 nan 8.150 nan 0.000 0.498 318 T N 0.517 115.163 114.554 0.153 0.000 3.058 318 T HA 0.367 4.743 4.350 0.043 0.000 0.247 318 T C 1.169 176.004 174.700 0.225 0.000 0.987 318 T CA 0.631 62.862 62.100 0.218 0.000 1.062 318 T CB -0.596 68.427 68.868 0.259 0.000 1.048 318 T HN 1.019 nan 8.240 nan 0.000 0.468 319 G N 2.235 111.147 108.800 0.186 0.000 2.516 319 G HA2 0.601 4.587 3.960 0.043 0.000 0.276 319 G HA3 0.601 4.587 3.960 0.043 0.000 0.276 319 G C -0.142 174.482 174.900 -0.460 0.000 1.390 319 G CA -0.736 44.288 45.100 -0.126 0.000 1.050 319 G HN 0.722 nan 8.290 nan 0.000 0.519 320 L N -2.507 118.285 121.223 -0.720 0.000 2.376 320 L HA 0.696 5.062 4.340 0.043 0.000 0.267 320 L C 0.854 177.586 176.870 -0.230 0.000 1.035 320 L CA -1.320 53.190 54.840 -0.550 0.000 0.800 320 L CB 0.870 42.500 42.059 -0.716 0.000 1.290 320 L HN 0.481 nan 8.230 nan 0.000 0.462 321 R N 1.248 121.646 120.500 -0.171 0.000 2.538 321 R HA -0.034 4.332 4.340 0.043 0.000 0.282 321 R C -0.487 175.765 176.300 -0.080 0.000 1.009 321 R CA 0.013 56.048 56.100 -0.108 0.000 1.063 321 R CB 0.145 30.382 30.300 -0.105 0.000 0.945 321 R HN 0.764 nan 8.270 nan 0.000 0.414 322 N N 3.746 122.413 118.700 -0.055 0.000 2.437 322 N HA 0.117 4.883 4.740 0.043 0.000 0.243 322 N C -1.326 174.175 175.510 -0.016 0.000 1.041 322 N CA -0.367 52.660 53.050 -0.039 0.000 0.940 322 N CB 1.245 39.694 38.487 -0.064 0.000 1.133 322 N HN 0.344 nan 8.380 nan 0.000 0.506 323 V N 5.605 125.533 119.914 0.025 0.000 2.205 323 V HA 0.352 4.498 4.120 0.043 0.000 0.263 323 V C -2.123 173.966 176.094 -0.008 0.000 1.138 323 V CA -1.619 60.697 62.300 0.026 0.000 1.059 323 V CB 0.256 32.135 31.823 0.093 0.000 1.232 323 V HN 0.567 nan 8.190 nan 0.000 0.469 324 P HA 0.233 nan 4.420 nan 0.000 0.271 324 P C -0.271 177.017 177.300 -0.020 0.000 1.216 324 P CA 0.233 63.312 63.100 -0.035 0.000 0.771 324 P CB 0.887 32.564 31.700 -0.038 0.000 0.864 331 L N 0.028 121.201 121.223 -0.083 0.000 2.191 331 L HA 0.036 4.402 4.340 0.043 0.000 0.212 331 L C 1.877 178.454 176.870 -0.488 0.000 1.103 331 L CA 1.301 55.953 54.840 -0.313 0.000 0.769 331 L CB -0.204 41.573 42.059 -0.470 0.000 0.908 331 L HN 0.526 nan 8.230 nan 0.000 0.438 332 F N -1.286 118.632 119.950 -0.053 0.000 2.678 332 F HA 0.293 4.845 4.527 0.043 0.000 0.305 332 F C 1.756 177.537 175.800 -0.031 0.000 1.090 332 F CA 0.471 58.447 58.000 -0.040 0.000 1.272 332 F CB 0.412 39.377 39.000 -0.060 0.000 1.060 332 F HN 0.071 nan 8.300 nan 0.000 0.576 333 G N 0.405 109.230 108.800 0.041 0.000 2.179 333 G HA2 -0.329 3.657 3.960 0.043 0.000 0.260 333 G HA3 -0.329 3.657 3.960 0.043 0.000 0.260 333 G C 1.100 175.933 174.900 -0.112 0.000 0.977 333 G CA 0.511 45.627 45.100 0.026 0.000 0.641 333 G HN 0.546 nan 8.290 nan 0.000 0.533 334 A N -0.278 122.364 122.820 -0.297 0.000 1.909 334 A HA 0.664 5.010 4.320 0.043 0.000 0.210 334 A C 1.210 178.437 177.584 -0.594 0.000 1.273 334 A CA 0.755 52.310 52.037 -0.804 0.000 0.654 334 A CB 0.051 18.657 19.000 -0.657 0.000 0.945 334 A HN 0.693 nan 8.150 nan 0.000 0.471 335 I N 0.442 120.712 120.570 -0.500 0.000 2.618 335 I HA 0.209 4.405 4.170 0.043 0.000 0.284 335 I C 1.350 177.275 176.117 -0.319 0.000 1.146 335 I CA 0.612 61.537 61.300 -0.625 0.000 1.425 335 I CB 0.704 38.270 38.000 -0.723 0.000 1.383 335 I HN 0.601 nan 8.210 nan 0.000 0.562 336 A N 4.371 127.099 122.820 -0.153 0.000 2.798 336 A HA -0.186 4.160 4.320 0.043 0.000 0.282 336 A C 0.892 178.425 177.584 -0.085 0.000 1.464 336 A CA 1.207 53.205 52.037 -0.064 0.000 0.844 336 A CB -2.080 16.877 19.000 -0.072 0.000 1.006 336 A HN 1.057 nan 8.150 nan 0.000 0.577 337 G N -1.343 107.375 108.800 -0.137 0.000 3.244 337 G HA2 0.500 4.486 3.960 0.043 0.000 0.197 337 G HA3 0.500 4.486 3.960 0.043 0.000 0.197 337 G C 0.669 175.519 174.900 -0.083 0.000 1.531 337 G CA 0.245 45.277 45.100 -0.113 0.000 0.747 337 G HN 1.075 nan 8.290 nan 0.000 0.763 338 F N 0.635 120.533 119.950 -0.087 0.000 2.407 338 F HA 0.421 4.974 4.527 0.043 0.000 0.299 338 F C 0.860 176.603 175.800 -0.095 0.000 1.097 338 F CA -0.125 57.812 58.000 -0.105 0.000 1.422 338 F CB -0.313 38.593 39.000 -0.157 0.000 1.067 338 F HN -0.112 nan 8.300 nan 0.000 0.539 339 I N 2.154 122.425 120.570 -0.499 0.000 2.282 339 I HA 0.131 4.327 4.170 0.043 0.000 0.290 339 I C 0.688 176.753 176.117 -0.086 0.000 1.090 339 I CA -0.094 61.064 61.300 -0.236 0.000 1.231 339 I CB 0.830 38.661 38.000 -0.282 0.000 1.434 339 I HN 0.195 nan 8.210 nan 0.000 0.487 340 E N 4.050 124.223 120.200 -0.045 0.000 2.347 340 E HA 0.048 4.424 4.350 0.043 0.000 0.196 340 E C 0.996 177.592 176.600 -0.005 0.000 1.008 340 E CA 0.122 56.513 56.400 -0.015 0.000 0.852 340 E CB 0.366 30.065 29.700 -0.001 0.000 0.783 340 E HN 0.804 nan 8.360 nan 0.000 0.505 341 G N -0.228 108.524 108.800 -0.079 0.000 2.692 341 G HA2 0.509 4.495 3.960 0.043 0.000 0.291 341 G HA3 0.509 4.495 3.960 0.043 0.000 0.291 341 G C -0.706 173.885 174.900 -0.515 0.000 1.423 341 G CA -0.393 44.631 45.100 -0.126 0.000 0.843 341 G HN 0.103 nan 8.290 nan 0.000 0.486 342 G N -1.354 107.194 108.800 -0.420 0.000 2.502 342 G HA2 0.524 4.510 3.960 0.043 0.000 0.305 342 G HA3 0.524 4.510 3.960 0.043 0.000 0.305 342 G C -1.189 173.569 174.900 -0.238 0.000 1.190 342 G CA -0.581 44.112 45.100 -0.679 0.000 0.933 342 G HN 0.402 nan 8.290 nan 0.000 0.503 343 W N 0.468 121.601 121.300 -0.279 0.000 2.361 343 W HA 0.412 5.098 4.660 0.043 0.000 0.314 343 W C 0.937 177.307 176.519 -0.248 0.000 1.041 343 W CA -1.028 56.204 57.345 -0.188 0.000 1.241 343 W CB 1.207 30.625 29.460 -0.069 0.000 1.279 343 W HN 0.602 nan 8.180 nan 0.000 0.436 344 Q N 1.480 121.263 119.800 -0.029 0.000 2.369 344 Q HA -0.041 4.325 4.340 0.043 0.000 0.206 344 Q C 1.907 177.804 176.000 -0.171 0.000 0.963 344 Q CA 1.147 56.871 55.803 -0.130 0.000 0.894 344 Q CB 0.178 28.857 28.738 -0.099 0.000 0.965 344 Q HN 0.751 nan 8.270 nan 0.000 0.475 345 G N 0.465 109.059 108.800 -0.344 0.000 2.744 345 G HA2 -0.054 3.932 3.960 0.043 0.000 0.211 345 G HA3 -0.054 3.932 3.960 0.043 0.000 0.211 345 G C 0.604 175.047 174.900 -0.761 0.000 1.143 345 G CA -0.232 44.442 45.100 -0.710 0.000 0.788 345 G HN 0.182 nan 8.290 nan 0.000 0.534 