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 2anp_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 HEVGLRGSQD 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.180 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.224 0.000 1.302 2 P HA 0.549 nan 4.420 nan 0.000 0.277 2 P C -2.723 174.645 177.300 0.113 0.000 1.240 2 P CA -0.668 62.424 63.100 -0.013 0.000 0.798 2 P CB -0.219 31.460 31.700 -0.034 0.000 0.979 3 P HA 0.242 nan 4.420 nan 0.000 0.274 3 P C -0.090 177.294 177.300 0.141 0.000 1.231 3 P CA -0.204 62.966 63.100 0.117 0.000 0.790 3 P CB 0.866 32.603 31.700 0.062 0.000 0.951 4 I N 2.407 123.051 120.570 0.123 0.000 2.421 4 I HA 0.038 4.209 4.170 0.002 0.000 0.291 4 I C 1.340 177.501 176.117 0.074 0.000 1.089 4 I CA 0.380 61.747 61.300 0.111 0.000 1.354 4 I CB 0.227 38.235 38.000 0.014 0.000 1.413 4 I HN 0.498 nan 8.210 nan 0.000 0.513 5 T N 0.637 115.246 114.554 0.093 0.000 3.087 5 T HA 0.094 4.445 4.350 0.002 0.000 0.283 5 T C 0.840 175.573 174.700 0.054 0.000 0.956 5 T CA -0.331 61.804 62.100 0.058 0.000 0.894 5 T CB 0.319 69.211 68.868 0.039 0.000 1.160 5 T HN 0.422 nan 8.240 nan 0.000 0.532 6 Q N 1.283 121.130 119.800 0.078 0.000 2.242 6 Q HA 0.306 4.647 4.340 0.002 0.000 0.246 6 Q C 1.022 177.032 176.000 0.017 0.000 0.883 6 Q CA 0.002 55.811 55.803 0.009 0.000 0.984 6 Q CB 0.554 29.264 28.738 -0.047 0.000 1.096 6 Q HN 0.517 nan 8.270 nan 0.000 0.452 7 Q N 1.127 121.001 119.800 0.124 0.000 2.133 7 Q HA -0.201 4.140 4.340 0.002 0.000 0.208 7 Q C 2.057 178.073 176.000 0.026 0.000 0.991 7 Q CA 2.230 58.148 55.803 0.191 0.000 0.867 7 Q CB -0.487 28.331 28.738 0.133 0.000 0.911 7 Q HN 0.524 nan 8.270 nan 0.000 0.417 8 A N -0.174 122.625 122.820 -0.035 0.000 1.892 8 A HA -0.258 4.063 4.320 0.002 0.000 0.218 8 A C 2.275 179.741 177.584 -0.195 0.000 1.188 8 A CA 2.221 54.208 52.037 -0.083 0.000 0.631 8 A CB -1.071 17.886 19.000 -0.071 0.000 0.822 8 A HN 0.437 nan 8.150 nan 0.000 0.447 9 T N -0.607 113.753 114.554 -0.322 0.000 2.732 9 T HA -0.057 4.294 4.350 0.002 0.000 0.261 9 T C 1.934 176.202 174.700 -0.721 0.000 1.040 9 T CA 1.367 63.058 62.100 -0.682 0.000 1.145 9 T CB -0.533 67.847 68.868 -0.813 0.000 0.866 9 T HN 0.141 nan 8.240 nan 0.000 0.427 10 V N 2.679 122.283 119.914 -0.516 0.000 2.252 10 V HA -0.238 3.883 4.120 0.002 0.000 0.249 10 V C 3.049 178.944 176.094 -0.331 0.000 1.056 10 V CA 2.389 64.382 62.300 -0.513 0.000 1.022 10 V CB -1.585 29.710 31.823 -0.881 0.000 0.641 10 V HN 0.749 nan 8.190 nan 0.000 0.445 11 T N -1.326 113.111 114.554 -0.195 0.000 2.929 11 T HA -0.071 4.280 4.350 0.002 0.000 0.271 11 T C 1.741 176.424 174.700 -0.028 0.000 1.085 11 T CA 1.415 63.485 62.100 -0.050 0.000 1.125 11 T CB -0.317 68.572 68.868 0.035 0.000 0.874 11 T HN 0.500 nan 8.240 nan 0.000 0.494 12 A N 0.347 123.124 122.820 -0.071 0.000 1.935 12 A HA 0.214 4.536 4.320 0.002 0.000 0.214 12 A C 1.966 179.702 177.584 0.253 0.000 1.178 12 A CA 0.528 52.594 52.037 0.048 0.000 0.640 12 A CB -0.734 18.265 19.000 -0.001 0.000 0.825 12 A HN 0.648 nan 8.150 nan 0.000 0.447 13 W N -1.110 120.142 121.300 -0.081 0.000 2.812 13 W HA 0.248 4.908 4.660 0.001 0.000 0.263 13 W C 1.558 178.022 176.519 -0.092 0.000 1.284 13 W CA -0.452 56.839 57.345 -0.090 0.000 1.430 13 W CB -1.019 28.365 29.460 -0.127 0.000 1.088 13 W HN 0.246 nan 8.180 nan 0.000 0.623 14 L N 1.273 122.557 121.223 0.101 0.000 2.042 14 L HA -0.137 4.204 4.340 0.002 0.000 0.210 14 L C -0.524 176.369 176.870 0.039 0.000 1.076 14 L CA 2.162 57.020 54.840 0.030 0.000 0.749 14 L CB -1.917 40.126 42.059 -0.027 0.000 0.893 14 L HN -0.207 nan 8.230 nan 0.000 0.432 15 P HA -0.138 nan 4.420 nan 0.000 0.230 15 P C 1.209 178.527 177.300 0.030 0.000 1.158 15 P CA 0.977 64.100 63.100 0.038 0.000 0.769 15 P CB -0.014 31.711 31.700 0.042 0.000 0.807 16 Q N -1.035 118.785 119.800 0.033 0.000 2.435 16 Q HA 0.026 4.367 4.340 0.002 0.000 0.207 16 Q C 0.213 176.208 176.000 -0.009 0.000 0.956 16 Q CA 0.184 55.987 55.803 0.000 0.000 0.917 16 Q CB -0.051 28.667 28.738 -0.034 0.000 0.997 16 Q HN 0.104 nan 8.270 nan 0.000 0.497 17 V N 2.611 122.528 119.914 0.005 0.000 2.493 17 V HA -0.050 4.071 4.120 0.002 0.000 0.292 17 V C 0.019 176.118 176.094 0.009 0.000 1.016 17 V CA 0.310 62.613 62.300 0.005 0.000 1.097 17 V CB 0.538 32.371 31.823 0.015 0.000 0.947 17 V HN 0.113 nan 8.190 nan 0.000 0.479 18 D N 4.077 124.482 120.400 0.007 0.000 2.349 18 D HA 0.500 5.141 4.640 0.002 0.000 0.232 18 D C 0.729 177.043 176.300 0.023 0.000 1.071 18 D CA -0.093 53.915 54.000 0.013 0.000 0.832 18 D CB 2.071 42.874 40.800 0.006 0.000 1.086 18 D HN 0.503 nan 8.370 nan 0.000 0.504 19 A N 2.869 125.705 122.820 0.027 0.000 1.972 19 A HA -0.118 4.203 4.320 0.002 0.000 0.219 19 A C 2.105 179.710 177.584 0.035 0.000 1.169 19 A CA 1.236 53.294 52.037 0.035 0.000 0.635 19 A CB -0.079 18.942 19.000 0.035 0.000 0.810 19 A HN 0.531 nan 8.150 nan 0.000 0.446 20 S N -0.513 115.205 115.700 0.029 0.000 2.423 20 S HA -0.114 4.357 4.470 0.002 0.000 0.231 20 S C 2.095 176.717 174.600 0.038 0.000 1.014 20 S CA 1.020 59.238 58.200 0.030 0.000 0.965 20 S CB -0.191 63.023 63.200 0.024 0.000 0.785 20 S HN 0.602 nan 8.310 nan 0.000 0.495 21 Q N 0.705 120.528 119.800 0.037 0.000 2.083 21 Q HA 0.060 4.401 4.340 0.002 0.000 0.198 21 Q C 2.173 178.213 176.000 0.066 0.000 0.969 21 Q CA 0.881 56.712 55.803 0.047 0.000 0.838 21 Q CB -0.384 28.374 28.738 0.033 0.000 0.900 21 Q HN 0.543 nan 8.270 nan 0.000 0.436 22 I N 1.114 121.719 120.570 0.060 0.000 2.142 22 I HA -0.277 3.894 4.170 0.002 0.000 0.240 22 I C 2.523 178.682 176.117 0.069 0.000 1.078 22 I CA 1.845 63.186 61.300 0.069 0.000 1.343 22 I CB -0.678 37.358 38.000 0.060 0.000 1.046 22 I HN 0.272 nan 8.210 nan 0.000 0.405 23 T N -1.368 113.220 114.554 0.056 0.000 2.915 23 T HA -0.053 4.298 4.350 0.002 0.000 0.269 23 T C 1.951 176.683 174.700 0.052 0.000 1.071 23 T CA 0.991 63.120 62.100 0.048 0.000 1.132 23 T CB -0.996 67.895 68.868 0.038 0.000 0.878 23 T HN 0.446 nan 8.240 nan 0.000 0.479 24 G N 1.362 110.201 108.800 0.064 0.000 2.418 24 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 24 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 24 G C 1.689 176.656 174.900 0.112 0.000 1.158 24 G CA 1.294 46.440 45.100 0.077 0.000 0.771 24 G HN 0.525 nan 8.290 nan 0.000 0.545 25 T N 1.350 115.992 114.554 0.146 0.000 2.777 25 T HA -0.009 4.342 4.350 0.002 0.000 0.266 25 T C 2.404 177.177 174.700 0.121 0.000 1.040 25 T CA 0.887 63.120 62.100 0.221 0.000 1.141 25 T CB -0.138 68.879 68.868 0.248 0.000 0.868 25 T HN 0.240 nan 8.240 nan 0.000 0.444 26 I N 2.036 122.653 120.570 0.078 0.000 2.179 26 I HA -0.205 3.966 4.170 0.002 0.000 0.242 26 I C 2.833 178.949 176.117 -0.001 0.000 1.088 26 I CA 1.487 62.808 61.300 0.035 0.000 1.357 26 I CB -0.551 37.467 38.000 0.030 0.000 1.051 26 I HN 0.332 nan 8.210 nan 0.000 0.409 27 S N -0.187 115.513 115.700 0.001 0.000 2.399 27 S HA -0.137 4.334 4.470 0.002 0.000 0.231 27 S C 2.056 176.607 174.600 -0.082 0.000 1.022 27 S CA 1.419 59.602 58.200 -0.028 0.000 0.983 27 S CB -0.467 62.725 63.200 -0.013 0.000 0.803 27 S HN 0.325 nan 8.310 nan 0.000 0.480 28 S N 2.065 117.706 115.700 -0.099 0.000 2.368 28 S HA 0.178 4.649 4.470 0.002 0.000 0.224 28 S C 1.805 176.169 174.600 -0.392 0.000 1.029 28 S CA 1.137 59.182 58.200 -0.259 0.000 0.988 28 S CB -0.517 62.544 63.200 -0.232 0.000 0.838 28 S HN 0.442 nan 8.310 nan 0.000 0.462 29 L N 1.518 122.582 121.223 -0.265 0.000 2.093 29 L HA -0.124 4.217 4.340 0.002 0.000 0.208 29 L C 2.577 179.463 176.870 0.026 0.000 1.085 29 L CA 1.387 56.167 54.840 -0.100 0.000 0.755 29 L CB -0.662 41.364 42.059 -0.055 0.000 0.904 29 L HN 0.489 nan 8.230 nan 0.000 0.435 30 E N -0.098 120.083 120.200 -0.032 0.000 2.478 30 E HA -0.149 4.202 4.350 0.002 0.000 0.198 30 E C 1.896 178.471 176.600 -0.041 0.000 1.046 30 E CA 1.013 57.406 56.400 -0.012 0.000 0.870 30 E CB -0.153 29.536 29.700 -0.018 0.000 0.818 30 E HN 0.462 nan 8.360 nan 0.000 0.527 31 S N 0.032 115.654 115.700 -0.130 0.000 2.489 31 S HA -0.003 4.468 4.470 0.002 0.000 0.228 31 S C 0.367 174.820 174.600 -0.245 0.000 0.995 31 S CA -0.385 57.690 58.200 -0.209 0.000 0.934 31 S CB -0.497 62.518 63.200 -0.309 0.000 0.771 31 S HN 0.163 nan 8.310 nan 0.000 0.522 32 F N 3.087 122.949 119.950 -0.148 0.000 2.484 32 F HA 0.277 4.805 4.527 0.002 0.000 0.360 32 F C 2.046 177.806 175.800 -0.068 0.000 1.101 32 F CA 0.012 57.944 58.000 -0.113 0.000 1.251 32 F CB 0.376 39.303 39.000 -0.122 0.000 1.132 32 F HN -0.003 nan 8.300 nan 0.000 0.570 33 T N 1.845 116.469 114.554 0.117 0.000 2.592 33 T HA -0.246 4.105 4.350 0.002 0.000 0.267 33 T C 0.280 175.023 174.700 0.071 0.000 1.060 33 T CA 2.194 64.331 62.100 0.062 0.000 1.167 33 T CB -0.533 68.365 68.868 0.049 0.000 0.863 33 T HN 0.764 nan 8.240 nan 0.000 0.431 34 N N -0.849 117.913 118.700 0.103 0.000 2.927 34 N HA 0.389 5.130 4.740 0.002 0.000 0.248 34 N C -1.145 174.420 175.510 0.092 0.000 1.443 34 N CA -1.065 52.036 53.050 0.086 0.000 0.870 34 N CB 1.092 39.610 38.487 0.052 0.000 1.444 34 N HN -0.043 nan 8.380 nan 0.000 0.519 35 R N -0.386 120.166 120.500 0.088 0.000 2.727 35 R HA 0.283 4.624 4.340 0.002 0.000 0.410 35 R C -0.809 175.567 176.300 0.126 0.000 1.101 35 R CA -0.536 55.582 56.100 0.029 0.000 1.045 35 R CB -0.112 30.160 30.300 -0.047 0.000 1.380 35 R HN 0.377 nan 8.270 nan 0.000 0.587 36 F N 1.727 121.683 119.950 0.010 0.000 2.506 36 F HA -0.104 4.424 4.527 0.002 0.000 0.351 36 F C 1.521 177.378 175.800 0.096 0.000 1.136 36 F CA -0.750 57.286 58.000 0.059 0.000 1.298 36 F CB 0.507 39.527 39.000 0.034 0.000 1.145 36 F HN 0.226 nan 8.300 nan 0.000 0.593 37 Y N 1.137 121.043 120.300 -0.656 0.000 2.403 37 Y HA -0.066 4.485 4.550 0.002 0.000 0.291 37 Y C 1.570 177.328 175.900 -0.236 0.000 1.143 37 Y CA 1.391 59.208 58.100 -0.472 0.000 1.257 37 Y CB -1.917 36.081 38.460 -0.770 0.000 0.984 37 Y HN 0.490 nan 8.280 nan 0.000 0.550 38 T N -2.464 111.697 114.554 -0.655 0.000 3.085 38 T HA 0.242 4.593 4.350 0.002 0.000 0.264 38 T C 0.575 175.227 174.700 -0.081 0.000 1.019 38 T CA 0.116 