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 3b3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDNAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH 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 0.000 176.207 176.300 -0.155 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.239 0.000 0.988 1 M CB 0.000 32.405 32.600 -0.325 0.000 1.302 2 P HA 0.560 nan 4.420 nan 0.000 0.277 2 P C -2.683 174.664 177.300 0.077 0.000 1.240 2 P CA -0.723 62.349 63.100 -0.046 0.000 0.798 2 P CB -0.375 31.292 31.700 -0.055 0.000 0.979 3 P HA 0.163 nan 4.420 nan 0.000 0.270 3 P C -0.037 177.336 177.300 0.121 0.000 1.223 3 P CA -0.014 63.140 63.100 0.091 0.000 0.785 3 P CB 0.748 32.476 31.700 0.046 0.000 0.923 4 I N 2.169 122.804 120.570 0.108 0.000 2.421 4 I HA 0.029 4.200 4.170 0.001 0.000 0.291 4 I C 1.410 177.569 176.117 0.070 0.000 1.089 4 I CA 0.445 61.807 61.300 0.103 0.000 1.354 4 I CB 0.338 38.347 38.000 0.015 0.000 1.413 4 I HN 0.506 nan 8.210 nan 0.000 0.513 5 T N 0.858 115.464 114.554 0.086 0.000 3.087 5 T HA 0.118 4.469 4.350 0.001 0.000 0.283 5 T C 0.783 175.510 174.700 0.045 0.000 0.956 5 T CA -0.316 61.815 62.100 0.051 0.000 0.894 5 T CB 0.343 69.231 68.868 0.033 0.000 1.160 5 T HN 0.408 nan 8.240 nan 0.000 0.532 6 Q N 1.169 121.010 119.800 0.068 0.000 2.237 6 Q HA 0.345 4.686 4.340 0.001 0.000 0.252 6 Q C 0.989 176.987 176.000 -0.003 0.000 0.877 6 Q CA -0.006 55.794 55.803 -0.004 0.000 1.011 6 Q CB 0.775 29.482 28.738 -0.053 0.000 1.118 6 Q HN 0.551 nan 8.270 nan 0.000 0.458 7 Q N 0.778 120.634 119.800 0.094 0.000 2.135 7 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 7 Q C 2.015 178.020 176.000 0.008 0.000 0.981 7 Q CA 2.036 57.938 55.803 0.166 0.000 0.856 7 Q CB -0.271 28.545 28.738 0.130 0.000 0.902 7 Q HN 0.492 nan 8.270 nan 0.000 0.425 8 A N -0.089 122.697 122.820 -0.056 0.000 1.877 8 A HA -0.207 4.113 4.320 0.001 0.000 0.216 8 A C 2.255 179.699 177.584 -0.233 0.000 1.186 8 A CA 1.999 53.974 52.037 -0.102 0.000 0.620 8 A CB -0.972 17.976 19.000 -0.086 0.000 0.822 8 A HN 0.389 nan 8.150 nan 0.000 0.443 9 T N -0.466 113.868 114.554 -0.366 0.000 2.770 9 T HA -0.075 4.276 4.350 0.001 0.000 0.263 9 T C 1.906 176.132 174.700 -0.789 0.000 1.039 9 T CA 1.470 63.107 62.100 -0.773 0.000 1.142 9 T CB -0.402 67.956 68.868 -0.849 0.000 0.868 9 T HN 0.144 nan 8.240 nan 0.000 0.435 10 V N 2.482 122.077 119.914 -0.533 0.000 2.295 10 V HA -0.188 3.933 4.120 0.001 0.000 0.246 10 V C 3.034 178.912 176.094 -0.359 0.000 1.049 10 V CA 2.198 64.173 62.300 -0.541 0.000 1.024 10 V CB -1.408 29.844 31.823 -0.950 0.000 0.648 10 V HN 0.727 nan 8.190 nan 0.000 0.447 11 T N -1.332 113.095 114.554 -0.211 0.000 2.915 11 T HA -0.034 4.317 4.350 0.001 0.000 0.269 11 T C 1.820 176.491 174.700 -0.048 0.000 1.071 11 T CA 1.299 63.360 62.100 -0.064 0.000 1.132 11 T CB -0.273 68.610 68.868 0.024 0.000 0.878 11 T HN 0.452 nan 8.240 nan 0.000 0.479 12 A N 0.468 123.225 122.820 -0.105 0.000 1.930 12 A HA 0.161 4.482 4.320 0.001 0.000 0.215 12 A C 2.028 179.743 177.584 0.218 0.000 1.176 12 A CA 0.755 52.802 52.037 0.017 0.000 0.632 12 A CB -0.805 18.175 19.000 -0.032 0.000 0.819 12 A HN 0.661 nan 8.150 nan 0.000 0.445 13 W N -1.131 120.113 121.300 -0.093 0.000 2.704 13 W HA 0.249 4.909 4.660 0.000 0.000 0.266 13 W C 1.590 178.049 176.519 -0.100 0.000 1.266 13 W CA -0.355 56.928 57.345 -0.103 0.000 1.377 13 W CB -1.104 28.270 29.460 -0.144 0.000 1.082 13 W HN 0.210 nan 8.180 nan 0.000 0.608 14 L N 1.023 122.298 121.223 0.086 0.000 2.043 14 L HA -0.156 4.185 4.340 0.001 0.000 0.212 14 L C -0.449 176.443 176.870 0.036 0.000 1.075 14 L CA 2.168 57.023 54.840 0.025 0.000 0.752 14 L CB -2.159 39.880 42.059 -0.034 0.000 0.891 14 L HN -0.189 nan 8.230 nan 0.000 0.432 15 P HA -0.144 nan 4.420 nan 0.000 0.228 15 P C 1.237 178.556 177.300 0.033 0.000 1.151 15 P CA 0.986 64.108 63.100 0.037 0.000 0.770 15 P CB -0.049 31.675 31.700 0.040 0.000 0.786 16 Q N -1.028 118.795 119.800 0.038 0.000 2.435 16 Q HA 0.027 4.367 4.340 0.001 0.000 0.207 16 Q C 0.313 176.310 176.000 -0.004 0.000 0.956 16 Q CA 0.194 56.002 55.803 0.008 0.000 0.917 16 Q CB -0.110 28.616 28.738 -0.021 0.000 0.997 16 Q HN 0.110 nan 8.270 nan 0.000 0.497 17 V N 2.609 122.527 119.914 0.007 0.000 2.540 17 V HA -0.058 4.063 4.120 0.001 0.000 0.297 17 V C -0.012 176.089 176.094 0.011 0.000 1.024 17 V CA 0.417 62.721 62.300 0.006 0.000 1.105 17 V CB 0.654 32.486 31.823 0.015 0.000 0.938 17 V HN 0.127 nan 8.190 nan 0.000 0.482 18 D N 3.921 124.328 120.400 0.012 0.000 2.462 18 D HA 0.514 5.154 4.640 0.001 0.000 0.245 18 D C 0.719 177.036 176.300 0.028 0.000 1.122 18 D CA -0.065 53.945 54.000 0.016 0.000 0.864 18 D CB 1.843 42.648 40.800 0.009 0.000 1.098 18 D HN 0.498 nan 8.370 nan 0.000 0.541 19 A N 2.977 125.816 122.820 0.032 0.000 1.986 19 A HA -0.186 4.135 4.320 0.001 0.000 0.220 19 A C 2.097 179.706 177.584 0.042 0.000 1.171 19 A CA 1.972 54.033 52.037 0.041 0.000 0.640 19 A CB -0.303 18.721 19.000 0.040 0.000 0.811 19 A HN 0.519 nan 8.150 nan 0.000 0.451 20 S N -1.197 114.523 115.700 0.035 0.000 2.383 20 S HA -0.175 4.296 4.470 0.001 0.000 0.227 20 S C 2.134 176.760 174.600 0.044 0.000 1.026 20 S CA 1.473 59.694 58.200 0.036 0.000 0.981 20 S CB -0.339 62.877 63.200 0.028 0.000 0.818 20 S HN 0.601 nan 8.310 nan 0.000 0.472 21 Q N 0.706 120.531 119.800 0.043 0.000 2.119 21 Q HA 0.026 4.367 4.340 0.001 0.000 0.201 21 Q C 2.215 178.261 176.000 0.076 0.000 0.972 21 Q CA 1.152 56.989 55.803 0.055 0.000 0.847 21 Q CB -0.517 28.244 28.738 0.039 0.000 0.903 21 Q HN 0.620 nan 8.270 nan 0.000 0.433 22 I N 0.939 121.551 120.570 0.069 0.000 2.142 22 I HA -0.266 3.905 4.170 0.001 0.000 0.240 22 I C 2.423 178.589 176.117 0.082 0.000 1.078 22 I CA 1.813 63.162 61.300 0.082 0.000 1.343 22 I CB -0.610 37.434 38.000 0.072 0.000 1.046 22 I HN 0.264 nan 8.210 nan 0.000 0.405 23 T N -1.511 113.083 114.554 0.066 0.000 2.951 23 T HA -0.023 4.328 4.350 0.001 0.000 0.268 23 T C 1.965 176.701 174.700 0.060 0.000 1.073 23 T CA 0.886 63.021 62.100 0.057 0.000 1.134 23 T CB -0.909 67.986 68.868 0.046 0.000 0.884 23 T HN 0.430 nan 8.240 nan 0.000 0.479 24 G N 1.497 110.340 108.800 0.072 0.000 2.421 24 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 24 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 24 G C 1.686 176.660 174.900 0.123 0.000 1.171 24 G CA 1.344 46.496 45.100 0.087 0.000 0.775 24 G HN 0.523 nan 8.290 nan 0.000 0.543 25 T N 1.340 115.992 114.554 0.163 0.000 2.777 25 T HA -0.025 4.326 4.350 0.001 0.000 0.266 25 T C 2.402 177.175 174.700 0.122 0.000 1.040 25 T CA 0.961 63.203 62.100 0.237 0.000 1.141 25 T CB -0.140 68.891 68.868 0.271 0.000 0.868 25 T HN 0.257 nan 8.240 nan 0.000 0.444 26 I N 1.951 122.571 120.570 0.084 0.000 2.179 26 I HA -0.199 3.972 4.170 0.001 0.000 0.242 26 I C 2.850 178.969 176.117 0.003 0.000 1.088 26 I CA 1.475 62.800 61.300 0.042 0.000 1.357 26 I CB -0.537 37.488 38.000 0.042 0.000 1.051 26 I HN 0.327 nan 8.210 nan 0.000 0.409 27 S N -0.060 115.643 115.700 0.005 0.000 2.382 27 S HA -0.143 4.327 4.470 0.001 0.000 0.228 27 S C 2.086 176.639 174.600 -0.080 0.000 1.027 27 S CA 1.414 59.600 58.200 -0.023 0.000 0.991 27 S CB -0.537 62.659 63.200 -0.007 0.000 0.823 27 S HN 0.329 nan 8.310 nan 0.000 0.469 28 S N 2.275 117.914 115.700 -0.101 0.000 2.356 28 S HA 0.099 4.570 4.470 0.001 0.000 0.223 28 S C 1.834 176.189 174.600 -0.408 0.000 1.032 28 S CA 1.411 59.447 58.200 -0.274 0.000 1.005 28 S CB -0.613 62.425 63.200 -0.270 0.000 0.867 28 S HN 0.444 nan 8.310 nan 0.000 0.449 29 L N 1.502 122.552 121.223 -0.288 0.000 2.093 29 L HA -0.138 4.203 4.340 0.001 0.000 0.208 29 L C 2.682 179.568 176.870 0.027 0.000 1.085 29 L CA 1.446 56.220 54.840 -0.110 0.000 0.755 29 L CB -0.634 41.394 42.059 -0.051 0.000 0.904 29 L HN 0.510 nan 8.230 nan 0.000 0.435 30 E N -0.208 119.974 120.200 -0.030 0.000 2.418 30 E HA -0.172 4.179 4.350 0.001 0.000 0.197 30 E C 1.956 178.536 176.600 -0.032 0.000 1.026 30 E CA 1.112 57.509 56.400 -0.004 0.000 0.862 30 E CB -0.141 29.554 29.700 -0.008 0.000 0.799 30 E HN 0.467 nan 8.360 nan 0.000 0.518 31 S N 0.085 115.710 115.700 -0.126 0.000 2.489 31 S HA -0.014 4.457 4.470 0.001 0.000 0.228 31 S C 0.441 174.897 174.600 -0.241 0.000 0.995 31 S CA -0.422 57.660 58.200 -0.197 0.000 0.934 31 S CB -0.593 62.444 63.200 -0.273 0.000 0.771 31 S HN 0.173 nan 8.310 nan 0.000 0.522 32 F N 3.121 122.986 119.950 -0.142 0.000 2.572 32 F HA 0.196 4.724 4.527 0.001 0.000 0.370 32 F C 2.078 177.847 175.800 -0.052 0.000 1.103 32 F CA 0.270 58.211 58.000 -0.098 0.000 1.286 32 F CB 0.162 39.099 39.000 -0.105 0.000 1.105 32 F HN 0.017 nan 8.300 nan 0.000 0.583 33 T N 1.706 116.344 114.554 0.140 0.000 2.665 33 T HA -0.205 4.145 4.350 0.001 0.000 0.268 33 T C 0.303 175.056 174.700 0.089 0.000 1.035 33 T CA 2.041 64.189 62.100 0.079 0.000 1.151 33 T CB -0.519 68.386 68.868 0.062 0.000 0.862 33 T HN 0.758 nan 8.240 nan 0.000 0.438 34 N N -0.720 118.055 118.700 0.124 0.000 2.934 34 N HA 0.413 5.154 4.740 0.001 0.000 0.253 34 N C -1.116 174.466 175.510 0.120 0.000 1.466 34 N CA -1.096 52.024 53.050 0.116 0.000 0.858 34 N CB 1.113 39.656 38.487 0.093 0.000 1.459 34 N HN -0.094 nan 8.380 nan 0.000 0.532 35 R N -0.538 120.030 120.500 0.115 0.000 2.776 35 R HA 0.296 4.637 4.340 0.001 0.000 0.391 35 R C -0.967 175.420 176.300 0.146 0.000 1.116 35 R CA -0.495 55.635 56.100 0.051 0.000 1.056 35 R CB -0.129 30.155 30.300 -0.027 0.000 1.369 35 R HN 0.382 nan 8.270 nan 0.000 0.590 36 F N 1.413 121.381 119.950 0.030 0.000 2.418 36 F HA -0.022 4.506 4.527 0.001 0.000 0.341 36 F C 1.473 177.333 175.800 0.100 0.000 1.120 36 F CA -0.884 57.161 58.000 0.075 0.000 1.232 36 F CB 0.554 39.595 39.000 0.068 0.000 1.175 36 F HN 0.220 nan 8.300 nan 0.000 0.569 37 Y N 0.882 120.763 120.300 -0.697 0.000 2.403 37 Y HA -0.048 4.503 4.550 0.001 0.000 0.291 37 Y C 1.600 177.347 175.900 -0.255 0.000 1.143 37 Y CA 1.383 59.179 58.100 -0.506 0.000 1.257 37 Y CB -2.002 35.964 38.460 -0.824 0.000 0.984 37 Y HN 0.486 nan 8.280 nan 0.000 0.550 38 T N -2.266 111.923 114.554 -0.609 0.000 