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 1hnw_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 0.000 174.882 174.900 -0.029 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 N N 1.079 119.756 118.700 -0.038 0.000 3.506 3 N HA 0.544 5.284 4.740 -0.000 0.000 0.331 3 N C -0.695 174.765 175.510 -0.083 0.000 1.631 3 N CA -0.741 52.276 53.050 -0.056 0.000 0.786 3 N CB 0.550 39.010 38.487 -0.045 0.000 2.023 3 N HN 1.017 nan 8.380 nan 0.000 0.621 4 K N -0.354 119.976 120.400 -0.118 0.000 7.219 4 K HA -0.198 4.122 4.320 -0.000 0.000 0.683 4 K C -0.580 175.912 176.600 -0.180 0.000 2.548 4 K CA 0.356 56.536 56.287 -0.179 0.000 1.868 4 K CB -1.623 30.779 32.500 -0.163 0.000 1.932 4 K HN 0.525 nan 8.250 nan 0.000 0.297 5 I N -0.807 119.619 120.570 -0.239 0.000 2.720 5 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 5 I C 0.995 177.030 176.117 -0.138 0.000 1.090 5 I CA -0.539 60.656 61.300 -0.175 0.000 1.384 5 I CB 0.272 38.169 38.000 -0.172 0.000 1.420 5 I HN 0.607 nan 8.210 nan 0.000 0.575 6 H N 6.733 125.660 119.070 -0.238 0.000 3.286 6 H HA 0.053 4.609 4.556 -0.000 0.000 0.245 6 H C -1.454 173.732 175.328 -0.237 0.000 0.932 6 H CA -0.996 54.832 56.048 -0.366 0.000 1.407 6 H CB 0.530 30.102 29.762 -0.317 0.000 1.540 6 H HN 0.506 nan 8.280 nan 0.000 0.516 7 P HA -0.291 nan 4.420 nan 0.000 0.219 7 P C 1.166 178.579 177.300 0.188 0.000 1.149 7 P CA 1.431 64.610 63.100 0.131 0.000 0.835 7 P CB 0.303 32.063 31.700 0.101 0.000 0.778 8 I N -0.294 120.431 120.570 0.258 0.000 2.188 8 I HA -0.073 4.097 4.170 -0.000 0.000 0.237 8 I C 2.840 178.876 176.117 -0.134 0.000 1.073 8 I CA 1.543 62.868 61.300 0.041 0.000 1.359 8 I CB -1.422 36.567 38.000 -0.019 0.000 1.083 8 I HN -0.034 nan 8.210 nan 0.000 0.412 9 G N 0.757 109.400 108.800 -0.261 0.000 2.475 9 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 9 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 9 G C 1.597 176.441 174.900 -0.094 0.000 1.125 9 G CA 0.678 45.626 45.100 -0.254 0.000 0.755 9 G HN 0.306 nan 8.290 nan 0.000 0.565 10 F N 1.280 121.142 119.950 -0.146 0.000 2.163 10 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 10 F C 2.609 178.350 175.800 -0.099 0.000 1.094 10 F CA 0.979 58.916 58.000 -0.105 0.000 1.290 10 F CB -0.072 38.881 39.000 -0.079 0.000 1.017 10 F HN 0.031 nan 8.300 nan 0.000 0.483 11 R N -0.091 120.268 120.500 -0.236 0.000 2.246 11 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 11 R C 2.158 178.294 176.300 -0.274 0.000 0.984 11 R CA 0.320 56.231 56.100 -0.315 0.000 1.015 11 R CB -0.358 29.857 30.300 -0.142 0.000 0.930 11 R HN 0.310 nan 8.270 nan 0.000 0.475 12 L N 0.065 121.088 121.223 -0.334 0.000 2.256 12 L HA -0.315 4.025 4.340 -0.000 0.000 0.218 12 L C 2.219 178.895 176.870 -0.323 0.000 1.089 12 L CA 1.553 56.079 54.840 -0.524 0.000 0.777 12 L CB -0.681 40.872 42.059 -0.843 0.000 0.890 12 L HN 0.439 nan 8.230 nan 0.000 0.439 13 G N -0.378 108.320 108.800 -0.171 0.000 2.434 13 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 13 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 13 G C 0.971 175.879 174.900 0.014 0.000 1.202 13 G CA 0.621 45.715 45.100 -0.009 0.000 0.788 13 G HN 0.110 nan 8.290 nan 0.000 0.539 14 I N -0.253 120.281 120.570 -0.060 0.000 4.030 14 I HA 0.210 4.380 4.170 -0.000 0.000 0.248 14 I C 1.423 177.518 176.117 -0.037 0.000 1.284 14 I CA 0.247 61.530 61.300 -0.029 0.000 1.223 14 I CB -0.624 37.352 38.000 -0.041 0.000 1.446 14 I HN 0.284 nan 8.210 nan 0.000 0.519 15 T N 0.936 115.480 114.554 -0.017 0.000 2.482 15 T HA -0.214 4.136 4.350 -0.000 0.000 0.433 15 T C 0.230 174.919 174.700 -0.018 0.000 0.779 15 T CA 0.683 62.779 62.100 -0.007 0.000 3.909 15 T CB -1.048 67.826 68.868 0.010 0.000 0.597 15 T HN 0.768 nan 8.240 nan 0.000 0.210 16 R N 0.236 120.724 120.500 -0.020 0.000 4.376 16 R HA 0.108 4.448 4.340 -0.000 0.000 0.306 16 R C -1.599 174.674 176.300 -0.044 0.000 0.780 16 R CA -0.220 55.855 56.100 -0.042 0.000 1.194 16 R CB -0.040 30.210 30.300 -0.083 0.000 1.411 16 R HN 0.421 nan 8.270 nan 0.000 0.525 17 D N 2.522 122.946 120.400 0.041 0.000 2.411 17 D HA 0.208 4.848 4.640 -0.000 0.000 0.251 17 D C 0.600 176.992 176.300 0.154 0.000 1.201 17 D CA -0.127 53.990 54.000 0.196 0.000 0.996 17 D CB 0.544 41.465 40.800 0.202 0.000 1.101 17 D HN 0.244 nan 8.370 nan 0.000 0.504 18 W N 0.068 121.347 121.300 -0.035 0.000 1.722 18 W HA 0.003 4.663 4.660 0.000 0.000 0.351 18 W C 1.230 177.738 176.519 -0.019 0.000 1.496 18 W CA -0.098 57.220 57.345 -0.044 0.000 1.625 18 W CB 0.370 29.785 29.460 -0.074 0.000 1.398 18 W HN 0.405 nan 8.180 nan 0.000 0.727 19 E N -0.097 120.234 120.200 0.218 0.000 2.812 19 E HA 0.143 4.493 4.350 -0.000 0.000 0.211 19 E C -1.094 175.620 176.600 0.190 0.000 0.986 19 E CA 0.163 56.654 56.400 0.151 0.000 1.119 19 E CB 0.428 30.180 29.700 0.087 0.000 1.046 19 E HN 0.163 nan 8.360 nan 0.000 0.474 20 S N 0.543 116.367 115.700 0.207 0.000 2.388 20 S HA 0.154 4.624 4.470 -0.000 0.000 0.279 20 S C -1.176 173.387 174.600 -0.062 0.000 0.987 20 S CA -0.819 57.493 58.200 0.186 0.000 0.993 20 S CB 0.520 63.850 63.200 0.218 0.000 1.207 20 S HN 0.235 nan 8.310 nan 0.000 0.425 21 R N 2.941 123.460 120.500 0.031 0.000 2.505 21 R HA 0.440 4.780 4.340 -0.000 0.000 0.284 21 R C -0.950 175.373 176.300 0.037 0.000 1.324 21 R CA -0.688 55.349 56.100 -0.106 0.000 1.432 21 R CB 0.343 30.627 30.300 -0.027 0.000 1.107 21 R HN 0.633 nan 8.270 nan 0.000 0.587 22 W N 1.744 123.021 121.300 -0.038 0.000 3.097 22 W HA 0.339 4.999 4.660 -0.000 0.000 0.335 22 W C -1.751 174.776 176.519 0.014 0.000 1.114 22 W CA -1.781 55.560 57.345 -0.006 0.000 1.231 22 W CB 0.221 29.667 29.460 -0.024 0.000 1.388 22 W HN 0.236 nan 8.180 nan 0.000 0.485 23 Y N 2.835 123.267 120.300 0.221 0.000 2.301 23 Y HA 0.560 5.110 4.550 -0.000 0.000 0.328 23 Y C -0.011 176.079 175.900 0.316 0.000 1.242 23 Y CA 0.762 58.962 58.100 0.165 0.000 1.323 23 Y CB 1.144 39.655 38.460 0.086 0.000 1.266 23 Y HN 0.702 nan 8.280 nan 0.000 0.527 24 A N 2.441 125.256 122.820 -0.008 0.000 2.588 24 A HA 0.865 5.185 4.320 -0.000 0.000 0.309 24 A C -0.905 176.709 177.584 0.050 0.000 1.173 24 A CA -0.321 51.880 52.037 0.273 0.000 0.631 24 A CB 0.904 20.165 19.000 0.435 0.000 1.364 24 A HN 1.342 nan 8.150 nan 0.000 0.526 25 G N -0.859 108.075 108.800 0.222 0.000 2.655 25 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 25 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 25 G C 0.072 175.053 174.900 0.135 0.000 1.485 25 G CA 0.383 45.561 45.100 0.129 0.000 0.869 25 G HN 1.187 nan 8.290 nan 0.000 0.540 26 K N 0.842 121.278 120.400 0.060 0.000 2.405 26 K HA -0.377 3.943 4.320 -0.000 0.000 0.220 26 K C 1.723 178.370 176.600 0.078 0.000 0.714 26 K CA 2.343 58.657 56.287 0.045 0.000 1.146 26 K CB -1.133 31.389 32.500 0.036 0.000 0.945 26 K HN 0.622 nan 8.250 nan 0.000 0.655 27 K N 1.761 122.222 120.400 0.101 0.000 2.362 27 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 27 K C 2.449 179.176 176.600 0.213 0.000 1.046 27 K CA 1.276 57.642 56.287 0.132 0.000 0.952 27 K CB 0.014 32.587 32.500 0.121 0.000 0.753 27 K HN 0.407 nan 8.250 nan 0.000 0.466 28 Q N -0.675 119.248 119.800 0.204 0.000 2.363 28 Q HA -0.008 4.332 4.340 -0.000 0.000 0.192 28 Q C 1.373 177.519 176.000 0.243 0.000 0.994 28 Q