61.955 62.100 -0.435 0.000 0.910 38 T CB -0.777 67.749 68.868 -0.570 0.000 1.059 38 T HN 0.462 nan 8.240 nan 0.000 0.542 39 T N -1.442 113.134 114.554 0.037 0.000 2.927 39 T HA 0.395 4.746 4.350 0.002 0.000 0.281 39 T C 1.299 176.023 174.700 0.040 0.000 0.998 39 T CA -0.346 61.794 62.100 0.067 0.000 1.019 39 T CB 1.291 70.231 68.868 0.120 0.000 1.061 39 T HN -0.060 nan 8.240 nan 0.000 0.518 40 T N 1.551 116.130 114.554 0.042 0.000 2.708 40 T HA -0.131 4.220 4.350 0.002 0.000 0.266 40 T C 2.333 177.065 174.700 0.054 0.000 1.037 40 T CA 2.004 64.130 62.100 0.043 0.000 1.146 40 T CB -0.717 68.179 68.868 0.047 0.000 0.865 40 T HN 0.877 nan 8.240 nan 0.000 0.435 41 S N 1.185 116.929 115.700 0.073 0.000 2.402 41 S HA 0.005 4.476 4.470 0.002 0.000 0.229 41 S C 2.389 176.957 174.600 -0.052 0.000 1.021 41 S CA 1.092 59.349 58.200 0.095 0.000 0.974 41 S CB -1.020 62.283 63.200 0.172 0.000 0.800 41 S HN 0.520 nan 8.310 nan 0.000 0.484 42 G N 1.501 110.294 108.800 -0.013 0.000 2.422 42 G HA2 0.082 4.043 3.960 0.002 0.000 0.218 42 G HA3 0.082 4.043 3.960 0.002 0.000 0.218 42 G C 1.607 176.468 174.900 -0.065 0.000 1.146 42 G CA 0.750 45.825 45.100 -0.042 0.000 0.769 42 G HN 0.752 nan 8.290 nan 0.000 0.547 43 A N 0.352 123.158 122.820 -0.023 0.000 1.897 43 A HA 0.023 4.344 4.320 0.002 0.000 0.215 43 A C 2.311 179.878 177.584 -0.030 0.000 1.181 43 A CA 1.638 53.672 52.037 -0.004 0.000 0.620 43 A CB -0.330 18.683 19.000 0.021 0.000 0.821 43 A HN 0.425 nan 8.150 nan 0.000 0.443 44 Q N -0.438 119.343 119.800 -0.032 0.000 2.170 44 Q HA -0.076 4.265 4.340 0.002 0.000 0.203 44 Q C 2.314 178.234 176.000 -0.133 0.000 0.976 44 Q CA 1.173 56.984 55.803 0.013 0.000 0.858 44 Q CB -0.385 28.450 28.738 0.161 0.000 0.907 44 Q HN 0.680 nan 8.270 nan 0.000 0.433 45 A N 0.493 123.007 122.820 -0.509 0.000 1.933 45 A HA -0.205 4.116 4.320 0.002 0.000 0.218 45 A C 2.179 179.628 177.584 -0.225 0.000 1.175 45 A CA 1.701 53.270 52.037 -0.780 0.000 0.628 45 A CB -0.629 17.854 19.000 -0.862 0.000 0.814 45 A HN 0.311 nan 8.150 nan 0.000 0.444 46 S N -0.279 115.340 115.700 -0.135 0.000 2.355 46 S HA -0.172 4.299 4.470 0.002 0.000 0.222 46 S C 1.665 176.239 174.600 -0.044 0.000 1.031 46 S CA 1.594 59.751 58.200 -0.072 0.000 0.993 46 S CB -0.485 62.702 63.200 -0.022 0.000 0.859 46 S HN 0.564 nan 8.310 nan 0.000 0.453 47 D N -0.127 120.276 120.400 0.005 0.000 2.144 47 D HA -0.103 4.538 4.640 0.002 0.000 0.199 47 D C 1.360 177.695 176.300 0.058 0.000 0.984 47 D CA 0.888 54.906 54.000 0.030 0.000 0.834 47 D CB -0.426 40.411 40.800 0.063 0.000 0.955 47 D HN 0.650 nan 8.370 nan 0.000 0.465 48 W N 1.417 122.688 121.300 -0.048 0.000 2.379 48 W HA -0.072 4.589 4.660 0.001 0.000 0.307 48 W C 2.114 178.580 176.519 -0.089 0.000 1.200 48 W CA 1.010 58.360 57.345 0.008 0.000 1.297 48 W CB -0.325 29.233 29.460 0.163 0.000 1.140 48 W HN -0.144 nan 8.180 nan 0.000 0.507 49 I N 0.587 121.157 120.570 0.000 0.000 2.226 49 I HA -0.298 3.873 4.170 0.002 0.000 0.245 49 I C 2.605 178.363 176.117 -0.598 0.000 1.100 49 I CA 1.410 62.466 61.300 -0.406 0.000 1.374 49 I CB -1.050 36.661 38.000 -0.481 0.000 1.057 49 I HN 0.078 nan 8.210 nan 0.000 0.413 50 A N 0.187 122.799 122.820 -0.346 0.000 1.902 50 A HA -0.202 4.119 4.320 0.002 0.000 0.217 50 A C 2.488 179.989 177.584 -0.138 0.000 1.181 50 A CA 2.252 54.172 52.037 -0.195 0.000 0.623 50 A CB -0.737 18.209 19.000 -0.090 0.000 0.818 50 A HN 0.395 nan 8.150 nan 0.000 0.443 51 S N -0.235 115.351 115.700 -0.190 0.000 2.382 51 S HA -0.125 4.346 4.470 0.002 0.000 0.228 51 S C 1.890 176.353 174.600 -0.229 0.000 1.027 51 S CA 1.267 59.359 58.200 -0.181 0.000 0.991 51 S CB -0.262 62.819 63.200 -0.199 0.000 0.823 51 S HN 0.585 nan 8.310 nan 0.000 0.469 52 E N 0.222 120.179 120.200 -0.404 0.000 2.072 52 E HA -0.097 4.254 4.350 0.002 0.000 0.191 52 E C 1.736 178.338 176.600 0.004 0.000 0.985 52 E CA 0.850 57.047 56.400 -0.339 0.000 0.801 52 E CB -0.209 29.114 29.700 -0.628 0.000 0.750 52 E HN 0.606 nan 8.360 nan 0.000 0.452 53 W N 1.451 122.630 121.300 -0.201 0.000 2.402 53 W HA -0.095 4.566 4.660 0.002 0.000 0.286 53 W C 2.433 178.881 176.519 -0.117 0.000 1.221 53 W CA 0.602 57.859 57.345 -0.146 0.000 1.257 53 W CB -0.982 28.416 29.460 -0.103 0.000 1.120 53 W HN 0.190 nan 8.180 nan 0.000 0.551 54 Q N 0.763 120.635 119.800 0.119 0.000 2.084 54 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 54 Q C 2.215 178.220 176.000 0.008 0.000 0.978 54 Q CA 2.536 58.369 55.803 0.051 0.000 0.844 54 Q CB -0.772 27.979 28.738 0.021 0.000 0.898 54 Q HN 0.088 nan 8.270 nan 0.000 0.426 55 A N 0.028 122.838 122.820 -0.016 0.000 1.933 55 A HA -0.088 4.233 4.320 0.002 0.000 0.218 55 A C 2.089 179.650 177.584 -0.037 0.000 1.175 55 A CA 1.374 53.391 52.037 -0.034 0.000 0.628 55 A CB -0.634 18.332 19.000 -0.057 0.000 0.814 55 A HN 0.448 nan 8.150 nan 0.000 0.444 56 L N 0.147 121.347 121.223 -0.038 0.000 2.109 56 L HA -0.107 4.234 4.340 0.002 0.000 0.207 56 L C 2.834 179.654 176.870 -0.085 0.000 1.086 56 L CA 1.438 56.234 54.840 -0.073 0.000 0.760 56 L CB -0.389 41.605 42.059 -0.109 0.000 0.910 56 L HN 0.573 nan 8.230 nan 0.000 0.437 57 S N -0.089 115.572 115.700 -0.066 0.000 2.522 57 S HA 0.017 4.488 4.470 0.002 0.000 0.227 57 S C 2.060 176.642 174.600 -0.030 0.000 0.986 57 S CA 0.485 58.651 58.200 -0.057 0.000 0.929 57 S CB -0.092 63.090 63.200 -0.030 0.000 0.769 57 S HN 0.288 nan 8.310 nan 0.000 0.529 58 A N 1.600 124.405 122.820 -0.025 0.000 2.019 58 A HA 0.033 4.354 4.320 0.002 0.000 0.219 58 A C 2.135 179.704 177.584 -0.024 0.000 1.164 58 A CA 1.492 53.518 52.037 -0.018 0.000 0.644 58 A CB -0.970 18.020 19.000 -0.017 0.000 0.805 58 A HN 0.589 nan 8.150 nan 0.000 0.449 59 S N -0.836 114.842 115.700 -0.036 0.000 2.743 59 S HA 0.452 4.923 4.470 0.002 0.000 0.230 59 S C -0.055 174.522 174.600 -0.038 0.000 0.950 59 S CA -0.259 57.917 58.200 -0.040 0.000 0.976 59 S CB -0.765 62.403 63.200 -0.054 0.000 0.779 59 S HN 0.338 nan 8.310 nan 0.000 0.487 60 L N 1.668 122.873 121.223 -0.029 0.000 2.464 60 L HA 0.508 4.849 4.340 0.002 0.000 0.266 60 L C -2.755 174.107 176.870 -0.014 0.000 0.965 60 L CA -2.060 52.767 54.840 -0.022 0.000 0.833 60 L CB 2.508 44.555 42.059 -0.021 0.000 1.296 60 L HN 0.025 nan 8.230 nan 0.000 0.405 61 P HA 0.346 nan 4.420 nan 0.000 0.284 61 P C -0.461 176.829 177.300 -0.017 0.000 1.253 61 P CA -0.170 62.920 63.100 -0.017 0.000 0.800 61 P CB 0.554 32.239 31.700 -0.025 0.000 0.961 62 N N -1.457 117.238 118.700 -0.009 0.000 2.850 62 N HA -0.166 4.575 4.740 0.002 0.000 0.249 62 N C -0.301 175.223 175.510 0.024 0.000 1.060 62 N CA 1.216 54.264 53.050 -0.003 0.000 0.825 62 N CB -1.755 36.712 38.487 -0.033 0.000 1.132 62 N HN 0.558 nan 8.380 nan 0.000 0.564 63 A N 0.092 122.930 122.820 0.031 0.000 2.312 63 A HA 0.734 5.055 4.320 0.002 0.000 0.326 63 A C 0.207 177.832 177.584 0.068 0.000 1.172 63 A CA -0.080 51.991 52.037 0.057 0.000 0.821 63 A CB 1.672 20.691 19.000 0.032 0.000 1.166 63 A HN 0.216 nan 8.150 nan 0.000 0.493 64 S N 1.080 116.843 115.700 0.104 0.000 2.546 64 S HA 0.576 5.047 4.470 0.002 0.000 0.272 64 S C -1.421 173.263 174.600 0.141 0.000 1.140 64 S CA -0.399 57.865 58.200 0.106 0.000 0.920 64 S CB 1.330 64.594 63.200 0.107 0.000 1.083 64 S HN 0.873 nan 8.310 nan 0.000 0.476 65 V N 5.083 125.075 119.914 0.129 0.000 2.417 65 V HA 0.596 4.717 4.120 0.002 0.000 0.291 65 V C -0.363 175.810 176.094 0.131 0.000 1.024 65 V CA -0.495 61.905 62.300 0.167 0.000 0.861 65 V CB 1.458 33.382 31.823 0.168 0.000 0.985 65 V HN 0.863 nan 8.190 nan 0.000 0.436 66 K N 3.467 123.956 120.400 0.149 0.000 2.435 66 K HA 0.657 4.978 4.320 0.002 0.000 0.251 66 K C -1.117 175.539 176.600 0.093 0.000 0.954 66 K CA -0.793 55.556 56.287 0.104 0.000 0.820 66 K CB 2.667 35.228 32.500 0.102 0.000 1.292 66 K HN 0.578 nan 8.250 nan 0.000 0.436 67 Q N 1.435 121.266 119.800 0.052 0.000 2.341 67 Q HA 0.355 4.696 4.340 0.002 0.000 0.268 67 Q C -1.132 174.869 176.000 0.002 0.000 1.013 67 Q CA -0.798 55.024 55.803 0.033 0.000 0.798 67 Q CB 2.116 30.862 28.738 0.014 0.000 1.253 67 Q HN 0.259 nan 8.270 nan 0.000 0.457 68 V N 2.321 122.227 119.914 -0.013 0.000 2.432 68 V HA 0.235 4.356 4.120 0.002 0.000 0.275 68 V C 0.144 176.059 176.094 -0.298 0.000 1.043 68 V CA -0.343 61.885 62.300 -0.121 0.000 0.925 68 V CB 1.500 33.262 31.823 -0.102 0.000 0.985 68 V HN 0.730 nan 8.190 nan 0.000 0.466 69 S N 3.401 118.929 115.700 -0.288 0.000 2.584 69 S HA 0.528 4.999 4.470 0.002 0.000 0.273 69 S C -0.503 173.780 174.600 -0.528 0.000 1.311 69 S CA -0.346 57.669 58.200 -0.308 0.000 1.034 69 S CB 0.426 63.526 63.200 -0.167 0.000 0.939 69 S HN 0.827 nan 8.310 nan 0.000 0.513 70 H N -0.333 118.595 119.070 -0.236 0.000 2.747 70 H HA 0.452 5.009 4.556 0.002 0.000 0.371 70 H C -0.513 174.553 175.328 -0.436 0.000 1.161 70 H CA -0.636 55.202 56.048 -0.349 0.000 1.167 70 H CB 1.322 30.751 29.762 -0.554 0.000 1.732 70 H HN 0.455 nan 8.280 nan 0.000 0.544 71 S N 0.722 116.325 115.700 -0.162 0.000 2.545 71 S HA 0.420 4.891 4.470 0.002 0.000 0.275 71 S C 1.189 175.717 174.600 -0.120 0.000 1.299 71 S CA 0.417 58.543 58.200 -0.125 0.000 1.048 71 S CB 0.970 64.148 63.200 -0.036 0.000 0.938 71 S HN 1.029 nan 8.310 nan 0.000 0.496 72 G N 1.610 110.375 108.800 -0.059 0.000 2.284 72 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 72 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 72 G C -0.312 174.695 174.900 0.178 0.000 1.009 72 G CA 0.283 45.443 45.100 0.100 0.000 0.625 72 G HN 0.963 nan 8.290 nan 0.000 0.501 73 Y N -1.865 118.448 120.300 0.023 0.000 2.625 73 Y HA 0.783 5.334 4.550 0.002 0.000 0.338 73 Y C 0.334 176.232 175.900 -0.004 0.000 1.123 73 Y CA -1.165 56.904 58.100 -0.052 0.000 1.046 73 Y CB 0.229 38.633 38.460 -0.093 0.000 1.299 73 Y HN -0.167 nan 8.280 nan 0.000 0.464 74 N N -0.166 118.591 118.700 0.095 0.000 2.422 74 N HA -0.036 4.705 4.740 0.002 0.000 0.181 74 N C -0.226 175.347 175.510 0.106 0.000 1.080 74 N CA 0.299 53.377 53.050 0.047 0.000 0.893 74 N CB 0.267 38.768 38.487 0.024 0.000 0.973 74 N HN 0.780 nan 8.380 nan 0.000 0.456 75 Q N 1.638 