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 2oxy_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.736 174.600 0.227 0.000 1.055 7 S CA 0.000 58.365 58.200 0.276 0.000 1.107 7 S CB 0.000 63.413 63.200 0.354 0.000 0.593 8 K N 1.886 122.427 120.400 0.234 0.000 2.469 8 K HA 0.746 4.413 4.320 -1.089 0.000 0.254 8 K C -0.395 176.329 176.600 0.206 0.000 0.939 8 K CA -0.741 55.694 56.287 0.246 0.000 0.812 8 K CB 1.954 34.572 32.500 0.198 0.000 1.301 8 K HN 0.797 nan 8.250 nan 0.000 0.433 9 A N 1.672 124.586 122.820 0.157 0.000 2.540 9 A HA -0.003 3.664 4.320 -1.089 0.000 0.239 9 A C 1.040 178.671 177.584 0.079 0.000 1.061 9 A CA 0.346 52.385 52.037 0.004 0.000 0.758 9 A CB 0.188 18.998 19.000 -0.317 0.000 0.991 9 A HN 0.910 nan 8.150 nan 0.000 0.502 10 R N 0.646 121.182 120.500 0.061 0.000 2.148 10 R HA 0.006 3.693 4.340 -1.089 0.000 0.227 10 R C 0.429 176.715 176.300 -0.024 0.000 1.103 10 R CA 1.665 57.784 56.100 0.032 0.000 0.983 10 R CB -0.192 30.123 30.300 0.024 0.000 0.874 10 R HN 0.847 nan 8.270 nan 0.000 0.451 11 V N -4.904 114.972 119.914 -0.062 0.000 3.007 11 V HA 0.343 3.810 4.120 -1.089 0.000 0.311 11 V C -0.813 175.214 176.094 -0.111 0.000 1.120 11 V CA -1.270 60.871 62.300 -0.265 0.000 0.980 11 V CB 1.552 33.032 31.823 -0.573 0.000 1.033 11 V HN 0.389 nan 8.190 nan 0.000 0.429 12 Y N 0.473 120.796 120.300 0.038 0.000 4.324 12 Y HA -0.291 3.603 4.550 -1.094 0.000 0.224 12 Y C 1.745 177.810 175.900 0.276 0.000 1.113 12 Y CA 0.816 58.953 58.100 0.060 0.000 1.887 12 Y CB -2.163 36.169 38.460 -0.214 0.000 1.602 12 Y HN 1.096 nan 8.280 nan 0.000 0.654 13 A N -0.438 122.602 122.820 0.366 0.000 1.933 13 A HA -0.150 3.517 4.320 -1.089 0.000 0.218 13 A C 1.758 179.583 177.584 0.401 0.000 1.175 13 A CA 2.072 54.379 52.037 0.449 0.000 0.628 13 A CB -0.261 18.931 19.000 0.320 0.000 0.814 13 A HN 0.411 nan 8.150 nan 0.000 0.444 14 D N -1.437 119.125 120.400 0.269 0.000 2.368 14 D HA 0.241 4.228 4.640 -1.089 0.000 0.218 14 D C 1.504 177.908 176.300 0.173 0.000 1.112 14 D CA -0.033 54.080 54.000 0.188 0.000 0.834 14 D CB 0.375 41.253 40.800 0.131 0.000 0.953 14 D HN 0.094 nan 8.370 nan 0.000 0.505 15 V N 1.087 121.133 119.914 0.220 0.000 2.250 15 V HA -0.324 3.143 4.120 -1.089 0.000 0.253 15 V C 1.983 178.171 176.094 0.156 0.000 1.065 15 V CA 1.655 64.055 62.300 0.166 0.000 1.039 15 V CB -0.295 31.636 31.823 0.180 0.000 0.647 15 V HN 0.388 nan 8.190 nan 0.000 0.446 16 N N -0.292 118.526 118.700 0.197 0.000 2.396 16 N HA -0.064 4.022 4.740 -1.089 0.000 0.180 16 N C 1.674 177.269 175.510 0.142 0.000 1.028 16 N CA 1.123 54.297 53.050 0.207 0.000 0.893 16 N CB -0.088 38.435 38.487 0.060 0.000 0.967 16 N HN 0.422 nan 8.380 nan 0.000 0.440 17 V N 1.302 121.272 119.914 0.094 0.000 2.295 17 V HA -0.173 3.294 4.120 -1.089 0.000 0.246 17 V C 2.318 178.497 176.094 0.141 0.000 1.049 17 V CA 1.097 63.456 62.300 0.098 0.000 1.024 17 V CB -0.501 31.360 31.823 0.064 0.000 0.648 17 V HN 0.191 nan 8.190 nan 0.000 0.447 18 L N -0.150 121.143 121.223 0.116 0.000 2.156 18 L HA 0.067 3.754 4.340 -1.089 0.000 0.208 18 L C 1.511 178.432 176.870 0.086 0.000 1.095 18 L CA 1.301 56.193 54.840 0.087 0.000 0.770 18 L CB -0.432 41.662 42.059 0.058 0.000 0.914 18 L HN 0.189 nan 8.230 nan 0.000 0.439 19 R N 0.280 120.845 120.500 0.108 0.000 2.637 19 R HA 0.265 3.952 4.340 -1.089 0.000 0.269 19 R C -2.105 174.298 176.300 0.173 0.000 1.089 19 R CA -1.758 54.384 56.100 0.069 0.000 1.177 19 R CB -0.317 29.925 30.300 -0.097 0.000 1.091 19 R HN 0.050 nan 8.270 nan 0.000 0.540 20 P HA -0.067 nan 4.420 nan 0.000 0.266 20 P C -0.097 177.175 177.300 -0.046 0.000 1.195 20 P CA 0.129 63.254 63.100 0.043 0.000 0.768 20 P CB 0.585 32.289 31.700 0.007 0.000 0.838 21 K N 3.057 123.351 120.400 -0.178 0.000 2.160 21 K HA -0.242 3.425 4.320 -1.089 0.000 0.206 21 K C 1.526 177.573 176.600 -0.922 0.000 1.047 21 K CA 1.966 57.818 56.287 -0.725 0.000 0.930 21 K CB 0.000 32.200 32.500 -0.500 0.000 0.720 21 K HN 0.582 nan 8.250 nan 0.000 0.450 22 E N -0.825 119.115 120.200 -0.434 0.000 2.268 22 E HA -0.247 3.450 4.350 -1.089 0.000 0.195 22 E C 1.854 178.294 176.600 -0.266 0.000 0.995 22 E CA 0.885 57.085 56.400 -0.334 0.000 0.836 22 E CB -0.580 29.018 29.700 -0.170 0.000 0.763 22 E HN 0.464 nan 8.360 nan 0.000 0.491 23 Y N 1.829 121.948 120.300 -0.302 0.000 2.165 23 Y HA -0.218 3.677 4.550 -1.091 0.000 0.286 23 Y C 1.722 177.528 175.900 -0.157 0.000 1.155 23 Y CA 2.134 60.172 58.100 -0.104 0.000 1.164 23 Y CB -0.112 38.386 38.460 0.064 0.000 0.978 23 Y HN 0.361 nan 8.280 nan 0.000 0.513 24 W N -1.384 119.734 121.300 -0.304 0.000 2.975 24 W HA 0.261 4.266 4.660 -1.092 0.000 0.316 24 W C -0.056 176.086 176.519 -0.629 0.000 1.131 24 W CA 0.243 57.048 57.345 -0.900 0.000 1.624 24 W CB -0.491 28.688 29.460 -0.469 0.000 1.038 24 W HN 0.044 nan 8.180 nan 0.000 0.571 25 D N 2.397 122.358 120.400 -0.731 0.000 2.713 25 D HA -0.018 3.969 4.640 -1.089 0.000 0.229 25 D C 1.315 177.408 176.300 -0.345 0.000 1.136 25 D CA -0.527 53.115 54.000 -0.596 0.000 1.010 25 D CB -0.634 39.679 40.800 -0.811 0.000 1.084 25 D HN 0.257 nan 8.370 nan 0.000 0.495 26 Y N 0.170 120.384 120.300 -0.144 0.000 2.403 26 Y HA -0.036 3.865 4.550 -1.082 0.000 0.291 26 Y C 1.502 177.395 175.900 -0.011 0.000 1.143 26 Y CA 0.797 58.874 58.100 -0.038 0.000 1.257 26 Y CB -0.586 37.941 38.460 0.112 0.000 0.984 26 Y HN 0.167 nan 8.280 nan 0.000 0.550 27 E N 0.818 120.869 120.200 -0.249 0.000 2.265 27 E HA -0.086 3.610 4.350 -1.089 0.000 0.196 27 E C 2.058 178.623 176.600 -0.057 0.000 0.996 27 E CA 0.784 57.124 56.400 -0.101 0.000 0.832 27 E CB -0.137 29.446 29.700 -0.195 0.000 0.756 27 E HN 0.666 nan 8.360 nan 0.000 0.491 28 A N 0.800 123.558 122.820 -0.104 0.000 2.251 28 A HA 0.071 3.737 4.320 -1.089 0.000 0.209 28 A C 0.855 178.407 177.584 -0.054 0.000 1.187 28 A CA -0.303 51.680 52.037 -0.091 0.000 0.823 28 A CB -0.092 18.818 19.000 -0.149 0.000 0.846 28 A HN 0.177 nan 8.150 nan 0.000 0.486 29 L N 2.194 123.406 121.223 -0.019 0.000 2.578 29 L HA 0.234 3.920 4.340 -1.089 0.000 0.279 29 L C 0.527 177.394 176.870 -0.005 0.000 1.227 29 L CA 1.134 55.968 54.840 -0.011 0.000 0.900 29 L CB 0.231 42.308 42.059 0.030 0.000 1.144 29 L HN 0.340 nan 8.230 nan 0.000 0.496 30 T N 2.804 117.339 114.554 -0.032 0.000 2.829 30 T HA 0.680 4.376 4.350 -1.089 0.000 0.280 30 T C -0.352 174.281 174.700 -0.112 0.000 0.999 30 T CA -0.867 61.221 62.100 -0.020 0.000 0.983 30 T CB 1.411 70.275 68.868 -0.007 0.000 0.968 30 T HN 0.400 nan 8.240 nan 0.000 0.446 31 V N 3.164 122.965 119.914 -0.189 0.000 2.532 31 V HA 0.354 3.821 4.120 -1.089 0.000 0.295 31 V C 0.266 176.014 176.094 -0.576 0.000 1.041 31 V CA -0.809 61.146 62.300 -0.575 0.000 0.926 31 V CB 1.652 32.718 31.823 -1.260 0.000 0.992 31 V HN 0.943 nan 8.190 nan 0.000 0.457 32 Q N 3.571 123.094 119.800 -0.461 0.000 2.441 32 Q HA 0.196 3.882 4.340 -1.089 0.000 0.234 32 Q C -1.211 174.603 176.000 -0.310 0.000 1.078 32 Q CA -0.155 55.487 55.803 -0.268 0.000 0.907 32 Q CB 0.591 29.252 28.738 -0.129 0.000 1.269 32 Q HN 0.662 nan 8.270 nan 0.000 0.502 33 W N 1.670 122.966 121.300 -0.007 0.000 2.253 33 W HA 0.281 4.287 4.660 -1.090 0.000 0.322 33 W C 1.131 177.655 176.519 0.008 0.000 1.342 33 W CA -0.327 57.016 57.345 -0.004 0.000 1.218 33 W CB 0.557 30.012 29.460 -0.008 0.000 1.205 33 W HN 0.605 nan 8.180 nan 0.000 0.551 34 G N 1.665 110.602 108.800 0.227 0.000 2.516 34 G HA2 0.171 3.478 3.960 -1.089 0.000 0.276 34 G HA3 0.171 3.478 3.960 -1.089 0.000 0.276 34 G C -0.533 174.484 174.900 0.195 0.000 1.390 34 G CA -0.746 44.459 45.100 0.175 0.000 1.050 34 G HN 0.377 nan 8.290 nan 0.000 0.519 35 E N 0.441 120.741 120.200 0.166 0.000 1.996 35 E HA 0.035 3.732 4.350 -1.089 0.000 0.280 35 E C 1.071 177.761 176.600 0.151 0.000 1.092 35 E CA -0.186 56.280 56.400 0.110 0.000 0.862 35 E CB 1.481 31.199 29.700 0.030 0.000 1.066 35 E HN 0.669 nan 8.360 nan 0.000 0.396 36 Q N 2.670 122.555 119.800 0.142 0.000 2.152 36 Q HA -0.215 3.471 4.340 -1.089 0.000 0.206 36 Q C 0.213 176.280 176.000 0.111 0.000 0.985 36 Q CA 1.536 57.431 55.803 0.153 0.000 0.863 36 Q CB 0.306 29.093 28.738 0.081 0.000 0.904 36 Q HN 0.360 nan 8.270 nan 0.000 0.422 37 D N 0.528 120.950 120.400 0.037 0.000 2.350 37 D HA -0.104 3.882 4.640 -1.089 0.000 0.216 37 D C 0.808 177.053 176.300 -0.093 0.000 0.968 37 D CA 0.705 54.697 54.000 -0.012 0.000 0.894 37 D CB -0.162 40.629 40.800 -0.016 0.000 0.909 37 D HN 0.294 nan 8.370 nan 0.000 0.520 38 D N -0.910 119.365 120.400 -0.208 0.000 2.347 38 D HA -0.055 3.932 4.640 -1.089 0.000 0.215 38 D C -0.290 175.562 176.300 -0.745 0.000 0.976 38 D CA 0.575 54.256 54.000 -0.532 0.000 0.884 38 D CB 0.149 40.481 40.800 -0.780 0.000 0.915 38 D HN 0.277 nan 8.370 nan 0.000 0.526 39 Y N 0.290 120.594 120.300 0.006 0.000 2.373 39 Y HA 0.405 4.304 4.550 -1.086 0.000 0.336 39 Y C 0.237 176.132 175.900 -0.009 0.000 0.979 39 Y CA -0.961 57.142 58.100 0.005 0.000 1.080 39 Y CB 1.613 40.080 38.460 0.013 0.000 1.190 39 Y HN -0.319 nan 8.280 nan 0.000 0.446 40 E N 1.783 122.058 120.200 0.126 0.000 2.244 40 E HA 0.625 4.322 4.350 -1.089 0.000 0.266 40 E C -1.304 175.321 176.600 0.041 0.000 0.914 40 E CA -1.201 55.230 56.400 0.052 0.000 0.794 40 E CB 3.029 32.741 29.700 0.020 0.000 1.210 40 E HN 0.278 nan 8.360 nan 0.000 0.414 41 V N 2.786 122.683 119.914 -0.028 0.000 2.383 41 V HA 0.063 3.529 4.120 -1.089 0.000 0.275 41 V C 0.783 176.879 176.094 0.003 0.000 1.036 41 V CA -0.120 62.136 62.300 -0.073 0.000 0.889 41 V CB 1.188 32.803 31.823 -0.346 0.000 0.985 41 V HN 0.598 nan 8.190 nan 0.000 0.459 42 V N 4.964 124.926 119.914 0.081 0.000 2.581 42 V HA 0.231 3.698 4.120 -1.089 0.000 0.240 42 V C 0.683 176.853 176.094 0.128 0.000 1.054 42 V CA 0.948 63.300 62.300 0.086 0.000 1.076 42 V CB 0.003 31.870 31.823 0.073 0.000 0.748 42 V HN 1.002 nan 8.190 nan 0.000 0.474 43 R N -0.001 120.618 120.500 0.199 0.000 2.663 43 R HA 0.482 4.168 4.340 -1.089 0.000 0.267 43 R C -0.951 175.517 176.300 0.279 0.000 1.038 43 R CA -0.816 55.410 56.100 0.211 0.000 0.886 43 R CB 1.661 32.038 30.300 0.128 0.000 1.249 43 R HN -0.023 nan 8.270 nan 0.000 0.463 44 K N 1.291 121.813 120.400 0.204 0.000 2.322 44 K HA 0.206 3.873 4.320 -1.089 0.000 0.283 44 K C -0.087 176.487 176.600 -0.043 0.000 1.042 44 K CA -0.335 55.940 56.287 -0.021 0.000 0.958 44 K CB 1.198 33.636 32.500 -0.103 0.000 0.984 44 K HN 0.517 nan 8.250 nan 0.000 0.473 45 V N 2.812 122.660 119.914 -0.109 0.000 3.528 45 V HA 0.214 3.681 4.120 -1.089 0.000 0.294 45 V C 0.695 176.725 176.094 -0.106 0.000 1.404 45 V CA 0.140 62.406 62.300 -0.056 0.000 1.065 45 V CB -0.524 31.299 31.823 -0.001 0.000 0.904 45 V HN 1.165 nan 8.190 nan 0.000 0.435 46 G N 2.205 110.885 108.800 -0.201 0.000 2.888 46 G HA2 -0.161 3.146 3.960 -1.089 0.000 0.441 46 G HA3 -0.161 3.146 3.960 -1.089 0.000 0.441 46 G C -0.283 174.528 174.900 -0.148 0.000 1.461 46 G CA 0.009 44.999 45.100 -0.184 0.000 0.897 46 G HN 0.834 nan 8.290 nan 0.000 0.547 47 R N 0.219 120.651 120.500 -0.114 0.000 2.643 47 R HA 0.744 4.430 4.340 -1.089 0.000 0.269 47 R C 0.265 176.516 176.300 -0.081 0.000 1.037 47 R CA -0.106 55.927 56.100 -0.113 0.000 0.894 47 R CB 1.080 31.331 30.300 -0.082 0.000 1.238 47 R HN 1.807 nan 8.270 nan 0.000 0.459 48 G N 0.956 109.714 108.800 -0.069 0.000 3.008 48 G HA2 0.400 3.707 3.960 -1.089 0.000 0.181 48 G HA3 0.400 3.707 3.960 -1.089 