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 1va4_1_F DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWLL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.184 174.600 -0.694 0.000 1.055 1 S CA 0.000 57.732 58.200 -0.779 0.000 1.107 1 S CB 0.000 62.352 63.200 -1.413 0.000 0.593 2 T N -0.125 114.294 114.554 -0.224 0.000 2.909 2 T HA 0.868 5.218 4.350 -0.000 0.000 0.299 2 T C -0.901 173.997 174.700 0.331 0.000 1.073 2 T CA -0.871 61.281 62.100 0.087 0.000 0.999 2 T CB 1.272 70.172 68.868 0.053 0.000 1.098 2 T HN 0.802 nan 8.240 nan 0.000 0.477 3 F N -0.107 119.934 119.950 0.152 0.000 2.631 3 F HA 0.891 5.418 4.527 -0.000 0.000 0.328 3 F C -1.589 174.180 175.800 -0.052 0.000 1.067 3 F CA -1.621 56.290 58.000 -0.149 0.000 0.969 3 F CB 1.167 39.797 39.000 -0.616 0.000 1.332 3 F HN 0.446 nan 8.300 nan 0.000 0.490 4 V N 2.507 122.410 119.914 -0.018 0.000 2.370 4 V HA 0.706 4.826 4.120 -0.000 0.000 0.283 4 V C 0.540 176.671 176.094 0.061 0.000 1.023 4 V CA -0.569 61.695 62.300 -0.059 0.000 0.857 4 V CB 0.495 32.334 31.823 0.028 0.000 0.985 4 V HN 1.166 nan 8.190 nan 0.000 0.443 5 A N 4.366 127.160 122.820 -0.044 0.000 2.310 5 A HA 0.360 4.680 4.320 -0.000 0.000 0.260 5 A C 1.359 179.001 177.584 0.096 0.000 1.112 5 A CA -0.086 52.012 52.037 0.101 0.000 0.804 5 A CB 0.122 19.156 19.000 0.056 0.000 1.081 5 A HN 0.904 nan 8.150 nan 0.000 0.499 6 K N -0.082 120.380 120.400 0.104 0.000 2.074 6 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 6 K C 0.933 177.571 176.600 0.062 0.000 1.048 6 K CA 1.989 58.325 56.287 0.081 0.000 0.926 6 K CB -0.136 32.412 32.500 0.079 0.000 0.713 6 K HN 0.853 nan 8.250 nan 0.000 0.444 7 D N -1.393 119.042 120.400 0.057 0.000 2.328 7 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 7 D C 0.975 177.300 176.300 0.042 0.000 1.066 7 D CA 0.744 54.773 54.000 0.048 0.000 0.861 7 D CB 0.333 41.163 40.800 0.050 0.000 0.912 7 D HN 0.302 nan 8.370 nan 0.000 0.521 8 G N -0.604 108.218 108.800 0.037 0.000 2.194 8 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 8 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 8 G C 0.378 175.284 174.900 0.010 0.000 0.987 8 G CA 0.149 45.264 45.100 0.026 0.000 0.635 8 G HN 0.424 nan 8.290 nan 0.000 0.520 9 T N 1.657 116.214 114.554 0.004 0.000 2.799 9 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 9 T C 0.445 175.093 174.700 -0.087 0.000 0.947 9 T CA 0.474 62.567 62.100 -0.013 0.000 1.141 9 T CB 1.323 70.199 68.868 0.013 0.000 0.891 9 T HN 0.516 nan 8.240 nan 0.000 0.533 10 Q N 4.134 123.894 119.800 -0.067 0.000 2.296 10 Q HA 0.267 4.607 4.340 -0.000 0.000 0.262 10 Q C -0.832 175.090 176.000 -0.130 0.000 0.981 10 Q CA -0.325 55.413 55.803 -0.109 0.000 0.905 10 Q CB 0.343 29.064 28.738 -0.028 0.000 1.186 10 Q HN 0.489 nan 8.270 nan 0.000 0.399 11 I N 4.910 125.292 120.570 -0.314 0.000 2.406 11 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 11 I C -0.601 175.545 176.117 0.048 0.000 0.999 11 I CA -0.817 60.357 61.300 -0.211 0.000 1.124 11 I CB 0.978 38.602 38.000 -0.627 0.000 1.289 11 I HN 0.720 nan 8.210 nan 0.000 0.441 12 Y N 8.321 128.693 120.300 0.119 0.000 2.319 12 Y HA 0.483 5.033 4.550 -0.000 0.000 0.328 12 Y C -0.679 175.454 175.900 0.388 0.000 1.133 12 Y CA -0.196 58.011 58.100 0.178 0.000 1.265 12 Y CB 0.761 39.284 38.460 0.105 0.000 1.218 12 Y HN 0.422 nan 8.280 nan 0.000 0.508 13 F N 2.691 122.322 119.950 -0.532 0.000 2.662 13 F HA 0.714 5.241 4.527 -0.000 0.000 0.312 13 F C -2.021 173.446 175.800 -0.555 0.000 1.113 13 F CA -1.593 56.229 58.000 -0.297 0.000 0.951 13 F CB 1.381 40.430 39.000 0.081 0.000 1.344 13 F HN 0.282 nan 8.300 nan 0.000 0.462 14 K N 0.958 121.264 120.400 -0.156 0.000 2.259 14 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 14 K C -1.906 174.667 176.600 -0.045 0.000 0.936 14 K CA -0.939 55.178 56.287 -0.283 0.000 0.810 14 K CB 2.126 34.309 32.500 -0.529 0.000 1.143 14 K HN 0.698 nan 8.250 nan 0.000 0.427 15 D N 2.350 122.773 120.400 0.038 0.000 2.476 15 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 15 D C -1.431 175.076 176.300 0.344 0.000 1.291 15 D CA -0.388 53.741 54.000 0.215 0.000 0.939 15 D CB 0.643 41.654 40.800 0.353 0.000 1.221 15 D HN 0.305 nan 8.370 nan 0.000 0.567 16 W N 3.063 124.437 121.300 0.123 0.000 2.666 16 W HA 0.670 5.330 4.660 -0.000 0.000 0.334 16 W C 0.913 177.487 176.519 0.092 0.000 1.051 16 W CA -0.437 56.963 57.345 0.091 0.000 1.224 16 W CB 1.281 30.793 29.460 0.086 0.000 1.405 16 W HN 0.681 nan 8.180 nan 0.000 0.513 17 G N 1.341 110.299 108.800 0.263 0.000 2.725 17 G HA2 0.132 4.092 3.960 -0.000 0.000 0.220 17 G HA3 0.132 4.092 3.960 -0.000 0.000 0.220 17 G C -0.529 174.447 174.900 0.127 0.000 1.357 17 G CA -0.265 44.934 45.100 0.164 0.000 0.866 17 G HN 1.223 nan 8.290 nan 0.000 0.548 18 S N -1.132 114.619 115.700 0.085 0.000 2.627 18 S HA 1.103 5.573 4.470 -0.000 0.000 0.283 18 S C 0.444 175.059 174.600 0.025 0.000 1.127 18 S CA 0.588 58.821 58.200 0.055 0.000 0.863 18 S CB 1.830 65.046 63.200 0.027 0.000 1.121 18 S HN 3.131 nan 8.310 nan 0.000 0.479 19 G N 0.967 109.774 108.800 0.011 0.000 2.318 19 G HA2 0.061 4.021 3.960 -0.000 0.000 0.367 19 G HA3 0.061 4.021 3.960 -0.000 0.000 0.367 19 G C -1.492 173.425 174.900 0.028 0.000 1.260 19 G CA -1.069 44.013 45.100 -0.031 0.000 1.055 19 G HN 0.824 nan 8.290 nan 0.000 0.484 20 K N 2.001 122.425 120.400 0.041 0.000 2.484 20 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 20 K C -2.054 174.660 176.600 0.190 0.000 1.013 20 K CA -0.434 55.928 56.287 0.125 0.000 1.029 20 K CB 0.779 33.387 32.500 0.181 0.000 0.902 20 K HN 0.312 nan 8.250 nan 0.000 0.481 21 P HA 0.133 nan 4.420 nan 0.000 0.284 21 P C -0.868 176.441 177.300 0.014 0.000 1.253 21 P CA -0.428 62.714 63.100 0.070 0.000 0.800 21 P CB 1.105 32.815 31.700 0.017 0.000 0.961 22 V N 4.711 124.611 119.914 -0.022 0.000 2.483 22 V HA 0.385 4.505 4.120 -0.000 0.000 0.297 22 V C 0.106 176.008 176.094 -0.320 0.000 1.027 22 V CA -0.655 61.509 62.300 -0.227 0.000 0.855 22 V CB 1.716 33.386 31.823 -0.256 0.000 0.995 22 V HN 0.486 nan 8.190 nan 0.000 0.424 23 L N 5.383 126.352 121.223 -0.423 0.000 2.325 23 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 23 L C -1.512 175.085 176.870 -0.455 0.000 1.004 23 L CA -0.315 54.359 54.840 -0.276 0.000 0.823 23 L CB 1.375 43.330 42.059 -0.174 0.000 1.236 23 L HN 0.505 nan 8.230 nan 0.000 0.415 24 F N 2.852 122.604 119.950 -0.329 0.000 2.443 24 F HA 0.423 4.950 4.527 -0.000 0.000 0.335 24 F C 0.423 176.002 175.800 -0.368 0.000 1.104 24 F CA -0.379 57.188 58.000 -0.721 0.000 1.013 24 F CB 2.148 40.158 39.000 -1.650 0.000 1.136 24 F HN 0.339 nan 8.300 nan 0.000 0.470 25 S N 2.591 118.307 115.700 0.026 0.000 2.640 25 S HA 0.381 4.851 4.470 -0.000 0.000 0.320 25 S C -0.620 174.193 174.600 0.354 0.000 1.097 25 S CA -0.767 57.466 58.200 0.056 0.000 1.092 25 S CB -0.242 63.069 63.200 0.185 0.000 0.988 25 S HN 0.719 nan 8.310 nan 0.000 0.470 26 H N 2.648 121.887 119.070 0.282 0.000 2.581 26 H HA 0.722 5.278 4.556 -0.000 0.000 0.369 26 H C 0.930 176.321 175.328 0.104 0.000 1.351 26 H CA -0.016 56.174 56.048 0.237 0.000 1.434 26 H CB -0.100 29.631 29.762 -0.052 0.000 1.558 26 H HN 0.584 nan 8.280 nan 0.000 0.608 27 G N -1.376 107.641 108.800 0.361 0.000 2.532 27 G HA2 0.177 4.137 3.960 -0.000 0.000 0.291 27 G HA3 0.177 4.137 3.960 -0.000 0.000 0.291 27 G C -1.255 173.777 174.900 0.219 0.000 1.349 27 G CA -1.024 44.216 45.100 0.234 0.000 1.038 27 G HN 0.750 nan 8.290 nan 0.000 0.518 28 W N -0.032 121.250 121.300 -0.029 0.000 2.216 28 W HA 0.425 5.085 4.660 -0.000 0.000 0.326 28 W C 0.915 177.411 176.519 -0.037 0.000 1.319 28 W CA -0.035 57.270 57.345 -0.067 0.000 1.213 28 W CB -0.073 29.448 29.460 0.102 0.000 1.171 28 W HN 0.517 nan 8.180 nan 0.000 0.557 29 L N 2.384 123.449 121.223 -0.264 0.000 3.495 29 L HA -0.357 3.983 4.340 -0.000 0.000 0.412 29 L C 0.849 177.664 176.870 -0.092 0.000 0.717 29 L CA 0.742 55.448 54.840 -0.223 0.000 2.795 29 L CB -1.748 39.993 42.059 -0.531 0.000 0.936 29 L HN 0.474 nan 8.230 nan 0.000 0.674 30 L N 0.072 121.204 121.223 -0.152 0.000 2.891 30 L HA 0.561 4.901 4.340 -0.000 0.000 0.216 30 L C 0.289 176.800 176.870 -0.597 0.000 1.209 30 L CA 0.129 54.808 54.840 -0.269 0.000 0.957 30 L CB 0.315 42.241 42.059 -0.222 0.000 1.876 30 L HN 0.247 nan 8.230 nan 0.000 0.532 31 D N -2.323 117.617 120.400 -0.766 0.000 2.946 31 D HA 0.239 4.879 4.640 -0.000 0.000 0.337 31 D C 0.158 176.155 176.300 -0.506 0.000 1.332 31 D CA -0.042 53.388 54.000 -0.952 0.000 0.935 31 D CB 0.774 41.364 40.800 -0.350 0.000 1.440 31 D HN 0.403 nan 8.370 nan 0.000 0.540 32 A N -0.362 122.382 122.820 -0.128 0.000 2.070 32 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 32 A C 1.300 178.883 177.584 -0.001 0.000 1.159 32 A CA 1.901 53.997 52.037 0.098 0.000 0.656 32 A CB -0.913 18.192 19.000 0.176 0.000 0.800 32 A HN 0.508 nan 8.150 nan 0.000 0.453 33 D N 0.046 120.393 120.400 -0.087 0.000 2.263 33 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 33 D C 1.931 178.142 176.300 -0.147 0.000 0.971 33 D CA 1.554 55.497 54.000 -0.095 0.000 0.867 33 D CB -0.491 40.260 40.800 -0.082 0.000 0.929 33 D HN 0.805 nan 8.370 nan 0.000 0.492 34 M N -2.354 117.079 119.600 -0.277 0.000 2.346 34 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 34 M C 1.135 177.149 176.300 -0.476 0.000 1.064 34 M CA 1.291 56.338 55.300 -0.422 0.000 1.083 34 M CB -0.470 31.740 32.600 -0.649 0.000 1.399 34 M HN -0.017 nan 8.290 nan 0.000 0.435 35 W N 1.889 123.054 121.300 -0.225 0.000 3.278 35 W HA 0.161 4.821 4.660 -0.000 0.000 0.308 35 W C 2.035 178.355 176.519 -0.332 0.000 1.253 35 W CA 0.012 57.128 