3.092 38 T HA 0.246 4.597 4.350 0.001 0.000 0.258 38 T C 0.544 175.202 174.700 -0.068 0.000 1.031 38 T CA 0.120 61.972 62.100 -0.412 0.000 0.925 38 T CB -0.800 67.738 68.868 -0.550 0.000 1.036 38 T HN 0.467 nan 8.240 nan 0.000 0.544 39 T N -0.736 113.845 114.554 0.045 0.000 2.943 39 T HA 0.428 4.779 4.350 0.001 0.000 0.284 39 T C 1.651 176.382 174.700 0.051 0.000 1.015 39 T CA 0.086 62.234 62.100 0.080 0.000 1.042 39 T CB 1.588 70.538 68.868 0.136 0.000 1.055 39 T HN 0.162 nan 8.240 nan 0.000 0.500 40 T N -0.337 114.249 114.554 0.053 0.000 2.746 40 T HA -0.139 4.212 4.350 0.001 0.000 0.267 40 T C 2.058 176.797 174.700 0.065 0.000 1.039 40 T CA 1.566 63.697 62.100 0.053 0.000 1.142 40 T CB -1.094 67.807 68.868 0.054 0.000 0.866 40 T HN 0.514 nan 8.240 nan 0.000 0.444 41 S N 1.438 117.189 115.700 0.086 0.000 2.382 41 S HA 0.073 4.544 4.470 0.001 0.000 0.228 41 S C 2.434 177.010 174.600 -0.041 0.000 1.027 41 S CA 1.027 59.292 58.200 0.109 0.000 0.991 41 S CB -1.108 62.196 63.200 0.173 0.000 0.823 41 S HN 0.788 nan 8.310 nan 0.000 0.469 42 G N 1.250 110.049 108.800 -0.003 0.000 2.422 42 G HA2 -0.058 3.903 3.960 0.001 0.000 0.218 42 G HA3 -0.058 3.903 3.960 0.001 0.000 0.218 42 G C 1.515 176.375 174.900 -0.066 0.000 1.146 42 G CA 0.901 45.976 45.100 -0.041 0.000 0.769 42 G HN 0.577 nan 8.290 nan 0.000 0.547 43 A N 0.322 123.130 122.820 -0.020 0.000 1.897 43 A HA -0.003 4.317 4.320 0.001 0.000 0.215 43 A C 2.314 179.881 177.584 -0.030 0.000 1.181 43 A CA 1.740 53.775 52.037 -0.004 0.000 0.620 43 A CB -0.342 18.672 19.000 0.024 0.000 0.821 43 A HN 0.431 nan 8.150 nan 0.000 0.443 44 Q N -0.573 119.209 119.800 -0.030 0.000 2.167 44 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 44 Q C 2.331 178.242 176.000 -0.148 0.000 0.970 44 Q CA 1.169 56.985 55.803 0.022 0.000 0.855 44 Q CB -0.350 28.501 28.738 0.189 0.000 0.911 44 Q HN 0.685 nan 8.270 nan 0.000 0.438 45 A N 0.359 122.830 122.820 -0.581 0.000 1.930 45 A HA -0.197 4.124 4.320 0.001 0.000 0.217 45 A C 2.162 179.598 177.584 -0.247 0.000 1.175 45 A CA 1.624 53.133 52.037 -0.879 0.000 0.627 45 A CB -0.726 17.663 19.000 -1.019 0.000 0.815 45 A HN 0.315 nan 8.150 nan 0.000 0.443 46 S N -0.097 115.510 115.700 -0.155 0.000 2.359 46 S HA -0.219 4.251 4.470 0.001 0.000 0.224 46 S C 1.705 176.274 174.600 -0.053 0.000 1.035 46 S CA 1.887 60.037 58.200 -0.082 0.000 1.018 46 S CB -0.548 62.633 63.200 -0.031 0.000 0.876 46 S HN 0.558 nan 8.310 nan 0.000 0.448 47 D N -0.101 120.297 120.400 -0.004 0.000 2.123 47 D HA -0.116 4.524 4.640 0.001 0.000 0.196 47 D C 1.351 177.689 176.300 0.064 0.000 0.992 47 D CA 1.104 55.121 54.000 0.029 0.000 0.833 47 D CB -0.539 40.301 40.800 0.066 0.000 0.954 47 D HN 0.684 nan 8.370 nan 0.000 0.455 48 W N 1.216 122.491 121.300 -0.041 0.000 2.358 48 W HA -0.108 4.552 4.660 0.001 0.000 0.303 48 W C 2.090 178.563 176.519 -0.078 0.000 1.208 48 W CA 1.146 58.505 57.345 0.023 0.000 1.274 48 W CB -0.277 29.306 29.460 0.205 0.000 1.138 48 W HN -0.109 nan 8.180 nan 0.000 0.515 49 I N 0.519 121.120 120.570 0.051 0.000 2.252 49 I HA -0.283 3.888 4.170 0.001 0.000 0.245 49 I C 2.636 178.407 176.117 -0.577 0.000 1.102 49 I CA 1.354 62.440 61.300 -0.357 0.000 1.385 49 I CB -1.070 36.662 38.000 -0.448 0.000 1.064 49 I HN 0.075 nan 8.210 nan 0.000 0.414 50 A N 0.131 122.747 122.820 -0.340 0.000 1.908 50 A HA -0.218 4.103 4.320 0.001 0.000 0.218 50 A C 2.492 179.996 177.584 -0.132 0.000 1.181 50 A CA 2.328 54.248 52.037 -0.196 0.000 0.627 50 A CB -0.779 18.166 19.000 -0.091 0.000 0.818 50 A HN 0.384 nan 8.150 nan 0.000 0.445 51 S N -0.819 114.774 115.700 -0.178 0.000 2.368 51 S HA -0.141 4.330 4.470 0.001 0.000 0.225 51 S C 1.968 176.435 174.600 -0.220 0.000 1.030 51 S CA 1.547 59.643 58.200 -0.174 0.000 0.999 51 S CB -0.237 62.842 63.200 -0.203 0.000 0.844 51 S HN 0.695 nan 8.310 nan 0.000 0.459 52 E N 0.370 120.341 120.200 -0.382 0.000 2.051 52 E HA -0.123 4.228 4.350 0.001 0.000 0.192 52 E C 1.594 178.209 176.600 0.024 0.000 0.991 52 E CA 1.301 57.511 56.400 -0.318 0.000 0.799 52 E CB -0.157 29.210 29.700 -0.556 0.000 0.748 52 E HN 0.536 nan 8.360 nan 0.000 0.449 53 W N 0.682 121.872 121.300 -0.183 0.000 2.388 53 W HA -0.028 4.633 4.660 0.001 0.000 0.294 53 W C 2.372 178.823 176.519 -0.113 0.000 1.212 53 W CA 0.866 58.129 57.345 -0.137 0.000 1.271 53 W CB -1.232 28.169 29.460 -0.097 0.000 1.126 53 W HN 0.263 nan 8.180 nan 0.000 0.535 54 Q N 0.804 120.678 119.800 0.124 0.000 2.061 54 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 54 Q C 2.252 178.258 176.000 0.009 0.000 0.984 54 Q CA 2.738 58.572 55.803 0.051 0.000 0.846 54 Q CB -0.805 27.947 28.738 0.023 0.000 0.902 54 Q HN 0.098 nan 8.270 nan 0.000 0.421 55 A N 0.042 122.852 122.820 -0.016 0.000 1.902 55 A HA -0.112 4.209 4.320 0.001 0.000 0.217 55 A C 2.155 179.716 177.584 -0.037 0.000 1.181 55 A CA 1.385 53.401 52.037 -0.035 0.000 0.623 55 A CB -0.756 18.208 19.000 -0.059 0.000 0.818 55 A HN 0.458 nan 8.150 nan 0.000 0.443 56 L N 0.177 121.377 121.223 -0.038 0.000 2.083 56 L HA -0.141 4.200 4.340 0.001 0.000 0.209 56 L C 2.471 179.291 176.870 -0.083 0.000 1.083 56 L CA 1.673 56.471 54.840 -0.070 0.000 0.752 56 L CB -0.263 41.736 42.059 -0.100 0.000 0.899 56 L HN 0.594 nan 8.230 nan 0.000 0.433 57 S N -1.369 114.289 115.700 -0.069 0.000 2.568 57 S HA 0.252 4.723 4.470 0.001 0.000 0.232 57 S C 1.744 176.325 174.600 -0.031 0.000 0.975 57 S CA 0.155 58.316 58.200 -0.066 0.000 0.949 57 S CB 0.520 63.675 63.200 -0.076 0.000 0.829 57 S HN 0.225 nan 8.310 nan 0.000 0.479 58 A N 2.486 125.291 122.820 -0.025 0.000 1.986 58 A HA -0.056 4.265 4.320 0.001 0.000 0.220 58 A C 2.199 179.774 177.584 -0.015 0.000 1.171 58 A CA 1.750 53.779 52.037 -0.014 0.000 0.640 58 A CB -0.813 18.178 19.000 -0.016 0.000 0.811 58 A HN 0.981 nan 8.150 nan 0.000 0.451 59 S N -1.906 113.780 115.700 -0.023 0.000 2.602 59 S HA 0.450 4.920 4.470 0.001 0.000 0.240 59 S C -0.060 174.528 174.600 -0.021 0.000 0.992 59 S CA -0.445 57.743 58.200 -0.020 0.000 0.971 59 S CB -0.282 62.904 63.200 -0.023 0.000 0.855 59 S HN 0.285 nan 8.310 nan 0.000 0.481 60 L N 3.268 124.478 121.223 -0.022 0.000 2.260 60 L HA 0.577 4.918 4.340 0.001 0.000 0.289 60 L C -2.786 174.078 176.870 -0.009 0.000 1.057 60 L CA -2.016 52.812 54.840 -0.019 0.000 0.811 60 L CB 0.339 42.383 42.059 -0.025 0.000 1.184 60 L HN -0.068 nan 8.230 nan 0.000 0.429 61 P HA 0.126 nan 4.420 nan 0.000 0.264 61 P C -0.496 176.796 177.300 -0.012 0.000 1.183 61 P CA 0.376 63.469 63.100 -0.012 0.000 0.763 61 P CB 0.291 31.979 31.700 -0.019 0.000 0.807 62 N N -1.262 117.435 118.700 -0.004 0.000 2.882 62 N HA -0.151 4.590 4.740 0.001 0.000 0.249 62 N C -0.369 175.157 175.510 0.027 0.000 1.079 62 N CA 1.179 54.229 53.050 0.000 0.000 0.800 62 N CB -1.616 36.853 38.487 -0.030 0.000 1.124 62 N HN 0.564 nan 8.380 nan 0.000 0.557 63 A N -0.018 122.824 122.820 0.037 0.000 2.337 63 A HA 0.787 5.107 4.320 0.001 0.000 0.329 63 A C 0.049 177.677 177.584 0.073 0.000 1.146 63 A CA -0.184 51.892 52.037 0.064 0.000 0.800 63 A CB 2.007 21.031 19.000 0.040 0.000 1.220 63 A HN 0.204 nan 8.150 nan 0.000 0.472 64 S N 0.683 116.449 115.700 0.109 0.000 2.546 64 S HA 0.601 5.072 4.470 0.001 0.000 0.272 64 S C -1.529 173.158 174.600 0.146 0.000 1.140 64 S CA -0.379 57.887 58.200 0.111 0.000 0.920 64 S CB 1.358 64.626 63.200 0.113 0.000 1.083 64 S HN 0.959 nan 8.310 nan 0.000 0.476 65 V N 5.263 125.255 119.914 0.130 0.000 2.448 65 V HA 0.628 4.749 4.120 0.001 0.000 0.295 65 V C -0.450 175.718 176.094 0.124 0.000 1.025 65 V CA -0.569 61.829 62.300 0.164 0.000 0.859 65 V CB 1.577 33.499 31.823 0.166 0.000 0.988 65 V HN 0.873 nan 8.190 nan 0.000 0.431 66 K N 3.645 124.126 120.400 0.135 0.000 2.482 66 K HA 0.681 5.002 4.320 0.001 0.000 0.257 66 K C -1.330 175.318 176.600 0.080 0.000 0.969 66 K CA -0.989 55.352 56.287 0.090 0.000 0.842 66 K CB 2.816 35.365 32.500 0.082 0.000 1.359 66 K HN 0.547 nan 8.250 nan 0.000 0.441 67 Q N 1.204 121.029 119.800 0.040 0.000 2.331 67 Q HA 0.371 4.712 4.340 0.001 0.000 0.267 67 Q C -1.113 174.881 176.000 -0.011 0.000 1.006 67 Q CA -0.833 54.982 55.803 0.021 0.000 0.818 67 Q CB 2.345 31.087 28.738 0.005 0.000 1.276 67 Q HN 0.249 nan 8.270 nan 0.000 0.450 68 V N 2.328 122.222 119.914 -0.033 0.000 2.383 68 V HA 0.250 4.371 4.120 0.001 0.000 0.275 68 V C 0.082 175.979 176.094 -0.328 0.000 1.036 68 V CA -0.398 61.815 62.300 -0.145 0.000 0.889 68 V CB 1.487 33.235 31.823 -0.125 0.000 0.985 68 V HN 0.741 nan 8.190 nan 0.000 0.459 69 S N 3.458 118.977 115.700 -0.303 0.000 2.592 69 S HA 0.495 4.966 4.470 0.001 0.000 0.271 69 S C -0.481 173.781 174.600 -0.563 0.000 1.326 69 S CA -0.289 57.716 58.200 -0.325 0.000 1.024 69 S CB 0.364 63.460 63.200 -0.173 0.000 0.921 69 S HN 0.823 nan 8.310 nan 0.000 0.527 70 H N -0.212 118.713 119.070 -0.243 0.000 2.690 70 H HA 0.400 4.957 4.556 0.001 0.000 0.368 70 H C -0.208 174.837 175.328 -0.472 0.000 1.150 70 H CA -0.749 55.077 56.048 -0.370 0.000 1.174 70 H CB 1.284 30.708 29.762 -0.564 0.000 1.684 70 H HN 0.598 nan 8.280 nan 0.000 0.538 71 S N 1.251 116.846 115.700 -0.175 0.000 2.531 71 S HA 0.373 4.844 4.470 0.001 0.000 0.279 71 S C 1.372 175.882 174.600 -0.149 0.000 1.305 71 S CA 0.195 58.314 58.200 -0.134 0.000 1.058 71 S CB 0.569 63.744 63.200 -0.042 0.000 0.899 71 S HN 1.190 nan 8.310 nan 0.000 0.493 72 G N 1.519 110.268 108.800 -0.086 0.000 2.195 72 G HA2 -0.185 3.776 3.960 0.001 0.000 0.246 72 G HA3 -0.185 3.776 3.960 0.001 0.000 0.246 72 G C -0.232 174.741 174.900 0.122 0.000 0.984 72 G CA 0.312 45.439 45.100 0.044 0.000 0.633 72 G HN 1.726 nan 8.290 nan 0.000 0.525 73 Y N -2.823 117.488 120.300 0.019 0.000 2.638 73 Y HA 0.758 5.309 4.550 0.001 0.000 0.335 73 Y C 0.273 176.168 175.900 -0.008 0.000 1.155 73 Y CA -1.007 57.060 58.100 -0.054 0.000 1.046 73 Y CB 0.231 38.630 38.460 -0.103 0.000 1.303 73 Y HN -0.179 nan 8.280 nan 0.000 0.460 74 N N -0.106 118.678 118.700 0.140 0.000 2.405 74 N HA -0.025 4.716 4.740 0.001 0.000 0.175 74 N C -0.185 175.402 175.510 0.128 0.000 1.051 74 N CA 0.335 53.428 53.050 0.072 0.000 0.899 74 N CB 0.239 38.747 