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 2b9m_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 0.000 174.883 174.900 -0.029 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 N N -0.135 118.542 118.700 -0.038 0.000 3.657 3 N HA 0.453 5.193 4.740 -0.000 0.000 0.320 3 N C -0.717 174.752 175.510 -0.069 0.000 1.445 3 N CA -0.868 52.150 53.050 -0.053 0.000 0.625 3 N CB 0.574 39.026 38.487 -0.058 0.000 3.293 3 N HN 0.007 nan 8.380 nan 0.000 0.536 4 K N 0.490 120.828 120.400 -0.104 0.000 7.314 4 K HA -0.148 4.172 4.320 -0.000 0.000 0.694 4 K C -0.271 176.245 176.600 -0.140 0.000 2.568 4 K CA 0.306 56.502 56.287 -0.152 0.000 1.889 4 K CB -0.605 31.809 32.500 -0.144 0.000 2.060 4 K HN 0.506 nan 8.250 nan 0.000 0.284 5 I N 0.143 120.595 120.570 -0.196 0.000 3.233 5 I HA 0.195 4.365 4.170 -0.000 0.000 0.231 5 I C 0.786 176.852 176.117 -0.086 0.000 1.255 5 I CA -0.116 61.099 61.300 -0.143 0.000 0.809 5 I CB -0.033 37.852 38.000 -0.190 0.000 1.688 5 I HN 0.534 nan 8.210 nan 0.000 0.910 6 H N 1.954 120.936 119.070 -0.146 0.000 2.519 6 H HA 0.392 4.948 4.556 -0.000 0.000 0.316 6 H C -2.047 173.223 175.328 -0.097 0.000 1.065 6 H CA -2.233 53.712 56.048 -0.172 0.000 1.264 6 H CB 1.229 30.892 29.762 -0.166 0.000 1.413 6 H HN 0.300 nan 8.280 nan 0.000 0.465 7 P HA -0.234 nan 4.420 nan 0.000 0.216 7 P C 1.367 178.529 177.300 -0.230 0.000 1.154 7 P CA 1.490 64.441 63.100 -0.248 0.000 0.865 7 P CB 0.498 32.056 31.700 -0.236 0.000 0.789 8 I N -0.432 119.846 120.570 -0.485 0.000 2.202 8 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 8 I C 2.734 178.801 176.117 -0.082 0.000 1.091 8 I CA 1.718 62.909 61.300 -0.182 0.000 1.368 8 I CB -1.267 36.712 38.000 -0.035 0.000 1.058 8 I HN -0.017 nan 8.210 nan 0.000 0.410 9 G N 0.536 109.371 108.800 0.058 0.000 2.432 9 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 9 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 9 G C 1.313 176.232 174.900 0.031 0.000 1.135 9 G CA 0.243 45.357 45.100 0.022 0.000 0.767 9 G HN 0.386 nan 8.290 nan 0.000 0.550 10 F N 0.133 120.021 119.950 -0.105 0.000 2.663 10 F HA 0.535 5.062 4.527 -0.000 0.000 0.299 10 F C 1.732 177.475 175.800 -0.094 0.000 1.143 10 F CA -0.521 57.422 58.000 -0.095 0.000 1.387 10 F CB 0.241 39.180 39.000 -0.101 0.000 1.019 10 F HN 0.039 nan 8.300 nan 0.000 0.523 11 R N -1.226 119.126 120.500 -0.247 0.000 2.551 11 R HA 0.283 4.623 4.340 -0.000 0.000 0.316 11 R C 1.568 177.726 176.300 -0.237 0.000 0.934 11 R CA 0.210 56.138 56.100 -0.287 0.000 1.117 11 R CB 0.083 30.264 30.300 -0.198 0.000 1.626 11 R HN 0.362 nan 8.270 nan 0.000 0.513 12 L N -0.550 120.513 121.223 -0.267 0.000 2.141 12 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 12 L C 2.152 178.863 176.870 -0.264 0.000 1.094 12 L CA 1.671 56.270 54.840 -0.402 0.000 0.763 12 L CB -0.229 41.437 42.059 -0.655 0.000 0.908 12 L HN 0.334 nan 8.230 nan 0.000 0.437 13 G N -0.477 108.234 108.800 -0.149 0.000 2.448 13 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.218 13 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.218 13 G C 1.297 176.185 174.900 -0.021 0.000 1.135 13 G CA 0.405 45.486 45.100 -0.031 0.000 0.784 13 G HN 0.107 nan 8.290 nan 0.000 0.543 14 I N 0.255 120.779 120.570 -0.078 0.000 5.171 14 I HA 0.179 4.349 4.170 -0.000 0.000 0.240 14 I C 1.015 177.095 176.117 -0.061 0.000 0.879 14 I CA 0.593 61.855 61.300 -0.064 0.000 2.192 14 I CB -0.841 37.102 38.000 -0.096 0.000 1.482 14 I HN 0.051 nan 8.210 nan 0.000 0.484 15 T N 0.544 115.041 114.554 -0.094 0.000 2.806 15 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 15 T C 0.149 174.799 174.700 -0.082 0.000 0.966 15 T CA -0.449 61.604 62.100 -0.079 0.000 1.060 15 T CB 1.605 70.419 68.868 -0.090 0.000 0.927 15 T HN 0.492 nan 8.240 nan 0.000 0.485 16 R N 1.811 122.279 120.500 -0.053 0.000 1.383 16 R HA -0.131 4.209 4.340 -0.000 0.000 0.410 16 R C -1.719 174.545 176.300 -0.060 0.000 1.316 16 R CA 0.593 56.667 56.100 -0.044 0.000 1.123 16 R CB -1.280 28.991 30.300 -0.048 0.000 3.323 16 R HN 0.927 nan 8.270 nan 0.000 0.492 17 D N 3.012 123.412 120.400 -0.001 0.000 2.689 17 D HA 0.325 4.965 4.640 -0.000 0.000 0.255 17 D C -0.173 176.173 176.300 0.076 0.000 1.113 17 D CA -0.387 53.630 54.000 0.029 0.000 1.115 17 D CB 0.253 41.214 40.800 0.268 0.000 1.334 17 D HN 0.420 nan 8.370 nan 0.000 0.621 18 W N 2.305 123.604 121.300 -0.002 0.000 2.007 18 W HA -0.110 4.550 4.660 -0.000 0.000 0.525 18 W C 0.698 177.238 176.519 0.036 0.000 0.683 18 W CA 0.517 57.860 57.345 -0.004 0.000 2.211 18 W CB -1.108 28.319 29.460 -0.055 0.000 1.103 18 W HN 0.591 nan 8.180 nan 0.000 0.241 19 E N 1.009 121.330 120.200 0.201 0.000 2.430 19 E HA -0.279 4.071 4.350 -0.000 0.000 0.243 19 E C 0.711 177.453 176.600 0.237 0.000 1.111 19 E CA 1.615 58.131 56.400 0.193 0.000 1.097 19 E CB -0.517 29.278 29.700 0.159 0.000 0.941 19 E HN 0.054 nan 8.360 nan 0.000 0.473 20 S N 0.633 116.490 115.700 0.263 0.000 2.404 20 S HA 0.277 4.747 4.470 -0.000 0.000 0.309 20 S C -0.496 174.239 174.600 0.226 0.000 1.076 20 S CA -0.431 57.955 58.200 0.310 0.000 1.095 20 S CB 0.576 63.988 63.200 0.353 0.000 0.972 20 S HN 0.136 nan 8.310 nan 0.000 0.484 21 R N 4.009 124.656 120.500 0.245 0.000 2.337 21 R HA 0.612 4.952 4.340 -0.000 0.000 0.319 21 R C -0.445 175.966 176.300 0.184 0.000 0.954 21 R CA -0.731 55.406 56.100 0.062 0.000 0.840 21 R CB 1.213 31.576 30.300 0.104 0.000 1.164 21 R HN 0.700 nan 8.270 nan 0.000 0.472 22 W N 1.704 122.978 121.300 -0.042 0.000 2.822 22 W HA 0.397 5.057 4.660 -0.000 0.000 0.438 22 W C -1.790 174.736 176.519 0.012 0.000 1.022 22 W CA -1.110 56.242 57.345 0.012 0.000 1.242 22 W CB 0.846 30.349 29.460 0.072 0.000 1.445 22 W HN 0.430 nan 8.180 nan 0.000 0.621 23 Y N 0.961 121.476 120.300 0.357 0.000 2.442 23 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 23 Y C -0.991 175.100 175.900 0.318 0.000 1.100 23 Y CA -0.641 57.540 58.100 0.136 0.000 1.034 23 Y CB 1.635 40.078 38.460 -0.028 0.000 1.285 23 Y HN 0.724 nan 8.280 nan 0.000 0.440 24 A N 3.238 126.495 122.820 0.728 0.000 2.435 24 A HA 0.695 5.015 4.320 -0.000 0.000 0.304 24 A C 0.133 177.934 177.584 0.362 0.000 1.064 24 A CA -0.069 52.297 52.037 0.549 0.000 0.727 24 A CB 1.224 20.649 19.000 0.708 0.000 1.284 24 A HN 1.022 nan 8.150 nan 0.000 0.415 25 G N 0.870 109.824 108.800 0.257 0.000 2.609 25 G HA2 0.146 4.106 3.960 -0.000 0.000 0.167 25 G HA3 0.146 4.106 3.960 -0.000 0.000 0.167 25 G C 0.883 175.873 174.900 0.149 0.000 1.668 25 G CA 1.047 46.256 45.100 0.182 0.000 0.886 25 G HN 0.669 nan 8.290 nan 0.000 0.378 26 K N -0.020 120.462 120.400 0.136 0.000 2.253 26 K HA 0.158 4.478 4.320 -0.000 0.000 0.225 26 K C 1.407 178.103 176.600 0.161 0.000 1.037 26 K CA 0.422 56.785 56.287 0.127 0.000 0.928 26 K CB -0.331 32.221 32.500 0.087 0.000 1.057 26 K HN 0.184 nan 8.250 nan 0.000 0.462 27 K N 2.028 122.509 120.400 0.136 0.000 3.129 27 K HA 0.064 4.384 4.320 -0.000 0.000 0.241 27 K C 0.077 176.774 176.600 0.161 0.000 1.239 27 K CA 0.071 56.438 56.287 0.133 0.000 1.239 27 K CB 0.302 32.859 32.500 0.095 0.000 1.347 27 K HN 0.253 nan 8.250 nan 0.000 0.435 28 Q N -2.781 117.146 119.800 0.211 0.000 1.574 28 Q HA -0.060 4.280 4.340 -0.000 0.000 0.167 28 Q C 1.256 177.431 176.000 0.293 0.000 0.649 28 Q CA -0.426 55.517 55.803 0.232 0.000 0.704 28 Q CB -0.961 