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 3b3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcADH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.411 32.600 -0.315 0.000 1.302 2 P HA 0.555 nan 4.420 nan 0.000 0.274 2 P C -2.660 174.690 177.300 0.083 0.000 1.237 2 P CA -0.655 62.422 63.100 -0.038 0.000 0.793 2 P CB -0.473 31.201 31.700 -0.045 0.000 0.977 3 P HA 0.198 nan 4.420 nan 0.000 0.270 3 P C -0.066 177.308 177.300 0.123 0.000 1.223 3 P CA -0.086 63.070 63.100 0.093 0.000 0.785 3 P CB 0.664 32.392 31.700 0.047 0.000 0.923 4 I N 1.831 122.463 120.570 0.104 0.000 2.436 4 I HA 0.044 4.215 4.170 0.002 0.000 0.289 4 I C 1.402 177.559 176.117 0.066 0.000 1.083 4 I CA 0.444 61.803 61.300 0.097 0.000 1.372 4 I CB 0.352 38.348 38.000 -0.006 0.000 1.408 4 I HN 0.497 nan 8.210 nan 0.000 0.516 5 T N 0.793 115.399 114.554 0.087 0.000 3.087 5 T HA 0.123 4.474 4.350 0.002 0.000 0.283 5 T C 0.800 175.529 174.700 0.048 0.000 0.956 5 T CA -0.306 61.825 62.100 0.052 0.000 0.894 5 T CB 0.337 69.226 68.868 0.034 0.000 1.160 5 T HN 0.406 nan 8.240 nan 0.000 0.532 6 Q N 1.130 120.976 119.800 0.077 0.000 2.201 6 Q HA 0.344 4.684 4.340 0.002 0.000 0.236 6 Q C 1.118 177.121 176.000 0.006 0.000 0.857 6 Q CA 0.006 55.813 55.803 0.006 0.000 1.025 6 Q CB 0.756 29.468 28.738 -0.043 0.000 1.124 6 Q HN 0.565 nan 8.270 nan 0.000 0.473 7 Q N 0.790 120.657 119.800 0.111 0.000 2.112 7 Q HA -0.183 4.158 4.340 0.002 0.000 0.206 7 Q C 2.012 178.021 176.000 0.015 0.000 0.987 7 Q CA 2.168 58.075 55.803 0.173 0.000 0.858 7 Q CB -0.369 28.448 28.738 0.132 0.000 0.905 7 Q HN 0.478 nan 8.270 nan 0.000 0.420 8 A N -0.072 122.720 122.820 -0.047 0.000 1.883 8 A HA -0.234 4.087 4.320 0.002 0.000 0.217 8 A C 2.265 179.716 177.584 -0.223 0.000 1.186 8 A CA 2.090 54.070 52.037 -0.095 0.000 0.624 8 A CB -1.002 17.950 19.000 -0.080 0.000 0.822 8 A HN 0.403 nan 8.150 nan 0.000 0.444 9 T N -0.601 113.741 114.554 -0.353 0.000 2.770 9 T HA -0.062 4.289 4.350 0.002 0.000 0.263 9 T C 1.929 176.157 174.700 -0.787 0.000 1.039 9 T CA 1.427 63.077 62.100 -0.749 0.000 1.142 9 T CB -0.428 67.941 68.868 -0.831 0.000 0.868 9 T HN 0.139 nan 8.240 nan 0.000 0.435 10 V N 2.540 122.128 119.914 -0.543 0.000 2.287 10 V HA -0.205 3.916 4.120 0.002 0.000 0.248 10 V C 3.026 178.900 176.094 -0.367 0.000 1.053 10 V CA 2.268 64.235 62.300 -0.554 0.000 1.027 10 V CB -1.445 29.788 31.823 -0.983 0.000 0.646 10 V HN 0.738 nan 8.190 nan 0.000 0.447 11 T N -1.366 113.059 114.554 -0.216 0.000 2.915 11 T HA -0.040 4.311 4.350 0.002 0.000 0.269 11 T C 1.819 176.492 174.700 -0.045 0.000 1.071 11 T CA 1.302 63.362 62.100 -0.067 0.000 1.132 11 T CB -0.290 68.594 68.868 0.027 0.000 0.878 11 T HN 0.464 nan 8.240 nan 0.000 0.479 12 A N 0.486 123.248 122.820 -0.096 0.000 1.930 12 A HA 0.154 4.475 4.320 0.002 0.000 0.215 12 A C 2.032 179.752 177.584 0.227 0.000 1.176 12 A CA 0.794 52.849 52.037 0.030 0.000 0.632 12 A CB -0.799 18.191 19.000 -0.017 0.000 0.819 12 A HN 0.664 nan 8.150 nan 0.000 0.445 13 W N -1.255 119.992 121.300 -0.089 0.000 2.704 13 W HA 0.258 4.919 4.660 0.000 0.000 0.266 13 W C 1.615 178.076 176.519 -0.098 0.000 1.266 13 W CA -0.406 56.881 57.345 -0.098 0.000 1.377 13 W CB -1.144 28.235 29.460 -0.135 0.000 1.082 13 W HN 0.223 nan 8.180 nan 0.000 0.608 14 L N 1.198 122.476 121.223 0.092 0.000 2.013 14 L HA -0.178 4.162 4.340 0.002 0.000 0.212 14 L C -0.454 176.438 176.870 0.035 0.000 1.073 14 L CA 2.264 57.118 54.840 0.023 0.000 0.753 14 L CB -2.058 39.977 42.059 -0.039 0.000 0.890 14 L HN -0.189 nan 8.230 nan 0.000 0.432 15 P HA -0.140 nan 4.420 nan 0.000 0.230 15 P C 1.218 178.537 177.300 0.031 0.000 1.158 15 P CA 0.975 64.097 63.100 0.036 0.000 0.769 15 P CB -0.058 31.665 31.700 0.039 0.000 0.807 16 Q N -0.918 118.904 119.800 0.036 0.000 2.378 16 Q HA 0.028 4.368 4.340 0.002 0.000 0.205 16 Q C 0.340 176.337 176.000 -0.005 0.000 0.954 16 Q CA 0.194 56.001 55.803 0.007 0.000 0.901 16 Q CB -0.114 28.612 28.738 -0.020 0.000 0.981 16 Q HN 0.111 nan 8.270 nan 0.000 0.483 17 V N 2.592 122.510 119.914 0.007 0.000 2.617 17 V HA -0.065 4.056 4.120 0.002 0.000 0.304 17 V C -0.005 176.096 176.094 0.012 0.000 1.040 17 V CA 0.461 62.765 62.300 0.007 0.000 1.149 17 V CB 0.671 32.504 31.823 0.016 0.000 0.914 17 V HN 0.134 nan 8.190 nan 0.000 0.487 18 D N 3.823 124.230 120.400 0.012 0.000 2.471 18 D HA 0.511 5.152 4.640 0.002 0.000 0.245 18 D C 0.681 176.998 176.300 0.027 0.000 1.116 18 D CA -0.081 53.929 54.000 0.016 0.000 0.853 18 D CB 1.887 42.692 40.800 0.009 0.000 1.123 18 D HN 0.496 nan 8.370 nan 0.000 0.540 19 A N 2.968 125.807 122.820 0.031 0.000 2.024 19 A HA -0.164 4.157 4.320 0.002 0.000 0.220 19 A C 2.067 179.675 177.584 0.040 0.000 1.164 19 A CA 1.802 53.863 52.037 0.039 0.000 0.643 19 A CB -0.215 18.808 19.000 0.039 0.000 0.806 19 A HN 0.502 nan 8.150 nan 0.000 0.451 20 S N -1.117 114.603 115.700 0.033 0.000 2.406 20 S HA -0.137 4.334 4.470 0.002 0.000 0.228 20 S C 2.130 176.755 174.600 0.042 0.000 1.020 20 S CA 1.238 59.458 58.200 0.034 0.000 0.965 20 S CB -0.302 62.914 63.200 0.027 0.000 0.798 20 S HN 0.638 nan 8.310 nan 0.000 0.488 21 Q N 0.529 120.354 119.800 0.042 0.000 2.119 21 Q HA 0.000 4.341 4.340 0.002 0.000 0.201 21 Q C 2.180 178.224 176.000 0.074 0.000 0.972 21 Q CA 1.089 56.924 55.803 0.054 0.000 0.847 21 Q CB -0.394 28.368 28.738 0.039 0.000 0.903 21 Q HN 0.599 nan 8.270 nan 0.000 0.433 22 I N 1.135 121.745 120.570 0.067 0.000 2.179 22 I HA -0.250 3.921 4.170 0.002 0.000 0.242 22 I C 2.535 178.698 176.117 0.077 0.000 1.088 22 I CA 1.750 63.096 61.300 0.078 0.000 1.357 22 I CB -0.620 37.421 38.000 0.068 0.000 1.051 22 I HN 0.257 nan 8.210 nan 0.000 0.409 23 T N -1.347 113.244 114.554 0.062 0.000 2.915 23 T HA -0.036 4.315 4.350 0.002 0.000 0.269 23 T C 2.003 176.737 174.700 0.057 0.000 1.071 23 T CA 0.922 63.054 62.100 0.053 0.000 1.132 23 T CB -1.027 67.866 68.868 0.041 0.000 0.878 23 T HN 0.429 nan 8.240 nan 0.000 0.479 24 G N 1.591 110.432 108.800 0.069 0.000 2.446 24 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 24 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 24 G C 1.703 176.674 174.900 0.118 0.000 1.168 24 G CA 1.421 46.571 45.100 0.084 0.000 0.771 24 G HN 0.519 nan 8.290 nan 0.000 0.551 25 T N 1.403 116.052 114.554 0.158 0.000 2.708 25 T HA -0.053 4.298 4.350 0.002 0.000 0.266 25 T C 2.406 177.179 174.700 0.122 0.000 1.037 25 T CA 1.114 63.352 62.100 0.230 0.000 1.146 25 T CB -0.179 68.849 68.868 0.267 0.000 0.865 25 T HN 0.263 nan 8.240 nan 0.000 0.435 26 I N 1.994 122.614 120.570 0.083 0.000 2.099 26 I HA -0.224 3.947 4.170 0.002 0.000 0.239 26 I C 2.859 178.978 176.117 0.003 0.000 1.066 26 I CA 1.675 62.999 61.300 0.040 0.000 1.324 26 I CB -0.638 37.383 38.000 0.036 0.000 1.037 26 I HN 0.322 nan 8.210 nan 0.000 0.401 27 S N -0.160 115.543 115.700 0.005 0.000 2.419 27 S HA -0.132 4.339 4.470 0.002 0.000 0.233 27 S C 2.022 176.582 174.600 -0.068 0.000 1.016 27 S CA 1.412 59.600 58.200 -0.020 0.000 0.974 27 S CB -0.472 62.724 63.200 -0.008 0.000 0.786 27 S HN 0.339 nan 8.310 nan 0.000 0.492 28 S N 2.079 117.726 115.700 -0.087 0.000 2.355 28 S HA 0.171 4.642 4.470 0.002 0.000 0.222 28 S C 1.785 176.184 174.600 -0.335 0.000 1.031 28 S CA 1.137 59.200 58.200 -0.230 0.000 0.993 28 S CB -0.542 62.523 63.200 -0.225 0.000 0.859 28 S HN 0.443 nan 8.310 nan 0.000 0.453 29 L N 1.550 122.634 121.223 -0.231 0.000 2.131 29 L HA -0.151 4.190 4.340 0.002 0.000 0.210 29 L C 2.620 179.524 176.870 0.058 0.000 1.092 29 L CA 1.440 56.240 54.840 -0.066 0.000 0.759 29 L CB -0.604 41.428 42.059 -0.045 0.000 0.903 29 L HN 0.511 nan 8.230 nan 0.000 0.435 30 E N -0.441 119.750 120.200 -0.015 0.000 2.418 30 E HA -0.155 4.196 4.350 0.002 0.000 0.197 30 E C 1.977 178.564 176.600 -0.022 0.000 1.026 30 E CA 1.041 57.441 56.400 -0.000 0.000 0.862 30 E CB -0.100 29.595 29.700 -0.009 0.000 0.799 30 E HN 0.447 nan 8.360 nan 0.000 0.518 31 S N 0.139 115.781 115.700 -0.096 0.000 2.470 31 S HA 0.005 4.476 4.470 0.002 0.000 0.225 31 S C 0.466 174.954 174.600 -0.187 0.000 1.006 31 S CA -0.483 57.618 58.200 -0.164 0.000 0.934 31 S CB -0.619 62.434 63.200 -0.246 0.000 0.778 31 S HN 0.179 nan 8.310 nan 0.000 0.517 32 F N 3.143 123.003 119.950 -0.150 0.000 2.607 32 F HA 0.153 4.681 4.527 0.001 0.000 0.374 32 F C 2.100 177.860 175.800 -0.067 0.000 1.104 32 F CA 0.410 58.343 58.000 -0.111 0.000 1.296 32 F CB 0.103 39.033 39.000 -0.117 0.000 1.085 32 F HN 0.025 nan 8.300 nan 0.000 0.584 33 T N 1.637 116.267 114.554 0.127 0.000 2.635 33 T HA -0.198 4.153 4.350 0.002 0.000 0.267 33 T C 0.345 175.084 174.700 0.065 0.000 1.040 33 T CA 1.994 64.130 62.100 0.061 0.000 1.156 33 T CB -0.465 68.427 68.868 0.041 0.000 0.863 33 T HN 0.747 nan 8.240 nan 0.000 0.430 34 N N -0.651 118.106 118.700 0.094 0.000 2.853 34 N HA 0.413 5.154 4.740 0.002 0.000 0.258 34 N C -0.994 174.571 175.510 0.092 0.000 1.444 34 N CA -1.084 52.016 53.050 0.083 0.000 0.837 34 N CB 1.109 39.626 38.487 0.051 0.000 1.489 34 N HN -0.099 nan 8.380 nan 0.000 0.529 35 R N -0.607 119.946 120.500 0.088 0.000 2.748 35 R HA 0.287 4.628 4.340 0.002 0.000 0.395 35 R C -0.875 175.502 176.300 0.128 0.000 1.128 35 R CA -0.512 55.606 56.100 0.031 0.000 1.042 35 R CB -0.172 30.096 30.300 -0.053 0.000 1.392 35 R HN 0.377 nan 8.270 nan 0.000 0.582 36 F N 1.554 121.508 119.950 0.007 0.000 2.459 36 F HA -0.055 4.473 4.527 0.001 0.000 0.346 36 F C 1.501 177.349 175.800 0.080 0.000 1.128 36 F CA -0.882 57.149 58.000 0.053 0.000 1.268 36 F CB 0.530 39.550 39.000 0.033 0.000 1.161 36 F HN 0.209 nan 8.300 nan 0.000 0.583 37 Y N 1.061 120.948 120.300 -0.688 0.000 2.333 37 Y HA -0.083 4.468 4.550 0.002 0.000 0.290 37 Y C 1.741 177.477 175.900 -0.274 0.000 1.144 37 Y CA 1.499 59.294 58.100 -0.508 0.000 1.228 37 Y CB -2.033 35.936 38.460 -0.819 0.000 0.985 37 Y HN 0.498 nan 8.280 nan 0.000 0.542 38 T N -2.303 111.814 114.554 -0.729 0.000 3.086 38 T HA 0.183 4.534 4.350 0.002 0.000 0.250 38 T C 0.701 175.332 174.700 -0.114 0.000 1.074 38 T CA 0.163 61.974 62.100 -0.482 0.000 0.988 38 T CB -0.888 67.638 68.868 -0.570 0.000 0.988 38 T HN 0.502 nan 8.240 nan 0.000 0.530 39 T N -0.108 114.447 114.554 0.001 0.000 2.934 39 T HA 0.388 4.739 4.350 0.002 0.000 0.283 39 T C 1.632 176.353 174.700 0.035 0.000 1.005 39 T CA 0.073 62.206 62.100 0.054 0.000 1.041 39 T CB 1.528 70.465 68.868 0.115 0.000 1.042 39 T HN 0.197 nan 8.240 nan 0.000 0.505 40 T N -0.568 114.011 114.554 0.041 0.000 2.867 40 T HA -0.098 4.253 4.350 0.002 0.000 0.268 40 T C 2.130 176.867 174.700 0.061 0.000 1.057 40 T CA 1.295 63.422 62.100 0.045 0.000 1.136 40 T CB -0.863 68.033 68.868 0.047 0.000 0.874 40 T HN 0.494 nan 8.240 nan 0.000 0.466 41 S N 1.389 117.136 115.700 0.078 0.000 2.368 41 S HA 0.046 4.517 4.470 0.002 0.000 0.225 41 S C 2.430 177.009 174.600 -0.035 0.000 1.030 41 S CA 1.190 59.453 58.200 0.105 0.000 0.999 41 S CB -1.116 62.167 63.200 0.139 0.000 0.844 41 S HN 0.780 nan 8.310 nan 0.000 0.459 42 G N 1.029 109.822 108.800 -0.011 0.000 2.440 42 G HA2 -0.109 3.852 3.960 0.002 0.000 0.218 42 G HA3 -0.109 3.852 3.960 0.002 0.000 0.218 42 G C 1.525 176.384 174.900 -0.069 0.000 1.154 42 G CA 1.016 46.087 45.100 -0.049 0.000 0.767 42 G HN 0.585 nan 8.290 nan 0.000 0.552 43 A N -0.081 122.727 122.820 -0.020 0.000 1.897 43 A HA 0.006 4.327 4.320 0.002 0.000 0.215 43 A C 2.302 179.874 177.584 -0.019 0.000 1.181 43 A CA 2.064 54.100 52.037 -0.001 0.000 0.620 43 A CB -0.400 18.614 19.000 0.023 0.000 0.821 43 A HN 0.373 nan 8.150 nan 0.000 0.443 44 Q N -0.183 119.612 119.800 -0.009 0.000 2.135 44 Q HA -0.071 4.270 4.340 0.002 0.000 0.204 44 Q C 2.100 178.058 176.000 -0.070 0.000 0.981 44 Q CA 1.953 57.794 55.803 0.063 0.000 0.856 44 Q CB -0.539 28.333 28.738 0.224 0.000 0.902 44 Q HN 0.609 nan 8.270 nan 0.000 0.425 45 A N -0.765 121.744 122.820 -0.518 0.000 1.933 45 A HA -0.188 4.133 4.320 0.002 0.000 0.218 45 A C 2.223 179.666 177.584 -0.235 0.000 1.175 45 A CA 1.812 53.344 52.037 -0.842 0.000 0.628 45 A CB -1.029 17.354 19.000 -1.028 0.000 0.814 45 A HN 0.423 nan 8.150 nan 0.000 0.444 46 S N -0.251 115.364 115.700 -0.143 0.000 2.368 46 S HA -0.188 4.282 4.470 0.002 0.000 0.225 46 S C 1.648 176.223 174.600 -0.042 0.000 1.030 46 S CA 1.734 59.888 58.200 -0.076 0.000 0.999 46 S CB -0.508 62.675 63.200 -0.028 0.000 0.844 46 S HN 0.558 nan 8.310 nan 0.000 0.459 47 D N -0.106 120.301 120.400 0.012 0.000 2.144 47 D HA -0.083 4.558 4.640 0.002 0.000 0.199 47 D C 1.331 177.669 176.300 0.064 0.000 0.984 47 D CA 0.887 54.909 54.000 0.036 0.000 0.834 47 D CB -0.489 40.353 40.800 0.069 0.000 0.955 47 D HN 0.649 nan 8.370 nan 0.000 0.465 48 W N 1.533 122.814 121.300 -0.031 0.000 2.354 48 W HA -0.142 4.519 4.660 0.001 0.000 0.315 48 W C 2.115 178.587 176.519 -0.079 0.000 1.206 48 W CA 1.332 58.693 57.345 0.027 0.000 1.290 48 W CB -0.353 29.239 29.460 0.220 0.000 1.152 48 W HN -0.128 nan 8.180 nan 0.000 0.489 49 I N 0.708 121.303 120.570 0.041 0.000 2.163 49 I HA -0.334 3.837 4.170 0.002 0.000 0.243 49 I C 2.629 178.389 176.117 -0.595 0.000 1.085 49 I CA 1.513 62.569 61.300 -0.406 0.000 1.347 49 I CB -1.294 36.398 38.000 -0.514 0.000 1.044 49 I HN 0.101 nan 8.210 nan 0.000 0.408 50 A N 0.265 122.875 122.820 -0.350 0.000 1.917 50 A HA -0.231 4.090 4.320 0.002 0.000 0.219 50 A C 2.505 180.009 177.584 -0.132 0.000 1.182 50 A CA 2.431 54.354 52.037 -0.190 0.000 0.633 50 A CB -0.775 18.172 19.000 -0.088 0.000 0.819 50 A HN 0.412 nan 8.150 nan 0.000 0.448 51 S N -0.917 114.670 115.700 -0.188 0.000 2.355 51 S HA -0.136 4.334 4.470 0.002 0.000 0.222 51 S C 1.980 176.444 174.600 -0.226 0.000 1.031 51 S CA 1.517 59.607 58.200 -0.184 0.000 0.993 51 S CB -0.262 62.809 63.200 -0.215 0.000 0.859 51 S HN 0.709 nan 8.310 nan 0.000 0.453 52 E N 0.364 120.320 120.200 -0.406 0.000 2.051 52 E HA -0.142 4.209 4.350 0.002 0.000 0.192 52 E C 1.677 178.280 176.600 0.004 0.000 0.991 52 E CA 1.391 57.581 56.400 -0.351 0.000 0.799 52 E CB -0.157 29.148 29.700 -0.659 0.000 0.748 52 E HN 0.526 nan 8.360 nan 0.000 0.449 53 W N 0.759 121.942 121.300 -0.195 0.000 2.363 53 W HA -0.101 4.560 4.660 0.002 0.000 0.296 53 W C 2.420 178.869 176.519 -0.117 0.000 1.212 53 W CA 1.011 58.271 57.345 -0.141 0.000 1.260 53 W CB -1.339 28.063 29.460 -0.096 0.000 1.131 53 W HN 0.271 nan 8.180 nan 0.000 0.530 54 Q N 0.706 120.579 119.800 0.122 0.000 2.061 54 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 54 Q C 2.271 178.273 176.000 0.004 0.000 0.984 54 Q CA 2.733 58.564 55.803 0.047 0.000 0.846 54 Q CB -0.917 27.833 28.738 0.020 0.000 0.902 54 Q HN 0.109 nan 8.270 nan 0.000 0.421 55 A N 0.025 122.831 122.820 -0.023 0.000 1.940 55 A HA -0.138 4.183 4.320 0.002 0.000 0.219 55 A C 2.151 179.711 177.584 -0.040 0.000 1.176 55 A CA 1.515 53.527 52.037 -0.041 0.000 0.631 55 A CB -0.735 18.224 19.000 -0.069 0.000 0.814 55 A HN 0.459 nan 8.150 nan 0.000 0.446 56 L N -0.048 121.152 121.223 -0.038 0.000 2.072 56 L HA -0.100 4.241 4.340 0.002 0.000 0.205 56 L C 2.509 179.327 176.870 -0.085 0.000 1.079 56 L CA 1.556 56.353 54.840 -0.071 0.000 0.752 56 L CB -0.262 41.737 42.059 -0.100 0.000 0.906 56 L HN 0.570 nan 8.230 nan 0.000 0.436 57 S N -0.923 114.734 115.700 -0.071 0.000 2.597 57 S HA 0.237 4.708 4.470 0.002 0.000 0.224 57 S C 1.738 176.318 174.600 -0.033 0.000 0.955 57 S CA 0.177 58.336 58.200 -0.068 0.000 0.933 57 S CB 0.438 63.595 63.200 -0.071 0.000 0.788 57 S HN 0.236 nan 8.310 nan 0.000 0.488 58 A N 2.311 125.114 122.820 -0.028 0.000 1.883 58 A HA -0.013 4.308 4.320 0.002 0.000 0.217 58 A C 2.250 179.824 177.584 -0.017 0.000 1.186 58 A CA 1.907 53.934 52.037 -0.017 0.000 0.624 58 A CB -1.063 17.925 19.000 -0.019 0.000 0.822 58 A HN 0.585 nan 8.150 nan 0.000 0.444 59 S N -1.074 114.611 115.700 -0.025 0.000 2.593 59 S HA 0.217 4.688 4.470 0.002 0.000 0.217 59 S C 0.230 174.815 174.600 -0.024 0.000 0.966 59 S CA -0.348 57.838 58.200 -0.023 0.000 0.914 59 S CB -0.288 62.895 63.200 -0.028 0.000 0.776 59 S HN 0.363 nan 8.310 nan 0.000 0.523 60 L N 3.813 125.021 121.223 -0.025 0.000 2.313 60 L HA 0.383 4.724 4.340 0.002 0.000 0.282 60 L C -2.657 174.205 176.870 -0.013 0.000 1.092 60 L CA -2.236 52.591 54.840 -0.022 0.000 0.831 60 L CB 0.037 42.080 42.059 -0.028 0.000 1.159 60 L HN -0.119 nan 8.230 nan 0.000 0.442 61 P HA 0.211 nan 4.420 nan 0.000 0.271 61 P C -0.490 176.800 177.300 -0.017 0.000 1.216 61 P CA 0.105 63.195 63.100 -0.017 0.000 0.776 61 P CB 0.386 32.071 31.700 -0.024 0.000 0.881 62 N N -1.367 117.328 118.700 -0.009 0.000 2.818 62 N HA -0.164 4.577 4.740 0.002 0.000 0.250 62 N C -0.422 175.098 175.510 0.018 0.000 1.108 62 N CA 1.274 54.320 53.050 -0.007 0.000 0.745 62 N CB -1.654 36.810 38.487 -0.037 0.000 1.104 62 N HN 0.586 nan 8.380 nan 0.000 0.557 63 A N 0.163 123.002 122.820 0.032 0.000 2.350 63 A HA 0.815 5.136 4.320 0.002 0.000 0.324 63 A C 0.390 178.017 177.584 0.073 0.000 1.118 63 A CA 0.264 52.339 52.037 0.063 0.000 0.783 63 A CB 1.675 20.701 19.000 0.043 0.000 1.236 63 A HN 0.525 nan 8.150 nan 0.000 0.457 64 S N 0.169 115.936 115.700 0.112 0.000 2.607 64 S HA 0.758 5.229 4.470 0.002 0.000 0.273 64 S C -1.330 173.361 174.600 0.151 0.000 1.148 64 S CA -0.626 57.641 58.200 0.111 0.000 0.833 64 S CB 1.438 64.698 63.200 0.100 0.000 1.130 64 S HN 1.103 nan 8.310 nan 0.000 0.470 65 V N 1.772 121.770 119.914 0.138 0.000 2.531 65 V HA 0.619 4.739 4.120 0.002 0.000 0.301 65 V C -0.488 175.685 176.094 0.133 0.000 1.034 65 V CA -0.527 61.877 62.300 0.173 0.000 0.865 65 V CB 1.454 33.381 31.823 0.173 0.000 0.995 65 V HN 0.949 nan 8.190 nan 0.000 0.424 66 K N 3.140 123.628 120.400 0.147 0.000 2.400 66 K HA 0.694 5.015 4.320 0.002 0.000 0.246 66 K C -1.147 175.503 176.600 0.082 0.000 0.995 66 K CA -0.926 55.421 56.287 0.100 0.000 0.840 66 K CB 2.708 35.268 32.500 0.100 0.000 1.293 66 K HN 0.589 nan 8.250 nan 0.000 0.445 67 Q N 1.174 120.999 119.800 0.042 0.000 2.322 67 Q HA 0.374 4.715 4.340 0.002 0.000 0.265 67 Q C -1.086 174.905 176.000 -0.016 0.000 0.985 67 Q CA -0.814 54.999 55.803 0.017 0.000 0.849 67 Q CB 2.224 30.962 28.738 0.001 0.000 1.274 67 Q HN 0.232 nan 8.270 nan 0.000 0.449 68 V N 2.063 121.951 119.914 -0.044 0.000 2.465 68 V HA 0.253 4.374 4.120 0.002 0.000 0.279 68 V C 0.104 175.988 176.094 -0.350 0.000 1.045 68 V CA -0.353 61.853 62.300 -0.157 0.000 0.938 68 V CB 1.633 33.371 31.823 -0.142 0.000 0.986 68 V HN 0.723 nan 8.190 nan 0.000 0.467 69 S N 2.872 118.379 115.700 -0.322 0.000 2.586 69 S HA 0.552 5.023 4.470 0.002 0.000 0.274 69 S C -0.615 173.660 174.600 -0.540 0.000 1.281 69 S CA -0.341 57.656 58.200 -0.339 0.000 1.035 69 S CB 0.359 63.450 63.200 -0.181 0.000 0.962 69 S HN 0.826 nan 8.310 nan 0.000 0.512 70 H N -0.082 118.842 119.070 -0.244 0.000 2.690 70 H HA 0.386 4.943 4.556 0.002 0.000 0.368 70 H C -0.417 174.633 175.328 -0.464 0.000 1.150 70 H CA -0.690 55.142 56.048 -0.361 0.000 1.174 70 H CB 1.299 30.734 29.762 -0.546 0.000 1.684 70 H HN 0.456 nan 8.280 nan 0.000 0.538 71 S N 1.212 116.810 115.700 -0.170 0.000 2.533 71 S HA 0.333 4.804 4.470 0.002 0.000 0.282 71 S C 1.325 175.841 174.600 -0.139 0.000 1.304 71 S CA 0.629 58.751 58.200 -0.130 0.000 1.063 71 S CB 0.575 63.755 63.200 -0.034 0.000 0.881 71 S HN 1.061 nan 8.310 nan 0.000 0.493 72 G N 1.579 110.335 108.800 -0.074 0.000 2.195 72 G HA2 -0.213 3.748 3.960 0.002 0.000 0.246 72 G HA3 -0.213 3.748 3.960 0.002 0.000 0.246 72 G C -0.266 174.721 174.900 0.145 0.000 0.984 72 G CA 0.410 45.549 45.100 0.065 0.000 0.633 72 G HN 1.173 nan 8.290 nan 0.000 0.525 73 Y N -3.000 117.302 120.300 0.004 0.000 2.641 73 Y HA 0.719 5.270 4.550 0.002 0.000 0.333 73 Y C 0.119 176.010 175.900 -0.015 0.000 1.174 73 Y CA -0.975 57.085 58.100 -0.068 0.000 1.057 73 Y CB 0.119 38.496 38.460 -0.139 0.000 1.322 73 Y HN -0.175 nan 8.280 nan 0.000 0.457 74 N N 0.089 118.855 118.700 0.109 0.000 2.405 74 N HA -0.028 4.713 4.740 0.002 0.000 0.175 74 N C -0.142 175.432 175.510 0.107 0.000 1.051 74 N CA 0.344 53.422 53.050 0.047 0.000 0.899 74 N CB 0.240 38.741 38.487 0.024 0.000 1.000 74 N HN 0.798 nan 8.380 nan 0.000 0.451 75 Q N 1.553 121.504 119.800 0.251 0.000 2.274 75 Q HA 0.052 4.393 