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 2jg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNECAFGTKD PVYLNYHDHV WGQPLYDSKA LFKLLALESQ HAGLSWLTIL DATA SEQUENCE KKKEAYEEAF YDFEPEKVAQ MTAQDIDRLM TFPNIVHHRK KLEAIVNQAQ DATA SEQUENCE GYLKIEQAYG SFSKFLWSYV NGKPKDLQYE HASDRITVDD TATQLSKDLK DATA SEQUENCE QYGFKFLGPV TVFSFLEAAG LYDAHLKDCP SKPKHN 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 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 N N 2.708 121.374 118.700 -0.056 0.000 2.069 2 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 2 N C 1.164 176.616 175.510 -0.096 0.000 1.031 2 N CA 2.625 55.636 53.050 -0.065 0.000 0.852 2 N CB 0.108 38.580 38.487 -0.025 0.000 1.018 2 N HN 0.802 nan 8.380 nan 0.000 0.423 3 E N -0.498 119.655 120.200 -0.079 0.000 2.058 3 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 3 E C 2.023 178.509 176.600 -0.190 0.000 0.997 3 E CA 1.332 57.675 56.400 -0.095 0.000 0.801 3 E CB -0.434 29.237 29.700 -0.048 0.000 0.746 3 E HN 0.518 nan 8.360 nan 0.000 0.450 4 C N 0.463 119.656 119.300 -0.178 0.000 2.425 4 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 4 C C 2.363 177.044 174.990 -0.516 0.000 1.280 4 C CA 1.093 59.973 59.018 -0.230 0.000 1.744 4 C CB -1.002 26.765 27.740 0.044 0.000 1.989 4 C HN 0.503 nan 8.230 nan 0.000 0.491 5 A N -1.175 121.339 122.820 -0.510 0.000 2.416 5 A HA 0.422 4.742 4.320 -0.000 0.000 0.252 5 A C 0.657 178.254 177.584 0.022 0.000 1.353 5 A CA -0.179 51.638 52.037 -0.366 0.000 0.996 5 A CB -1.231 17.515 19.000 -0.424 0.000 0.961 5 A HN 0.722 nan 8.150 nan 0.000 0.523 6 F N -2.378 117.496 119.950 -0.127 0.000 3.069 6 F HA -0.287 4.240 4.527 0.001 0.000 0.285 6 F C 1.522 177.254 175.800 -0.114 0.000 0.827 6 F CA 1.143 59.072 58.000 -0.118 0.000 1.108 6 F CB -1.831 37.078 39.000 -0.152 0.000 1.252 6 F HN 0.841 nan 8.300 nan 0.000 0.483 7 G N -0.461 108.344 108.800 0.009 0.000 2.168 7 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 7 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 7 G C 0.222 175.119 174.900 -0.005 0.000 0.997 7 G CA 0.441 45.539 45.100 -0.003 0.000 0.708 7 G HN 0.623 nan 8.290 nan 0.000 0.520 8 T N 0.666 115.216 114.554 -0.007 0.000 2.832 8 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 8 T C 1.268 175.995 174.700 0.046 0.000 0.968 8 T CA -0.114 61.961 62.100 -0.041 0.000 1.107 8 T CB 1.571 70.299 68.868 -0.234 0.000 0.916 8 T HN 0.081 nan 8.240 nan 0.000 0.517 9 K N 1.179 121.601 120.400 0.036 0.000 2.334 9 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 9 K C 0.704 177.355 176.600 0.085 0.000 1.045 9 K CA 0.073 56.393 56.287 0.056 0.000 1.004 9 K CB 0.153 32.673 32.500 0.033 0.000 0.837 9 K HN 0.620 nan 8.250 nan 0.000 0.510 10 D N 3.512 123.968 120.400 0.092 0.000 2.434 10 D HA -0.028 4.612 4.640 -0.000 0.000 0.252 10 D C -1.597 174.800 176.300 0.162 0.000 1.185 10 D CA -1.144 52.922 54.000 0.109 0.000 0.886 10 D CB 1.495 42.354 40.800 0.098 0.000 1.148 10 D HN -0.044 nan 8.370 nan 0.000 0.483 11 P HA -0.080 nan 4.420 nan 0.000 0.229 11 P C 1.616 179.009 177.300 0.154 0.000 1.160 11 P CA 0.144 63.328 63.100 0.140 0.000 0.777 11 P CB 0.425 32.188 31.700 0.105 0.000 0.814 12 V N -0.575 119.424 119.914 0.142 0.000 2.343 12 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 12 V C 2.534 178.739 176.094 0.184 0.000 1.051 12 V CA 1.781 64.162 62.300 0.134 0.000 1.036 12 V CB -1.493 30.382 31.823 0.088 0.000 0.654 12 V HN 0.020 nan 8.190 nan 0.000 0.451 13 Y N 0.386 120.760 120.300 0.123 0.000 2.200 13 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 13 Y C 2.224 178.291 175.900 0.280 0.000 1.137 13 Y CA 1.554 59.769 58.100 0.192 0.000 1.163 13 Y CB -0.182 38.364 38.460 0.143 0.000 0.988 13 Y HN 0.124 nan 8.280 nan 0.000 0.518 14 L N 0.522 121.910 121.223 0.274 0.000 2.083 14 L HA -0.277 4.063 4.340 -0.000 0.000 0.209 14 L C 2.552 179.527 176.870 0.175 0.000 1.083 14 L CA 1.635 56.602 54.840 0.213 0.000 0.752 14 L CB -0.819 41.360 42.059 0.199 0.000 0.899 14 L HN 0.424 nan 8.230 nan 0.000 0.433 15 N N 0.132 118.948 118.700 0.193 0.000 2.069 15 N HA -0.301 4.438 4.740 -0.000 0.000 0.191 15 N C 2.099 177.752 175.510 0.240 0.000 1.031 15 N CA 1.849 55.056 53.050 0.261 0.000 0.852 15 N CB -0.153 38.475 38.487 0.235 0.000 1.018 15 N HN 0.338 nan 8.380 nan 0.000 0.423 16 Y N 1.510 121.837 120.300 0.044 0.000 2.145 16 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 16 Y C 2.787 178.702 175.900 0.025 0.000 1.145 16 Y CA 2.156 60.276 58.100 0.035 0.000 1.148 16 Y CB -1.015 37.437 38.460 -0.014 0.000 0.981 16 Y HN 0.263 nan 8.280 nan 0.000 0.507 17 H N -0.416 118.523 119.070 -0.219 0.000 2.387 17 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 17 H C 1.097 176.427 175.328 0.003 0.000 1.090 17 H CA 2.032 57.985 56.048 -0.158 0.000 1.332 17 H CB -0.108 29.594 29.762 -0.101 0.000 1.386 17 H HN 0.393 nan 8.280 nan 0.000 0.516 18 D N -0.550 119.742 120.400 -0.180 0.000 2.194 18 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 18 D C 1.314 177.232 176.300 -0.636 0.000 0.964 18 D CA 0.939 54.679 54.000 -0.434 0.000 0.846 18 D CB -0.020 40.469 40.800 -0.519 0.000 0.962 18 D HN 0.589 nan 8.370 nan 0.000 0.490 19 H N -1.449 117.590 119.070 -0.052 0.000 3.233 19 H HA 0.317 4.873 4.556 -0.000 0.000 0.263 19 H C 1.054 176.357 175.328 -0.042 0.000 1.168 19 H CA 0.157 56.186 56.048 -0.032 0.000 1.159 19 H CB 1.515 31.285 29.762 0.013 0.000 1.593 19 H HN -0.033 nan 8.280 nan 0.000 0.580 20 V N -1.277 118.611 119.914 -0.043 0.000 3.442 20 V HA 0.018 4.138 4.120 -0.000 0.000 0.205 20 V C 0.041 176.026 176.094 -0.181 0.000 1.320 20 V CA -0.267 61.984 62.300 -0.083 0.000 1.306 20 V CB 0.535 32.336 31.823 -0.036 0.000 1.267 20 V HN 0.219 nan 8.190 nan 0.000 0.538 21 W N 2.595 123.511 121.300 -0.640 0.000 2.443 21 W HA 0.414 5.074 4.660 -0.000 0.000 0.335 21 W C 1.320 177.717 176.519 -0.203 0.000 1.382 21 W CA 1.697 58.712 57.345 -0.550 0.000 1.305 21 W CB -0.011 29.041 29.460 -0.679 0.000 1.283 21 W HN 0.618 nan 8.180 nan 0.000 0.567 22 G N 3.399 111.799 108.800 -0.668 0.000 2.179 22 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 22 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 22 G C 0.243 175.032 174.900 -0.185 0.000 0.977 22 G CA 0.067 44.835 45.100 -0.553 0.000 0.641 22 G HN 0.497 nan 8.290 nan 0.000 0.533 23 Q N 0.915 120.632 119.800 -0.137 0.000 2.295 23 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 23 Q C -2.438 173.524 176.000 -0.064 0.000 0.976 23 Q CA -1.869 53.890 55.803 -0.074 0.000 0.923 23 Q CB 0.974 29.682 28.738 -0.050 0.000 1.185 23 Q HN 0.215 nan 8.270 nan 0.000 