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 1rbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EPCEVILSTD SQYVRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 L N 4.663 125.886 121.223 0.001 0.000 2.483 2 L HA 0.148 4.454 4.340 -0.056 0.000 0.276 2 L C 0.941 177.811 176.870 0.000 0.000 1.213 2 L CA -0.223 54.617 54.840 0.001 0.000 0.843 2 L CB 0.309 42.373 42.059 0.009 0.000 1.107 2 L HN 0.687 nan 8.230 nan 0.000 0.487 3 K N 1.765 122.162 120.400 -0.005 0.000 2.417 3 K HA 0.195 4.481 4.320 -0.056 0.000 0.196 3 K C -0.176 176.418 176.600 -0.009 0.000 1.023 3 K CA 0.315 56.599 56.287 -0.005 0.000 1.122 3 K CB 0.416 32.910 32.500 -0.009 0.000 0.850 3 K HN 0.557 nan 8.250 nan 0.000 0.521 4 Q N -0.214 119.577 119.800 -0.015 0.000 2.345 4 Q HA 0.307 4.613 4.340 -0.056 0.000 0.275 4 Q C -1.305 174.673 176.000 -0.037 0.000 1.063 4 Q CA -0.517 55.264 55.803 -0.037 0.000 0.819 4 Q CB 3.078 31.776 28.738 -0.065 0.000 1.356 4 Q HN -0.175 nan 8.270 nan 0.000 0.418 5 V N 2.919 122.798 119.914 -0.057 0.000 2.508 5 V HA 0.090 4.177 4.120 -0.056 0.000 0.281 5 V C -0.324 175.686 176.094 -0.140 0.000 1.041 5 V CA 0.367 62.631 62.300 -0.060 0.000 1.016 5 V CB 0.962 32.721 31.823 -0.106 0.000 0.984 5 V HN 0.684 nan 8.190 nan 0.000 0.478 6 E N 5.702 125.840 120.200 -0.104 0.000 2.151 6 E HA 0.593 4.909 4.350 -0.056 0.000 0.275 6 E C -0.981 175.473 176.600 -0.244 0.000 0.936 6 E CA -0.439 55.822 56.400 -0.230 0.000 0.777 6 E CB 2.217 31.850 29.700 -0.112 0.000 1.108 6 E HN 0.523 nan 8.360 nan 0.000 0.401 7 I N 3.341 123.627 120.570 -0.473 0.000 2.498 7 I HA 0.418 4.555 4.170 -0.056 0.000 0.290 7 I C -1.071 174.717 176.117 -0.548 0.000 1.032 7 I CA -0.819 60.289 61.300 -0.321 0.000 1.073 7 I CB 1.088 38.937 38.000 -0.252 0.000 1.251 7 I HN 0.400 nan 8.210 nan 0.000 0.426 8 F N 2.897 122.866 119.950 0.031 0.000 2.547 8 F HA 0.637 5.129 4.527 -0.059 0.000 0.316 8 F C 0.220 176.082 175.800 0.102 0.000 1.121 8 F CA -0.676 57.367 58.000 0.073 0.000 0.911 8 F CB 2.367 41.417 39.000 0.083 0.000 1.179 8 F HN 0.357 nan 8.300 nan 0.000 0.443 9 T N -1.094 113.624 114.554 0.273 0.000 2.903 9 T HA 0.766 5.082 4.350 -0.056 0.000 0.299 9 T C -1.787 173.048 174.700 0.224 0.000 1.093 9 T CA -0.615 61.623 62.100 0.230 0.000 1.002 9 T CB 2.748 71.721 68.868 0.175 0.000 1.127 9 T HN 0.543 nan 8.240 nan 0.000 0.488 10 D N -0.985 119.543 120.400 0.215 0.000 2.648 10 D HA 0.653 5.260 4.640 -0.056 0.000 0.244 10 D C -0.854 175.561 176.300 0.193 0.000 1.244 10 D CA -0.033 54.078 54.000 0.184 0.000 0.772 10 D CB 2.026 42.922 40.800 0.161 0.000 1.379 10 D HN 1.102 nan 8.370 nan 0.000 0.428 11 G N -0.116 108.777 108.800 0.155 0.000 2.696 11 G HA2 0.590 4.516 3.960 -0.056 0.000 0.295 11 G HA3 0.590 4.516 3.960 -0.056 0.000 0.295 11 G C -1.480 173.480 174.900 0.101 0.000 1.398 11 G CA -0.431 44.758 45.100 0.150 0.000 0.920 11 G HN 0.335 nan 8.290 nan 0.000 0.492 12 S N -1.371 114.383 115.700 0.090 0.000 2.556 12 S HA 0.725 5.161 4.470 -0.056 0.000 0.271 12 S C -1.513 173.110 174.600 0.038 