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 1pbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKTLPKDFI FGGATAAYQA EGATHTDGKG PVAWDKYLED NYWYTAEPAS DATA SEQUENCE DFYHKYPVDL ELAEEYGVNG IRISIAWSRI FPTGYGEVNE KGVEFYHKLF DATA SEQUENCE AECHKRHVEP FVTLHHFDTP EALHSNGDFL NRENIEHFID YAAFCFEEFP DATA SEQUENCE EVNYWTTFNE IGPIGDGQYL VGKFPPGIKY DLAKVFQSHH NMMVSHARAV DATA SEQUENCE KLYKDKGYKG EIGVVHALPT KYPYDPENPA DVRAAELEDI IHNKFILDAT DATA SEQUENCE YLGHYSDKTM EGVNHILAEN GGELDLRDED FQALDAAKDL NDFLGINYYM DATA SEQUENCE SDWMQAFDGE TEIIXXXXXX XXXXKYQIKG VGRRVAPDYV PRXXXXWIIY DATA SEQUENCE PEGLYDQIMR VKNDYPNYKK IYITENGLGY KDEFVDNTVY DDGRIDYVKQ DATA SEQUENCE HLEVLSDAIA DGANVKGYFI WSLMDVFSWS NGYEKRYGLF YVDFDTQERY DATA SEQUENCE PKKSAHWYKK LAETQVIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N 2.866 117.416 114.554 -0.007 0.000 2.780 2 T HA 0.386 4.736 4.350 -0.000 0.000 0.294 2 T C -0.110 174.581 174.700 -0.015 0.000 0.949 2 T CA -0.555 61.541 62.100 -0.007 0.000 1.074 2 T CB 1.070 69.934 68.868 -0.007 0.000 0.910 2 T HN 0.064 nan 8.240 nan 0.000 0.501 3 K N 3.044 123.434 120.400 -0.016 0.000 2.237 3 K HA 0.458 4.777 4.320 -0.000 0.000 0.270 3 K C 0.694 177.267 176.600 -0.045 0.000 1.015 3 K CA -0.395 55.875 56.287 -0.029 0.000 0.949 3 K CB 0.810 33.293 32.500 -0.028 0.000 0.976 3 K HN 0.833 nan 8.250 nan 0.000 0.472 4 T N -1.201 113.317 114.554 -0.059 0.000 2.901 4 T HA 0.705 5.054 4.350 -0.000 0.000 0.293 4 T C -0.161 174.465 174.700 -0.123 0.000 1.084 4 T CA -0.982 61.072 62.100 -0.078 0.000 1.008 4 T CB 1.127 69.963 68.868 -0.053 0.000 1.170 4 T HN 0.341 nan 8.240 nan 0.000 0.509 5 L N 1.404 122.534 121.223 -0.156 0.000 2.323 5 L HA 0.615 4.955 4.340 -0.000 0.000 0.265 5 L C -2.172 174.620 176.870 -0.129 0.000 1.012 5 L CA -2.772 51.894 54.840 -0.290 0.000 0.820 5 L CB 2.361 44.051 42.059 -0.616 0.000 1.334 5 L HN 0.550 nan 8.230 nan 0.000 0.427 6 P HA -0.020 nan 4.420 nan 0.000 0.267 6 P C -0.166 177.195 177.300 0.101 0.000 1.200 6 P CA -0.182 62.944 63.100 0.045 0.000 0.772 6 P CB 0.926 32.688 31.700 0.104 0.000 0.855 7 K N 1.574 122.028 120.400 0.089 0.000 2.211 7 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 7 K C 0.904 177.587 176.600 0.139 0.000 1.047 7 K CA 1.935 58.286 56.287 0.108 0.000 0.935 7 K CB -0.131 32.411 32.500 0.069 0.000 0.728 7 K HN 0.484 nan 8.250 nan 0.000 0.452 8 D N -0.941 119.535 120.400 0.127 0.000 2.339 8 D HA -0.078 4.562 4.640 -0.000 0.000 0.217 8 D C 0.281 176.638 176.300 0.096 0.000 1.050 8 D CA -0.379 53.688 54.000 0.113 0.000 0.856 8 D CB -0.424 40.431 40.800 0.092 0.000 0.922 8 D HN 0.019 nan 8.370 nan 0.000 0.518 9 F N 2.229 122.116 119.950 -0.105 0.000 2.629 9 F HA 0.058 4.585 4.527 -0.000 0.000 0.369 9 F C 0.761 176.291 175.800 -0.451 0.000 1.125 9 F CA -0.523 57.292 58.000 -0.308 0.000 1.330 9 F CB 0.429 39.118 39.000 -0.518 0.000 1.071 9 F HN -0.003 nan 8.300 nan 0.000 0.595 10 I N 3.401 123.511 120.570 -0.767 0.000 2.331 10 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 10 I C -1.386 174.264 176.117 -0.779 0.000 0.998 10 I CA -0.598 60.344 61.300 -0.596 0.000 1.267 10 I CB 0.894 38.578 38.000 -0.526 0.000 1.386 10 I HN 0.309 nan 8.210 nan 0.000 0.476 11 F N 5.509 125.367 119.950 -0.154 0.000 2.303 11 F HA 0.643 5.170 4.527 -0.001 0.000 0.368 11 F C 1.001 176.782 175.800 -0.031 0.000 1.105 11 F CA -0.321 57.660 58.000 -0.031 0.000 1.153 11 F CB 1.169 40.093 39.000 -0.127 0.000 1.362 11 F HN 0.679 nan 8.300 nan 0.000 0.511 12 G N 0.781 109.478 108.800 -0.171 0.000 2.705 12 G HA2 0.714 4.673 3.960 -0.000 0.000 0.299 12 G HA3 0.714 4.673 3.960 -0.000 0.000 0.299 12 G C -0.743 174.238 174.900 0.135 0.000 1.315 12 G CA -1.001 43.961 45.100 -0.231 0.000 1.045 12 G HN 0.766 nan 8.290 nan 0.000 0.517 13 G N -1.624 107.310 108.800 0.224 0.000 2.682 13 G HA2 0.752 4.711 3.960 -0.000 0.000 0.300 13 G HA3 0.752 4.711 3.960 -0.000 0.000 0.300 13 G C -0.853 174.151 174.900 0.174 0.000 1.391 13 G CA 0.197 45.389 45.100 0.154 0.000 0.990 13 G HN 1.098 nan 8.290 nan 0.000 0.501 14 A N 0.808 123.665 122.820 0.061 0.000 2.337 14 A HA 0.998 5.318 4.320 -0.000 0.000 0.331 14 A C 0.336 177.767 177.584 -0.256 0.000 1.137 14 A CA -0.051 51.999 52.037 0.022 0.000 0.807 14 A CB 1.726 20.878 19.000 0.253 0.000 1.250 14 A HN 1.788 nan 8.150 nan 0.000 0.468 15 T N -2.344 112.093 114.554 -0.196 0.000 2.816 15 T HA 0.850 5.200 4.350 -0.000 0.000 0.299 15 T C -0.621 173.976 174.700 -0.171 0.000 1.230 15 T CA -0.108 61.770 62.100 -0.371 0.000 1.007 15 T CB 1.525 70.070 68.868 -0.539 0.000 1.289 15 T HN 2.191 nan 8.240 nan 0.000 0.508 16 A N -0.014 122.671 122.820 -0.226 0.000 2.515 16 A HA 0.917 5.236 4.320 -0.000 0.000 0.298 16 A C 1.093 178.581 177.584 -0.160 0.000 1.059 16 A CA -0.392 51.431 52.037 -0.357 0.000 0.698 16 A CB 1.067 19.720 19.000 -0.578 0.000 1.289 16 A HN 1.617 nan 8.150 nan 0.000 0.404 17 A N 0.696 123.507 122.820 -0.015 0.000 1.842 17 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 17 A C 1.839 179.515 177.584 0.155 0.000 1.206 17 A CA 2.354 54.489 52.037 0.164 0.000 0.630 17 A CB -1.272 17.909 19.000 0.302 0.000 0.839 17 A HN 1.477 nan 8.150 nan 0.000 0.447 18 Y N 0.721 121.063 120.300 0.069 0.000 2.333 18 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 18 Y C 2.537 178.366 175.900 -0.117 0.000 1.144 18 Y CA 2.161 60.279 58.100 0.029 0.000 1.228 18 Y CB -0.220 38.335 38.460 0.158 0.000 0.985 18 Y HN 0.492 nan 8.280 nan 0.000 0.542 19 Q N -1.586 118.125 119.800 -0.147 0.000 2.269 19 Q HA 0.023 4.362 4.340 -0.000 0.000 0.201 19 Q C 2.134 178.025 176.000 -0.182 0.000 0.946 19 Q CA 0.972 56.632 55.803 -0.239 0.000 0.877 19 Q CB 0.059 28.620 28.738 -0.295 0.000 0.963 19 Q HN 0.517 nan 8.270 nan 0.000 0.472 20 A N 0.409 123.136 122.820 -0.155 0.000 1.984 20 A HA 0.013 4.333 4.320 -0.000 0.000 0.203 20 A C 1.661 179.270 177.584 0.041 0.000 1.292 20 A CA 0.118 52.085 52.037 -0.117 0.000 0.782 20 A CB 0.088 18.887 19.000 -0.334 0.000 0.924 20 A HN 0.133 nan 8.150 nan 0.000 0.475 21 E N -0.129 120.119 120.200 0.080 0.000 2.038 21 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 21 E C 1.385 177.991 176.600 0.009 0.000 1.000 21 E CA 0.739 57.233 56.400 0.156 0.000 0.803 21 E CB -0.275 29.521 29.700 0.160 0.000 0.750 21 E HN 0.731 nan 8.360 nan 0.000 0.448 22 G N 0.149 108.874 108.800 -0.125 0.000 2.553 22 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 22 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 22 G C 0.253 175.016 174.900 -0.229 0.000 1.277 22 G CA 0.046 45.051 45.100 -0.159 0.000 0.910 22 G HN 1.061 nan 8.290 nan 0.000 0.576 23 A N -2.518 120.169 122.820 -0.221 0.000 2.640 23 A HA -0.021 4.298 4.320 -0.000 0.000 0.300 23 A C 1.702 179.136 177.584 -0.251 0.000 1.499 23 A CA 2.294 54.125 52.037 -0.343 0.000 0.759 23 A CB -2.133 16.319 19.000 -0.913 0.000 1.048 23 A HN 2.365 nan 8.150 nan 0.000 0.450 24 T N -0.746 113.772 114.554 -0.061 0.000 2.915 24 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 24 T C 1.158 175.884 174.700 0.044 0.000 1.071 24 T CA 1.717 63.857 62.100 0.066 0.000 1.132 24 T CB -0.237 68.773 68.868 0.236 0.000 0.878 24 T HN 0.857 nan 8.240 nan 0.000 0.479 25 H N 0.680 119.707 119.070 -0.073 0.000 2.662 25 H HA 0.240 4.795 4.556 -0.000 0.000 0.268 25 H C 0.553 175.838 175.328 -0.071 0.000 1.152 25 H CA -0.223 55.796 56.048 -0.048 0.000 1.072 25 H CB 0.605 30.352 29.762 -0.024 0.000 1.660 25 H HN 0.330 nan 8.280 nan 0.000 0.584 26 T N -1.687 112.848 114.554 -0.033 0.000 2.950 26 T HA 0.165 4.515 4.350 -0.000 0.000 0.288 26 T C 0.027 174.660 174.700 -0.112 0.000 1.035 26 T CA -0.744 61.314 62.100 -0.069 0.000 1.028 26 T CB 2.126 70.939 68.868 -0.091 0.000 1.109 26 T HN 0.053 nan 8.240 nan 0.000 0.514 27 D N 0.534 120.912 120.400 -0.037 0.000 2.686 27 D HA -0.149 4.491 4.640 -0.000 0.000 0.235 27 D C 1.263 177.564 176.300 0.002 0.000 1.160 27 D CA 1.919 55.922 54.000 0.005 0.000 0.645 27 D CB -1.618 39.217 40.800 0.058 0.000 1.039 27 D HN 1.590 nan 8.370 nan 0.000 0.423 28 G N -0.142 108.656 108.800 -0.004 0.000 2.166 28 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.260 28 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.260 28 G C 0.416 175.308 174.900 -0.013 0.000 0.986 28 G CA 0.781 45.879 45.100 -0.003 0.000 0.683 28 G HN 0.636 nan 8.290 nan 0.000 0.527 29 K N 0.849 121.228 120.400 -0.035 0.000 2.451 29 K HA 0.417 4.737 4.320 -0.000 0.000 0.280 29 K C 1.138 177.710 176.600 -0.048 0.000 1.020 29 K CA 0.353 56.621 56.287 -0.031 0.000 1.008 29 K CB 0.042 32.503 32.500 -0.064 0.000 0.917 29 K HN 0.290 nan 8.250 nan 0.000 0.478 30 G N 4.519 113.301 108.800 -0.030 0.000 2.448 30 G HA2 0.305 4.264 3.960 -0.000 0.000 0.285 30 G HA3 0.305 4.264 3.960 -0.000 0.000 0.285 30 G C -2.461 172.394 174.900 -0.074 0.000 1.176 30 G CA -1.223 43.841 45.100 -0.061 0.000 0.852 30 G HN 0.514 nan 8.290 nan 0.000 0.530 31 P HA 0.296 nan 4.420 nan 0.000 0.274 31 P C -0.104 177.134 177.300 -0.104 0.000 1.231 31 P CA -0.157 62.880 63.100 -0.105 0.000 0.790 31 P CB 1.581 33.213 31.700 -0.113 0.000 0.951 32 V N -2.205 117.647 119.914 -0.104 0.000 3.046 32 V HA 0.692 4.812 4.120 -0.000 0.000 0.316 32 V C 1.514 177.458 176.094 -0.249 0.000 1.104 32 V CA -0.297 61.892 62.300 -0.185 0.000 1.006 32 V CB 0.711 32.422 31.823 -0.186 0.000 1.058 32 V HN 0.564 nan 8.190 nan 0.000 0.440 33 A N 0.206 122.734 122.820 -0.488 0.000 1.948 33 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 33 A C 1.484 178.825 177.584 -0.406 0.000 1.177 33 A CA 2.333 54.017 52.037 -0.588 0.000 0.636 33 A CB -1.163 17.158 19.000 -1.131 0.000 0.815 33 A HN 1.061 nan 8.150 nan 0.000 0.449 34 W N 0.516 121.680 121.300 -0.227 0.000 2.364 34 W HA -0.163 4.496 4.660 -0.000 0.000 0.281 34 W C 1.799 178.439 176.519 0.202 0.000 1.219 34 W CA 0.622 57.976 57.345 0.015 0.000 1.220 34 W CB -0.268 29.145 29.460 -0.079 0.000 1.127 34 W HN 0.336 nan 8.180 nan 0.000 0.556 35 D N 0.590 121.170 120.400 0.300 0.000 2.087 35 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 35 D C 1.819 178.264 176.300 0.241 0.000 0.993 35 D CA 1.654 55.830 54.000 0.294 0.000 0.828 35 D CB -0.562 40.337 40.800 0.165 0.000 0.968 35 D HN 0.205 nan 8.370 nan 0.000 0.448 36 K N -0.429 120.065 120.400 0.157 0.000 2.025 36 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 36 K C 2.264 178.966 176.600 0.169 0.000 1.049 36 K CA 0.692 57.053 56.287 0.123 0.000 0.933 36 K CB -0.395 32.144 32.500 0.066 0.000 0.714 36 K HN 0.116 nan 8.250 nan 0.000 0.438 37 Y N 2.051 122.402 120.300 0.085 0.000 2.040 37 Y HA -0.305 4.244 4.550 -0.000 0.000 0.275 37 Y C 1.837 177.900 175.900 0.272 0.000 1.171 37 Y CA 1.726 59.910 58.100 0.139 0.000 1.123 37 Y CB -0.435 38.095 38.460 0.116 0.000 0.963 37 Y HN -0.054 nan 8.280 nan 0.000 0.493 38 L N -0.065 121.404 121.223 0.411 0.000 2.093 38 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 38 L C 2.490 179.460 176.870 0.166 0.000 1.085 38 L CA 1.640 56.701 54.840 0.368 0.000 0.755 38 L CB -0.669 41.707 42.059 0.527 0.000 0.904 38 L HN 0.340 nan 8.230 nan 0.000 0.435 39 E N 1.265 121.547 120.200 0.137 0.000 2.007 39 E HA -0.284 4.066 4.350 -0.000 0.000 0.203 39 E C 1.106 177.664 176.600 -0.069 0.000 1.020 39 E CA 2.013 58.441 56.400 0.047 0.000 0.845 39 E CB -0.021 29.720 29.700 0.067 0.000 0.779 39 E HN 0.621 nan 8.360 nan 0.000 0.466 40 D N -0.996 119.351 120.400 -0.089 0.000 2.344 40 D HA -0.017 4.623 4.640 -0.000 0.000 0.242 40 D C 0.433 176.571 176.300 -0.269 0.000 1.159 40 D CA 0.246 54.148 54.000 -0.165 0.000 0.859 40 D CB -0.082 40.649 40.800 -0.114 0.000 0.925 40 D HN 0.157 nan 8.370 nan 0.000 0.510 41 N N -1.420 117.067 118.700 -0.355 0.000 2.129 41 N HA 0.058 4.798 4.740 -0.000 0.000 0.222 41 N C -0.869 174.089 175.510 -0.920 0.000 1.303 41 N CA -0.013 52.652 53.050 -0.642 0.000 0.897 41 N CB 1.014 38.983 38.487 -0.863 0.000 1.093 41 N HN 0.117 nan 8.380 nan 0.000 0.501 42 Y N -1.832 118.225 120.300 -0.405 0.000 2.655 42 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 42 Y C -0.381 175.261 175.900 -0.431 0.000 1.154 42 Y CA -0.988 56.815 58.100 -0.495 0.000 1.055 42 Y CB 0.648 38.568 38.460 -0.901 0.000 1.295 42 Y HN -0.119 nan 8.280 nan 0.000 0.465 43 W N 0.455 121.704 121.300 -0.085 0.000 3.256 43 W HA 0.131 4.791 4.660 -0.000 0.000 0.269 43 W C -0.629 175.965 176.519 0.125 0.000 1.310 43 W CA 0.036 57.400 57.345 0.032 0.000 1.673 43 W CB 0.378 29.899 29.460 0.101 0.000 1.115 43 W HN 0.421 nan 8.180 nan 0.000 0.686 44 Y N -1.479 119.069 120.300 0.414 0.000 2.605 44 Y HA 0.843 5.393 4.550 -0.000 0.000 0.343 44 Y C 0.027 176.100 175.900 0.288 0.000 1.036 44 Y CA -1.828 56.486 58.100 0.356 0.000 1.065 44 Y CB 0.705 39.432 38.460 0.445 0.000 1.288 44 Y HN -0.230 nan 8.280 nan 0.000 0.481 45 T N -2.708 112.115 114.554 0.449 0.000 2.654 45 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 45 T C 0.072 174.544 174.700 -0.381 0.000 1.062 45 T CA -0.565 61.626 62.100 0.153 0.000 1.041 45 T CB 1.179 70.106 68.868 0.097 0.000 1.417 45 T HN 1.142 nan 8.240 nan 0.000 0.510 46 A N -0.381 122.055 122.820 -0.641 0.000 2.327 46 A HA 0.501 4.821 4.320 -0.000 0.000 0.228 46 A C 0.403 177.643 177.584 -0.572 0.000 1.275 46 A CA 0.099 51.450 52.037 -1.143 0.000 0.875 46 A CB -0.813 17.330 19.000 -1.429 0.000 0.925 46 A HN 0.687 nan 8.150 nan 0.000 0.493 47 E N 0.561 120.596 120.200 -0.275 0.000 2.191 47 E HA 0.421 4.770 4.350 -0.000 0.000 0.263 47 E C -2.022 174.537 176.600 -0.067 0.000 0.881 47 E CA -1.864 54.454 56.400 -0.136 0.000 0.757 47 E CB 1.805 31.453 29.700 -0.087 0.000 1.147 47 E HN 0.089 nan 8.360 nan 0.000 0.414 48 P HA 0.182 nan 4.420 nan 0.000 0.255 48 P C 0.267 177.583 177.300 0.028 0.000 1.248 48 P CA 0.842 63.939 63.100 -0.005 0.000 0.807 48 P CB 0.374 32.095 31.700 0.034 0.000 1.150 49 A N 1.010 123.867 122.820 0.062 0.000 5.483 49 A HA -0.248 4.072 4.320 -0.000 0.000 0.309 49 A C 1.555 179.330 177.584 0.318 0.000 1.898 49 A CA 1.839 53.921 52.037 0.074 0.000 0.716 49 A CB -2.284 16.605 19.000 -0.184 0.000 1.309 49 A HN 0.233 nan 8.150 nan 0.000 0.380 50 S N 0.573 116.420 115.700 0.246 0.000 2.577 50 S HA 0.353 4.823 4.470 -0.000 0.000 0.219 50 S C 0.423 175.154 174.600 0.218 0.000 0.962 50 S CA 1.172 59.544 58.200 0.287 0.000 0.921 50 S CB 0.077 63.389 63.200 0.185 0.000 0.789 50 S HN 1.221 nan 8.310 nan 0.000 0.497 51 D N 0.279 120.794 120.400 0.191 0.000 2.701 51 D HA -0.225 4.415 4.640 -0.000 0.000 0.235 51 D C 0.250 176.706 176.300 0.260 0.000 1.155 51 D CA 0.158 54.279 54.000 0.202 0.000 0.649 51 D CB -1.687 39.235 40.800 0.203 0.000 1.050 51 D HN 0.366 nan 8.370 nan 0.000 0.425 52 F N 0.006 120.017 119.950 0.102 0.000 2.269 52 F HA -0.112 4.414 4.527 -0.000 0.000 0.301 52 F C 1.741 177.695 175.800 0.258 0.000 1.082 52 F CA 1.223 59.319 58.000 0.161 0.000 1.360 52 F CB -0.384 38.703 39.000 0.146 0.000 1.041 52 F HN 0.317 nan 8.300 nan 0.000 0.512 53 Y N 0.011 120.302 120.300 -0.014 0.000 2.256 53 Y HA -0.275 4.274 4.550 -0.000 0.000 0.288 53 Y C 2.036 177.781 175.900 -0.257 0.000 1.155 53 Y CA 2.529 60.367 58.100 -0.437 0.000 1.203 53 Y CB -0.510 37.478 38.460 -0.786 0.000 0.980 53 Y HN 0.280 nan 8.280 nan 0.000 0.530 54 H N -2.669 116.453 119.070 0.086 0.000 2.594 54 H HA 0.160 4.716 4.556 -0.000 0.000 0.274 54 H C 1.612 176.830 175.328 -0.183 0.000 0.982 54 H CA 0.220 56.238 56.048 -0.051 0.000 1.228 54 H CB 0.256 30.009 29.762 -0.015 0.000 1.447 54 H HN -0.137 nan 8.280 nan 0.000 0.485 55 K N 1.602 122.015 120.400 0.021 0.000 2.487 55 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 55 K C 1.294 177.768 176.600 -0.209 0.000 1.027 55 K CA 0.256 56.493 56.287 -0.084 0.000 1.054 55 K CB -0.279 32.237 32.500 0.026 0.000 0.824 55 K HN 0.558 nan 8.250 nan 0.000 0.510 56 Y N 0.623 120.691 120.300 -0.385 0.000 2.181 56 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 56 Y C -1.089 174.647 175.900 -0.272 0.000 1.179 56 Y CA 0.596 58.331 58.100 -0.609 0.000 1.179 56 Y CB -2.049 35.762 38.460 -1.083 0.000 0.973 56 Y HN 0.045 nan 8.280 nan 0.000 0.519 57 P HA -0.131 nan 4.420 nan 0.000 