121.587 119.800 0.249 0.000 2.286 75 Q HA 0.077 4.418 4.340 0.002 0.000 0.267 75 Q C -0.780 175.404 176.000 0.308 0.000 1.028 75 Q CA 0.280 56.231 55.803 0.246 0.000 0.901 75 Q CB 0.451 29.340 28.738 0.252 0.000 1.183 75 Q HN 0.015 nan 8.270 nan 0.000 0.392 76 K N 1.911 122.424 120.400 0.188 0.000 2.110 76 K HA 0.360 4.681 4.320 0.002 0.000 0.263 76 K C -0.557 176.175 176.600 0.220 0.000 0.975 76 K CA -0.597 55.805 56.287 0.190 0.000 0.895 76 K CB 1.684 34.219 32.500 0.058 0.000 1.060 76 K HN 0.464 nan 8.250 nan 0.000 0.448 77 S N 0.979 116.871 115.700 0.321 0.000 2.584 77 S HA 0.246 4.717 4.470 0.002 0.000 0.273 77 S C -0.317 174.368 174.600 0.141 0.000 1.311 77 S CA -0.841 57.531 58.200 0.288 0.000 1.034 77 S CB 0.906 64.377 63.200 0.451 0.000 0.939 77 S HN 0.253 nan 8.310 nan 0.000 0.513 78 V N 3.260 123.221 119.914 0.077 0.000 2.435 78 V HA 0.539 4.660 4.120 0.002 0.000 0.290 78 V C -0.471 175.759 176.094 0.227 0.000 1.030 78 V CA -0.542 61.788 62.300 0.051 0.000 0.881 78 V CB 1.542 33.237 31.823 -0.213 0.000 0.983 78 V HN 0.635 nan 8.190 nan 0.000 0.445 79 V N 5.748 125.836 119.914 0.289 0.000 2.577 79 V HA 0.506 4.627 4.120 0.002 0.000 0.303 79 V C -0.356 175.971 176.094 0.388 0.000 1.042 79 V CA -0.426 62.089 62.300 0.359 0.000 0.872 79 V CB 1.844 33.825 31.823 0.263 0.000 0.998 79 V HN 0.909 nan 8.190 nan 0.000 0.423 80 M N 5.263 125.127 119.600 0.440 0.000 2.243 80 M HA 0.650 5.131 4.480 0.002 0.000 0.324 80 M C -0.287 176.247 176.300 0.391 0.000 1.031 80 M CA -0.140 55.370 55.300 0.349 0.000 0.949 80 M CB 1.804 34.523 32.600 0.197 0.000 1.615 80 M HN 0.870 nan 8.290 nan 0.000 0.430 81 T N 2.784 117.539 114.554 0.335 0.000 2.912 81 T HA 0.748 5.099 4.350 0.002 0.000 0.288 81 T C -0.486 174.380 174.700 0.277 0.000 1.030 81 T CA -0.770 61.563 62.100 0.389 0.000 1.020 81 T CB 1.552 70.714 68.868 0.490 0.000 1.056 81 T HN 0.664 nan 8.240 nan 0.000 0.480 82 I N 2.771 123.470 120.570 0.215 0.000 2.503 82 I HA 0.257 4.428 4.170 0.002 0.000 0.282 82 I C 0.467 176.538 176.117 -0.077 0.000 1.059 82 I CA -0.904 60.447 61.300 0.085 0.000 1.081 82 I CB 2.057 40.129 38.000 0.120 0.000 1.210 82 I HN 0.919 nan 8.210 nan 0.000 0.450 83 T N 2.220 116.712 114.554 -0.104 0.000 2.901 83 T HA 0.390 4.741 4.350 0.002 0.000 0.301 83 T C 0.706 175.256 174.700 -0.250 0.000 1.012 83 T CA -0.570 61.385 62.100 -0.243 0.000 1.135 83 T CB 1.319 70.106 68.868 -0.135 0.000 0.936 83 T HN 0.639 nan 8.240 nan 0.000 0.539 84 G N 1.081 109.678 108.800 -0.338 0.000 2.569 84 G HA2 0.371 4.332 3.960 0.002 0.000 0.249 84 G HA3 0.371 4.332 3.960 0.002 0.000 0.249 84 G C 0.967 175.745 174.900 -0.204 0.000 1.216 84 G CA -0.303 44.631 45.100 -0.276 0.000 0.845 84 G HN 0.987 nan 8.290 nan 0.000 0.568 85 S N -0.702 114.890 115.700 -0.179 0.000 2.478 85 S HA 0.067 4.538 4.470 0.002 0.000 0.222 85 S C 1.350 175.882 174.600 -0.114 0.000 1.008 85 S CA 0.872 58.991 58.200 -0.135 0.000 0.928 85 S CB 0.189 63.312 63.200 -0.127 0.000 0.781 85 S HN 0.690 nan 8.310 nan 0.000 0.518 86 E N 0.836 120.962 120.200 -0.123 0.000 2.367 86 E HA 0.405 4.756 4.350 0.002 0.000 0.204 86 E C 0.299 176.837 176.600 -0.104 0.000 0.840 86 E CA 0.469 56.809 56.400 -0.099 0.000 1.051 86 E CB 0.709 30.357 29.700 -0.087 0.000 1.051 86 E HN 0.462 nan 8.360 nan 0.000 0.509 87 A N 2.334 125.073 122.820 -0.135 0.000 3.159 87 A HA 0.267 4.588 4.320 0.002 0.000 0.330 87 A C -2.159 175.296 177.584 -0.216 0.000 1.032 87 A CA -1.061 50.892 52.037 -0.140 0.000 0.841 87 A CB 0.353 19.281 19.000 -0.120 0.000 1.093 87 A HN -0.059 nan 8.150 nan 0.000 0.478 88 P HA -0.079 nan 4.420 nan 0.000 0.230 88 P C 0.059 177.132 177.300 -0.379 0.000 1.158 88 P CA 0.950 63.844 63.100 -0.343 0.000 0.769 88 P CB 0.409 31.977 31.700 -0.221 0.000 0.807 89 D N -0.003 120.288 120.400 -0.182 0.000 2.355 89 D HA 0.022 4.663 4.640 0.002 0.000 0.218 89 D C 0.407 176.703 176.300 -0.006 0.000 1.004 89 D CA 0.623 54.606 54.000 -0.028 0.000 0.880 89 D CB 0.019 40.832 40.800 0.021 0.000 0.911 89 D HN 0.353 nan 8.370 nan 0.000 0.528 90 E N -0.067 120.030 120.200 -0.171 0.000 2.134 90 E HA 0.265 4.616 4.350 0.002 0.000 0.278 90 E C -0.779 175.684 176.600 -0.228 0.000 0.959 90 E CA -0.551 55.791 56.400 -0.097 0.000 0.783 90 E CB 1.062 30.700 29.700 -0.103 0.000 1.095 90 E HN 0.009 nan 8.360 nan 0.000 0.399 91 W N 4.355 125.608 121.300 -0.078 0.000 2.606 91 W HA 0.469 5.130 4.660 0.002 0.000 0.332 91 W C -0.189 176.231 176.519 -0.166 0.000 1.052 91 W CA -0.709 56.578 57.345 -0.096 0.000 1.223 91 W CB 0.895 30.337 29.460 -0.031 0.000 1.383 91 W HN 0.376 nan 8.180 nan 0.000 0.524 92 I N 0.789 121.382 120.570 0.039 0.000 2.474 92 I HA 0.831 5.002 4.170 0.002 0.000 0.294 92 I C -1.018 175.046 176.117 -0.089 0.000 1.005 92 I CA -1.163 60.083 61.300 -0.090 0.000 1.113 92 I CB 1.461 39.326 38.000 -0.224 0.000 1.289 92 I HN 0.050 nan 8.210 nan 0.000 0.436 93 V N 6.739 126.575 119.914 -0.130 0.000 2.715 93 V HA 0.606 4.727 4.120 0.002 0.000 0.310 93 V C -0.363 175.718 176.094 -0.022 0.000 1.054 93 V CA -0.691 61.487 62.300 -0.204 0.000 0.928 93 V CB 2.265 33.743 31.823 -0.576 0.000 1.007 93 V HN 0.771 nan 8.190 nan 0.000 0.437 94 I N 2.022 122.572 120.570 -0.034 0.000 2.644 94 I HA 0.828 4.999 4.170 0.002 0.000 0.291 94 I C -0.234 175.949 176.117 0.110 0.000 1.180 94 I CA 0.172 61.533 61.300 0.102 0.000 1.040 94 I CB 1.873 39.977 38.000 0.174 0.000 1.255 94 I HN 0.824 nan 8.210 nan 0.000 0.422 95 G N 3.804 112.710 108.800 0.177 0.000 2.548 95 G HA2 0.764 4.725 3.960 0.002 0.000 0.301 95 G HA3 0.764 4.725 3.960 0.002 0.000 0.301 95 G C -1.379 173.654 174.900 0.221 0.000 1.349 95 G CA -0.220 44.966 45.100 0.143 0.000 0.792 95 G HN 0.965 nan 8.290 nan 0.000 0.481 96 G N -1.723 107.165 108.800 0.146 0.000 2.645 96 G HA2 0.681 4.642 3.960 0.002 0.000 0.292 96 G HA3 0.681 4.642 3.960 0.002 0.000 0.292 96 G C -1.422 173.622 174.900 0.239 0.000 1.415 96 G CA -0.294 44.938 45.100 0.221 0.000 0.785 96 G HN 1.450 nan 8.290 nan 0.000 0.483 97 H N -1.358 117.816 119.070 0.175 0.000 2.479 97 H HA 0.591 5.148 4.556 0.002 0.000 0.335 97 H C 0.843 176.204 175.328 0.056 0.000 1.142 97 H CA -0.908 55.236 56.048 0.160 0.000 1.234 97 H CB 1.621 31.453 29.762 0.117 0.000 1.503 97 H HN 0.514 nan 8.280 nan 0.000 0.510 98 L N -1.056 120.240 121.223 0.121 0.000 2.585 98 L HA 0.235 4.576 4.340 0.002 0.000 0.226 98 L C 0.032 176.932 176.870 0.050 0.000 1.113 98 L CA -0.172 54.679 54.840 0.018 0.000 0.876 98 L CB -0.576 41.472 42.059 -0.018 0.000 1.072 98 L HN 0.695 nan 8.230 nan 0.000 0.468 99 D N 0.500 121.009 120.400 0.183 0.000 2.348 99 D HA 0.482 5.123 4.640 0.002 0.000 0.249 99 D C -0.027 176.397 176.300 0.207 0.000 1.110 99 D CA 0.069 54.159 54.000 0.149 0.000 0.967 99 D CB 1.587 42.439 40.800 0.086 0.000 1.139 99 D HN 0.277 nan 8.370 nan 0.000 0.466 100 S N -0.802 115.001 115.700 0.171 0.000 2.667 100 S HA 0.747 5.218 4.470 0.002 0.000 0.292 100 S C -0.517 174.209 174.600 0.210 0.000 1.126 100 S CA -0.725 57.580 58.200 0.176 0.000 0.881 100 S CB 2.107 65.376 63.200 0.116 0.000 1.132 100 S HN 0.758 nan 8.310 nan 0.000 0.492 101 T N -0.315 114.307 114.554 0.113 0.000 2.786 101 T HA 0.547 4.898 4.350 0.002 0.000 0.316 101 T C -0.710 173.938 174.700 -0.087 0.000 1.503 101 T CA -0.360 61.755 62.100 0.025 0.000 1.019 101 T CB 1.124 70.004 68.868 0.020 0.000 1.415 101 T HN 1.167 nan 8.240 nan 0.000 0.496 102 I N -0.182 120.281 120.570 -0.178 0.000 4.310 102 I HA 0.735 4.906 4.170 0.002 0.000 0.328 102 I C 0.556 176.589 176.117 -0.139 0.000 1.406 102 I CA -0.438 60.791 61.300 -0.117 0.000 1.174 102 I CB 0.440 38.364 38.000 -0.128 0.000 1.279 102 I HN 0.926 nan 8.210 nan 0.000 0.471 103 G N 1.546 110.224 108.800 -0.203 0.000 2.361 103 G HA2 -0.032 3.929 3.960 0.002 0.000 0.331 103 G HA3 -0.032 3.929 3.960 0.002 0.000 0.331 103 G C 0.253 175.082 174.900 -0.119 0.000 1.324 103 G CA -0.101 44.950 45.100 -0.081 0.000 0.984 103 G HN 0.218 nan 8.290 nan 0.000 0.586 104 S N -0.421 115.315 115.700 0.061 0.000 2.442 104 S HA -0.142 4.329 4.470 0.002 0.000 0.236 104 S C 1.592 176.218 174.600 0.043 0.000 1.007 104 S CA 1.987 60.234 58.200 0.079 0.000 0.965 104 S CB -0.471 62.789 63.200 0.100 0.000 0.773 104 S HN 1.354 nan 8.310 nan 0.000 0.504 105 H N 0.433 119.442 119.070 -0.102 0.000 2.524 105 H HA 0.265 4.822 4.556 0.002 0.000 0.280 105 H C -0.375 174.818 175.328 -0.225 0.000 1.018 105 H CA 0.084 56.062 56.048 -0.117 0.000 1.165 105 H CB -1.375 28.341 29.762 -0.078 0.000 1.411 105 H HN 0.137 nan 8.280 nan 0.000 0.569 106 T N 3.464 117.564 114.554 -0.757 0.000 2.908 106 T HA 0.094 4.445 4.350 0.002 0.000 0.301 106 T C 0.579 174.876 174.700 -0.672 0.000 1.019 106 T CA 0.419 61.974 62.100 -0.908 0.000 1.152 106 T CB 0.260 68.247 68.868 -1.469 0.000 0.966 106 T HN 0.780 nan 8.240 nan 0.000 0.540 107 N N 1.054 119.526 118.700 -0.380 0.000 3.229 107 N HA 0.362 5.103 4.740 0.002 0.000 0.315 107 N C 0.658 176.113 175.510 -0.092 0.000 1.520 107 N CA -0.971 51.977 53.050 -0.171 0.000 0.769 107 N CB 0.603 39.036 38.487 -0.090 0.000 1.766 107 N HN 0.165 nan 8.380 nan 0.000 0.618 108 E N -0.406 119.777 120.200 -0.028 0.000 2.130 108 E HA -0.275 4.076 4.350 0.002 0.000 0.196 108 E C 0.878 177.473 176.600 -0.008 0.000 0.998 108 E CA 1.524 57.924 56.400 0.000 0.000 0.806 108 E CB -0.088 29.617 29.700 0.008 0.000 0.738 108 E HN 0.734 nan 8.360 nan 0.000 0.459 109 Q N 0.218 120.004 119.800 -0.024 0.000 2.356 109 Q HA 0.051 4.392 4.340 0.002 0.000 0.205 109 Q C -0.163 175.816 176.000 -0.035 0.000 0.901 109 Q CA -0.134 55.657 55.803 -0.020 0.000 0.938 109 Q CB 0.537 29.267 28.738 -0.014 0.000 1.081 109 Q HN -0.043 nan 8.270 nan 0.000 0.517 110 S N 0.237 115.895 115.700 -0.071 0.000 2.549 110 S HA 0.103 4.574 4.470 0.002 0.000 0.286 110 S C -0.351 174.212 174.600 -0.062 0.000 1.314 110 S CA -0.314 57.828 58.200 -0.097 0.000 1.062 110 S CB 1.401 64.475 63.200 -0.209 0.000 0.865 110 S HN 0.098 nan 8.310 nan 0.000 0.498 111 V N 3.072 122.959 119.914 -0.044 0.000 2.334 111 V HA 0.542 4.663 4.120 0.002 0.000 0.267 111 V C 0.300 176.382 176.094 -0.019 0.000 1.040 