4.340 0.002 0.000 0.280 75 Q C -0.829 175.354 176.000 0.306 0.000 1.047 75 Q CA 0.429 56.377 55.803 0.242 0.000 0.907 75 Q CB 0.427 29.303 28.738 0.230 0.000 1.171 75 Q HN -0.013 nan 8.270 nan 0.000 0.381 76 K N 1.975 122.482 120.400 0.178 0.000 2.138 76 K HA 0.329 4.650 4.320 0.002 0.000 0.263 76 K C -0.701 176.018 176.600 0.197 0.000 0.965 76 K CA -0.515 55.864 56.287 0.153 0.000 0.868 76 K CB 1.765 34.282 32.500 0.027 0.000 1.083 76 K HN 0.494 nan 8.250 nan 0.000 0.443 77 S N 1.243 117.129 115.700 0.310 0.000 2.564 77 S HA 0.170 4.641 4.470 0.002 0.000 0.278 77 S C -0.180 174.490 174.600 0.116 0.000 1.333 77 S CA -0.831 57.530 58.200 0.268 0.000 1.048 77 S CB 0.708 64.165 63.200 0.429 0.000 0.900 77 S HN 0.256 nan 8.310 nan 0.000 0.505 78 V N 3.636 123.580 119.914 0.050 0.000 2.427 78 V HA 0.492 4.613 4.120 0.002 0.000 0.286 78 V C -0.280 175.934 176.094 0.200 0.000 1.034 78 V CA -0.566 61.752 62.300 0.030 0.000 0.893 78 V CB 1.401 33.084 31.823 -0.233 0.000 0.982 78 V HN 0.638 nan 8.190 nan 0.000 0.452 79 V N 5.818 125.893 119.914 0.270 0.000 2.525 79 V HA 0.471 4.592 4.120 0.002 0.000 0.299 79 V C -0.269 176.062 176.094 0.394 0.000 1.034 79 V CA -0.400 62.110 62.300 0.350 0.000 0.863 79 V CB 1.709 33.691 31.823 0.265 0.000 0.999 79 V HN 0.934 nan 8.190 nan 0.000 0.423 80 M N 5.288 125.177 119.600 0.481 0.000 2.336 80 M HA 0.712 5.193 4.480 0.002 0.000 0.342 80 M C -0.218 176.342 176.300 0.432 0.000 1.128 80 M CA -0.028 55.505 55.300 0.388 0.000 1.016 80 M CB 1.851 34.603 32.600 0.254 0.000 1.665 80 M HN 0.824 nan 8.290 nan 0.000 0.445 81 T N 2.785 117.556 114.554 0.362 0.000 2.908 81 T HA 0.723 5.074 4.350 0.002 0.000 0.290 81 T C -0.547 174.321 174.700 0.280 0.000 1.034 81 T CA -0.800 61.537 62.100 0.394 0.000 1.010 81 T CB 1.434 70.580 68.868 0.462 0.000 1.068 81 T HN 0.665 nan 8.240 nan 0.000 0.481 82 I N 2.005 122.705 120.570 0.217 0.000 2.418 82 I HA 0.304 4.475 4.170 0.002 0.000 0.287 82 I C 0.208 176.282 176.117 -0.072 0.000 1.008 82 I CA -0.854 60.497 61.300 0.086 0.000 1.104 82 I CB 2.150 40.216 38.000 0.111 0.000 1.264 82 I HN 0.662 nan 8.210 nan 0.000 0.438 83 T N 4.526 119.028 114.554 -0.086 0.000 2.884 83 T HA 0.256 4.607 4.350 0.002 0.000 0.298 83 T C 0.646 175.209 174.700 -0.229 0.000 0.998 83 T CA -0.333 61.656 62.100 -0.185 0.000 1.124 83 T CB 1.021 69.833 68.868 -0.094 0.000 0.931 83 T HN 0.775 nan 8.240 nan 0.000 0.531 84 G N 1.057 109.667 108.800 -0.317 0.000 2.483 84 G HA2 0.317 4.278 3.960 0.002 0.000 0.248 84 G HA3 0.317 4.278 3.960 0.002 0.000 0.248 84 G C 1.032 175.809 174.900 -0.205 0.000 1.248 84 G CA -0.367 44.562 45.100 -0.286 0.000 0.838 84 G HN 0.770 nan 8.290 nan 0.000 0.566 85 S N -0.136 115.453 115.700 -0.185 0.000 2.501 85 S HA 0.108 4.578 4.470 0.002 0.000 0.220 85 S C 1.180 175.711 174.600 -0.114 0.000 0.997 85 S CA 0.785 58.903 58.200 -0.137 0.000 0.919 85 S CB 0.217 63.337 63.200 -0.133 0.000 0.778 85 S HN 0.693 nan 8.310 nan 0.000 0.523 86 E N 0.357 120.483 120.200 -0.124 0.000 2.571 86 E HA 0.378 4.729 4.350 0.002 0.000 0.204 86 E C 0.273 176.812 176.600 -0.102 0.000 0.851 86 E CA 0.461 56.801 56.400 -0.099 0.000 1.358 86 E CB 0.817 30.464 29.700 -0.088 0.000 1.327 86 E HN 0.413 nan 8.360 nan 0.000 0.665 87 A N 2.507 125.248 122.820 -0.131 0.000 3.165 87 A HA 0.285 4.606 4.320 0.002 0.000 0.331 87 A C -2.107 175.354 177.584 -0.205 0.000 1.034 87 A CA -1.115 50.841 52.037 -0.135 0.000 0.906 87 A CB 0.143 19.072 19.000 -0.119 0.000 1.054 87 A HN -0.049 nan 8.150 nan 0.000 0.484 88 P HA -0.146 nan 4.420 nan 0.000 0.228 88 P C 0.254 177.347 177.300 -0.345 0.000 1.151 88 P CA 1.076 63.993 63.100 -0.305 0.000 0.770 88 P CB 0.165 31.753 31.700 -0.187 0.000 0.786 89 D N -0.825 119.466 120.400 -0.182 0.000 2.348 89 D HA -0.002 4.639 4.640 0.002 0.000 0.211 89 D C 0.314 176.611 176.300 -0.005 0.000 0.998 89 D CA 0.241 54.224 54.000 -0.028 0.000 0.873 89 D CB 0.022 40.827 40.800 0.007 0.000 0.925 89 D HN 0.267 nan 8.370 nan 0.000 0.524 90 E N -0.025 120.073 120.200 -0.170 0.000 2.156 90 E HA 0.333 4.684 4.350 0.002 0.000 0.279 90 E C -1.218 175.228 176.600 -0.256 0.000 0.965 90 E CA -0.628 55.710 56.400 -0.102 0.000 0.789 90 E CB 1.173 30.806 29.700 -0.111 0.000 1.098 90 E HN 0.075 nan 8.360 nan 0.000 0.397 91 W N 3.553 124.795 121.300 -0.097 0.000 2.587 91 W HA 0.369 5.030 4.660 0.002 0.000 0.324 91 W C -0.679 175.741 176.519 -0.165 0.000 1.040 91 W CA -0.613 56.669 57.345 -0.105 0.000 1.222 91 W CB 1.005 30.436 29.460 -0.049 0.000 1.381 91 W HN 0.281 nan 8.180 nan 0.000 0.483 92 I N 4.664 125.233 120.570 -0.002 0.000 2.321 92 I HA 0.334 4.505 4.170 0.002 0.000 0.291 92 I C -0.212 175.868 176.117 -0.061 0.000 0.998 92 I CA -1.190 60.047 61.300 -0.104 0.000 1.227 92 I CB 0.720 38.565 38.000 -0.259 0.000 1.368 92 I HN 0.026 nan 8.210 nan 0.000 0.466 93 V N 7.743 127.614 119.914 -0.072 0.000 2.513 93 V HA 0.541 4.662 4.120 0.002 0.000 0.299 93 V C -0.120 175.991 176.094 0.028 0.000 1.035 93 V CA -0.706 61.505 62.300 -0.150 0.000 0.889 93 V CB 2.731 34.216 31.823 -0.563 0.000 0.988 93 V HN 0.597 nan 8.190 nan 0.000 0.440 94 I N 2.959 123.536 120.570 0.011 0.000 2.582 94 I HA 0.907 5.078 4.170 0.002 0.000 0.292 94 I C -0.023 176.174 176.117 0.132 0.000 1.066 94 I CA 0.026 61.402 61.300 0.127 0.000 1.053 94 I CB 2.004 40.123 38.000 0.199 0.000 1.241 94 I HN 0.790 nan 8.210 nan 0.000 0.421 95 G N 3.776 112.694 108.800 0.196 0.000 2.576 95 G HA2 0.698 4.659 3.960 0.002 0.000 0.290 95 G HA3 0.698 4.659 3.960 0.002 0.000 0.290 95 G C -1.537 173.520 174.900 0.261 0.000 1.442 95 G CA -0.280 44.918 45.100 0.163 0.000 0.792 95 G HN 0.927 nan 8.290 nan 0.000 0.491 96 G N -1.426 107.485 108.800 0.184 0.000 2.708 96 G HA2 0.692 4.653 3.960 0.002 0.000 0.289 96 G HA3 0.692 4.653 3.960 0.002 0.000 0.289 96 G C -1.204 173.871 174.900 0.292 0.000 1.416 96 G CA -0.569 44.694 45.100 0.271 0.000 0.829 96 G HN 1.329 nan 8.290 nan 0.000 0.480 97 H N -1.238 118.008 119.070 0.294 0.000 2.467 97 H HA 0.542 5.099 4.556 0.002 0.000 0.331 97 H C 0.886 176.289 175.328 0.124 0.000 1.120 97 H CA -0.867 55.330 56.048 0.248 0.000 1.270 97 H CB 1.499 31.395 29.762 0.224 0.000 1.466 97 H HN 0.449 nan 8.280 nan 0.000 0.504 98 L N -0.964 120.350 121.223 0.152 0.000 2.585 98 L HA 0.222 4.563 4.340 0.002 0.000 0.226 98 L C 0.030 176.941 176.870 0.068 0.000 1.113 98 L CA -0.204 54.659 54.840 0.039 0.000 0.876 98 L CB -0.647 41.401 42.059 -0.019 0.000 1.072 98 L HN 0.690 nan 8.230 nan 0.000 0.468 99 D N 0.535 121.052 120.400 0.196 0.000 2.312 99 D HA 0.470 5.111 4.640 0.002 0.000 0.248 99 D C 0.013 176.450 176.300 0.230 0.000 1.086 99 D CA 0.050 54.144 54.000 0.156 0.000 0.948 99 D CB 1.544 42.389 40.800 0.075 0.000 1.162 99 D HN 0.275 nan 8.370 nan 0.000 0.446 100 S N -0.774 115.040 115.700 0.191 0.000 2.632 100 S HA 0.733 5.204 4.470 0.002 0.000 0.289 100 S C -0.581 174.162 174.600 0.238 0.000 1.115 100 S CA -0.756 57.567 58.200 0.204 0.000 0.889 100 S CB 2.109 65.391 63.200 0.135 0.000 1.116 100 S HN 0.715 nan 8.310 nan 0.000 0.486 101 T N -0.025 114.626 114.554 0.161 0.000 2.840 101 T HA 0.532 4.883 4.350 0.002 0.000 0.317 101 T C -0.512 174.154 174.700 -0.056 0.000 1.401 101 T CA -0.518 61.609 62.100 0.045 0.000 1.028 101 T CB 1.089 69.979 68.868 0.038 0.000 1.317 101 T HN 1.055 nan 8.240 nan 0.000 0.495 102 I N 0.527 120.970 120.570 -0.212 0.000 4.050 102 I HA 0.749 4.920 4.170 0.002 0.000 0.327 102 I C 0.705 176.704 176.117 -0.197 0.000 1.473 102 I CA -0.301 60.889 61.300 -0.184 0.000 1.124 102 I CB 0.168 38.029 38.000 -0.232 0.000 1.129 102 I HN 0.931 nan 8.210 nan 0.000 0.428 103 G N 1.058 109.742 108.800 -0.194 0.000 2.316 103 G HA2 -0.134 3.827 3.960 0.002 0.000 0.349 103 G HA3 -0.134 3.827 3.960 0.002 0.000 0.349 103 G C 0.224 175.113 174.900 -0.018 0.000 1.274 103 G CA -0.199 44.900 45.100 -0.002 0.000 1.018 103 G HN 0.106 nan 8.290 nan 0.000 0.486 104 S N -0.733 115.044 115.700 0.129 0.000 2.380 104 S HA -0.155 4.316 4.470 0.002 0.000 0.229 104 S C 1.492 176.142 174.600 0.082 0.000 1.050 104 S CA 3.021 61.286 58.200 0.109 0.000 1.100 104 S CB -0.381 62.868 63.200 0.082 0.000 0.984 104 S HN 2.564 nan 8.310 nan 0.000 0.434 105 H N -0.392 118.622 119.070 -0.093 0.000 4.597 105 H HA -0.147 4.410 4.556 0.002 0.000 0.094 105 H C -0.136 175.068 175.328 -0.208 0.000 0.617 105 H CA 1.475 57.450 56.048 -0.121 0.000 1.001 105 H CB -1.824 27.876 29.762 -0.102 0.000 0.416 105 H HN 0.401 nan 8.280 nan 0.000 0.786 106 T N 2.861 117.111 114.554 -0.507 0.000 2.897 106 T HA 0.549 4.900 4.350 0.002 0.000 0.294 106 T C 0.485 174.831 174.700 -0.589 0.000 1.004 106 T CA 0.213 61.850 62.100 -0.771 0.000 1.106 106 T CB 1.161 69.223 68.868 -1.343 0.000 0.949 106 T HN 0.766 nan 8.240 nan 0.000 0.520 107 N N 0.385 118.878 118.700 -0.344 0.000 3.316 107 N HA 0.315 5.056 4.740 0.002 0.000 0.300 107 N C 0.636 176.109 175.510 -0.062 0.000 1.567 107 N CA -0.877 52.095 53.050 -0.130 0.000 0.821 107 N CB 0.442 38.891 38.487 -0.064 0.000 1.748 107 N HN 0.179 nan 8.380 nan 0.000 0.603 108 E N -0.473 119.725 120.200 -0.003 0.000 2.164 108 E HA -0.262 4.089 4.350 0.002 0.000 0.206 108 E C 0.899 177.498 176.600 -0.002 0.000 1.032 108 E CA 2.024 58.432 56.400 0.013 0.000 0.832 108 E CB -0.161 29.548 29.700 0.015 0.000 0.742 108 E HN 0.598 nan 8.360 nan 0.000 0.460 109 Q N -0.223 119.563 119.800 -0.022 0.000 2.408 109 Q HA 0.108 4.449 4.340 0.002 0.000 0.205 109 Q C 0.287 176.262 176.000 -0.042 0.000 0.919 109 Q CA -0.073 55.716 55.803 -0.023 0.000 0.932 109 Q CB 0.568 29.295 28.738 -0.018 0.000 1.058 109 Q HN -0.035 nan 8.270 nan 0.000 0.517 110 S N 0.236 115.889 115.700 -0.080 0.000 2.552 110 S HA 0.100 4.571 4.470 0.002 0.000 0.289 110 S C -0.090 174.464 174.600 -0.076 0.000 1.304 110 S CA -0.321 57.809 58.200 -0.116 0.000 1.063 110 S CB 0.873 63.935 63.200 -0.231 0.000 0.848 110 S HN 0.027 nan 8.310 nan 0.000 0.499 111 V N 2.844 122.719 119.914 -0.064 0.000 2.334 111 V HA 0.511 4.632 4.120 0.002 0.000 0.267 111 V C 0.364 176.436 176.094 -0.037 0.000 1.040 111 V CA -0.416 61.863 62.300 -0.035 