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 3ia2_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 0.000 174.206 174.600 -0.657 0.000 1.055 1 S CA 0.000 57.743 58.200 -0.762 0.000 1.107 1 S CB 0.000 62.423 63.200 -1.295 0.000 0.593 2 T N 2.113 116.554 114.554 -0.188 0.000 2.909 2 T HA 0.805 5.155 4.350 -0.000 0.000 0.299 2 T C -1.354 173.557 174.700 0.352 0.000 1.073 2 T CA -0.645 61.523 62.100 0.114 0.000 0.999 2 T CB 0.942 69.849 68.868 0.065 0.000 1.098 2 T HN 0.582 nan 8.240 nan 0.000 0.477 3 F N 0.052 120.087 119.950 0.142 0.000 2.613 3 F HA 0.893 5.420 4.527 -0.000 0.000 0.314 3 F C -1.625 174.133 175.800 -0.069 0.000 1.075 3 F CA -1.307 56.602 58.000 -0.153 0.000 0.945 3 F CB 0.996 39.679 39.000 -0.529 0.000 1.310 3 F HN 0.289 nan 8.300 nan 0.000 0.467 4 V N 2.898 122.791 119.914 -0.035 0.000 2.370 4 V HA 0.733 4.853 4.120 -0.000 0.000 0.283 4 V C 0.532 176.645 176.094 0.033 0.000 1.023 4 V CA -0.522 61.727 62.300 -0.085 0.000 0.857 4 V CB 0.658 32.483 31.823 0.003 0.000 0.985 4 V HN 1.182 nan 8.190 nan 0.000 0.443 5 A N 4.331 127.114 122.820 -0.061 0.000 2.327 5 A HA 0.358 4.678 4.320 -0.000 0.000 0.255 5 A C 1.337 178.968 177.584 0.078 0.000 1.099 5 A CA -0.120 51.965 52.037 0.078 0.000 0.801 5 A CB 0.140 19.163 19.000 0.039 0.000 1.062 5 A HN 0.915 nan 8.150 nan 0.000 0.496 6 K N -0.023 120.433 120.400 0.093 0.000 2.113 6 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 6 K C 0.922 177.556 176.600 0.056 0.000 1.047 6 K CA 1.972 58.304 56.287 0.074 0.000 0.928 6 K CB -0.129 32.416 32.500 0.076 0.000 0.716 6 K HN 0.862 nan 8.250 nan 0.000 0.446 7 D N -1.382 119.050 120.400 0.053 0.000 2.340 7 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 7 D C 1.022 177.344 176.300 0.037 0.000 1.039 7 D CA 0.797 54.824 54.000 0.045 0.000 0.866 7 D CB 0.389 41.218 40.800 0.048 0.000 0.913 7 D HN 0.305 nan 8.370 nan 0.000 0.523 8 G N -0.535 108.283 108.800 0.030 0.000 2.194 8 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 8 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 8 G C 0.384 175.285 174.900 0.002 0.000 0.987 8 G CA 0.118 45.230 45.100 0.020 0.000 0.635 8 G HN 0.419 nan 8.290 nan 0.000 0.520 9 T N 1.652 116.205 114.554 -0.002 0.000 2.817 9 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 9 T C 0.453 175.097 174.700 -0.094 0.000 0.958 9 T CA 0.624 62.713 62.100 -0.019 0.000 1.157 9 T CB 1.319 70.192 68.868 0.009 0.000 0.898 9 T HN 0.531 nan 8.240 nan 0.000 0.536 10 Q N 3.886 123.642 119.800 -0.073 0.000 2.295 10 Q HA 0.385 4.725 4.340 -0.000 0.000 0.259 10 Q C -0.964 174.956 176.000 -0.133 0.000 0.976 10 Q CA -0.241 55.493 55.803 -0.114 0.000 0.923 10 Q CB 0.341 29.059 28.738 -0.034 0.000 1.185 10 Q HN 0.635 nan 8.270 nan 0.000 0.410 11 I N 4.626 125.005 120.570 -0.318 0.000 2.406 11 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 11 I C -0.834 175.323 176.117 0.066 0.000 0.999 11 I CA -1.054 60.119 61.300 -0.211 0.000 1.124 11 I CB 1.217 38.873 38.000 -0.574 0.000 1.289 11 I HN 0.669 nan 8.210 nan 0.000 0.441 12 Y N 8.396 128.775 120.300 0.133 0.000 2.309 12 Y HA 0.502 5.052 4.550 -0.000 0.000 0.327 12 Y C -0.770 175.368 175.900 0.397 0.000 1.172 12 Y CA -0.250 57.962 58.100 0.187 0.000 1.280 12 Y CB 0.669 39.191 38.460 0.103 0.000 1.234 12 Y HN 0.423 nan 8.280 nan 0.000 0.512 13 F N 2.607 122.260 119.950 -0.495 0.000 2.662 13 F HA 0.695 5.222 4.527 -0.000 0.000 0.312 13 F C -2.066 173.417 175.800 -0.529 0.000 1.113 13 F CA -1.602 56.236 58.000 -0.270 0.000 0.951 13 F CB 1.374 40.436 39.000 0.104 0.000 1.344 13 F HN 0.283 nan 8.300 nan 0.000 0.462 14 K N 1.138 121.429 120.400 -0.181 0.000 2.270 14 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 14 K C -1.865 174.691 176.600 -0.073 0.000 0.936 14 K CA -0.901 55.203 56.287 -0.306 0.000 0.809 14 K CB 2.027 34.202 32.500 -0.540 0.000 1.131 14 K HN 0.674 nan 8.250 nan 0.000 0.427 15 D N 2.727 123.136 120.400 0.016 0.000 2.421 15 D HA 0.233 4.873 4.640 -0.000 0.000 0.254 15 D C -1.391 175.115 176.300 0.344 0.000 1.238 15 D CA -0.399 53.722 54.000 0.201 0.000 0.919 15 D CB 0.595 41.590 40.800 0.325 0.000 1.152 15 D HN 0.300 nan 8.370 nan 0.000 0.552 16 W N 3.044 124.414 121.300 0.116 0.000 2.606 16 W HA 0.657 5.317 4.660 -0.000 0.000 0.332 16 W C 0.955 177.527 176.519 0.089 0.000 1.052 16 W CA -0.517 56.880 57.345 0.087 0.000 1.223 16 W CB 1.195 30.706 29.460 0.085 0.000 1.383 16 W HN 0.655 nan 8.180 nan 0.000 0.524 17 G N 1.385 110.343 108.800 0.264 0.000 2.693 17 G HA2 0.104 4.064 3.960 -0.000 0.000 0.226 17 G HA3 0.104 4.064 3.960 -0.000 0.000 0.226 17 G C -0.482 174.493 174.900 0.126 0.000 1.354 17 G CA -0.181 45.016 45.100 0.162 0.000 0.873 17 G HN 1.251 nan 8.290 nan 0.000 0.562 18 S N -1.249 114.504 115.700 0.087 0.000 2.618 18 S HA 1.086 5.556 4.470 -0.000 0.000 0.277 18 S C 0.430 175.045 174.600 0.025 0.000 1.138 18 S CA 0.603 58.835 58.200 0.054 0.000 0.844 18 S CB 1.765 64.980 63.200 0.025 0.000 1.127 18 S HN 3.143 nan 8.310 nan 0.000 0.474 19 G N 1.071 109.875 108.800 0.007 0.000 2.352 19 G HA2 0.062 4.022 3.960 -0.000 0.000 0.324 19 G HA3 0.062 4.022 3.960 -0.000 0.000 0.324 19 G C -1.567 173.343 174.900 0.016 0.000 1.249 19 G CA -0.987 44.090 45.100 -0.038 0.000 1.053 19 G HN 0.873 nan 8.290 nan 0.000 0.492 20 K N 1.827 122.239 120.400 0.020 0.000 2.448 20 K HA 0.321 4.641 4.320 -0.000 0.000 0.278 20 K C -2.202 174.501 176.600 0.172 0.000 1.009 20 K CA -0.553 55.796 56.287 0.104 0.000 0.995 20 K CB 0.750 33.344 32.500 0.157 0.000 0.917 20 K HN 0.335 nan 8.250 nan 0.000 0.481 21 P HA 0.111 nan 4.420 nan 0.000 0.285 21 P C -0.809 176.500 177.300 0.014 0.000 1.259 21 P CA -0.421 62.717 63.100 0.063 0.000 0.794 21 P CB 1.045 32.752 31.700 0.011 0.000 0.940 22 V N 4.912 124.813 119.914 -0.021 0.000 2.444 22 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 22 V C 0.171 176.066 176.094 -0.330 0.000 1.022 22 V CA -0.673 61.496 62.300 -0.219 0.000 0.850 22 V CB 1.699 33.368 31.823 -0.257 0.000 0.992 22 V HN 0.474 nan 8.190 nan 0.000 0.426 23 L N 5.485 126.454 121.223 -0.423 0.000 2.305 23 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 23 L C -1.295 175.273 176.870 -0.503 0.000 1.013 23 L CA -0.284 54.369 54.840 -0.312 0.000 0.819 23 L CB 1.044 42.990 42.059 -0.188 0.000 1.227 23 L HN 0.498 nan 8.230 nan 0.000 0.417 24 F N 2.935 122.669 119.950 -0.361 0.000 2.421 24 F HA 0.394 4.921 4.527 -0.000 0.000 0.337 24 F C 0.539 176.091 175.800 -0.414 0.000 1.105 24 F CA -0.313 57.235 58.000 -0.754 0.000 1.049 24 F CB 2.003 40.011 39.000 -1.653 0.000 1.139 24 F HN 0.336 nan 8.300 nan 0.000 0.479 25 S N 2.682 118.358 115.700 -0.040 0.000 2.566 25 S HA 0.372 4.842 4.470 -0.000 0.000 0.324 25 S C -0.610 174.193 174.600 0.338 0.000 1.081 25 S CA -0.793 57.414 58.200 0.012 0.000 1.105 25 S CB -0.280 63.000 63.200 0.134 0.000 0.981 25 S HN 0.711 nan 8.310 nan 0.000 0.464 26 H N 2.607 121.849 119.070 0.287 0.000 2.581 26 H HA 0.710 5.266 4.556 -0.000 0.000 0.369 26 H C 0.925 176.329 175.328 0.126 0.000 1.351 26 H CA -0.050 56.146 56.048 0.248 0.000 1.434 26 H CB -0.060 29.677 29.762 -0.041 0.000 1.558 26 H HN 0.586 nan 8.280 nan 0.000 0.608 27 G N -1.162 107.867 108.800 0.381 0.000 2.543 27 G HA2 0.153 4.113 3.960 -0.000 0.000 0.290 27 G HA3 0.153 4.113 3.960 -0.000 0.000 0.290 27 G C -1.159 173.908 174.900 0.279 0.000 1.310 27 G CA -1.035 44.259 45.100 0.324 0.000 1.025 27 G HN 0.750 nan 8.290 nan 0.000 0.502 28 W N -0.065 121.261 121.300 0.044 0.000 2.193 28 W HA 0.330 4.990 4.660 -0.000 0.000 0.338 28 W C 1.083 177.605 176.519 0.006 0.000 1.310 28 W CA 0.376 57.715 57.345 -0.011 0.000 1.243 28 W CB -0.070 29.479 29.460 0.148 0.000 1.165 28 W HN 0.523 nan 8.180 nan 0.000 0.566 29 L N 1.735 122.785 121.223 -0.288 0.000 3.395 29 L HA -0.378 3.962 4.340 -0.000 0.000 0.399 29 L C 1.005 177.813 176.870 -0.103 0.000 0.701 29 L CA 0.978 55.669 54.840 -0.250 0.000 2.975 29 L CB -1.734 40.013 42.059 -0.520 0.000 0.774 29 L HN 0.464 nan 8.230 nan 0.000 0.717 30 L N 0.172 121.298 121.223 -0.163 0.000 2.855 30 L HA 0.493 4.833 4.340 -0.000 0.000 0.204 30 L C 0.381 176.926 176.870 -0.541 0.000 1.206 30 L CA 0.337 55.017 54.840 -0.267 0.000 0.942 30 L CB 0.168 42.081 42.059 -0.243 0.000 1.832 30 L HN 0.292 nan 8.230 nan 0.000 0.522 31 D N -2.359 117.623 120.400 -0.697 0.000 2.946 31 D HA 0.268 4.908 4.640 -0.000 0.000 0.337 31 D C 0.283 176.263 176.300 -0.533 0.000 1.332 31 D CA -0.055 53.381 54.000 -0.939 0.000 0.935 31 D CB 0.638 41.223 40.800 -0.359 0.000 1.440 31 D HN 0.403 nan 8.370 nan 0.000 0.540 32 A N -0.391 122.330 122.820 -0.166 0.000 2.076 32 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 32 A C 1.310 178.891 177.584 -0.004 0.000 1.160 32 A CA 1.961 54.045 52.037 0.078 0.000 0.653 32 A CB -0.946 18.157 19.000 0.173 0.000 0.801 32 A HN 0.502 nan 8.150 nan 0.000 0.455 33 D N -0.078 120.265 120.400 -0.095 0.000 2.263 33 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 33 D C 1.934 178.139 176.300 -0.158 0.000 0.971 33 D CA 1.541 55.479 54.000 -0.102 0.000 0.867 33 D CB -0.458 40.287 40.800 -0.093 0.000 0.929 33 D HN 0.803 nan 8.370 nan 0.000 0.492 34 M N -2.446 116.980 119.600 -0.291 0.000 2.446 34 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 34 M C 1.120 177.121 176.300 -0.499 0.000 1.066 34 M CA 1.243 56.278 55.300 -0.442 0.000 1.087 34 M CB -0.430 31.773 32.600 -0.662 0.000 1.406 34 M HN -0.024 nan 8.290 nan 0.000 0.459 35 W N 1.825 122.992 121.300 -0.222 0.000 3.278 35 W HA 0.162 4.822 4.660 -0.000 0.000 0.308 35 W C 2.053 178.389 176.519 -0.306 0.000 1.253 35 W CA 0.081 57.208 57.345 -0.364 0.000 1.759 35 W