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 1xmq_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.894 174.900 -0.010 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 3 N N 0.504 119.200 118.700 -0.008 0.000 3.084 3 N HA 0.601 5.341 4.740 -0.000 0.000 0.336 3 N C -0.713 174.777 175.510 -0.033 0.000 1.391 3 N CA -1.025 52.013 53.050 -0.021 0.000 0.712 3 N CB 0.573 39.055 38.487 -0.008 0.000 1.248 3 N HN 0.871 nan 8.380 nan 0.000 0.545 4 K N 0.208 120.578 120.400 -0.051 0.000 6.706 4 K HA -0.210 4.110 4.320 -0.000 0.000 0.669 4 K C -0.811 175.729 176.600 -0.101 0.000 2.465 4 K CA 0.252 56.491 56.287 -0.079 0.000 1.801 4 K CB -1.343 31.146 32.500 -0.017 0.000 1.883 4 K HN 0.427 nan 8.250 nan 0.000 0.285 5 I N -0.541 119.928 120.570 -0.169 0.000 2.764 5 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 5 I C 0.901 176.951 176.117 -0.112 0.000 1.045 5 I CA -0.689 60.528 61.300 -0.139 0.000 1.340 5 I CB 0.244 38.134 38.000 -0.184 0.000 1.436 5 I HN 0.592 nan 8.210 nan 0.000 0.567 6 H N 5.698 124.645 119.070 -0.204 0.000 3.145 6 H HA 0.072 4.628 4.556 -0.000 0.000 0.288 6 H C -1.537 173.642 175.328 -0.249 0.000 0.969 6 H CA -0.782 55.054 56.048 -0.353 0.000 1.444 6 H CB 0.727 30.288 29.762 -0.335 0.000 1.500 6 H HN 0.468 nan 8.280 nan 0.000 0.552 7 P HA -0.172 nan 4.420 nan 0.000 0.226 7 P C 0.857 178.208 177.300 0.084 0.000 1.146 7 P CA 1.213 64.326 63.100 0.021 0.000 0.773 7 P CB 0.334 32.030 31.700 -0.007 0.000 0.772 8 I N -0.275 120.365 120.570 0.116 0.000 2.522 8 I HA 0.019 4.189 4.170 -0.000 0.000 0.240 8 I C 2.774 178.834 176.117 -0.094 0.000 1.078 8 I CA 1.137 62.454 61.300 0.027 0.000 1.422 8 I CB -1.320 36.700 38.000 0.034 0.000 1.188 8 I HN -0.075 nan 8.210 nan 0.000 0.442 9 G N 1.094 109.802 108.800 -0.154 0.000 2.507 9 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.221 9 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.221 9 G C 1.550 176.406 174.900 -0.073 0.000 1.119 9 G CA 0.761 45.744 45.100 -0.196 0.000 0.751 9 G HN 0.342 nan 8.290 nan 0.000 0.574 10 F N 0.500 120.370 119.950 -0.135 0.000 2.661 10 F HA 0.297 4.824 4.527 -0.000 0.000 0.298 10 F C 2.210 177.948 175.800 -0.103 0.000 1.137 10 F CA 0.295 58.230 58.000 -0.107 0.000 1.454 10 F CB 0.250 39.199 39.000 -0.085 0.000 1.103 10 F HN 0.029 nan 8.300 nan 0.000 0.577 11 R N -0.902 119.430 120.500 -0.281 0.000 2.535 11 R HA 0.249 4.589 4.340 -0.000 0.000 0.323 11 R C 1.783 177.905 176.300 -0.297 0.000 0.979 11 R CA -0.042 55.853 56.100 -0.341 0.000 1.120 11 R CB 0.155 30.327 30.300 -0.214 0.000 1.306 11 R HN 0.288 nan 8.270 nan 0.000 0.540 12 L N -0.509 120.491 121.223 -0.371 0.000 2.079 12 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 12 L C 2.364 179.002 176.870 -0.387 0.000 1.081 12 L CA 1.750 56.239 54.840 -0.586 0.000 0.752 12 L CB -0.507 40.986 42.059 -0.943 0.000 0.896 12 L HN 0.366 nan 8.230 nan 0.000 0.433 13 G N -0.023 108.640 108.800 -0.229 0.000 2.469 13 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 13 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 13 G C 1.201 176.073 174.900 -0.047 0.000 1.150 13 G CA 0.826 45.885 45.100 -0.068 0.000 0.763 13 G HN 0.116 nan 8.290 nan 0.000 0.561 14 I N -0.045 120.456 120.570 -0.115 0.000 5.332 14 I HA 0.122 4.292 4.170 -0.000 0.000 0.185 14 I C 1.692 177.769 176.117 -0.067 0.000 0.648 14 I CA 0.715 61.971 61.300 -0.073 0.000 2.628 14 I CB -1.100 36.843 38.000 -0.095 0.000 1.382 14 I HN 0.120 nan 8.210 nan 0.000 0.502 15 T N 1.730 116.246 114.554 -0.063 0.000 2.836 15 T HA 0.026 4.376 4.350 -0.000 0.000 0.206 15 T C 0.112 174.777 174.700 -0.058 0.000 0.928 15 T CA 0.393 62.470 62.100 -0.038 0.000 3.595 15 T CB -0.851 68.007 68.868 -0.016 0.000 0.775 15 T HN 0.470 nan 8.240 nan 0.000 0.297 16 R N 0.888 121.351 120.500 -0.063 0.000 5.532 16 R HA 0.178 4.518 4.340 -0.000 0.000 0.254 16 R C -2.069 174.177 176.300 -0.091 0.000 0.953 16 R CA -0.364 55.680 56.100 -0.094 0.000 1.518 16 R CB 0.485 30.683 30.300 -0.170 0.000 1.203 16 R HN 0.436 nan 8.270 nan 0.000 0.691 17 D N 2.369 122.784 120.400 0.026 0.000 2.277 17 D HA 0.304 4.944 4.640 -0.000 0.000 0.250 17 D C 0.248 176.672 176.300 0.206 0.000 1.032 17 D CA -0.103 54.034 54.000 0.228 0.000 0.947 17 D CB 0.866 41.797 40.800 0.218 0.000 1.159 17 D HN 0.235 nan 8.370 nan 0.000 0.460 18 W N 0.302 121.580 121.300 -0.036 0.000 2.079 18 W HA 0.039 4.699 4.660 -0.000 0.000 0.354 18 W C 1.099 177.608 176.519 -0.017 0.000 1.302 18 W CA -0.403 56.914 57.345 -0.046 0.000 1.281 18 W CB 0.476 29.884 29.460 -0.087 0.000 1.165 18 W HN 0.318 nan 8.180 nan 0.000 0.603 19 E N 0.540 120.869 120.200 0.215 0.000 2.368 19 E HA 0.077 4.427 4.350 -0.000 0.000 0.188 19 E C -0.632 176.083 176.600 0.192 0.000 1.061 19 E CA 0.191 56.688 56.400 0.161 0.000 0.933 19 E CB 0.234 30.004 29.700 0.116 0.000 1.091 19 E HN 0.125 nan 8.360 nan 0.000 0.458 20 S N 0.098 115.912 115.700 0.190 0.000 2.584 20 S HA 0.229 4.699 4.470 -0.000 0.000 0.282 20 S C -0.257 174.283 174.600 -0.099 0.000 1.138 20 S CA -0.789 57.487 58.200 0.127 0.000 0.987 20 S CB 0.889 64.144 63.200 0.091 0.000 1.137 20 S HN 0.164 nan 8.310 nan 0.000 0.457 21 R N 2.127 122.625 120.500 -0.004 0.000 2.935 21 R HA 0.194 4.534 4.340 -0.000 0.000 0.354 21 R C -0.512 175.765 176.300 -0.038 0.000 1.206 21 R CA -0.381 55.657 56.100 -0.103 0.000 1.082 21 R CB 0.430 30.733 30.300 0.005 0.000 1.431 21 R HN 0.671 nan 8.270 nan 0.000 0.582 22 W N 0.152 121.396 121.300 -0.092 0.000 2.529 22 W HA 0.352 5.012 4.660 -0.000 0.000 0.321 22 W C -0.925 175.534 176.519 -0.100 0.000 1.047 22 W CA -1.847 55.452 57.345 -0.076 0.000 1.216 22 W CB -0.038 29.368 29.460 -0.089 0.000 1.357 22 W HN -0.056 nan 8.180 nan 0.000 0.489 23 Y N 2.930 123.284 120.300 0.091 0.000 2.298 23 Y HA 0.582 5.132 4.550 -0.000 0.000 0.329 23 Y C -0.242 175.773 175.900 0.191 0.000 1.293 23 Y CA 0.267 58.389 58.100 0.035 0.000 1.388 23 Y CB 1.191 39.659 38.460 0.013 0.000 1.309 23 Y HN 0.729 nan 8.280 nan 0.000 0.544 24 A N 1.729 124.112 122.820 -0.728 0.000 2.549 24 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 24 A C -1.015 176.376 177.584 -0.322 0.000 1.034 24 A CA -0.370 51.553 52.037 -0.189 0.000 0.655 24 A CB 0.081 19.159 19.000 0.130 0.000 1.299 24 A HN 1.211 nan 8.150 nan 0.000 0.427 25 G N 0.035 108.860 108.800 0.041 0.000 2.462 25 G HA2 0.500 4.460 3.960 -0.000 0.000 0.319 25 G HA3 0.500 4.460 3.960 -0.000 0.000 0.319 25 G C 0.566 175.531 174.900 0.108 0.000 1.171 25 G CA -0.152 44.995 45.100 0.079 0.000 0.920 25 G HN 1.016 nan 8.290 nan 0.000 0.499 26 K N 0.189 120.627 120.400 0.065 0.000 2.589 26 K HA -0.095 4.225 4.320 -0.000 0.000 0.195 26 K C 0.987 177.632 176.600 0.075 0.000 1.042 26 K CA 0.959 57.273 56.287 0.044 0.000 0.940 26 K CB -0.069 32.435 32.500 0.006 0.000 0.776 26 K HN 0.568 nan 8.250 nan 0.000 0.487 27 K N 0.270 120.737 120.400 0.112 0.000 2.350 27 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 27 K C 1.813 178.545 176.600 0.219 0.000 1.084 27 K CA 0.315 56.681 56.287 0.131 0.000 0.967 27 K CB 0.319 32.881 32.500 0.104 0.000 0.950 27 K HN 0.122 nan 8.250 nan 0.000 0.512 28 Q N -0.273 119.659 119.800 0.221 0.000 2.287 28 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 28 Q C 1.470 177.642 176.000 0.287 0.000 0.946 28 Q CA 