CA 0.203 56.150 55.803 0.239 0.000 0.848 28 Q CB -0.440 28.417 28.738 0.198 0.000 0.987 28 Q HN 0.126 nan 8.270 nan 0.000 0.559 29 Y N 2.413 122.801 120.300 0.147 0.000 2.466 29 Y HA -0.443 4.107 4.550 -0.000 0.000 0.248 29 Y C 2.462 178.455 175.900 0.156 0.000 1.383 29 Y CA 2.963 61.183 58.100 0.199 0.000 1.000 29 Y CB -0.173 38.337 38.460 0.083 0.000 0.797 29 Y HN 0.211 nan 8.280 nan 0.000 0.538 30 R N -1.425 119.223 120.500 0.247 0.000 2.148 30 R HA -0.138 4.202 4.340 -0.000 0.000 0.227 30 R C 1.725 178.010 176.300 -0.026 0.000 1.103 30 R CA 1.787 57.934 56.100 0.078 0.000 0.983 30 R CB -0.692 29.564 30.300 -0.074 0.000 0.874 30 R HN 0.459 nan 8.270 nan 0.000 0.451 31 H N 0.789 119.908 119.070 0.082 0.000 2.329 31 H HA 0.040 4.596 4.556 -0.000 0.000 0.306 31 H C 2.137 177.443 175.328 -0.036 0.000 1.062 31 H CA 1.229 57.290 56.048 0.022 0.000 1.364 31 H CB -0.210 29.558 29.762 0.011 0.000 1.409 31 H HN 0.152 nan 8.280 nan 0.000 0.519 32 L N 0.820 122.074 121.223 0.052 0.000 2.079 32 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 32 L C 2.492 179.202 176.870 -0.267 0.000 1.081 32 L CA 0.844 55.551 54.840 -0.222 0.000 0.752 32 L CB -0.205 41.622 42.059 -0.387 0.000 0.896 32 L HN 0.172 nan 8.230 nan 0.000 0.433 33 L N -0.893 120.328 121.223 -0.003 0.000 2.044 33 L HA -0.223 4.117 4.340 -0.000 0.000 0.205 33 L C 2.426 179.349 176.870 0.089 0.000 1.075 33 L CA 1.155 56.088 54.840 0.155 0.000 0.747 33 L CB -0.149 42.038 42.059 0.213 0.000 0.903 33 L HN 0.278 nan 8.230 nan 0.000 0.435 34 L N 0.054 121.318 121.223 0.068 0.000 2.129 34 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 34 L C 2.418 179.305 176.870 0.030 0.000 1.087 34 L CA 1.832 56.706 54.840 0.057 0.000 0.757 34 L CB -0.172 41.925 42.059 0.064 0.000 0.896 34 L HN 0.467 nan 8.230 nan 0.000 0.434 35 E N 0.039 120.234 120.200 -0.007 0.000 2.038 35 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 35 E C 1.667 178.247 176.600 -0.033 0.000 1.000 35 E CA 2.013 58.388 56.400 -0.043 0.000 0.803 35 E CB 0.028 29.662 29.700 -0.110 0.000 0.750 35 E HN 0.472 nan 8.360 nan 0.000 0.448 36 D N -0.024 120.355 120.400 -0.035 0.000 2.133 36 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 36 D C 1.992 178.323 176.300 0.051 0.000 0.997 36 D CA 1.088 55.101 54.000 0.021 0.000 0.840 36 D CB -0.323 40.553 40.800 0.125 0.000 0.947 36 D HN 0.134 nan 8.370 nan 0.000 0.452 37 Q N 0.087 119.922 119.800 0.059 0.000 2.084 37 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 37 Q C 2.064 178.087 176.000 0.038 0.000 0.978 37 Q CA 1.105 56.942 55.803 0.057 0.000 0.844 37 Q CB -0.002 28.772 28.738 0.061 0.000 0.898 37 Q HN 0.137 nan 8.270 nan 0.000 0.426 38 R N -0.095 120.420 120.500 0.025 0.000 2.073 38 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 38 R C 2.308 178.616 176.300 0.013 0.000 1.134 38 R CA 1.122 57.232 56.100 0.016 0.000 0.952 38 R CB -0.847 29.457 30.300 0.006 0.000 0.850 38 R HN 0.370 nan 8.270 nan 0.000 0.433 39 I N 0.785 121.361 120.570 0.010 0.000 2.039 39 I HA -0.343 3.827 4.170 -0.000 0.000 0.233 39 I C 2.604 178.735 176.117 0.024 0.000 1.040 39 I CA 1.509 62.815 61.300 0.011 0.000 1.308 39 I CB -0.456 37.548 38.000 0.007 0.000 1.035 39 I HN 0.145 nan 8.210 nan 0.000 0.392 40 R N 0.811 121.333 120.500 0.037 0.000 2.174 40 R HA -0.206 4.134 4.340 -0.000 0.000 0.253 40 R C 2.265 178.586 176.300 0.034 0.000 1.165 40 R CA 1.496 57.623 56.100 0.045 0.000 0.984 40 R CB -1.051 29.284 30.300 0.058 0.000 0.873 40 R HN 0.616 nan 8.270 nan 0.000 0.456 41 G N 1.489 110.306 108.800 0.028 0.000 2.587 41 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 41 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 41 G C 1.415 176.323 174.900 0.014 0.000 1.240 41 G CA 0.698 45.810 45.100 0.020 0.000 0.794 41 G HN 0.186 nan 8.290 nan 0.000 0.580 42 L N 0.205 121.436 121.223 0.013 0.000 2.131 42 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 42 L C 2.948 179.828 176.870 0.017 0.000 1.092 42 L CA 0.331 55.178 54.840 0.012 0.000 0.759 42 L CB -0.275 41.789 42.059 0.008 0.000 0.903 42 L HN 0.233 nan 8.230 nan 0.000 0.435 43 L N -0.731 120.505 121.223 0.022 0.000 2.027 43 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 43 L C 2.444 179.338 176.870 0.040 0.000 1.074 43 L CA 1.415 56.273 54.840 0.030 0.000 0.745 43 L CB -0.543 41.536 42.059 0.034 0.000 0.898 43 L HN 0.306 nan 8.230 nan 0.000 0.433 44 E N -0.080 120.141 120.200 0.035 0.000 2.072 44 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 44 E C 2.221 178.831 176.600 0.017 0.000 0.985 44 E CA 0.689 57.109 56.400 0.033 0.000 0.801 44 E CB 0.069 29.777 29.700 0.012 0.000 0.750 44 E HN 0.241 nan 8.360 nan 0.000 0.452 45 K N 0.780 121.180 120.400 0.001 0.000 2.063 45 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 45 K C 1.839 178.457 176.600 0.030 0.000 1.048 45 K CA 1.127 57.408 56.287 -0.010 0.000 0.928 45 K CB 0.006 32.502 32.500 -0.007 0.000 0.713 45 K HN 0.152 nan 8.250 nan 0.000 0.442 46 E N 0.535 120.760 120.200 0.043 0.000 2.025 46 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 46 E C 1.607 178.258 176.600 0.086 0.000 0.955 46 E CA 0.211 56.643 56.400 0.054 0.000 0.862 46 E CB -0.574 29.146 29.700 0.033 0.000 0.837 46 E HN 0.011 nan 8.360 nan 0.000 0.488 47 L N 2.472 123.736 121.223 0.068 0.000 3.475 47 L HA -0.165 4.175 4.340 -0.000 0.000 0.268 47 L C 1.648 178.586 176.870 0.113 0.000 1.182 47 L CA 0.661 55.540 54.840 0.066 0.000 0.878 47 L CB -1.803 40.284 42.059 0.046 0.000 1.212 47 L HN 0.227 nan 8.230 nan 0.000 0.442 48 Y N 1.407 121.700 120.300 -0.012 0.000 2.049 48 Y HA -0.319 4.231 4.550 -0.000 0.000 0.277 48 Y C 2.683 178.570 175.900 -0.023 0.000 1.143 48 Y CA 1.473 59.562 58.100 -0.019 0.000 1.115 48 Y CB -0.735 37.712 38.460 -0.022 0.000 0.975 48 Y HN 0.426 nan 8.280 nan 0.000 0.487 49 S N 0.348 115.904 115.700 -0.240 0.000 2.571 49 S HA -0.079 4.391 4.470 -0.000 0.000 0.245 49 S C 1.912 176.402 174.600 -0.183 0.000 0.976 49 S CA 0.743 58.747 58.200 -0.325 0.000 0.954 49 S CB -0.878 62.210 63.200 -0.187 0.000 0.756 49 S HN 0.549 nan 8.310 nan 0.000 0.535 50 A N 1.389 124.149 122.820 -0.100 0.000 1.911 50 A HA 0.574 4.894 4.320 -0.000 0.000 0.212 50 A C 1.637 179.187 177.584 -0.056 0.000 1.189 50 A CA 0.619 52.621 52.037 -0.058 0.000 0.639 50 A CB -0.712 18.277 19.000 -0.019 0.000 0.839 50 A HN 1.613 nan 8.150 nan 0.000 0.449 51 G N -0.060 108.715 108.800 -0.042 0.000 2.441 51 G HA2 0.043 4.003 3.960 -0.000 0.000 0.139 51 G HA3 0.043 4.003 3.960 -0.000 0.000 0.139 51 G C -0.068 174.845 174.900 0.022 0.000 1.067 51 G CA -0.369 44.717 45.100 -0.024 0.000 0.766 51 G HN 1.220 nan 8.290 nan 0.000 0.484 52 L N -1.669 119.585 121.223 0.052 0.000 2.601 52 L HA 0.536 4.876 4.340 -0.000 0.000 0.277 52 L C 1.008 177.914 176.870 0.061 0.000 1.219 52 L CA 0.686 55.568 54.840 0.070 0.000 0.915 52 L CB 0.767 42.879 42.059 0.088 0.000 1.160 52 L HN 0.574 nan 8.230 nan 0.000 0.494 53 A N 4.021 126.887 122.820 0.075 0.000 2.548 53 A HA 0.378 4.698 4.320 -0.000 0.000 0.236 53 A C 0.595 178.202 177.584 0.038 0.000 1.246 53 A CA -0.273 51.791 52.037 0.044 0.000 0.993 53 A CB 0.414 19.432 19.000 0.030 0.000 1.209 53 A HN 0.844 nan 8.150 nan 0.000 0.570 54 R N -0.511 120.045 120.500 0.095 0.000 5.523 54 R HA 0.176 4.516 4.340 -0.000 0.000 0.269 54 R C -2.295 174.129 176.300 0.207 0.000 0.936 54 R CA -0.171 55.987 56.100 0.097 0.000 1.517 54 R CB 0.497 30.778 30.300 -0.031 0.000 1.223 54 R HN 0.017 nan 8.270 nan 0.000 0.672 55 V N 4.287 124.291 119.914 0.149 0.000 2.217 55 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 55 V C -0.134 176.048 176.094 0.146 0.000 1.107 55 V CA -0.586 61.800 62.300 0.142 0.000 0.913 55 V CB 0.765 32.646 31.823 0.095 0.000 1.153 55 V HN 0.630 nan 8.190 nan 0.000 0.469 56 D N 3.377 123.889 120.400 0.186 0.000 2.362 56 D HA 0.474 5.114 4.640 -0.000 0.000 0.238 56 D C -0.127 176.261 176.300 0.147 0.000 1.212 56 D CA 0.457 54.562 54.000 0.174 0.000 0.902 56 D CB 0.935 41.856 40.800 0.202 0.000 1.180 56 D HN 0.363 nan 8.370 nan 0.000 0.445 57 I N 0.767 121.444 120.570 0.178 0.000 2.637 57 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 57 I C -0.484 175.782 176.117 0.248 0.000 1.222 57 I CA -0.478 60.922 61.300 0.166 0.000 1.067 57 I CB 1.419 39.511 38.000 0.154 0.000 1.279 57 I HN 0.208 nan 8.210 nan 0.000 0.441 58 E N 5.744 126.041 120.200 0.162 0.000 2.264 58 E HA 0.749 5.099 4.350 -0.000 0.000 0.260 58 E C -0.781 175.871 176.600 0.086 0.000 0.961 58 E CA -0.960 55.552 56.400 0.187 0.000 0.834 58 E CB 2.650 32.428 29.700 0.130 0.000 1.230 58 E HN 0.442 nan 8.360 nan 0.000 0.412 59 R N -0.707 119.858 120.500 0.108 0.000 2.762 59 R HA 0.660 5.000 4.340 -0.000 0.000 0.271 59 R C -0.641 175.695 176.300 0.061 0.000 1.038 59 R CA -0.359 55.752 56.100 0.019 0.000 0.906 59 R CB 1.393 31.622 30.300 -0.117 0.000 1.259 59 R HN 0.557 nan 8.270 nan 0.000 0.457 60 A N -0.354 122.480 122.820 0.023 0.000 1.784 60 A HA 0.596 4.916 4.320 -0.000 0.000 0.185 60 A C -0.987 176.605 177.584 0.013 0.000 1.964 60 A CA 0.689 52.746 52.037 0.032 0.000 1.540 60 A CB 0.888 19.900 19.000 0.020 0.000 1.588 60 A HN 1.015 nan 8.150 nan 0.000 0.320 61 A N 0.450 123.262 122.820 -0.014 0.000 1.346 61 A HA 0.451 4.771 4.320 -0.000 0.000 0.225 61 A C -0.756 176.806 177.584 -0.036 0.000 0.958 61 A CA 0.112 52.135 52.037 -0.023 0.000 0.740 61 A CB -0.667 18.327 19.000 -0.010 0.000 0.733 61 A HN 0.698 nan 8.150 nan 0.000 0.326 62 D N 1.188 121.554 120.400 -0.056 0.000 2.701 62 D HA -0.153 4.487 4.640 -0.000 0.000 0.235 62 D C -0.186 176.085 176.300 -0.049 0.000 1.155 62 D CA 1.695 55.661 54.000 -0.057 0.000 0.649 62 D CB -0.736 40.037 40.800 -0.044 0.000 1.050 62 D HN 0.626 nan 8.370 nan 0.000 0.425 63 N N -0.005 118.663 118.700 -0.053 0.000 2.732 63 N HA 0.075 4.815 4.740 -0.000 0.000 0.230 63 N C -0.123 175.361 175.510 -0.044 0.000 1.487 63 N CA -0.187 52.838 53.050 -0.040 0.000 0.765 63 N CB 1.101 39.573 38.487 -0.026 0.000 1.384 63 N HN -0.102 nan 8.380 nan 0.000 0.530 64 V N 0.404 120.280 119.914 -0.063 0.000 3.032 64 V HA 0.147 4.267 4.120 -0.000 0.000 0.307 64 V C 1.717 177.792 176.094 -0.031 0.000 1.097 64 V CA 0.367 62.626 62.300 -0.068 0.000 1.191 64 V CB 0.673 32.442 31.823 -0.090 0.000 0.964 64 V HN 0.466 nan 8.190 nan 0.000 0.494 65 A N 2.986 125.799 122.820 -0.010 0.000 1.864 65 A HA 0.358 4.678 4.320 -0.000 0.000 0.213 65 A C 0.925 178.513 177.584 0.006 0.000 1.266 65 A CA 0.881 52.923 52.037 0.009 0.000 0.612 65 A CB -0.325 18.698 19.000 0.038 0.000 0.940 65 A HN 1.613 nan 8.150 nan 0.000 0.463 66 V N 0.854 120.782 119.914 0.022 0.000 5.198 66 V HA -0.161 3.959 4.120 -0.000 0.000 0.348 66 V C 0.117 176.211 176.094 0.000 0.000 0.661 66 V CA 0.905 63.217 62.300 0.020 0.000 1.358 66 V CB -2.678 29.146 31.823 0.003 0.000 1.628 66 V HN 0.583 nan 8.190 nan 0.000 0.466 67 T N 3.307 117.866 114.554 0.007 0.000 3.218 67 T HA 0.331 4.681 4.350 -0.000 0.000 0.236 67 T C 0.491 175.068 174.700 -0.205 0.000 1.005 67 T CA -0.219 61.833 62.100 -0.079 0.000 1.055 67 T CB 0.355 69.205 68.868 -0.030 0.000 1.136 67 T HN 0.563 nan 8.240 nan 0.000 0.577 68 V N 3.477 123.328 119.914 -0.106 0.000 2.780 68 V HA -0.102 4.018 4.120 -0.000 0.000 0.301 68 V C 0.648 176.610 176.094 -0.221 0.000 1.168 68 V CA 0.509 62.766 62.300 -0.071 0.000 1.305 68 V CB -0.289 31.517 31.823 -0.028 0.000 0.858 68 V HN 0.641 nan 8.190 nan 0.000 0.502 69 H N 3.535 122.617 119.070 0.020 0.000 2.481 69 H HA 0.670 5.226 4.556 -0.000 0.000 0.333 69 H C -0.533 174.800 175.328 0.009 0.000 1.066 69 H CA -0.472 55.585 56.048 0.014 0.000 1.209 69 H CB 1.944 31.716 29.762 0.016 0.000 1.445 69 H HN 0.448 nan 8.280 nan 0.000 0.488 70 V N 1.017 120.981 119.914 0.084 0.000 3.078 70 V HA 0.311 4.431 4.120 -0.000 0.000 0.311 70 V C 0.725 176.837 176.094 0.030 0.000 1.138 70 V CA -0.631 61.696 62.300 0.045 0.000 1.007 70 V CB 1.916 33.747 31.823 0.014 0.000 1.045 70 V HN 0.879 nan 8.190 nan 0.000 0.432 71 A N 1.417 124.243 122.820 0.010 0.000 2.132 71 A HA 0.236 4.556 4.320 -0.000 0.000 0.213 71 A C 0.884 178.461 177.584 -0.012 0.000 1.154 71 A CA 0.619 52.655 52.037 -0.002 0.000 0.753 71 A CB 0.024 19.015 19.000 -0.015 0.000 0.826 71 A HN 0.711 nan 8.150 nan 0.000 0.469 72 K N 0.243 120.633 120.400 -0.017 0.000 2.954 72 K HA 0.199 4.519 4.320 -0.000 0.000 0.171 72 K C -2.319 174.269 176.600 -0.019 0.000 1.079 72 K CA -1.531 54.742 56.287 -0.023 0.000 0.908 72 K CB 1.561 34.039 32.500 -0.036 0.000 1.142 72 K HN 0.104 nan 8.250 nan 0.000 0.613 73 P HA -0.230 nan 4.420 nan 0.000 0.220 73 P C 1.288 178.578 177.300 -0.017 0.000 1.144 73 P CA 1.324 64.414 63.100 -0.016 0.000 0.800 73 P CB 0.334 32.024 31.700 -0.016 0.000 0.772 74 G N 0.844 109.633 108.800 -0.017 0.000 2.459 74 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 74 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 74 G C 1.717 176.606 174.900 -0.018 0.000 1.183 74 G CA 1.279 46.369 45.100 -0.017 0.000 0.776 74 G HN 0.190 nan 8.290 nan 0.000 0.552 75 V N 0.797 120.698 119.914 -0.021 0.000 2.370 75 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 75 V C 2.971 179.056 176.094 -0.015 0.000 1.068 75 V CA 1.746 64.033 62.300 -0.022 0.000 1.061 75 V CB -0.826 30.978 31.823 -0.032 0.000 0.656 75 V HN 0.269 nan 8.190 nan 0.000 0.455 76 V N -0.223 119.683 119.914 -0.014 0.000 2.221 76 V HA -0.196 3.924 4.120 -0.000 0.000 0.242 76 V C 2.283 178.370 176.094 -0.012 0.000 1.041 76 V CA 1.804 64.097 62.300 -0.011 0.000 0.995 76 V CB -0.642 31.173 31.823 -0.014 0.000 0.635 76 V HN 0.300 nan 8.190 nan 0.000 0.448 77 I N 0.439 121.001 120.570 -0.014 0.000 2.077 77 I HA -0.067 4.103 4.170 -0.000 0.000 0.231 77 I C 1.308 177.418 176.117 -0.011 0.000 1.011 77 I CA 2.457 63.749 61.300 -0.013 0.000 1.304 77 I CB -1.952 36.039 38.000 -0.014 0.000 1.019 77 I HN 0.638 nan 8.210 nan 0.000 0.388 78 G N 0.215 109.009 108.800 -0.011 0.000 2.384 78 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.668 78 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.668 78 G C -0.214 174.681 174.900 -0.009 0.000 1.280 78 G CA -0.343 44.751 45.100 -0.010 0.000 0.992 78 G HN 0.654 nan 8.290 nan 0.000 0.512 79 R N 0.458 120.953 120.500 -0.008 0.000 2.474 79 R HA 0.421 4.761 4.340 -0.000 0.000 0.339 79 R C 1.414 177.709 176.300 -0.007 0.000 1.033 79 R CA 0.844 56.939 56.100 -0.008 0.000 0.997 79 R CB -0.025 30.271 30.300 -0.007 0.000 0.963 79 R HN 2.625 nan 8.270 nan 0.000 0.438 80 G N 2.184 110.979 108.800 -0.008 0.000 2.507 80 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 80 