346 M N 2.087 121.484 119.600 -0.340 0.000 2.152 346 M HA 0.344 4.849 4.480 0.043 0.000 0.354 346 M C 1.019 177.433 176.300 0.189 0.000 1.173 346 M CA -0.548 54.761 55.300 0.015 0.000 1.110 346 M CB 1.312 34.106 32.600 0.322 0.000 1.366 346 M HN -0.041 nan 8.290 nan 0.000 0.415 347 V N 0.755 120.729 119.914 0.100 0.000 3.471 347 V HA 0.150 4.296 4.120 0.043 0.000 0.258 347 V C 0.835 176.927 176.094 -0.003 0.000 1.192 347 V CA 0.859 63.224 62.300 0.108 0.000 1.116 347 V CB -0.236 31.622 31.823 0.058 0.000 0.792 347 V HN 0.840 nan 8.190 nan 0.000 0.459 348 D N 0.549 120.951 120.400 0.002 0.000 2.395 348 D HA 0.480 5.146 4.640 0.043 0.000 0.226 348 D C 0.724 176.963 176.300 -0.101 0.000 1.146 348 D CA 0.737 54.707 54.000 -0.050 0.000 0.830 348 D CB 0.547 41.347 40.800 0.000 0.000 0.958 348 D HN 0.685 nan 8.370 nan 0.000 0.501 349 G N -1.141 107.570 108.800 -0.149 0.000 2.356 349 G HA2 0.164 4.150 3.960 0.043 0.000 0.294 349 G HA3 0.164 4.150 3.960 0.043 0.000 0.294 349 G C -0.863 173.914 174.900 -0.204 0.000 1.423 349 G CA -0.831 44.134 45.100 -0.225 0.000 0.806 349 G HN -0.059 nan 8.290 nan 0.000 0.527 350 W N -0.397 120.670 121.300 -0.388 0.000 2.523 350 W HA 0.299 4.985 4.660 0.043 0.000 0.278 350 W C -0.034 176.244 176.519 -0.401 0.000 1.236 350 W CA 0.530 57.557 57.345 -0.530 0.000 1.306 350 W CB -0.255 28.581 29.460 -1.041 0.000 1.101 350 W HN 0.388 nan 8.180 nan 0.000 0.577 351 Y N -0.990 119.467 120.300 0.262 0.000 2.553 351 Y HA 0.725 5.301 4.550 0.043 0.000 0.347 351 Y C 0.665 176.602 175.900 0.062 0.000 1.019 351 Y CA -1.350 56.825 58.100 0.124 0.000 1.032 351 Y CB 1.209 39.704 38.460 0.059 0.000 1.284 351 Y HN -0.123 nan 8.280 nan 0.000 0.466 352 G N 0.044 108.917 108.800 0.121 0.000 2.364 352 G HA2 0.470 4.456 3.960 0.043 0.000 0.286 352 G HA3 0.470 4.456 3.960 0.043 0.000 0.286 352 G C -2.457 172.399 174.900 -0.073 0.000 1.241 352 G CA -0.929 44.165 45.100 -0.010 0.000 0.887 352 G HN 0.406 nan 8.290 nan 0.000 0.484 353 Y N -0.181 120.439 120.300 0.534 0.000 2.499 353 Y HA 0.689 5.265 4.550 0.043 0.000 0.347 353 Y C -0.164 176.015 175.900 0.465 0.000 0.987 353 Y CA -1.006 57.415 58.100 0.534 0.000 1.044 353 Y CB 2.348 41.002 38.460 0.324 0.000 1.245 353 Y HN 0.618 nan 8.280 nan 0.000 0.461 354 H N 3.972 123.249 119.070 0.346 0.000 2.505 354 H HA 0.278 4.860 4.556 0.043 0.000 0.338 354 H C -1.182 174.129 175.328 -0.028 0.000 1.057 354 H CA -0.527 55.371 56.048 -0.250 0.000 1.202 354 H CB 1.031 30.212 29.762 -0.969 0.000 1.466 354 H HN 0.994 nan 8.280 nan 0.000 0.499 355 H N 2.067 120.858 119.070 -0.465 0.000 2.670 355 H HA 0.527 5.109 4.556 0.043 0.000 0.361 355 H C -1.380 173.764 175.328 -0.307 0.000 1.169 355 H CA -0.806 55.121 56.048 -0.201 0.000 1.198 355 H CB 2.162 31.848 29.762 -0.127 0.000 1.700 355 H HN 0.440 nan 8.280 nan 0.000 0.542 356 S N 2.188 117.864 115.700 -0.039 0.000 2.614 356 S HA 0.402 4.898 4.470 0.043 0.000 0.275 356 S C -1.385 173.243 174.600 0.046 0.000 1.161 356 S CA -0.714 57.447 58.200 -0.065 0.000 0.969 356 S CB 0.534 63.718 63.200 -0.026 0.000 1.059 356 S HN 0.993 nan 8.310 nan 0.000 0.482 357 N N 2.650 121.375 118.700 0.041 0.000 3.439 357 N HA 0.419 5.185 4.740 0.043 0.000 0.313 357 N C -0.123 175.383 175.510 -0.007 0.000 1.598 357 N CA -0.572 52.478 53.050 -0.000 0.000 0.830 357 N CB -0.316 38.146 38.487 -0.041 0.000 1.849 357 N HN 0.272 nan 8.380 nan 0.000 0.598 358 D N -0.382 120.007 120.400 -0.018 0.000 2.182 358 D HA -0.107 4.559 4.640 0.043 0.000 0.201 358 D C 0.910 177.206 176.300 -0.007 0.000 0.986 358 D CA 1.471 55.464 54.000 -0.012 0.000 0.847 358 D CB 0.006 40.798 40.800 -0.012 0.000 0.942 358 D HN 0.568 nan 8.370 nan 0.000 0.467 359 Q N -0.431 119.368 119.800 -0.002 0.000 2.403 359 Q HA 0.334 4.700 4.340 0.043 0.000 0.203 359 Q C 1.041 177.049 176.000 0.014 0.000 0.932 359 Q CA 0.352 56.158 55.803 0.005 0.000 0.945 359 Q CB 0.948 29.687 28.738 0.002 0.000 1.045 359 Q HN 0.199 nan 8.270 nan 0.000 0.511 360 G N 1.064 109.868 108.800 0.006 0.000 2.337 360 G HA2 -0.056 3.930 3.960 0.043 0.000 0.197 360 G HA3 -0.056 3.930 3.960 0.043 0.000 0.197 360 G C -0.921 173.916 174.900 -0.105 0.000 1.238 360 G CA -0.473 44.609 45.100 -0.031 0.000 1.119 360 G HN 0.576 nan 8.290 nan 0.000 0.514 361 S N -2.015 113.537 115.700 -0.247 0.000 2.597 361 S HA 0.786 5.282 4.470 0.043 0.000 0.274 361 S C -0.058 174.235 174.600 -0.512 0.000 1.132 361 S CA 0.560 58.337 58.200 -0.705 0.000 0.835 361 S CB 1.247 64.046 63.200 -0.670 0.000 1.092 361 S HN 2.904 nan 8.310 nan 0.000 0.457 362 G N 0.518 108.925 108.800 -0.656 0.000 3.669 362 G HA2 0.246 4.232 3.960 0.043 0.000 0.230 362 G HA3 0.246 4.232 3.960 0.043 0.000 0.230 362 G C -1.327 173.018 174.900 -0.924 0.000 2.671 362 G CA -0.622 43.745 45.100 -1.223 0.000 0.975 362 G HN 0.589 nan 8.290 nan 0.000 0.448 363 Y N 0.663 120.838 120.300 -0.209 0.000 2.377 363 Y HA 0.747 5.323 4.550 0.043 0.000 0.339 363 Y C 0.393 176.368 175.900 0.126 0.000 1.011 363 Y CA -0.301 57.794 58.100 -0.008 0.000 1.093 363 Y CB 2.491 40.972 38.460 0.035 0.000 1.201 363 Y HN 0.594 nan 8.280 nan 0.000 0.455 364 A N 1.952 125.021 122.820 0.416 0.000 2.480 364 A HA 0.758 5.104 4.320 0.043 0.000 0.289 364 A C -1.082 176.750 177.584 0.413 0.000 1.044 364 A CA -0.533 51.718 52.037 0.358 0.000 0.761 364 A CB 0.312 19.493 19.000 0.301 0.000 1.289 364 A HN 0.890 nan 8.150 nan 0.000 0.401 365 A N 1.753 124.748 122.820 0.293 0.000 2.425 365 A HA 0.485 4.831 4.320 0.043 0.000 0.249 365 A C 0.176 177.923 177.584 0.270 0.000 1.084 365 A CA -0.024 52.159 52.037 0.243 0.000 0.781 365 A CB 0.175 19.253 19.000 0.129 0.000 1.019 365 A HN 0.766 nan 8.150 nan 0.000 0.490 366 D N 1.838 122.384 120.400 0.243 0.000 2.374 366 D HA 0.127 4.793 4.640 0.043 0.000 0.240 366 D C 0.690 177.103 176.300 0.188 0.000 1.229 366 D CA -0.194 53.974 54.000 0.281 0.000 0.895 366 D CB 0.653 41.594 40.800 0.236 0.000 1.046 366 D HN 0.419 nan 8.370 nan 0.000 0.498 367 K N 2.614 123.105 120.400 0.153 0.000 2.063 367 K HA -0.191 4.155 4.320 0.043 0.000 0.208 367 K C 1.740 178.394 176.600 0.090 0.000 1.048 367 K CA 1.156 57.495 56.287 0.087 0.000 0.928 367 K CB -0.040 32.501 32.500 0.069 0.000 