0.000 0.866 111 V CB 0.290 32.099 31.823 -0.024 0.000 1.019 111 V HN 0.963 nan 8.190 nan 0.000 0.468 112 A N 7.763 130.573 122.820 -0.017 0.000 2.978 112 A HA 0.628 4.949 4.320 0.002 0.000 0.341 112 A C -1.397 176.206 177.584 0.032 0.000 1.105 112 A CA -1.222 50.816 52.037 0.002 0.000 0.819 112 A CB 0.785 19.782 19.000 -0.004 0.000 1.080 112 A HN 0.580 nan 8.150 nan 0.000 0.476 113 P HA -0.090 nan 4.420 nan 0.000 0.218 113 P C 1.168 178.489 177.300 0.034 0.000 1.149 113 P CA 1.755 64.871 63.100 0.026 0.000 0.817 113 P CB 0.010 31.716 31.700 0.010 0.000 0.785 114 G N 0.051 108.876 108.800 0.041 0.000 2.356 114 G HA2 -0.226 3.735 3.960 0.002 0.000 0.296 114 G HA3 -0.226 3.735 3.960 0.002 0.000 0.296 114 G C 1.066 175.978 174.900 0.019 0.000 1.022 114 G CA 0.390 45.520 45.100 0.050 0.000 0.961 114 G HN 0.563 nan 8.290 nan 0.000 0.510 115 A N -0.653 122.172 122.820 0.008 0.000 1.897 115 A HA 0.113 4.434 4.320 0.002 0.000 0.215 115 A C 2.088 179.666 177.584 -0.010 0.000 1.181 115 A CA 2.188 54.225 52.037 0.001 0.000 0.620 115 A CB -0.169 18.833 19.000 0.003 0.000 0.821 115 A HN 0.502 nan 8.150 nan 0.000 0.443 116 D N -0.480 119.907 120.400 -0.021 0.000 2.162 116 D HA -0.034 4.606 4.640 0.002 0.000 0.205 116 D C -0.254 176.013 176.300 -0.055 0.000 0.964 116 D CA 0.781 54.756 54.000 -0.041 0.000 0.847 116 D CB -0.022 40.746 40.800 -0.054 0.000 0.988 116 D HN 0.261 nan 8.370 nan 0.000 0.480 117 D N -0.037 120.344 120.400 -0.032 0.000 2.477 117 D HA 0.179 4.820 4.640 0.002 0.000 0.239 117 D C -1.178 175.139 176.300 0.029 0.000 1.102 117 D CA -0.326 53.677 54.000 0.004 0.000 0.901 117 D CB 0.614 41.431 40.800 0.028 0.000 1.026 117 D HN -0.158 nan 8.370 nan 0.000 0.515 118 D N 2.144 122.463 120.400 -0.134 0.000 2.819 118 D HA 0.277 4.918 4.640 0.002 0.000 0.326 118 D C 1.295 177.504 176.300 -0.151 0.000 1.408 118 D CA -0.171 53.674 54.000 -0.258 0.000 0.811 118 D CB 0.336 40.695 40.800 -0.735 0.000 1.148 118 D HN 0.289 nan 8.370 nan 0.000 0.457 119 A N -0.217 122.564 122.820 -0.066 0.000 1.940 119 A HA -0.185 4.136 4.320 0.002 0.000 0.219 119 A C 2.248 179.836 177.584 0.006 0.000 1.176 119 A CA 2.107 54.136 52.037 -0.014 0.000 0.631 119 A CB -0.602 18.399 19.000 0.003 0.000 0.814 119 A HN 0.409 nan 8.150 nan 0.000 0.446 120 S N -0.535 115.153 115.700 -0.020 0.000 2.382 120 S HA 0.005 4.476 4.470 0.002 0.000 0.228 120 S C 1.995 176.591 174.600 -0.008 0.000 1.027 120 S CA 1.416 59.606 58.200 -0.016 0.000 0.991 120 S CB -1.057 62.109 63.200 -0.057 0.000 0.823 120 S HN 0.663 nan 8.310 nan 0.000 0.469 121 G N 1.878 110.663 108.800 -0.024 0.000 2.403 121 G HA2 0.022 3.983 3.960 0.002 0.000 0.216 121 G HA3 0.022 3.983 3.960 0.002 0.000 0.216 121 G C 1.386 176.343 174.900 0.096 0.000 1.154 121 G CA 0.754 45.866 45.100 0.021 0.000 0.784 121 G HN 0.463 nan 8.290 nan 0.000 0.538 122 I N 1.973 122.600 120.570 0.095 0.000 2.226 122 I HA -0.098 4.073 4.170 0.002 0.000 0.245 122 I C 3.215 179.481 176.117 0.249 0.000 1.100 122 I CA 1.131 62.550 61.300 0.200 0.000 1.374 122 I CB -1.286 36.801 38.000 0.146 0.000 1.057 122 I HN 0.250 nan 8.210 nan 0.000 0.413 123 A N 0.963 123.888 122.820 0.175 0.000 1.902 123 A HA -0.115 4.206 4.320 0.002 0.000 0.217 123 A C 2.600 180.272 177.584 0.146 0.000 1.181 123 A CA 1.969 54.110 52.037 0.174 0.000 0.623 123 A CB -0.744 18.331 19.000 0.125 0.000 0.818 123 A HN 0.407 nan 8.150 nan 0.000 0.443 124 A N -0.451 122.441 122.820 0.121 0.000 1.858 124 A HA -0.041 4.280 4.320 0.002 0.000 0.216 124 A C 2.234 179.891 177.584 0.120 0.000 1.190 124 A CA 1.901 54.006 52.037 0.112 0.000 0.617 124 A CB -1.106 17.961 19.000 0.112 0.000 0.827 124 A HN 0.432 nan 8.150 nan 0.000 0.443 125 V N -0.066 119.942 119.914 0.157 0.000 2.287 125 V HA -0.270 3.851 4.120 0.002 0.000 0.248 125 V C 2.746 178.837 176.094 -0.005 0.000 1.053 125 V CA 2.557 64.940 62.300 0.138 0.000 1.027 125 V CB -1.415 30.546 31.823 0.229 0.000 0.646 125 V HN 0.628 nan 8.190 nan 0.000 0.447 126 T N -0.510 114.117 114.554 0.123 0.000 2.720 126 T HA -0.237 4.114 4.350 0.002 0.000 0.268 126 T C 1.929 176.601 174.700 -0.046 0.000 1.037 126 T CA 1.851 63.998 62.100 0.077 0.000 1.144 126 T CB -0.228 68.849 68.868 0.348 0.000 0.864 126 T HN 0.530 nan 8.240 nan 0.000 0.444 127 E N 0.855 121.064 120.200 0.015 0.000 2.107 127 E HA -0.059 4.292 4.350 0.002 0.000 0.191 127 E C 2.083 178.652 176.600 -0.052 0.000 0.982 127 E CA 0.610 57.004 56.400 -0.010 0.000 0.809 127 E CB -0.531 29.187 29.700 0.030 0.000 0.756 127 E HN 0.259 nan 8.360 nan 0.000 0.459 128 V N 0.755 120.648 119.914 -0.035 0.000 2.287 128 V HA -0.274 3.847 4.120 0.002 0.000 0.248 128 V C 2.381 178.380 176.094 -0.159 0.000 1.053 128 V CA 1.937 64.221 62.300 -0.027 0.000 1.027 128 V CB -0.462 31.422 31.823 0.102 0.000 0.646 128 V HN 0.320 nan 8.190 nan 0.000 0.447 129 I N -0.544 119.809 120.570 -0.361 0.000 2.179 129 I HA -0.274 3.897 4.170 0.002 0.000 0.242 129 I C 2.758 178.664 176.117 -0.352 0.000 1.088 129 I CA 1.835 62.768 61.300 -0.611 0.000 1.357 129 I CB -0.447 36.985 38.000 -0.946 0.000 1.051 129 I HN 0.218 nan 8.210 nan 0.000 0.409 130 R N 0.735 121.090 120.500 -0.243 0.000 2.094 130 R HA -0.189 4.152 4.340 0.002 0.000 0.239 130 R C 2.315 178.503 176.300 -0.186 0.000 1.137 130 R CA 2.100 58.096 56.100 -0.172 0.000 0.943 130 R CB -0.318 29.919 30.300 -0.105 0.000 0.850 130 R HN 0.169 nan 8.270 nan 0.000 0.433 131 V N 1.425 121.232 119.914 -0.179 0.000 2.343 131 V HA -0.253 3.868 4.120 0.002 0.000 0.247 131 V C 2.420 178.300 176.094 -0.356 0.000 1.051 131 V CA 1.721 63.880 62.300 -0.234 0.000 1.036 131 V CB -0.408 31.321 31.823 -0.156 0.000 0.654 131 V HN 0.356 nan 8.190 nan 0.000 0.451 132 L N -0.371 120.692 121.223 -0.267 0.000 2.046 132 L HA -0.147 4.194 4.340 0.002 0.000 0.208 132 L C 2.626 179.377 176.870 -0.199 0.000 1.077 132 L CA 1.615 56.311 54.840 -0.240 0.000 0.747 132 L CB -0.609 41.436 42.059 -0.023 0.000 0.896 132 L HN 0.313 nan 8.230 nan 0.000 0.432 133 S N -0.388 115.198 115.700 -0.188 0.000 2.355 133 S HA -0.174 4.297 4.470 0.002 0.000 0.222 133 S C 1.783 176.281 174.600 -0.171 0.000 1.031 133 S CA 1.157 59.266 58.200 -0.152 0.000 0.993 133 S CB -0.174 62.929 63.200 -0.161 0.000 0.859 133 S HN 0.435 nan 8.310 nan 0.000 0.453 134 E N 1.123 121.195 120.200 -0.213 0.000 2.265 134 E HA -0.023 4.328 4.350 0.002 0.000 0.196 134 E C 0.814 177.255 176.600 -0.266 0.000 0.996 134 E CA 0.537 56.813 56.400 -0.207 0.000 0.832 134 E CB -0.083 29.500 29.700 -0.195 0.000 0.756 134 E HN 0.379 nan 8.360 nan 0.000 0.491 135 N N 0.989 119.434 118.700 -0.425 0.000 2.235 135 N HA 0.027 4.768 4.740 0.002 0.000 0.209 135 N C -0.443 174.909 175.510 -0.263 0.000 1.122 135 N CA 0.005 52.726 53.050 -0.548 0.000 0.845 135 N CB 0.429 38.030 38.487 -1.477 0.000 1.004 135 N HN 0.103 nan 8.380 nan 0.000 0.499 136 N N 1.308 119.923 118.700 -0.141 0.000 2.714 136 N HA -0.235 4.505 4.740 0.002 0.000 0.252 136 N C -0.514 175.059 175.510 0.106 0.000 1.014 136 N CA 0.444 53.485 53.050 -0.015 0.000 0.735 136 N CB -1.350 37.133 38.487 -0.006 0.000 0.924 136 N HN 0.268 nan 8.380 nan 0.000 0.540 137 F N 1.481 121.404 119.950 -0.044 0.000 2.608 137 F HA 0.078 4.606 4.527 0.002 0.000 0.380 137 F C 0.905 176.753 175.800 0.081 0.000 1.083 137 F CA 0.170 58.244 58.000 0.123 0.000 1.266 137 F CB 0.568 39.664 39.000 0.161 0.000 1.076 137 F HN 0.088 nan 8.300 nan 0.000 0.574 138 Q N 8.287 127.859 119.800 -0.379 0.000 2.523 138 Q HA 0.389 4.730 4.340 0.002 0.000 0.251 138 Q C -2.494 173.058 176.000 -0.747 0.000 1.033 138 Q CA -2.309 53.216 55.803 -0.463 0.000 0.746 138 Q CB 0.774 29.397 28.738 -0.191 0.000 1.189 138 Q HN 0.330 nan 8.270 nan 0.000 0.508 139 P HA 0.068 nan 4.420 nan 0.000 0.272 139 P C -0.215 176.857 177.300 -0.381 0.000 1.223 139 P CA -0.082 62.550 63.100 -0.780 0.000 0.784 139 P CB 1.334 32.714 31.700 -0.533 0.000 0.923 140 K N 1.000 121.246 120.400 -0.257 0.000 2.116 140 K HA 0.012 4.333 4.320 0.002 0.000 0.203 140 K C 1.138 177.615 176.600 -0.204 0.000 1.052 140 K CA 0.831 57.005 56.287 -0.188 0.000 0.952 140 K CB 0.092 32.515 32.500 -0.128 0.000 0.729 140 K HN 0.418 nan 8.250 nan 0.000 0.446 141 R N 0.618 120.985 120.500 -0.222 0.000 2.549 141 R HA 0.243 4.584 4.340 0.002 0.000 0.267 141 R C -0.194 175.875 176.300 -0.384 0.000 1.045 141 R CA -0.407 55.523 56.100 -0.284 0.000 1.115 141 R CB 1.468 31.620 30.300 -0.246 0.000 1.121 141 R HN -0.096 nan 8.270 nan 0.000 0.543 142 S N 0.939 116.273 115.700 -0.609 0.000 2.565 142 S HA 0.323 4.794 4.470 0.002 0.000 0.276 142 S C 0.039 174.288 174.600 -0.585 0.000 1.326 142 S CA -0.272 57.416 58.200 -0.852 0.000 1.045 142 S CB 0.354 62.416 63.200 -1.897 0.000 0.918 142 S HN 0.280 nan 8.310 nan 0.000 0.505 143 I N 2.018 122.386 120.570 -0.336 0.000 2.465 143 I HA 0.582 4.753 4.170 0.002 0.000 0.291 143 I C -0.210 175.914 176.117 0.011 0.000 1.014 143 I CA -0.771 60.419 61.300 -0.184 0.000 1.093 143 I CB 1.830 39.657 38.000 -0.288 0.000 1.267 143 I HN 0.599 nan 8.210 nan 0.000 0.431 144 A N 6.363 129.215 122.820 0.053 0.000 2.318 144 A HA 0.813 5.134 4.320 0.002 0.000 0.317 144 A C -1.181 176.308 177.584 -0.158 0.000 1.159 144 A CA -0.321 51.815 52.037 0.165 0.000 0.799 144 A CB 0.458 19.667 19.000 0.348 0.000 1.194 144 A HN 0.514 nan 8.150 nan 0.000 0.479 145 F N 2.029 122.029 119.950 0.084 0.000 2.415 145 F HA 0.664 5.192 4.527 0.001 0.000 0.348 145 F C 0.425 176.288 175.800 0.105 0.000 1.119 145 F CA -0.276 57.699 58.000 -0.043 0.000 1.069 145 F CB 1.684 40.450 39.000 -0.390 0.000 1.124 145 F HN 0.382 nan 8.300 nan 0.000 0.472 146 M N 2.974 122.725 119.600 0.253 0.000 2.457 146 M HA 0.688 5.169 4.480 0.002 0.000 0.300 146 M C -0.939 175.351 176.300 -0.016 0.000 1.141 146 M CA -0.901 54.470 55.300 0.118 0.000 0.901 146 M CB 2.509 35.012 32.600 -0.161 0.000 1.687 146 M HN 0.621 nan 8.290 nan 0.000 0.449 147 A N 2.913 125.720 122.820 -0.021 0.000 2.360 147 A HA 0.690 5.011 4.320 0.002 0.000 0.309 147 A C -1.555 175.981 177.584 -0.080 0.000 1.311 147 A CA -0.505 51.475 52.037 -0.095 0.000 0.805 147 A CB 0.110 18.991 