27.880 28.738 0.172 0.000 1.181 28 Q HN 0.321 nan 8.270 nan 0.000 0.373 29 Y N 3.812 124.228 120.300 0.193 0.000 2.228 29 Y HA -0.324 4.226 4.550 -0.000 0.000 0.285 29 Y C 2.145 178.192 175.900 0.245 0.000 1.178 29 Y CA 2.371 60.629 58.100 0.263 0.000 1.202 29 Y CB 0.222 38.799 38.460 0.195 0.000 0.974 29 Y HN 0.277 nan 8.280 nan 0.000 0.527 30 R N -1.054 119.469 120.500 0.037 0.000 2.057 30 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 30 R C 1.778 178.026 176.300 -0.087 0.000 1.136 30 R CA 1.733 57.757 56.100 -0.128 0.000 0.952 30 R CB -1.177 29.034 30.300 -0.149 0.000 0.848 30 R HN 0.386 nan 8.270 nan 0.000 0.430 31 H N 0.745 119.836 119.070 0.036 0.000 2.521 31 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 31 H C 2.090 177.431 175.328 0.021 0.000 1.034 31 H CA 1.214 57.277 56.048 0.026 0.000 1.278 31 H CB 0.182 29.959 29.762 0.024 0.000 1.386 31 H HN 0.241 nan 8.280 nan 0.000 0.567 32 L N -0.382 120.927 121.223 0.144 0.000 2.162 32 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 32 L C 2.458 179.400 176.870 0.120 0.000 1.086 32 L CA 0.428 55.288 54.840 0.034 0.000 0.778 32 L CB -0.204 41.789 42.059 -0.109 0.000 0.928 32 L HN 0.121 nan 8.230 nan 0.000 0.446 33 L N -0.357 121.008 121.223 0.236 0.000 2.109 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 33 L C 2.495 179.424 176.870 0.099 0.000 1.086 33 L CA 0.830 55.802 54.840 0.220 0.000 0.760 33 L CB -0.220 41.865 42.059 0.043 0.000 0.910 33 L HN 0.251 nan 8.230 nan 0.000 0.437 34 L N -0.156 121.094 121.223 0.045 0.000 1.990 34 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 34 L C 2.495 179.400 176.870 0.059 0.000 1.072 34 L CA 1.991 56.852 54.840 0.035 0.000 0.755 34 L CB -0.303 41.773 42.059 0.027 0.000 0.889 34 L HN 0.296 nan 8.230 nan 0.000 0.432 35 E N -0.597 119.643 120.200 0.066 0.000 2.077 35 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 35 E C 1.879 178.507 176.600 0.047 0.000 0.989 35 E CA 1.467 57.892 56.400 0.042 0.000 0.800 35 E CB -0.125 29.580 29.700 0.009 0.000 0.746 35 E HN 0.586 nan 8.360 nan 0.000 0.452 36 D N -0.185 120.265 120.400 0.083 0.000 2.144 36 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 36 D C 1.827 178.195 176.300 0.114 0.000 0.984 36 D CA 0.879 54.957 54.000 0.130 0.000 0.834 36 D CB 0.176 41.148 40.800 0.287 0.000 0.955 36 D HN 0.195 nan 8.370 nan 0.000 0.465 37 Q N -0.135 119.721 119.800 0.094 0.000 2.331 37 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 37 Q C 2.116 178.149 176.000 0.055 0.000 0.944 37 Q CA 0.303 56.150 55.803 0.073 0.000 0.892 37 Q CB -0.009 28.763 28.738 0.056 0.000 0.983 37 Q HN 0.264 nan 8.270 nan 0.000 0.482 38 R N 0.454 120.983 120.500 0.048 0.000 2.148 38 R HA 0.044 4.384 4.340 -0.000 0.000 0.227 38 R C 2.199 178.520 176.300 0.034 0.000 1.103 38 R CA 0.472 56.594 56.100 0.036 0.000 0.983 38 R CB -0.344 29.975 30.300 0.032 0.000 0.874 38 R HN 0.323 nan 8.270 nan 0.000 0.451 39 I N 0.397 120.992 120.570 0.040 0.000 2.113 39 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 39 I C 2.508 178.651 176.117 0.043 0.000 1.070 39 I CA 1.428 62.751 61.300 0.038 0.000 1.332 39 I CB -0.319 37.708 38.000 0.044 0.000 1.044 39 I HN 0.052 nan 8.210 nan 0.000 0.402 40 R N 0.741 121.274 120.500 0.056 0.000 2.120 40 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 40 R C 2.385 178.714 176.300 0.048 0.000 1.123 40 R CA 1.329 57.464 56.100 0.058 0.000 0.975 40 R CB -0.689 29.655 30.300 0.073 0.000 0.866 40 R HN 0.495 nan 8.270 nan 0.000 0.446 41 G N 0.577 109.402 108.800 0.042 0.000 2.432 41 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 41 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 41 G C 1.245 176.161 174.900 0.025 0.000 1.135 41 G CA 0.462 45.582 45.100 0.033 0.000 0.767 41 G HN 0.192 nan 8.290 nan 0.000 0.550 42 L N -0.258 120.980 121.223 0.026 0.000 2.766 42 L HA 0.428 4.768 4.340 -0.000 0.000 0.242 42 L C 2.064 178.950 176.870 0.027 0.000 1.136 42 L CA -0.203 54.650 54.840 0.022 0.000 0.933 42 L CB 0.434 42.503 42.059 0.017 0.000 1.241 42 L HN 0.182 nan 8.230 nan 0.000 0.522 43 L N -0.401 120.841 121.223 0.032 0.000 2.102 43 L HA -0.041 4.299 4.340 -0.000 0.000 0.202 43 L C 2.122 179.021 176.870 0.048 0.000 1.076 43 L CA 1.268 56.130 54.840 0.036 0.000 0.761 43 L CB 0.202 42.283 42.059 0.037 0.000 0.921 43 L HN 0.223 nan 8.230 nan 0.000 0.444 44 E N -0.276 119.955 120.200 0.050 0.000 2.338 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 44 E C 1.857 178.494 176.600 0.062 0.000 1.007 44 E CA 0.759 57.197 56.400 0.062 0.000 0.849 44 E CB 0.195 29.925 29.700 0.049 0.000 0.774 44 E HN 0.479 nan 8.360 nan 0.000 0.506 45 K N 0.170 120.593 120.400 0.039 0.000 2.166 45 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 45 K C 1.787 178.420 176.600 0.055 0.000 1.052 45 K CA 0.587 56.887 56.287 0.021 0.000 0.969 45 K CB 0.365 32.866 32.500 0.002 0.000 0.761 45 K HN -0.067 nan 8.250 nan 0.000 0.459 46 E N 0.065 120.300 120.200 0.057 0.000 2.340 46 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 46 E C 0.803 177.445 176.600 0.069 0.000 0.961 46 E CA 0.377 56.812 56.400 0.058 0.000 0.905 46 E CB 0.555 30.276 29.700 0.034 0.000 0.884 46 E HN 0.064 nan 8.360 nan 0.000 0.491 47 L N 1.188 122.454 121.223 0.071 0.000 2.783 47 L HA 0.062 4.402 4.340 -0.000 0.000 0.236 47 L C 1.209 178.128 176.870 0.082 0.000 1.225 47 L CA 0.197 55.070 54.840 0.056 0.000 1.026 47 L CB -1.223 40.858 42.059 0.036 0.000 1.314 47 L HN 0.135 nan 8.230 nan 0.000 0.489 48 Y N -0.037 120.259 120.300 -0.008 0.000 2.516 48 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 48 Y C 2.534 178.427 175.900 -0.011 0.000 1.131 48 Y CA 1.208 59.301 58.100 -0.012 0.000 1.281 48 Y CB 0.357 38.807 38.460 -0.016 0.000 1.013 48 Y HN 0.199 nan 8.280 nan 0.000 0.554 49 S N -0.142 115.488 115.700 -0.117 0.000 2.383 49 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 49 S C 2.225 176.722 174.600 -0.170 0.000 1.026 49 S CA 1.133 59.231 58.200 -0.169 0.000 0.981 49 S CB -0.583 62.586 63.200 -0.052 0.000 0.818 49 S HN 0.608 nan 8.310 nan 0.000 0.472 50 A N 0.206 122.961 122.820 -0.109 0.000 1.930 50 A HA 0.450 4.770 4.320 -0.000 0.000 0.215 50 A C 1.520 179.043 177.584 -0.101 0.000 1.176 50 A CA 1.009 52.997 52.037 -0.082 0.000 0.632 50 A CB -1.168 17.808 19.000 -0.040 0.000 0.819 50 A HN 1.509 nan 8.150 nan 0.000 0.445 51 G N -0.271 108.456 108.800 -0.121 0.000 2.898 51 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.267 51 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.267 51 G C 0.234 175.116 174.900 -0.030 0.000 1.061 51 G CA 0.106 45.144 45.100 -0.103 0.000 1.230 51 G HN 1.135 nan 8.290 nan 0.000 0.569 52 L N -0.061 121.166 121.223 0.007 0.000 1.902 52 L HA 0.461 4.801 4.340 -0.000 0.000 0.244 52 L C 2.233 179.126 176.870 0.039 0.000 1.047 52 L CA 1.877 56.736 54.840 0.031 0.000 1.218 52 L CB -0.819 41.270 42.059 0.050 0.000 1.076 52 L HN 2.014 nan 8.230 nan 0.000 0.558 53 A N -1.679 121.172 122.820 0.051 0.000 3.569 53 A HA 0.125 4.445 4.320 -0.000 0.000 0.195 53 A C 0.684 178.308 177.584 0.068 0.000 1.297 53 A CA 0.317 52.382 52.037 0.046 0.000 1.174 53 A CB -0.679 18.348 19.000 0.044 0.000 0.811 53 A HN 0.676 nan 8.150 nan 0.000 0.391 54 R N -0.233 120.336 120.500 0.115 0.000 2.643 54 R HA 0.589 4.929 4.340 -0.000 0.000 0.269 54 R C -2.159 174.267 