0.713 367 K HN 0.566 nan 8.250 nan 0.000 0.442 368 E N -0.146 120.124 120.200 0.118 0.000 2.028 368 E HA -0.176 4.200 4.350 0.043 0.000 0.191 368 E C 1.773 178.457 176.600 0.140 0.000 0.988 368 E CA 1.727 58.194 56.400 0.112 0.000 0.799 368 E CB -0.104 29.661 29.700 0.109 0.000 0.755 368 E HN 0.356 nan 8.360 nan 0.000 0.447 369 S N -0.326 115.484 115.700 0.183 0.000 2.383 369 S HA -0.128 4.368 4.470 0.043 0.000 0.227 369 S C 2.127 176.936 174.600 0.349 0.000 1.026 369 S CA 1.524 59.870 58.200 0.242 0.000 0.981 369 S CB -0.710 62.632 63.200 0.238 0.000 0.818 369 S HN 0.221 nan 8.310 nan 0.000 0.472 370 T N 1.953 116.663 114.554 0.260 0.000 2.684 370 T HA -0.147 4.229 4.350 0.043 0.000 0.267 370 T C 1.970 176.722 174.700 0.086 0.000 1.036 370 T CA 1.911 64.072 62.100 0.102 0.000 1.148 370 T CB -0.497 68.319 68.868 -0.087 0.000 0.863 370 T HN 0.547 nan 8.240 nan 0.000 0.436 371 Q N 1.338 121.176 119.800 0.065 0.000 2.119 371 Q HA -0.010 4.355 4.340 0.043 0.000 0.201 371 Q C 2.130 178.201 176.000 0.118 0.000 0.972 371 Q CA 1.660 57.489 55.803 0.043 0.000 0.847 371 Q CB -0.247 28.507 28.738 0.027 0.000 0.903 371 Q HN 0.507 nan 8.270 nan 0.000 0.433 372 K N -0.623 119.874 120.400 0.163 0.000 2.063 372 K HA -0.166 4.180 4.320 0.043 0.000 0.208 372 K C 1.866 178.655 176.600 0.314 0.000 1.048 372 K CA 1.456 57.863 56.287 0.200 0.000 0.928 372 K CB -0.379 32.231 32.500 0.183 0.000 0.713 372 K HN 0.249 nan 8.250 nan 0.000 0.442 373 A N 0.328 123.395 122.820 0.410 0.000 1.902 373 A HA -0.081 4.265 4.320 0.043 0.000 0.217 373 A C 2.607 180.578 177.584 0.644 0.000 1.181 373 A CA 1.874 54.284 52.037 0.622 0.000 0.623 373 A CB -1.345 18.076 19.000 0.701 0.000 0.818 373 A HN 0.445 nan 8.150 nan 0.000 0.443 374 F N 0.282 120.498 119.950 0.443 0.000 2.134 374 F HA -0.174 4.379 4.527 0.043 0.000 0.299 374 F C 2.108 178.019 175.800 0.185 0.000 1.097 374 F CA 2.048 60.196 58.000 0.246 0.000 1.264 374 F CB -1.156 37.801 39.000 -0.073 0.000 1.001 374 F HN 0.362 nan 8.300 nan 0.000 0.479 375 D N 0.174 120.666 120.400 0.154 0.000 2.097 375 D HA -0.051 4.615 4.640 0.043 0.000 0.195 375 D C 2.557 178.914 176.300 0.095 0.000 0.989 375 D CA 1.640 55.701 54.000 0.103 0.000 0.827 375 D CB -1.263 39.590 40.800 0.087 0.000 0.966 375 D HN 0.400 nan 8.370 nan 0.000 0.456 376 G N 1.131 110.009 108.800 0.131 0.000 2.446 376 G HA2 -0.221 3.765 3.960 0.043 0.000 0.217 376 G HA3 -0.221 3.765 3.960 0.043 0.000 0.217 376 G C 1.528 176.403 174.900 -0.043 0.000 1.168 376 G CA 0.401 45.502 45.100 0.000 0.000 0.771 376 G HN 0.171 nan 8.290 nan 0.000 0.551 377 I N 1.385 122.010 120.570 0.093 0.000 2.439 377 I HA -0.052 4.143 4.170 0.043 0.000 0.251 377 I C 2.872 179.038 176.117 0.083 0.000 1.139 377 I CA 1.141 62.495 61.300 0.090 0.000 1.438 377 I CB -1.431 36.726 38.000 0.260 0.000 1.085 377 I HN 0.102 nan 8.210 nan 0.000 0.427 378 T N 1.482 116.094 114.554 0.097 0.000 2.746 378 T HA -0.133 4.243 4.350 0.043 0.000 0.267 378 T C 1.751 176.467 174.700 0.027 0.000 1.039 378 T CA 1.320 63.456 62.100 0.060 0.000 1.142 378 T CB -0.211 68.687 68.868 0.050 0.000 0.866 378 T HN 0.270 nan 8.240 nan 0.000 0.444 379 N N 0.983 119.690 118.700 0.011 0.000 2.166 379 N HA -0.069 4.697 4.740 0.043 0.000 0.186 379 N C 1.816 177.314 175.510 -0.020 0.000 1.019 379 N CA 0.936 53.981 53.050 -0.009 0.000 0.856 379 N CB -0.227 38.247 38.487 -0.022 0.000 0.993 379 N HN 0.480 nan 8.380 nan 0.000 0.426 380 K N 1.135 121.514 120.400 -0.035 0.000 2.002 380 K HA -0.059 4.287 4.320 0.043 0.000 0.209 380 K C 1.852 178.449 176.600 -0.005 0.000 1.048 380 K CA 1.012 57.275 56.287 -0.039 0.000 0.930 380 K CB -0.050 32.406 32.500 -0.074 0.000 0.714 380 K HN -0.135 nan 8.250 nan 0.000 0.438 381 V N 2.122 122.044 119.914 0.014 0.000 2.287 381 V HA -0.296 3.849 4.120 0.043 0.000 0.248 381 V C 1.892 177.995 176.094 0.015 0.000 1.053 381 V CA 2.356 64.672 62.300 0.027 0.000 1.027 381 V CB -0.834 31.014 31.823 0.042 0.000 0.646 381 V HN 0.461 nan 8.190 nan 0.000 0.447 382 N N -0.213 118.492 118.700 0.009 0.000 2.149 382 N HA -0.170 4.596 4.740 0.043 0.000 0.188 382 N C 2.038 177.546 175.510 -0.004 0.000 1.019 382 N CA 1.434 54.484 53.050 0.001 0.000 0.857 382 N CB -0.179 38.309 38.487 0.000 0.000 0.997 382 N HN 0.362 nan 8.380 nan 0.000 0.426 383 S N 0.389 116.087 115.700 -0.003 0.000 2.353 383 S HA -0.105 4.391 4.470 0.043 0.000 0.222 383 S C 2.183 176.786 174.600 0.004 0.000 1.035 383 S CA 0.857 59.056 58.200 -0.002 0.000 1.025 383 S CB -0.321 62.876 63.200 -0.005 0.000 0.902 383 S HN 0.109 nan 8.310 nan 0.000 0.440 384 V N 1.735 121.657 119.914 0.013 0.000 2.392 384 V HA -0.177 3.968 4.120 0.043 0.000 0.249 384 V C 1.955 178.040 176.094 -0.014 0.000 1.059 384 V CA 1.562 63.878 62.300 0.027 0.000 1.051 384 V CB -0.612 31.243 31.823 0.054 0.000 0.658 384 V HN 0.437 nan 8.190 nan 0.000 0.455 385 I N -0.673 119.881 120.570 -0.027 0.000 2.296 385 I HA -0.127 4.069 4.170 0.043 0.000 0.242 385 I C 2.467 178.542 176.117 -0.071 0.000 1.087 385 I CA 1.256 62.518 61.300 -0.064 0.000 1.393 385 I CB -0.269 37.707 38.000 -0.040 0.000 1.093 385 I HN 0.282 nan 8.210 nan 0.000 0.421 386 E N 0.733 120.909 120.200 -0.041 0.000 2.208 386 E HA -0.137 4.239 4.350 0.043 0.000 0.193 386 E C 1.746 178.326 176.600 -0.033 0.000 0.988 386 E CA 0.601 56.980 56.400 -0.035 0.000 0.828 386 E CB 0.172 29.860 29.700 -0.020 0.000 0.763 386 E HN 0.234 nan 8.360 nan 0.000 0.478 387 K N 0.318 120.704 120.400 -0.024 0.000 2.504 387 K HA -0.006 4.340 4.320 0.043 0.000 0.195 387 K C 0.732 177.321 176.600 -0.019 0.000 1.036 387 K CA 0.168 56.450 56.287 -0.008 0.000 0.984 387 K CB -0.178 32.331 32.500 0.015 0.000 0.788 387 K HN 0.127 nan 8.250 nan 0.000 0.488 388 M N 2.365 121.922 119.600 -0.070 0.000 2.194 388 M HA 0.036 4.542 4.480 0.043 0.000 0.347 388 M C -0.140 176.104 176.300 -0.093 0.000 1.439 388 M CA -0.039 55.191 55.300 -0.117 0.000 1.131 388 M CB 0.051 32.488 32.600 -0.272 0.000 1.733 388 M HN -0.022 nan 8.290 nan 0.000 0.467 389 N N 3.177 121.849 118.700 -0.046 0.000 2.497 389 N HA 0.115 4.881 4.740 0.043 0.000 0.271 389 N C -1.232 174.238 175.510 -0.066 0.000 1.142 389 N CA 0.215 53.245 53.050 -0.032 0.000 0.965 