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 3h6f_1_U DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAXXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 9 P HA 0.012 nan 4.420 nan 0.000 0.225 9 P C 1.118 178.429 177.300 0.019 0.000 1.148 9 P CA 0.839 63.945 63.100 0.009 0.000 0.779 9 P CB 0.159 31.866 31.700 0.012 0.000 0.780 10 E N -0.915 119.298 120.200 0.022 0.000 2.307 10 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 10 E C 1.867 178.486 176.600 0.032 0.000 0.975 10 E CA 0.218 56.637 56.400 0.032 0.000 0.878 10 E CB 0.193 29.910 29.700 0.028 0.000 0.845 10 E HN 0.021 nan 8.360 nan 0.000 0.488 11 Q N 0.505 120.317 119.800 0.020 0.000 2.123 11 Q HA 0.009 4.348 4.340 -0.001 0.000 0.199 11 Q C 1.775 177.781 176.000 0.011 0.000 0.966 11 Q CA 1.593 57.406 55.803 0.016 0.000 0.845 11 Q CB -0.135 28.608 28.738 0.009 0.000 0.907 11 Q HN 0.260 nan 8.270 nan 0.000 0.439 12 A N 0.018 122.837 122.820 -0.000 0.000 1.898 12 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 12 A C 2.039 179.606 177.584 -0.028 0.000 1.181 12 A CA 1.500 53.522 52.037 -0.025 0.000 0.620 12 A CB -0.497 18.481 19.000 -0.038 0.000 0.819 12 A HN 0.411 nan 8.150 nan 0.000 0.442 13 M N -1.043 118.568 119.600 0.018 0.000 2.159 13 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 13 M C 2.278 178.669 176.300 0.152 0.000 1.063 13 M CA 1.409 56.766 55.300 0.095 0.000 1.110 13 M CB -0.810 31.870 32.600 0.134 0.000 1.374 13 M HN 0.454 nan 8.290 nan 0.000 0.411 14 R N -0.187 120.371 120.500 0.097 0.000 2.093 14 R HA -0.077 4.263 4.340 -0.001 0.000 0.224 14 R C 1.908 178.252 176.300 0.074 0.000 1.101 14 R CA 0.973 57.131 56.100 0.097 0.000 0.979 14 R CB 0.098 30.437 30.300 0.065 0.000 0.877 14 R HN 0.446 nan 8.270 nan 0.000 0.441 15 E N -0.272 119.949 120.200 0.036 0.000 2.152 15 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 15 E C 2.063 178.661 176.600 -0.004 0.000 0.983 15 E CA 0.780 57.185 56.400 0.010 0.000 0.818 15 E CB 0.133 29.829 29.700 -0.007 0.000 0.758 15 E HN 0.242 nan 8.360 nan 0.000 0.467 16 R N 0.185 120.673 120.500 -0.019 0.000 2.073 16 R HA -0.028 4.312 4.340 -0.001 0.000 0.229 16 R C 2.573 178.923 176.300 0.083 0.000 1.120 16 R CA 1.039 57.097 56.100 -0.070 0.000 0.967 16 R CB -0.243 29.848 30.300 -0.348 0.000 0.862 16 R HN -0.030 nan 8.270 nan 0.000 0.436 17 S N 0.439 116.284 115.700 0.243 0.000 2.399 17 S HA -0.160 4.310 4.470 -0.001 0.000 0.231 17 S C 1.725 176.320 174.600 -0.009 0.000 1.022 17 S CA 1.366 59.744 58.200 0.296 0.000 0.983 17 S CB 0.010 63.455 63.200 0.409 0.000 0.803 17 S HN 0.188 nan 8.310 nan 0.000 0.480 18 E N 0.966 121.173 120.200 0.013 0.000 2.112 18 E HA 0.090 4.439 4.350 -0.001 0.000 0.190 18 E C 1.920 178.482 176.600 -0.064 0.000 0.979 18 E CA 0.586 56.972 56.400 -0.023 0.000 0.814 18 E CB -0.390 29.313 29.700 0.005 0.000 0.762 18 E HN 0.501 nan 8.360 nan 0.000 0.460 19 L N -0.377 120.813 121.223 -0.056 0.000 2.083 19 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 19 L C 2.091 178.905 176.870 -0.092 0.000 1.083 19 L CA 1.536 56.343 54.840 -0.055 0.000 0.752 19 L CB -0.240 41.797 42.059 -0.038 0.000 0.899 19 L HN 0.230 nan 8.230 nan 0.000 0.433 20 A N -0.536 122.179 122.820 -0.176 0.000 1.874 20 A HA -0.198 4.122 4.320 -0.001 0.000 0.214 20 A C 2.400 179.774 177.584 -0.350 0.000 1.189 20 A CA 1.278 53.144 52.037 -0.286 0.000 0.615 20 A CB -0.545 18.157 19.000 -0.496 0.000 0.830 20 A HN 0.398 nan 8.150 nan 0.000 0.443 21 R N 0.013 120.256 120.500 -0.428 0.000 2.096 21 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 21 R C 1.918 178.168 176.300 -0.082 0.000 1.127 21 R CA 1.681 57.648 56.100 -0.221 0.000 0.968 21 R CB -0.183 30.044 30.300 -0.121 0.000 0.861 21 R HN 0.492 nan 8.270 nan 0.000 0.440 22 K N -1.116 119.241 120.400 -0.073 0.000 2.155 22 K HA -0.030 4.290 4.320 -0.001 0.000 0.203 22 K C 1.940 178.529 176.600 -0.019 0.000 1.052 22 K CA 1.120 57.388 56.287 -0.031 0.000 0.948 22 K CB -0.055 32.430 32.500 -0.025 0.000 0.728 22 K HN 0.298 nan 8.250 nan 0.000 0.448 23 G N 1.159 109.942 108.800 -0.029 0.000 2.421 23 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 23 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 23 G C 1.454 176.366 174.900 0.019 0.000 1.143 23 G CA 0.359 45.457 45.100 -0.004 0.000 0.784 23 G HN 0.114 nan 8.290 nan 0.000 0.541 24 I N 1.159 121.738 120.570 0.014 0.000 2.406 24 I HA -0.019 4.151 4.170 -0.001 0.000 0.249 24 I C 3.146 179.287 176.117 0.039 0.000 1.122 24 I CA 0.778 62.104 61.300 0.044 0.000 1.431 24 I CB -0.057 37.978 38.000 0.059 0.000 1.087 24 I HN 0.199 nan 8.210 nan 0.000 0.424 25 A N 0.710 123.545 122.820 0.025 0.000 2.015 25 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 25 A C 2.309 179.907 177.584 0.024 0.000 1.163 25 A CA 1.277 53.329 52.037 0.025 0.000 0.646 25 A CB -0.446 18.564 19.000 0.017 0.000 0.806 25 A HN 0.306 nan 8.150 nan 0.000 0.448 26 R N -0.859 119.656 120.500 0.024 0.000 2.276 26 R HA 0.300 4.640 4.340 -0.001 0.000 0.196 26 R C 0.757 177.078 176.300 0.035 0.000 0.961 26 R CA 0.418 56.533 56.100 0.025 0.000 1.024 26 R CB -0.005 30.306 30.300 0.019 0.000 0.940 26 R HN 0.480 nan 8.270 nan 0.000 0.480 27 A N 0.901 123.749 122.820 0.047 0.000 2.264 27 A HA 0.368 4.687 4.320 -0.001 0.000 0.304 27 A C -0.425 177.192 177.584 0.054 0.000 1.100 27 A CA -0.562 51.513 52.037 0.064 0.000 0.839 27 A CB 0.620 19.677 19.000 0.095 0.000 1.121 27 A HN 0.084 nan 8.150 nan 0.000 0.496 28 K N 0.431 120.866 120.400 0.059 0.000 2.276 28 K HA 0.330 4.649 4.320 -0.001 0.000 0.259 28 K C -0.031 176.590 176.600 0.036 0.000 1.001 28 K CA 0.107 56.421 56.287 0.045 0.000 0.927 28 K CB 0.444 32.973 32.500 0.047 0.000 0.969 28 K HN 0.623 nan 8.250 nan 0.000 0.490 29 S N 0.575 116.291 115.700 0.027 0.000 2.616 29 S HA 0.421 4.891 4.470 -0.001 0.000 0.277 29 S C -0.655 173.955 174.600 0.017 0.000 1.234 29 S CA -0.953 57.259 58.200 0.020 0.000 1.028 29 S CB 1.263 64.475 63.200 0.020 0.000 0.988 29 S HN 0.274 nan 8.310 nan 0.000 0.522 30 V N 2.349 122.270 119.914 0.012 0.000 2.760 30 V HA 0.652 4.772 4.120 -0.001 0.000 0.309 30 V C -0.520 175.600 176.094 0.044 0.000 1.077 30 V CA -0.872 61.441 62.300 0.021 0.000 0.910 30 V CB 1.677 33.487 31.823 -0.021 0.000 1.008 30 V HN 0.768 nan 8.190 nan 0.000 0.424 31 V N 0.777 120.734 119.914 0.072 0.000 2.735 31 V HA 1.054 5.174 4.120 -0.001 0.000 0.310 31 V C -0.171 175.993 176.094 0.117 0.000 1.061 31 V CA -0.858 61.490 62.300 0.082 0.000 0.913 31 V CB 1.724 33.575 31.823 0.046 0.000 1.005 31 V HN 1.312 nan 8.190 nan 0.000 0.428 32 A N 5.311 128.193 122.820 0.104 0.000 2.353 32 A HA 0.945 5.264 4.320 -0.001 0.000 0.299 32 A C -0.964 176.637 177.584 0.029 0.000 1.089 32 A CA -0.590 51.462 52.037 0.025 0.000 0.736 32 A CB 1.255 20.293 19.000 0.063 0.000 1.195 32 A HN 1.911 nan 8.150 nan 0.000 0.447 33 L N 0.171 121.400 121.223 0.010 0.000 2.422 33 L HA 0.962 5.302 4.340 -0.001 0.000 0.264 33 L C 0.058 177.018 176.870 0.151 0.000 0.984 33 L CA -0.884 54.039 54.840 0.138 0.000 0.819 33 L CB 1.397 43.614 42.059 0.262 0.000 1.330 33 L HN 0.814 nan 8.230 nan 0.000 0.410 34 A N 1.826 124.773 122.820 0.212 0.000 2.425 34 A HA 0.604 4.923 4.320 -0.001 0.000 0.249 34 A C -0.719 177.030 177.584 0.275 0.000 1.084 34 A CA 0.234 52.377 52.037 0.177 0.000 0.781 34 A CB -0.117 18.987 19.000 0.174 0.000 1.019 34 A HN 1.130 nan 8.150 nan 0.000 0.490 35 Y N -1.028 119.306 120.300 0.056 0.000 