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 80 G C 0.694 175.589 174.900 -0.008 0.000 1.119 80 G CA 0.162 45.258 45.100 -0.007 0.000 0.664 80 G HN 1.637 nan 8.290 nan 0.000 0.516 81 G N -0.465 108.330 108.800 -0.008 0.000 2.321 81 G HA2 0.325 4.285 3.960 -0.000 0.000 0.219 81 G HA3 0.325 4.285 3.960 -0.000 0.000 0.219 81 G C 0.378 175.273 174.900 -0.008 0.000 1.057 81 G CA 1.079 46.174 45.100 -0.009 0.000 0.849 81 G HN 1.579 nan 8.290 nan 0.000 0.520 82 E N 0.439 120.634 120.200 -0.008 0.000 2.230 82 E HA 0.061 4.411 4.350 -0.000 0.000 0.192 82 E C 2.009 178.605 176.600 -0.006 0.000 0.987 82 E CA 1.095 57.491 56.400 -0.007 0.000 0.841 82 E CB -0.062 29.635 29.700 -0.006 0.000 0.783 82 E HN 0.509 nan 8.360 nan 0.000 0.481 83 R N 0.603 121.099 120.500 -0.007 0.000 2.075 83 R HA 0.122 4.462 4.340 -0.000 0.000 0.226 83 R C 2.341 178.637 176.300 -0.007 0.000 1.114 83 R CA 1.112 57.208 56.100 -0.006 0.000 0.972 83 R CB -0.410 29.887 30.300 -0.005 0.000 0.869 83 R HN 0.389 nan 8.270 nan 0.000 0.437 84 I N 1.249 121.814 120.570 -0.009 0.000 2.953 84 I HA -0.209 3.961 4.170 -0.000 0.000 0.271 84 I C 1.752 177.863 176.117 -0.010 0.000 1.286 84 I CA 0.975 62.268 61.300 -0.010 0.000 1.449 84 I CB -0.021 37.971 38.000 -0.013 0.000 1.086 84 I HN 0.165 nan 8.210 nan 0.000 0.483 85 R N 0.220 120.714 120.500 -0.009 0.000 2.128 85 R HA 0.018 4.358 4.340 -0.000 0.000 0.211 85 R C 1.732 178.027 176.300 -0.008 0.000 1.067 85 R CA 1.694 57.789 56.100 -0.009 0.000 1.010 85 R CB -0.762 29.533 30.300 -0.008 0.000 0.922 85 R HN 0.257 nan 8.270 nan 0.000 0.457 86 V N 1.274 121.185 119.914 -0.006 0.000 2.323 86 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 86 V C 2.370 178.461 176.094 -0.005 0.000 1.041 86 V CA 1.642 63.939 62.300 -0.005 0.000 1.025 86 V CB -0.707 31.114 31.823 -0.003 0.000 0.656 86 V HN 0.174 nan 8.190 nan 0.000 0.451 87 L N -0.205 121.016 121.223 -0.005 0.000 1.961 87 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 87 L C 2.794 179.660 176.870 -0.007 0.000 1.072 87 L CA 2.071 56.908 54.840 -0.004 0.000 0.749 87 L CB -0.739 41.318 42.059 -0.003 0.000 0.889 87 L HN 0.158 nan 8.230 nan 0.000 0.432 88 R N -0.211 120.284 120.500 -0.009 0.000 2.204 88 R HA -0.262 4.078 4.340 -0.000 0.000 0.253 88 R C 2.207 178.499 176.300 -0.012 0.000 1.172 88 R CA 2.040 58.133 56.100 -0.012 0.000 0.994 88 R CB -0.092 30.201 30.300 -0.013 0.000 0.874 88 R HN 0.444 nan 8.270 nan 0.000 0.462 89 E N -0.506 119.688 120.200 -0.010 0.000 2.075 89 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 89 E C 1.716 178.310 176.600 -0.010 0.000 0.969 89 E CA 0.270 56.663 56.400 -0.010 0.000 0.815 89 E CB 0.075 29.769 29.700 -0.009 0.000 0.776 89 E HN 0.142 nan 8.360 nan 0.000 0.457 90 E N 1.310 121.505 120.200 -0.008 0.000 2.097 90 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 90 E C 2.290 178.885 176.600 -0.008 0.000 1.000 90 E CA 1.106 57.502 56.400 -0.006 0.000 0.804 90 E CB -0.365 29.333 29.700 -0.003 0.000 0.740 90 E HN 0.447 nan 8.360 nan 0.000 0.454 91 L N -0.542 120.676 121.223 -0.009 0.000 2.187 91 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 91 L C 2.104 178.963 176.870 -0.018 0.000 1.100 91 L CA 1.781 56.613 54.840 -0.013 0.000 0.765 91 L CB -0.235 41.816 42.059 -0.013 0.000 0.904 91 L HN 0.036 nan 8.230 nan 0.000 0.437 92 A N -0.454 122.356 122.820 -0.017 0.000 2.072 92 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 92 A C 2.050 179.623 177.584 -0.019 0.000 1.156 92 A CA 0.502 52.527 52.037 -0.020 0.000 0.701 92 A CB -0.206 18.782 19.000 -0.019 0.000 0.816 92 A HN 0.318 nan 8.150 nan 0.000 0.458 93 K N -0.413 119.978 120.400 -0.015 0.000 2.439 93 K HA 0.077 4.397 4.320 -0.000 0.000 0.197 93 K C 1.529 178.121 176.600 -0.013 0.000 1.041 93 K CA 0.588 56.867 56.287 -0.013 0.000 0.970 93 K CB -0.221 32.273 32.500 -0.009 0.000 0.773 93 K HN 0.595 nan 8.250 nan 0.000 0.479 94 L N 0.242 121.456 121.223 -0.015 0.000 2.269 94 L HA 0.034 4.374 4.340 -0.000 0.000 0.200 94 L C 0.258 177.114 176.870 -0.023 0.000 1.069 94 L CA 0.757 55.587 54.840 -0.016 0.000 0.804 94 L CB 0.440 42.491 42.059 -0.013 0.000 0.987 94 L HN 0.065 nan 8.230 nan 0.000 0.468 95 T N -3.617 110.920 114.554 -0.029 0.000 2.965 95 T HA 0.419 4.769 4.350 -0.000 0.000 0.306 95 T C 0.938 175.614 174.700 -0.040 0.000 0.991 95 T CA -0.267 61.809 62.100 -0.040 0.000 1.001 95 T CB 1.313 70.149 68.868 -0.053 0.000 0.984 95 T HN 0.190 nan 8.240 nan 0.000 0.446 96 G N 3.255 112.032 108.800 -0.039 0.000 2.529 96 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 96 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 96 G C 1.523 176.399 174.900 -0.040 0.000 1.177 96 G CA 1.004 46.082 45.100 -0.036 0.000 0.773 96 G HN 0.776 nan 8.290 nan 0.000 0.573 97 K N 0.075 120.445 120.400 -0.050 0.000 3.046 97 K HA -0.357 3.963 4.320 -0.000 0.000 0.195 97 K C 1.022 177.594 176.600 -0.046 0.000 0.864 97 K CA 1.765 58.019 56.287 -0.056 0.000 0.820 97 K CB -0.897 31.558 32.500 -0.074 0.000 1.598 97 K HN 0.673 nan 8.250 nan 0.000 0.561 98 N N -0.607 118.069 118.700 -0.040 0.000 2.781 98 N HA -0.150 4.590 4.740 -0.000 0.000 0.267 98 N C -1.028 174.462 175.510 -0.034 0.000 1.172 98 N CA 0.811 53.841 53.050 -0.032 0.000 0.659 98 N CB -1.043 37.427 38.487 -0.028 0.000 0.941 98 N HN 0.123 nan 8.380 nan 0.000 0.563 99 V N 1.653 121.546 119.914 -0.034 0.000 2.850 99 V HA 0.953 5.073 4.120 -0.000 0.000 0.315 99 V C 1.067 177.146 176.094 -0.025 0.000 1.064 99 V CA 0.404 62.684 62.300 -0.034 0.000 0.979 99 V CB 1.612 33.410 31.823 -0.041 0.000 1.039 99 V HN 0.656 nan 8.190 nan 0.000 0.452 100 A N 4.710 127.517 122.820 -0.022 0.000 2.372 100 A HA 0.780 5.100 4.320 -0.000 0.000 0.271 100 A C -0.076 177.497 177.584 -0.018 0.000 1.470 100 A CA -0.091 51.935 52.037 -0.018 0.000 0.827 100 A CB 0.236 19.227 19.000 -0.015 0.000 1.405 100 A HN 1.644 nan 8.150 nan 0.000 0.536 101 L N 0.150 121.361 121.223 -0.019 0.000 2.932 101 L HA 0.124 4.464 4.340 -0.000 0.000 0.225 101 L C -1.317 175.535 176.870 -0.031 0.000 1.056 101 L CA -0.545 54.281 54.840 -0.023 0.000 1.130 101 L CB -0.104 41.944 42.059 -0.019 0.000 1.367 101 L HN 0.834 nan 8.230 nan 0.000 0.627 102 N N 1.271 119.947 118.700 -0.040 0.000 2.379 102 N HA 0.633 5.373 4.740 -0.000 0.000 0.260 102 N C -0.649 174.810 175.510 -0.085 0.000 1.254 102 N CA -0.408 52.609 53.050 -0.055 0.000 0.958 102 N CB 2.119 40.574 38.487 -0.054 0.000 1.208 102 N HN 0.141 nan 8.380 nan 0.000 0.532 103 V N 0.378 120.235 119.914 -0.095 0.000 2.711 103 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 103 V C -0.985 175.037 176.094 -0.120 0.000 1.097 103 V CA -0.735 61.494 62.300 -0.118 0.000 0.906 103 V CB 2.011 33.794 31.823 -0.068 0.000 1.015 103 V HN 0.536 nan 8.190 nan 0.000 0.427 104 Q N 2.699 122.392 119.800 -0.177 0.000 2.321 104 Q HA 0.470 4.810 4.340 -0.000 0.000 0.270 104 Q C -0.577 175.418 176.000 -0.008 0.000 1.032 104 Q CA -0.575 55.175 55.803 -0.087 0.000 0.784 104 Q CB 3.220 31.905 28.738 -0.088 0.000 1.264 104 Q HN 0.812 nan 8.270 nan 0.000 0.448 105 E N 1.729 121.937 120.200 0.014 0.000 2.392 105 E HA 0.163 4.513 4.350 -0.000 0.000 0.259 105 E C -0.867 175.767 176.600 0.057 0.000 1.108 105 E CA -0.335 56.081 56.400 0.027 0.000 0.916 105 E CB 0.972 30.679 29.700 0.011 0.000 0.989 105 E HN 0.286 