57.345 -0.381 0.000 1.759 35 W CB 0.020 29.090 29.460 -0.649 0.000 1.093 35 W HN 0.427 nan 8.180 nan 0.000 0.648 36 E N 0.076 120.246 120.200 -0.050 0.000 2.097 36 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 36 E C 1.200 177.761 176.600 -0.065 0.000 1.000 36 E CA 1.548 57.898 56.400 -0.084 0.000 0.804 36 E CB -1.090 28.512 29.700 -0.163 0.000 0.740 36 E HN 0.374 nan 8.360 nan 0.000 0.454 37 Y N 1.340 121.685 120.300 0.076 0.000 2.200 37 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 37 Y C 2.610 178.591 175.900 0.135 0.000 1.137 37 Y CA 1.488 59.648 58.100 0.101 0.000 1.163 37 Y CB -0.317 38.169 38.460 0.045 0.000 0.988 37 Y HN 0.031 nan 8.280 nan 0.000 0.518 38 Q N -0.373 119.554 119.800 0.212 0.000 2.119 38 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 38 Q C 2.253 178.354 176.000 0.168 0.000 0.972 38 Q CA 1.599 57.500 55.803 0.164 0.000 0.847 38 Q CB -0.343 28.429 28.738 0.057 0.000 0.903 38 Q HN 0.523 nan 8.270 nan 0.000 0.433 39 M N -0.127 119.487 119.600 0.023 0.000 2.086 39 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 39 M C 2.138 178.670 176.300 0.387 0.000 1.067 39 M CA 1.373 56.770 55.300 0.161 0.000 1.116 39 M CB -0.298 32.302 32.600 0.000 0.000 1.348 39 M HN 0.180 nan 8.290 nan 0.000 0.407 40 E N 0.189 120.619 120.200 0.383 0.000 2.077 40 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 40 E C 1.894 178.645 176.600 0.251 0.000 0.989 40 E CA 1.544 58.113 56.400 0.282 0.000 0.800 40 E CB -0.325 29.478 29.700 0.172 0.000 0.746 40 E HN 0.557 nan 8.360 nan 0.000 0.452 41 Y N 0.997 121.408 120.300 0.185 0.000 2.128 41 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 41 Y C 2.296 178.311 175.900 0.193 0.000 1.154 41 Y CA 1.949 60.153 58.100 0.174 0.000 1.149 41 Y CB -0.210 38.355 38.460 0.176 0.000 0.976 41 Y HN 0.002 nan 8.280 nan 0.000 0.505 42 L N -1.598 119.848 121.223 0.372 0.000 2.162 42 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 42 L C 2.400 179.466 176.870 0.327 0.000 1.086 42 L CA 1.074 56.122 54.840 0.347 0.000 0.778 42 L CB -0.495 41.781 42.059 0.362 0.000 0.928 42 L HN 0.023 nan 8.230 nan 0.000 0.446 43 S N -0.456 115.417 115.700 0.288 0.000 2.461 43 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 43 S C 2.012 176.686 174.600 0.124 0.000 1.005 43 S CA 1.174 59.519 58.200 0.242 0.000 0.942 43 S CB -0.063 63.315 63.200 0.297 0.000 0.776 43 S HN 0.554 nan 8.310 nan 0.000 0.514 44 S N 0.882 116.630 115.700 0.080 0.000 2.603 44 S HA 0.182 4.652 4.470 -0.000 0.000 0.220 44 S C 0.984 175.572 174.600 -0.019 0.000 0.967 44 S CA -0.135 58.069 58.200 0.007 0.000 0.920 44 S CB -0.036 63.154 63.200 -0.018 0.000 0.773 44 S HN 0.333 nan 8.310 nan 0.000 0.529 45 R N 0.327 120.838 120.500 0.019 0.000 2.700 45 R HA 0.386 4.726 4.340 -0.000 0.000 0.399 45 R C 0.954 177.262 176.300 0.013 0.000 1.115 45 R CA 0.238 56.349 56.100 0.019 0.000 1.058 45 R CB 0.504 30.808 30.300 0.005 0.000 1.389 45 R HN 0.448 nan 8.270 nan 0.000 0.582 46 G N 0.159 108.930 108.800 -0.048 0.000 2.141 46 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 46 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 46 G C -0.312 174.342 174.900 -0.411 0.000 0.982 46 G CA -0.135 44.833 45.100 -0.220 0.000 0.662 46 G HN 0.292 nan 8.290 nan 0.000 0.527 47 Y N -0.493 119.849 120.300 0.070 0.000 2.496 47 Y HA 0.716 5.266 4.550 -0.000 0.000 0.331 47 Y C 0.829 176.796 175.900 0.112 0.000 1.140 47 Y CA -1.087 57.066 58.100 0.087 0.000 1.166 47 Y CB 1.039 39.564 38.460 0.109 0.000 1.249 47 Y HN 0.156 nan 8.280 nan 0.000 0.479 48 R N 1.283 121.942 120.500 0.265 0.000 2.265 48 R HA 0.437 4.777 4.340 -0.000 0.000 0.319 48 R C -1.107 175.339 176.300 0.243 0.000 1.006 48 R CA -0.368 55.863 56.100 0.219 0.000 0.880 48 R CB 0.564 30.952 30.300 0.148 0.000 1.077 48 R HN 0.863 nan 8.270 nan 0.000 0.454 49 T N 2.203 116.924 114.554 0.278 0.000 2.829 49 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 49 T C -0.164 174.651 174.700 0.190 0.000 0.999 49 T CA -0.786 61.486 62.100 0.287 0.000 0.983 49 T CB 1.250 70.348 68.868 0.382 0.000 0.968 49 T HN 0.404 nan 8.240 nan 0.000 0.446 50 I N 1.859 122.537 120.570 0.179 0.000 2.533 50 I HA 0.734 4.904 4.170 -0.000 0.000 0.290 50 I C -0.296 175.925 176.117 0.174 0.000 1.056 50 I CA -0.871 60.509 61.300 0.134 0.000 1.057 50 I CB 2.158 40.209 38.000 0.084 0.000 1.240 50 I HN 1.052 nan 8.210 nan 0.000 0.423 51 A N 5.593 128.503 122.820 0.151 0.000 2.459 51 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 51 A C -1.123 176.640 177.584 0.298 0.000 1.039 51 A CA -0.490 51.650 52.037 0.171 0.000 0.698 51 A CB 0.908 19.936 19.000 0.047 0.000 1.261 51 A HN 0.586 nan 8.150 nan 0.000 0.405 52 F N -0.028 120.082 119.950 0.266 0.000 2.523 52 F HA 0.814 5.341 4.527 -0.000 0.000 0.329 52 F C -0.728 175.329 175.800 0.427 0.000 1.061 52 F CA -1.445 56.760 58.000 0.340 0.000 0.967 52 F CB 0.962 40.140 39.000 0.296 0.000 1.218 52 F HN 0.319 nan 8.300 nan 0.000 0.480 53 D N 1.843 122.550 120.400 0.512 0.000 2.313 53 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 53 D C -0.003 176.658 176.300 0.602 0.000 1.142 53 D CA -0.270 54.003 54.000 0.454 0.000 0.847 53 D CB 1.087 42.109 40.800 0.370 0.000 1.082 53 D HN 0.614 nan 8.370 nan 0.000 0.480 54 R N 2.199 123.049 120.500 0.584 0.000 2.638 54 R HA -0.042 4.298 4.340 -0.000 0.000 0.268 54 R C 0.364 176.954 176.300 0.482 0.000 1.006 54 R CA -0.412 55.962 56.100 0.456 0.000 1.088 54 R CB 0.584 30.834 30.300 -0.084 0.000 0.950 54 R HN 0.472 nan 8.270 nan 0.000 0.419 55 R N 2.738 123.471 120.500 0.388 0.000 2.523 55 R HA 0.051 4.391 4.340 -0.000 0.000 0.281 55 R C 0.703 177.214 176.300 0.352 0.000 0.969 55 R CA 0.539 56.831 56.100 0.320 0.000 1.093 55 R CB 0.057 30.538 30.300 0.303 0.000 0.917 55 R HN 0.894 nan 8.270 nan 0.000 0.408 56 G N 1.370 110.270 108.800 0.165 0.000 2.176 56 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 56 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 56 G C -0.365 174.262 174.900 -0.455 0.000 0.979 56 G CA 0.158 45.204 45.100 -0.091 0.000 0.641 56 G HN 0.549 nan 8.290 nan 0.000 0.530 57 F N -0.115 119.891 119.950 0.094 0.000 2.579 57 F HA 0.657 5.184 4.527 -0.000 0.000 0.324 57 F C 1.340 177.146 175.800 0.010 0.000 1.058 57 F CA 0.340 58.371 58.000 0.051 0.000 0.944 57 F CB 1.447 40.514 39.000 0.113 0.000 1.245 57 F HN 0.838 nan 8.300 nan 0.000 0.477 58 G N 1.993 110.846 108.800 0.088 0.000 2.622 58 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.307 58 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.307 58 G C 0.794 175.659 174.900 -0.059 0.000 1.226 58 G CA 0.549 45.637 45.100 -0.021 0.000 0.997 58 G HN 0.699 nan 8.290 nan 0.000 0.551 59 R N 0.831 121.263 120.500 -0.113 0.000 2.317 59 R HA 0.418 4.758 4.340 -0.000 0.000 0.208 59 R C 1.044 177.345 176.300 0.002 0.000 0.914 59 R CA 0.516 56.522 56.100 -0.157 0.000 1.060 59 R CB 0.271 30.266 30.300 -0.508 0.000 1.015 59 R HN 0.308 nan 8.270 nan 0.000 0.498 60 S N 0.787 116.541 115.700 0.090 0.000 2.603 60 S HA 0.081 4.551 4.470 -0.000 0.000 0.268 60 S C -0.068 174.569 174.600 0.062 0.000 1.317 60 S CA -0.663 57.611 58.200 0.123 0.000 1.012 60 S CB 0.801 64.117 63.200 0.193 0.000 0.926 60 S HN 0.078 nan 8.310 nan 0.000 0.539 61 D N 1.556 121.987 120.400 0.052 0.000 2.364 61 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 61 D C 0.056 176.381 176.300 0.042 0.000 1.221 61 D CA 0.523 54.544 54.000 0.035 0.000 0.891 61 D CB 0.286 41.103 40.800 0.029 0.000 1.190 61 D HN 0.414 nan 8.370 nan 0.000 0.449 62 Q N 1.153 120.972 119.800 0.032 0.000 2.849 62 Q HA 0.269 4.609 4.340 -0.000 0.000 0.289 62 Q C -2.085 173.957 176.000 0.070 0.000 1.012 62 Q CA -1.461 54.358 55.803 0.027 0.000 0.899 62 Q CB 1.319 30.052 28.738 -0.008 0.000 1.235 62 Q HN 0.275 nan 8.270 nan 0.000 0.457 63 P HA -0.113 nan 4.420 nan 0.000 0.271 63 P C 0.205 177.599 177.300 0.156 0.000 1.218 63 P CA -0.316 62.857 63.100 0.122 0.000 0.780 63 P CB 1.186 32.947 31.700 0.102 0.000 0.901 64 W N 3.256 124.562 121.300 0.009 0.000 2.388 64 W HA -0.090 4.570 4.660 -0.000 0.000 0.294 64 W C 0.042 176.566 176.519 0.007 0.000 1.212 64 W CA 1.606 58.954 57.345 0.004 0.000 1.271 64 W CB 0.069 29.527 29.460 -0.002 0.000 1.126 64 W HN 0.386 nan 8.180 nan 0.000 0.535 65 T N -3.145 111.457 114.554 0.079 0.000 2.952 65 T HA 0.551 4.901 4.350 -0.000 0.000 0.286 65 T C 0.806 175.486 174.700 -0.033 0.000 1.024 65 T CA 0.241 62.330 62.100 -0.020 0.000 1.029 65 T CB 1.583 70.498 68.868 0.079 0.000 1.094 65 T HN 0.408 nan 8.240 nan 0.000 0.515 66 G N 1.347 110.096 108.800 -0.085 0.000 2.141 66 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 66 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 66 G C 0.071 174.850 174.900 -0.202 0.000 0.982 66 G CA -0.346 44.692 45.100 -0.102 0.000 0.662 66 G HN 0.812 nan 8.290 nan 0.000 0.527 67 N N 1.983 120.561 118.700 -0.204 0.000 3.245 67 N HA 0.397 5.137 4.740 -0.000 0.000 0.296 67 N C -0.284 174.907 175.510 -0.530 0.000 1.254 67 N CA 0.979 53.905 53.050 -0.207 0.000 1.190 67 N CB 0.431 38.927 38.487 0.014 0.000 1.460 67 N HN 0.855 nan 8.380 nan 0.000 0.538 68 D N -2.613 117.151 120.400 -1.060 0.000 2.583 68 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 68 D C 0.318 176.005 176.300 -1.023 0.000 1.209 68 D CA -0.719 52.805 54.000 -0.792 0.000 0.848 68 D CB 0.353 40.938 40.800 -0.359 0.000 1.431 68 D HN -0.175 nan 8.370 nan 0.000 0.436 69 Y N 0.210 120.331 120.300 -0.298 0.000 2.242 69 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 69 Y C 1.610 177.533 175.900 0.039 0.000 1.137 69 Y CA 1.362 59.483 58.100 0.036 0.000 1.181 69 Y CB -0.210 38.399 38.460 0.249 0.000 0.989 