2.705 35 Y HA 0.643 5.193 4.550 -0.001 0.000 0.332 35 Y C 0.925 176.828 175.900 0.005 0.000 1.157 35 Y CA -0.399 57.710 58.100 0.016 0.000 1.091 35 Y CB 0.827 39.282 38.460 -0.008 0.000 1.301 35 Y HN 0.679 nan 8.280 nan 0.000 0.488 36 A N 0.733 123.705 122.820 0.253 0.000 1.940 36 A HA 0.036 4.356 4.320 -0.001 0.000 0.219 36 A C 1.839 179.320 177.584 -0.173 0.000 1.176 36 A CA 1.953 54.031 52.037 0.068 0.000 0.631 36 A CB -1.596 17.501 19.000 0.162 0.000 0.814 36 A HN 1.259 nan 8.150 nan 0.000 0.446 37 G N -2.378 106.103 108.800 -0.532 0.000 3.042 37 G HA2 0.467 4.427 3.960 -0.001 0.000 0.212 37 G HA3 0.467 4.427 3.960 -0.001 0.000 0.212 37 G C 0.672 175.048 174.900 -0.873 0.000 1.166 37 G CA 0.754 45.526 45.100 -0.546 0.000 0.767 37 G HN 1.443 nan 8.290 nan 0.000 0.546 38 G N -1.284 106.794 108.800 -1.202 0.000 2.292 38 G HA2 0.195 4.155 3.960 -0.001 0.000 0.194 38 G HA3 0.195 4.155 3.960 -0.001 0.000 0.194 38 G C -1.449 173.136 174.900 -0.526 0.000 1.329 38 G CA -0.065 44.663 45.100 -0.619 0.000 1.100 38 G HN 0.554 nan 8.290 nan 0.000 0.470 39 V N 0.783 120.562 119.914 -0.225 0.000 2.667 39 V HA 0.771 4.891 4.120 -0.001 0.000 0.308 39 V C -0.502 175.551 176.094 -0.068 0.000 1.048 39 V CA -0.618 61.595 62.300 -0.146 0.000 0.928 39 V CB 1.567 33.229 31.823 -0.269 0.000 1.004 39 V HN 0.998 nan 8.190 nan 0.000 0.444 40 L N 4.267 125.447 121.223 -0.071 0.000 2.341 40 L HA 0.710 5.050 4.340 -0.001 0.000 0.278 40 L C -1.374 175.357 176.870 -0.231 0.000 1.005 40 L CA 0.071 54.878 54.840 -0.054 0.000 0.818 40 L CB 1.347 43.435 42.059 0.049 0.000 1.259 40 L HN 0.439 nan 8.230 nan 0.000 0.418 41 F N 4.753 124.755 119.950 0.087 0.000 2.449 41 F HA 0.679 5.206 4.527 -0.001 0.000 0.342 41 F C -0.246 175.581 175.800 0.046 0.000 1.127 41 F CA -0.681 57.364 58.000 0.075 0.000 0.975 41 F CB 2.037 41.102 39.000 0.110 0.000 1.146 41 F HN 0.147 nan 8.300 nan 0.000 0.444 42 V N 2.908 122.946 119.914 0.208 0.000 2.588 42 V HA 0.899 5.019 4.120 -0.001 0.000 0.304 42 V C -0.632 175.523 176.094 0.101 0.000 1.042 42 V CA -0.781 61.591 62.300 0.120 0.000 0.877 42 V CB 1.685 33.546 31.823 0.064 0.000 0.996 42 V HN 0.892 nan 8.190 nan 0.000 0.425 43 A N 3.115 125.983 122.820 0.080 0.000 2.515 43 A HA 0.741 5.060 4.320 -0.001 0.000 0.298 43 A C -0.668 176.944 177.584 0.046 0.000 1.059 43 A CA -0.624 51.447 52.037 0.056 0.000 0.698 43 A CB 1.590 20.620 19.000 0.050 0.000 1.289 43 A HN 0.807 nan 8.150 nan 0.000 0.404 44 E N 1.285 121.508 120.200 0.037 0.000 1.996 44 E HA 0.282 4.632 4.350 -0.001 0.000 0.280 44 E C -0.956 175.668 176.600 0.040 0.000 1.092 44 E CA -0.114 56.306 56.400 0.033 0.000 0.862 44 E CB 0.183 29.899 29.700 0.027 0.000 1.066 44 E HN 0.497 nan 8.360 nan 0.000 0.396 45 N N 5.519 124.243 118.700 0.040 0.000 2.558 45 N HA 0.207 4.947 4.740 -0.001 0.000 0.285 45 N C -2.213 173.314 175.510 0.028 0.000 1.112 45 N CA -1.635 51.440 53.050 0.043 0.000 0.857 45 N CB 1.624 40.148 38.487 0.061 0.000 1.376 45 N HN 0.198 nan 8.380 nan 0.000 0.526 46 P HA -0.031 nan 4.420 nan 0.000 0.222 46 P C 0.286 177.586 177.300 -0.000 0.000 1.153 46 P CA 0.369 63.474 63.100 0.008 0.000 0.798 46 P CB 0.333 32.035 31.700 0.003 0.000 0.796 47 S N 0.008 115.703 115.700 -0.008 0.000 2.564 47 S HA 0.121 4.591 4.470 -0.001 0.000 0.278 47 S C 1.187 175.782 174.600 -0.009 0.000 1.333 47 S CA -0.436 57.748 58.200 -0.026 0.000 1.048 47 S CB 0.503 63.664 63.200 -0.066 0.000 0.900 47 S HN -0.027 nan 8.310 nan 0.000 0.505 48 R N 2.220 122.713 120.500 -0.012 0.000 2.290 48 R HA 0.214 4.554 4.340 -0.001 0.000 0.197 48 R C 1.374 177.678 176.300 0.006 0.000 0.913 48 R CA 0.544 56.647 56.100 0.005 0.000 1.040 48 R CB 0.030 30.332 30.300 0.004 0.000 0.992 48 R HN 0.628 nan 8.270 nan 0.000 0.500 49 S N -0.078 115.611 115.700 -0.019 0.000 2.591 49 S HA 0.229 4.699 4.470 -0.001 0.000 0.235 49 S C 0.311 174.892 174.600 -0.032 0.000 1.074 49 S CA -0.167 58.021 58.200 -0.021 0.000 0.925 49 S CB 0.387 63.560 63.200 -0.044 0.000 0.818 49 S HN 0.111 nan 8.310 nan 0.000 0.535 50 L N 4.022 125.166 121.223 -0.131 0.000 2.433 50 L HA 0.239 4.579 4.340 -0.001 0.000 0.284 50 L C -0.121 176.783 176.870 0.057 0.000 1.120 50 L CA -0.287 54.397 54.840 -0.260 0.000 0.879 50 L CB 0.078 41.689 42.059 -0.747 0.000 1.232 50 L HN 0.204 nan 8.230 nan 0.000 0.454 51 Q N 3.622 123.591 119.800 0.282 0.000 2.288 51 Q HA 0.179 4.518 4.340 -0.001 0.000 0.254 51 Q C 0.152 176.435 176.000 0.472 0.000 0.932 51 Q CA -0.101 55.894 55.803 0.320 0.000 0.902 51 Q CB 1.852 30.746 28.738 0.260 0.000 1.203 51 Q HN 0.547 nan 8.270 nan 0.000 0.415 52 K N 1.148 121.722 120.400 0.289 0.000 2.367 52 K HA 0.301 4.620 4.320 -0.001 0.000 0.195 52 K C 0.342 176.950 176.600 0.013 0.000 1.060 52 K CA 0.319 56.687 56.287 0.136 0.000 1.022 52 K CB 0.777 33.291 32.500 0.023 0.000 0.894 52 K HN 0.454 nan 8.250 nan 0.000 0.540 53 I N 0.323 120.948 120.570 0.091 0.000 2.509 53 I HA 0.221 4.390 4.170 -0.001 0.000 0.293 53 I C -0.470 175.726 176.117 0.132 0.000 1.020 53 I CA -0.668 60.650 61.300 0.029 0.000 1.088 53 I CB 2.140 40.173 38.000 0.055 0.000 1.267 53 I HN -0.157 nan 8.210 nan 0.000 0.430 54 S N 3.625 119.316 115.700 -0.015 0.000 2.565 54 S HA 0.285 4.755 4.470 -0.001 0.000 0.269 54 S C -1.338 172.774 174.600 -0.814 0.000 1.153 54 S CA -0.733 57.257 58.200 -0.350 0.000 0.835 54 S CB 1.682 64.800 63.200 -0.136 0.000 1.122 54 S HN 0.674 nan 8.310 nan 0.000 0.462 55 E N 2.033 121.483 120.200 -1.251 0.000 2.338 55 E HA 0.355 4.704 4.350 -0.001 0.000 0.272 55 E C 0.142 176.561 176.600 -0.302 0.000 1.029 55 E CA -0.256 55.621 56.400 -0.872 0.000 0.872 55 E CB 0.629 29.918 29.700 -0.686 0.000 1.015 55 E HN 0.637 nan 8.360 nan 0.000 0.417 56 L N 3.546 124.724 121.223 -0.076 0.000 2.435 56 L HA 0.244 4.584 4.340 -0.001 0.000 0.195 56 L C 0.113 177.095 176.870 0.187 0.000 1.072 56 L CA 0.070 54.943 54.840 0.056 0.000 0.833 56 L CB 0.348 42.501 42.059 0.156 0.000 1.081 56 L HN 0.600 nan 8.230 nan 0.000 0.485 57 Y N -0.882 119.437 120.300 0.030 0.000 2.896 57 Y HA 0.142 4.692 4.550 -0.001 0.000 0.317 57 Y C 0.529 176.470 175.900 0.067 0.000 1.444 57 Y CA -0.987 57.142 58.100 0.049 0.000 1.084 57 Y CB 0.577 39.078 38.460 0.070 0.000 1.382 57 Y HN -0.072 nan 8.280 nan 0.000 0.471 58 D N 0.345 120.672 120.400 -0.122 0.000 2.230 58 D HA -0.194 4.446 4.640 -0.001 0.000 0.189 58 D C 1.078 177.422 176.300 0.074 0.000 1.006 58 D CA 1.967 55.946 54.000 -0.035 0.000 0.853 58 D CB 0.084 40.892 40.800 0.012 0.000 0.959 58 D HN 0.322 nan 8.370 nan 0.000 0.449 59 R N -0.225 120.333 120.500 0.096 0.000 2.509 59 R HA 0.273 4.612 4.340 -0.001 0.000 0.300 59 R C -0.363 176.027 176.300 0.150 0.000 0.985 59 R CA -0.137 55.998 56.100 0.060 0.000 1.092 59 R CB 0.498 30.717 30.300 -0.136 0.000 1.237 59 R HN 0.067 nan 8.270 nan 0.000 0.546 60 V N 0.104 120.148 119.914 0.216 0.000 2.513 60 V HA 0.753 4.872 4.120 -0.001 0.000 0.299 60 V C 0.520 176.782 176.094 0.280 0.000 1.035 60 V CA -0.950 61.503 62.300 0.255 0.000 0.889 60 V CB 1.911 33.885 31.823 0.252 0.000 0.988 60 V HN 0.282 nan 8.190 nan 0.000 0.440 61 G N 2.176 111.192 108.800 0.360 0.000 2.537 61 G HA2 0.754 4.713 3.960 -0.001 0.000 0.308 61 G HA3 0.754 4.713 3.960 -0.001 0.000 0.308 61 G C -1.861 173.205 174.900 0.277 0.000 1.237 61 G CA -0.540 44.772 45.100 0.352 0.000 0.968 61 G HN 0.511 nan 8.290 nan 0.000 0.481 62 F N 0.501 120.337 119.950 -0.190 0.000 2.576 62 F HA 0.778 5.305 4.527 -0.001 