0.349 56.317 55.803 0.276 0.000 0.868 28 Q CB -0.328 28.497 28.738 0.145 0.000 0.967 28 Q HN 0.172 nan 8.270 nan 0.000 0.516 29 Y N 2.904 123.292 120.300 0.147 0.000 2.110 29 Y HA -0.459 4.091 4.550 -0.000 0.000 0.258 29 Y C 2.389 178.389 175.900 0.167 0.000 1.271 29 Y CA 2.686 60.911 58.100 0.208 0.000 1.080 29 Y CB -0.080 38.422 38.460 0.071 0.000 0.892 29 Y HN 0.115 nan 8.280 nan 0.000 0.510 30 R N -0.975 119.708 120.500 0.304 0.000 2.200 30 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 30 R C 1.613 177.884 176.300 -0.050 0.000 1.127 30 R CA 1.825 57.982 56.100 0.095 0.000 0.989 30 R CB -0.786 29.448 30.300 -0.111 0.000 0.869 30 R HN 0.517 nan 8.270 nan 0.000 0.459 31 H N 1.216 120.343 119.070 0.096 0.000 2.320 31 H HA 0.101 4.657 4.556 -0.000 0.000 0.309 31 H C 2.232 177.513 175.328 -0.079 0.000 1.057 31 H CA 1.178 57.230 56.048 0.007 0.000 1.374 31 H CB -0.119 29.631 29.762 -0.019 0.000 1.421 31 H HN 0.143 nan 8.280 nan 0.000 0.532 32 L N 0.995 122.176 121.223 -0.069 0.000 2.447 32 L HA -0.163 4.177 4.340 -0.000 0.000 0.225 32 L C 2.335 178.941 176.870 -0.440 0.000 1.148 32 L CA 0.377 54.896 54.840 -0.536 0.000 0.808 32 L CB -0.238 41.127 42.059 -1.156 0.000 0.928 32 L HN 0.116 nan 8.230 nan 0.000 0.448 33 L N 0.018 121.276 121.223 0.059 0.000 2.121 33 L HA -0.057 4.283 4.340 -0.000 0.000 0.200 33 L C 2.165 179.118 176.870 0.139 0.000 1.077 33 L CA 1.217 56.226 54.840 0.283 0.000 0.766 33 L CB -0.380 41.900 42.059 0.368 0.000 0.931 33 L HN 0.108 nan 8.230 nan 0.000 0.452 34 L N -0.616 120.663 121.223 0.093 0.000 2.349 34 L HA -0.216 4.124 4.340 -0.000 0.000 0.220 34 L C 2.206 179.099 176.870 0.038 0.000 1.130 34 L CA 1.579 56.457 54.840 0.064 0.000 0.791 34 L CB -0.262 41.829 42.059 0.054 0.000 0.918 34 L HN 0.550 nan 8.230 nan 0.000 0.444 35 E N 0.005 120.205 120.200 0.001 0.000 2.008 35 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 35 E C 1.663 178.253 176.600 -0.017 0.000 0.986 35 E CA 1.491 57.867 56.400 -0.040 0.000 0.807 35 E CB 0.011 29.632 29.700 -0.131 0.000 0.766 35 E HN 0.527 nan 8.360 nan 0.000 0.450 36 D N 0.319 120.717 120.400 -0.004 0.000 2.149 36 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 36 D C 1.987 178.328 176.300 0.067 0.000 1.001 36 D CA 1.120 55.154 54.000 0.056 0.000 0.849 36 D CB -0.331 40.568 40.800 0.166 0.000 0.939 36 D HN 0.107 nan 8.370 nan 0.000 0.449 37 Q N 0.113 119.957 119.800 0.073 0.000 2.030 37 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 37 Q C 2.121 178.148 176.000 0.045 0.000 0.986 37 Q CA 1.302 57.145 55.803 0.065 0.000 0.843 37 Q CB -0.118 28.659 28.738 0.066 0.000 0.904 37 Q HN 0.184 nan 8.270 nan 0.000 0.420 38 R N -0.111 120.409 120.500 0.033 0.000 2.127 38 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 38 R C 2.344 178.656 176.300 0.021 0.000 1.134 38 R CA 0.932 57.045 56.100 0.022 0.000 0.975 38 R CB -0.748 29.560 30.300 0.013 0.000 0.865 38 R HN 0.382 nan 8.270 nan 0.000 0.447 39 I N 0.667 121.249 120.570 0.020 0.000 2.113 39 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 39 I C 2.446 178.583 176.117 0.034 0.000 1.070 39 I CA 1.444 62.756 61.300 0.021 0.000 1.332 39 I CB -0.220 37.791 38.000 0.019 0.000 1.044 39 I HN 0.117 nan 8.210 nan 0.000 0.402 40 R N 0.533 121.061 120.500 0.047 0.000 2.189 40 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 40 R C 2.201 178.528 176.300 0.046 0.000 1.092 40 R CA 1.022 57.154 56.100 0.055 0.000 0.989 40 R CB -0.573 29.768 30.300 0.068 0.000 0.876 40 R HN 0.447 nan 8.270 nan 0.000 0.457 41 G N 0.520 109.343 108.800 0.039 0.000 2.535 41 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 41 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 41 G C 1.249 176.165 174.900 0.026 0.000 1.122 41 G CA 0.461 45.579 45.100 0.031 0.000 0.769 41 G HN 0.166 nan 8.290 nan 0.000 0.549 42 L N -1.255 119.985 121.223 0.028 0.000 2.588 42 L HA 0.324 4.664 4.340 -0.000 0.000 0.194 42 L C 2.541 179.431 176.870 0.034 0.000 1.070 42 L CA -0.096 54.759 54.840 0.026 0.000 0.852 42 L CB -0.296 41.775 42.059 0.020 0.000 1.199 42 L HN 0.035 nan 8.230 nan 0.000 0.486 43 L N 0.445 121.690 121.223 0.037 0.000 2.211 43 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 43 L C 2.232 179.137 176.870 0.058 0.000 1.092 43 L CA 1.626 56.493 54.840 0.045 0.000 0.767 43 L CB -0.217 41.872 42.059 0.049 0.000 0.894 43 L HN 0.385 nan 8.230 nan 0.000 0.437 44 E N -0.924 119.311 120.200 0.057 0.000 2.065 44 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 44 E C 1.289 177.927 176.600 0.062 0.000 0.960 44 E CA 0.072 56.513 56.400 0.068 0.000 0.824 44 E CB 0.115 29.847 29.700 0.054 0.000 0.793 44 E HN 0.117 nan 8.360 nan 0.000 0.459 45 K N 1.158 121.578 120.400 0.032 0.000 2.773 45 K HA -0.010 4.310 4.320 -0.000 0.000 0.222 45 K C 0.434 177.057 176.600 0.038 0.000 0.985 45 K CA 0.720 57.016 56.287 0.015 0.000 1.126 45 K CB 0.177 32.679 32.500 0.003 0.000 0.919 45 K HN 0.185 nan 8.250 nan 0.000 0.487 46 E N -1.144 119.096 120.200 0.066 0.000 3.902 46 E HA 0.061 4.411 4.350 -0.000 0.000 0.247 46 E C 0.984 177.636 176.600 0.086 0.000 1.284 46 E CA -0.082 56.357 56.400 0.065 0.000 1.773 46 E CB -0.310 29.415 29.700 0.042 0.000 1.684 46 E HN -0.009 nan 8.360 nan 0.000 0.762 47 L N 2.619 123.888 121.223 0.077 0.000 2.749 47 L HA -0.024 4.316 4.340 -0.000 0.000 0.245 47 L C 1.887 178.809 176.870 0.088 0.000 1.156 47 L CA 0.598 55.476 54.840 0.063 0.000 0.890 47 L CB -1.323 40.765 42.059 0.048 0.000 1.036 47 L HN 0.206 nan 8.230 nan 0.000 0.441 48 Y N 1.601 121.898 120.300 -0.004 0.000 1.977 48 Y HA -0.433 4.117 4.550 -0.000 0.000 0.264 48 Y C 2.775 178.666 175.900 -0.015 0.000 1.167 48 Y CA 1.764 59.857 58.100 -0.011 0.000 1.102 48 Y CB -0.844 37.606 38.460 -0.016 0.000 0.948 48 Y HN 0.407 nan 8.280 nan 0.000 0.489 49 S N 0.570 116.096 115.700 -0.289 0.000 2.407 49 S HA -0.305 4.165 4.470 -0.000 0.000 0.235 49 S C 2.210 176.667 174.600 -0.238 0.000 1.036 49 S CA 1.513 59.497 58.200 -0.360 0.000 1.013 49 S CB -1.437 61.673 63.200 -0.150 0.000 0.820 49 S HN 0.640 nan 8.310 nan 0.000 0.476 50 A N 1.739 124.481 122.820 -0.130 0.000 1.972 50 A HA 0.399 4.719 4.320 -0.000 0.000 0.219 50 A C 1.675 179.203 177.584 -0.094 0.000 1.169 50 A CA 0.931 52.918 52.037 -0.082 0.000 0.635 50 A CB -1.399 17.581 19.000 -0.034 0.000 0.810 50 A HN 1.836 nan 8.150 nan 0.000 0.446 51 G N -0.283 108.443 108.800 -0.124 0.000 2.734 51 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.277 51 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.277 51 G C -0.220 174.668 174.900 -0.021 0.000 1.099 51 G CA -0.011 45.029 45.100 -0.100 0.000 1.218 51 G HN 1.499 nan 8.290 nan 0.000 0.554 52 L N -0.055 121.180 121.223 0.020 0.000 2.275 52 L HA 0.888 5.228 4.340 -0.000 0.000 0.288 52 L C 0.873 177.776 176.870 0.055 0.000 1.046 52 L CA -0.463 54.408 54.840 0.052 0.000 0.805 52 L CB 1.281 43.382 42.059 0.070 0.000 1.193 52 L HN 0.499 nan 8.230 nan 0.000 0.426 53 A N 5.172 128.025 122.820 0.054 0.000 2.889 53 A HA 0.254 4.574 4.320 -0.000 0.000 0.200 53 A C 1.073 178.678 177.584 0.035 0.000 1.799 53 A CA -0.047 52.008 52.037 0.029 0.000 0.670 53 A CB -0.166 18.835 19.000 0.001 0.000 1.241 53 A HN 0.859 nan 8.150 nan 0.000 0.479 54 R N -1.415 119.080 120.500 -0.007 0.000 2.649 54 R HA 0.469 