0.217 57 P C 1.859 179.041 177.300 -0.197 0.000 1.150 57 P CA 1.791 64.673 63.100 -0.363 0.000 0.832 57 P CB 0.023 31.448 31.700 -0.460 0.000 0.787 58 V N 0.383 120.176 119.914 -0.202 0.000 2.358 58 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 58 V C 1.930 177.938 176.094 -0.142 0.000 1.047 58 V CA 2.028 64.236 62.300 -0.152 0.000 1.035 58 V CB -1.187 30.547 31.823 -0.149 0.000 0.658 58 V HN 0.110 nan 8.190 nan 0.000 0.452 59 D N 0.239 120.583 120.400 -0.093 0.000 2.144 59 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 59 D C 2.098 178.378 176.300 -0.034 0.000 0.978 59 D CA 1.170 55.132 54.000 -0.063 0.000 0.833 59 D CB -0.076 40.824 40.800 0.167 0.000 0.961 59 D HN 0.352 nan 8.370 nan 0.000 0.470 60 L N 0.633 121.867 121.223 0.019 0.000 2.240 60 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 60 L C 2.423 179.305 176.870 0.021 0.000 1.106 60 L CA 0.626 55.496 54.840 0.050 0.000 0.793 60 L CB -0.117 41.985 42.059 0.072 0.000 0.927 60 L HN -0.036 nan 8.230 nan 0.000 0.446 61 E N 0.606 120.791 120.200 -0.024 0.000 2.046 61 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 61 E C 2.331 178.931 176.600 -0.001 0.000 0.982 61 E CA 1.055 57.445 56.400 -0.016 0.000 0.800 61 E CB 0.046 29.718 29.700 -0.047 0.000 0.756 61 E HN 0.437 nan 8.360 nan 0.000 0.449 62 L N 0.410 121.587 121.223 -0.076 0.000 2.093 62 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 62 L C 2.586 179.492 176.870 0.061 0.000 1.085 62 L CA 1.006 55.788 54.840 -0.096 0.000 0.755 62 L CB -0.368 41.326 42.059 -0.608 0.000 0.904 62 L HN 0.140 nan 8.230 nan 0.000 0.435 63 A N -0.142 122.689 122.820 0.017 0.000 1.858 63 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 63 A C 2.288 180.006 177.584 0.222 0.000 1.190 63 A CA 1.963 54.105 52.037 0.175 0.000 0.617 63 A CB -0.576 18.511 19.000 0.146 0.000 0.827 63 A HN 0.469 nan 8.150 nan 0.000 0.443 64 E N -0.454 119.839 120.200 0.156 0.000 2.077 64 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 64 E C 1.805 178.472 176.600 0.112 0.000 0.989 64 E CA 1.252 57.740 56.400 0.145 0.000 0.800 64 E CB -0.118 29.664 29.700 0.137 0.000 0.746 64 E HN 0.550 nan 8.360 nan 0.000 0.452 65 E N -0.341 119.915 120.200 0.092 0.000 2.204 65 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 65 E C 1.123 177.621 176.600 -0.170 0.000 0.990 65 E CA 0.977 57.355 56.400 -0.036 0.000 0.821 65 E CB -0.080 29.585 29.700 -0.059 0.000 0.750 65 E HN 0.497 nan 8.360 nan 0.000 0.477 66 Y N -0.589 119.793 120.300 0.136 0.000 2.524 66 Y HA 0.260 4.809 4.550 -0.000 0.000 0.266 66 Y C 1.497 177.473 175.900 0.126 0.000 1.180 66 Y CA 0.386 58.580 58.100 0.157 0.000 1.244 66 Y CB 0.906 39.544 38.460 0.297 0.000 1.125 66 Y HN 0.111 nan 8.280 nan 0.000 0.524 67 G N -0.128 108.771 108.800 0.165 0.000 2.157 67 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 67 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 67 G C -0.113 174.885 174.900 0.164 0.000 0.979 67 G CA 0.128 45.285 45.100 0.095 0.000 0.650 67 G HN 0.091 nan 8.290 nan 0.000 0.529 68 V N 2.119 122.195 119.914 0.270 0.000 2.470 68 V HA 0.328 4.448 4.120 -0.000 0.000 0.276 68 V C 1.163 177.387 176.094 0.215 0.000 1.040 68 V CA 0.453 62.933 62.300 0.300 0.000 1.008 68 V CB 1.246 33.270 31.823 0.335 0.000 0.990 68 V HN 0.593 nan 8.190 nan 0.000 0.477 69 N N 3.164 121.974 118.700 0.185 0.000 2.184 69 N HA 0.235 4.974 4.740 -0.000 0.000 0.206 69 N C 0.198 175.778 175.510 0.116 0.000 1.151 69 N CA 0.346 53.486 53.050 0.150 0.000 0.878 69 N CB 1.231 39.807 38.487 0.149 0.000 1.014 69 N HN 0.636 nan 8.380 nan 0.000 0.512 70 G N -0.058 108.786 108.800 0.072 0.000 2.706 70 G HA2 0.655 4.615 3.960 -0.000 0.000 0.297 70 G HA3 0.655 4.615 3.960 -0.000 0.000 0.297 70 G C -1.889 173.157 174.900 0.243 0.000 1.403 70 G CA -0.672 44.498 45.100 0.116 0.000 0.954 70 G HN 0.181 nan 8.290 nan 0.000 0.500 71 I N 0.752 121.532 120.570 0.350 0.000 2.607 71 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 71 I C -0.672 175.539 176.117 0.155 0.000 1.129 71 I CA -1.053 60.411 61.300 0.273 0.000 1.042 71 I CB 1.920 40.031 38.000 0.185 0.000 1.242 71 I HN 0.357 nan 8.210 nan 0.000 0.421 72 R N 7.515 128.017 120.500 0.003 0.000 2.254 72 R HA 0.626 4.966 4.340 -0.000 0.000 0.318 72 R C -1.050 175.223 176.300 -0.044 0.000 1.031 72 R CA -0.379 55.634 56.100 -0.145 0.000 0.905 72 R CB 1.325 31.440 30.300 -0.308 0.000 1.050 72 R HN 0.539 nan 8.270 nan 0.000 0.456 73 I N 0.829 121.394 120.570 -0.009 0.000 2.828 73 I HA 0.230 4.400 4.170 -0.000 0.000 0.302 73 I C -0.190 175.957 176.117 0.049 0.000 1.101 73 I CA -0.639 60.689 61.300 0.046 0.000 1.031 73 I CB 2.450 40.556 38.000 0.177 0.000 1.231 73 I HN 0.565 nan 8.210 nan 0.000 0.427 74 S N 5.540 121.286 115.700 0.077 0.000 2.521 74 S HA 0.656 5.126 4.470 -0.000 0.000 0.295 74 S C -0.816 173.861 174.600 0.128 0.000 1.098 74 S CA -0.729 57.534 58.200 0.106 0.000 0.999 74 S CB 1.318 64.570 63.200 0.086 0.000 1.034 74 S HN 0.450 nan 8.310 nan 0.000 0.483 75 I N 3.055 123.641 120.570 0.027 0.000 2.371 75 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 75 I C 0.783 177.006 176.117 0.175 0.000 1.028 75 I CA -0.512 60.627 61.300 -0.268 0.000 1.345 75 I CB 1.194 38.993 38.000 -0.336 0.000 1.407 75 I HN 0.901 nan 8.210 nan 0.000 0.501 76 A N 7.224 130.233 122.820 0.314 0.000 2.395 76 A HA -0.004 4.316 4.320 -0.000 0.000 0.286 76 A C 0.691 178.530 177.584 0.424 0.000 1.193 76 A CA -0.396 51.886 52.037 0.409 0.000 0.852 76 A CB -0.101 19.160 19.000 0.435 0.000 1.118 76 A HN 0.965 nan 8.150 nan 0.000 0.524 77 W N 3.285 124.662 121.300 0.128 0.000 2.325 77 W HA -0.236 4.424 4.660 -0.000 0.000 0.299 77 W C 1.891 178.404 176.519 -0.011 0.000 1.215 77 W CA 2.196 59.436 57.345 -0.175 0.000 1.244 77 W CB -0.670 28.585 29.460 -0.340 0.000 1.140 77 W HN 0.751 nan 8.180 nan 0.000 0.523 78 S N -0.612 115.220 115.700 0.219 0.000 2.561 78 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 78 S C 1.811 176.493 174.600 0.137 0.000 0.977 78 S CA 0.756 59.009 58.200 0.089 0.000 0.926 78 S CB -0.234 62.979 63.200 0.021 0.000 0.769 78 S HN 0.338 nan 8.310 nan 0.000 0.533 79 R N 0.065 120.707 120.500 0.237 0.000 2.156 79 R HA 0.281 4.620 4.340 -0.000 0.000 0.207 79 R C 1.608 178.035 176.300 0.213 0.000 1.040 79 R CA 0.579 56.823 56.100 0.240 0.000 1.013 79 R CB 0.003 30.540 30.300 0.395 0.000 0.931 79 R HN 0.340 nan 8.270 nan 0.000 0.465 80 I N -0.447 120.259 120.570 0.226 0.000 2.270 80 I HA -0.032 4.138 4.170 -0.000 0.000 0.239 80 I C 0.249 176.181 176.117 -0.309 0.000 1.080 80 I CA 1.161 62.459 61.300 -0.002 0.000 1.383 80 I CB -0.464 37.579 38.000 0.071 0.000 1.097 80 I HN -0.083 nan 8.210 nan 0.000 0.420 81 F N 1.787 121.809 119.950 0.121 0.000 2.311 81 F HA 0.366 4.893 4.527 -0.000 0.000 0.371 81 F C -1.647 174.136 175.800 -0.028 0.000 1.083 81 F CA -2.025 55.994 58.000 0.032 0.000 1.113 81 F CB 0.591 39.659 39.000 0.114 0.000 1.349 81 F HN -0.133 nan 8.300 nan 0.000 0.470 82 P HA -0.153 nan 4.420 nan 0.000 0.217 82 P C 1.269 178.525 177.300 -0.073 0.000 1.148 82 P CA 1.587 64.680 63.100 -0.011 0.000 0.828 82 P CB 0.103 31.788 31.700 -0.026 0.000 0.783 83 T N -6.503 107.993 114.554 -0.097 0.000 3.105 83 T HA 0.485 4.835 4.350 -0.000 0.000 0.253 83 T C 1.448 176.006 174.700 -0.238 0.000 1.047 83 T CA 0.319 62.304 62.100 -0.193 0.000 0.944 83 T CB 0.002 68.707 68.868 -0.271 0.000 1.016 83 T HN 0.226 nan 8.240 nan 0.000 0.544 84 G N 1.279 109.972 108.800 -0.178 0.000 2.345 84 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 84 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 84 G C -0.097 174.862 174.900 0.099 0.000 1.058 84 G CA 0.216 45.188 45.100 -0.214 0.000 0.632 84 G HN 1.031 nan 8.290 nan 0.000 0.508 85 Y N -2.975 117.187 120.300 -0.229 0.000 2.725 85 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 85 Y C 1.148 176.976 175.900 -0.120 0.000 1.242 85 Y CA -0.003 57.834 58.100 -0.439 0.000 1.059 85 Y CB 0.742 38.865 38.460 -0.561 0.000 1.306 85 Y HN 1.887 nan 8.280 nan 0.000 0.454 86 G N 1.056 109.841 108.800 -0.024 0.000 2.833 86 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.260 86 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.260 86 G C -0.417 174.611 174.900 0.213 0.000 1.412 86 G CA 0.237 45.367 45.100 0.050 0.000 0.986 86 G HN 1.061 nan 8.290 nan 0.000 0.556 87 E N 1.028 121.286 120.200 0.097 0.000 2.366 87 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 87 E C 0.412 177.020 176.600 0.013 0.000 1.015 87 E CA -0.020 56.416 56.400 0.061 0.000 0.906 87 E CB 0.930 30.629 29.700 -0.001 0.000 0.979 87 E HN 0.681 nan 8.360 nan 0.000 0.443 88 V N 5.251 125.101 119.914 -0.107 0.000 2.546 88 V HA 0.124 4.244 4.120 -0.000 0.000 0.284 88 V C 0.238 176.222 176.094 -0.183 0.000 1.050 88 V CA -0.602 61.467 62.300 -0.386 0.000 0.981 88 V CB 1.181 32.779 31.823 -0.374 0.000 0.990 88 V HN 0.707 nan 8.190 nan 0.000 0.474 89 N N 3.439 122.029 118.700 -0.183 0.000 2.558 89 N HA 0.156 4.896 4.740 -0.000 0.000 0.233 89 N C 0.963 176.487 175.510 0.022 0.000 1.038 89 N CA -0.143 52.880 53.050 -0.044 0.000 0.934 89 N CB 0.724 39.204 38.487 -0.012 0.000 1.175 89 N HN 0.657 nan 8.380 nan 0.000 0.512 90 E N 1.700 121.928 120.200 0.046 0.000 2.171 90 E HA -0.211 4.138 4.350 -0.000 0.000 0.197 90 E C 0.894 177.573 176.600 0.131 0.000 0.997 90 E CA 0.954 57.412 56.400 0.097 0.000 0.810 90 E CB 0.224 29.973 29.700 0.083 0.000 0.738 90 E HN 0.533 nan 8.360 nan 0.000 0.467 91 K N -0.079 120.390 120.400 0.115 0.000 2.148 91 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 91 K C 2.125 178.840 176.600 0.192 0.000 1.050 91 K CA 0.999 57.369 56.287 0.137 0.000 0.942 91 K CB -0.511 32.059 32.500 0.116 0.000 0.724 91 K HN 0.209 nan 8.250 nan 0.000 0.446 92 G N 0.865 109.786 108.800 0.201 0.000 2.402 92 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.216 92 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.216 92 G C 1.686 176.823 174.900 0.395 0.000 1.162 92 G CA 0.580 45.856 45.100 0.293 0.000 0.777 92 G HN 0.104 nan 8.290 nan 0.000 0.539 93 V N 0.651 120.781 119.914 0.359 0.000 2.343 93 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 93 V C 2.632 178.946 176.094 0.367 0.000 1.051 93 V CA 2.156 64.724 62.300 0.447 0.000 1.036 93 V CB -0.510 31.527 31.823 0.357 0.000 0.654 93 V HN 0.438 nan 8.190 nan 0.000 0.451 94 E N -0.511 119.858 120.200 0.283 0.000 2.058 94 E HA -0.257 4.092 4.350 -0.000 0.000 0.194 94 E C 2.037 178.707 176.600 0.117 0.000 0.997 94 E CA 1.714 58.253 56.400 0.231 0.000 0.801 94 E CB -0.275 29.520 29.700 0.159 0.000 0.746 94 E HN 0.570 nan 8.360 nan 0.000 0.450 95 F N 0.837 120.717 119.950 -0.117 0.000 2.043 95 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 95 F C 1.859 177.308 175.800 -0.584 0.000 1.118 95 F CA 1.693 59.444 58.000 -0.415 0.000 1.202 95 F CB -0.781 37.902 39.000 -0.528 0.000 0.965 95 F HN 0.059 nan 8.300 nan 0.000 0.482 96 Y N -0.273 119.622 120.300 -0.675 0.000 2.274 96 Y HA -0.216 4.333 4.550 -0.000 0.000 0.290 96 Y C 2.862 178.042 175.900 -1.201 0.000 1.145 96 Y CA 1.779 59.123 58.100 -1.259 0.000 1.203 96 Y CB -1.133 36.650 38.460 -1.130 0.000 0.984 96 Y HN 0.220 nan 8.280 nan 0.000 0.533 97 H N 0.181 119.126 119.070 -0.208 0.000 2.353 97 H HA -0.094 4.461 4.556 -0.000 0.000 0.300 97 H C 1.995 177.220 175.328 -0.172 0.000 1.090 97 H CA 1.385 57.429 56.048 -0.006 0.000 1.327 97 H CB 0.007 29.851 29.762 0.137 0.000 1.383 97 H HN 0.345 nan 8.280 nan 0.000 0.508 98 K N 0.039 120.338 120.400 -0.169 0.000 2.057 98 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 98 K C 2.181 178.555 176.600 -0.377 0.000 1.050 98 K CA 0.745 56.920 56.287 -0.186 0.000 0.935 98 K CB -0.121 32.298 32.500 -0.135 0.000 0.715 98 K HN 0.005 nan 8.250 nan 0.000 0.439 99 L N 0.526 121.219 121.223 -0.884 0.000 2.017 99 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 99 L C 1.837 178.489 176.870 -0.364 0.000 1.073 99 L CA 1.751 56.003 54.840 -0.979 0.000 0.745 99 L CB -0.485 40.728 42.059 -1.410 0.000 0.894 99 L HN 0.018 nan 8.230 nan 0.000 0.432 100 F N 0.103 119.908 119.950 -0.242 0.000 2.234 100 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 100 F C 2.568 178.343 175.800 -0.041 0.000 1.087 100 F CA 0.591 58.499 58.000 -0.152 0.000 1.340 100 F CB -1.821 37.144 39.000 -0.057 0.000 1.031 100 F HN 0.213 nan 8.300 nan 0.000 0.500 101 A N -0.192 122.732 122.820 0.173 0.000 1.930 101 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 101 A C 2.263 179.910 177.584 0.105 0.000 1.175 101 A CA 1.380 53.518 52.037 0.169 0.000 0.627 101 A CB -0.491 18.578 19.000 0.115 0.000 0.815 101 A HN 0.199 nan 8.150 nan 0.000 0.443 102 E N -0.298 119.942 120.200 0.066 0.000 2.072 102 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 102 E C 2.215 178.836 176.600 0.035 0.000 0.985 102 E CA 1.201 57.643 56.400 0.070 0.000 0.801 102 E CB -0.606 29.189 29.700 0.158 0.000 0.750 102 E HN 0.648 nan 8.360 nan 0.000 0.452 103 C N 0.522 119.826 119.300 0.007 0.000 2.436 103 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 103 C C 2.536 177.480 174.990 -0.077 0.000 1.241 103 C CA 0.520 59.512 59.018 -0.044 0.000 1.721 103 C CB -1.249 26.421 27.740 -0.116 0.000 2.043 103 C HN 0.487 nan 8.230 nan 0.000 0.472 104 H N 0.767 119.851 119.070 0.022 0.000 2.387 104 H HA -0.123 4.432 4.556 -0.000 0.000 0.299 104 H C 2.274 177.514 175.328 -0.146 0.000 1.090 104 H CA 1.677 57.710 56.048 -0.026 0.000 1.332 104 H CB -0.477 29.288 29.762 0.004 0.000 1.386 104 H HN 0.572 nan 8.280 nan 0.000 0.516 105 K N 0.835 121.228 120.400 -0.011 0.000 2.147 105 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 105 K C 1.640 178.064 176.600 -0.293 0.000 1.049 105 K CA 0.875 57.087 56.287 -0.126 0.000 0.936 105 K CB 0.273 32.754 32.500 -0.033 0.000 0.722 105 K HN 0.011 nan 8.250 nan 0.000 0.446 106 R N -0.031 120.369 120.500 -0.166 0.000 2.317 106 R HA 0.028 4.368 4.340 -0.000 0.000 0.208 106 R C -0.245 176.068 176.300 0.022 0.000 0.914 106 R CA 0.510 56.572 56.100 -0.063 0.000 1.060 106 R CB -0.511 29.810 30.300 0.034 0.000 1.015 106 R HN 0.465 nan 8.270 nan 0.000 0.498 107 H N -2.528 116.601 119.070 0.098 0.000 3.022 107 H HA -0.107 4.449 4.556 -0.000 0.000 0.258 107 H C -0.634 174.758 175.328 0.107 0.000 1.212 107 H CA 0.570 56.683 56.048 0.107 0.000 1.126 107 H CB -1.970 27.846 29.762 0.089 0.000 1.267 107 H HN -0.109 nan 8.280 nan 0.000 0.345 108 V N 1.329 121.329 119.914 0.144 0.000 2.304 108 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 108 V C 0.752 176.899 176.094 0.089 0.000 1.036 108 V CA -0.554 61.827 62.300 0.134 0.000 0.840 108 V CB 1.226 33.125 31.823 0.126 0.000 1.036 108 V HN 0.267 nan 8.190 nan 0.000 0.466 109 E N 8.675 128.960 120.200 0.141 0.000 2.415 109 E HA 0.113 4.463 4.350 -0.000 0.000 0.260 109 E C -2.270 174.408 176.600 0.129 0.000 1.016 109 E CA -1.269 55.206 56.400 0.126 0.000 0.924 109 E CB 0.682 30.517 29.700 0.224 0.000 0.961 109 E HN 0.417 nan 8.360 nan 0.000 0.459 110 P HA 0.117 nan 4.420 nan 0.000 0.287 110 P C -1.083 176.113 177.300 -0.173 0.000 1.281 110 P CA -0.202 62.835 63.100 -0.104 0.000 0.781 110 P CB 0.373 31.877 31.700 -0.326 0.000 0.903 111 F N 2.652 122.448 119.950 -0.256 0.000 2.332 111 F HA 0.232 4.759 4.527 -0.000 0.000 0.368 111 F C 0.322 175.943 175.800 -0.298 0.000 1.110 111 F CA -0.677 57.137 58.000 -0.310 0.000 1.087 111 F CB 1.392 40.096 39.000 -0.493 0.000 1.235 111 F HN 0.015 nan 8.300 nan 0.000 0.470 112 V N 3.051 122.805 119.914 -0.266 0.000 2.427 112 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 112 V C 0.107 176.222 176.094 0.035 0.000 1.034 112 V CA -0.570 61.589 62.300 -0.236 0.000 0.893 112 V CB 1.674 33.100 31.823 -0.661 0.000 0.982 112 V HN 0.678 nan 8.190 nan 0.000 0.452 113 T N 5.705 120.328 114.554 0.116 0.000 2.829 113 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 113 T C 1.051 175.912 174.700 0.267 0.000 0.990 113 T CA -0.371 61.864 62.100 0.226 0.000 1.028 113 T CB 1.556 70.571 68.868 0.245 0.000 0.951 113 T HN 0.430 nan 8.240 nan 0.000 0.460 114 L N 1.367 122.768 121.223 0.297 0.000 