69 Y HN 0.449 nan 8.280 nan 0.000 0.527 70 D N -1.041 119.418 120.400 0.098 0.000 2.117 70 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 70 D C 2.094 178.439 176.300 0.076 0.000 0.987 70 D CA 1.865 55.921 54.000 0.092 0.000 0.829 70 D CB -0.472 40.343 40.800 0.024 0.000 0.961 70 D HN 0.270 nan 8.370 nan 0.000 0.460 71 T N 0.789 115.309 114.554 -0.056 0.000 2.777 71 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 71 T C 1.719 176.493 174.700 0.122 0.000 1.040 71 T CA 0.639 62.726 62.100 -0.022 0.000 1.141 71 T CB -0.319 68.464 68.868 -0.140 0.000 0.868 71 T HN 0.036 nan 8.240 nan 0.000 0.444 72 F N 1.938 121.959 119.950 0.119 0.000 2.126 72 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 72 F C 2.687 178.579 175.800 0.153 0.000 1.096 72 F CA 0.166 58.244 58.000 0.131 0.000 1.255 72 F CB -1.475 37.598 39.000 0.122 0.000 0.997 72 F HN 0.156 nan 8.300 nan 0.000 0.479 73 A N 0.042 123.102 122.820 0.399 0.000 1.902 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 73 A C 1.984 179.752 177.584 0.307 0.000 1.181 73 A CA 1.993 54.254 52.037 0.372 0.000 0.623 73 A CB -0.846 18.391 19.000 0.395 0.000 0.818 73 A HN 0.265 nan 8.150 nan 0.000 0.443 74 D N 0.230 120.797 120.400 0.279 0.000 2.178 74 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 74 D C 1.270 177.626 176.300 0.093 0.000 0.974 74 D CA 1.192 55.327 54.000 0.224 0.000 0.841 74 D CB -0.341 40.592 40.800 0.221 0.000 0.953 74 D HN 0.393 nan 8.370 nan 0.000 0.478 75 D N 0.259 120.728 120.400 0.114 0.000 2.117 75 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 75 D C 2.294 178.522 176.300 -0.120 0.000 0.982 75 D CA 0.367 54.424 54.000 0.096 0.000 0.828 75 D CB -0.203 40.678 40.800 0.134 0.000 0.967 75 D HN 0.266 nan 8.370 nan 0.000 0.464 76 I N 1.338 121.768 120.570 -0.233 0.000 2.163 76 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 76 I C 2.501 178.290 176.117 -0.547 0.000 1.085 76 I CA 1.114 62.127 61.300 -0.477 0.000 1.347 76 I CB -0.233 37.526 38.000 -0.402 0.000 1.044 76 I HN -0.074 nan 8.210 nan 0.000 0.408 77 A N 0.142 122.736 122.820 -0.378 0.000 1.908 77 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 77 A C 2.259 179.649 177.584 -0.323 0.000 1.181 77 A CA 1.758 53.587 52.037 -0.347 0.000 0.627 77 A CB -0.649 17.985 19.000 -0.610 0.000 0.818 77 A HN 0.506 nan 8.150 nan 0.000 0.445 78 Q N -1.295 118.334 119.800 -0.285 0.000 2.119 78 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 78 Q C 2.103 177.704 176.000 -0.665 0.000 0.972 78 Q CA 1.327 56.949 55.803 -0.303 0.000 0.847 78 Q CB -0.320 28.376 28.738 -0.070 0.000 0.903 78 Q HN 0.592 nan 8.270 nan 0.000 0.433 79 L N 0.867 121.491 121.223 -0.998 0.000 2.017 79 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 79 L C 1.978 178.447 176.870 -0.669 0.000 1.073 79 L CA 1.535 55.631 54.840 -1.239 0.000 0.745 79 L CB -0.527 40.867 42.059 -1.108 0.000 0.894 79 L HN 0.160 nan 8.230 nan 0.000 0.432 80 I N -0.118 120.139 120.570 -0.523 0.000 2.163 80 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 80 I C 2.546 178.515 176.117 -0.245 0.000 1.085 80 I CA 1.215 62.302 61.300 -0.356 0.000 1.347 80 I CB -1.460 36.329 38.000 -0.351 0.000 1.044 80 I HN 0.311 nan 8.210 nan 0.000 0.408 81 E N -0.376 119.690 120.200 -0.223 0.000 2.077 81 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 81 E C 2.205 178.733 176.600 -0.119 0.000 0.989 81 E CA 1.003 57.323 56.400 -0.133 0.000 0.800 81 E CB -0.746 28.895 29.700 -0.098 0.000 0.746 81 E HN 0.526 nan 8.360 nan 0.000 0.452 82 H N 0.108 119.006 119.070 -0.286 0.000 2.352 82 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 82 H C 1.595 176.818 175.328 -0.175 0.000 1.097 82 H CA 1.227 57.131 56.048 -0.241 0.000 1.311 82 H CB 0.072 29.593 29.762 -0.400 0.000 1.377 82 H HN 0.121 nan 8.280 nan 0.000 0.504 83 L N 0.252 121.338 121.223 -0.229 0.000 2.607 83 L HA 0.007 4.347 4.340 -0.000 0.000 0.228 83 L C 0.419 177.207 176.870 -0.137 0.000 1.123 83 L CA 0.281 55.003 54.840 -0.196 0.000 0.890 83 L CB 0.158 42.119 42.059 -0.164 0.000 1.103 83 L HN 0.203 nan 8.230 nan 0.000 0.468 84 D N 1.471 121.793 120.400 -0.130 0.000 2.686 84 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 84 D C -0.100 176.158 176.300 -0.071 0.000 1.160 84 D CA 0.568 54.516 54.000 -0.087 0.000 0.645 84 D CB -0.923 39.836 40.800 -0.069 0.000 1.039 84 D HN 0.151 nan 8.370 nan 0.000 0.423 85 L N 0.010 121.181 121.223 -0.088 0.000 2.397 85 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 85 L C 1.065 177.910 176.870 -0.043 0.000 1.148 85 L CA 0.169 54.968 54.840 -0.069 0.000 0.825 85 L CB 0.807 42.807 42.059 -0.099 0.000 1.117 85 L HN -0.032 nan 8.230 nan 0.000 0.456 86 K N 1.196 121.581 120.400 -0.024 0.000 2.426 86 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 86 K C -0.743 175.857 176.600 -0.000 0.000 0.941 86 K CA -0.742 55.540 56.287 -0.008 0.000 0.808 86 K CB 1.604 34.100 32.500 -0.005 0.000 1.265 86 K HN 0.357 nan 8.250 nan 0.000 0.432 87 E N -0.235 119.969 120.200 0.007 0.000 2.297 87 E HA -0.160 4.190 4.350 -0.000 0.000 0.228 87 E C -0.845 175.760 176.600 0.009 0.000 1.213 87 E CA 0.543 56.950 56.400 0.012 0.000 0.712 87 E CB -1.812 27.896 29.700 0.013 0.000 1.202 87 E HN 0.287 nan 8.360 nan 0.000 0.376 88 V N 0.698 120.611 119.914 -0.002 0.000 2.583 88 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 88 V C 1.103 177.182 176.094 -0.026 0.000 1.051 88 V CA 0.033 62.316 62.300 -0.029 0.000 1.010 88 V CB 1.642 33.426 31.823 -0.066 0.000 0.988 88 V HN 0.145 nan 8.190 nan 0.000 0.478 89 T N 6.762 121.283 114.554 -0.055 0.000 2.733 89 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 89 T C -0.152 174.444 174.700 -0.173 0.000 0.956 89 T CA -0.188 61.877 62.100 -0.058 0.000 0.987 89 T CB 0.255 69.102 68.868 -0.034 0.000 0.920 89 T HN 0.363 nan 8.240 nan 0.000 0.470 90 L N 3.783 124.931 121.223 -0.125 0.000 2.292 90 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 90 L C -0.398 176.327 176.870 -0.240 0.000 1.065 90 L CA -0.873 53.860 54.840 -0.179 0.000 0.806 90 L CB 1.190 43.210 42.059 -0.065 0.000 1.175 90 L HN 0.313 nan 8.230 nan 0.000 0.431 91 V N 2.108 121.794 119.914 -0.380 0.000 2.447 91 V HA 0.597 4.717 4.120 -0.000 0.000 0.292 91 V C 0.283 176.282 176.094 -0.159 0.000 1.021 91 V CA -0.523 61.558 62.300 -0.365 0.000 0.850 91 V CB 1.562 32.944 31.823 -0.734 0.000 1.005 91 V HN 0.866 nan 8.190 nan 0.000 0.426 92 G N 3.312 112.131 108.800 0.032 0.000 2.470 92 G HA2 0.654 4.614 3.960 -0.000 0.000 0.320 92 G HA3 0.654 4.614 3.960 -0.000 0.000 0.320 92 G C -1.476 173.612 174.900 0.313 0.000 1.245 92 G CA -0.484 44.718 45.100 0.170 0.000 0.935 92 G HN 0.495 nan 8.290 nan 0.000 0.476 93 F N 3.442 123.570 119.950 0.296 0.000 2.443 93 F HA 0.634 5.161 4.527 -0.000 0.000 0.335 93 F C 0.884 176.691 175.800 0.011 0.000 1.104 93 F CA 0.377 58.437 58.000 0.100 0.000 1.013 93 F CB 1.905 40.870 39.000 -0.057 0.000 1.136 93 F HN 0.836 nan 8.300 nan 0.000 0.470 94 S N 4.646 119.790 115.700 -0.927 0.000 4.114 94 S HA -0.387 4.083 4.470 -0.000 0.000 0.618 94 S C 1.511 175.895 174.600 -0.361 0.000 1.937 94 S CA 2.131 59.854 58.200 -0.795 0.000 4.228 94 S CB -1.491 61.029 63.200 -1.134 0.000 0.216 94 S HN 1.114 nan 8.310 nan 0.000 0.528 95 M N 1.136 120.590 119.600 -0.243 0.000 2.358 95 M HA 0.182 4.662 4.480 -0.000 0.000 0.264 95 M C 1.846 178.201 176.300 0.092 0.000 1.064 95 M CA 2.294 57.589 55.300 -0.008 0.000 1.093 95 M CB -0.995 31.693 32.600 0.146 0.000 1.401 95 M HN 0.521 nan 8.290 nan 0.000 0.440 96 G N 0.453 109.254 108.800 0.001 0.000 2.509 96 G HA2 0.031 3.991 3.960 -0.000 0.000 0.218 96 G HA3 0.031 3.991 3.960 -0.000 0.000 0.218 96 G C 1.437 176.370 174.900 0.055 0.000 1.124 96 G CA 0.542 45.675 45.100 0.056 0.000 0.776 96 G HN 0.636 nan 8.290 nan 0.000 0.547 97 G N 0.804 109.579 108.800 -0.042 0.000 2.432 97 G HA2 0.047 4.007 3.960 -0.000 0.000 0.219 97 G HA3 0.047 4.007 3.960 -0.000 0.000 0.219 97 G C 1.656 176.396 174.900 -0.266 0.000 1.135 97 G CA 1.230 46.258 45.100 -0.121 0.000 0.767 97 G HN 0.504 nan 8.290 nan 0.000 0.550 98 G N 1.285 109.867 108.800 -0.363 0.000 2.403 98 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 98 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 98 G C 1.459 176.249 174.900 -0.182 0.000 1.154 98 G CA 1.422 45.967 45.100 -0.925 0.000 0.784 98 G HN 0.536 nan 8.290 nan 0.000 0.538 99 D N 1.057 121.638 120.400 0.302 0.000 2.249 99 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 99 D C 2.587 179.063 176.300 0.292 0.000 0.962 99 D CA 1.220 55.496 54.000 0.461 0.000 0.860 99 D CB -0.874 40.272 40.800 0.576 0.000 0.955 99 D HN 0.400 nan 8.370 nan 0.000 0.505 100 V N -0.856 119.164 119.914 0.178 0.000 2.427 100 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 100 V C 2.537 178.726 176.094 0.158 0.000 1.051 100 V CA 1.510 63.904 62.300 0.155 0.000 1.048 100 V CB -1.247 30.619 31.823 0.071 0.000 0.666 100 V HN 0.246 nan 8.190 nan 0.000 0.456 101 A N 0.916 123.762 122.820 0.044 0.000 1.873 101 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 101 A C 2.379 180.034 177.584 0.118 0.000 1.186 101 A CA 2.103 54.154 52.037 0.023 0.000 0.616 101 A CB -0.664 18.259 19.000 -0.128 0.000 0.823 101 A HN 0.528 nan 8.150 nan 0.000 0.442 102 R N -1.293 119.325 120.500 0.196 0.000 2.115 102 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 102 R C 1.837 178.280 176.300 0.239 0.000 1.111 102 R CA 1.752 58.006 56.100 0.256 0.000 0.976 102 R CB -1.086 29.440 30.300 0.376 0.000 0.870 102 R HN 0.640 nan 8.270 nan 0.000 0.445 103 Y N 0.477 120.887 120.300 0.182 0.000 2.097 103 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 103 Y C 1.788 