19.000 -0.199 0.000 1.144 147 A HN 0.712 nan 8.150 nan 0.000 0.486 148 Y N 1.326 121.747 120.300 0.203 0.000 2.319 148 Y HA 0.461 5.011 4.550 0.002 0.000 0.328 148 Y C 1.032 177.007 175.900 0.125 0.000 1.133 148 Y CA -0.026 58.174 58.100 0.168 0.000 1.265 148 Y CB 0.843 39.391 38.460 0.147 0.000 1.218 148 Y HN 0.749 nan 8.280 nan 0.000 0.508 149 A N 2.481 125.457 122.820 0.260 0.000 2.351 149 A HA 0.569 4.890 4.320 0.002 0.000 0.257 149 A C 0.955 178.519 177.584 -0.034 0.000 1.087 149 A CA -0.115 52.010 52.037 0.147 0.000 0.798 149 A CB -0.537 18.630 19.000 0.278 0.000 1.033 149 A HN 1.731 nan 8.150 nan 0.000 0.488 150 A N 0.157 122.878 122.820 -0.165 0.000 2.832 150 A HA -0.174 4.147 4.320 0.002 0.000 0.280 150 A C 1.323 178.646 177.584 -0.434 0.000 1.464 150 A CA 1.257 52.998 52.037 -0.493 0.000 0.804 150 A CB -1.990 16.519 19.000 -0.819 0.000 1.020 150 A HN 1.037 nan 8.150 nan 0.000 0.563 151 E N 0.148 120.167 120.200 -0.301 0.000 2.153 151 E HA -0.189 4.162 4.350 0.002 0.000 0.194 151 E C 1.411 177.760 176.600 -0.418 0.000 0.988 151 E CA 1.462 57.632 56.400 -0.383 0.000 0.811 151 E CB -0.053 29.308 29.700 -0.566 0.000 0.746 151 E HN 0.783 nan 8.360 nan 0.000 0.466 152 E N 0.187 120.150 120.200 -0.395 0.000 2.482 152 E HA -0.051 4.300 4.350 0.002 0.000 0.196 152 E C 1.351 177.772 176.600 -0.299 0.000 1.047 152 E CA 0.623 56.848 56.400 -0.292 0.000 0.869 152 E CB 0.537 30.145 29.700 -0.154 0.000 0.836 152 E HN 0.231 nan 8.360 nan 0.000 0.520 153 V N -3.628 116.014 119.914 -0.454 0.000 2.915 153 V HA 0.654 4.775 4.120 0.002 0.000 0.364 153 V C 0.696 176.556 176.094 -0.389 0.000 1.354 153 V CA -0.035 61.983 62.300 -0.471 0.000 1.213 153 V CB 0.263 31.565 31.823 -0.868 0.000 1.268 153 V HN 0.098 nan 8.190 nan 0.000 0.557 154 G N 0.883 109.503 108.800 -0.301 0.000 2.155 154 G HA2 -0.132 3.829 3.960 0.002 0.000 0.135 154 G HA3 -0.132 3.829 3.960 0.002 0.000 0.135 154 G C 0.137 174.888 174.900 -0.248 0.000 1.023 154 G CA -0.317 44.644 45.100 -0.231 0.000 0.688 154 G HN 1.103 nan 8.290 nan 0.000 0.499 155 L N -1.748 119.302 121.223 -0.288 0.000 3.717 155 L HA -0.277 4.064 4.340 0.002 0.000 0.414 155 L C 2.347 179.047 176.870 -0.285 0.000 1.228 155 L CA 1.099 55.762 54.840 -0.295 0.000 0.918 155 L CB -1.443 40.441 42.059 -0.292 0.000 1.865 155 L HN 0.515 nan 8.230 nan 0.000 0.922 156 R N 0.614 120.939 120.500 -0.292 0.000 2.066 156 R HA -0.092 4.249 4.340 0.002 0.000 0.232 156 R C 2.185 178.342 176.300 -0.237 0.000 1.131 156 R CA 1.665 57.624 56.100 -0.234 0.000 0.955 156 R CB -0.256 29.905 30.300 -0.232 0.000 0.851 156 R HN 0.601 nan 8.270 nan 0.000 0.432 157 G N 1.089 109.713 108.800 -0.293 0.000 2.421 157 G HA2 -0.296 3.665 3.960 0.002 0.000 0.216 157 G HA3 -0.296 3.665 3.960 0.002 0.000 0.216 157 G C 1.609 176.438 174.900 -0.117 0.000 1.171 157 G CA 1.190 46.090 45.100 -0.334 0.000 0.775 157 G HN 0.470 nan 8.290 nan 0.000 0.543 158 S N -0.232 115.301 115.700 -0.279 0.000 2.406 158 S HA -0.091 4.380 4.470 0.002 0.000 0.228 158 S C 2.185 176.480 174.600 -0.507 0.000 1.020 158 S CA 1.466 59.325 58.200 -0.568 0.000 0.965 158 S CB -0.268 62.275 63.200 -1.095 0.000 0.798 158 S HN 0.520 nan 8.310 nan 0.000 0.488 159 Q N 1.096 120.680 119.800 -0.359 0.000 2.079 159 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 159 Q C 1.258 177.134 176.000 -0.207 0.000 0.974 159 Q CA 1.789 57.419 55.803 -0.288 0.000 0.840 159 Q CB -0.230 28.384 28.738 -0.206 0.000 0.898 159 Q HN 0.486 nan 8.270 nan 0.000 0.430 160 D N 0.126 120.457 120.400 -0.115 0.000 2.097 160 D HA -0.146 4.495 4.640 0.002 0.000 0.195 160 D C 1.831 178.123 176.300 -0.013 0.000 0.989 160 D CA 0.867 54.868 54.000 0.002 0.000 0.827 160 D CB -0.048 40.864 40.800 0.185 0.000 0.966 160 D HN 0.196 nan 8.370 nan 0.000 0.456 161 L N 0.702 121.896 121.223 -0.049 0.000 2.056 161 L HA -0.013 4.328 4.340 0.002 0.000 0.207 161 L C 2.370 179.061 176.870 -0.299 0.000 1.078 161 L CA 1.275 56.071 54.840 -0.073 0.000 0.749 161 L CB -0.993 41.086 42.059 0.032 0.000 0.901 161 L HN -0.055 nan 8.230 nan 0.000 0.433 162 A N -0.408 121.993 122.820 -0.698 0.000 1.902 162 A HA -0.200 4.121 4.320 0.002 0.000 0.217 162 A C 2.126 179.605 177.584 -0.175 0.000 1.181 162 A CA 1.807 53.322 52.037 -0.870 0.000 0.623 162 A CB -0.588 17.733 19.000 -1.131 0.000 0.818 162 A HN 0.485 nan 8.150 nan 0.000 0.443 163 N N -0.263 118.354 118.700 -0.138 0.000 2.142 163 N HA -0.175 4.566 4.740 0.002 0.000 0.186 163 N C 1.923 177.463 175.510 0.050 0.000 1.023 163 N CA 1.521 54.557 53.050 -0.023 0.000 0.852 163 N CB -0.548 37.914 38.487 -0.042 0.000 0.998 163 N HN 0.795 nan 8.380 nan 0.000 0.424 164 Q N -0.194 119.646 119.800 0.066 0.000 2.084 164 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 164 Q C 1.417 177.533 176.000 0.195 0.000 0.978 164 Q CA 1.215 57.089 55.803 0.118 0.000 0.844 164 Q CB -0.202 28.615 28.738 0.131 0.000 0.898 164 Q HN 0.297 nan 8.270 nan 0.000 0.426 165 Y N 1.278 121.587 120.300 0.016 0.000 2.165 165 Y HA -0.180 4.371 4.550 0.002 0.000 0.286 165 Y C 2.423 178.390 175.900 0.112 0.000 1.155 165 Y CA 1.560 59.680 58.100 0.032 0.000 1.164 165 Y CB -0.305 38.225 38.460 0.116 0.000 0.978 165 Y HN 0.142 nan 8.280 nan 0.000 0.513 166 K N -0.545 120.057 120.400 0.337 0.000 2.057 166 K HA -0.136 4.185 4.320 0.002 0.000 0.206 166 K C 2.303 178.980 176.600 0.128 0.000 1.050 166 K CA 1.415 57.865 56.287 0.272 0.000 0.935 166 K CB -0.114 32.503 32.500 0.196 0.000 0.715 166 K HN 0.153 nan 8.250 nan 0.000 0.439 167 S N 1.275 117.028 115.700 0.088 0.000 2.359 167 S HA -0.138 4.333 4.470 0.002 0.000 0.224 167 S C 1.387 176.005 174.600 0.030 0.000 1.035 167 S CA 1.417 59.645 58.200 0.046 0.000 1.018 167 S CB -0.190 63.031 63.200 0.034 0.000 0.876 167 S HN 0.397 nan 8.310 nan 0.000 0.448 168 E N 0.266 120.473 120.200 0.012 0.000 2.515 168 E HA 0.079 4.430 4.350 0.002 0.000 0.201 168 E C 1.128 177.714 176.600 -0.023 0.000 1.071 168 E CA 0.236 56.614 56.400 -0.036 0.000 0.880 168 E CB -0.283 29.339 29.700 -0.129 0.000 0.828 168 E HN 0.563 nan 8.360 nan 0.000 0.540 169 G N 2.308 111.125 108.800 0.028 0.000 2.249 169 G HA2 -0.344 3.617 3.960 0.002 0.000 0.273 169 G HA3 -0.344 3.617 3.960 0.002 0.000 0.273 169 G C -0.138 174.796 174.900 0.057 0.000 1.036 169 G CA 0.301 45.436 45.100 0.058 0.000 0.824 169 G HN 0.171 nan 8.290 nan 0.000 0.504 170 K N 0.152 120.555 120.400 0.005 0.000 2.322 170 K HA 0.132 4.453 4.320 0.002 0.000 0.283 170 K C 0.591 177.257 176.600 0.110 0.000 1.042 170 K CA -0.375 55.873 56.287 -0.065 0.000 0.958 170 K CB 0.590 32.761 32.500 -0.549 0.000 0.984 170 K HN 0.356 nan 8.250 nan 0.000 0.473 171 N N 3.453 122.275 118.700 0.203 0.000 2.555 171 N HA 0.041 4.782 4.740 0.002 0.000 0.244 171 N C -0.960 174.657 175.510 0.180 0.000 1.114 171 N CA -0.398 52.779 53.050 0.211 0.000 0.963 171 N CB 0.482 39.071 38.487 0.169 0.000 1.276 171 N HN 0.144 nan 8.380 nan 0.000 0.510 172 V N 4.598 124.504 119.914 -0.014 0.000 2.389 172 V HA 0.015 4.136 4.120 0.002 0.000 0.264 172 V C 1.461 177.512 176.094 -0.072 0.000 1.049 172 V CA -0.314 61.883 62.300 -0.172 0.000 0.932 172 V CB 1.123 32.521 31.823 -0.708 0.000 1.011 172 V HN 0.489 nan 8.190 nan 0.000 0.475 173 V N 3.735 123.618 119.914 -0.051 0.000 2.453 173 V HA -0.009 4.112 4.120 0.002 0.000 0.247 173 V C 0.923 176.903 176.094 -0.190 0.000 1.048 173 V CA 1.562 63.809 62.300 -0.088 0.000 1.049 173 V CB -0.165 31.585 31.823 -0.123 0.000 0.672 173 V HN 0.986 nan 8.190 nan 0.000 0.457 174 S N -1.329 114.227 115.700 -0.240 0.000 2.543 174 S HA 0.784 5.255 4.470 0.002 0.000 0.274 174 S C -0.991 173.492 174.600 -0.195 0.000 1.149 174 S CA -0.123 57.830 58.200 -0.411 0.000 0.866 174 S CB 1.970 64.674 63.200 -0.827 0.000 1.111 174 S HN 0.777 nan 8.310 nan 0.000 0.457 175 A N 1.716 124.505 122.820 -0.052 0.000 2.385 175 A HA 0.752 5.073 4.320 0.002 0.000 0.290 175 A C -1.216 176.506 177.584 0.230 0.000 1.094 175 A CA -0.576 51.389 52.037 -0.120 0.000 0.729 175 A CB 1.101 19.676 19.000 -0.708 0.000 1.194 175 A HN 1.223 nan 8.150 nan 0.000 0.442 176 L N 1.702 123.013 121.223 0.147 0.000 2.295 176 L HA 0.737 5.078 4.340 0.002 0.000 0.285 176 L C -0.148 176.800 176.870 0.129 0.000 1.035 176 L CA -0.182 54.688 54.840 0.050 0.000 0.806 176 L CB 1.767 43.649 42.059 -0.296 0.000 1.214 176 L HN 0.752 nan 8.230 nan 0.000 0.426 177 Q N 4.222 124.114 119.800 0.153 0.000 2.322 177 Q HA 0.608 4.949 4.340 0.002 0.000 0.265 177 Q C -1.941 174.157 176.000 0.163 0.000 0.985 177 Q CA -0.169 55.777 55.803 0.239 0.000 0.849 177 Q CB 1.425 30.351 28.738 0.313 0.000 1.274 177 Q HN 0.731 nan 8.270 nan 0.000 0.449 178 L N 3.667 125.000 121.223 0.183 0.000 2.298 178 L HA 0.569 4.910 4.340 0.002 0.000 0.284 178 L C -0.864 176.073 176.870 0.111 0.000 1.013 178 L CA -0.594 54.319 54.840 0.123 0.000 0.824 178 L CB 1.599 43.727 42.059 0.115 0.000 1.221 178 L HN 0.636 nan 8.230 nan 0.000 0.418 179 D N 6.624 127.077 120.400 0.087 0.000 2.319 179 D HA 0.363 5.004 4.640 0.002 0.000 0.237 179 D C -0.690 175.676 176.300 0.109 0.000 1.353 179 D CA -0.232 53.841 54.000 0.122 0.000 0.992 179 D CB 1.017 41.961 40.800 0.240 0.000 1.368 179 D HN 0.475 nan 8.370 nan 0.000 0.564 180 M N 1.546 121.118 119.600 -0.046 0.000 4.031 180 M HA -0.176 4.305 4.480 0.002 0.000 0.157 180 M C 0.272 176.306 176.300 -0.443 0.000 1.530 180 M CA 0.746 55.941 55.300 -0.176 0.000 1.092 180 M CB -1.337 31.189 32.600 -0.123 0.000 1.345 180 M HN 0.429 nan 8.290 nan 0.000 0.210 181 T N -3.107 111.162 114.554 -0.474 0.000 3.043 181 T HA 0.299 4.650 4.350 0.002 0.000 0.272 181 T C 0.556 174.942 174.700 -0.524 0.000 0.990 181 T CA 0.325 61.872 62.100 -0.922 0.000 0.897 181 T CB 0.187 68.653 68.868 -0.669 0.000 1.111 181 T HN 0.625 nan 8.240 nan 0.000 0.529 182 N N 0.446 119.057 118.700 -0.149 0.000 2.232 182 N HA 0.232 4.973 4.740 0.002 0.000 0.240 182 N C -1.506 174.106 175.510 0.170 0.000 1.307 182 N CA -0.593 52.503 53.050 0.078 0.000 0.859 182 N CB 0.618 39.121 38.487 0.027 0.000 1.260 182 N HN 0.558 nan 8.380 nan 0.000 0.501 183 Y N 0.771 121.077 120.300 0.010 0.000 2.332 