CB 0.038 29.121 29.460 -0.628 0.000 1.093 35 W HN 0.428 nan 8.180 nan 0.000 0.648 36 E N 0.092 120.267 120.200 -0.042 0.000 2.114 36 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 36 E C 1.207 177.780 176.600 -0.046 0.000 1.008 36 E CA 1.690 58.045 56.400 -0.075 0.000 0.810 36 E CB -1.097 28.499 29.700 -0.173 0.000 0.739 36 E HN 0.380 nan 8.360 nan 0.000 0.456 37 Y N 1.162 121.503 120.300 0.069 0.000 2.263 37 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 37 Y C 2.574 178.551 175.900 0.130 0.000 1.130 37 Y CA 1.350 59.507 58.100 0.095 0.000 1.179 37 Y CB -0.214 38.269 38.460 0.039 0.000 0.998 37 Y HN 0.020 nan 8.280 nan 0.000 0.532 38 Q N -0.360 119.567 119.800 0.212 0.000 2.119 38 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 38 Q C 2.215 178.321 176.000 0.176 0.000 0.972 38 Q CA 1.560 57.463 55.803 0.167 0.000 0.847 38 Q CB -0.328 28.461 28.738 0.086 0.000 0.903 38 Q HN 0.522 nan 8.270 nan 0.000 0.433 39 M N -0.180 119.450 119.600 0.051 0.000 2.099 39 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 39 M C 2.121 178.653 176.300 0.386 0.000 1.067 39 M CA 1.310 56.715 55.300 0.175 0.000 1.124 39 M CB -0.247 32.367 32.600 0.023 0.000 1.353 39 M HN 0.164 nan 8.290 nan 0.000 0.410 40 E N 0.182 120.612 120.200 0.383 0.000 2.077 40 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 40 E C 1.879 178.632 176.600 0.256 0.000 0.989 40 E CA 1.518 58.089 56.400 0.284 0.000 0.800 40 E CB -0.307 29.503 29.700 0.183 0.000 0.746 40 E HN 0.545 nan 8.360 nan 0.000 0.452 41 Y N 1.039 121.448 120.300 0.182 0.000 2.097 41 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 41 Y C 2.330 178.341 175.900 0.184 0.000 1.152 41 Y CA 1.993 60.193 58.100 0.167 0.000 1.136 41 Y CB -0.274 38.286 38.460 0.168 0.000 0.975 41 Y HN -0.003 nan 8.280 nan 0.000 0.498 42 L N -1.490 119.953 121.223 0.367 0.000 2.131 42 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 42 L C 2.428 179.486 176.870 0.314 0.000 1.087 42 L CA 1.186 56.220 54.840 0.324 0.000 0.767 42 L CB -0.551 41.704 42.059 0.325 0.000 0.917 42 L HN 0.049 nan 8.230 nan 0.000 0.441 43 S N -0.835 115.036 115.700 0.286 0.000 2.453 43 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 43 S C 1.993 176.669 174.600 0.128 0.000 1.005 43 S CA 0.877 59.221 58.200 0.241 0.000 0.949 43 S CB 0.015 63.390 63.200 0.292 0.000 0.774 43 S HN 0.293 nan 8.310 nan 0.000 0.510 44 S N 0.741 116.489 115.700 0.081 0.000 2.603 44 S HA 0.184 4.654 4.470 -0.000 0.000 0.220 44 S C 1.072 175.662 174.600 -0.017 0.000 0.967 44 S CA 0.218 58.423 58.200 0.007 0.000 0.920 44 S CB 0.109 63.295 63.200 -0.023 0.000 0.773 44 S HN 0.354 nan 8.310 nan 0.000 0.529 45 R N 0.085 120.601 120.500 0.026 0.000 2.690 45 R HA 0.295 4.635 4.340 -0.000 0.000 0.419 45 R C 0.847 177.181 176.300 0.057 0.000 1.090 45 R CA 0.217 56.335 56.100 0.030 0.000 1.064 45 R CB 0.761 31.060 30.300 -0.002 0.000 1.391 45 R HN 0.286 nan 8.270 nan 0.000 0.586 46 G N 0.125 108.919 108.800 -0.009 0.000 2.141 46 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.231 46 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.231 46 G C -0.412 174.279 174.900 -0.349 0.000 0.984 46 G CA -0.258 44.731 45.100 -0.185 0.000 0.660 46 G HN 0.272 nan 8.290 nan 0.000 0.525 47 Y N -0.581 119.758 120.300 0.065 0.000 2.549 47 Y HA 0.720 5.270 4.550 -0.000 0.000 0.339 47 Y C 0.705 176.670 175.900 0.108 0.000 1.053 47 Y CA -1.134 57.016 58.100 0.083 0.000 1.105 47 Y CB 1.241 39.764 38.460 0.105 0.000 1.258 47 Y HN 0.152 nan 8.280 nan 0.000 0.478 48 R N 1.480 122.136 120.500 0.259 0.000 2.229 48 R HA 0.429 4.769 4.340 -0.000 0.000 0.328 48 R C -1.067 175.372 176.300 0.231 0.000 1.009 48 R CA -0.360 55.867 56.100 0.213 0.000 0.864 48 R CB 0.544 30.929 30.300 0.141 0.000 1.085 48 R HN 0.849 nan 8.270 nan 0.000 0.453 49 T N 2.639 117.355 114.554 0.271 0.000 2.823 49 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 49 T C 0.105 174.914 174.700 0.182 0.000 0.998 49 T CA -0.763 61.503 62.100 0.277 0.000 0.994 49 T CB 1.147 70.241 68.868 0.377 0.000 0.960 49 T HN 0.458 nan 8.240 nan 0.000 0.448 50 I N 1.798 122.466 120.570 0.164 0.000 2.545 50 I HA 0.729 4.899 4.170 -0.000 0.000 0.292 50 I C -0.356 175.858 176.117 0.162 0.000 1.040 50 I CA -1.249 60.124 61.300 0.123 0.000 1.068 50 I CB 2.122 40.169 38.000 0.077 0.000 1.251 50 I HN 0.985 nan 8.210 nan 0.000 0.424 51 A N 5.630 128.538 122.820 0.147 0.000 2.488 51 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 51 A C -1.154 176.607 177.584 0.295 0.000 1.045 51 A CA -0.448 51.689 52.037 0.167 0.000 0.703 51 A CB 1.100 20.131 19.000 0.051 0.000 1.271 51 A HN 0.620 nan 8.150 nan 0.000 0.400 52 F N 0.054 120.165 119.950 0.268 0.000 2.523 52 F HA 0.813 5.340 4.527 -0.000 0.000 0.329 52 F C -0.722 175.333 175.800 0.425 0.000 1.061 52 F CA -1.332 56.877 58.000 0.348 0.000 0.967 52 F CB 1.048 40.234 39.000 0.310 0.000 1.218 52 F HN 0.324 nan 8.300 nan 0.000 0.480 53 D N 2.008 122.734 120.400 0.542 0.000 2.313 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.239 53 D C -0.009 176.657 176.300 0.609 0.000 1.142 53 D CA -0.243 54.036 54.000 0.465 0.000 0.847 53 D CB 1.120 42.136 40.800 0.361 0.000 1.082 53 D HN 0.621 nan 8.370 nan 0.000 0.480 54 R N 2.204 123.074 120.500 0.615 0.000 2.638 54 R HA -0.031 4.309 4.340 -0.000 0.000 0.268 54 R C 0.407 176.985 176.300 0.463 0.000 1.006 54 R CA -0.460 55.905 56.100 0.442 0.000 1.088 54 R CB 0.602 30.856 30.300 -0.078 0.000 0.950 54 R HN 0.471 nan 8.270 nan 0.000 0.419 55 R N 2.757 123.479 120.500 0.369 0.000 2.523 55 R HA 0.039 4.379 4.340 -0.000 0.000 0.281 55 R C 0.671 177.188 176.300 0.362 0.000 0.969 55 R CA 0.589 56.878 56.100 0.315 0.000 1.093 55 R CB 0.054 30.528 30.300 0.290 0.000 0.917 55 R HN 0.893 nan 8.270 nan 0.000 0.408 56 G N 1.344 110.255 108.800 0.184 0.000 2.176 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 56 G C -0.352 174.326 174.900 -0.371 0.000 0.979 56 G CA 0.132 45.192 45.100 -0.066 0.000 0.641 56 G HN 0.551 nan 8.290 nan 0.000 0.530 57 F N -0.266 119.735 119.950 0.085 0.000 2.593 57 F HA 0.646 5.173 4.527 -0.000 0.000 0.320 57 F C 1.365 177.169 175.800 0.006 0.000 1.060 57 F CA 0.359 58.385 58.000 0.043 0.000 0.940 57 F CB 1.424 40.483 39.000 0.098 0.000 1.268 57 F HN 0.833 nan 8.300 nan 0.000 0.475 58 G N 1.883 110.747 108.800 0.107 0.000 2.629 58 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.313 58 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.313 58 G C 0.832 175.701 174.900 -0.052 0.000 1.217 58 G CA 0.671 45.762 45.100 -0.014 0.000 0.994 58 G HN 0.697 nan 8.290 nan 0.000 0.549 59 R N 0.763 121.202 120.500 -0.102 0.000 2.334 59 R HA 0.428 4.768 4.340 -0.000 0.000 0.216 59 R C 0.992 177.293 176.300 0.001 0.000 0.905 59 R CA 0.475 56.481 56.100 -0.156 0.000 1.064 59 R CB 0.339 30.328 30.300 -0.519 0.000 1.046 59 R HN 0.300 nan 8.270 nan 0.000 0.508 60 S N 0.649 116.403 115.700 0.091 0.000 2.632 60 S HA 0.101 4.571 4.470 -0.000 0.000 0.267 60 S C -0.119 174.521 174.600 0.067 0.000 1.276 60 S CA -0.695 57.580 58.200 0.125 0.000 0.998 60 S CB 0.880 64.198 63.200 0.196 0.000 0.953 60 S HN 0.069 nan 8.310 nan 0.000 0.547 61 D N 1.553 121.985 120.400 0.053 0.000 2.364 61 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 61 D C 0.036 176.362 176.300 0.044 0.000 1.221 61 D CA 0.528 54.550 54.000 0.036 0.000 0.891 61 D CB 0.290 41.107 40.800 0.028 0.000 1.190 61 D HN 0.407 nan 8.370 nan 0.000 0.449 62 Q N 1.168 120.989 119.800 0.034 0.000 2.788 62 Q HA 0.271 4.611 4.340 -0.000 0.000 0.285 62 Q C -2.081 173.962 176.000 0.071 0.000 1.063 62 Q CA -1.478 54.343 55.803 0.030 0.000 0.958 62 Q CB 1.256 29.992 28.738 -0.004 0.000 1.211 62 Q HN 0.262 nan 8.270 nan 0.000 0.478 63 P HA -0.105 nan 4.420 nan 0.000 0.271 63 P C 0.148 177.543 177.300 0.160 0.000 1.218 63 P CA -0.322 62.851 63.100 0.122 0.000 0.780 63 P CB 1.131 32.892 31.700 0.102 0.000 0.901 64 W N 3.123 124.429 121.300 0.010 0.000 2.436 64 W HA -0.075 4.585 4.660 -0.000 0.000 0.284 64 W C -0.073 176.452 176.519 0.009 0.000 1.225 64 W CA 1.423 58.771 57.345 0.005 0.000 1.271 64 W CB 0.155 29.613 29.460 -0.002 0.000 1.114 64 W HN 0.383 nan 8.180 nan 0.000 0.559 65 T N -3.206 111.398 114.554 0.083 0.000 2.952 65 T HA 0.549 4.899 4.350 -0.000 0.000 0.286 65 T C 0.837 175.522 174.700 -0.025 0.000 1.024 65 T CA 0.243 62.334 62.100 -0.016 0.000 1.029 65 T CB 1.557 70.472 68.868 0.077 0.000 1.094 65 T HN 0.386 nan 8.240 nan 0.000 0.515 66 G N 1.391 110.147 108.800 -0.073 0.000 2.141 66 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 66 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 66 G C 0.104 174.903 174.900 -0.168 0.000 0.982 66 G CA -0.287 44.760 45.100 -0.088 0.000 0.662 66 G HN 0.826 nan 8.290 nan 0.000 0.527 67 N N 1.907 120.506 118.700 -0.168 0.000 3.303 67 N HA 0.370 5.110 4.740 -0.000 0.000 0.304 67 N C -0.195 175.034 175.510 -0.469 0.000 1.302 67 N CA 1.039 54.000 53.050 -0.149 0.000 1.213 67 N CB 0.320 38.821 38.487 0.023 0.000 1.481 67 N HN 0.869 nan 8.380 nan 0.000 0.546 68 D N -2.695 117.112 120.400 -0.987 0.000 2.583 68 D HA 0.152 4.792 4.640 -0.000 0.000 0.248 68 D C 0.363 176.030 176.300 -1.056 0.000 1.209 68 D CA -0.742 52.783 54.000 -0.791 0.000 0.848 68 D CB 0.381 40.967 40.800 -0.357 0.000 1.431 68 D HN -0.180 nan 8.370 nan 0.000 0.436 69 Y N 0.232 120.324 120.300 -0.347 0.000 2.274 69 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 69 Y C 1.595 177.512 175.900 0.028 0.000 1.145 69 Y CA 1.383 59.492 58.100 0.015 0.000 1.203 69 Y CB -0.239 38.371 38.460 0.249 0.000 0.984 69 Y HN 0.459 nan 8.280 nan 0.000 0.533 70 D N -1.037 119.416 