0.000 0.181 48 G C -0.234 174.598 174.900 -0.113 0.000 1.309 48 G CA -0.441 44.616 45.100 -0.073 0.000 1.009 48 G HN 0.524 nan 8.290 nan 0.000 0.584 49 K N -1.744 118.537 120.400 -0.198 0.000 2.567 49 K HA 0.132 3.798 4.320 -1.089 0.000 0.199 49 K C -0.366 175.926 176.600 -0.514 0.000 1.412 49 K CA 0.182 56.266 56.287 -0.339 0.000 1.020 49 K CB 0.749 32.917 32.500 -0.553 0.000 1.487 49 K HN 0.478 nan 8.250 nan 0.000 0.531 50 Y N 1.917 122.234 120.300 0.028 0.000 2.921 50 Y HA 0.468 4.363 4.550 -1.092 0.000 0.346 50 Y C -0.462 175.469 175.900 0.053 0.000 1.182 50 Y CA -0.927 57.198 58.100 0.043 0.000 1.319 50 Y CB 0.165 38.654 38.460 0.049 0.000 1.403 50 Y HN -0.126 nan 8.280 nan 0.000 0.554 51 S N -0.400 115.367 115.700 0.112 0.000 2.595 51 S HA 0.652 4.468 4.470 -1.089 0.000 0.270 51 S C -1.363 173.275 174.600 0.063 0.000 1.145 51 S CA -1.353 56.921 58.200 0.123 0.000 0.825 51 S CB 2.063 65.332 63.200 0.116 0.000 1.107 51 S HN 0.445 nan 8.310 nan 0.000 0.461 52 E N 0.140 120.387 120.200 0.079 0.000 2.293 52 E HA 0.714 4.410 4.350 -1.089 0.000 0.270 52 E C -1.420 175.077 176.600 -0.171 0.000 0.879 52 E CA -1.174 55.151 56.400 -0.125 0.000 0.756 52 E CB 2.289 31.890 29.700 -0.164 0.000 1.208 52 E HN 0.425 nan 8.360 nan 0.000 0.428 53 V N 2.344 122.033 119.914 -0.374 0.000 2.628 53 V HA 0.562 4.029 4.120 -1.089 0.000 0.306 53 V C -0.954 174.885 176.094 -0.425 0.000 1.045 53 V CA -0.734 61.461 62.300 -0.175 0.000 0.905 53 V CB 0.632 32.426 31.823 -0.049 0.000 0.997 53 V HN 0.558 nan 8.190 nan 0.000 0.436 54 F N 0.707 120.719 119.950 0.104 0.000 2.588 54 F HA 0.473 4.348 4.527 -1.088 0.000 0.310 54 F C 0.178 176.057 175.800 0.132 0.000 1.082 54 F CA -0.767 57.294 58.000 0.103 0.000 0.929 54 F CB 1.779 40.835 39.000 0.094 0.000 1.254 54 F HN 0.494 nan 8.300 nan 0.000 0.455 55 E N 1.055 121.443 120.200 0.312 0.000 2.360 55 E HA 0.522 4.219 4.350 -1.089 0.000 0.269 55 E C -0.164 176.574 176.600 0.231 0.000 1.022 55 E CA -0.051 56.512 56.400 0.272 0.000 0.887 55 E CB 0.872 30.703 29.700 0.218 0.000 0.990 55 E HN 0.832 nan 8.360 nan 0.000 0.426 56 G N 3.138 112.052 108.800 0.190 0.000 3.105 56 G HA2 0.614 3.921 3.960 -1.089 0.000 0.277 56 G HA3 0.614 3.921 3.960 -1.089 0.000 0.277 56 G C -1.521 173.442 174.900 0.105 0.000 1.375 56 G CA -0.711 44.474 45.100 0.141 0.000 0.962 56 G HN 0.540 nan 8.290 nan 0.000 0.541 57 I N -0.367 120.271 120.570 0.115 0.000 2.656 57 I HA 0.364 3.880 4.170 -1.089 0.000 0.292 57 I C -0.577 175.625 176.117 0.141 0.000 1.144 57 I CA -0.753 60.600 61.300 0.089 0.000 1.038 57 I CB 2.325 40.348 38.000 0.038 0.000 1.244 57 I HN 0.537 nan 8.210 nan 0.000 0.420 58 N N 5.181 123.960 118.700 0.131 0.000 2.406 58 N HA 0.204 4.290 4.740 -1.089 0.000 0.251 58 N C 0.997 176.479 175.510 -0.048 0.000 1.069 58 N CA -0.345 52.733 53.050 0.046 0.000 0.947 58 N CB 1.047 39.595 38.487 0.102 0.000 1.111 58 N HN 0.553 nan 8.380 nan 0.000 0.497 59 V N 1.020 120.866 119.914 -0.114 0.000 3.444 59 V HA 0.014 3.481 4.120 -1.089 0.000 0.271 59 V C 1.004 177.050 176.094 -0.079 0.000 1.188 59 V CA 0.909 63.160 62.300 -0.080 0.000 1.168 59 V CB -0.693 31.084 31.823 -0.077 0.000 0.810 59 V HN 0.607 nan 8.190 nan 0.000 0.500 60 N N 2.649 121.290 118.700 -0.098 0.000 2.182 60 N HA -0.053 4.033 4.740 -1.089 0.000 0.186 60 N C 1.588 177.075 175.510 -0.039 0.000 1.036 60 N CA 1.586 54.594 53.050 -0.071 0.000 0.850 60 N CB -0.359 38.078 38.487 -0.084 0.000 1.010 60 N HN 0.748 nan 8.380 nan 0.000 0.432 61 N N -0.308 118.375 118.700 -0.027 0.000 2.205 61 N HA 0.053 4.139 4.740 -1.089 0.000 0.201 61 N C -0.508 175.001 175.510 -0.002 0.000 1.128 61 N CA 0.124 53.169 53.050 -0.008 0.000 0.867 61 N CB -0.159 38.331 38.487 0.006 0.000 0.996 61 N HN -0.004 nan 8.380 nan 0.000 0.503 62 N N 0.229 118.925 118.700 -0.007 0.000 2.713 62 N HA -0.159 3.927 4.740 -1.089 0.000 0.251 62 N C -1.016 174.494 175.510 -0.001 0.000 1.117 62 N CA 0.868 53.915 53.050 -0.005 0.000 0.770 62 N CB -0.939 37.543 38.487 -0.009 0.000 1.137 62 N HN 0.553 nan 8.380 nan 0.000 0.566 63 E N 1.279 121.488 120.200 0.016 0.000 2.366 63 E HA 0.164 3.860 4.350 -1.089 0.000 0.266 63 E C 0.611 177.221 176.600 0.016 0.000 1.051 63 E CA -0.078 56.333 56.400 0.018 0.000 0.884 63 E CB 1.058 30.785 29.700 0.045 0.000 1.006 63 E HN 0.112 nan 8.360 nan 0.000 0.417 64 K N 1.094 121.463 120.400 -0.051 0.000 2.355 64 K HA 0.162 3.829 4.320 -1.089 0.000 0.270 64 K C 0.168 176.800 176.600 0.054 0.000 1.003 64 K CA -0.110 56.110 56.287 -0.112 0.000 0.957 64 K CB 0.343 32.535 32.500 -0.514 0.000 0.939 64 K HN 0.624 nan 8.250 nan 0.000 0.482 65 C N 0.257 119.637 119.300 0.134 0.000 3.318 65 C HA 0.663 4.470 4.460 -1.089 0.000 0.329 65 C C -0.818 174.362 174.990 0.317 0.000 1.449 65 C CA -1.227 57.936 59.018 0.242 0.000 1.397 65 C CB 0.616 28.463 27.740 0.178 0.000 1.810 65 C HN 0.560 nan 8.230 nan 0.000 0.449 66 I N 1.549 122.314 120.570 0.325 0.000 2.474 66 I HA 0.532 4.049 4.170 -1.089 0.000 0.294 66 I C -0.483 175.830 176.117 0.326 0.000 1.005 66 I CA -0.659 60.842 61.300 0.336 0.000 1.113 66 I CB 1.618 39.797 38.000 0.297 0.000 1.289 66 I HN 0.664 nan 8.210 nan 0.000 0.436 67 I N 5.579 126.342 120.570 0.322 0.000 2.418 67 I HA 0.315 3.831 4.170 -1.089 0.000 0.287 67 I C -0.122 176.231 176.117 0.394 0.000 1.008 67 I CA -0.711 60.755 61.300 0.277 0.000 1.104 67 I CB 2.034 40.143 38.000 0.182 0.000 1.264 67 I HN 0.419 nan 8.210 nan 0.000 0.438 68 K N 8.000 128.615 120.400 0.358 0.000 2.367 68 K HA 0.573 4.239 4.320 -1.089 0.000 0.263 68 K C -1.091 175.684 176.600 0.291 0.000 1.000 68 K CA -0.508 55.994 56.287 0.360 0.000 0.891 68 K CB 1.106 33.867 32.500 0.436 0.000 1.117 68 K HN 0.575 nan 8.250 nan 0.000 0.443 69 I N 6.086 126.856 120.570 0.333 0.000 2.304 69 I HA 0.175 3.692 4.170 -1.089 0.000 0.291 69 I C -0.184 176.066 176.117 0.222 0.000 1.018 69 I CA -0.771 60.684 61.300 0.257 0.000 1.260 69 I CB 1.125 39.287 38.000 0.269 0.000 1.390 69 I HN 0.437 nan 8.210 nan 0.000 0.475 70 L N 8.020 129.349 121.223 0.177 0.000 2.312 70 L HA 0.248 3.934 4.340 -1.089 0.000 0.287 70 L C 0.446 177.407 176.870 0.152 0.000 1.091 70 L CA -0.574 54.369 54.840 0.172 0.000 0.846 70 L CB -0.102 42.050 42.059 0.154 0.000 1.219 70 L HN 0.505 nan 8.230 nan 0.000 0.439 71 K N 3.785 124.297 120.400 0.186 0.000 2.561 71 K HA 0.043 3.710 4.320 -1.089 0.000 0.280 71 K C -2.295 174.380 176.600 0.125 0.000 0.975 71 K CA -1.273 55.118 56.287 0.173 0.000 1.024 71 K CB -0.122 32.517 32.500 0.231 0.000 0.883 71 K HN 0.211 nan 8.250 nan 0.000 0.496 72 P HA 0.233 nan 4.420 nan 0.000 0.278 72 P C -0.750 176.532 177.300 -0.029 0.000 1.238 72 P CA -0.383 62.733 63.100 0.027 0.000 0.794 72 P CB 0.979 32.693 31.700 0.024 0.000 0.955 73 V N 1.731 121.596 119.914 -0.082 0.000 3.108 73 V HA 0.227 3.693 4.120 -1.089 0.000 0.287 73 V C -0.765 175.245 176.094 -0.141 0.000 1.436 73 V CA -0.913 61.285 62.300 -0.170 0.000 1.001 73 V CB 2.659 34.437 31.823 -0.075 0.000 1.141 73 V HN 0.575 nan 8.190 nan 0.000 0.443 74 K N 3.683 123.966 120.400 -0.194 0.000 2.297 74 K HA 0.301 3.967 4.320 -1.089 0.000 0.286 74 K C 0.732 177.317 176.600 -0.024 0.000 1.053 74 K CA -0.248 55.984 56.287 -0.092 0.000 0.940 74 K CB 1.511 33.958 32.500 -0.088 0.000 1.019 74 K HN 0.615 nan 8.250 nan 0.000 0.475 75 K N 4.119 124.526 120.400 0.013 0.000 2.127 75 K HA -0.230 3.437 4.320 -1.089 0.000 0.208 75 K C 1.806 178.461 176.600 0.091 0.000 1.047 75 K CA 2.004 58.324 56.287 0.055 0.000 0.927 75 K CB 0.015 32.548 32.500 0.056 0.000 0.716 75 K HN 0.749 nan 8.250 nan 0.000 0.450 76 K N 0.321 120.780 120.400 0.099 0.000 2.026 76 K HA -0.156 3.511 4.320 -1.089 0.000 0.208 76 K C 1.775 178.475 176.600 0.166 0.000 1.048 76 K CA 1.714 58.111 56.287 0.183 0.000 0.929 76 K CB 0.008 32.617 32.500 0.181 0.000 0.713 76 K HN 0.073 nan 8.250 nan 0.000 0.439 77 K N 0.301 120.746 120.400 0.076 0.000 2.155 77 K HA -0.022 3.644 4.320 -1.089 0.000 0.203 77 K C 2.099 178.710 176.600 0.019 0.000 1.052 77 K CA 1.022 57.324 56.287 0.024 0.000 0.948 77 K CB -0.030 32.482 32.500 0.021 0.000 0.728 77 K HN 0.165 nan 8.250 nan 0.000 0.448 78 I N 1.558 122.157 120.570 0.048 0.000 2.127 78 I HA -0.341 3.176 4.170 -1.089 0.000 0.241 78 I C 2.161 178.321 176.117 0.072 0.000 1.075 78 I CA 1.507 62.852 61.300 0.075 0.000 1.334 78 I CB -0.248 37.813 38.000 0.101 0.000 1.040 78 I HN 0.128 nan 8.210 nan 0.000 0.405 79 K N 0.294 120.754 120.400 0.100 0.000 2.032 79 K HA -0.233 3.434 4.320 -1.089 0.000 0.209 79 K C 2.284 178.920 176.600 0.061 0.000 1.048 79 K CA 1.413 57.776 56.287 0.128 0.000 0.927 79 K CB -0.282 32.358 32.500 0.233 0.000 0.712 79 K HN 0.225 nan 8.250 nan 0.000 0.441 80 R N 1.499 121.921 120.500 -0.131 0.000 2.080 80 R HA -0.222 3.465 4.340 -1.089 0.000 0.236 80 R C 2.264 178.452 176.300 -0.187 0.000 1.137 80 R CA 2.052 57.826 56.100 -0.542 0.000 0.943 80 R CB -0.113 29.702 30.300 -0.809 0.000 0.846 80 R HN 0.250 nan 8.270 nan 0.000 0.431 81 E N 0.156 120.309 120.200 -0.079 0.000 2.051 81 E HA -0.200 3.497 4.350 -1.089 0.000 0.192 81 E C 2.017 178.626 176.600 0.014 0.000 0.991 81 E CA 1.627 58.032 56.400 0.010 0.000 0.799 81 E CB -0.098 29.647 29.700 0.075 0.000 0.748 81 E HN 0.425 nan 8.360 nan 0.000 0.449 82 I N 0.571 121.147 120.570 0.009 0.000 2.142 82 I HA -0.262 3.254 4.170 -1.089 0.000 0.240 82 I C 2.607 178.704 176.117 -0.033 0.000 1.078 82 I CA 1.258 62.545 61.300 -0.023 0.000 1.343 82 I CB -0.276 37.695 38.000 -0.047 0.000 1.046 82 I HN 0.065 nan 8.210 nan 0.000 0.405 83 K N 1.567 121.973 120.400 0.010 0.000 2.063 83 K HA -0.158 3.509 4.320 -1.089 0.000 0.208 83 K C 1.890 178.505 176.600 0.024 0.000 1.048 83 K CA 1.661 57.978 56.287 0.049 0.000 0.928 83 K CB -0.344 32.261 32.500 0.175 0.000 0.713 83 K HN 0.245 nan 8.250 nan 0.000 0.442 84 I N 0.282 120.839 120.570 -0.022 0.000 2.179 84 I HA -0.302 3.215 4.170 -1.089 0.000 0.242 84 I C 2.111 178.088 176.117 -0.234 0.000 1.088 84 I CA 1.178 62.370 61.300 -0.179 0.000 1.357 84 I CB -0.248 37.606 38.000 -0.244 0.000 1.051 84 I HN 0.150 nan 8.210 nan 0.000 0.409 85 L N 0.026 121.128 121.223 -0.201 0.000 2.043 85 L HA -0.295 3.391 4.340 -1.089 0.000 0.212 85 L C 2.690 179.466 176.870 -0.157 0.000 1.075 85 L CA 1.624 56.329 54.840 -0.226 0.000 0.752 85 L CB -0.639 41.369 42.059 -0.085 0.000 0.891 85 L HN 0.336 nan 8.230 nan 0.000 0.432 86 Q N -0.442 119.295 119.800 -0.104 0.000 2.084 86 Q HA -0.194 3.492 4.340 -1.089 0.000 0.202 86 Q C 2.028 178.010 176.000 -0.029 0.000 0.978 86 Q CA 1.507 57.269 55.803 -0.069 0.000 0.844 86 Q CB -0.159 28.541 28.738 -0.063 0.000 0.898 86 Q HN 0.485 nan 8.270 nan 0.000 0.426 87 N N 0.368 119.052 118.700 -0.027 0.000 2.223 87 N HA -0.095 3.991 4.740 -1.089 0.000 0.185 87 N C 1.472 177.036 175.510 0.091 0.000 1.016 87 N CA 1.021 54.107 53.050 0.060 0.000 0.863 87 N CB 0.019 38.486 38.487 -0.034 0.000 0.983 87 N HN 0.234 nan 8.380 nan 0.000 0.429 88 L N -0.633 120.572 121.223 -0.030 0.000 2.554 88 L HA 0.198 3.885 4.340 -1.089 0.000 0.225 88 L C 0.590 177.450 176.870 -0.017 0.000 1.104 88 L CA -0.372 54.477 54.840 0.014 0.000 0.866 88 L CB 0.190 42.091 42.059 -0.264 0.000 1.047 88 L HN 0.040 nan 8.230 nan 0.000 0.468 89 C N 1.533 120.798 119.300 -0.058 0.000 2.538 89 C HA 0.288 4.095 4.460 -1.089 0.000 0.408 89 C C 1.838 176.792 174.990 -0.061 0.000 1.421 89 C CA 1.113 60.091 59.018 -0.067 0.000 1.642 89 C CB -0.824 26.883 27.740 -0.054 0.000 2.553 89 C HN 0.876 nan 8.230 nan 0.000 0.604 90 G N 4.138 112.879 108.800 -0.099 0.000 2.234 90 G HA2 -0.113 3.193 3.960 -1.089 0.000 0.235 90 G HA3 -0.113 3.193 3.960 -1.089 0.000 0.235 90 G C 0.512 175.245 174.900 -0.279 0.000 0.997 90 G CA 0.230 45.252 45.100 -0.129 0.000 0.623 90 G HN 1.442 nan 8.290 nan 0.000 0.514 91 G N 1.416 109.936 108.800 -0.468 0.000 2.544 91 G HA2 0.517 3.824 3.960 -1.089 0.000 0.242 91 G HA3 0.517 3.824 3.960 -1.089 0.000 0.242 91 G C -1.572 172.986 174.900 -0.570 0.000 1.247 91 G CA -0.071 44.383 45.100 -1.077 0.000 0.840 91 G HN 0.328 nan 8.290 nan 0.000 0.578 92 P HA 0.047 nan 4.420 nan 0.000 0.267 92 P C -0.114 177.090 177.300 -0.160 0.000 1.209 92 P CA -0.134 62.813 63.100 -0.255 0.000 0.763 92 P CB 0.591 32.163 31.700 -0.212 0.000 0.816 93 N N 0.329 118.972 118.700 -0.095 0.000 2.708 93 N HA -0.133 3.953 4.740 -1.089 0.000 0.251 93 N C -0.174 175.347 175.510 0.018 0.000 1.123 93 N CA 0.930 53.957 53.050 -0.038 0.000 0.739 93 N CB -1.254 37.201 38.487 -0.054 0.000 1.113 93 N HN 0.450 nan 8.380 nan 0.000 0.561 94 I N 0.784 121.358 120.570 0.006 0.000 2.331 94 I HA 0.203 3.720 4.170 -1.089 0.000 0.292 94 I C 1.314 177.470 176.117 0.065 0.000 0.998 94 I CA -0.771 60.577 61.300 0.079 0.000 1.267 94 I CB 1.227 39.192 38.000 -0.059 0.000 1.386 94 I HN -0.197 nan 8.210 nan 0.000 0.476 95 V N 7.330 127.338 119.914 0.157 0.000 2.720 95 V HA -0.088 3.378 4.120 -1.089 0.000 0.307 95 V C 0.676 176.846 176.094 0.127 0.000 1.071 95 V CA 0.267 62.646 62.300 0.131 0.000 1.199 95 V CB 0.511 32.402 31.823 0.114 0.000 0.900 95 V HN 0.789 nan 8.190 nan 0.000 0.494 96 K N 5.699 126.187 120.400 0.148 0.000 2.262 96 K HA 0.355 4.021 4.320 -1.089 0.000 0.282 96 K C -0.673 176.032 176.600 0.175 0.000 1.066 96 K CA -0.795 55.558 56.287 0.110 0.000 0.901 96 K CB 0.944 33.484 32.500 0.067 0.000 1.089 96 K HN 0.609 nan 8.250 nan 0.000 0.476 97 L N 7.079 128.342 121.223 0.066 0.000 2.433 97 L HA 0.116 3.802 4.340 -1.089 0.000 0.284 97 L C 0.319 177.105 176.870 -0.141 0.000 1.120 97 L CA 0.480 55.233 54.840 -0.145 0.000 0.879 97 L CB 0.186 42.136 42.059 -0.181 0.000 1.232 97 L HN 0.848 nan 8.230 nan 0.000 0.454 98 L N 2.750 123.880 121.223 -0.154 0.000 2.209 98 L HA 0.214 3.901 4.340 -1.089 0.000 0.207 98 L C 0.314 177.117 176.870 -0.111 0.000 1.094 98 L CA 0.471 55.258 54.840 -0.089 0.000 0.790 98 L CB -0.087 41.953 42.059 -0.031 0.000 0.932 98 L HN 0.612 nan 8.230 nan 0.000 0.447 99 D N -1.399 118.873 120.400 -0.213 0.000 2.653 99 D HA 0.486 4.473 4.640 -1.089 0.000 0.258 99 D C -1.405 174.754 176.300 -0.236 0.000 1.252 99 D CA -0.384 53.509 54.000 -0.178 0.000 0.777 99 D CB 2.472 43.194 40.800 -0.130 0.000 1.339 99 D HN -0.165 nan 8.370 nan 0.000 0.422 100 I N 1.394 121.880 120.570 -0.140 0.000 2.534 100 I HA 0.467 3.983 4.170 -1.089 0.000 0.286 100 I C -0.104 176.105 176.117 0.154 0.000 1.094 100 I CA -0.985 60.263 61.300 -0.087 0.000 1.055 100 I CB 1.779 39.622 38.000 -0.261 0.000 1.225 100 I HN 0.191 nan 8.210 nan 0.000 0.435 101 V N 3.525 123.608 119.914 0.282 0.000 3.158 101 V HA 0.871 4.338 4.120 -1.089 0.000 0.311 101 V C -0.929 175.332 176.094 0.279 0.000 1.181 101 V CA -0.740 61.780 62.300 0.367 0.000 1.054 101 V CB 2.429 34.388 31.823 0.227 0.000 1.085 101 V HN 0.982 nan 8.190 nan 0.000 0.446 102 R N 0.095 120.629 120.500 0.056 0.000 2.692 102 R HA 0.450 4.136 4.340 -1.089 0.000 0.269 102 R C -1.471 174.745 176.300 -0.141 0.000 1.030 102 R CA -0.649 55.355 56.100 -0.159 0.000 0.882 102 R CB 1.506 31.446 30.300 -0.601 0.000 1.250 102 R HN 0.805 nan 8.270 nan 0.000 0.465 103 D N 1.608 121.937 120.400 -0.119 0.000 2.417 103 D HA -0.038 3.948 4.640 -1.089 0.000 0.250 103 D C 0.334 176.548 176.300 -0.143 0.000 1.166 103 D CA 0.418 54.373 54.000 -0.076 0.000 0.881 103 D CB 1.368 42.148 40.800 -0.035 0.000 1.164 103 D HN 0.597 nan 8.370 nan 0.000 0.467 104 Q N 2.391 122.104 119.800 -0.144 0.000 2.234 104 Q HA -0.212 3.475 4.340 -1.089 0.000 0.206 104 Q C 0.829 176.547 176.000 -0.470 0.000 0.980 104 Q CA 1.530 57.141 55.803 -0.319 0.000 0.869 104 Q CB 0.137 28.645 28.738 -0.383 0.000 0.912 104 Q HN 0.663 nan 8.270 nan 0.000 0.436 105 H N -2.016 117.011 119.070 -0.072 0.000 2.460 105 H HA 0.043 3.945 4.556 -1.089 0.000 0.297 105 H C 2.247 177.537 175.328 -0.063 0.000 1.023 105 H CA 1.231 57.243 56.048 -0.060 0.000 1.321 105 H CB 0.240 29.977 29.762 -0.041 0.000 1.455 105 H HN 0.173 nan 8.280 nan 0.000 0.539 106 S N 0.598 116.320 115.700 0.035 0.000 2.501 106 S HA -0.017 3.800 4.470 -1.089 0.000 0.220 106 S C 0.925 175.490 174.600 -0.058 0.000 0.997 106 S CA -0.081 58.117 58.200 -0.003 0.000 0.919 106 S CB 0.085 63.287 63.200 0.003 0.000 0.778 106 S HN 0.243 nan 8.310 nan 0.000 0.523 107 K N 1.438 121.768 120.400 -0.117 0.000 2.905 107 K HA -0.136 3.531 4.320 -1.089 0.000 0.256 107 K C -0.407 176.096 176.600 -0.163 0.000 1.008 107 K CA 1.128 57.292 56.287 -0.205 0.000 0.752 107 K CB -3.122 29.242 32.500 -0.227 0.000 1.216 107 K HN 0.673 nan 8.250 nan 0.000 0.479 108 T N 2.641 117.145 114.554 -0.083 0.000 2.298 108 T HA -0.092 3.604 4.350 -1.089 0.000 0.188 108 T C -1.817 172.848 174.700 -0.060 0.000 1.147 108 T CA -0.025 62.048 62.100 -0.045 0.000 2.896 108 T CB -0.424 68.440 68.868 -0.005 0.000 0.898 108 T HN 0.205 nan 8.240 nan 0.000 0.347 109 P HA 0.466 nan 4.420 nan 0.000 0.286 109 P C -0.805 176.560 177.300 0.108 0.000 1.261 109 P CA -0.726 62.410 63.100 0.060 0.000 0.821 109 P CB 1.224 33.038 31.700 0.189 0.000 1.013 110 S N 1.726 117.497 115.700 0.118 0.000 2.561 110 S HA 0.492 4.309 4.470 -1.089 0.000 0.303 110 S C -0.118 174.502 174.600 0.034 0.000 1.110 110 S CA -0.676 57.576 58.200 0.087 0.000 1.034 110 S CB 0.501 63.729 63.200 0.047 0.000 1.010 110 S HN 0.250 nan 8.310 nan 0.000 0.482 111 L N 3.573 124.791 121.223 -0.007 0.000 2.334 111 L HA 0.559 4.246 4.340 -1.089 0.000 0.277 111 L C -0.561 176.075 176.870 -0.389 0.000 1.075 111 L CA -0.800 53.895 54.840 -0.242 0.000 0.804 111 L CB 0.531 42.409 42.059 -0.302 0.000 1.174 111 L HN 0.417 nan 8.230 nan 0.000 0.438 112 I N 2.880 123.114 120.570 -0.560 0.000 2.355 112 I HA 0.391 3.907 4.170 -1.089 0.000 0.288 112 I C -0.380 175.427 176.117 -0.516 0.000 0.999 112 I CA -0.184 60.828 61.300 -0.480 0.000 1.163 112 I CB 1.059 38.675 38.000 -0.641 0.000 1.316 112 I HN 0.346 nan 8.210 nan 0.000 0.454 113 F N 3.310 123.250 119.950 -0.017 0.000 2.507 113 F HA 0.343 4.225 4.527 -1.076 0.000 0.327 113 F C 0.844 176.678 175.800 0.057 0.000 1.068 113 F CA -1.002 57.012 58.000 0.023 0.000 0.965 113 F CB 1.046 40.075 39.000 0.048 0.000 1.192 113 F HN 0.478 nan 8.300 nan 0.000 0.476 114 E N 0.891 121.245 120.200 0.258 0.000 2.502 114 E HA -0.111 3.585 4.350 -1.089 0.000 0.261 114 E C -1.311 175.431 176.600 0.238 0.000 0.974 114 E CA -0.180 56.346 56.400 0.210 0.000 0.936 114 E CB 0.370 30.161 29.700 0.152 0.000 0.926 114 E HN 0.612 nan 8.360 nan 0.000 0.459 115 Y N 3.203 123.572 120.300 0.114 0.000 2.319 115 Y HA 0.318 4.219 4.550 -1.082 0.000 0.328 115 Y C -0.822 175.125 175.900 0.079 0.000 1.133 115 Y CA -0.493 57.666 58.100 0.099 0.000 1.265 115 Y CB 0.900 39.414 38.460 0.090 0.000 1.218 115 Y HN 0.366 nan 8.280 nan 0.000 0.508 116 V N 6.063 125.637 119.914 -0.568 0.000 2.487 116 V HA 0.145 3.611 4.120 -1.089 0.000 0.298 116 V C -0.332 175.340 176.094 -0.704 0.000 1.028 116 V CA -1.252 60.805 62.300 -0.406 0.000 0.860 116 V CB 1.592 33.293 31.823 -0.203 0.000 0.991 116 V HN 0.756 nan 8.190 nan 0.000 0.427 117 N N 4.034 122.568 118.700 -0.277 0.000 3.027 117 N HA 0.005 4.092 4.740 -1.089 0.000 0.309 117 N C 0.068 175.544 175.510 -0.058 0.000 1.222 117 N CA 0.165 53.171 53.050 -0.073 0.000 1.187 117 N CB -0.554 38.035 38.487 0.170 0.000 1.458 117 N HN 0.764 nan 8.380 nan 0.000 0.535 118 N N 0.254 118.875 118.700 -0.131 0.000 2.492 118 N HA 0.082 4.169 4.740 -1.089 0.000 0.260 118 N C -0.945 174.543 175.510 -0.038 0.000 1.215 118 N CA 0.319 53.320 53.050 -0.082 0.000 0.923 118 N CB 0.578 38.997 38.487 -0.114 0.000 1.092 118 N HN 0.119 nan 8.380 nan 0.000 0.448 119 T N 2.185 116.719 114.554 -0.032 0.000 2.771 119 T HA 0.136 3.832 4.350 -1.089 0.000 0.281 119 T C -0.592 174.058 174.700 -0.083 0.000 0.982 119 T CA -0.472 61.605 62.100 -0.038 0.000 0.978 119 T CB 0.632 69.491 68.868 -0.014 0.000 0.930 119 T HN 0.548 nan 8.240 nan 0.000 0.447 120 D N 1.388 121.721 120.400 -0.112 0.000 2.472 120 D HA -0.004 3.983 4.640 -1.089 0.000 0.237 120 D C 1.242 177.372 176.300 -0.284 0.000 1.141 120 D CA -0.165 53.730 54.000 -0.175 0.000 0.875 120 D CB 0.382 41.053 40.800 -0.214 0.000 1.192 120 D HN 0.519 nan 8.370 nan 0.000 0.450 121 F N 2.357 122.025 119.950 -0.470 0.000 2.216 121 F HA -0.045 3.846 4.527 -1.061 0.000 0.300 121 F C 1.661 177.080 175.800 -0.635 0.000 1.085 121 F CA 0.840 58.318 58.000 -0.870 0.000 1.326 121 F CB -0.402 37.727 39.000 -1.451 0.000 1.027 121 F HN 0.261 nan 8.300 nan 0.000 0.497 122 K N 0.693 120.353 120.400 -1.233 0.000 2.211 122 K HA -0.035 3.631 4.320 -1.089 0.000 0.203 122 K C 1.984 178.364 176.600 -0.365 0.000 1.050 122 K CA 1.234 57.045 56.287 -0.794 0.000 0.945 122 K CB -0.183 31.868 32.500 -0.749 0.000 0.732 122 K HN 0.309 nan 8.250 nan 0.000 0.451 123 V N 0.665 120.400 119.914 -0.299 0.000 2.575 123 V HA -0.128 3.339 4.120 -1.089 0.000 0.242 123 V C 1.898 177.942 176.094 -0.082 0.000 1.045 123 V CA 0.826 63.036 62.300 -0.150 0.000 1.065 123 V CB -0.114 31.638 31.823 -0.118 0.000 0.717 123 V HN 0.195 nan 8.190 nan 0.000 0.467 124 L N -0.671 120.498 121.223 -0.089 0.000 2.023 124 L HA -0.074 3.613 4.340 -1.089 0.000 0.205 124 L C 2.427 179.373 176.870 0.127 0.000 1.073 124 L CA 2.137 56.972 54.840 -0.008 0.000 0.745 124 L CB -0.873 41.178 42.059 -0.013 0.000 0.900 124 L HN 0.286 nan 8.230 nan 0.000 0.435 125 Y N 0.386 120.659 120.300 -0.045 0.000 2.165 125 Y HA -0.104 3.783 4.550 -1.104 0.000 0.286 125 Y C -0.088 175.813 175.900 0.001 0.000 1.155 125 Y CA 0.799 58.895 58.100 -0.007 0.000 1.164 125 Y CB -2.647 35.852 38.460 0.066 0.000 0.978 125 Y HN 0.295 nan 8.280 nan 0.000 0.513 126 P HA -0.138 nan 4.420 nan 0.000 0.220 126 P C 1.578 178.935 177.300 0.096 0.000 1.144 126 P CA 2.415 65.576 63.100 0.102 0.000 0.800 126 P CB -0.278 31.456 31.700 0.056 0.000 0.772 127 T N -4.371 110.233 114.554 0.083 0.000 3.081 127 T HA 0.081 3.778 4.350 -1.089 0.000 0.255 127 T C 0.729 175.496 174.700 0.110 0.000 1.113 127 T CA 0.039 62.191 62.100 0.088 0.000 1.082 127 T CB -0.776 68.138 68.868 0.077 0.000 0.939 127 T HN -0.060 nan 8.240 nan 0.000 0.506 128 L N 3.529 124.807 121.223 0.090 0.000 2.416 128 L HA 0.311 3.998 4.340 -1.089 0.000 0.272 128 L C 1.214 178.165 176.870 0.134 0.000 1.161 128 L CA -0.629 54.274 54.840 0.105 0.000 0.845 128 L CB 0.477 42.565 42.059 0.047 0.000 1.119 128 L HN 0.342 nan 8.230 nan 0.000 0.464 129 T N -2.413 112.237 114.554 0.160 0.000 2.824 129 T HA 0.056 3.753 4.350 -1.089 0.000 0.277 129 T C 0.795 175.560 174.700 0.109 0.000 0.975 129 T CA -0.585 61.613 62.100 0.163 0.000 0.966 129 T CB 1.433 70.402 68.868 0.167 0.000 1.054 129 T HN 0.656 nan 8.240 nan 0.000 0.533 130 D N -0.519 119.940 120.400 0.099 0.000 2.126 130 D HA -0.238 3.748 4.640 -1.089 0.000 0.190 130 D C 1.613 177.945 176.300 0.053 0.000 1.001 130 D CA 1.799 55.831 54.000 0.052 0.000 0.841 130 D CB -0.542 40.293 40.800 0.059 0.000 0.949 130 D HN 0.685 nan 8.370 nan 0.000 0.446 