0.410 24 P HA -0.068 nan 4.420 nan 0.000 0.258 24 P C -0.712 176.503 177.300 -0.142 0.000 1.172 24 P CA 0.067 63.145 63.100 -0.038 0.000 0.762 24 P CB 0.213 31.932 31.700 0.032 0.000 0.764 25 L N 5.344 126.501 121.223 -0.110 0.000 2.294 25 L HA 0.338 4.678 4.340 -0.000 0.000 0.283 25 L C -0.387 176.508 176.870 0.041 0.000 1.015 25 L CA -0.177 54.654 54.840 -0.016 0.000 0.831 25 L CB 0.717 42.796 42.059 0.034 0.000 1.217 25 L HN 0.314 nan 8.230 nan 0.000 0.420 26 Y N 0.849 121.266 120.300 0.196 0.000 2.444 26 Y HA 0.273 4.823 4.550 0.000 0.000 0.249 26 Y C 0.494 176.496 175.900 0.171 0.000 1.134 26 Y CA -0.570 57.586 58.100 0.092 0.000 1.261 26 Y CB 0.315 38.652 38.460 -0.205 0.000 1.143 26 Y HN 0.607 nan 8.280 nan 0.000 0.523 27 D N -0.551 120.035 120.400 0.310 0.000 2.317 27 D HA 0.112 4.752 4.640 -0.000 0.000 0.252 27 D C 1.013 177.531 176.300 0.362 0.000 1.174 27 D CA 0.322 54.492 54.000 0.284 0.000 0.866 27 D CB 1.245 42.183 40.800 0.230 0.000 1.127 27 D HN -0.039 nan 8.370 nan 0.000 0.467 28 S N 3.156 119.090 115.700 0.390 0.000 2.359 28 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 28 S C 1.611 176.610 174.600 0.663 0.000 1.039 28 S CA 1.153 59.689 58.200 0.560 0.000 1.042 28 S CB -0.102 63.399 63.200 0.502 0.000 0.915 28 S HN 0.554 nan 8.310 nan 0.000 0.439 29 K N 1.112 121.789 120.400 0.462 0.000 2.097 29 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 29 K C 2.377 179.198 176.600 0.368 0.000 1.050 29 K CA 1.073 57.575 56.287 0.358 0.000 0.938 29 K CB -0.277 32.356 32.500 0.222 0.000 0.718 29 K HN 0.339 nan 8.250 nan 0.000 0.442 30 A N 1.340 124.354 122.820 0.323 0.000 1.930 30 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 30 A C 2.101 179.867 177.584 0.304 0.000 1.175 30 A CA 1.079 53.273 52.037 0.263 0.000 0.627 30 A CB -0.546 18.584 19.000 0.217 0.000 0.815 30 A HN 0.134 nan 8.150 nan 0.000 0.443 31 L N -1.914 119.563 121.223 0.423 0.000 2.042 31 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 31 L C 2.467 179.685 176.870 0.580 0.000 1.076 31 L CA 1.766 56.926 54.840 0.534 0.000 0.749 31 L CB -0.570 41.840 42.059 0.585 0.000 0.893 31 L HN 0.522 nan 8.230 nan 0.000 0.432 32 F N 1.026 121.265 119.950 0.482 0.000 2.095 32 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 32 F C 2.613 178.443 175.800 0.050 0.000 1.104 32 F CA 1.951 60.091 58.000 0.233 0.000 1.232 32 F CB -0.247 38.723 39.000 -0.050 0.000 0.987 32 F HN -0.090 nan 8.300 nan 0.000 0.475 33 K N 0.177 120.516 120.400 -0.103 0.000 2.026 33 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 33 K C 2.199 178.513 176.600 -0.475 0.000 1.048 33 K CA 1.807 57.798 56.287 -0.492 0.000 0.929 33 K CB -0.554 31.812 32.500 -0.223 0.000 0.713 33 K HN 0.401 nan 8.250 nan 0.000 0.439 34 L N 1.153 122.321 121.223 -0.092 0.000 2.046 34 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 34 L C 2.260 179.165 176.870 0.058 0.000 1.077 34 L CA 1.120 56.005 54.840 0.075 0.000 0.747 34 L CB -0.451 41.768 42.059 0.267 0.000 0.896 34 L HN 0.259 nan 8.230 nan 0.000 0.432 35 L N -0.427 120.761 121.223 -0.059 0.000 2.012 35 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 35 L C 2.529 179.204 176.870 -0.325 0.000 1.073 35 L CA 2.124 56.722 54.840 -0.402 0.000 0.748 35 L CB -1.018 40.633 42.059 -0.680 0.000 0.891 35 L HN 0.283 nan 8.230 nan 0.000 0.431 36 A N -0.643 121.871 122.820 -0.510 0.000 1.883 36 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 36 A C 2.270 179.638 177.584 -0.360 0.000 1.186 36 A CA 2.101 53.835 52.037 -0.504 0.000 0.624 36 A CB -0.952 17.601 19.000 -0.745 0.000 0.822 36 A HN 0.498 nan 8.150 nan 0.000 0.444 37 L N -1.094 119.882 121.223 -0.411 0.000 2.093 37 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 37 L C 2.614 179.524 176.870 0.066 0.000 1.085 37 L CA 1.610 56.291 54.840 -0.266 0.000 0.755 37 L CB -0.451 41.458 42.059 -0.250 0.000 0.904 37 L HN 0.455 nan 8.230 nan 0.000 0.435 38 E N 0.462 120.723 120.200 0.103 0.000 2.118 38 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 38 E C 2.232 178.904 176.600 0.120 0.000 0.992 38 E CA 1.561 58.027 56.400 0.110 0.000 0.804 38 E CB -0.082 29.654 29.700 0.060 0.000 0.741 38 E HN 0.465 nan 8.360 nan 0.000 0.458 39 S N -0.502 115.216 115.700 0.030 0.000 2.469 39 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 39 S C 1.541 176.179 174.600 0.063 0.000 0.998 39 S CA 0.699 58.938 58.200 0.066 0.000 0.957 39 S CB -0.168 63.052 63.200 0.033 0.000 0.764 39 S HN 0.216 nan 8.310 nan 0.000 0.514 40 Q N 0.268 120.073 119.800 0.009 0.000 2.424 40 Q HA 0.113 4.453 4.340 -0.000 0.000 0.204 40 Q C 1.579 177.649 176.000 0.117 0.000 0.933 40 Q CA 0.589 56.373 55.803 -0.031 0.000 0.929 40 Q CB -0.568 28.038 28.738 -0.220 0.000 1.037 40 Q HN 0.884 nan 8.270 nan 0.000 0.511 41 H N 0.935 120.080 119.070 0.126 0.000 2.387 41 H HA 0.053 4.609 4.556 -0.000 0.000 0.299 41 H C 0.320 175.715 175.328 0.110 0.000 1.090 41 H CA 0.402 56.568 56.048 0.197 0.000 1.332 41 H CB 0.341 30.228 29.762 0.209 0.000 1.386 41 H HN 0.212 nan 8.280 nan 0.000 0.516 42 A N 0.457 123.384 122.820 0.178 0.000 2.572 42 A HA 0.159 4.479 4.320 -0.000 0.000 0.256 42 A C 1.514 179.143 177.584 0.074 0.000 1.041 42 A CA 0.911 52.988 52.037 0.066 0.000 0.790 42 A CB -1.087 17.972 19.000 0.100 0.000 0.947 42 A HN 0.881 nan 8.150 nan 0.000 0.518 43 G N 1.180 109.997 108.800 0.029 0.000 2.143 43 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 43 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 43 G C -0.083 174.865 174.900 0.080 0.000 0.991 43 G CA 0.681 45.810 45.100 0.049 0.000 0.689 43 G HN 1.041 nan 8.290 nan 0.000 0.522 44 L N -0.021 121.279 121.223 0.129 0.000 2.359 44 L HA 0.721 5.061 4.340 -0.000 0.000 0.256 44 L C 0.845 177.856 176.870 0.235 0.000 1.026 44 L CA -0.668 54.265 54.840 0.156 0.000 0.828 44 L CB 2.073 44.226 42.059 0.157 0.000 1.406 44 L HN 0.316 nan 8.230 nan 0.000 0.413 45 S N -1.017 114.776 115.700 0.155 0.000 2.580 45 S HA 0.060 4.530 4.470 -0.000 0.000 0.274 45 S C 0.731 175.415 174.600 0.141 0.000 1.329 45 S CA -0.593 57.705 58.200 0.164 0.000 1.036 45 S CB 0.775 64.007 63.200 0.053 0.000 0.919 45 S HN 0.840 nan 8.310 nan 0.000 0.515 46 W N 2.526 123.743 121.300 -0.139 0.000 2.342 46 W HA -0.164 4.495 4.660 -0.001 0.000 0.297 46 W C 1.463 177.857 176.519 -0.208 0.000 1.213 46 W CA 0.585 57.681 57.345 -0.416 0.000 1.251 46 W CB -0.204 29.006 29.460 -0.417 0.000 1.136 46 W HN 0.764 nan 8.180 nan 0.000 0.526 47 L N 1.414 122.583 121.223 -0.090 0.000 2.043 47 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 47 L C 2.438 179.186 176.870 -0.203 0.000 1.075 47 L CA 2.597 