2.209 114 L HA 0.154 4.493 4.340 -0.000 0.000 0.207 114 L C 1.116 178.334 176.870 0.580 0.000 1.094 114 L CA 0.775 55.813 54.840 0.329 0.000 0.790 114 L CB 0.096 42.204 42.059 0.081 0.000 0.932 114 L HN 0.630 nan 8.230 nan 0.000 0.447 115 H N -0.413 118.896 119.070 0.398 0.000 2.744 115 H HA 0.223 4.779 4.556 -0.000 0.000 0.339 115 H C -1.323 174.315 175.328 0.517 0.000 1.004 115 H CA -0.446 55.910 56.048 0.514 0.000 1.257 115 H CB 1.200 31.252 29.762 0.484 0.000 1.552 115 H HN 0.026 nan 8.280 nan 0.000 0.522 116 H N 7.577 126.712 119.070 0.108 0.000 2.380 116 H HA 0.087 4.643 4.556 -0.000 0.000 0.231 116 H C -0.295 175.098 175.328 0.110 0.000 1.415 116 H CA -0.304 55.789 56.048 0.075 0.000 1.433 116 H CB -0.307 29.460 29.762 0.008 0.000 1.544 116 H HN 0.610 nan 8.280 nan 0.000 0.503 117 F N 1.236 121.137 119.950 -0.081 0.000 3.074 117 F HA -0.249 4.278 4.527 -0.000 0.000 0.289 117 F C 0.039 175.897 175.800 0.096 0.000 0.863 117 F CA 1.059 59.078 58.000 0.030 0.000 1.121 117 F CB -2.367 36.649 39.000 0.028 0.000 1.169 117 F HN 0.528 nan 8.300 nan 0.000 0.570 118 D N -1.377 119.071 120.400 0.080 0.000 2.879 118 D HA 0.243 4.883 4.640 -0.000 0.000 0.351 118 D C 0.027 176.418 176.300 0.151 0.000 1.239 118 D CA -0.246 53.840 54.000 0.143 0.000 0.771 118 D CB -0.162 40.770 40.800 0.221 0.000 1.176 118 D HN 0.016 nan 8.370 nan 0.000 0.496 119 T N 2.009 116.729 114.554 0.277 0.000 2.888 119 T HA 0.225 4.574 4.350 -0.000 0.000 0.301 119 T C -2.307 172.312 174.700 -0.136 0.000 1.001 119 T CA -0.582 61.651 62.100 0.222 0.000 1.147 119 T CB 0.824 69.922 68.868 0.384 0.000 0.931 119 T HN 0.097 nan 8.240 nan 0.000 0.541 120 P HA -0.009 nan 4.420 nan 0.000 0.264 120 P C 0.988 178.153 177.300 -0.226 0.000 1.183 120 P CA 0.043 62.930 63.100 -0.354 0.000 0.763 120 P CB 0.489 31.859 31.700 -0.550 0.000 0.807 121 E N 3.662 123.761 120.200 -0.169 0.000 2.097 121 E HA -0.313 4.037 4.350 -0.000 0.000 0.196 121 E C 1.744 178.298 176.600 -0.076 0.000 1.000 121 E CA 1.842 58.172 56.400 -0.117 0.000 0.804 121 E CB -0.282 29.348 29.700 -0.118 0.000 0.740 121 E HN 0.493 nan 8.360 nan 0.000 0.454 122 A N 1.128 123.886 122.820 -0.104 0.000 1.927 122 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 122 A C 2.262 179.808 177.584 -0.064 0.000 1.185 122 A CA 1.819 53.808 52.037 -0.079 0.000 0.639 122 A CB -0.683 18.258 19.000 -0.097 0.000 0.820 122 A HN 0.343 nan 8.150 nan 0.000 0.451 123 L N -2.323 118.834 121.223 -0.110 0.000 2.209 123 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 123 L C 2.625 179.439 176.870 -0.093 0.000 1.094 123 L CA 0.992 55.771 54.840 -0.103 0.000 0.790 123 L CB -0.729 41.215 42.059 -0.192 0.000 0.932 123 L HN 0.558 nan 8.230 nan 0.000 0.447 124 H N 0.662 119.637 119.070 -0.160 0.000 2.357 124 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 124 H C 2.201 177.468 175.328 -0.102 0.000 1.082 124 H CA 1.780 57.752 56.048 -0.126 0.000 1.342 124 H CB 0.414 30.082 29.762 -0.155 0.000 1.389 124 H HN 0.208 nan 8.280 nan 0.000 0.511 125 S N 0.714 116.428 115.700 0.024 0.000 2.400 125 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 125 S C 1.509 176.073 174.600 -0.061 0.000 1.025 125 S CA 1.067 59.261 58.200 -0.010 0.000 0.993 125 S CB -0.249 62.947 63.200 -0.006 0.000 0.808 125 S HN 0.396 nan 8.310 nan 0.000 0.478 126 N N 0.577 119.235 118.700 -0.069 0.000 2.623 126 N HA 0.251 4.991 4.740 -0.000 0.000 0.263 126 N C 0.819 176.272 175.510 -0.096 0.000 1.218 126 N CA 0.484 53.494 53.050 -0.066 0.000 0.949 126 N CB -0.443 38.020 38.487 -0.039 0.000 1.270 126 N HN 0.354 nan 8.380 nan 0.000 0.507 127 G N 0.334 109.058 108.800 -0.126 0.000 2.176 127 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.253 127 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.253 127 G C 0.376 175.186 174.900 -0.150 0.000 0.979 127 G CA 0.336 45.362 45.100 -0.124 0.000 0.641 127 G HN 0.652 nan 8.290 nan 0.000 0.530 128 D N -1.266 118.999 120.400 -0.225 0.000 3.321 128 D HA -0.246 4.393 4.640 -0.000 0.000 0.178 128 D C 0.890 177.079 176.300 -0.185 0.000 1.208 128 D CA 2.040 55.913 54.000 -0.211 0.000 1.074 128 D CB -1.321 39.351 40.800 -0.212 0.000 0.560 128 D HN 0.521 nan 8.370 nan 0.000 0.618 129 F N -0.006 119.940 119.950 -0.007 0.000 2.811 129 F HA 0.258 4.785 4.527 -0.000 0.000 0.301 129 F C 1.917 177.698 175.800 -0.031 0.000 1.151 129 F CA 0.043 58.038 58.000 -0.008 0.000 1.412 129 F CB -0.009 38.962 39.000 -0.048 0.000 1.113 129 F HN 0.153 nan 8.300 nan 0.000 0.579 130 L N -0.774 120.478 121.223 0.048 0.000 2.313 130 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 130 L C 1.037 177.885 176.870 -0.037 0.000 1.119 130 L CA 0.385 55.207 54.840 -0.029 0.000 0.809 130 L CB -0.322 41.662 42.059 -0.124 0.000 0.933 130 L HN 0.029 nan 8.230 nan 0.000 0.449 131 N N 0.877 119.543 118.700 -0.058 0.000 2.408 131 N HA 0.055 4.795 4.740 -0.000 0.000 0.257 131 N C 0.879 176.346 175.510 -0.071 0.000 1.064 131 N CA 0.084 53.091 53.050 -0.072 0.000 0.952 131 N CB 1.019 39.449 38.487 -0.095 0.000 1.093 131 N HN 0.059 nan 8.380 nan 0.000 0.490 132 R N 2.095 122.566 120.500 -0.048 0.000 2.193 132 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 132 R C 1.341 177.586 176.300 -0.091 0.000 1.110 132 R CA 0.881 56.959 56.100 -0.037 0.000 0.988 132 R CB 0.133 30.423 30.300 -0.017 0.000 0.871 132 R HN 0.709 nan 8.270 nan 0.000 0.458 133 E N 1.003 121.119 120.200 -0.141 0.000 2.110 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 133 E C 1.090 177.458 176.600 -0.387 0.000 0.988 133 E CA 0.968 57.214 56.400 -0.258 0.000 0.804 133 E CB 0.120 29.689 29.700 -0.219 0.000 0.745 133 E HN 0.267 nan 8.360 nan 0.000 0.458 134 N N 0.524 119.079 118.700 -0.242 0.000 2.512 134 N HA -0.062 4.677 4.740 -0.000 0.000 0.183 134 N C 1.666 177.109 175.510 -0.112 0.000 1.073 134 N CA 0.548 53.477 53.050 -0.202 0.000 0.911 134 N CB -0.014 38.285 38.487 -0.313 0.000 0.964 134 N HN 0.348 nan 8.380 nan 0.000 0.447 135 I N 0.927 121.478 120.570 -0.031 0.000 2.439 135 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 135 I C 1.747 177.973 176.117 0.181 0.000 1.139 135 I CA 0.857 62.278 61.300 0.201 0.000 1.438 135 I CB 0.032 38.129 38.000 0.161 0.000 1.085 135 I HN 0.023 nan 8.210 nan 0.000 0.427 136 E N 0.116 120.302 120.200 -0.023 0.000 2.046 136 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 136 E C 2.120 178.728 176.600 0.014 0.000 0.982 136 E CA 1.149 57.513 56.400 -0.060 0.000 0.800 136 E CB -0.558 29.015 29.700 -0.212 0.000 0.756 136 E HN 0.529 nan 8.360 nan 0.000 0.449 137 H N 0.064 119.164 119.070 0.050 0.000 2.387 137 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 137 H C 1.964 177.397 175.328 0.175 0.000 1.099 137 H CA 1.044 57.152 56.048 0.100 0.000 1.315 137 H CB -0.706 29.160 29.762 0.173 0.000 1.380 137 H HN 0.160 nan 8.280 nan 0.000 0.513 138 F N 1.291 121.384 119.950 0.239 0.000 2.102 138 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 138 F C 2.375 178.138 175.800 -0.061 0.000 1.105 138 F CA 1.010 58.989 58.000 -0.035 0.000 1.239 138 F CB -0.650 38.522 39.000 0.288 0.000 0.991 138 F HN -0.019 nan 8.300 nan 0.000 0.474 139 I N 0.320 120.872 120.570 -0.029 0.000 2.335 139 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 139 I C 1.868 177.855 176.117 -0.216 0.000 1.129 139 I CA 1.427 62.635 61.300 -0.153 0.000 1.402 139 I CB -0.587 37.438 38.000 0.041 0.000 1.069 139 I HN 0.127 nan 8.210 nan 0.000 0.424 140 D N -0.167 120.161 120.400 -0.120 0.000 2.149 140 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 140 D C 1.891 178.108 176.300 -0.139 0.000 0.972 140 D CA 1.131 55.078 54.000 -0.088 0.000 0.835 140 D CB -0.266 40.513 40.800 -0.034 0.000 0.966 140 D HN 0.368 nan 8.370 nan 0.000 0.476 141 Y N 1.870 121.913 120.300 -0.429 0.000 2.133 141 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 141 Y C 2.200 177.781 175.900 -0.531 0.000 1.134 141 Y CA 1.624 59.459 58.100 -0.441 0.000 1.133 141 Y CB -0.658 37.262 38.460 -0.900 0.000 0.987 141 Y HN -0.068 nan 8.280 nan 0.000 0.502 142 A N 1.149 123.257 122.820 -1.186 0.000 1.883 142 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 142 A C 2.505 179.123 177.584 -1.610 0.000 1.186 142 A CA 2.505 53.577 52.037 -1.609 0.000 0.624 142 A CB -1.666 16.484 19.000 -1.417 0.000 0.822 142 A HN 0.699 nan 8.150 nan 0.000 0.444 143 A N -1.265 121.081 122.820 -0.790 0.000 1.908 143 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 143 A C 2.085 179.537 177.584 -0.220 0.000 1.181 143 A CA 1.740 53.583 52.037 -0.324 0.000 0.627 143 A CB -0.755 18.214 19.000 -0.053 0.000 0.818 143 A HN 0.772 nan 8.150 nan 0.000 0.445 144 F N 0.489 120.277 119.950 -0.270 0.000 2.102 144 F HA -0.241 4.285 4.527 -0.000 0.000 0.298 144 F C 2.459 178.154 175.800 -0.174 0.000 1.105 144 F CA 1.885 59.832 58.000 -0.088 0.000 1.239 144 F CB -0.627 38.471 39.000 0.162 0.000 0.991 144 F HN 0.299 nan 8.300 nan 0.000 0.474 145 C N 0.425 119.614 119.300 -0.184 0.000 2.429 145 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 145 C C 2.649 177.510 174.990 -0.215 0.000 1.262 145 C CA 0.598 59.554 59.018 -0.103 0.000 1.733 145 C CB -1.738 25.813 27.740 -0.315 0.000 2.010 145 C HN 0.499 nan 8.230 nan 0.000 0.483 146 F N 1.152 120.754 119.950 -0.579 0.000 2.161 146 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 146 F C 2.513 177.929 175.800 -0.640 0.000 1.089 146 F CA 1.488 59.009 58.000 -0.798 0.000 1.282 146 F CB -1.079 37.401 39.000 -0.866 0.000 1.010 146 F HN 0.401 nan 8.300 nan 0.000 0.485 147 E N -0.038 120.024 120.200 -0.230 0.000 2.102 147 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 147 E C 2.007 178.467 176.600 -0.234 0.000 0.971 147 E CA 0.625 56.943 56.400 -0.138 0.000 0.821 147 E CB 0.023 29.684 29.700 -0.064 0.000 0.777 147 E HN 0.210 nan 8.360 nan 0.000 0.460 148 E N -0.320 119.576 120.200 -0.505 0.000 2.268 148 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 148 E C -0.335 175.908 176.600 -0.595 0.000 0.995 148 E CA 0.763 56.731 56.400 -0.720 0.000 0.836 148 E CB 0.006 28.905 29.700 -1.334 0.000 0.763 148 E HN 0.090 nan 8.360 nan 0.000 0.491 149 F N 0.629 120.655 119.950 0.126 0.000 2.449 149 F HA 0.321 4.847 4.527 -0.000 0.000 0.329 149 F C -1.736 174.233 175.800 0.281 0.000 1.245 149 F CA -2.258 55.925 58.000 0.306 0.000 1.193 149 F CB 1.661 40.912 39.000 0.419 0.000 1.425 149 F HN -0.026 nan 8.300 nan 0.000 0.544 150 P HA -0.096 nan 4.420 nan 0.000 0.233 150 P C 0.608 178.010 177.300 0.171 0.000 1.167 150 P CA 1.026 64.248 63.100 0.202 0.000 0.770 150 P CB 0.379 32.153 31.700 0.123 0.000 0.837 151 E N -0.024 120.311 120.200 0.225 0.000 2.150 151 E HA -0.037 4.312 4.350 -0.000 0.000 0.193 151 E C 0.748 177.383 176.600 0.059 0.000 0.985 151 E CA 0.423 56.919 56.400 0.160 0.000 0.814 151 E CB -0.792 29.112 29.700 0.340 0.000 0.752 151 E HN 0.091 nan 8.360 nan 0.000 0.466 152 V N 2.773 122.620 119.914 -0.112 0.000 2.508 152 V HA 0.006 4.125 4.120 -0.000 0.000 0.281 152 V C 0.894 176.766 176.094 -0.370 0.000 1.041 152 V CA 0.138 62.129 62.300 -0.516 0.000 1.016 152 V CB 0.994 32.056 31.823 -1.269 0.000 0.984 152 V HN 0.263 nan 8.190 nan 0.000 0.478 153 N N 2.758 121.202 118.700 -0.426 0.000 2.220 153 N HA 0.121 4.861 4.740 -0.000 0.000 0.195 153 N C -0.814 174.239 175.510 -0.761 0.000 1.123 153 N CA 0.362 53.136 53.050 -0.461 0.000 0.874 153 N CB 0.879 39.092 38.487 -0.457 0.000 0.995 153 N HN 0.645 nan 8.380 nan 0.000 0.498 154 Y N -0.385 119.573 120.300 -0.570 0.000 2.327 154 Y HA 0.311 4.861 4.550 -0.000 0.000 0.325 154 Y C -0.823 174.800 175.900 -0.462 0.000 0.999 154 Y CA -1.007 56.788 58.100 -0.508 0.000 1.195 154 Y CB 0.553 38.328 38.460 -1.143 0.000 1.132 154 Y HN -0.099 nan 8.280 nan 0.000 0.455 155 W N 1.228 122.550 121.300 0.037 0.000 2.647 155 W HA 0.769 5.429 4.660 -0.000 0.000 0.353 155 W C -0.393 176.201 176.519 0.125 0.000 1.080 155 W CA -0.648 56.694 57.345 -0.005 0.000 1.208 155 W CB 2.226 31.574 29.460 -0.186 0.000 1.396 155 W HN 0.188 nan 8.180 nan 0.000 0.573 156 T N 0.212 115.019 114.554 0.423 0.000 2.993 156 T HA 0.169 4.519 4.350 -0.000 0.000 0.312 156 T C 0.750 175.602 174.700 0.253 0.000 1.115 156 T CA -0.411 61.867 62.100 0.296 0.000 1.027 156 T CB 1.465 70.514 68.868 0.302 0.000 1.116 156 T HN 0.537 nan 8.240 nan 0.000 0.464 157 T N 1.076 115.750 114.554 0.200 0.000 2.684 157 T HA 0.277 4.627 4.350 -0.000 0.000 0.253 157 T C 0.445 175.066 174.700 -0.133 0.000 1.057 157 T CA 0.751 62.902 62.100 0.086 0.000 1.162 157 T CB -0.264 68.711 68.868 0.179 0.000 0.868 157 T HN 0.394 nan 8.240 nan 0.000 0.409 158 F N 1.412 121.480 119.950 0.197 0.000 2.575 158 F HA 0.654 5.180 4.527 -0.000 0.000 0.330 158 F C 0.006 175.906 175.800 0.166 0.000 1.056 158 F CA -1.521 56.586 58.000 0.179 0.000 0.964 158 F CB 1.467 40.473 39.000 0.010 0.000 1.258 158 F HN 0.140 nan 8.300 nan 0.000 0.484 159 N N 0.343 119.318 118.700 0.459 0.000 2.342 159 N HA 0.269 5.009 4.740 -0.000 0.000 0.293 159 N C -1.606 174.156 175.510 0.421 0.000 1.026 159 N CA -0.405 52.818 53.050 0.288 0.000 0.857 159 N CB 0.877 39.398 38.487 0.057 0.000 1.256 159 N HN 0.621 nan 8.380 nan 0.000 0.484 160 E N 2.445 122.825 120.200 0.301 0.000 2.452 160 E HA -0.246 4.104 4.350 -0.000 0.000 0.155 160 E C 0.414 177.061 176.600 0.079 0.000 1.746 160 E CA 0.152 56.699 56.400 0.245 0.000 0.636 160 E CB -0.912 29.008 29.700 0.367 0.000 1.069 160 E HN 0.641 nan 8.360 nan 0.000 0.335 161 I N 0.361 120.941 120.570 0.016 0.000 2.286 161 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 161 I C 2.564 178.569 176.117 -0.187 0.000 1.104 161 I CA 1.388 62.591 61.300 -0.161 0.000 1.397 161 I CB -0.329 37.519 38.000 -0.254 0.000 1.072 161 I HN 0.545 nan 8.210 nan 0.000 0.417 162 G N 1.909 110.579 108.800 -0.216 0.000 2.480 162 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 162 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 162 G C -0.617 174.269 174.900 -0.023 0.000 1.200 162 G CA 0.771 45.752 45.100 -0.198 0.000 0.782 162 G HN 0.278 nan 8.290 nan 0.000 0.554 163 P HA -0.024 nan 4.420 nan 0.000 0.219 163 P C 1.793 178.965 177.300 -0.212 0.000 1.146 163 P CA 0.677 63.707 63.100 -0.117 0.000 0.808 163 P CB -0.008 31.632 31.700 -0.100 0.000 0.779 164 I N -1.190 119.210 120.570 -0.284 0.000 2.193 164 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 164 I C 2.513 178.537 176.117 -0.155 0.000 1.084 164 I CA 1.707 62.833 61.300 -0.290 0.000 1.365 164 I CB -1.233 36.609 38.000 -0.262 0.000 1.064 164 I HN -0.002 nan 8.210 nan 0.000 0.410 165 G N 0.383 109.184 108.800 0.001 0.000 2.440 165 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 165 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 165 G C 1.253 176.132 174.900 -0.036 0.000 1.154 165 G CA 1.414 46.558 45.100 0.073 0.000 0.767 165 G HN 0.405 nan 8.290 nan 0.000 0.552 166 D N 0.122 120.509 120.400 -0.021 0.000 2.097 166 D HA -0.002 4.638 4.640 -0.000 0.000 0.195 166 D C 2.601 178.799 176.300 -0.169 0.000 0.989 166 D CA 1.695 55.675 54.000 -0.033 0.000 0.827 166 D CB -0.605 40.233 40.800 0.062 0.000 0.966 166 D HN 0.199 nan 8.370 nan 0.000 0.456 167 G N -0.633 108.001 108.800 -0.277 0.000 2.402 167 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 167 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 167 G C 1.604 176.249 174.900 -0.426 0.000 1.162 167 G CA 0.549 45.351 45.100 -0.496 0.000 0.777 167 G HN 0.322 nan 8.290 nan 0.000 0.539 168 Q N -1.132 118.397 119.800 -0.452 0.000 2.137 168 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 168 Q C 1.758 177.280 176.000 -0.796 0.000 0.960 168 Q CA 1.008 56.388 55.803 -0.705 0.000 0.847 168 Q CB 0.066 28.150 28.738 -1.090 0.000 0.915 168 Q HN 0.687 nan 8.270 nan 0.000 0.448 169 Y N -1.881 118.329 120.300 -0.150 0.000 2.467 169 Y HA 0.103 4.653 4.550 -0.000 0.000 0.259 169 Y C 1.363 177.171 175.900 -0.152 0.000 1.084 169 Y CA -0.230 57.775 58.100 -0.157 0.000 1.275 169 Y CB 0.254 38.611 38.460 -0.172 0.000 1.208 169 Y HN 0.013 nan 8.280 nan 0.000 0.511 170 L N -0.979 120.222 121.223 -0.036 0.000 2.347 170 L HA 0.187 4.527 4.340 -0.000 0.000 0.196 170 L C 1.699 178.561 176.870 -0.014 0.000 1.072 170 L CA 1.214 56.053 54.840 -0.002 0.000 0.817 170 L CB -0.496 41.572 42.059 0.016 0.000 1.029 170 L HN -0.062 nan 8.230 nan 0.000 0.478 171 V N 0.191 120.068 119.914 -0.063 0.000 3.052 171 V HA 0.291 4.411 4.120 -0.000 0.000 0.254 171 V C 1.685 177.673 176.094 -0.177 0.000 1.100 171 V CA 0.780 63.035 62.300 -0.075 0.000 1.112 171 V CB -0.850 30.928 31.823 -0.074 0.000 0.738 171 V HN 0.666 nan 8.190 nan 0.000 0.469 172 G N 1.706 110.375 108.800 -0.218 0.000 2.203 172 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.263 172 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.263 172 G C 0.919 175.715 174.900 -0.172 0.000 1.012 172 G CA 1.022 45.993 45.100 -0.214 0.000 0.749 172 G HN 0.653 nan 8.290 nan 0.000 0.512 173 K N -1.509 118.745 120.400 -0.244 0.000 2.116 173 K HA 0.279 4.599 4.320 -0.000 0.000 0.203 173 K C 0.608 177.217 176.600 0.015 0.000 1.052 173 K CA 0.521 56.719 56.287 -0.150 0.000 0.952 173 K CB 0.204 32.531 32.500 -0.288 0.000 0.729 173 K HN 0.225 nan 8.250 nan 0.000 0.446 174 F N 2.223 122.035 119.950 -0.231 0.000 2.425 174 F HA 0.433 4.959 4.527 -0.000 0.000 0.331 174 F C -2.303 173.167 175.800 -0.549 0.000 1.085 174 F CA -3.824 53.882 58.000 -0.490 0.000 1.028 174 F CB 0.578 39.317 39.000 -0.436 0.000 1.177 174 F HN -0.213 nan 8.300 nan 0.000 0.487 175 P HA 0.019 nan 4.420 nan 0.000 0.266 175 P C -1.871 175.308 177.300 -0.202 0.000 1.193 175 P CA -0.718 62.170 63.100 -0.354 0.000 0.770 175 P CB 0.104 31.511 31.700 -0.489 0.000 0.836 176 P HA -0.098 nan 4.420 nan 0.000 0.239 176 P C 0.795 178.036 177.300 -0.099 0.000 1.184 176 P CA 1.173 64.220 63.100 -0.088 0.000 0.760 176 P CB -0.382 31.288 31.700 -0.049 0.000 0.884 177 G N 0.406 109.115 108.800 -0.152 0.000 2.179 177 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 177 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 177 G C 0.151 174.979 174.900 -0.119 0.000 1.010 177 G CA -0.240 44.788 45.100 -0.119 0.000 0.736 177 G HN 0.347 nan 8.290 nan 0.000 0.513 178 I N -0.068 120.435 120.570 -0.112 0.000 2.634 178 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 178 I C 0.838 176.869 176.117 -0.143 0.000 1.124 178 I CA 0.306 61.563 61.300 -0.071 0.000 1.417 178 I CB 0.953 38.994 38.000 0.069 0.000 1.396 178 I HN -0.000 nan 8.210 nan 0.000 0.571 179 K N 4.515 124.780 120.400 -0.225 0.000 2.259 179 K HA 0.331 4.650 4.320 -0.000 0.000 0.249 179 K C -0.821 175.574 176.600 -0.341 0.000 0.942 179 K CA -0.662 55.353 56.287 -0.454 0.000 0.816 179 K CB 1.326 33.329 32.500 -0.828 0.000 1.155 179 K HN 0.408 nan 8.250 nan 0.000 0.428 180 Y N -1.271 118.995 120.300 -0.057 0.000 4.236 180 Y HA -0.305 4.245 4.550 -0.000 0.000 0.220 180 Y C -0.014 175.841 175.900 -0.076 0.000 1.115 180 Y CA 0.451 58.505 58.100 -0.077 0.000 1.811 180 Y CB -2.196 36.217 38.460 -0.078 0.000 1.581 180 Y HN 0.625 nan 8.280 nan 0.000 0.643 181 D N 0.931 121.357 120.400 0.044 0.000 2.468 181 D HA 0.311 4.951 4.640 -0.000 0.000 0.218 181 D C 1.001 177.259 176.300 -0.070 0.000 1.155 181 D CA -0.105 53.886 54.000 -0.015 0.000 0.924 181 D CB 0.139 40.917 40.800 -0.036 0.000 1.029 181 D HN 0.337 nan 8.370 nan 0.000 0.515 182 L N 2.403 123.584 121.223 -0.070 0.000 2.201 182 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 182 L C 2.449 179.275 176.870 -0.073 0.000 1.105 182 L CA 0.889 55.661 54.840 -0.113 0.000 0.775 182 L CB -0.073 41.959 42.059 -0.045 0.000 0.913 182 L HN 0.358 nan 8.230 nan 0.000 0.440 183 A N -0.042 122.735 122.820 -0.072 0.000 1.930 183 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 183 A C 2.326 179.804 177.584 -0.176 0.000 1.175 183 A CA 1.358 53.347 52.037 -0.081 0.000 0.627 183 A CB -0.240 18.702 19.000 -0.098 0.000 0.815 183 A HN 0.296 nan 8.150 nan 0.000 0.443 184 K N -0.326 119.910 120.400 -0.272 0.000 2.217 184 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 184 K C 1.847 178.136 176.600 -0.519 0.000 1.051 184 K CA 1.094 57.080 56.287 -0.500 0.000 0.952 184 K CB -0.247 31.806 32.500 -0.744 0.000 0.736 184 K HN 0.322 nan 8.250 nan 0.000 0.453 185 V N 0.897 120.564 119.914 -0.412 0.000 2.237 185 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 185 V C 1.974 177.514 176.094 -0.925 0.000 1.046 185 V CA 1.806 63.749 62.300 -0.595 0.000 1.007 185 V CB -0.511 30.866 31.823 -0.744 0.000 0.638 185 V HN 0.133 nan 8.190 nan 0.000 0.445 186 F N 0.003 119.540 119.950 -0.689 0.000 2.171 186 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 186 F C 2.553 178.148 175.800 -0.341 0.000 1.090 186 F CA 1.757 59.312 58.000 -0.742 0.000 1.293 186 F CB -0.669 37.840 39.000 -0.818 0.000 1.013 186 F HN 0.145 nan 8.300 nan 0.000 0.486 187 Q N -0.063 119.679 119.800 -0.097 0.000 2.079 187 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 187 Q C 2.489 178.514 176.000 0.042 0.000 0.974 187 Q CA 1.953 57.747 55.803 -0.015 0.000 0.840 187 Q CB -0.572 28.102 28.738 -0.105 0.000 0.898 187 Q HN 0.216 nan 8.270 nan 0.000 0.430 188 S N -1.026 114.628 115.700 -0.077 0.000 2.356 188 S HA -0.196 4.273 4.470 -0.000 0.000 0.223 188 S C 1.658 176.330 174.600 0.121 0.000 1.032 188 S CA 1.271 59.484 58.200 0.021 0.000 1.005 188 S CB -0.381 62.864 63.200 0.073 0.000 0.867 188 S HN 0.577 nan 8.310 nan 0.000 0.449 189 H N -0.070 119.020 119.070 0.033 0.000 2.319 189 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 189 H C 2.041 177.486 175.328 0.195 0.000 1.097 189 H CA 1.975 58.081 56.048 0.096 0.000 1.285 189 H CB -1.174 28.732 29.762 0.240 0.000 1.368 189 H HN 0.666 nan 8.280 nan 0.000 0.495 190 H N 0.731 120.030 119.070 0.381 0.000 2.270 190 H HA -0.096 4.459 4.556 -0.000 0.000 0.299 190 H C 1.932 177.313 175.328 0.089 0.000 1.077 190 H CA 1.831 58.044 56.048 0.275 0.000 1.294 190 H CB -0.016 29.926 29.762 0.300 0.000 1.371 190 H HN 0.144 nan 8.280 nan 0.000 0.491 191 N N 0.121 118.885 118.700 0.106 0.000 2.094 191 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 191 N C 1.955 177.422 175.510 -0.072 0.000 1.023 191 N CA 1.818 54.880 53.050 0.020 0.000 0.857 191 N CB -0.303 38.266 38.487 0.137 0.000 1.013 191 N HN 0.493 nan 8.380 nan 0.000 0.426 192 M N -0.729 118.741 119.600 -0.217 0.000 2.175 192 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 192 M C 1.481 177.534 176.300 -0.412 0.000 1.063 192 M CA 0.977 55.894 55.300 -0.638 0.000 1.119 192 M CB -0.105 31.881 32.600 -1.023 0.000 1.377 192 M HN 0.066 nan 8.290 nan 0.000 0.415 193 M N -0.320 119.146 119.600 -0.223 0.000 2.319 193 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 193 M C 2.099 178.361 176.300 -0.063 0.000 1.068 193 M CA 1.129 56.369 55.300 -0.101 0.000 1.118 193 M CB -0.863 31.681 32.600 -0.093 0.000 1.395 193 M HN 0.105 nan 8.290 nan 0.000 0.435 194 V N -0.574 119.242 119.914 -0.163 0.000 2.453 194 V HA -0.192 3.927 4.120 -0.000 0.000 0.247 194 V C 2.334 178.438 176.094 0.018 0.000 1.048 194 V CA 1.577 63.792 62.300 -0.142 0.000 1.049 194 V CB -0.664 31.020 31.823 -0.233 0.000 0.672 194 V HN 0.408 nan 8.190 nan 0.000 0.457 195 S N -0.720 115.033 115.700 0.089 0.000 2.368 195 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 195 S C 1.940 176.742 174.600 0.337 0.000 1.030 195 S CA 2.039 60.398 58.200 0.265 0.000 0.999 195 S CB -0.456 62.906 63.200 0.270 0.000 0.844 195 S HN 0.834 nan 8.310 nan 0.000 0.459 196 H N 1.914 121.131 119.070 0.244 0.000 2.293 196 H HA 0.024 4.580 4.556 -0.000 0.000 0.300 196 H C 2.094 177.494 175.328 0.120 0.000 1.082 196 H CA 1.803 57.993 56.048 0.237 0.000 1.308 196 H CB -0.667 29.201 29.762 0.177 0.000 1.375 196 H HN 0.290 nan 8.280 nan 0.000 0.495 197 A N 0.761 123.548 122.820 -0.054 0.000 1.933 197 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 197 A C 2.447 179.982 177.584 -0.082 0.000 1.175 197 A CA 1.660 53.624 52.037 -0.121 0.000 0.628 197 A CB -0.450 18.526 19.000 -0.041 0.000 0.814 197 A HN 0.521 nan 8.150 nan 0.000 0.444 198 R N -0.812 119.686 120.500 -0.004 0.000 2.115 198 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 198 R C 2.413 178.741 176.300 0.046 0.000 1.100 198 R CA 1.001 57.117 56.100 0.028 0.000 0.980 198 R CB -0.313 30.025 30.300 0.063 0.000 0.875 198 R HN 0.507 nan 8.270 nan 0.000 0.445 199 A N 0.530 123.393 122.820 0.072 0.000 1.929 199 A HA -0.048 4.271 4.320 -0.000 0.000 0.216 199 A C 2.268 179.889 177.584 0.061 0.000 1.176 199 A CA 0.858 52.968 52.037 0.121 0.000 0.628 199 A CB -0.320 18.786 19.000 0.175 0.000 0.816 199 A HN 0.079 nan 8.150 nan 0.000 0.444 200 V N 0.333 120.172 119.914 -0.125 0.000 2.343 200 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 200 V C 2.548 178.608 176.094 -0.056 0.000 1.051 200 V CA 2.395 64.587 62.300 -0.180 0.000 1.036 200 V CB -0.570 31.042 31.823 -0.351 0.000 0.654 200 V HN 0.645 nan 8.190 nan 0.000 0.451 201 K N -0.163 120.209 120.400 -0.047 0.000 2.026 201 K HA -0.179 4.140 4.320 -0.000 0.000 0.208 201 K C 2.262 178.866 176.600 0.007 0.000 1.048 201 K CA 1.721 57.997 56.287 -0.017 0.000 0.929 201 K CB -0.262 32.226 32.500 -0.020 0.000 0.713 201 K HN 0.429 nan 8.250 nan 0.000 0.439 202 L N 0.460 121.707 121.223 0.040 0.000 2.043 202 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 202 L C 2.363 179.272 176.870 0.065 0.000 1.075 202 L CA 1.651 56.532 54.840 0.067 0.000 0.752 202 L CB -0.468 41.668 42.059 0.128 0.000 0.891 202 L HN 0.286 nan 8.230 nan 0.000 0.432 203 Y N 0.726 120.962 120.300 -0.107 0.000 2.128 203 Y HA -0.288 4.261 4.550 -0.000 0.000 0.284 203 Y C 2.457 178.270 175.900 -0.145 0.000 1.154 203 Y CA 1.873 59.818 58.100 -0.258 0.000 1.149 203 Y CB -0.043 38.003 38.460 -0.690 0.000 0.976 203 Y HN 0.087 nan 8.280 nan 0.000 0.505 204 K N 0.074 120.458 120.400 -0.027 0.000 2.097 204 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 204 K C 1.626 178.132 176.600 -0.156 0.000 1.050 204 K CA 1.409 57.642 56.287 -0.090 0.000 0.938 204 K CB -0.509 31.986 32.500 -0.009 0.000 0.718 204 K HN 0.409 nan 8.250 nan 0.000 0.442 205 D N 0.929 121.254 120.400 -0.125 0.000 2.117 205 D HA -0.093 4.546 4.640 -0.000 0.000 0.198 205 D C 1.596 177.771 176.300 -0.208 0.000 0.982 205 D CA 0.911 54.833 54.000 -0.129 0.000 0.828 205 D CB 0.112 40.864 40.800 -0.079 0.000 0.967 205 D HN 0.009 nan 8.370 nan 0.000 0.464 206 K N -0.142 120.076 120.400 -0.302 0.000 2.504 206 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 206 K C 1.065 177.270 176.600 -0.658 0.000 1.036 206 K CA 0.670 56.664 56.287 -0.488 0.000 0.984 206 K CB 0.144 32.258 32.500 -0.642 0.000 0.788 206 K HN 0.229 nan 8.250 nan 0.000 0.488 207 G N 1.524 110.003 108.800 -0.535 0.000 2.160 207 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 207 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 207 G C -0.299 174.308 174.900 -0.488 0.000 1.022 207 G CA -0.094 44.745 45.100 -0.435 0.000 0.741 207 G HN 0.172 nan 8.290 nan 0.000 0.508 208 Y N -0.242 119.726 120.300 -0.554 0.000 2.480 208 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 208 Y C 1.669 177.335 175.900 -0.391 0.000 1.220 208 Y CA -0.235 57.502 58.100 -0.604 0.000 1.430 208 Y CB 0.677 38.429 38.460 -1.180 0.000 1.311 208 Y HN -0.030 nan 8.280 nan 0.000 0.575 209 K N 1.601 121.999 120.400 -0.003 0.000 2.404 209 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 209 K C 0.888 177.528 176.600 0.066 0.000 1.023 209 K CA 0.300 56.596 56.287 0.015 0.000 1.094 209 K CB -0.137 32.366 32.500 0.005 0.000 0.841 209 K HN 0.854 nan 8.250 nan 0.000 0.523 210 G N 0.642 109.557 108.800 0.193 0.000 2.531 210 G HA2 0.239 4.199 3.960 -0.000 0.000 0.253 210 G HA3 0.239 4.199 3.960 -0.000 0.000 0.253 210 G C -0.762 174.248 174.900 0.183 0.000 1.439 210 G CA -0.399 44.786 45.100 0.142 0.000 1.056 210 G HN 0.051 nan 8.290 nan 0.000 0.555 211 E N -0.980 119.255 120.200 0.058 0.000 2.222 211 E HA 0.508 4.857 4.350 -0.000 0.000 0.267 211 E C -1.285 175.411 176.600 0.159 0.000 0.884 211 E CA -0.438 56.064 56.400 0.170 0.000 0.764 211 E CB 2.853 32.733 29.700 0.299 0.000 1.169 211 E HN 0.325 nan 8.360 nan 0.000 0.413 212 I N 1.388 121.934 120.570 -0.040 0.000 2.608 212 I HA 0.720 4.890 4.170 -0.000 0.000 0.295 212 I C -0.446 175.408 176.117 -0.439 0.000 1.049 212 I CA -0.250 60.905 61.300 -0.241 0.000 1.063 212 I CB 1.606 39.239 38.000 -0.612 0.000 1.248 212 I HN 0.661 nan 8.210 nan 0.000 0.424 213 G N 4.942 113.380 108.800 -0.604 0.000 2.815 213 G HA2 0.605 4.565 3.960 -0.000 0.000 0.305 213 G HA3 0.605 4.565 3.960 -0.000 0.000 0.305 213 G C -2.048 172.712 174.900 -0.234 0.000 1.277 213 G CA -0.421 44.228 45.100 -0.752 0.000 0.795 213 G HN 0.601 nan 8.290 nan 0.000 0.528 214 V N -0.762 118.993 119.914 -0.266 0.000 2.971 214 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 214 V C -1.148 174.787 176.094 -0.264 0.000 1.130 214 V CA -0.660 61.472 62.300 -0.279 0.000 0.964 214 V CB 2.088 33.466 31.823 -0.742 0.000 1.029 214 V HN 0.696 nan 8.190 nan 0.000 0.427 215 V N 6.415 126.238 119.914 -0.152 0.000 2.370 215 V HA 0.610 4.730 4.120 -0.000 0.000 0.283 215 V C -0.669 175.378 176.094 -0.078 0.000 1.023 215 V CA -0.531 61.743 62.300 -0.043 0.000 0.857 215 V CB 1.221 33.101 31.823 0.094 0.000 0.985 215 V HN 0.895 nan 8.190 nan 0.000 0.443 216 H N 2.734 121.847 119.070 0.073 0.000 2.495 216 H HA 0.677 5.233 4.556 -0.000 0.000 0.348 216 H C 0.090 175.460 175.328 0.070 0.000 1.113 216 H CA -0.640 55.432 56.048 0.040 0.000 1.195 216 H CB 2.113 31.880 29.762 0.008 0.000 1.521 216 H HN 0.737 nan 8.280 nan 0.000 0.509 217 A N 3.957 126.893 122.820 0.193 0.000 2.302 217 A HA 0.422 4.742 4.320 -0.000 0.000 0.295 217 A C -0.057 177.598 177.584 0.118 0.000 1.235 217 A CA -0.414 51.707 52.037 0.140 0.000 0.876 217 A CB -0.296 18.762 19.000 0.097 0.000 1.133 217 A HN 0.622 nan 8.150 nan 0.000 0.533 218 L N 5.669 126.984 121.223 0.153 0.000 2.556 218 L HA 0.287 4.627 4.340 -0.000 0.000 0.243 218 L C -2.294 174.686 176.870 0.184 0.000 1.331 218 L CA -1.573 53.352 54.840 0.142 0.000 0.927 218 L CB 1.588 43.739 42.059 0.153 0.000 1.219 218 L HN 0.516 nan 8.230 nan 0.000 0.490 219 P HA 0.069 nan 4.420 nan 0.000 0.276 219 P C -0.103 177.215 177.300 0.030 0.000 1.253 219 P CA -0.040 63.093 63.100 0.056 0.000 0.766 219 P CB 0.833 32.464 31.700 -0.115 0.000 0.845 220 T N 4.948 119.563 114.554 0.101 0.000 2.902 220 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 220 T C 0.508 174.960 174.700 -0.413 0.000 1.012 220 T CA -0.006 61.990 62.100 -0.174 0.000 1.151 220 T CB 0.082 68.832 68.868 -0.196 0.000 0.946 220 T HN 0.237 nan 8.240 nan 0.000 0.542 221 K N 3.268 123.393 120.400 -0.459 0.000 2.265 221 K HA 0.412 4.732 4.320 -0.000 0.000 0.267 221 K C -1.080 175.220 176.600 -0.501 0.000 0.994 221 K CA -0.489 55.572 56.287 -0.377 0.000 0.860 221 K CB 1.309 33.729 32.500 -0.133 0.000 1.099 221 K HN 0.552 nan 8.250 nan 0.000 0.448 222 Y N 2.161 122.288 120.300 -0.289 0.000 2.524 222 Y HA 0.357 4.907 4.550 -0.000 0.000 0.344 222 Y C -2.036 173.872 175.900 0.012 0.000 1.012 222 Y CA -2.474 55.505 58.100 -0.202 0.000 1.068 222 Y CB 1.693 39.854 38.460 -0.498 0.000 1.249 222 Y HN 0.423 nan 8.280 nan 0.000 0.468 223 P HA 0.015 nan 4.420 nan 0.000 0.280 223 P C 0.061 177.612 177.300 0.419 0.000 1.244 223 P CA -0.117 63.163 63.100 0.300 0.000 0.784 223 P CB 1.141 32.972 31.700 0.218 0.000 0.913 224 Y N 2.592 123.080 120.300 0.312 0.000 2.165 224 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 224 Y C 0.664 176.677 175.900 0.187 0.000 1.155 224 Y CA 1.798 60.070 58.100 0.287 0.000 1.164 224 Y CB 0.059 38.645 38.460 0.209 0.000 0.978 224 Y HN 0.259 nan 8.280 nan 0.000 0.513 225 D N -0.889 119.634 120.400 0.205 0.000 2.462 225 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 225 D C -2.266 174.106 176.300 0.119 0.000 1.122 225 D CA -2.598 51.459 54.000 0.095 0.000 0.864 225 D CB 1.791 42.700 40.800 0.181 0.000 1.098 225 D HN -0.020 nan 8.370 nan 0.000 0.541 226 P HA -0.082 nan 4.420 nan 0.000 0.218 226 P C 0.671 178.019 177.300 0.080 0.000 1.148 226 P CA 0.963 64.124 63.100 0.101 0.000 0.822 226 P CB 0.373 32.124 31.700 0.084 0.000 0.784 227 E N -1.344 118.895 