131 Y N 0.991 121.279 120.300 -0.019 0.000 2.181 131 Y HA -0.150 3.750 4.550 -1.083 0.000 0.288 131 Y C 1.871 177.767 175.900 -0.007 0.000 1.146 131 Y CA 1.966 60.036 58.100 -0.051 0.000 1.164 131 Y CB -0.343 38.078 38.460 -0.065 0.000 0.982 131 Y HN -0.039 nan 8.280 nan 0.000 0.515 132 D N 0.315 120.741 120.400 0.043 0.000 2.133 132 D HA -0.234 3.752 4.640 -1.089 0.000 0.195 132 D C 2.258 178.601 176.300 0.071 0.000 0.997 132 D CA 2.079 56.108 54.000 0.049 0.000 0.840 132 D CB -0.374 40.566 40.800 0.234 0.000 0.947 132 D HN 0.463 nan 8.370 nan 0.000 0.452 133 I N 0.588 121.198 120.570 0.066 0.000 2.202 133 I HA -0.231 3.286 4.170 -1.089 0.000 0.242 133 I C 2.546 178.749 176.117 0.143 0.000 1.091 133 I CA 0.932 62.304 61.300 0.121 0.000 1.368 133 I CB -0.186 37.881 38.000 0.112 0.000 1.058 133 I HN -0.096 nan 8.210 nan 0.000 0.410 134 R N 0.017 120.482 120.500 -0.059 0.000 2.094 134 R HA -0.265 3.422 4.340 -1.089 0.000 0.239 134 R C 2.447 178.677 176.300 -0.117 0.000 1.137 134 R CA 2.301 58.258 56.100 -0.238 0.000 0.943 134 R CB -0.912 28.978 30.300 -0.682 0.000 0.850 134 R HN 0.337 nan 8.270 nan 0.000 0.433 135 Y N 0.407 120.393 120.300 -0.524 0.000 2.081 135 Y HA -0.324 3.577 4.550 -1.082 0.000 0.280 135 Y C 1.929 177.689 175.900 -0.233 0.000 1.163 135 Y CA 1.663 59.459 58.100 -0.507 0.000 1.135 135 Y CB -0.354 37.645 38.460 -0.768 0.000 0.970 135 Y HN 0.031 nan 8.280 nan 0.000 0.498 136 Y N -0.524 119.730 120.300 -0.077 0.000 2.286 136 Y HA -0.166 3.731 4.550 -1.089 0.000 0.293 136 Y C 2.453 178.268 175.900 -0.142 0.000 1.124 136 Y CA 0.814 58.839 58.100 -0.125 0.000 1.178 136 Y CB -0.476 37.995 38.460 0.019 0.000 1.010 136 Y HN 0.131 nan 8.280 nan 0.000 0.536 137 I N -1.171 119.470 120.570 0.119 0.000 2.286 137 I HA -0.338 3.178 4.170 -1.089 0.000 0.248 137 I C 2.127 178.146 176.117 -0.164 0.000 1.115 137 I CA 1.545 62.891 61.300 0.077 0.000 1.392 137 I CB -1.314 36.860 38.000 0.290 0.000 1.065 137 I HN 0.233 nan 8.210 nan 0.000 0.418 138 Y N 2.276 122.302 120.300 -0.455 0.000 2.181 138 Y HA -0.221 3.679 4.550 -1.082 0.000 0.288 138 Y C 2.604 178.210 175.900 -0.491 0.000 1.146 138 Y CA 1.645 59.299 58.100 -0.744 0.000 1.164 138 Y CB -0.033 38.009 38.460 -0.696 0.000 0.982 138 Y HN 0.130 nan 8.280 nan 0.000 0.515 139 E N -0.078 119.902 120.200 -0.366 0.000 2.085 139 E HA -0.221 3.476 4.350 -1.089 0.000 0.194 139 E C 2.221 178.671 176.600 -0.250 0.000 0.994 139 E CA 1.254 57.458 56.400 -0.327 0.000 0.801 139 E CB -0.795 28.728 29.700 -0.295 0.000 0.743 139 E HN 0.456 nan 8.360 nan 0.000 0.453 140 L N 0.771 121.875 121.223 -0.198 0.000 2.083 140 L HA -0.119 3.567 4.340 -1.089 0.000 0.209 140 L C 2.256 178.995 176.870 -0.218 0.000 1.083 140 L CA 1.324 56.063 54.840 -0.169 0.000 0.752 140 L CB -0.503 41.482 42.059 -0.123 0.000 0.899 140 L HN 0.070 nan 8.230 nan 0.000 0.433 141 L N -0.826 120.216 121.223 -0.302 0.000 2.083 141 L HA -0.231 3.455 4.340 -1.089 0.000 0.209 141 L C 2.556 179.228 176.870 -0.331 0.000 1.083 141 L CA 1.296 55.940 54.840 -0.326 0.000 0.752 141 L CB -0.533 41.242 42.059 -0.472 0.000 0.899 141 L HN 0.256 nan 8.230 nan 0.000 0.433 142 K N 0.094 120.256 120.400 -0.397 0.000 2.044 142 K HA -0.223 3.444 4.320 -1.089 0.000 0.210 142 K C 2.228 178.742 176.600 -0.144 0.000 1.049 142 K CA 1.629 57.742 56.287 -0.290 0.000 0.927 142 K CB -0.362 31.960 32.500 -0.297 0.000 0.713 142 K HN 0.316 nan 8.250 nan 0.000 0.443 143 A N 1.321 124.067 122.820 -0.124 0.000 1.902 143 A HA -0.134 3.533 4.320 -1.089 0.000 0.217 143 A C 2.160 179.732 177.584 -0.021 0.000 1.181 143 A CA 1.300 53.324 52.037 -0.022 0.000 0.623 143 A CB -0.607 18.389 19.000 -0.007 0.000 0.818 143 A HN 0.156 nan 8.150 nan 0.000 0.443 144 L N -0.841 120.283 121.223 -0.165 0.000 2.027 144 L HA -0.167 3.520 4.340 -1.089 0.000 0.206 144 L C 2.442 179.004 176.870 -0.512 0.000 1.074 144 L CA 1.744 56.355 54.840 -0.383 0.000 0.745 144 L CB -0.590 41.262 42.059 -0.344 0.000 0.898 144 L HN 0.465 nan 8.230 nan 0.000 0.433 145 D N -0.752 119.503 120.400 -0.241 0.000 2.123 145 D HA -0.287 3.700 4.640 -1.089 0.000 0.196 145 D C 2.084 178.302 176.300 -0.137 0.000 0.992 145 D CA 1.302 55.236 54.000 -0.111 0.000 0.833 145 D CB -0.088 40.690 40.800 -0.037 0.000 0.954 145 D HN 0.261 nan 8.370 nan 0.000 0.455 146 Y N 0.861 121.049 120.300 -0.186 0.000 2.097 146 Y HA -0.300 3.590 4.550 -1.101 0.000 0.282 146 Y C 2.728 178.530 175.900 -0.164 0.000 1.152 146 Y CA 2.222 60.224 58.100 -0.164 0.000 1.136 146 Y CB -0.801 37.588 38.460 -0.118 0.000 0.975 146 Y HN 0.395 nan 8.280 nan 0.000 0.498 147 C N -0.316 118.945 119.300 -0.066 0.000 2.429 147 C HA -0.180 3.626 4.460 -1.089 0.000 0.277 147 C C 2.444 177.388 174.990 -0.077 0.000 1.262 147 C CA 1.525 60.525 59.018 -0.029 0.000 1.733 147 C CB -1.836 26.078 27.740 0.291 0.000 2.010 147 C HN 0.655 nan 8.230 nan 0.000 0.483 148 H N 2.134 121.072 119.070 -0.220 0.000 2.352 148 H HA -0.126 3.769 4.556 -1.102 0.000 0.299 148 H C 2.692 177.427 175.328 -0.990 0.000 1.097 148 H CA 1.761 57.467 56.048 -0.570 0.000 1.311 148 H CB -0.109 29.368 29.762 -0.474 0.000 1.377 148 H HN 0.746 nan 8.280 nan 0.000 0.504 149 S N 0.586 115.639 115.700 -1.079 0.000 2.447 149 S HA -0.122 3.695 4.470 -1.089 0.000 0.233 149 S C 1.671 175.817 174.600 -0.757 0.000 1.006 149 S CA 0.799 58.074 58.200 -1.542 0.000 0.957 149 S CB 0.092 62.677 63.200 -1.026 0.000 0.773 149 S HN 0.354 nan 8.310 nan 0.000 0.507 150 Q N 0.646 120.131 119.800 -0.525 0.000 2.246 150 Q HA 0.280 3.967 4.340 -1.089 0.000 0.202 150 Q C 1.146 177.213 176.000 0.111 0.000 0.883 150 Q CA 0.519 56.190 55.803 -0.220 0.000 0.952 150 Q CB 0.217 28.808 28.738 -0.245 0.000 1.078 150 Q HN 0.802 nan 8.270 nan 0.000 0.493 151 G N 1.399 110.259 108.800 0.100 0.000 2.147 151 G HA2 -0.261 3.046 3.960 -1.089 0.000 0.244 151 G HA3 -0.261 3.046 3.960 -1.089 0.000 0.244 151 G C 0.044 175.213 174.900 0.449 0.000 1.005 151 G CA 0.081 45.427 45.100 0.410 0.000 0.713 151 G HN 0.339 nan 8.290 nan 0.000 0.515 152 I N 0.023 120.808 120.570 0.358 0.000 2.545 152 I HA 0.531 4.048 4.170 -1.089 0.000 0.292 152 I C 0.506 176.893 176.117 0.449 0.000 1.040 152 I CA -0.980 60.454 61.300 0.223 0.000 1.068 152 I CB 1.844 39.835 38.000 -0.015 0.000 1.251 152 I HN -0.005 nan 8.210 nan 0.000 0.424 153 M N 4.561 124.335 119.600 0.290 0.000 2.209 153 M HA 0.255 4.082 4.480 -1.089 0.000 0.355 153 M C 1.099 177.528 176.300 0.215 0.000 1.171 153 M CA -0.482 54.989 55.300 0.286 0.000 1.069 153 M CB 1.390 34.022 32.600 0.053 0.000 1.622 153 M HN 0.625 nan 8.290 nan 0.000 0.459 154 H N 4.565 123.709 119.070 0.123 0.000 2.363 154 H HA 0.025 4.403 4.556 -0.297 0.000 0.301 154 H C 0.415 175.658 175.328 -0.142 0.000 1.074 154 H CA 1.886 57.850 56.048 -0.140 0.000 1.354 154 H CB 0.505 30.018 29.762 -0.415 0.000 1.397 154 H HN 0.752 nan 8.280 nan 0.000 0.516 155 R N -0.052 120.489 120.500 0.069 0.000 3.953 155 R HA -0.192 3.495 4.340 -1.089 0.000 0.340 155 R C -0.585 175.720 176.300 0.009 0.000 1.195 155 R CA 1.068 57.171 56.100 0.006 0.000 0.929 155 R CB -1.873 28.408 30.300 -0.031 0.000 1.402 155 R HN 0.322 nan 8.270 nan 0.000 0.540 156 D N -0.138 120.366 120.400 0.174 0.000 3.118 156 D HA 0.137 4.124 4.640 -1.089 0.000 0.352 156 D C -0.655 175.637 176.300 -0.013 0.000 1.498 156 D CA -0.207 53.829 54.000 0.060 0.000 0.759 156 D CB 0.777 41.551 40.800 -0.043 0.000 1.251 156 D HN 0.011 nan 8.370 nan 0.000 0.504 157 V N 2.528 122.370 119.914 -0.121 0.000 2.529 157 V HA 0.260 3.726 4.120 -1.089 0.000 0.292 157 V C 0.450 176.286 176.094 -0.431 0.000 1.028 157 V CA 0.649 62.742 62.300 -0.345 0.000 1.074 157 V CB 0.410 32.084 31.823 -0.249 0.000 0.958 157 V HN 0.339 nan 8.190 nan 0.000 0.481 158 K N 3.831 123.907 120.400 -0.540 0.000 2.660 158 K HA 0.394 4.060 4.320 -1.089 0.000 0.285 158 K C -2.993 173.312 176.600 -0.492 0.000 0.997 158 K CA -1.490 54.281 56.287 -0.861 0.000 0.861 158 K CB 1.215 33.001 32.500 -1.190 0.000 1.469 158 K HN 0.090 nan 8.250 nan 0.000 0.395 159 P HA -0.161 nan 4.420 nan 0.000 0.217 159 P C 0.409 177.407 177.300 -0.503 0.000 1.148 159 P CA 1.512 64.248 63.100 -0.607 0.000 0.828 159 P CB -0.140 30.687 31.700 -1.455 0.000 0.783 160 H N -1.828 116.975 119.070 -0.444 0.000 2.489 160 H HA -0.004 3.889 4.556 -1.104 0.000 0.293 160 H C 0.967 176.189 175.328 -0.177 0.000 1.066 160 H CA 0.953 56.897 56.048 -0.174 0.000 1.305 160 H CB -0.956 28.749 29.762 -0.095 0.000 1.386 160 H HN 0.151 nan 8.280 nan 0.000 0.551 161 N N 0.290 118.919 118.700 -0.119 0.000 2.238 161 N HA 0.107 4.194 4.740 -1.089 0.000 0.222 161 N C -0.846 174.544 175.510 -0.200 0.000 1.133 161 N CA 0.109 53.060 53.050 -0.165 0.000 0.854 161 N CB 1.332 39.698 38.487 -0.201 0.000 1.041 161 N HN 0.031 nan 8.380 nan 0.000 0.510 162 V N 2.149 121.959 119.914 -0.172 0.000 2.357 162 V HA 0.348 3.814 4.120 -1.089 0.000 0.281 162 V C -0.213 175.815 176.094 -0.111 0.000 1.015 162 V CA -0.596 61.616 62.300 -0.147 0.000 0.827 162 V CB 1.513 33.253 31.823 -0.139 0.000 1.018 162 V HN 0.062 nan 8.190 nan 0.000 0.432 163 M N 5.913 125.453 119.600 -0.101 0.000 2.180 163 M HA 0.542 4.369 4.480 -1.089 0.000 0.358 163 M C -0.538 175.709 176.300 -0.088 0.000 1.233 163 M CA 0.039 55.282 55.300 -0.096 0.000 1.114 163 M CB 0.985 33.521 32.600 -0.107 0.000 1.594 163 M HN 0.389 nan 8.290 nan 0.000 0.467 164 I N 2.214 122.726 120.570 -0.097 0.000 2.447 164 I HA 0.196 3.713 4.170 -1.089 0.000 0.287 164 I C -0.256 175.847 176.117 -0.023 0.000 1.023 164 I CA -0.680 60.556 61.300 -0.106 0.000 1.083 164 I CB 2.160 39.976 38.000 -0.308 0.000 1.245 164 I HN 0.493 nan 8.210 nan 0.000 0.434 165 D N 5.163 125.593 120.400 0.050 0.000 2.456 165 D HA 0.060 4.046 4.640 -1.089 0.000 0.219 165 D C 0.966 177.391 176.300 0.208 0.000 1.126 165 D CA 0.046 54.107 54.000 0.102 0.000 0.890 165 D CB 0.592 41.444 40.800 0.085 0.000 1.025 165 D HN 0.491 nan 8.370 nan 0.000 0.511 166 H N 3.339 122.467 119.070 0.097 0.000 2.387 166 H HA -0.094 3.809 4.556 -1.088 0.000 0.299 166 H C 1.525 176.949 175.328 0.161 0.000 1.090 166 H CA 2.037 58.194 56.048 0.181 0.000 1.332 166 H CB 0.324 30.167 29.762 0.135 0.000 1.386 166 H HN 0.587 nan 8.280 nan 0.000 0.516 167 E N -0.176 120.074 120.200 0.083 0.000 2.160 167 E HA -0.124 3.573 4.350 -1.089 0.000 0.195 167 E C 1.400 178.008 176.600 0.012 0.000 0.991 167 E CA 1.148 57.545 56.400 -0.004 0.000 0.810 167 E CB -0.008 29.715 29.700 0.039 0.000 0.742 167 E HN 0.510 nan 8.360 nan 0.000 0.466 168 L N -0.058 121.211 121.223 0.078 0.000 2.640 168 L HA 0.224 3.910 4.340 -1.089 0.000 0.230 168 L C 0.246 177.193 176.870 0.127 0.000 1.123 168 L CA -0.174 54.717 54.840 0.085 0.000 0.900 168 L CB 0.235 42.350 42.059 0.095 0.000 1.146 168 L HN 0.061 nan 8.230 nan 0.000 0.484 169 R N 0.985 121.598 120.500 0.188 0.000 3.516 169 R HA -0.188 3.498 4.340 -1.089 0.000 0.271 169 R C 0.189 176.764 176.300 0.460 0.000 1.098 169 R CA 0.727 57.014 56.100 0.312 0.000 0.732 169 R CB -1.811 28.501 30.300 0.020 0.000 1.152 169 R HN 0.363 nan 8.270 nan 0.000 0.455 170 K N 1.156 121.777 120.400 0.368 0.000 2.274 170 K HA 0.504 4.171 4.320 -1.089 0.000 0.262 170 K C -0.757 175.970 176.600 0.211 0.000 0.961 170 K CA -0.576 55.860 56.287 0.248 0.000 0.833 170 K CB 1.143 33.732 32.500 0.148 0.000 1.102 170 K HN 0.166 nan 8.250 nan 0.000 0.436 171 L N 4.250 125.574 121.223 0.169 0.000 2.365 171 L HA 0.619 4.305 4.340 -1.089 0.000 