nan 8.360 nan 0.000 0.432 106 V N 3.887 123.829 119.914 0.046 0.000 2.385 106 V HA 0.035 4.155 4.120 -0.000 0.000 0.269 106 V C -0.547 175.558 176.094 0.019 0.000 1.043 106 V CA -0.530 61.795 62.300 0.042 0.000 0.906 106 V CB 1.008 32.848 31.823 0.029 0.000 0.995 106 V HN 0.609 nan 8.190 nan 0.000 0.467 107 Q N 4.375 124.186 119.800 0.018 0.000 2.815 107 Q HA 0.316 4.656 4.340 -0.000 0.000 0.235 107 Q C 0.203 176.202 176.000 -0.001 0.000 1.354 107 Q CA 0.199 56.007 55.803 0.007 0.000 0.953 107 Q CB -0.703 28.039 28.738 0.008 0.000 1.613 107 Q HN 0.794 nan 8.270 nan 0.000 0.572 108 N N 0.883 119.581 118.700 -0.004 0.000 2.933 108 N HA -0.093 4.647 4.740 -0.000 0.000 0.269 108 N C -2.357 173.145 175.510 -0.013 0.000 1.154 108 N CA 0.125 53.170 53.050 -0.009 0.000 0.662 108 N CB 0.047 38.528 38.487 -0.010 0.000 1.049 108 N HN 0.271 nan 8.380 nan 0.000 0.549 109 P HA -0.035 nan 4.420 nan 0.000 0.239 109 P C 0.349 177.633 177.300 -0.026 0.000 1.184 109 P CA 0.685 63.772 63.100 -0.022 0.000 0.760 109 P CB 0.144 31.829 31.700 -0.026 0.000 0.884 110 N N -0.361 118.326 118.700 -0.021 0.000 2.370 110 N HA 0.116 4.856 4.740 -0.000 0.000 0.198 110 N C 0.896 176.396 175.510 -0.017 0.000 1.156 110 N CA 0.357 53.395 53.050 -0.020 0.000 0.839 110 N CB -0.211 38.267 38.487 -0.014 0.000 0.989 110 N HN 0.189 nan 8.380 nan 0.000 0.468 111 L N -1.446 119.764 121.223 -0.020 0.000 3.519 111 L HA 0.263 4.603 4.340 -0.000 0.000 0.323 111 L C 0.022 176.876 176.870 -0.027 0.000 1.289 111 L CA -0.025 54.803 54.840 -0.020 0.000 1.039 111 L CB 0.607 42.654 42.059 -0.020 0.000 1.438 111 L HN -0.074 nan 8.230 nan 0.000 0.619 112 S N 0.363 116.044 115.700 -0.033 0.000 2.475 112 S HA 0.496 4.966 4.470 -0.000 0.000 0.249 112 S C 1.311 175.876 174.600 -0.057 0.000 1.298 112 S CA 0.252 58.428 58.200 -0.041 0.000 1.125 112 S CB 1.137 64.317 63.200 -0.033 0.000 1.054 112 S HN 0.345 nan 8.310 nan 0.000 0.484 113 A N 7.175 129.953 122.820 -0.069 0.000 1.906 113 A HA -0.119 4.201 4.320 -0.000 0.000 0.222 113 A C -0.594 176.905 177.584 -0.142 0.000 1.282 113 A CA 2.306 54.275 52.037 -0.114 0.000 0.675 113 A CB -2.073 16.834 19.000 -0.154 0.000 0.838 113 A HN 0.649 nan 8.150 nan 0.000 0.469 114 P HA -0.155 nan 4.420 nan 0.000 0.216 114 P C 1.470 178.714 177.300 -0.093 0.000 1.150 114 P CA 1.141 64.171 63.100 -0.117 0.000 0.843 114 P CB -0.138 31.523 31.700 -0.065 0.000 0.787 115 L N -1.337 119.844 121.223 -0.070 0.000 2.023 115 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 115 L C 2.361 179.188 176.870 -0.072 0.000 1.073 115 L CA 1.282 56.087 54.840 -0.058 0.000 0.745 115 L CB -1.355 40.676 42.059 -0.045 0.000 0.900 115 L HN -0.156 nan 8.230 nan 0.000 0.435 116 V N 0.453 120.323 119.914 -0.073 0.000 2.370 116 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 116 V C 2.772 178.812 176.094 -0.089 0.000 1.068 116 V CA 1.928 64.185 62.300 -0.071 0.000 1.061 116 V CB -1.377 30.409 31.823 -0.062 0.000 0.656 116 V HN 0.504 nan 8.190 nan 0.000 0.455 117 A N -0.384 122.365 122.820 -0.119 0.000 1.845 117 A HA -0.300 4.020 4.320 -0.000 0.000 0.215 117 A C 2.231 179.733 177.584 -0.136 0.000 1.195 117 A CA 2.112 54.058 52.037 -0.152 0.000 0.616 117 A CB -0.635 18.232 19.000 -0.221 0.000 0.832 117 A HN 0.601 nan 8.150 nan 0.000 0.443 118 Q N -1.183 118.550 119.800 -0.113 0.000 2.135 118 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 118 Q C 2.297 178.257 176.000 -0.066 0.000 0.981 118 Q CA 1.782 57.546 55.803 -0.065 0.000 0.856 118 Q CB -0.227 28.511 28.738 0.000 0.000 0.902 118 Q HN 0.599 nan 8.270 nan 0.000 0.425 119 R N 0.680 121.131 120.500 -0.082 0.000 2.080 119 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 119 R C 1.945 178.178 176.300 -0.112 0.000 1.137 119 R CA 1.857 57.898 56.100 -0.099 0.000 0.943 119 R CB -0.834 29.413 30.300 -0.089 0.000 0.846 119 R HN 0.116 nan 8.270 nan 0.000 0.431 120 V N 0.992 120.849 119.914 -0.093 0.000 2.307 120 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 120 V C 2.455 178.504 176.094 -0.075 0.000 1.045 120 V CA 1.908 64.160 62.300 -0.079 0.000 1.024 120 V CB -1.132 30.657 31.823 -0.057 0.000 0.651 120 V HN 0.579 nan 8.190 nan 0.000 0.449 121 A N -0.211 122.559 122.820 -0.084 0.000 1.883 121 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 121 A C 2.182 179.731 177.584 -0.058 0.000 1.186 121 A CA 2.161 54.151 52.037 -0.078 0.000 0.624 121 A CB -0.569 18.361 19.000 -0.117 0.000 0.822 121 A HN 0.627 nan 8.150 nan 0.000 0.444 122 E N -0.505 119.657 120.200 -0.062 0.000 2.038 122 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 122 E C 2.366 178.896 176.600 -0.118 0.000 1.000 122 E CA 1.488 57.850 56.400 -0.062 0.000 0.803 122 E CB -0.254 29.401 29.700 -0.075 0.000 0.750 122 E HN 0.710 nan 8.360 nan 0.000 0.448 123 Q N 0.302 119.978 119.800 -0.206 0.000 2.077 123 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 123 Q C 2.367 178.327 176.000 -0.065 0.000 0.989 123 Q CA 1.325 56.908 55.803 -0.367 0.000 0.853 123 Q CB -0.268 28.216 28.738 -0.423 0.000 0.907 123 Q HN 0.402 nan 8.270 nan 0.000 0.418 124 I N 0.829 121.402 120.570 0.005 0.000 2.335 124 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 124 I C 1.849 178.017 176.117 0.085 0.000 1.129 124 I CA 1.226 62.580 61.300 0.091 0.000 1.402 124 I CB -0.371 37.673 38.000 0.073 0.000 1.069 124 I HN 0.246 nan 8.210 nan 0.000 0.424 125 E N 0.787 121.003 120.200 0.027 0.000 2.274 125 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 125 E C 1.807 178.433 176.600 0.043 0.000 0.996 125 E CA 0.508 56.908 56.400 -0.000 0.000 0.840 125 E CB -0.001 29.688 29.700 -0.019 0.000 0.772 125 E HN 0.499 nan 8.360 nan 0.000 0.491 126 R N 0.501 121.068 120.500 0.112 0.000 2.320 126 R HA 0.151 4.491 4.340 -0.000 0.000 0.211 126 R C -0.050 176.416 176.300 0.276 0.000 0.931 126 R CA 0.024 56.247 56.100 0.205 0.000 1.071 126 R CB 0.144 30.615 30.300 0.284 0.000 1.025 126 R HN -0.018 nan 8.270 nan 0.000 0.495 127 R N -1.420 119.218 120.500 0.230 0.000 3.762 127 R HA -0.147 4.193 4.340 -0.000 0.000 0.328 127 R C -0.832 175.582 176.300 0.190 0.000 1.164 127 R CA 0.387 56.599 56.100 0.186 0.000 0.861 127 R CB -2.562 27.801 30.300 0.105 0.000 1.408 127 R HN 0.034 nan 8.270 nan 0.000 0.502 128 F N 0.934 120.910 119.950 0.043 0.000 2.406 128 F HA 0.461 4.988 4.527 0.000 0.000 0.327 128 F C 1.520 177.346 175.800 0.043 0.000 1.153 128 F CA -0.251 57.770 58.000 0.035 0.000 1.218 128 F CB 0.511 39.526 39.000 0.025 0.000 1.215 128 F HN 0.171 nan 8.300 nan 0.000 0.570 129 A N 2.459 125.377 122.820 0.163 0.000 2.484 129 A HA 0.367 4.687 4.320 -0.000 0.000 0.268 129 A C 0.919 178.586 177.584 0.139 0.000 1.114 129 A CA -0.456 51.647 52.037 0.110 0.000 0.780 129 A CB -0.332 18.703 19.000 0.059 0.000 1.061 129 A HN 0.694 nan 8.150 nan 0.000 0.505 130 V N 4.341 124.325 119.914 0.116 0.000 2.220 130 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 130 V C 2.604 178.750 176.094 0.088 0.000 1.049 130 V CA 2.389 64.751 62.300 0.103 0.000 1.003 130 V CB -1.106 30.772 31.823 0.091 0.000 0.634 130 V HN 1.040 nan 8.190 nan 0.000 0.444 131 R N -0.240 120.306 120.500 0.077 0.000 2.119 131 R HA -0.230 4.110 4.340 -0.000 0.000 0.246 131 R C 2.566 178.910 176.300 0.074 0.000 1.146 131 R CA 1.990 58.136 56.100 0.075 0.000 0.962 131 R