389 N CB 0.670 39.165 38.487 0.013 0.000 1.077 389 N HN 0.740 nan 8.380 nan 0.000 0.462 390 T N 2.016 116.534 114.554 -0.061 0.000 2.861 390 T HA 0.313 4.689 4.350 0.043 0.000 0.287 390 T C -1.135 173.546 174.700 -0.031 0.000 1.003 390 T CA -0.668 61.388 62.100 -0.073 0.000 0.977 390 T CB 1.147 69.960 68.868 -0.092 0.000 0.996 390 T HN 0.618 nan 8.240 nan 0.000 0.448 391 Q N 3.109 122.894 119.800 -0.025 0.000 2.456 391 Q HA 0.491 4.857 4.340 0.043 0.000 0.283 391 Q C -0.982 175.042 176.000 0.042 0.000 1.084 391 Q CA -1.078 54.740 55.803 0.026 0.000 0.801 391 Q CB 1.743 30.505 28.738 0.039 0.000 1.434 391 Q HN 0.638 nan 8.270 nan 0.000 0.419 392 F N 1.290 121.218 119.950 -0.037 0.000 2.602 392 F HA 0.079 4.630 4.527 0.041 0.000 0.385 392 F C -0.317 175.464 175.800 -0.032 0.000 1.063 392 F CA 1.137 59.114 58.000 -0.039 0.000 1.233 392 F CB 0.487 39.468 39.000 -0.032 0.000 1.067 392 F HN 0.559 nan 8.300 nan 0.000 0.564 393 E N 3.448 123.297 120.200 -0.585 0.000 2.372 393 E HA 0.606 4.982 4.350 0.043 0.000 0.279 393 E C -1.554 174.738 176.600 -0.514 0.000 0.946 393 E CA -1.110 55.084 56.400 -0.344 0.000 0.769 393 E CB 1.846 31.447 29.700 -0.165 0.000 1.230 393 E HN 0.612 nan 8.360 nan 0.000 0.442 394 A N 2.234 124.902 122.820 -0.252 0.000 2.267 394 A HA 0.430 4.776 4.320 0.043 0.000 0.315 394 A C 0.522 178.050 177.584 -0.094 0.000 1.297 394 A CA -0.524 51.398 52.037 -0.192 0.000 0.865 394 A CB 0.568 19.519 19.000 -0.081 0.000 1.165 394 A HN 0.428 nan 8.150 nan 0.000 0.513 395 V N 2.951 122.806 119.914 -0.098 0.000 2.379 395 V HA -0.025 4.121 4.120 0.043 0.000 0.245 395 V C 1.854 177.943 176.094 -0.009 0.000 1.044 395 V CA 1.731 64.009 62.300 -0.036 0.000 1.036 395 V CB -0.927 30.874 31.823 -0.038 0.000 0.664 395 V HN 0.918 nan 8.190 nan 0.000 0.453 396 G N 1.737 110.518 108.800 -0.032 0.000 2.365 396 G HA2 0.333 4.319 3.960 0.043 0.000 0.249 396 G HA3 0.333 4.319 3.960 0.043 0.000 0.249 396 G C -0.271 174.597 174.900 -0.053 0.000 1.288 396 G CA -0.079 45.007 45.100 -0.024 0.000 0.887 396 G HN 0.182 nan 8.290 nan 0.000 0.524 397 K N 1.805 122.157 120.400 -0.081 0.000 2.340 397 K HA 0.433 4.778 4.320 0.043 0.000 0.244 397 K C -0.482 175.861 176.600 -0.427 0.000 0.973 397 K CA -0.827 55.297 56.287 -0.271 0.000 0.828 397 K CB 2.456 34.741 32.500 -0.357 0.000 1.226 397 K HN 0.473 nan 8.250 nan 0.000 0.437 398 E N 1.723 121.569 120.200 -0.590 0.000 2.151 398 E HA 0.437 4.813 4.350 0.043 0.000 0.275 398 E C -0.784 175.381 176.600 -0.725 0.000 0.936 398 E CA -0.483 55.629 56.400 -0.480 0.000 0.777 398 E CB 0.931 30.443 29.700 -0.313 0.000 1.108 398 E HN 0.276 nan 8.360 nan 0.000 0.401 399 F N 0.315 120.265 119.950 -0.001 0.000 2.565 399 F HA 0.222 4.765 4.527 0.027 0.000 0.313 399 F C 0.971 176.789 175.800 0.030 0.000 1.091 399 F CA -0.937 57.072 58.000 0.015 0.000 0.915 399 F CB 1.567 40.577 39.000 0.017 0.000 1.208 399 F HN 0.264 nan 8.300 nan 0.000 0.453 400 S N 1.080 116.918 115.700 0.230 0.000 2.641 400 S HA 0.113 4.609 4.470 0.043 0.000 0.261 400 S C 0.999 175.686 174.600 0.146 0.000 1.257 400 S CA -0.210 58.090 58.200 0.168 0.000 0.983 400 S CB 0.582 63.877 63.200 0.158 0.000 0.990 400 S HN 0.756 nan 8.310 nan 0.000 0.572 401 N N 0.267 119.035 118.700 0.113 0.000 2.494 401 N HA -0.037 4.729 4.740 0.043 0.000 0.182 401 N C 0.935 176.485 175.510 0.067 0.000 1.076 401 N CA 0.585 53.685 53.050 0.084 0.000 0.908 401 N CB -0.601 37.928 38.487 0.071 0.000 0.967 401 N HN 0.659 nan 8.380 nan 0.000 0.449 402 L N 0.118 121.385 121.223 0.075 0.000 2.685 402 L HA 0.274 4.639 4.340 0.043 0.000 0.233 402 L C 0.333 177.236 176.870 0.056 0.000 1.173 402 L CA 0.125 55.000 54.840 0.058 0.000 0.961 402 L CB 0.056 42.151 42.059 0.059 0.000 1.217 402 L HN 0.024 nan 8.230 nan 0.000 0.478 403 E N -0.379 119.861 120.200 0.066 0.000 2.989 403 E HA 0.133 4.509 4.350 0.043 0.000 0.207 403 E C 0.949 177.526 176.600 -0.038 0.000 0.989 403 E CA -0.298 56.131 56.400 0.048 0.000 1.186 403 E CB 0.547 30.340 29.700 0.155 0.000 1.141 403 E HN 0.182 nan 8.360 nan 0.000 0.454 404 R N 0.350 120.830 120.500 -0.034 0.000 2.092 404 R HA -0.032 4.334 4.340 0.043 0.000 0.231 404 R C 1.848 178.072 176.300 -0.126 0.000 1.119 404 R CA 0.997 57.054 56.100 -0.071 0.000 0.970 404 R CB -0.209 30.072 30.300 -0.031 0.000 0.864 404 R HN 0.218 nan 8.270 nan 0.000 0.440 405 R N 0.372 120.813 120.500 -0.098 0.000 2.075 405 R HA -0.083 4.283 4.340 0.043 0.000 0.232 405 R C 2.275 178.475 176.300 -0.167 0.000 1.126 405 R CA 0.947 56.985 56.100 -0.104 0.000 0.963 405 R CB -0.520 29.743 30.300 -0.062 0.000 0.858 405 R HN 0.035 nan 8.270 nan 0.000 0.435 406 L N 1.579 122.681 121.223 -0.201 0.000 2.046 406 L HA -0.174 4.192 4.340 0.043 0.000 0.208 406 L C 2.130 178.585 176.870 -0.692 0.000 1.077 406 L CA 1.856 56.513 54.840 -0.305 0.000 0.747 406 L CB -0.529 41.419 42.059 -0.186 0.000 0.896 406 L HN 0.164 nan 8.230 nan 0.000 0.432 407 E N -0.928 118.724 120.200 -0.914 0.000 2.110 407 E HA -0.289 4.087 4.350 0.043 0.000 0.193 407 E C 1.957 178.292 176.600 -0.442 0.000 0.988 407 E CA 1.333 57.081 56.400 -1.086 0.000 0.804 407 E CB -0.107 29.257 29.700 -0.559 0.000 0.745 407 E HN 0.592 nan 8.360 nan 0.000 0.458 408 N N -0.242 118.292 118.700 -0.277 0.000 2.270 408 N HA -0.139 4.627 4.740 0.043 0.000 0.181 408 N C 1.670 177.106 175.510 -0.123 0.000 1.016 408 N CA 0.597 53.559 53.050 -0.147 0.000 0.870 408 N CB -0.080 38.344 38.487 -0.105 0.000 0.979 408 N HN 0.171 nan 8.380 nan 0.000 0.431 409 L N 0.885 122.019 121.223 -0.148 0.000 2.027 409 L HA -0.010 4.356 4.340 0.043 0.000 0.206 409 L C 1.863 178.700 176.870 -0.054 0.000 1.074 409 L CA 1.673 56.459 54.840 -0.090 0.000 0.745 409 L CB -1.438 40.572 42.059 -0.082 0.000 0.898 409 L HN 0.251 nan 8.230 nan 0.000 0.433 410 N N -0.139 118.510 118.700 -0.085 0.000 2.061 410 N HA -0.303 4.463 4.740 0.043 0.000 0.193 410 N C 2.011 177.550 175.510 0.049 0.000 1.030 410 N CA 2.060 55.129 53.050 0.033 0.000 0.856 410 N CB -0.272 38.285 38.487 0.116 0.000 1.023 410 N HN 0.415 nan 8.380 nan 0.000 0.424 411 K N 0.361 120.761 120.400 0.000 0.000 2.097 411 K HA -0.169 4.177 4.320 0.043 0.000 0.206 411 K C 1.978 178.589 176.600 