0.273 171 L C -1.284 175.603 176.870 0.028 0.000 1.000 171 L CA -0.708 54.179 54.840 0.079 0.000 0.819 171 L CB 1.388 43.516 42.059 0.116 0.000 1.284 171 L HN 0.649 nan 8.230 nan 0.000 0.418 172 R N 4.639 125.137 120.500 -0.003 0.000 2.574 172 R HA 0.416 4.103 4.340 -1.089 0.000 0.288 172 R C -1.404 174.890 176.300 -0.010 0.000 1.004 172 R CA -0.902 55.204 56.100 0.009 0.000 0.895 172 R CB 2.034 32.344 30.300 0.016 0.000 1.191 172 R HN 0.547 nan 8.270 nan 0.000 0.444 173 L N 5.147 126.388 121.223 0.030 0.000 2.313 173 L HA 0.401 4.088 4.340 -1.089 0.000 0.282 173 L C 0.041 176.991 176.870 0.133 0.000 1.092 173 L CA 0.069 54.894 54.840 -0.025 0.000 0.831 173 L CB 0.151 42.188 42.059 -0.036 0.000 1.159 173 L HN 0.666 nan 8.230 nan 0.000 0.442 174 I N 0.415 120.953 120.570 -0.053 0.000 3.436 174 I HA 0.615 4.131 4.170 -1.089 0.000 0.300 174 I C -0.425 175.600 176.117 -0.153 0.000 1.131 174 I CA -1.006 60.285 61.300 -0.016 0.000 1.001 174 I CB 1.311 39.235 38.000 -0.127 0.000 1.305 174 I HN 0.506 nan 8.210 nan 0.000 0.494 175 D N 1.174 121.518 120.400 -0.093 0.000 3.278 175 D HA -0.210 3.777 4.640 -1.089 0.000 0.233 175 D C -0.772 175.371 176.300 -0.261 0.000 1.149 175 D CA 0.778 54.712 54.000 -0.110 0.000 0.957 175 D CB -0.490 40.243 40.800 -0.113 0.000 0.913 175 D HN 0.679 nan 8.370 nan 0.000 0.409 176 W N 0.839 122.074 121.300 -0.109 0.000 3.400 176 W HA 0.405 4.552 4.660 -0.855 0.000 0.347 176 W C 2.213 178.628 176.519 -0.175 0.000 1.218 176 W CA 0.156 57.379 57.345 -0.204 0.000 1.837 176 W CB 0.153 29.560 29.460 -0.087 0.000 1.067 176 W HN 0.435 nan 8.180 nan 0.000 0.701 177 G N 0.124 108.928 108.800 0.006 0.000 2.471 177 G HA2 -0.161 3.145 3.960 -1.089 0.000 0.219 177 G HA3 -0.161 3.145 3.960 -1.089 0.000 0.219 177 G C 1.231 176.115 174.900 -0.027 0.000 1.125 177 G CA 0.590 45.702 45.100 0.021 0.000 0.775 177 G HN 0.284 nan 8.290 nan 0.000 0.548 178 L N 0.267 121.420 121.223 -0.117 0.000 2.616 178 L HA 0.370 4.056 4.340 -1.089 0.000 0.229 178 L C 1.681 178.479 176.870 -0.121 0.000 1.110 178 L CA -0.406 54.373 54.840 -0.102 0.000 0.884 178 L CB 0.052 42.044 42.059 -0.111 0.000 1.115 178 L HN 0.179 nan 8.230 nan 0.000 0.481 179 A N 0.590 123.312 122.820 -0.162 0.000 2.425 179 A HA 0.332 3.999 4.320 -1.089 0.000 0.242 179 A C 0.124 177.660 177.584 -0.080 0.000 1.077 179 A CA 0.366 52.340 52.037 -0.104 0.000 0.781 179 A CB 0.451 19.489 19.000 0.064 0.000 1.020 179 A HN 0.143 nan 8.150 nan 0.000 0.494 180 E N -0.235 119.913 120.200 -0.087 0.000 2.390 180 E HA 0.477 4.174 4.350 -1.089 0.000 0.277 180 E C -1.579 174.956 176.600 -0.110 0.000 0.939 180 E CA -0.470 55.901 56.400 -0.048 0.000 0.769 180 E CB 1.303 31.018 29.700 0.026 0.000 1.251 180 E HN 0.432 nan 8.360 nan 0.000 0.450 181 F N 1.547 121.584 119.950 0.145 0.000 2.443 181 F HA 0.145 4.030 4.527 -1.069 0.000 0.353 181 F C 0.502 176.234 175.800 -0.113 0.000 1.101 181 F CA -0.240 57.793 58.000 0.056 0.000 1.226 181 F CB 0.368 39.432 39.000 0.108 0.000 1.140 181 F HN 0.298 nan 8.300 nan 0.000 0.557 182 Y N 4.548 124.781 120.300 -0.111 0.000 2.336 182 Y HA 0.293 4.190 4.550 -1.089 0.000 0.335 182 Y C -0.587 175.128 175.900 -0.308 0.000 1.046 182 Y CA -0.558 57.417 58.100 -0.209 0.000 1.198 182 Y CB 0.044 38.233 38.460 -0.452 0.000 1.182 182 Y HN 0.428 nan 8.280 nan 0.000 0.502 183 H N 7.022 125.651 119.070 -0.735 0.000 2.658 183 H HA 0.279 4.184 4.556 -1.085 0.000 0.337 183 H C -2.567 172.246 175.328 -0.858 0.000 1.009 183 H CA -2.221 53.441 56.048 -0.644 0.000 1.231 183 H CB 1.591 31.109 29.762 -0.406 0.000 1.508 183 H HN 0.549 nan 8.280 nan 0.000 0.517 184 P HA -0.011 nan 4.420 nan 0.000 0.264 184 P C 1.155 178.351 177.300 -0.173 0.000 1.183 184 P CA 1.151 64.107 63.100 -0.240 0.000 0.763 184 P CB 0.471 32.164 31.700 -0.012 0.000 0.807 185 G N 1.793 110.536 108.800 -0.095 0.000 2.189 185 G HA2 -0.333 2.973 3.960 -1.089 0.000 0.267 185 G HA3 -0.333 2.973 3.960 -1.089 0.000 0.267 185 G C 0.362 175.158 174.900 -0.174 0.000 0.975 185 G CA 0.284 45.332 45.100 -0.087 0.000 0.644 185 G HN 0.699 nan 8.290 nan 0.000 0.537 186 K N 1.333 121.561 120.400 -0.287 0.000 2.451 186 K HA 0.265 3.931 4.320 -1.089 0.000 0.280 186 K C 0.053 176.315 176.600 -0.563 0.000 1.020 186 K CA 0.063 56.063 56.287 -0.477 0.000 1.008 186 K CB 0.132 32.229 32.500 -0.672 0.000 0.917 186 K HN 0.422 nan 8.250 nan 0.000 0.478 187 E N 3.992 123.908 120.200 -0.474 0.000 2.044 187 E HA 0.082 3.778 4.350 -1.089 0.000 0.282 187 E C -1.058 175.288 176.600 -0.423 0.000 1.031 187 E CA -0.370 55.822 56.400 -0.347 0.000 0.824 187 E CB 0.513 30.103 29.700 -0.183 0.000 1.076 187 E HN 0.386 nan 8.360 nan 0.000 0.395 188 Y N 1.384 121.530 120.300 -0.256 0.000 2.316 188 Y HA 0.054 3.961 4.550 -1.071 0.000 0.324 188 Y C 1.101 176.987 175.900 -0.024 0.000 1.267 188 Y CA -0.761 57.216 58.100 -0.205 0.000 1.311 188 Y CB 0.510 38.675 38.460 -0.491 0.000 1.267 188 Y HN 0.407 nan 8.280 nan 0.000 0.516 189 N N 1.014 119.857 118.700 0.239 0.000 2.411 189 N HA -0.048 4.039 4.740 -1.089 0.000 0.261 189 N C 0.628 176.318 175.510 0.300 0.000 1.248 189 N CA 0.241 53.417 53.050 0.209 0.000 0.885 189 N CB 1.126 39.720 38.487 0.179 0.000 1.062 189 N HN 0.645 nan 8.380 nan 0.000 0.471 190 V N 1.790 121.838 119.914 0.223 0.000 3.623 190 V HA 0.283 3.749 4.120 -1.089 0.000 0.271 190 V C 0.908 177.047 176.094 0.076 0.000 1.248 190 V CA 0.459 62.865 62.300 0.177 0.000 1.156 190 V CB -0.217 31.678 31.823 0.120 0.000 0.870 190 V HN 0.348 nan 8.190 nan 0.000 0.453 191 R N 2.358 122.907 120.500 0.082 0.000 3.701 191 R HA 0.476 4.163 4.340 -1.089 0.000 0.210 191 R C -0.306 176.019 176.300 0.040 0.000 1.598 191 R CA 0.260 56.388 56.100 0.046 0.000 1.427 191 R CB -0.016 30.311 30.300 0.046 0.000 1.339 191 R HN 0.684 nan 8.270 nan 0.000 0.720 192 V N -2.769 117.154 119.914 0.014 0.000 3.160 192 V HA 0.943 4.410 4.120 -1.089 0.000 0.310 192 V C 0.083 176.159 176.094 -0.030 0.000 1.181 192 V CA -0.777 61.521 62.300 -0.003 0.000 1.047 192 V CB 1.661 33.490 31.823 0.009 0.000 1.068 192 V HN 0.666 nan 8.190 nan 0.000 0.441 193 A N 0.678 123.480 122.820 -0.031 0.000 6.848 193 A HA 0.146 3.812 4.320 -1.089 0.000 0.247 193 A C 0.336 177.916 177.584 -0.006 0.000 2.199 193 A CA 0.647 52.679 52.037 -0.008 0.000 0.681 193 A CB -2.076 16.940 19.000 0.026 0.000 1.069 193 A HN 2.781 nan 8.150 nan 0.000 0.381 194 S N -0.666 115.059 115.700 0.042 0.000 2.525 194 S HA 0.560 4.377 4.470 -1.089 0.000 0.290 194 S C 1.236 175.870 174.600 0.056 0.000 1.152 194 S CA 0.647 58.861 58.200 0.023 0.000 1.072 194 S CB 1.408 64.638 63.200 0.049 0.000 1.027 194 S HN 1.406 nan 8.310 nan 0.000 0.500 195 R N 2.087 122.507 120.500 -0.134 0.000 2.159 195 R HA -0.221 3.466 4.340 -1.089 0.000 0.249 195 R C 0.933 177.197 176.300 -0.061 0.000 1.136 195 R CA 2.552 58.539 56.100 -0.189 0.000 0.951 195 R CB -0.756 29.295 30.300 -0.414 0.000 0.876 195 R HN 0.867 nan 8.270 nan 0.000 0.440 196 Y N -1.132 119.224 120.300 0.093 0.000 2.571 196 Y HA -0.020 3.873 4.550 -1.094 0.000 0.294 196 Y C 1.168 176.885 175.900 -0.304 0.000 1.141 196 Y CA 0.477 58.505 58.100 -0.120 0.000 1.308 196 Y CB -0.034 38.268 38.460 -0.263 0.000 1.002 196 Y HN 0.083 nan 8.280 nan 0.000 0.551 197 F N -0.578 119.544 119.950 0.285 0.000 2.661 197 F HA 0.250 4.159 4.527 -1.031 0.000 0.306 197 F C 0.681 176.651 175.800 0.283 0.000 1.094 197 F CA -0.747 57.421 58.000 0.280 0.000 1.254 197 F CB 0.093 39.185 39.000 0.154 0.000 1.040 197 F HN -0.346 nan 8.300 nan 0.000 0.562 198 K N 1.315 121.885 120.400 0.283 0.000 2.368 198 K HA 0.347 4.013 4.320 -1.089 0.000 0.282 198 K C 0.752 177.301 176.600 -0.085 0.000 1.035 198 K CA -0.245 56.092 56.287 0.083 0.000 0.973 198 K CB 0.773 33.271 32.500 -0.004 0.000 0.957 198 K HN 0.201 nan 8.250 nan 0.000 0.474 199 G N 3.105 111.720 108.800 -0.310 0.000 2.539 199 G HA2 0.090 3.397 3.960 -1.089 0.000 0.258 199 G HA3 0.090 3.397 3.960 -1.089 0.000 0.258 199 G C -1.735 172.717 174.900 -0.748 0.000 1.202 199 G CA -1.348 43.191 45.100 -0.934 0.000 0.851 199 G HN 0.355 nan 8.290 nan 0.000 0.556 200 P HA -0.187 nan 4.420 nan 0.000 0.217 200 P C 1.887 179.090 177.300 -0.162 0.000 1.151 200 P CA 1.619 64.447 63.100 -0.454 0.000 0.849 200 P CB 0.201 31.625 31.700 -0.461 0.000 0.787 201 E N 0.260 120.364 120.200 -0.160 0.000 2.118 201 E HA -0.171 3.525 4.350 -1.089 0.000 0.195 201 E C 1.933 178.482 176.600 -0.085 0.000 0.992 201 E CA 1.294 57.669 56.400 -0.042 0.000 0.804 201 E CB -1.395 28.223 29.700 -0.137 0.000 0.741 201 E HN 0.299 nan 8.360 nan 0.000 0.458 202 L N 0.353 121.468 121.223 -0.180 0.000 2.156 202 L HA -0.044 3.643 4.340 -1.089 0.000 0.208 202 L C 2.716 179.546 176.870 -0.066 0.000 1.095 202 L CA 0.668 55.431 54.840 -0.128 0.000 0.770 202 L CB -0.396 41.553 42.059 -0.182 0.000 0.914 202 L HN 0.055 nan 8.230 nan 0.000 0.439 203 L N -0.323 120.849 121.223 -0.085 0.000 2.341 203 L HA -0.037 3.650 4.340 -1.089 0.000 0.214 203 L C 2.024 178.871 176.870 -0.038 0.000 1.115 203 L CA 0.449 55.256 54.840 -0.056 0.000 0.820 203 L CB -0.144 41.864 42.059 -0.086 0.000 0.944 203 L HN 0.242 nan 8.230 nan 0.000 0.452 204 V N -5.072 114.827 119.914 -0.024 0.000 3.483 204 V HA 0.183 3.649 4.120 -1.089 0.000 0.301 204 V C 0.092 176.177 176.094 -0.015 0.000 1.389 204 V CA -0.345 61.943 62.300 -0.021 0.000 1.101 204 V CB -0.253 31.572 31.823 0.003 0.000 0.971 204 V HN 0.404 nan 8.190 nan 0.000 0.434 205 D N 0.625 121.025 120.400 0.001 0.000 2.699 205 D HA -0.202 3.785 4.640 -1.089 0.000 0.239 205 D C -0.039 176.272 176.300 0.018 0.000 1.136 205 D CA 0.962 54.975 54.000 0.021 0.000 0.668 205 D CB -0.874 39.939 40.800 0.020 0.000 1.060 205 D HN 0.590 nan 8.370 nan 0.000 0.429 206 L N 1.055 122.286 121.223 0.014 0.000 2.312 206 L HA 0.066 3.752 4.340 -1.089 0.000 0.287 206 L C 1.675 178.599 176.870 0.089 0.000 1.091 206 L CA -0.138 54.700 54.840 -0.003 0.000 0.846 206 L CB 0.451 42.460 42.059 -0.083 0.000 1.219 206 L HN -0.002 nan 8.230 nan 0.000 0.439 207 Q N 1.295 121.132 119.800 0.062 0.000 2.331 207 Q HA -0.052 3.634 4.340 -1.089 0.000 0.203 207 Q C -0.085 175.878 176.000 -0.061 0.000 0.944 207 Q CA 0.737 56.578 55.803 0.064 0.000 0.892 207 Q CB 0.256 28.999 28.738 0.009 0.000 0.983 207 Q HN 0.769 nan 8.270 nan 0.000 0.482 208 D N 0.101 120.474 120.400 -0.044 0.000 3.110 208 D HA 0.009 3.995 4.640 -1.089 0.000 0.254 208 D C -0.066 176.226 176.300 -0.014 0.000 1.283 208 D CA -0.492 53.477 54.000 -0.051 0.000 0.944 208 D CB -0.763 40.027 40.800 -0.017 0.000 1.066 208 D HN 0.144 nan 8.370 nan 0.000 0.496 209 Y N 0.028 120.327 120.300 -0.002 0.000 2.286 209 Y HA 0.544 4.442 4.550 -1.086 0.000 0.347 209 Y C 0.241 176.106 175.900 -0.059 0.000 1.351 209 Y CA -0.944 57.045 58.100 -0.185 0.000 1.640 209 Y CB 0.320 38.634 38.460 -0.244 0.000 1.560 209 Y HN 0.113 nan 8.280 nan 0.000 0.574 210 D N -3.211 117.252 120.400 0.106 0.000 3.236 210 D HA 0.167 4.153 4.640 -1.089 0.000 0.325 210 D C 0.183 176.329 176.300 -0.257 0.000 1.352 210 D CA -0.709 53.139 54.000 -0.255 0.000 0.979 210 D CB -0.041 40.457 40.800 -0.504 0.000 1.410 210 D HN 0.351 nan 8.370 nan 0.000 0.588 211 Y N 0.310 120.404 120.300 -0.343 0.000 2.241 211 Y HA -0.136 3.750 4.550 -1.106 0.000 0.286 211 Y C 2.677 178.389 175.900 -0.314 0.000 1.166 211 Y CA 1.618 59.401 58.100 -0.527 0.000 1.203 211 Y CB -0.999 36.890 38.460 -0.952 0.000 0.977 211 Y HN 0.436 nan 8.280 nan 0.000 