0.000 0.313 62 F C -0.284 175.245 175.800 -0.452 0.000 1.078 62 F CA -0.723 57.149 58.000 -0.213 0.000 0.921 62 F CB 2.352 41.265 39.000 -0.146 0.000 1.232 62 F HN 0.786 nan 8.300 nan 0.000 0.459 63 A N 3.634 125.915 122.820 -0.899 0.000 2.517 63 A HA 0.933 5.253 4.320 -0.001 0.000 0.297 63 A C -1.858 175.155 177.584 -0.953 0.000 1.050 63 A CA -0.077 51.524 52.037 -0.728 0.000 0.694 63 A CB 1.169 19.969 19.000 -0.334 0.000 1.277 63 A HN 1.624 nan 8.150 nan 0.000 0.400 64 A N 0.503 122.821 122.820 -0.837 0.000 2.556 64 A HA 1.016 5.335 4.320 -0.001 0.000 0.294 64 A C -0.473 176.683 177.584 -0.714 0.000 1.091 64 A CA -0.047 51.481 52.037 -0.848 0.000 0.704 64 A CB 1.489 19.853 19.000 -1.061 0.000 1.300 64 A HN 2.585 nan 8.150 nan 0.000 0.406 65 A N -0.071 122.487 122.820 -0.436 0.000 2.414 65 A HA 1.000 5.319 4.320 -0.001 0.000 0.306 65 A C 0.262 177.867 177.584 0.035 0.000 1.054 65 A CA 0.251 52.181 52.037 -0.179 0.000 0.724 65 A CB 1.225 20.180 19.000 -0.075 0.000 1.267 65 A HN 2.851 nan 8.150 nan 0.000 0.418 66 G N 0.664 109.598 108.800 0.222 0.000 2.260 66 G HA2 0.178 4.138 3.960 -0.001 0.000 0.250 66 G HA3 0.178 4.138 3.960 -0.001 0.000 0.250 66 G C -0.678 174.435 174.900 0.356 0.000 1.340 66 G CA -0.390 44.875 45.100 0.275 0.000 1.056 66 G HN 0.839 nan 8.290 nan 0.000 0.471 67 K N 0.374 120.886 120.400 0.187 0.000 2.383 67 K HA 0.426 4.745 4.320 -0.001 0.000 0.286 67 K C 1.198 177.639 176.600 -0.265 0.000 1.051 67 K CA -0.307 55.992 56.287 0.018 0.000 0.974 67 K CB 0.266 32.728 32.500 -0.062 0.000 0.968 67 K HN 0.407 nan 8.250 nan 0.000 0.475 68 F N 5.028 124.691 119.950 -0.478 0.000 2.043 68 F HA -0.326 4.200 4.527 -0.001 0.000 0.297 68 F C 1.549 176.850 175.800 -0.832 0.000 1.121 68 F CA 2.651 60.060 58.000 -0.984 0.000 1.199 68 F CB -0.362 38.390 39.000 -0.413 0.000 0.968 68 F HN 0.825 nan 8.300 nan 0.000 0.478 69 N N -0.620 117.824 118.700 -0.426 0.000 2.348 69 N HA -0.203 4.537 4.740 -0.001 0.000 0.185 69 N C 1.362 176.580 175.510 -0.488 0.000 1.019 69 N CA 1.627 54.433 53.050 -0.407 0.000 0.880 69 N CB -0.523 37.867 38.487 -0.160 0.000 0.965 69 N HN 0.531 nan 8.380 nan 0.000 0.437 70 E N -0.177 119.689 120.200 -0.558 0.000 2.140 70 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 70 E C 1.246 177.698 176.600 -0.246 0.000 0.973 70 E CA 0.712 56.761 56.400 -0.585 0.000 0.829 70 E CB -0.095 29.066 29.700 -0.898 0.000 0.781 70 E HN 0.645 nan 8.360 nan 0.000 0.466 71 F N 0.616 120.475 119.950 -0.151 0.000 2.512 71 F HA 0.172 4.699 4.527 -0.001 0.000 0.296 71 F C 1.575 177.326 175.800 -0.083 0.000 1.110 71 F CA 0.612 58.613 58.000 0.001 0.000 1.446 71 F CB -0.449 38.591 39.000 0.066 0.000 1.092 71 F HN -0.147 nan 8.300 nan 0.000 0.554 72 D N 0.918 121.031 120.400 -0.479 0.000 2.183 72 D HA -0.200 4.440 4.640 -0.001 0.000 0.203 72 D C 1.921 178.080 176.300 -0.234 0.000 0.969 72 D CA 1.290 55.014 54.000 -0.460 0.000 0.842 72 D CB -0.319 39.818 40.800 -1.104 0.000 0.957 72 D HN 0.344 nan 8.370 nan 0.000 0.484 73 N N -0.678 117.913 118.700 -0.182 0.000 2.396 73 N HA -0.037 4.703 4.740 -0.001 0.000 0.180 73 N C 1.451 176.993 175.510 0.052 0.000 1.028 73 N CA 0.677 53.698 53.050 -0.047 0.000 0.893 73 N CB -0.039 38.444 38.487 -0.006 0.000 0.967 73 N HN 0.234 nan 8.380 nan 0.000 0.440 74 L N -0.620 120.673 121.223 0.117 0.000 2.446 74 L HA 0.160 4.499 4.340 -0.001 0.000 0.219 74 L C 2.492 179.403 176.870 0.068 0.000 1.116 74 L CA 0.105 55.073 54.840 0.213 0.000 0.844 74 L CB -0.193 42.066 42.059 0.334 0.000 0.970 74 L HN 0.231 nan 8.230 nan 0.000 0.457 75 R N 0.477 120.858 120.500 -0.198 0.000 2.075 75 R HA -0.063 4.277 4.340 -0.001 0.000 0.226 75 R C 2.377 178.521 176.300 -0.260 0.000 1.114 75 R CA 0.887 56.636 56.100 -0.585 0.000 0.972 75 R CB 0.094 30.000 30.300 -0.657 0.000 0.869 75 R HN 0.246 nan 8.270 nan 0.000 0.437 76 R N -0.601 119.817 120.500 -0.136 0.000 2.081 76 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 76 R C 2.295 178.579 176.300 -0.027 0.000 1.131 76 R CA 1.357 57.415 56.100 -0.071 0.000 0.960 76 R CB -0.472 29.800 30.300 -0.047 0.000 0.856 76 R HN 0.332 nan 8.270 nan 0.000 0.436 77 G N 0.095 108.895 108.800 0.000 0.000 2.443 77 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 77 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.219 77 G C 1.405 176.309 174.900 0.007 0.000 1.131 77 G CA 0.762 45.874 45.100 0.020 0.000 0.775 77 G HN 0.450 nan 8.290 nan 0.000 0.547 78 G N 0.858 109.654 108.800 -0.006 0.000 2.396 78 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.214 78 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.214 78 G C 1.714 176.639 174.900 0.042 0.000 1.166 78 G CA 0.465 45.536 45.100 -0.048 0.000 0.793 78 G HN 0.416 nan 8.290 nan 0.000 0.533 79 I N 0.286 120.863 120.570 0.012 0.000 2.315 79 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 79 I C 2.805 178.958 176.117 0.059 0.000 1.117 79 I CA 1.247 62.569 61.300 0.037 0.000 1.404 79 I CB -0.048 37.943 38.000 -0.015 0.000 1.071 79 I HN 0.183 nan 8.210 nan 0.000 0.419 80 Q N 0.930 120.757 119.800 0.045 0.000 2.050 80 Q HA -0.256 4.084 4.340 -0.001 0.000 0.202 80 Q C 2.065 178.100 176.000 0.058 0.000 0.980 80 Q CA 2.024 57.853 55.803 0.043 0.000 0.840 80 Q CB -0.503 28.259 28.738 0.038 0.000 0.898 80 Q HN 0.478 nan 8.270 nan 0.000 0.424 81 F N 0.173 120.085 119.950 -0.064 0.000 2.084 81 F HA -0.060 4.466 4.527 -0.001 0.000 0.296 81 F C 1.978 177.728 175.800 -0.084 0.000 1.111 81 F CA 1.623 59.573 58.000 -0.083 0.000 1.224 81 F CB -0.741 38.171 39.000 -0.146 0.000 0.991 81 F HN 0.152 nan 8.300 nan 0.000 0.471 82 A N 0.019 122.842 122.820 0.005 0.000 1.908 82 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 82 A C 1.929 179.382 177.584 -0.217 0.000 1.181 82 A CA 2.187 54.119 52.037 -0.176 0.000 0.627 82 A CB -1.076 17.918 19.000 -0.010 0.000 0.818 82 A HN 0.466 nan 8.150 nan 0.000 0.445 83 D N -0.981 119.438 120.400 0.033 0.000 2.178 83 D HA -0.052 4.587 4.640 -0.001 0.000 0.202 83 D C 2.009 178.337 176.300 0.047 0.000 0.974 83 D CA 1.648 55.733 54.000 0.141 0.000 0.841 83 D CB -0.503 40.370 40.800 0.122 0.000 0.953 83 D HN 0.401 nan 8.370 nan 0.000 0.478 84 T N 0.810 115.326 114.554 -0.063 0.000 2.777 84 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 84 T C 1.928 176.581 174.700 -0.079 0.000 1.040 84 T CA 0.689 62.752 62.100 -0.062 0.000 1.141 84 T CB 0.186 68.982 68.868 -0.119 0.000 0.868 84 T HN 0.025 nan 8.240 nan 0.000 0.444 85 R N 0.808 121.150 120.500 -0.262 0.000 2.075 85 R HA 0.041 4.381 4.340 -0.001 0.000 0.232 85 R C 2.820 179.113 176.300 -0.011 0.000 1.126 85 R CA 1.405 57.396 56.100 -0.182 0.000 0.963 85 R CB -1.276 28.745 30.300 -0.465 0.000 0.858 85 R HN 0.483 nan 8.270 nan 0.000 0.435 86 G N -0.464 108.289 108.800 -0.079 0.000 2.432 86 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 86 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 86 G C 1.369 176.362 174.900 0.155 0.000 1.135 86 G CA 0.446 45.582 45.100 0.060 0.000 0.767 86 G HN 0.343 nan 8.290 nan 0.000 0.550 87 Y N 1.548 121.856 120.300 0.013 0.000 2.314 87 Y HA 0.311 4.861 4.550 -0.000 0.000 0.294 87 Y C 2.774 178.627 175.900 -0.079 0.000 1.119 87 Y CA 0.845 58.938 58.100 -0.012 0.000 1.179 87 Y CB -0.141 38.308 38.460 -0.018 0.000 1.025 87 Y HN 0.206 nan 8.280 nan 0.000 0.541 88 A N -1.362 121.368 122.820 -0.150 0.000 2.016 88 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 88 A C 0.947 178.126 