CB -0.212 30.127 30.300 0.066 0.000 0.863 131 R HN 0.509 nan 8.270 nan 0.000 0.442 132 R N -0.382 120.164 120.500 0.077 0.000 2.082 132 R HA -0.106 4.234 4.340 -0.000 0.000 0.228 132 R C 2.410 178.760 176.300 0.082 0.000 1.140 132 R CA 1.468 57.616 56.100 0.079 0.000 0.920 132 R CB -0.664 29.689 30.300 0.088 0.000 0.828 132 R HN 0.264 nan 8.270 nan 0.000 0.430 133 A N 1.385 124.266 122.820 0.102 0.000 1.985 133 A HA -0.245 4.075 4.320 -0.000 0.000 0.223 133 A C 2.190 179.800 177.584 0.043 0.000 1.189 133 A CA 1.849 53.932 52.037 0.076 0.000 0.658 133 A CB -0.822 18.221 19.000 0.072 0.000 0.820 133 A HN 0.290 nan 8.150 nan 0.000 0.464 134 I N -1.010 119.589 120.570 0.049 0.000 2.162 134 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 134 I C 2.462 178.604 176.117 0.041 0.000 1.076 134 I CA 1.718 63.041 61.300 0.039 0.000 1.353 134 I CB -0.472 37.558 38.000 0.049 0.000 1.063 134 I HN 0.267 nan 8.210 nan 0.000 0.408 135 K N 0.658 121.090 120.400 0.055 0.000 2.059 135 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 135 K C 2.179 178.805 176.600 0.043 0.000 1.050 135 K CA 1.739 58.059 56.287 0.054 0.000 0.927 135 K CB -0.315 32.219 32.500 0.057 0.000 0.714 135 K HN 0.377 nan 8.250 nan 0.000 0.447 136 Q N 0.194 120.019 119.800 0.041 0.000 1.948 136 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 136 Q C 2.340 178.352 176.000 0.021 0.000 0.992 136 Q CA 1.767 57.590 55.803 0.033 0.000 0.849 136 Q CB -0.356 28.404 28.738 0.038 0.000 0.918 136 Q HN 0.416 nan 8.270 nan 0.000 0.421 137 A N 0.273 123.100 122.820 0.012 0.000 1.915 137 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 137 A C 2.333 179.921 177.584 0.007 0.000 1.198 137 A CA 2.079 54.115 52.037 -0.001 0.000 0.647 137 A CB -1.128 17.865 19.000 -0.011 0.000 0.825 137 A HN 0.279 nan 8.150 nan 0.000 0.456 138 V N -0.358 119.567 119.914 0.017 0.000 2.287 138 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 138 V C 2.778 178.889 176.094 0.028 0.000 1.053 138 V CA 2.186 64.501 62.300 0.024 0.000 1.027 138 V CB -0.776 31.067 31.823 0.033 0.000 0.646 138 V HN 0.573 nan 8.190 nan 0.000 0.447 139 Q N 0.173 119.990 119.800 0.028 0.000 1.985 139 Q HA -0.226 4.114 4.340 -0.000 0.000 0.207 139 Q C 2.453 178.465 176.000 0.020 0.000 0.996 139 Q CA 2.052 57.871 55.803 0.027 0.000 0.851 139 Q CB -0.411 28.343 28.738 0.027 0.000 0.921 139 Q HN 0.617 nan 8.270 nan 0.000 0.418 140 R N -0.497 120.011 120.500 0.014 0.000 2.179 140 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 140 R C 2.417 178.721 176.300 0.007 0.000 1.119 140 R CA 2.136 58.240 56.100 0.007 0.000 0.915 140 R CB -1.152 29.147 30.300 -0.002 0.000 0.870 140 R HN 0.125 nan 8.270 nan 0.000 0.432 141 V N 0.919 120.837 119.914 0.007 0.000 2.324 141 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 141 V C 2.308 178.413 176.094 0.019 0.000 1.060 141 V CA 2.127 64.433 62.300 0.010 0.000 1.042 141 V CB -0.430 31.401 31.823 0.014 0.000 0.650 141 V HN 0.316 nan 8.190 nan 0.000 0.450 142 M N -0.276 119.340 119.600 0.027 0.000 2.254 142 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 142 M C 1.931 178.246 176.300 0.025 0.000 1.066 142 M CA 1.563 56.883 55.300 0.034 0.000 1.123 142 M CB -0.585 32.040 32.600 0.042 0.000 1.388 142 M HN 0.370 nan 8.290 nan 0.000 0.425 143 E N -0.535 119.677 120.200 0.020 0.000 2.511 143 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 143 E C -0.358 176.248 176.600 0.009 0.000 1.066 143 E CA 0.571 56.980 56.400 0.015 0.000 0.871 143 E CB 0.154 29.863 29.700 0.015 0.000 0.863 143 E HN 0.456 nan 8.360 nan 0.000 0.520 144 S N -0.879 114.824 115.700 0.006 0.000 2.128 144 S HA 0.603 5.073 4.470 -0.000 0.000 0.157 144 S C 0.305 174.903 174.600 -0.003 0.000 1.650 144 S CA -0.380 57.820 58.200 0.001 0.000 1.269 144 S CB 0.848 64.047 63.200 -0.002 0.000 1.227 144 S HN 0.351 nan 8.310 nan 0.000 0.405 145 G N 1.552 110.351 108.800 -0.003 0.000 2.513 145 G HA2 0.336 4.296 3.960 -0.000 0.000 0.227 145 G HA3 0.336 4.296 3.960 -0.000 0.000 0.227 145 G C 0.151 175.046 174.900 -0.009 0.000 1.176 145 G CA -0.047 45.045 45.100 -0.012 0.000 0.967 145 G HN 2.235 nan 8.290 nan 0.000 0.587 146 A N -1.331 121.473 122.820 -0.026 0.000 2.648 146 A HA 0.125 4.445 4.320 -0.000 0.000 0.680 146 A C 0.772 178.354 177.584 -0.003 0.000 0.505 146 A CA 2.126 54.150 52.037 -0.021 0.000 0.541 146 A CB -0.780 18.232 19.000 0.020 0.000 3.848 146 A HN 1.705 nan 8.150 nan 0.000 0.550 147 K N 0.609 121.014 120.400 0.007 0.000 2.438 147 K HA 0.417 4.737 4.320 -0.000 0.000 0.206 147 K C 0.599 177.387 176.600 0.314 0.000 1.081 147 K CA 0.695 57.049 56.287 0.112 0.000 1.053 147 K CB 1.215 33.722 32.500 0.012 0.000 0.908 147 K HN 1.823 nan 8.250 nan 0.000 0.556 148 G N 0.638 109.607 108.800 0.282 0.000 2.473 148 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 148 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 148 G C -1.953 173.069 174.900 0.203 0.000 1.575 148 G CA -0.390 44.869 45.100 0.265 0.000 0.846 148 G HN 0.103 nan 8.290 nan 0.000 0.585 149 A N 0.828 123.725 122.820 0.130 0.000 2.604 149 A HA 0.949 5.269 4.320 -0.000 0.000 0.295 149 A C -1.020 176.595 177.584 0.051 0.000 1.067 149 A CA -0.570 51.531 52.037 0.105 0.000 0.683 149 A CB 2.295 21.341 19.000 0.077 0.000 1.281 149 A HN 1.273 nan 8.150 nan 0.000 0.407 150 K N 1.100 121.530 120.400 0.049 0.000 2.561 150 K HA 0.624 4.944 4.320 -0.000 0.000 0.254 150 K C -2.042 174.550 176.600 -0.014 0.000 0.942 150 K CA -0.464 55.784 56.287 -0.065 0.000 0.818 150 K CB 2.160 34.516 32.500 -0.240 0.000 1.306 150 K HN 0.629 nan 8.250 nan 0.000 0.435 151 V N 5.000 124.868 119.914 -0.076 0.000 2.628 151 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 151 V C -0.408 175.631 176.094 -0.090 0.000 1.045 151 V CA -0.791 61.489 62.300 -0.033 0.000 0.905 151 V CB 1.718 33.531 31.823 -0.017 0.000 0.997 151 V HN 0.674 nan 8.190 nan 0.000 0.436 152 I N 3.578 124.130 120.570 -0.030 0.000 2.499 152 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 152 I C -0.850 175.292 176.117 0.042 0.000 1.048 152 I CA -0.729 60.550 61.300 -0.035 0.000 1.062 152 I CB 2.221 40.195 38.000 -0.044 0.000 1.238 152 I HN 0.269 nan 8.210 nan 0.000 0.426 153 V N 4.805 124.752 119.914 0.056 0.000 2.547 153 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 153 V C 0.683 176.835 176.094 0.096 0.000 1.040 153 V CA -0.319 62.028 62.300 0.078 0.000 0.913 153 V CB 1.920 33.787 31.823 0.074 0.000 0.992 153 V HN 0.982 nan 8.190 nan 0.000 0.449 154 S N 4.030 119.796 115.700 0.109 0.000 2.106 154 S HA 0.353 4.823 4.470 -0.000 0.000 0.185 154 S C 0.550 175.203 174.600 0.088 0.000 1.399 154 S CA 0.386 58.651 58.200 0.108 0.000 1.494 154 S CB -0.247 63.028 63.200 0.124 0.000 0.576 154 S HN 1.199 nan 8.310 nan 0.000 0.391 155 G N -2.493 106.356 108.800 0.080 0.000 2.630 155 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 155 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 155 G C -0.536 174.390 174.900 0.043 0.000 1.285 155 G CA -1.068 44.065 45.100 0.055 0.000 0.958 155 G HN 0.606 nan 8.290 nan 0.000 0.479 156 R N -1.250 119.244 120.500 -0.011 0.000 3.739 156 R HA -0.139 4.201 4.340 -0.000 0.000 0.338 156 R C 0.156 176.354 176.300 -0.170 0.000 1.151 156 R CA 0.160 56.197 56.100 -0.106 0.000 0.873 156 R CB -1.843 28.417 