176.300 0.210 0.000 1.037 54 R CA -0.036 56.155 56.100 0.151 0.000 0.894 54 R CB 2.166 32.546 30.300 0.133 0.000 1.238 54 R HN 0.480 nan 8.270 nan 0.000 0.459 55 V N 2.642 122.664 119.914 0.180 0.000 2.376 55 V HA 0.220 4.340 4.120 -0.000 0.000 0.287 55 V C -0.747 175.454 176.094 0.178 0.000 1.015 55 V CA -0.756 61.631 62.300 0.145 0.000 0.834 55 V CB 1.334 33.219 31.823 0.104 0.000 1.001 55 V HN 0.705 nan 8.190 nan 0.000 0.428 56 D N 5.194 125.700 120.400 0.177 0.000 2.428 56 D HA 0.485 5.125 4.640 -0.000 0.000 0.221 56 D C -0.530 175.858 176.300 0.147 0.000 1.123 56 D CA 0.023 54.150 54.000 0.213 0.000 0.869 56 D CB 0.561 41.576 40.800 0.358 0.000 1.032 56 D HN 0.488 nan 8.370 nan 0.000 0.506 57 I N 3.351 124.033 120.570 0.186 0.000 2.389 57 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 57 I C 0.242 176.517 176.117 0.263 0.000 0.999 57 I CA -0.642 60.769 61.300 0.185 0.000 1.129 57 I CB 1.624 39.739 38.000 0.191 0.000 1.288 57 I HN 0.292 nan 8.210 nan 0.000 0.444 58 E N 5.626 125.940 120.200 0.189 0.000 2.339 58 E HA 0.785 5.135 4.350 -0.000 0.000 0.262 58 E C -0.850 175.806 176.600 0.092 0.000 0.934 58 E CA -1.114 55.417 56.400 0.219 0.000 0.802 58 E CB 2.965 32.761 29.700 0.161 0.000 1.275 58 E HN 0.406 nan 8.360 nan 0.000 0.427 59 R N -0.759 119.801 120.500 0.100 0.000 2.712 59 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 59 R C -1.278 175.054 176.300 0.053 0.000 1.032 59 R CA 0.110 56.197 56.100 -0.023 0.000 0.874 59 R CB 1.489 31.621 30.300 -0.280 0.000 1.256 59 R HN 0.596 nan 8.270 nan 0.000 0.468 60 A N 0.360 123.184 122.820 0.008 0.000 1.621 60 A HA 0.580 4.900 4.320 -0.000 0.000 0.212 60 A C -0.732 176.853 177.584 0.001 0.000 1.760 60 A CA 0.693 52.747 52.037 0.028 0.000 1.251 60 A CB 0.596 19.609 19.000 0.022 0.000 1.168 60 A HN 0.695 nan 8.150 nan 0.000 0.463 61 A N 0.432 123.240 122.820 -0.019 0.000 3.307 61 A HA 0.535 4.855 4.320 -0.000 0.000 0.289 61 A C -0.439 177.123 177.584 -0.037 0.000 1.138 61 A CA 0.544 52.566 52.037 -0.026 0.000 0.860 61 A CB -0.082 18.907 19.000 -0.018 0.000 1.318 61 A HN 0.622 nan 8.150 nan 0.000 0.551 62 D N 0.350 120.715 120.400 -0.058 0.000 3.026 62 D HA -0.137 4.503 4.640 -0.000 0.000 0.248 62 D C -0.062 176.207 176.300 -0.052 0.000 1.100 62 D CA 1.266 55.229 54.000 -0.062 0.000 0.855 62 D CB -0.516 40.256 40.800 -0.046 0.000 1.011 62 D HN 0.628 nan 8.370 nan 0.000 0.423 63 N N -0.463 118.201 118.700 -0.060 0.000 2.182 63 N HA 0.011 4.751 4.740 -0.000 0.000 0.262 63 N C -0.360 175.122 175.510 -0.047 0.000 1.063 63 N CA 0.962 53.986 53.050 -0.043 0.000 0.787 63 N CB 0.948 39.418 38.487 -0.028 0.000 1.699 63 N HN 0.178 nan 8.380 nan 0.000 0.616 64 V N 1.939 121.814 119.914 -0.064 0.000 3.625 64 V HA -0.229 3.891 4.120 -0.000 0.000 0.501 64 V C 1.366 177.448 176.094 -0.020 0.000 0.682 64 V CA 0.479 62.742 62.300 -0.061 0.000 2.035 64 V CB -1.678 30.101 31.823 -0.074 0.000 2.457 64 V HN 0.462 nan 8.190 nan 0.000 0.508 65 A N 4.270 127.093 122.820 0.004 0.000 1.832 65 A HA 0.415 4.735 4.320 -0.000 0.000 0.214 65 A C 1.105 178.697 177.584 0.014 0.000 1.204 65 A CA 1.370 53.419 52.037 0.019 0.000 0.606 65 A CB -0.047 18.981 19.000 0.046 0.000 0.849 65 A HN 2.297 nan 8.150 nan 0.000 0.445 66 V N -0.125 119.804 119.914 0.024 0.000 3.480 66 V HA -0.142 3.978 4.120 -0.000 0.000 0.494 66 V C -0.536 175.544 176.094 -0.024 0.000 0.682 66 V CA 0.985 63.290 62.300 0.008 0.000 2.039 66 V CB -1.927 29.895 31.823 -0.002 0.000 2.474 66 V HN 0.772 nan 8.190 nan 0.000 0.505 67 T N 4.836 119.352 114.554 -0.064 0.000 3.160 67 T HA 0.440 4.790 4.350 -0.000 0.000 0.344 67 T C -0.389 174.051 174.700 -0.433 0.000 0.981 67 T CA -0.550 61.435 62.100 -0.192 0.000 1.170 67 T CB 1.329 70.116 68.868 -0.134 0.000 1.016 67 T HN 0.661 nan 8.240 nan 0.000 0.492 68 V N 4.507 124.239 119.914 -0.304 0.000 2.408 68 V HA 0.229 4.349 4.120 -0.000 0.000 0.267 68 V C 0.348 176.264 176.094 -0.298 0.000 1.047 68 V CA -0.654 61.497 62.300 -0.248 0.000 0.937 68 V CB -0.272 31.498 31.823 -0.088 0.000 0.999 68 V HN 0.769 nan 8.190 nan 0.000 0.472 69 H N 4.168 123.254 119.070 0.027 0.000 2.761 69 H HA 0.512 5.068 4.556 -0.000 0.000 0.284 69 H C -0.435 174.900 175.328 0.011 0.000 1.105 69 H CA -0.232 55.828 56.048 0.019 0.000 1.352 69 H CB 1.344 31.119 29.762 0.021 0.000 1.423 69 H HN 0.431 nan 8.280 nan 0.000 0.464 70 V N 1.486 121.448 119.914 0.080 0.000 2.823 70 V HA 0.287 4.407 4.120 -0.000 0.000 0.312 70 V C 1.145 177.256 176.094 0.028 0.000 1.072 70 V CA -0.621 61.703 62.300 0.039 0.000 0.937 70 V CB 1.857 33.685 31.823 0.009 0.000 1.013 70 V HN 0.817 nan 8.190 nan 0.000 0.430 71 A N 2.575 125.401 122.820 0.010 0.000 1.969 71 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 71 A C 0.948 178.528 177.584 -0.007 0.000 1.169 71 A CA 1.145 53.182 52.037 0.000 0.000 0.635 71 A CB -0.106 18.887 19.000 -0.012 0.000 0.810 71 A HN 0.742 nan 8.150 nan 0.000 0.445 72 K N -0.103 120.288 120.400 -0.015 0.000 2.521 72 K HA 0.304 4.624 4.320 -0.000 0.000 0.248 72 K C -2.412 174.179 176.600 -0.016 0.000 0.978 72 K CA -1.681 54.594 56.287 -0.019 0.000 0.947 72 K CB 2.151 34.631 32.500 -0.032 0.000 1.165 72 K HN 0.084 nan 8.250 nan 0.000 0.445 73 P HA 0.002 nan 4.420 nan 0.000 0.234 73 P C 1.126 178.420 177.300 -0.011 0.000 1.175 73 P CA 0.391 63.486 63.100 -0.009 0.000 0.801 73 P CB 0.474 32.172 31.700 -0.003 0.000 0.891 74 G N 0.796 109.589 108.800 -0.011 0.000 2.432 74 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 74 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 74 G C 1.509 176.402 174.900 -0.012 0.000 1.135 74 G CA 0.657 45.751 45.100 -0.011 0.000 0.767 74 G HN 0.174 nan 8.290 nan 0.000 0.550 75 V N 0.704 120.608 119.914 -0.016 0.000 2.548 75 V HA -0.099 4.021 4.120 -0.000 0.000 0.249 75 V C 2.901 178.987 176.094 -0.014 0.000 1.055 75 V CA 1.162 63.452 62.300 -0.017 0.000 1.065 75 V CB -0.008 31.800 31.823 -0.026 0.000 0.681 75 V HN 0.249 nan 8.190 nan 0.000 0.462 76 V N -0.236 119.669 119.914 -0.014 0.000 2.667 76 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 76 V C 2.224 178.312 176.094 -0.010 0.000 1.065 76 V CA 1.265 63.558 62.300 -0.011 0.000 1.083 76 V CB -0.489 31.326 31.823 -0.014 0.000 0.692 76 V HN 0.386 nan 8.190 nan 0.000 0.468 77 I N -0.159 120.405 120.570 -0.009 0.000 2.339 77 I HA 0.284 4.454 4.170 -0.000 0.000 0.245 77 I C 1.394 177.507 176.117 -0.007 0.000 1.096 77 I CA 1.685 62.980 61.300 -0.008 0.000 1.408 77 I CB -1.280 36.716 38.000 -0.007 0.000 1.092 77 I HN 0.498 nan 8.210 nan 0.000 0.423 78 G N 1.876 110.672 108.800 -0.007 0.000 2.526 78 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.250 78 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.250 78 G C 0.069 174.966 174.900 -0.006 0.000 1.289 78 G CA -0.312 44.784 45.100 -0.006 0.000 0.947 78 G HN 0.485 nan 8.290 nan 0.000 0.517 79 R N 0.733 121.230 120.500 -0.005 0.000 3.247 79 R HA 0.495 4.835 4.340 -0.000 0.000 0.212 79 R C 1.333 177.631 176.300 -0.004 0.000 1.604 79 R CA 0.671 56.768 56.100 -0.004 0.000 1.279 79 R CB -0.134 30.164 30.300 -0.004 0.000 1.277 79 R HN 2.569 nan 8.270 nan 0.000 0.669 80 G N 0.922 109.720 108.800 -0.004 0.000 3.079 80 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 80 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 80 G C 0.528 175.426 174.900 -0.004 0.000 1.335 80 G CA -0.258 44.840 45.100 -0.003 0.000 0.822 80 G HN 1.128 nan 8.290 nan 0.000 0.545 81 G N 0.154 108.952 108.800 -0.004 0.000 4.713 81 G HA2 0.544 4.504 3.960 -0.000 0.000 0.227 81 G HA3 0.544 4.504 3.960 -0.000 0.000 0.227 81 G C 0.269 175.167 174.900 -0.003 0.000 2.776 81 G CA 1.118 46.216 45.100 -0.004 0.000 0.692 81 G HN 1.118 nan 8.290 nan 0.000 0.221 82 E N -0.168 120.031 120.200 -0.003 0.000 2.102 82 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 82 E C 2.089 178.688 176.600 -0.003 0.000 0.971 82 E CA 0.462 56.861 56.400 -0.003 0.000 0.821 82 E CB 0.098 29.797 29.700 -0.002 0.000 0.777 82 E HN 0.169 nan 8.360 nan 0.000 0.460 83 R N 0.681 121.179 120.500 -0.003 0.000 2.119 83 R HA 0.218 4.558 4.340 -0.000 0.000 0.222 83 R C 1.978 178.276 176.300 -0.004 0.000 1.088 83 R CA 0.803 56.902 56.100 -0.003 0.000 0.984 83 R CB -0.411 29.887 30.300 -0.004 0.000 0.884 83 R HN 0.405 nan 8.270 nan 0.000 0.447 84 I N 0.229 120.796 120.570 -0.005 0.000 3.444 84 I HA -0.084 4.086 4.170 -0.000 0.000 0.287 84 I C 1.601 177.715 176.117 -0.005 0.000 1.302 84 I CA 0.505 61.801 61.300 -0.006 0.000 1.368 84 I CB 0.017 38.013 38.000 -0.007 0.000 1.048 84 I HN 0.083 nan 8.210 nan 0.000 0.487 85 R N -0.199 120.299 120.500 -0.004 0.000 2.087 85 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 85 R C 1.871 178.169 176.300 -0.003 0.000 1.137 85 R CA 1.525 57.622 56.100 -0.004 0.000 1.022 85 R CB -0.744 29.554 30.300 -0.003 0.000 0.920 85 R HN 0.135 nan 8.270 nan 0.000 0.451 86 V N 1.650 121.563 119.914 -0.002 0.000 2.343 86 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 86 V C 2.229 178.323 176.094 -0.000 0.000 1.051 86 V CA 1.780 64.080 62.300 -0.001 0.000 1.036 86 V CB -0.517 31.306 31.823 0.001 0.000 0.654 86 V HN 0.251 nan 8.190 nan 0.000 0.451 87 L N -0.586 120.637 121.223 -0.000 0.000 2.217 87 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 87 L C 2.599 179.468 176.870 -0.002 0.000 1.107 87 L CA 1.255 56.095 54.840 0.001 0.000 0.783 87 L CB -0.500 41.560 42.059 0.001 0.000 0.919 87 L HN 0.184 nan 8.230 nan 0.000 0.442 88 R N -0.120 120.378 120.500 -0.004 0.000 2.236 88 R HA -0.107 4.233 4.340 -0.000 0.000 0.208 88 R C 2.130 178.427 176.300 -0.005 0.000 1.036 88 R CA 0.621 56.718 56.100 -0.005 0.000 1.001 88 R CB 0.210 30.506 30.300 -0.006 0.000 0.896 88 R HN 0.392 nan 8.270 nan 0.000 0.464 89 E N 0.211 120.408 120.200 -0.004 0.000 2.079 89 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 89 E C 1.198 177.796 176.600 -0.003 0.000 0.961 89 E CA 0.277 56.675 56.400 -0.004 0.000 0.823 89 E CB 0.194 29.892 29.700 -0.003 0.000 0.789 89 E HN 0.209 nan 8.360 nan 0.000 0.459 90 E N 0.999 121.198 120.200 -0.002 0.000 2.273 90 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 90 E C 2.224 178.823 176.600 -0.001 0.000 1.002 90 E CA 0.812 57.212 56.400 -0.000 0.000 0.828 90 E CB -0.111 29.590 29.700 0.002 0.000 0.747 90 E HN 0.375 nan 8.360 nan 0.000 0.491 91 L N -0.327 120.895 121.223 -0.002 0.000 2.217 91 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 91 L C 2.146 179.011 176.870 -0.008 0.000 1.107 91 L CA 1.235 56.072 54.840 -0.004 0.000 0.783 91 L CB -0.085 41.971 42.059 -0.005 0.000 0.919 91 L HN -0.048 nan 8.230 nan 0.000 0.442 92 A N -0.678 122.137 122.820 -0.008 0.000 2.169 92 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 92 A C 2.144 179.723 177.584 -0.010 0.000 1.153 92 A CA 0.592 52.623 52.037 -0.010 0.000 0.756 92 A CB -0.200 18.794 19.000 -0.010 0.000 0.813 92 A HN 0.321 nan 8.150 nan 0.000 0.471 93 K N -0.686 119.710 120.400 -0.007 0.000 2.202 93 K HA 0.181 4.501 4.320 -0.000 0.000 0.201 93 K C 1.812 178.409 176.600 -0.005 0.000 1.051 93 K CA 0.501 56.785 56.287 -0.006 0.000 0.977 93 K CB -0.396 32.102 32.500 -0.003 0.000 0.792 93 K HN 0.507 nan 8.250 nan 0.000 0.469 94 L N 1.513 122.734 121.223 -0.003 0.000 2.072 94 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 94 L C 0.871 177.739 176.870 -0.005 0.000 1.079 94 L CA 1.091 55.931 54.840 -0.001 0.000 0.752 94 L CB 0.089 42.150 42.059 0.003 0.000 0.906 94 L HN 0.168 nan 8.230 nan 0.000 0.436 95 T N -3.548 111.000 114.554 -0.010 0.000 2.824 95 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 95 T C 0.525 175.212 174.700 -0.021 0.000 0.993 95 T CA -0.288 61.801 62.100 -0.018 0.000 0.967 95 T CB 1.626 70.479 68.868 -0.025 0.000 0.960 95 T HN 0.134 nan 8.240 nan 0.000 0.441 96 G N 2.247 111.032 108.800 -0.025 0.000 3.375 96 G HA2 0.205 4.165 3.960 -0.000 0.000 0.247 96 G HA3 0.205 4.165 3.960 -0.000 0.000 0.247 96 G C 0.856 175.738 174.900 -0.029 0.000 1.343 96 G CA -0.463 44.622 45.100 -0.025 0.000 1.368 96 G HN 0.681 nan 8.290 nan 0.000 0.549 97 K N 0.429 120.810 120.400 -0.032 0.000 2.380 97 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 97 K C 0.799 177.379 176.600 -0.034 0.000 1.201 97 K CA 0.145 56.408 56.287 -0.039 0.000 0.916 97 K CB 0.115 32.582 32.500 -0.054 0.000 1.187 97 K HN 0.541 nan 8.250 nan 0.000 0.498 98 N N 1.397 120.080 118.700 -0.028 0.000 4.054 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.317 98 N C -0.589 174.907 175.510 -0.024 0.000 2.176 98 N CA 0.761 53.797 53.050 -0.023 0.000 3.071 98 N CB -0.768 37.708 38.487 -0.018 0.000 0.268 98 N HN 0.025 nan 8.380 nan 0.000 0.822 99 V N -0.407 119.495 119.914 -0.020 0.000 3.141 99 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 99 V C 0.050 176.136 176.094 -0.014 0.000 1.157 99 V CA -0.235 62.054 62.300 -0.019 0.000 1.041 99 V CB 1.726 33.536 31.823 -0.020 0.000 1.071 99 V HN 1.272 nan 8.190 nan 0.000 0.441 100 A N 3.263 126.076 122.820 -0.012 0.000 2.276 100 A HA 0.720 5.040 4.320 -0.000 0.000 0.300 100 A C -0.459 177.118 177.584 -0.010 0.000 1.235 100 A CA -0.496 51.535 52.037 -0.009 0.000 0.867 100 A CB 0.405 19.401 19.000 -0.007 0.000 1.137 100 A HN 1.220 nan 8.150 nan 0.000 0.527 101 L N 3.763 124.979 121.223 -0.011 0.000 2.278 101 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 101 L C -0.800 176.059 176.870 -0.018 0.000 1.072 101 L CA -0.354 54.477 54.840 -0.015 0.000 0.819 101 L CB 0.360 42.411 42.059 -0.013 0.000 1.176 101 L HN 0.683 nan 8.230 nan 0.000 0.435 102 N N 4.456 123.140 118.700 -0.028 0.000 2.399 102 N HA 0.403 5.143 4.740 -0.000 0.000 0.280 102 N C -1.087 174.391 175.510 -0.054 0.000 1.008 102 N CA -0.392 52.639 53.050 -0.032 0.000 0.894 102 N CB 2.329 40.799 38.487 -0.028 0.000 1.273 102 N HN 0.168 nan 8.380 nan 0.000 0.486 103 V N 1.751 121.641 119.914 -0.039 0.000 2.483 103 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 103 V C -0.067 176.010 176.094 -0.028 0.000 1.035 103 V CA -0.692 61.582 62.300 -0.044 0.000 0.896 103 V CB 1.705 33.512 31.823 -0.025 0.000 0.986 103 V HN 0.494 nan 8.190 nan 0.000 0.447 104 Q N 2.172 121.955 119.800 -0.028 0.000 2.304 104 Q HA 0.384 4.724 4.340 -0.000 0.000 0.270 104 Q C -0.792 175.239 176.000 0.053 0.000 1.035 104 Q CA -0.524 55.296 55.803 0.029 0.000 0.781 104 Q CB 3.000 31.789 28.738 0.085 0.000 1.261 104 Q HN 0.818 nan 8.270 nan 0.000 0.444 105 E N 2.108 122.333 120.200 0.042 0.000 2.324 105 E HA 0.175 4.525 4.350 -0.000 0.000 0.271 105 E C -0.627 176.002 176.600 0.048 0.000 1.028 105 E CA -0.294 56.128 56.400 0.035 0.000 0.890 105 E CB 0.820 30.532 29.700 0.019 0.000 1.004 105 E HN 0.284 nan 8.360 nan 0.000 0.431 106 V N 4.739 