177.584 -0.675 0.000 1.162 88 A CA 1.258 53.044 52.037 -0.419 0.000 0.662 88 A CB -0.555 18.213 19.000 -0.385 0.000 0.812 88 A HN 0.552 nan 8.150 nan 0.000 0.450 89 Y N -0.289 119.934 120.300 -0.127 0.000 2.844 89 Y HA 0.396 4.946 4.550 -0.001 0.000 0.130 89 Y C -0.131 175.721 175.900 -0.080 0.000 0.874 89 Y CA -0.108 57.932 58.100 -0.100 0.000 1.804 89 Y CB 0.086 38.493 38.460 -0.089 0.000 1.191 89 Y HN 0.361 nan 8.280 nan 0.000 0.336 90 D N -1.914 118.574 120.400 0.148 0.000 2.583 90 D HA 0.348 4.988 4.640 -0.001 0.000 0.248 90 D C -0.087 176.286 176.300 0.121 0.000 1.209 90 D CA -0.832 53.223 54.000 0.091 0.000 0.848 90 D CB 1.127 41.967 40.800 0.068 0.000 1.431 90 D HN 0.025 nan 8.370 nan 0.000 0.436 91 R N -0.494 120.106 120.500 0.168 0.000 2.152 91 R HA -0.021 4.318 4.340 -0.001 0.000 0.232 91 R C 1.805 178.269 176.300 0.274 0.000 1.117 91 R CA 0.809 57.093 56.100 0.307 0.000 0.981 91 R CB -0.112 30.387 30.300 0.331 0.000 0.870 91 R HN 0.409 nan 8.270 nan 0.000 0.451 92 R N 0.932 121.527 120.500 0.159 0.000 2.276 92 R HA -0.111 4.228 4.340 -0.001 0.000 0.203 92 R C 1.335 177.686 176.300 0.085 0.000 1.017 92 R CA 1.127 57.303 56.100 0.128 0.000 1.010 92 R CB 0.000 30.295 30.300 -0.009 0.000 0.900 92 R HN 0.131 nan 8.270 nan 0.000 0.469 93 D N -0.530 119.890 120.400 0.033 0.000 2.178 93 D HA -0.092 4.548 4.640 -0.001 0.000 0.202 93 D C -0.095 176.166 176.300 -0.066 0.000 0.974 93 D CA 0.588 54.563 54.000 -0.041 0.000 0.841 93 D CB 0.294 41.046 40.800 -0.080 0.000 0.953 93 D HN -0.052 nan 8.370 nan 0.000 0.478 94 V N 1.840 121.691 119.914 -0.105 0.000 2.397 94 V HA 0.273 4.393 4.120 -0.001 0.000 0.262 94 V C 0.643 176.739 176.094 0.003 0.000 1.047 94 V CA 0.276 62.474 62.300 -0.170 0.000 1.003 94 V CB 0.189 31.648 31.823 -0.608 0.000 1.037 94 V HN 0.333 nan 8.190 nan 0.000 0.480 95 T N 1.482 116.050 114.554 0.024 0.000 2.926 95 T HA 0.600 4.950 4.350 -0.001 0.000 0.289 95 T C 1.256 175.993 174.700 0.061 0.000 1.054 95 T CA -0.009 62.134 62.100 0.072 0.000 1.015 95 T CB 1.873 70.776 68.868 0.059 0.000 1.167 95 T HN 0.498 nan 8.240 nan 0.000 0.526 96 G N -0.233 108.630 108.800 0.104 0.000 2.408 96 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.217 96 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.217 96 G C 1.474 176.263 174.900 -0.184 0.000 1.150 96 G CA 0.457 45.623 45.100 0.110 0.000 0.776 96 G HN 0.800 nan 8.290 nan 0.000 0.542 97 R N 0.017 120.376 120.500 -0.236 0.000 2.091 97 R HA -0.096 4.243 4.340 -0.001 0.000 0.238 97 R C 2.554 178.676 176.300 -0.297 0.000 1.136 97 R CA 1.834 57.664 56.100 -0.450 0.000 0.959 97 R CB -0.309 29.896 30.300 -0.158 0.000 0.856 97 R HN 0.498 nan 8.270 nan 0.000 0.437 98 Q N 0.251 119.964 119.800 -0.146 0.000 2.016 98 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 98 Q C 2.230 178.145 176.000 -0.142 0.000 0.978 98 Q CA 1.476 57.223 55.803 -0.093 0.000 0.833 98 Q CB -0.013 28.726 28.738 0.003 0.000 0.895 98 Q HN 0.370 nan 8.270 nan 0.000 0.427 99 L N 0.002 121.166 121.223 -0.099 0.000 2.141 99 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 99 L C 2.446 179.244 176.870 -0.121 0.000 1.094 99 L CA 0.965 55.718 54.840 -0.144 0.000 0.763 99 L CB -0.419 41.665 42.059 0.041 0.000 0.908 99 L HN 0.273 nan 8.230 nan 0.000 0.437 100 A N -0.218 122.538 122.820 -0.106 0.000 1.898 100 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 100 A C 2.126 179.644 177.584 -0.110 0.000 1.181 100 A CA 1.783 53.774 52.037 -0.078 0.000 0.620 100 A CB -0.565 18.186 19.000 -0.414 0.000 0.819 100 A HN 0.398 nan 8.150 nan 0.000 0.442 101 N N 0.165 118.742 118.700 -0.205 0.000 2.166 101 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 101 N C 1.560 176.940 175.510 -0.217 0.000 1.019 101 N CA 1.550 54.489 53.050 -0.184 0.000 0.856 101 N CB -0.284 38.092 38.487 -0.186 0.000 0.993 101 N HN 0.200 nan 8.380 nan 0.000 0.426 102 V N 0.121 119.823 119.914 -0.353 0.000 2.667 102 V HA -0.153 3.966 4.120 -0.001 0.000 0.252 102 V C 1.505 177.374 176.094 -0.376 0.000 1.065 102 V CA 1.094 63.081 62.300 -0.522 0.000 1.083 102 V CB -0.571 30.627 31.823 -1.041 0.000 0.692 102 V HN 0.252 nan 8.190 nan 0.000 0.468 103 Y N 0.288 120.476 120.300 -0.187 0.000 2.314 103 Y HA 0.115 4.665 4.550 -0.001 0.000 0.294 103 Y C 2.465 178.311 175.900 -0.091 0.000 1.119 103 Y CA 0.553 58.593 58.100 -0.100 0.000 1.179 103 Y CB -0.898 37.550 38.460 -0.021 0.000 1.025 103 Y HN 0.170 nan 8.280 nan 0.000 0.541 104 A N 0.001 122.850 122.820 0.050 0.000 1.908 104 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 104 A C 2.122 179.678 177.584 -0.046 0.000 1.181 104 A CA 1.733 53.759 52.037 -0.019 0.000 0.627 104 A CB -0.479 18.491 19.000 -0.051 0.000 0.818 104 A HN 0.328 nan 8.150 nan 0.000 0.445 105 Q N -0.471 119.285 119.800 -0.073 0.000 2.119 105 Q HA -0.096 4.244 4.340 -0.001 0.000 0.201 105 Q C 2.201 178.164 176.000 -0.063 0.000 0.972 105 Q CA 1.982 57.739 55.803 -0.077 0.000 0.847 105 Q CB -1.131 27.539 28.738 -0.114 0.000 0.903 105 Q HN 0.710 nan 8.270 nan 0.000 0.433 106 T N 1.727 116.243 114.554 -0.063 0.000 2.737 106 T HA -0.036 4.313 4.350 -0.001 0.000 0.265 106 T C 2.134 176.797 174.700 -0.062 0.000 1.038 106 T CA 0.826 62.890 62.100 -0.060 0.000 1.144 106 T CB -0.254 68.588 68.868 -0.044 0.000 0.866 106 T HN 0.124 nan 8.240 nan 0.000 0.434 107 L N 0.886 122.092 121.223 -0.030 0.000 2.093 107 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 107 L C 3.006 179.895 176.870 0.033 0.000 1.085 107 L CA 1.168 55.994 54.840 -0.023 0.000 0.755 107 L CB -0.947 41.125 42.059 0.022 0.000 0.904 107 L HN 0.358 nan 8.230 nan 0.000 0.435 108 G N -0.792 108.011 108.800 0.006 0.000 2.440 108 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 108 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 108 G C 1.612 176.565 174.900 0.089 0.000 1.154 108 G CA 1.380 46.502 45.100 0.036 0.000 0.767 108 G HN 0.273 nan 8.290 nan 0.000 0.552 109 T N 1.034 115.605 114.554 0.028 0.000 2.857 109 T HA 0.033 4.382 4.350 -0.001 0.000 0.266 109 T C 2.399 177.110 174.700 0.019 0.000 1.048 109 T CA 0.690 62.800 62.100 0.017 0.000 1.139 109 T CB -0.095 68.762 68.868 -0.018 0.000 0.874 109 T HN 0.244 nan 8.240 nan 0.000 0.455 110 I N 0.262 120.826 120.570 -0.010 0.000 2.252 110 I HA -0.109 4.061 4.170 -0.001 0.000 0.245 110 I C 2.053 178.211 176.117 0.068 0.000 1.102 110 I CA 1.223 62.497 61.300 -0.042 0.000 1.385 110 I CB -0.341 37.512 38.000 -0.244 0.000 1.064 110 I HN 0.156 nan 8.210 nan 0.000 0.414 111 F N 1.415 121.358 119.950 -0.010 0.000 2.202 111 F HA -0.244 4.282 4.527 -0.001 0.000 0.301 111 F C 2.366 178.185 175.800 0.031 0.000 1.082 111 F CA 1.901 59.927 58.000 0.043 0.000 1.313 111 F CB -0.238 38.802 39.000 0.066 0.000 1.024 111 F HN -0.030 nan 8.300 nan 0.000 0.495 112 T N -1.458 113.162 114.554 0.111 0.000 2.983 112 T HA -0.015 4.335 4.350 -0.001 0.000 0.250 112 T C 1.524 176.213 174.700 -0.019 0.000 1.037 112 T CA 1.077 63.195 62.100 0.030 0.000 1.142 112 T CB 0.008 68.933 68.868 0.096 0.000 0.876 112 T HN 0.056 nan 8.240 nan 0.000 0.455 113 E N 0.669 120.867 120.200 -0.004 0.000 2.307 113 E HA 0.193 4.543 4.350 -0.001 0.000 0.195 113 E C 0.760 177.349 176.600 -0.018 0.000 0.975 113 E CA 0.252 56.644 56.400 -0.012 0.000 0.878 113 E CB 0.324 30.021 29.700 -0.004 0.000 0.845 113 E HN 0.452 nan 8.360 nan 0.000 0.488 114 Q N -0.618 119.172 119.800 -0.017 0.000 2.260 114 Q HA 0.406 4.746 4.340 -0.001 0.000 0.242 