30.300 -0.066 0.000 1.455 156 R HN 0.570 nan 8.270 nan 0.000 0.502 157 I N 1.626 122.159 120.570 -0.061 0.000 2.769 157 I HA -0.090 4.080 4.170 -0.000 0.000 0.285 157 I C 1.552 177.614 176.117 -0.092 0.000 1.173 157 I CA 1.919 63.204 61.300 -0.026 0.000 1.389 157 I CB 0.228 38.238 38.000 0.017 0.000 1.404 157 I HN 0.567 nan 8.210 nan 0.000 0.544 158 G N 4.661 113.406 108.800 -0.091 0.000 2.198 158 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.257 158 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.257 158 G C 0.963 175.687 174.900 -0.293 0.000 1.042 158 G CA 0.258 45.299 45.100 -0.099 0.000 0.791 158 G HN 1.446 nan 8.290 nan 0.000 0.502 159 G N -1.183 107.113 108.800 -0.839 0.000 2.196 159 G HA2 0.085 4.045 3.960 -0.000 0.000 0.268 159 G HA3 0.085 4.045 3.960 -0.000 0.000 0.268 159 G C 1.140 175.789 174.900 -0.419 0.000 0.975 159 G CA 1.353 45.868 45.100 -0.975 0.000 0.648 159 G HN 2.434 nan 8.290 nan 0.000 0.538 160 A N 0.114 122.766 122.820 -0.281 0.000 2.580 160 A HA 0.415 4.735 4.320 -0.000 0.000 0.244 160 A C 1.231 178.738 177.584 -0.129 0.000 1.045 160 A CA 1.561 53.510 52.037 -0.147 0.000 0.761 160 A CB 0.058 18.998 19.000 -0.100 0.000 0.962 160 A HN 0.730 nan 8.150 nan 0.000 0.512 161 E N 1.270 121.422 120.200 -0.081 0.000 2.118 161 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 161 E C 0.481 177.059 176.600 -0.037 0.000 0.992 161 E CA 0.960 57.328 56.400 -0.053 0.000 0.804 161 E CB 0.098 29.779 29.700 -0.031 0.000 0.741 161 E HN 0.709 nan 8.360 nan 0.000 0.458 162 Q N 0.495 120.275 119.800 -0.033 0.000 2.322 162 Q HA 0.302 4.643 4.340 -0.000 0.000 0.256 162 Q C -1.107 174.882 176.000 -0.018 0.000 0.960 162 Q CA -0.204 55.588 55.803 -0.019 0.000 0.934 162 Q CB 1.345 30.075 28.738 -0.014 0.000 1.200 162 Q HN 0.283 nan 8.270 nan 0.000 0.435 163 A N 5.167 127.983 122.820 -0.007 0.000 2.567 163 A HA 0.096 4.416 4.320 -0.000 0.000 0.240 163 A C 0.332 177.923 177.584 0.012 0.000 1.053 163 A CA 0.511 52.551 52.037 0.004 0.000 0.755 163 A CB 0.285 19.296 19.000 0.019 0.000 0.978 163 A HN 0.763 nan 8.150 nan 0.000 0.507 164 R N 0.890 121.402 120.500 0.019 0.000 3.307 164 R HA 0.840 5.180 4.340 -0.000 0.000 0.227 164 R C -1.027 175.306 176.300 0.056 0.000 1.645 164 R CA -0.772 55.347 56.100 0.031 0.000 1.015 164 R CB 0.870 31.185 30.300 0.024 0.000 1.832 164 R HN 0.547 nan 8.270 nan 0.000 0.533 165 T N 1.089 115.688 114.554 0.075 0.000 3.933 165 T HA 0.140 4.490 4.350 -0.000 0.000 0.357 165 T C -1.702 173.089 174.700 0.152 0.000 1.077 165 T CA -0.579 61.588 62.100 0.111 0.000 1.082 165 T CB 1.771 70.713 68.868 0.125 0.000 1.158 165 T HN 0.309 nan 8.240 nan 0.000 0.472 166 E N 1.527 121.814 120.200 0.145 0.000 2.231 166 E HA 0.607 4.957 4.350 -0.000 0.000 0.277 166 E C -0.615 176.113 176.600 0.214 0.000 0.999 166 E CA -0.449 56.056 56.400 0.176 0.000 0.827 166 E CB 0.977 30.749 29.700 0.120 0.000 1.101 166 E HN 0.512 nan 8.360 nan 0.000 0.393 167 W N 2.279 123.591 121.300 0.020 0.000 2.116 167 W HA 0.645 5.305 4.660 -0.000 0.000 0.645 167 W C -0.303 176.227 176.519 0.020 0.000 1.601 167 W CA 0.781 58.134 57.345 0.014 0.000 0.950 167 W CB -0.153 29.308 29.460 0.002 0.000 3.459 167 W HN 0.575 nan 8.180 nan 0.000 0.736 168 A N 0.120 123.155 122.820 0.358 0.000 2.435 168 A HA 0.421 4.742 4.320 -0.000 0.000 0.686 168 A C -0.725 176.888 177.584 0.048 0.000 0.138 168 A CA -0.364 51.787 52.037 0.191 0.000 0.024 168 A CB -1.710 17.350 19.000 0.101 0.000 3.974 168 A HN 1.760 nan 8.150 nan 0.000 0.548 169 A N 2.521 125.417 122.820 0.127 0.000 2.608 169 A HA 0.899 5.219 4.320 -0.000 0.000 0.292 169 A C -0.729 176.913 177.584 0.096 0.000 1.066 169 A CA 0.107 52.176 52.037 0.053 0.000 0.676 169 A CB 1.200 20.186 19.000 -0.022 0.000 1.277 169 A HN 1.599 nan 8.150 nan 0.000 0.413 170 Q N -0.329 119.513 119.800 0.071 0.000 2.482 170 Q HA 0.590 4.930 4.340 -0.000 0.000 0.286 170 Q C 0.198 176.247 176.000 0.081 0.000 1.007 170 Q CA -0.310 55.539 55.803 0.077 0.000 0.801 170 Q CB 2.310 31.089 28.738 0.069 0.000 1.455 170 Q HN 2.592 nan 8.270 nan 0.000 0.398 171 G N 1.134 109.984 108.800 0.082 0.000 2.682 171 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 171 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 171 G C -0.848 174.103 174.900 0.085 0.000 1.333 171 G CA -0.479 44.682 45.100 0.102 0.000 0.904 171 G HN 0.508 nan 8.290 nan 0.000 0.569 172 R N -0.926 119.637 120.500 0.106 0.000 2.357 172 R HA 0.473 4.813 4.340 -0.000 0.000 0.296 172 R C -0.242 175.941 176.300 -0.195 0.000 1.052 172 R CA -0.321 55.738 56.100 -0.068 0.000 0.988 172 R CB 1.452 31.658 30.300 -0.156 0.000 1.025 172 R HN 0.452 nan 8.270 nan 0.000 0.469 173 V N 3.679 123.455 119.914 -0.230 0.000 2.719 173 V HA 0.116 4.236 4.120 -0.000 0.000 0.330 173 V C -2.033 173.944 176.094 -0.197 0.000 1.224 173 V CA -1.061 61.132 62.300 -0.178 0.000 1.314 173 V CB 0.954 32.751 31.823 -0.043 0.000 1.416 173 V HN 0.761 nan 8.190 nan 0.000 0.651 174 P HA 0.085 nan 4.420 nan 0.000 0.258 174 P C 1.140 178.418 177.300 -0.037 0.000 1.563 174 P CA 0.230 63.229 63.100 -0.168 0.000 1.241 174 P CB 0.640 32.197 31.700 -0.238 0.000 1.811 175 L N 1.036 122.266 121.223 0.011 0.000 2.261 175 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 175 L C 1.983 178.862 176.870 0.014 0.000 1.114 175 L CA 1.611 56.472 54.840 0.036 0.000 0.777 175 L CB -0.839 41.205 42.059 -0.025 0.000 0.910 175 L HN 0.409 nan 8.230 nan 0.000 0.440 176 H N -1.208 117.861 119.070 -0.003 0.000 2.355 176 H HA -0.039 4.517 4.556 -0.000 0.000 0.303 176 H C 1.074 176.472 175.328 0.118 0.000 1.061 176 H CA 0.757 56.817 56.048 0.020 0.000 1.368 176 H CB 0.186 29.940 29.762 -0.014 0.000 1.412 176 H HN 0.006 nan 8.280 nan 0.000 0.523 177 T N 1.815 116.488 114.554 0.197 0.000 2.800 177 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 177 T C 0.041 174.841 174.700 0.167 0.000 0.939 177 T CA -0.433 61.757 62.100 0.150 0.000 1.199 177 T CB -0.821 68.092 68.868 0.075 0.000 0.899 177 T HN 0.139 nan 8.240 nan 0.000 0.555 178 L N 7.482 128.816 121.223 0.184 0.000 2.583 178 L HA 0.287 4.627 4.340 -0.000 0.000 0.280 178 L C 1.204 178.082 176.870 0.013 0.000 1.261 178 L CA 0.750 55.632 54.840 0.069 0.000 1.164 178 L CB -0.803 41.242 42.059 -0.024 0.000 1.402 178 L HN 0.808 nan 8.230 nan 0.000 0.443 179 R N 2.486 123.018 120.500 0.053 0.000 2.621 179 R HA -0.011 4.329 4.340 -0.000 0.000 0.040 179 R C 0.160 176.544 176.300 0.139 0.000 0.497 179 R CA 0.734 56.871 56.100 0.061 0.000 0.761 179 R CB -1.565 28.766 30.300 0.052 0.000 0.794 179 R HN 0.437 nan 8.270 nan 0.000 0.604 180 A N 1.506 124.444 122.820 0.197 0.000 1.935 180 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 180 A C 0.871 178.683 177.584 0.380 0.000 1.178 180 A CA 1.324 53.603 52.037 0.403 0.000 0.640 180 A CB -0.287 18.895 19.000 0.304 0.000 0.825 180 A HN 0.731 nan 8.150 nan 0.000 0.447 181 N N -1.243 117.587 118.700 0.218 0.000 2.623 181 N HA -0.132 4.608 4.740 -0.000 0.000 0.271 181 N C -0.983 174.647 175.510 0.199 0.000 1.206 181 N CA 0.542 53.673 53.050 0.135 0.000 0.666 181 N CB -1.778 36.743 38.487 0.057 0.000 0.887 181 N HN 0.405 nan 8.380 nan 0.000 0.554 182 I N 1.146 121.845 120.570 0.215 0.000 2.405 182 I HA 0.180 4.350 4.170 -0.000 0.000 0.280 182 I C 0.267 176.474 176.117 