38.487 0.035 0.000 1.000 74 N HN 0.789 nan 8.380 nan 0.000 0.451 75 Q N 1.510 121.468 119.800 0.264 0.000 2.289 75 Q HA 0.071 4.412 4.340 0.001 0.000 0.273 75 Q C -0.798 175.387 176.000 0.308 0.000 1.029 75 Q CA 0.357 56.304 55.803 0.240 0.000 0.896 75 Q CB 0.484 29.354 28.738 0.219 0.000 1.182 75 Q HN 0.003 nan 8.270 nan 0.000 0.385 76 K N 1.898 122.410 120.400 0.187 0.000 2.138 76 K HA 0.353 4.674 4.320 0.001 0.000 0.263 76 K C -0.689 176.035 176.600 0.206 0.000 0.965 76 K CA -0.604 55.789 56.287 0.177 0.000 0.868 76 K CB 1.765 34.295 32.500 0.050 0.000 1.083 76 K HN 0.491 nan 8.250 nan 0.000 0.443 77 S N 1.175 117.058 115.700 0.305 0.000 2.565 77 S HA 0.180 4.651 4.470 0.001 0.000 0.276 77 S C -0.167 174.503 174.600 0.117 0.000 1.326 77 S CA -0.845 57.513 58.200 0.263 0.000 1.045 77 S CB 0.759 64.222 63.200 0.438 0.000 0.918 77 S HN 0.255 nan 8.310 nan 0.000 0.505 78 V N 3.614 123.555 119.914 0.045 0.000 2.427 78 V HA 0.490 4.610 4.120 0.001 0.000 0.286 78 V C -0.296 175.910 176.094 0.187 0.000 1.034 78 V CA -0.562 61.749 62.300 0.019 0.000 0.893 78 V CB 1.403 33.074 31.823 -0.254 0.000 0.982 78 V HN 0.642 nan 8.190 nan 0.000 0.452 79 V N 5.784 125.854 119.914 0.260 0.000 2.525 79 V HA 0.464 4.585 4.120 0.001 0.000 0.299 79 V C -0.270 176.055 176.094 0.386 0.000 1.034 79 V CA -0.405 62.102 62.300 0.345 0.000 0.863 79 V CB 1.718 33.693 31.823 0.253 0.000 0.999 79 V HN 0.930 nan 8.190 nan 0.000 0.423 80 M N 5.191 125.079 119.600 0.480 0.000 2.238 80 M HA 0.677 5.158 4.480 0.001 0.000 0.350 80 M C -0.127 176.430 176.300 0.429 0.000 1.138 80 M CA -0.038 55.492 55.300 0.383 0.000 1.040 80 M CB 1.714 34.457 32.600 0.238 0.000 1.639 80 M HN 0.844 nan 8.290 nan 0.000 0.451 81 T N 2.939 117.705 114.554 0.354 0.000 2.887 81 T HA 0.714 5.065 4.350 0.001 0.000 0.288 81 T C -0.533 174.340 174.700 0.289 0.000 1.021 81 T CA -0.799 61.534 62.100 0.389 0.000 1.000 81 T CB 1.342 70.474 68.868 0.441 0.000 1.034 81 T HN 0.646 nan 8.240 nan 0.000 0.467 82 I N 2.140 122.852 120.570 0.237 0.000 2.418 82 I HA 0.305 4.476 4.170 0.001 0.000 0.287 82 I C 0.172 176.260 176.117 -0.047 0.000 1.008 82 I CA -0.851 60.510 61.300 0.102 0.000 1.104 82 I CB 2.144 40.215 38.000 0.120 0.000 1.264 82 I HN 0.669 nan 8.210 nan 0.000 0.438 83 T N 4.598 119.113 114.554 -0.066 0.000 2.851 83 T HA 0.267 4.618 4.350 0.001 0.000 0.298 83 T C 0.639 175.208 174.700 -0.217 0.000 0.977 83 T CA -0.414 61.589 62.100 -0.163 0.000 1.126 83 T CB 1.015 69.838 68.868 -0.076 0.000 0.916 83 T HN 0.775 nan 8.240 nan 0.000 0.529 84 G N 1.238 109.851 108.800 -0.311 0.000 2.442 84 G HA2 0.301 4.262 3.960 0.001 0.000 0.249 84 G HA3 0.301 4.262 3.960 0.001 0.000 0.249 84 G C 1.070 175.850 174.900 -0.200 0.000 1.263 84 G CA -0.417 44.516 45.100 -0.279 0.000 0.846 84 G HN 0.776 nan 8.290 nan 0.000 0.555 85 S N 0.176 115.768 115.700 -0.180 0.000 2.496 85 S HA 0.055 4.526 4.470 0.001 0.000 0.224 85 S C 1.242 175.776 174.600 -0.111 0.000 0.996 85 S CA 1.047 59.168 58.200 -0.132 0.000 0.927 85 S CB 0.175 63.299 63.200 -0.127 0.000 0.774 85 S HN 0.703 nan 8.310 nan 0.000 0.524 86 E N 0.296 120.422 120.200 -0.123 0.000 2.475 86 E HA 0.383 4.734 4.350 0.001 0.000 0.205 86 E C 0.277 176.817 176.600 -0.101 0.000 0.822 86 E CA 0.478 56.819 56.400 -0.098 0.000 1.240 86 E CB 0.830 30.476 29.700 -0.089 0.000 1.222 86 E HN 0.423 nan 8.360 nan 0.000 0.581 87 A N 2.365 125.105 122.820 -0.133 0.000 3.204 87 A HA 0.282 4.603 4.320 0.001 0.000 0.327 87 A C -2.133 175.330 177.584 -0.202 0.000 0.998 87 A CA -1.063 50.893 52.037 -0.135 0.000 0.891 87 A CB 0.206 19.133 19.000 -0.120 0.000 1.061 87 A HN -0.035 nan 8.150 nan 0.000 0.478 88 P HA -0.085 nan 4.420 nan 0.000 0.230 88 P C 0.012 177.113 177.300 -0.332 0.000 1.158 88 P CA 0.998 63.923 63.100 -0.292 0.000 0.769 88 P CB 0.337 31.929 31.700 -0.180 0.000 0.807 89 D N -0.089 120.215 120.400 -0.161 0.000 2.339 89 D HA 0.049 4.690 4.640 0.001 0.000 0.217 89 D C 0.315 176.613 176.300 -0.003 0.000 1.050 89 D CA 0.406 54.402 54.000 -0.007 0.000 0.856 89 D CB 0.154 40.987 40.800 0.055 0.000 0.922 89 D HN 0.370 nan 8.370 nan 0.000 0.518 90 E N 0.075 120.163 120.200 -0.187 0.000 2.134 90 E HA 0.273 4.624 4.350 0.001 0.000 0.278 90 E C -0.717 175.702 176.600 -0.301 0.000 0.959 90 E CA -0.559 55.769 56.400 -0.121 0.000 0.783 90 E CB 1.154 30.783 29.700 -0.120 0.000 1.095 90 E HN -0.001 nan 8.360 nan 0.000 0.399 91 W N 3.474 124.737 121.300 -0.062 0.000 2.529 91 W HA 0.371 5.032 4.660 0.001 0.000 0.321 91 W C -0.576 175.850 176.519 -0.155 0.000 1.047 91 W CA -0.646 56.651 57.345 -0.080 0.000 1.216 91 W CB 1.004 30.460 29.460 -0.006 0.000 1.357 91 W HN 0.290 nan 8.180 nan 0.000 0.489 92 I N 4.539 125.117 120.570 0.012 0.000 2.339 92 I HA 0.322 4.493 4.170 0.001 0.000 0.290 92 I C -0.248 175.830 176.117 -0.065 0.000 0.994 92 I CA -1.212 60.028 61.300 -0.100 0.000 1.191 92 I CB 0.698 38.548 38.000 -0.251 0.000 1.343 92 I HN 0.032 nan 8.210 nan 0.000 0.458 93 V N 7.694 127.553 119.914 -0.093 0.000 2.483 93 V HA 0.548 4.669 4.120 0.001 0.000 0.295 93 V C -0.096 176.005 176.094 0.011 0.000 1.035 93 V CA -0.703 61.497 62.300 -0.166 0.000 0.896 93 V CB 2.755 34.253 31.823 -0.542 0.000 0.986 93 V HN 0.604 nan 8.190 nan 0.000 0.447 94 I N 2.875 123.444 120.570 -0.001 0.000 2.619 94 I HA 0.883 5.054 4.170 0.001 0.000 0.292 94 I C -0.070 176.125 176.117 0.130 0.000 1.100 94 I CA 0.079 61.446 61.300 0.111 0.000 1.043 94 I CB 1.978 40.090 38.000 0.186 0.000 1.239 94 I HN 0.792 nan 8.210 nan 0.000 0.420 95 G N 3.738 112.655 108.800 0.195 0.000 2.550 95 G HA2 0.736 4.697 3.960 0.001 0.000 0.293 95 G HA3 0.736 4.697 3.960 0.001 0.000 0.293 95 G C -1.399 173.668 174.900 0.278 0.000 1.402 95 G CA -0.235 44.973 45.100 0.179 0.000 0.784 95 G HN 0.984 nan 8.290 nan 0.000 0.482 96 G N -1.548 107.384 108.800 0.219 0.000 2.576 96 G HA2 0.653 4.614 3.960 0.001 0.000 0.290 96 G HA3 0.653 4.614 3.960 0.001 0.000 0.290 96 G C -1.117 173.983 174.900 0.333 0.000 1.442 96 G CA -0.254 45.050 45.100 0.339 0.000 0.792 96 G HN 1.534 nan 8.290 nan 0.000 0.491 97 H N -1.010 118.254 119.070 0.323 0.000 2.562 97 H HA 0.520 5.077 4.556 0.002 0.000 0.352 97 H C 1.083 176.493 175.328 0.137 0.000 1.125 97 H CA -0.479 55.722 56.048 0.255 0.000 1.379 97 H CB 1.265 31.144 29.762 0.194 0.000 1.464 97 H HN 0.523 nan 8.280 nan 0.000 0.563 98 L N -0.906 120.424 121.223 0.179 0.000 2.616 98 L HA 0.250 4.591 4.340 0.001 0.000 0.229 98 L C -0.083 176.839 176.870 0.086 0.000 1.110 98 L CA -0.313 54.564 54.840 0.061 0.000 0.884 98 L CB -0.689 41.372 42.059 0.004 0.000 1.115 98 L HN 0.718 nan 8.230 nan 0.000 0.481 99 D N 0.509 121.036 120.400 0.211 0.000 2.348 99 D HA 0.523 5.164 4.640 0.001 0.000 0.249 99 D C 0.009 176.454 176.300 0.241 0.000 1.110 99 D CA 0.071 54.172 54.000 0.168 0.000 0.967 99 D CB 1.574 42.416 40.800 0.070 0.000 1.139 99 D HN 0.266 nan 8.370 nan 0.000 0.466 100 S N -1.132 114.691 115.700 0.204 0.000 2.627 100 S HA 0.719 5.190 4.470 0.001 0.000 0.283 100 S C -0.662 174.096 174.600 0.264 0.000 1.127 100 S CA -0.765 57.569 58.200 0.222 0.000 0.863 100 S CB 2.071 65.368 63.200 0.161 0.000 1.121 100 S HN 0.727 nan 8.310 nan 0.000 0.479 101 T N 0.017 114.683 114.554 0.187 0.000 2.840 101 T HA 0.549 4.900 4.350 0.001 0.000 0.317 101 T C -0.590 174.115 174.700 0.008 0.000 1.401 101 T CA -0.546 61.610 62.100 0.094 0.000 1.028 101 T CB 1.131 70.042 68.868 0.072 0.000 1.317 101 T HN 1.100 nan 8.240 nan 0.000 0.495 102 I N 0.477 120.995 120.570 -0.087 0.000 3.947 102 I HA 0.741 4.912 4.170 0.001 0.000 0.327 102 I C 0.574 176.633 176.117 -0.096 0.000 1.519 102 I CA -0.490 60.781 61.300 -0.047 0.000 1.122 102 I CB 0.163 38.145 38.000 -0.030 0.000 1.146 102 I HN 0.903 nan 8.210 nan 0.000 0.442 103 G N 1.546 110.246 108.800 -0.167 0.000 2.353 103 G HA2 -0.082 3.879 3.960 0.001 0.000 0.424 103 G HA3 -0.082 3.879 3.960 0.001 0.000 0.424 103 G C 0.275 175.039 174.900 -0.225 0.000 1.320 103 G CA -0.119 44.877 45.100 -0.173 0.000 0.995 103 G HN 0.285 nan 8.290 nan 0.000 0.580 104 S N -0.989 114.558 115.700 -0.256 0.000 2.419 104 S HA -0.120 4.351 4.470 0.001 0.000 0.233 104 S C 1.345 175.792 174.600 -0.255 0.000 1.016 104 S CA 1.991 60.044 58.200 -0.246 0.000 0.974 104 S CB -0.290 62.693 63.200 -0.361 0.000 0.786 104 S HN 0.723 nan 8.310 nan 0.000 0.492 105 H N 1.472 120.480 119.070 -0.103 0.000 2.524 105 H HA 0.310 4.867 4.556 0.001 0.000 0.280 105 H C 0.058 175.247 175.328 -0.231 0.000 1.018 105 H CA 0.111 56.091 56.048 -0.113 0.000 1.165 105 H CB -0.837 28.882 29.762 -0.072 0.000 1.411 105 H HN 0.337 nan 8.280 nan 0.000 0.569 106 T N 3.362 117.676 114.554 -0.400 0.000 2.891 106 T HA 0.005 4.355 4.350 0.001 0.000 0.296 106 T C 0.961 175.381 174.700 -0.467 0.000 1.025 106 T CA 0.377 62.099 62.100 -0.631 0.000 1.149 106 T CB 0.180 68.252 68.868 -1.327 0.000 1.007 106 T HN 0.634 nan 8.240 nan 0.000 0.528 107 N N 1.337 119.905 118.700 -0.221 0.000 3.167 107 N HA 0.333 5.073 4.740 0.001 0.000 0.323 107 N C 0.710 176.207 175.510 -0.022 0.000 1.478 107 N CA -0.945 52.062 53.050 -0.071 0.000 0.753 107 N CB 0.501 38.967 38.487 -0.034 0.000 1.721 107 N HN 0.176 nan 8.380 nan 0.000 0.618 108 E N -0.489 119.719 120.200 0.013 0.000 2.130 108 E HA -0.199 4.152 4.350 0.001 0.000 0.196 108 E C 0.805 177.417 176.600 0.020 0.000 0.998 108 E CA 1.782 58.200 56.400 0.029 0.000 0.806 108 E CB -0.134 29.582 29.700 0.026 0.000 0.738 108 E HN 0.587 nan 8.360 nan 0.000 0.459 109 Q N -0.172 119.629 119.800 0.002 0.000 2.392 109 Q HA 0.123 4.463 4.340 0.001 0.000 0.203 109 Q C 0.237 176.231 176.000 -0.009 0.000 0.917 109 Q CA -0.068 55.735 55.803 -0.001 0.000 0.939 109 Q CB 0.641 29.376 28.738 -0.005 0.000 1.063 109 Q HN -0.074 nan 8.270 nan 0.000 0.516 110 S N 0.175 115.859 115.700 -0.027 0.000 2.549 110 S HA 0.162 4.632 4.470 0.001 0.000 0.283 110 S C -0.119 174.471 174.600 -0.017 0.000 1.320 110 S CA -0.415 57.761 58.200 -0.040 0.000 1.058 110 S CB 0.962 64.105 63.200 -0.095 0.000 0.882 110 S HN 0.017 nan 8.310 nan 0.000 0.498 111 V N 3.052 122.960 119.914 -0.011 0.000 2.320 111 V HA 0.521 4.642 4.120 0.001 