114 Q C 0.893 176.883 176.000 -0.016 0.000 0.932 114 Q CA 0.042 55.842 55.803 -0.004 0.000 0.891 114 Q CB 1.532 30.282 28.738 0.019 0.000 1.222 114 Q HN 0.189 nan 8.270 nan 0.000 0.453 115 A N 2.914 125.732 122.820 -0.003 0.000 1.892 115 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 115 A C 0.759 178.332 177.584 -0.018 0.000 1.188 115 A CA 1.611 53.640 52.037 -0.013 0.000 0.631 115 A CB 0.033 19.033 19.000 0.000 0.000 0.822 115 A HN 0.567 nan 8.150 nan 0.000 0.447 116 K N 0.076 120.486 120.400 0.017 0.000 2.397 116 K HA 0.408 4.728 4.320 -0.001 0.000 0.253 116 K C -3.032 173.623 176.600 0.092 0.000 0.932 116 K CA -2.425 53.879 56.287 0.028 0.000 0.795 116 K CB 1.985 34.508 32.500 0.038 0.000 1.159 116 K HN 0.070 nan 8.250 nan 0.000 0.424 117 P HA 0.024 nan 4.420 nan 0.000 0.274 117 P C -0.921 176.585 177.300 0.344 0.000 1.246 117 P CA -0.277 62.956 63.100 0.222 0.000 0.795 117 P CB 0.411 32.272 31.700 0.269 0.000 1.006 118 Y N 0.388 120.791 120.300 0.171 0.000 2.436 118 Y HA 0.076 4.626 4.550 -0.001 0.000 0.336 118 Y C 1.282 177.267 175.900 0.143 0.000 1.049 118 Y CA -0.216 57.965 58.100 0.136 0.000 1.294 118 Y CB -0.028 38.517 38.460 0.142 0.000 1.179 118 Y HN 0.365 nan 8.280 nan 0.000 0.520 119 E N 3.558 123.855 120.200 0.161 0.000 2.148 119 E HA 0.283 4.633 4.350 -0.001 0.000 0.308 119 E C -0.672 176.017 176.600 0.149 0.000 1.278 119 E CA -0.260 56.203 56.400 0.103 0.000 1.368 119 E CB -0.123 29.599 29.700 0.036 0.000 1.229 119 E HN 0.387 nan 8.360 nan 0.000 0.494 120 V N -1.891 118.158 119.914 0.224 0.000 3.114 120 V HA 0.581 4.701 4.120 -0.001 0.000 0.308 120 V C -0.789 175.416 176.094 0.184 0.000 1.168 120 V CA -1.079 61.354 62.300 0.221 0.000 1.015 120 V CB 2.474 34.466 31.823 0.282 0.000 1.050 120 V HN 0.229 nan 8.190 nan 0.000 0.433 121 E N 1.518 121.767 120.200 0.081 0.000 2.278 121 E HA 0.693 5.043 4.350 -0.001 0.000 0.272 121 E C -1.768 174.765 176.600 -0.112 0.000 0.890 121 E CA -0.672 55.741 56.400 0.022 0.000 0.770 121 E CB 2.100 31.823 29.700 0.037 0.000 1.212 121 E HN 0.820 nan 8.360 nan 0.000 0.415 122 L N 2.378 123.510 121.223 -0.152 0.000 2.333 122 L HA 0.695 5.034 4.340 -0.001 0.000 0.269 122 L C -0.606 176.120 176.870 -0.240 0.000 1.010 122 L CA -1.198 53.449 54.840 -0.322 0.000 0.818 122 L CB 1.955 43.787 42.059 -0.379 0.000 1.306 122 L HN 0.544 nan 8.230 nan 0.000 0.430 123 C N 2.388 121.496 119.300 -0.321 0.000 2.397 123 C HA 0.751 5.211 4.460 -0.001 0.000 0.325 123 C C -0.498 174.476 174.990 -0.027 0.000 1.201 123 C CA -0.326 58.634 59.018 -0.097 0.000 1.377 123 C CB 1.069 28.807 27.740 -0.002 0.000 2.038 123 C HN 0.565 nan 8.230 nan 0.000 0.457 124 V N 5.810 125.818 119.914 0.157 0.000 2.417 124 V HA 0.821 4.941 4.120 -0.001 0.000 0.291 124 V C 0.471 176.787 176.094 0.370 0.000 1.024 124 V CA -0.021 62.453 62.300 0.289 0.000 0.861 124 V CB 1.370 33.383 31.823 0.316 0.000 0.985 124 V HN 1.140 nan 8.190 nan 0.000 0.436 125 A N 4.212 127.270 122.820 0.397 0.000 2.374 125 A HA 0.890 5.210 4.320 -0.001 0.000 0.317 125 A C -0.684 177.077 177.584 0.295 0.000 1.094 125 A CA -0.612 51.616 52.037 0.318 0.000 0.765 125 A CB 1.694 20.862 19.000 0.280 0.000 1.268 125 A HN 0.799 nan 8.150 nan 0.000 0.438 126 E N 0.991 121.316 120.200 0.208 0.000 2.292 126 E HA 0.574 4.924 4.350 -0.001 0.000 0.272 126 E C -1.043 175.609 176.600 0.087 0.000 0.881 126 E CA -0.678 55.822 56.400 0.168 0.000 0.754 126 E CB 2.040 31.854 29.700 0.190 0.000 1.201 126 E HN 0.780 nan 8.360 nan 0.000 0.425 127 V N 0.452 120.399 119.914 0.056 0.000 3.177 127 V HA 0.912 5.032 4.120 -0.001 0.000 0.319 127 V C 0.254 176.340 176.094 -0.013 0.000 1.125 127 V CA -0.593 61.712 62.300 0.009 0.000 1.029 127 V CB 1.164 32.983 31.823 -0.006 0.000 1.119 127 V HN 0.803 nan 8.190 nan 0.000 0.452 128 A N 0.348 123.166 122.820 -0.003 0.000 2.366 128 A HA 0.413 4.733 4.320 -0.001 0.000 0.249 128 A C 0.358 177.950 177.584 0.013 0.000 1.084 128 A CA -0.311 51.743 52.037 0.028 0.000 0.794 128 A CB -0.372 18.653 19.000 0.042 0.000 1.034 128 A HN 1.001 nan 8.150 nan 0.000 0.491 129 H N -0.799 118.322 119.070 0.084 0.000 2.603 129 H HA 0.086 4.642 4.556 -0.001 0.000 0.370 129 H C -0.592 174.816 175.328 0.133 0.000 1.225 129 H CA 0.436 56.555 56.048 0.117 0.000 1.410 129 H CB 0.396 30.222 29.762 0.107 0.000 1.495 129 H HN 0.662 nan 8.280 nan 0.000 0.602 130 Y N 0.406 120.802 120.300 0.159 0.000 2.721 130 Y HA 0.031 4.581 4.550 -0.001 0.000 0.329 130 Y C 1.342 177.291 175.900 0.082 0.000 1.211 130 Y CA 1.235 59.391 58.100 0.093 0.000 1.512 130 Y CB -0.130 38.377 38.460 0.079 0.000 1.249 130 Y HN 0.954 nan 8.280 nan 0.000 0.549 131 G N 3.785 112.285 108.800 -0.499 0.000 2.148 131 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 131 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 131 G C -0.005 174.807 174.900 -0.147 0.000 0.981 131 G CA 0.274 45.131 45.100 -0.404 0.000 0.670 131 G HN 0.620 nan 8.290 nan 0.000 0.528 132 E N -0.135 120.030 120.200 -0.059 0.000 2.221 132 E HA 0.574 4.924 4.350 -0.001 0.000 0.268 132 E C -0.529 176.067 176.600 -0.007 0.000 0.933 132 E CA -0.531 55.866 56.400 -0.005 0.000 0.809 132 E CB 1.269 31.006 29.700 0.061 0.000 1.190 132 E HN 0.096 nan 8.360 nan 0.000 0.406 133 T N 2.605 117.157 114.554 -0.002 0.000 2.770 133 T HA 0.382 4.731 4.350 -0.001 0.000 0.297 133 T C -0.470 174.237 174.700 0.011 0.000 0.997 133 T CA -0.503 61.595 62.100 -0.004 0.000 0.949 133 T CB 0.387 69.250 68.868 -0.009 0.000 0.941 133 T HN 0.269 nan 8.240 nan 0.000 0.457 134 K N 2.427 122.834 120.400 0.011 0.000 2.561 134 K HA 0.427 4.747 4.320 -0.001 0.000 0.254 134 K C -0.910 175.693 176.600 0.005 0.000 0.942 134 K CA -0.923 55.375 56.287 0.018 0.000 0.818 134 K CB 1.999 34.525 32.500 0.043 0.000 1.306 134 K HN 0.420 nan 8.250 nan 0.000 0.435 135 R N 3.997 124.497 120.500 0.000 0.000 2.401 135 R HA 0.222 4.562 4.340 -0.001 0.000 0.299 135 R C -2.331 173.957 176.300 -0.019 0.000 1.064 135 R CA -0.839 55.255 56.100 -0.010 0.000 1.000 135 R CB 0.426 30.718 30.300 -0.013 0.000 0.973 135 R HN 0.324 nan 8.270 nan 0.000 0.438 136 P HA -0.037 nan 4.420 nan 0.000 0.265 136 P C -1.153 176.107 177.300 -0.066 0.000 1.187 136 P CA 0.384 63.462 63.100 -0.037 0.000 0.766 136 P CB 0.603 32.272 31.700 -0.051 0.000 0.820 137 E N 1.836 122.001 120.200 -0.059 0.000 2.171 137 E HA 0.500 4.849 4.350 -0.001 0.000 0.271 137 E C -0.966 175.500 176.600 -0.223 0.000 0.916 137 E CA -0.613 55.683 56.400 -0.173 0.000 0.774 137 E CB 0.980 30.637 29.700 -0.072 0.000 1.128 137 E HN 0.225 nan 8.360 nan 0.000 0.403 138 L N 3.255 124.221 121.223 -0.428 0.000 2.385 138 L HA 0.442 4.782 4.340 -0.001 0.000 0.273 138 L C -1.363 175.194 176.870 -0.521 0.000 0.990 138 L CA -0.522 54.138 54.840 -0.300 0.000 0.821 138 L CB 0.891 42.842 42.059 -0.181 0.000 1.279 138 L HN 0.492 nan 8.230 nan 0.000 0.412 139 Y N 1.641 121.942 120.300 0.002 0.000 2.409 139 Y HA 0.638 5.188 4.550 -0.001 0.000 0.343 139 Y C -0.048 175.836 175.900 -0.027 0.000 0.973 139 Y CA -0.746 57.346 58.100 -0.015 0.000 1.064 139 Y CB 2.010 40.477 38.460 0.012 0.000 1.207 139 Y HN 0.433 nan 8.280 nan 0.000 0.452 140 R N 3.488 124.040 120.500 0.085 0.000 2.343 140 R HA 0.695 5.035 4.340 -0.001 0.000 0.320 140 R C -1.943 174.364 176.300 0.012 0.000 0.956 140 R CA -0.628 55.482 56.100 0.015 0.000 0.836 140 R CB 0.559 30.841 30.300 -0.030 0.000 1.151 140 R HN 0.732 nan 8.270 nan 0.000 0.450 141 I N 3.612 124.172 