111 V CA -0.409 61.878 62.300 -0.021 0.000 0.866 111 V CB 0.404 32.220 31.823 -0.012 0.000 1.019 111 V HN 0.955 nan 8.190 nan 0.000 0.468 112 A N 7.801 130.618 122.820 -0.005 0.000 2.893 112 A HA 0.618 4.939 4.320 0.002 0.000 0.333 112 A C -1.284 176.320 177.584 0.034 0.000 1.152 112 A CA -1.173 50.871 52.037 0.011 0.000 0.782 112 A CB 0.897 19.899 19.000 0.003 0.000 1.108 112 A HN 0.577 nan 8.150 nan 0.000 0.469 113 P HA -0.141 nan 4.420 nan 0.000 0.218 113 P C 1.188 178.507 177.300 0.031 0.000 1.148 113 P CA 1.719 64.834 63.100 0.026 0.000 0.822 113 P CB -0.045 31.661 31.700 0.010 0.000 0.784 114 G N 0.293 109.117 108.800 0.040 0.000 2.421 114 G HA2 -0.225 3.736 3.960 0.002 0.000 0.300 114 G HA3 -0.225 3.736 3.960 0.002 0.000 0.300 114 G C 1.111 176.016 174.900 0.009 0.000 0.974 114 G CA 0.452 45.577 45.100 0.042 0.000 1.062 114 G HN 0.571 nan 8.290 nan 0.000 0.514 115 A N -0.410 122.411 122.820 0.003 0.000 1.873 115 A HA 0.043 4.364 4.320 0.002 0.000 0.215 115 A C 2.121 179.693 177.584 -0.020 0.000 1.186 115 A CA 2.242 54.275 52.037 -0.006 0.000 0.616 115 A CB -0.214 18.786 19.000 -0.001 0.000 0.823 115 A HN 0.530 nan 8.150 nan 0.000 0.442 116 D N -0.693 119.691 120.400 -0.026 0.000 2.183 116 D HA -0.028 4.613 4.640 0.002 0.000 0.205 116 D C -0.232 176.025 176.300 -0.072 0.000 0.962 116 D CA 0.784 54.754 54.000 -0.049 0.000 0.849 116 D CB -0.000 40.769 40.800 -0.052 0.000 0.978 116 D HN 0.283 nan 8.370 nan 0.000 0.488 117 D N -0.072 120.301 120.400 -0.044 0.000 2.472 117 D HA 0.183 4.824 4.640 0.002 0.000 0.234 117 D C -1.225 175.062 176.300 -0.023 0.000 1.088 117 D CA -0.366 53.619 54.000 -0.026 0.000 0.882 117 D CB 0.621 41.447 40.800 0.045 0.000 1.037 117 D HN -0.171 nan 8.370 nan 0.000 0.520 118 D N 2.265 122.543 120.400 -0.203 0.000 2.895 118 D HA 0.281 4.922 4.640 0.002 0.000 0.350 118 D C 1.136 177.316 176.300 -0.200 0.000 1.389 118 D CA -0.224 53.585 54.000 -0.319 0.000 0.812 118 D CB 0.353 40.660 40.800 -0.822 0.000 1.164 118 D HN 0.297 nan 8.370 nan 0.000 0.455 119 A N -0.305 122.454 122.820 -0.100 0.000 1.972 119 A HA -0.127 4.194 4.320 0.002 0.000 0.219 119 A C 2.221 179.794 177.584 -0.018 0.000 1.169 119 A CA 1.824 53.837 52.037 -0.040 0.000 0.635 119 A CB -0.461 18.530 19.000 -0.014 0.000 0.810 119 A HN 0.395 nan 8.150 nan 0.000 0.446 120 S N -0.341 115.333 115.700 -0.043 0.000 2.368 120 S HA -0.022 4.449 4.470 0.002 0.000 0.225 120 S C 2.021 176.600 174.600 -0.035 0.000 1.030 120 S CA 1.387 59.564 58.200 -0.038 0.000 0.999 120 S CB -1.139 62.015 63.200 -0.076 0.000 0.844 120 S HN 0.635 nan 8.310 nan 0.000 0.459 121 G N 2.068 110.830 108.800 -0.063 0.000 2.402 121 G HA2 -0.020 3.941 3.960 0.002 0.000 0.216 121 G HA3 -0.020 3.941 3.960 0.002 0.000 0.216 121 G C 1.386 176.321 174.900 0.059 0.000 1.162 121 G CA 0.847 45.934 45.100 -0.022 0.000 0.777 121 G HN 0.462 nan 8.290 nan 0.000 0.539 122 I N 1.942 122.546 120.570 0.057 0.000 2.286 122 I HA -0.103 4.068 4.170 0.002 0.000 0.248 122 I C 3.202 179.448 176.117 0.215 0.000 1.115 122 I CA 1.115 62.510 61.300 0.158 0.000 1.392 122 I CB -1.271 36.795 38.000 0.109 0.000 1.065 122 I HN 0.255 nan 8.210 nan 0.000 0.418 123 A N 0.873 123.782 122.820 0.149 0.000 1.930 123 A HA -0.079 4.242 4.320 0.002 0.000 0.217 123 A C 2.587 180.250 177.584 0.131 0.000 1.175 123 A CA 1.816 53.945 52.037 0.154 0.000 0.627 123 A CB -0.688 18.377 19.000 0.109 0.000 0.815 123 A HN 0.400 nan 8.150 nan 0.000 0.443 124 A N -0.495 122.389 122.820 0.107 0.000 1.877 124 A HA -0.013 4.309 4.320 0.002 0.000 0.216 124 A C 2.218 179.872 177.584 0.116 0.000 1.186 124 A CA 1.822 53.920 52.037 0.101 0.000 0.620 124 A CB -0.950 18.108 19.000 0.096 0.000 0.822 124 A HN 0.399 nan 8.150 nan 0.000 0.443 125 V N -0.201 119.805 119.914 0.153 0.000 2.343 125 V HA -0.218 3.903 4.120 0.002 0.000 0.247 125 V C 2.714 178.820 176.094 0.020 0.000 1.051 125 V CA 2.417 64.808 62.300 0.152 0.000 1.036 125 V CB -1.290 30.680 31.823 0.245 0.000 0.654 125 V HN 0.606 nan 8.190 nan 0.000 0.451 126 T N -0.336 114.297 114.554 0.132 0.000 2.788 126 T HA -0.220 4.131 4.350 0.002 0.000 0.268 126 T C 1.921 176.595 174.700 -0.042 0.000 1.044 126 T CA 1.801 63.952 62.100 0.084 0.000 1.139 126 T CB -0.194 68.871 68.868 0.328 0.000 0.867 126 T HN 0.523 nan 8.240 nan 0.000 0.454 127 E N 0.849 121.056 120.200 0.012 0.000 2.152 127 E HA -0.050 4.301 4.350 0.002 0.000 0.192 127 E C 2.028 178.596 176.600 -0.054 0.000 0.983 127 E CA 0.559 56.952 56.400 -0.013 0.000 0.818 127 E CB -0.467 29.247 29.700 0.025 0.000 0.758 127 E HN 0.252 nan 8.360 nan 0.000 0.467 128 V N 0.681 120.571 119.914 -0.040 0.000 2.358 128 V HA -0.227 3.894 4.120 0.002 0.000 0.246 128 V C 2.322 178.326 176.094 -0.150 0.000 1.047 128 V CA 1.721 64.005 62.300 -0.026 0.000 1.035 128 V CB -0.399 31.485 31.823 0.101 0.000 0.658 128 V HN 0.332 nan 8.190 nan 0.000 0.452 129 I N -0.419 119.937 120.570 -0.356 0.000 2.226 129 I HA -0.254 3.917 4.170 0.002 0.000 0.245 129 I C 2.741 178.654 176.117 -0.340 0.000 1.100 129 I CA 1.688 62.635 61.300 -0.587 0.000 1.374 129 I CB -0.452 36.989 38.000 -0.933 0.000 1.057 129 I HN 0.228 nan 8.210 nan 0.000 0.413 130 R N 0.890 121.244 120.500 -0.242 0.000 2.080 130 R HA -0.166 4.175 4.340 0.002 0.000 0.236 130 R C 2.337 178.528 176.300 -0.182 0.000 1.137 130 R CA 1.848 57.844 56.100 -0.173 0.000 0.943 130 R CB -0.264 29.970 30.300 -0.110 0.000 0.846 130 R HN 0.149 nan 8.270 nan 0.000 0.431 131 V N 1.519 121.328 119.914 -0.174 0.000 2.343 131 V HA -0.259 3.862 4.120 0.002 0.000 0.247 131 V C 2.386 178.280 176.094 -0.334 0.000 1.051 131 V CA 1.734 63.900 62.300 -0.224 0.000 1.036 131 V CB -0.393 31.339 31.823 -0.151 0.000 0.654 131 V HN 0.356 nan 8.190 nan 0.000 0.451 132 L N -0.492 120.584 121.223 -0.244 0.000 2.093 132 L HA -0.123 4.218 4.340 0.002 0.000 0.208 132 L C 2.589 179.360 176.870 -0.165 0.000 1.085 132 L CA 1.445 56.164 54.840 -0.201 0.000 0.755 132 L CB -0.578 41.477 42.059 -0.007 0.000 0.904 132 L HN 0.293 nan 8.230 nan 0.000 0.435 133 S N -0.631 114.965 115.700 -0.173 0.000 2.368 133 S HA -0.125 4.346 4.470 0.002 0.000 0.224 133 S C 1.833 176.335 174.600 -0.163 0.000 1.029 133 S CA 0.878 58.993 58.200 -0.141 0.000 0.988 133 S CB -0.118 62.993 63.200 -0.149 0.000 0.838 133 S HN 0.385 nan 8.310 nan 0.000 0.462 134 E N 1.730 121.803 120.200 -0.212 0.000 2.160 134 E HA -0.065 4.286 4.350 0.002 0.000 0.195 134 E C 0.928 177.369 176.600 -0.266 0.000 0.991 134 E CA 0.773 57.044 56.400 -0.214 0.000 0.810 134 E CB -0.302 29.262 29.700 -0.226 0.000 0.742 134 E HN 0.463 nan 8.360 nan 0.000 0.466 135 N N 0.657 119.105 118.700 -0.419 0.000 2.270 135 N HA 0.025 4.766 4.740 0.002 0.000 0.198 135 N C -0.557 174.834 175.510 -0.198 0.000 1.117 135 N CA -0.026 52.733 53.050 -0.485 0.000 0.845 135 N CB 0.140 37.830 38.487 -1.328 0.000 0.980 135 N HN 0.215 nan 8.380 nan 0.000 0.486 136 N N 0.752 119.386 118.700 -0.110 0.000 2.725 136 N HA -0.231 4.510 4.740 0.002 0.000 0.251 136 N C -0.737 174.837 175.510 0.106 0.000 1.031 136 N CA -0.025 53.023 53.050 -0.004 0.000 0.720 136 N CB -1.389 37.097 38.487 -0.002 0.000 0.930 136 N HN 0.225 nan 8.380 nan 0.000 0.543 137 F N 2.089 122.027 119.950 -0.021 0.000 2.578 137 F HA 0.026 4.555 4.527 0.002 0.000 0.376 137 F C 0.682 176.531 175.800 0.082 0.000 1.085 137 F CA 0.308 58.388 58.000 0.134 0.000 1.260 137 F CB 0.452 39.564 39.000 0.188 0.000 1.095 137 F HN 0.077 nan 8.300 nan 0.000 0.573 138 Q N 8.543 128.027 119.800 -0.527 0.000 2.454 138 Q HA 0.302 4.643 4.340 0.002 0.000 0.255 138 Q C -2.379 173.128 176.000 -0.822 0.000 1.034 138 Q CA -2.029 53.459 55.803 -0.525 0.000 0.736 138 Q CB 1.565 30.163 28.738 -0.232 0.000 1.210 138 Q HN 0.451 nan 8.270 nan 0.000 0.500 139 P HA 0.102 nan 4.420 nan 0.000 0.274 139 P C -0.002 177.093 177.300 -0.341 0.000 1.231 139 P CA -0.417 62.286 63.100 -0.662 0.000 0.790 139 P CB 1.414 32.862 31.700 -0.420 0.000 0.951 140 K N 1.351 121.613 120.400 -0.230 0.000 2.167 140 K HA 0.054 4.375 4.320 0.002 0.000 0.203 140 K C 1.230 177.714 176.600 -0.194 0.000 1.052 140 K CA 0.913 57.095 56.287 -0.175 0.000 0.956 140 K CB 0.013 32.441 32.500 -0.120 0.000 0.735 140 K HN 0.483 nan 8.250 nan 0.000 0.451 141 R N 0.493 120.869 120.500 -0.207 0.000 2.691 141 R HA 0.319 4.660 4.340 0.002 0.000 0.259 141 R C -0.156 175.936 176.300 -0.348 0.000 1.048 141 R CA -0.402 55.542 56.100 -0.260 0.000 1.086 141 R CB 1.429 31.602 30.300 -0.213 0.000 1.166 141 R HN -0.123 nan 8.270 nan 0.000 0.526 142 S N 0.965 116.333 115.700 -0.554 0.000 2.584 142 S HA 0.417 4.888 4.470 0.002 0.000 0.273 142 S C -0.015 174.315 174.600 -0.449 0.000 1.311 142 S CA -0.387 57.346 58.200 -0.778 0.000 1.034 142 S CB 0.523 62.582 63.200 -1.901 0.000 0.939 142 S HN 0.296 nan 8.310 nan 0.000 0.513 143 I N 1.567 122.005 120.570 -0.219 0.000 2.545 143 I HA 0.628 4.799 4.170 0.002 0.000 0.292 143 I C -0.374 175.781 176.117 0.065 0.000 1.040 143 I CA -0.856 60.380 61.300 -0.106 0.000 1.068 143 I CB 1.968 39.840 38.000 -0.213 0.000 1.251 143 I HN 0.631 nan 8.210 nan 0.000 0.424 144 A N 5.930 128.744 122.820 -0.009 0.000 2.335 144 A HA 0.798 5.119 4.320 0.002 0.000 0.304 144 A C -1.265 176.189 177.584 -0.217 0.000 1.118 144 A CA -0.315 51.769 52.037 0.077 0.000 0.757 144 A CB 0.493 19.621 19.000 0.214 0.000 1.188 144 A HN 0.497 nan 8.150 nan 0.000 0.460 145 F N 2.102 122.082 119.950 0.051 0.000 2.415 145 F HA 0.659 5.187 4.527 0.002 0.000 0.348 145 F C 0.462 176.319 175.800 0.094 0.000 1.119 145 F CA -0.210 57.757 58.000 -0.055 0.000 1.069 145 F CB 1.644 40.408 39.000 -0.393 0.000 1.124 145 F HN 0.397 nan 8.300 nan 0.000 0.472 146 M N 2.925 122.661 119.600 0.227 0.000 2.464 146 M HA 0.714 5.195 4.480 0.002 0.000 0.308 146 M C -0.857 175.434 176.300 -0.014 0.000 1.127 146 M CA -0.917 54.450 55.300 0.111 0.000 0.913 146 M CB 2.494 34.996 32.600 -0.163 0.000 1.689 146 M HN 0.608 nan 8.290 nan 0.000 0.445 147 A N 2.620 125.430 122.820 -0.016 0.000 2.431 147 A HA 0.674 4.995 4.320 0.002 0.000 0.318 147 A C -1.531 176.013 177.584 -0.066 0.000 1.330 147 A CA -0.539 51.454 52.037 -0.075 