120.200 0.064 0.000 2.482 227 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 227 E C 0.476 177.109 176.600 0.054 0.000 1.047 227 E CA 0.262 56.693 56.400 0.052 0.000 0.869 227 E CB -0.464 29.261 29.700 0.041 0.000 0.836 227 E HN 0.198 nan 8.360 nan 0.000 0.520 228 N N 1.427 120.169 118.700 0.070 0.000 2.485 228 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 228 N C -2.145 173.400 175.510 0.059 0.000 0.987 228 N CA -2.382 50.706 53.050 0.063 0.000 0.940 228 N CB 1.598 40.134 38.487 0.082 0.000 1.122 228 N HN -0.282 nan 8.380 nan 0.000 0.509 229 P HA -0.120 nan 4.420 nan 0.000 0.216 229 P C 0.763 178.078 177.300 0.025 0.000 1.150 229 P CA 1.345 64.463 63.100 0.030 0.000 0.843 229 P CB 0.294 32.003 31.700 0.015 0.000 0.787 230 A N -0.600 122.229 122.820 0.015 0.000 1.969 230 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 230 A C 1.936 179.542 177.584 0.037 0.000 1.169 230 A CA 1.892 53.931 52.037 0.004 0.000 0.635 230 A CB -1.254 17.727 19.000 -0.031 0.000 0.810 230 A HN 0.077 nan 8.150 nan 0.000 0.445 231 D N -0.465 119.976 120.400 0.069 0.000 2.123 231 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 231 D C 1.992 178.365 176.300 0.123 0.000 0.976 231 D CA 1.139 55.214 54.000 0.124 0.000 0.831 231 D CB -0.263 40.644 40.800 0.178 0.000 0.974 231 D HN 0.166 nan 8.370 nan 0.000 0.469 232 V N 0.828 120.801 119.914 0.099 0.000 2.407 232 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 232 V C 2.537 178.672 176.094 0.067 0.000 1.055 232 V CA 1.297 63.650 62.300 0.088 0.000 1.049 232 V CB -0.291 31.575 31.823 0.071 0.000 0.662 232 V HN 0.155 nan 8.190 nan 0.000 0.455 233 R N 0.010 120.539 120.500 0.049 0.000 2.073 233 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 233 R C 2.334 178.664 176.300 0.050 0.000 1.120 233 R CA 1.540 57.657 56.100 0.029 0.000 0.967 233 R CB -0.618 29.679 30.300 -0.005 0.000 0.862 233 R HN 0.500 nan 8.270 nan 0.000 0.436 234 A N 0.673 123.537 122.820 0.073 0.000 1.902 234 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 234 A C 2.338 179.993 177.584 0.119 0.000 1.181 234 A CA 1.881 53.980 52.037 0.104 0.000 0.623 234 A CB -0.606 18.469 19.000 0.126 0.000 0.818 234 A HN 0.415 nan 8.150 nan 0.000 0.443 235 A N -0.442 122.446 122.820 0.113 0.000 1.902 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 235 A C 2.048 179.675 177.584 0.073 0.000 1.181 235 A CA 1.774 53.868 52.037 0.095 0.000 0.623 235 A CB -0.531 18.523 19.000 0.089 0.000 0.818 235 A HN 0.683 nan 8.150 nan 0.000 0.443 236 E N -0.153 120.087 120.200 0.067 0.000 2.077 236 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 236 E C 1.889 178.537 176.600 0.080 0.000 0.989 236 E CA 1.115 57.551 56.400 0.061 0.000 0.800 236 E CB -0.185 29.543 29.700 0.046 0.000 0.746 236 E HN 0.636 nan 8.360 nan 0.000 0.452 237 L N 0.483 121.759 121.223 0.089 0.000 2.109 237 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 237 L C 2.616 179.563 176.870 0.127 0.000 1.086 237 L CA 1.142 56.049 54.840 0.112 0.000 0.760 237 L CB -0.283 41.850 42.059 0.124 0.000 0.910 237 L HN 0.166 nan 8.230 nan 0.000 0.437 238 E N 0.828 121.110 120.200 0.137 0.000 2.077 238 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 238 E C 1.696 178.394 176.600 0.163 0.000 0.989 238 E CA 1.793 58.297 56.400 0.174 0.000 0.800 238 E CB -0.095 29.723 29.700 0.197 0.000 0.746 238 E HN 0.417 nan 8.360 nan 0.000 0.452 239 D N -0.816 119.658 120.400 0.123 0.000 2.219 239 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 239 D C 1.792 178.172 176.300 0.133 0.000 0.970 239 D CA 1.090 55.157 54.000 0.111 0.000 0.851 239 D CB -0.051 40.788 40.800 0.064 0.000 0.943 239 D HN 0.341 nan 8.370 nan 0.000 0.488 240 I N 0.059 120.716 120.570 0.145 0.000 2.286 240 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 240 I C 2.098 178.361 176.117 0.243 0.000 1.104 240 I CA 0.580 62.004 61.300 0.207 0.000 1.397 240 I CB -0.073 38.043 38.000 0.192 0.000 1.072 240 I HN 0.124 nan 8.210 nan 0.000 0.417 241 I N 0.006 120.632 120.570 0.093 0.000 2.179 241 I HA -0.303 3.866 4.170 -0.000 0.000 0.242 241 I C 2.503 178.450 176.117 -0.282 0.000 1.088 241 I CA 1.413 62.583 61.300 -0.217 0.000 1.357 241 I CB -0.644 37.062 38.000 -0.489 0.000 1.051 241 I HN 0.316 nan 8.210 nan 0.000 0.409 242 H N 0.239 119.336 119.070 0.044 0.000 2.431 242 H HA 0.116 4.672 4.556 -0.000 0.000 0.295 242 H C 1.495 176.801 175.328 -0.036 0.000 1.038 242 H CA 0.942 56.988 56.048 -0.004 0.000 1.360 242 H CB 0.065 29.813 29.762 -0.022 0.000 1.433 242 H HN 0.384 nan 8.280 nan 0.000 0.536 243 N N 0.325 119.097 118.700 0.119 0.000 2.724 243 N HA -0.025 4.714 4.740 -0.000 0.000 0.226 243 N C 1.868 177.428 175.510 0.084 0.000 1.030 243 N CA 0.031 53.118 53.050 0.063 0.000 1.038 243 N CB 0.288 38.823 38.487 0.080 0.000 1.475 243 N HN 0.089 nan 8.380 nan 0.000 0.472 244 K N 0.641 121.138 120.400 0.161 0.000 2.044 244 K HA -0.131 4.188 4.320 -0.000 0.000 0.210 244 K C 2.014 178.770 176.600 0.260 0.000 1.049 244 K CA 1.257 57.674 56.287 0.218 0.000 0.927 244 K CB -0.283 32.349 32.500 0.219 0.000 0.713 244 K HN 0.021 nan 8.250 nan 0.000 0.443 245 F N 1.517 121.560 119.950 0.156 0.000 2.065 245 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 245 F C 1.919 177.845 175.800 0.210 0.000 1.112 245 F CA 1.678 59.802 58.000 0.207 0.000 1.212 245 F CB -0.197 38.959 39.000 0.260 0.000 0.975 245 F HN 0.011 nan 8.300 nan 0.000 0.476 246 I N -0.250 120.437 120.570 0.196 0.000 2.226 246 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 246 I C 2.368 178.347 176.117 -0.229 0.000 1.100 246 I CA 1.269 62.507 61.300 -0.103 0.000 1.374 246 I CB -0.468 37.309 38.000 -0.371 0.000 1.057 246 I HN 0.194 nan 8.210 nan 0.000 0.413 247 L N 0.107 121.210 121.223 -0.198 0.000 2.083 247 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 247 L C 2.079 178.745 176.870 -0.339 0.000 1.083 247 L CA 1.211 55.873 54.840 -0.298 0.000 0.752 247 L CB -0.605 41.326 42.059 -0.213 0.000 0.899 247 L HN 0.243 nan 8.230 nan 0.000 0.433 248 D N 0.116 120.475 120.400 -0.069 0.000 2.117 248 D HA -0.152 4.487 4.640 -0.000 0.000 0.197 248 D C 2.226 178.465 176.300 -0.101 0.000 0.987 248 D CA 1.462 55.481 54.000 0.031 0.000 0.829 248 D CB -0.049 40.828 40.800 0.127 0.000 0.961 248 D HN 0.291 nan 8.370 nan 0.000 0.460 249 A N -0.015 122.697 122.820 -0.180 0.000 1.972 249 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 249 A C 2.296 179.769 177.584 -0.184 0.000 1.169 249 A CA 1.895 53.779 52.037 -0.255 0.000 0.635 249 A CB -0.682 18.210 19.000 -0.180 0.000 0.810 249 A HN 0.220 nan 8.150 nan 0.000 0.446 250 T N -1.692 112.719 114.554 -0.238 0.000 2.770 250 T HA -0.048 4.302 4.350 -0.000 0.000 0.258 250 T C 1.515 175.959 174.700 -0.427 0.000 1.039 250 T CA 1.653 63.528 62.100 -0.375 0.000 1.143 250 T CB -0.320 68.200 68.868 -0.581 0.000 0.866 250 T HN 0.553 nan 8.240 nan 0.000 0.428 251 Y N 0.058 120.283 120.300 -0.125 0.000 2.507 251 Y HA 0.449 4.998 4.550 -0.000 0.000 0.263 251 Y C 1.797 177.756 175.900 0.099 0.000 1.093 251 Y CA -0.248 57.836 58.100 -0.027 0.000 1.285 251 Y CB 0.012 38.413 38.460 -0.100 0.000 1.115 251 Y HN 0.096 nan 8.280 nan 0.000 0.533 252 L N -1.934 119.435 121.223 0.244 0.000 2.556 252 L HA 0.334 4.674 4.340 -0.000 0.000 0.226 252 L C 1.658 178.643 176.870 0.191 0.000 1.089 252 L CA 0.701 55.718 54.840 0.294 0.000 0.864 252 L CB 0.021 42.345 42.059 0.443 0.000 1.067 252 L HN 0.297 nan 8.230 nan 0.000 0.477 253 G N 1.040 109.897 108.800 0.094 0.000 2.148 253 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 253 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 253 G C 0.169 175.136 174.900 0.112 0.000 0.981 253 G CA 0.642 45.759 45.100 0.028 0.000 0.670 253 G HN 0.728 nan 8.290 nan 0.000 0.528 254 H N -4.115 114.867 119.070 -0.146 0.000 2.904 254 H HA 0.548 5.103 4.556 -0.000 0.000 0.290 254 H C -1.283 173.814 175.328 -0.384 0.000 1.437 254 H CA -1.541 54.388 56.048 -0.199 0.000 1.147 254 H CB 0.424 30.151 29.762 -0.059 0.000 1.824 254 H HN 0.112 nan 8.280 nan 0.000 0.505 255 Y N 1.740 122.014 120.300 -0.043 0.000 2.327 255 Y HA 0.310 4.859 4.550 -0.000 0.000 0.336 255 Y C 0.904 176.597 175.900 -0.345 0.000 1.035 255 Y CA -0.275 57.714 58.100 -0.185 0.000 1.165 255 Y CB 1.447 39.850 38.460 -0.095 0.000 1.181 255 Y HN 0.746 nan 8.280 nan 0.000 0.494 256 S N 0.987 116.609 115.700 -0.130 0.000 2.587 256 S HA 0.003 4.472 4.470 -0.000 0.000 0.260 256 S C 0.760 175.333 174.600 -0.044 0.000 1.353 256 S CA -0.489 57.625 58.200 -0.144 0.000 0.995 256 S CB 0.774 63.961 63.200 -0.022 0.000 0.912 256 S HN 0.679 nan 8.310 nan 0.000 0.568 257 D N 0.831 121.208 120.400 -0.037 0.000 2.123 257 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 257 D C 1.815 178.120 176.300 0.008 0.000 0.992 257 D CA 1.274 55.267 54.000 -0.010 0.000 0.833 257 D CB -0.167 40.628 40.800 -0.007 0.000 0.954 257 D HN 0.578 nan 8.370 nan 0.000 0.455 258 K N 0.194 120.605 120.400 0.017 0.000 2.032 258 K HA -0.102 4.217 4.320 -0.000 0.000 0.209 258 K C 2.204 178.832 176.600 0.047 0.000 1.048 258 K CA 1.204 57.508 56.287 0.028 0.000 0.927 258 K CB -0.166 32.355 32.500 0.034 0.000 0.712 258 K HN 0.085 nan 8.250 nan 0.000 0.441 259 T N 1.525 116.125 114.554 0.076 0.000 2.643 259 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 259 T C 1.941 176.678 174.700 0.062 0.000 1.045 259 T CA 1.391 63.560 62.100 0.115 0.000 1.155 259 T CB -0.118 68.868 68.868 0.197 0.000 0.863 259 T HN 0.182 nan 8.240 nan 0.000 0.420 260 M N 0.829 120.461 119.600 0.053 0.000 2.080 260 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 260 M C 2.542 178.828 176.300 -0.023 0.000 1.068 260 M CA 1.584 56.889 55.300 0.008 0.000 1.109 260 M CB -0.398 32.217 32.600 0.024 0.000 1.342 260 M HN 0.308 nan 8.290 nan 0.000 0.405 261 E N 0.153 120.351 120.200 -0.003 0.000 2.038 261 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 261 E C 1.998 178.604 176.600 0.009 0.000 1.000 261 E CA 1.688 58.087 56.400 -0.001 0.000 0.803 261 E CB -0.233 29.467 29.700 -0.000 0.000 0.750 261 E HN 0.549 nan 8.360 nan 0.000 0.448 262 G N 0.758 109.566 108.800 0.013 0.000 2.446 262 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 262 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 262 G C 1.734 176.632 174.900 -0.003 0.000 1.168 262 G CA 1.082 46.204 45.100 0.037 0.000 0.771 262 G HN 0.248 nan 8.290 nan 0.000 0.551 263 V N 1.232 121.063 119.914 -0.139 0.000 2.407 263 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 263 V C 2.512 178.443 176.094 -0.271 0.000 1.055 263 V CA 2.153 64.209 62.300 -0.406 0.000 1.049 263 V CB -0.745 30.690 31.823 -0.646 0.000 0.662 263 V HN 0.456 nan 8.190 nan 0.000 0.455 264 N N -0.665 117.950 118.700 -0.142 0.000 2.120 264 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 264 N C 1.912 177.392 175.510 -0.050 0.000 1.024 264 N CA 1.391 54.386 53.050 -0.092 0.000 0.852 264 N CB -0.249 38.211 38.487 -0.045 0.000 1.003 264 N HN 0.661 nan 8.380 nan 0.000 0.424 265 H N 1.184 120.207 119.070 -0.078 0.000 2.293 265 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 265 H C 1.923 177.222 175.328 -0.049 0.000 1.082 265 H CA 1.547 57.564 56.048 -0.051 0.000 1.308 265 H CB -0.241 29.501 29.762 -0.033 0.000 1.375 265 H HN 0.148 nan 8.280 nan 0.000 0.495 266 I N 0.087 120.574 120.570 -0.138 0.000 2.264 266 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 266 I C 2.120 178.145 176.117 -0.155 0.000 1.111 266 I CA 1.195 62.409 61.300 -0.143 0.000 1.382 266 I CB -0.190 37.832 38.000 0.037 0.000 1.060 266 I HN 0.316 nan 8.210 nan 0.000 0.418 267 L N -0.012 121.124 121.223 -0.145 0.000 2.270 267 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 267 L C 2.796 179.587 176.870 -0.131 0.000 1.104 267 L CA 0.715 55.481 54.840 -0.123 0.000 0.804 267 L CB -0.628 41.349 42.059 -0.136 0.000 0.937 267 L HN 0.195 nan 8.230 nan 0.000 0.450 268 A N 0.093 122.820 122.820 -0.155 0.000 1.902 268 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 268 A C 2.205 179.698 177.584 -0.151 0.000 1.181 268 A CA 1.379 53.336 52.037 -0.134 0.000 0.623 268 A CB -0.240 18.686 19.000 -0.123 0.000 0.818 268 A HN 0.318 nan 8.150 nan 0.000 0.443 269 E N 0.123 120.185 120.200 -0.230 0.000 2.107 269 E HA -0.081 4.268 4.350 -0.000 0.000 0.191 269 E C 1.052 177.569 176.600 -0.138 0.000 0.982 269 E CA 0.928 57.206 56.400 -0.203 0.000 0.809 269 E CB -0.279 29.246 29.700 -0.293 0.000 0.756 269 E HN 0.642 nan 8.360 nan 0.000 0.459 270 N N -0.231 118.392 118.700 -0.129 0.000 2.220 270 N HA 0.113 4.853 4.740 -0.000 0.000 0.195 270 N C 0.616 176.083 175.510 -0.072 0.000 1.123 270 N CA 0.789 53.783 53.050 -0.093 0.000 0.874 270 N CB 1.775 40.210 38.487 -0.087 0.000 0.995 270 N HN 0.101 nan 8.380 nan 0.000 0.498 271 G N 0.047 108.801 108.800 -0.077 0.000 2.699 271 G HA2 0.305 4.264 3.960 -0.000 0.000 0.686 271 G HA3 0.305 4.264 3.960 -0.000 0.000 0.686 271 G C -0.071 174.789 174.900 -0.066 0.000 1.301 271 G CA -0.352 44.709 45.100 -0.065 0.000 0.816 271 G HN 0.608 nan 8.290 nan 0.000 0.595 272 G N -0.407 108.354 108.800 -0.065 0.000 2.663 272 G HA2 0.571 4.531 3.960 -0.000 0.000 0.686 272 G HA3 0.571 4.531 3.960 -0.000 0.000 0.686 272 G C -0.670 174.183 174.900 -0.078 0.000 1.288 272 G CA 0.812 45.869 45.100 -0.071 0.000 0.836 272 G HN 2.156 nan 8.290 nan 0.000 0.584 273 E N -1.014 119.138 120.200 -0.081 0.000 2.390 273 E HA 0.710 5.059 4.350 -0.000 0.000 0.277 273 E C -0.299 176.248 176.600 -0.089 0.000 0.939 273 E CA -0.952 55.398 56.400 -0.084 0.000 0.769 273 E CB 1.463 31.125 29.700 -0.063 0.000 1.251 273 E HN 0.634 nan 8.360 nan 0.000 0.450 274 L N 0.873 122.038 121.223 -0.097 0.000 2.343 274 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 274 L C -0.326 176.502 176.870 -0.069 0.000 1.056 274 L CA -0.967 53.814 54.840 -0.099 0.000 0.804 274 L CB 0.944 42.923 42.059 -0.133 0.000 1.203 274 L HN 0.574 nan 8.230 nan 0.000 0.440 275 D N 3.359 123.719 120.400 -0.066 0.000 2.467 275 D HA 0.384 5.024 4.640 -0.000 0.000 0.220 275 D C -0.959 175.317 176.300 -0.040 0.000 1.103 275 D CA -0.122 53.861 54.000 -0.029 0.000 0.886 275 D CB 0.389 41.180 40.800 -0.014 0.000 1.025 275 D HN 0.269 nan 8.370 nan 0.000 0.514 276 L N 4.085 125.311 121.223 0.006 0.000 2.318 276 L HA 0.525 4.865 4.340 -0.000 0.000 0.277 276 L C 0.470 177.474 176.870 0.224 0.000 1.008 276 L CA -0.879 54.007 54.840 0.076 0.000 0.846 276 L CB 1.372 43.552 42.059 0.201 0.000 1.220 276 L HN 0.063 nan 8.230 nan 0.000 0.423 277 R N 0.863 121.488 120.500 0.210 0.000 2.536 277 R HA 0.229 4.569 4.340 -0.000 0.000 0.279 277 R C 0.680 177.157 176.300 0.296 0.000 1.001 277 R CA -0.581 55.640 56.100 0.203 0.000 1.027 277 R CB 1.249 31.622 30.300 0.122 0.000 1.096 277 R HN 0.441 nan 8.270 nan 0.000 0.502 278 D N 1.624 122.169 120.400 0.241 0.000 2.144 278 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 278 D C 0.891 177.313 176.300 0.203 0.000 0.984 278 D CA 1.560 55.712 54.000 0.253 0.000 0.834 278 D CB 0.336 41.219 40.800 0.139 0.000 0.955 278 D HN 0.522 nan 8.370 nan 0.000 0.465 279 E N 0.958 121.231 120.200 0.122 0.000 2.150 279 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 279 E C 1.571 178.192 176.600 0.034 0.000 0.985 279 E CA 0.695 57.136 56.400 0.070 0.000 0.814 279 E CB -0.097 29.628 29.700 0.043 0.000 0.752 279 E HN 0.221 nan 8.360 nan 0.000 0.466 280 D N 0.308 120.711 120.400 0.006 0.000 2.092 280 D HA -0.156 4.483 4.640 -0.000 0.000 0.193 280 D C 1.552 177.702 176.300 -0.251 0.000 0.994 280 D CA 1.050 54.951 54.000 -0.165 0.000 0.828 280 D CB -0.370 40.314 40.800 -0.192 0.000 0.963 280 D HN 0.201 nan 8.370 nan 0.000 0.450 281 F N 0.944 120.929 119.950 0.059 0.000 2.325 281 F HA -0.020 4.506 4.527 -0.000 0.000 0.299 281 F C 2.600 178.393 175.800 -0.011 0.000 1.090 281 F CA 0.595 58.605 58.000 0.015 0.000 1.392 281 F CB -0.397 38.622 39.000 0.032 0.000 1.053 281 F HN -0.061 nan 8.300 nan 0.000 0.521 282 Q N -0.015 119.870 119.800 0.141 0.000 2.079 282 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 282 Q C 2.530 178.545 176.000 0.026 0.000 0.974 282 