124.681 119.914 0.046 0.000 3.051 106 V HA -0.091 4.029 4.120 -0.000 0.000 0.306 106 V C 1.132 177.235 176.094 0.016 0.000 1.083 106 V CA -0.143 62.179 62.300 0.037 0.000 1.104 106 V CB 1.398 33.241 31.823 0.034 0.000 1.027 106 V HN 0.844 nan 8.190 nan 0.000 0.483 107 Q N 1.666 121.474 119.800 0.015 0.000 1.993 107 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 107 Q C 0.487 176.486 176.000 -0.001 0.000 0.984 107 Q CA 1.706 57.512 55.803 0.004 0.000 0.837 107 Q CB -0.093 28.641 28.738 -0.006 0.000 0.902 107 Q HN 0.741 nan 8.270 nan 0.000 0.423 108 N N -1.840 116.857 118.700 -0.004 0.000 2.452 108 N HA 0.164 4.904 4.740 -0.000 0.000 0.277 108 N C -2.588 172.916 175.510 -0.009 0.000 1.078 108 N CA -1.333 51.713 53.050 -0.007 0.000 0.947 108 N CB 1.911 40.392 38.487 -0.009 0.000 1.655 108 N HN -0.217 nan 8.380 nan 0.000 0.490 109 P HA 0.032 nan 4.420 nan 0.000 0.237 109 P C 0.172 177.461 177.300 -0.018 0.000 1.178 109 P CA 0.706 63.797 63.100 -0.014 0.000 0.766 109 P CB 0.538 32.227 31.700 -0.018 0.000 0.876 110 N N -0.031 118.660 118.700 -0.016 0.000 2.354 110 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 110 N C 1.774 177.275 175.510 -0.014 0.000 1.021 110 N CA 0.718 53.759 53.050 -0.016 0.000 0.887 110 N CB -0.679 37.800 38.487 -0.013 0.000 0.974 110 N HN 0.240 nan 8.380 nan 0.000 0.437 111 L N -0.228 120.986 121.223 -0.015 0.000 2.217 111 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 111 L C 0.457 177.315 176.870 -0.019 0.000 1.107 111 L CA 0.454 55.284 54.840 -0.016 0.000 0.783 111 L CB -0.233 41.814 42.059 -0.020 0.000 0.919 111 L HN -0.111 nan 8.230 nan 0.000 0.442 112 S N -0.161 115.526 115.700 -0.022 0.000 2.537 112 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 112 S C 0.924 175.501 174.600 -0.040 0.000 1.272 112 S CA -0.073 58.111 58.200 -0.027 0.000 1.050 112 S CB 2.000 65.188 63.200 -0.020 0.000 0.961 112 S HN 0.243 nan 8.310 nan 0.000 0.496 113 A N 4.512 127.297 122.820 -0.057 0.000 1.956 113 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 113 A C -0.893 176.605 177.584 -0.143 0.000 1.188 113 A CA 0.392 52.368 52.037 -0.101 0.000 0.675 113 A CB -1.372 17.552 19.000 -0.126 0.000 0.845 113 A HN 0.574 nan 8.150 nan 0.000 0.455 114 P HA -0.031 nan 4.420 nan 0.000 0.234 114 P C 1.045 178.296 177.300 -0.081 0.000 1.167 114 P CA 0.728 63.753 63.100 -0.125 0.000 0.763 114 P CB 0.043 31.700 31.700 -0.072 0.000 0.835 115 L N -2.091 119.096 121.223 -0.060 0.000 2.316 115 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 115 L C 2.097 178.941 176.870 -0.043 0.000 1.070 115 L CA 0.548 55.364 54.840 -0.040 0.000 0.820 115 L CB -0.438 41.605 42.059 -0.027 0.000 0.992 115 L HN -0.201 nan 8.230 nan 0.000 0.466 116 V N 0.224 120.107 119.914 -0.052 0.000 2.548 116 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 116 V C 2.695 178.756 176.094 -0.055 0.000 1.055 116 V CA 1.567 63.840 62.300 -0.045 0.000 1.065 116 V CB -0.522 31.276 31.823 -0.042 0.000 0.681 116 V HN 0.417 nan 8.190 nan 0.000 0.462 117 A N -0.974 121.793 122.820 -0.088 0.000 1.933 117 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 117 A C 2.209 179.733 177.584 -0.100 0.000 1.175 117 A CA 1.781 53.753 52.037 -0.108 0.000 0.628 117 A CB -0.413 18.486 19.000 -0.168 0.000 0.814 117 A HN 0.569 nan 8.150 nan 0.000 0.444 118 Q N -1.096 118.654 119.800 -0.083 0.000 2.020 118 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 118 Q C 2.389 178.385 176.000 -0.006 0.000 0.982 118 Q CA 1.741 57.518 55.803 -0.044 0.000 0.838 118 Q CB -0.197 28.541 28.738 -0.000 0.000 0.899 118 Q HN 0.587 nan 8.270 nan 0.000 0.423 119 R N 0.339 120.836 120.500 -0.006 0.000 2.119 119 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 119 R C 1.889 178.209 176.300 0.034 0.000 1.146 119 R CA 1.862 57.969 56.100 0.012 0.000 0.962 119 R CB -0.704 29.595 30.300 -0.002 0.000 0.863 119 R HN 0.128 nan 8.270 nan 0.000 0.442 120 V N 0.324 120.247 119.914 0.015 0.000 2.346 120 V HA -0.032 4.088 4.120 -0.000 0.000 0.244 120 V C 2.383 178.493 176.094 0.026 0.000 1.037 120 V CA 1.654 63.974 62.300 0.034 0.000 1.029 120 V CB -0.941 30.892 31.823 0.017 0.000 0.663 120 V HN 0.535 nan 8.190 nan 0.000 0.454 121 A N -0.185 122.623 122.820 -0.020 0.000 1.940 121 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 121 A C 2.150 179.711 177.584 -0.039 0.000 1.176 121 A CA 1.937 53.943 52.037 -0.051 0.000 0.631 121 A CB -0.439 18.490 19.000 -0.119 0.000 0.814 121 A HN 0.639 nan 8.150 nan 0.000 0.446 122 E N -0.715 119.484 120.200 -0.001 0.000 2.152 122 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 122 E C 2.188 178.801 176.600 0.023 0.000 0.983 122 E CA 0.846 57.260 56.400 0.023 0.000 0.818 122 E CB -0.129 29.626 29.700 0.092 0.000 0.758 122 E HN 0.715 nan 8.360 nan 0.000 0.467 123 Q N 0.335 120.184 119.800 0.083 0.000 2.167 123 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 123 Q C 2.153 178.116 176.000 -0.062 0.000 0.970 123 Q CA 0.877 56.792 55.803 0.186 0.000 0.855 123 Q CB 0.005 28.982 28.738 0.398 0.000 0.911 123 Q HN 0.345 nan 8.270 nan 0.000 0.438 124 I N 1.034 121.586 120.570 -0.029 0.000 2.454 124 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 124 I C 1.859 177.879 176.117 -0.161 0.000 1.156 124 I CA 0.843 62.098 61.300 -0.075 0.000 1.433 124 I CB -0.207 37.777 38.000 -0.028 0.000 1.082 124 I HN 0.141 nan 8.210 nan 0.000 0.432 125 E N 1.107 121.213 120.200 -0.156 0.000 2.268 125 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 125 E C 1.757 178.228 176.600 -0.216 0.000 0.995 125 E CA 0.858 57.161 56.400 -0.163 0.000 0.836 125 E CB -0.130 29.505 29.700 -0.109 0.000 0.763 125 E HN 0.565 nan 8.360 nan 0.000 0.491 126 R N 0.251 120.533 120.500 -0.363 0.000 2.362 126 R HA 0.210 4.550 4.340 -0.000 0.000 0.227 126 R C -0.321 175.520 176.300 -0.766 0.000 0.905 126 R CA -0.207 55.586 56.100 -0.512 0.000 1.067 126 R CB 0.367 30.359 30.300 -0.514 0.000 1.078 126 R HN -0.031 nan 8.270 nan 0.000 0.516 127 R N 0.549 120.682 120.500 -0.613 0.000 2.650 127 R HA -0.150 4.190 4.340 -0.000 0.000 0.315 127 R C -1.296 174.781 176.300 -0.372 0.000 0.986 127 R CA 0.345 56.231 56.100 -0.357 0.000 0.744 127 R CB -1.556 28.652 30.300 -0.153 0.000 2.072 127 R HN 0.007 nan 8.270 nan 0.000 0.477 128 F N 0.126 120.100 119.950 0.040 0.000 2.639 128 F HA 0.651 5.178 4.527 -0.000 0.000 0.339 128 F C 0.865 176.687 175.800 0.036 0.000 1.071 128 F CA -1.261 56.757 58.000 0.031 0.000 0.994 128 F CB 0.775 39.787 39.000 0.020 0.000 1.341 128 F HN 0.322 nan 8.300 nan 0.000 0.498 129 A N 0.898 123.868 122.820 0.251 0.000 2.500 129 A HA 0.370 4.690 4.320 -0.000 0.000 0.285 129 A C 0.845 178.511 177.584 0.136 0.000 1.183 129 A CA -0.149 51.973 52.037 0.141 0.000 0.851 129 A CB -0.690 18.364 19.000 0.090 0.000 1.091 129 A HN 0.660 nan 8.150 nan 0.000 0.521 130 V N 4.173 124.160 119.914 0.122 0.000 2.427 130 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 130 V C 2.603 178.744 176.094 0.079 0.000 1.051 130 V CA 2.231 64.596 62.300 0.108 0.000 1.048 130 V CB -0.939 30.946 31.823 0.103 0.000 0.666 130 V HN 1.034 nan 8.190 nan 0.000 0.456 131 R N 0.374 120.915 120.500 0.069 0.000 2.083 131 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 131 R C 2.554 178.876 176.300 0.036 0.000 1.137 131 R CA 1.996 58.128 56.100 0.053 0.000 0.951 131 R CB -0.302 30.029 30.300 0.052 0.000 0.851 131 R HN 0.381 nan 8.270 nan 0.000 0.434 132 R N -0.182 120.340 120.500 0.036 0.000 2.092 132 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 132 R C 2.049 178.354 176.300 0.009 0.000 1.119 132 R CA 1.279 57.389 56.100 0.016 0.000 0.970 132 R CB -0.213 30.095 30.300 0.013 0.000 0.864 132 R HN 0.341 nan 8.270 nan 0.000 0.440 133 A N 0.485 123.324 122.820 0.031 0.000 2.067 133 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 133 A C 1.872 179.468 177.584 0.020 0.000 1.158 133 A CA 0.915 52.970 52.037 0.029 0.000 0.661 133 A CB -0.221 18.833 19.000 0.091 0.000 0.801 133 A HN 0.247 nan 8.150 nan 0.000 0.452 134 I N -0.389 120.193 120.570 0.021 0.000 2.277 134 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 134 I C 2.295 178.400 176.117 -0.019 0.000 1.094 134 I CA 1.423 62.726 61.300 0.005 0.000 1.393 134 I CB -0.194 37.813 38.000 0.013 0.000 1.078 134 I HN 0.186 nan 8.210 nan 0.000 0.417 135 K N -0.148 120.239 120.400 -0.022 0.000 2.097 135 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 135 K C 2.101 178.682 176.600 -0.032 0.000 1.049 135 K CA 1.326 57.592 56.287 -0.035 0.000 0.933 135 K CB -0.107 32.375 32.500 -0.030 0.000 0.717 135 K HN 0.417 nan 8.250 nan 0.000 0.442 136 Q N -0.276 119.508 119.800 -0.027 0.000 2.079 136 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 136 Q C 2.075 178.059 176.000 -0.028 0.000 0.974 136 Q CA 1.483 57.267 55.803 -0.031 0.000 0.840 136 Q CB -0.064 28.651 28.738 -0.039 0.000 0.898 136 Q HN 0.313 nan 8.270 nan 0.000 0.430 137 A N 0.135 122.942 122.820 -0.023 0.000 1.897 137 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 137 A C 2.310 179.880 177.584 -0.022 0.000 1.181 137 A CA 0.912 52.937 52.037 -0.020 0.000 0.620 137 A CB -0.599 18.392 19.000 -0.014 0.000 0.821 137 A HN 0.193 nan 8.150 nan 0.000 0.443 138 V N 0.213 120.110 119.914 -0.028 0.000 2.332 138 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 138 V C 2.794 178.871 176.094 -0.027 0.000 1.055 138 V CA 2.144 64.424 62.300 -0.033 0.000 1.038 138 V CB -0.703 31.084 31.823 -0.060 0.000 0.651 138 V HN 0.543 nan 8.190 nan 0.000 0.450 139 Q N -0.271 119.512 119.800 -0.029 0.000 1.993 139 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 139 Q C 2.471 178.460 176.000 -0.017 0.000 0.984 139 Q CA 1.619 57.408 55.803 -0.023 0.000 0.837 139 Q CB -0.458 28.265 28.738 -0.025 0.000 0.902 139 Q HN 0.500 nan 8.270 nan 0.000 0.423 140 R N 0.346 120.834 120.500 -0.019 0.000 2.200 140 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 140 R C 2.128 178.421 176.300 -0.013 0.000 1.127 140 R CA 0.751 56.840 56.100 -0.017 0.000 0.989 140 R CB 0.084 30.371 30.300 -0.021 0.000 0.869 140 R HN 0.085 nan 8.270 nan 0.000 0.459 141 V N 0.586 120.494 119.914 -0.011 0.000 2.273 141 V HA -0.236 3.884 4.120 -0.000 0.000 0.242 141 V C 2.226 178.323 176.094 0.005 0.000 1.035 141 V CA 1.734 64.032 62.300 -0.004 0.000 1.013 141 V CB -0.307 31.516 31.823 -0.001 0.000 0.652 141 V HN 0.333 nan 8.190 nan 0.000 0.452 142 M N 0.266 119.870 119.600 0.007 0.000 2.200 142 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 142 M C 1.944 178.250 176.300 0.010 0.000 1.066 142 M CA 1.869 57.178 55.300 0.016 0.000 1.127 142 M CB -0.678 31.931 32.600 0.015 0.000 1.379 142 M HN 0.366 nan 8.290 nan 0.000 0.420 143 E N -0.068 120.133 120.200 0.001 0.000 2.038 143 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 143 E C 0.446 177.046 176.600 -0.000 0.000 1.000 143 E CA 1.439 57.838 56.400 -0.001 0.000 0.803 143 E CB -0.149 29.547 29.700 -0.007 0.000 0.750 143 E HN 0.641 nan 8.360 nan 0.000 0.448 144 S N 0.013 115.711 115.700 -0.002 0.000 4.069 144 S HA 0.375 4.845 4.470 -0.000 0.000 0.192 144 S C 0.227 174.826 174.600 -0.001 0.000 1.441 144 S CA -0.021 58.177 58.200 -0.003 0.000 0.994 144 S CB 0.106 63.302 63.200 -0.007 0.000 1.456 144 S HN 0.449 nan 8.310 nan 0.000 0.458 145 G N 0.246 109.047 108.800 0.003 0.000 2.694 145 G HA2 0.364 4.324 3.960 -0.000 0.000 0.247 145 G HA3 0.364 4.324 3.960 -0.000 0.000 0.247 145 G C -0.110 174.794 174.900 0.007 0.000 0.989 145 G CA -0.303 44.799 45.100 0.004 0.000 1.252 145 G HN 1.732 nan 8.290 nan 0.000 0.483 146 A N 2.025 124.857 122.820 0.020 0.000 2.564 146 A HA 0.890 5.210 4.320 -0.000 0.000 0.291 146 A C 0.535 178.159 177.584 0.067 0.000 1.102 146 A CA -0.131 51.926 52.037 0.034 0.000 0.660 146 A CB 0.864 19.887 19.000 0.039 0.000 1.283 146 A HN 0.468 nan 8.150 nan 0.000 0.430 147 K N -0.158 120.315 120.400 0.122 0.000 2.358 147 K HA 0.411 4.731 4.320 -0.000 0.000 0.200 147 K C 0.567 177.306 176.600 0.232 0.000 1.030 147 K CA 0.980 57.398 56.287 0.218 0.000 1.097 147 K CB 1.184 33.918 32.500 0.389 0.000 0.862 147 K HN 1.312 nan 8.250 nan 0.000 0.534 148 G N 0.078 108.989 108.800 0.184 0.000 2.322 148 G HA2 0.539 4.499 3.960 -0.000 0.000 0.295 148 G HA3 0.539 4.499 3.960 -0.000 0.000 0.295 148 G C -1.869 173.097 174.900 0.110 0.000 1.369 148 G CA -0.215 44.964 45.100 0.132 0.000 0.821 148 G HN 0.096 nan 8.290 nan 0.000 0.536 149 A N 0.017 122.883 122.820 0.075 0.000 2.512 149 A HA 0.781 5.101 4.320 -0.000 0.000 0.294 149 A C -1.026 176.581 177.584 0.038 0.000 1.054 149 A CA -0.402 51.671 52.037 0.060 0.000 0.756 149 A CB 1.782 20.794 19.000 0.021 0.000 1.293 149 A HN 0.831 nan 8.150 nan 0.000 0.395 150 K N 2.128 122.587 120.400 0.099 0.000 2.507 150 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 150 K C -1.851 174.839 176.600 0.150 0.000 0.943 150 K CA -0.443 55.902 56.287 0.096 0.000 0.794 150 K CB 2.179 34.789 32.500 0.184 0.000 1.188 150 K HN 0.525 nan 8.250 nan 0.000 0.428 151 V N 5.873 125.820 119.914 0.055 0.000 2.531 151 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 151 V C -0.554 175.612 176.094 0.119 0.000 1.034 151 V CA -0.773 61.571 62.300 0.072 0.000 0.865 151 V CB 1.695 33.524 31.823 0.010 0.000 0.995 151 V HN 0.667 nan 8.190 nan 0.000 0.424 152 I N 5.235 125.929 120.570 0.206 0.000 2.382 152 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 152 I C -0.360 175.871 176.117 0.191 0.000 1.007 152 I CA -0.760 60.691 61.300 0.252 0.000 1.142 152 I CB 1.831 40.040 38.000 0.349 0.000 1.289 152 I HN 0.292 nan 8.210 nan 0.000 0.453 153 V N 4.604 124.614 119.914 0.160 0.000 2.509 153 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 153 V C 0.427 176.607 176.094 0.142 0.000 1.047 153 V CA -0.495 61.885 62.300 0.134 0.000 0.952 153 V CB 1.441 33.329 31.823 0.108 0.000 0.988 153 V HN 0.847 nan 8.190 nan 0.000 0.469 154 S N 2.573 118.355 115.700 0.136 0.000 2.566 154 S HA 0.798 5.268 4.470 -0.000 0.000 0.324 154 S C 0.143 174.810 174.600 0.112 0.000 1.081 154 S CA -0.077 58.198 58.200 0.126 0.000 1.105 154 S CB 0.907 64.186 63.200 0.132 0.000 0.981 154 S HN 2.102 nan 8.310 nan 0.000 0.464 155 G N 2.749 111.610 108.800 0.101 0.000 2.731 155 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 155 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 155 G C -0.109 174.863 174.900 0.120 0.000 1.395 155 G CA -0.720 44.438 45.100 0.098 0.000 0.870 155 G HN 1.198 nan 8.290 nan 0.000 0.591 156 R N -1.408 119.164 120.500 0.120 0.000 3.209 156 R HA -0.185 4.155 4.340 -0.000 0.000 0.252 156 R C 0.399 176.802 176.300 0.171 0.000 0.958 156 R CA 1.375 57.576 56.100 0.169 0.000 0.651 156 R CB -2.076 28.435 30.300 0.351 0.000 1.142 