0.529 212 S N -0.072 115.630 115.700 0.003 0.000 2.440 212 S HA -0.213 3.604 4.470 -1.089 0.000 0.238 212 S C 1.972 176.637 174.600 0.108 0.000 1.010 212 S CA 1.080 59.335 58.200 0.091 0.000 0.972 212 S CB -0.921 62.372 63.200 0.155 0.000 0.774 212 S HN 0.434 nan 8.310 nan 0.000 0.501 213 L N 2.573 123.819 121.223 0.038 0.000 2.013 213 L HA -0.147 3.540 4.340 -1.089 0.000 0.212 213 L C 1.705 178.637 176.870 0.103 0.000 1.073 213 L CA 2.228 57.065 54.840 -0.006 0.000 0.753 213 L CB -0.888 41.050 42.059 -0.201 0.000 0.890 213 L HN 0.112 nan 8.230 nan 0.000 0.432 214 D N -0.828 119.649 120.400 0.129 0.000 2.182 214 D HA -0.183 3.804 4.640 -1.089 0.000 0.201 214 D C 2.170 178.559 176.300 0.148 0.000 0.986 214 D CA 1.282 55.380 54.000 0.164 0.000 0.847 214 D CB -0.125 40.849 40.800 0.291 0.000 0.942 214 D HN 0.348 nan 8.370 nan 0.000 0.467 215 M N -0.761 118.939 119.600 0.167 0.000 2.254 215 M HA -0.099 3.727 4.480 -1.089 0.000 0.265 215 M C 2.106 178.458 176.300 0.088 0.000 1.066 215 M CA 0.649 56.013 55.300 0.107 0.000 1.123 215 M CB -1.120 31.546 32.600 0.110 0.000 1.388 215 M HN 0.308 nan 8.290 nan 0.000 0.425 216 W N 1.307 122.607 121.300 -0.000 0.000 2.355 216 W HA -0.158 3.836 4.660 -1.111 0.000 0.309 216 W C 1.994 178.545 176.519 0.053 0.000 1.206 216 W CA 1.774 59.122 57.345 0.005 0.000 1.284 216 W CB -0.383 29.076 29.460 -0.001 0.000 1.145 216 W HN 0.206 nan 8.180 nan 0.000 0.502 217 S N 1.483 117.352 115.700 0.281 0.000 2.359 217 S HA -0.256 3.560 4.470 -1.089 0.000 0.224 217 S C 1.764 176.441 174.600 0.127 0.000 1.035 217 S CA 1.669 60.033 58.200 0.272 0.000 1.018 217 S CB -1.056 62.277 63.200 0.222 0.000 0.876 217 S HN 0.291 nan 8.310 nan 0.000 0.448 218 L N 2.290 123.526 121.223 0.021 0.000 2.013 218 L HA -0.091 3.595 4.340 -1.089 0.000 0.212 218 L C 2.263 179.068 176.870 -0.108 0.000 1.073 218 L CA 2.241 57.056 54.840 -0.042 0.000 0.753 218 L CB -1.376 40.647 42.059 -0.061 0.000 0.890 218 L HN 0.310 nan 8.230 nan 0.000 0.432 219 G N -1.266 107.386 108.800 -0.247 0.000 2.469 219 G HA2 -0.306 3.001 3.960 -1.089 0.000 0.219 219 G HA3 -0.306 3.001 3.960 -1.089 0.000 0.219 219 G C 1.583 176.246 174.900 -0.395 0.000 1.150 219 G CA 1.125 45.977 45.100 -0.413 0.000 0.763 219 G HN 0.574 nan 8.290 nan 0.000 0.561 220 C N 0.125 119.231 119.300 -0.322 0.000 2.432 220 C HA -0.011 3.795 4.460 -1.089 0.000 0.277 220 C C 2.792 177.725 174.990 -0.095 0.000 1.249 220 C CA 1.222 60.104 59.018 -0.225 0.000 1.725 220 C CB -0.934 26.756 27.740 -0.083 0.000 2.028 220 C HN 0.594 nan 8.230 nan 0.000 0.477 221 M N -0.137 119.553 119.600 0.150 0.000 2.080 221 M HA -0.189 3.637 4.480 -1.089 0.000 0.260 221 M C 2.084 178.381 176.300 -0.006 0.000 1.068 221 M CA 2.129 57.536 55.300 0.178 0.000 1.109 221 M CB -0.457 32.226 32.600 0.138 0.000 1.342 221 M HN 0.378 nan 8.290 nan 0.000 0.405 222 F N 1.077 120.879 119.950 -0.247 0.000 2.075 222 F HA -0.124 3.745 4.527 -1.096 0.000 0.297 222 F C 2.335 177.832 175.800 -0.505 0.000 1.113 222 F CA 1.667 59.463 58.000 -0.340 0.000 1.218 222 F CB -1.082 37.687 39.000 -0.384 0.000 0.984 222 F HN 0.243 nan 8.300 nan 0.000 0.472 223 A N 0.447 122.797 122.820 -0.782 0.000 1.873 223 A HA -0.170 3.497 4.320 -1.089 0.000 0.218 223 A C 2.566 179.701 177.584 -0.749 0.000 1.193 223 A CA 2.131 53.485 52.037 -1.139 0.000 0.629 223 A CB -1.881 16.050 19.000 -1.780 0.000 0.826 223 A HN 0.548 nan 8.150 nan 0.000 0.447 224 G N -0.833 107.723 108.800 -0.406 0.000 2.469 224 G HA2 -0.293 3.013 3.960 -1.089 0.000 0.219 224 G HA3 -0.293 3.013 3.960 -1.089 0.000 0.219 224 G C 1.654 176.492 174.900 -0.102 0.000 1.150 224 G CA 1.432 46.478 45.100 -0.090 0.000 0.763 224 G HN 0.510 nan 8.290 nan 0.000 0.561 225 M N 0.271 119.731 119.600 -0.234 0.000 2.099 225 M HA 0.073 3.899 4.480 -1.089 0.000 0.262 225 M C 2.648 178.718 176.300 -0.383 0.000 1.067 225 M CA 1.459 56.600 55.300 -0.265 0.000 1.124 225 M CB -0.362 32.033 32.600 -0.341 0.000 1.353 225 M HN 0.461 nan 8.290 nan 0.000 0.410 226 I N -3.275 116.869 120.570 -0.710 0.000 2.500 226 I HA -0.088 3.428 4.170 -1.089 0.000 0.252 226 I C 1.423 177.171 176.117 -0.616 0.000 1.142 226 I CA 1.268 62.086 61.300 -0.804 0.000 1.451 226 I CB -0.350 36.898 38.000 -1.254 0.000 1.093 226 I HN 0.021 nan 8.210 nan 0.000 0.430 227 F N 1.442 121.213 119.950 -0.298 0.000 2.714 227 F HA 0.362 4.235 4.527 -1.089 0.000 0.294 227 F C 1.143 176.924 175.800 -0.033 0.000 1.120 227 F CA -0.423 57.506 58.000 -0.118 0.000 1.398 227 F CB -0.238 38.732 39.000 -0.050 0.000 1.120 227 F HN 0.005 nan 8.300 nan 0.000 0.589 228 R N -0.111 120.449 120.500 0.100 0.000 3.875 228 R HA -0.234 3.452 4.340 -1.089 0.000 0.321 228 R C 0.253 176.620 176.300 0.113 0.000 1.196 228 R CA 0.640 56.798 56.100 0.096 0.000 0.868 228 R CB -2.025 28.327 30.300 0.087 0.000 1.333 228 R HN 0.248 nan 8.270 nan 0.000 0.522 229 K N 2.001 122.499 120.400 0.162 0.000 2.299 229 K HA 0.145 3.811 4.320 -1.089 0.000 0.268 229 K C -0.626 176.026 176.600 0.087 0.000 1.075 229 K CA -0.349 56.006 56.287 0.113 0.000 0.936 229 K CB 0.649 33.235 32.500 0.144 0.000 1.228 229 K HN 0.083 nan 8.250 nan 0.000 0.454 230 E N 3.772 123.978 120.200 0.009 0.000 2.241 230 E HA 0.414 4.111 4.350 -1.089 0.000 0.263 230 E C -2.676 173.853 176.600 -0.117 0.000 0.882 230 E CA -2.198 54.213 56.400 0.018 0.000 0.769 230 E CB 0.984 30.781 29.700 0.162 0.000 1.185 230 E HN 0.215 nan 8.360 nan 0.000 0.415 231 P HA 0.190 nan 4.420 nan 0.000 0.274 231 P C -0.344 176.847 177.300 -0.183 0.000 1.231 231 P CA -0.622 62.369 63.100 -0.182 0.000 0.790 231 P CB 0.494 31.933 31.700 -0.436 0.000 0.951 232 F N 0.733 120.486 119.950 -0.329 0.000 2.163 232 F HA 0.121 3.994 4.527 -1.090 0.000 0.297 232 F C 0.510 176.034 175.800 -0.460 0.000 1.094 232 F CA 0.892 58.618 58.000 -0.457 0.000 1.290 232 F CB 0.000 38.610 39.000 -0.650 0.000 1.017 232 F HN 0.074 nan 8.300 nan 0.000 0.483 233 F N 0.371 120.258 119.950 -0.105 0.000 2.308 233 F HA 0.203 4.072 4.527 -1.098 0.000 0.370 233 F C -0.738 175.033 175.800 -0.048 0.000 1.100 233 F CA -1.092 56.852 58.000 -0.093 0.000 1.108 233 F CB -0.047 38.992 39.000 0.065 0.000 1.293 233 F HN -0.143 nan 8.300 nan 0.000 0.478 234 Y N 2.981 123.210 120.300 -0.118 0.000 2.921 234 Y HA 0.586 4.480 4.550 -1.093 0.000 0.346 234 Y C 0.495 176.268 175.900 -0.210 0.000 1.182 234 Y CA -1.288 56.633 58.100 -0.300 0.000 1.319 234 Y CB 0.156 38.402 38.460 -0.357 0.000 1.403 234 Y HN 0.546 nan 8.280 nan 0.000 0.554 235 G N 1.283 109.985 108.800 -0.165 0.000 2.444 235 G HA2 0.103 3.410 3.960 -1.089 0.000 0.268 235 G HA3 0.103 3.410 3.960 -1.089 0.000 0.268 235 G C -0.059 174.629 174.900 -0.353 0.000 1.203 235 G CA -0.385 44.572 45.100 -0.239 0.000 0.835 235 G HN 0.841 nan 8.290 nan 0.000 0.543 236 H N -0.448 118.555 119.070 -0.112 0.000 2.551 236 H HA 0.197 4.101 4.556 -1.087 0.000 0.266 236 H C -0.019 175.280 175.328 -0.049 0.000 0.964 236 H CA 0.737 56.721 56.048 -0.106 0.000 1.180 236 H CB 0.448 30.153 29.762 -0.096 0.000 1.408 236 H HN 0.751 nan 8.280 nan 0.000 0.563 237 D N -2.811 117.617 120.400 0.046 0.000 2.713 237 D HA 0.057 4.044 4.640 -1.089 0.000 0.306 237 D C 0.006 176.323 176.300 0.029 0.000 1.299 237 D CA -0.803 53.209 54.000 0.019 0.000 0.823 237 D CB 0.284 41.090 40.800 0.010 0.000 1.353 237 D HN -0.290 nan 8.370 nan 0.000 0.447 238 N N -0.848 117.872 118.700 0.034 0.000 2.309 238 N HA -0.099 3.988 4.740 -1.089 0.000 0.182 238 N C 1.180 176.785 175.510 0.158 0.000 1.018 238 N CA 1.040 54.134 53.050 0.073 0.000 0.876 238 N CB -0.466 38.064 38.487 0.073 0.000 0.972 238 N HN 0.457 nan 8.380 nan 0.000 0.434 239 H N -0.392 118.674 119.070 -0.008 0.000 2.307 239 H HA -0.078 3.824 4.556 -1.091 0.000 0.303 239 H C 1.176 176.503 175.328 -0.002 0.000 1.073 239 H CA 1.039 57.085 56.048 -0.003 0.000 1.338 239 H CB 0.113 29.878 29.762 0.005 0.000 1.389 239 H HN 0.170 nan 8.280 nan 0.000 0.503 240 D N 0.429 120.913 120.400 0.139 0.000 2.218 240 D HA -0.159 3.827 4.640 -1.089 0.000 0.204 240 D C 2.265 178.574 176.300 0.014 0.000 0.976 240 D CA 0.808 54.846 54.000 0.064 0.000 0.853 240 D CB 0.047 40.884 40.800 0.061 0.000 0.939 240 D HN 0.163 nan 8.370 nan 0.000 0.481 241 Q N -0.147 119.666 119.800 0.021 0.000 2.061 241 Q HA -0.121 3.566 4.340 -1.089 0.000 0.204 241 Q C 1.995 177.980 176.000 -0.024 0.000 0.984 241 Q CA 1.168 56.980 55.803 0.015 0.000 0.846 241 Q CB -0.680 28.077 28.738 0.032 0.000 0.902 241 Q HN 0.394 nan 8.270 nan 0.000 0.421 242 L N -0.602 120.605 121.223 -0.027 0.000 2.083 242 L HA -0.096 3.591 4.340 -1.089 0.000 0.209 242 L C 2.042 178.892 176.870 -0.033 0.000 1.083 242 L CA 1.369 56.180 54.840 -0.047 0.000 0.752 242 L CB -0.585 41.441 42.059 -0.054 0.000 0.899 242 L HN 0.160 nan 8.230 nan 0.000 0.433 243 V N -0.257 119.646 119.914 -0.018 0.000 2.295 243 V HA -0.281 3.186 4.120 -1.089 0.000 0.246 243 V C 2.679 178.738 176.094 -0.057 0.000 1.049 243 V CA 1.809 64.099 62.300 -0.017 0.000 1.024 243 V CB -0.817 31.013 31.823 0.011 0.000 0.648 243 V HN 0.402 nan 8.190 nan 0.000 0.447 244 K N -0.120 120.254 120.400 -0.044 0.000 2.103 244 K HA -0.111 3.555 4.320 -1.089 0.000 0.207 244 K C 2.039 178.615 176.600 -0.040 0.000 1.048 244 K CA 1.608 57.884 56.287 -0.017 0.000 0.930 244 K CB -0.553 31.971 32.500 0.041 0.000 0.716 244 K HN 0.449 nan 8.250 nan 0.000 0.444 245 I N 1.030 121.460 120.570 -0.233 0.000 2.142 245 I HA -0.257 3.259 4.170 -1.089 0.000 0.240 245 I C 2.505 178.566 176.117 -0.093 0.000 1.078 245 I CA 1.205 62.216 61.300 -0.483 0.000 1.343 245 I CB -0.472 37.264 38.000 -0.441 0.000 1.046 245 I HN 0.053 nan 8.210 nan 0.000 0.405 246 A N 0.611 123.441 122.820 0.018 0.000 1.986 246 A HA -0.249 3.417 4.320 -1.089 0.000 0.220 246 A C 2.242 179.816 177.584 -0.017 0.000 1.171 246 A CA 1.740 53.842 52.037 0.108 0.000 0.640 246 A CB -0.527 18.535 19.000 0.105 0.000 0.811 246 A HN 0.361 nan 8.150 nan 0.000 0.451 247 K N -0.834 119.462 120.400 -0.174 0.000 2.439 247 K HA 0.054 3.721 4.320 -1.089 0.000 0.197 247 K C 1.427 177.989 176.600 -0.064 0.000 1.041 247 K CA 0.974 57.087 56.287 -0.290 0.000 0.970 247 K CB 0.035 32.346 32.500 -0.315 0.000 0.773 247 K HN 0.403 nan 8.250 nan 0.000 0.479 248 V N 0.314 120.250 119.914 0.036 0.000 2.599 248 V HA -0.052 3.415 4.120 -1.089 0.000 0.237 248 V C 1.792 177.865 176.094 -0.036 0.000 1.081 248 V CA 0.667 63.010 62.300 0.073 0.000 1.107 248 V CB -0.144 31.853 31.823 0.291 0.000 0.808 248 V HN 0.160 nan 8.190 nan 0.000 0.486 249 L N 0.702 121.929 121.223 0.008 0.000 2.395 249 L HA 0.361 4.048 4.340 -1.089 0.000 0.218 249 L C 1.136 178.080 176.870 0.122 0.000 1.130 249 L CA 0.969 55.800 54.840 -0.016 0.000 0.826 249 L CB -0.850 41.099 42.059 -0.184 0.000 0.941 249 L HN 0.587 nan 8.230 nan 0.000 0.451 250 G N -0.042 108.859 108.800 0.170 0.000 2.692 250 G HA2 -0.224 3.082 3.960 -1.089 0.000 0.686 250 G HA3 -0.224 3.082 3.960 -1.089 0.000 0.686 250 G C 0.472 175.519 174.900 0.246 0.000 1.243 250 G CA -0.164 45.048 45.100 0.186 0.000 0.782 250 G HN 0.182 nan 8.290 nan 0.000 0.625 251 T N -2.023 112.632 114.554 0.167 0.000 3.067 251 T HA 0.095 3.792 4.350 -1.089 0.000 0.257 251 T C 1.536 176.253 174.700 0.029 0.000 1.105 251 T CA 1.680 63.830 62.100 0.083 0.000 1.104 251 T CB 0.036 68.946 68.868 0.070 0.000 0.925 251 T HN 0.443 nan 8.240 nan 0.000 0.498 252 D N 2.334 122.772 120.400 0.062 0.000 2.106 252 D HA -0.047 3.940 4.640 -1.089 0.000 