Q CA 1.405 57.252 55.803 0.073 0.000 0.840 282 Q CB -0.336 28.437 28.738 0.059 0.000 0.898 282 Q HN 0.435 nan 8.270 nan 0.000 0.430 283 A N 0.650 123.468 122.820 -0.003 0.000 1.855 283 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 283 A C 2.029 179.589 177.584 -0.040 0.000 1.191 283 A CA 1.043 53.063 52.037 -0.028 0.000 0.613 283 A CB -0.739 18.232 19.000 -0.049 0.000 0.829 283 A HN 0.299 nan 8.150 nan 0.000 0.442 284 L N -0.531 120.651 121.223 -0.069 0.000 2.079 284 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 284 L C 2.370 179.224 176.870 -0.027 0.000 1.081 284 L CA 1.703 56.501 54.840 -0.070 0.000 0.752 284 L CB -0.627 41.354 42.059 -0.131 0.000 0.896 284 L HN 0.376 nan 8.230 nan 0.000 0.433 285 D N 0.087 120.485 120.400 -0.002 0.000 2.144 285 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 285 D C 2.131 178.428 176.300 -0.004 0.000 0.984 285 D CA 1.301 55.300 54.000 -0.002 0.000 0.834 285 D CB 0.167 40.971 40.800 0.006 0.000 0.955 285 D HN 0.251 nan 8.370 nan 0.000 0.465 286 A N -0.157 122.660 122.820 -0.005 0.000 2.014 286 A HA 0.199 4.518 4.320 -0.000 0.000 0.218 286 A C 2.127 179.706 177.584 -0.009 0.000 1.163 286 A CA 1.693 53.726 52.037 -0.007 0.000 0.652 286 A CB -0.317 18.678 19.000 -0.008 0.000 0.808 286 A HN 0.268 nan 8.150 nan 0.000 0.449 287 A N 0.466 123.277 122.820 -0.014 0.000 2.197 287 A HA 0.150 4.470 4.320 -0.000 0.000 0.210 287 A C 1.828 179.416 177.584 0.007 0.000 1.180 287 A CA 0.906 52.931 52.037 -0.020 0.000 0.846 287 A CB -0.288 18.679 19.000 -0.055 0.000 0.884 287 A HN 0.614 nan 8.150 nan 0.000 0.487 288 K N 0.028 120.440 120.400 0.020 0.000 2.189 288 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 288 K C 0.229 176.905 176.600 0.128 0.000 1.046 288 K CA 2.045 58.370 56.287 0.064 0.000 0.928 288 K CB -0.289 32.257 32.500 0.075 0.000 0.720 288 K HN 0.251 nan 8.250 nan 0.000 0.458 289 D N 0.055 120.509 120.400 0.090 0.000 2.395 289 D HA 0.133 4.772 4.640 -0.000 0.000 0.213 289 D C 0.976 177.322 176.300 0.076 0.000 1.110 289 D CA 0.160 54.220 54.000 0.100 0.000 0.835 289 D CB 0.450 41.291 40.800 0.068 0.000 0.965 289 D HN 0.241 nan 8.370 nan 0.000 0.505 290 L N 0.202 121.457 121.223 0.054 0.000 2.628 290 L HA 0.147 4.486 4.340 -0.000 0.000 0.229 290 L C 0.353 177.240 176.870 0.027 0.000 1.137 290 L CA 0.033 54.892 54.840 0.033 0.000 0.909 290 L CB -0.019 42.043 42.059 0.005 0.000 1.137 290 L HN -0.209 nan 8.230 nan 0.000 0.470 291 N N 0.843 119.578 118.700 0.058 0.000 2.444 291 N HA 0.038 4.777 4.740 -0.000 0.000 0.271 291 N C 0.224 175.762 175.510 0.047 0.000 1.069 291 N CA -0.024 53.041 53.050 0.025 0.000 0.965 291 N CB 1.716 40.243 38.487 0.066 0.000 1.092 291 N HN 0.063 nan 8.380 nan 0.000 0.476 292 D N 1.052 121.445 120.400 -0.011 0.000 2.213 292 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 292 D C 0.373 176.826 176.300 0.255 0.000 0.961 292 D CA 1.243 55.324 54.000 0.134 0.000 0.853 292 D CB 0.359 41.307 40.800 0.247 0.000 0.967 292 D HN 0.542 nan 8.370 nan 0.000 0.496 293 F N -1.209 118.874 119.950 0.221 0.000 2.711 293 F HA 0.527 5.053 4.527 -0.000 0.000 0.313 293 F C -1.589 174.368 175.800 0.262 0.000 1.141 293 F CA -1.393 56.750 58.000 0.238 0.000 0.941 293 F CB 1.568 40.777 39.000 0.347 0.000 1.349 293 F HN -0.340 nan 8.300 nan 0.000 0.464 294 L N 1.610 123.137 121.223 0.507 0.000 2.365 294 L HA 0.822 5.162 4.340 -0.000 0.000 0.273 294 L C -0.604 176.545 176.870 0.465 0.000 1.000 294 L CA -0.618 54.446 54.840 0.373 0.000 0.819 294 L CB 1.768 44.064 42.059 0.395 0.000 1.284 294 L HN 1.074 nan 8.230 nan 0.000 0.418 295 G N 5.579 114.578 108.800 0.332 0.000 2.370 295 G HA2 0.564 4.524 3.960 -0.000 0.000 0.317 295 G HA3 0.564 4.524 3.960 -0.000 0.000 0.317 295 G C -0.799 174.219 174.900 0.197 0.000 1.162 295 G CA -0.427 44.853 45.100 0.300 0.000 0.922 295 G HN 0.525 nan 8.290 nan 0.000 0.454 296 I N 2.543 123.233 120.570 0.200 0.000 2.339 296 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 296 I C -0.813 175.396 176.117 0.153 0.000 0.994 296 I CA -0.997 60.412 61.300 0.181 0.000 1.191 296 I CB 1.746 39.849 38.000 0.173 0.000 1.343 296 I HN 0.263 nan 8.210 nan 0.000 0.458 297 N N 6.336 125.122 118.700 0.144 0.000 2.425 297 N HA 0.391 5.131 4.740 -0.000 0.000 0.268 297 N C -1.291 174.293 175.510 0.124 0.000 0.991 297 N CA -0.351 52.747 53.050 0.081 0.000 0.931 297 N CB 1.389 39.931 38.487 0.093 0.000 1.130 297 N HN 0.461 nan 8.380 nan 0.000 0.493 298 Y N 1.833 122.043 120.300 -0.150 0.000 2.433 298 Y HA 0.347 4.896 4.550 -0.000 0.000 0.337 298 Y C -0.939 174.818 175.900 -0.238 0.000 1.026 298 Y CA -0.603 57.459 58.100 -0.063 0.000 1.037 298 Y CB 0.864 39.362 38.460 0.064 0.000 1.245 298 Y HN 0.548 nan 8.280 nan 0.000 0.443 299 Y N 4.402 124.343 120.300 -0.598 0.000 2.572 299 Y HA 0.397 4.947 4.550 -0.000 0.000 0.274 299 Y C 0.068 175.653 175.900 -0.524 0.000 1.135 299 Y CA 0.305 58.145 58.100 -0.434 0.000 1.230 299 Y CB 0.926 39.003 38.460 -0.638 0.000 1.293 299 Y HN 0.574 nan 8.280 nan 0.000 0.501 300 M N -2.290 116.886 119.600 -0.706 0.000 2.895 300 M HA 0.607 5.087 4.480 -0.000 0.000 0.271 300 M C -1.363 174.807 176.300 -0.216 0.000 1.174 300 M CA -0.756 54.389 55.300 -0.257 0.000 0.816 300 M CB 1.873 34.452 32.600 -0.034 0.000 1.647 300 M HN -0.281 nan 8.290 nan 0.000 0.506 301 S N -0.098 115.679 115.700 0.128 0.000 2.758 301 S HA 0.723 5.192 4.470 -0.000 0.000 0.292 301 S C -1.277 173.238 174.600 -0.141 0.000 1.131 301 S CA -0.720 57.488 58.200 0.014 0.000 0.997 301 S CB 1.143 64.402 63.200 0.098 0.000 1.111 301 S HN 0.704 nan 8.310 nan 0.000 0.552 302 D N 0.069 120.277 120.400 -0.319 0.000 2.738 302 D HA 0.313 4.952 4.640 -0.000 0.000 0.237 302 D C -1.358 174.791 176.300 -0.252 0.000 1.123 302 D CA -0.269 53.638 54.000 -0.154 0.000 0.856 302 D CB 1.183 41.904 40.800 -0.132 0.000 1.552 302 D HN 0.439 nan 8.370 nan 0.000 0.480 303 W N 1.850 123.249 121.300 0.165 0.000 2.529 303 W HA 0.374 5.033 4.660 -0.001 0.000 0.321 303 W C -0.359 176.285 176.519 0.208 0.000 1.047 303 W CA -0.648 56.827 57.345 0.217 0.000 1.216 303 W CB 1.790 31.379 29.460 0.215 0.000 1.357 303 W HN 0.058 nan 8.180 nan 0.000 0.489 304 M N 2.374 122.194 119.600 0.366 0.000 2.472 304 M HA 0.318 4.798 4.480 -0.000 0.000 0.331 304 M C -0.377 176.112 176.300 0.316 0.000 1.170 304 M CA -0.812 54.664 55.300 0.292 0.000 1.009 304 M CB 1.760 34.488 32.600 0.214 0.000 1.672 304 M HN 0.397 nan 8.290 nan 0.000 0.453 305 Q N 1.348 121.299 119.800 0.252 0.000 2.292 305 Q HA 0.682 5.022 4.340 -0.000 0.000 0.270 305 Q C -1.196 174.928 176.000 0.207 0.000 1.024 305 Q CA -0.536 55.402 55.803 0.225 0.000 0.768 305 Q CB 2.078 30.903 28.738 0.146 0.000 1.250 305 Q HN 0.883 nan 8.270 nan 0.000 0.447 306 A N 3.892 126.789 122.820 0.128 0.000 2.522 306 A HA 0.424 4.744 4.320 -0.000 0.000 0.256 306 A C -1.107 176.478 177.584 0.002 0.000 1.086 306 A CA 0.571 52.641 52.037 0.055 0.000 0.763 306 A CB -0.298 18.690 19.000 -0.020 0.000 1.024 306 A HN 0.605 nan 8.150 nan 0.000 0.502 307 F N 2.481 122.447 119.950 0.027 0.000 3.102 307 F HA 0.170 4.697 4.527 -0.000 0.000 0.359 307 F C -0.772 175.030 175.800 0.002 0.000 1.243 307 F CA -1.196 56.809 58.000 0.008 0.000 1.215 307 F CB 1.529 40.525 39.000 -0.007 0.000 1.549 307 F HN 0.735 nan 8.300 nan 0.000 0.657 308 D N 2.410 122.922 120.400 0.187 0.000 2.312 308 D HA 0.610 5.250 4.640 -0.000 0.000 0.252 308 D C 0.231 176.588 176.300 0.096 0.000 1.150 308 D CA 0.019 54.084 54.000 0.108 0.000 0.870 308 D CB 1.887 42.723 40.800 0.059 0.000 1.153 308 D HN 0.719 nan 8.370 nan 0.000 0.457 309 G N 1.725 110.546 108.800 0.036 0.000 2.495 309 G HA2 0.344 4.304 3.960 -0.000 0.000 0.294 309 G HA3 0.344 4.304 3.960 -0.000 0.000 0.294 309 G C -0.883 173.985 174.900 -0.052 0.000 1.397 309 G CA -0.838 44.261 45.100 -0.002 0.000 0.790 309 G HN 0.634 nan 8.290 nan 0.000 0.486 310 E N -0.752 119.403 120.200 -0.075 0.000 2.442 310 E HA 0.303 4.653 4.350 -0.000 0.000 0.260 310 E C -0.249 176.233 176.600 -0.198 0.000 1.148 310 E CA 0.189 56.516 56.400 -0.122 0.000 0.976 310 E CB 0.032 29.666 29.700 -0.109 0.000 0.967 310 E HN 0.350 nan 8.360 nan 0.000 0.454 311 T N 0.391 114.763 114.554 -0.303 0.000 2.761 311 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 311 T C -0.233 174.057 174.700 -0.684 0.000 0.934 311 T CA -0.629 61.174 62.100 -0.495 0.000 1.091 311 T CB 0.654 69.156 68.868 -0.610 0.000 0.896 311 T HN 0.584 nan 8.240 nan 0.000 0.515 312 E N 2.332 122.226 120.200 -0.509 0.000 2.291 312 E HA 0.508 4.857 4.350 -0.000 0.000 0.276 312 E C -1.834 174.673 176.600 -0.156 0.000 0.896 312 E CA -0.783 55.423 56.400 -0.323 0.000 0.774 312 E CB 1.129 30.739 29.700 -0.149 0.000 1.227 312 E HN 0.514 nan 8.360 nan 0.000 0.413 313 I N 6.302 126.914 120.570 0.070 0.000 2.500 313 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 313 I C -0.388 175.832 176.117 0.172 0.000 1.063 313 I CA -0.328 61.059 61.300 0.144 0.000 1.062 313 I CB 1.424 39.555 38.000 0.218 0.000 1.223 313 I HN 0.495 nan 8.210 nan 0.000 0.435 326 Y N 4.366 124.682 120.300 0.027 0.000 2.361 326 Y HA 0.343 4.893 4.550 -0.000 0.000 0.328 326 Y C -1.838 174.074 175.900 0.021 0.000 1.044 326 Y CA -0.161 57.959 58.100 0.032 0.000 1.085 326 Y CB 1.672 40.160 38.460 0.047 0.000 1.194 326 Y HN 0.608 nan 8.280 nan 0.000 0.438 327 Q N 6.324 125.954 119.800 -0.283 0.000 2.352 327 Q HA 0.644 4.984 4.340 -0.000 0.000 0.270 327 Q C -2.261 173.513 176.000 -0.377 0.000 1.006 327 Q CA -0.903 54.770 55.803 -0.215 0.000 0.880 327 Q CB 2.554 31.242 28.738 -0.083 0.000 1.392 327 Q HN 0.716 nan 8.270 nan 0.000 0.401 328 I N 1.978 122.382 120.570 -0.276 0.000 2.465 328 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 328 I C -0.444 175.595 176.117 -0.130 0.000 1.014 328 I CA -1.024 60.123 61.300 -0.254 0.000 1.093 328 I CB 2.207 40.072 38.000 -0.225 0.000 1.267 328 I HN 0.655 nan 8.210 nan 0.000 0.431 329 K N 4.518 124.830 120.400 -0.146 0.000 2.447 329 K HA 0.230 4.550 4.320 -0.000 0.000 0.281 329 K C 1.015 177.577 176.600 -0.063 0.000 1.031 329 K CA 1.223 57.453 56.287 -0.094 0.000 1.019 329 K CB 0.250 32.680 32.500 -0.116 0.000 0.918 329 K HN 0.907 nan 8.250 nan 0.000 0.476 330 G N 2.089 110.886 108.800 -0.004 0.000 2.225 330 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 330 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 330 G C 0.503 175.512 174.900 0.182 0.000 0.988 330 G CA 0.296 45.441 45.100 0.074 0.000 0.625 330 G HN 0.471 nan 8.290 nan 0.000 0.527 331 V N -0.341 119.632 119.914 0.098 0.000 2.784 331 V HA 0.737 4.857 4.120 -0.000 0.000 0.231 331 V C 1.678 177.842 176.094 0.118 0.000 1.128 331 V CA 1.946 64.318 62.300 0.120 0.000 1.178 331 V CB 0.139 32.024 31.823 0.103 0.000 0.943 331 V HN 1.958 nan 8.190 nan 0.000 0.500 332 G N 0.712 109.575 108.800 0.104 0.000 2.339 332 G HA2 0.271 4.230 3.960 -0.000 0.000 0.275 332 G HA3 0.271 4.230 3.960 -0.000 0.000 0.275 332 G C -1.266 173.722 174.900 0.148 0.000 1.323 332 G CA -0.392 44.791 45.100 0.139 0.000 0.927 332 G HN 0.610 nan 8.290 nan 0.000 0.486 333 R N -0.578 120.036 120.500 0.190 0.000 2.750 333 R HA 0.828 5.168 4.340 -0.000 0.000 0.281 333 R C -0.453 175.991 176.300 0.240 0.000 0.972 333 R CA -1.017 55.200 56.100 0.196 0.000 0.912 333 R CB 2.045 32.411 30.300 0.110 0.000 1.187 333 R HN 0.482 nan 8.270 nan 0.000 0.464 334 R N 1.389 122.061 120.500 0.287 0.000 2.234 334 R HA 0.357 4.697 4.340 -0.000 0.000 0.324 334 R C -1.141 175.264 176.300 0.174 0.000 1.054 334 R CA -0.406 55.829 56.100 0.224 0.000 0.912 334 R CB 1.633 32.021 30.300 0.146 0.000 1.030 334 R HN 0.433 nan 8.270 nan 0.000 0.455 335 V N 3.234 123.272 119.914 0.206 0.000 2.612 335 V HA 0.530 4.650 4.120 -0.000 0.000 0.301 335 V C -0.836 175.419 176.094 0.269 0.000 1.059 335 V CA -0.606 61.775 62.300 0.136 0.000 0.886 335 V CB 1.840 33.622 31.823 -0.068 0.000 1.007 335 V HN 0.913 nan 8.190 nan 0.000 0.426 336 A N 8.164 131.091 122.820 0.178 0.000 2.409 336 A HA 0.741 5.061 4.320 -0.000 0.000 0.262 336 A C -2.445 175.134 177.584 -0.010 0.000 1.113 336 A CA -1.106 50.984 52.037 0.089 0.000 0.790 336 A CB -0.011 19.018 19.000 0.048 0.000 1.046 336 A HN 0.740 nan 8.150 nan 0.000 0.496 337 P HA 0.023 nan 4.420 nan 0.000 0.266 337 P C 0.081 177.206 177.300 -0.293 0.000 1.193 337 P CA -0.067 62.760 63.100 -0.455 0.000 0.770 337 P CB 0.566 31.694 31.700 -0.953 0.000 0.836 338 D N 1.015 121.265 120.400 -0.251 0.000 2.224 338 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 338 D C 0.310 176.233 176.300 -0.629 0.000 0.965 338 D CA 1.775 55.520 54.000 -0.425 0.000 0.852 338 D CB 0.011 40.491 40.800 -0.533 0.000 0.947 338 D HN 0.528 nan 8.370 nan 0.000 0.494 339 Y N 0.396 120.609 120.300 -0.144 0.000 2.713 339 Y HA 0.268 4.818 4.550 -0.000 0.000 0.269 339 Y C -0.060 175.766 175.900 -0.125 0.000 1.106 339 Y CA -0.414 57.620 58.100 -0.109 0.000 1.174 339 Y CB 0.812 39.221 38.460 -0.085 0.000 1.186 339 Y HN -0.321 nan 8.280 nan 0.000 0.555 340 V N 3.492 123.344 119.914 -0.103 0.000 2.427 340 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 340 V C -1.963 174.125 176.094 -0.010 0.000 1.034 340 V CA -2.346 59.892 62.300 -0.103 0.000 0.893 340 V CB 1.478 33.088 31.823 -0.355 0.000 0.982 340 V HN 0.118 nan 8.190 nan 0.000 0.452 341 P HA 0.120 nan 4.420 nan 0.000 0.260 341 P C -0.549 176.826 177.300 0.124 0.000 1.172 341 P CA 0.337 63.499 63.100 0.102 0.000 0.760 341 P CB 0.302 32.082 31.700 0.134 0.000 0.773 348 I N 2.201 123.081 120.570 0.515 0.000 2.377 348 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 348 I C -0.180 176.260 176.117 0.539 0.000 0.987 348 I CA -0.921 60.626 61.300 0.412 0.000 1.185 348 I CB 1.344 39.569 38.000 0.374 0.000 1.341 348 I HN 0.048 nan 8.210 nan 0.000 0.455 349 I N 6.733 127.592 120.570 0.480 0.000 2.312 349 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 349 I C -1.032 175.422 176.117 0.561 0.000 1.031 349 I CA -0.224 61.404 61.300 0.547 0.000 1.293 349 I CB 0.389 38.656 38.000 0.445 0.000 1.403 349 I HN 0.473 nan 8.210 nan 0.000 0.484 350 Y N 9.171 129.735 120.300 0.439 0.000 2.563 350 Y HA 0.354 4.904 4.550 -0.000 0.000 0.351 350 Y C -2.256 173.837 175.900 0.323 0.000 1.087 350 Y CA -2.218 56.110 58.100 0.380 0.000 1.272 350 Y CB 1.029 39.820 38.460 0.552 0.000 1.095 350 Y HN 0.399 nan 8.280 nan 0.000 0.620 351 P HA -0.125 nan 4.420 nan 0.000 0.220 351 P C 1.376 178.449 177.300 -0.379 0.000 1.148 351 P CA 1.257 64.058 63.100 -0.498 0.000 0.803 351 P CB 0.515 31.829 31.700 -0.642 0.000 0.782 352 E N -0.412 119.457 120.200 -0.551 0.000 2.204 352 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 352 E C 2.189 178.731 176.600 -0.097 0.000 0.990 352 E CA 1.266 57.437 56.400 -0.382 0.000 0.821 352 E CB -0.795 28.575 29.700 -0.551 0.000 0.750 352 E HN 0.249 nan 8.360 nan 0.000 0.477 353 G N 1.514 110.312 108.800 -0.003 0.000 2.476 353 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 353 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 353 G C 1.565 176.373 174.900 -0.153 0.000 1.164 353 G CA 0.786 46.076 45.100 0.317 0.000 0.768 353 G HN 0.246 nan 8.290 nan 0.000 0.560 354 L N -0.473 120.398 121.223 -0.586 0.000 2.046 354 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 354 L C 2.490 179.232 176.870 -0.214 0.000 1.077 354 L CA 1.739 56.176 54.840 -0.672 0.000 0.747 354 L CB -1.051 40.662 42.059 -0.576 0.000 0.896 354 L HN 0.370 nan 8.230 nan 0.000 0.432 355 Y N 0.378 120.559 120.300 -0.199 0.000 2.165 355 Y HA -0.282 4.267 4.550 -0.000 0.000 0.286 355 Y C 2.254 178.112 175.900 -0.070 0.000 1.155 355 Y CA 2.195 60.229 58.100 -0.109 0.000 1.164 355 Y CB -0.223 38.179 38.460 -0.096 0.000 0.978 355 Y HN 0.317 nan 8.280 nan 0.000 0.513 356 D N -0.310 120.162 120.400 0.121 0.000 2.117 356 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 356 D C 2.063 178.330 176.300 -0.054 0.000 0.982 356 D CA 1.419 55.469 54.000 0.083 0.000 0.828 356 D CB -0.389 40.540 40.800 0.216 0.000 0.967 356 D HN 0.373 nan 8.370 nan 0.000 0.464 357 Q N 0.459 120.210 119.800 -0.081 0.000 2.084 357 