156 R HN 0.823 nan 8.270 nan 0.000 0.441 157 I N 0.156 120.774 120.570 0.081 0.000 2.304 157 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 157 I C 1.528 177.649 176.117 0.007 0.000 1.018 157 I CA 0.851 62.194 61.300 0.071 0.000 1.260 157 I CB 1.437 39.478 38.000 0.069 0.000 1.390 157 I HN 0.578 nan 8.210 nan 0.000 0.475 158 G N 4.380 113.185 108.800 0.008 0.000 2.241 158 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 158 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 158 G C 0.992 175.778 174.900 -0.189 0.000 0.998 158 G CA 0.019 45.093 45.100 -0.043 0.000 0.621 158 G HN 1.443 nan 8.290 nan 0.000 0.519 159 G N -0.635 107.907 108.800 -0.430 0.000 2.218 159 G HA2 0.270 4.230 3.960 -0.000 0.000 0.216 159 G HA3 0.270 4.230 3.960 -0.000 0.000 0.216 159 G C 1.030 175.651 174.900 -0.466 0.000 0.994 159 G CA 1.085 45.688 45.100 -0.829 0.000 0.637 159 G HN 2.327 nan 8.290 nan 0.000 0.505 160 A N 0.568 123.240 122.820 -0.246 0.000 2.587 160 A HA 0.420 4.740 4.320 -0.000 0.000 0.235 160 A C 1.196 178.709 177.584 -0.118 0.000 1.044 160 A CA 1.603 53.558 52.037 -0.138 0.000 0.754 160 A CB 0.022 18.976 19.000 -0.078 0.000 0.968 160 A HN 0.642 nan 8.150 nan 0.000 0.509 161 E N 0.162 120.315 120.200 -0.079 0.000 2.233 161 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 161 E C 0.885 177.470 176.600 -0.024 0.000 1.004 161 E CA 1.227 57.599 56.400 -0.047 0.000 0.819 161 E CB 0.142 29.825 29.700 -0.029 0.000 0.738 161 E HN 0.665 nan 8.360 nan 0.000 0.478 162 Q N -0.498 119.288 119.800 -0.023 0.000 2.301 162 Q HA 0.501 4.841 4.340 -0.000 0.000 0.267 162 Q C -1.459 174.542 176.000 0.002 0.000 1.035 162 Q CA -0.489 55.312 55.803 -0.004 0.000 0.856 162 Q CB 1.944 30.681 28.738 -0.002 0.000 1.337 162 Q HN 0.092 nan 8.270 nan 0.000 0.450 163 A N 3.628 126.461 122.820 0.021 0.000 2.274 163 A HA 0.632 4.952 4.320 -0.000 0.000 0.309 163 A C -0.330 177.278 177.584 0.039 0.000 1.226 163 A CA -0.535 51.525 52.037 0.038 0.000 0.853 163 A CB 0.412 19.445 19.000 0.056 0.000 1.146 163 A HN 0.770 nan 8.150 nan 0.000 0.518 164 R N 0.717 121.244 120.500 0.045 0.000 2.919 164 R HA 0.809 5.149 4.340 -0.000 0.000 0.260 164 R C -1.109 175.232 176.300 0.069 0.000 1.067 164 R CA -0.598 55.531 56.100 0.049 0.000 1.003 164 R CB 1.237 31.561 30.300 0.040 0.000 1.192 164 R HN 0.363 nan 8.270 nan 0.000 0.488 165 T N 1.032 115.631 114.554 0.074 0.000 2.794 165 T HA 0.204 4.554 4.350 -0.000 0.000 0.280 165 T C -0.892 173.887 174.700 0.131 0.000 0.987 165 T CA -0.451 61.710 62.100 0.101 0.000 0.993 165 T CB 1.434 70.357 68.868 0.092 0.000 0.939 165 T HN 0.581 nan 8.240 nan 0.000 0.449 166 E N 1.959 122.253 120.200 0.156 0.000 2.242 166 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 166 E C -1.590 175.182 176.600 0.287 0.000 1.002 166 E CA -0.716 55.794 56.400 0.183 0.000 0.841 166 E CB 0.945 30.724 29.700 0.132 0.000 1.109 166 E HN 0.661 nan 8.360 nan 0.000 0.394 167 W N 3.707 125.041 121.300 0.056 0.000 3.615 167 W HA 0.653 5.313 4.660 -0.000 0.000 0.319 167 W C -2.070 174.480 176.519 0.052 0.000 1.172 167 W CA -0.250 57.132 57.345 0.061 0.000 1.240 167 W CB 1.140 30.633 29.460 0.054 0.000 1.313 167 W HN 0.668 nan 8.180 nan 0.000 0.487 168 A N 3.935 126.335 122.820 -0.701 0.000 2.513 168 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 168 A C -1.709 175.431 177.584 -0.741 0.000 1.052 168 A CA -0.155 51.431 52.037 -0.752 0.000 0.714 168 A CB 0.935 19.757 19.000 -0.296 0.000 1.279 168 A HN 1.652 nan 8.150 nan 0.000 0.397 169 A N 2.114 124.482 122.820 -0.752 0.000 2.455 169 A HA 0.799 5.119 4.320 -0.000 0.000 0.300 169 A C -0.801 176.646 177.584 -0.229 0.000 1.040 169 A CA -0.388 51.403 52.037 -0.411 0.000 0.697 169 A CB 1.325 20.108 19.000 -0.363 0.000 1.265 169 A HN 1.420 nan 8.150 nan 0.000 0.407 170 Q N 1.650 121.378 119.800 -0.120 0.000 2.394 170 Q HA 0.704 5.044 4.340 -0.000 0.000 0.273 170 Q C 0.476 176.459 176.000 -0.030 0.000 1.089 170 Q CA -0.413 55.351 55.803 -0.066 0.000 0.812 170 Q CB 1.889 30.596 28.738 -0.052 0.000 1.353 170 Q HN 2.409 nan 8.270 nan 0.000 0.438 171 G N 2.046 110.834 108.800 -0.019 0.000 2.561 171 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.289 171 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.289 171 G C -0.577 174.305 174.900 -0.030 0.000 1.169 171 G CA 0.063 45.156 45.100 -0.011 0.000 0.980 171 G HN 0.718 nan 8.290 nan 0.000 0.550 172 R N -0.466 120.005 120.500 -0.048 0.000 2.534 172 R HA 0.570 4.910 4.340 -0.000 0.000 0.301 172 R C -0.968 175.237 176.300 -0.158 0.000 0.961 172 R CA -0.425 55.585 56.100 -0.149 0.000 0.871 172 R CB 2.285 32.410 30.300 -0.291 0.000 1.170 172 R HN 0.595 nan 8.270 nan 0.000 0.446 173 V N 2.901 122.733 119.914 -0.137 0.000 2.546 173 V HA 0.198 4.318 4.120 -0.000 0.000 0.260 173 V C -2.360 173.691 176.094 -0.072 0.000 0.933 173 V CA -1.278 60.989 62.300 -0.054 0.000 0.994 173 V CB 0.904 32.765 31.823 0.063 0.000 1.160 173 V HN 0.695 nan 8.190 nan 0.000 0.523 174 P HA 0.451 nan 4.420 nan 0.000 0.273 174 P C 0.707 178.046 177.300 0.064 0.000 1.531 174 P CA -0.194 62.872 63.100 -0.056 0.000 1.027 174 P CB 1.472 33.100 31.700 -0.120 0.000 1.387 175 L N 1.212 122.470 121.223 0.059 0.000 2.291 175 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 175 L C 2.207 179.187 176.870 0.182 0.000 1.120 175 L CA 1.019 55.912 54.840 0.087 0.000 0.799 175 L CB -0.718 41.287 42.059 -0.091 0.000 0.925 175 L HN 0.422 nan 8.230 nan 0.000 0.446 176 H N -0.999 118.118 119.070 0.079 0.000 2.387 176 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 176 H C 1.276 176.750 175.328 0.243 0.000 1.099 176 H CA 1.497 57.590 56.048 0.076 0.000 1.315 176 H CB 0.120 29.884 29.762 0.004 0.000 1.380 176 H HN 0.169 nan 8.280 nan 0.000 0.513 177 T N 0.320 115.072 114.554 0.330 0.000 2.851 177 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 177 T C -0.181 174.631 174.700 0.188 0.000 0.977 177 T CA -0.802 61.447 62.100 0.247 0.000 1.126 177 T CB 0.463 69.422 68.868 0.151 0.000 0.916 177 T HN 0.149 nan 8.240 nan 0.000 0.529 178 L N 6.998 128.275 121.223 0.090 0.000 2.328 178 L HA 0.565 4.905 4.340 -0.000 0.000 0.280 178 L C 0.979 177.752 176.870 -0.162 0.000 1.111 178 L CA 0.450 55.137 54.840 -0.255 0.000 0.909 178 L CB -0.307 41.606 42.059 -0.243 0.000 1.277 178 L HN 0.964 nan 8.230 nan 0.000 0.433 179 R N 3.165 123.571 120.500 -0.156 0.000 1.631 179 R HA -0.125 4.215 4.340 -0.000 0.000 0.311 179 R C 1.152 177.438 176.300 -0.023 0.000 0.222 179 R CA 0.932 56.983 56.100 -0.081 0.000 1.528 179 R CB -1.394 28.883 30.300 -0.039 0.000 1.695 179 R HN 0.550 nan 8.270 nan 0.000 0.203 180 A N 2.104 124.959 122.820 0.058 0.000 2.009 180 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 180 A C 0.737 178.352 177.584 0.052 0.000 1.175 180 A CA 2.037 54.205 52.037 0.217 0.000 0.651 180 A CB -0.622 18.621 19.000 0.405 0.000 0.815 180 A HN 0.733 nan 8.150 nan 0.000 0.459 181 N N -1.892 116.794 118.700 -0.024 0.000 2.883 181 N HA -0.123 4.617 4.740 -0.000 0.000 0.277 181 N C -1.092 174.342 175.510 -0.127 0.000 1.707 181 N CA 0.995 53.974 53.050 -0.119 0.000 1.494 181 N CB -1.175 37.198 38.487 -0.190 0.000 0.821 181 N HN 0.477 nan 8.380 nan 0.000 0.482 182 I N 1.535 122.109 120.570 0.007 0.000 2.607 182 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 182 I C -0.360 