183 Y HA 0.382 4.933 4.550 0.002 0.000 0.326 183 Y C -0.524 175.233 175.900 -0.239 0.000 0.978 183 Y CA -1.028 57.010 58.100 -0.104 0.000 1.205 183 Y CB 0.876 39.276 38.460 -0.099 0.000 1.131 183 Y HN -0.197 nan 8.280 nan 0.000 0.462 184 K N 4.574 124.468 120.400 -0.843 0.000 2.127 184 K HA 0.262 4.583 4.320 0.002 0.000 0.261 184 K C 0.855 177.053 176.600 -0.670 0.000 1.129 184 K CA 0.294 56.043 56.287 -0.897 0.000 0.993 184 K CB -0.095 31.838 32.500 -0.945 0.000 1.410 184 K HN 1.034 nan 8.250 nan 0.000 0.380 185 G N 1.240 109.809 108.800 -0.386 0.000 2.777 185 G HA2 -0.015 3.946 3.960 0.002 0.000 0.211 185 G HA3 -0.015 3.946 3.960 0.002 0.000 0.211 185 G C 0.033 174.888 174.900 -0.075 0.000 1.149 185 G CA -0.014 44.985 45.100 -0.168 0.000 0.785 185 G HN 0.494 nan 8.290 nan 0.000 0.536 186 S N -1.630 114.025 115.700 -0.075 0.000 2.709 186 S HA 0.620 5.091 4.470 0.002 0.000 0.302 186 S C 1.266 175.840 174.600 -0.043 0.000 1.127 186 S CA -0.034 58.152 58.200 -0.022 0.000 0.905 186 S CB 1.690 64.914 63.200 0.039 0.000 1.151 186 S HN 0.194 nan 8.310 nan 0.000 0.510 187 A N 0.247 123.057 122.820 -0.017 0.000 1.930 187 A HA -0.003 4.318 4.320 0.002 0.000 0.217 187 A C 0.831 178.409 177.584 -0.010 0.000 1.175 187 A CA 1.251 53.276 52.037 -0.021 0.000 0.627 187 A CB -0.598 18.395 19.000 -0.010 0.000 0.815 187 A HN 0.732 nan 8.150 nan 0.000 0.443 188 Q N 0.682 120.488 119.800 0.011 0.000 2.395 188 Q HA 0.120 4.461 4.340 0.002 0.000 0.271 188 Q C 0.348 176.383 176.000 0.058 0.000 1.026 188 Q CA 0.444 56.261 55.803 0.023 0.000 0.900 188 Q CB 0.550 29.308 28.738 0.034 0.000 1.266 188 Q HN 0.440 nan 8.270 nan 0.000 0.430 189 D N 0.331 120.765 120.400 0.058 0.000 2.137 189 D HA -0.026 4.615 4.640 0.002 0.000 0.202 189 D C -0.156 176.178 176.300 0.056 0.000 0.970 189 D CA 1.013 55.083 54.000 0.116 0.000 0.837 189 D CB 0.498 41.305 40.800 0.012 0.000 0.981 189 D HN 0.183 nan 8.370 nan 0.000 0.475 190 V N 1.207 121.068 119.914 -0.089 0.000 2.709 190 V HA 0.305 4.426 4.120 0.002 0.000 0.308 190 V C -0.321 175.633 176.094 -0.232 0.000 1.062 190 V CA -0.758 61.375 62.300 -0.279 0.000 0.901 190 V CB 2.889 34.306 31.823 -0.676 0.000 1.003 190 V HN -0.246 nan 8.190 nan 0.000 0.425 191 V N 4.809 124.616 119.914 -0.178 0.000 2.407 191 V HA 0.487 4.608 4.120 0.002 0.000 0.291 191 V C -0.676 175.309 176.094 -0.183 0.000 1.018 191 V CA -0.508 61.729 62.300 -0.105 0.000 0.842 191 V CB 1.407 33.316 31.823 0.143 0.000 0.996 191 V HN 0.664 nan 8.190 nan 0.000 0.426 192 F N 4.830 124.703 119.950 -0.128 0.000 2.427 192 F HA 0.424 4.952 4.527 0.001 0.000 0.352 192 F C 0.554 176.382 175.800 0.047 0.000 1.100 192 F CA -0.502 57.450 58.000 -0.081 0.000 1.191 192 F CB 0.722 39.604 39.000 -0.197 0.000 1.128 192 F HN 0.213 nan 8.300 nan 0.000 0.533 193 I N 3.132 123.801 120.570 0.165 0.000 2.371 193 I HA 0.059 4.229 4.170 0.002 0.000 0.290 193 I C 1.279 177.452 176.117 0.094 0.000 1.028 193 I CA 0.083 61.420 61.300 0.061 0.000 1.345 193 I CB 1.073 38.987 38.000 -0.145 0.000 1.407 193 I HN 0.725 nan 8.210 nan 0.000 0.501 194 T N 0.313 114.935 114.554 0.112 0.000 3.040 194 T HA 0.089 4.440 4.350 0.002 0.000 0.250 194 T C 0.267 174.989 174.700 0.036 0.000 1.058 194 T CA -0.422 61.741 62.100 0.105 0.000 0.988 194 T CB -0.152 68.797 68.868 0.135 0.000 0.993 194 T HN 0.573 nan 8.240 nan 0.000 0.519 195 D N 0.269 120.684 120.400 0.024 0.000 2.193 195 D HA 0.213 4.854 4.640 0.002 0.000 0.249 195 D C -0.304 176.035 176.300 0.064 0.000 1.034 195 D CA -1.149 52.844 54.000 -0.012 0.000 0.902 195 D CB 0.391 41.209 40.800 0.029 0.000 1.182 195 D HN 0.226 nan 8.370 nan 0.000 0.436 196 Y N -1.398 118.708 120.300 -0.324 0.000 4.177 196 Y HA -0.263 4.288 4.550 0.001 0.000 0.227 196 Y C 0.428 176.057 175.900 -0.451 0.000 1.154 196 Y CA 1.187 58.883 58.100 -0.672 0.000 1.887 196 Y CB -2.147 36.138 38.460 -0.292 0.000 1.594 196 Y HN 0.799 nan 8.280 nan 0.000 0.668 197 T N -4.171 110.278 114.554 -0.174 0.000 2.865 197 T HA 0.452 4.803 4.350 0.002 0.000 0.294 197 T C -1.084 173.741 174.700 0.208 0.000 1.119 197 T CA -0.983 61.199 62.100 0.137 0.000 1.007 197 T CB 2.800 71.733 68.868 0.108 0.000 1.225 197 T HN 0.097 nan 8.240 nan 0.000 0.515 198 D N 0.778 121.353 120.400 0.291 0.000 2.317 198 D HA 0.237 4.878 4.640 0.002 0.000 0.234 198 D C 1.428 177.849 176.300 0.202 0.000 1.112 198 D CA -0.219 53.947 54.000 0.278 0.000 0.840 198 D CB 1.914 42.931 40.800 0.361 0.000 1.078 198 D HN 0.639 nan 8.370 nan 0.000 0.486 199 S N 3.272 119.055 115.700 0.139 0.000 2.423 199 S HA -0.165 4.306 4.470 0.002 0.000 0.231 199 S C 1.348 176.006 174.600 0.097 0.000 1.014 199 S CA 0.897 59.151 58.200 0.091 0.000 0.965 199 S CB -0.256 62.973 63.200 0.049 0.000 0.785 199 S HN 0.565 nan 8.310 nan 0.000 0.495 200 N N 0.442 119.219 118.700 0.129 0.000 2.142 200 N HA 0.018 4.759 4.740 0.002 0.000 0.186 200 N C 1.464 177.116 175.510 0.237 0.000 1.023 200 N CA 1.307 54.441 53.050 0.141 0.000 0.852 200 N CB -0.329 38.227 38.487 0.114 0.000 0.998 200 N HN 0.367 nan 8.380 nan 0.000 0.424 201 F N 2.073 122.071 119.950 0.081 0.000 2.102 201 F HA -0.121 4.407 4.527 0.002 0.000 0.298 201 F C 2.171 178.030 175.800 0.099 0.000 1.105 201 F CA 1.278 59.349 58.000 0.117 0.000 1.239 201 F CB -1.004 38.064 39.000 0.113 0.000 0.991 201 F HN -0.065 nan 8.300 nan 0.000 0.474 202 T N 0.865 115.402 114.554 -0.029 0.000 2.674 202 T HA -0.203 4.148 4.350 0.002 0.000 0.265 202 T C 1.911 176.411 174.700 -0.333 0.000 1.039 202 T CA 1.592 63.514 62.100 -0.296 0.000 1.150 202 T CB -0.295 68.488 68.868 -0.141 0.000 0.864 202 T HN 0.242 nan 8.240 nan 0.000 0.427 203 Q N 0.047 119.792 119.800 -0.092 0.000 2.135 203 Q HA -0.126 4.215 4.340 0.002 0.000 0.204 203 Q C 2.044 178.021 176.000 -0.038 0.000 0.981 203 Q CA 1.426 57.192 55.803 -0.060 0.000 0.856 203 Q CB -0.596 28.154 28.738 0.020 0.000 0.902 203 Q HN 0.719 nan 8.270 nan 0.000 0.425 204 Y N 1.255 121.532 120.300 -0.039 0.000 2.165 204 Y HA -0.209 4.343 4.550 0.002 0.000 0.286 204 Y C 2.037 177.912 175.900 -0.040 0.000 1.155 204 Y CA 1.367 59.481 58.100 0.023 0.000 1.164 204 Y CB -0.412 38.148 38.460 0.167 0.000 0.978 204 Y HN 0.015 nan 8.280 nan 0.000 0.513 205 L N -0.162 120.923 121.223 -0.230 0.000 2.131 205 L HA -0.214 4.127 4.340 0.002 0.000 0.210 205 L C 2.628 179.206 176.870 -0.487 0.000 1.092 205 L CA 1.856 56.469 54.840 -0.379 0.000 0.759 205 L CB -1.181 40.683 42.059 -0.324 0.000 0.903 205 L HN 0.420 nan 8.230 nan 0.000 0.435 206 T N -3.257 110.899 114.554 -0.663 0.000 2.867 206 T HA -0.226 4.125 4.350 0.002 0.000 0.268 206 T C 1.752 176.236 174.700 -0.360 0.000 1.057 206 T CA 1.158 62.832 62.100 -0.710 0.000 1.136 206 T CB -0.219 68.295 68.868 -0.590 0.000 0.874 206 T HN 0.365 nan 8.240 nan 0.000 0.466 207 Q N 0.602 120.241 119.800 -0.269 0.000 2.172 207 Q HA 0.214 4.555 4.340 0.002 0.000 0.200 207 Q C 2.407 178.261 176.000 -0.243 0.000 0.964 207 Q CA 0.984 56.673 55.803 -0.190 0.000 0.855 207 Q CB -0.417 28.242 28.738 -0.131 0.000 0.918 207 Q HN 0.497 nan 8.270 nan 0.000 0.444 208 L N -0.125 120.902 121.223 -0.327 0.000 2.046 208 L HA -0.198 4.143 4.340 0.002 0.000 0.208 208 L C 2.418 179.252 176.870 -0.059 0.000 1.077 208 L CA 1.057 55.796 54.840 -0.169 0.000 0.747 208 L CB -0.459 41.516 42.059 -0.139 0.000 0.896 208 L HN 0.375 nan 8.230 nan 0.000 0.432 209 M N -0.582 118.953 119.600 -0.108 0.000 2.117 209 M HA -0.208 4.273 4.480 0.002 0.000 0.262 209 M C 1.830 178.142 176.300 0.020 0.000 1.065 209 M CA 1.590 56.868 55.300 -0.038 0.000 1.114 209 M CB -0.679 31.852 32.600 -0.115 0.000 1.361 209 M HN 0.206 nan 8.290 nan 0.000 0.408 210 D N 0.299 120.702 120.400 0.005 0.000 2.123 210 D HA -0.182 4.459 4.640 0.002 0.000 0.196 210 D C 1.881 178.144 176.300 -0.062 0.000 0.992 210 D CA 1.448 55.465 54.000 0.029 0.000 0.833 210 D CB -0.202 40.611 40.800 0.022 0.000 0.954 210 D HN 0.342 nan 8.370 nan 0.000 0.455 211 E N -0.810 119.279 120.200 -0.186 0.000 2.051 211 E HA -0.104 4.247 4.350 0.002 0.000 0.189 211 E C 1.345 177.761 176.600 -0.306 0.000 0.979 211 E CA 1.083 57.260 56.400 -0.371 0.000 0.803 211 E CB -0.122 29.124 29.700 -0.757 0.000 0.761 211 E HN 0.299 nan 8.360 nan 0.000 0.451 212 Y N -0.918 119.362 120.300 -0.033 0.000 2.498 212 Y HA 0.383 4.933 4.550 0.001 0.000 0.259 212 Y C 0.643 176.529 175.900 -0.025 0.000 1.086 212 Y CA 0.095 58.176 58.100 -0.032 0.000 1.287 212 Y CB 0.714 39.149 38.460 -0.043 0.000 1.146 212 Y HN -0.072 nan 8.280 nan 0.000 0.523 213 L N 2.098 123.393 121.223 0.120 0.000 2.960 213 L HA 0.278 4.619 4.340 0.002 0.000 0.274 213 L C -1.714 175.188 176.870 0.053 0.000 1.327 213 L CA -0.900 53.978 54.840 0.064 0.000 0.860 213 L CB 0.908 42.983 42.059 0.026 0.000 1.239 213 L HN -0.106 nan 8.230 nan 0.000 0.551 214 P HA -0.137 nan 4.420 nan 0.000 0.223 214 P C 1.404 178.725 177.300 0.034 0.000 1.151 214 P CA 1.047 64.171 63.100 0.039 0.000 0.787 214 P CB 0.318 32.029 31.700 0.018 0.000 0.788 215 S N -1.263 114.453 115.700 0.027 0.000 2.527 215 S HA 0.042 4.513 4.470 0.002 0.000 0.222 215 S C 0.974 175.583 174.600 0.015 0.000 0.985 215 S CA -0.142 58.068 58.200 0.016 0.000 0.921 215 S CB -0.990 62.218 63.200 0.013 0.000 0.772 215 S HN 0.025 nan 8.310 nan 0.000 0.529 216 L N 2.428 123.667 121.223 0.026 0.000 2.399 216 L HA 0.454 4.795 4.340 0.002 0.000 0.266 216 L C 0.628 177.523 176.870 0.041 0.000 1.114 216 L CA -0.626 54.228 54.840 0.024 0.000 0.804 216 L CB 1.216 43.277 42.059 0.004 0.000 1.146 216 L HN 0.247 nan 8.230 nan 0.000 0.451 217 T N -1.562 112.999 114.554 0.013 0.000 2.940 217 T HA 0.680 5.031 4.350 0.002 0.000 0.288 217 T C -0.802 173.908 174.700 0.018 0.000 1.033 217 T CA -0.635 61.434 62.100 -0.051 0.000 1.033 217 T CB 1.666 70.484 68.868 -0.083 0.000 1.079 217 T HN 0.491 nan 8.240 nan 0.000 0.496 218 Y N -1.474 118.808 120.300 -0.029 0.000 2.588 218 Y HA 0.882 5.432 4.550 0.001 0.000 0.343 218 Y C -0.101 175.748 175.900 -0.086 0.000 1.065 218 Y CA -1.320 56.728 58.100 -0.087 0.000 1.038 218 Y CB 1.194 39.624 38.460 -0.050 0.000 1.297 218 Y HN 1.049 nan 8.280 nan 0.000 0.467 219 