0.000 0.804 147 A CB 0.116 19.021 19.000 -0.158 0.000 1.135 147 A HN 0.699 nan 8.150 nan 0.000 0.483 148 Y N 1.194 121.629 120.300 0.224 0.000 2.425 148 Y HA 0.423 4.974 4.550 0.002 0.000 0.331 148 Y C 1.024 177.018 175.900 0.156 0.000 1.157 148 Y CA 0.221 58.441 58.100 0.201 0.000 1.372 148 Y CB 0.689 39.273 38.460 0.207 0.000 1.253 148 Y HN 0.748 nan 8.280 nan 0.000 0.536 149 A N 2.320 125.309 122.820 0.281 0.000 2.264 149 A HA 0.666 4.987 4.320 0.002 0.000 0.304 149 A C 0.765 178.344 177.584 -0.007 0.000 1.100 149 A CA -0.396 51.738 52.037 0.162 0.000 0.839 149 A CB -0.244 18.916 19.000 0.266 0.000 1.121 149 A HN 1.644 nan 8.150 nan 0.000 0.496 150 A N -0.489 122.233 122.820 -0.163 0.000 2.704 150 A HA -0.263 4.058 4.320 0.002 0.000 0.299 150 A C 0.909 178.261 177.584 -0.387 0.000 1.507 150 A CA 2.029 53.773 52.037 -0.488 0.000 0.776 150 A CB -2.574 15.871 19.000 -0.924 0.000 1.027 150 A HN 1.806 nan 8.150 nan 0.000 0.475 151 H N -0.167 118.707 119.070 -0.327 0.000 2.363 151 H HA -0.015 4.542 4.556 0.002 0.000 0.301 151 H C 1.737 176.815 175.328 -0.417 0.000 1.074 151 H CA 1.543 57.358 56.048 -0.388 0.000 1.354 151 H CB 0.134 29.531 29.762 -0.608 0.000 1.397 151 H HN 0.555 nan 8.280 nan 0.000 0.516 152 E N 0.784 120.867 120.200 -0.195 0.000 2.515 152 E HA -0.054 4.297 4.350 0.002 0.000 0.201 152 E C 0.899 177.321 176.600 -0.296 0.000 1.071 152 E CA 0.885 57.183 56.400 -0.170 0.000 0.880 152 E CB 0.310 29.972 29.700 -0.063 0.000 0.828 152 E HN 0.595 nan 8.360 nan 0.000 0.540 153 V N -4.006 115.619 119.914 -0.481 0.000 2.909 153 V HA 0.653 4.774 4.120 0.002 0.000 0.362 153 V C 0.783 176.626 176.094 -0.419 0.000 1.356 153 V CA -0.053 61.954 62.300 -0.489 0.000 1.195 153 V CB 0.302 31.609 31.823 -0.860 0.000 1.256 153 V HN 0.099 nan 8.190 nan 0.000 0.567 154 G N 0.775 109.346 108.800 -0.381 0.000 2.148 154 G HA2 -0.148 3.813 3.960 0.002 0.000 0.157 154 G HA3 -0.148 3.813 3.960 0.002 0.000 0.157 154 G C 0.187 174.873 174.900 -0.358 0.000 1.012 154 G CA -0.303 44.604 45.100 -0.323 0.000 0.677 154 G HN 1.104 nan 8.290 nan 0.000 0.506 155 L N -1.491 119.457 121.223 -0.460 0.000 3.717 155 L HA -0.298 4.043 4.340 0.002 0.000 0.414 155 L C 2.283 178.957 176.870 -0.326 0.000 1.228 155 L CA 1.192 55.779 54.840 -0.423 0.000 0.918 155 L CB -1.465 40.344 42.059 -0.417 0.000 1.865 155 L HN 0.534 nan 8.230 nan 0.000 0.922 156 R N 0.417 120.726 120.500 -0.318 0.000 2.081 156 R HA -0.102 4.239 4.340 0.002 0.000 0.235 156 R C 2.245 178.417 176.300 -0.214 0.000 1.131 156 R CA 1.576 57.535 56.100 -0.236 0.000 0.960 156 R CB -0.277 29.882 30.300 -0.235 0.000 0.856 156 R HN 0.616 nan 8.270 nan 0.000 0.436 157 G N 1.018 109.668 108.800 -0.250 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 1.586 176.449 174.900 -0.062 0.000 1.171 157 G CA 1.040 46.004 45.100 -0.228 0.000 0.775 157 G HN 0.455 nan 8.290 nan 0.000 0.543 158 S N -0.073 115.475 115.700 -0.253 0.000 2.402 158 S HA -0.079 4.392 4.470 0.002 0.000 0.229 158 S C 2.167 176.476 174.600 -0.484 0.000 1.021 158 S CA 1.397 59.261 58.200 -0.560 0.000 0.974 158 S CB -0.314 62.264 63.200 -1.035 0.000 0.800 158 S HN 0.510 nan 8.310 nan 0.000 0.484 159 Q N 0.916 120.507 119.800 -0.349 0.000 2.084 159 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 159 Q C 1.663 177.543 176.000 -0.201 0.000 0.978 159 Q CA 1.686 57.315 55.803 -0.289 0.000 0.844 159 Q CB -0.261 28.349 28.738 -0.212 0.000 0.898 159 Q HN 0.536 nan 8.270 nan 0.000 0.426 160 D N 0.482 120.826 120.400 -0.093 0.000 2.097 160 D HA -0.134 4.507 4.640 0.002 0.000 0.195 160 D C 1.912 178.216 176.300 0.007 0.000 0.989 160 D CA 0.973 54.986 54.000 0.021 0.000 0.827 160 D CB -0.164 40.764 40.800 0.214 0.000 0.966 160 D HN 0.165 nan 8.370 nan 0.000 0.456 161 L N 0.373 121.593 121.223 -0.005 0.000 2.056 161 L HA -0.124 4.217 4.340 0.002 0.000 0.207 161 L C 2.494 179.214 176.870 -0.250 0.000 1.078 161 L CA 1.106 55.938 54.840 -0.013 0.000 0.749 161 L CB -0.415 41.701 42.059 0.095 0.000 0.901 161 L HN -0.015 nan 8.230 nan 0.000 0.433 162 A N 0.325 122.738 122.820 -0.678 0.000 1.877 162 A HA -0.215 4.106 4.320 0.002 0.000 0.216 162 A C 2.042 179.500 177.584 -0.210 0.000 1.186 162 A CA 1.942 53.409 52.037 -0.951 0.000 0.620 162 A CB -0.576 17.724 19.000 -1.166 0.000 0.822 162 A HN 0.443 nan 8.150 nan 0.000 0.443 163 N N -0.607 118.003 118.700 -0.150 0.000 2.244 163 N HA -0.155 4.586 4.740 0.002 0.000 0.183 163 N C 1.873 177.417 175.510 0.057 0.000 1.016 163 N CA 1.577 54.611 53.050 -0.027 0.000 0.866 163 N CB -0.389 38.069 38.487 -0.048 0.000 0.980 163 N HN 0.648 nan 8.380 nan 0.000 0.430 164 Q N 0.321 120.169 119.800 0.081 0.000 2.050 164 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 164 Q C 1.539 177.656 176.000 0.195 0.000 0.980 164 Q CA 1.483 57.363 55.803 0.128 0.000 0.840 164 Q CB -0.546 28.285 28.738 0.154 0.000 0.898 164 Q HN 0.326 nan 8.270 nan 0.000 0.424 165 Y N 0.746 121.071 120.300 0.043 0.000 2.256 165 Y HA -0.162 4.389 4.550 0.002 0.000 0.288 165 Y C 2.228 178.232 175.900 0.172 0.000 1.155 165 Y CA 1.618 59.765 58.100 0.079 0.000 1.203 165 Y CB -0.295 38.255 38.460 0.151 0.000 0.980 165 Y HN 0.200 nan 8.280 nan 0.000 0.530 166 K N -0.590 120.033 120.400 0.372 0.000 2.062 166 K HA -0.120 4.201 4.320 0.002 0.000 0.205 166 K C 2.231 178.913 176.600 0.137 0.000 1.051 166 K CA 1.428 57.882 56.287 0.279 0.000 0.941 166 K CB -0.118 32.473 32.500 0.150 0.000 0.719 166 K HN 0.132 nan 8.250 nan 0.000 0.440 167 S N 1.298 117.055 115.700 0.095 0.000 2.399 167 S HA -0.098 4.373 4.470 0.002 0.000 0.231 167 S C 1.217 175.839 174.600 0.036 0.000 1.022 167 S CA 1.254 59.484 58.200 0.049 0.000 0.983 167 S CB -0.115 63.105 63.200 0.034 0.000 0.803 167 S HN 0.405 nan 8.310 nan 0.000 0.480 168 E N 0.267 120.484 120.200 0.027 0.000 2.502 168 E HA 0.173 4.524 4.350 0.002 0.000 0.194 168 E C 1.202 177.807 176.600 0.009 0.000 1.062 168 E CA 0.248 56.639 56.400 -0.015 0.000 0.867 168 E CB -0.108 29.531 29.700 -0.102 0.000 0.888 168 E HN 0.519 nan 8.360 nan 0.000 0.510 169 G N 2.476 111.312 108.800 0.060 0.000 2.179 169 G HA2 -0.338 3.623 3.960 0.002 0.000 0.257 169 G HA3 -0.338 3.623 3.960 0.002 0.000 0.257 169 G C 0.049 175.016 174.900 0.113 0.000 1.010 169 G CA 0.263 45.416 45.100 0.089 0.000 0.736 169 G HN 0.170 nan 8.290 nan 0.000 0.513 170 K N -0.120 120.338 120.400 0.095 0.000 2.382 170 K HA 0.191 4.513 4.320 0.002 0.000 0.275 170 K C 0.297 177.028 176.600 0.220 0.000 1.009 170 K CA -0.283 56.052 56.287 0.080 0.000 0.970 170 K CB 0.398 32.770 32.500 -0.213 0.000 0.934 170 K HN 0.199 nan 8.250 nan 0.000 0.479 171 N N 2.524 121.371 118.700 0.245 0.000 2.645 171 N HA 0.071 4.812 4.740 0.002 0.000 0.233 171 N C -1.324 174.298 175.510 0.186 0.000 1.058 171 N CA -0.345 52.851 53.050 0.244 0.000 0.942 171 N CB 0.580 39.176 38.487 0.182 0.000 1.210 171 N HN 0.155 nan 8.380 nan 0.000 0.512 172 V N 4.399 124.313 119.914 -0.001 0.000 2.389 172 V HA 0.068 4.189 4.120 0.002 0.000 0.264 172 V C 1.452 177.513 176.094 -0.055 0.000 1.049 172 V CA -0.401 61.785 62.300 -0.189 0.000 0.932 172 V CB 0.976 32.319 31.823 -0.800 0.000 1.011 172 V HN 0.478 nan 8.190 nan 0.000 0.475 173 V N 3.805 123.688 119.914 -0.052 0.000 2.548 173 V HA -0.013 4.108 4.120 0.002 0.000 0.249 173 V C 0.936 176.909 176.094 -0.202 0.000 1.055 173 V CA 1.609 63.857 62.300 -0.087 0.000 1.065 173 V CB -0.106 31.650 31.823 -0.112 0.000 0.681 173 V HN 0.996 nan 8.190 nan 0.000 0.462 174 S N -1.425 114.115 115.700 -0.266 0.000 2.552 174 S HA 0.782 5.253 4.470 0.002 0.000 0.272 174 S C -0.995 173.437 174.600 -0.279 0.000 1.150 174 S CA -0.144 57.776 58.200 -0.467 0.000 0.849 174 S CB 2.008 64.663 63.200 -0.909 0.000 1.113 174 S HN 0.728 nan 8.310 nan 0.000 0.458 175 A N 2.150 124.862 122.820 -0.181 0.000 2.385 175 A HA 0.735 5.056 4.320 0.002 0.000 0.290 175 A C -0.999 176.681 177.584 0.159 0.000 1.094 175 A CA -0.602 51.323 52.037 -0.186 0.000 0.729 175 A CB 0.946 19.568 19.000 -0.629 0.000 1.194 175 A HN 1.139 nan 8.150 nan 0.000 0.442 176 L N 1.978 123.280 121.223 0.131 0.000 2.309 176 L HA 0.716 5.057 4.340 0.002 0.000 0.282 176 L C -0.307 176.655 176.870 0.155 0.000 1.036 176 L CA -0.636 54.262 54.840 0.097 0.000 0.806 176 L CB 1.651 43.584 42.059 -0.209 0.000 1.220 176 L HN 0.836 nan 8.230 nan 0.000 0.429 177 Q N 4.517 124.428 119.800 0.185 0.000 2.333 177 Q HA 0.582 4.923 4.340 0.002 0.000 0.267 177 Q C -1.968 174.147 176.000 0.191 0.000 1.012 177 Q CA -0.313 55.648 55.803 0.263 0.000 0.824 177 Q CB 1.887 30.841 28.738 0.361 0.000 1.290 177 Q HN 0.691 nan 8.270 nan 0.000 0.449 178 L N 3.551 124.891 121.223 0.195 0.000 2.342 178 L HA 0.543 4.884 4.340 0.002 0.000 0.276 178 L C -1.049 175.880 176.870 0.099 0.000 0.997 178 L CA -0.672 54.240 54.840 0.120 0.000 0.838 178 L CB 1.781 43.897 42.059 0.095 0.000 1.224 178 L HN 0.637 nan 8.230 nan 0.000 0.416 179 D N 6.621 127.080 120.400 0.099 0.000 2.336 179 D HA 0.481 5.122 4.640 0.002 0.000 0.248 179 D C -0.599 175.752 176.300 0.085 0.000 1.326 179 D CA -0.189 53.871 54.000 0.100 0.000 0.973 179 D CB 0.970 41.902 40.800 0.220 0.000 1.255 179 D HN 0.454 nan 8.370 nan 0.000 0.558 180 M N 1.743 121.286 119.600 -0.094 0.000 4.041 180 M HA -0.169 4.312 4.480 0.002 0.000 0.157 180 M C -0.060 175.953 176.300 -0.478 0.000 1.531 180 M CA 0.644 55.814 55.300 -0.217 0.000 1.095 180 M CB -1.262 31.235 32.600 -0.172 0.000 1.346 180 M HN 0.456 nan 8.290 nan 0.000 0.198 181 T N -2.881 111.372 114.554 -0.501 0.000 3.262 181 T HA 0.308 4.659 4.350 0.002 0.000 0.300 181 T C 0.333 174.768 174.700 -0.442 0.000 0.959 181 T CA 0.058 61.592 62.100 -0.943 0.000 0.936 181 T CB 0.138 68.445 68.868 -0.935 0.000 1.169 181 T HN 0.602 nan 8.240 nan 0.000 0.532 182 N N 0.758 119.389 118.700 -0.115 0.000 2.365 182 N HA 0.265 5.006 4.740 0.002 0.000 0.257 182 N C -1.514 174.099 175.510 0.173 0.000 1.287 182 N CA -0.591 52.517 53.050 0.096 0.000 0.882 182 N CB 0.471 38.980 38.487 0.036 0.000 1.250 182 N HN 0.580 nan 8.380 nan 0.000 0.507 183 Y N 0.467 120.774 120.300 0.011 0.000 2.333 183 Y HA 0.345 4.896 4.550 0.002 0.000 