0.000 0.265 111 V C 0.316 176.417 176.094 0.011 0.000 1.048 111 V CA -0.396 61.906 62.300 0.005 0.000 0.865 111 V CB 0.316 32.140 31.823 0.002 0.000 1.043 111 V HN 0.950 nan 8.190 nan 0.000 0.474 112 A N 7.706 130.543 122.820 0.028 0.000 3.030 112 A HA 0.629 4.949 4.320 0.001 0.000 0.335 112 A C -1.476 176.145 177.584 0.062 0.000 1.089 112 A CA -1.181 50.884 52.037 0.045 0.000 0.807 112 A CB 0.853 19.884 19.000 0.051 0.000 1.099 112 A HN 0.571 nan 8.150 nan 0.000 0.474 113 P HA -0.086 nan 4.420 nan 0.000 0.218 113 P C 1.182 178.512 177.300 0.050 0.000 1.149 113 P CA 1.771 64.897 63.100 0.042 0.000 0.817 113 P CB 0.023 31.736 31.700 0.022 0.000 0.785 114 G N -0.016 108.820 108.800 0.060 0.000 2.356 114 G HA2 -0.237 3.724 3.960 0.001 0.000 0.296 114 G HA3 -0.237 3.724 3.960 0.001 0.000 0.296 114 G C 1.071 175.992 174.900 0.035 0.000 1.022 114 G CA 0.404 45.545 45.100 0.068 0.000 0.961 114 G HN 0.562 nan 8.290 nan 0.000 0.510 115 A N -0.548 122.285 122.820 0.021 0.000 1.872 115 A HA 0.107 4.427 4.320 0.001 0.000 0.214 115 A C 2.087 179.672 177.584 0.002 0.000 1.187 115 A CA 2.214 54.258 52.037 0.012 0.000 0.614 115 A CB -0.234 18.773 19.000 0.012 0.000 0.826 115 A HN 0.499 nan 8.150 nan 0.000 0.442 116 D N -0.413 119.983 120.400 -0.008 0.000 2.137 116 D HA -0.053 4.588 4.640 0.001 0.000 0.202 116 D C -0.123 176.152 176.300 -0.042 0.000 0.970 116 D CA 0.928 54.911 54.000 -0.028 0.000 0.837 116 D CB -0.049 40.727 40.800 -0.039 0.000 0.981 116 D HN 0.275 nan 8.370 nan 0.000 0.475 117 D N -0.385 120.005 120.400 -0.017 0.000 2.485 117 D HA 0.172 4.813 4.640 0.001 0.000 0.229 117 D C -0.877 175.451 176.300 0.046 0.000 1.101 117 D CA -0.282 53.729 54.000 0.017 0.000 0.906 117 D CB -0.241 40.593 40.800 0.056 0.000 1.019 117 D HN -0.095 nan 8.370 nan 0.000 0.516 118 N N 1.971 120.614 118.700 -0.096 0.000 2.588 118 N HA 0.236 4.977 4.740 0.001 0.000 0.298 118 N C 0.840 176.276 175.510 -0.123 0.000 1.718 118 N CA -0.005 52.911 53.050 -0.223 0.000 0.888 118 N CB 0.430 38.517 38.487 -0.667 0.000 1.389 118 N HN 0.219 nan 8.380 nan 0.000 0.491 119 A N -0.379 122.415 122.820 -0.043 0.000 1.978 119 A HA -0.168 4.152 4.320 0.001 0.000 0.220 119 A C 2.245 179.839 177.584 0.017 0.000 1.170 119 A CA 2.063 54.101 52.037 0.001 0.000 0.636 119 A CB -0.790 18.219 19.000 0.016 0.000 0.810 119 A HN 0.546 nan 8.150 nan 0.000 0.448 120 S N -0.389 115.306 115.700 -0.009 0.000 2.368 120 S HA -0.028 4.443 4.470 0.001 0.000 0.225 120 S C 2.034 176.635 174.600 0.001 0.000 1.030 120 S CA 1.509 59.706 58.200 -0.006 0.000 0.999 120 S CB -1.191 61.983 63.200 -0.043 0.000 0.844 120 S HN 0.675 nan 8.310 nan 0.000 0.459 121 G N 1.994 110.780 108.800 -0.023 0.000 2.402 121 G HA2 -0.009 3.952 3.960 0.001 0.000 0.216 121 G HA3 -0.009 3.952 3.960 0.001 0.000 0.216 121 G C 1.400 176.357 174.900 0.095 0.000 1.162 121 G CA 0.835 45.945 45.100 0.018 0.000 0.777 121 G HN 0.464 nan 8.290 nan 0.000 0.539 122 I N 2.044 122.673 120.570 0.098 0.000 2.226 122 I HA -0.145 4.026 4.170 0.001 0.000 0.245 122 I C 3.226 179.491 176.117 0.247 0.000 1.100 122 I CA 1.204 62.622 61.300 0.198 0.000 1.374 122 I CB -1.353 36.736 38.000 0.148 0.000 1.057 122 I HN 0.257 nan 8.210 nan 0.000 0.413 123 A N 0.841 123.767 122.820 0.177 0.000 1.933 123 A HA -0.093 4.228 4.320 0.001 0.000 0.218 123 A C 2.591 180.265 177.584 0.150 0.000 1.175 123 A CA 1.912 54.056 52.037 0.177 0.000 0.628 123 A CB -0.728 18.350 19.000 0.131 0.000 0.814 123 A HN 0.415 nan 8.150 nan 0.000 0.444 124 A N -0.460 122.436 122.820 0.126 0.000 1.877 124 A HA -0.030 4.290 4.320 0.001 0.000 0.216 124 A C 2.232 179.889 177.584 0.122 0.000 1.186 124 A CA 1.880 53.987 52.037 0.116 0.000 0.620 124 A CB -1.033 18.035 19.000 0.114 0.000 0.822 124 A HN 0.415 nan 8.150 nan 0.000 0.443 125 V N -0.150 119.860 119.914 0.160 0.000 2.343 125 V HA -0.240 3.881 4.120 0.001 0.000 0.247 125 V C 2.736 178.830 176.094 0.001 0.000 1.051 125 V CA 2.477 64.863 62.300 0.143 0.000 1.036 125 V CB -1.385 30.582 31.823 0.241 0.000 0.654 125 V HN 0.616 nan 8.190 nan 0.000 0.451 126 T N -0.324 114.309 114.554 0.133 0.000 2.720 126 T HA -0.247 4.104 4.350 0.001 0.000 0.268 126 T C 1.936 176.607 174.700 -0.048 0.000 1.037 126 T CA 1.945 64.098 62.100 0.089 0.000 1.144 126 T CB -0.223 68.861 68.868 0.360 0.000 0.864 126 T HN 0.526 nan 8.240 nan 0.000 0.444 127 E N 0.775 120.983 120.200 0.013 0.000 2.152 127 E HA -0.044 4.306 4.350 0.001 0.000 0.192 127 E C 2.066 178.635 176.600 -0.053 0.000 0.983 127 E CA 0.504 56.897 56.400 -0.012 0.000 0.818 127 E CB -0.499 29.218 29.700 0.029 0.000 0.758 127 E HN 0.258 nan 8.360 nan 0.000 0.467 128 V N 0.825 120.717 119.914 -0.037 0.000 2.287 128 V HA -0.280 3.841 4.120 0.001 0.000 0.248 128 V C 2.367 178.368 176.094 -0.155 0.000 1.053 128 V CA 1.973 64.257 62.300 -0.028 0.000 1.027 128 V CB -0.474 31.407 31.823 0.096 0.000 0.646 128 V HN 0.328 nan 8.190 nan 0.000 0.447 129 I N -0.467 119.889 120.570 -0.357 0.000 2.208 129 I HA -0.279 3.892 4.170 0.001 0.000 0.245 129 I C 2.752 178.660 176.117 -0.349 0.000 1.097 129 I CA 1.873 62.816 61.300 -0.595 0.000 1.363 129 I CB -0.466 36.965 38.000 -0.950 0.000 1.051 129 I HN 0.230 nan 8.210 nan 0.000 0.413 130 R N 0.829 121.183 120.500 -0.242 0.000 2.070 130 R HA -0.160 4.181 4.340 0.001 0.000 0.233 130 R C 2.312 178.498 176.300 -0.191 0.000 1.137 130 R CA 1.829 57.824 56.100 -0.176 0.000 0.945 130 R CB -0.224 30.010 30.300 -0.109 0.000 0.845 130 R HN 0.166 nan 8.270 nan 0.000 0.430 131 V N 1.492 121.295 119.914 -0.186 0.000 2.343 131 V HA -0.240 3.881 4.120 0.001 0.000 0.247 131 V C 2.416 178.285 176.094 -0.376 0.000 1.051 131 V CA 1.637 63.789 62.300 -0.247 0.000 1.036 131 V CB -0.403 31.319 31.823 -0.168 0.000 0.654 131 V HN 0.340 nan 8.190 nan 0.000 0.451 132 L N -0.286 120.768 121.223 -0.281 0.000 2.046 132 L HA -0.156 4.185 4.340 0.001 0.000 0.208 132 L C 2.629 179.371 176.870 -0.213 0.000 1.077 132 L CA 1.657 56.343 54.840 -0.257 0.000 0.747 132 L CB -0.641 41.399 42.059 -0.032 0.000 0.896 132 L HN 0.301 nan 8.230 nan 0.000 0.432 133 S N -0.479 115.104 115.700 -0.194 0.000 2.368 133 S HA -0.171 4.300 4.470 0.001 0.000 0.224 133 S C 1.810 176.306 174.600 -0.173 0.000 1.029 133 S CA 1.134 59.242 58.200 -0.153 0.000 0.988 133 S CB -0.173 62.932 63.200 -0.158 0.000 0.838 133 S HN 0.434 nan 8.310 nan 0.000 0.462 134 E N 1.126 121.194 120.200 -0.220 0.000 2.204 134 E HA -0.035 4.316 4.350 0.001 0.000 0.195 134 E C 0.849 177.288 176.600 -0.268 0.000 0.990 134 E CA 0.601 56.873 56.400 -0.213 0.000 0.821 134 E CB -0.088 29.489 29.700 -0.204 0.000 0.750 134 E HN 0.384 nan 8.360 nan 0.000 0.477 135 N N 0.918 119.357 118.700 -0.434 0.000 2.235 135 N HA 0.027 4.768 4.740 0.001 0.000 0.209 135 N C -0.483 174.879 175.510 -0.246 0.000 1.122 135 N CA 0.028 52.757 53.050 -0.535 0.000 0.845 135 N CB 0.482 38.092 38.487 -1.461 0.000 1.004 135 N HN 0.099 nan 8.380 nan 0.000 0.499 136 N N 1.072 119.694 118.700 -0.130 0.000 2.725 136 N HA -0.228 4.513 4.740 0.001 0.000 0.251 136 N C -0.560 175.029 175.510 0.131 0.000 1.031 136 N CA 0.425 53.476 53.050 0.000 0.000 0.720 136 N CB -1.579 36.912 38.487 0.005 0.000 0.930 136 N HN 0.259 nan 8.380 nan 0.000 0.543 137 F N 1.746 121.675 119.950 -0.034 0.000 2.578 137 F HA 0.159 4.687 4.527 0.002 0.000 0.376 137 F C 0.887 176.736 175.800 0.082 0.000 1.085 137 F CA -0.049 58.026 58.000 0.125 0.000 1.260 137 F CB 0.713 39.808 39.000 0.159 0.000 1.095 137 F HN 0.102 nan 8.300 nan 0.000 0.573 138 Q N 8.734 128.312 119.800 -0.371 0.000 2.523 138 Q HA 0.413 4.754 4.340 0.001 0.000 0.251 138 Q C -2.750 172.791 176.000 -0.764 0.000 1.033 138 Q CA -2.451 53.076 55.803 -0.460 0.000 0.746 138 Q CB 0.814 29.436 28.738 -0.194 0.000 1.189 138 Q HN 0.330 nan 8.270 nan 0.000 0.508 139 P HA 0.115 nan 4.420 nan 0.000 0.274 139 P C -0.292 176.780 177.300 -0.381 0.000 1.231 139 P CA -0.151 62.484 63.100 -0.776 0.000 0.790 139 P CB 1.338 32.700 31.700 -0.563 0.000 0.951 140 K N 0.852 121.097 120.400 -0.258 0.000 2.116 140 K HA 0.009 4.330 4.320 0.001 0.000 0.203 140 K C 1.147 177.621 176.600 -0.209 0.000 1.052 140 K CA 0.889 57.063 56.287 -0.189 0.000 0.952 140 K CB 0.071 32.494 32.500 -0.129 0.000 0.729 140 K HN 0.417 nan 8.250 nan 0.000 0.446 141 R N 0.845 121.208 120.500 -0.229 0.000 2.596 141 R HA 0.249 4.589 4.340 0.001 0.000 0.267 141 R C -0.193 175.873 176.300 -0.391 0.000 1.026 141 R CA -0.406 55.519 56.100 -0.292 0.000 1.087 141 R CB 1.519 31.668 30.300 -0.252 0.000 1.132 141 R HN -0.069 nan 8.270 nan 0.000 0.531 142 S N 1.156 116.483 115.700 -0.621 0.000 2.580 142 S HA 0.324 4.795 4.470 0.001 0.000 0.274 142 S C 0.178 174.441 174.600 -0.562 0.000 1.329 142 S CA -0.265 57.428 58.200 -0.846 0.000 1.036 142 S CB 0.422 62.464 63.200 -1.929 0.000 0.919 142 S HN 0.305 nan 8.310 nan 0.000 0.515 143 I N 1.589 121.984 120.570 -0.291 0.000 2.545 143 I HA 0.596 4.767 4.170 0.001 0.000 0.292 143 I C -0.254 175.892 176.117 0.049 0.000 1.040 143 I CA -0.816 60.392 61.300 -0.154 0.000 1.068 143 I CB 1.889 39.724 38.000 -0.274 0.000 1.251 143 I HN 0.622 nan 8.210 nan 0.000 0.424 144 A N 6.103 128.956 122.820 0.054 0.000 2.318 144 A HA 0.821 5.141 4.320 0.001 0.000 0.317 144 A C -1.233 176.235 177.584 -0.194 0.000 1.159 144 A CA -0.320 51.784 52.037 0.112 0.000 0.799 144 A CB 0.500 19.639 19.000 0.231 0.000 1.194 144 A HN 0.511 nan 8.150 nan 0.000 0.479 145 F N 2.002 122.004 119.950 0.087 0.000 2.411 145 F HA 0.638 5.165 4.527 0.001 0.000 0.352 145 F C 0.366 176.247 175.800 0.135 0.000 1.123 145 F CA -0.253 57.735 58.000 -0.021 0.000 1.044 145 F CB 1.665 40.451 39.000 -0.357 0.000 1.135 145 F HN 0.374 nan 8.300 nan 0.000 0.461 146 M N 3.086 122.845 119.600 0.265 0.000 2.395 146 M HA 0.679 5.160 4.480 0.001 0.000 0.307 146 M C -0.869 175.404 176.300 -0.044 0.000 1.091 146 M CA -0.851 54.510 55.300 0.101 0.000 0.919 146 M CB 2.454 34.946 32.600 -0.181 0.000 1.662 146 M HN 0.630 nan 8.290 nan 0.000 0.440 147 A N 3.159 125.960 122.820 -0.031 0.000 2.328 147 A HA 0.685 5.006 4.320 0.001 0.000 0.318 147 A C -1.573 175.956 177.584 -0.091 0.000 1.347 147 A CA -0.487 