120.400 0.089 0.000 2.097 70 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 70 D C 2.122 178.467 176.300 0.075 0.000 0.989 70 D CA 1.936 55.987 54.000 0.085 0.000 0.827 70 D CB -0.508 40.304 40.800 0.019 0.000 0.966 70 D HN 0.264 nan 8.370 nan 0.000 0.456 71 T N 0.839 115.358 114.554 -0.058 0.000 2.777 71 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 71 T C 1.742 176.522 174.700 0.135 0.000 1.040 71 T CA 0.655 62.744 62.100 -0.017 0.000 1.141 71 T CB -0.364 68.428 68.868 -0.126 0.000 0.868 71 T HN 0.027 nan 8.240 nan 0.000 0.444 72 F N 2.065 122.093 119.950 0.130 0.000 2.095 72 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 72 F C 2.746 178.640 175.800 0.157 0.000 1.104 72 F CA 0.278 58.363 58.000 0.142 0.000 1.232 72 F CB -1.559 37.529 39.000 0.148 0.000 0.987 72 F HN 0.165 nan 8.300 nan 0.000 0.475 73 A N -0.029 123.038 122.820 0.411 0.000 1.933 73 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 73 A C 1.964 179.732 177.584 0.307 0.000 1.175 73 A CA 2.007 54.268 52.037 0.374 0.000 0.628 73 A CB -0.832 18.410 19.000 0.404 0.000 0.814 73 A HN 0.284 nan 8.150 nan 0.000 0.444 74 D N 0.102 120.675 120.400 0.287 0.000 2.178 74 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 74 D C 1.247 177.604 176.300 0.094 0.000 0.974 74 D CA 1.070 55.211 54.000 0.235 0.000 0.841 74 D CB -0.330 40.610 40.800 0.233 0.000 0.953 74 D HN 0.371 nan 8.370 nan 0.000 0.478 75 D N 0.339 120.808 120.400 0.115 0.000 2.097 75 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 75 D C 2.282 178.503 176.300 -0.132 0.000 0.989 75 D CA 0.425 54.481 54.000 0.094 0.000 0.827 75 D CB -0.199 40.683 40.800 0.137 0.000 0.966 75 D HN 0.257 nan 8.370 nan 0.000 0.456 76 I N 1.155 121.574 120.570 -0.252 0.000 2.226 76 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 76 I C 2.456 178.246 176.117 -0.546 0.000 1.100 76 I CA 1.036 62.039 61.300 -0.496 0.000 1.374 76 I CB -0.214 37.534 38.000 -0.419 0.000 1.057 76 I HN -0.073 nan 8.210 nan 0.000 0.413 77 A N -0.011 122.577 122.820 -0.387 0.000 1.940 77 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 77 A C 2.272 179.673 177.584 -0.306 0.000 1.176 77 A CA 2.024 53.854 52.037 -0.345 0.000 0.631 77 A CB -0.679 17.955 19.000 -0.609 0.000 0.814 77 A HN 0.499 nan 8.150 nan 0.000 0.446 78 Q N -1.216 118.419 119.800 -0.275 0.000 2.172 78 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 78 Q C 1.905 177.548 176.000 -0.594 0.000 0.964 78 Q CA 1.328 56.972 55.803 -0.265 0.000 0.855 78 Q CB -0.186 28.526 28.738 -0.043 0.000 0.918 78 Q HN 0.560 nan 8.270 nan 0.000 0.444 79 L N 0.159 120.814 121.223 -0.946 0.000 2.072 79 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 79 L C 1.839 178.329 176.870 -0.635 0.000 1.079 79 L CA 1.556 55.678 54.840 -1.197 0.000 0.752 79 L CB -0.366 40.975 42.059 -1.196 0.000 0.906 79 L HN 0.309 nan 8.230 nan 0.000 0.436 80 I N -0.430 119.840 120.570 -0.500 0.000 2.226 80 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 80 I C 2.395 178.375 176.117 -0.228 0.000 1.100 80 I CA 1.065 62.162 61.300 -0.338 0.000 1.374 80 I CB -0.370 37.429 38.000 -0.335 0.000 1.057 80 I HN 0.300 nan 8.210 nan 0.000 0.413 81 E N -0.150 119.929 120.200 -0.201 0.000 2.072 81 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 81 E C 2.021 178.558 176.600 -0.105 0.000 0.985 81 E CA 1.354 57.684 56.400 -0.116 0.000 0.801 81 E CB -0.608 29.046 29.700 -0.077 0.000 0.750 81 E HN 0.568 nan 8.360 nan 0.000 0.452 82 H N 0.632 119.548 119.070 -0.255 0.000 2.390 82 H HA -0.048 4.508 4.556 -0.000 0.000 0.298 82 H C 1.787 177.018 175.328 -0.161 0.000 1.106 82 H CA 1.528 57.448 56.048 -0.214 0.000 1.297 82 H CB -0.111 29.441 29.762 -0.351 0.000 1.375 82 H HN 0.040 nan 8.280 nan 0.000 0.509 83 L N -0.564 120.500 121.223 -0.265 0.000 2.607 83 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 83 L C 0.451 177.228 176.870 -0.154 0.000 1.123 83 L CA 0.477 55.175 54.840 -0.236 0.000 0.890 83 L CB 0.171 42.121 42.059 -0.182 0.000 1.103 83 L HN 0.259 nan 8.230 nan 0.000 0.468 84 D N 1.444 121.761 120.400 -0.137 0.000 2.689 84 D HA -0.199 4.441 4.640 -0.000 0.000 0.237 84 D C -0.096 176.160 176.300 -0.073 0.000 1.148 84 D CA 0.518 54.464 54.000 -0.090 0.000 0.656 84 D CB -0.933 39.824 40.800 -0.073 0.000 1.050 84 D HN 0.152 nan 8.370 nan 0.000 0.426 85 L N 0.214 121.384 121.223 -0.088 0.000 2.426 85 L HA 0.234 4.574 4.340 -0.000 0.000 0.271 85 L C 1.166 178.011 176.870 -0.042 0.000 1.169 85 L CA 0.188 54.987 54.840 -0.068 0.000 0.836 85 L CB 0.614 42.615 42.059 -0.097 0.000 1.112 85 L HN -0.063 nan 8.230 nan 0.000 0.465 86 K N 2.071 122.456 120.400 -0.025 0.000 2.426 86 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 86 K C -0.307 176.292 176.600 -0.002 0.000 0.941 86 K CA -0.811 55.470 56.287 -0.009 0.000 0.808 86 K CB 1.972 34.468 32.500 -0.007 0.000 1.265 86 K HN 0.536 nan 8.250 nan 0.000 0.432 87 E N -0.069 120.134 120.200 0.006 0.000 2.297 87 E HA -0.185 4.165 4.350 -0.000 0.000 0.228 87 E C 0.163 176.768 176.600 0.009 0.000 1.213 87 E CA 0.421 56.828 56.400 0.010 0.000 0.712 87 E CB -1.643 28.064 29.700 0.010 0.000 1.202 87 E HN 0.447 nan 8.360 nan 0.000 0.376 88 V N -1.894 118.019 119.914 -0.002 0.000 2.649 88 V HA 0.371 4.491 4.120 -0.000 0.000 0.292 88 V C 0.620 176.700 176.094 -0.023 0.000 1.055 88 V CA -0.199 62.085 62.300 -0.027 0.000 1.023 88 V CB 1.848 33.632 31.823 -0.064 0.000 0.992 88 V HN 0.118 nan 8.190 nan 0.000 0.480 89 T N 7.105 121.628 114.554 -0.051 0.000 2.743 89 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 89 T C -0.106 174.501 174.700 -0.155 0.000 0.972 89 T CA -0.202 61.872 62.100 -0.043 0.000 0.967 89 T CB 0.475 69.337 68.868 -0.011 0.000 0.926 89 T HN 0.617 nan 8.240 nan 0.000 0.459 90 L N 3.811 124.967 121.223 -0.112 0.000 2.305 90 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 90 L C -0.334 176.401 176.870 -0.225 0.000 1.085 90 L CA -0.798 53.939 54.840 -0.172 0.000 0.813 90 L CB 0.940 42.958 42.059 -0.067 0.000 1.157 90 L HN 0.305 nan 8.230 nan 0.000 0.436 91 V N 2.299 121.993 119.914 -0.366 0.000 2.443 91 V HA 0.645 4.765 4.120 -0.000 0.000 0.293 91 V C 0.316 176.300 176.094 -0.183 0.000 1.021 91 V CA -0.501 61.588 62.300 -0.352 0.000 0.848 91 V CB 1.584 33.006 31.823 -0.668 0.000 0.998 91 V HN 0.872 nan 8.190 nan 0.000 0.424 92 G N 3.154 111.963 108.800 0.014 0.000 2.513 92 G HA2 0.680 4.640 3.960 -0.000 0.000 0.317 92 G HA3 0.680 4.640 3.960 -0.000 0.000 0.317 92 G C -1.632 173.458 174.900 0.316 0.000 1.277 92 G CA -0.515 44.685 45.100 0.166 0.000 0.955 92 G HN 0.478 nan 8.290 nan 0.000 0.484 93 F N 3.013 123.140 119.950 0.295 0.000 2.469 93 F HA 0.624 5.151 4.527 -0.000 0.000 0.332 93 F C 0.975 176.792 175.800 0.028 0.000 1.103 93 F CA 0.491 58.556 58.000 0.107 0.000 0.979 93 F CB 2.039 41.025 39.000 -0.024 0.000 1.137 93 F HN 0.856 nan 8.300 nan 0.000 0.463 94 S N 4.637 119.751 115.700 -0.977 0.000 4.112 94 S HA -0.399 4.071 4.470 -0.000 0.000 0.602 94 S C 1.552 175.980 174.600 -0.286 0.000 1.939 94 S CA 2.381 60.166 58.200 -0.692 0.000 4.230 94 S CB -1.501 61.277 63.200 -0.704 0.000 0.245 94 S HN 1.092 nan 8.310 nan 0.000 0.530 95 M N 1.203 120.716 119.600 -0.144 0.000 2.374 95 M HA 0.212 4.692 4.480 -0.000 0.000 0.264 95 M C 1.851 178.236 176.300 0.142 0.000 1.067 95 M CA 2.196 57.542 55.300 0.075 0.000 1.103 95 M CB -0.942 31.788 32.600 0.218 0.000 1.402 95 M HN 0.502 nan 8.290 nan 0.000 0.444 96 G N 0.456 109.285 108.800 0.048 0.000 2.509 96 G HA2 0.041 4.001 3.960 -0.000 0.000 0.218 96 G HA3 0.041 4.001 3.960 -0.000 0.000 0.218 96 G C 1.426 176.367 174.900 0.067 0.000 1.124 96 G CA 0.537 45.684 45.100 0.079 0.000 0.776 96 G HN 0.628 nan 8.290 nan 0.000 0.547 97 G N 0.832 109.617 108.800 -0.025 0.000 2.422 97 G HA2 0.069 4.029 3.960 -0.000 0.000 0.218 97 G HA3 0.069 4.029 3.960 -0.000 0.000 0.218 97 G C 1.683 176.430 174.900 -0.256 0.000 1.140 97 G CA 1.228 46.261 45.100 -0.111 0.000 0.775 97 G HN 0.493 nan 8.290 nan 0.000 0.545 98 G N 1.535 110.124 108.800 -0.352 0.000 2.404 98 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 98 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 98 G C 1.483 176.242 174.900 -0.235 0.000 1.174 98 G CA 1.537 46.102 45.100 -0.892 0.000 0.780 98 G HN 0.539 nan 8.290 nan 0.000 0.537 99 D N 0.967 121.550 120.400 0.305 0.000 2.234 99 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 99 D C 2.570 179.039 176.300 0.281 0.000 0.962 99 D CA 1.317 55.591 54.000 0.456 0.000 0.855 99 D CB -0.844 40.299 40.800 0.572 0.000 0.951 99 D HN 0.427 nan 8.370 nan 0.000 0.500 100 V N -1.113 118.900 119.914 0.166 0.000 2.453 100 V HA 0.044 4.164 4.120 -0.000 0.000 0.247 100 V C 2.563 178.750 176.094 0.155 0.000 1.048 100 V CA 1.321 63.709 62.300 0.147 0.000 1.049 100 V CB -1.205 30.655 31.823 0.062 0.000 0.672 100 V HN 0.247 nan 8.190 nan 0.000 0.457 101 A N 0.997 123.839 122.820 0.037 0.000 1.873 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 101 A C 2.377 180.025 177.584 0.107 0.000 1.186 101 A CA 2.098 54.143 52.037 0.014 0.000 0.616 101 A CB -0.653 18.262 19.000 -0.142 0.000 0.823 101 A HN 0.517 nan 8.150 nan 0.000 0.442 102 R N -1.265 119.339 120.500 0.174 0.000 2.115 102 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 102 R C 1.819 178.264 176.300 0.242 0.000 1.111 102 R CA 1.741 57.987 56.100 0.244 0.000 0.976 102 R CB -1.086 29.427 30.300 0.355 0.000 0.870 102 R HN 0.644 nan 8.270 nan 0.000 0.445 103 Y N 0.409 120.815 120.300 0.176 0.000 2.097 103 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 103 Y C 1.769 177.779 175.900 0.183 0.000 1.152 103 Y CA 2.088 60.306 58.100 0.198 0.000 