0.324 183 Y C -0.615 175.117 175.900 -0.281 0.000 1.033 183 Y CA -1.039 56.988 58.100 -0.123 0.000 1.224 183 Y CB 0.845 39.246 38.460 -0.098 0.000 1.120 183 Y HN -0.189 nan 8.280 nan 0.000 0.457 184 K N 4.431 124.275 120.400 -0.928 0.000 2.111 184 K HA 0.239 4.560 4.320 0.002 0.000 0.249 184 K C 0.919 177.107 176.600 -0.687 0.000 1.157 184 K CA 0.389 56.120 56.287 -0.927 0.000 1.048 184 K CB -0.139 31.822 32.500 -0.899 0.000 1.498 184 K HN 1.041 nan 8.250 nan 0.000 0.344 185 G N 1.150 109.700 108.800 -0.417 0.000 2.712 185 G HA2 -0.035 3.926 3.960 0.002 0.000 0.212 185 G HA3 -0.035 3.926 3.960 0.002 0.000 0.212 185 G C 0.096 174.955 174.900 -0.068 0.000 1.142 185 G CA 0.036 45.029 45.100 -0.177 0.000 0.789 185 G HN 0.484 nan 8.290 nan 0.000 0.535 186 S N -1.693 113.970 115.700 -0.062 0.000 2.745 186 S HA 0.624 5.095 4.470 0.002 0.000 0.306 186 S C 1.271 175.853 174.600 -0.031 0.000 1.137 186 S CA -0.036 58.157 58.200 -0.011 0.000 0.900 186 S CB 1.616 64.848 63.200 0.053 0.000 1.176 186 S HN 0.186 nan 8.310 nan 0.000 0.520 187 A N 0.021 122.837 122.820 -0.007 0.000 1.930 187 A HA 0.028 4.349 4.320 0.002 0.000 0.217 187 A C 0.754 178.336 177.584 -0.003 0.000 1.175 187 A CA 1.197 53.227 52.037 -0.012 0.000 0.627 187 A CB -0.526 18.473 19.000 -0.003 0.000 0.815 187 A HN 0.724 nan 8.150 nan 0.000 0.443 188 Q N 0.353 120.163 119.800 0.017 0.000 2.354 188 Q HA 0.235 4.576 4.340 0.002 0.000 0.244 188 Q C 0.142 176.173 176.000 0.052 0.000 0.969 188 Q CA 0.157 55.973 55.803 0.022 0.000 0.885 188 Q CB 0.693 29.448 28.738 0.029 0.000 1.241 188 Q HN 0.375 nan 8.270 nan 0.000 0.461 189 D N -0.039 120.387 120.400 0.042 0.000 2.162 189 D HA 0.006 4.647 4.640 0.002 0.000 0.205 189 D C -0.143 176.162 176.300 0.008 0.000 0.964 189 D CA 0.960 55.014 54.000 0.090 0.000 0.847 189 D CB 0.555 41.352 40.800 -0.005 0.000 0.988 189 D HN 0.185 nan 8.370 nan 0.000 0.480 190 V N 1.248 121.081 119.914 -0.135 0.000 2.656 190 V HA 0.346 4.467 4.120 0.002 0.000 0.307 190 V C -0.281 175.649 176.094 -0.273 0.000 1.051 190 V CA -0.767 61.336 62.300 -0.328 0.000 0.893 190 V CB 2.880 34.283 31.823 -0.700 0.000 0.999 190 V HN -0.243 nan 8.190 nan 0.000 0.426 191 V N 4.661 124.441 119.914 -0.223 0.000 2.443 191 V HA 0.489 4.610 4.120 0.002 0.000 0.293 191 V C -0.779 175.174 176.094 -0.235 0.000 1.021 191 V CA -0.488 61.727 62.300 -0.142 0.000 0.848 191 V CB 1.480 33.385 31.823 0.137 0.000 0.998 191 V HN 0.670 nan 8.190 nan 0.000 0.424 192 F N 4.895 124.749 119.950 -0.160 0.000 2.420 192 F HA 0.446 4.974 4.527 0.001 0.000 0.352 192 F C 0.528 176.338 175.800 0.017 0.000 1.108 192 F CA -0.615 57.315 58.000 -0.117 0.000 1.162 192 F CB 0.767 39.614 39.000 -0.254 0.000 1.118 192 F HN 0.210 nan 8.300 nan 0.000 0.510 193 I N 3.079 123.730 120.570 0.135 0.000 2.471 193 I HA 0.025 4.196 4.170 0.002 0.000 0.286 193 I C 1.416 177.586 176.117 0.088 0.000 1.079 193 I CA 0.105 61.429 61.300 0.040 0.000 1.398 193 I CB 0.923 38.833 38.000 -0.150 0.000 1.403 193 I HN 0.729 nan 8.210 nan 0.000 0.530 194 T N 0.528 115.146 114.554 0.106 0.000 3.044 194 T HA 0.066 4.417 4.350 0.002 0.000 0.250 194 T C 0.314 175.026 174.700 0.020 0.000 1.081 194 T CA -0.359 61.798 62.100 0.096 0.000 1.040 194 T CB -0.171 68.766 68.868 0.116 0.000 0.962 194 T HN 0.582 nan 8.240 nan 0.000 0.506 195 D N 0.336 120.737 120.400 0.002 0.000 2.175 195 D HA 0.206 4.847 4.640 0.002 0.000 0.248 195 D C -0.399 175.914 176.300 0.022 0.000 1.047 195 D CA -1.093 52.868 54.000 -0.066 0.000 0.883 195 D CB 0.454 41.213 40.800 -0.070 0.000 1.180 195 D HN 0.228 nan 8.370 nan 0.000 0.438 196 Y N -1.334 118.788 120.300 -0.298 0.000 4.272 196 Y HA -0.253 4.297 4.550 0.002 0.000 0.232 196 Y C 0.434 176.078 175.900 -0.425 0.000 1.149 196 Y CA 1.120 58.822 58.100 -0.664 0.000 1.961 196 Y CB -2.267 36.019 38.460 -0.291 0.000 1.611 196 Y HN 0.796 nan 8.280 nan 0.000 0.682 197 T N -4.175 110.304 114.554 -0.124 0.000 2.865 197 T HA 0.572 4.923 4.350 0.002 0.000 0.294 197 T C -0.917 173.901 174.700 0.198 0.000 1.119 197 T CA -0.791 61.401 62.100 0.154 0.000 1.007 197 T CB 2.755 71.699 68.868 0.127 0.000 1.225 197 T HN 0.045 nan 8.240 nan 0.000 0.515 198 D N 0.216 120.791 120.400 0.292 0.000 2.249 198 D HA 0.397 5.038 4.640 0.002 0.000 0.246 198 D C 1.545 177.956 176.300 0.186 0.000 1.114 198 D CA -0.089 54.071 54.000 0.267 0.000 0.854 198 D CB 1.385 42.384 40.800 0.332 0.000 1.132 198 D HN 0.598 nan 8.370 nan 0.000 0.461 199 S N 2.895 118.671 115.700 0.126 0.000 2.402 199 S HA -0.192 4.279 4.470 0.002 0.000 0.229 199 S C 1.414 176.065 174.600 0.084 0.000 1.021 199 S CA 0.947 59.193 58.200 0.075 0.000 0.974 199 S CB -0.347 62.877 63.200 0.040 0.000 0.800 199 S HN 0.575 nan 8.310 nan 0.000 0.484 200 N N 0.749 119.523 118.700 0.122 0.000 2.142 200 N HA 0.055 4.796 4.740 0.002 0.000 0.186 200 N C 1.432 177.075 175.510 0.222 0.000 1.023 200 N CA 1.344 54.474 53.050 0.134 0.000 0.852 200 N CB -0.382 38.173 38.487 0.114 0.000 0.998 200 N HN 0.394 nan 8.380 nan 0.000 0.424 201 F N 1.765 121.755 119.950 0.066 0.000 2.146 201 F HA -0.068 4.460 4.527 0.002 0.000 0.298 201 F C 2.101 177.950 175.800 0.083 0.000 1.096 201 F CA 1.194 59.249 58.000 0.092 0.000 1.275 201 F CB -0.961 38.090 39.000 0.085 0.000 1.008 201 F HN -0.067 nan 8.300 nan 0.000 0.480 202 T N 0.784 115.284 114.554 -0.090 0.000 2.708 202 T HA -0.196 4.155 4.350 0.002 0.000 0.266 202 T C 1.891 176.374 174.700 -0.361 0.000 1.037 202 T CA 1.619 63.517 62.100 -0.338 0.000 1.146 202 T CB -0.235 68.548 68.868 -0.141 0.000 0.865 202 T HN 0.253 nan 8.240 nan 0.000 0.435 203 Q N -0.026 119.703 119.800 -0.118 0.000 2.170 203 Q HA -0.079 4.262 4.340 0.002 0.000 0.203 203 Q C 2.018 177.968 176.000 -0.083 0.000 0.976 203 Q CA 1.192 56.939 55.803 -0.093 0.000 0.858 203 Q CB -0.554 28.184 28.738 -0.001 0.000 0.907 203 Q HN 0.720 nan 8.270 nan 0.000 0.433 204 Y N 1.327 121.574 120.300 -0.088 0.000 2.165 204 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 204 Y C 1.990 177.834 175.900 -0.093 0.000 1.155 204 Y CA 1.318 59.410 58.100 -0.014 0.000 1.164 204 Y CB -0.398 38.150 38.460 0.147 0.000 0.978 204 Y HN 0.007 nan 8.280 nan 0.000 0.513 205 L N -0.138 120.905 121.223 -0.301 0.000 2.083 205 L HA -0.217 4.124 4.340 0.002 0.000 0.209 205 L C 2.606 179.169 176.870 -0.511 0.000 1.083 205 L CA 1.913 56.488 54.840 -0.442 0.000 0.752 205 L CB -1.112 40.648 42.059 -0.498 0.000 0.899 205 L HN 0.429 nan 8.230 nan 0.000 0.433 206 T N -3.696 110.459 114.554 -0.665 0.000 2.915 206 T HA -0.202 4.149 4.350 0.002 0.000 0.269 206 T C 1.740 176.216 174.700 -0.373 0.000 1.071 206 T CA 0.925 62.590 62.100 -0.724 0.000 1.132 206 T CB -0.159 68.306 68.868 -0.671 0.000 0.878 206 T HN 0.374 nan 8.240 nan 0.000 0.479 207 Q N 0.400 120.025 119.800 -0.291 0.000 2.123 207 Q HA 0.168 4.509 4.340 0.002 0.000 0.199 207 Q C 2.377 178.234 176.000 -0.239 0.000 0.966 207 Q CA 1.000 56.680 55.803 -0.205 0.000 0.845 207 Q CB -0.315 28.314 28.738 -0.181 0.000 0.907 207 Q HN 0.521 nan 8.270 nan 0.000 0.439 208 L N -0.115 120.923 121.223 -0.309 0.000 2.093 208 L HA -0.171 4.170 4.340 0.002 0.000 0.208 208 L C 2.433 179.267 176.870 -0.060 0.000 1.085 208 L CA 0.645 55.389 54.840 -0.159 0.000 0.755 208 L CB -0.351 41.630 42.059 -0.130 0.000 0.904 208 L HN 0.351 nan 8.230 nan 0.000 0.435 209 M N -0.461 119.075 119.600 -0.107 0.000 2.067 209 M HA -0.206 4.275 4.480 0.002 0.000 0.260 209 M C 1.903 178.218 176.300 0.025 0.000 1.069 209 M CA 1.705 56.986 55.300 -0.030 0.000 1.117 209 M CB -1.035 31.505 32.600 -0.100 0.000 1.334 209 M HN 0.222 nan 8.290 nan 0.000 0.407 210 D N 0.176 120.586 120.400 0.017 0.000 2.123 210 D HA -0.185 4.456 4.640 0.002 0.000 0.196 210 D C 1.946 178.205 176.300 -0.067 0.000 0.992 210 D CA 1.438 55.457 54.000 0.031 0.000 0.833 210 D CB -0.267 40.551 40.800 0.030 0.000 0.954 210 D HN 0.380 nan 8.370 nan 0.000 0.455 211 E N -0.450 119.638 120.200 -0.186 0.000 2.028 211 E HA -0.126 4.225 4.350 0.002 0.000 0.190 211 E C 1.468 177.838 176.600 -0.383 0.000 0.984 211 E CA 1.100 57.273 56.400 -0.379 0.000 0.800 211 E CB -0.175 29.116 29.700 -0.682 0.000 0.758 211 E HN 0.327 nan 8.360 nan 0.000 0.448 212 Y N -0.861 119.420 120.300 -0.033 0.000 2.481 212 Y HA 0.365 4.915 4.550 0.001 0.000 0.258 212 Y C 0.564 176.451 175.900 -0.021 0.000 1.103 212 Y CA 0.157 58.240 58.100 -0.028 0.000 1.287 212 Y CB 0.659 39.097 38.460 -0.037 0.000 1.108 212 Y HN -0.073 nan 8.280 nan 0.000 0.529 213 L N 2.010 123.298 121.223 0.108 0.000 2.913 213 L HA 0.279 4.620 4.340 0.002 0.000 0.283 213 L C -1.743 175.158 176.870 0.051 0.000 1.336 213 L CA -0.933 53.945 54.840 0.063 0.000 0.815 213 L CB 1.038 43.117 42.059 0.034 0.000 1.188 213 L HN -0.127 nan 8.230 nan 0.000 0.551 214 P HA -0.176 nan 4.420 nan 0.000 0.221 214 P C 1.365 178.679 177.300 0.024 0.000 1.145 214 P CA 1.296 64.415 63.100 0.032 0.000 0.795 214 P CB 0.335 32.042 31.700 0.012 0.000 0.775 215 S N -1.180 114.531 115.700 0.019 0.000 2.489 215 S HA 0.028 4.499 4.470 0.002 0.000 0.228 215 S C 1.070 175.673 174.600 0.005 0.000 0.995 215 S CA -0.078 58.127 58.200 0.008 0.000 0.934 215 S CB -0.999 62.206 63.200 0.008 0.000 0.771 215 S HN 0.051 nan 8.310 nan 0.000 0.522 216 L N 2.520 123.751 121.223 0.014 0.000 2.399 216 L HA 0.451 4.792 4.340 0.002 0.000 0.266 216 L C 0.518 177.398 176.870 0.017 0.000 1.114 216 L CA -0.606 54.239 54.840 0.007 0.000 0.804 216 L CB 1.184 43.236 42.059 -0.012 0.000 1.146 216 L HN 0.229 nan 8.230 nan 0.000 0.451 217 T N -1.285 113.263 114.554 -0.010 0.000 2.895 217 T HA 0.639 4.990 4.350 0.002 0.000 0.283 217 T C -0.760 173.932 174.700 -0.014 0.000 1.014 217 T CA -0.628 61.428 62.100 -0.073 0.000 1.037 217 T CB 1.476 70.294 68.868 -0.084 0.000 1.006 217 T HN 0.457 nan 8.240 nan 0.000 0.468 218 Y N -0.514 119.764 120.300 -0.036 0.000 2.545 218 Y HA 0.904 5.455 4.550 0.001 0.000 0.348 218 Y C -0.047 175.805 175.900 -0.079 0.000 1.002 218 Y CA -1.363 56.682 58.100 -0.091 0.000 1.039 218 Y CB 1.285 39.715 38.460 -0.051 0.000 1.271 218 Y HN 1.037 nan 8.280 nan 0.000 0.467 219 G N 0.796 109.616 108.800 0.032 