177.793 175.900 0.176 0.000 1.152 103 Y CA 2.173 60.388 58.100 0.192 0.000 1.136 103 Y CB -0.448 38.066 38.460 0.089 0.000 0.975 103 Y HN 0.054 nan 8.280 nan 0.000 0.498 104 I N 0.477 120.981 120.570 -0.110 0.000 2.208 104 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 104 I C 2.716 178.748 176.117 -0.140 0.000 1.097 104 I CA 1.400 62.590 61.300 -0.183 0.000 1.363 104 I CB -0.847 37.150 38.000 -0.005 0.000 1.051 104 I HN 0.398 nan 8.210 nan 0.000 0.413 105 A N 0.712 123.503 122.820 -0.049 0.000 1.902 105 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 105 A C 2.407 179.934 177.584 -0.094 0.000 1.181 105 A CA 1.557 53.569 52.037 -0.042 0.000 0.623 105 A CB -0.488 18.520 19.000 0.013 0.000 0.818 105 A HN 0.327 nan 8.150 nan 0.000 0.443 106 R N -1.912 118.520 120.500 -0.113 0.000 2.127 106 R HA 0.042 4.382 4.340 -0.000 0.000 0.217 106 R C 1.390 177.417 176.300 -0.456 0.000 1.074 106 R CA 1.201 57.152 56.100 -0.248 0.000 0.991 106 R CB -0.099 30.060 30.300 -0.234 0.000 0.895 106 R HN 0.644 nan 8.270 nan 0.000 0.450 107 H N -1.015 117.888 119.070 -0.279 0.000 2.755 107 H HA 0.248 4.804 4.556 -0.000 0.000 0.273 107 H C 0.857 176.012 175.328 -0.289 0.000 1.055 107 H CA 0.607 56.473 56.048 -0.303 0.000 1.191 107 H CB 1.168 30.658 29.762 -0.455 0.000 1.536 107 H HN 0.323 nan 8.280 nan 0.000 0.529 108 G N 1.133 109.814 108.800 -0.198 0.000 2.782 108 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.228 108 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.228 108 G C 0.556 175.372 174.900 -0.140 0.000 1.372 108 G CA 0.124 45.144 45.100 -0.133 0.000 0.862 108 G HN 0.391 nan 8.290 nan 0.000 0.547 109 S N -1.113 114.554 115.700 -0.055 0.000 2.601 109 S HA 0.604 5.074 4.470 -0.000 0.000 0.244 109 S C 1.932 176.546 174.600 0.024 0.000 1.001 109 S CA 0.876 59.074 58.200 -0.002 0.000 0.984 109 S CB 0.894 64.101 63.200 0.011 0.000 0.842 109 S HN 2.143 nan 8.310 nan 0.000 0.474 110 A N 2.639 125.470 122.820 0.017 0.000 1.972 110 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 110 A C 2.220 179.827 177.584 0.038 0.000 1.169 110 A CA 0.944 52.995 52.037 0.023 0.000 0.635 110 A CB -0.390 18.620 19.000 0.017 0.000 0.810 110 A HN 0.555 nan 8.150 nan 0.000 0.446 111 R N -0.999 119.542 120.500 0.068 0.000 2.317 111 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 111 R C -0.747 175.593 176.300 0.066 0.000 0.914 111 R CA -0.039 56.101 56.100 0.066 0.000 1.060 111 R CB 0.337 30.687 30.300 0.084 0.000 1.015 111 R HN 0.307 nan 8.270 nan 0.000 0.498 112 V N 0.337 120.298 119.914 0.079 0.000 2.417 112 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 112 V C 0.612 176.735 176.094 0.047 0.000 1.024 112 V CA -0.287 62.059 62.300 0.076 0.000 0.861 112 V CB 1.537 33.431 31.823 0.117 0.000 0.985 112 V HN 0.143 nan 8.190 nan 0.000 0.436 113 A N 3.459 126.300 122.820 0.035 0.000 2.095 113 A HA 0.709 5.029 4.320 -0.000 0.000 0.212 113 A C 0.987 178.592 177.584 0.035 0.000 1.162 113 A CA 0.819 52.868 52.037 0.020 0.000 0.753 113 A CB 0.147 19.149 19.000 0.003 0.000 0.840 113 A HN 1.257 nan 8.150 nan 0.000 0.468 114 G N -1.600 107.251 108.800 0.085 0.000 2.489 114 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 114 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 114 G C -2.103 172.908 174.900 0.185 0.000 1.487 114 G CA -0.370 44.848 45.100 0.197 0.000 0.795 114 G HN 0.688 nan 8.290 nan 0.000 0.513 115 L N 0.449 121.785 121.223 0.189 0.000 2.408 115 L HA 0.871 5.211 4.340 -0.000 0.000 0.268 115 L C -1.047 175.737 176.870 -0.143 0.000 0.986 115 L CA -0.882 53.972 54.840 0.023 0.000 0.820 115 L CB 2.278 44.350 42.059 0.022 0.000 1.303 115 L HN 0.517 nan 8.230 nan 0.000 0.411 116 V N 5.957 125.754 119.914 -0.195 0.000 2.531 116 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 116 V C -0.521 175.501 176.094 -0.120 0.000 1.034 116 V CA -0.496 61.639 62.300 -0.275 0.000 0.865 116 V CB 1.765 33.391 31.823 -0.328 0.000 0.995 116 V HN 0.602 nan 8.190 nan 0.000 0.424 117 L N 6.101 127.274 121.223 -0.083 0.000 2.318 117 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 117 L C -0.796 176.103 176.870 0.048 0.000 1.008 117 L CA -0.277 54.554 54.840 -0.016 0.000 0.846 117 L CB 1.328 43.370 42.059 -0.028 0.000 1.220 117 L HN 0.432 nan 8.230 nan 0.000 0.423 118 L N 3.431 124.725 121.223 0.118 0.000 2.265 118 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 118 L C 1.187 178.129 176.870 0.119 0.000 1.033 118 L CA -0.569 54.411 54.840 0.233 0.000 0.814 118 L CB 1.449 43.688 42.059 0.300 0.000 1.203 118 L HN 0.856 nan 8.230 nan 0.000 0.423 119 G N 2.659 111.440 108.800 -0.031 0.000 2.379 119 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.297 119 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.297 119 G C 0.385 175.105 174.900 -0.301 0.000 1.004 119 G CA 0.440 45.209 45.100 -0.553 0.000 0.921 119 G HN 0.871 nan 8.290 nan 0.000 0.511 120 A N -0.832 121.937 122.820 -0.086 0.000 2.302 120 A HA 0.725 5.045 4.320 -0.000 0.000 0.285 120 A C 1.706 179.221 177.584 -0.116 0.000 1.105 120 A CA 0.274 52.239 52.037 -0.119 0.000 0.816 120 A CB 1.048 19.994 19.000 -0.089 0.000 1.067 120 A HN 1.564 nan 8.150 nan 0.000 0.489 121 V N 0.140 119.896 119.914 -0.264 0.000 3.078 121 V HA -0.031 4.089 4.120 -0.000 0.000 0.265 121 V C 1.050 177.072 176.094 -0.120 0.000 1.122 121 V CA 1.422 63.544 62.300 -0.298 0.000 1.141 121 V CB -2.302 29.375 31.823 -0.244 0.000 0.735 121 V HN 0.903 nan 8.190 nan 0.000 0.498 122 T N -0.665 113.774 114.554 -0.192 0.000 2.900 122 T HA 0.279 4.629 4.350 -0.000 0.000 0.307 122 T C -1.143 173.541 174.700 -0.027 0.000 1.065 122 T CA -0.652 61.367 62.100 -0.134 0.000 1.105 122 T CB 0.900 69.637 68.868 -0.218 0.000 0.979 122 T HN 0.362 nan 8.240 nan 0.000 0.544 123 P HA 0.264 nan 4.420 nan 0.000 0.240 123 P C -0.191 177.176 177.300 0.113 0.000 1.190 123 P CA 0.128 63.249 63.100 0.035 0.000 0.781 123 P CB 0.137 31.817 31.700 -0.033 0.000 0.931 124 L N -2.198 119.071 121.223 0.076 0.000 2.643 124 L HA 0.369 4.709 4.340 -0.000 0.000 0.256 124 L C -0.428 176.603 176.870 0.267 0.000 0.931 124 L CA -0.888 54.006 54.840 0.090 0.000 0.895 124 L CB 0.885 42.796 42.059 -0.247 0.000 1.430 124 L HN -0.228 nan 8.230 nan 0.000 0.419 125 F N 1.653 121.689 119.950 0.143 0.000 2.479 125 F HA 0.557 5.084 4.527 -0.000 0.000 0.280 125 F C 1.186 177.150 175.800 0.273 0.000 0.982 125 F CA 0.267 58.392 58.000 0.208 0.000 1.276 125 F CB 0.727 39.842 39.000 0.192 0.000 1.137 125 F HN 0.643 nan 8.300 nan 0.000 0.660 126 G N 1.092 110.013 108.800 0.201 0.000 2.537 126 G HA2 0.263 4.223 3.960 -0.000 0.000 0.273 126 G HA3 0.263 4.223 3.960 -0.000 0.000 0.273 126 G C -0.971 174.041 174.900 0.187 0.000 1.189 126 G CA -0.519 44.669 45.100 0.145 0.000 0.881 126 G HN 0.308 nan 8.290 nan 0.000 0.535 127 Q N -0.007 119.883 119.800 0.149 0.000 2.395 127 Q HA 0.213 4.553 4.340 -0.000 0.000 0.271 127 Q C -0.162 175.905 176.000 0.113 0.000 1.026 127 Q CA 0.381 56.266 55.803 0.136 0.000 0.900 127 Q CB 0.699 29.476 28.738 0.064 0.000 1.266 127 Q HN 0.249 nan 8.270 nan 0.000 0.430 128 K N 1.726 122.212 120.400 0.142 0.000 2.466 128 K HA 0.287 4.607 4.320 -0.000 0.000 0.260 128 K C -2.039 174.607 176.600 0.076 0.000 1.011 128 K CA -2.057 54.279 56.287 0.082 0.000 0.871 128 K CB 1.013 33.552 32.500 0.064 0.000 1.404 128 K HN 0.154 nan 8.250 nan 0.000 0.450 129 P HA -0.211 nan 4.420 nan 0.000 0.216 129 P C 0.453 177.781 177.300 0.047 0.000 1.154 129 P CA 1.658 64.777 63.100 0.032 0.000 0.865 129 P CB 0.195 31.904 31.700 0.014 0.000 0.789 130 D N -3.223 117.218 120.400 0.069 0.000 2.325 130 D HA -0.073 4.567 4.640 -0.000 0.000 0.225 130 D C -0.120 176.294 176.300 0.190 0.000 1.096 130 D CA -0.028 54.027 54.000 0.091 0.000 0.844 130 D CB -0.582 40.258 40.800 0.068 0.000 0.925 130 D HN 0.204 nan 8.370 nan 0.000 0.513 131 Y N 0.792 121.088 120.300 -0.007 0.000 2.501 131 Y HA 0.258 4.808 4.550 -0.000 0.000 0.331 131 Y C -1.980 173.921 175.900 0.002 0.000 0.950 131 Y CA -2.081 56.018 58.100 -0.001 0.000 1.120 131 Y CB 1.315 39.779 38.460 0.006 0.000 1.154 131 Y HN -0.152 nan 8.280 nan 0.000 0.630 132 P HA -0.215 nan 4.420 nan 0.000 0.225 132 P C 0.998 178.211 177.300 -0.146 0.000 1.148 132 P CA 1.249 64.308 63.100 -0.067 0.000 0.779 132 P CB 0.296 31.963 31.700 -0.055 0.000 0.780 133 Q N 0.216 119.831 119.800 -0.309 0.000 2.488 133 Q HA 0.033 4.373 4.340 -0.000 0.000 0.211 133 Q C 1.066 176.905 176.000 -0.268 0.000 0.967 133 Q CA 0.669 56.278 55.803 -0.325 0.000 0.926 133 Q CB -1.102 27.373 28.738 -0.439 0.000 0.992 133 Q HN 0.047 nan 8.270 nan 0.000 0.506 134 G N 1.249 109.928 108.800 -0.200 0.000 2.667 134 G HA2 0.297 4.257 3.960 -0.000 0.000 0.250 134 G HA3 0.297 4.257 3.960 -0.000 0.000 0.250 134 G C -0.432 174.501 174.900 0.056 0.000 1.212 134 G CA -0.528 44.629 45.100 0.096 0.000 0.874 134 G HN 0.124 nan 8.290 nan 0.000 0.561 135 V N 2.637 122.603 119.914 0.086 0.000 2.521 135 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 135 V C -1.641 174.425 176.094 -0.047 0.000 1.034 135 V CA -0.872 61.388 62.300 -0.067 0.000 1.045 135 V CB 1.146 32.783 31.823 -0.310 0.000 0.974 135 V HN 0.516 nan 8.190 nan 0.000 0.480 136 P HA 0.090 nan 4.420 nan 0.000 0.266 136 P C 0.969 178.242 177.300 -0.045 0.000 1.195 136 P CA 0.090 63.154 63.100 -0.060 0.000 0.768 136 P CB 0.496 32.147 31.700 -0.081 0.000 0.838 137 L N 1.350 122.604 121.223 0.052 0.000 2.191 137 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 137 L C 2.005 178.901 176.870 0.043 0.000 1.103 137 L CA 1.297 56.215 54.840 0.130 0.000 0.769 137 L CB -0.718 41.377 42.059 0.060 0.000 0.908 137 L HN 0.457 nan 8.230 nan 0.000 0.438 138 D