1.136 103 Y CB -0.394 38.120 38.460 0.090 0.000 0.975 103 Y HN 0.048 nan 8.280 nan 0.000 0.498 104 I N 0.485 121.012 120.570 -0.072 0.000 2.208 104 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 104 I C 2.702 178.738 176.117 -0.136 0.000 1.097 104 I CA 1.356 62.551 61.300 -0.175 0.000 1.363 104 I CB -0.831 37.170 38.000 0.002 0.000 1.051 104 I HN 0.392 nan 8.210 nan 0.000 0.413 105 A N 0.692 123.486 122.820 -0.044 0.000 1.902 105 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 105 A C 2.402 179.932 177.584 -0.089 0.000 1.181 105 A CA 1.507 53.521 52.037 -0.038 0.000 0.623 105 A CB -0.453 18.556 19.000 0.015 0.000 0.818 105 A HN 0.333 nan 8.150 nan 0.000 0.443 106 R N -2.015 118.419 120.500 -0.111 0.000 2.140 106 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 106 R C 1.362 177.391 176.300 -0.453 0.000 1.059 106 R CA 1.111 57.061 56.100 -0.250 0.000 1.000 106 R CB -0.056 30.102 30.300 -0.236 0.000 0.910 106 R HN 0.652 nan 8.270 nan 0.000 0.455 107 H N -1.144 117.759 119.070 -0.279 0.000 2.986 107 H HA 0.260 4.816 4.556 -0.000 0.000 0.267 107 H C 0.845 175.994 175.328 -0.298 0.000 1.072 107 H CA 0.619 56.480 56.048 -0.311 0.000 1.202 107 H CB 1.342 30.828 29.762 -0.460 0.000 1.535 107 H HN 0.314 nan 8.280 nan 0.000 0.522 108 G N 1.107 109.785 108.800 -0.202 0.000 2.760 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 108 G C 0.485 175.300 174.900 -0.142 0.000 1.359 108 G CA 0.048 45.067 45.100 -0.134 0.000 0.861 108 G HN 0.369 nan 8.290 nan 0.000 0.541 109 S N -1.105 114.562 115.700 -0.055 0.000 2.664 109 S HA 0.605 5.075 4.470 -0.000 0.000 0.245 109 S C 1.963 176.576 174.600 0.021 0.000 1.019 109 S CA 0.921 59.119 58.200 -0.003 0.000 0.996 109 S CB 0.897 64.103 63.200 0.011 0.000 0.878 109 S HN 2.170 nan 8.310 nan 0.000 0.493 110 A N 2.785 125.613 122.820 0.013 0.000 1.940 110 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 110 A C 2.215 179.819 177.584 0.034 0.000 1.176 110 A CA 1.093 53.142 52.037 0.020 0.000 0.631 110 A CB -0.392 18.617 19.000 0.015 0.000 0.814 110 A HN 0.575 nan 8.150 nan 0.000 0.446 111 R N -1.154 119.383 120.500 0.062 0.000 2.334 111 R HA 0.234 4.574 4.340 -0.000 0.000 0.216 111 R C -0.756 175.581 176.300 0.062 0.000 0.905 111 R CA -0.092 56.044 56.100 0.060 0.000 1.064 111 R CB 0.459 30.804 30.300 0.075 0.000 1.046 111 R HN 0.295 nan 8.270 nan 0.000 0.508 112 V N 0.459 120.418 119.914 0.075 0.000 2.398 112 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 112 V C 0.608 176.730 176.094 0.046 0.000 1.026 112 V CA -0.237 62.107 62.300 0.074 0.000 0.868 112 V CB 1.538 33.430 31.823 0.115 0.000 0.982 112 V HN 0.171 nan 8.190 nan 0.000 0.443 113 A N 3.492 126.333 122.820 0.035 0.000 2.063 113 A HA 0.727 5.047 4.320 -0.000 0.000 0.211 113 A C 0.965 178.570 177.584 0.035 0.000 1.177 113 A CA 0.792 52.841 52.037 0.020 0.000 0.759 113 A CB 0.220 19.221 19.000 0.003 0.000 0.857 113 A HN 1.185 nan 8.150 nan 0.000 0.468 114 G N -1.543 107.308 108.800 0.084 0.000 2.523 114 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 114 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 114 G C -2.104 172.909 174.900 0.188 0.000 1.450 114 G CA -0.328 44.891 45.100 0.197 0.000 0.790 114 G HN 0.732 nan 8.290 nan 0.000 0.496 115 L N 0.290 121.632 121.223 0.199 0.000 2.431 115 L HA 0.851 5.191 4.340 -0.000 0.000 0.266 115 L C -1.170 175.621 176.870 -0.133 0.000 0.978 115 L CA -0.797 54.062 54.840 0.031 0.000 0.822 115 L CB 2.315 44.390 42.059 0.027 0.000 1.310 115 L HN 0.501 nan 8.230 nan 0.000 0.409 116 V N 5.997 125.798 119.914 -0.187 0.000 2.531 116 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 116 V C -0.476 175.546 176.094 -0.119 0.000 1.034 116 V CA -0.474 61.667 62.300 -0.265 0.000 0.865 116 V CB 1.678 33.313 31.823 -0.314 0.000 0.995 116 V HN 0.613 nan 8.190 nan 0.000 0.424 117 L N 6.181 127.352 121.223 -0.086 0.000 2.294 117 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 117 L C -0.756 176.134 176.870 0.033 0.000 1.015 117 L CA -0.278 54.548 54.840 -0.024 0.000 0.831 117 L CB 1.286 43.323 42.059 -0.035 0.000 1.217 117 L HN 0.434 nan 8.230 nan 0.000 0.420 118 L N 3.467 124.746 121.223 0.094 0.000 2.280 118 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 118 L C 1.177 178.060 176.870 0.022 0.000 1.023 118 L CA -0.599 54.354 54.840 0.188 0.000 0.819 118 L CB 1.450 43.693 42.059 0.306 0.000 1.212 118 L HN 0.860 nan 8.230 nan 0.000 0.420 119 G N 2.648 111.382 108.800 -0.109 0.000 2.416 119 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.301 119 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.301 119 G C 0.407 175.082 174.900 -0.375 0.000 0.985 119 G CA 0.471 45.194 45.100 -0.628 0.000 0.934 119 G HN 0.865 nan 8.290 nan 0.000 0.513 120 A N -0.952 121.790 122.820 -0.131 0.000 2.286 120 A HA 0.736 5.056 4.320 -0.000 0.000 0.286 120 A C 1.678 179.187 177.584 -0.123 0.000 1.097 120 A CA 0.263 52.210 52.037 -0.150 0.000 0.821 120 A CB 1.047 19.978 19.000 -0.115 0.000 1.076 120 A HN 1.536 nan 8.150 nan 0.000 0.490 121 V N -0.472 119.292 119.914 -0.250 0.000 3.380 121 V HA 0.017 4.137 4.120 -0.000 0.000 0.268 121 V C 1.024 177.054 176.094 -0.105 0.000 1.168 121 V CA 1.174 63.307 62.300 -0.279 0.000 1.156 121 V CB -2.176 29.499 31.823 -0.245 0.000 0.785 121 V HN 0.906 nan 8.190 nan 0.000 0.487 122 T N -0.443 114.008 114.554 -0.170 0.000 2.932 122 T HA 0.260 4.610 4.350 -0.000 0.000 0.312 122 T C -1.158 173.524 174.700 -0.029 0.000 1.071 122 T CA -0.528 61.501 62.100 -0.118 0.000 1.128 122 T CB 0.963 69.711 68.868 -0.200 0.000 0.984 122 T HN 0.368 nan 8.240 nan 0.000 0.549 123 P HA 0.225 nan 4.420 nan 0.000 0.239 123 P C 0.198 177.551 177.300 0.088 0.000 1.188 123 P CA 0.200 63.318 63.100 0.030 0.000 0.794 123 P CB -0.014 31.665 31.700 -0.034 0.000 0.937 124 L N -6.526 114.715 121.223 0.030 0.000 2.672 124 L HA 0.437 4.777 4.340 -0.000 0.000 0.256 124 L C -0.499 176.503 176.870 0.220 0.000 0.946 124 L CA -0.998 53.888 54.840 0.076 0.000 0.889 124 L CB 0.921 42.886 42.059 -0.157 0.000 1.441 124 L HN -0.270 nan 8.230 nan 0.000 0.418 125 F N 0.696 120.714 119.950 0.114 0.000 2.390 125 F HA 0.500 5.027 4.527 -0.000 0.000 0.281 125 F C 1.462 177.418 175.800 0.260 0.000 1.016 125 F CA 0.279 58.392 58.000 0.188 0.000 1.286 125 F CB 0.869 39.974 39.000 0.176 0.000 1.134 125 F HN 0.759 nan 8.300 nan 0.000 0.597 126 G N 0.712 109.643 108.800 0.218 0.000 2.562 126 G HA2 0.243 4.203 3.960 -0.000 0.000 0.275 126 G HA3 0.243 4.203 3.960 -0.000 0.000 0.275 126 G C -1.032 173.982 174.900 0.190 0.000 1.196 126 G CA -0.530 44.671 45.100 0.169 0.000 0.908 126 G HN 0.279 nan 8.290 nan 0.000 0.524 127 Q N -0.037 119.852 119.800 0.148 0.000 2.364 127 Q HA 0.207 4.547 4.340 -0.000 0.000 0.267 127 Q C -0.155 175.913 176.000 0.112 0.000 0.999 127 Q CA 0.389 56.274 55.803 0.136 0.000 0.886 127 Q CB 0.740 29.516 28.738 0.063 0.000 1.243 127 Q HN 0.235 nan 8.270 nan 0.000 0.415 128 K N 2.291 122.777 120.400 0.143 0.000 2.433 128 K HA 0.306 4.626 4.320 -0.000 0.000 0.252 128 K C -2.023 174.624 176.600 0.080 0.000 1.015 128 K CA -2.060 54.278 56.287 0.085 0.000 0.860 128 K CB 0.897 33.436 32.500 0.065 0.000 1.359 128 K HN 0.168 nan 8.250 nan 0.000 0.452 129 P HA -0.187 nan 4.420 nan 0.000 0.216 129 P C 0.416 177.744 177.300 0.046 0.000 1.153 129 P CA 1.569 64.688 63.100 0.033 0.000 0.858 129 P CB 0.179 31.888 31.700 0.016 0.000 0.789 130 D N -3.207 117.235 120.400 0.071 0.000 2.342 130 D HA -0.059 4.581 4.640 -0.000 0.000 0.221 130 D C -0.208 176.201 176.300 0.181 0.000 1.101 130 D CA -0.181 53.873 54.000 0.089 0.000 0.837 130 D CB -0.634 40.209 40.800 0.072 0.000 0.938 130 D HN 0.190 nan 8.370 nan 0.000 0.508 131 Y N 0.826 121.122 120.300 -0.006 0.000 2.558 131 Y HA 0.259 4.809 4.550 -0.000 0.000 0.316 131 Y C -1.984 173.916 175.900 0.001 0.000 0.967 131 Y CA -2.013 56.087 58.100 -0.000 0.000 1.126 131 Y CB 1.391 39.856 38.460 0.008 0.000 1.155 131 Y HN -0.164 nan 8.280 nan 0.000 0.628 132 P HA -0.217 nan 4.420 nan 0.000 0.225 132 P C 1.024 178.244 177.300 -0.133 0.000 1.148 132 P CA 1.277 64.338 63.100 -0.065 0.000 0.779 132 P CB 0.300 31.965 31.700 -0.060 0.000 0.780 133 Q N 0.106 119.727 119.800 -0.297 0.000 2.436 133 Q HA 0.044 4.384 4.340 -0.000 0.000 0.209 133 Q C 1.081 176.954 176.000 -0.211 0.000 0.965 133 Q CA 0.678 56.299 55.803 -0.303 0.000 0.910 133 Q CB -1.051 27.431 28.738 -0.428 0.000 0.980 133 Q HN 0.049 nan 8.270 nan 0.000 0.491 134 G N 1.255 109.985 108.800 -0.117 0.000 2.684 134 G HA2 0.317 4.277 3.960 -0.000 0.000 0.255 134 G HA3 0.317 4.277 3.960 -0.000 0.000 0.255 134 G C -0.459 174.481 174.900 0.066 0.000 1.219 134 G CA -0.538 44.653 45.100 0.152 0.000 0.901 134 G HN 0.115 nan 8.290 nan 0.000 0.548 135 V N 2.490 122.445 119.914 0.069 0.000 2.521 135 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 135 V C -1.664 174.369 176.094 -0.103 0.000 1.034 135 V CA -0.891 61.348 62.300 -0.102 0.000 1.045 135 V CB 1.078 32.699 31.823 -0.336 0.000 0.974 135 V HN 0.504 nan 8.190 nan 0.000 0.480 136 P HA 0.088 nan 4.420 nan 0.000 0.266 136 P C 0.969 178.188 177.300 -0.136 0.000 1.195 136 P CA 0.094 63.128 63.100 -0.110 0.000 0.768 136 P CB 0.492 32.121 31.700 -0.119 0.000 0.838 137 L N 1.924 123.141 121.223 -0.009 0.000 2.265 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 137 L C 1.747 178.608 176.870 -0.015 0.000 1.117 137 L CA 1.452 56.340 54.840 0.080 0.000 0.782 137 L CB -0.781 41.313 42.059 0.060 0.000 0.914 137 L HN 0.448 nan 8.230 nan 0.000 0.441 138 D N -0.401 119.954 120.400 -0.075 0.000 2.264 138 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 138 D C 1.989 