57.358 54.840 -0.131 0.000 0.752 47 L CB -1.259 40.796 42.059 -0.008 0.000 0.891 47 L HN -0.175 nan 8.230 nan 0.000 0.432 48 T N -0.306 114.158 114.554 -0.150 0.000 2.699 48 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 48 T C 1.881 176.468 174.700 -0.189 0.000 1.036 48 T CA 1.725 63.755 62.100 -0.116 0.000 1.147 48 T CB -0.176 68.668 68.868 -0.040 0.000 0.862 48 T HN 0.170 nan 8.240 nan 0.000 0.446 49 I N 0.740 121.076 120.570 -0.389 0.000 2.353 49 I HA 0.024 4.194 4.170 -0.000 0.000 0.248 49 I C 2.322 178.089 176.117 -0.584 0.000 1.119 49 I CA 0.870 61.853 61.300 -0.528 0.000 1.417 49 I CB -1.384 36.087 38.000 -0.882 0.000 1.078 49 I HN 0.265 nan 8.210 nan 0.000 0.421 50 L N 0.587 121.345 121.223 -0.775 0.000 2.042 50 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 50 L C 2.432 179.161 176.870 -0.235 0.000 1.076 50 L CA 1.470 55.982 54.840 -0.547 0.000 0.749 50 L CB -0.504 41.246 42.059 -0.514 0.000 0.893 50 L HN 0.216 nan 8.230 nan 0.000 0.432 51 K N -0.054 120.243 120.400 -0.173 0.000 2.365 51 K HA -0.100 4.220 4.320 -0.000 0.000 0.199 51 K C 1.576 178.162 176.600 -0.023 0.000 1.045 51 K CA 0.798 57.043 56.287 -0.070 0.000 0.962 51 K CB 0.068 32.536 32.500 -0.053 0.000 0.759 51 K HN 0.300 nan 8.250 nan 0.000 0.469 52 K N 0.566 120.963 120.400 -0.006 0.000 2.358 52 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 52 K C 1.529 178.270 176.600 0.235 0.000 1.025 52 K CA -0.046 56.308 56.287 0.112 0.000 1.104 52 K CB 0.434 33.055 32.500 0.202 0.000 0.855 52 K HN 0.008 nan 8.250 nan 0.000 0.531 53 K N 2.148 122.616 120.400 0.113 0.000 2.044 53 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 53 K C 1.437 178.178 176.600 0.235 0.000 1.049 53 K CA 1.664 58.038 56.287 0.145 0.000 0.927 53 K CB 0.149 32.656 32.500 0.011 0.000 0.713 53 K HN 0.151 nan 8.250 nan 0.000 0.443 54 E N -0.367 119.928 120.200 0.159 0.000 2.150 54 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 54 E C 1.950 178.656 176.600 0.176 0.000 0.985 54 E CA 0.860 57.353 56.400 0.154 0.000 0.814 54 E CB -0.066 29.695 29.700 0.101 0.000 0.752 54 E HN 0.453 nan 8.360 nan 0.000 0.466 55 A N 0.662 123.585 122.820 0.172 0.000 1.902 55 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 55 A C 1.833 179.497 177.584 0.132 0.000 1.181 55 A CA 1.168 53.319 52.037 0.190 0.000 0.623 55 A CB -0.784 18.285 19.000 0.114 0.000 0.818 55 A HN 0.244 nan 8.150 nan 0.000 0.443 56 Y N 0.347 120.764 120.300 0.195 0.000 2.165 56 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 56 Y C 2.501 178.523 175.900 0.202 0.000 1.155 56 Y CA 1.923 60.187 58.100 0.273 0.000 1.164 56 Y CB -0.315 38.398 38.460 0.423 0.000 0.978 56 Y HN 0.446 nan 8.280 nan 0.000 0.513 57 E N -0.095 120.345 120.200 0.400 0.000 2.085 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 57 E C 1.995 178.608 176.600 0.023 0.000 0.994 57 E CA 1.511 58.067 56.400 0.261 0.000 0.801 57 E CB -0.170 29.694 29.700 0.274 0.000 0.743 57 E HN 0.587 nan 8.360 nan 0.000 0.453 58 E N 0.144 120.344 120.200 0.001 0.000 2.150 58 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 58 E C 1.970 178.283 176.600 -0.478 0.000 0.985 58 E CA 0.702 57.042 56.400 -0.099 0.000 0.814 58 E CB -0.002 29.780 29.700 0.137 0.000 0.752 58 E HN 0.212 nan 8.360 nan 0.000 0.466 59 A N 0.270 122.650 122.820 -0.733 0.000 1.970 59 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 59 A C 1.061 177.918 177.584 -1.213 0.000 1.170 59 A CA 0.790 52.047 52.037 -1.301 0.000 0.645 59 A CB -0.003 18.184 19.000 -1.355 0.000 0.816 59 A HN 0.157 nan 8.150 nan 0.000 0.447 60 F N -2.352 117.248 119.950 -0.583 0.000 2.881 60 F HA 0.385 4.911 4.527 -0.001 0.000 0.343 60 F C -0.478 175.122 175.800 -0.333 0.000 1.233 60 F CA -0.888 56.785 58.000 -0.545 0.000 1.262 60 F CB -0.109 38.368 39.000 -0.872 0.000 0.980 60 F HN 0.199 nan 8.300 nan 0.000 0.506 61 Y N -0.163 120.035 120.300 -0.170 0.000 3.491 61 Y HA -0.332 4.218 4.550 0.000 0.000 0.215 61 Y C 0.949 176.838 175.900 -0.019 0.000 1.219 61 Y CA 0.590 58.639 58.100 -0.084 0.000 1.485 61 Y CB -1.998 36.420 38.460 -0.069 0.000 1.450 61 Y HN 0.375 nan 8.280 nan 0.000 0.603 62 D N -1.407 119.055 120.400 0.103 0.000 2.945 62 D HA -0.272 4.368 4.640 -0.000 0.000 0.225 62 D C 0.331 176.851 176.300 0.367 0.000 1.158 62 D CA 1.621 55.756 54.000 0.225 0.000 0.805 62 D CB -1.412 39.501 40.800 0.189 0.000 1.098 62 D HN 0.547 nan 8.370 nan 0.000 0.426 63 F N -2.218 117.874 119.950 0.237 0.000 3.100 63 F HA -0.292 4.235 4.527 -0.000 0.000 0.283 63 F C 0.827 176.753 175.800 0.209 0.000 0.900 63 F CA 1.092 59.257 58.000 0.274 0.000 1.010 63 F CB -1.582 37.546 39.000 0.213 0.000 1.029 63 F HN 0.135 nan 8.300 nan 0.000 0.637 64 E N 1.620 121.934 120.200 0.190 0.000 2.220 64 E HA 0.142 4.492 4.350 -0.000 0.000 0.272 64 E C -1.488 175.007 176.600 -0.174 0.000 1.099 64 E CA -1.601 54.805 56.400 0.010 0.000 0.907 64 E CB 0.794 30.500 29.700 0.010 0.000 1.022 64 E HN -0.042 nan 8.360 nan 0.000 0.428 65 P HA -0.186 nan 4.420 nan 0.000 0.215 65 P C 0.622 177.670 177.300 -0.419 0.000 1.153 65 P CA 1.057 63.694 63.100 -0.771 0.000 0.853 65 P CB 0.272 31.057 31.700 -1.526 0.000 0.788 66 E N 0.036 120.063 120.200 -0.289 0.000 2.118 66 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 66 E C 1.747 178.214 176.600 -0.222 0.000 0.992 66 E CA 1.280 57.562 56.400 -0.198 0.000 0.804 66 E CB -0.281 29.337 29.700 -0.137 0.000 0.741 66 E HN 0.424 nan 8.360 nan 0.000 0.458 67 K N 0.187 120.423 120.400 -0.274 0.000 2.098 67 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 67 K C 2.293 178.709 176.600 -0.306 0.000 1.051 67 K CA 0.702 56.720 56.287 -0.448 0.000 0.957 67 K CB -0.027 32.028 32.500 -0.743 0.000 0.738 67 K HN -0.088 nan 8.250 nan 0.000 0.447 68 V N 1.886 121.735 119.914 -0.108 0.000 2.343 68 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 68 V C 2.368 178.462 176.094 0.000 0.000 1.051 68 V CA 2.052 64.395 62.300 0.071 0.000 1.036 68 V CB -0.724 31.175 31.823 0.127 0.000 0.654 68 V HN 0.351 nan 8.190 nan 0.000 0.451 69 A N -0.993 121.765 122.820 -0.104 0.000 2.024 69 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 69 A C 2.105 179.652 177.584 -0.062 0.000 1.164 69 A CA 1.403 53.381 52.037 -0.099 0.000 0.643 69 A CB -0.329 18.584 19.000 -0.144 0.000 0.806 69 A HN 0.548 nan 8.150 nan 0.000 0.451 70 Q N -0.810 118.947 119.800 -0.072 0.000 2.425 70 Q HA 0.175 4.515 4.340 -0.000 0.000 0.204 70 Q C 0.343 176.334 176.000 -0.014 0.000 0.933 70 Q CA 0.079 55.848 55.803 -0.056 0.000 0.939 70 Q CB -0.122 28.560 28.738 -0.094 0.000 1.044 70 Q HN 0.712 nan 8.270 nan 0.000 0.513 71 M N 1.086 120.700 