0.018 0.000 1.049 411 K CA 1.221 57.520 56.287 0.022 0.000 0.933 411 K CB -0.124 32.373 32.500 -0.004 0.000 0.717 411 K HN 0.110 nan 8.250 nan 0.000 0.442 412 K N 0.587 120.980 120.400 -0.011 0.000 2.097 412 K HA -0.103 4.243 4.320 0.043 0.000 0.205 412 K C 2.194 178.776 176.600 -0.030 0.000 1.050 412 K CA 1.367 57.637 56.287 -0.027 0.000 0.938 412 K CB -0.054 32.419 32.500 -0.046 0.000 0.718 412 K HN 0.172 nan 8.250 nan 0.000 0.442 413 M N 0.434 120.037 119.600 0.004 0.000 2.099 413 M HA -0.180 4.326 4.480 0.043 0.000 0.262 413 M C 1.410 177.790 176.300 0.133 0.000 1.067 413 M CA 1.657 56.973 55.300 0.027 0.000 1.124 413 M CB 0.034 32.714 32.600 0.133 0.000 1.353 413 M HN 0.081 nan 8.290 nan 0.000 0.410 414 E N 0.721 121.029 120.200 0.180 0.000 2.072 414 E HA -0.183 4.193 4.350 0.043 0.000 0.191 414 E C 1.658 178.372 176.600 0.189 0.000 0.985 414 E CA 1.341 57.883 56.400 0.238 0.000 0.801 414 E CB -0.584 29.219 29.700 0.171 0.000 0.750 414 E HN 0.577 nan 8.360 nan 0.000 0.452 415 D N 0.149 120.608 120.400 0.098 0.000 2.144 415 D HA -0.103 4.563 4.640 0.043 0.000 0.199 415 D C 1.937 178.251 176.300 0.024 0.000 0.984 415 D CA 1.354 55.393 54.000 0.065 0.000 0.834 415 D CB -0.537 40.278 40.800 0.025 0.000 0.955 415 D HN 0.294 nan 8.370 nan 0.000 0.465 416 G N -0.175 108.593 108.800 -0.054 0.000 2.404 416 G HA2 -0.232 3.754 3.960 0.043 0.000 0.215 416 G HA3 -0.232 3.754 3.960 0.043 0.000 0.215 416 G C 1.392 176.178 174.900 -0.189 0.000 1.174 416 G CA 0.198 45.188 45.100 -0.182 0.000 0.780 416 G HN 0.176 nan 8.290 nan 0.000 0.537 417 F N 0.215 120.201 119.950 0.061 0.000 2.146 417 F HA 0.080 4.631 4.527 0.040 0.000 0.298 417 F C 2.407 178.327 175.800 0.199 0.000 1.096 417 F CA 0.621 58.685 58.000 0.106 0.000 1.275 417 F CB -0.717 38.421 39.000 0.230 0.000 1.008 417 F HN 0.102 nan 8.300 nan 0.000 0.480 418 L N 0.365 121.801 121.223 0.356 0.000 2.043 418 L HA -0.240 4.126 4.340 0.043 0.000 0.212 418 L C 1.852 178.822 176.870 0.166 0.000 1.075 418 L CA 1.973 56.980 54.840 0.278 0.000 0.752 418 L CB -0.930 41.263 42.059 0.224 0.000 0.891 418 L HN -0.015 nan 8.230 nan 0.000 0.432 419 D N -1.024 119.426 120.400 0.084 0.000 2.097 419 D HA -0.137 4.529 4.640 0.043 0.000 0.197 419 D C 2.347 178.665 176.300 0.030 0.000 0.984 419 D CA 1.590 55.605 54.000 0.024 0.000 0.826 419 D CB -0.324 40.449 40.800 -0.045 0.000 0.973 419 D HN 0.260 nan 8.370 nan 0.000 0.460 420 V N -0.086 119.817 119.914 -0.018 0.000 2.261 420 V HA -0.231 3.915 4.120 0.043 0.000 0.246 420 V C 2.151 178.239 176.094 -0.010 0.000 1.047 420 V CA 1.549 63.797 62.300 -0.087 0.000 1.015 420 V CB -0.628 31.044 31.823 -0.251 0.000 0.642 420 V HN 0.303 nan 8.190 nan 0.000 0.446 421 W N -0.021 121.358 121.300 0.133 0.000 2.388 421 W HA -0.129 4.556 4.660 0.042 0.000 0.294 421 W C 2.657 179.133 176.519 -0.073 0.000 1.212 421 W CA 1.296 58.702 57.345 0.101 0.000 1.271 421 W CB -0.693 28.879 29.460 0.187 0.000 1.126 421 W HN 0.127 nan 8.180 nan 0.000 0.535 422 T N -0.252 114.395 114.554 0.155 0.000 2.674 422 T HA -0.325 4.051 4.350 0.043 0.000 0.265 422 T C 1.356 176.063 174.700 0.012 0.000 1.039 422 T CA 1.721 63.819 62.100 -0.003 0.000 1.150 422 T CB -0.897 67.971 68.868 -0.000 0.000 0.864 422 T HN 0.124 nan 8.240 nan 0.000 0.427 423 Y N 2.645 122.913 120.300 -0.053 0.000 2.128 423 Y HA -0.151 4.425 4.550 0.044 0.000 0.284 423 Y C 2.347 178.214 175.900 -0.056 0.000 1.154 423 Y CA 1.254 59.320 58.100 -0.057 0.000 1.149 423 Y CB -0.507 37.921 38.460 -0.053 0.000 0.976 423 Y HN 0.158 nan 8.280 nan 0.000 0.505 424 N N 0.010 118.744 118.700 0.056 0.000 2.270 424 N HA -0.119 4.647 4.740 0.043 0.000 0.181 424 N C 1.908 177.378 175.510 -0.066 0.000 1.016 424 N CA 1.129 54.172 53.050 -0.012 0.000 0.870 424 N CB -0.388 38.145 38.487 0.076 0.000 0.979 424 N HN 0.481 nan 8.380 nan 0.000 0.431 425 A N 1.835 124.555 122.820 -0.166 0.000 1.898 425 A HA -0.100 4.246 4.320 0.043 0.000 0.216 425 A C 2.086 179.514 177.584 -0.259 0.000 1.181 425 A CA 1.026 52.815 52.037 -0.414 0.000 0.620 425 A CB -0.233 18.102 19.000 -1.108 0.000 0.819 425 A HN 0.167 nan 8.150 nan 0.000 0.442 426 E N -0.439 119.620 120.200 -0.236 0.000 2.077 426 E HA -0.152 4.224 4.350 0.043 0.000 0.193 426 E C 1.853 178.344 176.600 -0.181 0.000 0.989 426 E CA 0.942 57.229 56.400 -0.189 0.000 0.800 426 E CB -0.314 29.283 29.700 -0.173 0.000 0.746 426 E HN 0.418 nan 8.360 nan 0.000 0.452 427 L N 0.762 121.836 121.223 -0.249 0.000 2.156 427 L HA -0.097 4.269 4.340 0.043 0.000 0.208 427 L C 2.342 179.133 176.870 -0.132 0.000 1.095 427 L CA 0.838 55.534 54.840 -0.240 0.000 0.770 427 L CB -0.906 40.923 42.059 -0.384 0.000 0.914 427 L HN 0.136 nan 8.230 nan 0.000 0.439 428 L N -1.138 120.028 121.223 -0.094 0.000 2.017 428 L HA -0.153 4.213 4.340 0.043 0.000 0.208 428 L C 2.401 179.260 176.870 -0.019 0.000 1.073 428 L CA 1.697 56.522 54.840 -0.025 0.000 0.745 428 L CB -0.761 41.322 42.059 0.040 0.000 0.894 428 L HN 0.032 nan 8.230 nan 0.000 0.432 429 V N -0.145 119.750 119.914 -0.032 0.000 2.295 429 V HA -0.319 3.827 4.120 0.043 0.000 0.246 429 V C 2.643 178.720 176.094 -0.029 0.000 1.049 429 V CA 2.123 64.412 62.300 -0.019 0.000 1.024 429 V CB -0.599 31.207 31.823 -0.029 0.000 0.648 429 V HN 0.467 nan 8.190 nan 0.000 0.447 430 L N -1.294 119.897 121.223 -0.052 0.000 1.989 430 L HA -0.265 4.101 4.340 0.043 0.000 0.211 430 L C 2.569 179.417 176.870 -0.037 0.000 1.071 430 L CA 2.028 56.839 54.840 -0.049 0.000 0.749 430 L CB -0.540 41.476 42.059 -0.071 0.000 0.890 430 L HN 0.306 nan 8.230 nan 0.000 0.431 431 M N -0.842 118.733 119.600 -0.042 0.000 2.086 431 M HA -0.191 4.315 4.480 0.043 0.000 0.261 431 M C 2.260 178.550 176.300 -0.017 0.000 1.067 431 M CA 1.585 56.867 55.300 -0.030 0.000 1.116 431 M CB -0.287 32.293 32.600 -0.033 0.000 1.348 431 M HN 0.123 nan 8.290 nan 0.000 0.407 432 E N 0.174 120.366 120.200 -0.012 0.000 2.204 432 E HA -0.113 4.262 4.350 0.043 0.000 0.194 432 E C 1.616 178.215 176.600 -0.003 0.000 0.989 432 E CA 0.878 57.273 56.400 -0.008 0.000 0.824 432 E CB -0.473 29.226 29.700 -0.001 0.000 0.756 432 E HN 0.480 nan 8.360 nan 0.000 0.477 433 N N 0.931 119.631 118.700 -0.000 0.000 2.188 433 N HA -0.143 4.623 4.740 0.043 0.000 0.184 433 N C 1.763 177.279 175.510 0.009 0.000 1.018 433 N CA 0.794 53.849 53.050 0.009 0.000 0.858 433 N CB -0.171 38.319 38.487 0.004 0.000 0.989 433 N HN 0.158 nan 8.380 nan 0.000 0.426 434 E N 1.151 121.351 120.200 0.001 0.000 2.077 434 E HA -0.034 4.342 4.350 0.043 0.000 0.193 434 E C 1.834 178.447 176.600 0.021 0.000 0.989 434 E CA 1.129 57.532 56.400 0.004 0.000 0.800 434 E CB 0.098 29.795 29.700 -0.005 0.000 0.746 434 E HN 0.263 nan 8.360 nan 0.000 0.452 435 R N -0.804 119.707 120.500 0.017 0.000 2.115 435 R HA -0.037 4.329 4.340 0.043 0.000 0.230 435 R C 2.352 178.678 176.300 0.043 0.000 1.111 435 R CA 1.558 57.676 56.100 0.030 0.000 0.976 435 R CB -0.385 29.916 30.300 0.001 0.000 0.870 435 R HN 0.159 nan 8.270 nan 0.000 0.445 436 T N 1.469 116.037 114.554 0.023 0.000 2.777 436 T HA -0.074 4.302 4.350 0.043 0.000 0.266 436 T C 1.665 176.410 174.700 0.076 0.000 1.040 436 T CA 0.907 63.026 62.100 0.032 0.000 1.141 436 T CB -0.061 68.829 68.868 0.038 0.000 0.868 436 T HN -0.025 nan 8.240 nan 0.000 0.444 437 L N 1.582 122.852 121.223 0.079 0.000 2.046 437 L HA -0.045 4.321 4.340 0.043 0.000 0.208 437 L C 2.190 179.095 176.870 0.058 0.000 1.077 437 L CA 1.643 56.529 54.840 0.076 0.000 0.747 437 L CB -0.995 41.079 42.059 0.025 0.000 0.896 437 L HN 0.203 nan 8.230 nan 0.000 0.432 438 D N -1.415 119.036 120.400 0.085 0.000 2.178 438 D HA -0.206 4.460 4.640 0.043 0.000 0.202 438 D C 2.082 178.455 176.300 0.123 0.000 0.974 438 D CA 0.799 54.894 54.000 0.159 0.000 0.841 438 D CB -0.099 40.829 40.800 0.213 0.000 0.953 438 D HN 0.260 nan 8.370 nan 0.000 0.478 439 F N 1.959 121.847 119.950 -0.104 0.000 2.075 439 F HA -0.202 4.351 4.527 0.044 0.000 0.297 439 F C 2.357 177.981 175.800 -0.293 0.000 1.113 439 F CA 1.544 59.407 58.000 -0.229 0.000 1.218 439 F CB -0.443 38.398 39.000 -0.266 0.000 0.984 439 F HN 0.003 nan 8.300 nan 0.000 0.472 440 H N -0.393 118.500 119.070 -0.295 0.000 2.387 440 H HA -0.171 4.411 4.556 0.043 0.000 0.299 440 H C 1.912 176.951 175.328 -0.481 0.000 1.099 440 H CA 1.795 57.592 56.048 -0.419 0.000 1.315 440 H CB -0.708 28.895 29.762 -0.266 0.000 1.380 440 H HN 0.360 nan 8.280 nan 0.000 0.513 441 D N -0.035 120.229 120.400 -0.225 0.000 2.097 441 D HA -0.125 4.541 4.640 0.043 0.000 0.197 441 D C 2.455 178.563 176.300 -0.321 0.000 0.984 441 D CA 1.415 55.278 54.000 -0.228 0.000 0.826 441 D CB -0.119 40.667 40.800 -0.024 0.000 0.973 441 D HN 0.210 nan 8.370 nan 0.000 0.460 442 S N -0.250 115.136 115.700 -0.522 0.000 2.356 442 S HA -0.178 4.318 4.470 0.043 0.000 0.223 442 S C 1.833 176.063 174.600 -0.615 0.000 1.032 442 S CA 1.392 59.052 58.200 -0.901 0.000 1.005 442 S CB -0.437 61.958 63.200 -1.341 0.000 0.867 442 S HN 0.209 nan 8.310 nan 0.000 0.449 443 N N 1.139 119.423 118.700 -0.693 0.000 2.137 443 N HA -0.080 4.686 4.740 0.043 0.000 0.190 443 N C 1.756 176.862 175.510 -0.673 0.000 1.017 443 N CA 1.512 54.123 53.050 -0.732 0.000 0.859 443 N CB -0.837 37.016 38.487 -1.056 0.000 1.002 443 N HN 0.363 nan 8.380 nan 0.000 0.428 444 V N 0.936 120.457 119.914 -0.655 0.000 2.407 444 V HA -0.140 4.006 4.120 0.043 0.000 0.245 444 V C 2.353 178.346 176.094 -0.169 0.000 1.041 444 V CA 1.245 63.293 62.300 -0.421 0.000 1.040 444 V CB -0.371 31.226 31.823 -0.376 0.000 0.671 444 V HN 0.207 nan 8.190 nan 0.000 0.455 445 K N 1.216 121.521 120.400 -0.159 0.000 2.057 445 K HA -0.161 4.185 4.320 0.043 0.000 0.207 445 K C 1.850 178.508 176.600 0.097 0.000 1.049 445 K CA 1.754 58.065 56.287 0.040 0.000 0.931 445 K CB -0.448 32.087 32.500 0.058 0.000 0.714 445 K HN 0.413 nan 8.250 nan 0.000 0.440 446 N N 0.421 119.090 118.700 -0.052 0.000 2.142 446 N HA -0.136 4.630 4.740 0.043 0.000 0.186 446 N C 1.567 177.097 175.510 0.032 0.000 1.023 446 N CA 1.062 54.101 53.050 -0.018 0.000 0.852 446 N CB -0.422 38.006 38.487 -0.098 0.000 0.998 446 N HN 0.115 nan 8.380 nan 0.000 0.424 447 L N 0.444 121.665 121.223 -0.003 0.000 2.042 447 L HA -0.177 4.189 4.340 0.043 0.000 0.210 447 L C 2.153 179.114 176.870 0.151 0.000 1.076 447 L CA 1.525 56.396 54.840 0.052 0.000 0.749 447 L CB -1.012 41.037 42.059 -0.016 0.000 0.893 447 L HN 0.192 nan 8.230 nan 0.000 0.432 448 Y N 0.298 120.651 120.300 0.088 0.000 2.128 448 Y HA -0.286 4.290 4.550 0.043 0.000 0.284 448 Y C 2.299 178.323 175.900 0.207 0.000 1.154 448 Y CA 2.194 60.426 58.100 0.220 0.000 1.149 448 Y CB -0.269 38.373 38.460 0.303 0.000 0.976 448 Y HN 0.313 nan 8.280 nan 0.000 0.505 449 D N -0.020 120.513 120.400 0.222 0.000 2.178 449 D HA -0.140 4.526 4.640 0.043 0.000 0.202 449 D C 1.990 178.284 176.300 -0.011 0.000 0.974 449 D CA 1.243 55.299 54.000 0.093 0.000 0.841 449 D CB -0.181 40.704 40.800 0.142 0.000 0.953 449 D HN 0.385 nan 8.370 nan 0.000 0.478 450 K N 0.315 120.723 120.400 0.013 0.000 2.103 450 K HA -0.098 4.248 4.320 0.043 0.000 0.207 450 K C 2.122 178.673 176.600 -0.082 0.000 1.048 450 K CA 0.631 56.915 56.287 -0.005 0.000 0.930 450 K CB -0.001 32.525 32.500 0.043 0.000 0.716 450 K HN -0.018 nan 8.250 nan 0.000 0.444 451 V N 0.863 120.684 119.914 -0.155 0.000 2.379 451 V HA -0.208 3.938 4.120 0.043 0.000 0.245 451 V C 2.339 178.059 176.094 -0.623 0.000 1.044 451 V CA 1.545 63.620 62.300 -0.375 0.000 1.036 451 V CB -0.437 31.119 31.823 -0.446 0.000 0.664 451 V HN 0.304 nan 8.190 nan 0.000 0.453 452 R N -0.239 119.914 120.500 -0.578 0.000 2.094 452 R HA -0.218 4.148 4.340 0.043 0.000 0.239 452 R C 2.307 178.486 176.300 -0.202 0.000 1.137 452 R CA 2.251 58.123 56.100 -0.380 0.000 0.943 452 R CB -0.299 29.944 30.300 -0.096 0.000 0.850 452 R HN 0.391 nan 8.270 nan 0.000 0.433 453 M N 0.148 119.674 119.600 -0.123 0.000 2.296 453 M HA -0.172 4.334 4.480 0.043 0.000 0.265 453 M C 2.283 178.551 176.300 -0.053 0.000 1.064 453 M CA 1.569 56.832 55.300 -0.061 0.000 1.109 453 M CB 0.021 32.605 32.600 -0.027 0.000 1.396 453 M HN 0.270 nan 8.290 nan 0.000 0.430 454 Q N -0.196 119.557 119.800 -0.079 0.000 2.020 454 Q HA -0.137 4.229 4.340 0.043 0.000 0.198 454 Q C 1.949 177.976 176.000 0.044 0.000 0.974 454 Q CA 1.115 56.922 55.803 0.008 0.000 0.829 454 Q CB -0.035 28.684 28.738 -0.031 0.000 0.894 454 Q HN 0.338 nan 8.270 nan 0.000 0.433 