4.809 4.340 -0.000 0.000 0.270 54 R C -1.545 174.829 176.300 0.122 0.000 1.105 54 R CA 0.094 56.189 56.100 -0.008 0.000 1.193 54 R CB 0.674 30.855 30.300 -0.199 0.000 1.120 54 R HN 0.274 nan 8.270 nan 0.000 0.561 55 V N 2.970 122.968 119.914 0.140 0.000 2.791 55 V HA 0.091 4.211 4.120 -0.000 0.000 0.258 55 V C -1.380 174.814 176.094 0.166 0.000 0.875 55 V CA -0.687 61.716 62.300 0.172 0.000 0.922 55 V CB 1.006 32.901 31.823 0.120 0.000 1.034 55 V HN 0.831 nan 8.190 nan 0.000 0.492 56 D N 2.694 123.220 120.400 0.210 0.000 2.362 56 D HA 0.521 5.161 4.640 -0.000 0.000 0.238 56 D C -0.101 176.294 176.300 0.160 0.000 1.212 56 D CA 0.544 54.656 54.000 0.186 0.000 0.902 56 D CB 0.987 41.916 40.800 0.215 0.000 1.180 56 D HN 0.350 nan 8.370 nan 0.000 0.445 57 I N 0.403 121.080 120.570 0.178 0.000 2.649 57 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 57 I C -0.550 175.706 176.117 0.231 0.000 1.222 57 I CA -0.594 60.810 61.300 0.172 0.000 1.046 57 I CB 1.892 40.002 38.000 0.184 0.000 1.272 57 I HN 0.248 nan 8.210 nan 0.000 0.425 58 E N 5.273 125.568 120.200 0.157 0.000 2.359 58 E HA 0.773 5.123 4.350 -0.000 0.000 0.266 58 E C -1.161 175.498 176.600 0.099 0.000 0.920 58 E CA -1.064 55.438 56.400 0.171 0.000 0.788 58 E CB 3.117 32.884 29.700 0.112 0.000 1.279 58 E HN 0.434 nan 8.360 nan 0.000 0.438 59 R N -0.455 120.118 120.500 0.123 0.000 2.752 59 R HA 0.696 5.036 4.340 -0.000 0.000 0.271 59 R C -0.715 175.627 176.300 0.070 0.000 1.026 59 R CA -0.339 55.786 56.100 0.042 0.000 0.901 59 R CB 1.735 32.006 30.300 -0.049 0.000 1.243 59 R HN 0.555 nan 8.270 nan 0.000 0.463 60 A N 0.025 122.864 122.820 0.033 0.000 2.442 60 A HA 0.608 4.928 4.320 -0.000 0.000 0.158 60 A C -0.602 176.995 177.584 0.021 0.000 1.759 60 A CA 0.592 52.651 52.037 0.037 0.000 1.304 60 A CB 0.967 19.981 19.000 0.023 0.000 1.570 60 A HN 1.065 nan 8.150 nan 0.000 0.440 61 A N 0.189 123.008 122.820 -0.003 0.000 1.462 61 A HA 0.425 4.745 4.320 -0.000 0.000 0.220 61 A C 0.035 177.601 177.584 -0.030 0.000 2.098 61 A CA 0.308 52.337 52.037 -0.014 0.000 1.814 61 A CB -1.184 17.815 19.000 -0.002 0.000 0.350 61 A HN 0.688 nan 8.150 nan 0.000 0.835 62 D N -0.399 119.969 120.400 -0.052 0.000 2.837 62 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 62 D C 0.104 176.377 176.300 -0.046 0.000 1.033 62 D CA 1.707 55.674 54.000 -0.055 0.000 1.021 62 D CB -0.906 39.868 40.800 -0.042 0.000 1.101 62 D HN 0.742 nan 8.370 nan 0.000 0.431 63 N N 1.564 120.242 118.700 -0.035 0.000 3.324 63 N HA 0.202 4.942 4.740 -0.000 0.000 0.302 63 N C 0.669 176.165 175.510 -0.024 0.000 1.360 63 N CA 0.031 53.067 53.050 -0.024 0.000 1.190 63 N CB 0.889 39.369 38.487 -0.011 0.000 1.462 63 N HN 0.118 nan 8.380 nan 0.000 0.532 64 V N 0.089 119.978 119.914 -0.041 0.000 3.857 64 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 64 V C 1.386 177.473 176.094 -0.012 0.000 0.992 64 V CA 0.342 62.617 62.300 -0.042 0.000 0.998 64 V CB 0.651 32.433 31.823 -0.069 0.000 1.234 64 V HN 0.450 nan 8.190 nan 0.000 0.438 65 A N -1.725 121.095 122.820 0.000 0.000 1.730 65 A HA 0.566 4.886 4.320 -0.000 0.000 0.160 65 A C 0.283 177.873 177.584 0.011 0.000 1.746 65 A CA 0.647 52.690 52.037 0.011 0.000 1.283 65 A CB 0.379 19.397 19.000 0.031 0.000 0.995 65 A HN 1.520 nan 8.150 nan 0.000 0.764 66 V N 1.620 121.552 119.914 0.030 0.000 5.149 66 V HA -0.145 3.975 4.120 -0.000 0.000 0.365 66 V C -0.229 175.876 176.094 0.018 0.000 0.607 66 V CA 0.702 63.022 62.300 0.033 0.000 1.433 66 V CB -2.765 29.068 31.823 0.017 0.000 1.723 66 V HN 0.712 nan 8.190 nan 0.000 0.491 67 T N 3.090 117.659 114.554 0.026 0.000 3.364 67 T HA 0.379 4.729 4.350 -0.000 0.000 0.323 67 T C 0.321 174.988 174.700 -0.054 0.000 1.323 67 T CA -0.285 61.783 62.100 -0.053 0.000 1.073 67 T CB 0.945 69.766 68.868 -0.079 0.000 1.150 67 T HN 0.455 nan 8.240 nan 0.000 0.727 68 V N 5.903 125.799 119.914 -0.029 0.000 2.403 68 V HA 0.049 4.169 4.120 -0.000 0.000 0.265 68 V C 0.827 176.920 176.094 -0.003 0.000 1.034 68 V CA -0.386 61.935 62.300 0.036 0.000 1.036 68 V CB -0.736 31.107 31.823 0.032 0.000 1.032 68 V HN 0.772 nan 8.190 nan 0.000 0.478 69 H N 3.655 122.740 119.070 0.026 0.000 2.582 69 H HA 0.623 5.179 4.556 -0.000 0.000 0.345 69 H C -0.319 175.017 175.328 0.013 0.000 1.104 69 H CA -0.367 55.693 56.048 0.019 0.000 1.390 69 H CB 1.890 31.665 29.762 0.022 0.000 1.461 69 H HN 0.416 nan 8.280 nan 0.000 0.551 70 V N 0.253 120.234 119.914 0.111 0.000 3.226 70 V HA 0.292 4.412 4.120 -0.000 0.000 0.304 70 V C 0.483 176.597 176.094 0.034 0.000 1.336 70 V CA -0.384 61.950 62.300 0.056 0.000 1.066 70 V CB 1.714 33.552 31.823 0.024 0.000 1.087 70 V HN 0.848 nan 8.190 nan 0.000 0.451 71 A N 0.058 122.882 122.820 0.007 0.000 2.035 71 A HA 0.308 4.628 4.320 -0.000 0.000 0.208 71 A C 0.927 178.503 177.584 -0.013 0.000 1.206 71 A CA 0.514 52.549 52.037 -0.004 0.000 0.773 71 A CB 0.107 19.096 19.000 -0.017 0.000 0.878 71 A HN 0.674 nan 8.150 nan 0.000 0.469 72 K N 0.628 121.015 120.400 -0.022 0.000 2.800 72 K HA 0.220 4.540 4.320 -0.000 0.000 0.185 72 K C -2.112 174.475 176.600 -0.021 0.000 1.082 72 K CA -1.781 54.490 56.287 -0.026 0.000 0.978 72 K CB 1.357 33.832 32.500 -0.041 0.000 1.364 72 K HN 0.173 nan 8.250 nan 0.000 0.592 73 P HA -0.293 nan 4.420 nan 0.000 0.218 73 P C 1.412 178.704 177.300 -0.014 0.000 1.152 73 P CA 1.686 64.779 63.100 -0.012 0.000 0.857 73 P CB 0.257 31.950 31.700 -0.012 0.000 0.787 74 G N 0.844 109.635 108.800 -0.015 0.000 2.719 74 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 74 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 74 G C 1.750 176.641 174.900 -0.015 0.000 1.234 74 G CA 2.191 47.282 45.100 -0.015 0.000 0.788 74 G HN 0.223 nan 8.290 nan 0.000 0.619 75 V N 0.453 120.356 119.914 -0.020 0.000 2.418 75 V HA -0.256 3.864 4.120 -0.000 0.000 0.258 75 V C 2.953 179.040 176.094 -0.011 0.000 1.088 75 V CA 1.811 64.100 62.300 -0.019 0.000 1.091 75 V CB -0.778 31.027 31.823 -0.030 0.000 0.669 75 V HN 0.285 nan 8.190 nan 0.000 0.461 76 V N -0.581 119.327 119.914 -0.010 0.000 2.255 76 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 76 V C 2.247 178.337 176.094 -0.006 0.000 1.038 76 V CA 1.730 64.027 62.300 -0.005 0.000 1.008 76 V CB -0.440 31.380 31.823 -0.005 0.000 0.645 76 V HN 0.329 nan 8.190 nan 0.000 0.449 77 I N 0.242 120.807 120.570 -0.008 0.000 2.039 77 I HA 0.007 4.178 4.170 -0.000 0.000 0.233 77 I C 1.323 177.436 176.117 -0.007 0.000 1.040 77 I CA 2.284 63.579 61.300 -0.008 0.000 1.308 77 I CB -1.884 36.110 38.000 -0.009 0.000 1.035 77 I HN 0.560 nan 8.210 nan 0.000 0.392 78 G N 0.560 109.355 108.800 -0.007 0.000 2.525 78 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.685 78 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.685 78 G C -0.050 174.846 174.900 -0.006 0.000 1.290 78 G CA -0.323 44.773 45.100 -0.006 0.000 0.915 78 G HN 0.642 nan 8.290 nan 0.000 0.548 79 R N 0.605 121.102 120.500 -0.006 0.000 2.540 79 R HA 0.426 4.766 4.340 -0.000 0.000 0.317 79 R C 1.410 177.707 176.300 -0.005 0.000 1.233 79 R CA 0.789 56.886 56.100 -0.005 0.000 1.003 79 R CB -0.270 30.027 30.300 -0.005 0.000 1.034 79 R HN 2.617 nan 8.270 nan 0.000 0.483 80 G N 1.630 110.427 108.800 -0.006 0.000 2.640 80 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.226 80 