119.600 0.023 0.000 2.252 71 M HA 0.016 4.496 4.480 -0.000 0.000 0.333 71 M C 0.673 176.994 176.300 0.035 0.000 1.111 71 M CA 0.551 55.885 55.300 0.056 0.000 1.140 71 M CB 0.606 33.270 32.600 0.107 0.000 1.538 71 M HN -0.014 nan 8.290 nan 0.000 0.448 72 T N -1.244 113.325 114.554 0.026 0.000 2.858 72 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 72 T C 0.875 175.585 174.700 0.016 0.000 1.052 72 T CA -0.467 61.643 62.100 0.018 0.000 1.009 72 T CB 1.304 70.178 68.868 0.009 0.000 1.241 72 T HN 0.620 nan 8.240 nan 0.000 0.542 73 A N -0.257 122.572 122.820 0.015 0.000 1.986 73 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 73 A C 2.343 179.928 177.584 0.002 0.000 1.171 73 A CA 2.242 54.287 52.037 0.013 0.000 0.640 73 A CB -1.270 17.738 19.000 0.013 0.000 0.811 73 A HN 0.923 nan 8.150 nan 0.000 0.451 74 Q N -0.358 119.440 119.800 -0.002 0.000 2.084 74 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 74 Q C 1.443 177.427 176.000 -0.025 0.000 0.978 74 Q CA 1.796 57.592 55.803 -0.011 0.000 0.844 74 Q CB -0.129 28.604 28.738 -0.009 0.000 0.898 74 Q HN 0.689 nan 8.270 nan 0.000 0.426 75 D N 0.245 120.628 120.400 -0.029 0.000 2.097 75 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 75 D C 1.884 178.134 176.300 -0.083 0.000 0.989 75 D CA 1.014 54.973 54.000 -0.068 0.000 0.827 75 D CB 0.012 40.774 40.800 -0.064 0.000 0.966 75 D HN 0.307 nan 8.370 nan 0.000 0.456 76 I N 1.879 122.427 120.570 -0.036 0.000 2.226 76 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 76 I C 1.893 178.000 176.117 -0.016 0.000 1.100 76 I CA 1.168 62.459 61.300 -0.014 0.000 1.374 76 I CB -1.071 36.950 38.000 0.034 0.000 1.057 76 I HN -0.084 nan 8.210 nan 0.000 0.413 77 D N 0.515 120.905 120.400 -0.017 0.000 2.116 77 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 77 D C 2.309 178.589 176.300 -0.033 0.000 0.998 77 D CA 1.210 55.198 54.000 -0.020 0.000 0.836 77 D CB -0.288 40.501 40.800 -0.019 0.000 0.951 77 D HN 0.306 nan 8.370 nan 0.000 0.449 78 R N 0.340 120.814 120.500 -0.043 0.000 2.075 78 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 78 R C 2.375 178.657 176.300 -0.029 0.000 1.126 78 R CA 0.703 56.777 56.100 -0.042 0.000 0.963 78 R CB -0.269 29.997 30.300 -0.057 0.000 0.858 78 R HN 0.192 nan 8.270 nan 0.000 0.435 79 L N 0.378 121.560 121.223 -0.069 0.000 2.275 79 L HA -0.100 4.239 4.340 -0.000 0.000 0.215 79 L C 2.204 179.125 176.870 0.085 0.000 1.119 79 L CA 0.430 55.234 54.840 -0.059 0.000 0.790 79 L CB -0.226 41.689 42.059 -0.241 0.000 0.919 79 L HN 0.281 nan 8.230 nan 0.000 0.443 80 M N -0.347 119.269 119.600 0.027 0.000 2.539 80 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 80 M C 1.572 177.663 176.300 -0.349 0.000 1.069 80 M CA 1.331 56.620 55.300 -0.019 0.000 1.081 80 M CB -1.067 31.517 32.600 -0.026 0.000 1.412 80 M HN 0.359 nan 8.290 nan 0.000 0.482 81 T N -4.552 109.862 114.554 -0.232 0.000 3.288 81 T HA 0.211 4.561 4.350 -0.000 0.000 0.293 81 T C -0.175 174.475 174.700 -0.083 0.000 1.008 81 T CA -0.552 61.358 62.100 -0.316 0.000 0.929 81 T CB -0.610 68.144 68.868 -0.190 0.000 1.152 81 T HN 0.041 nan 8.240 nan 0.000 0.517 82 F N 3.845 123.764 119.950 -0.051 0.000 2.467 82 F HA 0.471 4.998 4.527 -0.001 0.000 0.362 82 F C -2.481 173.383 175.800 0.106 0.000 1.090 82 F CA -2.350 55.643 58.000 -0.012 0.000 1.202 82 F CB 0.797 39.741 39.000 -0.093 0.000 1.113 82 F HN -0.039 nan 8.300 nan 0.000 0.541 83 P HA 0.054 nan 4.420 nan 0.000 0.268 83 P C -0.490 176.725 177.300 -0.142 0.000 1.205 83 P CA 0.479 63.446 63.100 -0.221 0.000 0.771 83 P CB 0.456 31.952 31.700 -0.340 0.000 0.858 84 N N 0.339 119.004 118.700 -0.059 0.000 2.776 84 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 84 N C -0.580 174.853 175.510 -0.129 0.000 1.112 84 N CA 1.003 54.009 53.050 -0.074 0.000 0.733 84 N CB -1.702 36.751 38.487 -0.057 0.000 1.097 84 N HN 0.491 nan 8.380 nan 0.000 0.558 85 I N -4.318 116.105 120.570 -0.244 0.000 2.957 85 I HA 0.691 4.861 4.170 -0.000 0.000 0.310 85 I C 0.144 175.951 176.117 -0.515 0.000 1.063 85 I CA -1.265 59.740 61.300 -0.491 0.000 1.033 85 I CB 1.842 39.415 38.000 -0.712 0.000 1.230 85 I HN -0.215 nan 8.210 nan 0.000 0.447 86 V N 2.908 122.699 119.914 -0.204 0.000 2.455 86 V HA 0.118 4.238 4.120 -0.000 0.000 0.273 86 V C -0.151 175.878 176.094 -0.109 0.000 1.045 86 V CA -0.118 62.108 62.300 -0.124 0.000 0.976 86 V CB -0.068 31.817 31.823 0.103 0.000 0.993 86 V HN 0.650 nan 8.190 nan 0.000 0.475 87 H N 3.988 123.128 119.070 0.117 0.000 2.799 87 H HA 0.224 4.780 4.556 -0.000 0.000 0.225 87 H C 0.135 175.538 175.328 0.125 0.000 1.904 87 H CA -0.152 55.955 56.048 0.099 0.000 1.344 87 H CB -0.371 29.422 29.762 0.052 0.000 1.744 87 H HN 0.629 nan 8.280 nan 0.000 0.542 88 H N 1.875 121.016 119.070 0.119 0.000 2.638 88 H HA 0.156 4.713 4.556 0.002 0.000 0.303 88 H C 1.140 176.498 175.328 0.050 0.000 1.034 88 H CA -0.528 55.568 56.048 0.081 0.000 1.225 88 H CB 0.418 30.216 29.762 0.060 0.000 1.394 88 H HN 0.486 nan 8.280 nan 0.000 0.477 89 R N 3.551 124.113 120.500 0.103 0.000 2.083 89 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 89 R C 1.481 177.862 176.300 0.135 0.000 1.137 89 R CA 1.285 57.450 56.100 0.109 0.000 0.951 89 R CB 0.248 30.576 30.300 0.046 0.000 0.851 89 R HN 0.409 nan 8.270 nan 0.000 0.434 90 K N 0.650 121.171 120.400 0.202 0.000 2.147 90 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 90 K C 2.001 178.416 176.600 -0.309 0.000 1.049 90 K CA 1.317 57.681 56.287 0.128 0.000 0.936 90 K CB -0.081 32.660 32.500 0.403 0.000 0.722 90 K HN 0.296 nan 8.250 nan 0.000 0.446 91 K N 0.764 120.939 120.400 -0.374 0.000 2.057 91 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 91 K C 2.282 178.723 176.600 -0.264 0.000 1.049 91 K CA 0.944 56.816 56.287 -0.692 0.000 0.931 91 K CB -0.116 32.067 32.500 -0.528 0.000 0.714 91 K HN 0.055 nan 8.250 nan 0.000 0.440 92 L N 0.815 122.035 121.223 -0.006 0.000 2.027 92 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 92 L C 2.211 179.150 176.870 0.117 0.000 1.074 92 L CA 1.341 56.279 54.840 0.163 0.000 0.745 92 L CB -0.477 41.745 42.059 0.272 0.000 0.898 92 L HN 0.218 nan 8.230 nan 0.000 0.433 93 E N 0.420 120.659 120.200 0.066 0.000 2.130 93 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 93 E C 2.288 178.897 176.600 0.016 0.000 0.998 93 E CA 1.236 57.670 56.400 0.056 0.000 0.806 93 E CB -0.208 29.527 29.700 0.059 0.000 0.738 93 E HN 0.510 nan 8.360 nan 0.000 0.459 94 A N 1.100 123.885 122.820 -0.059 0.000 1.940 94 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 94 A C 2.161 179.713 177.584 -0.054 0.000 1.176 94 A CA 1.157 