51.492 52.037 -0.097 0.000 0.842 147 A CB 0.135 19.029 19.000 -0.177 0.000 1.148 147 A HN 0.716 nan 8.150 nan 0.000 0.499 148 Y N 1.436 121.855 120.300 0.198 0.000 2.319 148 Y HA 0.466 5.017 4.550 0.001 0.000 0.328 148 Y C 1.025 176.995 175.900 0.116 0.000 1.133 148 Y CA -0.058 58.141 58.100 0.165 0.000 1.265 148 Y CB 0.940 39.487 38.460 0.146 0.000 1.218 148 Y HN 0.764 nan 8.280 nan 0.000 0.508 149 A N 2.607 125.577 122.820 0.249 0.000 2.351 149 A HA 0.550 4.870 4.320 0.001 0.000 0.257 149 A C 0.950 178.508 177.584 -0.043 0.000 1.087 149 A CA -0.079 52.038 52.037 0.133 0.000 0.798 149 A CB -0.582 18.571 19.000 0.254 0.000 1.033 149 A HN 1.726 nan 8.150 nan 0.000 0.488 150 A N 0.320 123.032 122.820 -0.179 0.000 2.822 150 A HA -0.167 4.154 4.320 0.001 0.000 0.287 150 A C 1.299 178.613 177.584 -0.449 0.000 1.479 150 A CA 1.222 52.950 52.037 -0.515 0.000 0.779 150 A CB -1.911 16.585 19.000 -0.840 0.000 1.022 150 A HN 1.035 nan 8.150 nan 0.000 0.532 151 E N 0.143 120.154 120.200 -0.315 0.000 2.152 151 E HA -0.161 4.190 4.350 0.001 0.000 0.192 151 E C 1.419 177.755 176.600 -0.440 0.000 0.983 151 E CA 1.344 57.514 56.400 -0.382 0.000 0.818 151 E CB -0.047 29.365 29.700 -0.480 0.000 0.758 151 E HN 0.766 nan 8.360 nan 0.000 0.467 152 E N 0.294 120.234 120.200 -0.433 0.000 2.482 152 E HA -0.052 4.299 4.350 0.001 0.000 0.196 152 E C 1.328 177.726 176.600 -0.337 0.000 1.047 152 E CA 0.628 56.825 56.400 -0.339 0.000 0.869 152 E CB 0.485 30.061 29.700 -0.207 0.000 0.836 152 E HN 0.222 nan 8.360 nan 0.000 0.520 153 V N -3.546 116.079 119.914 -0.482 0.000 2.854 153 V HA 0.653 4.774 4.120 0.001 0.000 0.366 153 V C 0.699 176.549 176.094 -0.407 0.000 1.322 153 V CA -0.043 61.958 62.300 -0.499 0.000 1.243 153 V CB 0.220 31.502 31.823 -0.901 0.000 1.337 153 V HN 0.099 nan 8.190 nan 0.000 0.585 154 G N 0.970 109.582 108.800 -0.313 0.000 2.181 154 G HA2 -0.142 3.819 3.960 0.001 0.000 0.152 154 G HA3 -0.142 3.819 3.960 0.001 0.000 0.152 154 G C 0.145 174.892 174.900 -0.255 0.000 1.026 154 G CA -0.323 44.631 45.100 -0.243 0.000 0.699 154 G HN 1.157 nan 8.290 nan 0.000 0.497 155 L N -1.968 119.080 121.223 -0.293 0.000 3.717 155 L HA -0.295 4.046 4.340 0.001 0.000 0.414 155 L C 2.299 179.001 176.870 -0.281 0.000 1.228 155 L CA 1.263 55.926 54.840 -0.295 0.000 0.918 155 L CB -1.546 40.336 42.059 -0.294 0.000 1.865 155 L HN 0.551 nan 8.230 nan 0.000 0.922 156 R N 0.551 120.877 120.500 -0.290 0.000 2.066 156 R HA -0.074 4.267 4.340 0.001 0.000 0.232 156 R C 2.242 178.405 176.300 -0.228 0.000 1.131 156 R CA 1.579 57.545 56.100 -0.223 0.000 0.955 156 R CB -0.257 29.914 30.300 -0.215 0.000 0.851 156 R HN 0.586 nan 8.270 nan 0.000 0.432 157 G N 1.003 109.625 108.800 -0.297 0.000 2.421 157 G HA2 -0.294 3.667 3.960 0.001 0.000 0.216 157 G HA3 -0.294 3.667 3.960 0.001 0.000 0.216 157 G C 1.595 176.422 174.900 -0.121 0.000 1.171 157 G CA 1.070 45.938 45.100 -0.386 0.000 0.775 157 G HN 0.451 nan 8.290 nan 0.000 0.543 158 S N 0.044 115.592 115.700 -0.253 0.000 2.383 158 S HA -0.165 4.306 4.470 0.001 0.000 0.227 158 S C 2.224 176.544 174.600 -0.467 0.000 1.026 158 S CA 1.627 59.518 58.200 -0.516 0.000 0.981 158 S CB -0.415 62.181 63.200 -1.007 0.000 0.818 158 S HN 0.531 nan 8.310 nan 0.000 0.472 159 Q N 1.225 120.821 119.800 -0.339 0.000 2.096 159 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 159 Q C 1.397 177.285 176.000 -0.187 0.000 0.982 159 Q CA 1.962 57.603 55.803 -0.268 0.000 0.850 159 Q CB -0.299 28.324 28.738 -0.191 0.000 0.901 159 Q HN 0.508 nan 8.270 nan 0.000 0.422 160 D N 0.372 120.717 120.400 -0.092 0.000 2.092 160 D HA -0.164 4.477 4.640 0.001 0.000 0.193 160 D C 2.004 178.310 176.300 0.010 0.000 0.994 160 D CA 1.137 55.150 54.000 0.023 0.000 0.828 160 D CB -0.234 40.689 40.800 0.205 0.000 0.963 160 D HN 0.299 nan 8.370 nan 0.000 0.450 161 L N 0.456 121.678 121.223 -0.003 0.000 2.056 161 L HA -0.128 4.213 4.340 0.001 0.000 0.207 161 L C 2.519 179.241 176.870 -0.248 0.000 1.078 161 L CA 1.146 55.983 54.840 -0.004 0.000 0.749 161 L CB -0.382 41.734 42.059 0.095 0.000 0.901 161 L HN -0.022 nan 8.230 nan 0.000 0.433 162 A N 0.131 122.542 122.820 -0.682 0.000 1.898 162 A HA -0.190 4.131 4.320 0.001 0.000 0.216 162 A C 2.017 179.493 177.584 -0.180 0.000 1.181 162 A CA 1.779 53.265 52.037 -0.919 0.000 0.620 162 A CB -0.529 17.758 19.000 -1.188 0.000 0.819 162 A HN 0.409 nan 8.150 nan 0.000 0.442 163 N N -0.395 118.225 118.700 -0.134 0.000 2.244 163 N HA -0.160 4.580 4.740 0.001 0.000 0.183 163 N C 1.831 177.377 175.510 0.061 0.000 1.016 163 N CA 1.450 54.491 53.050 -0.015 0.000 0.866 163 N CB -0.419 38.045 38.487 -0.038 0.000 0.980 163 N HN 0.783 nan 8.380 nan 0.000 0.430 164 Q N -0.476 119.375 119.800 0.086 0.000 2.046 164 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 164 Q C 1.414 177.519 176.000 0.175 0.000 0.975 164 Q CA 1.153 57.026 55.803 0.117 0.000 0.836 164 Q CB -0.133 28.681 28.738 0.127 0.000 0.896 164 Q HN 0.290 nan 8.270 nan 0.000 0.428 165 Y N 1.252 121.581 120.300 0.049 0.000 2.151 165 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 165 Y C 2.400 178.435 175.900 0.225 0.000 1.166 165 Y CA 1.790 59.957 58.100 0.112 0.000 1.163 165 Y CB -0.376 38.180 38.460 0.160 0.000 0.974 165 Y HN 0.151 nan 8.280 nan 0.000 0.511 166 K N 0.154 120.806 120.400 0.421 0.000 2.057 166 K HA -0.188 4.133 4.320 0.001 0.000 0.207 166 K C 2.379 179.056 176.600 0.129 0.000 1.049 166 K CA 1.710 58.156 56.287 0.264 0.000 0.931 166 K CB -0.278 32.291 32.500 0.114 0.000 0.714 166 K HN 0.404 nan 8.250 nan 0.000 0.440 167 S N 0.419 116.176 115.700 0.096 0.000 2.402 167 S HA -0.127 4.344 4.470 0.001 0.000 0.229 167 S C 1.421 176.045 174.600 0.041 0.000 1.021 167 S CA 1.185 59.415 58.200 0.049 0.000 0.974 167 S CB -0.203 63.016 63.200 0.033 0.000 0.800 167 S HN 0.418 nan 8.310 nan 0.000 0.484 168 E N 0.932 121.159 120.200 0.044 0.000 2.502 168 E HA 0.263 4.613 4.350 0.001 0.000 0.194 168 E C 1.130 177.754 176.600 0.040 0.000 1.062 168 E CA 0.134 56.542 56.400 0.013 0.000 0.867 168 E CB -0.366 29.303 29.700 -0.053 0.000 0.888 168 E HN 0.715 nan 8.360 nan 0.000 0.510 169 G N 2.422 111.274 108.800 0.087 0.000 2.249 169 G HA2 -0.291 3.670 3.960 0.001 0.000 0.273 169 G HA3 -0.291 3.670 3.960 0.001 0.000 0.273 169 G C 0.001 174.992 174.900 0.151 0.000 1.036 169 G CA 0.049 45.216 45.100 0.112 0.000 0.824 169 G HN 0.019 nan 8.290 nan 0.000 0.504 170 K N 0.213 120.719 120.400 0.177 0.000 2.382 170 K HA 0.067 4.387 4.320 0.001 0.000 0.275 170 K C 0.470 177.251 176.600 0.302 0.000 1.009 170 K CA -0.311 56.071 56.287 0.158 0.000 0.970 170 K CB 0.610 33.091 32.500 -0.032 0.000 0.934 170 K HN 0.480 nan 8.250 nan 0.000 0.479 171 N N 2.521 121.392 118.700 0.285 0.000 2.719 171 N HA 0.078 4.819 4.740 0.001 0.000 0.243 171 N C -1.019 174.643 175.510 0.254 0.000 1.104 171 N CA -0.364 52.851 53.050 0.275 0.000 0.981 171 N CB 0.509 39.113 38.487 0.194 0.000 1.290 171 N HN 0.101 nan 8.380 nan 0.000 0.513 172 V N 4.348 124.337 119.914 0.125 0.000 2.389 172 V HA 0.028 4.149 4.120 0.001 0.000 0.264 172 V C 1.457 177.545 176.094 -0.010 0.000 1.049 172 V CA -0.330 61.913 62.300 -0.095 0.000 0.932 172 V CB 1.133 32.550 31.823 -0.676 0.000 1.011 172 V HN 0.484 nan 8.190 nan 0.000 0.475 173 V N 3.754 123.651 119.914 -0.028 0.000 2.427 173 V HA -0.026 4.095 4.120 0.001 0.000 0.248 173 V C 0.921 176.907 176.094 -0.180 0.000 1.051 173 V CA 1.626 63.881 62.300 -0.074 0.000 1.048 173 V CB -0.221 31.534 31.823 -0.113 0.000 0.666 173 V HN 0.994 nan 8.190 nan 0.000 0.456 174 S N -1.431 114.120 115.700 -0.248 0.000 2.558 174 S HA 0.773 5.244 4.470 0.001 0.000 0.277 174 S C -0.976 173.478 174.600 -0.243 0.000 1.143 174 S CA -0.144 57.793 58.200 -0.439 0.000 0.865 174 S CB 1.904 64.572 63.200 -0.886 0.000 1.102 174 S HN 0.749 nan 8.310 nan 0.000 0.454 175 A N 1.823 124.576 122.820 -0.111 0.000 2.375 175 A HA 0.738 5.059 4.320 0.001 0.000 0.291 175 A C -1.084 176.605 177.584 0.174 0.000 1.160 175 A CA -0.577 51.346 52.037 -0.190 0.000 0.747 175 A CB 0.948 19.477 19.000 -0.785 0.000 1.170 175 A HN 1.137 nan 8.150 nan 0.000 0.458 176 L N 1.727 123.015 121.223 0.109 0.000 2.292 176 L HA 0.679 5.020 4.340 0.001 0.000 0.284 176 L C -0.040 176.889 176.870 0.097 0.000 1.065 176 L CA -0.009 54.840 54.840 0.015 0.000 0.806 176 L CB 1.560 43.410 42.059 -0.349 0.000 1.175 176 L HN 0.753 nan 8.230 nan 0.000 0.431 177 Q N 4.254 124.128 119.800 0.123 0.000 2.316 177 Q HA 0.614 4.955 4.340 0.001 0.000 0.264 177 Q C -1.913 174.168 176.000 0.135 0.000 0.987 177 Q CA -0.176 55.751 55.803 0.206 0.000 0.852 177 Q CB 1.446 30.344 28.738 0.266 0.000 1.287 177 Q HN 0.716 nan 8.270 nan 0.000 0.448 178 L N 3.692 125.012 121.223 0.161 0.000 2.316 178 L HA 0.553 4.894 4.340 0.001 0.000 0.280 178 L C -0.995 175.933 176.870 0.097 0.000 1.006 178 L CA -0.671 54.231 54.840 0.105 0.000 0.836 178 L CB 1.579 43.700 42.059 0.102 0.000 1.221 178 L HN 0.619 nan 8.230 nan 0.000 0.418 179 D N 6.499 126.946 120.400 0.079 0.000 2.375 179 D HA 0.458 5.098 4.640 0.001 0.000 0.241 179 D C -0.595 175.761 176.300 0.095 0.000 1.361 179 D CA -0.241 53.816 54.000 0.095 0.000 0.995 179 D CB 0.970 41.906 40.800 0.226 0.000 1.312 179 D HN 0.450 nan 8.370 nan 0.000 0.576 180 M N 1.978 121.545 119.600 -0.055 0.000 4.033 180 M HA -0.165 4.316 4.480 0.001 0.000 0.157 180 M C 0.120 176.154 176.300 -0.443 0.000 1.530 180 M CA 0.784 55.979 55.300 -0.175 0.000 1.093 180 M CB -1.375 31.153 32.600 -0.120 0.000 1.345 180 M HN 0.479 nan 8.290 nan 0.000 0.208 181 T N -3.149 111.127 114.554 -0.464 0.000 3.043 181 T HA 0.305 4.656 4.350 0.001 0.000 0.272 181 T C 0.553 174.994 174.700 -0.431 0.000 0.990 181 T CA 0.317 61.890 62.100 -0.879 0.000 0.897 181 T CB 0.183 68.680 68.868 -0.618 0.000 1.111 181 T HN 0.616 nan 8.240 nan 0.000 0.529 182 N N 0.492 119.135 118.700 -0.095 0.000 2.305 182 N HA 0.242 4.983 4.740 0.001 0.000 0.248 182 N C -1.530 174.092 175.510 0.187 0.000 1.290 182 N CA -0.600 52.520 53.050 0.117 0.000 0.873 182 N CB 0.617 39.136 38.487 0.055 0.000 1.261 182 N HN 0.567 nan 8.380 nan 0.000 0.504 183 Y N 0.615 120.930 