G N 0.534 109.334 108.800 0.000 0.000 2.975 219 G HA2 0.736 4.697 3.960 0.002 0.000 0.291 219 G HA3 0.736 4.697 3.960 0.002 0.000 0.291 219 G C -2.314 172.419 174.900 -0.277 0.000 1.334 219 G CA -1.124 43.971 45.100 -0.009 0.000 0.843 219 G HN 0.495 nan 8.290 nan 0.000 0.548 220 F N -0.558 119.541 119.950 0.248 0.000 2.601 220 F HA 0.682 5.210 4.527 0.002 0.000 0.309 220 F C -0.467 175.443 175.800 0.184 0.000 1.089 220 F CA -0.597 57.546 58.000 0.239 0.000 0.940 220 F CB 3.029 42.148 39.000 0.198 0.000 1.273 220 F HN 0.425 nan 8.300 nan 0.000 0.450 221 D N -0.517 120.086 120.400 0.338 0.000 2.713 221 D HA 0.486 5.127 4.640 0.002 0.000 0.306 221 D C -1.389 174.993 176.300 0.138 0.000 1.299 221 D CA -0.212 53.928 54.000 0.234 0.000 0.823 221 D CB 2.374 43.335 40.800 0.267 0.000 1.353 221 D HN 0.547 nan 8.370 nan 0.000 0.447 222 T N -2.155 112.423 114.554 0.040 0.000 2.908 222 T HA 0.421 4.772 4.350 0.002 0.000 0.290 222 T C 0.969 175.447 174.700 -0.370 0.000 1.034 222 T CA -0.516 61.532 62.100 -0.086 0.000 1.010 222 T CB 1.122 69.960 68.868 -0.049 0.000 1.068 222 T HN 0.423 nan 8.240 nan 0.000 0.481 223 c N 0.609 118.913 118.600 -0.495 0.000 2.467 223 c HA 0.455 5.026 4.570 0.002 0.000 0.279 223 c C 2.479 176.224 174.090 -0.575 0.000 1.347 223 c CA 1.038 56.779 56.329 -0.979 0.000 1.748 223 c CB -1.502 40.575 42.510 -0.721 0.000 1.977 223 c HN 1.337 nan 8.230 nan 0.000 0.501 224 G N -0.523 108.160 108.800 -0.195 0.000 2.176 224 G HA2 -0.241 3.719 3.960 0.002 0.000 0.253 224 G HA3 -0.241 3.719 3.960 0.002 0.000 0.253 224 G C -0.046 174.990 174.900 0.227 0.000 0.979 224 G CA 0.825 45.948 45.100 0.038 0.000 0.641 224 G HN 0.971 nan 8.290 nan 0.000 0.530 225 Y N -4.054 116.221 120.300 -0.042 0.000 2.750 225 Y HA 0.739 5.290 4.550 0.002 0.000 0.335 225 Y C -0.066 175.655 175.900 -0.299 0.000 1.252 225 Y CA -1.462 56.607 58.100 -0.052 0.000 1.064 225 Y CB 0.603 39.022 38.460 -0.069 0.000 1.321 225 Y HN 1.011 nan 8.280 nan 0.000 0.451 226 A N 0.901 123.344 122.820 -0.628 0.000 2.899 226 A HA 0.363 4.684 4.320 0.002 0.000 0.287 226 A C 0.952 178.082 177.584 -0.756 0.000 1.715 226 A CA 0.160 51.540 52.037 -1.094 0.000 1.393 226 A CB -1.729 16.659 19.000 -1.019 0.000 1.070 226 A HN 1.273 nan 8.150 nan 0.000 0.587 227 c N -0.153 117.902 118.600 -0.908 0.000 2.563 227 c HA 0.615 5.186 4.570 0.002 0.000 0.268 227 c C 1.070 174.962 174.090 -0.330 0.000 1.365 227 c CA 0.206 56.026 56.329 -0.849 0.000 1.754 227 c CB -1.532 40.338 42.510 -1.067 0.000 1.932 227 c HN 1.112 nan 8.230 nan 0.000 0.536 228 A N 0.258 122.893 122.820 -0.308 0.000 2.557 228 A HA 0.514 4.835 4.320 0.002 0.000 0.292 228 A C 0.014 177.446 177.584 -0.253 0.000 1.139 228 A CA -0.042 51.932 52.037 -0.105 0.000 0.665 228 A CB -0.036 19.105 19.000 0.236 0.000 1.285 228 A HN 0.107 nan 8.150 nan 0.000 0.433 229 D N -0.076 120.302 120.400 -0.036 0.000 2.309 229 D HA -0.135 4.506 4.640 0.002 0.000 0.212 229 D C 1.365 177.659 176.300 -0.009 0.000 0.968 229 D CA 1.928 55.831 54.000 -0.163 0.000 0.882 229 D CB -0.244 40.385 40.800 -0.285 0.000 0.918 229 D HN 0.811 nan 8.370 nan 0.000 0.503 230 H N 0.505 119.654 119.070 0.131 0.000 2.422 230 H HA 0.004 4.561 4.556 0.002 0.000 0.298 230 H C 2.038 177.501 175.328 0.224 0.000 1.098 230 H CA 1.493 57.691 56.048 0.250 0.000 1.315 230 H CB -0.305 29.565 29.762 0.179 0.000 1.382 230 H HN 0.075 nan 8.280 nan 0.000 0.523 231 A N 0.845 123.328 122.820 -0.562 0.000 2.019 231 A HA -0.161 4.160 4.320 0.002 0.000 0.219 231 A C 2.461 180.019 177.584 -0.043 0.000 1.164 231 A CA 1.434 53.295 52.037 -0.294 0.000 0.644 231 A CB -0.710 17.863 19.000 -0.711 0.000 0.805 231 A HN 0.500 nan 8.150 nan 0.000 0.449 232 S N -1.014 114.584 115.700 -0.169 0.000 2.356 232 S HA -0.204 4.267 4.470 0.002 0.000 0.223 232 S C 1.582 176.098 174.600 -0.140 0.000 1.032 232 S CA 1.446 59.502 58.200 -0.241 0.000 1.005 232 S CB -0.517 62.394 63.200 -0.482 0.000 0.867 232 S HN 0.821 nan 8.310 nan 0.000 0.449 233 W N 0.911 122.272 121.300 0.101 0.000 2.358 233 W HA -0.096 4.565 4.660 0.002 0.000 0.303 233 W C 2.517 179.204 176.519 0.279 0.000 1.208 233 W CA 1.199 58.692 57.345 0.247 0.000 1.274 233 W CB -0.652 28.962 29.460 0.257 0.000 1.138 233 W HN 0.470 nan 8.180 nan 0.000 0.515 234 H N 0.224 119.517 119.070 0.371 0.000 2.321 234 H HA -0.120 4.437 4.556 0.002 0.000 0.300 234 H C 1.709 177.133 175.328 0.159 0.000 1.087 234 H CA 2.393 58.605 56.048 0.274 0.000 1.319 234 H CB -0.492 29.446 29.762 0.293 0.000 1.379 234 H HN 0.126 nan 8.280 nan 0.000 0.501 235 N N -0.371 118.449 118.700 0.200 0.000 2.223 235 N HA -0.116 4.625 4.740 0.002 0.000 0.185 235 N C 1.574 177.055 175.510 -0.049 0.000 1.016 235 N CA 0.641 53.729 53.050 0.064 0.000 0.863 235 N CB -0.085 38.454 38.487 0.087 0.000 0.983 235 N HN 0.431 nan 8.380 nan 0.000 0.429 236 A N 0.204 122.998 122.820 -0.044 0.000 2.235 236 A HA 0.318 4.639 4.320 0.002 0.000 0.208 236 A C 1.573 178.943 177.584 -0.357 0.000 1.172 236 A CA 0.808 52.762 52.037 -0.138 0.000 0.786 236 A CB -0.301 18.668 19.000 -0.051 0.000 0.804 236 A HN 0.372 nan 8.150 nan 0.000 0.479 237 G N -2.647 105.983 108.800 -0.283 0.000 2.176 237 G HA2 -0.239 3.722 3.960 0.002 0.000 0.232 237 G HA3 -0.239 3.722 3.960 0.002 0.000 0.232 237 G C -0.121 174.634 174.900 -0.242 0.000 0.986 237 G CA 0.169 45.077 45.100 -0.320 0.000 0.643 237 G HN 0.410 nan 8.290 nan 0.000 0.522 238 Y N 0.538 120.923 120.300 0.141 0.000 2.352 238 Y HA 0.566 5.117 4.550 0.002 0.000 0.326 238 Y C -1.994 174.028 175.900 0.203 0.000 1.166 238 Y CA -2.919 55.291 58.100 0.184 0.000 1.182 238 Y CB 0.828 39.467 38.460 0.297 0.000 1.216 238 Y HN -0.082 nan 8.280 nan 0.000 0.474 239 P HA 0.258 nan 4.420 nan 0.000 0.267 239 P C -1.031 176.528 177.300 0.431 0.000 1.209 239 P CA 0.189 63.474 63.100 0.309 0.000 0.763 239 P CB 0.544 32.311 31.700 0.112 0.000 0.816 240 A N 2.873 126.046 122.820 0.589 0.000 2.413 240 A HA 0.907 5.228 4.320 0.002 0.000 0.307 240 A C -1.061 176.794 177.584 0.451 0.000 1.087 240 A CA -0.547 51.846 52.037 0.594 0.000 0.750 240 A CB 1.822 21.156 19.000 0.558 0.000 1.296 240 A HN 0.517 nan 8.150 nan 0.000 0.423 241 A N 0.612 123.532 122.820 0.167 0.000 2.594 241 A HA 0.838 5.159 4.320 0.002 0.000 0.291 241 A C -0.964 176.549 177.584 -0.117 0.000 1.105 241 A CA -0.240 51.684 52.037 -0.189 0.000 0.694 241 A CB 1.422 19.903 19.000 -0.865 0.000 1.291 241 A HN 1.678 nan 8.150 nan 0.000 0.410 242 M N 2.454 121.981 119.600 -0.122 0.000 2.134 242 M HA 0.377 4.858 4.480 0.002 0.000 0.249 242 M C -2.897 173.394 176.300 -0.015 0.000 0.955 242 M CA -1.595 53.629 55.300 -0.127 0.000 1.037 242 M CB 2.178 34.518 32.600 -0.434 0.000 2.110 242 M HN 0.399 nan 8.290 nan 0.000 0.449 243 P HA 0.213 nan 4.420 nan 0.000 0.282 243 P C -1.469 175.939 177.300 0.179 0.000 1.274 243 P CA 0.093 63.089 63.100 -0.174 0.000 0.770 243 P CB 0.407 31.953 31.700 -0.257 0.000 0.867 244 F N 2.995 122.934 119.950 -0.017 0.000 2.556 244 F HA 0.253 4.782 4.527 0.002 0.000 0.327 244 F C 1.646 177.499 175.800 0.089 0.000 1.059 244 F CA -1.208 56.789 58.000 -0.006 0.000 0.953 244 F CB 1.828 40.834 39.000 0.010 0.000 1.227 244 F HN 0.397 nan 8.300 nan 0.000 0.478 245 E N 0.717 120.418 120.200 -0.831 0.000 2.268 245 E HA 0.104 4.455 4.350 0.002 0.000 0.195 245 E C -0.058 176.524 176.600 -0.031 0.000 0.995 245 E CA 0.928 57.084 56.400 -0.406 0.000 0.836 245 E CB -0.024 29.374 29.700 -0.503 0.000 0.763 245 E HN 0.466 nan 8.360 nan 0.000 0.491 246 S N -1.126 114.473 115.700 -0.170 0.000 2.683 246 S HA 0.323 4.794 4.470 0.002 0.000 0.269 246 S C -0.920 173.839 174.600 0.265 0.000 1.165 246 S CA -1.282 56.959 58.200 0.069 0.000 0.840 246 S CB 1.187 64.419 63.200 0.053 0.000 1.169 246 S HN -0.050 nan 8.310 nan 0.000 0.490 247 K N 0.197 120.743 120.400 0.243 0.000 2.319 247 K HA 0.256 4.577 4.320 0.002 0.000 0.265 247 K C 0.625 177.487 176.600 0.437 0.000 1.000 247 K CA -0.206 56.272 56.287 0.318 0.000 0.943 247 K CB 0.022 32.650 32.500 0.214 0.000 0.950 247 K HN 0.651 nan 8.250 nan 0.000 0.485 248 F N 2.194 122.346 119.950 0.337 0.000 2.171 248 F HA -0.174 4.354 4.527 0.002 0.000 0.300 248 F C 1.903 177.850 175.800 0.245 0.000 1.090 248 F CA 1.550 59.791 58.000 0.403 0.000 1.293 248 F CB -0.032 39.123 39.000 0.259 0.000 1.013 248 F HN 0.653 nan 8.300 nan 0.000 0.486 249 N N -0.343 118.474 118.700 0.195 0.000 2.550 249 N HA -0.134 4.607 4.740 0.002 0.000 0.186 249 N C 0.239 175.683 175.510 -0.109 0.000 1.110 249 N CA 0.990 54.045 53.050 0.009 0.000 0.912 249 N CB -0.068 38.473 38.487 0.091 0.000 0.968 249 N HN 0.277 nan 8.380 nan 0.000 0.448 250 D N -0.541 119.837 120.400 -0.038 0.000 2.469 250 D HA 0.024 4.665 4.640 0.002 0.000 0.213 250 D C -0.061 176.267 176.300 0.046 0.000 1.135 250 D CA -0.222 53.780 54.000 0.003 0.000 0.834 250 D CB 0.013 40.859 40.800 0.076 0.000 1.009 250 D HN 0.349 nan 8.370 nan 0.000 0.507 251 Y N 0.669 120.963 120.300 -0.010 0.000 2.330 251 Y HA 0.174 4.725 4.550 0.001 0.000 0.341 251 Y C 0.571 176.335 175.900 -0.227 0.000 1.278 251 Y CA -1.456 56.610 58.100 -0.057 0.000 1.453 251 Y CB -0.317 38.141 38.460 -0.004 0.000 1.342 251 Y HN -0.245 nan 8.280 nan 0.000 0.590 252 N N 3.766 122.369 118.700 -0.161 0.000 2.182 252 N HA -0.082 4.659 4.740 0.002 0.000 0.283 252 N C -1.721 173.580 175.510 -0.348 0.000 1.380 252 N CA -0.646 51.923 53.050 -0.801 0.000 0.874 252 N CB 0.467 38.609 38.487 -0.575 0.000 1.190 252 N HN 0.550 nan 8.380 nan 0.000 0.494 253 P HA -0.092 nan 4.420 nan 0.000 0.242 253 P C 0.118 177.334 177.300 -0.140 0.000 1.197 253 P CA 0.917 63.886 63.100 -0.217 0.000 0.765 253 P CB 0.266 31.860 31.700 -0.175 0.000 0.936 254 R N 0.005 120.405 120.500 -0.167 0.000 2.362 254 R HA 0.225 4.566 4.340 0.002 0.000 0.227 254 R C 1.295 177.552 176.300 -0.071 0.000 0.905 254 R CA -0.374 55.668 56.100 -0.097 0.000 1.067 254 R CB -0.184 30.059 30.300 -0.094 0.000 1.078 254 R HN 0.311 nan 8.270 nan 0.000 0.516 255 I N -1.331 119.178 120.570 -0.101 0.000 2.993 255 I HA -0.038 4.133 4.170 0.002 0.000 0.286 255 I C -0.025 176.055 176.117 -0.062 0.000 