53.169 52.037 -0.042 0.000 0.631 94 A CB -0.587 18.337 19.000 -0.127 0.000 0.814 94 A HN 0.162 nan 8.150 nan 0.000 0.446 95 I N -0.449 120.046 120.570 -0.125 0.000 2.226 95 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 95 I C 2.315 178.415 176.117 -0.028 0.000 1.100 95 I CA 1.135 62.330 61.300 -0.174 0.000 1.374 95 I CB -0.275 37.384 38.000 -0.569 0.000 1.057 95 I HN 0.168 nan 8.210 nan 0.000 0.413 96 V N 1.024 120.948 119.914 0.018 0.000 2.295 96 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 96 V C 2.159 178.240 176.094 -0.021 0.000 1.049 96 V CA 1.898 64.227 62.300 0.049 0.000 1.024 96 V CB -0.842 31.030 31.823 0.083 0.000 0.648 96 V HN 0.466 nan 8.190 nan 0.000 0.447 97 N N 0.127 118.807 118.700 -0.033 0.000 2.166 97 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 97 N C 1.947 177.310 175.510 -0.245 0.000 1.019 97 N CA 1.516 54.515 53.050 -0.084 0.000 0.856 97 N CB -0.255 38.219 38.487 -0.022 0.000 0.993 97 N HN 0.619 nan 8.380 nan 0.000 0.426 98 Q N 0.748 120.409 119.800 -0.232 0.000 2.061 98 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 98 Q C 2.207 177.974 176.000 -0.388 0.000 0.984 98 Q CA 1.718 57.229 55.803 -0.488 0.000 0.846 98 Q CB -0.193 28.543 28.738 -0.003 0.000 0.902 98 Q HN 0.386 nan 8.270 nan 0.000 0.421 99 A N 0.996 123.758 122.820 -0.096 0.000 1.902 99 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 99 A C 1.994 179.368 177.584 -0.350 0.000 1.181 99 A CA 1.599 53.390 52.037 -0.410 0.000 0.623 99 A CB -0.501 18.333 19.000 -0.276 0.000 0.818 99 A HN 0.370 nan 8.150 nan 0.000 0.443 100 Q N -0.764 118.889 119.800 -0.244 0.000 2.096 100 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 100 Q C 2.193 178.079 176.000 -0.191 0.000 0.982 100 Q CA 1.285 56.983 55.803 -0.175 0.000 0.850 100 Q CB -0.467 28.203 28.738 -0.114 0.000 0.901 100 Q HN 0.685 nan 8.270 nan 0.000 0.422 101 G N 0.004 108.572 108.800 -0.387 0.000 2.402 101 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 101 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 101 G C 1.181 176.009 174.900 -0.120 0.000 1.162 101 G CA 0.684 45.574 45.100 -0.349 0.000 0.777 101 G HN 0.427 nan 8.290 nan 0.000 0.539 102 Y N 1.095 121.136 120.300 -0.430 0.000 2.128 102 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 102 Y C 2.571 178.305 175.900 -0.277 0.000 1.154 102 Y CA 1.419 59.272 58.100 -0.413 0.000 1.149 102 Y CB -0.129 37.847 38.460 -0.808 0.000 0.976 102 Y HN 0.101 nan 8.280 nan 0.000 0.505 103 L N 0.164 121.413 121.223 0.042 0.000 2.083 103 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 103 L C 2.381 179.243 176.870 -0.013 0.000 1.083 103 L CA 1.672 56.527 54.840 0.026 0.000 0.752 103 L CB -0.549 41.505 42.059 -0.010 0.000 0.899 103 L HN 0.210 nan 8.230 nan 0.000 0.433 104 K N 0.228 120.628 120.400 0.000 0.000 2.057 104 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 104 K C 2.075 178.687 176.600 0.020 0.000 1.050 104 K CA 1.177 57.509 56.287 0.075 0.000 0.935 104 K CB -0.120 32.498 32.500 0.197 0.000 0.715 104 K HN 0.224 nan 8.250 nan 0.000 0.439 105 I N 1.454 121.903 120.570 -0.202 0.000 2.179 105 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 105 I C 2.164 178.203 176.117 -0.129 0.000 1.088 105 I CA 1.397 62.441 61.300 -0.428 0.000 1.357 105 I CB -0.186 37.389 38.000 -0.709 0.000 1.051 105 I HN 0.216 nan 8.210 nan 0.000 0.409 106 E N 0.188 120.306 120.200 -0.137 0.000 2.150 106 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 106 E C 2.174 178.783 176.600 0.016 0.000 0.985 106 E CA 0.732 57.097 56.400 -0.058 0.000 0.814 106 E CB -0.055 29.574 29.700 -0.119 0.000 0.752 106 E HN 0.475 nan 8.360 nan 0.000 0.466 107 Q N 0.123 119.938 119.800 0.025 0.000 2.084 107 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 107 Q C 2.039 178.094 176.000 0.091 0.000 0.978 107 Q CA 1.452 57.288 55.803 0.054 0.000 0.844 107 Q CB -0.237 28.536 28.738 0.058 0.000 0.898 107 Q HN 0.253 nan 8.270 nan 0.000 0.426 108 A N -1.492 121.410 122.820 0.137 0.000 2.021 108 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 108 A C 1.394 179.141 177.584 0.272 0.000 1.163 108 A CA 0.845 53.007 52.037 0.208 0.000 0.676 108 A CB -0.094 19.082 19.000 0.293 0.000 0.818 108 A HN 0.367 nan 8.150 nan 0.000 0.453 109 Y N -2.117 118.236 120.300 0.088 0.000 2.540 109 Y HA 0.373 4.923 4.550 -0.000 0.000 0.257 109 Y C 1.514 177.464 175.900 0.082 0.000 1.090 109 Y CA 0.340 58.510 58.100 0.116 0.000 1.242 109 Y CB 0.900 39.491 38.460 0.219 0.000 1.325 109 Y HN 0.444 nan 8.280 nan 0.000 0.544 110 G N 0.430 109.260 108.800 0.051 0.000 2.812 110 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 110 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 110 G C 0.243 175.160 174.900 0.028 0.000 1.275 110 G CA 0.257 45.348 45.100 -0.014 0.000 0.769 110 G HN 0.720 nan 8.290 nan 0.000 0.527 111 S N -0.647 115.107 115.700 0.091 0.000 2.614 111 S HA 0.633 5.103 4.470 -0.000 0.000 0.288 111 S C 0.415 175.162 174.600 0.245 0.000 1.137 111 S CA 0.440 58.724 58.200 0.140 0.000 0.992 111 S CB 1.202 64.481 63.200 0.132 0.000 1.026 111 S HN 1.024 nan 8.310 nan 0.000 0.486 112 F N 4.533 124.433 119.950 -0.083 0.000 2.134 112 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 112 F C 2.506 178.427 175.800 0.201 0.000 1.097 112 F CA 2.241 60.176 58.000 -0.108 0.000 1.264 112 F CB -0.568 38.128 39.000 -0.506 0.000 1.001 112 F HN 0.667 nan 8.300 nan 0.000 0.479 113 S N 0.046 115.901 115.700 0.259 0.000 2.359 113 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 113 S C 2.160 177.000 174.600 0.400 0.000 1.035 113 S CA 1.759 60.157 58.200 0.330 0.000 1.018 113 S CB -0.376 63.058 63.200 0.390 0.000 0.876 113 S HN 0.492 nan 8.310 nan 0.000 0.448 114 K N -0.406 120.207 120.400 0.356 0.000 2.097 114 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 114 K C 1.862 178.744 176.600 0.469 0.000 1.049 114 K CA 1.501 58.027 56.287 0.398 0.000 0.933 114 K CB -0.404 32.281 32.500 0.309 0.000 0.717 114 K HN 0.492 nan 8.250 nan 0.000 0.442 115 F N 1.912 122.024 119.950 0.269 0.000 2.069 115 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 115 F C 1.851 177.641 175.800 -0.018 0.000 1.113 115 F CA 1.478 59.450 58.000 -0.046 0.000 1.214 115 F CB -0.148 38.767 39.000 -0.141 0.000 0.978 115 F HN -0.109 nan 8.300 nan 0.000 0.474 116 L N -1.496 119.791 121.223 0.106 0.000 2.027 116 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 116 L C 2.307 179.136 176.870 -0.068 0.000 1.074 116 L CA 1.542 56.329 54.840 -0.089 0.000 0.745 116 L CB -0.984 40.876 42.059 -0.332 0.000 0.898 116 L HN 0.256 nan 8.230 nan 0.000 0.433 117 W N 0.323 121.636 