120.300 0.024 0.000 2.329 183 Y HA 0.376 4.927 4.550 0.002 0.000 0.328 183 Y C -0.578 175.176 175.900 -0.243 0.000 0.992 183 Y CA -1.007 57.031 58.100 -0.104 0.000 1.151 183 Y CB 0.988 39.391 38.460 -0.096 0.000 1.150 183 Y HN -0.196 nan 8.280 nan 0.000 0.450 184 K N 4.692 124.585 120.400 -0.845 0.000 2.142 184 K HA 0.261 4.581 4.320 0.001 0.000 0.250 184 K C 0.867 177.081 176.600 -0.644 0.000 1.148 184 K CA 0.258 56.004 56.287 -0.901 0.000 1.040 184 K CB -0.099 31.814 32.500 -0.979 0.000 1.569 184 K HN 1.058 nan 8.250 nan 0.000 0.361 185 G N 1.047 109.624 108.800 -0.372 0.000 2.650 185 G HA2 -0.052 3.909 3.960 0.001 0.000 0.214 185 G HA3 -0.052 3.909 3.960 0.001 0.000 0.214 185 G C 0.067 174.919 174.900 -0.080 0.000 1.136 185 G CA 0.113 45.116 45.100 -0.162 0.000 0.789 185 G HN 0.494 nan 8.290 nan 0.000 0.536 186 S N -1.964 113.692 115.700 -0.075 0.000 2.704 186 S HA 0.618 5.089 4.470 0.001 0.000 0.296 186 S C 1.205 175.782 174.600 -0.038 0.000 1.138 186 S CA -0.076 58.112 58.200 -0.021 0.000 0.875 186 S CB 1.572 64.797 63.200 0.042 0.000 1.151 186 S HN 0.201 nan 8.310 nan 0.000 0.500 187 A N 0.226 123.038 122.820 -0.014 0.000 1.902 187 A HA -0.033 4.288 4.320 0.001 0.000 0.217 187 A C 0.839 178.420 177.584 -0.004 0.000 1.181 187 A CA 1.370 53.397 52.037 -0.017 0.000 0.623 187 A CB -0.627 18.369 19.000 -0.007 0.000 0.818 187 A HN 0.729 nan 8.150 nan 0.000 0.443 188 Q N 0.457 120.268 119.800 0.018 0.000 2.421 188 Q HA 0.167 4.508 4.340 0.001 0.000 0.255 188 Q C 0.323 176.364 176.000 0.069 0.000 1.013 188 Q CA 0.347 56.169 55.803 0.031 0.000 0.895 188 Q CB 0.580 29.343 28.738 0.042 0.000 1.271 188 Q HN 0.425 nan 8.270 nan 0.000 0.460 189 D N 0.113 120.552 120.400 0.065 0.000 2.137 189 D HA -0.014 4.627 4.640 0.001 0.000 0.202 189 D C -0.152 176.173 176.300 0.041 0.000 0.970 189 D CA 0.990 55.057 54.000 0.112 0.000 0.837 189 D CB 0.517 41.321 40.800 0.006 0.000 0.981 189 D HN 0.177 nan 8.370 nan 0.000 0.475 190 V N 1.101 120.969 119.914 -0.076 0.000 2.709 190 V HA 0.330 4.451 4.120 0.001 0.000 0.308 190 V C -0.349 175.624 176.094 -0.202 0.000 1.062 190 V CA -0.773 61.380 62.300 -0.245 0.000 0.901 190 V CB 2.962 34.416 31.823 -0.614 0.000 1.003 190 V HN -0.253 nan 8.190 nan 0.000 0.425 191 V N 4.604 124.416 119.914 -0.170 0.000 2.443 191 V HA 0.487 4.608 4.120 0.001 0.000 0.293 191 V C -0.752 175.224 176.094 -0.197 0.000 1.021 191 V CA -0.500 61.734 62.300 -0.111 0.000 0.848 191 V CB 1.473 33.380 31.823 0.139 0.000 0.998 191 V HN 0.671 nan 8.190 nan 0.000 0.424 192 F N 4.845 124.710 119.950 -0.141 0.000 2.427 192 F HA 0.426 4.954 4.527 0.001 0.000 0.352 192 F C 0.588 176.404 175.800 0.027 0.000 1.100 192 F CA -0.527 57.416 58.000 -0.095 0.000 1.191 192 F CB 0.703 39.578 39.000 -0.207 0.000 1.128 192 F HN 0.215 nan 8.300 nan 0.000 0.533 193 I N 3.140 123.785 120.570 0.126 0.000 2.416 193 I HA 0.046 4.217 4.170 0.001 0.000 0.288 193 I C 1.291 177.447 176.117 0.066 0.000 1.051 193 I CA 0.137 61.446 61.300 0.014 0.000 1.375 193 I CB 0.963 38.832 38.000 -0.219 0.000 1.407 193 I HN 0.733 nan 8.210 nan 0.000 0.516 194 T N 0.293 114.899 114.554 0.086 0.000 3.040 194 T HA 0.087 4.438 4.350 0.001 0.000 0.250 194 T C 0.269 174.980 174.700 0.018 0.000 1.058 194 T CA -0.428 61.726 62.100 0.090 0.000 0.988 194 T CB -0.127 68.815 68.868 0.124 0.000 0.993 194 T HN 0.574 nan 8.240 nan 0.000 0.519 195 D N 0.336 120.735 120.400 -0.002 0.000 2.193 195 D HA 0.210 4.851 4.640 0.001 0.000 0.249 195 D C -0.303 176.018 176.300 0.036 0.000 1.034 195 D CA -1.124 52.853 54.000 -0.039 0.000 0.902 195 D CB 0.354 41.150 40.800 -0.006 0.000 1.182 195 D HN 0.232 nan 8.370 nan 0.000 0.436 196 Y N -1.353 118.742 120.300 -0.343 0.000 4.079 196 Y HA -0.265 4.285 4.550 0.001 0.000 0.223 196 Y C 0.480 176.132 175.900 -0.412 0.000 1.155 196 Y CA 1.199 58.885 58.100 -0.690 0.000 1.805 196 Y CB -2.157 36.104 38.460 -0.331 0.000 1.571 196 Y HN 0.808 nan 8.280 nan 0.000 0.654 197 T N -4.149 110.318 114.554 -0.145 0.000 2.841 197 T HA 0.442 4.792 4.350 0.001 0.000 0.296 197 T C -1.127 173.695 174.700 0.204 0.000 1.166 197 T CA -0.953 61.238 62.100 0.151 0.000 1.007 197 T CB 2.887 71.822 68.868 0.111 0.000 1.253 197 T HN 0.146 nan 8.240 nan 0.000 0.511 198 D N 0.591 121.154 120.400 0.271 0.000 2.280 198 D HA 0.258 4.899 4.640 0.001 0.000 0.236 198 D C 1.341 177.750 176.300 0.181 0.000 1.082 198 D CA -0.303 53.850 54.000 0.256 0.000 0.834 198 D CB 2.037 43.034 40.800 0.328 0.000 1.100 198 D HN 0.642 nan 8.370 nan 0.000 0.486 199 S N 3.106 118.880 115.700 0.124 0.000 2.406 199 S HA -0.157 4.314 4.470 0.001 0.000 0.228 199 S C 1.415 176.069 174.600 0.090 0.000 1.020 199 S CA 0.769 59.016 58.200 0.077 0.000 0.965 199 S CB -0.275 62.948 63.200 0.038 0.000 0.798 199 S HN 0.589 nan 8.310 nan 0.000 0.488 200 N N 0.511 119.284 118.700 0.122 0.000 2.084 200 N HA -0.046 4.695 4.740 0.001 0.000 0.190 200 N C 1.511 177.160 175.510 0.232 0.000 1.030 200 N CA 1.458 54.590 53.050 0.137 0.000 0.849 200 N CB -0.308 38.244 38.487 0.108 0.000 1.012 200 N HN 0.372 nan 8.380 nan 0.000 0.423 201 F N 2.029 122.026 119.950 0.079 0.000 2.146 201 F HA -0.091 4.436 4.527 0.001 0.000 0.298 201 F C 2.235 178.096 175.800 0.101 0.000 1.096 201 F CA 1.227 59.297 58.000 0.116 0.000 1.275 201 F CB -0.986 38.080 39.000 0.109 0.000 1.008 201 F HN -0.078 nan 8.300 nan 0.000 0.480 202 T N 0.764 115.291 114.554 -0.044 0.000 2.708 202 T HA -0.192 4.159 4.350 0.001 0.000 0.266 202 T C 1.908 176.428 174.700 -0.300 0.000 1.037 202 T CA 1.540 63.472 62.100 -0.280 0.000 1.146 202 T CB -0.235 68.555 68.868 -0.130 0.000 0.865 202 T HN 0.248 nan 8.240 nan 0.000 0.435 203 Q N -0.017 119.735 119.800 -0.079 0.000 2.124 203 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 203 Q C 2.033 178.015 176.000 -0.030 0.000 0.977 203 Q CA 1.252 57.019 55.803 -0.060 0.000 0.850 203 Q CB -0.521 28.226 28.738 0.015 0.000 0.901 203 Q HN 0.714 nan 8.270 nan 0.000 0.429 204 Y N 1.330 121.612 120.300 -0.031 0.000 2.181 204 Y HA -0.201 4.351 4.550 0.002 0.000 0.288 204 Y C 2.006 177.892 175.900 -0.024 0.000 1.146 204 Y CA 1.264 59.382 58.100 0.030 0.000 1.164 204 Y CB -0.387 38.172 38.460 0.166 0.000 0.982 204 Y HN 0.006 nan 8.280 nan 0.000 0.515 205 L N -0.143 120.959 121.223 -0.203 0.000 2.079 205 L HA -0.239 4.102 4.340 0.001 0.000 0.210 205 L C 2.678 179.277 176.870 -0.452 0.000 1.081 205 L CA 1.983 56.614 54.840 -0.349 0.000 0.752 205 L CB -1.249 40.622 42.059 -0.313 0.000 0.896 205 L HN 0.425 nan 8.230 nan 0.000 0.433 206 T N -3.147 111.035 114.554 -0.620 0.000 2.833 206 T HA -0.226 4.125 4.350 0.001 0.000 0.269 206 T C 1.755 176.261 174.700 -0.322 0.000 1.054 206 T CA 1.115 62.824 62.100 -0.652 0.000 1.135 206 T CB -0.235 68.282 68.868 -0.585 0.000 0.869 206 T HN 0.400 nan 8.240 nan 0.000 0.466 207 Q N 0.546 120.202 119.800 -0.240 0.000 2.119 207 Q HA 0.102 4.443 4.340 0.001 0.000 0.201 207 Q C 2.481 178.350 176.000 -0.218 0.000 0.972 207 Q CA 1.178 56.877 55.803 -0.173 0.000 0.847 207 Q CB -0.390 28.273 28.738 -0.125 0.000 0.903 207 Q HN 0.535 nan 8.270 nan 0.000 0.433 208 L N -0.107 120.944 121.223 -0.287 0.000 2.046 208 L HA -0.200 4.141 4.340 0.001 0.000 0.208 208 L C 2.491 179.336 176.870 -0.042 0.000 1.077 208 L CA 0.691 55.451 54.840 -0.133 0.000 0.747 208 L CB -0.452 41.542 42.059 -0.108 0.000 0.896 208 L HN 0.337 nan 8.230 nan 0.000 0.432 209 M N -0.260 119.283 119.600 -0.096 0.000 2.065 209 M HA -0.237 4.243 4.480 0.001 0.000 0.259 209 M C 1.980 178.293 176.300 0.022 0.000 1.071 209 M CA 1.829 57.109 55.300 -0.034 0.000 1.109 209 M CB -1.216 31.304 32.600 -0.134 0.000 1.313 209 M HN 0.217 nan 8.290 nan 0.000 0.408 210 D N -0.070 120.339 120.400 0.015 0.000 2.149 210 D HA -0.186 4.454 4.640 0.001 0.000 0.198 210 D C 2.002 178.265 176.300 -0.063 0.000 0.990 210 D CA 1.422 55.442 54.000 0.032 0.000 0.839 210 D CB -0.230 40.589 40.800 0.031 0.000 0.948 210 D HN 0.404 nan 8.370 nan 0.000 0.460 211 E N -0.694 119.397 120.200 -0.182 0.000 2.051 211 E HA -0.106 4.245 4.350 0.001 0.000 0.189 211 E C 1.360 177.770 176.600 -0.317 0.000 0.979 211 E CA 1.029 57.211 56.400 -0.362 0.000 0.803 211 E CB -0.127 29.140 29.700 -0.722 0.000 0.761 211 E HN 0.296 nan 8.360 nan 0.000 0.451 212 Y N -0.856 119.425 120.300 -0.031 0.000 2.507 212 Y HA 0.382 4.932 4.550 0.001 0.000 0.263 212 Y C 0.597 176.483 175.900 -0.024 0.000 1.093 212 Y CA 0.121 58.203 58.100 -0.031 0.000 1.285 212 Y CB 0.714 39.149 38.460 -0.042 0.000 1.115 212 Y HN -0.071 nan 8.280 nan 0.000 0.533 213 L N 2.074 123.364 121.223 0.113 0.000 2.960 213 L HA 0.278 4.619 4.340 0.001 0.000 0.274 213 L C -1.768 175.133 176.870 0.051 0.000 1.327 213 L CA -0.939 53.938 54.840 0.061 0.000 0.860 213 L CB 1.040 43.114 42.059 0.025 0.000 1.239 213 L HN -0.122 nan 8.230 nan 0.000 0.551 214 P HA -0.139 nan 4.420 nan 0.000 0.222 214 P C 1.342 178.661 177.300 0.031 0.000 1.147 214 P CA 1.065 64.187 63.100 0.036 0.000 0.790 214 P CB 0.316 32.026 31.700 0.015 0.000 0.780 215 S N -1.472 114.243 115.700 0.024 0.000 2.562 215 S HA 0.069 4.540 4.470 0.001 0.000 0.221 215 S C 0.943 175.551 174.600 0.013 0.000 0.975 215 S CA -0.217 57.991 58.200 0.014 0.000 0.918 215 S CB -0.928 62.278 63.200 0.011 0.000 0.772 215 S HN 0.019 nan 8.310 nan 0.000 0.531 216 L N 2.361 123.599 121.223 0.025 0.000 2.421 216 L HA 0.477 4.818 4.340 0.001 0.000 0.263 216 L C 0.598 177.493 176.870 0.041 0.000 1.122 216 L CA -0.609 54.245 54.840 0.024 0.000 0.804 216 L CB 1.317 43.379 42.059 0.005 0.000 1.150 216 L HN 0.259 nan 8.230 nan 0.000 0.457 217 T N -1.512 113.051 114.554 0.015 0.000 2.912 217 T HA 0.679 5.029 4.350 0.001 0.000 0.288 217 T C -0.853 173.861 174.700 0.023 0.000 1.030 217 T CA -0.636 61.435 62.100 -0.048 0.000 1.020 217 T CB 1.698 70.520 68.868 -0.076 0.000 1.056 217 T HN 0.485 nan 8.240 nan 0.000 0.480 218 Y N -1.134 119.157 120.300 -0.015 0.000 2.562 218 Y HA 0.878 5.429 4.550 0.001 0.000 0.345 218 Y C -0.091 175.778 175.900 -0.052 0.000 1.045 218 Y CA -1.275 56.787 58.100 -0.063 0.000 1.028 218 Y CB 1.202 39.648 38.460 -0.024 0.000 1.297 218 Y HN 1.036 nan 8.280 nan 0.000 