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.226 80 G C 0.634 175.530 174.900 -0.006 0.000 1.222 80 G CA -0.003 45.094 45.100 -0.005 0.000 0.729 80 G HN 1.270 nan 8.290 nan 0.000 0.516 81 G N -0.518 108.279 108.800 -0.006 0.000 4.726 81 G HA2 0.357 4.317 3.960 -0.000 0.000 0.222 81 G HA3 0.357 4.317 3.960 -0.000 0.000 0.222 81 G C 0.305 175.203 174.900 -0.005 0.000 0.744 81 G CA 1.030 46.127 45.100 -0.006 0.000 1.166 81 G HN 0.788 nan 8.290 nan 0.000 0.755 82 E N 0.781 120.978 120.200 -0.004 0.000 2.267 82 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 82 E C 2.046 178.644 176.600 -0.003 0.000 0.998 82 E CA 1.715 58.113 56.400 -0.003 0.000 0.830 82 E CB 0.045 29.744 29.700 -0.003 0.000 0.751 82 E HN 0.604 nan 8.360 nan 0.000 0.491 83 R N -1.057 119.441 120.500 -0.003 0.000 2.428 83 R HA 0.288 4.628 4.340 -0.000 0.000 0.193 83 R C 2.224 178.523 176.300 -0.002 0.000 0.852 83 R CA 0.429 56.528 56.100 -0.002 0.000 1.055 83 R CB -0.254 30.046 30.300 -0.001 0.000 1.343 83 R HN 0.270 nan 8.270 nan 0.000 0.655 84 I N 1.666 122.234 120.570 -0.004 0.000 2.730 84 I HA -0.283 3.887 4.170 -0.000 0.000 0.266 84 I C 1.847 177.961 176.117 -0.005 0.000 1.228 84 I CA 1.266 62.563 61.300 -0.005 0.000 1.445 84 I CB 0.064 38.060 38.000 -0.007 0.000 1.102 84 I HN 0.117 nan 8.210 nan 0.000 0.464 85 R N -0.070 120.428 120.500 -0.004 0.000 2.142 85 R HA 0.047 4.387 4.340 -0.000 0.000 0.204 85 R C 1.853 178.151 176.300 -0.004 0.000 1.059 85 R CA 1.329 57.426 56.100 -0.005 0.000 1.055 85 R CB -0.783 29.514 30.300 -0.005 0.000 0.976 85 R HN 0.190 nan 8.270 nan 0.000 0.483 86 V N 1.780 121.692 119.914 -0.002 0.000 2.453 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.252 86 V C 2.190 178.284 176.094 -0.001 0.000 1.068 86 V CA 1.866 64.165 62.300 -0.001 0.000 1.070 86 V CB -0.576 31.247 31.823 -0.000 0.000 0.664 86 V HN 0.236 nan 8.190 nan 0.000 0.461 87 L N -0.704 120.519 121.223 -0.000 0.000 2.049 87 L HA -0.023 4.317 4.340 -0.000 0.000 0.203 87 L C 2.634 179.503 176.870 -0.001 0.000 1.074 87 L CA 1.210 56.051 54.840 0.001 0.000 0.749 87 L CB -0.576 41.485 42.059 0.004 0.000 0.907 87 L HN 0.112 nan 8.230 nan 0.000 0.439 88 R N -0.055 120.443 120.500 -0.004 0.000 2.355 88 R HA -0.199 4.141 4.340 -0.000 0.000 0.219 88 R C 1.901 178.196 176.300 -0.008 0.000 1.107 88 R CA 0.836 56.932 56.100 -0.006 0.000 1.021 88 R CB -0.134 30.161 30.300 -0.008 0.000 0.852 88 R HN 0.314 nan 8.270 nan 0.000 0.475 89 E N 1.360 121.557 120.200 -0.006 0.000 2.057 89 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 89 E C 1.325 177.922 176.600 -0.007 0.000 0.969 89 E CA 1.185 57.581 56.400 -0.006 0.000 0.812 89 E CB 0.121 29.818 29.700 -0.005 0.000 0.777 89 E HN 0.247 nan 8.360 nan 0.000 0.455 90 E N 0.691 120.889 120.200 -0.004 0.000 2.265 90 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 90 E C 2.124 178.721 176.600 -0.006 0.000 0.996 90 E CA 0.668 57.066 56.400 -0.003 0.000 0.832 90 E CB -0.192 29.509 29.700 0.001 0.000 0.756 90 E HN 0.319 nan 8.360 nan 0.000 0.491 91 L N 0.863 122.082 121.223 -0.007 0.000 1.932 91 L HA -0.216 4.124 4.340 -0.000 0.000 0.217 91 L C 2.318 179.178 176.870 -0.018 0.000 1.077 91 L CA 2.045 56.878 54.840 -0.011 0.000 0.765 91 L CB -0.348 41.704 42.059 -0.012 0.000 0.888 91 L HN 0.088 nan 8.230 nan 0.000 0.433 92 A N -1.209 121.600 122.820 -0.019 0.000 2.119 92 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 92 A C 2.179 179.751 177.584 -0.020 0.000 1.153 92 A CA 0.920 52.944 52.037 -0.023 0.000 0.692 92 A CB -0.414 18.573 19.000 -0.023 0.000 0.799 92 A HN 0.407 nan 8.150 nan 0.000 0.458 93 K N -0.666 119.725 120.400 -0.015 0.000 2.217 93 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 93 K C 1.589 178.181 176.600 -0.013 0.000 1.051 93 K CA 0.743 57.023 56.287 -0.013 0.000 0.952 93 K CB -0.287 32.208 32.500 -0.009 0.000 0.736 93 K HN 0.468 nan 8.250 nan 0.000 0.453 94 L N 0.314 121.529 121.223 -0.014 0.000 2.202 94 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 94 L C 0.521 177.379 176.870 -0.020 0.000 1.083 94 L CA 1.055 55.887 54.840 -0.013 0.000 0.790 94 L CB -0.005 42.048 42.059 -0.010 0.000 0.942 94 L HN 0.134 nan 8.230 nan 0.000 0.452 95 T N -3.161 111.376 114.554 -0.028 0.000 2.991 95 T HA 0.547 4.897 4.350 -0.000 0.000 0.303 95 T C 0.337 175.012 174.700 -0.042 0.000 1.015 95 T CA -0.242 61.835 62.100 -0.039 0.000 1.007 95 T CB 1.242 70.079 68.868 -0.052 0.000 1.034 95 T HN 0.152 nan 8.240 nan 0.000 0.446 96 G N 2.570 111.345 108.800 -0.043 0.000 3.003 96 G HA2 0.329 4.289 3.960 -0.000 0.000 0.266 96 G HA3 0.329 4.289 3.960 -0.000 0.000 0.266 96 G C 0.692 175.562 174.900 -0.049 0.000 0.755 96 G CA -0.558 44.517 45.100 -0.041 0.000 2.061 96 G HN 0.636 nan 8.290 nan 0.000 0.599 97 K N 0.331 120.701 120.400 -0.051 0.000 2.504 97 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 97 K C 0.726 177.299 176.600 -0.046 0.000 1.350 97 K CA -0.437 55.815 56.287 -0.058 0.000 0.953 97 K CB 0.094 32.547 32.500 -0.079 0.000 1.243 97 K HN 0.407 nan 8.250 nan 0.000 0.534 98 N N 1.621 120.298 118.700 -0.039 0.000 2.402 98 N HA -0.172 4.568 4.740 -0.000 0.000 0.292 98 N C -1.229 174.263 175.510 -0.031 0.000 1.488 98 N CA 0.663 53.695 53.050 -0.031 0.000 0.667 98 N CB -0.393 38.078 38.487 -0.026 0.000 0.954 98 N HN 0.052 nan 8.380 nan 0.000 0.478 99 V N 2.216 122.113 119.914 -0.028 0.000 3.078 99 V HA 0.909 5.029 4.120 -0.000 0.000 0.311 99 V C 0.880 176.962 176.094 -0.019 0.000 1.138 99 V CA 0.264 62.549 62.300 -0.026 0.000 1.007 99 V CB 1.747 33.550 31.823 -0.033 0.000 1.045 99 V HN 0.863 nan 8.190 nan 0.000 0.432 100 A N 3.556 126.367 122.820 -0.015 0.000 2.180 100 A HA 0.538 4.858 4.320 -0.000 0.000 0.287 100 A C 0.379 177.956 177.584 -0.012 0.000 1.417 100 A CA 0.939 52.968 52.037 -0.013 0.000 0.858 100 A CB -0.231 18.762 19.000 -0.011 0.000 1.208 100 A HN 1.774 nan 8.150 nan 0.000 0.522 101 L N -1.019 120.196 121.223 -0.013 0.000 2.345 101 L HA 0.066 4.406 4.340 -0.000 0.000 0.281 101 L C -0.582 176.275 176.870 -0.021 0.000 1.313 101 L CA -0.568 54.264 54.840 -0.013 0.000 0.624 101 L CB -0.558 41.495 42.059 -0.009 0.000 0.913 101 L HN 0.744 nan 8.230 nan 0.000 0.522 102 N N 0.073 118.756 118.700 -0.029 0.000 2.178 102 N HA 0.298 5.038 4.740 -0.000 0.000 0.217 102 N C -0.294 175.178 175.510 -0.064 0.000 1.342 102 N CA 0.320 53.343 53.050 -0.044 0.000 0.884 102 N CB 0.895 39.351 38.487 -0.051 0.000 1.105 102 N HN 0.094 nan 8.380 nan 0.000 0.444 103 V N -0.321 119.544 119.914 -0.081 0.000 3.120 103 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 103 V C -1.014 175.009 176.094 -0.118 0.000 1.238 103 V CA -0.729 61.513 62.300 -0.097 0.000 1.008 103 V CB 2.405 34.197 31.823 -0.052 0.000 1.064 103 V HN 0.556 nan 8.190 nan 0.000 0.434 104 Q N 1.361 121.078 119.800 -0.139 0.000 2.280 104 Q HA 0.348 4.688 4.340 -0.000 0.000 0.259 104 Q C -0.956 175.037 176.000 -0.013 0.000 0.964 104 Q CA -0.518 55.229 55.803 -0.095 0.000 0.844 104 Q CB 3.084 31.726 28.738 -0.160 0.000 1.334 104 Q HN 0.837 nan 8.270 nan 0.000 0.423 105 E N 1.361 121.564 120.200 0.006 0.000 2.408 105 E HA 0.217 4.567 4.350 -0.000 0.000 0.259 105 E C -0.910 175.722 176.600 0.053 0.000 1.110 105 E CA -0.194 56.220 56.400 0.024 0.000 0.929 105 E CB 0.885 30.592 29.700 0.010 