120.570 -0.017 0.000 2.406 141 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 141 I C 0.387 176.463 176.117 -0.068 0.000 0.999 141 I CA -0.357 60.921 61.300 -0.036 0.000 1.124 141 I CB 2.143 40.139 38.000 -0.007 0.000 1.289 141 I HN 0.664 nan 8.210 nan 0.000 0.441 142 T N 1.183 115.660 114.554 -0.129 0.000 2.948 142 T HA 0.330 4.679 4.350 -0.001 0.000 0.285 142 T C 1.214 175.792 174.700 -0.203 0.000 1.019 142 T CA -0.463 61.525 62.100 -0.185 0.000 1.013 142 T CB 0.615 69.255 68.868 -0.380 0.000 1.117 142 T HN 0.593 nan 8.240 nan 0.000 0.533 143 Y N 0.620 120.900 120.300 -0.033 0.000 2.283 143 Y HA -0.157 4.393 4.550 -0.001 0.000 0.285 143 Y C 1.646 177.464 175.900 -0.137 0.000 1.176 143 Y CA 1.599 59.702 58.100 0.004 0.000 1.229 143 Y CB -1.092 37.419 38.460 0.085 0.000 0.975 143 Y HN 0.678 nan 8.280 nan 0.000 0.537 144 D N -1.076 118.912 120.400 -0.686 0.000 2.360 144 D HA 0.180 4.820 4.640 -0.001 0.000 0.210 144 D C 1.746 177.766 176.300 -0.467 0.000 1.047 144 D CA 0.614 54.057 54.000 -0.928 0.000 0.854 144 D CB 0.115 40.136 40.800 -1.298 0.000 0.936 144 D HN 0.544 nan 8.370 nan 0.000 0.514 145 G N -0.073 108.543 108.800 -0.306 0.000 2.148 145 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.203 145 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.203 145 G C 0.057 174.854 174.900 -0.172 0.000 0.993 145 G CA 0.048 45.043 45.100 -0.175 0.000 0.661 145 G HN 0.343 nan 8.290 nan 0.000 0.518 146 S N 0.088 115.647 115.700 -0.234 0.000 2.528 146 S HA 0.615 5.084 4.470 -0.001 0.000 0.277 146 S C 0.170 174.697 174.600 -0.121 0.000 1.297 146 S CA -0.057 58.033 58.200 -0.182 0.000 1.052 146 S CB 1.593 64.657 63.200 -0.227 0.000 0.917 146 S HN 0.702 nan 8.310 nan 0.000 0.492 147 I N 2.612 123.138 120.570 -0.074 0.000 2.465 147 I HA 0.707 4.877 4.170 -0.001 0.000 0.291 147 I C -0.729 175.388 176.117 -0.000 0.000 1.014 147 I CA -0.684 60.605 61.300 -0.019 0.000 1.093 147 I CB 1.138 39.136 38.000 -0.005 0.000 1.267 147 I HN 0.664 nan 8.210 nan 0.000 0.431 148 A N 5.499 128.330 122.820 0.018 0.000 2.356 148 A HA 0.437 4.756 4.320 -0.001 0.000 0.310 148 A C -1.280 176.297 177.584 -0.011 0.000 1.075 148 A CA -0.593 51.437 52.037 -0.012 0.000 0.746 148 A CB 1.245 20.210 19.000 -0.058 0.000 1.221 148 A HN 0.685 nan 8.150 nan 0.000 0.443 149 D N 2.296 122.665 120.400 -0.051 0.000 2.393 149 D HA 0.223 4.863 4.640 -0.001 0.000 0.232 149 D C -0.493 175.656 176.300 -0.250 0.000 1.192 149 D CA 0.169 54.057 54.000 -0.186 0.000 0.882 149 D CB 0.634 41.360 40.800 -0.124 0.000 1.038 149 D HN 0.387 nan 8.370 nan 0.000 0.499 150 E N 4.138 124.152 120.200 -0.310 0.000 2.167 150 E HA 0.211 4.560 4.350 -0.001 0.000 0.284 150 E C -1.668 174.695 176.600 -0.394 0.000 1.016 150 E CA -1.844 54.351 56.400 -0.341 0.000 0.817 150 E CB 1.624 31.131 29.700 -0.321 0.000 1.080 150 E HN 0.323 nan 8.360 nan 0.000 0.397 151 P HA 0.040 nan 4.420 nan 0.000 0.224 151 P C 0.524 177.492 177.300 -0.552 0.000 1.157 151 P CA 1.075 63.852 63.100 -0.537 0.000 0.799 151 P CB 0.401 31.690 31.700 -0.686 0.000 0.809 152 H N -2.413 116.443 119.070 -0.357 0.000 2.426 152 H HA 0.306 4.861 4.556 -0.001 0.000 0.286 152 H C 0.309 175.427 175.328 -0.351 0.000 0.990 152 H CA -0.069 55.739 56.048 -0.400 0.000 1.237 152 H CB 0.322 29.718 29.762 -0.610 0.000 1.466 152 H HN 0.070 nan 8.280 nan 0.000 0.525 153 F N -1.124 118.682 119.950 -0.241 0.000 2.668 153 F HA 0.665 5.192 4.527 -0.001 0.000 0.309 153 F C -1.800 173.923 175.800 -0.127 0.000 1.117 153 F CA -1.512 56.373 58.000 -0.191 0.000 0.951 153 F CB 1.243 40.102 39.000 -0.235 0.000 1.323 153 F HN -0.313 nan 8.300 nan 0.000 0.451 154 V N 1.996 121.994 119.914 0.139 0.000 2.709 154 V HA 0.734 4.854 4.120 -0.001 0.000 0.308 154 V C -1.069 175.110 176.094 0.142 0.000 1.062 154 V CA -0.838 61.507 62.300 0.075 0.000 0.901 154 V CB 1.867 33.699 31.823 0.015 0.000 1.003 154 V HN 0.804 nan 8.190 nan 0.000 0.425 155 V N 5.534 125.524 119.914 0.126 0.000 2.531 155 V HA 0.632 4.751 4.120 -0.001 0.000 0.301 155 V C -0.358 175.767 176.094 0.052 0.000 1.034 155 V CA -0.357 62.001 62.300 0.095 0.000 0.865 155 V CB 1.720 33.610 31.823 0.111 0.000 0.995 155 V HN 0.890 nan 8.190 nan 0.000 0.424 156 M N 2.915 122.533 119.600 0.030 0.000 2.518 156 M HA 0.806 5.285 4.480 -0.001 0.000 0.300 156 M C 0.278 176.585 176.300 0.012 0.000 1.175 156 M CA -0.255 55.052 55.300 0.011 0.000 0.890 156 M CB 2.421 35.005 32.600 -0.027 0.000 1.710 156 M HN 0.953 nan 8.290 nan 0.000 0.453 157 G N 0.986 109.801 108.800 0.025 0.000 2.731 157 G HA2 0.298 4.257 3.960 -0.001 0.000 0.686 157 G HA3 0.298 4.257 3.960 -0.001 0.000 0.686 157 G C 0.164 175.083 174.900 0.032 0.000 1.395 157 G CA -0.147 44.971 45.100 0.031 0.000 0.870 157 G HN 1.648 nan 8.290 nan 0.000 0.591 158 G N -0.023 108.798 108.800 0.034 0.000 2.531 158 G HA2 0.171 4.130 3.960 -0.001 0.000 0.274 158 G HA3 0.171 4.130 3.960 -0.001 0.000 0.274 158 G C 0.416 175.333 174.900 0.028 0.000 1.159 158 G CA 0.956 46.073 45.100 0.029 0.000 0.969 158 G HN 2.402 nan 8.290 nan 0.000 0.554 159 T N 0.971 115.539 114.554 0.024 0.000 2.801 159 T HA 0.574 4.924 4.350 -0.001 0.000 0.306 159 T C 1.356 176.071 174.700 0.025 0.000 1.020 159 T CA 0.488 62.602 62.100 0.024 0.000 0.948 159 T CB 1.378 70.257 68.868 0.018 0.000 0.962 159 T HN 0.667 nan 8.240 nan 0.000 0.465 160 T N 2.750 117.323 114.554 0.033 0.000 2.701 160 T HA -0.111 4.239 4.350 -0.001 0.000 0.263 160 T C 1.902 176.625 174.700 0.038 0.000 1.040 160 T CA 1.160 63.284 62.100 0.039 0.000 1.147 160 T CB -0.138 68.758 68.868 0.047 0.000 0.865 160 T HN 0.514 nan 8.240 nan 0.000 0.426 161 E N 1.238 121.458 120.200 0.035 0.000 2.086 161 E HA -0.109 4.240 4.350 -0.001 0.000 0.200 161 E C -0.509 176.104 176.600 0.022 0.000 1.012 161 E CA 1.590 58.010 56.400 0.032 0.000 0.812 161 E CB -1.291 28.426 29.700 0.028 0.000 0.743 161 E HN 0.434 nan 8.360 nan 0.000 0.453 162 P HA -0.068 nan 4.420 nan 0.000 0.219 162 P C 0.986 178.280 177.300 -0.009 0.000 1.150 162 P CA 1.031 64.133 63.100 0.003 0.000 0.814 162 P CB 0.108 31.810 31.700 0.003 0.000 0.787 163 I N -1.087 119.478 120.570 -0.008 0.000 2.406 163 I HA -0.111 4.058 4.170 -0.001 0.000 0.249 163 I C 2.246 178.329 176.117 -0.057 0.000 1.122 163 I CA 0.995 62.278 61.300 -0.029 0.000 1.431 163 I CB -0.700 37.292 38.000 -0.013 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 1.128 123.944 122.820 -0.007 0.000 1.930 164 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 164 A C 2.036 179.617 177.584 -0.004 0.000 1.175 164 A CA 1.545 53.603 52.037 0.035 0.000 0.627 164 A CB -0.480 18.598 19.000 0.131 0.000 0.815 164 A HN 0.372 nan 8.150 nan 0.000 0.443 165 N N 0.383 119.082 118.700 -0.002 0.000 2.250 165 N HA -0.008 4.732 4.740 -0.001 0.000 0.181 165 N C 1.748 177.234 175.510 -0.040 0.000 1.017 165 N CA 1.337 54.386 53.050 -0.002 0.000 0.866 165 N CB -0.468 38.024 38.487 0.009 0.000 0.985 165 N HN 0.435 nan 8.380 nan 0.000 0.429 166 A N 0.147 122.930 122.820 -0.062 0.000 2.119 166 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 166 A C 2.028 179.538 177.584 -0.123 0.000 1.153 166 A CA 0.698 52.691 52.037 -0.073 0.000 0.692 166 A CB -0.168 18.796 19.000 -0.060 0.000 0.799 166 A HN 0.148 nan 8.150 nan 0.000 0.458 167 L N -1.195 119.892 121.223 -0.226 0.000 2.316 167 L HA 0.243 4.582 4.340 -0.001 0.000 0.207 167 L C 1.983 178.617 176.870 -0.394 0.000 1.070 167 L CA 1.476 56.072 54.840 -0.407 0.000 0.820 