0.463 219 G N 0.811 109.631 108.800 0.034 0.000 3.135 219 G HA2 0.748 4.709 3.960 0.001 0.000 0.278 219 G HA3 0.748 4.709 3.960 0.001 0.000 0.278 219 G C -2.220 172.513 174.900 -0.278 0.000 1.302 219 G CA -1.109 44.009 45.100 0.029 0.000 0.880 219 G HN 0.505 nan 8.290 nan 0.000 0.574 220 F N -0.792 119.307 119.950 0.247 0.000 2.601 220 F HA 0.678 5.206 4.527 0.002 0.000 0.309 220 F C -0.528 175.378 175.800 0.176 0.000 1.089 220 F CA -0.588 57.552 58.000 0.233 0.000 0.940 220 F CB 3.033 42.148 39.000 0.193 0.000 1.273 220 F HN 0.427 nan 8.300 nan 0.000 0.450 221 D N -0.616 119.975 120.400 0.318 0.000 2.713 221 D HA 0.444 5.084 4.640 0.001 0.000 0.306 221 D C -1.409 174.954 176.300 0.104 0.000 1.299 221 D CA -0.223 53.906 54.000 0.215 0.000 0.823 221 D CB 2.297 43.248 40.800 0.251 0.000 1.353 221 D HN 0.548 nan 8.370 nan 0.000 0.447 222 T N -1.984 112.577 114.554 0.012 0.000 2.912 222 T HA 0.433 4.784 4.350 0.001 0.000 0.288 222 T C 1.090 175.506 174.700 -0.473 0.000 1.030 222 T CA -0.520 61.499 62.100 -0.136 0.000 1.020 222 T CB 1.158 69.985 68.868 -0.067 0.000 1.056 222 T HN 0.436 nan 8.240 nan 0.000 0.480 223 c N 0.631 118.824 118.600 -0.678 0.000 2.475 223 c HA 0.454 5.025 4.570 0.001 0.000 0.279 223 c C 2.474 176.251 174.090 -0.521 0.000 1.322 223 c CA 1.039 56.618 56.329 -1.249 0.000 1.734 223 c CB -1.482 40.407 42.510 -1.036 0.000 2.005 223 c HN 1.325 nan 8.230 nan 0.000 0.495 224 G N -0.718 107.979 108.800 -0.171 0.000 2.175 224 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 224 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 224 G C -0.065 174.991 174.900 0.258 0.000 0.982 224 G CA 0.640 45.792 45.100 0.088 0.000 0.641 224 G HN 0.987 nan 8.290 nan 0.000 0.527 225 Y N -4.032 116.254 120.300 -0.024 0.000 2.779 225 Y HA 0.726 5.277 4.550 0.001 0.000 0.340 225 Y C -0.110 175.638 175.900 -0.253 0.000 1.252 225 Y CA -1.414 56.665 58.100 -0.036 0.000 1.072 225 Y CB 0.589 39.017 38.460 -0.053 0.000 1.343 225 Y HN 1.035 nan 8.280 nan 0.000 0.450 226 A N 0.885 123.399 122.820 -0.510 0.000 2.981 226 A HA 0.383 4.703 4.320 0.001 0.000 0.280 226 A C 0.893 178.082 177.584 -0.660 0.000 1.743 226 A CA 0.125 51.564 52.037 -0.997 0.000 1.430 226 A CB -1.743 16.709 19.000 -0.914 0.000 1.085 226 A HN 1.273 nan 8.150 nan 0.000 0.597 227 c N -0.137 117.970 118.600 -0.822 0.000 2.594 227 c HA 0.517 5.087 4.570 0.001 0.000 0.265 227 c C 1.036 174.952 174.090 -0.290 0.000 1.351 227 c CA 0.300 56.174 56.329 -0.759 0.000 1.744 227 c CB -1.506 40.366 42.510 -1.063 0.000 1.890 227 c HN 0.685 nan 8.230 nan 0.000 0.551 228 S N -0.684 114.862 115.700 -0.256 0.000 2.727 228 S HA 0.267 4.738 4.470 0.001 0.000 0.278 228 S C -0.450 174.018 174.600 -0.221 0.000 1.186 228 S CA -0.288 57.866 58.200 -0.075 0.000 0.836 228 S CB 0.721 64.041 63.200 0.200 0.000 1.186 228 S HN 0.342 nan 8.310 nan 0.000 0.499 229 D N 0.627 121.007 120.400 -0.034 0.000 2.310 229 D HA -0.073 4.568 4.640 0.001 0.000 0.212 229 D C 1.446 177.724 176.300 -0.037 0.000 0.965 229 D CA 1.501 55.395 54.000 -0.177 0.000 0.879 229 D CB -0.344 40.268 40.800 -0.312 0.000 0.921 229 D HN 0.783 nan 8.370 nan 0.000 0.510 230 H N 0.600 119.731 119.070 0.101 0.000 2.426 230 H HA 0.003 4.560 4.556 0.002 0.000 0.298 230 H C 2.033 177.486 175.328 0.207 0.000 1.107 230 H CA 1.462 57.645 56.048 0.226 0.000 1.298 230 H CB -0.276 29.579 29.762 0.155 0.000 1.377 230 H HN 0.076 nan 8.280 nan 0.000 0.519 231 A N 0.856 123.304 122.820 -0.621 0.000 1.972 231 A HA -0.166 4.155 4.320 0.001 0.000 0.219 231 A C 2.474 180.008 177.584 -0.082 0.000 1.169 231 A CA 1.456 53.290 52.037 -0.339 0.000 0.635 231 A CB -0.716 17.808 19.000 -0.794 0.000 0.810 231 A HN 0.499 nan 8.150 nan 0.000 0.446 232 S N -1.048 114.530 115.700 -0.203 0.000 2.356 232 S HA -0.202 4.269 4.470 0.001 0.000 0.223 232 S C 1.587 176.076 174.600 -0.185 0.000 1.032 232 S CA 1.439 59.478 58.200 -0.267 0.000 1.005 232 S CB -0.510 62.397 63.200 -0.488 0.000 0.867 232 S HN 0.813 nan 8.310 nan 0.000 0.449 233 W N 0.964 122.301 121.300 0.061 0.000 2.355 233 W HA -0.107 4.554 4.660 0.002 0.000 0.309 233 W C 2.530 179.197 176.519 0.248 0.000 1.206 233 W CA 1.269 58.726 57.345 0.188 0.000 1.284 233 W CB -0.756 28.812 29.460 0.180 0.000 1.145 233 W HN 0.457 nan 8.180 nan 0.000 0.502 234 H N 0.248 119.531 119.070 0.354 0.000 2.319 234 H HA -0.156 4.401 4.556 0.001 0.000 0.299 234 H C 1.698 177.123 175.328 0.163 0.000 1.092 234 H CA 2.457 58.664 56.048 0.266 0.000 1.302 234 H CB -0.533 29.395 29.762 0.278 0.000 1.373 234 H HN 0.150 nan 8.280 nan 0.000 0.497 235 N N -0.578 118.229 118.700 0.179 0.000 2.309 235 N HA -0.079 4.662 4.740 0.001 0.000 0.182 235 N C 1.485 176.975 175.510 -0.034 0.000 1.018 235 N CA 0.521 53.610 53.050 0.065 0.000 0.876 235 N CB -0.036 38.505 38.487 0.090 0.000 0.972 235 N HN 0.428 nan 8.380 nan 0.000 0.434 236 A N 0.276 123.089 122.820 -0.011 0.000 2.238 236 A HA 0.329 4.650 4.320 0.001 0.000 0.208 236 A C 1.490 178.923 177.584 -0.251 0.000 1.177 236 A CA 0.714 52.712 52.037 -0.064 0.000 0.804 236 A CB -0.246 18.788 19.000 0.057 0.000 0.823 236 A HN 0.335 nan 8.150 nan 0.000 0.482 237 G N -2.521 106.152 108.800 -0.212 0.000 2.141 237 G HA2 -0.244 3.716 3.960 0.001 0.000 0.231 237 G HA3 -0.244 3.716 3.960 0.001 0.000 0.231 237 G C -0.177 174.579 174.900 -0.240 0.000 0.984 237 G CA 0.211 45.141 45.100 -0.284 0.000 0.660 237 G HN 0.396 nan 8.290 nan 0.000 0.525 238 Y N 0.166 120.540 120.300 0.123 0.000 2.419 238 Y HA 0.577 5.127 4.550 0.001 0.000 0.328 238 Y C -2.010 173.996 175.900 0.176 0.000 1.162 238 Y CA -2.782 55.418 58.100 0.168 0.000 1.174 238 Y CB 1.229 39.862 38.460 0.289 0.000 1.228 238 Y HN -0.072 nan 8.280 nan 0.000 0.473 239 P HA 0.311 nan 4.420 nan 0.000 0.271 239 P C -1.123 176.421 177.300 0.407 0.000 1.226 239 P CA 0.059 63.333 63.100 0.291 0.000 0.765 239 P CB 0.689 32.462 31.700 0.122 0.000 0.835 240 A N 2.719 125.871 122.820 0.553 0.000 2.423 240 A HA 0.929 5.250 4.320 0.001 0.000 0.304 240 A C -1.116 176.718 177.584 0.416 0.000 1.104 240 A CA -0.570 51.799 52.037 0.553 0.000 0.757 240 A CB 1.793 21.109 19.000 0.526 0.000 1.313 240 A HN 0.529 nan 8.150 nan 0.000 0.423 241 A N 0.508 123.422 122.820 0.157 0.000 2.606 241 A HA 0.808 5.129 4.320 0.001 0.000 0.293 241 A C -1.054 176.461 177.584 -0.115 0.000 1.082 241 A CA -0.193 51.734 52.037 -0.183 0.000 0.685 241 A CB 1.344 19.839 19.000 -0.842 0.000 1.284 241 A HN 1.552 nan 8.150 nan 0.000 0.408 242 M N 2.640 122.168 119.600 -0.120 0.000 2.134 242 M HA 0.369 4.850 4.480 0.001 0.000 0.249 242 M C -2.937 173.347 176.300 -0.025 0.000 0.955 242 M CA -1.681 53.541 55.300 -0.130 0.000 1.037 242 M CB 2.305 34.653 32.600 -0.419 0.000 2.110 242 M HN 0.415 nan 8.290 nan 0.000 0.449 243 P HA 0.232 nan 4.420 nan 0.000 0.282 243 P C -1.468 175.921 177.300 0.148 0.000 1.274 243 P CA 0.072 63.083 63.100 -0.148 0.000 0.770 243 P CB 0.381 31.968 31.700 -0.188 0.000 0.867 244 F N 2.978 122.897 119.950 -0.050 0.000 2.575 244 F HA 0.255 4.783 4.527 0.002 0.000 0.330 244 F C 1.715 177.531 175.800 0.026 0.000 1.056 244 F CA -1.112 56.852 58.000 -0.059 0.000 0.964 244 F CB 1.809 40.803 39.000 -0.010 0.000 1.258 244 F HN 0.397 nan 8.300 nan 0.000 0.484 245 E N 0.755 120.465 120.200 -0.817 0.000 2.204 245 E HA 0.064 4.415 4.350 0.001 0.000 0.195 245 E C -0.085 176.510 176.600 -0.008 0.000 0.990 245 E CA 1.032 57.188 56.400 -0.406 0.000 0.821 245 E CB -0.056 29.363 29.700 -0.468 0.000 0.750 245 E HN 0.472 nan 8.360 nan 0.000 0.477 246 S N -1.152 114.478 115.700 -0.117 0.000 2.655 246 S HA 0.337 4.807 4.470 0.001 0.000 0.266 246 S C -0.904 173.862 174.600 0.277 0.000 1.149 246 S CA -1.294 56.965 58.200 0.099 0.000 0.818 246 S CB 1.236 64.484 63.200 0.080 0.000 1.130 246 S HN -0.057 nan 8.310 nan 0.000 0.476 247 K N 0.230 120.778 120.400 0.247 0.000 2.380 247 K HA 0.254 4.575 4.320 0.001 0.000 0.267 247 K C 0.621 177.481 176.600 0.433 0.000 0.990 247 K CA -0.211 56.266 56.287 0.316 0.000 0.946 247 K CB -0.102 32.525 32.500 0.211 0.000 0.937 247 K HN 0.654 nan 8.250 nan 0.000 0.491 248 F N 2.715 122.860 119.950 0.326 0.000 2.171 248 F HA -0.197 4.331 4.527 0.001 0.000 0.300 248 F C 1.852 177.813 175.800 0.268 0.000 1.090 248 F CA 1.626 59.866 58.000 0.400 0.000 1.293 248 F CB -0.046 39.112 39.000 0.263 0.000 1.013 248 F HN 0.620 nan 8.300 nan 0.000 0.486 249 N N -0.948 117.862 118.700 0.183 0.000 2.521 249 N HA -0.096 4.644 4.740 0.001 0.000 0.188 249 N C 0.132 175.583 175.510 -0.098 0.000 1.146 249 N CA 0.918 53.964 53.050 -0.006 0.000 0.893 249 N CB -0.470 38.055 38.487 0.063 0.000 0.975 249 N HN 0.251 nan 8.380 nan 0.000 0.451 250 D N -0.369 120.010 120.400 -0.035 0.000 2.469 250 D HA 0.038 4.678 4.640 0.001 0.000 0.215 250 D C 0.070 176.396 176.300 0.043 0.000 1.154 250 D CA -0.362 53.638 54.000 0.000 0.000 0.832 250 D CB -0.088 40.757 40.800 0.075 0.000 1.008 250 D HN 0.404 nan 8.370 nan 0.000 0.506 251 Y N 0.662 120.948 120.300 -0.024 0.000 2.330 251 Y HA 0.185 4.736 4.550 0.001 0.000 0.341 251 Y C 0.586 176.339 175.900 -0.245 0.000 1.278 251 Y CA -1.386 56.667 58.100 -0.078 0.000 1.453 251 Y CB -0.267 38.153 38.460 -0.068 0.000 1.342 251 Y HN -0.254 nan 8.280 nan 0.000 0.590 252 N N 3.381 121.965 118.700 -0.193 0.000 2.256 252 N HA -0.055 4.686 4.740 0.001 0.000 0.277 252 N C -1.841 173.443 175.510 -0.376 0.000 1.362 252 N CA -0.786 51.754 53.050 -0.849 0.000 0.861 252 N CB 0.497 38.633 38.487 -0.585 0.000 1.136 252 N HN 0.530 nan 8.380 nan 0.000 0.492 253 P HA -0.029 nan 4.420 nan 0.000 0.245 253 P C 0.045 177.251 177.300 -0.157 0.000 1.212 253 P CA 0.726 63.681 63.100 -0.243 0.000 0.774 253 P CB 0.308 31.886 31.700 -0.204 0.000 0.999 254 R N 0.134 120.529 120.500 -0.174 0.000 2.472 254 R HA 0.243 4.584 4.340 0.001 0.000 0.279 254 R C 1.182 177.436 176.300 -0.077 0.000 0.953 254 R CA -0.428 55.611 56.100 -0.102 0.000 1.088 254 R CB -0.006 30.240 30.300 -0.091 0.000 1.197 254 R HN 0.296 nan 8.270 nan 0.000 0.536 255 I N -1.339 119.167 120.570 -0.108 0.000 2.892 255 I HA -0.027 4.144 4.170 0.001 0.000 0.287 255 I C -0.076 175.999 176.117 -0.070 