1.215 255 I CA 0.276 61.490 61.300 -0.143 0.000 1.393 255 I CB 0.085 37.894 38.000 -0.318 0.000 1.371 255 I HN 0.430 nan 8.210 nan 0.000 0.602 256 H N -0.013 119.075 119.070 0.030 0.000 2.958 256 H HA -0.169 4.388 4.556 0.002 0.000 0.274 256 H C -0.073 175.262 175.328 0.011 0.000 1.184 256 H CA 0.555 56.620 56.048 0.028 0.000 1.143 256 H CB -1.825 27.967 29.762 0.050 0.000 1.297 256 H HN 1.004 nan 8.280 nan 0.000 0.356 257 T N -3.977 110.637 114.554 0.101 0.000 2.907 257 T HA 0.330 4.681 4.350 0.002 0.000 0.290 257 T C 1.557 176.269 174.700 0.021 0.000 1.066 257 T CA -0.269 61.860 62.100 0.050 0.000 1.012 257 T CB 1.957 70.845 68.868 0.033 0.000 1.184 257 T HN 0.189 nan 8.240 nan 0.000 0.522 258 T N -1.033 113.524 114.554 0.006 0.000 2.918 258 T HA -0.143 4.208 4.350 0.002 0.000 0.271 258 T C 1.217 175.916 174.700 -0.001 0.000 1.104 258 T CA 1.013 63.111 62.100 -0.003 0.000 1.114 258 T CB -0.426 68.438 68.868 -0.006 0.000 0.855 258 T HN 0.558 nan 8.240 nan 0.000 0.518 259 Q N 0.938 120.738 119.800 -0.001 0.000 2.280 259 Q HA 0.197 4.538 4.340 0.002 0.000 0.201 259 Q C 0.155 176.147 176.000 -0.013 0.000 0.890 259 Q CA 0.037 55.836 55.803 -0.006 0.000 0.947 259 Q CB 0.050 28.783 28.738 -0.009 0.000 1.081 259 Q HN 0.571 nan 8.270 nan 0.000 0.502 260 D N 2.413 122.807 120.400 -0.009 0.000 2.545 260 D HA 0.007 4.648 4.640 0.002 0.000 0.227 260 D C -0.357 175.940 176.300 -0.006 0.000 1.150 260 D CA 0.186 54.176 54.000 -0.017 0.000 1.046 260 D CB 0.015 40.810 40.800 -0.008 0.000 1.098 260 D HN 0.084 nan 8.370 nan 0.000 0.502 261 T N -0.795 113.756 114.554 -0.005 0.000 2.942 261 T HA 0.232 4.583 4.350 0.002 0.000 0.289 261 T C 1.187 175.892 174.700 0.009 0.000 1.044 261 T CA -0.968 61.133 62.100 0.001 0.000 1.023 261 T CB 1.414 70.282 68.868 0.000 0.000 1.123 261 T HN 0.045 nan 8.240 nan 0.000 0.512 262 L N 1.585 122.814 121.223 0.010 0.000 2.079 262 L HA 0.073 4.414 4.340 0.002 0.000 0.210 262 L C 2.676 179.562 176.870 0.025 0.000 1.081 262 L CA 2.485 57.336 54.840 0.019 0.000 0.752 262 L CB -1.417 40.651 42.059 0.015 0.000 0.896 262 L HN 0.941 nan 8.230 nan 0.000 0.433 263 A N -0.816 122.015 122.820 0.019 0.000 2.019 263 A HA -0.170 4.151 4.320 0.002 0.000 0.219 263 A C 1.917 179.522 177.584 0.035 0.000 1.164 263 A CA 1.754 53.804 52.037 0.021 0.000 0.644 263 A CB -0.600 18.407 19.000 0.013 0.000 0.805 263 A HN 0.621 nan 8.150 nan 0.000 0.449 264 N N -0.487 118.237 118.700 0.039 0.000 2.336 264 N HA 0.102 4.843 4.740 0.002 0.000 0.189 264 N C 0.706 176.293 175.510 0.127 0.000 1.113 264 N CA 0.456 53.542 53.050 0.061 0.000 0.858 264 N CB 0.283 38.782 38.487 0.021 0.000 0.970 264 N HN 0.389 nan 8.380 nan 0.000 0.471 265 S N 0.102 115.868 115.700 0.110 0.000 2.666 265 S HA 0.104 4.575 4.470 0.002 0.000 0.230 265 S C -0.091 174.571 174.600 0.105 0.000 1.146 265 S CA -0.284 58.011 58.200 0.159 0.000 1.162 265 S CB 0.324 63.576 63.200 0.087 0.000 1.085 265 S HN 0.102 nan 8.310 nan 0.000 0.514 266 D N 1.857 122.298 120.400 0.069 0.000 2.472 266 D HA 0.363 5.004 4.640 0.002 0.000 0.234 266 D C -1.938 174.385 176.300 0.039 0.000 1.088 266 D CA -2.308 51.714 54.000 0.037 0.000 0.882 266 D CB 1.238 42.064 40.800 0.043 0.000 1.037 266 D HN -0.013 nan 8.370 nan 0.000 0.520 267 P HA -0.082 nan 4.420 nan 0.000 0.234 267 P C 1.161 178.477 177.300 0.026 0.000 1.167 267 P CA 0.725 63.840 63.100 0.026 0.000 0.763 267 P CB -0.023 31.689 31.700 0.019 0.000 0.835 268 T N -4.386 110.184 114.554 0.026 0.000 3.023 268 T HA 0.155 4.505 4.350 0.002 0.000 0.266 268 T C 1.706 176.430 174.700 0.040 0.000 1.093 268 T CA 1.076 63.193 62.100 0.029 0.000 1.129 268 T CB -1.200 67.682 68.868 0.023 0.000 0.899 268 T HN 0.214 nan 8.240 nan 0.000 0.491 269 G N 0.394 109.225 108.800 0.051 0.000 2.162 269 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 269 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 269 G C 1.130 176.077 174.900 0.079 0.000 0.976 269 G CA 0.718 45.856 45.100 0.064 0.000 0.655 269 G HN 0.568 nan 8.290 nan 0.000 0.533 270 S N -0.584 115.164 115.700 0.080 0.000 2.370 270 S HA -0.122 4.349 4.470 0.002 0.000 0.226 270 S C 1.820 176.509 174.600 0.148 0.000 1.033 270 S CA 1.847 60.101 58.200 0.090 0.000 1.011 270 S CB -0.279 62.962 63.200 0.069 0.000 0.852 270 S HN 0.748 nan 8.310 nan 0.000 0.457 271 H N 1.428 120.532 119.070 0.056 0.000 2.326 271 H HA 0.181 4.737 4.556 0.001 0.000 0.301 271 H C 2.129 177.593 175.328 0.227 0.000 1.081 271 H CA 1.455 57.574 56.048 0.118 0.000 1.334 271 H CB -0.627 29.174 29.762 0.065 0.000 1.385 271 H HN 0.306 nan 8.280 nan 0.000 0.504 272 A N 0.804 123.710 122.820 0.144 0.000 1.940 272 A HA -0.212 4.109 4.320 0.002 0.000 0.219 272 A C 2.294 179.964 177.584 0.143 0.000 1.176 272 A CA 1.847 53.943 52.037 0.099 0.000 0.631 272 A CB -0.605 18.425 19.000 0.050 0.000 0.814 272 A HN 0.502 nan 8.150 nan 0.000 0.446 273 K N 0.099 120.561 120.400 0.103 0.000 2.103 273 K HA -0.208 4.113 4.320 0.002 0.000 0.207 273 K C 1.894 178.520 176.600 0.043 0.000 1.048 273 K CA 1.775 58.104 56.287 0.070 0.000 0.930 273 K CB -0.167 32.364 32.500 0.053 0.000 0.716 273 K HN 0.518 nan 8.250 nan 0.000 0.444 274 K N -0.293 120.116 120.400 0.014 0.000 2.032 274 K HA -0.148 4.173 4.320 0.002 0.000 0.209 274 K C 1.968 178.430 176.600 -0.231 0.000 1.048 274 K CA 1.876 58.076 56.287 -0.144 0.000 0.927 274 K CB -0.261 32.060 32.500 -0.298 0.000 0.712 274 K HN 0.095 nan 8.250 nan 0.000 0.441 275 F N 1.250 121.113 119.950 -0.146 0.000 2.234 275 F HA -0.132 4.396 4.527 0.002 0.000 0.299 275 F C 2.548 178.320 175.800 -0.047 0.000 1.087 275 F CA 1.080 59.008 58.000 -0.121 0.000 1.340 275 F CB -0.872 38.037 39.000 -0.151 0.000 1.031 275 F HN -0.014 nan 8.300 nan 0.000 0.500 276 T N -0.546 114.094 114.554 0.143 0.000 2.708 276 T HA -0.212 4.139 4.350 0.002 0.000 0.266 276 T C 1.915 176.650 174.700 0.058 0.000 1.037 276 T CA 1.455 63.613 62.100 0.098 0.000 1.146 276 T CB -0.337 68.579 68.868 0.080 0.000 0.865 276 T HN 0.321 nan 8.240 nan 0.000 0.435 277 Q N 0.094 119.907 119.800 0.021 0.000 2.119 277 Q HA -0.015 4.326 4.340 0.002 0.000 0.201 277 Q C 2.358 178.354 176.000 -0.005 0.000 0.972 277 Q CA 0.891 56.693 55.803 -0.001 0.000 0.847 277 Q CB -0.332 28.397 28.738 -0.016 0.000 0.903 277 Q HN 0.305 nan 8.270 nan 0.000 0.433 278 L N 0.604 121.812 121.223 -0.025 0.000 2.017 278 L HA -0.078 4.263 4.340 0.002 0.000 0.208 278 L C 2.117 179.038 176.870 0.084 0.000 1.073 278 L CA 2.329 57.166 54.840 -0.006 0.000 0.745 278 L CB -1.103 40.901 42.059 -0.092 0.000 0.894 278 L HN 0.176 nan 8.230 nan 0.000 0.432 279 G N -0.475 108.388 108.800 0.104 0.000 2.440 279 G HA2 -0.306 3.655 3.960 0.002 0.000 0.218 279 G HA3 -0.306 3.655 3.960 0.002 0.000 0.218 279 G C 1.592 176.629 174.900 0.228 0.000 1.154 279 G CA 1.069 46.286 45.100 0.195 0.000 0.767 279 G HN 0.415 nan 8.290 nan 0.000 0.552 280 L N 1.292 122.586 121.223 0.119 0.000 2.027 280 L HA 0.197 4.538 4.340 0.002 0.000 0.206 280 L C 3.112 179.979 176.870 -0.004 0.000 1.074 280 L CA 2.098 56.973 54.840 0.058 0.000 0.745 280 L CB -0.819 41.254 42.059 0.022 0.000 0.898 280 L HN 0.239 nan 8.230 nan 0.000 0.433 281 A N -1.245 121.557 122.820 -0.029 0.000 1.908 281 A HA -0.315 4.006 4.320 0.002 0.000 0.218 281 A C 2.326 179.938 177.584 0.046 0.000 1.181 281 A CA 1.963 53.929 52.037 -0.119 0.000 0.627 281 A CB -1.297 17.630 19.000 -0.122 0.000 0.818 281 A HN 0.655 nan 8.150 nan 0.000 0.445 282 Y N 0.739 121.066 120.300 0.045 0.000 2.128 282 Y HA -0.131 4.420 4.550 0.001 0.000 0.284 282 Y C 2.584 178.554 175.900 0.117 0.000 1.154 282 Y CA 1.432 59.623 58.100 0.152 0.000 1.149 282 Y CB -0.658 37.921 38.460 0.197 0.000 0.976 282 Y HN 0.299 nan 8.280 nan 0.000 0.505 283 A N 0.552 123.343 122.820 -0.048 0.000 1.902 283 A HA -0.153 4.168 4.320 0.002 0.000 0.217 283 A C 2.332 179.841 177.584 -0.124 0.000 1.181 283 A CA 2.030 53.965 52.037 -0.170 0.000 0.623 283 A CB -1.127 17.883 19.000 0.017 0.000 0.818 283 A HN 0.592 nan 8.150 nan 0.000 0.443 284 I N -0.684 119.778 120.570 -0.180 0.000 2.163 284 I HA -0.194 3.977 4.170 0.002 0.000 0.240 284 I C 2.604 178.708 176.117 -0.022 0.000 1.081 284 I CA 1.279 62.444 61.300 -0.225 0.000 1.353 284 I CB -0.370 37.412 38.000 -0.364 0.000 1.054 284 I HN 0.299 nan 8.210 nan 0.000 0.407 285 E N 0.486 120.677 120.200 -0.014 0.000 2.028 285 E HA -0.169 4.182 4.350 0.002 0.000 0.191 285 E C 2.260 178.888 176.600 0.047 0.000 0.988 285 E CA 1.286 57.733 56.400 0.078 0.000 0.799 285 E CB -0.183 29.647 29.700 0.217 0.000 0.755 285 E HN 0.383 nan 8.360 nan 0.000 0.447 286 M N -0.251 119.323 119.600 -0.043 0.000 2.319 286 M HA -0.013 4.468 4.480 0.002 0.000 0.265 286 M C 2.226 178.438 176.300 -0.148 0.000 1.068 286 M CA 1.045 56.250 55.300 -0.159 0.000 1.118 286 M CB -1.053 31.324 32.600 -0.372 0.000 1.395 286 M HN 0.075 nan 8.290 nan 0.000 0.435 287 G N -1.005 107.747 108.800 -0.080 0.000 2.534 287 G HA2 -0.074 3.887 3.960 0.002 0.000 0.217 287 G HA3 -0.074 3.887 3.960 0.002 0.000 0.217 287 G C 1.626 176.534 174.900 0.013 0.000 1.128 287 G CA 0.639 45.740 45.100 0.002 0.000 0.784 287 G HN 0.460 nan 8.290 nan 0.000 0.542 288 S N -0.160 115.572 115.700 0.052 0.000 2.497 288 S HA 0.503 4.974 4.470 0.002 0.000 0.218 288 S C 1.306 175.894 174.600 -0.020 0.000 1.023 288 S CA 0.141 58.358 58.200 0.030 0.000 0.913 288 S CB 0.393 63.643 63.200 0.083 0.000 0.800 288 S HN 0.563 nan 8.310 nan 0.000 0.505 289 A N 2.120 124.921 122.820 -0.032 0.000 2.304 289 A HA 0.625 4.946 4.320 0.002 0.000 0.271 289 A C 0.494 178.034 177.584 -0.073 0.000 1.091 289 A CA -0.259 51.750 52.037 -0.047 0.000 0.812 289 A CB 0.285 19.254 19.000 -0.050 0.000 1.056 289 A HN 0.348 nan 8.150 nan 0.000 0.489 290 T N -2.011 112.502 114.554 -0.068 0.000 2.865 290 T HA 0.800 5.151 4.350 0.002 0.000 0.294 290 T C 0.254 174.916 174.700 -0.063 0.000 1.119 290 T CA 0.051 62.106 62.100 -0.075 0.000 1.007 290 T CB 1.100 69.926 68.868 -0.071 0.000 1.225 290 T HN 2.642 nan 8.240 nan 0.000 0.515 291 G N 0.000 108.764 108.800 -0.060 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925