167 L CB -0.369 41.228 42.059 -0.770 0.000 0.992 167 L HN 0.265 nan 8.230 nan 0.000 0.466 168 K N -0.687 119.562 120.400 -0.252 0.000 2.280 168 K HA -0.205 4.114 4.320 -0.001 0.000 0.202 168 K C 1.850 178.475 176.600 0.041 0.000 1.047 168 K CA 1.426 57.729 56.287 0.027 0.000 0.942 168 K CB 0.230 32.805 32.500 0.125 0.000 0.739 168 K HN 0.317 nan 8.250 nan 0.000 0.457 169 E N -0.571 119.623 120.200 -0.011 0.000 2.075 169 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 169 E C 1.386 177.984 176.600 -0.004 0.000 0.969 169 E CA 1.044 57.444 56.400 -0.000 0.000 0.815 169 E CB 0.302 29.994 29.700 -0.014 0.000 0.776 169 E HN 0.231 nan 8.360 nan 0.000 0.457 170 S N -0.652 115.032 115.700 -0.025 0.000 2.593 170 S HA 0.012 4.482 4.470 -0.001 0.000 0.217 170 S C 0.242 174.834 174.600 -0.014 0.000 0.966 170 S CA -0.512 57.672 58.200 -0.028 0.000 0.914 170 S CB -0.273 62.899 63.200 -0.046 0.000 0.776 170 S HN 0.260 nan 8.310 nan 0.000 0.523 171 Y N 2.929 123.161 120.300 -0.113 0.000 2.442 171 Y HA 0.488 5.038 4.550 -0.001 0.000 0.330 171 Y C 0.165 176.026 175.900 -0.065 0.000 1.129 171 Y CA -0.839 57.205 58.100 -0.093 0.000 1.365 171 Y CB 0.270 38.684 38.460 -0.076 0.000 1.233 171 Y HN 0.304 nan 8.280 nan 0.000 0.529 172 A N 6.055 128.452 122.820 -0.704 0.000 2.318 172 A HA 0.323 4.643 4.320 -0.001 0.000 0.324 172 A C 0.879 177.925 177.584 -0.897 0.000 1.170 172 A CA -0.618 51.095 52.037 -0.541 0.000 0.810 172 A CB 0.735 19.542 19.000 -0.322 0.000 1.198 172 A HN 0.940 nan 8.150 nan 0.000 0.484 173 E N 0.972 120.890 120.200 -0.471 0.000 2.077 173 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 173 E C -0.114 176.407 176.600 -0.132 0.000 0.989 173 E CA 1.122 57.380 56.400 -0.237 0.000 0.800 173 E CB 0.191 29.882 29.700 -0.014 0.000 0.746 173 E HN 0.633 nan 8.360 nan 0.000 0.452 174 N N -0.294 118.333 118.700 -0.121 0.000 2.757 174 N HA 0.206 4.945 4.740 -0.001 0.000 0.296 174 N C -1.393 174.093 175.510 -0.040 0.000 1.874 174 N CA -0.084 52.942 53.050 -0.040 0.000 0.885 174 N CB 0.849 39.330 38.487 -0.010 0.000 1.242 174 N HN 0.018 nan 8.380 nan 0.000 0.488 175 A N 0.076 122.853 122.820 -0.072 0.000 2.332 175 A HA 0.586 4.906 4.320 -0.001 0.000 0.258 175 A C 0.644 178.250 177.584 0.037 0.000 1.087 175 A CA -0.191 51.811 52.037 -0.058 0.000 0.802 175 A CB 0.422 19.341 19.000 -0.135 0.000 1.042 175 A HN 0.388 nan 8.150 nan 0.000 0.489 176 S N -0.563 115.125 115.700 -0.020 0.000 2.645 176 S HA 0.262 4.731 4.470 -0.001 0.000 0.266 176 S C 1.414 175.881 174.600 -0.223 0.000 1.258 176 S CA -0.410 57.769 58.200 -0.036 0.000 0.990 176 S CB 0.796 63.975 63.200 -0.034 0.000 0.967 176 S HN 0.690 nan 8.310 nan 0.000 0.556 177 L N 2.271 123.286 121.223 -0.348 0.000 2.017 177 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 177 L C 2.689 179.392 176.870 -0.278 0.000 1.073 177 L CA 2.515 57.045 54.840 -0.516 0.000 0.745 177 L CB -1.292 40.505 42.059 -0.436 0.000 0.894 177 L HN 0.976 nan 8.230 nan 0.000 0.432 178 T N -4.028 110.425 114.554 -0.169 0.000 2.746 178 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 178 T C 1.649 176.282 174.700 -0.111 0.000 1.039 178 T CA 1.355 63.384 62.100 -0.118 0.000 1.142 178 T CB -0.693 68.126 68.868 -0.080 0.000 0.866 178 T HN 0.299 nan 8.240 nan 0.000 0.444 179 D N 2.163 122.497 120.400 -0.111 0.000 2.097 179 D HA 0.072 4.712 4.640 -0.001 0.000 0.195 179 D C 2.500 178.736 176.300 -0.106 0.000 0.989 179 D CA 1.520 55.462 54.000 -0.097 0.000 0.827 179 D CB -0.767 39.980 40.800 -0.089 0.000 0.966 179 D HN 0.578 nan 8.370 nan 0.000 0.456 180 A N 0.988 123.728 122.820 -0.135 0.000 1.969 180 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 180 A C 2.109 179.636 177.584 -0.095 0.000 1.169 180 A CA 0.602 52.572 52.037 -0.113 0.000 0.635 180 A CB -0.549 18.377 19.000 -0.123 0.000 0.810 180 A HN 0.230 nan 8.150 nan 0.000 0.445 181 L N -0.354 120.794 121.223 -0.124 0.000 2.027 181 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 181 L C 2.539 179.373 176.870 -0.061 0.000 1.074 181 L CA 2.267 57.053 54.840 -0.091 0.000 0.745 181 L CB -0.733 41.263 42.059 -0.104 0.000 0.898 181 L HN 0.532 nan 8.230 nan 0.000 0.433 182 R N -0.061 120.400 120.500 -0.064 0.000 2.096 182 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 182 R C 2.294 178.566 176.300 -0.046 0.000 1.127 182 R CA 1.500 57.570 56.100 -0.051 0.000 0.968 182 R CB -0.210 30.059 30.300 -0.052 0.000 0.861 182 R HN 0.418 nan 8.270 nan 0.000 0.440 183 I N 0.430 120.969 120.570 -0.052 0.000 2.315 183 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 183 I C 2.452 178.543 176.117 -0.043 0.000 1.117 183 I CA 1.095 62.365 61.300 -0.049 0.000 1.404 183 I CB -0.232 37.736 38.000 -0.053 0.000 1.071 183 I HN 0.271 nan 8.210 nan 0.000 0.419 184 A N 0.482 123.281 122.820 -0.034 0.000 1.897 184 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 184 A C 2.355 179.924 177.584 -0.024 0.000 1.181 184 A CA 1.319 53.340 52.037 -0.026 0.000 0.620 184 A CB -0.816 18.179 19.000 -0.009 0.000 0.821 184 A HN 0.217 nan 8.150 nan 0.000 0.443 185 V N 0.134 120.034 119.914 -0.023 0.000 2.407 185 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 185 V C 2.940 179.021 176.094 -0.022 0.000 1.055 185 V CA 1.838 64.128 62.300 -0.018 0.000 1.049 185 V CB -1.527 30.286 31.823 -0.018 0.000 0.662 185 V HN 0.574 nan 8.190 nan 0.000 0.455 186 A N 0.406 123.208 122.820 -0.029 0.000 1.877 186 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 186 A C 2.454 180.017 177.584 -0.035 0.000 1.186 186 A CA 2.040 54.058 52.037 -0.031 0.000 0.620 186 A CB -0.845 18.133 19.000 -0.036 0.000 0.822 186 A HN 0.588 nan 8.150 nan 0.000 0.443 187 A N -0.849 121.943 122.820 -0.047 0.000 1.933 187 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 187 A C 2.034 179.594 177.584 -0.039 0.000 1.175 187 A CA 1.645 53.646 52.037 -0.060 0.000 0.628 187 A CB -0.494 18.446 19.000 -0.100 0.000 0.814 187 A HN 0.414 nan 8.150 nan 0.000 0.444 188 L N -0.599 120.608 121.223 -0.027 0.000 2.046 188 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 188 L C 2.457 179.322 176.870 -0.008 0.000 1.077 188 L CA 1.790 56.623 54.840 -0.012 0.000 0.747 188 L CB -0.999 41.058 42.059 -0.003 0.000 0.896 188 L HN 0.263 nan 8.230 nan 0.000 0.432 189 R N 0.021 120.514 120.500 -0.011 0.000 2.081 189 R HA 0.024 4.363 4.340 -0.001 0.000 0.235 189 R C 1.233 177.529 176.300 -0.007 0.000 1.131 189 R CA 0.821 56.916 56.100 -0.008 0.000 0.960 189 R CB -1.069 29.226 30.300 -0.010 0.000 0.856 189 R HN 0.424 nan 8.270 nan 0.000 0.436 205 V N 1.869 121.784 119.914 0.002 0.000 2.788 205 V HA 0.203 4.322 4.120 -0.001 0.000 0.251 205 V C 3.042 179.141 176.094 0.008 0.000 1.068 205 V CA 2.581 64.883 62.300 0.004 0.000 1.090 205 V CB -0.129 31.696 31.823 0.003 0.000 0.710 205 V HN 0.849 nan 8.190 nan 0.000 0.467 206 A N 0.801 123.625 122.820 0.007 0.000 1.930 206 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 206 A C 2.358 179.948 177.584 0.010 0.000 1.176 206 A CA 1.687 53.728 52.037 0.007 0.000 0.632 206 A CB -0.449 18.554 19.000 0.004 0.000 0.819 206 A HN 0.634 nan 8.150 nan 0.000 0.445 207 S N -1.242 114.464 115.700 0.010 0.000 2.593 207 S HA 0.426 4.896 4.470 -0.001 0.000 0.217 207 S C 0.325 174.936 174.600 0.019 0.000 0.966 207 S CA -0.250 57.957 58.200 0.013 0.000 0.914 207 S CB -0.352 62.854 63.200 0.010 0.000 0.776 207 S HN 0.306 nan 8.310 nan 0.000 0.523 208 L N 1.091 122.326 121.223 0.020 0.000 