0.000 1.205 255 I CA 0.337 61.551 61.300 -0.143 0.000 1.409 255 I CB 0.097 37.911 38.000 -0.310 0.000 1.367 255 I HN 0.458 nan 8.210 nan 0.000 0.597 256 H N 0.292 119.382 119.070 0.032 0.000 2.899 256 H HA -0.163 4.394 4.556 0.002 0.000 0.282 256 H C -0.064 175.269 175.328 0.009 0.000 1.198 256 H CA 0.544 56.609 56.048 0.028 0.000 1.140 256 H CB -1.813 27.969 29.762 0.034 0.000 1.317 256 H HN 1.030 nan 8.280 nan 0.000 0.375 257 T N -5.539 109.078 114.554 0.105 0.000 2.865 257 T HA 0.293 4.644 4.350 0.001 0.000 0.294 257 T C 0.944 175.664 174.700 0.034 0.000 1.119 257 T CA -0.204 61.927 62.100 0.051 0.000 1.007 257 T CB 2.199 71.082 68.868 0.024 0.000 1.225 257 T HN 0.054 nan 8.240 nan 0.000 0.515 258 T N 0.025 114.589 114.554 0.017 0.000 2.977 258 T HA -0.068 4.283 4.350 0.001 0.000 0.271 258 T C 1.145 175.850 174.700 0.008 0.000 1.105 258 T CA 1.314 63.421 62.100 0.011 0.000 1.116 258 T CB -0.458 68.412 68.868 0.003 0.000 0.878 258 T HN 0.536 nan 8.240 nan 0.000 0.509 259 Q N 1.033 120.835 119.800 0.004 0.000 2.220 259 Q HA 0.160 4.501 4.340 0.001 0.000 0.205 259 Q C 0.010 176.005 176.000 -0.008 0.000 0.865 259 Q CA 0.003 55.804 55.803 -0.003 0.000 0.960 259 Q CB 0.182 28.915 28.738 -0.009 0.000 1.097 259 Q HN 0.452 nan 8.270 nan 0.000 0.493 260 D N 2.383 122.782 120.400 -0.002 0.000 2.545 260 D HA 0.011 4.652 4.640 0.001 0.000 0.227 260 D C -0.326 175.975 176.300 0.003 0.000 1.150 260 D CA 0.171 54.166 54.000 -0.008 0.000 1.046 260 D CB 0.058 40.861 40.800 0.004 0.000 1.098 260 D HN 0.080 nan 8.370 nan 0.000 0.502 261 T N -0.712 113.843 114.554 0.001 0.000 2.950 261 T HA 0.235 4.585 4.350 0.001 0.000 0.288 261 T C 1.161 175.869 174.700 0.014 0.000 1.035 261 T CA -0.968 61.136 62.100 0.007 0.000 1.028 261 T CB 1.421 70.292 68.868 0.005 0.000 1.109 261 T HN 0.056 nan 8.240 nan 0.000 0.514 262 L N 1.540 122.772 121.223 0.014 0.000 2.079 262 L HA 0.123 4.464 4.340 0.001 0.000 0.210 262 L C 2.660 179.547 176.870 0.029 0.000 1.081 262 L CA 2.390 57.244 54.840 0.023 0.000 0.752 262 L CB -1.451 40.620 42.059 0.019 0.000 0.896 262 L HN 0.933 nan 8.230 nan 0.000 0.433 263 A N -0.639 122.194 122.820 0.021 0.000 1.972 263 A HA -0.180 4.141 4.320 0.001 0.000 0.219 263 A C 1.941 179.546 177.584 0.035 0.000 1.169 263 A CA 1.741 53.792 52.037 0.023 0.000 0.635 263 A CB -0.656 18.352 19.000 0.014 0.000 0.810 263 A HN 0.613 nan 8.150 nan 0.000 0.446 264 N N -0.162 118.562 118.700 0.039 0.000 2.398 264 N HA -0.000 4.741 4.740 0.001 0.000 0.188 264 N C 1.051 176.636 175.510 0.126 0.000 1.122 264 N CA 0.910 53.996 53.050 0.060 0.000 0.866 264 N CB 0.074 38.574 38.487 0.021 0.000 0.970 264 N HN 0.685 nan 8.380 nan 0.000 0.462 265 S N -0.445 115.322 115.700 0.112 0.000 3.339 265 S HA 0.222 4.693 4.470 0.001 0.000 0.221 265 S C -0.166 174.491 174.600 0.095 0.000 1.059 265 S CA -0.530 57.773 58.200 0.171 0.000 1.365 265 S CB 0.465 63.737 63.200 0.120 0.000 1.065 265 S HN -0.030 nan 8.310 nan 0.000 0.618 266 D N 2.173 122.614 120.400 0.068 0.000 2.473 266 D HA 0.428 5.069 4.640 0.001 0.000 0.226 266 D C -1.915 174.410 176.300 0.041 0.000 1.089 266 D CA -2.555 51.466 54.000 0.035 0.000 0.883 266 D CB 1.373 42.196 40.800 0.038 0.000 1.029 266 D HN 0.083 nan 8.370 nan 0.000 0.517 267 P HA -0.066 nan 4.420 nan 0.000 0.237 267 P C 1.129 178.446 177.300 0.028 0.000 1.178 267 P CA 0.694 63.811 63.100 0.029 0.000 0.766 267 P CB -0.036 31.676 31.700 0.021 0.000 0.876 268 T N -4.638 109.933 114.554 0.028 0.000 3.067 268 T HA 0.170 4.520 4.350 0.001 0.000 0.261 268 T C 1.709 176.434 174.700 0.042 0.000 1.110 268 T CA 0.920 63.038 62.100 0.030 0.000 1.113 268 T CB -1.240 67.642 68.868 0.024 0.000 0.917 268 T HN 0.199 nan 8.240 nan 0.000 0.499 269 G N 1.276 110.109 108.800 0.055 0.000 2.166 269 G HA2 -0.361 3.600 3.960 0.001 0.000 0.260 269 G HA3 -0.361 3.600 3.960 0.001 0.000 0.260 269 G C 1.201 176.152 174.900 0.085 0.000 0.986 269 G CA 1.224 46.367 45.100 0.071 0.000 0.683 269 G HN 1.177 nan 8.290 nan 0.000 0.527 270 S N -0.989 114.761 115.700 0.083 0.000 2.382 270 S HA -0.145 4.326 4.470 0.001 0.000 0.228 270 S C 1.773 176.462 174.600 0.148 0.000 1.027 270 S CA 1.814 60.067 58.200 0.089 0.000 0.991 270 S CB -0.320 62.919 63.200 0.065 0.000 0.823 270 S HN 0.716 nan 8.310 nan 0.000 0.469 271 H N 2.202 121.306 119.070 0.057 0.000 2.333 271 H HA 0.307 4.863 4.556 0.001 0.000 0.302 271 H C 2.341 177.808 175.328 0.232 0.000 1.075 271 H CA 1.557 57.675 56.048 0.117 0.000 1.348 271 H CB -0.888 28.921 29.762 0.078 0.000 1.393 271 H HN 0.466 nan 8.280 nan 0.000 0.509 272 A N 0.777 123.705 122.820 0.180 0.000 1.978 272 A HA -0.202 4.119 4.320 0.001 0.000 0.220 272 A C 2.290 179.965 177.584 0.152 0.000 1.170 272 A CA 1.817 53.938 52.037 0.140 0.000 0.636 272 A CB -0.602 18.446 19.000 0.079 0.000 0.810 272 A HN 0.515 nan 8.150 nan 0.000 0.448 273 K N 0.140 120.601 120.400 0.102 0.000 2.103 273 K HA -0.205 4.116 4.320 0.001 0.000 0.207 273 K C 1.874 178.488 176.600 0.025 0.000 1.048 273 K CA 1.804 58.128 56.287 0.062 0.000 0.930 273 K CB -0.169 32.360 32.500 0.048 0.000 0.716 273 K HN 0.503 nan 8.250 nan 0.000 0.444 274 K N -0.253 120.133 120.400 -0.023 0.000 2.026 274 K HA -0.130 4.191 4.320 0.001 0.000 0.208 274 K C 1.970 178.406 176.600 -0.274 0.000 1.048 274 K CA 1.866 58.040 56.287 -0.188 0.000 0.929 274 K CB -0.271 32.016 32.500 -0.356 0.000 0.713 274 K HN 0.089 nan 8.250 nan 0.000 0.439 275 F N 1.324 121.188 119.950 -0.142 0.000 2.171 275 F HA -0.169 4.358 4.527 0.002 0.000 0.300 275 F C 2.553 178.326 175.800 -0.046 0.000 1.090 275 F CA 1.184 59.113 58.000 -0.118 0.000 1.293 275 F CB -0.855 38.056 39.000 -0.147 0.000 1.013 275 F HN 0.001 nan 8.300 nan 0.000 0.486 276 T N -0.658 113.975 114.554 0.131 0.000 2.777 276 T HA -0.199 4.152 4.350 0.001 0.000 0.266 276 T C 1.906 176.638 174.700 0.054 0.000 1.040 276 T CA 1.361 63.517 62.100 0.094 0.000 1.141 276 T CB -0.328 68.587 68.868 0.079 0.000 0.868 276 T HN 0.316 nan 8.240 nan 0.000 0.444 277 Q N 0.170 119.980 119.800 0.016 0.000 2.084 277 Q HA -0.052 4.289 4.340 0.001 0.000 0.202 277 Q C 2.357 178.353 176.000 -0.006 0.000 0.978 277 Q CA 1.036 56.837 55.803 -0.004 0.000 0.844 277 Q CB -0.351 28.375 28.738 -0.020 0.000 0.898 277 Q HN 0.313 nan 8.270 nan 0.000 0.426 278 L N 0.484 121.692 121.223 -0.026 0.000 2.017 278 L HA -0.065 4.275 4.340 0.001 0.000 0.208 278 L C 2.102 179.020 176.870 0.080 0.000 1.073 278 L CA 2.306 57.144 54.840 -0.003 0.000 0.745 278 L CB -1.044 40.967 42.059 -0.081 0.000 0.894 278 L HN 0.172 nan 8.230 nan 0.000 0.432 279 G N -0.470 108.390 108.800 0.099 0.000 2.442 279 G HA2 -0.290 3.670 3.960 0.001 0.000 0.219 279 G HA3 -0.290 3.670 3.960 0.001 0.000 0.219 279 G C 1.578 176.613 174.900 0.225 0.000 1.141 279 G CA 1.011 46.221 45.100 0.184 0.000 0.763 279 G HN 0.421 nan 8.290 nan 0.000 0.554 280 L N 1.305 122.601 121.223 0.121 0.000 2.027 280 L HA 0.223 4.564 4.340 0.001 0.000 0.206 280 L C 3.068 179.944 176.870 0.010 0.000 1.074 280 L CA 2.091 56.971 54.840 0.067 0.000 0.745 280 L CB -0.815 41.262 42.059 0.030 0.000 0.898 280 L HN 0.225 nan 8.230 nan 0.000 0.433 281 A N -1.102 121.704 122.820 -0.022 0.000 1.883 281 A HA -0.317 4.004 4.320 0.001 0.000 0.217 281 A C 2.327 179.937 177.584 0.043 0.000 1.186 281 A CA 1.996 53.966 52.037 -0.113 0.000 0.624 281 A CB -1.335 17.580 19.000 -0.141 0.000 0.822 281 A HN 0.674 nan 8.150 nan 0.000 0.444 282 Y N 0.733 121.058 120.300 0.042 0.000 2.097 282 Y HA -0.160 4.391 4.550 0.001 0.000 0.282 282 Y C 2.607 178.579 175.900 0.120 0.000 1.152 282 Y CA 1.604 59.792 58.100 0.147 0.000 1.136 282 Y CB -0.709 37.865 38.460 0.190 0.000 0.975 282 Y HN 0.299 nan 8.280 nan 0.000 0.498 283 A N 0.511 123.311 122.820 -0.033 0.000 1.902 283 A HA -0.160 4.160 4.320 0.001 0.000 0.217 283 A C 2.321 179.855 177.584 -0.084 0.000 1.181 283 A CA 2.071 54.024 52.037 -0.141 0.000 0.623 283 A CB -1.161 17.872 19.000 0.056 0.000 0.818 283 A HN 0.607 nan 8.150 nan 0.000 0.443 284 I N -0.699 119.790 120.570 -0.134 0.000 2.163 284 I HA -0.193 3.977 4.170 0.001 0.000 0.240 284 I C 2.598 178.709 176.117 -0.010 0.000 1.081 284 I CA 1.283 62.475 61.300 -0.179 0.000 1.353 284 I CB -0.353 37.445 38.000 -0.337 0.000 1.054 284 I HN 0.286 nan 8.210 nan 0.000 0.407 285 E N 0.476 120.668 120.200 -0.012 0.000 2.028 285 E HA -0.159 4.191 4.350 0.001 0.000 0.191 285 E C 2.280 178.904 176.600 0.039 0.000 0.988 285 E CA 1.272 57.713 56.400 0.069 0.000 0.799 285 E CB -0.183 29.635 29.700 0.196 0.000 0.755 285 E HN 0.378 nan 8.360 nan 0.000 0.447 286 M N -0.217 119.353 119.600 -0.049 0.000 2.229 286 M HA -0.024 4.457 4.480 0.001 0.000 0.264 286 M C 2.263 178.472 176.300 -0.151 0.000 1.063 286 M CA 1.136 56.338 55.300 -0.163 0.000 1.114 286 M CB -1.140 31.231 32.600 -0.380 0.000 1.387 286 M HN 0.084 nan 8.290 nan 0.000 0.420 287 G N -0.922 107.825 108.800 -0.089 0.000 2.484 287 G HA2 -0.087 3.874 3.960 0.001 0.000 0.218 287 G HA3 -0.087 3.874 3.960 0.001 0.000 0.218 287 G C 1.605 176.500 174.900 -0.008 0.000 1.130 287 G CA 0.696 45.783 45.100 -0.022 0.000 0.784 287 G HN 0.474 nan 8.290 nan 0.000 0.543 288 S N -0.043 115.686 115.700 0.048 0.000 2.503 288 S HA 0.502 4.973 4.470 0.001 0.000 0.215 288 S C 1.271 175.859 174.600 -0.020 0.000 1.003 288 S CA 0.146 58.362 58.200 0.026 0.000 0.910 288 S CB 0.378 63.628 63.200 0.083 0.000 0.790 288 S HN 0.576 nan 8.310 nan 0.000 0.514 289 A N 2.099 124.899 122.820 -0.034 0.000 2.304 289 A HA 0.645 4.966 4.320 0.001 0.000 0.271 289 A C 0.459 177.998 177.584 -0.074 0.000 1.091 289 A CA -0.292 51.717 52.037 -0.048 0.000 0.812 289 A CB 0.356 19.326 19.000 -0.051 0.000 1.056 289 A HN 0.335 nan 8.150 nan 0.000 0.489 290 T N -2.108 112.405 114.554 -0.068 0.000 2.883 290 T HA 0.766 5.117 4.350 0.001 0.000 0.301 290 T C 0.177 174.840 174.700 -0.062 0.000 1.158 290 T CA 0.153 62.208 62.100 -0.075 0.000 1.007 290 T CB 1.054 69.878 68.868 -0.072 0.000 1.186 290 T HN 2.673 nan 8.240 nan 0.000 0.499 291 G N 0.000 108.764 108.800 -0.059 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 291 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925