0.191 252 D C 2.398 178.728 176.300 0.049 0.000 0.997 252 D CA 1.738 55.766 54.000 0.047 0.000 0.834 252 D CB -0.978 39.857 40.800 0.059 0.000 0.956 252 D HN 0.560 nan 8.370 nan 0.000 0.448 253 G N 0.429 109.304 108.800 0.123 0.000 2.432 253 G HA2 -0.202 3.104 3.960 -1.089 0.000 0.219 253 G HA3 -0.202 3.104 3.960 -1.089 0.000 0.219 253 G C 1.582 176.434 174.900 -0.081 0.000 1.135 253 G CA 0.527 45.735 45.100 0.180 0.000 0.767 253 G HN 0.236 nan 8.290 nan 0.000 0.550 254 L N 0.991 121.928 121.223 -0.476 0.000 2.093 254 L HA 0.077 3.763 4.340 -1.089 0.000 0.208 254 L C 2.219 178.943 176.870 -0.244 0.000 1.085 254 L CA 1.558 55.908 54.840 -0.817 0.000 0.755 254 L CB -0.519 41.062 42.059 -0.796 0.000 0.904 254 L HN 0.075 nan 8.230 nan 0.000 0.435 255 N N -0.699 117.925 118.700 -0.126 0.000 2.188 255 N HA -0.121 3.966 4.740 -1.089 0.000 0.184 255 N C 1.876 177.375 175.510 -0.019 0.000 1.018 255 N CA 1.567 54.583 53.050 -0.057 0.000 0.858 255 N CB -0.233 38.231 38.487 -0.039 0.000 0.989 255 N HN 0.266 nan 8.380 nan 0.000 0.426 256 V N 1.053 120.973 119.914 0.010 0.000 2.295 256 V HA -0.244 3.223 4.120 -1.089 0.000 0.246 256 V C 2.116 178.257 176.094 0.080 0.000 1.049 256 V CA 1.404 63.727 62.300 0.038 0.000 1.024 256 V CB -0.715 31.147 31.823 0.065 0.000 0.648 256 V HN 0.251 nan 8.190 nan 0.000 0.447 257 Y N 0.662 120.952 120.300 -0.017 0.000 2.128 257 Y HA -0.260 3.637 4.550 -1.089 0.000 0.284 257 Y C 2.199 178.157 175.900 0.097 0.000 1.154 257 Y CA 1.751 59.893 58.100 0.069 0.000 1.149 257 Y CB -0.453 38.033 38.460 0.044 0.000 0.976 257 Y HN 0.154 nan 8.280 nan 0.000 0.505 258 L N 0.018 121.220 121.223 -0.035 0.000 2.012 258 L HA -0.299 3.388 4.340 -1.089 0.000 0.210 258 L C 2.271 179.085 176.870 -0.092 0.000 1.073 258 L CA 1.611 56.378 54.840 -0.121 0.000 0.748 258 L CB -0.819 41.195 42.059 -0.075 0.000 0.891 258 L HN 0.261 nan 8.230 nan 0.000 0.431 259 N N 0.380 119.042 118.700 -0.063 0.000 2.069 259 N HA -0.230 3.857 4.740 -1.089 0.000 0.191 259 N C 1.723 177.172 175.510 -0.101 0.000 1.031 259 N CA 1.406 54.417 53.050 -0.065 0.000 0.852 259 N CB -0.329 38.130 38.487 -0.047 0.000 1.018 259 N HN 0.335 nan 8.380 nan 0.000 0.423 260 K N 0.217 120.532 120.400 -0.143 0.000 2.009 260 K HA -0.149 3.518 4.320 -1.089 0.000 0.210 260 K C 1.042 177.411 176.600 -0.385 0.000 1.049 260 K CA 1.382 57.493 56.287 -0.293 0.000 0.929 260 K CB -0.218 32.035 32.500 -0.412 0.000 0.714 260 K HN 0.198 nan 8.250 nan 0.000 0.440 261 Y N 0.829 121.037 120.300 -0.153 0.000 2.471 261 Y HA 0.218 4.118 4.550 -1.084 0.000 0.286 261 Y C -0.160 175.669 175.900 -0.117 0.000 1.188 261 Y CA 0.132 58.146 58.100 -0.144 0.000 1.286 261 Y CB 0.104 38.436 38.460 -0.213 0.000 1.072 261 Y HN 0.072 nan 8.280 nan 0.000 0.517 262 R N -0.032 120.451 120.500 -0.028 0.000 3.336 262 R HA -0.163 3.524 4.340 -1.089 0.000 0.260 262 R C -1.121 175.164 176.300 -0.024 0.000 1.032 262 R CA 0.215 56.299 56.100 -0.028 0.000 0.693 262 R CB -2.502 27.787 30.300 -0.018 0.000 1.134 262 R HN 0.147 nan 8.270 nan 0.000 0.433 263 I N 0.828 121.371 120.570 -0.045 0.000 2.412 263 I HA 0.291 3.808 4.170 -1.089 0.000 0.296 263 I C 0.481 176.567 176.117 -0.052 0.000 0.987 263 I CA -0.375 60.892 61.300 -0.054 0.000 1.180 263 I CB 1.683 39.626 38.000 -0.094 0.000 1.340 263 I HN 0.162 nan 8.210 nan 0.000 0.455 264 E N 5.953 126.128 120.200 -0.042 0.000 2.191 264 E HA 0.459 4.155 4.350 -1.089 0.000 0.263 264 E C -1.068 175.508 176.600 -0.040 0.000 0.881 264 E CA -0.702 55.674 56.400 -0.039 0.000 0.757 264 E CB 1.742 31.424 29.700 -0.030 0.000 1.147 264 E HN 0.435 nan 8.360 nan 0.000 0.414 265 L N 3.072 124.265 121.223 -0.049 0.000 2.485 265 L HA 0.061 3.747 4.340 -1.089 0.000 0.275 265 L C 0.522 177.364 176.870 -0.045 0.000 1.207 265 L CA -0.164 54.641 54.840 -0.059 0.000 0.855 265 L CB 0.077 42.089 42.059 -0.078 0.000 1.114 265 L HN 0.638 nan 8.230 nan 0.000 0.485 266 D N 3.997 124.371 120.400 -0.042 0.000 2.586 266 D HA -0.048 3.938 4.640 -1.089 0.000 0.234 266 D C -1.684 174.603 176.300 -0.023 0.000 1.132 266 D CA -0.784 53.206 54.000 -0.017 0.000 0.860 266 D CB 0.951 41.759 40.800 0.012 0.000 1.159 266 D HN 0.218 nan 8.370 nan 0.000 0.490 267 P HA -0.227 nan 4.420 nan 0.000 0.217 267 P C 1.130 178.430 177.300 -0.000 0.000 1.148 267 P CA 1.500 64.596 63.100 -0.007 0.000 0.828 267 P CB 0.040 31.740 31.700 -0.000 0.000 0.783 268 Q N -0.045 119.767 119.800 0.019 0.000 2.061 268 Q HA -0.189 3.498 4.340 -1.089 0.000 0.204 268 Q C 1.950 177.967 176.000 0.028 0.000 0.984 268 Q CA 1.676 57.505 55.803 0.045 0.000 0.846 268 Q CB -1.514 27.279 28.738 0.091 0.000 0.902 268 Q HN 0.148 nan 8.270 nan 0.000 0.421 269 L N 0.716 121.915 121.223 -0.040 0.000 2.093 269 L HA -0.066 3.621 4.340 -1.089 0.000 0.208 269 L C 2.273 179.087 176.870 -0.093 0.000 1.085 269 L CA 2.370 57.108 54.840 -0.170 0.000 0.755 269 L CB -0.818 40.975 42.059 -0.443 0.000 0.904 269 L HN 0.551 nan 8.230 nan 0.000 0.435 270 E N -0.448 119.714 120.200 -0.064 0.000 2.058 270 E HA -0.267 3.430 4.350 -1.089 0.000 0.194 270 E C 2.084 178.672 176.600 -0.019 0.000 0.997 270 E CA 1.350 57.726 56.400 -0.041 0.000 0.801 270 E CB -0.200 29.479 29.700 -0.036 0.000 0.746 270 E HN 0.605 nan 8.360 nan 0.000 0.450 271 A N 0.725 123.540 122.820 -0.008 0.000 1.933 271 A HA -0.154 3.513 4.320 -1.089 0.000 0.218 271 A C 2.107 179.702 177.584 0.019 0.000 1.175 271 A CA 1.112 53.151 52.037 0.003 0.000 0.628 271 A CB -0.584 18.422 19.000 0.009 0.000 0.814 271 A HN 0.357 nan 8.150 nan 0.000 0.444 272 L N -0.199 121.039 121.223 0.026 0.000 2.017 272 L HA -0.113 3.574 4.340 -1.089 0.000 0.208 272 L C 2.531 179.440 176.870 0.065 0.000 1.073 272 L CA 1.680 56.550 54.840 0.049 0.000 0.745 272 L CB -0.542 41.552 42.059 0.059 0.000 0.894 272 L HN 0.195 nan 8.230 nan 0.000 0.432 273 V N -0.432 119.508 119.914 0.045 0.000 2.343 273 V HA -0.017 3.449 4.120 -1.089 0.000 0.247 273 V C 1.828 178.011 176.094 0.149 0.000 1.051 273 V CA 1.189 63.540 62.300 0.084 0.000 1.036 273 V CB -1.524 30.317 31.823 0.031 0.000 0.654 273 V HN 0.726 nan 8.190 nan 0.000 0.451 274 G N 0.320 109.148 108.800 0.047 0.000 2.547 274 G HA2 -0.297 3.010 3.960 -1.089 0.000 0.271 274 G HA3 -0.297 3.010 3.960 -1.089 0.000 0.271 274 G C -0.113 174.714 174.900 -0.121 0.000 1.209 274 G CA 0.356 45.429 45.100 -0.045 0.000 0.959 274 G HN 0.554 nan 8.290 nan 0.000 0.563 275 R N 0.206 120.493 120.500 -0.354 0.000 2.538 275 R HA 0.641 4.327 4.340 -1.089 0.000 0.292 275 R C -0.955 174.976 176.300 -0.615 0.000 1.008 275 R CA -0.786 55.133 56.100 -0.301 0.000 0.896 275 R CB 1.892 32.087 30.300 -0.175 0.000 1.187 275 R HN 0.697 nan 8.270 nan 0.000 0.440 276 H N 0.096 119.173 119.070 0.011 0.000 2.930 276 H HA 0.293 4.197 4.556 -1.088 0.000 0.371 276 H C -0.682 174.655 175.328 0.015 0.000 1.169 276 H CA -0.812 55.244 56.048 0.013 0.000 1.157 276 H CB 2.369 32.144 29.762 0.021 0.000 1.789 276 H HN 0.445 nan 8.280 nan 0.000 0.547 277 S N 1.100 116.877 115.700 0.129 0.000 2.592 277 S HA 0.136 3.953 4.470 -1.089 0.000 0.271 277 S C 0.661 175.296 174.600 0.058 0.000 1.326 277 S CA -0.635 57.607 58.200 0.069 0.000 1.024 277 S CB 1.046 64.265 63.200 0.032 0.000 0.921 277 S HN 0.442 nan 8.310 nan 0.000 0.527 278 R N 1.886 122.403 120.500 0.029 0.000 2.538 278 R HA 0.024 3.710 4.340 -1.089 0.000 0.282 278 R C -0.067 176.188 176.300 -0.075 0.000 1.009 278 R CA 0.279 56.365 56.100 -0.023 0.000 1.063 278 R CB 0.267 30.553 30.300 -0.024 0.000 0.945 278 R HN 0.494 nan 8.270 nan 0.000 0.414 279 K N 6.497 126.820 120.400 -0.128 0.000 2.234 279 K HA 0.318 3.984 4.320 -1.089 0.000 0.277 279 K C -2.303 174.150 176.600 -0.246 0.000 1.038 279 K CA -2.085 54.106 56.287 -0.161 0.000 0.888 279 K CB 1.213 33.627 32.500 -0.143 0.000 1.091 279 K HN 0.382 nan 8.250 nan 0.000 0.467 280 P HA -0.013 nan 4.420 nan 0.000 0.268 280 P C -0.242 177.027 177.300 -0.052 0.000 1.204 280 P CA -0.159 62.855 63.100 -0.142 0.000 0.768 280 P CB 0.353 32.025 31.700 -0.046 0.000 0.842 281 W N 1.704 123.119 121.300 0.191 0.000 2.305 281 W HA -0.207 3.801 4.660 -1.086 0.000 0.308 281 W C 1.735 178.400 176.519 0.244 0.000 1.226 281 W CA 0.127 57.655 57.345 0.306 0.000 1.253 281 W CB -1.027 28.589 29.460 0.260 0.000 1.146 281 W HN 0.287 nan 8.180 nan 0.000 0.507 282 L N 0.836 122.264 121.223 0.341 0.000 2.261 282 L HA -0.221 3.465 4.340 -1.089 0.000 0.216 282 L C 2.199 179.089 176.870 0.033 0.000 1.114 282 L CA 1.597 56.556 54.840 0.198 0.000 0.777 282 L CB -0.903 41.239 42.059 0.139 0.000 0.910 282 L HN -0.058 nan 8.230 nan 0.000 0.440 283 K N -1.126 119.206 120.400 -0.114 0.000 2.360 283 K HA -0.082 3.584 4.320 -1.089 0.000 0.201 283 K C 1.725 178.008 176.600 -0.528 0.000 1.046 283 K CA 1.071 57.155 56.287 -0.339 0.000 0.945 283 K CB -0.264 31.944 32.500 -0.486 0.000 0.750 283 K HN 0.311 nan 8.250 nan 0.000 0.464 284 F N 0.229 119.999 119.950 -0.299 0.000 2.743 284 F HA 0.111 3.989 4.527 -1.082 0.000 0.297 284 F C 1.344 176.932 175.800 -0.353 0.000 1.131 284 F CA -0.093 57.572 58.000 -0.557 0.000 1.426 284 F CB -0.025 38.177 39.000 -1.329 0.000 1.116 284 F HN -0.047 nan 8.300 nan 0.000 0.583 285 M N 2.449 122.073 119.600 0.041 0.000 2.233 285 M HA 0.182 4.009 4.480 -1.089 0.000 0.350 285 M C -0.601 175.760 176.300 0.101 0.000 1.176 285 M CA 0.291 55.711 55.300 0.200 0.000 1.150 285 M CB 0.277 33.010 32.600 0.220 0.000 1.530 285 M HN 0.375 nan 8.290 nan 0.000 0.459 286 N N 2.886 121.659 118.700 0.121 0.000 3.243 286 N HA 0.547 4.634 4.740 -1.089 0.000 0.280 286 N C -0.252 175.313 175.510 0.092 0.000 1.545 286 N CA -0.234 52.863 53.050 0.078 0.000 0.854 286 N CB 0.299 38.822 38.487 0.060 0.000 1.612 286 N HN 0.436 nan 8.380 nan 0.000 0.577 287 A N -0.612 122.251 122.820 0.071 0.000 1.969 287 A HA -0.136 3.530 4.320 -1.089 0.000 0.218 287 A C 1.540 179.184 177.584 0.100 0.000 1.169 287 A CA 2.089 54.171 52.037 0.074 0.000 0.635 287 A CB -1.174 17.855 19.000 0.048 0.000 0.810 287 A HN 0.829 nan 8.150 nan 0.000 0.445 288 D N 0.395 120.856 120.400 0.101 0.000 2.144 288 D HA -0.158 3.829 4.640 -1.089 0.000 0.200 288 D C 1.421 177.846 176.300 0.209 0.000 0.978 288 D CA 1.564 55.640 54.000 0.125 0.000 0.833 288 D CB -0.120 40.738 40.800 0.096 0.000 0.961 288 D HN 0.614 nan 8.370 nan 0.000 0.470 289 N N -0.336 118.468 118.700 0.173 0.000 2.205 289 N HA -0.077 4.009 4.740 -1.089 0.000 0.201 289 N C 1.316 176.855 175.510 0.048 0.000 1.128 289 N CA 0.241 53.354 53.050 0.105 0.000 0.867 289 N CB -0.653 37.900 38.487 0.111 0.000 0.996 289 N HN 0.372 nan 8.380 nan 0.000 0.503 290 Q N 0.792 120.681 119.800 0.149 0.000 2.234 290 Q HA -0.281 3.406 4.340 -1.089 0.000 0.206 290 Q C 1.261 177.314 176.000 0.087 0.000 0.980 290 Q CA 1.790 57.660 55.803 0.112 0.000 0.869 290 Q CB -1.112 27.696 28.738 0.117 0.000 0.912 290 Q HN 0.826 nan 8.270 nan 0.000 0.436 291 H N -0.212 118.877 119.070 0.032 0.000 2.543 291 H HA 0.051 3.955 4.556 -1.088 0.000 0.286 291 H C 1.393 176.731 175.328 0.017 0.000 1.037 291 H CA 1.040 57.104 56.048 0.025 0.000 1.250 291 H CB -0.072 29.705 29.762 0.025 0.000 1.373 291 H HN 0.257 nan 8.280 nan 0.000 0.580 292 L N 0.540 121.486 121.223 -0.461 0.000 2.616 292 L HA 0.255 3.942 4.340 -1.089 0.000 0.229 292 L C -0.223 176.514 176.870 -0.222 0.000 1.110 292 L CA -0.350 54.280 54.840 -0.350 0.000 0.884 292 L CB 0.826 42.605 42.059 -0.466 0.000 1.115 292 L HN 0.096 nan 8.230 nan 0.000 0.481 