0.000 0.971 105 E HN 0.277 nan 8.360 nan 0.000 0.438 106 V N 3.287 123.230 119.914 0.048 0.000 2.398 106 V HA 0.078 4.198 4.120 -0.000 0.000 0.286 106 V C -0.702 175.408 176.094 0.026 0.000 1.026 106 V CA -0.786 61.544 62.300 0.050 0.000 0.868 106 V CB 1.391 33.240 31.823 0.043 0.000 0.982 106 V HN 0.651 nan 8.190 nan 0.000 0.443 107 Q N 4.169 123.984 119.800 0.025 0.000 2.736 107 Q HA 0.256 4.596 4.340 -0.000 0.000 0.234 107 Q C 0.192 176.196 176.000 0.006 0.000 1.354 107 Q CA 0.447 56.258 55.803 0.013 0.000 0.891 107 Q CB -0.838 27.908 28.738 0.012 0.000 1.665 107 Q HN 0.761 nan 8.270 nan 0.000 0.563 108 N N 1.135 119.837 118.700 0.003 0.000 2.709 108 N HA -0.097 4.643 4.740 -0.000 0.000 0.271 108 N C -2.493 173.015 175.510 -0.004 0.000 1.552 108 N CA 0.045 53.093 53.050 -0.002 0.000 1.241 108 N CB 0.168 38.653 38.487 -0.003 0.000 0.840 108 N HN 0.271 nan 8.380 nan 0.000 0.480 109 P HA 0.088 nan 4.420 nan 0.000 0.263 109 P C -0.287 177.004 177.300 -0.015 0.000 1.386 109 P CA 0.472 63.565 63.100 -0.012 0.000 0.797 109 P CB -0.116 31.573 31.700 -0.019 0.000 1.381 110 N N -0.454 118.240 118.700 -0.011 0.000 2.234 110 N HA 0.229 4.969 4.740 -0.000 0.000 0.227 110 N C 0.801 176.308 175.510 -0.005 0.000 1.151 110 N CA 0.093 53.138 53.050 -0.009 0.000 0.865 110 N CB 0.291 38.775 38.487 -0.006 0.000 1.066 110 N HN 0.137 nan 8.380 nan 0.000 0.515 111 L N -1.471 119.748 121.223 -0.007 0.000 3.386 111 L HA 0.325 4.665 4.340 -0.000 0.000 0.307 111 L C 0.131 176.997 176.870 -0.006 0.000 1.235 111 L CA 0.037 54.874 54.840 -0.004 0.000 1.056 111 L CB 0.826 42.880 42.059 -0.008 0.000 1.453 111 L HN -0.078 nan 8.230 nan 0.000 0.615 112 S N 0.363 116.055 115.700 -0.012 0.000 2.528 112 S HA 0.521 4.991 4.470 -0.000 0.000 0.303 112 S C 1.171 175.754 174.600 -0.029 0.000 1.123 112 S CA 0.151 58.340 58.200 -0.018 0.000 1.138 112 S CB 1.331 64.520 63.200 -0.018 0.000 0.984 112 S HN 0.297 nan 8.310 nan 0.000 0.474 113 A N 7.202 130.001 122.820 -0.034 0.000 1.903 113 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 113 A C -0.629 176.901 177.584 -0.091 0.000 1.191 113 A CA 1.749 53.746 52.037 -0.067 0.000 0.638 113 A CB -1.829 17.114 19.000 -0.094 0.000 0.823 113 A HN 0.646 nan 8.150 nan 0.000 0.451 114 P HA -0.139 nan 4.420 nan 0.000 0.220 114 P C 1.174 178.443 177.300 -0.051 0.000 1.144 114 P CA 0.974 64.039 63.100 -0.058 0.000 0.800 114 P CB -0.043 31.648 31.700 -0.016 0.000 0.772 115 L N -2.153 119.043 121.223 -0.045 0.000 2.187 115 L HA -0.038 4.302 4.340 -0.000 0.000 0.197 115 L C 2.310 179.148 176.870 -0.054 0.000 1.090 115 L CA 0.573 55.388 54.840 -0.042 0.000 0.781 115 L CB -1.285 40.754 42.059 -0.033 0.000 0.956 115 L HN -0.259 nan 8.230 nan 0.000 0.463 116 V N 1.005 120.888 119.914 -0.051 0.000 2.311 116 V HA -0.408 3.712 4.120 -0.000 0.000 0.256 116 V C 2.754 178.808 176.094 -0.067 0.000 1.077 116 V CA 2.264 64.534 62.300 -0.050 0.000 1.067 116 V CB -1.187 30.613 31.823 -0.038 0.000 0.659 116 V HN 0.537 nan 8.190 nan 0.000 0.451 117 A N -1.238 121.526 122.820 -0.093 0.000 1.854 117 A HA -0.271 4.049 4.320 -0.000 0.000 0.214 117 A C 2.254 179.763 177.584 -0.125 0.000 1.192 117 A CA 1.847 53.809 52.037 -0.126 0.000 0.611 117 A CB -0.599 18.289 19.000 -0.187 0.000 0.832 117 A HN 0.575 nan 8.150 nan 0.000 0.442 118 Q N -0.802 118.936 119.800 -0.103 0.000 2.197 118 Q HA -0.285 4.055 4.340 -0.000 0.000 0.207 118 Q C 2.241 178.211 176.000 -0.050 0.000 0.984 118 Q CA 2.001 57.767 55.803 -0.062 0.000 0.869 118 Q CB -0.062 28.673 28.738 -0.006 0.000 0.906 118 Q HN 0.539 nan 8.270 nan 0.000 0.426 119 R N -0.196 120.264 120.500 -0.067 0.000 2.064 119 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 119 R C 2.034 178.275 176.300 -0.098 0.000 1.144 119 R CA 2.034 58.086 56.100 -0.081 0.000 0.932 119 R CB -0.994 29.261 30.300 -0.075 0.000 0.833 119 R HN 0.160 nan 8.270 nan 0.000 0.429 120 V N 1.547 121.411 119.914 -0.084 0.000 2.324 120 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 120 V C 2.443 178.488 176.094 -0.082 0.000 1.060 120 V CA 2.117 64.373 62.300 -0.074 0.000 1.042 120 V CB -1.249 30.544 31.823 -0.051 0.000 0.650 120 V HN 0.572 nan 8.190 nan 0.000 0.450 121 A N -0.613 122.151 122.820 -0.094 0.000 2.019 121 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 121 A C 2.199 179.734 177.584 -0.081 0.000 1.164 121 A CA 1.882 53.860 52.037 -0.098 0.000 0.644 121 A CB -0.370 18.544 19.000 -0.142 0.000 0.805 121 A HN 0.671 nan 8.150 nan 0.000 0.449 122 E N -0.488 119.661 120.200 -0.084 0.000 2.033 122 E HA -0.169 4.181 4.350 -0.000 0.000 0.189 122 E C 2.314 178.807 176.600 -0.179 0.000 0.979 122 E CA 1.059 57.405 56.400 -0.090 0.000 0.802 122 E CB -0.233 29.418 29.700 -0.081 0.000 0.763 122 E HN 0.712 nan 8.360 nan 0.000 0.449 123 Q N 0.732 120.366 119.800 -0.277 0.000 2.045 123 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 123 Q C 2.361 178.241 176.000 -0.200 0.000 0.991 123 Q CA 1.383 56.876 55.803 -0.516 0.000 0.851 123 Q CB -0.343 28.109 28.738 -0.477 0.000 0.911 123 Q HN 0.341 nan 8.270 nan 0.000 0.418 124 I N 0.889 121.424 120.570 -0.058 0.000 2.300 124 I HA -0.300 3.870 4.170 -0.000 0.000 0.252 124 I C 1.814 177.953 176.117 0.036 0.000 1.119 124 I CA 1.363 62.687 61.300 0.040 0.000 1.384 124 I CB -0.255 37.764 38.000 0.033 0.000 1.062 124 I HN 0.293 nan 8.210 nan 0.000 0.426 125 E N 0.220 120.407 120.200 -0.021 0.000 2.371 125 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 125 E C 1.320 177.924 176.600 0.007 0.000 1.012 125 E CA 0.218 56.601 56.400 -0.028 0.000 0.860 125 E CB 0.152 29.822 29.700 -0.051 0.000 0.811 125 E HN 0.422 nan 8.360 nan 0.000 0.502 126 R N 0.776 121.294 120.500 0.031 0.000 2.555 126 R HA 0.222 4.562 4.340 -0.000 0.000 0.272 126 R C -0.177 176.297 176.300 0.289 0.000 1.089 126 R CA -0.096 56.082 56.100 0.130 0.000 1.126 126 R CB 0.017 30.365 30.300 0.079 0.000 1.250 126 R HN 0.032 nan 8.270 nan 0.000 0.551 127 R N -0.519 120.098 120.500 0.195 0.000 3.722 127 R HA -0.218 4.122 4.340 -0.000 0.000 0.284 127 R C -0.325 176.125 176.300 0.249 0.000 1.165 127 R CA 0.571 56.785 56.100 0.190 0.000 0.779 127 R CB -1.862 28.516 30.300 0.129 0.000 1.179 127 R HN 0.126 nan 8.270 nan 0.000 0.491 128 F N 0.614 120.583 119.950 0.032 0.000 2.514 128 F HA 0.203 4.730 4.527 0.000 0.000 0.309 128 F C 1.537 177.357 175.800 0.033 0.000 1.279 128 F CA 0.163 58.179 58.000 0.028 0.000 1.304 128 F CB 0.228 39.241 39.000 0.021 0.000 1.223 128 F HN 0.119 nan 8.300 nan 0.000 0.563 129 A N 1.139 124.047 122.820 0.147 0.000 2.415 129 A HA 0.457 4.777 4.320 -0.000 0.000 0.309 129 A C 0.839 178.499 177.584 0.127 0.000 1.356 129 A CA -0.524 51.565 52.037 0.086 0.000 0.998 129 A CB -0.389 18.619 19.000 0.015 0.000 1.145 129 A HN 0.596 nan 8.150 nan 0.000 0.545 130 V N 3.845 123.827 119.914 0.114 0.000 2.215 130 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 130 V C 2.675 178.819 176.094 0.083 0.000 1.054 130 V CA 2.608 64.968 62.300 0.100 0.000 1.012 130 V CB -0.971 30.902 31.823 0.084 0.000 0.639 130 V HN 1.029 nan 8.190 nan 0.000 0.448 131 R N -0.590 119.952 120.500 0.070 0.000 2.133 131 R HA -0.213 4.127 4.340 -0.000 0.000 0.247 131 R C 2.555 178.894 176.300 0.065 0.000 1.151 131 R CA 1.932 58.071 56.100 0.066 0.000 0.971 131 R CB -0.205 30.128 