175.820 176.117 0.105 0.000 1.129 182 I CA -0.902 60.459 61.300 0.102 0.000 1.042 182 I CB 1.849 40.007 38.000 0.263 0.000 1.242 182 I HN 0.343 nan 8.210 nan 0.000 0.421 183 D N 5.161 125.615 120.400 0.090 0.000 2.312 183 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 183 D C -1.310 175.069 176.300 0.131 0.000 1.150 183 D CA 0.227 54.275 54.000 0.079 0.000 0.870 183 D CB 0.927 41.739 40.800 0.021 0.000 1.153 183 D HN 0.342 nan 8.370 nan 0.000 0.457 184 Y N 2.389 122.684 120.300 -0.008 0.000 2.446 184 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 184 Y C -0.318 175.531 175.900 -0.085 0.000 1.055 184 Y CA -0.559 57.485 58.100 -0.093 0.000 1.101 184 Y CB 1.683 40.115 38.460 -0.046 0.000 1.221 184 Y HN 0.326 nan 8.280 nan 0.000 0.460 185 G N 3.763 111.923 108.800 -1.067 0.000 2.660 185 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 185 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 185 G C -2.540 171.892 174.900 -0.781 0.000 1.369 185 G CA -0.813 43.790 45.100 -0.829 0.000 0.912 185 G HN 0.744 nan 8.290 nan 0.000 0.479 186 F N 0.561 120.197 119.950 -0.524 0.000 2.622 186 F HA 0.751 5.278 4.527 -0.000 0.000 0.318 186 F C -0.902 174.823 175.800 -0.124 0.000 1.135 186 F CA -0.683 57.164 58.000 -0.255 0.000 1.015 186 F CB 1.664 40.593 39.000 -0.118 0.000 1.275 186 F HN 0.976 nan 8.300 nan 0.000 0.457 187 A N 6.098 128.358 122.820 -0.933 0.000 2.520 187 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 187 A C -2.253 174.874 177.584 -0.762 0.000 1.051 187 A CA -0.744 50.816 52.037 -0.796 0.000 0.690 187 A CB 1.687 20.478 19.000 -0.348 0.000 1.281 187 A HN 0.821 nan 8.150 nan 0.000 0.402 188 L N 1.491 122.365 121.223 -0.581 0.000 2.371 188 L HA 0.642 4.982 4.340 -0.000 0.000 0.272 188 L C 0.457 177.204 176.870 -0.205 0.000 1.124 188 L CA 0.228 54.867 54.840 -0.335 0.000 0.816 188 L CB 1.437 43.367 42.059 -0.215 0.000 1.129 188 L HN 0.986 nan 8.230 nan 0.000 0.448 189 A N 5.678 128.414 122.820 -0.141 0.000 3.030 189 A HA 0.392 4.712 4.320 -0.000 0.000 0.335 189 A C 0.144 177.644 177.584 -0.141 0.000 1.089 189 A CA -0.634 51.327 52.037 -0.127 0.000 0.807 189 A CB -0.011 18.930 19.000 -0.098 0.000 1.099 189 A HN 0.738 nan 8.150 nan 0.000 0.474 190 R N 2.018 122.434 120.500 -0.141 0.000 3.152 190 R HA 0.111 4.451 4.340 -0.000 0.000 0.209 190 R C 0.587 176.768 176.300 -0.197 0.000 1.649 190 R CA 0.503 56.517 56.100 -0.142 0.000 1.185 190 R CB -0.512 29.718 30.300 -0.116 0.000 1.258 190 R HN 0.750 nan 8.270 nan 0.000 0.656 191 T N -2.493 111.883 114.554 -0.297 0.000 2.788 191 T HA 0.056 4.406 4.350 -0.000 0.000 0.287 191 T C 1.410 175.873 174.700 -0.395 0.000 1.007 191 T CA -0.678 61.129 62.100 -0.488 0.000 1.005 191 T CB 1.278 69.521 68.868 -1.042 0.000 1.012 191 T HN 0.277 nan 8.240 nan 0.000 0.530 192 T N -0.006 114.330 114.554 -0.364 0.000 3.163 192 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 192 T C 0.544 175.228 174.700 -0.025 0.000 1.156 192 T CA 0.685 62.708 62.100 -0.129 0.000 1.072 192 T CB -0.766 68.093 68.868 -0.015 0.000 0.937 192 T HN 0.857 nan 8.240 nan 0.000 0.528 193 Y N -0.308 119.984 120.300 -0.012 0.000 2.706 193 Y HA 0.649 5.199 4.550 -0.000 0.000 0.255 193 Y C 0.750 176.650 175.900 -0.001 0.000 1.163 193 Y CA -0.984 57.113 58.100 -0.005 0.000 1.174 193 Y CB -0.067 38.391 38.460 -0.004 0.000 1.200 193 Y HN 0.178 nan 8.280 nan 0.000 0.544 194 G N -0.246 108.515 108.800 -0.065 0.000 2.343 194 G HA2 0.080 4.040 3.960 -0.000 0.000 0.562 194 G HA3 0.080 4.040 3.960 -0.000 0.000 0.562 194 G C -1.853 173.006 174.900 -0.068 0.000 1.269 194 G CA -0.707 44.379 45.100 -0.023 0.000 1.011 194 G HN 0.169 nan 8.290 nan 0.000 0.498 195 V N 1.144 121.049 119.914 -0.016 0.000 2.439 195 V HA 0.682 4.802 4.120 -0.000 0.000 0.282 195 V C 0.761 176.874 176.094 0.032 0.000 1.039 195 V CA -0.164 62.131 62.300 -0.007 0.000 0.913 195 V CB 0.678 32.511 31.823 0.017 0.000 0.983 195 V HN 0.865 nan 8.190 nan 0.000 0.460 196 L N 3.382 124.622 121.223 0.029 0.000 2.279 196 L HA 1.085 5.425 4.340 -0.000 0.000 0.262 196 L C 0.202 177.129 176.870 0.096 0.000 1.019 196 L CA -0.785 54.098 54.840 0.071 0.000 0.823 196 L CB 1.818 43.921 42.059 0.074 0.000 1.358 196 L HN 0.607 nan 8.230 nan 0.000 0.432 197 G N 0.030 108.914 108.800 0.141 0.000 2.590 197 G HA2 0.619 4.579 3.960 -0.000 0.000 0.310 197 G HA3 0.619 4.579 3.960 -0.000 0.000 0.310 197 G C -1.264 173.747 174.900 0.185 0.000 1.347 197 G CA -0.524 44.715 45.100 0.231 0.000 0.963 197 G HN 0.389 nan 8.290 nan 0.000 0.494 198 V N 1.930 121.930 119.914 0.143 0.000 2.435 198 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 198 V C -0.112 176.068 176.094 0.143 0.000 1.030 198 V CA -0.713 61.638 62.300 0.084 0.000 0.881 198 V CB 1.519 33.321 31.823 -0.034 0.000 0.983 198 V HN 0.708 nan 8.190 nan 0.000 0.445 199 K N 3.134 123.596 120.400 0.104 0.000 2.397 199 K HA 0.846 5.166 4.320 -0.000 0.000 0.253 199 K C -0.747 175.757 176.600 -0.160 0.000 0.932 199 K CA -0.388 55.913 56.287 0.022 0.000 0.795 199 K CB 2.460 35.092 32.500 0.219 0.000 1.159 199 K HN 0.811 nan 8.250 nan 0.000 0.424 200 A N 2.656 125.213 122.820 -0.438 0.000 2.374 200 A HA 0.721 5.041 4.320 -0.000 0.000 0.317 200 A C -1.619 175.599 177.584 -0.611 0.000 1.094 200 A CA -0.658 51.163 52.037 -0.360 0.000 0.765 200 A CB 0.626 19.494 19.000 -0.220 0.000 1.268 200 A HN 0.732 nan 8.150 nan 0.000 0.438 201 Y N 1.774 122.134 120.300 0.100 0.000 2.400 201 Y HA 0.397 4.947 4.550 -0.000 0.000 0.335 201 Y C -0.498 175.468 175.900 0.110 0.000 1.066 201 Y CA -0.283 57.895 58.100 0.131 0.000 1.285 201 Y CB 1.313 39.865 38.460 0.153 0.000 1.103 201 Y HN 0.510 nan 8.280 nan 0.000 0.490 202 I N 3.770 124.460 120.570 0.201 0.000 2.312 202 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 202 I C -0.438 175.796 176.117 0.194 0.000 1.008 202 I CA -0.662 60.733 61.300 0.158 0.000 1.226 202 I CB 0.688 38.730 38.000 0.070 0.000 1.371 202 I HN 0.417 nan 8.210 nan 0.000 0.468 203 F N 8.063 128.057 119.950 0.074 0.000 2.472 203 F HA 0.401 4.928 4.527 -0.000 0.000 0.364 203 F C -0.558 175.264 175.800 0.036 0.000 1.090 203 F CA -0.120 57.915 58.000 0.058 0.000 1.188 203 F CB 0.333 39.364 39.000 0.052 0.000 1.105 203 F HN 0.262 nan 8.300 nan 0.000 0.536 204 L N 6.852 127.732 121.223 -0.571 0.000 2.307 204 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 204 L C 1.096 177.561 176.870 -0.675 0.000 1.023 204 L CA -0.281 54.287 54.840 -0.452 0.000 0.810 204 L CB 1.221 43.138 42.059 -0.237 0.000 1.231 204 L HN 0.931 nan 8.230 nan 0.000 0.423 205 G N 1.764 110.327 108.800 -0.394 0.000 2.700 205 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.350 205 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.350 205 G C 0.610 175.311 174.900 -0.333 0.000 1.250 205 G CA 1.179 46.121 45.100 -0.264 0.000 0.978 205 G HN 0.812 nan 8.290 nan 0.000 0.551 206 E N -3.536 116.537 120.200 -0.212 0.000 1.884 206 E HA -0.052 4.298 4.350 -0.000 0.000 0.260 206 E C 1.206 177.789 176.600 -0.028 0.000 1.063 206 E CA 0.678 57.038 56.400 -0.068 0.000 1.812 206 E CB -0.689 29.104 29.700 0.156 0.000 3.592 206 E HN 0.613 nan 8.360 nan 0.000 0.989 207 V N 0.000 119.905 119.914 -0.014 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 207 V CB 0.000 31.823 31.823 0.001 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556