121.300 0.022 0.000 2.421 117 W HA -0.190 4.470 4.660 0.000 0.000 0.270 117 W C 3.000 179.535 176.519 0.027 0.000 1.233 117 W CA 1.347 58.712 57.345 0.034 0.000 1.226 117 W CB -0.390 29.128 29.460 0.096 0.000 1.121 117 W HN 0.259 nan 8.180 nan 0.000 0.579 118 S N -1.022 114.777 115.700 0.164 0.000 2.419 118 S HA -0.284 4.186 4.470 -0.000 0.000 0.235 118 S C 1.473 175.989 174.600 -0.140 0.000 1.019 118 S CA 1.127 59.313 58.200 -0.024 0.000 0.982 118 S CB -1.016 62.058 63.200 -0.210 0.000 0.789 118 S HN 0.376 nan 8.310 nan 0.000 0.490 119 Y N 1.814 122.013 120.300 -0.169 0.000 2.509 119 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 119 Y C 2.036 177.885 175.900 -0.085 0.000 1.133 119 Y CA 0.798 58.799 58.100 -0.165 0.000 1.283 119 Y CB 0.051 38.374 38.460 -0.229 0.000 1.001 119 Y HN 0.412 nan 8.280 nan 0.000 0.555 120 V N -3.710 116.248 119.914 0.074 0.000 3.085 120 V HA 0.307 4.427 4.120 -0.000 0.000 0.345 120 V C 0.108 176.271 176.094 0.115 0.000 1.397 120 V CA -0.550 61.804 62.300 0.090 0.000 1.165 120 V CB -0.526 31.343 31.823 0.077 0.000 1.153 120 V HN 0.415 nan 8.190 nan 0.000 0.495 121 N N 1.618 120.369 118.700 0.083 0.000 2.725 121 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 121 N C 1.264 176.855 175.510 0.134 0.000 1.103 121 N CA 1.448 54.542 53.050 0.074 0.000 0.707 121 N CB -1.497 37.010 38.487 0.033 0.000 1.043 121 N HN 1.522 nan 8.380 nan 0.000 0.553 122 G N -0.565 108.392 108.800 0.261 0.000 2.179 122 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 122 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 122 G C -0.081 174.971 174.900 0.253 0.000 0.977 122 G CA 1.170 46.434 45.100 0.274 0.000 0.641 122 G HN 0.896 nan 8.290 nan 0.000 0.533 123 K N -0.707 119.893 120.400 0.334 0.000 2.508 123 K HA 0.679 4.999 4.320 -0.000 0.000 0.260 123 K C -3.389 173.425 176.600 0.357 0.000 0.949 123 K CA -2.348 54.111 56.287 0.286 0.000 0.834 123 K CB 2.558 35.124 32.500 0.109 0.000 1.365 123 K HN -0.057 nan 8.250 nan 0.000 0.437 124 P HA -0.066 nan 4.420 nan 0.000 0.264 124 P C -1.220 176.013 177.300 -0.112 0.000 1.183 124 P CA -0.059 63.113 63.100 0.120 0.000 0.763 124 P CB 0.468 32.167 31.700 -0.002 0.000 0.807 125 K N 3.195 123.529 120.400 -0.110 0.000 2.273 125 K HA 0.088 4.408 4.320 -0.000 0.000 0.287 125 K C -0.336 176.063 176.600 -0.334 0.000 1.089 125 K CA -0.402 55.753 56.287 -0.220 0.000 0.909 125 K CB 0.064 32.408 32.500 -0.261 0.000 1.123 125 K HN 0.349 nan 8.250 nan 0.000 0.473 126 D N 5.231 125.414 120.400 -0.362 0.000 2.338 126 D HA 0.017 4.657 4.640 -0.000 0.000 0.255 126 D C 0.938 177.042 176.300 -0.326 0.000 1.237 126 D CA -0.077 53.727 54.000 -0.326 0.000 0.883 126 D CB 0.780 41.422 40.800 -0.263 0.000 1.087 126 D HN 0.581 nan 8.370 nan 0.000 0.485 127 L N 3.000 123.963 121.223 -0.433 0.000 2.552 127 L HA -0.030 4.310 4.340 -0.000 0.000 0.227 127 L C 1.142 177.648 176.870 -0.607 0.000 1.146 127 L CA 0.171 54.618 54.840 -0.655 0.000 0.858 127 L CB -0.458 40.962 42.059 -1.066 0.000 0.969 127 L HN 0.535 nan 8.230 nan 0.000 0.451 128 Q N -1.309 118.288 119.800 -0.338 0.000 2.457 128 Q HA -0.240 4.100 4.340 -0.000 0.000 0.283 128 Q C -0.792 175.179 176.000 -0.047 0.000 1.234 128 Q CA 0.398 56.114 55.803 -0.146 0.000 0.877 128 Q CB -1.725 26.953 28.738 -0.101 0.000 1.250 128 Q HN 0.356 nan 8.270 nan 0.000 0.481 129 Y N 0.254 120.565 120.300 0.018 0.000 2.480 129 Y HA 0.018 4.568 4.550 -0.000 0.000 0.338 129 Y C 1.628 177.515 175.900 -0.021 0.000 1.220 129 Y CA 0.158 58.270 58.100 0.021 0.000 1.430 129 Y CB 0.468 38.958 38.460 0.050 0.000 1.311 129 Y HN 0.107 nan 8.280 nan 0.000 0.575 130 E N 0.238 120.501 120.200 0.105 0.000 2.391 130 E HA 0.079 4.429 4.350 -0.000 0.000 0.206 130 E C -0.449 175.925 176.600 -0.377 0.000 0.851 130 E CA 0.142 56.439 56.400 -0.172 0.000 1.059 130 E CB 0.536 30.060 29.700 -0.294 0.000 1.065 130 E HN 0.534 nan 8.360 nan 0.000 0.512 131 H N -0.905 118.188 119.070 0.038 0.000 2.622 131 H HA 0.385 4.940 4.556 -0.000 0.000 0.363 131 H C 0.465 175.741 175.328 -0.088 0.000 1.151 131 H CA -0.114 55.922 56.048 -0.020 0.000 1.184 131 H CB 2.023 31.771 29.762 -0.024 0.000 1.643 131 H HN 0.042 nan 8.280 nan 0.000 0.531 132 A N 1.992 124.814 122.820 0.003 0.000 1.978 132 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 132 A C 2.131 179.644 177.584 -0.117 0.000 1.170 132 A CA 1.920 53.884 52.037 -0.121 0.000 0.636 132 A CB -0.591 18.316 19.000 -0.155 0.000 0.810 132 A HN 0.699 nan 8.150 nan 0.000 0.448 133 S N -0.159 115.513 115.700 -0.048 0.000 2.515 133 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 133 S C 0.968 175.514 174.600 -0.090 0.000 0.987 133 S CA 1.009 59.173 58.200 -0.060 0.000 0.936 133 S CB -0.318 62.852 63.200 -0.049 0.000 0.766 133 S HN 0.509 nan 8.310 nan 0.000 0.528 134 D N 1.766 122.095 120.400 -0.117 0.000 2.264 134 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 134 D C 0.719 176.765 176.300 -0.424 0.000 0.966 134 D CA 0.534 54.434 54.000 -0.168 0.000 0.864 134 D CB -0.150 40.611 40.800 -0.066 0.000 0.933 134 D HN 0.492 nan 8.370 nan 0.000 0.499 135 R N 1.034 121.193 120.500 -0.569 0.000 2.442 135 R HA 0.271 4.611 4.340 -0.000 0.000 0.291 135 R C 0.742 176.952 176.300 -0.150 0.000 1.069 135 R CA -0.118 55.632 56.100 -0.584 0.000 1.022 135 R CB 0.920 31.035 30.300 -0.308 0.000 0.976 135 R HN 0.173 nan 8.270 nan 0.000 0.443 136 I N -1.137 119.432 120.570 -0.000 0.000 2.918 136 I HA 0.364 4.534 4.170 -0.000 0.000 0.316 136 I C 1.034 177.017 176.117 -0.224 0.000 1.001 136 I CA -0.696 60.554 61.300 -0.083 0.000 1.142 136 I CB 1.839 39.790 38.000 -0.081 0.000 1.356 136 I HN 0.575 nan 8.210 nan 0.000 0.524 137 T N -0.388 113.924 114.554 -0.404 0.000 3.003 137 T HA 0.368 4.718 4.350 -0.000 0.000 0.261 137 T C 0.139 174.332 174.700 -0.846 0.000 1.003 137 T CA -0.218 61.612 62.100 -0.450 0.000 0.917 137 T CB 0.171 68.942 68.868 -0.160 0.000 1.084 137 T HN 0.553 nan 8.240 nan 0.000 0.522 138 V N 1.837 121.158 119.914 -0.988 0.000 3.204 138 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 138 V C -2.220 173.636 176.094 -0.396 0.000 1.328 138 V CA -0.519 61.383 62.300 -0.664 0.000 1.035 138 V CB 2.527 34.216 31.823 -0.224 0.000 1.095 138 V HN 0.673 nan 8.190 nan 0.000 0.442 139 D N 1.616 122.023 120.400 0.010 0.000 2.759 139 D HA 0.304 4.944 4.640 -0.000 0.000 0.321 139 D C 0.300 176.685 176.300 0.141 0.000 1.267 139 D CA 0.138 54.214 54.000 0.127 0.000 0.933 139 D CB 1.300 42.276 40.800 0.294 0.000 1.431 139 D HN 0.446 nan 8.370 nan 0.000 0.504 140 D N -0.753 119.719 120.400 0.121 0.000 2.117 140 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 