N 0.487 120.874 120.400 -0.021 0.000 2.192 138 D HA -0.219 4.421 4.640 -0.000 0.000 0.189 138 D C 2.118 178.362 176.300 -0.094 0.000 1.007 138 D CA 1.793 55.767 54.000 -0.043 0.000 0.859 138 D CB 0.002 40.772 40.800 -0.051 0.000 0.936 138 D HN 0.113 nan 8.370 nan 0.000 0.447 139 V N 0.112 119.884 119.914 -0.237 0.000 2.295 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 139 V C 2.366 178.152 176.094 -0.514 0.000 1.049 139 V CA 1.645 63.705 62.300 -0.399 0.000 1.024 139 V CB -0.680 30.739 31.823 -0.674 0.000 0.648 139 V HN 0.125 nan 8.190 nan 0.000 0.447 140 F N 0.703 120.428 119.950 -0.375 0.000 2.259 140 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 140 F C 2.411 178.119 175.800 -0.153 0.000 1.088 140 F CA 0.921 58.671 58.000 -0.417 0.000 1.358 140 F CB -1.108 37.661 39.000 -0.386 0.000 1.040 140 F HN 0.071 nan 8.300 nan 0.000 0.505 141 A N 0.557 123.412 122.820 0.058 0.000 1.908 141 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 141 A C 2.333 179.974 177.584 0.095 0.000 1.181 141 A CA 1.687 53.758 52.037 0.056 0.000 0.627 141 A CB -0.640 18.379 19.000 0.031 0.000 0.818 141 A HN 0.323 nan 8.150 nan 0.000 0.445 142 R N -1.868 118.701 120.500 0.115 0.000 2.090 142 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 142 R C 1.853 178.360 176.300 0.345 0.000 1.110 142 R CA 1.221 57.438 56.100 0.195 0.000 0.973 142 R CB -0.422 29.996 30.300 0.197 0.000 0.869 142 R HN 0.483 nan 8.270 nan 0.000 0.440 143 F N 1.775 121.795 119.950 0.118 0.000 2.091 143 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 143 F C 2.155 177.899 175.800 -0.093 0.000 1.103 143 F CA 1.314 59.365 58.000 0.084 0.000 1.228 143 F CB -0.546 38.537 39.000 0.138 0.000 0.984 143 F HN -0.074 nan 8.300 nan 0.000 0.477 144 K N -0.699 119.810 120.400 0.180 0.000 2.026 144 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 144 K C 1.994 178.614 176.600 0.032 0.000 1.048 144 K CA 1.912 58.234 56.287 0.057 0.000 0.929 144 K CB -0.699 31.824 32.500 0.038 0.000 0.713 144 K HN 0.198 nan 8.250 nan 0.000 0.439 145 T N 1.641 116.235 114.554 0.067 0.000 2.665 145 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 145 T C 1.656 176.391 174.700 0.058 0.000 1.035 145 T CA 1.644 63.781 62.100 0.062 0.000 1.151 145 T CB -0.207 68.709 68.868 0.080 0.000 0.862 145 T HN 0.363 nan 8.240 nan 0.000 0.438 146 E N 0.605 120.853 120.200 0.081 0.000 2.106 146 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 146 E C 2.251 178.858 176.600 0.012 0.000 0.984 146 E CA 0.693 57.156 56.400 0.105 0.000 0.806 146 E CB -0.270 29.595 29.700 0.274 0.000 0.750 146 E HN 0.403 nan 8.360 nan 0.000 0.458 147 L N 0.543 121.672 121.223 -0.157 0.000 2.141 147 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 147 L C 2.104 178.937 176.870 -0.060 0.000 1.094 147 L CA 0.791 55.515 54.840 -0.194 0.000 0.763 147 L CB -0.111 41.790 42.059 -0.263 0.000 0.908 147 L HN 0.136 nan 8.230 nan 0.000 0.437 148 L N -1.038 120.171 121.223 -0.023 0.000 2.599 148 L HA -0.046 4.294 4.340 -0.000 0.000 0.230 148 L C 2.048 178.929 176.870 0.018 0.000 1.141 148 L CA 0.487 55.329 54.840 0.004 0.000 0.877 148 L CB -0.133 41.936 42.059 0.016 0.000 1.009 148 L HN 0.167 nan 8.230 nan 0.000 0.447 149 K N -0.782 119.633 120.400 0.025 0.000 2.240 149 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 149 K C 0.138 176.759 176.600 0.035 0.000 1.053 149 K CA 0.419 56.727 56.287 0.035 0.000 0.973 149 K CB 0.568 33.098 32.500 0.050 0.000 0.924 149 K HN -0.072 nan 8.250 nan 0.000 0.477 150 D N 0.152 120.579 120.400 0.046 0.000 2.527 150 D HA 0.048 4.688 4.640 -0.000 0.000 0.242 150 D C 0.314 176.655 176.300 0.068 0.000 1.285 150 D CA -0.136 53.895 54.000 0.051 0.000 0.886 150 D CB 0.519 41.357 40.800 0.062 0.000 1.402 150 D HN 0.122 nan 8.370 nan 0.000 0.528 151 R N 1.586 122.102 120.500 0.028 0.000 2.115 151 R HA 0.035 4.375 4.340 -0.000 0.000 0.230 151 R C 1.640 177.970 176.300 0.051 0.000 1.111 151 R CA 1.371 57.482 56.100 0.019 0.000 0.976 151 R CB -0.176 30.092 30.300 -0.054 0.000 0.870 151 R HN 0.137 nan 8.270 nan 0.000 0.445 152 A N 1.258 124.095 122.820 0.028 0.000 1.883 152 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 152 A C 2.220 179.829 177.584 0.041 0.000 1.186 152 A CA 1.733 53.782 52.037 0.020 0.000 0.624 152 A CB -0.587 18.418 19.000 0.007 0.000 0.822 152 A HN 0.442 nan 8.150 nan 0.000 0.444 153 Q N -1.431 118.404 119.800 0.058 0.000 2.172 153 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 153 Q C 1.655 177.697 176.000 0.069 0.000 0.964 153 Q CA 1.564 57.399 55.803 0.054 0.000 0.855 153 Q CB -0.555 28.214 28.738 0.051 0.000 0.918 153 Q HN 0.636 nan 8.270 nan 0.000 0.444 154 F N -0.002 119.934 119.950 -0.024 0.000 2.069 154 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 154 F C 1.647 177.421 175.800 -0.044 0.000 1.113 154 F CA 1.644 59.620 58.000 -0.039 0.000 1.214 154 F CB -0.169 38.785 39.000 -0.077 0.000 0.978 154 F HN 0.105 nan 8.300 nan 0.000 0.474 155 I N -0.542 120.113 120.570 0.142 0.000 2.163 155 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 155 I C 2.762 178.887 176.117 0.013 0.000 1.085 155 I CA 1.651 62.966 61.300 0.025 0.000 1.347 155 I CB -0.876 37.104 38.000 -0.033 0.000 1.044 155 I HN 0.236 nan 8.210 nan 0.000 0.408 156 S N 0.516 116.221 115.700 0.009 0.000 2.359 156 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 156 S C 1.743 176.345 174.600 0.003 0.000 1.035 156 S CA 1.989 60.197 58.200 0.013 0.000 1.018 156 S CB -0.325 62.882 63.200 0.012 0.000 0.876 156 S HN 0.385 nan 8.310 nan 0.000 0.448 157 D N 0.016 120.391 120.400 -0.042 0.000 2.219 157 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 157 D C 1.468 177.720 176.300 -0.081 0.000 0.970 157 D CA 0.638 54.595 54.000 -0.071 0.000 0.851 157 D CB -0.438 40.287 40.800 -0.124 0.000 0.943 157 D HN 0.538 nan 8.370 nan 0.000 0.488 158 F N 1.412 121.175 119.950 -0.312 0.000 2.365 158 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 158 F C 1.854 177.619 175.800 -0.059 0.000 1.090 158 F CA 0.596 58.430 58.000 -0.278 0.000 1.408 158 F CB 0.113 38.879 39.000 -0.389 0.000 1.060 158 F HN -0.166 nan 8.300 nan 0.000 0.534 159 N N 0.977 119.699 118.700 0.038 0.000 2.094 159 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 159 N C 2.028 177.630 175.510 0.152 0.000 1.023 159 N CA 1.517 54.648 53.050 0.135 0.000 0.857 159 N CB -0.742 37.881 38.487 0.227 0.000 1.013 159 N HN 0.434 nan 8.380 nan 0.000 0.426 160 A N 1.626 124.481 122.820 0.059 0.000 1.845 160 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 160 A C -0.293 177.300 177.584 0.014 0.000 1.195 160 A CA 1.705 53.776 52.037 0.058 0.000 0.616 160 A CB -1.566 17.448 19.000 0.024 0.000 0.832 160 A HN 0.291 nan 8.150 nan 0.000 0.443 161 P HA -0.101 nan 4.420 nan 0.000 0.222 161 P C 1.542 178.756 177.300 -0.145 0.000 1.153 161 P CA 0.830 63.869 63.100 -0.101 0.000 0.798 161 P CB -0.206 31.419 31.700 -0.126 0.000 0.796 162 F N 0.224 119.889 119.950 -0.475 0.000 2.102 162 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 162 F C 1.859 177.509 175.800 -0.249 0.000 1.105 162 F CA 1.624 59.350 58.000 -0.456 0.000 1.239 162 F CB -0.506 38.088 39.000 -0.677 0.000 0.991 162 F HN -0.237 nan 8.300 nan 0.000 0.474 163 Y N 0.396 120.683 120.300 -0.022 0.000 2.511 163 Y HA 0.271 4.821 4.550 -0.000 0.000 0.279 163 Y C 1.864 177.737 175.900 -0.046 0.000 1.157 163 Y CA 0.243 58.294 58.100 -0.082 0.000 1.300 163 Y CB -0.239 38.240 38.460 0.030 0.000 1.052 163 Y HN 0.239 nan 8.280 nan 0.000 0.529 164 G N 0.402 109.256 108.800 0.091 0.000 2.153 164 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 164 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 164 G C 1.077 176.020 174.900 0.072 0.000 0.994 164 G CA 0.648 45.788 45.100 0.068 0.000 0.698 164 G HN 0.470 nan 8.290 nan 0.000 0.521 165 I N 1.184 121.811 120.570 0.095 0.000 2.335 165 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 165 I C 2.539 178.679 176.117 0.039 0.000 1.129 165 I CA 1.673 63.011 61.300 0.063 0.000 1.402 165 I CB -0.331 37.716 38.000 0.077 0.000 1.069 165 I HN 0.487 nan 8.210 nan 0.000 0.424 166 N N 1.161 119.882 118.700 0.036 0.000 2.573 166 N HA -0.164 4.576 4.740 -0.000 0.000 0.187 166 N C 1.020 176.543 175.510 0.022 0.000 1.107 166 N CA 0.951 54.015 53.050 0.023 0.000 0.918 166 N CB -0.211 38.286 38.487 0.017 0.000 0.966 166 N HN 0.316 nan 8.380 nan 0.000 0.448 167 K N -0.993 119.423 120.400 0.026 0.000 2.438 167 K HA 0.286 4.606 4.320 -0.000 0.000 0.205 167 K C 0.808 177.420 176.600 0.020 0.000 1.033 167 K CA 0.331 56.632 56.287 0.023 0.000 1.089 167 K CB 0.734 33.250 32.500 0.027 0.000 0.857 167 K HN 0.318 nan 8.250 nan 0.000 0.522 168 G N 1.026 109.837 108.800 0.019 0.000 2.195 168 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.224 168 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.224 168 G C 0.033 174.938 174.900 0.008 0.000 0.990 168 G CA -0.443 44.663 45.100 0.010 0.000 0.639 168 G HN 0.203 nan 8.290 nan 0.000 0.514 169 Q N 0.420 120.233 119.800 0.021 0.000 2.315 169 Q HA 0.330 4.670 4.340 -0.000 0.000 0.289 169 Q C 0.465 176.461 176.000 -0.007 0.000 1.044 169 Q CA 0.354 56.167 55.803 0.018 0.000 0.920 169 Q CB 1.593 30.363 28.738 0.053 0.000 1.214 169 Q HN 0.324 nan 8.270 nan 0.000 0.392 170 V N 3.652 123.545 119.914 -0.035 0.000 2.383 170 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 170 V C 0.065 176.101 176.094 -0.097 0.000 1.036 170 V CA -0.372 61.893 62.300 -0.058 0.000 0.889 170 V CB 1.500 33.286 31.823 -0.061 0.000 0.985 170 V HN 0.458 nan 8.190 nan 0.000 0.459 171 V N 4.034 123.875 119.914 -0.120 0.000 2.733 171 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 