0.000 3.022 219 G HA2 0.728 4.689 3.960 0.002 0.000 0.284 219 G HA3 0.728 4.689 3.960 0.002 0.000 0.284 219 G C -2.251 172.517 174.900 -0.220 0.000 1.375 219 G CA -1.100 44.025 45.100 0.041 0.000 0.902 219 G HN 0.487 nan 8.290 nan 0.000 0.538 220 F N -0.785 119.304 119.950 0.231 0.000 2.599 220 F HA 0.727 5.255 4.527 0.002 0.000 0.311 220 F C -0.335 175.563 175.800 0.163 0.000 1.076 220 F CA -0.642 57.489 58.000 0.218 0.000 0.937 220 F CB 2.979 42.089 39.000 0.183 0.000 1.282 220 F HN 0.426 nan 8.300 nan 0.000 0.460 221 D N -0.803 119.788 120.400 0.318 0.000 2.692 221 D HA 0.453 5.094 4.640 0.002 0.000 0.290 221 D C -1.416 174.954 176.300 0.116 0.000 1.281 221 D CA -0.229 53.899 54.000 0.213 0.000 0.804 221 D CB 2.278 43.220 40.800 0.236 0.000 1.331 221 D HN 0.578 nan 8.370 nan 0.000 0.432 222 T N -2.136 112.437 114.554 0.032 0.000 2.924 222 T HA 0.470 4.821 4.350 0.002 0.000 0.291 222 T C 0.802 175.283 174.700 -0.364 0.000 1.045 222 T CA -0.508 61.538 62.100 -0.091 0.000 1.015 222 T CB 1.205 70.047 68.868 -0.042 0.000 1.103 222 T HN 0.423 nan 8.240 nan 0.000 0.496 223 c N 0.300 118.601 118.600 -0.498 0.000 2.524 223 c HA 0.576 5.147 4.570 0.002 0.000 0.284 223 c C 2.404 176.218 174.090 -0.460 0.000 1.346 223 c CA 0.987 56.711 56.329 -1.008 0.000 1.739 223 c CB -1.155 40.882 42.510 -0.789 0.000 2.119 223 c HN 1.328 nan 8.230 nan 0.000 0.501 224 G N -0.713 108.018 108.800 -0.114 0.000 2.176 224 G HA2 -0.177 3.784 3.960 0.002 0.000 0.232 224 G HA3 -0.177 3.784 3.960 0.002 0.000 0.232 224 G C -0.061 175.026 174.900 0.310 0.000 0.986 224 G CA 0.653 45.819 45.100 0.109 0.000 0.643 224 G HN 0.979 nan 8.290 nan 0.000 0.522 225 Y N -4.072 116.254 120.300 0.045 0.000 2.895 225 Y HA 0.727 5.278 4.550 0.002 0.000 0.339 225 Y C -0.047 175.780 175.900 -0.122 0.000 1.363 225 Y CA -1.296 56.855 58.100 0.084 0.000 1.085 225 Y CB 0.497 38.956 38.460 -0.003 0.000 1.500 225 Y HN 1.073 nan 8.280 nan 0.000 0.442 226 A N 0.861 123.359 122.820 -0.536 0.000 2.981 226 A HA 0.374 4.695 4.320 0.002 0.000 0.280 226 A C 1.003 178.146 177.584 -0.736 0.000 1.743 226 A CA 0.107 51.555 52.037 -0.982 0.000 1.430 226 A CB -1.786 16.685 19.000 -0.880 0.000 1.085 226 A HN 1.244 nan 8.150 nan 0.000 0.597 227 c N -0.023 118.003 118.600 -0.957 0.000 2.468 227 c HA 0.384 4.955 4.570 0.002 0.000 0.277 227 c C 1.170 175.147 174.090 -0.188 0.000 1.400 227 c CA 0.409 56.281 56.329 -0.762 0.000 1.770 227 c CB -1.320 40.704 42.510 -0.809 0.000 1.905 227 c HN 0.634 nan 8.230 nan 0.000 0.519 228 S N -0.623 114.997 115.700 -0.135 0.000 2.705 228 S HA 0.294 4.765 4.470 0.002 0.000 0.280 228 S C -0.107 174.438 174.600 -0.093 0.000 1.174 228 S CA -0.406 57.881 58.200 0.144 0.000 0.823 228 S CB 1.055 64.504 63.200 0.415 0.000 1.162 228 S HN 0.377 nan 8.310 nan 0.000 0.487 229 D N 1.073 121.555 120.400 0.135 0.000 2.311 229 D HA -0.141 4.500 4.640 0.002 0.000 0.212 229 D C 1.541 177.864 176.300 0.039 0.000 0.972 229 D CA 1.062 55.034 54.000 -0.046 0.000 0.887 229 D CB -0.267 40.473 40.800 -0.100 0.000 0.915 229 D HN 0.699 nan 8.370 nan 0.000 0.497 230 H N 0.598 119.780 119.070 0.187 0.000 2.421 230 H HA 0.045 4.603 4.556 0.002 0.000 0.298 230 H C 1.902 177.385 175.328 0.259 0.000 1.087 230 H CA 1.208 57.438 56.048 0.303 0.000 1.330 230 H CB -0.454 29.444 29.762 0.226 0.000 1.388 230 H HN 0.060 nan 8.280 nan 0.000 0.526 231 A N 1.213 123.670 122.820 -0.606 0.000 1.972 231 A HA -0.128 4.194 4.320 0.002 0.000 0.219 231 A C 2.662 180.172 177.584 -0.124 0.000 1.169 231 A CA 1.478 53.290 52.037 -0.375 0.000 0.635 231 A CB -0.611 17.930 19.000 -0.765 0.000 0.810 231 A HN 0.481 nan 8.150 nan 0.000 0.446 232 S N -1.175 114.390 115.700 -0.226 0.000 2.368 232 S HA -0.189 4.282 4.470 0.002 0.000 0.225 232 S C 1.560 176.018 174.600 -0.238 0.000 1.030 232 S CA 1.382 59.397 58.200 -0.308 0.000 0.999 232 S CB -0.464 62.416 63.200 -0.532 0.000 0.844 232 S HN 0.820 nan 8.310 nan 0.000 0.459 233 W N 0.873 122.214 121.300 0.069 0.000 2.409 233 W HA -0.020 4.641 4.660 0.002 0.000 0.299 233 W C 2.488 179.150 176.519 0.238 0.000 1.203 233 W CA 0.982 58.450 57.345 0.206 0.000 1.298 233 W CB -0.736 28.854 29.460 0.216 0.000 1.127 233 W HN 0.432 nan 8.180 nan 0.000 0.528 234 H N 0.686 119.960 119.070 0.340 0.000 2.319 234 H HA -0.171 4.386 4.556 0.002 0.000 0.299 234 H C 1.919 177.337 175.328 0.151 0.000 1.092 234 H CA 2.287 58.491 56.048 0.260 0.000 1.302 234 H CB -0.430 29.502 29.762 0.283 0.000 1.373 234 H HN -0.115 nan 8.280 nan 0.000 0.497 235 N N 0.110 118.890 118.700 0.133 0.000 2.381 235 N HA -0.065 4.676 4.740 0.002 0.000 0.182 235 N C 1.576 177.043 175.510 -0.073 0.000 1.025 235 N CA 1.025 54.084 53.050 0.015 0.000 0.888 235 N CB -0.347 38.160 38.487 0.033 0.000 0.965 235 N HN 0.540 nan 8.380 nan 0.000 0.438 236 A N -0.260 122.523 122.820 -0.061 0.000 2.208 236 A HA 0.385 4.706 4.320 0.002 0.000 0.209 236 A C 1.455 178.843 177.584 -0.327 0.000 1.161 236 A CA 0.888 52.844 52.037 -0.135 0.000 0.782 236 A CB -0.197 18.791 19.000 -0.019 0.000 0.816 236 A HN 0.302 nan 8.150 nan 0.000 0.477 237 G N -2.602 106.040 108.800 -0.263 0.000 2.134 237 G HA2 -0.216 3.745 3.960 0.002 0.000 0.209 237 G HA3 -0.216 3.745 3.960 0.002 0.000 0.209 237 G C -0.233 174.507 174.900 -0.266 0.000 0.993 237 G CA 0.135 45.049 45.100 -0.309 0.000 0.669 237 G HN 0.380 nan 8.290 nan 0.000 0.519 238 Y N -0.234 120.141 120.300 0.124 0.000 2.457 238 Y HA 0.594 5.146 4.550 0.002 0.000 0.333 238 Y C -2.114 173.890 175.900 0.174 0.000 1.119 238 Y CA -2.907 55.289 58.100 0.160 0.000 1.143 238 Y CB 1.334 39.953 38.460 0.265 0.000 1.230 238 Y HN -0.076 nan 8.280 nan 0.000 0.469 239 P HA 0.337 nan 4.420 nan 0.000 0.276 239 P C -1.112 176.379 177.300 0.318 0.000 1.253 239 P CA 0.105 63.356 63.100 0.251 0.000 0.766 239 P CB 0.675 32.423 31.700 0.081 0.000 0.845 240 A N 2.895 126.019 122.820 0.505 0.000 2.430 240 A HA 0.947 5.268 4.320 0.002 0.000 0.300 240 A C -1.139 176.767 177.584 0.537 0.000 1.124 240 A CA -0.581 51.792 52.037 0.559 0.000 0.766 240 A CB 1.798 21.126 19.000 0.546 0.000 1.328 240 A HN 0.510 nan 8.150 nan 0.000 0.424 241 A N 0.311 123.344 122.820 0.355 0.000 2.606 241 A HA 0.804 5.125 4.320 0.002 0.000 0.293 241 A C -1.063 176.506 177.584 -0.025 0.000 1.082 241 A CA -0.157 51.884 52.037 0.007 0.000 0.685 241 A CB 1.339 20.006 19.000 -0.555 0.000 1.284 241 A HN 1.622 nan 8.150 nan 0.000 0.408 242 M N 2.652 122.204 119.600 -0.080 0.000 2.150 242 M HA 0.373 4.854 4.480 0.002 0.000 0.255 242 M C -2.982 173.329 176.300 0.019 0.000 0.963 242 M CA -1.647 53.602 55.300 -0.085 0.000 1.033 242 M CB 2.375 34.751 32.600 -0.373 0.000 2.007 242 M HN 0.449 nan 8.290 nan 0.000 0.462 243 P HA 0.237 nan 4.420 nan 0.000 0.282 243 P C -1.486 175.940 177.300 0.211 0.000 1.262 243 P CA -0.030 62.995 63.100 -0.126 0.000 0.773 243 P CB 0.638 32.226 31.700 -0.186 0.000 0.879 244 F N 2.881 122.835 119.950 0.007 0.000 2.523 244 F HA 0.225 4.753 4.527 0.002 0.000 0.329 244 F C 1.751 177.653 175.800 0.170 0.000 1.061 244 F CA -1.107 56.922 58.000 0.049 0.000 0.967 244 F CB 1.725 40.758 39.000 0.054 0.000 1.218 244 F HN 0.406 nan 8.300 nan 0.000 0.480 245 E N 0.713 120.479 120.200 -0.724 0.000 2.265 245 E HA 0.063 4.414 4.350 0.002 0.000 0.196 245 E C -0.032 176.590 176.600 0.036 0.000 0.996 245 E CA 1.032 57.251 56.400 -0.302 0.000 0.832 245 E CB -0.058 29.367 29.700 -0.458 0.000 0.756 245 E HN 0.488 nan 8.360 nan 0.000 0.491 246 S N -1.341 114.332 115.700 -0.044 0.000 2.671 246 S HA 0.307 4.778 4.470 0.002 0.000 0.270 246 S C -1.003 173.814 174.600 0.361 0.000 1.166 246 S CA -1.290 57.008 58.200 0.164 0.000 0.868 246 S CB 0.948 64.225 63.200 0.129 0.000 1.190 246 S HN -0.063 nan 8.310 nan 0.000 0.494 247 K N 0.290 120.865 120.400 0.293 0.000 2.319 247 K HA 0.282 4.603 4.320 0.002 0.000 0.265 247 K C 0.708 177.589 176.600 0.469 0.000 1.000 247 K CA -0.286 56.202 56.287 0.336 0.000 0.943 247 K CB -0.093 32.539 32.500 0.220 0.000 0.950 247 K HN 0.640 nan 8.250 nan 0.000 0.485 248 F N 2.507 122.647 119.950 0.317 0.000 2.202 248 F HA -0.196 4.332 4.527 0.002 0.000 0.301 248 F C 1.423 177.359 175.800 0.226 0.000 1.082 248 F CA 1.745 59.958 58.000 0.356 0.000 1.313 248 F CB -0.025 39.101 39.000 0.210 0.000 1.024 248 F HN 0.638 nan 8.300 nan 0.000 0.495 249 N N -0.714 118.063 118.700 0.129 0.000 2.467 249 N HA -0.083 4.658 4.740 0.002 0.000 0.184 249 N C 0.277 175.704 175.510 -0.139 0.000 1.106 249 N CA 0.528 53.531 53.050 -0.079 0.000 0.892 249 N CB 0.082 38.586 38.487 0.029 0.000 0.969 249 N HN 0.209 nan 8.380 nan 0.000 0.454 250 D N -0.176 120.215 120.400 -0.015 0.000 2.395 250 D HA -0.002 4.639 4.640 0.002 0.000 0.213 250 D C -0.018 176.350 176.300 0.113 0.000 1.110 250 D CA -0.141 53.877 54.000 0.030 0.000 0.835 250 D CB 0.051 40.906 40.800 0.092 0.000 0.965 250 D HN 0.328 nan 8.370 nan 0.000 0.505 251 Y N 0.798 121.147 120.300 0.082 0.000 2.426 251 Y HA 0.123 4.673 4.550 0.001 0.000 0.344 251 Y C 0.558 176.377 175.900 -0.135 0.000 1.256 251 Y CA -1.473 56.658 58.100 0.051 0.000 1.451 251 Y CB -0.343 38.192 38.460 0.126 0.000 1.342 251 Y HN -0.233 nan 8.280 nan 0.000 0.600 252 N N 4.429 123.088 118.700 -0.069 0.000 2.047 252 N HA -0.096 4.645 4.740 0.002 0.000 0.292 252 N C -1.624 173.733 175.510 -0.255 0.000 1.356 252 N CA -0.533 52.074 53.050 -0.740 0.000 0.836 252 N CB 0.528 38.676 38.487 -0.566 0.000 1.113 252 N HN 0.585 nan 8.380 nan 0.000 0.495 253 P HA -0.106 nan 4.420 nan 0.000 0.234 253 P C 0.100 177.336 177.300 -0.107 0.000 1.167 253 P CA 1.030 64.031 63.100 -0.164 0.000 0.763 253 P CB 0.262 31.875 31.700 -0.146 0.000 0.835 254 R N 0.049 120.464 120.500 -0.142 0.000 2.362 254 R HA 0.236 4.577 4.340 0.002 0.000 0.227 254 R C 1.235 177.509 176.300 -0.044 0.000 0.905 254 R CA -0.379 55.675 56.100 -0.078 0.000 1.067 254 R CB -0.256 29.995 30.300 -0.081 0.000 1.078 254 R HN 0.306 nan 8.270 nan 0.000 0.516 255 I N -1.237 119.293 120.570 -0.067 0.000 2.892 255 I HA -0.035 4.136 4.170 0.002 0.000 0.287 255 I C -0.032 176.103 176.117 0.030 0.000 1.205 255 I CA 0.284 61.544 61.300 -0.066 0.000 1.409 