293 V N 0.229 120.053 119.914 -0.151 0.000 2.435 293 V HA 0.545 4.012 4.120 -1.089 0.000 0.290 293 V C 0.066 176.147 176.094 -0.022 0.000 1.030 293 V CA -0.379 61.849 62.300 -0.120 0.000 0.881 293 V CB 1.560 33.369 31.823 -0.022 0.000 0.983 293 V HN 0.339 nan 8.190 nan 0.000 0.445 294 S N 3.985 119.677 115.700 -0.014 0.000 2.607 294 S HA 0.622 4.439 4.470 -1.089 0.000 0.273 294 S C -2.527 172.096 174.600 0.039 0.000 1.148 294 S CA -1.390 56.832 58.200 0.037 0.000 0.833 294 S CB 2.184 65.428 63.200 0.072 0.000 1.130 294 S HN 0.343 nan 8.310 nan 0.000 0.470 295 P HA -0.111 nan 4.420 nan 0.000 0.216 295 P C 1.353 178.700 177.300 0.078 0.000 1.150 295 P CA 1.330 64.472 63.100 0.069 0.000 0.837 295 P CB 0.005 31.746 31.700 0.069 0.000 0.786 296 E N 0.203 120.466 120.200 0.104 0.000 2.110 296 E HA -0.150 3.546 4.350 -1.089 0.000 0.193 296 E C 1.999 178.630 176.600 0.053 0.000 0.988 296 E CA 1.587 58.098 56.400 0.185 0.000 0.804 296 E CB -1.495 28.342 29.700 0.228 0.000 0.745 296 E HN 0.174 nan 8.360 nan 0.000 0.458 297 A N 2.027 124.809 122.820 -0.063 0.000 1.858 297 A HA -0.147 3.520 4.320 -1.089 0.000 0.216 297 A C 2.319 179.735 177.584 -0.279 0.000 1.190 297 A CA 1.562 53.364 52.037 -0.392 0.000 0.617 297 A CB -0.482 18.317 19.000 -0.336 0.000 0.827 297 A HN 0.152 nan 8.150 nan 0.000 0.443 298 I N 0.573 121.022 120.570 -0.201 0.000 2.163 298 I HA -0.242 3.274 4.170 -1.089 0.000 0.243 298 I C 2.130 178.118 176.117 -0.215 0.000 1.085 298 I CA 2.134 63.313 61.300 -0.202 0.000 1.347 298 I CB -1.619 36.398 38.000 0.027 0.000 1.044 298 I HN 0.485 nan 8.210 nan 0.000 0.408 299 D N 0.060 120.425 120.400 -0.059 0.000 2.144 299 D HA -0.260 3.727 4.640 -1.089 0.000 0.199 299 D C 2.179 178.423 176.300 -0.093 0.000 0.984 299 D CA 0.858 54.872 54.000 0.024 0.000 0.834 299 D CB -0.099 40.816 40.800 0.191 0.000 0.955 299 D HN 0.190 nan 8.370 nan 0.000 0.465 300 F N 0.644 120.263 119.950 -0.552 0.000 2.102 300 F HA -0.081 3.788 4.527 -1.097 0.000 0.298 300 F C 1.885 177.341 175.800 -0.574 0.000 1.105 300 F CA 0.893 58.364 58.000 -0.881 0.000 1.239 300 F CB -0.875 37.367 39.000 -1.264 0.000 0.991 300 F HN 0.076 nan 8.300 nan 0.000 0.474 301 L N 0.980 121.806 121.223 -0.661 0.000 2.012 301 L HA -0.232 3.454 4.340 -1.089 0.000 0.210 301 L C 2.018 178.425 176.870 -0.772 0.000 1.073 301 L CA 2.536 56.900 54.840 -0.793 0.000 0.748 301 L CB -1.389 40.137 42.059 -0.888 0.000 0.891 301 L HN 0.290 nan 8.230 nan 0.000 0.431 302 D N -0.914 119.113 120.400 -0.622 0.000 2.178 302 D HA -0.207 3.780 4.640 -1.089 0.000 0.201 302 D C 1.961 178.206 176.300 -0.091 0.000 0.980 302 D CA 1.309 55.180 54.000 -0.215 0.000 0.842 302 D CB 0.039 40.876 40.800 0.061 0.000 0.948 302 D HN 0.356 nan 8.370 nan 0.000 0.472 303 K N -0.820 119.473 120.400 -0.178 0.000 2.400 303 K HA 0.128 3.795 4.320 -1.089 0.000 0.194 303 K C 1.626 178.132 176.600 -0.157 0.000 1.033 303 K CA 0.134 56.366 56.287 -0.092 0.000 1.021 303 K CB 0.437 32.931 32.500 -0.010 0.000 0.808 303 K HN 0.247 nan 8.250 nan 0.000 0.505 304 L N 0.089 121.109 121.223 -0.337 0.000 2.286 304 L HA 0.090 3.776 4.340 -1.089 0.000 0.203 304 L C 0.831 177.580 176.870 -0.202 0.000 1.068 304 L CA 0.258 54.908 54.840 -0.317 0.000 0.811 304 L CB 0.143 41.867 42.059 -0.558 0.000 0.989 304 L HN 0.044 nan 8.230 nan 0.000 0.467 305 L N 2.559 123.617 121.223 -0.275 0.000 2.423 305 L HA 0.194 3.881 4.340 -1.089 0.000 0.249 305 L C -0.281 176.660 176.870 0.118 0.000 1.276 305 L CA -0.065 54.615 54.840 -0.267 0.000 1.199 305 L CB -0.421 41.426 42.059 -0.354 0.000 1.407 305 L HN 0.162 nan 8.230 nan 0.000 0.410 306 R N 0.503 121.145 120.500 0.237 0.000 2.514 306 R HA 0.214 3.901 4.340 -1.089 0.000 0.301 306 R C 0.265 176.651 176.300 0.143 0.000 0.962 306 R CA -0.769 55.434 56.100 0.172 0.000 0.882 306 R CB 1.335 31.712 30.300 0.129 0.000 1.143 306 R HN 0.167 nan 8.270 nan 0.000 0.452 307 Y N 0.449 120.747 120.300 -0.003 0.000 2.081 307 Y HA -0.231 3.666 4.550 -1.088 0.000 0.280 307 Y C 1.212 176.651 175.900 -0.768 0.000 1.163 307 Y CA 1.578 59.385 58.100 -0.489 0.000 1.135 307 Y CB -0.083 38.079 38.460 -0.497 0.000 0.970 307 Y HN 0.472 nan 8.280 nan 0.000 0.498 308 D N 0.335 120.643 120.400 -0.153 0.000 2.344 308 D HA -0.055 3.931 4.640 -1.089 0.000 0.253 308 D C 1.303 177.637 176.300 0.057 0.000 1.255 308 D CA 0.046 54.095 54.000 0.083 0.000 0.894 308 D CB 0.088 41.049 40.800 0.269 0.000 1.067 308 D HN 0.481 nan 8.370 nan 0.000 0.492 309 H N 2.955 122.095 119.070 0.116 0.000 2.457 309 H HA -0.123 3.780 4.556 -1.088 0.000 0.297 309 H C 0.766 176.170 175.328 0.127 0.000 1.092 309 H CA 0.709 56.813 56.048 0.093 0.000 1.309 309 H CB 0.106 29.902 29.762 0.055 0.000 1.382 309 H HN 0.450 nan 8.280 nan 0.000 0.535 310 Q N 0.936 120.624 119.800 -0.187 0.000 2.291 310 Q HA -0.061 3.626 4.340 -1.089 0.000 0.205 310 Q C 1.628 177.657 176.000 0.049 0.000 0.970 310 Q CA 0.774 56.565 55.803 -0.020 0.000 0.876 310 Q CB 0.062 28.793 28.738 -0.012 0.000 0.935 310 Q HN 0.752 nan 8.270 nan 0.000 0.455 311 E N 0.408 120.647 120.200 0.065 0.000 2.385 311 E HA 0.022 3.719 4.350 -1.089 0.000 0.194 311 E C 0.092 176.741 176.600 0.082 0.000 1.013 311 E CA -0.161 56.286 56.400 0.079 0.000 0.866 311 E CB 0.323 30.080 29.700 0.094 0.000 0.832 311 E HN 0.243 nan 8.360 nan 0.000 0.500 312 R N 1.200 121.756 120.500 0.093 0.000 2.643 312 R HA 0.155 3.842 4.340 -1.089 0.000 0.270 312 R C 0.195 176.538 176.300 0.071 0.000 1.061 312 R CA -0.232 55.918 56.100 0.083 0.000 1.107 312 R CB 0.516 30.883 30.300 0.112 0.000 0.999 312 R HN 0.022 nan 8.270 nan 0.000 0.460 313 L N 2.211 123.466 121.223 0.055 0.000 2.559 313 L HA -0.041 3.646 4.340 -1.089 0.000 0.282 313 L C 1.199 178.120 176.870 0.086 0.000 1.232 313 L CA 0.209 55.098 54.840 0.081 0.000 0.885 313 L CB -0.073 42.054 42.059 0.114 0.000 1.131 313 L HN 0.783 nan 8.230 nan 0.000 0.498 314 T N -0.084 114.518 114.554 0.081 0.000 2.813 314 T HA 0.287 3.984 4.350 -1.089 0.000 0.297 314 T C 1.205 175.969 174.700 0.106 0.000 1.036 314 T CA -0.251 61.899 62.100 0.084 0.000 1.044 314 T CB 1.431 70.312 68.868 0.022 0.000 0.993 314 T HN 0.653 nan 8.240 nan 0.000 0.535 315 A N 1.040 123.941 122.820 0.135 0.000 1.902 315 A HA 0.004 3.670 4.320 -1.089 0.000 0.217 315 A C 2.164 179.761 177.584 0.022 0.000 1.181 315 A CA 1.481 53.562 52.037 0.073 0.000 0.623 315 A CB -1.014 18.007 19.000 0.036 0.000 0.818 315 A HN 0.804 nan 8.150 nan 0.000 0.443 316 L N 0.120 121.368 121.223 0.041 0.000 1.994 316 L HA -0.175 3.512 4.340 -1.089 0.000 0.208 316 L C 2.281 179.173 176.870 0.037 0.000 1.071 316 L CA 2.483 57.335 54.840 0.020 0.000 0.745 316 L CB -0.712 41.367 42.059 0.032 0.000 0.892 316 L HN 0.537 nan 8.230 nan 0.000 0.431 317 E N -0.668 119.568 120.200 0.059 0.000 2.085 317 E HA -0.252 3.445 4.350 -1.089 0.000 0.194 317 E C 2.170 178.865 176.600 0.158 0.000 0.994 317 E CA 1.190 57.646 56.400 0.094 0.000 0.801 317 E CB -0.363 29.392 29.700 0.091 0.000 0.743 317 E HN 0.644 nan 8.360 nan 0.000 0.453 318 A N 1.051 123.981 122.820 0.183 0.000 1.908 318 A HA -0.203 3.464 4.320 -1.089 0.000 0.218 318 A C 2.132 179.864 177.584 0.246 0.000 1.181 318 A CA 1.469 53.697 52.037 0.317 0.000 0.627 318 A CB -0.478 18.741 19.000 0.365 0.000 0.818 318 A HN 0.169 nan 8.150 nan 0.000 0.445 319 M N -0.034 119.603 119.600 0.062 0.000 2.460 319 M HA -0.100 3.726 4.480 -1.089 0.000 0.263 319 M C 2.027 178.482 176.300 0.259 0.000 1.071 319 M CA 1.638 56.953 55.300 0.024 0.000 1.096 319 M CB -0.387 32.101 32.600 -0.187 0.000 1.408 319 M HN 0.689 nan 8.290 nan 0.000 0.463 320 T N -3.303 111.373 114.554 0.203 0.000 3.100 320 T HA -0.039 3.658 4.350 -1.089 0.000 0.253 320 T C 0.717 175.519 174.700 0.169 0.000 1.118 320 T CA -0.044 62.153 62.100 0.162 0.000 1.058 320 T CB -0.402 68.525 68.868 0.099 0.000 0.953 320 T HN 0.319 nan 8.240 nan 0.000 0.515 321 H N 3.055 122.228 119.070 0.172 0.000 2.815 321 H HA 0.128 4.033 4.556 -1.086 0.000 0.350 321 H C -1.450 173.864 175.328 -0.024 0.000 1.080 321 H CA -1.428 54.655 56.048 0.059 0.000 1.433 321 H CB 1.683 31.428 29.762 -0.029 0.000 1.432 321 H HN 0.037 nan 8.280 nan 0.000 0.592 322 P HA -0.209 nan 4.420 nan 0.000 0.219 322 P C 1.340 178.605 177.300 -0.059 0.000 1.146 322 P CA 1.108 64.104 63.100 -0.174 0.000 0.808 322 P CB -0.253 31.310 31.700 -0.227 0.000 0.779 323 Y N 0.645 120.896 120.300 -0.083 0.000 2.241 323 Y HA -0.188 3.706 4.550 -1.093 0.000 0.286 323 Y C 1.511 177.019 175.900 -0.654 0.000 1.166 323 Y CA 1.529 59.367 58.100 -0.436 0.000 1.203 323 Y CB -0.951 37.061 38.460 -0.746 0.000 0.977 323 Y HN -0.207 nan 8.280 nan 0.000 0.529 324 F N 0.564 120.372 119.950 -0.237 0.000 2.732 324 F HA 0.081 3.955 4.527 -1.088 0.000 0.303 324 F C 2.074 177.675 175.800 -0.332 0.000 1.110 324 F CA 0.310 58.072 58.000 -0.395 0.000 1.355 324 F CB -0.718 38.069 39.000 -0.355 0.000 1.081 324 F HN 0.203 nan 8.300 nan 0.000 0.565 325 Q N 0.602 120.329 119.800 -0.122 0.000 2.084 325 Q HA -0.260 3.426 4.340 -1.089 0.000 0.202 325 Q C 1.940 177.891 176.000 -0.081 0.000 0.978 325 Q CA 1.985 57.736 55.803 -0.086 0.000 0.844 325 Q CB -0.699 27.998 28.738 -0.069 0.000 0.898 325 Q HN 0.526 nan 8.270 nan 0.000 0.426 326 Q N 0.127 119.889 119.800 -0.063 0.000 2.119 326 Q HA -0.085 3.601 4.340 -1.089 0.000 0.201 326 Q C 2.010 178.048 176.000 0.063 0.000 0.972 326 Q CA 1.528 57.336 55.803 0.008 0.000 0.847 326 Q CB 0.116 28.887 28.738 0.054 0.000 0.903 326 Q HN 0.387 nan 8.270 nan 0.000 0.433 327 V N 0.925 120.844 119.914 0.009 0.000 2.261 327 V HA -0.301 3.166 4.120 -1.089 0.000 0.246 327 V C 2.258 178.237 176.094 -0.191 0.000 1.047 327 V CA 2.173 64.429 62.300 -0.074 0.000 1.015 327 V CB -0.625 30.967 31.823 -0.384 0.000 0.642 327 V HN 0.363 nan 8.190 nan 0.000 0.446 328 R N 0.343 120.654 120.500 -0.315 0.000 2.105 328 R HA -0.153 3.534 4.340 -1.089 0.000 0.239 328 R C 2.438 178.688 176.300 -0.084 0.000 1.135 328 R CA 1.479 57.452 56.100 -0.213 0.000 0.967 328 R CB -0.682 29.522 30.300 -0.160 0.000 0.861 328 R HN 0.552 nan 8.270 nan 0.000 0.442 329 A N 1.366 124.148 122.820 -0.064 0.000 1.902 329 A HA -0.121 3.546 4.320 -1.089 0.000 0.217 329 A C 2.368 179.935 177.584 -0.028 0.000 1.181 329 A CA 1.730 53.743 52.037 -0.039 0.000 0.623 329 A CB -0.558 18.418 19.000 -0.040 0.000 0.818 329 A HN 0.403 nan 8.150 nan 0.000 0.443 330 A N -0.302 122.509 122.820 -0.016 0.000 2.014 330 A HA -0.050 3.617 4.320 -1.089 0.000 0.218 330 A C 1.454 179.044 177.584 0.010 0.000 1.163 330 A CA 0.967 53.002 52.037 -0.005 0.000 0.652 330 A CB -0.338 18.673 19.000 0.019 0.000 0.808 330 A HN 0.584 nan 8.150 nan 0.000 0.449 331 E N 0.611 120.819 120.200 0.013 0.000 2.379 331 E HA 0.002 3.698 4.350 -1.089 0.000 0.209 331 E C -0.408 176.202 176.600 0.016 0.000 1.284 331 E CA -0.277 56.139 56.400 0.027 0.000 1.333 331 E CB -0.552 29.169 29.700 0.036 0.000 1.307 331 E HN 0.596 nan 8.360 nan 0.000 0.441 332 N N -0.299 118.404 118.700 0.005 0.000 2.362 332 N HA 0.082 4.169 4.740 -1.089 0.000 0.299 332 N C -0.464 175.046 175.510 -0.000 0.000 1.170 332 N CA -0.526 52.525 53.050 0.001 0.000 0.825 332 N CB 1.781 40.263 38.487 -0.008 0.000 1.299 332 N HN -0.105 nan 8.380 nan 0.000 0.502 333 S N 0.000 115.700 115.700 0.000 0.000 2.498 333 S HA 0.000 3.817 4.470 -1.089 0.000 0.327 333 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 333 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517