171 V C 0.150 176.141 176.094 -0.172 0.000 1.084 171 V CA -0.676 61.498 62.300 -0.210 0.000 0.905 171 V CB 2.539 34.140 31.823 -0.370 0.000 1.010 171 V HN 0.949 nan 8.190 nan 0.000 0.424 172 S N 3.886 119.486 115.700 -0.166 0.000 2.579 172 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 172 S C 0.876 175.414 174.600 -0.103 0.000 1.345 172 S CA -0.232 57.901 58.200 -0.113 0.000 1.031 172 S CB 1.040 64.182 63.200 -0.097 0.000 0.892 172 S HN 0.665 nan 8.310 nan 0.000 0.529 173 Q N 2.180 121.941 119.800 -0.065 0.000 2.135 173 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 173 Q C 2.308 178.283 176.000 -0.041 0.000 0.981 173 Q CA 1.893 57.669 55.803 -0.044 0.000 0.856 173 Q CB -1.318 27.403 28.738 -0.028 0.000 0.902 173 Q HN 0.995 nan 8.270 nan 0.000 0.425 174 G N 0.423 109.198 108.800 -0.042 0.000 2.459 174 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 174 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 174 G C 1.638 176.518 174.900 -0.034 0.000 1.183 174 G CA 1.121 46.203 45.100 -0.030 0.000 0.776 174 G HN 0.289 nan 8.290 nan 0.000 0.552 175 V N 0.580 120.452 119.914 -0.071 0.000 2.332 175 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 175 V C 2.933 178.999 176.094 -0.047 0.000 1.055 175 V CA 2.351 64.599 62.300 -0.088 0.000 1.038 175 V CB -0.587 31.103 31.823 -0.222 0.000 0.651 175 V HN 0.460 nan 8.190 nan 0.000 0.450 176 Q N -0.730 119.037 119.800 -0.056 0.000 2.124 176 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 176 Q C 2.356 178.381 176.000 0.042 0.000 0.977 176 Q CA 2.021 57.845 55.803 0.035 0.000 0.850 176 Q CB -0.363 28.388 28.738 0.022 0.000 0.901 176 Q HN 0.611 nan 8.270 nan 0.000 0.429 177 T N 0.817 115.377 114.554 0.010 0.000 2.708 177 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 177 T C 1.763 176.466 174.700 0.005 0.000 1.037 177 T CA 1.420 63.523 62.100 0.006 0.000 1.146 177 T CB -0.195 68.671 68.868 -0.003 0.000 0.865 177 T HN 0.329 nan 8.240 nan 0.000 0.435 178 Q N 0.238 120.042 119.800 0.006 0.000 2.096 178 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 178 Q C 2.224 178.227 176.000 0.005 0.000 0.982 178 Q CA 1.713 57.518 55.803 0.004 0.000 0.850 178 Q CB -0.241 28.504 28.738 0.012 0.000 0.901 178 Q HN 0.448 nan 8.270 nan 0.000 0.422 179 T N 1.435 116.013 114.554 0.039 0.000 2.708 179 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 179 T C 1.688 176.376 174.700 -0.020 0.000 1.037 179 T CA 1.260 63.379 62.100 0.032 0.000 1.146 179 T CB -0.292 68.665 68.868 0.150 0.000 0.865 179 T HN 0.241 nan 8.240 nan 0.000 0.435 180 L N 1.215 122.437 121.223 -0.000 0.000 2.027 180 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 180 L C 2.610 179.460 176.870 -0.034 0.000 1.074 180 L CA 1.874 56.703 54.840 -0.019 0.000 0.745 180 L CB -0.912 41.146 42.059 -0.001 0.000 0.898 180 L HN 0.266 nan 8.230 nan 0.000 0.433 181 Q N -0.463 119.320 119.800 -0.028 0.000 2.061 181 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 181 Q C 2.252 178.221 176.000 -0.052 0.000 0.984 181 Q CA 2.624 58.405 55.803 -0.036 0.000 0.846 181 Q CB -0.296 28.424 28.738 -0.030 0.000 0.902 181 Q HN 0.657 nan 8.270 nan 0.000 0.421 182 I N 0.562 121.096 120.570 -0.059 0.000 2.202 182 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 182 I C 2.460 178.531 176.117 -0.076 0.000 1.091 182 I CA 0.944 62.198 61.300 -0.078 0.000 1.368 182 I CB -0.421 37.521 38.000 -0.097 0.000 1.058 182 I HN 0.327 nan 8.210 nan 0.000 0.410 183 A N 0.715 123.485 122.820 -0.083 0.000 1.940 183 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 183 A C 2.260 179.789 177.584 -0.091 0.000 1.176 183 A CA 1.413 53.395 52.037 -0.093 0.000 0.631 183 A CB -0.840 18.076 19.000 -0.141 0.000 0.814 183 A HN 0.421 nan 8.150 nan 0.000 0.446 184 L N -0.589 120.588 121.223 -0.078 0.000 2.275 184 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 184 L C 2.219 179.042 176.870 -0.079 0.000 1.119 184 L CA 0.447 55.244 54.840 -0.073 0.000 0.790 184 L CB -0.424 41.603 42.059 -0.053 0.000 0.919 184 L HN 0.389 nan 8.230 nan 0.000 0.443 185 L N -0.174 121.002 121.223 -0.079 0.000 2.191 185 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 185 L C 1.617 178.419 176.870 -0.113 0.000 1.103 185 L CA 0.085 54.875 54.840 -0.084 0.000 0.769 185 L CB -0.690 41.321 42.059 -0.080 0.000 0.908 185 L HN 0.192 nan 8.230 nan 0.000 0.438 186 A N -0.141 122.588 122.820 -0.151 0.000 2.386 186 A HA 0.221 4.541 4.320 -0.000 0.000 0.246 186 A C 0.550 177.960 177.584 -0.290 0.000 1.089 186 A CA -0.053 51.798 52.037 -0.310 0.000 0.790 186 A CB 0.336 19.064 19.000 -0.454 0.000 1.042 186 A HN 0.136 nan 8.150 nan 0.000 0.497 187 S N 0.023 115.501 115.700 -0.371 0.000 2.549 187 S HA 0.168 4.638 4.470 -0.000 0.000 0.279 187 S C 1.123 175.598 174.600 -0.208 0.000 1.321 187 S CA -0.256 57.807 58.200 -0.229 0.000 1.054 187 S CB 0.123 63.207 63.200 -0.193 0.000 0.899 187 S HN 1.081 nan 8.310 nan 0.000 0.497 188 L N 5.329 126.489 121.223 -0.105 0.000 2.042 188 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 188 L C 2.251 179.090 176.870 -0.051 0.000 1.076 188 L CA 2.283 57.083 54.840 -0.067 0.000 0.749 188 L CB -0.829 41.218 42.059 -0.020 0.000 0.893 188 L HN 0.807 nan 8.230 nan 0.000 0.432 189 K N 0.237 120.614 120.400 -0.039 0.000 2.026 189 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 189 K C 2.006 178.540 176.600 -0.111 0.000 1.048 189 K CA 1.799 58.031 56.287 -0.091 0.000 0.929 189 K CB -0.766 31.680 32.500 -0.091 0.000 0.713 189 K HN 0.401 nan 8.250 nan 0.000 0.439 190 A N -0.103 122.653 122.820 -0.108 0.000 1.933 190 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 190 A C 2.286 179.957 177.584 0.145 0.000 1.175 190 A CA 2.263 54.280 52.037 -0.033 0.000 0.628 190 A CB -1.202 17.664 19.000 -0.222 0.000 0.814 190 A HN 0.482 nan 8.150 nan 0.000 0.444 191 T N -0.483 114.098 114.554 0.045 0.000 2.746 191 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 191 T C 1.876 176.831 174.700 0.425 0.000 1.039 191 T CA 1.674 63.969 62.100 0.325 0.000 1.142 191 T CB -0.342 68.553 68.868 0.045 0.000 0.866 191 T HN 0.168 nan 8.240 nan 0.000 0.444 192 V N 1.652 121.658 119.914 0.154 0.000 2.379 192 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 192 V C 2.325 178.409 176.094 -0.018 0.000 1.044 192 V CA 1.547 63.889 62.300 0.069 0.000 1.036 192 V CB -0.524 31.294 31.823 -0.007 0.000 0.664 192 V HN 0.360 nan 8.190 nan 0.000 0.453 193 D N -0.418 119.959 120.400 -0.039 0.000 2.149 193 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 193 D C 2.156 178.403 176.300 -0.087 0.000 0.990 193 D CA 1.496 55.438 54.000 -0.097 0.000 0.839 193 D CB -0.449 40.285 40.800 -0.110 0.000 0.948 193 D HN 0.431 nan 8.370 nan 0.000 0.460 194 C N 0.019 119.358 119.300 0.065 0.000 2.413 194 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 194 C C 2.876 177.393 174.990 -0.789 0.000 1.265 194 C CA 0.230 59.237 59.018 -0.019 0.000 1.752 194 C CB -0.817 27.164 27.740 0.401 0.000 1.998 194 C HN 0.187 nan 8.230 nan 0.000 0.489 195 V N 0.680 120.072 119.914 -0.870 0.000 2.287 195 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 195 V C 2.477 177.956 176.094 -1.025 0.000 1.053 195 V CA 2.642 64.104 62.300 -1.397 0.000 1.027 195 V CB -1.303 30.206 31.823 -0.522 0.000 0.646 195 V HN 0.595 nan 8.190 nan 0.000 0.447 196 T N 0.527 114.756 114.554 -0.542 0.000 2.665 196 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 196 T C 2.065 176.559 174.700 -0.343 0.000 1.035 196 T CA 1.905 63.780 62.100 -0.375 0.000 1.151 196 T CB -0.544 68.181 68.868 -0.238 0.000 0.862 196 T HN 0.597 nan 8.240 nan 0.000 0.438 197 A N 2.078 124.730 122.820 -0.280 0.000 1.858 197 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 197 A C 2.074 179.791 177.584 0.221 0.000 1.190 197 A CA 2.001 54.019 52.037 -0.031 0.000 0.617 197 A CB -0.983 17.968 19.000 -0.082 0.000 0.827 197 A HN 0.657 nan 8.150 nan 0.000 0.443 198 F N -0.383 119.689 119.950 0.203 0.000 2.325 198 F HA 0.322 4.849 4.527 -0.000 0.000 0.299 198 F C 2.213 177.962 175.800 -0.087 0.000 1.090 198 F CA 0.248 58.408 58.000 0.266 0.000 1.392 198 F CB -1.134 38.058 39.000 0.320 0.000 1.053 198 F HN 0.185 nan 8.300 nan 0.000 0.521 199 A N 0.616 123.135 122.820 -0.501 0.000 1.933 199 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 199 A C 2.097 179.440 177.584 -0.401 0.000 1.175 199 A CA 1.857 53.295 52.037 -0.999 0.000 0.628 199 A CB -0.610 17.640 19.000 -1.250 0.000 0.814 199 A HN 0.584 nan 8.150 nan 0.000 0.444 200 E N -1.404 118.654 120.200 -0.238 0.000 2.514 200 E HA 0.075 4.425 4.350 -0.000 0.000 0.215 200 E C -0.406 176.100 176.600 -0.157 0.000 0.946 200 E CA -0.089 56.210 56.400 -0.168 0.000 1.038 200 E CB 0.534 30.136 29.700 -0.164 0.000 1.069 200 E HN 0.353 nan 8.360 nan 0.000 0.503 201 T N 1.825 116.278 114.554 -0.168 0.000 2.794 201 T HA 0.094 4.444 4.350 -0.000 0.000 0.296 201 T C -0.397 173.956 174.700 -0.577 0.000 0.949 201 T CA -0.198 61.662 62.100 -0.401 0.000 1.101 201 T CB 1.030 69.581 68.868 -0.528 0.000 0.905 201 T HN -0.080 nan 8.240 nan 0.000 0.516 202 D N 1.989 122.072 120.400 -0.528 0.000 2.317 202 D HA 0.225 4.865 4.640 -0.000 0.000 0.234 202 D C -0.259 175.739 176.300 -0.503 0.000 1.112 202 D CA -0.841 52.922 54.000 -0.395 0.000 0.840 202 D CB 0.443 41.101 40.800 -0.238 0.000 1.078 202 D HN 0.414 nan 8.370 nan 0.000 0.486 203 F N 2.320 122.186 119.950 -0.140 0.000 2.660 203 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 203 F C 2.154 177.887 175.800 -0.112 0.000 1.103 203 F CA -0.399 57.522 58.000 -0.132 0.000 1.340 203 F CB 0.179 39.089 39.000 -0.150 0.000 1.048 203 F HN 0.209 nan 8.300 nan 0.000 0.551 204 R N 