178.201 176.300 -0.146 0.000 0.966 138 D CA 0.729 54.684 54.000 -0.076 0.000 0.864 138 D CB -0.537 40.232 40.800 -0.053 0.000 0.933 138 D HN 0.136 nan 8.370 nan 0.000 0.499 139 V N -0.077 119.647 119.914 -0.317 0.000 2.358 139 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 139 V C 2.165 177.853 176.094 -0.677 0.000 1.047 139 V CA 1.403 63.400 62.300 -0.505 0.000 1.035 139 V CB -0.692 30.664 31.823 -0.778 0.000 0.658 139 V HN 0.052 nan 8.190 nan 0.000 0.452 140 F N 0.782 120.462 119.950 -0.450 0.000 2.259 140 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 140 F C 2.426 178.128 175.800 -0.163 0.000 1.088 140 F CA 0.891 58.610 58.000 -0.468 0.000 1.358 140 F CB -1.234 37.544 39.000 -0.369 0.000 1.040 140 F HN 0.077 nan 8.300 nan 0.000 0.505 141 A N 0.559 123.403 122.820 0.040 0.000 1.940 141 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 141 A C 2.348 179.988 177.584 0.094 0.000 1.176 141 A CA 1.643 53.712 52.037 0.052 0.000 0.631 141 A CB -0.635 18.379 19.000 0.023 0.000 0.814 141 A HN 0.332 nan 8.150 nan 0.000 0.446 142 R N -1.836 118.726 120.500 0.103 0.000 2.090 142 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 142 R C 1.831 178.353 176.300 0.369 0.000 1.110 142 R CA 1.147 57.363 56.100 0.195 0.000 0.973 142 R CB -0.442 29.966 30.300 0.180 0.000 0.869 142 R HN 0.479 nan 8.270 nan 0.000 0.440 143 F N 1.923 121.969 119.950 0.160 0.000 2.065 143 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 143 F C 2.201 177.983 175.800 -0.031 0.000 1.112 143 F CA 1.323 59.418 58.000 0.159 0.000 1.212 143 F CB -0.662 38.468 39.000 0.217 0.000 0.975 143 F HN -0.071 nan 8.300 nan 0.000 0.476 144 K N -0.717 119.812 120.400 0.214 0.000 2.032 144 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 144 K C 1.976 178.608 176.600 0.052 0.000 1.048 144 K CA 1.989 58.323 56.287 0.078 0.000 0.927 144 K CB -0.710 31.823 32.500 0.055 0.000 0.712 144 K HN 0.203 nan 8.250 nan 0.000 0.441 145 T N 1.559 116.166 114.554 0.087 0.000 2.720 145 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 145 T C 1.627 176.374 174.700 0.079 0.000 1.037 145 T CA 1.361 63.507 62.100 0.077 0.000 1.144 145 T CB -0.110 68.811 68.868 0.089 0.000 0.864 145 T HN 0.214 nan 8.240 nan 0.000 0.444 146 E N 0.904 121.172 120.200 0.112 0.000 2.107 146 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 146 E C 2.336 178.964 176.600 0.047 0.000 0.982 146 E CA 0.493 56.976 56.400 0.139 0.000 0.809 146 E CB -0.446 29.440 29.700 0.311 0.000 0.756 146 E HN 0.454 nan 8.360 nan 0.000 0.459 147 L N 0.342 121.496 121.223 -0.115 0.000 2.083 147 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 147 L C 2.294 179.132 176.870 -0.053 0.000 1.083 147 L CA 0.774 55.505 54.840 -0.181 0.000 0.752 147 L CB -0.271 41.626 42.059 -0.271 0.000 0.899 147 L HN 0.071 nan 8.230 nan 0.000 0.433 148 L N -0.945 120.270 121.223 -0.014 0.000 2.599 148 L HA -0.078 4.262 4.340 -0.000 0.000 0.230 148 L C 2.135 179.018 176.870 0.023 0.000 1.141 148 L CA 0.575 55.421 54.840 0.010 0.000 0.877 148 L CB -0.173 41.898 42.059 0.021 0.000 1.009 148 L HN 0.202 nan 8.230 nan 0.000 0.447 149 K N -0.756 119.663 120.400 0.032 0.000 2.190 149 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 149 K C 0.117 176.740 176.600 0.039 0.000 1.045 149 K CA 0.466 56.778 56.287 0.041 0.000 0.976 149 K CB 0.532 33.066 32.500 0.056 0.000 0.849 149 K HN -0.061 nan 8.250 nan 0.000 0.468 150 D N 0.032 120.462 120.400 0.050 0.000 2.584 150 D HA 0.037 4.677 4.640 -0.000 0.000 0.238 150 D C 0.283 176.625 176.300 0.070 0.000 1.302 150 D CA -0.131 53.901 54.000 0.053 0.000 0.884 150 D CB 0.510 41.348 40.800 0.063 0.000 1.456 150 D HN 0.119 nan 8.370 nan 0.000 0.528 151 R N 1.764 122.281 120.500 0.028 0.000 2.115 151 R HA 0.068 4.408 4.340 -0.000 0.000 0.230 151 R C 1.601 177.932 176.300 0.052 0.000 1.111 151 R CA 1.355 57.464 56.100 0.015 0.000 0.976 151 R CB -0.132 30.130 30.300 -0.063 0.000 0.870 151 R HN 0.140 nan 8.270 nan 0.000 0.445 152 A N 1.212 124.049 122.820 0.029 0.000 1.877 152 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 152 A C 2.200 179.812 177.584 0.046 0.000 1.186 152 A CA 1.653 53.702 52.037 0.021 0.000 0.620 152 A CB -0.545 18.459 19.000 0.007 0.000 0.822 152 A HN 0.438 nan 8.150 nan 0.000 0.443 153 Q N -1.379 118.460 119.800 0.065 0.000 2.172 153 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 153 Q C 1.635 177.686 176.000 0.084 0.000 0.964 153 Q CA 1.546 57.387 55.803 0.062 0.000 0.855 153 Q CB -0.565 28.208 28.738 0.059 0.000 0.918 153 Q HN 0.642 nan 8.270 nan 0.000 0.444 154 F N -0.051 119.890 119.950 -0.016 0.000 2.095 154 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 154 F C 1.630 177.410 175.800 -0.033 0.000 1.104 154 F CA 1.587 59.572 58.000 -0.025 0.000 1.232 154 F CB -0.136 38.827 39.000 -0.063 0.000 0.987 154 F HN 0.100 nan 8.300 nan 0.000 0.475 155 I N -0.381 120.290 120.570 0.167 0.000 2.163 155 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 155 I C 2.479 178.602 176.117 0.010 0.000 1.085 155 I CA 1.538 62.862 61.300 0.041 0.000 1.347 155 I CB -0.802 37.187 38.000 -0.019 0.000 1.044 155 I HN 0.090 nan 8.210 nan 0.000 0.408 156 S N 0.526 116.231 115.700 0.008 0.000 2.353 156 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 156 S C 1.643 176.242 174.600 -0.002 0.000 1.035 156 S CA 1.744 59.949 58.200 0.008 0.000 1.025 156 S CB -0.419 62.787 63.200 0.010 0.000 0.902 156 S HN 0.444 nan 8.310 nan 0.000 0.440 157 D N 0.378 120.754 120.400 -0.040 0.000 2.178 157 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 157 D C 1.477 177.732 176.300 -0.075 0.000 0.980 157 D CA 0.587 54.547 54.000 -0.067 0.000 0.842 157 D CB -0.344 40.390 40.800 -0.109 0.000 0.948 157 D HN 0.401 nan 8.370 nan 0.000 0.472 158 F N 1.304 121.069 119.950 -0.309 0.000 2.293 158 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 158 F C 1.906 177.659 175.800 -0.078 0.000 1.086 158 F CA 0.584 58.417 58.000 -0.279 0.000 1.375 158 F CB 0.117 38.891 39.000 -0.376 0.000 1.045 158 F HN -0.155 nan 8.300 nan 0.000 0.516 159 N N 0.945 119.650 118.700 0.010 0.000 2.091 159 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 159 N C 2.001 177.580 175.510 0.115 0.000 1.021 159 N CA 1.557 54.657 53.050 0.083 0.000 0.862 159 N CB -0.774 37.811 38.487 0.163 0.000 1.018 159 N HN 0.428 nan 8.380 nan 0.000 0.429 160 A N 1.625 124.469 122.820 0.040 0.000 1.845 160 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 160 A C -0.278 177.311 177.584 0.008 0.000 1.195 160 A CA 1.814 53.878 52.037 0.045 0.000 0.616 160 A CB -1.603 17.406 19.000 0.015 0.000 0.832 160 A HN 0.294 nan 8.150 nan 0.000 0.443 161 P HA -0.116 nan 4.420 nan 0.000 0.221 161 P C 1.547 178.754 177.300 -0.155 0.000 1.150 161 P CA 0.903 63.935 63.100 -0.113 0.000 0.800 161 P CB -0.214 31.392 31.700 -0.157 0.000 0.787 162 F N 0.149 119.822 119.950 -0.463 0.000 2.095 162 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 162 F C 1.839 177.471 175.800 -0.281 0.000 1.104 162 F CA 1.705 59.423 58.000 -0.470 0.000 1.232 162 F CB -0.501 38.094 39.000 -0.676 0.000 0.987 162 F HN -0.222 nan 8.300 nan 0.000 0.475 163 Y N 0.055 120.398 120.300 0.073 0.000 2.482 163 Y HA 0.299 4.849 4.550 -0.000 0.000 0.270 163 Y C 1.780 177.681 175.900 0.001 0.000 1.152 163 Y CA 0.175 58.284 58.100 0.015 0.000 1.292 163 Y CB -0.044 38.473 38.460 0.095 0.000 1.070 163 Y HN 0.204 nan 8.280 nan 0.000 0.528 164 G N 0.390 109.256 108.800 0.109 0.000 2.143 164 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 164 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 164 G C 1.064 176.012 174.900 0.079 0.000 0.991 164 G CA 0.598 45.744 45.100 0.076 0.000 0.689 164 G HN 0.461 nan 8.290 nan 0.000 0.522 165 I N 1.215 121.846 120.570 0.102 0.000 2.361 165 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 165 I C 2.519 178.662 176.117 0.044 0.000 1.133 165 I CA 1.649 62.993 61.300 0.073 0.000 1.413 165 I CB -0.279 37.773 38.000 0.086 0.000 1.073 165 I HN 0.497 nan 8.210 nan 0.000 0.424 166 N N 0.907 119.630 118.700 0.039 0.000 2.550 166 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 166 N C 1.095 176.619 175.510 0.025 0.000 1.110 166 N CA 0.878 53.943 53.050 0.026 0.000 0.912 166 N CB -0.146 38.352 38.487 0.018 0.000 0.968 166 N HN 0.284 nan 8.380 nan 0.000 0.448 167 K N -0.867 119.551 120.400 0.030 0.000 2.387 167 K HA 0.260 4.580 4.320 -0.000 0.000 0.203 167 K C 0.744 177.359 176.600 0.025 0.000 1.030 167 K CA 0.375 56.678 56.287 0.027 0.000 1.099 167 K CB 0.801 33.320 32.500 0.031 0.000 0.863 167 K HN 0.342 nan 8.250 nan 0.000 0.529 168 G N 1.468 110.283 108.800 0.025 0.000 2.184 168 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.206 168 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.206 168 G C 0.097 175.007 174.900 0.017 0.000 0.995 168 G CA -0.207 44.904 45.100 0.017 0.000 0.651 168 G HN 0.306 nan 8.290 nan 0.000 0.511 169 Q N 0.865 120.684 119.800 0.031 0.000 2.286 169 Q HA 0.434 4.774 4.340 -0.000 0.000 0.290 169 Q C 0.498 176.503 176.000 0.008 0.000 1.049 169 Q CA 0.264 56.086 55.803 0.032 0.000 0.923 169 Q CB 0.913 29.692 28.738 0.070 0.000 1.183 169 Q HN 0.393 nan 8.270 nan 0.000 0.383 170 V N 5.589 125.492 119.914 -0.017 0.000 2.408 170 V HA 0.373 4.493 4.120 -0.000 0.000 0.267 170 V C -0.404 175.647 176.094 -0.071 0.000 1.047 170 V CA -0.373 61.903 62.300 -0.040 0.000 0.937 170 V CB 0.970 32.766 31.823 -0.047 0.000 0.999 170 V HN 0.578 nan 8.190 nan 0.000 0.472 171 V N 4.175 124.037 119.914 -0.087 0.000 2.733 171 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 171 V C 0.169 176.181 176.094 -0.136 0.000 1.084 171 V