0.150 0.000 1.027 182 I CA -0.901 60.546 61.300 0.246 0.000 1.161 182 I CB 0.945 39.125 38.000 0.299 0.000 1.300 182 I HN 0.358 nan 8.210 nan 0.000 0.463 183 D N 5.464 125.921 120.400 0.096 0.000 2.450 183 D HA -0.068 4.572 4.640 -0.000 0.000 0.247 183 D C -0.868 175.429 176.300 -0.006 0.000 1.162 183 D CA 0.605 54.631 54.000 0.043 0.000 0.879 183 D CB 0.515 41.317 40.800 0.003 0.000 1.163 183 D HN 0.284 nan 8.370 nan 0.000 0.472 184 Y N 2.132 122.346 120.300 -0.144 0.000 2.387 184 Y HA 0.576 5.126 4.550 -0.000 0.000 0.330 184 Y C 0.116 175.900 175.900 -0.192 0.000 1.133 184 Y CA -0.663 57.246 58.100 -0.318 0.000 1.152 184 Y CB 1.861 40.124 38.460 -0.328 0.000 1.215 184 Y HN 0.362 nan 8.280 nan 0.000 0.466 185 G N 5.761 113.877 108.800 -1.141 0.000 2.618 185 G HA2 0.368 4.328 3.960 -0.000 0.000 0.280 185 G HA3 0.368 4.328 3.960 -0.000 0.000 0.280 185 G C -2.335 172.126 174.900 -0.732 0.000 1.458 185 G CA -0.552 44.133 45.100 -0.691 0.000 1.224 185 G HN 0.552 nan 8.290 nan 0.000 0.576 186 F N 3.051 122.602 119.950 -0.665 0.000 2.397 186 F HA 0.837 5.364 4.527 -0.000 0.000 0.331 186 F C -0.013 175.685 175.800 -0.169 0.000 1.090 186 F CA -1.021 56.764 58.000 -0.359 0.000 1.065 186 F CB 2.018 40.946 39.000 -0.120 0.000 1.184 186 F HN 0.697 nan 8.300 nan 0.000 0.499 187 A N 6.754 128.824 122.820 -1.249 0.000 2.459 187 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 187 A C -1.344 175.594 177.584 -1.077 0.000 1.039 187 A CA -0.702 50.783 52.037 -0.920 0.000 0.698 187 A CB 1.074 19.817 19.000 -0.428 0.000 1.261 187 A HN 0.838 nan 8.150 nan 0.000 0.405 188 L N 1.127 121.919 121.223 -0.719 0.000 2.636 188 L HA 0.701 5.041 4.340 -0.000 0.000 0.163 188 L C 0.864 177.613 176.870 -0.202 0.000 1.052 188 L CA 1.297 55.924 54.840 -0.355 0.000 1.170 188 L CB 0.841 42.806 42.059 -0.158 0.000 1.864 188 L HN 1.572 nan 8.230 nan 0.000 0.472 189 A N 0.456 123.217 122.820 -0.098 0.000 1.778 189 A HA 0.191 4.511 4.320 -0.000 0.000 0.236 189 A C -0.138 177.419 177.584 -0.045 0.000 2.310 189 A CA -0.586 51.412 52.037 -0.065 0.000 2.051 189 A CB -0.534 18.441 19.000 -0.041 0.000 0.492 189 A HN 0.621 nan 8.150 nan 0.000 0.946 190 R N 0.438 120.904 120.500 -0.057 0.000 2.758 190 R HA 0.472 4.812 4.340 -0.000 0.000 0.263 190 R C 0.124 176.356 176.300 -0.113 0.000 1.010 190 R CA 1.034 57.098 56.100 -0.060 0.000 1.114 190 R CB 0.330 30.595 30.300 -0.057 0.000 0.985 190 R HN 0.503 nan 8.270 nan 0.000 0.439 191 T N -0.555 113.899 114.554 -0.166 0.000 2.787 191 T HA 0.073 4.423 4.350 -0.000 0.000 0.297 191 T C 0.770 175.279 174.700 -0.319 0.000 1.221 191 T CA -0.698 61.189 62.100 -0.354 0.000 1.006 191 T CB 1.745 70.147 68.868 -0.777 0.000 1.328 191 T HN 0.536 nan 8.240 nan 0.000 0.509 192 T N 0.282 114.598 114.554 -0.396 0.000 2.962 192 T HA -0.052 4.298 4.350 -0.000 0.000 0.270 192 T C 1.215 175.864 174.700 -0.085 0.000 1.088 192 T CA 1.468 63.457 62.100 -0.184 0.000 1.127 192 T CB -0.348 68.453 68.868 -0.111 0.000 0.883 192 T HN 0.639 nan 8.240 nan 0.000 0.493 193 Y N -0.708 119.604 120.300 0.021 0.000 2.467 193 Y HA 0.623 5.173 4.550 -0.000 0.000 0.250 193 Y C 0.629 176.542 175.900 0.022 0.000 1.155 193 Y CA -0.860 57.252 58.100 0.020 0.000 1.249 193 Y CB -0.245 38.228 38.460 0.022 0.000 1.146 193 Y HN 0.124 nan 8.280 nan 0.000 0.524 194 G N -0.118 108.767 108.800 0.142 0.000 2.375 194 G HA2 0.097 4.057 3.960 -0.000 0.000 0.663 194 G HA3 0.097 4.057 3.960 -0.000 0.000 0.663 194 G C -1.168 173.812 174.900 0.133 0.000 1.391 194 G CA -0.766 44.425 45.100 0.150 0.000 0.949 194 G HN 0.232 nan 8.290 nan 0.000 0.646 195 V N 1.083 121.052 119.914 0.092 0.000 3.061 195 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 195 V C 0.921 177.091 176.094 0.126 0.000 1.118 195 V CA 0.276 62.627 62.300 0.085 0.000 1.231 195 V CB 0.709 32.582 31.823 0.082 0.000 0.956 195 V HN 0.724 nan 8.190 nan 0.000 0.499 196 L N 3.226 124.517 121.223 0.113 0.000 2.516 196 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 196 L C 0.286 177.223 176.870 0.112 0.000 0.957 196 L CA -0.414 54.503 54.840 0.128 0.000 0.860 196 L CB 1.694 43.839 42.059 0.143 0.000 1.265 196 L HN 0.766 nan 8.230 nan 0.000 0.403 197 G N 1.850 110.758 108.800 0.180 0.000 2.504 197 G HA2 0.608 4.568 3.960 -0.000 0.000 0.288 197 G HA3 0.608 4.568 3.960 -0.000 0.000 0.288 197 G C -0.701 174.294 174.900 0.158 0.000 1.182 197 G CA -0.355 44.916 45.100 0.285 0.000 0.894 197 G HN 0.285 nan 8.290 nan 0.000 0.521 198 V N 0.856 120.791 119.914 0.037 0.000 2.668 198 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 198 V C -0.405 175.703 176.094 0.023 0.000 1.071 198 V CA -0.917 61.377 62.300 -0.009 0.000 0.894 198 V CB 1.854 33.607 31.823 -0.116 0.000 1.008 198 V HN 0.759 nan 8.190 nan 0.000 0.425 199 K N 2.854 123.308 120.400 0.090 0.000 2.270 199 K HA 0.886 5.206 4.320 -0.000 0.000 0.255 199 K C -0.563 176.043 176.600 0.011 0.000 0.936 199 K CA -0.484 55.845 56.287 0.069 0.000 0.809 199 K CB 2.496 35.187 32.500 0.317 0.000 1.131 199 K HN 0.837 nan 8.250 nan 0.000 0.427 200 A N 2.936 125.646 122.820 -0.183 0.000 2.330 200 A HA 0.566 4.886 4.320 -0.000 0.000 0.313 200 A C -1.695 175.778 177.584 -0.185 0.000 1.124 200 A CA -0.585 51.390 52.037 -0.104 0.000 0.774 200 A CB 0.430 19.340 19.000 -0.151 0.000 1.198 200 A HN 0.639 nan 8.150 nan 0.000 0.465 201 Y N 2.253 122.525 120.300 -0.048 0.000 2.345 201 Y HA 0.550 5.100 4.550 -0.000 0.000 0.331 201 Y C -0.105 175.818 175.900 0.039 0.000 0.959 201 Y CA -0.636 57.477 58.100 0.021 0.000 1.204 201 Y CB 1.548 40.020 38.460 0.019 0.000 1.135 201 Y HN 0.517 nan 8.280 nan 0.000 0.477 202 I N 4.677 125.335 120.570 0.146 0.000 2.389 202 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 202 I C -1.051 175.193 176.117 0.212 0.000 0.999 202 I CA -0.859 60.526 61.300 0.141 0.000 1.129 202 I CB 1.377 39.410 38.000 0.055 0.000 1.288 202 I HN 0.388 nan 8.210 nan 0.000 0.444 203 F N 8.455 128.444 119.950 0.065 0.000 2.391 203 F HA 0.609 5.136 4.527 -0.000 0.000 0.359 203 F C -0.966 174.859 175.800 0.041 0.000 1.122 203 F CA -0.815 57.222 58.000 0.061 0.000 1.120 203 F CB 0.581 39.621 39.000 0.067 0.000 1.142 203 F HN 0.204 nan 8.300 nan 0.000 0.483 204 L N 6.312 127.278 121.223 -0.429 0.000 2.346 204 L HA 0.742 5.082 4.340 -0.000 0.000 0.276 204 L C 0.993 177.483 176.870 -0.633 0.000 1.006 204 L CA -0.810 53.763 54.840 -0.444 0.000 0.817 204 L CB 1.059 43.007 42.059 -0.186 0.000 1.272 204 L HN 0.873 nan 8.230 nan 0.000 0.421 205 G N 1.599 110.089 108.800 -0.516 0.000 2.529 205 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.491 205 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.491 205 G C 0.178 174.858 174.900 -0.366 0.000 1.387 205 G CA 1.244 46.127 45.100 -0.362 0.000 0.928 205 G HN 0.922 nan 8.290 nan 0.000 0.515 206 E N -3.375 116.764 120.200 -0.101 0.000 3.554 206 E HA 0.285 4.635 4.350 -0.000 0.000 0.211 206 E C 1.288 177.920 176.600 0.055 0.000 1.225 206 E CA -0.004 56.429 56.400 0.056 0.000 1.019 206 E CB -0.222 29.567 29.700 0.149 0.000 3.139 206 E HN 0.602 nan 8.360 nan 0.000 0.650 207 V N 0.000 119.944 119.914 0.050 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.322 62.300 0.037 0.000 1.235 207 V CB 0.000 31.840 31.823 0.028 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556