0.768 121.263 120.500 -0.008 0.000 2.091 204 R HA -0.134 4.205 4.340 -0.000 0.000 0.238 204 R C -0.490 175.797 176.300 -0.022 0.000 1.136 204 R CA 1.617 57.696 56.100 -0.034 0.000 0.959 204 R CB -1.675 28.570 30.300 -0.090 0.000 0.856 204 R HN 0.227 nan 8.270 nan 0.000 0.437 205 P HA -0.129 nan 4.420 nan 0.000 0.216 205 P C 0.176 177.474 177.300 -0.003 0.000 1.150 205 P CA 1.395 64.479 63.100 -0.027 0.000 0.837 205 P CB 0.016 31.688 31.700 -0.046 0.000 0.786 206 D N -1.358 119.060 120.400 0.029 0.000 2.123 206 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 206 D C 1.895 178.215 176.300 0.033 0.000 0.992 206 D CA 1.165 55.197 54.000 0.054 0.000 0.833 206 D CB -0.670 40.216 40.800 0.143 0.000 0.954 206 D HN 0.060 nan 8.370 nan 0.000 0.455 207 M N 0.500 120.117 119.600 0.030 0.000 2.149 207 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 207 M C 2.242 178.544 176.300 0.004 0.000 1.064 207 M CA 1.080 56.387 55.300 0.012 0.000 1.102 207 M CB -1.083 31.519 32.600 0.003 0.000 1.369 207 M HN 0.064 nan 8.290 nan 0.000 0.408 208 A N 0.042 122.862 122.820 -0.000 0.000 2.066 208 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 208 A C 2.158 179.740 177.584 -0.005 0.000 1.157 208 A CA 1.163 53.197 52.037 -0.005 0.000 0.670 208 A CB -0.411 18.583 19.000 -0.010 0.000 0.804 208 A HN 0.492 nan 8.150 nan 0.000 0.453 209 K N -0.657 119.740 120.400 -0.004 0.000 2.426 209 K HA 0.253 4.573 4.320 -0.000 0.000 0.193 209 K C -0.418 176.180 176.600 -0.004 0.000 1.028 209 K CA 0.010 56.291 56.287 -0.009 0.000 1.047 209 K CB 0.149 32.639 32.500 -0.017 0.000 0.821 209 K HN 0.438 nan 8.250 nan 0.000 0.513 210 I N 3.293 123.866 120.570 0.005 0.000 2.347 210 I HA -0.042 4.128 4.170 -0.000 0.000 0.294 210 I C 0.160 176.286 176.117 0.016 0.000 1.090 210 I CA -0.019 61.289 61.300 0.013 0.000 1.314 210 I CB 0.519 38.529 38.000 0.017 0.000 1.423 210 I HN 0.121 nan 8.210 nan 0.000 0.503 211 D N 6.656 127.067 120.400 0.017 0.000 2.696 211 D HA 0.130 4.770 4.640 -0.000 0.000 0.269 211 D C -0.209 176.107 176.300 0.027 0.000 1.319 211 D CA -0.115 53.896 54.000 0.018 0.000 0.826 211 D CB 0.128 40.932 40.800 0.008 0.000 1.086 211 D HN 0.221 nan 8.370 nan 0.000 0.481 212 V N -3.945 115.993 119.914 0.041 0.000 3.001 212 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 212 V C -2.876 173.269 176.094 0.086 0.000 1.099 212 V CA -2.555 59.778 62.300 0.056 0.000 0.989 212 V CB 1.414 33.276 31.823 0.065 0.000 1.040 212 V HN -0.277 nan 8.190 nan 0.000 0.434 213 P HA 0.300 nan 4.420 nan 0.000 0.262 213 P C -0.425 177.072 177.300 0.327 0.000 1.182 213 P CA 0.694 63.899 63.100 0.175 0.000 0.761 213 P CB 0.239 31.992 31.700 0.088 0.000 0.795 214 T N 3.366 118.078 114.554 0.264 0.000 2.916 214 T HA 0.505 4.855 4.350 -0.000 0.000 0.298 214 T C -1.106 173.581 174.700 -0.022 0.000 1.031 214 T CA -0.409 61.748 62.100 0.096 0.000 0.993 214 T CB 0.969 69.860 68.868 0.039 0.000 1.045 214 T HN 0.148 nan 8.240 nan 0.000 0.454 215 L N 4.211 125.227 121.223 -0.346 0.000 2.333 215 L HA 0.768 5.108 4.340 -0.000 0.000 0.280 215 L C -1.159 175.581 176.870 -0.216 0.000 1.004 215 L CA -0.575 54.068 54.840 -0.329 0.000 0.820 215 L CB 1.445 43.091 42.059 -0.688 0.000 1.247 215 L HN 0.453 nan 8.230 nan 0.000 0.416 216 V N 6.775 126.634 119.914 -0.091 0.000 2.370 216 V HA 0.484 4.604 4.120 -0.000 0.000 0.279 216 V C 0.196 176.264 176.094 -0.042 0.000 1.029 216 V CA -0.275 62.008 62.300 -0.029 0.000 0.870 216 V CB 1.123 32.966 31.823 0.034 0.000 0.984 216 V HN 0.623 nan 8.190 nan 0.000 0.451 217 I N 4.438 124.975 120.570 -0.056 0.000 2.474 217 I HA 0.603 4.773 4.170 -0.000 0.000 0.294 217 I C -0.620 175.378 176.117 -0.198 0.000 1.005 217 I CA -0.543 60.623 61.300 -0.223 0.000 1.113 217 I CB 1.922 39.724 38.000 -0.329 0.000 1.289 217 I HN 0.665 nan 8.210 nan 0.000 0.436 218 H N 2.113 120.864 119.070 -0.532 0.000 3.046 218 H HA 0.520 5.076 4.556 -0.000 0.000 0.363 218 H C -0.358 174.526 175.328 -0.741 0.000 1.203 218 H CA -0.519 55.265 56.048 -0.440 0.000 1.169 218 H CB 2.111 31.863 29.762 -0.017 0.000 1.851 218 H HN 0.729 nan 8.280 nan 0.000 0.546 219 G N 0.880 109.393 108.800 -0.479 0.000 2.353 219 G HA2 0.153 4.113 3.960 -0.000 0.000 0.284 219 G HA3 0.153 4.113 3.960 -0.000 0.000 0.284 219 G C 0.176 174.977 174.900 -0.166 0.000 1.172 219 G CA -0.299 44.573 45.100 -0.380 0.000 0.854 219 G HN 0.795 nan 8.290 nan 0.000 0.485 220 D N 0.769 120.999 120.400 -0.284 0.000 2.328 220 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 220 D C 1.547 177.838 176.300 -0.016 0.000 1.066 220 D CA 0.222 54.117 54.000 -0.177 0.000 0.861 220 D CB 0.224 40.843 40.800 -0.301 0.000 0.912 220 D HN 0.402 nan 8.370 nan 0.000 0.521 221 G N -0.158 108.633 108.800 -0.015 0.000 3.434 221 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.258 221 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.258 221 G C -0.026 174.912 174.900 0.064 0.000 1.128 221 G CA -0.473 44.644 45.100 0.029 0.000 0.792 221 G HN 0.126 nan 8.290 nan 0.000 0.539 222 D N 0.648 121.114 120.400 0.110 0.000 2.358 222 D HA 0.090 4.730 4.640 -0.000 0.000 0.258 222 D C 1.099 177.472 176.300 0.120 0.000 1.223 222 D CA 0.087 54.180 54.000 0.154 0.000 0.886 222 D CB 0.988 41.963 40.800 0.290 0.000 1.120 222 D HN 0.263 nan 8.370 nan 0.000 0.482 223 Q N 2.893 122.742 119.800 0.081 0.000 2.392 223 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 223 Q C 1.066 177.118 176.000 0.086 0.000 0.917 223 Q CA 0.130 55.976 55.803 0.071 0.000 0.939 223 Q CB 0.904 29.669 28.738 0.045 0.000 1.063 223 Q HN 0.548 nan 8.270 nan 0.000 0.516 224 I N -0.782 119.808 120.570 0.034 0.000 2.900 224 I HA 0.038 4.208 4.170 -0.000 0.000 0.251 224 I C 0.725 176.879 176.117 0.061 0.000 1.102 224 I CA 0.630 61.956 61.300 0.044 0.000 1.457 224 I CB 0.077 37.964 38.000 -0.188 0.000 1.285 224 I HN -0.221 nan 8.210 nan 0.000 0.459 225 V N 4.365 124.162 119.914 -0.195 0.000 2.275 225 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 225 V C -2.420 173.763 176.094 0.148 0.000 1.028 225 V CA -1.571 60.631 62.300 -0.164 0.000 0.810 225 V CB 0.794 32.364 31.823 -0.423 0.000 1.043 225 V HN 0.079 nan 8.190 nan 0.000 0.453 226 P HA 0.055 nan 4.420 nan 0.000 0.266 226 P C 0.815 178.126 177.300 0.018 0.000 1.215 226 P CA 0.082 63.262 63.100 0.134 0.000 0.763 226 P CB 0.385 32.154 31.700 0.114 0.000 0.806 227 F N 4.503 124.344 119.950 -0.181 0.000 2.087 227 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 227 F C 1.792 177.415 175.800 -0.295 0.000 1.100 227 F CA 1.640 59.337 58.000 -0.505 0.000 1.226 227 F CB -0.025 38.815 39.000 -0.266 0.000 0.983 227 F HN 0.264 nan 8.300 nan 0.000 0.479 228 E N -0.232 119.710 120.200 -0.429 0.000 2.204 228 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 228 E C 1.999 178.382 176.600 -0.363 0.000 0.990 228 E CA 1.771 57.858 56.400 -0.521 0.000 0.821 228 E CB -0.518 29.058 29.700 -0.206 0.000 0.750 228 E HN 0.622 nan 8.360 nan 0.000 0.477 229 T N -3.157 111.278 114.554 -0.198 0.000 3.044 229 T HA 0.123 4.473 4.350 -0.000 0.000 0.260 229 T C 1.342 176.080 174.700 0.064 0.000 1.019 229 T CA 0.567 62.655 62.100 -0.020 0.000 0.921 229 T CB 0.321 69.211 68.868 0.037 0.000 1.053 229 T HN 0.117 nan 8.240 nan 0.000 0.533 230 T N -1.503 112.989 114.554 -0.105 0.000 3.409 230 T HA 0.427 4.777 4.350 -0.000 0.000 0.188 230 T C 2.194 176.812 174.700 -0.138 0.000 0.929 230 T CA 0.626 62.688 62.100 -0.064 0.000 1.184 230 T CB -0.767 68.089 68.868 -0.019 0.000 1.570 230 T HN 0.105 nan 8.240 nan 0.000 0.367 231 G N 1.467 110.138 108.800 -0.215 0.000 2.469 231 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 231 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 231 G C 1.580 176.417 174.900 -0.105 0.000 1.150 231 G CA 1.420 46.505 45.100 -0.025 0.000 0.763 231 G HN 0.679 nan 8.290 nan 0.000 0.561 232 K N -0.139 119.969 120.400 -0.486 0.000 2.063 232 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 232 K C 2.513 178.983 176.600 -0.216 0.000 1.048 232 K CA 1.503 57.479 56.287 -0.518 0.000 0.928 232 K CB -0.166 31.723 32.500 -1.017 0.000 0.713 232 K HN 0.250 nan 8.250 nan 0.000 0.442 233 V N 0.691 120.499 119.914 -0.175 0.000 2.407 233 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 233 V C 2.349 178.417 176.094 -0.043 0.000 1.041 233 V CA 1.604 63.861 62.300 -0.073 0.000 1.040 233 V CB -0.407 31.408 31.823 -0.014 0.000 0.671 233 V HN 0.444 nan 8.190 nan 0.000 0.455 234 A N 0.481 123.277 122.820 -0.040 0.000 1.940 234 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 234 A C 2.385 179.964 177.584 -0.008 0.000 1.176 234 A CA 2.151 54.175 52.037 -0.021 0.000 0.631 234 A CB -0.752 18.238 19.000 -0.016 0.000 0.814 234 A HN 0.576 nan 8.150 nan 0.000 0.446 235 A N -0.570 122.249 122.820 -0.001 0.000 2.015 235 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 235 A C 1.891 179.481 177.584 0.010 0.000 1.163 235 A CA 1.559 53.605 52.037 0.015 0.000 0.646 235 A CB -0.360 18.663 19.000 0.038 0.000 0.806 235 A HN 0.668 nan 8.150 nan 0.000 0.448 236 E N -0.471 119.728 120.200 -0.002 0.000 2.140 236 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 236 E C 1.712 178.312 176.600 -0.000 0.000 0.973 236 E CA 0.433 56.832 56.400 -0.000 0.000 0.829 236 E CB -0.111 29.584 29.700 -0.008 0.000 0.781 236 E HN 0.583 nan 8.360 nan 0.000 0.466 237 L N 0.900 122.120 121.223 -0.005 0.000 2.313 237 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 237 L C 0.899 177.769 176.870 -0.000 0.000 1.119 237 L CA 0.373 55.209 54.840 -0.006 0.000 0.809 237 L CB 0.094 42.145 42.059 -0.014 0.000 0.933 237 L HN 0.050 nan 8.230 nan 0.000 0.449 238 I N 0.760 121.332 120.570 0.004 0.000 2.304 