CA -0.681 61.523 62.300 -0.160 0.000 0.905 171 V CB 2.454 34.123 31.823 -0.256 0.000 1.010 171 V HN 0.935 nan 8.190 nan 0.000 0.424 172 S N 3.784 119.398 115.700 -0.143 0.000 2.579 172 S HA 0.138 4.608 4.470 -0.000 0.000 0.275 172 S C 0.827 175.372 174.600 -0.092 0.000 1.345 172 S CA -0.262 57.878 58.200 -0.099 0.000 1.031 172 S CB 1.028 64.174 63.200 -0.089 0.000 0.892 172 S HN 0.668 nan 8.310 nan 0.000 0.529 173 Q N 1.993 121.758 119.800 -0.058 0.000 2.170 173 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 173 Q C 2.275 178.250 176.000 -0.042 0.000 0.976 173 Q CA 1.716 57.494 55.803 -0.042 0.000 0.858 173 Q CB -1.192 27.530 28.738 -0.027 0.000 0.907 173 Q HN 0.990 nan 8.270 nan 0.000 0.433 174 G N 0.405 109.179 108.800 -0.044 0.000 2.446 174 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 174 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 174 G C 1.631 176.506 174.900 -0.042 0.000 1.168 174 G CA 0.960 46.039 45.100 -0.035 0.000 0.771 174 G HN 0.271 nan 8.290 nan 0.000 0.551 175 V N 0.616 120.483 119.914 -0.078 0.000 2.343 175 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 175 V C 2.938 178.987 176.094 -0.074 0.000 1.051 175 V CA 2.329 64.565 62.300 -0.107 0.000 1.036 175 V CB -0.563 31.118 31.823 -0.237 0.000 0.654 175 V HN 0.461 nan 8.190 nan 0.000 0.451 176 Q N -0.758 119.000 119.800 -0.071 0.000 2.119 176 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 176 Q C 2.329 178.339 176.000 0.016 0.000 0.972 176 Q CA 1.971 57.781 55.803 0.011 0.000 0.847 176 Q CB -0.361 28.384 28.738 0.012 0.000 0.903 176 Q HN 0.605 nan 8.270 nan 0.000 0.433 177 T N 0.842 115.392 114.554 -0.007 0.000 2.777 177 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 177 T C 1.766 176.460 174.700 -0.011 0.000 1.040 177 T CA 1.376 63.471 62.100 -0.008 0.000 1.141 177 T CB -0.150 68.710 68.868 -0.013 0.000 0.868 177 T HN 0.321 nan 8.240 nan 0.000 0.444 178 Q N 0.256 120.049 119.800 -0.012 0.000 2.124 178 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 178 Q C 2.231 178.218 176.000 -0.021 0.000 0.977 178 Q CA 1.544 57.338 55.803 -0.016 0.000 0.850 178 Q CB -0.199 28.533 28.738 -0.009 0.000 0.901 178 Q HN 0.434 nan 8.270 nan 0.000 0.429 179 T N 1.538 116.093 114.554 0.001 0.000 2.684 179 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 179 T C 1.684 176.356 174.700 -0.047 0.000 1.036 179 T CA 1.279 63.373 62.100 -0.010 0.000 1.148 179 T CB -0.313 68.602 68.868 0.078 0.000 0.863 179 T HN 0.232 nan 8.240 nan 0.000 0.436 180 L N 1.214 122.422 121.223 -0.025 0.000 2.017 180 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 180 L C 2.590 179.433 176.870 -0.047 0.000 1.073 180 L CA 1.864 56.682 54.840 -0.036 0.000 0.745 180 L CB -0.946 41.103 42.059 -0.016 0.000 0.894 180 L HN 0.275 nan 8.230 nan 0.000 0.432 181 Q N -0.470 119.305 119.800 -0.041 0.000 2.061 181 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 181 Q C 2.261 178.225 176.000 -0.060 0.000 0.984 181 Q CA 2.644 58.420 55.803 -0.045 0.000 0.846 181 Q CB -0.282 28.432 28.738 -0.039 0.000 0.902 181 Q HN 0.653 nan 8.270 nan 0.000 0.421 182 I N 0.594 121.122 120.570 -0.070 0.000 2.226 182 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 182 I C 2.463 178.531 176.117 -0.083 0.000 1.100 182 I CA 0.980 62.228 61.300 -0.086 0.000 1.374 182 I CB -0.447 37.488 38.000 -0.109 0.000 1.057 182 I HN 0.318 nan 8.210 nan 0.000 0.413 183 A N 0.748 123.513 122.820 -0.092 0.000 1.933 183 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 183 A C 2.261 179.788 177.584 -0.095 0.000 1.175 183 A CA 1.366 53.343 52.037 -0.100 0.000 0.628 183 A CB -0.817 18.098 19.000 -0.142 0.000 0.814 183 A HN 0.418 nan 8.150 nan 0.000 0.444 184 L N -0.537 120.637 121.223 -0.081 0.000 2.275 184 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 184 L C 2.184 179.006 176.870 -0.080 0.000 1.119 184 L CA 0.390 55.185 54.840 -0.076 0.000 0.790 184 L CB -0.397 41.628 42.059 -0.056 0.000 0.919 184 L HN 0.386 nan 8.230 nan 0.000 0.443 185 L N -0.235 120.941 121.223 -0.079 0.000 2.201 185 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 185 L C 1.625 178.432 176.870 -0.105 0.000 1.105 185 L CA 0.021 54.812 54.840 -0.080 0.000 0.775 185 L CB -0.630 41.383 42.059 -0.076 0.000 0.913 185 L HN 0.197 nan 8.230 nan 0.000 0.440 186 A N -0.151 122.585 122.820 -0.140 0.000 2.346 186 A HA 0.232 4.552 4.320 -0.000 0.000 0.252 186 A C 0.521 177.932 177.584 -0.287 0.000 1.089 186 A CA -0.053 51.810 52.037 -0.289 0.000 0.797 186 A CB 0.357 19.099 19.000 -0.429 0.000 1.047 186 A HN 0.141 nan 8.150 nan 0.000 0.494 187 S N -0.069 115.403 115.700 -0.380 0.000 2.548 187 S HA 0.198 4.668 4.470 -0.000 0.000 0.277 187 S C 1.074 175.546 174.600 -0.214 0.000 1.315 187 S CA -0.337 57.722 58.200 -0.235 0.000 1.050 187 S CB 0.233 63.317 63.200 -0.193 0.000 0.918 187 S HN 1.039 nan 8.310 nan 0.000 0.497 188 L N 5.121 126.279 121.223 -0.108 0.000 2.042 188 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 188 L C 2.275 179.114 176.870 -0.052 0.000 1.076 188 L CA 2.229 57.028 54.840 -0.069 0.000 0.749 188 L CB -0.819 41.227 42.059 -0.022 0.000 0.893 188 L HN 0.805 nan 8.230 nan 0.000 0.432 189 K N 0.220 120.599 120.400 -0.035 0.000 2.026 189 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 189 K C 2.004 178.537 176.600 -0.113 0.000 1.048 189 K CA 1.857 58.094 56.287 -0.083 0.000 0.929 189 K CB -0.802 31.659 32.500 -0.065 0.000 0.713 189 K HN 0.403 nan 8.250 nan 0.000 0.439 190 A N -0.182 122.570 122.820 -0.113 0.000 1.933 190 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 190 A C 2.277 179.931 177.584 0.116 0.000 1.175 190 A CA 2.250 54.258 52.037 -0.049 0.000 0.628 190 A CB -1.169 17.691 19.000 -0.232 0.000 0.814 190 A HN 0.480 nan 8.150 nan 0.000 0.444 191 T N -0.384 114.185 114.554 0.025 0.000 2.708 191 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 191 T C 1.880 176.840 174.700 0.434 0.000 1.037 191 T CA 1.693 63.984 62.100 0.318 0.000 1.146 191 T CB -0.382 68.500 68.868 0.024 0.000 0.865 191 T HN 0.167 nan 8.240 nan 0.000 0.435 192 V N 1.706 121.712 119.914 0.154 0.000 2.379 192 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 192 V C 2.341 178.421 176.094 -0.024 0.000 1.044 192 V CA 1.569 63.909 62.300 0.067 0.000 1.036 192 V CB -0.560 31.260 31.823 -0.005 0.000 0.664 192 V HN 0.358 nan 8.190 nan 0.000 0.453 193 D N -0.441 119.934 120.400 -0.042 0.000 2.149 193 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 193 D C 2.135 178.375 176.300 -0.101 0.000 0.990 193 D CA 1.501 55.440 54.000 -0.101 0.000 0.839 193 D CB -0.417 40.314 40.800 -0.115 0.000 0.948 193 D HN 0.434 nan 8.370 nan 0.000 0.460 194 C N -0.095 119.227 119.300 0.036 0.000 2.422 194 C HA -0.065 4.395 4.460 -0.000 0.000 0.279 194 C C 2.842 177.350 174.990 -0.803 0.000 1.305 194 C CA 0.111 59.095 59.018 -0.056 0.000 1.757 194 C CB -0.751 27.206 27.740 0.362 0.000 1.962 194 C HN 0.184 nan 8.230 nan 0.000 0.499 195 V N 0.820 120.199 119.914 -0.892 0.000 2.287 195 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 195 V C 2.481 177.947 176.094 -1.047 0.000 1.053 195 V CA 2.660 64.110 62.300 -1.417 0.000 1.027 195 V CB -1.337 30.164 31.823 -0.537 0.000 0.646 195 V HN 0.583 nan 8.190 nan 0.000 0.447 196 T N 0.536 114.763 114.554 -0.545 0.000 2.684 196 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 196 T C 2.078 176.573 174.700 -0.341 0.000 1.036 196 T CA 1.801 63.680 62.100 -0.369 0.000 1.148 196 T CB -0.544 68.185 68.868 -0.232 0.000 0.863 196 T HN 0.591 nan 8.240 nan 0.000 0.436 197 A N 2.212 124.848 122.820 -0.307 0.000 1.851 197 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 197 A C 2.055 179.735 177.584 0.161 0.000 1.195 197 A CA 2.020 54.009 52.037 -0.079 0.000 0.622 197 A CB -0.993 17.924 19.000 -0.138 0.000 0.831 197 A HN 0.659 nan 8.150 nan 0.000 0.444 198 F N -0.625 119.413 119.950 0.147 0.000 2.456 198 F HA 0.390 4.917 4.527 -0.000 0.000 0.298 198 F C 2.155 177.942 175.800 -0.021 0.000 1.104 198 F CA 0.167 58.325 58.000 0.263 0.000 1.435 198 F CB -1.061 38.094 39.000 0.259 0.000 1.078 198 F HN 0.180 nan 8.300 nan 0.000 0.546 199 A N 0.672 123.271 122.820 -0.368 0.000 1.929 199 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 199 A C 1.987 179.391 177.584 -0.300 0.000 1.176 199 A CA 1.576 53.138 52.037 -0.792 0.000 0.628 199 A CB -0.516 17.809 19.000 -1.125 0.000 0.816 199 A HN 0.562 nan 8.150 nan 0.000 0.444 200 E N -1.202 118.893 120.200 -0.175 0.000 2.572 200 E HA 0.086 4.436 4.350 -0.000 0.000 0.220 200 E C -0.513 176.013 176.600 -0.124 0.000 0.945 200 E CA -0.125 56.203 56.400 -0.121 0.000 1.070 200 E CB 0.573 30.198 29.700 -0.126 0.000 1.090 200 E HN 0.319 nan 8.360 nan 0.000 0.506 201 T N 1.884 116.361 114.554 -0.129 0.000 2.794 201 T HA 0.100 4.450 4.350 -0.000 0.000 0.296 201 T C -0.400 173.981 174.700 -0.532 0.000 0.949 201 T CA -0.171 61.715 62.100 -0.355 0.000 1.101 201 T CB 1.024 69.616 68.868 -0.459 0.000 0.905 201 T HN -0.074 nan 8.240 nan 0.000 0.516 202 D N 1.978 122.068 120.400 -0.517 0.000 2.373 202 D HA 0.235 4.875 4.640 -0.000 0.000 0.227 202 D C -0.291 175.711 176.300 -0.496 0.000 1.091 202 D CA -0.839 52.926 54.000 -0.392 0.000 0.840 202 D CB 0.417 41.077 40.800 -0.234 0.000 1.060 202 D HN 0.398 nan 8.370 nan 0.000 0.502 203 F N 2.268 122.135 119.950 -0.139 0.000 2.660 203 F HA 0.277 4.804 4.527 -0.000 0.000 0.302 203 F C 2.165 177.899 175.800 -0.109 0.000 1.103 203 F CA -0.344 57.577 58.000 -0.132 0.000 1.340 203 F CB 0.191 39.100 39.000 -0.151 0.000 1.048 203 F HN 0.222 nan 8.300 nan 0.000 0.551 204 R N 0.684 121.181 120.500 -0.005 0.000 2.081 204 