30.300 0.055 0.000 0.866 131 R HN 0.468 nan 8.270 nan 0.000 0.447 132 R N -0.616 119.923 120.500 0.066 0.000 2.062 132 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 132 R C 2.345 178.693 176.300 0.081 0.000 1.128 132 R CA 1.000 57.139 56.100 0.065 0.000 0.960 132 R CB -0.343 29.990 30.300 0.055 0.000 0.855 132 R HN 0.246 nan 8.270 nan 0.000 0.432 133 A N 1.907 124.791 122.820 0.107 0.000 1.870 133 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 133 A C 2.169 179.791 177.584 0.064 0.000 1.224 133 A CA 1.815 53.918 52.037 0.109 0.000 0.650 133 A CB -0.876 18.193 19.000 0.115 0.000 0.836 133 A HN 0.214 nan 8.150 nan 0.000 0.454 134 I N -0.784 119.819 120.570 0.055 0.000 2.118 134 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 134 I C 2.595 178.738 176.117 0.042 0.000 1.070 134 I CA 2.156 63.479 61.300 0.039 0.000 1.327 134 I CB -0.407 37.618 38.000 0.043 0.000 1.034 134 I HN 0.370 nan 8.210 nan 0.000 0.405 135 K N 0.390 120.822 120.400 0.055 0.000 2.074 135 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 135 K C 2.205 178.832 176.600 0.046 0.000 1.048 135 K CA 1.807 58.126 56.287 0.054 0.000 0.926 135 K CB -0.051 32.482 32.500 0.055 0.000 0.713 135 K HN 0.366 nan 8.250 nan 0.000 0.444 136 Q N -0.516 119.312 119.800 0.048 0.000 1.941 136 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 136 Q C 2.140 178.160 176.000 0.032 0.000 0.982 136 Q CA 1.539 57.368 55.803 0.043 0.000 0.839 136 Q CB -0.268 28.503 28.738 0.055 0.000 0.904 136 Q HN 0.387 nan 8.270 nan 0.000 0.427 137 A N 0.487 123.323 122.820 0.027 0.000 1.894 137 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 137 A C 2.350 179.942 177.584 0.015 0.000 1.237 137 A CA 2.311 54.355 52.037 0.013 0.000 0.660 137 A CB -1.397 17.604 19.000 0.002 0.000 0.835 137 A HN 0.273 nan 8.150 nan 0.000 0.461 138 V N -0.261 119.664 119.914 0.019 0.000 2.278 138 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 138 V C 2.787 178.897 176.094 0.027 0.000 1.062 138 V CA 2.342 64.656 62.300 0.023 0.000 1.038 138 V CB -0.882 30.958 31.823 0.028 0.000 0.646 138 V HN 0.589 nan 8.190 nan 0.000 0.447 139 Q N -0.004 119.813 119.800 0.029 0.000 2.002 139 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 139 Q C 2.471 178.484 176.000 0.022 0.000 0.988 139 Q CA 1.961 57.781 55.803 0.028 0.000 0.843 139 Q CB -0.400 28.355 28.738 0.029 0.000 0.908 139 Q HN 0.654 nan 8.270 nan 0.000 0.420 140 R N -0.355 120.157 120.500 0.019 0.000 2.143 140 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 140 R C 2.435 178.742 176.300 0.011 0.000 1.126 140 R CA 2.101 58.209 56.100 0.013 0.000 0.927 140 R CB -1.158 29.147 30.300 0.008 0.000 0.860 140 R HN 0.107 nan 8.270 nan 0.000 0.433 141 V N 1.228 121.149 119.914 0.011 0.000 2.231 141 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 141 V C 2.342 178.446 176.094 0.017 0.000 1.054 141 V CA 2.197 64.504 62.300 0.012 0.000 1.015 141 V CB -0.514 31.320 31.823 0.017 0.000 0.638 141 V HN 0.300 nan 8.190 nan 0.000 0.444 142 M N -0.118 119.496 119.600 0.024 0.000 2.267 142 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 142 M C 1.938 178.250 176.300 0.020 0.000 1.063 142 M CA 1.807 57.125 55.300 0.029 0.000 1.090 142 M CB -0.669 31.953 32.600 0.037 0.000 1.392 142 M HN 0.493 nan 8.290 nan 0.000 0.422 143 E N -0.894 119.316 120.200 0.016 0.000 2.051 143 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 143 E C 0.550 177.154 176.600 0.007 0.000 0.979 143 E CA 1.000 57.407 56.400 0.013 0.000 0.803 143 E CB -0.009 29.699 29.700 0.013 0.000 0.761 143 E HN 0.531 nan 8.360 nan 0.000 0.451 144 S N 0.294 115.996 115.700 0.005 0.000 3.811 144 S HA 0.477 4.947 4.470 -0.000 0.000 0.205 144 S C 0.556 175.153 174.600 -0.005 0.000 1.445 144 S CA -0.144 58.055 58.200 -0.000 0.000 1.097 144 S CB -0.089 63.111 63.200 -0.001 0.000 1.350 144 S HN 0.555 nan 8.310 nan 0.000 0.471 145 G N 0.811 109.607 108.800 -0.006 0.000 2.508 145 G HA2 0.343 4.303 3.960 -0.000 0.000 0.220 145 G HA3 0.343 4.303 3.960 -0.000 0.000 0.220 145 G C -0.066 174.823 174.900 -0.019 0.000 1.287 145 G CA -0.305 44.785 45.100 -0.017 0.000 0.916 145 G HN 2.215 nan 8.290 nan 0.000 0.574 146 A N -1.828 120.967 122.820 -0.041 0.000 2.435 146 A HA 0.160 4.480 4.320 -0.000 0.000 0.686 146 A C 0.664 178.218 177.584 -0.051 0.000 0.138 146 A CA 1.729 53.735 52.037 -0.051 0.000 0.024 146 A CB -1.029 17.969 19.000 -0.002 0.000 3.974 146 A HN 1.736 nan 8.150 nan 0.000 0.548 147 K N 0.794 121.124 120.400 -0.116 0.000 2.374 147 K HA 0.402 4.722 4.320 -0.000 0.000 0.196 147 K C 0.886 177.599 176.600 0.189 0.000 1.023 147 K CA 0.792 57.052 56.287 -0.045 0.000 1.103 147 K CB 0.627 32.969 32.500 -0.264 0.000 0.848 147 K HN 1.853 nan 8.250 nan 0.000 0.528 148 G N 0.076 109.002 108.800 0.210 0.000 2.325 148 G HA2 0.546 4.506 3.960 -0.000 0.000 0.297 148 G HA3 0.546 4.506 3.960 -0.000 0.000 0.297 148 G C -1.939 173.084 174.900 0.204 0.000 1.448 148 G CA -0.276 44.971 45.100 0.246 0.000 0.838 148 G HN 0.130 nan 8.290 nan 0.000 0.579 149 A N -0.006 122.894 122.820 0.133 0.000 2.549 149 A HA 0.868 5.188 4.320 -0.000 0.000 0.297 149 A C -1.046 176.553 177.584 0.024 0.000 0.983 149 A CA 0.108 52.207 52.037 0.104 0.000 0.654 149 A CB 1.290 20.346 19.000 0.093 0.000 1.319 149 A HN 2.054 nan 8.150 nan 0.000 0.428 150 K N -0.023 120.371 120.400 -0.010 0.000 2.568 150 K HA 0.801 5.121 4.320 -0.000 0.000 0.273 150 K C -1.584 174.953 176.600 -0.106 0.000 0.951 150 K CA -0.887 55.318 56.287 -0.137 0.000 0.854 150 K CB 1.986 34.264 32.500 -0.371 0.000 1.424 150 K HN 0.845 nan 8.250 nan 0.000 0.427 151 V N 2.130 121.960 119.914 -0.140 0.000 2.864 151 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 151 V C -0.632 175.372 176.094 -0.151 0.000 1.073 151 V CA -0.885 61.365 62.300 -0.083 0.000 0.956 151 V CB 1.756 33.555 31.823 -0.039 0.000 1.023 151 V HN 0.741 nan 8.190 nan 0.000 0.435 152 I N 2.783 123.303 120.570 -0.084 0.000 2.529 152 I HA 0.424 4.594 4.170 -0.000 0.000 0.284 152 I C -0.865 175.258 176.117 0.009 0.000 1.088 152 I CA -0.529 60.723 61.300 -0.080 0.000 1.062 152 I CB 2.031 39.962 38.000 -0.115 0.000 1.218 152 I HN 0.278 nan 8.210 nan 0.000 0.442 153 V N 4.756 124.686 119.914 0.026 0.000 2.612 153 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 153 V C 0.786 176.923 176.094 0.072 0.000 1.046 153 V CA -0.205 62.127 62.300 0.052 0.000 0.946 153 V CB 1.874 33.727 31.823 0.050 0.000 1.003 153 V HN 0.937 nan 8.190 nan 0.000 0.459 154 S N 3.581 119.334 115.700 0.087 0.000 2.184 154 S HA 0.461 4.931 4.470 -0.000 0.000 0.159 154 S C 0.504 175.148 174.600 0.073 0.000 1.364 154 S CA 0.353 58.606 58.200 0.089 0.000 2.236 154 S CB -0.096 63.167 63.200 0.105 0.000 0.365 154 S HN 1.232 nan 8.310 nan 0.000 0.359 155 G N -2.224 106.617 108.800 0.068 0.000 2.619 155 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 155 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 155 G C -0.515 174.401 174.900 0.027 0.000 1.334 155 G CA -0.948 44.177 45.100 0.041 0.000 0.934 155 G HN 0.549 nan 8.290 nan 0.000 0.476 156 R N -0.897 119.582 120.500 -0.035 0.000 3.437 156 R HA -0.132 4.208 4.340 -0.000 0.000 0.471 156 R C 0.278 176.453 176.300 -0.208 0.000 0.961 156 R CA 0.024 56.030 56.100 -0.157 0.000 1.099 156 R CB -1.811 28.422 30.300 -0.110 0.000 1.847 156 R HN 0.604 nan 8.270 nan 0.000 0.491 157 I N 1.589 122.120 120.570 -0.065 0.000 2.828 157 I HA -0.124 4.046 4.170 -0.000 0.000 0.292 157 I C 1.632 177.709 176.117 -0.066 0.000 1.206 157 I CA 2.088 63.379 61.300 -0.015 0.000 1.420 157 I CB 0.199 38.209 38.000 0.017 0.000 1.368 157 I HN 0.576 nan 8.210 nan 0.000 0.556 158 G N 4.502 113.291 108.800 -0.019 0.000 2.148 158 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 158 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 158 G C 0.988 175.802 174.900 -0.144 0.000 0.981 158 G CA 0.236 45.324 45.100 -0.020 0.000 0.670 158 G HN 1.577 nan 8.290 nan 0.000 0.528 159 G N -1.117 107.360 108.800 -0.539 0.000 2.199 159 G HA2 0.169 4.129 3.960 -0.000 0.000 0.254 159 G HA3 0.169 4.129 3.960 -0.000 0.000 0.254 159 G C 1.063 175.676 174.900 -0.478 0.000 0.982 159 G CA 1.146 45.722 45.100 -0.873 0.000 0.632 159 G HN 2.356 nan 8.290 nan 0.000 0.529 160 A N 0.511 123.154 122.820 -0.295 0.000 2.580 160 A HA 0.394 4.714 4.320 -0.000 0.000 0.244 160 A C 1.112 178.594 177.584 -0.169 0.000 1.045 160 A CA 1.579 53.516 52.037 -0.167 0.000 0.761 160 A CB 0.038 18.971 19.000 -0.110 0.000 0.962 160 A HN 0.751 nan 8.150 nan 0.000 0.512 161 E N 1.009 121.145 120.200 -0.106 0.000 2.515 161 E HA -0.116 4.234 4.350 -0.000 0.000 0.201 161 E C 0.418 176.987 176.600 -0.051 0.000 1.071 161 E CA 0.416 56.773 56.400 -0.073 0.000 0.880 161 E CB 0.146 29.823 29.700 -0.039 0.000 0.828 161 E HN 0.628 nan 8.360 nan 0.000 0.540 162 Q N 0.819 120.587 119.800 -0.054 0.000 2.381 162 Q HA 0.331 4.671 4.340 -0.000 0.000 0.263 162 Q C -1.278 174.704 176.000 -0.031 0.000 1.030 162 Q CA -0.454 55.330 55.803 -0.032 0.000 0.772 162 Q CB 1.418 30.142 28.738 -0.024 0.000 1.232 162 Q HN 0.213 nan 8.270 nan 0.000 0.476 163 A N 4.795 127.604 122.820 -0.017 0.000 2.531 163 A HA 0.284 4.604 4.320 -0.000 0.000 0.236 163 A C 0.109 177.697 177.584 0.008 0.000 1.062 163 A CA 0.427 52.462 52.037 -0.003 0.000 0.760 163 A CB 0.358 19.367 19.000 0.015 0.000 0.995 163 A HN 0.874 nan 8.150 nan 0.000 0.501 164 R N 0.282 120.792 120.500 0.018 0.000 3.416 164 R HA 0.811 5.151 4.340 -0.000 0.000 0.236 164 R C -1.235 175.096 176.300 0.053 0.000 1.576 164 R CA -0.778 55.340 56.100 0.030 0.000 1.011 164 R CB 1.063 31.377 30.300 0.023 0.000 1.670 164 R HN 0.549 nan 8.270 nan 0.000 0.519 165 T N 1.280 115.876 114.554 0.070 0.000 4.111 165 T HA 0.114 4.464 4.350 -0.000 0.000 0.346 165 T C -1.675 173.106 174.700 0.136 0.000 0.893 165 T CA -0.600 61.560 62.100 0.100 0.000 1.011 165 T CB 1.596 70.534 68.868 0.118 0.000 1.094 165 T HN 0.289 nan 8.240 nan 0.000 0.467 166 E N 1.509 121.781 120.200 0.121 0.000 2.283 166 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 166 E C -0.388 176.323 176.600 0.184 0.000 1.027 166 E CA -0.331 56.156 56.400 0.146 0.000 0.843 166 E CB 0.766 30.526 29.700 0.100 0.000 1.062 166 E HN 0.554 nan 8.360 nan 0.000 0.401 167 W N 3.083 124.385 121.300 0.004 0.000 2.727 167 W HA 0.546 5.206 4.660 -0.000 0.000 0.623 167 W C -0.117 176.400 176.519 -0.003 0.000 2.049 167 W CA 1.119 58.461 57.345 -0.006 0.000 1.011 167 W CB -0.289 29.162 29.460 -0.015 0.000 3.084 167 W HN 0.599 nan 8.180 nan 0.000 0.663 168 A N 0.149 123.219 122.820 0.417 0.000 2.432 168 A HA 0.376 4.696 4.320 -0.000 0.000 0.685 168 A C -0.665 176.957 177.584 0.062 0.000 0.141 168 A CA -0.092 52.077 52.037 0.220 0.000 0.039 168 A CB -1.785 17.278 19.000 0.105 0.000 3.967 168 A HN 1.719 nan 8.150 nan 0.000 0.547 169 A N 3.130 126.045 122.820 0.158 0.000 2.555 169 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 169 A C -0.730 176.923 177.584 0.114 0.000 1.060 169 A CA -0.011 52.060 52.037 0.057 0.000 0.710 169 A CB 1.149 20.122 19.000 -0.045 0.000 1.282 169 A HN 1.390 nan 8.150 nan 0.000 0.399 170 Q N 0.422 120.266 119.800 0.074 0.000 2.423 170 Q HA 0.666 5.006 4.340 -0.000 0.000 0.278 170 Q C 0.258 176.310 176.000 0.087 0.000 1.097 170 Q CA -0.352 55.499 55.803 0.081 0.000 0.809 170 Q CB 2.235 31.013 28.738 0.067 0.000 1.391 170 Q HN 2.377 nan 8.270 nan 0.000 0.428 171 G N 1.493 110.347 108.800 0.089 0.000 3.044 171 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.648 171 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.648 171 G C -0.595 174.381 174.900 0.128 0.000 1.620 171 G CA -0.592 44.575 45.100 0.111 0.000 1.109 171 G HN 0.586 nan 8.290 nan 0.000 0.587 172 R N -1.030 119.558 120.500 0.146 0.000 2.644 172 R HA 0.220 4.560 4.340 -0.000 0.000 0.265 172 R C 0.328 176.630 176.300 0.002 0.000 0.985 172 R CA 0.895 57.039 56.100 0.073 0.000 1.097 172 R CB 0.226 30.579 30.300 0.088 0.000 0.931 172 R HN 0.728 nan 8.270 nan 0.000 0.419 173 V N 2.786 122.594 119.914 -0.176 0.000 3.535 173 V HA 0.075 4.195 4.120 -0.000 0.000 0.439 173 V C -2.157 173.793 176.094 -0.241 0.000 1.462 173 V CA -1.047 61.122 62.300 -0.218 0.000 1.966 173 V CB 1.053 32.843 31.823 -0.055 0.000 1.026 173 V HN 0.800 nan 8.190 nan 0.000 0.579 174 P HA 0.130 nan 4.420 nan 0.000 0.258 174 P C 0.934 178.193 177.300 -0.068 0.000 1.214 174 P CA 0.374 63.352 63.100 -0.203 0.000 0.872 174 P CB 1.016 32.573 31.700 -0.238 0.000 0.890 175 L N 2.313 123.563 121.223 0.046 0.000 2.240 175 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 175 L C 1.930 178.967 176.870 0.277 0.000 1.106 175 L CA 1.035 55.979 54.840 0.174 0.000 0.793 175 L CB -0.719 41.453 42.059 0.188 0.000 0.927 175 L HN 0.395 nan 8.230 nan 0.000 0.446 176 H N -1.054 118.034 119.070 0.029 0.000 2.535 176 H HA 0.038 4.594 4.556 -0.000 0.000 0.273 176 H C 0.537 175.949 175.328 0.140 0.000 0.983 176 H CA 0.097 56.181 56.048 0.060 0.000 1.238 176 H CB -0.171 29.593 29.762 0.004 0.000 1.412 176 H HN 0.030 nan 8.280 nan 0.000 0.562 177 T N 2.516 117.190 114.554 0.200 0.000 2.738 177 T HA 0.083 4.433 4.350 -0.000 0.000 0.294 177 T C 0.120 174.899 174.700 0.131 0.000 0.914 177 T CA -0.454 61.720 62.100 0.124 0.000 1.052 177 T CB 0.088 68.976 68.868 0.034 0.000 0.897 177 T HN 0.026 nan 8.240 nan 0.000 0.522 178 L N 6.512 127.798 121.223 0.105 0.000 2.448 178 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 178 L C 1.306 178.140 176.870 -0.059 0.000 1.201 178 L CA 0.660 55.462 54.840 -0.065 0.000 1.036 178 L CB -1.107 40.838 42.059 -0.189 0.000 1.325 178 L HN 0.838 nan 8.230 nan 0.000 0.441 179 R N 2.568 123.058 120.500 -0.018 0.000 2.087 179 R HA -0.046 4.294 4.340 -0.000 0.000 0.037 179 R C 1.062 177.420 176.300 0.098 0.000 0.654 179 R CA 0.588 56.699 56.100 0.019 0.000 2.197 179 R CB -1.274 29.047 30.300 0.035 0.000 0.826 179 R HN 0.340 nan 8.270 nan 0.000 0.561 180 A N 2.370 125.267 122.820 0.130 0.000 2.159 180 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 180 A C 1.037 178.832 177.584 0.352 0.000 1.163 180 A CA 1.852 54.044 52.037 0.258 0.000 0.664 180 A CB -0.882 18.152 19.000 0.058 0.000 0.803 180 A HN 0.750 nan 8.150 nan 0.000 0.470 181 N N -1.355 117.454 118.700 0.181 0.000 2.667 181 N HA -0.165 4.575 4.740 -0.000 0.000 0.263 181 N C -0.752 174.875 175.510 0.195 0.000 1.038 181 N CA 0.943 54.075 53.050 0.136 0.000 0.749 181 N CB -1.825 36.722 38.487 0.100 0.000 0.892 181 N HN 0.552 nan 8.380 nan 0.000 0.546 182 I N 0.776 121.458 120.570 0.186 0.000 2.306 182 I HA 0.148 4.318 4.170 -0.000 0.000 0.288 182 I C 0.580 176.775 