140 D C 1.518 177.887 176.300 0.115 0.000 0.982 140 D CA 2.161 56.217 54.000 0.094 0.000 0.828 140 D CB 0.096 40.939 40.800 0.072 0.000 0.967 140 D HN 0.392 nan 8.370 nan 0.000 0.464 141 T N -0.434 114.216 114.554 0.160 0.000 2.708 141 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 141 T C 1.955 176.709 174.700 0.091 0.000 1.037 141 T CA 1.472 63.669 62.100 0.161 0.000 1.146 141 T CB -0.540 68.460 68.868 0.220 0.000 0.865 141 T HN 0.273 nan 8.240 nan 0.000 0.435 142 A N 1.127 124.019 122.820 0.121 0.000 1.933 142 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 142 A C 2.542 180.141 177.584 0.024 0.000 1.175 142 A CA 2.028 54.090 52.037 0.042 0.000 0.628 142 A CB -1.183 17.946 19.000 0.215 0.000 0.814 142 A HN 0.471 nan 8.150 nan 0.000 0.444 143 T N -0.649 113.942 114.554 0.062 0.000 2.708 143 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 143 T C 2.135 176.850 174.700 0.026 0.000 1.037 143 T CA 1.786 63.908 62.100 0.037 0.000 1.146 143 T CB -0.222 68.670 68.868 0.041 0.000 0.865 143 T HN 0.550 nan 8.240 nan 0.000 0.435 144 Q N 0.634 120.462 119.800 0.046 0.000 2.084 144 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 144 Q C 2.110 178.134 176.000 0.039 0.000 0.978 144 Q CA 1.113 56.958 55.803 0.069 0.000 0.844 144 Q CB -0.683 28.128 28.738 0.122 0.000 0.898 144 Q HN 0.411 nan 8.270 nan 0.000 0.426 145 L N -0.111 121.057 121.223 -0.092 0.000 2.046 145 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 145 L C 2.281 179.044 176.870 -0.180 0.000 1.077 145 L CA 2.356 56.983 54.840 -0.354 0.000 0.747 145 L CB -1.320 40.337 42.059 -0.670 0.000 0.896 145 L HN 0.319 nan 8.230 nan 0.000 0.432 146 S N -0.666 114.969 115.700 -0.108 0.000 2.359 146 S HA -0.269 4.201 4.470 -0.000 0.000 0.223 146 S C 2.113 176.709 174.600 -0.006 0.000 1.039 146 S CA 1.790 59.955 58.200 -0.058 0.000 1.042 146 S CB -0.277 62.907 63.200 -0.025 0.000 0.915 146 S HN 0.560 nan 8.310 nan 0.000 0.439 147 K N 0.325 120.735 120.400 0.017 0.000 2.063 147 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 147 K C 1.873 178.522 176.600 0.081 0.000 1.048 147 K CA 1.670 57.985 56.287 0.046 0.000 0.928 147 K CB -0.394 32.133 32.500 0.045 0.000 0.713 147 K HN 0.434 nan 8.250 nan 0.000 0.442 148 D N 1.032 121.499 120.400 0.110 0.000 2.117 148 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 148 D C 1.990 178.476 176.300 0.310 0.000 0.982 148 D CA 0.896 55.030 54.000 0.224 0.000 0.828 148 D CB -0.209 40.789 40.800 0.330 0.000 0.967 148 D HN 0.119 nan 8.370 nan 0.000 0.464 149 L N 0.601 121.919 121.223 0.159 0.000 2.093 149 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 149 L C 2.452 179.501 176.870 0.298 0.000 1.085 149 L CA 0.942 55.823 54.840 0.068 0.000 0.755 149 L CB -0.323 41.493 42.059 -0.406 0.000 0.904 149 L HN -0.006 nan 8.230 nan 0.000 0.435 150 K N -0.182 120.334 120.400 0.193 0.000 2.103 150 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 150 K C 2.111 178.811 176.600 0.167 0.000 1.048 150 K CA 1.217 57.618 56.287 0.191 0.000 0.930 150 K CB 0.093 32.658 32.500 0.107 0.000 0.716 150 K HN 0.275 nan 8.250 nan 0.000 0.444 151 Q N -0.588 119.276 119.800 0.106 0.000 2.291 151 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 151 Q C 1.056 176.976 176.000 -0.134 0.000 0.970 151 Q CA 1.260 57.032 55.803 -0.051 0.000 0.876 151 Q CB 0.017 28.657 28.738 -0.164 0.000 0.935 151 Q HN 0.510 nan 8.270 nan 0.000 0.455 152 Y N -1.081 119.333 120.300 0.190 0.000 2.457 152 Y HA 0.269 4.819 4.550 -0.000 0.000 0.263 152 Y C 1.491 177.486 175.900 0.157 0.000 1.164 152 Y CA 0.450 58.664 58.100 0.190 0.000 1.274 152 Y CB 0.715 39.331 38.460 0.260 0.000 1.097 152 Y HN 0.201 nan 8.280 nan 0.000 0.523 153 G N -0.705 108.259 108.800 0.272 0.000 2.163 153 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.213 153 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.213 153 G C 0.028 175.001 174.900 0.121 0.000 0.991 153 G CA -0.680 44.504 45.100 0.139 0.000 0.653 153 G HN 0.185 nan 8.290 nan 0.000 0.518 154 F N 1.466 121.489 119.950 0.121 0.000 2.563 154 F HA 0.484 5.011 4.527 -0.000 0.000 0.363 154 F C 1.235 177.096 175.800 0.103 0.000 1.123 154 F CA 0.498 58.563 58.000 0.107 0.000 1.307 154 F CB 0.668 39.728 39.000 0.101 0.000 1.115 154 F HN -0.090 nan 8.300 nan 0.000 0.592 155 K N 1.966 122.531 120.400 0.274 0.000 2.443 155 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 155 K C -0.724 176.089 176.600 0.355 0.000 0.972 155 K CA -1.012 55.436 56.287 0.269 0.000 0.833 155 K CB 2.027 34.691 32.500 0.273 0.000 1.317 155 K HN 0.486 nan 8.250 nan 0.000 0.441 156 F N 0.527 120.511 119.950 0.057 0.000 3.057 156 F HA -0.233 4.293 4.527 -0.001 0.000 0.287 156 F C -0.370 175.441 175.800 0.019 0.000 0.834 156 F CA 0.453 58.469 58.000 0.027 0.000 1.147 156 F CB -1.048 37.955 39.000 0.005 0.000 1.245 156 F HN 0.380 nan 8.300 nan 0.000 0.509 157 L N -0.087 121.205 121.223 0.114 0.000 2.529 157 L HA 0.483 4.823 4.340 -0.000 0.000 0.246 157 L C 0.977 177.854 176.870 0.012 0.000 1.394 157 L CA -0.106 54.768 54.840 0.057 0.000 0.906 157 L CB 0.712 42.802 42.059 0.051 0.000 1.170 157 L HN 0.171 nan 8.230 nan 0.000 0.501 158 G N 0.659 109.452 108.800 -0.011 0.000 2.653 158 G HA2 0.265 4.225 3.960 -0.000 0.000 0.265 158 G HA3 0.265 4.225 3.960 -0.000 0.000 0.265 158 G C -1.833 173.065 174.900 -0.003 0.000 1.237 158 G CA -0.866 44.222 45.100 -0.021 0.000 0.946 158 G HN 0.213 nan 8.290 nan 0.000 0.522 159 P HA -0.128 nan 4.420 nan 0.000 0.215 159 P C 2.112 179.450 177.300 0.064 0.000 1.157 159 P CA 0.837 63.953 63.100 0.026 0.000 0.874 159 P CB 0.032 31.741 31.700 0.016 0.000 0.790 160 V N -0.677 119.257 119.914 0.034 0.000 2.343 160 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 160 V C 2.312 178.466 176.094 0.100 0.000 1.051 160 V CA 2.528 64.858 62.300 0.050 0.000 1.036 160 V CB -1.788 30.026 31.823 -0.015 0.000 0.654 160 V HN 0.205 nan 8.190 nan 0.000 0.451 161 T N -0.091 114.495 114.554 0.054 0.000 2.746 161 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 161 T C 1.961 176.714 174.700 0.088 0.000 1.039 161 T CA 1.588 63.724 62.100 0.059 0.000 1.142 161 T CB -0.215 68.674 68.868 0.035 0.000 0.866 161 T HN 0.281 nan 8.240 nan 0.000 0.444 162 V N 1.038 120.989 119.914 0.063 0.000 2.407 162 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 162 V C 1.966 178.096 176.094 0.060 0.000 1.055 162 V CA 1.508 63.836 62.300 0.046 0.000 1.049 162 V CB -0.745 31.056 31.823 -0.037 0.000 0.662 162 V HN 0.428 nan 8.190 nan 0.000 0.455 163 F N 0.885 120.811 119.950 -0.040 0.000 2.126 163 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 