455 L N 0.311 121.406 121.223 -0.214 0.000 2.109 455 L HA -0.075 4.291 4.340 0.043 0.000 0.207 455 L C 1.099 178.046 176.870 0.129 0.000 1.086 455 L CA 1.294 56.007 54.840 -0.212 0.000 0.760 455 L CB -0.785 40.953 42.059 -0.534 0.000 0.910 455 L HN 0.215 nan 8.230 nan 0.000 0.437 456 R N -0.076 120.447 120.500 0.039 0.000 3.835 456 R HA -0.279 4.087 4.340 0.043 0.000 0.455 456 R C 0.956 177.374 176.300 0.197 0.000 0.241 456 R CA 1.813 57.963 56.100 0.083 0.000 1.439 456 R CB -1.613 28.665 30.300 -0.037 0.000 0.987 456 R HN 0.464 nan 8.270 nan 0.000 0.570 457 D N 0.393 120.973 120.400 0.299 0.000 2.328 457 D HA 0.022 4.688 4.640 0.043 0.000 0.221 457 D C 0.380 176.972 176.300 0.485 0.000 1.072 457 D CA 0.270 54.478 54.000 0.347 0.000 0.850 457 D CB -0.316 40.641 40.800 0.261 0.000 0.922 457 D HN 0.259 nan 8.370 nan 0.000 0.516 458 N N -0.179 118.841 118.700 0.534 0.000 2.521 458 N HA 0.064 4.830 4.740 0.043 0.000 0.188 458 N C -0.508 175.265 175.510 0.438 0.000 1.146 458 N CA 0.205 53.565 53.050 0.517 0.000 0.893 458 N CB 0.712 39.500 38.487 0.502 0.000 0.975 458 N HN 0.119 nan 8.380 nan 0.000 0.451 459 V N -0.255 119.802 119.914 0.238 0.000 3.120 459 V HA 0.247 4.392 4.120 0.043 0.000 0.303 459 V C -0.505 175.474 176.094 -0.192 0.000 1.238 459 V CA -1.145 61.053 62.300 -0.170 0.000 1.008 459 V CB 2.953 34.581 31.823 -0.324 0.000 1.064 459 V HN -0.169 nan 8.190 nan 0.000 0.434 460 K N 1.871 122.012 120.400 -0.432 0.000 2.258 460 K HA 0.344 4.690 4.320 0.043 0.000 0.284 460 K C -0.149 176.356 176.600 -0.159 0.000 1.051 460 K CA -0.212 55.919 56.287 -0.259 0.000 0.923 460 K CB 1.198 33.500 32.500 -0.330 0.000 1.046 460 K HN 0.700 nan 8.250 nan 0.000 0.474 461 E N 4.940 125.069 120.200 -0.118 0.000 2.070 461 E HA -0.011 4.365 4.350 0.043 0.000 0.282 461 E C 0.603 177.063 176.600 -0.233 0.000 1.104 461 E CA -0.393 55.833 56.400 -0.290 0.000 0.876 461 E CB 0.398 29.992 29.700 -0.177 0.000 1.055 461 E HN 0.446 nan 8.360 nan 0.000 0.401 462 L N 3.751 124.818 121.223 -0.259 0.000 2.093 462 L HA 0.042 4.408 4.340 0.043 0.000 0.208 462 L C 1.694 178.490 176.870 -0.124 0.000 1.085 462 L CA 1.920 56.671 54.840 -0.148 0.000 0.755 462 L CB -1.413 40.581 42.059 -0.108 0.000 0.904 462 L HN 0.941 nan 8.230 nan 0.000 0.435 463 G N 0.251 108.958 108.800 -0.155 0.000 2.154 463 G HA2 -0.230 3.756 3.960 0.043 0.000 0.186 463 G HA3 -0.230 3.756 3.960 0.043 0.000 0.186 463 G C 0.268 175.145 174.900 -0.038 0.000 1.000 463 G CA 0.370 45.380 45.100 -0.151 0.000 0.664 463 G HN 0.492 nan 8.290 nan 0.000 0.513 464 N N -0.299 118.423 118.700 0.036 0.000 2.299 464 N HA 0.467 5.233 4.740 0.043 0.000 0.246 464 N C 1.405 177.028 175.510 0.189 0.000 1.254 464 N CA 0.391 53.522 53.050 0.135 0.000 0.879 464 N CB 0.331 38.860 38.487 0.071 0.000 1.214 464 N HN 1.488 nan 8.380 nan 0.000 0.510 465 G N -0.744 108.211 108.800 0.259 0.000 2.199 465 G HA2 -0.271 3.715 3.960 0.043 0.000 0.254 465 G HA3 -0.271 3.715 3.960 0.043 0.000 0.254 465 G C -0.075 175.024 174.900 0.331 0.000 0.982 465 G CA 0.214 45.542 45.100 0.380 0.000 0.632 465 G HN 0.492 nan 8.290 nan 0.000 0.529 466 c N 0.317 118.979 118.600 0.103 0.000 2.370 466 c HA 0.807 5.403 4.570 0.043 0.000 0.354 466 c C -0.065 173.877 174.090 -0.245 0.000 1.218 466 c CA -0.567 55.802 56.329 0.066 0.000 2.154 466 c CB 0.295 42.849 42.510 0.075 0.000 2.391 466 c HN 0.295 nan 8.230 nan 0.000 0.540 467 F N 1.585 121.521 119.950 -0.024 0.000 2.477 467 F HA 0.384 4.937 4.527 0.043 0.000 0.335 467 F C 0.258 175.876 175.800 -0.303 0.000 1.130 467 F CA -0.353 57.515 58.000 -0.221 0.000 0.948 467 F CB 1.008 39.782 39.000 -0.378 0.000 1.154 467 F HN 0.538 nan 8.300 nan 0.000 0.439 468 E N 4.149 124.243 120.200 -0.176 0.000 2.109 468 E HA 0.329 4.705 4.350 0.043 0.000 0.278 468 E C -1.158 175.255 176.600 -0.310 0.000 0.954 468 E CA -0.645 55.651 56.400 -0.173 0.000 0.779 468 E CB 0.813 30.427 29.700 -0.143 0.000 1.093 468 E HN 0.405 nan 8.360 nan 0.000 0.401 469 F N 2.989 122.818 119.950 -0.201 0.000 2.484 469 F HA 0.045 4.598 4.527 0.043 0.000 0.360 469 F C 0.660 176.342 175.800 -0.196 0.000 1.101 469 F CA -0.084 57.753 58.000 -0.272 0.000 1.251 469 F CB 0.405 39.125 39.000 -0.466 0.000 1.132 469 F HN 0.619 nan 8.300 nan 0.000 0.570 470 Y N 1.006 121.399 120.300 0.156 0.000 2.477 470 Y HA 0.062 4.638 4.550 0.043 0.000 0.303 470 Y C 0.366 176.406 175.900 0.233 0.000 1.202 470 Y CA -0.155 58.045 58.100 0.167 0.000 1.282 470 Y CB -1.312 37.251 38.460 0.172 0.000 1.071 470 Y HN 0.558 nan 8.280 nan 0.000 0.510 471 H N -3.756 115.497 119.070 0.304 0.000 2.990 471 H HA 0.550 5.132 4.556 0.043 0.000 0.343 471 H C -0.985 174.385 175.328 0.070 0.000 1.270 471 H CA -1.500 54.661 56.048 0.188 0.000 1.118 471 H CB 0.795 30.682 29.762 0.208 0.000 1.861 471 H HN -0.423 nan 8.280 nan 0.000 0.544 472 K N 0.916 121.403 120.400 0.145 0.000 2.297 472 K HA 0.296 4.642 4.320 0.043 0.000 0.286 472 K C -0.940 175.586 176.600 -0.124 0.000 1.053 472 K CA -0.384 55.892 56.287 -0.019 0.000 0.940 472 K CB 1.038 33.570 32.500 0.052 0.000 1.019 472 K HN 0.660 nan 8.250 nan 0.000 0.475 473 c N 5.352 123.696 118.600 -0.426 0.000 2.335 473 c HA 0.222 4.817 4.570 0.043 0.000 0.318 473 c C -0.209 173.665 174.090 -0.360 0.000 1.150 473 c CA -0.897 55.074 56.329 -0.597 0.000 1.466 473 c CB -1.020 40.617 42.510 -1.456 0.000 2.024 473 c HN 0.886 nan 8.230 nan 0.000 0.429 474 D N 2.880 123.167 120.400 -0.187 0.000 2.414 474 D HA 0.161 4.827 4.640 0.043 0.000 0.259 474 D C 0.839 177.036 176.300 -0.172 0.000 1.269 474 D CA -0.220 53.701 54.000 -0.131 0.000 1.028 474 D CB 0.551 41.319 40.800 -0.054 0.000 1.093 474 D HN 0.371 nan 8.370 nan 0.000 0.545 475 D N -1.021 119.289 120.400 -0.150 0.000 2.149 475 D HA -0.148 4.518 4.640 0.043 0.000 0.198 475 D C 1.614 177.820 176.300 -0.156 0.000 0.990 475 D CA 1.164 55.043 54.000 -0.201 0.000 0.839 475 D CB -0.132 40.580 40.800 -0.146 0.000 0.948 475 D HN 0.508 nan 8.370 nan 0.000 0.460 476 E N 0.022 120.169 120.200 -0.087 0.000 2.077 476 E HA -0.133 4.243 4.350 0.043 0.000 0.193 476 E C 2.108 178.689 176.600 -0.032 0.000 0.989 476 E CA 0.684 57.056 56.400 -0.046 0.000 0.800 476 E CB -0.474 29.220 29.700 -0.010 0.000 0.746 476 E HN 0.307 nan 8.360 nan 0.000 0.452 477 c N -0.078 118.502 118.600 -0.033 0.000 2.462 477 c HA -0.091 4.505 4.570 0.043 0.000 0.278 477 c C 2.472 176.519 174.090 -0.072 0.000 1.253 477 c CA 0.924 57.246 56.329 -0.010 0.000 1.713 477 c CB -0.940 41.513 42.510 -0.095 0.000 2.049 477 c HN 0.419 nan 8.230 nan 0.000 0.477 478 M N 1.494 120.975 119.600 -0.200 0.000 2.108 478 M HA -0.170 4.336 4.480 0.043 0.000 0.257 478 M C 2.074 178.262 176.300 -0.185 0.000 1.071 478 M CA 1.668 56.829 55.300 -0.231 0.000 1.093 478 M CB -2.043 30.329 32.600 -0.381 0.000 1.345 478 M HN 0.635 nan 8.290 nan 0.000 0.403 479 N N 0.220 118.825 118.700 -0.158 0.000 2.166 479 N HA -0.126 4.639 4.740 0.043 0.000 0.186 479 N C 1.674 177.144 175.510 -0.067 0.000 1.019 479 N CA 1.917 54.895 53.050 -0.120 0.000 0.856 479 N CB 0.151 38.587 38.487 -0.086 0.000 0.993 479 N HN 0.473 nan 8.380 nan 0.000 0.426 480 S N -0.108 115.589 115.700 -0.006 0.000 2.402 480 S HA -0.052 4.444 4.470 0.043 0.000 0.229 480 S C 2.237 176.879 174.600 0.071 0.000 1.021 480 S CA 0.964 59.199 58.200 0.058 0.000 0.974 480 S CB -0.651 62.623 63.200 0.123 0.000 0.800 480 S HN 0.069 nan 8.310 nan 0.000 0.484 481 V N 2.610 122.550 119.914 0.043 0.000 2.261 481 V HA -0.181 3.965 4.120 0.043 0.000 0.246 481 V C 2.733 178.738 176.094 -0.149 0.000 1.047 481 V CA 2.109 64.387 62.300 -0.037 0.000 1.015 481 V CB -0.793 30.973 31.823 -0.095 0.000 0.642 481 V HN 0.492 nan 8.190 nan 0.000 0.446 482 K N 1.243 121.462 120.400 -0.303 0.000 2.113 482 K HA -0.212 4.134 4.320 0.043 0.000 0.208 482 K C 1.393 177.911 176.600 -0.138 0.000 1.047 482 K CA 1.909 57.893 56.287 -0.505 0.000 0.928 482 K CB -0.333 31.860 32.500 -0.511 0.000 0.716 482 K HN 0.738 nan 8.250 nan 0.000 0.446 483 N N -1.372 117.297 118.700 -0.052 0.000 2.234 483 N HA 0.090 4.856 4.740 0.043 0.000 0.227 483 N C 0.478 176.013 175.510 0.041 0.000 1.151 483 N CA 0.447 53.509 53.050 0.020 0.000 0.865 483 N CB 1.028 39.527 38.487 0.020 0.000 1.066 483 N HN 0.164 nan 8.380 nan 0.000 0.515 484 G N -0.227 108.600 108.800 0.044 0.000 2.136 484 G HA2 -0.287 3.699 3.960 0.043 0.000 0.242 484 G HA3 -0.287 3.699 3.960 0.043 0.000 0.242 484 G C 0.487 175.435 174.900 0.080 0.000 0.989 484 G CA 0.626 45.765 45.100 0.064 0.000 0.682 484 G HN 0.768 nan 8.290 nan 0.000 0.522 485 T N -2.902 111.706 114.554 0.091 0.000 3.228 485 T HA 0.449 4.825 4.350 0.043 0.000 0.278 485 T C 0.580 175.362 174.700 0.136 0.000 1.014 485 T CA -0.109 62.046 62.100 0.091 0.000 0.904 485 T CB 0.229 69.131 68.868 0.056 0.000 1.110 485 T HN 0.843 nan 8.240 nan 0.000 0.541 486 Y N 2.679 123.014 120.300 0.058 0.000 2.805 486 Y HA 0.254 4.830 4.550 0.043 0.000 0.337 486 Y C 0.159 176.145 175.900 0.143 0.000 1.252 486 Y CA -0.230 57.933 58.100 0.106 0.000 1.515 486 Y CB 0.485 39.009 38.460 0.106 0.000 1.305 486 Y HN 0.163 nan 8.280 nan 0.000 0.600 487 D N 5.748 125.854 120.400 -0.489 0.000 2.505 487 D HA -0.013 4.652 4.640 0.043 0.000 0.242 487 D C 0.501 176.509 176.300 -0.486 0.000 1.136 487 D CA -0.234 53.565 54.000 -0.336 0.000 0.954 487 D CB -0.369 40.312 40.800 -0.199 0.000 1.002 487 D HN 0.744 nan 8.370 nan 0.000 0.512 488 Y N 4.441 124.498 120.300 -0.405 0.000 2.081 488 Y HA -0.155 4.421 4.550 0.043 0.000 0.280 488 Y C -1.081 174.773 175.900 -0.077 0.000 1.163 488 Y CA 1.881 59.905 58.100 -0.126 0.000 1.135 488 Y CB -0.891 37.635 38.460 0.110 0.000 0.970 488 Y HN 0.314 nan 8.280 nan 0.000 0.498 489 P HA -0.228 nan 4.420 nan 0.000 0.215 489 P C 1.243 178.405 177.300 -0.229 0.000 1.153 489 P CA 2.411 65.477 63.100 -0.056 0.000 0.853 489 P CB -0.217 31.490 31.700 0.012 0.000 0.788 490 K N -0.972 119.244 120.400 -0.307 0.000 2.074 490 K HA -0.192 4.154 4.320 0.043 0.000 0.209 490 K C 1.212 177.421 176.600 -0.652 0.000 1.048 490 K CA 1.632 57.621 56.287 -0.496 0.000 0.926 490 K CB -0.389 31.719 32.500 -0.653 0.000 0.713 490 K HN 0.159 nan 8.250 nan 0.000 0.444 491 Y N 0.227 120.270 120.300 -0.428 0.000 2.458 491 Y HA 0.147 4.723 4.550 0.043 0.000 0.256 491 Y C 1.908 177.567 175.900 -0.401 0.000 1.159 491 Y CA -0.001 57.797 58.100 -0.503 0.000 1.261 491 Y CB 0.316 38.179 38.460 -0.994 0.000 1.119 491 Y HN 0.224 nan 8.280 nan 0.000 0.524 492 E N 1.083 121.080 120.200 -0.339 0.000 2.085 492 E HA -0.167 4.209 4.350 0.043 0.000 0.194 492 E C 0.289 176.798 176.600 -0.152 0.000 0.994 492 E CA 0.889 57.077 56.400 -0.354 0.000 0.801 492 E CB 0.100 29.573 29.700 -0.378 0.000 0.743 492 E HN 0.221 nan 8.360 nan 0.000 0.453 493 E N 0.817 120.936 120.200 -0.135 0.000 1.842 493 E HA -0.023 4.353 4.350 0.043 0.000 0.278 493 E C 0.143 176.713 176.600 -0.051 0.000 1.171 493 E CA 0.424 56.775 56.400 -0.081 0.000 1.127 493 E CB 0.641 30.289 29.700 -0.088 0.000 1.100 493 E HN 0.448 nan 8.360 nan 0.000 0.456 494 E N 0.096 120.289 120.200 -0.011 0.000 1.216 494 E HA -0.070 4.306 4.350 0.043 0.000 0.213 494 E C -0.443 176.212 176.600 0.091 0.000 1.056 494 E CA 0.032 56.462 56.400 0.049 0.000 1.039 494 E CB -0.555 29.197 29.700 0.087 0.000 4.770 494 E HN 0.137 nan 8.360 nan 0.000 0.649 495 S N 1.601 117.363 115.700 0.102 0.000 2.537 495 S HA 0.141 4.637 4.470 0.043 0.000 0.286 495 S C 0.380 174.980 174.600 -0.000 0.000 1.299 495 S CA 1.268 59.580 58.200 0.187 0.000 1.067 495 S CB 1.070 64.417 63.200 0.246 0.000 0.864 495 S HN 0.430 nan 8.310 nan 0.000 0.494 496 K N 1.492 121.851 120.400 -0.068 0.000 3.556 496 K HA -0.265 4.081 4.320 0.043 0.000 0.272 496 K C 0.836 177.339 176.600 -0.163 0.000 1.243 496 K CA 0.883 56.843 56.287 -0.545 0.000 0.981 496 K CB -1.738 30.307 32.500 -0.757 0.000 1.319 496 K HN 1.108 nan 8.250 nan 0.000 0.505 497 A N -2.200 120.606 122.820 -0.024 0.000 2.079 497 A HA -0.276 4.069 4.320 0.043 0.000 0.230 497 A C 0.816 178.380 177.584 -0.033 0.000 0.537 497 A CA 2.427 54.461 52.037 -0.006 0.000 1.134 497 A CB -2.231 16.770 19.000 0.000 0.000 1.423 497 A HN 1.362 nan 8.150 nan 0.000 0.706 498 A N 0.000 122.772 122.820 -0.080 0.000 2.254 498 A HA 0.000 4.346 4.320 0.043 0.000 0.244 498 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 498 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 498 A HN 0.000 nan 8.150 nan 0.000 0.486