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 204 R C -0.489 175.801 176.300 -0.017 0.000 1.131 204 R CA 1.530 57.613 56.100 -0.028 0.000 0.960 204 R CB -1.648 28.604 30.300 -0.080 0.000 0.856 204 R HN 0.221 nan 8.270 nan 0.000 0.436 205 P HA -0.120 nan 4.420 nan 0.000 0.216 205 P C 0.180 177.480 177.300 -0.000 0.000 1.150 205 P CA 1.361 64.447 63.100 -0.024 0.000 0.837 205 P CB 0.007 31.681 31.700 -0.043 0.000 0.786 206 D N -1.325 119.095 120.400 0.032 0.000 2.117 206 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 206 D C 1.907 178.227 176.300 0.034 0.000 0.987 206 D CA 1.126 55.160 54.000 0.056 0.000 0.829 206 D CB -0.679 40.207 40.800 0.145 0.000 0.961 206 D HN 0.043 nan 8.370 nan 0.000 0.460 207 M N 0.521 120.140 119.600 0.031 0.000 2.149 207 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 207 M C 2.217 178.521 176.300 0.006 0.000 1.064 207 M CA 1.075 56.383 55.300 0.013 0.000 1.102 207 M CB -1.106 31.498 32.600 0.006 0.000 1.369 207 M HN 0.063 nan 8.290 nan 0.000 0.408 208 A N -0.090 122.732 122.820 0.002 0.000 2.119 208 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 208 A C 2.114 179.697 177.584 -0.002 0.000 1.153 208 A CA 1.129 53.165 52.037 -0.002 0.000 0.692 208 A CB -0.384 18.611 19.000 -0.007 0.000 0.799 208 A HN 0.501 nan 8.150 nan 0.000 0.458 209 K N -0.570 119.829 120.400 -0.002 0.000 2.374 209 K HA 0.285 4.605 4.320 -0.000 0.000 0.196 209 K C -0.479 176.120 176.600 -0.003 0.000 1.023 209 K CA -0.046 56.236 56.287 -0.007 0.000 1.103 209 K CB 0.259 32.750 32.500 -0.015 0.000 0.848 209 K HN 0.439 nan 8.250 nan 0.000 0.528 210 I N 3.461 124.034 120.570 0.006 0.000 2.347 210 I HA -0.030 4.140 4.170 -0.000 0.000 0.294 210 I C 0.024 176.151 176.117 0.017 0.000 1.090 210 I CA -0.079 61.229 61.300 0.013 0.000 1.314 210 I CB 0.423 38.433 38.000 0.017 0.000 1.423 210 I HN 0.108 nan 8.210 nan 0.000 0.503 211 D N 6.406 126.816 120.400 0.017 0.000 2.772 211 D HA 0.161 4.801 4.640 -0.000 0.000 0.272 211 D C -0.145 176.172 176.300 0.027 0.000 1.314 211 D CA -0.175 53.836 54.000 0.018 0.000 0.835 211 D CB 0.132 40.937 40.800 0.009 0.000 1.080 211 D HN 0.227 nan 8.370 nan 0.000 0.482 212 V N -4.265 115.673 119.914 0.041 0.000 3.074 212 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 212 V C -2.900 173.245 176.094 0.084 0.000 1.117 212 V CA -2.651 59.683 62.300 0.056 0.000 1.014 212 V CB 1.524 33.386 31.823 0.065 0.000 1.057 212 V HN -0.272 nan 8.190 nan 0.000 0.438 213 P HA 0.317 nan 4.420 nan 0.000 0.264 213 P C -0.443 177.034 177.300 0.296 0.000 1.193 213 P CA 0.646 63.846 63.100 0.167 0.000 0.763 213 P CB 0.279 32.038 31.700 0.099 0.000 0.810 214 T N 3.454 118.151 114.554 0.239 0.000 2.886 214 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 214 T C -1.049 173.646 174.700 -0.009 0.000 1.012 214 T CA -0.405 61.756 62.100 0.102 0.000 0.982 214 T CB 0.983 69.875 68.868 0.041 0.000 1.018 214 T HN 0.138 nan 8.240 nan 0.000 0.451 215 L N 4.107 125.149 121.223 -0.303 0.000 2.349 215 L HA 0.756 5.096 4.340 -0.000 0.000 0.278 215 L C -1.223 175.522 176.870 -0.208 0.000 0.996 215 L CA -0.585 54.063 54.840 -0.321 0.000 0.825 215 L CB 1.434 43.071 42.059 -0.703 0.000 1.243 215 L HN 0.459 nan 8.230 nan 0.000 0.412 216 V N 6.828 126.687 119.914 -0.092 0.000 2.370 216 V HA 0.506 4.626 4.120 -0.000 0.000 0.283 216 V C 0.114 176.182 176.094 -0.044 0.000 1.023 216 V CA -0.311 61.968 62.300 -0.033 0.000 0.857 216 V CB 1.287 33.127 31.823 0.027 0.000 0.985 216 V HN 0.619 nan 8.190 nan 0.000 0.443 217 I N 4.459 124.994 120.570 -0.058 0.000 2.509 217 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 217 I C -0.688 175.320 176.117 -0.182 0.000 1.020 217 I CA -0.542 60.627 61.300 -0.218 0.000 1.088 217 I CB 1.922 39.727 38.000 -0.326 0.000 1.267 217 I HN 0.661 nan 8.210 nan 0.000 0.430 218 H N 2.287 121.062 119.070 -0.492 0.000 3.038 218 H HA 0.522 5.078 4.556 -0.000 0.000 0.362 218 H C -0.320 174.605 175.328 -0.672 0.000 1.167 218 H CA -0.475 55.351 56.048 -0.371 0.000 1.197 218 H CB 2.130 31.886 29.762 -0.010 0.000 1.840 218 H HN 0.722 nan 8.280 nan 0.000 0.540 219 G N 1.033 109.587 108.800 -0.410 0.000 2.353 219 G HA2 0.141 4.101 3.960 -0.000 0.000 0.284 219 G HA3 0.141 4.101 3.960 -0.000 0.000 0.284 219 G C 0.213 175.033 174.900 -0.134 0.000 1.172 219 G CA -0.337 44.561 45.100 -0.337 0.000 0.854 219 G HN 0.802 nan 8.290 nan 0.000 0.485 220 D N 0.965 121.207 120.400 -0.264 0.000 2.328 220 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 220 D C 1.529 177.823 176.300 -0.010 0.000 1.066 220 D CA 0.241 54.132 54.000 -0.182 0.000 0.861 220 D CB 0.194 40.810 40.800 -0.307 0.000 0.912 220 D HN 0.403 nan 8.370 nan 0.000 0.521 221 G N -0.272 108.526 108.800 -0.003 0.000 3.393 221 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.255 221 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.255 221 G C 0.063 175.005 174.900 0.070 0.000 1.097 221 G CA -0.469 44.652 45.100 0.035 0.000 0.780 221 G HN 0.118 nan 8.290 nan 0.000 0.540 222 D N 0.819 121.290 120.400 0.118 0.000 2.363 222 D HA 0.058 4.698 4.640 -0.000 0.000 0.263 222 D C 1.160 177.535 176.300 0.125 0.000 1.258 222 D CA 0.195 54.291 54.000 0.160 0.000 0.907 222 D CB 0.881 41.861 40.800 0.301 0.000 1.107 222 D HN 0.291 nan 8.370 nan 0.000 0.495 223 Q N 2.944 122.789 119.800 0.075 0.000 2.424 223 Q HA 0.028 4.368 4.340 -0.000 0.000 0.204 223 Q C 1.212 177.258 176.000 0.077 0.000 0.933 223 Q CA 0.224 56.066 55.803 0.065 0.000 0.929 223 Q CB 0.872 29.631 28.738 0.034 0.000 1.037 223 Q HN 0.568 nan 8.270 nan 0.000 0.511 224 I N -0.648 119.933 120.570 0.018 0.000 2.899 224 I HA 0.036 4.206 4.170 -0.000 0.000 0.257 224 I C 0.758 176.925 176.117 0.083 0.000 1.115 224 I CA 0.695 62.007 61.300 0.019 0.000 1.451 224 I CB 0.127 37.959 38.000 -0.280 0.000 1.251 224 I HN -0.203 nan 8.210 nan 0.000 0.456 225 V N 4.013 123.863 119.914 -0.107 0.000 2.284 225 V HA 0.299 4.419 4.120 -0.000 0.000 0.274 225 V C -2.458 173.760 176.094 0.207 0.000 1.023 225 V CA -1.570 60.696 62.300 -0.057 0.000 0.808 225 V CB 0.942 32.585 31.823 -0.300 0.000 1.035 225 V HN 0.052 nan 8.190 nan 0.000 0.445 226 P HA 0.040 nan 4.420 nan 0.000 0.261 226 P C 0.784 178.108 177.300 0.039 0.000 1.203 226 P CA 0.179 63.374 63.100 0.159 0.000 0.767 226 P CB 0.290 32.076 31.700 0.143 0.000 0.785 227 F N 4.796 124.651 119.950 -0.158 0.000 2.091 227 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 227 F C 1.841 177.474 175.800 -0.278 0.000 1.103 227 F CA 1.624 59.333 58.000 -0.486 0.000 1.228 227 F CB -0.042 38.798 39.000 -0.266 0.000 0.984 227 F HN 0.258 nan 8.300 nan 0.000 0.477 228 E N -0.146 119.799 120.200 -0.424 0.000 2.160 228 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 228 E C 2.076 178.473 176.600 -0.339 0.000 0.991 228 E CA 1.914 58.021 56.400 -0.489 0.000 0.810 228 E CB -0.677 28.911 29.700 -0.187 0.000 0.742 228 E HN 0.632 nan 8.360 nan 0.000 0.466 229 T N -3.183 111.267 114.554 -0.174 0.000 3.044 229 T HA 0.116 4.466 4.350 -0.000 0.000 0.260 229 T C 1.382 176.129 174.700 0.077 0.000 1.019 229 T CA 0.649 62.753 62.100 0.007 0.000 0.921 229 T CB 0.300 69.218 68.868 0.083 0.000 1.053 229 T HN 0.148 nan 8.240 nan 0.000 0.533 230 T N -1.510 112.987 114.554 -0.095 0.000 3.257 230 T HA 0.437 4.787 4.350 -0.000 0.000 0.176 230 T C 2.194 176.805 174.700 -0.147 0.000 0.892 230 T CA 0.643 62.702 62.100 -0.069 0.000 1.147 230 T CB -0.742 68.112 68.868 -0.024 0.000 1.840 230 T HN 0.100 nan 8.240 nan 0.000 0.375 231 G N 1.563 110.226 108.800 -0.228 0.000 2.513 231 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 231 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 231 G C 1.583 176.412 174.900 -0.118 0.000 1.160 231 G CA 1.510 46.581 45.100 -0.048 0.000 0.767 231 G HN 0.706 nan 8.290 nan 0.000 0.571 232 K N -0.119 119.977 120.400 -0.506 0.000 2.063 232 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 232 K C 2.535 179.005 176.600 -0.216 0.000 1.048 232 K CA 1.545 57.525 56.287 -0.512 0.000 0.928 232 K CB -0.188 31.709 32.500 -1.006 0.000 0.713 232 K HN 0.256 nan 8.250 nan 0.000 0.442 233 V N 0.815 120.623 119.914 -0.177 0.000 2.407 233 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 233 V C 2.386 178.455 176.094 -0.041 0.000 1.041 233 V CA 1.623 63.881 62.300 -0.071 0.000 1.040 233 V CB -0.444 31.373 31.823 -0.009 0.000 0.671 233 V HN 0.450 nan 8.190 nan 0.000 0.455 234 A N 0.490 123.286 122.820 -0.041 0.000 1.908 234 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 234 A C 2.396 179.975 177.584 -0.009 0.000 1.181 234 A CA 2.135 54.159 52.037 -0.021 0.000 0.627 234 A CB -0.779 18.210 19.000 -0.018 0.000 0.818 234 A HN 0.578 nan 8.150 nan 0.000 0.445 235 A N -0.527 122.291 122.820 -0.002 0.000 2.019 235 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 235 A C 1.886 179.476 177.584 0.009 0.000 1.164 235 A CA 1.609 53.654 52.037 0.013 0.000 0.644 235 A CB -0.371 18.650 19.000 0.035 0.000 0.805 235 A HN 0.679 nan 8.150 nan 0.000 0.449 236 E N -0.551 119.648 120.200 -0.002 0.000 2.190 236 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 236 E C 1.725 178.326 176.600 0.002 0.000 0.978 236 E CA 0.384 56.784 56.400 0.001 0.000 0.839 236 E CB -0.097 29.599 29.700 -0.007 0.000 0.787 236 E HN 0.583 nan 8.360 nan 0.000 0.473 237 L N 0.946 122.168 121.223 -0.002 0.000 2.240 237 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 237 L C 0.945 177.816 176.870 0.002 0.000 1.106 237 L CA 0.338 55.177 54.840 -0.002 0.000 0.793 237 L CB 0.060 42.114 42.059 -0.008 0.000 0.927 237 L HN 0.048 nan 8.230 nan 0.000 0.446 238 I N 1.153 121.726 120.570 0.005 0.000 2.337 238 