176.117 0.130 0.000 1.036 182 I CA -0.909 60.516 61.300 0.209 0.000 1.221 182 I CB 0.829 38.963 38.000 0.223 0.000 1.385 182 I HN 0.208 nan 8.210 nan 0.000 0.472 183 D N 5.898 126.361 120.400 0.105 0.000 2.414 183 D HA 0.033 4.673 4.640 -0.000 0.000 0.242 183 D C -1.077 175.255 176.300 0.053 0.000 1.129 183 D CA 0.503 54.544 54.000 0.067 0.000 0.885 183 D CB 0.701 41.522 40.800 0.035 0.000 1.198 183 D HN 0.366 nan 8.370 nan 0.000 0.437 184 Y N 1.337 121.564 120.300 -0.122 0.000 2.524 184 Y HA 0.617 5.167 4.550 -0.000 0.000 0.344 184 Y C -0.431 175.383 175.900 -0.143 0.000 1.012 184 Y CA -0.594 57.341 58.100 -0.274 0.000 1.068 184 Y CB 2.120 40.349 38.460 -0.384 0.000 1.249 184 Y HN 0.385 nan 8.280 nan 0.000 0.468 185 G N 4.559 112.821 108.800 -0.897 0.000 2.734 185 G HA2 0.415 4.375 3.960 -0.000 0.000 0.293 185 G HA3 0.415 4.375 3.960 -0.000 0.000 0.293 185 G C -2.598 171.948 174.900 -0.590 0.000 1.422 185 G CA -0.621 44.165 45.100 -0.523 0.000 1.177 185 G HN 0.600 nan 8.290 nan 0.000 0.565 186 F N 2.782 122.460 119.950 -0.454 0.000 2.480 186 F HA 0.839 5.366 4.527 -0.000 0.000 0.329 186 F C -0.104 175.631 175.800 -0.109 0.000 1.091 186 F CA -1.012 56.828 58.000 -0.266 0.000 0.972 186 F CB 2.190 41.141 39.000 -0.081 0.000 1.150 186 F HN 0.725 nan 8.300 nan 0.000 0.467 187 A N 7.063 129.157 122.820 -1.209 0.000 2.381 187 A HA 0.570 4.890 4.320 -0.000 0.000 0.299 187 A C -1.363 175.530 177.584 -1.151 0.000 1.049 187 A CA -0.710 50.789 52.037 -0.896 0.000 0.715 187 A CB 1.077 19.826 19.000 -0.417 0.000 1.222 187 A HN 0.869 nan 8.150 nan 0.000 0.428 188 L N 1.253 122.031 121.223 -0.741 0.000 2.506 188 L HA 0.703 5.043 4.340 -0.000 0.000 0.199 188 L C 0.633 177.366 176.870 -0.228 0.000 1.178 188 L CA 0.957 55.587 54.840 -0.349 0.000 0.868 188 L CB 1.290 43.294 42.059 -0.091 0.000 1.451 188 L HN 1.314 nan 8.230 nan 0.000 0.526 189 A N 1.188 123.944 122.820 -0.107 0.000 2.642 189 A HA 0.339 4.659 4.320 -0.000 0.000 0.261 189 A C -0.195 177.354 177.584 -0.059 0.000 1.335 189 A CA -0.607 51.379 52.037 -0.085 0.000 1.073 189 A CB -0.019 18.942 19.000 -0.065 0.000 1.369 189 A HN 0.673 nan 8.150 nan 0.000 0.706 190 R N 0.370 120.826 120.500 -0.073 0.000 2.862 190 R HA 0.515 4.855 4.340 -0.000 0.000 0.267 190 R C 0.294 176.517 176.300 -0.128 0.000 0.995 190 R CA 1.667 57.720 56.100 -0.079 0.000 1.140 190 R CB 0.252 30.505 30.300 -0.078 0.000 1.031 190 R HN 0.572 nan 8.270 nan 0.000 0.459 191 T N -0.894 113.546 114.554 -0.189 0.000 2.775 191 T HA 0.096 4.446 4.350 -0.000 0.000 0.320 191 T C 0.628 175.101 174.700 -0.378 0.000 1.597 191 T CA -0.373 61.501 62.100 -0.377 0.000 1.022 191 T CB 1.467 69.898 68.868 -0.728 0.000 1.485 191 T HN 0.689 nan 8.240 nan 0.000 0.494 192 T N 0.538 114.837 114.554 -0.424 0.000 2.720 192 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 192 T C 1.795 176.410 174.700 -0.141 0.000 1.037 192 T CA 2.063 64.030 62.100 -0.222 0.000 1.144 192 T CB -0.587 68.201 68.868 -0.133 0.000 0.864 192 T HN 0.783 nan 8.240 nan 0.000 0.444 193 Y N 1.652 121.961 120.300 0.016 0.000 2.517 193 Y HA 0.564 5.114 4.550 -0.000 0.000 0.281 193 Y C 1.083 176.994 175.900 0.017 0.000 1.125 193 Y CA -0.812 57.297 58.100 0.016 0.000 1.283 193 Y CB -0.499 37.972 38.460 0.018 0.000 1.042 193 Y HN 0.454 nan 8.280 nan 0.000 0.547 194 G N -0.471 108.385 108.800 0.093 0.000 2.369 194 G HA2 0.227 4.187 3.960 -0.000 0.000 0.293 194 G HA3 0.227 4.187 3.960 -0.000 0.000 0.293 194 G C -1.697 173.263 174.900 0.100 0.000 1.301 194 G CA -0.649 44.529 45.100 0.130 0.000 0.913 194 G HN 0.128 nan 8.290 nan 0.000 0.540 195 V N 1.054 121.029 119.914 0.101 0.000 2.775 195 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 195 V C 0.457 176.630 176.094 0.132 0.000 1.062 195 V CA -0.278 62.076 62.300 0.090 0.000 1.063 195 V CB 1.142 33.016 31.823 0.085 0.000 0.994 195 V HN 0.653 nan 8.190 nan 0.000 0.483 196 L N 2.396 123.685 121.223 0.110 0.000 2.327 196 L HA 0.819 5.159 4.340 -0.000 0.000 0.258 196 L C 0.173 177.106 176.870 0.105 0.000 1.024 196 L CA -0.210 54.701 54.840 0.119 0.000 0.825 196 L CB 2.107 44.236 42.059 0.118 0.000 1.386 196 L HN 0.795 nan 8.230 nan 0.000 0.417 197 G N 0.499 109.378 108.800 0.131 0.000 2.666 197 G HA2 0.609 4.569 3.960 -0.000 0.000 0.303 197 G HA3 0.609 4.569 3.960 -0.000 0.000 0.303 197 G C -1.419 173.553 174.900 0.120 0.000 1.412 197 G CA -0.244 44.977 45.100 0.202 0.000 0.979 197 G HN 0.211 nan 8.290 nan 0.000 0.507 198 V N 2.025 121.903 119.914 -0.060 0.000 2.495 198 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 198 V C -0.173 175.899 176.094 -0.037 0.000 1.031 198 V CA -0.847 61.416 62.300 -0.061 0.000 0.871 198 V CB 1.710 33.452 31.823 -0.136 0.000 0.988 198 V HN 0.700 nan 8.190 nan 0.000 0.432 199 K N 2.779 123.204 120.400 0.041 0.000 2.378 199 K HA 0.864 5.184 4.320 -0.000 0.000 0.252 199 K C -0.830 175.762 176.600 -0.013 0.000 0.931 199 K CA -0.538 55.755 56.287 0.009 0.000 0.794 199 K CB 2.656 35.280 32.500 0.208 0.000 1.181 199 K HN 0.819 nan 8.250 nan 0.000 0.425 200 A N 2.547 125.259 122.820 -0.181 0.000 2.371 200 A HA 0.703 5.023 4.320 -0.000 0.000 0.311 200 A C -1.739 175.813 177.584 -0.053 0.000 1.068 200 A CA -0.594 51.419 52.037 -0.040 0.000 0.744 200 A CB 0.640 19.581 19.000 -0.099 0.000 1.239 200 A HN 0.596 nan 8.150 nan 0.000 0.435 201 Y N 1.069 121.323 120.300 -0.076 0.000 2.391 201 Y HA 0.648 5.198 4.550 -0.000 0.000 0.341 201 Y C -0.176 175.740 175.900 0.028 0.000 0.965 201 Y CA -1.008 57.097 58.100 0.007 0.000 1.067 201 Y CB 1.885 40.354 38.460 0.014 0.000 1.199 201 Y HN 0.520 nan 8.280 nan 0.000 0.450 202 I N 4.256 124.940 120.570 0.191 0.000 2.478 202 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 202 I C -1.273 174.987 176.117 0.238 0.000 1.042 202 I CA -0.820 60.580 61.300 0.166 0.000 1.067 202 I CB 1.747 39.797 38.000 0.084 0.000 1.233 202 I HN 0.369 nan 8.210 nan 0.000 0.431 203 F N 8.801 128.791 119.950 0.067 0.000 2.408 203 F HA 0.800 5.327 4.527 -0.000 0.000 0.344 203 F C -0.973 174.852 175.800 0.041 0.000 1.112 203 F CA -1.136 56.900 58.000 0.060 0.000 1.096 203 F CB 1.082 40.119 39.000 0.062 0.000 1.129 203 F HN 0.287 nan 8.300 nan 0.000 0.486 204 L N 3.654 124.611 121.223 -0.444 0.000 2.506 204 L HA 0.914 5.254 4.340 -0.000 0.000 0.257 204 L C 0.016 176.604 176.870 -0.471 0.000 0.964 204 L CA -0.547 53.999 54.840 -0.490 0.000 0.836 204 L CB 1.084 43.037 42.059 -0.176 0.000 1.384 204 L HN 1.019 nan 8.230 nan 0.000 0.410 205 G N 0.381 108.944 108.800 -0.395 0.000 2.581 205 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.289 205 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.289 205 G C 0.022 174.834 174.900 -0.146 0.000 1.303 205 G CA 1.264 46.237 45.100 -0.211 0.000 0.931 205 G HN 1.308 nan 8.290 nan 0.000 0.555 206 E N -4.016 116.186 120.200 0.004 0.000 2.471 206 E HA 0.096 4.446 4.350 -0.000 0.000 0.291 206 E C 1.156 177.802 176.600 0.078 0.000 1.087 206 E CA 0.079 56.549 56.400 0.116 0.000 2.193 206 E CB -0.598 29.215 29.700 0.189 0.000 2.152 206 E HN 0.843 nan 8.360 nan 0.000 1.166 207 V N 0.000 119.952 119.914 0.064 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.327 62.300 0.044 0.000 1.235 207 V CB 0.000 31.844 31.823 0.035 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556