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 357 Q C 2.178 178.112 176.000 -0.109 0.000 0.978 357 Q CA 0.933 56.689 55.803 -0.078 0.000 0.844 357 Q CB -0.318 28.383 28.738 -0.061 0.000 0.898 357 Q HN 0.318 nan 8.270 nan 0.000 0.426 358 I N -0.513 119.955 120.570 -0.170 0.000 2.127 358 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 358 I C 1.913 177.860 176.117 -0.282 0.000 1.075 358 I CA 1.003 62.175 61.300 -0.213 0.000 1.334 358 I CB -0.283 37.582 38.000 -0.225 0.000 1.040 358 I HN 0.301 nan 8.210 nan 0.000 0.405 359 M N -0.106 119.295 119.600 -0.331 0.000 2.213 359 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 359 M C 2.257 178.440 176.300 -0.194 0.000 1.062 359 M CA 1.423 56.548 55.300 -0.293 0.000 1.105 359 M CB -1.440 30.971 32.600 -0.316 0.000 1.385 359 M HN 0.246 nan 8.290 nan 0.000 0.417 360 R N 0.525 120.939 120.500 -0.143 0.000 2.081 360 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 360 R C 1.955 178.194 176.300 -0.101 0.000 1.131 360 R CA 1.370 57.413 56.100 -0.095 0.000 0.960 360 R CB -0.552 29.721 30.300 -0.046 0.000 0.856 360 R HN 0.263 nan 8.270 nan 0.000 0.436 361 V N 1.941 121.801 119.914 -0.090 0.000 2.307 361 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 361 V C 2.676 178.629 176.094 -0.235 0.000 1.045 361 V CA 2.171 64.453 62.300 -0.029 0.000 1.024 361 V CB -0.587 31.193 31.823 -0.072 0.000 0.651 361 V HN 0.411 nan 8.190 nan 0.000 0.449 362 K N 0.119 120.255 120.400 -0.440 0.000 2.063 362 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 362 K C 1.955 178.458 176.600 -0.162 0.000 1.048 362 K CA 2.009 58.024 56.287 -0.454 0.000 0.928 362 K CB -0.215 32.062 32.500 -0.371 0.000 0.713 362 K HN 0.500 nan 8.250 nan 0.000 0.442 363 N N 0.397 119.000 118.700 -0.161 0.000 2.251 363 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 363 N C 1.055 176.456 175.510 -0.183 0.000 1.019 363 N CA 1.238 54.213 53.050 -0.126 0.000 0.862 363 N CB 0.003 38.426 38.487 -0.107 0.000 0.992 363 N HN 0.259 nan 8.380 nan 0.000 0.429 364 D N -0.274 119.936 120.400 -0.317 0.000 2.162 364 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 364 D C -0.107 175.711 176.300 -0.803 0.000 0.967 364 D CA 1.105 54.731 54.000 -0.623 0.000 0.840 364 D CB 0.036 40.283 40.800 -0.921 0.000 0.972 364 D HN 0.303 nan 8.370 nan 0.000 0.482 365 Y N -0.144 120.127 120.300 -0.047 0.000 2.748 365 Y HA 0.275 4.825 4.550 -0.000 0.000 0.359 365 Y C -1.793 174.063 175.900 -0.074 0.000 1.030 365 Y CA -2.278 55.764 58.100 -0.097 0.000 1.169 365 Y CB 1.208 39.522 38.460 -0.243 0.000 1.127 365 Y HN -0.100 nan 8.280 nan 0.000 0.644 366 P HA -0.150 nan 4.420 nan 0.000 0.229 366 P C 0.247 177.607 177.300 0.099 0.000 1.150 366 P CA 1.226 64.413 63.100 0.146 0.000 0.765 366 P CB 0.338 32.077 31.700 0.065 0.000 0.783 367 N N -0.239 118.480 118.700 0.032 0.000 2.276 367 N HA -0.102 4.638 4.740 -0.000 0.000 0.212 367 N C 1.427 176.859 175.510 -0.130 0.000 1.127 367 N CA -0.462 52.569 53.050 -0.031 0.000 0.834 367 N CB -1.325 37.192 38.487 0.050 0.000 1.014 367 N HN 0.274 nan 8.380 nan 0.000 0.491 368 Y N 0.986 121.108 120.300 -0.297 0.000 2.352 368 Y HA 0.061 4.611 4.550 -0.001 0.000 0.292 368 Y C 1.324 177.211 175.900 -0.022 0.000 1.136 368 Y CA 0.574 58.477 58.100 -0.329 0.000 1.227 368 Y CB -0.114 38.172 38.460 -0.290 0.000 0.991 368 Y HN -0.051 nan 8.280 nan 0.000 0.545 369 K N -0.480 119.425 120.400 -0.825 0.000 10.392 369 K HA -0.362 3.958 4.320 -0.000 0.000 0.519 369 K C 0.243 176.518 176.600 -0.543 0.000 0.376 369 K CA 2.254 58.201 56.287 -0.566 0.000 1.951 369 K CB -1.270 31.138 32.500 -0.153 0.000 0.744 369 K HN 0.481 nan 8.250 nan 0.000 1.160 370 K N 0.699 120.986 120.400 -0.188 0.000 2.527 370 K HA 0.600 4.920 4.320 -0.000 0.000 0.260 370 K C -1.661 175.030 176.600 0.152 0.000 0.937 370 K CA -0.638 55.635 56.287 -0.023 0.000 0.826 370 K CB 1.682 34.167 32.500 -0.026 0.000 1.359 370 K HN 0.208 nan 8.250 nan 0.000 0.434 371 I N 3.408 124.022 120.570 0.073 0.000 2.509 371 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 371 I C -1.400 174.641 176.117 -0.127 0.000 1.020 371 I CA -0.978 60.382 61.300 0.100 0.000 1.088 371 I CB 1.598 39.698 38.000 0.165 0.000 1.267 371 I HN 0.572 nan 8.210 nan 0.000 0.430 372 Y N 5.588 125.982 120.300 0.157 0.000 2.361 372 Y HA 0.411 4.960 4.550 -0.000 0.000 0.337 372 Y C -0.062 175.905 175.900 0.111 0.000 0.965 372 Y CA -0.964 57.174 58.100 0.064 0.000 1.091 372 Y CB 1.700 40.151 38.460 -0.016 0.000 1.182 372 Y HN 0.237 nan 8.280 nan 0.000 0.450 373 I N 4.050 124.791 120.570 0.286 0.000 2.311 373 I HA 0.029 4.199 4.170 -0.000 0.000 0.297 373 I C 1.199 177.423 176.117 0.178 0.000 1.131 373 I CA 0.147 61.581 61.300 0.224 0.000 1.289 373 I CB -0.073 38.104 38.000 0.295 0.000 1.446 373 I HN 0.742 nan 8.210 nan 0.000 0.524 374 T N 2.066 116.697 114.554 0.128 0.000 3.113 374 T HA 0.182 4.532 4.350 -0.000 0.000 0.256 374 T C 0.549 175.252 174.700 0.005 0.000 1.131 374 T CA 0.241 62.347 62.100 0.009 0.000 1.074 374 T CB 0.210 69.035 68.868 -0.072 0.000 0.944 374 T HN 0.595 nan 8.240 nan 0.000 0.516 375 E N 0.661 120.849 120.200 -0.020 0.000 2.451 375 E HA 0.384 4.733 4.350 -0.000 0.000 0.295 375 E C -1.523 174.910 176.600 -0.279 0.000 0.966 375 E CA -0.653 55.711 56.400 -0.059 0.000 0.808 375 E CB 1.660 31.340 29.700 -0.033 0.000 1.242 375 E HN 0.270 nan 8.360 nan 0.000 0.412 376 N N 1.799 120.342 118.700 -0.262 0.000 2.846 376 N HA 0.516 5.256 4.740 -0.000 0.000 0.248 376 N C -1.439 174.186 175.510 0.192 0.000 1.097 376 N CA -0.210 52.708 53.050 -0.220 0.000 1.013 376 N CB 2.037 40.550 38.487 0.044 0.000 1.686 376 N HN 0.631 nan 8.380 nan 0.000 0.520 377 G N 0.953 110.028 108.800 0.457 0.000 2.356 377 G HA2 0.419 4.379 3.960 -0.000 0.000 0.294 377 G HA3 0.419 4.379 3.960 -0.000 0.000 0.294 377 G C -2.455 172.682 174.900 0.395 0.000 1.423 377 G CA -0.708 44.751 45.100 0.597 0.000 0.806 377 G HN 0.458 nan 8.290 nan 0.000 0.527 378 L N 0.820 122.077 121.223 0.056 0.000 2.376 378 L HA 0.847 5.186 4.340 -0.000 0.000 0.275 378 L C 0.321 176.879 176.870 -0.521 0.000 0.987 378 L CA -0.133 54.462 54.840 -0.408 0.000 0.828 378 L CB 1.668 43.364 42.059 -0.604 0.000 1.249 378 L HN 1.057 nan 8.230 nan 0.000 0.409 379 G N 3.755 111.932 108.800 -1.038 0.000 2.415 379 G HA2 0.607 4.567 3.960 -0.000 0.000 0.327 379 G HA3 0.607 4.567 3.960 -0.000 0.000 0.327 379 G C -1.716 172.908 174.900 -0.460 0.000 1.182 379 G CA -0.246 44.127 45.100 -1.213 0.000 0.924 379 G HN 0.756 nan 8.290 nan 0.000 0.470 380 Y N -0.518 119.516 120.300 -0.442 0.000 2.871 380 Y HA 0.735 5.285 4.550 -0.000 0.000 0.331 380 Y C -0.833 174.978 175.900 -0.147 0.000 1.378 380 Y CA -2.066 55.868 58.100 -0.278 0.000 1.079 380 Y CB 1.119 39.422 38.460 -0.263 0.000 1.441 380 Y HN 0.440 nan 8.280 nan 0.000 0.446 381 K N 2.319 122.580 120.400 -0.232 0.000 2.219 381 K HA 0.224 4.543 4.320 -0.000 0.000 0.280 381 K C -1.145 175.184 176.600 -0.451 0.000 1.104 381 K CA 0.017 56.153 56.287 -0.251 0.000 0.925 381 K CB -0.513 31.954 32.500 -0.055 0.000 1.261 381 K HN 0.566 nan 8.250 nan 0.000 0.445 382 D N 3.031 123.103 120.400 -0.547 0.000 2.455 382 D HA -0.060 4.580 4.640 -0.000 0.000 0.241 382 D C -0.451 175.819 176.300 -0.050 0.000 1.138 382 D CA 0.378 54.139 54.000 -0.399 0.000 0.877 382 D CB 0.868 41.591 40.800 -0.128 0.000 1.187 382 D HN 0.561 nan 8.370 nan 0.000 0.451 383 E N 2.379 122.576 120.200 -0.005 0.000 2.046 383 E HA 0.086 4.436 4.350 -0.000 0.000 0.279 383 E C -0.886 175.718 176.600 0.005 0.000 0.989 383 E CA -0.617 55.808 56.400 0.043 0.000 0.798 383 E CB 0.343 30.083 29.700 0.066 0.000 1.086 383 E HN 0.183 nan 8.360 nan 0.000 0.399 384 F N 6.727 126.536 119.950 -0.236 0.000 2.434 384 F HA 0.238 4.764 4.527 -0.000 0.000 0.358 384 F C -0.720 174.899 175.800 -0.301 0.000 1.136 384 F CA -0.415 57.297 58.000 -0.481 0.000 1.157 384 F CB 0.285 38.845 39.000 -0.733 0.000 1.167 384 F HN 0.173 nan 8.300 nan 0.000 0.539 385 V N 2.046 121.593 119.914 -0.613 0.000 2.888 385 V HA 0.476 4.596 4.120 -0.000 0.000 0.309 385 V C -0.605 175.174 176.094 -0.525 0.000 1.114 385 V CA -1.222 60.803 62.300 -0.460 0.000 0.940 385 V CB 1.812 33.575 31.823 -0.100 0.000 1.021 385 V HN 0.595 nan 8.190 nan 0.000 0.426 386 D N 1.960 122.108 120.400 -0.421 0.000 2.837 386 D HA -0.196 4.444 4.640 -0.000 0.000 0.230 386 D C 0.524 176.555 176.300 -0.449 0.000 1.152 386 D CA 1.423 55.242 54.000 -0.302 0.000 0.736 386 D CB -1.191 39.561 40.800 -0.081 0.000 1.084 386 D HN 1.034 nan 8.370 nan 0.000 0.429 387 N N -1.260 116.931 118.700 -0.848 0.000 2.735 387 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 387 N C -0.061 175.117 175.510 -0.552 0.000 1.083 387 N CA 1.853 54.378 53.050 -0.876 0.000 0.703 387 N CB -1.075 37.267 38.487 -0.241 0.000 1.005 387 N HN 0.678 nan 8.380 nan 0.000 0.550 388 T N -2.574 111.533 114.554 -0.745 0.000 2.658 388 T HA 0.640 4.990 4.350 -0.000 0.000 0.306 388 T C -1.785 172.620 174.700 -0.491 0.000 1.544 388 T CA -0.320 61.541 62.100 -0.398 0.000 0.991 388 T CB 1.473 70.116 68.868 -0.375 0.000 1.774 388 T HN -0.151 nan 8.240 nan 0.000 0.479 389 V N 2.053 121.737 119.914 -0.382 0.000 2.623 389 V HA 0.451 4.570 4.120 -0.000 0.000 0.304 389 V C -1.338 174.577 176.094 -0.299 0.000 1.054 389 V CA -0.761 61.374 62.300 -0.275 0.000 0.882 389 V CB 1.639 33.428 31.823 -0.058 0.000 1.002 389 V HN 0.888 nan 8.190 nan 0.000 0.424 390 Y N 3.089 123.388 120.300 -0.002 0.000 2.767 390 Y HA 0.236 4.786 4.550 -0.000 0.000 0.354 390 Y C 0.888 176.817 175.900 0.048 0.000 1.292 390 Y CA -1.366 56.742 58.100 0.012 0.000 1.749 390 Y CB -0.226 38.227 38.460 -0.012 0.000 1.841 390 Y HN 0.734 nan 8.280 nan 0.000 0.454 391 D N -1.039 119.448 120.400 0.145 0.000 2.608 391 D HA -0.034 4.605 4.640 -0.000 0.000 0.224 391 D C 0.419 176.767 176.300 0.080 0.000 1.123 391 D CA -0.007 54.096 54.000 0.172 0.000 1.030 391 D CB 0.229 41.143 40.800 0.190 0.000 1.093 391 D HN 0.408 nan 8.370 nan 0.000 0.497 392 D N 1.325 121.758 120.400 0.055 0.000 2.224 392 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 392 D C 2.043 178.305 176.300 -0.065 0.000 0.965 392 D CA 1.004 54.993 54.000 -0.019 0.000 0.852 392 D CB 0.100 40.896 40.800 -0.008 0.000 0.947 392 D HN 0.579 nan 8.370 nan 0.000 0.494 393 G N 1.150 109.900 108.800 -0.083 0.000 2.418 393 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 393 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 393 G C 1.737 176.585 174.900 -0.088 0.000 1.158 393 G CA 0.459 45.472 45.100 -0.145 0.000 0.771 393 G HN 0.192 nan 8.290 nan 0.000 0.545 394 R N 0.008 120.475 120.500 -0.055 0.000 2.090 394 R HA 0.141 4.481 4.340 -0.000 0.000 0.228 394 R C 2.498 178.814 176.300 0.026 0.000 1.110 394 R CA 0.804 56.920 56.100 0.027 0.000 0.973 394 R CB -0.326 30.028 30.300 0.090 0.000 0.869 394 R HN 0.402 nan 8.270 nan 0.000 0.440 395 I N 0.671 121.170 120.570 -0.119 0.000 2.226 395 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 395 I C 1.879 177.753 176.117 -0.405 0.000 1.100 395 I CA 1.720 62.760 61.300 -0.434 0.000 1.374 395 I CB -0.348 37.312 38.000 -0.566 0.000 1.057 395 I HN 0.305 nan 8.210 nan 0.000 0.413 396 D N -0.040 120.255 120.400 -0.174 0.000 2.144 396 D HA -0.256 4.384 4.640 -0.000 0.000 0.200 396 D C 2.107 178.453 176.300 0.078 0.000 0.978 396 D CA 1.114 55.073 54.000 -0.069 0.000 0.833 396 D CB -0.090 40.693 40.800 -0.029 0.000 0.961 396 D HN 0.364 nan 8.370 nan 0.000 0.470 397 Y N 0.330 120.654 120.300 0.040 0.000 2.133 397 Y HA -0.137 4.412 4.550 -0.000 0.000 0.287 397 Y C 2.075 178.159 175.900 0.307 0.000 1.134 397 Y CA 1.435 59.650 58.100 0.193 0.000 1.133 397 Y CB -0.503 38.050 38.460 0.155 0.000 0.987 397 Y HN -0.105 nan 8.280 nan 0.000 0.502 398 V N 1.396 121.573 119.914 0.437 0.000 2.295 398 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 398 V C 2.478 178.751 176.094 0.298 0.000 1.049 398 V CA 2.356 64.916 62.300 0.433 0.000 1.024 398 V CB -0.785 31.329 31.823 0.486 0.000 0.648 398 V HN 0.409 nan 8.190 nan 0.000 0.447 399 K N -0.169 120.326 120.400 0.158 0.000 2.044 399 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 399 K C 2.233 178.916 176.600 0.138 0.000 1.049 399 K CA 2.054 58.466 56.287 0.208 0.000 0.927 399 K CB -0.220 32.327 32.500 0.078 0.000 0.713 399 K HN 0.510 nan 8.250 nan 0.000 0.443 400 Q N -0.843 119.008 119.800 0.085 0.000 2.181 400 Q HA -0.193 4.147 4.340 -0.000 0.000 0.205 400 Q C 1.883 177.836 176.000 -0.079 0.000 0.980 400 Q CA 1.736 57.537 55.803 -0.004 0.000 0.862 400 Q CB -0.083 28.635 28.738 -0.034 0.000 0.905 400 Q HN 0.538 nan 8.270 nan 0.000 0.429 401 H N -0.364 118.689 119.070 -0.028 0.000 2.436 401 H HA 0.032 4.588 4.556 -0.000 0.000 0.294 401 H C 1.788 177.134 175.328 0.030 0.000 1.048 401 H CA 0.776 56.837 56.048 0.020 0.000 1.353 401 H CB 0.139 29.957 29.762 0.094 0.000 1.414 401 H HN 0.099 nan 8.280 nan 0.000 0.536 402 L N 0.210 121.483 121.223 0.082 0.000 2.201 402 L HA -0.120 4.219 4.340 -0.000 0.000 0.212 402 L C 1.960 178.819 176.870 -0.018 0.000 1.105 402 L CA 1.117 55.934 54.840 -0.039 0.000 0.775 402 L CB -0.159 41.866 42.059 -0.056 0.000 0.913 402 L HN 0.381 nan 8.230 nan 0.000 0.440 403 E N -0.207 119.995 120.200 0.002 0.000 2.072 403 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 403 E C 2.212 178.800 176.600 -0.020 0.000 0.985 403 E CA 1.597 57.987 56.400 -0.016 0.000 0.801 403 E CB -0.053 29.636 29.700 -0.019 0.000 0.750 403 E HN 0.473 nan 8.360 nan 0.000 0.452 404 V N -0.509 119.390 119.914 -0.025 0.000 2.515 404 V HA -0.193 3.926 4.120 -0.000 0.000 0.250 404 V C 2.166 178.322 176.094 0.103 0.000 1.058 404 V CA 1.245 63.556 62.300 0.019 0.000 1.064 404 V CB -0.729 31.085 31.823 -0.015 0.000 0.675 404 V HN 0.177 nan 8.190 nan 0.000 0.461 405 L N 0.724 121.993 121.223 0.075 0.000 2.046 405 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 405 L C 2.990 179.892 176.870 0.054 0.000 1.077 405 L CA 2.037 56.934 54.840 0.095 0.000 0.747 405 L CB -0.774 41.363 42.059 0.129 0.000 0.896 405 L HN 0.499 nan 8.230 nan 0.000 0.432 406 S N -0.250 115.448 115.700 -0.004 0.000 2.370 406 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 406 S C 1.595 176.211 174.600 0.027 0.000 1.033 406 S CA 1.700 59.883 58.200 -0.029 0.000 1.011 406 S CB -0.174 62.992 63.200 -0.057 0.000 0.852 406 S HN 0.404 nan 8.310 nan 0.000 0.457 407 D N 1.182 121.619 120.400 0.061 0.000 2.144 407 D HA 0.054 4.694 4.640 -0.000 0.000 0.200 407 D C 2.191 178.627 176.300 0.226 0.000 0.978 407 D CA 1.205 55.269 54.000 0.108 0.000 0.833 407 D CB -0.607 40.226 40.800 0.055 0.000 0.961 407 D HN 0.486 nan 8.370 nan 0.000 0.470 408 A N 0.696 123.661 122.820 0.242 0.000 1.898 408 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 408 A C 2.347 179.964 177.584 0.055 0.000 1.181 408 A CA 0.784 52.883 52.037 0.104 0.000 0.620 408 A CB -0.620 18.360 19.000 -0.033 0.000 0.819 408 A HN 0.176 nan 8.150 nan 0.000 0.442 409 I N -0.226 120.384 120.570 0.068 0.000 2.202 409 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 409 I C 2.954 179.103 176.117 0.054 0.000 1.091 409 I CA 1.033 62.369 61.300 0.060 0.000 1.368 409 I CB -0.391 37.645 38.000 0.060 0.000 1.058 409 I HN 0.336 nan 8.210 nan 0.000 0.410 410 A N 0.343 123.196 122.820 0.055 0.000 1.978 410 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 410 A C 1.704 179.323 177.584 0.058 0.000 1.170 410 A CA 1.956 54.022 52.037 0.048 0.000 0.636 410 A CB -0.515 18.509 19.000 0.041 0.000 0.810 410 A HN 0.366 nan 8.150 nan 0.000 0.448 411 D N -1.572 118.877 120.400 0.081 0.000 2.349 411 D HA 0.287 4.927 4.640 -0.000 0.000 0.224 411 D C 1.303 177.631 176.300 0.048 0.000 1.029 411 D CA 1.125 55.174 54.000 0.082 0.000 0.879 411 D CB 0.209 41.100 40.800 0.151 0.000 0.906 411 D HN 0.617 nan 8.370 nan 0.000 0.528 412 G N -0.185 108.641 108.800 0.043 0.000 2.192 412 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.193 412 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.193 412 G C 0.447 175.382 174.900 0.058 0.000 0.999 412 G CA -0.046 45.081 45.100 0.044 0.000 0.659 412 G HN 0.546 nan 8.290 