163 F C 2.774 178.560 175.800 -0.023 0.000 1.096 163 F CA 1.955 59.927 58.000 -0.047 0.000 1.255 163 F CB -0.363 38.659 39.000 0.036 0.000 0.997 163 F HN 0.121 nan 8.300 nan 0.000 0.479 164 S N -0.232 115.607 115.700 0.231 0.000 2.370 164 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 164 S C 2.069 176.680 174.600 0.018 0.000 1.033 164 S CA 1.560 59.859 58.200 0.165 0.000 1.011 164 S CB -0.959 62.329 63.200 0.147 0.000 0.852 164 S HN 0.505 nan 8.310 nan 0.000 0.457 165 F N 2.118 121.984 119.950 -0.140 0.000 2.102 165 F HA -0.008 4.519 4.527 0.000 0.000 0.298 165 F C 1.793 177.389 175.800 -0.340 0.000 1.105 165 F CA 1.473 59.353 58.000 -0.201 0.000 1.239 165 F CB -0.572 38.319 39.000 -0.182 0.000 0.991 165 F HN 0.196 nan 8.300 nan 0.000 0.474 166 L N 0.245 121.062 121.223 -0.677 0.000 2.042 166 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 166 L C 2.458 178.792 176.870 -0.893 0.000 1.076 166 L CA 1.953 56.182 54.840 -1.018 0.000 0.749 166 L CB -0.835 40.454 42.059 -1.284 0.000 0.893 166 L HN 0.232 nan 8.230 nan 0.000 0.432 167 E N -0.073 119.711 120.200 -0.694 0.000 2.072 167 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 167 E C 2.316 178.385 176.600 -0.884 0.000 0.985 167 E CA 1.097 57.117 56.400 -0.634 0.000 0.801 167 E CB -0.171 29.345 29.700 -0.307 0.000 0.750 167 E HN 0.508 nan 8.360 nan 0.000 0.452 168 A N 1.419 123.865 122.820 -0.624 0.000 1.902 168 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 168 A C 2.296 179.576 177.584 -0.506 0.000 1.181 168 A CA 1.623 53.376 52.037 -0.474 0.000 0.623 168 A CB -0.428 18.546 19.000 -0.044 0.000 0.818 168 A HN 0.271 nan 8.150 nan 0.000 0.443 169 A N -1.994 120.419 122.820 -0.678 0.000 2.238 169 A HA 0.409 4.729 4.320 -0.000 0.000 0.208 169 A C 1.821 179.110 177.584 -0.492 0.000 1.177 169 A CA 1.203 52.876 52.037 -0.606 0.000 0.804 169 A CB -0.910 17.498 19.000 -0.985 0.000 0.823 169 A HN 1.896 nan 8.150 nan 0.000 0.482 170 G N -1.509 106.972 108.800 -0.530 0.000 2.162 170 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 170 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 170 G C 0.679 175.393 174.900 -0.309 0.000 0.976 170 G CA 0.605 45.501 45.100 -0.341 0.000 0.655 170 G HN 0.383 nan 8.290 nan 0.000 0.533 171 L N -0.751 120.072 121.223 -0.667 0.000 2.141 171 L HA 0.225 4.565 4.340 -0.000 0.000 0.209 171 L C 1.114 177.821 176.870 -0.270 0.000 1.094 171 L CA 1.243 55.589 54.840 -0.823 0.000 0.763 171 L CB -0.246 41.105 42.059 -1.180 0.000 0.908 171 L HN 0.317 nan 8.230 nan 0.000 0.437 172 Y N -0.708 119.274 120.300 -0.530 0.000 2.360 172 Y HA 0.354 4.904 4.550 -0.000 0.000 0.337 172 Y C -0.206 175.441 175.900 -0.420 0.000 1.039 172 Y CA -2.515 55.318 58.100 -0.446 0.000 1.109 172 Y CB 0.966 39.108 38.460 -0.530 0.000 1.201 172 Y HN -0.119 nan 8.280 nan 0.000 0.458 173 D N 2.182 122.476 120.400 -0.177 0.000 2.412 173 D HA 0.448 5.088 4.640 -0.000 0.000 0.224 173 D C 0.036 176.240 176.300 -0.160 0.000 1.093 173 D CA -0.214 53.701 54.000 -0.141 0.000 0.850 173 D CB 1.095 41.936 40.800 0.069 0.000 1.046 173 D HN 0.583 nan 8.370 nan 0.000 0.507 174 A N 4.316 127.011 122.820 -0.207 0.000 2.423 174 A HA 0.080 4.399 4.320 -0.000 0.000 0.246 174 A C 0.623 178.392 177.584 0.309 0.000 1.278 174 A CA -0.290 51.822 52.037 0.125 0.000 0.903 174 A CB -0.221 18.988 19.000 0.349 0.000 0.997 174 A HN 0.612 nan 8.150 nan 0.000 0.510 175 H N 0.321 119.511 119.070 0.201 0.000 2.790 175 H HA 0.177 4.733 4.556 0.000 0.000 0.358 175 H C 0.147 175.610 175.328 0.224 0.000 1.103 175 H CA 0.443 56.673 56.048 0.304 0.000 1.426 175 H CB 0.679 30.546 29.762 0.176 0.000 1.424 175 H HN 0.255 nan 8.280 nan 0.000 0.599 176 L N 2.248 123.665 121.223 0.323 0.000 2.452 176 L HA 0.004 4.344 4.340 -0.000 0.000 0.267 176 L C 2.045 178.994 176.870 0.133 0.000 1.188 176 L CA -0.085 54.869 54.840 0.189 0.000 0.821 176 L CB 0.563 42.681 42.059 0.098 0.000 1.102 176 L HN 0.629 nan 8.230 nan 0.000 0.470 177 K N 0.907 121.349 120.400 0.071 0.000 2.074 177 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 177 K C 0.707 177.321 176.600 0.023 0.000 1.048 177 K CA 1.894 58.202 56.287 0.036 0.000 0.926 177 K CB 0.155 32.657 32.500 0.003 0.000 0.713 177 K HN 0.644 nan 8.250 nan 0.000 0.444 178 D N 0.134 120.545 120.400 0.018 0.000 2.342 178 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 178 D C -0.341 175.976 176.300 0.030 0.000 1.101 178 D CA 0.025 54.032 54.000 0.012 0.000 0.837 178 D CB -0.233 40.566 40.800 -0.002 0.000 0.938 178 D HN 0.181 nan 8.370 nan 0.000 0.508 179 C N 1.914 121.252 119.300 0.064 0.000 2.632 179 C HA 0.157 4.617 4.460 -0.000 0.000 0.415 179 C C -0.865 174.143 174.990 0.030 0.000 1.332 179 C CA -1.492 57.584 59.018 0.096 0.000 1.874 179 C CB 0.707 28.587 27.740 0.233 0.000 2.596 179 C HN 0.117 nan 8.230 nan 0.000 0.590 180 P HA -0.052 nan 4.420 nan 0.000 0.221 180 P C 1.137 178.383 177.300 -0.090 0.000 1.145 180 P CA 1.268 64.356 63.100 -0.021 0.000 0.795 180 P CB 0.117 31.819 31.700 0.004 0.000 0.775 181 S N -1.392 114.224 115.700 -0.140 0.000 2.556 181 S HA 0.049 4.519 4.470 -0.000 0.000 0.216 181 S C 0.788 175.000 174.600 -0.646 0.000 0.970 181 S CA -0.302 57.680 58.200 -0.364 0.000 0.912 181 S CB -0.420 62.518 63.200 -0.437 0.000 0.790 181 S HN 0.149 nan 8.310 nan 0.000 0.504 182 K N 3.712 123.852 120.400 -0.435 0.000 2.412 182 K HA 0.098 4.418 4.320 -0.000 0.000 0.284 182 K C -2.556 173.862 176.600 -0.303 0.000 1.046 182 K CA -1.482 54.588 56.287 -0.362 0.000 0.999 182 K CB 0.415 32.863 32.500 -0.087 0.000 0.941 182 K HN 0.039 nan 8.250 nan 0.000 0.474 183 P HA 0.049 nan 4.420 nan 0.000 0.274 183 P C -1.219 175.763 177.300 -0.531 0.000 1.231 183 P CA -0.396 62.489 63.100 -0.360 0.000 0.790 183 P CB 0.750 32.268 31.700 -0.304 0.000 0.951 184 K N 2.415 122.581 120.400 -0.390 0.000 2.322 184 K HA 0.176 4.496 4.320 -0.000 0.000 0.283 184 K C -0.479 175.874 176.600 -0.411 0.000 1.042 184 K CA 0.123 56.215 56.287 -0.326 0.000 0.958 184 K CB 0.032 32.438 32.500 -0.157 0.000 0.984 184 K HN 0.429 nan 8.250 nan 0.000 0.473 185 H N 3.224 122.283 119.070 -0.019 0.000 2.495 185 H HA 0.396 4.952 4.556 -0.000 0.000 0.348 185 H C -0.367 174.952 175.328 -0.014 0.000 1.113 185 H CA -0.821 55.221 56.048 -0.010 0.000 1.195 185 H CB 1.547 31.304 29.762 -0.008 0.000 1.521 185 H HN 0.593 nan 8.280 nan 0.000 0.509 186 N N 0.000 118.763 118.700 0.105 0.000 1.763 186 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 186 N CA 0.000 53.078 53.050 0.046 0.000 0.885 186 N CB 0.000 38.495 38.487 0.013 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667