255 I CB 0.044 37.910 38.000 -0.224 0.000 1.367 255 I HN 0.433 nan 8.210 nan 0.000 0.597 256 H N 0.375 119.466 119.070 0.034 0.000 2.936 256 H HA -0.161 4.396 4.556 0.002 0.000 0.276 256 H C -0.049 175.294 175.328 0.024 0.000 1.216 256 H CA 0.498 56.570 56.048 0.041 0.000 1.132 256 H CB -1.647 28.152 29.762 0.061 0.000 1.303 256 H HN 1.022 nan 8.280 nan 0.000 0.370 257 T N -4.158 110.469 114.554 0.121 0.000 2.838 257 T HA 0.332 4.683 4.350 0.002 0.000 0.292 257 T C 1.418 176.141 174.700 0.038 0.000 1.113 257 T CA -0.220 61.919 62.100 0.065 0.000 1.008 257 T CB 1.891 70.785 68.868 0.044 0.000 1.259 257 T HN 0.141 nan 8.240 nan 0.000 0.520 258 T N -1.303 113.264 114.554 0.022 0.000 3.072 258 T HA -0.016 4.335 4.350 0.002 0.000 0.266 258 T C 1.166 175.871 174.700 0.008 0.000 1.127 258 T CA 0.582 62.689 62.100 0.011 0.000 1.107 258 T CB -0.278 68.593 68.868 0.006 0.000 0.910 258 T HN 0.519 nan 8.240 nan 0.000 0.513 259 Q N 1.138 120.943 119.800 0.008 0.000 2.280 259 Q HA 0.167 4.508 4.340 0.002 0.000 0.201 259 Q C 0.084 176.080 176.000 -0.006 0.000 0.890 259 Q CA 0.098 55.901 55.803 -0.000 0.000 0.947 259 Q CB 0.069 28.805 28.738 -0.004 0.000 1.081 259 Q HN 0.542 nan 8.270 nan 0.000 0.502 260 D N 2.270 122.671 120.400 0.001 0.000 2.551 260 D HA 0.020 4.661 4.640 0.002 0.000 0.223 260 D C -0.349 175.950 176.300 -0.002 0.000 1.144 260 D CA 0.142 54.138 54.000 -0.007 0.000 1.025 260 D CB 0.043 40.850 40.800 0.012 0.000 1.085 260 D HN 0.071 nan 8.370 nan 0.000 0.506 261 T N -0.815 113.737 114.554 -0.003 0.000 2.940 261 T HA 0.241 4.592 4.350 0.002 0.000 0.288 261 T C 1.122 175.826 174.700 0.008 0.000 1.045 261 T CA -0.948 61.152 62.100 0.001 0.000 1.018 261 T CB 1.351 70.219 68.868 0.000 0.000 1.151 261 T HN 0.047 nan 8.240 nan 0.000 0.529 262 L N 1.418 122.646 121.223 0.008 0.000 2.083 262 L HA 0.149 4.490 4.340 0.002 0.000 0.209 262 L C 2.690 179.575 176.870 0.024 0.000 1.083 262 L CA 2.383 57.233 54.840 0.017 0.000 0.752 262 L CB -1.473 40.593 42.059 0.012 0.000 0.899 262 L HN 0.932 nan 8.230 nan 0.000 0.433 263 A N -0.560 122.270 122.820 0.017 0.000 1.933 263 A HA -0.195 4.126 4.320 0.002 0.000 0.218 263 A C 1.950 179.552 177.584 0.031 0.000 1.175 263 A CA 1.835 53.883 52.037 0.019 0.000 0.628 263 A CB -0.669 18.338 19.000 0.011 0.000 0.814 263 A HN 0.616 nan 8.150 nan 0.000 0.444 264 N N -0.393 118.327 118.700 0.033 0.000 2.398 264 N HA -0.009 4.732 4.740 0.002 0.000 0.188 264 N C 1.312 176.887 175.510 0.107 0.000 1.122 264 N CA 0.994 54.073 53.050 0.050 0.000 0.866 264 N CB 0.137 38.634 38.487 0.015 0.000 0.970 264 N HN 0.707 nan 8.380 nan 0.000 0.462 265 S N -0.399 115.365 115.700 0.106 0.000 3.641 265 S HA 0.178 4.649 4.470 0.002 0.000 0.180 265 S C -0.071 174.597 174.600 0.115 0.000 0.854 265 S CA -0.209 58.101 58.200 0.183 0.000 1.343 265 S CB 0.478 63.747 63.200 0.115 0.000 0.685 265 S HN -0.025 nan 8.310 nan 0.000 0.724 266 D N 1.782 122.226 120.400 0.073 0.000 2.389 266 D HA 0.513 5.154 4.640 0.002 0.000 0.256 266 D C -2.428 173.896 176.300 0.040 0.000 1.239 266 D CA -2.348 51.676 54.000 0.040 0.000 0.925 266 D CB 1.593 42.418 40.800 0.042 0.000 1.145 266 D HN -0.031 nan 8.370 nan 0.000 0.542 267 P HA -0.106 nan 4.420 nan 0.000 0.221 267 P C 1.233 178.549 177.300 0.026 0.000 1.145 267 P CA 1.251 64.366 63.100 0.025 0.000 0.795 267 P CB 0.208 31.919 31.700 0.019 0.000 0.775 268 T N -5.630 108.940 114.554 0.027 0.000 3.067 268 T HA 0.201 4.552 4.350 0.002 0.000 0.257 268 T C 1.691 176.414 174.700 0.039 0.000 1.105 268 T CA 0.662 62.779 62.100 0.028 0.000 1.104 268 T CB -1.083 67.799 68.868 0.024 0.000 0.925 268 T HN 0.202 nan 8.240 nan 0.000 0.498 269 G N 1.412 110.241 108.800 0.049 0.000 2.166 269 G HA2 -0.360 3.601 3.960 0.002 0.000 0.260 269 G HA3 -0.360 3.601 3.960 0.002 0.000 0.260 269 G C 1.186 176.132 174.900 0.077 0.000 0.986 269 G CA 1.203 46.340 45.100 0.062 0.000 0.683 269 G HN 1.150 nan 8.290 nan 0.000 0.527 270 S N -0.971 114.776 115.700 0.078 0.000 2.382 270 S HA -0.152 4.319 4.470 0.002 0.000 0.228 270 S C 1.784 176.467 174.600 0.138 0.000 1.027 270 S CA 1.825 60.076 58.200 0.085 0.000 0.991 270 S CB -0.331 62.907 63.200 0.065 0.000 0.823 270 S HN 0.737 nan 8.310 nan 0.000 0.469 271 H N 2.205 121.305 119.070 0.050 0.000 2.326 271 H HA 0.295 4.852 4.556 0.001 0.000 0.301 271 H C 2.331 177.782 175.328 0.205 0.000 1.081 271 H CA 1.566 57.676 56.048 0.102 0.000 1.334 271 H CB -0.900 28.897 29.762 0.058 0.000 1.385 271 H HN 0.467 nan 8.280 nan 0.000 0.504 272 A N 0.866 123.769 122.820 0.139 0.000 1.978 272 A HA -0.217 4.104 4.320 0.002 0.000 0.220 272 A C 2.302 179.964 177.584 0.130 0.000 1.170 272 A CA 1.855 53.944 52.037 0.086 0.000 0.636 272 A CB -0.628 18.398 19.000 0.043 0.000 0.810 272 A HN 0.513 nan 8.150 nan 0.000 0.448 273 K N 0.120 120.577 120.400 0.094 0.000 2.103 273 K HA -0.213 4.108 4.320 0.002 0.000 0.207 273 K C 1.905 178.532 176.600 0.045 0.000 1.048 273 K CA 1.806 58.133 56.287 0.066 0.000 0.930 273 K CB -0.178 32.352 32.500 0.049 0.000 0.716 273 K HN 0.525 nan 8.250 nan 0.000 0.444 274 K N -0.291 120.117 120.400 0.013 0.000 2.032 274 K HA -0.147 4.174 4.320 0.002 0.000 0.209 274 K C 1.990 178.479 176.600 -0.184 0.000 1.048 274 K CA 1.849 58.062 56.287 -0.123 0.000 0.927 274 K CB -0.271 32.068 32.500 -0.268 0.000 0.712 274 K HN 0.099 nan 8.250 nan 0.000 0.441 275 F N 1.261 121.123 119.950 -0.147 0.000 2.234 275 F HA -0.130 4.398 4.527 0.002 0.000 0.299 275 F C 2.527 178.300 175.800 -0.045 0.000 1.087 275 F CA 1.071 59.000 58.000 -0.118 0.000 1.340 275 F CB -0.761 38.151 39.000 -0.147 0.000 1.031 275 F HN -0.013 nan 8.300 nan 0.000 0.500 276 T N -0.741 113.903 114.554 0.149 0.000 2.777 276 T HA -0.183 4.168 4.350 0.002 0.000 0.266 276 T C 1.912 176.652 174.700 0.066 0.000 1.040 276 T CA 1.260 63.422 62.100 0.103 0.000 1.141 276 T CB -0.262 68.654 68.868 0.080 0.000 0.868 276 T HN 0.311 nan 8.240 nan 0.000 0.444 277 Q N 0.137 119.955 119.800 0.030 0.000 2.119 277 Q HA -0.014 4.327 4.340 0.002 0.000 0.201 277 Q C 2.329 178.333 176.000 0.006 0.000 0.972 277 Q CA 0.924 56.731 55.803 0.007 0.000 0.847 277 Q CB -0.295 28.438 28.738 -0.009 0.000 0.903 277 Q HN 0.325 nan 8.270 nan 0.000 0.433 278 L N 0.308 121.526 121.223 -0.009 0.000 2.056 278 L HA -0.028 4.313 4.340 0.002 0.000 0.207 278 L C 2.053 178.976 176.870 0.089 0.000 1.078 278 L CA 2.240 57.083 54.840 0.005 0.000 0.749 278 L CB -0.966 41.047 42.059 -0.075 0.000 0.901 278 L HN 0.143 nan 8.230 nan 0.000 0.433 279 G N -0.406 108.462 108.800 0.113 0.000 2.422 279 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 279 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 279 G C 1.561 176.598 174.900 0.229 0.000 1.146 279 G CA 0.963 46.186 45.100 0.204 0.000 0.769 279 G HN 0.418 nan 8.290 nan 0.000 0.547 280 L N 1.293 122.588 121.223 0.120 0.000 2.027 280 L HA 0.237 4.578 4.340 0.002 0.000 0.206 280 L C 3.059 179.930 176.870 0.001 0.000 1.074 280 L CA 2.076 56.950 54.840 0.058 0.000 0.745 280 L CB -0.801 41.271 42.059 0.021 0.000 0.898 280 L HN 0.216 nan 8.230 nan 0.000 0.433 281 A N -1.103 121.706 122.820 -0.019 0.000 1.908 281 A HA -0.313 4.008 4.320 0.002 0.000 0.218 281 A C 2.325 179.941 177.584 0.053 0.000 1.181 281 A CA 2.001 53.976 52.037 -0.103 0.000 0.627 281 A CB -1.315 17.624 19.000 -0.101 0.000 0.818 281 A HN 0.676 nan 8.150 nan 0.000 0.445 282 Y N 0.735 121.063 120.300 0.046 0.000 2.128 282 Y HA -0.117 4.434 4.550 0.001 0.000 0.284 282 Y C 2.596 178.568 175.900 0.119 0.000 1.154 282 Y CA 1.408 59.598 58.100 0.151 0.000 1.149 282 Y CB -0.771 37.804 38.460 0.191 0.000 0.976 282 Y HN 0.296 nan 8.280 nan 0.000 0.505 283 A N 0.711 123.469 122.820 -0.102 0.000 1.908 283 A HA -0.176 4.145 4.320 0.002 0.000 0.218 283 A C 2.355 179.848 177.584 -0.152 0.000 1.181 283 A CA 2.168 54.074 52.037 -0.218 0.000 0.627 283 A CB -1.176 17.814 19.000 -0.016 0.000 0.818 283 A HN 0.608 nan 8.150 nan 0.000 0.445 284 I N -0.793 119.666 120.570 -0.184 0.000 2.163 284 I HA -0.183 3.988 4.170 0.002 0.000 0.240 284 I C 2.593 178.692 176.117 -0.030 0.000 1.081 284 I CA 1.228 62.398 61.300 -0.216 0.000 1.353 284 I CB -0.425 37.368 38.000 -0.345 0.000 1.054 284 I HN 0.293 nan 8.210 nan 0.000 0.407 285 E N 0.533 120.727 120.200 -0.009 0.000 2.031 285 E HA -0.182 4.169 4.350 0.002 0.000 0.193 285 E C 2.240 178.882 176.600 0.070 0.000 0.994 285 E CA 1.322 57.774 56.400 0.087 0.000 0.800 285 E CB -0.209 29.623 29.700 0.221 0.000 0.752 285 E HN 0.364 nan 8.360 nan 0.000 0.447 286 M N -0.285 119.315 119.600 0.000 0.000 2.319 286 M HA -0.015 4.466 4.480 0.002 0.000 0.265 286 M C 2.179 178.407 176.300 -0.120 0.000 1.068 286 M CA 1.032 56.268 55.300 -0.107 0.000 1.118 286 M CB -1.002 31.426 32.600 -0.287 0.000 1.395 286 M HN 0.087 nan 8.290 nan 0.000 0.435 287 G N -1.237 107.521 108.800 -0.070 0.000 2.572 287 G HA2 -0.053 3.908 3.960 0.002 0.000 0.216 287 G HA3 -0.053 3.908 3.960 0.002 0.000 0.216 287 G C 1.410 176.332 174.900 0.036 0.000 1.133 287 G CA 0.350 45.454 45.100 0.006 0.000 0.791 287 G HN 0.469 nan 8.290 nan 0.000 0.538 288 S N 0.033 115.778 115.700 0.075 0.000 2.577 288 S HA 0.593 5.064 4.470 0.002 0.000 0.219 288 S C 0.769 175.367 174.600 -0.003 0.000 0.962 288 S CA 0.120 58.348 58.200 0.047 0.000 0.921 288 S CB 0.498 63.754 63.200 0.094 0.000 0.789 288 S HN 0.573 nan 8.310 nan 0.000 0.497 289 A N 1.685 124.491 122.820 -0.023 0.000 2.356 289 A HA 0.812 5.133 4.320 0.002 0.000 0.323 289 A C 0.176 177.724 177.584 -0.060 0.000 1.119 289 A CA -0.617 51.400 52.037 -0.033 0.000 0.790 289 A CB 1.139 20.124 19.000 -0.025 0.000 1.273 289 A HN 0.270 nan 8.150 nan 0.000 0.452 290 T N -2.049 112.472 114.554 -0.054 0.000 2.841 290 T HA 0.888 5.239 4.350 0.002 0.000 0.296 290 T C 0.191 174.861 174.700 -0.049 0.000 1.166 290 T CA -0.051 62.012 62.100 -0.062 0.000 1.007 290 T CB 1.182 70.011 68.868 -0.064 0.000 1.253 290 T HN 2.696 nan 8.240 nan 0.000 0.511 291 G N 0.000 108.772 108.800 -0.047 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 45.079 45.100 -0.034 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925