nan 0.000 0.503 413 A N 0.045 122.889 122.820 0.040 0.000 2.327 413 A HA 0.677 4.997 4.320 -0.000 0.000 0.283 413 A C 0.340 177.995 177.584 0.119 0.000 1.127 413 A CA -0.018 52.062 52.037 0.071 0.000 0.810 413 A CB 0.538 19.515 19.000 -0.038 0.000 1.066 413 A HN 0.462 nan 8.150 nan 0.000 0.492 414 N N 2.182 121.009 118.700 0.211 0.000 2.968 414 N HA 0.295 5.035 4.740 -0.000 0.000 0.271 414 N C -0.992 174.578 175.510 0.101 0.000 1.174 414 N CA 0.065 53.194 53.050 0.132 0.000 1.096 414 N CB -0.066 38.460 38.487 0.065 0.000 1.403 414 N HN 0.275 nan 8.380 nan 0.000 0.522 415 V N 3.584 123.550 119.914 0.087 0.000 2.407 415 V HA 0.301 4.421 4.120 -0.000 0.000 0.278 415 V C 0.875 176.987 176.094 0.029 0.000 1.037 415 V CA -0.436 61.902 62.300 0.064 0.000 0.900 415 V CB 1.630 33.548 31.823 0.158 0.000 0.983 415 V HN 0.383 nan 8.190 nan 0.000 0.459 416 K N 2.922 123.192 120.400 -0.216 0.000 2.402 416 K HA 0.427 4.747 4.320 -0.000 0.000 0.204 416 K C 0.451 176.702 176.600 -0.582 0.000 1.056 416 K CA 0.297 56.413 56.287 -0.285 0.000 1.069 416 K CB 1.722 34.020 32.500 -0.337 0.000 0.888 416 K HN 0.827 nan 8.250 nan 0.000 0.546 417 G N 0.528 108.897 108.800 -0.718 0.000 2.547 417 G HA2 0.390 4.349 3.960 -0.000 0.000 0.291 417 G HA3 0.390 4.349 3.960 -0.000 0.000 0.291 417 G C -2.386 172.225 174.900 -0.482 0.000 1.471 417 G CA -0.665 43.809 45.100 -1.043 0.000 0.798 417 G HN 0.016 nan 8.290 nan 0.000 0.504 418 Y N 0.081 120.005 120.300 -0.627 0.000 2.396 418 Y HA 0.732 5.282 4.550 -0.000 0.000 0.332 418 Y C -1.888 173.909 175.900 -0.171 0.000 1.034 418 Y CA -1.468 56.591 58.100 -0.069 0.000 1.057 418 Y CB 1.690 40.319 38.460 0.282 0.000 1.220 418 Y HN 0.438 nan 8.280 nan 0.000 0.440 419 F N 7.695 127.440 119.950 -0.342 0.000 2.427 419 F HA 0.438 4.965 4.527 -0.000 0.000 0.348 419 F C -0.075 175.521 175.800 -0.340 0.000 1.125 419 F CA -0.788 57.072 58.000 -0.235 0.000 0.989 419 F CB 1.392 40.258 39.000 -0.224 0.000 1.165 419 F HN 0.458 nan 8.300 nan 0.000 0.442 420 I N 4.666 125.227 120.570 -0.015 0.000 2.496 420 I HA 0.071 4.240 4.170 -0.000 0.000 0.285 420 I C -0.603 175.578 176.117 0.107 0.000 1.080 420 I CA -0.287 61.024 61.300 0.020 0.000 1.404 420 I CB 0.646 38.688 38.000 0.069 0.000 1.403 420 I HN 0.685 nan 8.210 nan 0.000 0.539 421 W N 8.927 130.241 121.300 0.022 0.000 2.332 421 W HA 0.398 5.057 4.660 -0.001 0.000 0.306 421 W C -0.880 175.703 176.519 0.106 0.000 1.149 421 W CA -0.460 56.893 57.345 0.014 0.000 1.271 421 W CB 1.386 30.855 29.460 0.015 0.000 1.243 421 W HN 0.659 nan 8.180 nan 0.000 0.459 422 S N 4.341 119.792 115.700 -0.414 0.000 2.751 422 S HA 0.396 4.865 4.470 -0.000 0.000 0.310 422 S C 0.217 174.622 174.600 -0.324 0.000 1.128 422 S CA -0.885 56.867 58.200 -0.746 0.000 0.931 422 S CB 2.025 64.425 63.200 -1.333 0.000 1.177 422 S HN 0.483 nan 8.310 nan 0.000 0.530 423 L N 0.155 121.215 121.223 -0.272 0.000 1.988 423 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 423 L C 0.779 177.679 176.870 0.050 0.000 1.071 423 L CA 1.710 56.519 54.840 -0.052 0.000 0.744 423 L CB -0.601 41.449 42.059 -0.015 0.000 0.893 423 L HN 0.883 nan 8.230 nan 0.000 0.433 424 M N -1.728 117.839 119.600 -0.054 0.000 2.761 424 M HA 0.398 4.878 4.480 -0.000 0.000 0.305 424 M C -1.078 175.151 176.300 -0.119 0.000 1.235 424 M CA -0.797 54.506 55.300 0.005 0.000 0.850 424 M CB 0.465 33.068 32.600 0.005 0.000 1.744 424 M HN -0.162 nan 8.290 nan 0.000 0.480 425 D N 2.341 122.675 120.400 -0.110 0.000 2.425 425 D HA 0.415 5.054 4.640 -0.000 0.000 0.247 425 D C 0.142 176.466 176.300 0.040 0.000 1.147 425 D CA 0.180 54.132 54.000 -0.079 0.000 0.879 425 D CB 0.944 41.650 40.800 -0.157 0.000 1.179 425 D HN 0.584 nan 8.370 nan 0.000 0.456 426 V N -0.375 119.531 119.914 -0.013 0.000 3.158 426 V HA 0.576 4.695 4.120 -0.000 0.000 0.315 426 V C -0.292 175.724 176.094 -0.131 0.000 1.148 426 V CA -1.289 60.988 62.300 -0.039 0.000 1.042 426 V CB 1.565 33.235 31.823 -0.256 0.000 1.101 426 V HN 0.296 nan 8.190 nan 0.000 0.448 427 F N 1.858 121.525 119.950 -0.471 0.000 2.456 427 F HA 0.643 5.170 4.527 -0.000 0.000 0.358 427 F C 0.563 175.923 175.800 -0.733 0.000 1.095 427 F CA 0.444 57.939 58.000 -0.841 0.000 1.216 427 F CB 1.128 39.565 39.000 -0.939 0.000 1.125 427 F HN 0.829 nan 8.300 nan 0.000 0.549 428 S N 5.745 120.517 115.700 -1.547 0.000 2.475 428 S HA 0.295 4.765 4.470 -0.000 0.000 0.298 428 S C 0.254 173.878 174.600 -1.627 0.000 1.119 428 S CA -0.750 56.707 58.200 -1.237 0.000 1.085 428 S CB 0.518 63.358 63.200 -0.599 0.000 1.028 428 S HN 0.766 nan 8.310 nan 0.000 0.489 429 W N 2.841 123.614 121.300 -0.878 0.000 2.436 429 W HA 0.153 4.813 4.660 -0.000 0.000 0.284 429 W C 2.069 178.414 176.519 -0.291 0.000 1.225 429 W CA 0.586 57.564 57.345 -0.610 0.000 1.271 429 W CB -1.199 27.856 29.460 -0.676 0.000 1.114 429 W HN 0.579 nan 8.180 nan 0.000 0.559 430 S N 0.341 116.108 115.700 0.111 0.000 2.425 430 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 430 S C 0.884 175.520 174.600 0.060 0.000 1.024 430 S CA 1.099 59.417 58.200 0.196 0.000 0.951 430 S CB -0.302 63.077 63.200 0.297 0.000 0.796 430 S HN 0.305 nan 8.310 nan 0.000 0.498 431 N N 0.408 119.014 118.700 -0.156 0.000 2.238 431 N HA 0.395 5.135 4.740 -0.000 0.000 0.235 431 N C 0.782 175.974 175.510 -0.531 0.000 1.209 431 N CA 0.293 53.230 53.050 -0.189 0.000 0.879 431 N CB 1.056 39.493 38.487 -0.085 0.000 1.136 431 N HN 0.308 nan 8.380 nan 0.000 0.517 432 G N 1.421 109.536 108.800 -1.142 0.000 2.652 432 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.318 432 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.318 432 G C 0.333 174.574 174.900 -1.099 0.000 1.295 432 G CA 0.729 44.808 45.100 -1.702 0.000 0.999 432 G HN 0.386 nan 8.290 nan 0.000 0.548 433 Y N 2.184 122.117 120.300 -0.612 0.000 2.466 433 Y HA 0.236 4.786 4.550 -0.000 0.000 0.272 433 Y C 2.748 178.490 175.900 -0.264 0.000 1.169 433 Y CA 0.970 58.768 58.100 -0.503 0.000 1.285 433 Y CB 0.247 38.323 38.460 -0.641 0.000 1.078 433 Y HN 0.417 nan 8.280 nan 0.000 0.523 434 E N 1.012 121.141 120.200 -0.119 0.000 2.046 434 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 434 E C 0.681 177.236 176.600 -0.075 0.000 0.982 434 E CA 0.648 57.014 56.400 -0.055 0.000 0.800 434 E CB -0.118 29.561 29.700 -0.035 0.000 0.756 434 E HN 0.248 nan 8.360 nan 0.000 0.449 435 K N 1.858 122.198 120.400 -0.100 0.000 2.310 435 K HA 0.115 4.435 4.320 -0.000 0.000 0.290 435 K C -0.473 176.097 176.600 -0.050 0.000 1.077 435 K CA 0.001 56.240 56.287 -0.080 0.000 0.922 435 K CB 0.375 32.862 32.500 -0.023 0.000 1.057 435 K HN -0.101 nan 8.250 nan 0.000 0.479 436 R N 3.311 123.739 120.500 -0.121 0.000 2.532 436 R HA 0.239 4.579 4.340 -0.000 0.000 0.295 436 R C -0.369 175.882 176.300 -0.082 0.000 0.968 436 R CA -0.539 55.520 56.100 -0.067 0.000 0.916 436 R CB 0.953 31.167 30.300 -0.144 0.000 1.124 436 R HN 0.622 nan 8.270 nan 0.000 0.463 437 Y N -0.266 119.997 120.300 -0.061 0.000 2.448 437 Y HA 0.229 4.778 4.550 -0.000 0.000 0.257 437 Y C 1.373 177.225 175.900 -0.080 0.000 1.089 437 Y CA -0.212 57.880 58.100 -0.014 0.000 1.245 437 Y CB 0.969 39.447 38.460 0.030 0.000 1.282 437 Y HN 0.828 nan 8.280 nan 0.000 0.529 438 G N 0.379 109.190 108.800 0.020 0.000 2.664 438 G HA2 0.130 4.089 3.960 -0.000 0.000 0.242 438 G HA3 0.130 4.089 3.960 -0.000 0.000 0.242 438 G C 0.802 175.657 174.900 -0.074 0.000 1.225 438 G CA -0.244 44.822 45.100 -0.056 0.000 0.849 438 G HN 0.312 nan 8.290 nan 0.000 0.581 439 L N -0.511 120.617 121.223 -0.159 0.000 2.446 439 L HA 0.265 4.604 4.340 -0.000 0.000 0.219 439 L C -0.057 176.423 176.870 -0.650 0.000 1.116 439 L CA 0.327 54.934 54.840 -0.388 0.000 0.844 439 L CB -0.041 41.696 42.059 -0.536 0.000 0.970 439 L HN 0.268 nan 8.230 nan 0.000 0.457 440 F N -1.776 118.124 119.950 -0.083 0.000 2.477 440 F HA 0.285 4.811 4.527 -0.000 0.000 0.335 440 F C -0.088 175.705 175.800 -0.011 0.000 1.130 440 F CA -1.086 56.879 58.000 -0.059 0.000 0.948 440 F CB 0.860 39.798 39.000 -0.105 0.000 1.154 440 F HN -0.238 nan 8.300 nan 0.000 0.439 441 Y N 3.205 123.552 120.300 0.079 0.000 2.359 441 Y HA 0.514 5.064 4.550 -0.000 0.000 0.330 441 Y C -0.598 175.275 175.900 -0.046 0.000 1.143 441 Y CA -0.309 57.784 58.100 -0.011 0.000 1.318 441 Y CB 0.798 39.268 38.460 0.016 0.000 1.234 441 Y HN 0.315 nan 8.280 nan 0.000 0.522 442 V N 6.649 126.249 119.914 -0.523 0.000 2.378 442 V HA 0.110 4.230 4.120 -0.000 0.000 0.288 442 V C -0.529 175.064 176.094 -0.834 0.000 1.016 442 V CA -1.050 60.886 62.300 -0.607 0.000 0.840 442 V CB 1.386 32.676 31.823 -0.887 0.000 0.994 442 V HN 0.714 nan 8.190 nan 0.000 0.431 443 D N 4.336 124.559 120.400 -0.296 0.000 2.383 443 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 443 D C 0.837 176.987 176.300 -0.250 0.000 1.263 443 D CA -0.143 53.739 54.000 -0.196 0.000 0.936 443 D CB 0.566 41.406 40.800 0.067 0.000 1.053 443 D HN 0.393 nan 8.370 nan 0.000 0.507 444 F N 1.657 121.534 119.950 -0.121 0.000 2.373 444 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 444 F C 2.027 177.751 175.800 -0.125 0.000 1.080 444 F CA 0.773 58.693 58.000 -0.133 0.000 1.417 444 F CB -0.011 38.850 39.000 -0.231 0.000 1.070 444 F HN 0.387 nan 8.300 nan 0.000 0.546 445 D N -0.904 119.520 120.400 0.039 0.000 2.183 445 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 445 D C 2.179 178.481 176.300 0.004 0.000 0.962 445 D CA 2.001 56.006 54.000 0.008 0.000 0.849 445 D CB -0.389 40.411 40.800 0.001 0.000 0.978 445 D HN 0.365 nan 8.370 nan 0.000 0.488 446 T N -2.349 112.205 114.554 0.001 0.000 3.040 446 T HA 0.004 4.354 4.350 -0.000 0.000 0.250 446 T C 0.843 175.526 174.700 -0.028 0.000 1.058 446 T CA -0.089 62.006 62.100 -0.007 0.000 0.988 446 T CB 0.590 69.463 68.868 0.009 0.000 0.993 446 T HN -0.177 nan 8.240 nan 0.000 0.519 447 Q N 0.290 120.066 119.800 -0.040 0.000 2.452 447 Q HA -0.138 4.202 4.340 -0.000 0.000 0.248 447 Q C -0.531 175.403 176.000 -0.110 0.000 0.874 447 Q CA 0.867 56.633 55.803 -0.062 0.000 1.208 447 Q CB -1.740 26.992 28.738 -0.011 0.000 1.569 447 Q HN 0.696 nan 8.270 nan 0.000 0.579 448 E N 0.871 120.993 120.200 -0.131 0.000 2.289 448 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 448 E C 0.151 176.537 176.600 -0.356 0.000 1.032 448 E CA -0.289 55.959 56.400 -0.252 0.000 0.854 448 E CB 0.669 30.205 29.700 -0.274 0.000 1.046 448 E HN 0.050 nan 8.360 nan 0.000 0.409 449 R N 1.736 122.007 120.500 -0.382 0.000 2.457 449 R HA 0.378 4.718 4.340 -0.000 0.000 0.284 449 R C -0.997 175.082 176.300 -0.369 0.000 1.024 449 R CA -0.279 55.675 56.100 -0.243 0.000 1.025 449 R CB 0.580 30.778 30.300 -0.170 0.000 1.063 449 R HN 0.402 nan 8.270 nan 0.000 0.493 450 Y N 1.986 122.394 120.300 0.180 0.000 2.361 450 Y HA 0.315 4.865 4.550 -0.000 0.000 0.328 450 Y C -2.158 173.885 175.900 0.238 0.000 1.044 450 Y CA -2.521 55.709 58.100 0.218 0.000 1.085 450 Y CB 2.009 40.630 38.460 0.269 0.000 1.194 450 Y HN 0.515 nan 8.280 nan 0.000 0.438 451 P HA 0.116 nan 4.420 nan 0.000 0.271 451 P C -0.682 176.592 177.300 -0.042 0.000 1.216 451 P CA -0.147 62.931 63.100 -0.036 0.000 0.776 451 P CB 1.629 33.186 31.700 -0.238 0.000 0.881 452 K N 1.589 121.873 120.400 -0.193 0.000 2.399 452 K HA 0.199 4.519 4.320 -0.000 0.000 0.247 452 K C 1.562 178.170 176.600 0.013 0.000 1.036 452 K CA -0.755 55.487 56.287 -0.075 0.000 0.977 452 K CB 0.636 33.094 32.500 -0.069 0.000 1.272 452 K HN 0.285 nan 8.250 nan 0.000 0.501 453 K N 0.787 121.208 120.400 0.035 0.000 2.097 453 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 453 K C 1.891 178.622 176.600 0.218 0.000 1.049 453 K CA 1.970 58.349 56.287 0.153 0.000 0.933 453 K CB -0.065 32.500 32.500 0.108 0.000 0.717 453 K HN 0.611 nan 8.250 nan 0.000 0.442 454 S N 0.418 116.194 115.700 0.126 0.000 2.382 454 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 454 S C 2.182 176.917 174.600 0.225 0.000 1.027 454 S CA 0.970 59.289 58.200 0.200 0.000 0.991 454 S CB -0.412 62.849 63.200 0.101 0.000 0.823 454 S HN 0.395 nan 8.310 nan 0.000 0.469 455 A N 1.601 124.371 122.820 -0.082 0.000 1.972 455 A HA -0.077 4.242 4.320 -0.000 0.000 0.219 455 A C 1.927 179.531 177.584 0.033 0.000 1.169 455 A CA 1.636 53.481 52.037 -0.320 0.000 0.635 455 A CB -0.953 17.352 19.000 -1.158 0.000 0.810 455 A HN 0.701 nan 8.150 nan 0.000 0.446 456 H N -3.216 115.974 119.070 0.201 0.000 2.395 456 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 456 H C 1.688 177.182 175.328 0.276 0.000 1.070 456 H CA 1.777 58.015 56.048 0.316 0.000 1.356 456 H CB -0.202 29.709 29.762 0.248 0.000 1.401 456 H HN 0.776 nan 8.280 nan 0.000 0.524 457 W N 0.334 121.783 121.300 0.248 0.000 2.388 457 W HA -0.243 4.416 4.660 -0.001 0.000 0.294 457 W C 1.750 178.368 176.519 0.166 0.000 1.212 457 W CA 1.140 58.590 57.345 0.175 0.000 1.271 457 W CB -0.572 28.984 29.460 0.159 0.000 1.126 457 W HN 0.147 nan 8.180 nan 0.000 0.535 458 Y N 1.551 121.918 120.300 0.111 0.000 2.352 458 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 458 Y C 2.616 178.398 175.900 -0.196 0.000 1.136 458 Y CA 2.432 60.467 58.100 -0.109 0.000 1.227 458 Y CB -0.579 37.969 38.460 0.146 0.000 0.991 458 Y HN 0.019 nan 8.280 nan 0.000 0.545 459 K N 0.180 120.612 120.400 0.053 0.000 2.025 459 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 459 K C 2.352 178.831 176.600 -0.202 0.000 1.049 459 K CA 1.321 57.599 56.287 -0.015 0.000 0.933 459 K CB -0.150 32.426 32.500 0.127 0.000 0.714 459 K HN 0.000 nan 8.250 nan 0.000 0.438 460 K N 1.178 121.454 120.400 -0.206 0.000 2.057 460 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 460 K C 2.204 178.546 176.600 -0.429 0.000 1.049 460 K CA 1.169 57.303 56.287 -0.254 0.000 0.931 460 K CB -0.312 32.074 32.500 -0.189 0.000 0.714 460 K HN 0.231 nan 8.250 nan 0.000 0.440 461 L N 0.971 121.790 121.223 -0.673 0.000 1.994 461 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 461 L C 2.319 178.592 176.870 -0.996 0.000 1.071 461 L CA 2.214 56.552 54.840 -0.836 0.000 0.745 461 L CB -0.716 40.665 42.059 -1.130 0.000 0.892 461 L HN 0.164 nan 8.230 nan 0.000 0.431 462 A N -0.567 121.542 122.820 -1.184 0.000 1.883 462 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 462 A C 2.063 179.244 177.584 -0.671 0.000 1.186 462 A CA 2.033 53.215 52.037 -1.426 0.000 0.624 462 A CB -0.717 17.789 19.000 -0.823 0.000 0.822 462 A HN 0.673 nan 8.150 nan 0.000 0.444 463 E N -1.473 118.481 120.200 -0.410 0.000 2.489 463 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 463 E C 0.807 177.296 176.600 -0.184 0.000 1.057 463 E CA 0.756 57.023 56.400 -0.221 0.000 0.866 463 E CB 0.129 29.733 29.700 -0.160 0.000 0.916 463 E HN 0.524 nan 8.360 nan 0.000 0.500 464 T N -0.162 114.245 114.554 -0.244 0.000 3.010 464 T HA -0.079 4.271 4.350 -0.000 0.000 0.253 464 T C 0.151 174.756 174.700 -0.158 0.000 0.939 464 T CA -0.072 61.923 62.100 -0.175 0.000 0.910 464 T CB 0.545 69.302 68.868 -0.184 0.000 1.226 464 T HN 0.155 nan 8.240 nan 0.000 0.508 465 Q N 0.840 120.502 119.800 -0.230 0.000 2.437 465 Q HA -0.156 4.184 4.340 -0.000 0.000 0.274 465 Q C -0.707 175.221 176.000 -0.119 0.000 1.165 465 Q CA 0.451 56.183 55.803 -0.119 0.000 0.925 465 Q CB -2.816 25.966 28.738 0.073 0.000 1.327 465 Q HN 0.432 nan 8.270 nan 0.000 0.505 466 V N 1.686 121.503 119.914 -0.162 0.000 2.409 466 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 466 V C 0.604 176.623 176.094 -0.125 0.000 1.020 466 V CA -0.704 61.528 62.300 -0.114 0.000 0.848 466 V CB 1.667 33.438 31.823 -0.087 0.000 0.990 466 V HN 0.342 nan 8.190 nan 0.000 0.430 467 I N 5.199 125.728 120.570 -0.069 0.000 2.311 467 I HA 0.340 4.509 4.170 -0.000 0.000 0.297 467 I C 0.548 176.712 176.117 0.079 0.000 1.131 467 I CA 0.527 61.831 61.300 0.006 0.000 1.289 467 I CB -0.044 37.973 38.000 0.028 0.000 1.446 467 I HN 0.652 nan 8.210 nan 0.000 0.524 468 E N 0.000 120.278 120.200 0.130 0.000 2.725 468 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 468 E CA 0.000 56.502 56.400 0.170 0.000 0.976 468 E CB 0.000 29.752 29.700 0.087 0.000 0.812 468 E HN 0.000 nan 8.360 nan 0.000 0.440