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 238 I C 0.652 176.778 176.117 0.016 0.000 1.046 238 I CA -0.198 61.108 61.300 0.010 0.000 1.324 238 I CB 0.805 38.811 38.000 0.010 0.000 1.409 238 I HN 0.023 nan 8.210 nan 0.000 0.494 239 K N 5.677 126.087 120.400 0.016 0.000 2.472 239 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 239 K C 1.124 177.741 176.600 0.028 0.000 1.028 239 K CA 1.036 57.335 56.287 0.019 0.000 1.045 239 K CB 0.219 32.729 32.500 0.016 0.000 0.902 239 K HN 0.941 nan 8.250 nan 0.000 0.478 240 G N 2.122 110.941 108.800 0.030 0.000 2.162 240 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 240 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 240 G C 0.182 175.114 174.900 0.053 0.000 0.976 240 G CA 0.220 45.344 45.100 0.040 0.000 0.655 240 G HN 0.952 nan 8.290 nan 0.000 0.533 241 A N -0.119 122.729 122.820 0.046 0.000 2.498 241 A HA 0.555 4.875 4.320 -0.000 0.000 0.239 241 A C 0.527 178.141 177.584 0.051 0.000 1.068 241 A CA 0.865 52.931 52.037 0.048 0.000 0.766 241 A CB 0.389 19.406 19.000 0.029 0.000 1.003 241 A HN 0.718 nan 8.150 nan 0.000 0.497 242 E N 0.880 121.114 120.200 0.057 0.000 2.214 242 E HA 0.537 4.887 4.350 -0.000 0.000 0.274 242 E C -1.600 175.018 176.600 0.030 0.000 0.977 242 E CA -0.672 55.762 56.400 0.056 0.000 0.827 242 E CB 1.089 30.841 29.700 0.087 0.000 1.130 242 E HN 0.535 nan 8.360 nan 0.000 0.394 243 L N 3.569 124.815 121.223 0.038 0.000 2.362 243 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 243 L C -1.523 175.359 176.870 0.019 0.000 0.998 243 L CA -0.340 54.522 54.840 0.036 0.000 0.820 243 L CB 1.417 43.520 42.059 0.074 0.000 1.270 243 L HN 0.446 nan 8.230 nan 0.000 0.415 244 K N 4.604 124.988 120.400 -0.025 0.000 2.426 244 K HA 0.649 4.969 4.320 -0.000 0.000 0.254 244 K C -1.531 174.969 176.600 -0.166 0.000 0.936 244 K CA -0.818 55.441 56.287 -0.046 0.000 0.801 244 K CB 2.508 35.005 32.500 -0.006 0.000 1.139 244 K HN 0.397 nan 8.250 nan 0.000 0.424 245 V N 4.163 123.989 119.914 -0.146 0.000 2.347 245 V HA 0.224 4.344 4.120 -0.000 0.000 0.280 245 V C -0.800 175.227 176.094 -0.112 0.000 1.021 245 V CA -0.912 61.209 62.300 -0.299 0.000 0.847 245 V CB 0.476 32.051 31.823 -0.413 0.000 0.990 245 V HN 0.564 nan 8.190 nan 0.000 0.444 246 Y N 3.538 123.582 120.300 -0.427 0.000 2.436 246 Y HA 0.263 4.813 4.550 -0.000 0.000 0.343 246 Y C 0.737 176.438 175.900 -0.331 0.000 1.008 246 Y CA -1.174 56.685 58.100 -0.401 0.000 1.241 246 Y CB 0.407 38.462 38.460 -0.676 0.000 1.153 246 Y HN 0.579 nan 8.280 nan 0.000 0.521 247 K N 3.862 124.233 120.400 -0.048 0.000 2.447 247 K HA -0.052 4.268 4.320 -0.000 0.000 0.281 247 K C -0.002 176.581 176.600 -0.028 0.000 1.031 247 K CA 0.366 56.619 56.287 -0.057 0.000 1.019 247 K CB 0.182 32.664 32.500 -0.030 0.000 0.918 247 K HN 0.713 nan 8.250 nan 0.000 0.476 248 D N 0.583 120.959 120.400 -0.041 0.000 3.006 248 D HA -0.221 4.419 4.640 -0.000 0.000 0.208 248 D C -0.319 175.985 176.300 0.007 0.000 1.116 248 D CA 1.447 55.444 54.000 -0.004 0.000 0.998 248 D CB -1.339 39.475 40.800 0.023 0.000 1.124 248 D HN 0.685 nan 8.370 nan 0.000 0.413 249 A N 0.790 123.566 122.820 -0.073 0.000 2.445 249 A HA 0.467 4.787 4.320 -0.000 0.000 0.242 249 A C -1.634 175.930 177.584 -0.033 0.000 1.075 249 A CA -0.444 51.507 52.037 -0.143 0.000 0.777 249 A CB 0.424 19.079 19.000 -0.575 0.000 1.013 249 A HN 0.056 nan 8.150 nan 0.000 0.493 250 P HA 0.142 nan 4.420 nan 0.000 0.293 250 P C 0.329 177.687 177.300 0.096 0.000 1.304 250 P CA -0.091 63.048 63.100 0.066 0.000 0.767 250 P CB 0.558 32.299 31.700 0.068 0.000 1.247 251 H N -0.181 118.820 119.070 -0.114 0.000 2.353 251 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 251 H C 1.491 176.663 175.328 -0.260 0.000 1.090 251 H CA 2.205 58.148 56.048 -0.175 0.000 1.327 251 H CB -0.957 28.610 29.762 -0.325 0.000 1.383 251 H HN 0.509 nan 8.280 nan 0.000 0.508 252 G N -0.103 108.284 108.800 -0.689 0.000 3.455 252 G HA2 0.066 4.026 3.960 -0.000 0.000 0.250 252 G HA3 0.066 4.026 3.960 -0.000 0.000 0.250 252 G C 0.492 175.243 174.900 -0.248 0.000 1.071 252 G CA 0.009 44.634 45.100 -0.791 0.000 1.812 252 G HN 0.554 nan 8.290 nan 0.000 0.643 253 F N -0.924 118.892 119.950 -0.223 0.000 2.780 253 F HA 0.375 4.902 4.527 -0.000 0.000 0.299 253 F C 1.942 177.725 175.800 -0.028 0.000 1.146 253 F CA -0.033 57.936 58.000 -0.052 0.000 1.428 253 F CB 0.023 38.962 39.000 -0.101 0.000 1.115 253 F HN 0.197 nan 8.300 nan 0.000 0.583 254 A N 0.601 123.085 122.820 -0.561 0.000 2.067 254 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 254 A C 2.168 179.644 177.584 -0.181 0.000 1.158 254 A CA 1.674 53.480 52.037 -0.385 0.000 0.661 254 A CB -1.014 17.584 19.000 -0.669 0.000 0.801 254 A HN 0.326 nan 8.150 nan 0.000 0.452 255 V N -0.259 119.582 119.914 -0.122 0.000 2.374 255 V HA -0.129 3.991 4.120 -0.000 0.000 0.241 255 V C 2.926 178.985 176.094 -0.059 0.000 1.034 255 V CA 2.196 64.440 62.300 -0.094 0.000 1.037 255 V CB -0.828 30.975 31.823 -0.033 0.000 0.682 255 V HN 0.766 nan 8.190 nan 0.000 0.463 256 T N -2.096 112.503 114.554 0.076 0.000 2.985 256 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 256 T C 1.073 175.792 174.700 0.032 0.000 1.076 256 T CA 1.270 63.425 62.100 0.092 0.000 1.135 256 T CB -0.294 68.722 68.868 0.247 0.000 0.890 256 T HN 0.561 nan 8.240 nan 0.000 0.480 257 H N 0.101 119.205 119.070 0.057 0.000 2.528 257 H HA 0.765 5.321 4.556 -0.000 0.000 0.256 257 H C 1.562 176.910 175.328 0.033 0.000 1.204 257 H CA -0.317 55.752 56.048 0.034 0.000 0.955 257 H CB 0.029 29.852 29.762 0.102 0.000 1.817 257 H HN 0.393 nan 8.280 nan 0.000 0.579 258 A N 0.325 123.160 122.820 0.025 0.000 1.883 258 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 258 A C 2.216 179.763 177.584 -0.062 0.000 1.186 258 A CA 1.988 54.004 52.037 -0.036 0.000 0.624 258 A CB -0.260 18.642 19.000 -0.163 0.000 0.822 258 A HN 0.567 nan 8.150 nan 0.000 0.444 259 Q N -0.917 118.825 119.800 -0.097 0.000 2.084 259 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 259 Q C 2.319 178.252 176.000 -0.111 0.000 0.978 259 Q CA 1.894 57.623 55.803 -0.122 0.000 0.844 259 Q CB -0.189 28.494 28.738 -0.091 0.000 0.898 259 Q HN 0.816 nan 8.270 nan 0.000 0.426 260 Q N -0.099 119.651 119.800 -0.083 0.000 2.084 260 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 260 Q C 2.148 178.177 176.000 0.048 0.000 0.978 260 Q CA 1.471 57.219 55.803 -0.091 0.000 0.844 260 Q CB -0.135 28.428 28.738 -0.292 0.000 0.898 260 Q HN 0.426 nan 8.270 nan 0.000 0.426 261 L N 1.294 122.619 121.223 0.170 0.000 2.017 261 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 261 L C 1.680 178.604 176.870 0.090 0.000 1.073 261 L CA 1.873 56.877 54.840 0.274 0.000 0.745 261 L CB -0.809 41.450 42.059 0.334 0.000 0.894 261 L HN 0.232 nan 8.230 nan 0.000 0.432 262 N N 0.259 118.897 118.700 -0.104 0.000 2.061 262 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 262 N C 1.783 177.133 175.510 -0.266 0.000 1.030 262 N CA 1.961 54.764 53.050 -0.411 0.000 0.856 262 N CB -0.291 37.517 38.487 -1.132 0.000 1.023 262 N HN 0.561 nan 8.380 nan 0.000 0.424 263 E N 0.117 120.227 120.200 -0.150 0.000 2.106 263 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 263 E C 1.029 177.697 176.600 0.114 0.000 0.984 263 E CA 0.787 57.217 56.400 0.050 0.000 0.806 263 E CB 0.011 29.741 29.700 0.049 0.000 0.750 263 E HN 0.318 nan 8.360 nan 0.000 0.458 264 D N 0.630 121.100 120.400 0.117 0.000 2.144 264 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 264 D C 2.033 178.434 176.300 0.169 0.000 0.978 264 D CA 0.697 54.791 54.000 0.156 0.000 0.833 264 D CB -0.049 40.870 40.800 0.198 0.000 0.961 264 D HN 0.147 nan 8.370 nan 0.000 0.470 265 L N 0.118 121.433 121.223 0.154 0.000 2.046 265 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 265 L C 2.395 179.362 176.870 0.162 0.000 1.077 265 L CA 0.476 55.412 54.840 0.160 0.000 0.747 265 L CB -0.316 41.836 42.059 0.156 0.000 0.896 265 L HN 0.079 nan 8.230 nan 0.000 0.432 266 L N 0.165 121.495 121.223 0.177 0.000 2.046 266 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 266 L C 2.639 179.599 176.870 0.150 0.000 1.077 266 L CA 1.980 56.921 54.840 0.169 0.000 0.747 266 L CB -0.688 41.559 42.059 0.312 0.000 0.896 266 L HN 0.151 nan 8.230 nan 0.000 0.432 267 A N -1.038 121.884 122.820 0.170 0.000 1.902 267 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 267 A C 2.271 179.950 177.584 0.157 0.000 1.181 267 A CA 1.862 53.990 52.037 0.151 0.000 0.623 267 A CB -1.171 17.918 19.000 0.148 0.000 0.818 267 A HN 0.531 nan 8.150 nan 0.000 0.443 268 F N 0.598 120.572 119.950 0.039 0.000 2.102 268 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 268 F C 1.880 177.686 175.800 0.009 0.000 1.105 268 F CA 1.712 59.725 58.000 0.022 0.000 1.239 268 F CB -0.332 38.674 39.000 0.011 0.000 0.991 268 F HN 0.136 nan 8.300 nan 0.000 0.474 269 L N 0.062 121.269 121.223 -0.028 0.000 2.131 269 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 269 L C 1.865 178.710 176.870 -0.041 0.000 1.092 269 L CA 1.447 56.209 54.840 -0.129 0.000 0.759 269 L CB -0.573 41.337 42.059 -0.249 0.000 0.903 269 L HN 0.047 nan 8.230 nan 0.000 0.435 270 K N 0.347 120.761 120.400 0.024 0.000 2.437 270 K HA 0.064 4.384 4.320 -0.000 0.000 0.198 270 K C 0.613 177.213 176.600 -0.001 0.000 1.024 270 K CA -0.283 56.038 56.287 0.056 0.000 1.148 270 K CB 0.108 32.671 32.500 0.105 0.000 0.860 270 K HN 0.370 nan 8.250 nan 0.000 0.515 271 R N 0.000 120.455 120.500 -0.074 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 271 R CB 0.000 30.202 30.300 -0.164 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535