2.354 208 L HA 0.604 4.944 4.340 -0.001 0.000 0.269 208 L C -0.378 176.513 176.870 0.036 0.000 1.005 208 L CA -0.500 54.356 54.840 0.027 0.000 0.819 208 L CB 2.190 44.262 42.059 0.021 0.000 1.311 208 L HN 0.176 nan 8.230 nan 0.000 0.423 209 E N 1.930 122.159 120.200 0.049 0.000 2.220 209 E HA 0.536 4.885 4.350 -0.001 0.000 0.256 209 E C -1.852 174.793 176.600 0.074 0.000 0.881 209 E CA -0.442 55.997 56.400 0.065 0.000 0.766 209 E CB 2.219 31.968 29.700 0.081 0.000 1.187 209 E HN 0.288 nan 8.360 nan 0.000 0.419 210 V N 2.371 122.323 119.914 0.062 0.000 2.735 210 V HA 0.894 5.014 4.120 -0.001 0.000 0.310 210 V C -0.561 175.557 176.094 0.041 0.000 1.061 210 V CA -0.512 61.825 62.300 0.062 0.000 0.913 210 V CB 1.654 33.493 31.823 0.027 0.000 1.005 210 V HN 0.789 nan 8.190 nan 0.000 0.428 211 A N 3.402 126.262 122.820 0.067 0.000 2.604 211 A HA 0.931 5.250 4.320 -0.001 0.000 0.295 211 A C -1.124 176.482 177.584 0.037 0.000 1.067 211 A CA -0.461 51.537 52.037 -0.065 0.000 0.683 211 A CB 2.098 20.962 19.000 -0.226 0.000 1.281 211 A HN 1.560 nan 8.150 nan 0.000 0.407 212 V N -0.998 118.855 119.914 -0.102 0.000 2.914 212 V HA 0.777 4.896 4.120 -0.001 0.000 0.314 212 V C -0.580 175.537 176.094 0.038 0.000 1.084 212 V CA -0.840 61.487 62.300 0.045 0.000 0.963 212 V CB 1.779 33.677 31.823 0.125 0.000 1.025 212 V HN 0.778 nan 8.190 nan 0.000 0.432 213 L N 2.521 123.826 121.223 0.137 0.000 2.360 213 L HA 0.429 4.769 4.340 -0.001 0.000 0.265 213 L C -0.389 176.522 176.870 0.069 0.000 1.066 213 L CA -0.190 54.752 54.840 0.170 0.000 0.929 213 L CB 0.721 42.913 42.059 0.221 0.000 1.306 213 L HN 0.810 nan 8.230 nan 0.000 0.434 214 D N 2.414 122.859 120.400 0.075 0.000 2.344 214 D HA 0.158 4.798 4.640 -0.001 0.000 0.253 214 D C 1.027 177.358 176.300 0.052 0.000 1.255 214 D CA -0.027 54.008 54.000 0.058 0.000 0.894 214 D CB 1.739 42.588 40.800 0.082 0.000 1.067 214 D HN 0.514 nan 8.370 nan 0.000 0.492 215 A N 4.382 127.207 122.820 0.008 0.000 2.248 215 A HA -0.132 4.187 4.320 -0.001 0.000 0.210 215 A C 1.763 179.421 177.584 0.124 0.000 1.174 215 A CA 0.495 52.556 52.037 0.039 0.000 0.750 215 A CB -0.368 18.619 19.000 -0.020 0.000 0.780 215 A HN 0.682 nan 8.150 nan 0.000 0.478 216 N N -0.210 118.571 118.700 0.135 0.000 2.280 216 N HA 0.007 4.747 4.740 -0.001 0.000 0.192 216 N C -0.169 175.474 175.510 0.222 0.000 1.109 216 N CA -0.074 53.114 53.050 0.230 0.000 0.855 216 N CB 0.118 38.700 38.487 0.158 0.000 0.974 216 N HN 0.285 nan 8.380 nan 0.000 0.482 217 R N 1.118 121.691 120.500 0.121 0.000 2.390 217 R HA 0.176 4.515 4.340 -0.001 0.000 0.291 217 R C -1.571 174.670 176.300 -0.099 0.000 1.070 217 R CA -1.416 54.685 56.100 0.001 0.000 1.014 217 R CB 0.803 31.119 30.300 0.027 0.000 1.007 217 R HN 0.051 nan 8.270 nan 0.000 0.466 218 P HA -0.145 nan 4.420 nan 0.000 0.215 218 P C 0.880 178.121 177.300 -0.097 0.000 1.157 218 P CA 1.607 64.450 63.100 -0.428 0.000 0.874 218 P CB 0.342 31.829 31.700 -0.355 0.000 0.790 219 R N -2.420 118.056 120.500 -0.040 0.000 3.609 219 R HA 0.226 4.566 4.340 -0.001 0.000 0.149 219 R C 0.205 176.519 176.300 0.023 0.000 0.948 219 R CA -0.169 55.943 56.100 0.020 0.000 1.014 219 R CB 0.495 30.797 30.300 0.003 0.000 1.404 219 R HN -0.129 nan 8.270 nan 0.000 0.493 220 R N 1.215 121.722 120.500 0.012 0.000 2.272 220 R HA 0.236 4.575 4.340 -0.001 0.000 0.334 220 R C 0.467 176.819 176.300 0.087 0.000 1.117 220 R CA 0.178 56.304 56.100 0.043 0.000 0.966 220 R CB 1.376 31.698 30.300 0.037 0.000 1.049 220 R HN 0.355 nan 8.270 nan 0.000 0.477 221 A N 4.318 127.208 122.820 0.117 0.000 2.014 221 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 221 A C 0.603 178.301 177.584 0.189 0.000 1.163 221 A CA 0.423 52.541 52.037 0.135 0.000 0.652 221 A CB -0.077 18.999 19.000 0.127 0.000 0.808 221 A HN 0.627 nan 8.150 nan 0.000 0.449 222 F N 0.956 120.961 119.950 0.091 0.000 2.543 222 F HA 0.421 4.948 4.527 -0.001 0.000 0.375 222 F C 0.671 176.528 175.800 0.094 0.000 1.075 222 F CA 0.188 58.258 58.000 0.117 0.000 1.225 222 F CB 0.286 39.353 39.000 0.112 0.000 1.099 222 F HN 0.134 nan 8.300 nan 0.000 0.561 223 R N 6.029 126.277 120.500 -0.420 0.000 2.548 223 R HA 0.384 4.723 4.340 -0.001 0.000 0.280 223 R C -1.111 174.947 176.300 -0.405 0.000 1.061 223 R CA -0.872 55.078 56.100 -0.250 0.000 0.915 223 R CB 1.350 31.597 30.300 -0.089 0.000 1.210 223 R HN 0.726 nan 8.270 nan 0.000 0.442 224 R N 3.918 124.286 120.500 -0.220 0.000 2.349 224 R HA 0.404 4.744 4.340 -0.001 0.000 0.299 224 R C -0.272 175.990 176.300 -0.064 0.000 1.027 224 R CA -0.353 55.664 56.100 -0.138 0.000 0.958 224 R CB 1.083 31.385 30.300 0.003 0.000 1.047 224 R HN 0.456 nan 8.270 nan 0.000 0.468 225 I N 3.126 123.666 120.570 -0.049 0.000 2.388 225 I HA 0.177 4.347 4.170 -0.001 0.000 0.281 225 I C 0.139 176.252 176.117 -0.006 0.000 1.046 225 I CA -0.352 60.932 61.300 -0.026 0.000 1.187 225 I CB 1.262 39.242 38.000 -0.033 0.000 1.351 225 I HN 0.644 nan 8.210 nan 0.000 0.472 226 T N 1.187 115.743 114.554 0.002 0.000 2.930 226 T HA 0.786 5.135 4.350 -0.001 0.000 0.290 226 T C 0.820 175.524 174.700 0.007 0.000 1.052 226 T CA -0.056 62.051 62.100 0.011 0.000 1.017 226 T CB 1.953 70.834 68.868 0.022 0.000 1.137 226 T HN 0.786 nan 8.240 nan 0.000 0.511 227 G N 1.537 110.342 108.800 0.008 0.000 2.690 227 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.334 227 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.334 227 G C 1.346 176.247 174.900 0.002 0.000 1.250 227 G CA 1.514 46.617 45.100 0.006 0.000 0.994 227 G HN 1.448 nan 8.290 nan 0.000 0.549 228 S N 0.520 116.221 115.700 0.001 0.000 2.370 228 S HA 0.018 4.488 4.470 -0.001 0.000 0.226 228 S C 2.778 177.376 174.600 -0.004 0.000 1.033 228 S CA 2.355 60.554 58.200 -0.001 0.000 1.011 228 S CB -0.681 62.519 63.200 0.000 0.000 0.852 228 S HN 1.766 nan 8.310 nan 0.000 0.457 229 A N 0.633 123.450 122.820 -0.004 0.000 2.014 229 A HA 0.100 4.420 4.320 -0.001 0.000 0.218 229 A C 2.036 179.613 177.584 -0.013 0.000 1.163 229 A CA 1.285 53.317 52.037 -0.008 0.000 0.652 229 A CB -0.566 18.430 19.000 -0.007 0.000 0.808 229 A HN 0.555 nan 8.150 nan 0.000 0.449 230 L N -0.948 120.268 121.223 -0.011 0.000 2.240 230 L HA -0.005 4.335 4.340 -0.001 0.000 0.211 230 L C 2.233 179.094 176.870 -0.015 0.000 1.106 230 L CA 2.046 56.877 54.840 -0.014 0.000 0.793 230 L CB -0.481 41.573 42.059 -0.008 0.000 0.927 230 L HN 0.408 nan 8.230 nan 0.000 0.446 231 Q N 0.060 119.853 119.800 -0.011 0.000 2.079 231 Q HA 0.009 4.349 4.340 -0.001 0.000 0.200 231 Q C 2.012 178.003 176.000 -0.015 0.000 0.974 231 Q CA 1.688 57.484 55.803 -0.012 0.000 0.840 231 Q CB -0.333 28.400 28.738 -0.008 0.000 0.898 231 Q HN 0.547 nan 8.270 nan 0.000 0.430 232 A N -0.935 121.876 122.820 -0.015 0.000 2.239 232 A HA 0.035 4.355 4.320 -0.001 0.000 0.209 232 A C 1.285 178.855 177.584 -0.024 0.000 1.171 232 A CA 0.566 52.592 52.037 -0.017 0.000 0.768 232 A CB -0.101 18.890 19.000 -0.014 0.000 0.790 232 A HN 0.372 nan 8.150 nan 0.000 0.478 233 L N -0.931 120.275 121.223 -0.029 0.000 2.672 233 L HA 0.264 4.603 4.340 -0.001 0.000 0.236 233 L C 0.923 177.767 176.870 -0.043 0.000 1.092 233 L CA 0.279 55.095 54.840 -0.041 0.000 0.887 233 L CB -0.090 41.940 42.059 -0.049 0.000 1.168 233 L HN 0.209 nan 8.230 nan 0.000 0.502 234 L N 0.000 121.203 121.223 -0.034 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 234 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502