238 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 238 I C 0.108 176.235 176.117 0.016 0.000 1.018 238 I CA -0.593 60.713 61.300 0.009 0.000 1.260 238 I CB 1.033 39.039 38.000 0.010 0.000 1.390 238 I HN -0.061 nan 8.210 nan 0.000 0.475 239 K N 4.877 125.286 120.400 0.016 0.000 2.491 239 K HA 0.168 4.488 4.320 -0.000 0.000 0.279 239 K C 1.126 177.743 176.600 0.028 0.000 1.026 239 K CA 0.843 57.141 56.287 0.019 0.000 1.070 239 K CB 0.047 32.556 32.500 0.015 0.000 0.887 239 K HN 0.931 nan 8.250 nan 0.000 0.481 240 G N 1.306 110.125 108.800 0.030 0.000 2.148 240 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 240 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 240 G C 0.273 175.205 174.900 0.054 0.000 0.981 240 G CA 0.061 45.185 45.100 0.041 0.000 0.670 240 G HN 0.869 nan 8.290 nan 0.000 0.528 241 A N -0.252 122.596 122.820 0.047 0.000 2.407 241 A HA 0.619 4.939 4.320 -0.000 0.000 0.248 241 A C 0.490 178.107 177.584 0.055 0.000 1.082 241 A CA 0.676 52.744 52.037 0.051 0.000 0.785 241 A CB 0.504 19.523 19.000 0.030 0.000 1.020 241 A HN 0.735 nan 8.150 nan 0.000 0.489 242 E N 0.796 121.033 120.200 0.062 0.000 2.214 242 E HA 0.542 4.892 4.350 -0.000 0.000 0.274 242 E C -1.655 174.966 176.600 0.035 0.000 0.977 242 E CA -0.671 55.764 56.400 0.060 0.000 0.827 242 E CB 1.173 30.928 29.700 0.092 0.000 1.130 242 E HN 0.534 nan 8.360 nan 0.000 0.394 243 L N 3.395 124.643 121.223 0.042 0.000 2.362 243 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 243 L C -1.479 175.406 176.870 0.024 0.000 0.998 243 L CA -0.320 54.545 54.840 0.041 0.000 0.820 243 L CB 1.403 43.511 42.059 0.083 0.000 1.270 243 L HN 0.460 nan 8.230 nan 0.000 0.415 244 K N 4.318 124.706 120.400 -0.020 0.000 2.376 244 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 244 K C -1.502 175.004 176.600 -0.157 0.000 0.939 244 K CA -0.806 55.459 56.287 -0.037 0.000 0.809 244 K CB 2.442 34.950 32.500 0.014 0.000 1.121 244 K HN 0.401 nan 8.250 nan 0.000 0.425 245 V N 4.184 124.014 119.914 -0.140 0.000 2.357 245 V HA 0.230 4.350 4.120 -0.000 0.000 0.284 245 V C -0.886 175.136 176.094 -0.120 0.000 1.018 245 V CA -0.905 61.209 62.300 -0.311 0.000 0.841 245 V CB 0.516 32.080 31.823 -0.433 0.000 0.991 245 V HN 0.578 nan 8.190 nan 0.000 0.437 246 Y N 3.586 123.623 120.300 -0.438 0.000 2.404 246 Y HA 0.333 4.883 4.550 -0.000 0.000 0.344 246 Y C 0.894 176.591 175.900 -0.338 0.000 0.995 246 Y CA -1.436 56.423 58.100 -0.401 0.000 1.201 246 Y CB 0.425 38.493 38.460 -0.652 0.000 1.151 246 Y HN 0.537 nan 8.280 nan 0.000 0.517 247 K N 3.970 124.335 120.400 -0.057 0.000 2.447 247 K HA -0.050 4.270 4.320 -0.000 0.000 0.281 247 K C 0.158 176.737 176.600 -0.034 0.000 1.031 247 K CA 0.445 56.694 56.287 -0.064 0.000 1.019 247 K CB 0.229 32.708 32.500 -0.035 0.000 0.918 247 K HN 0.625 nan 8.250 nan 0.000 0.476 248 D N -0.280 120.091 120.400 -0.047 0.000 3.070 248 D HA -0.228 4.412 4.640 -0.000 0.000 0.220 248 D C -0.123 176.173 176.300 -0.007 0.000 1.176 248 D CA 1.406 55.399 54.000 -0.013 0.000 0.924 248 D CB -1.155 39.656 40.800 0.018 0.000 1.124 248 D HN 0.671 nan 8.370 nan 0.000 0.411 249 A N 0.704 123.463 122.820 -0.102 0.000 2.407 249 A HA 0.499 4.819 4.320 -0.000 0.000 0.248 249 A C -1.600 175.952 177.584 -0.054 0.000 1.082 249 A CA -0.614 51.319 52.037 -0.173 0.000 0.785 249 A CB 0.583 19.179 19.000 -0.673 0.000 1.020 249 A HN 0.030 nan 8.150 nan 0.000 0.489 250 P HA 0.142 nan 4.420 nan 0.000 0.293 250 P C 0.311 177.676 177.300 0.110 0.000 1.304 250 P CA -0.112 63.023 63.100 0.058 0.000 0.767 250 P CB 0.576 32.302 31.700 0.044 0.000 1.247 251 H N -0.057 118.964 119.070 -0.082 0.000 2.319 251 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 251 H C 1.545 176.736 175.328 -0.229 0.000 1.092 251 H CA 2.350 58.336 56.048 -0.102 0.000 1.302 251 H CB -0.986 28.681 29.762 -0.158 0.000 1.373 251 H HN 0.521 nan 8.280 nan 0.000 0.497 252 G N -0.229 108.099 108.800 -0.787 0.000 3.574 252 G HA2 0.069 4.029 3.960 -0.000 0.000 0.262 252 G HA3 0.069 4.029 3.960 -0.000 0.000 0.262 252 G C 0.617 175.307 174.900 -0.351 0.000 1.231 252 G CA 0.026 44.508 45.100 -1.030 0.000 1.608 252 G HN 0.535 nan 8.290 nan 0.000 0.628 253 F N -0.975 118.804 119.950 -0.284 0.000 2.748 253 F HA 0.344 4.871 4.527 -0.000 0.000 0.299 253 F C 2.004 177.763 175.800 -0.068 0.000 1.154 253 F CA 0.096 58.046 58.000 -0.083 0.000 1.446 253 F CB 0.012 38.942 39.000 -0.116 0.000 1.112 253 F HN 0.186 nan 8.300 nan 0.000 0.584 254 A N 0.729 123.134 122.820 -0.692 0.000 2.070 254 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 254 A C 2.182 179.627 177.584 -0.231 0.000 1.159 254 A CA 1.762 53.511 52.037 -0.481 0.000 0.656 254 A CB -1.062 17.485 19.000 -0.756 0.000 0.800 254 A HN 0.329 nan 8.150 nan 0.000 0.453 255 V N -0.170 119.643 119.914 -0.167 0.000 2.341 255 V HA -0.143 3.977 4.120 -0.000 0.000 0.240 255 V C 2.936 178.990 176.094 -0.066 0.000 1.035 255 V CA 2.220 64.458 62.300 -0.103 0.000 1.033 255 V CB -1.095 30.718 31.823 -0.017 0.000 0.678 255 V HN 0.759 nan 8.190 nan 0.000 0.464 256 T N -1.922 112.666 114.554 0.057 0.000 2.951 256 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 256 T C 1.039 175.725 174.700 -0.023 0.000 1.073 256 T CA 1.386 63.522 62.100 0.059 0.000 1.134 256 T CB -0.328 68.661 68.868 0.202 0.000 0.884 256 T HN 0.584 nan 8.240 nan 0.000 0.479 257 H N 0.008 119.105 119.070 0.046 0.000 2.528 257 H HA 0.762 5.318 4.556 -0.000 0.000 0.256 257 H C 1.538 176.886 175.328 0.033 0.000 1.204 257 H CA -0.302 55.769 56.048 0.038 0.000 0.955 257 H CB 0.028 29.875 29.762 0.141 0.000 1.817 257 H HN 0.383 nan 8.280 nan 0.000 0.579 258 A N 0.294 123.120 122.820 0.010 0.000 1.877 258 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 258 A C 2.220 179.767 177.584 -0.061 0.000 1.186 258 A CA 1.893 53.904 52.037 -0.043 0.000 0.620 258 A CB -0.219 18.679 19.000 -0.171 0.000 0.822 258 A HN 0.563 nan 8.150 nan 0.000 0.443 259 Q N -0.819 118.926 119.800 -0.092 0.000 2.050 259 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 259 Q C 2.312 178.251 176.000 -0.103 0.000 0.980 259 Q CA 1.917 57.652 55.803 -0.113 0.000 0.840 259 Q CB -0.215 28.473 28.738 -0.085 0.000 0.898 259 Q HN 0.801 nan 8.270 nan 0.000 0.424 260 Q N -0.094 119.662 119.800 -0.075 0.000 2.061 260 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 260 Q C 2.141 178.186 176.000 0.075 0.000 0.984 260 Q CA 1.651 57.407 55.803 -0.078 0.000 0.846 260 Q CB -0.161 28.403 28.738 -0.290 0.000 0.902 260 Q HN 0.443 nan 8.270 nan 0.000 0.421 261 L N 1.013 122.350 121.223 0.189 0.000 2.056 261 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 261 L C 1.634 178.559 176.870 0.091 0.000 1.078 261 L CA 1.803 56.816 54.840 0.289 0.000 0.749 261 L CB -0.729 41.530 42.059 0.334 0.000 0.901 261 L HN 0.203 nan 8.230 nan 0.000 0.433 262 N N 0.316 118.950 118.700 -0.109 0.000 2.069 262 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 262 N C 1.777 177.117 175.510 -0.283 0.000 1.031 262 N CA 1.850 54.643 53.050 -0.427 0.000 0.852 262 N CB -0.262 37.514 38.487 -1.185 0.000 1.018 262 N HN 0.551 nan 8.380 nan 0.000 0.423 263 E N 0.222 120.327 120.200 -0.159 0.000 2.110 263 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 263 E C 0.944 177.615 176.600 0.118 0.000 0.988 263 E CA 0.882 57.311 56.400 0.049 0.000 0.804 263 E CB 0.019 29.750 29.700 0.052 0.000 0.745 263 E HN 0.324 nan 8.360 nan 0.000 0.458 264 D N 0.445 120.921 120.400 0.126 0.000 2.183 264 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 264 D C 2.027 178.431 176.300 0.173 0.000 0.969 264 D CA 0.592 54.691 54.000 0.164 0.000 0.842 264 D CB -0.013 40.912 40.800 0.208 0.000 0.957 264 D HN 0.148 nan 8.370 nan 0.000 0.484 265 L N 0.177 121.493 121.223 0.156 0.000 2.017 265 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 265 L C 2.392 179.364 176.870 0.171 0.000 1.073 265 L CA 0.512 55.449 54.840 0.160 0.000 0.745 265 L CB -0.343 41.811 42.059 0.158 0.000 0.894 265 L HN 0.081 nan 8.230 nan 0.000 0.432 266 L N 0.283 121.620 121.223 0.190 0.000 2.042 266 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 266 L C 2.600 179.567 176.870 0.161 0.000 1.076 266 L CA 2.076 57.032 54.840 0.193 0.000 0.749 266 L CB -0.685 41.578 42.059 0.340 0.000 0.893 266 L HN 0.161 nan 8.230 nan 0.000 0.432 267 A N -1.398 121.528 122.820 0.176 0.000 1.969 267 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 267 A C 2.224 179.904 177.584 0.160 0.000 1.169 267 A CA 1.575 53.704 52.037 0.154 0.000 0.635 267 A CB -1.037 18.053 19.000 0.149 0.000 0.810 267 A HN 0.534 nan 8.150 nan 0.000 0.445 268 F N 0.570 120.543 119.950 0.038 0.000 2.146 268 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 268 F C 1.828 177.629 175.800 0.002 0.000 1.096 268 F CA 1.492 59.503 58.000 0.018 0.000 1.275 268 F CB -0.276 38.728 39.000 0.007 0.000 1.008 268 F HN 0.129 nan 8.300 nan 0.000 0.480 269 L N 0.109 121.319 121.223 -0.022 0.000 2.083 269 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 269 L C 1.902 178.743 176.870 -0.048 0.000 1.083 269 L CA 1.404 56.163 54.840 -0.135 0.000 0.752 269 L CB -0.586 41.297 42.059 -0.293 0.000 0.899 269 L HN 0.018 nan 8.230 nan 0.000 0.433 270 K N 0.425 120.839 120.400 0.023 0.000 2.476 270 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 270 K C 0.663 177.262 176.600 -0.002 0.000 1.025 270 K CA -0.252 56.069 56.287 0.057 0.000 1.138 270 K CB 0.062 32.624 32.500 0.104 0.000 0.860 270 K HN 0.374 nan 8.250 nan 0.000 0.515 271 R N 0.000 120.453 120.500 -0.079 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 271 R CB 0.000 30.201 30.300 -0.164 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535