0.000 1.135 12 S CA -0.511 57.723 58.200 0.056 0.000 0.858 12 S CB 1.676 64.909 63.200 0.054 0.000 1.114 12 S HN 1.353 nan 8.310 nan 0.000 0.468 13 C N 4.605 123.915 119.300 0.016 0.000 2.891 13 C HA 0.499 4.925 4.460 -0.056 0.000 0.342 13 C C 0.833 175.820 174.990 -0.006 0.000 1.126 13 C CA -0.612 58.404 59.018 -0.004 0.000 1.322 13 C CB 0.362 28.082 27.740 -0.033 0.000 1.763 13 C HN 0.975 nan 8.230 nan 0.000 0.491 14 L N 3.558 124.775 121.223 -0.009 0.000 2.418 14 L HA 0.310 4.616 4.340 -0.056 0.000 0.218 14 L C 1.303 178.165 176.870 -0.012 0.000 1.125 14 L CA 1.174 56.010 54.840 -0.007 0.000 0.835 14 L CB -0.671 41.386 42.059 -0.004 0.000 0.953 14 L HN 0.890 nan 8.230 nan 0.000 0.454 15 G N -0.669 108.115 108.800 -0.026 0.000 2.782 15 G HA2 0.305 4.232 3.960 -0.056 0.000 0.304 15 G HA3 0.305 4.232 3.960 -0.056 0.000 0.304 15 G C -1.561 173.315 174.900 -0.041 0.000 1.315 15 G CA -0.380 44.704 45.100 -0.026 0.000 0.791 15 G HN -0.017 nan 8.290 nan 0.000 0.519 16 N N 1.052 119.735 118.700 -0.029 0.000 2.710 16 N HA 0.428 5.135 4.740 -0.056 0.000 0.244 16 N C -2.457 173.057 175.510 0.006 0.000 1.321 16 N CA -0.882 52.153 53.050 -0.026 0.000 0.758 16 N CB 1.367 39.853 38.487 -0.002 0.000 1.284 16 N HN 0.485 nan 8.380 nan 0.000 0.530 17 P HA 0.752 nan 4.420 nan 0.000 0.281 17 P C -0.164 177.066 177.300 -0.115 0.000 1.264 17 P CA -0.401 62.590 63.100 -0.181 0.000 0.824 17 P CB 1.762 33.237 31.700 -0.375 0.000 1.092 18 G N -0.247 108.468 108.800 -0.140 0.000 2.600 18 G HA2 0.521 4.447 3.960 -0.056 0.000 0.293 18 G HA3 0.521 4.447 3.960 -0.056 0.000 0.293 18 G C -3.365 171.492 174.900 -0.070 0.000 1.408 18 G CA -1.096 43.958 45.100 -0.076 0.000 0.782 18 G HN 0.284 nan 8.290 nan 0.000 0.482 19 P HA 0.452 nan 4.420 nan 0.000 0.271 19 P C 0.264 177.568 177.300 0.008 0.000 1.216 19 P CA 0.301 63.398 63.100 -0.004 0.000 0.771 19 P CB 1.483 33.182 31.700 -0.001 0.000 0.864 20 G N 0.808 109.637 108.800 0.049 0.000 2.727 20 G HA2 0.761 4.688 3.960 -0.056 0.000 0.289 20 G HA3 0.761 4.688 3.960 -0.056 0.000 0.289 20 G C -1.215 173.767 174.900 0.136 0.000 1.418 20 G CA -0.719 44.420 45.100 0.066 0.000 0.818 20 G HN 0.681 nan 8.290 nan 0.000 0.486 21 G N -1.787 107.096 108.800 0.138 0.000 2.608 21 G HA2 0.731 4.657 3.960 -0.056 0.000 0.291 21 G HA3 0.731 4.657 3.960 -0.056 0.000 0.291 21 G C -1.744 173.276 174.900 0.200 0.000 1.425 21 G CA -0.265 44.930 45.100 0.158 0.000 0.787 21 G HN 1.591 nan 8.290 nan 0.000 0.484 22 Y N -1.511 118.870 120.300 0.134 0.000 2.576 22 Y HA 0.854 5.392 4.550 -0.020 0.000 0.346 22 Y C -0.034 175.937 175.900 0.119 0.000 1.018 22 Y CA -1.436 56.734 58.100 0.117 0.000 1.050 22 Y CB 1.888 40.420 38.460 0.121 0.000 1.280 22 Y HN 0.962 nan 8.280 nan 0.000 0.474 23 G N 0.647 109.621 108.800 0.291 0.000 2.643 23 G HA2 0.737 4.663 3.960 -0.056 0.000 0.305 23 G HA3 0.737 4.663 3.960 -0.056 0.000 0.305 23 G C -1.913 173.192 174.900 0.342 0.000 1.387 23 G CA -0.647 44.587 45.100 0.224 0.000 0.982 23 G HN 1.144 nan 8.290 nan 0.000 0.501 24 A N 2.132 125.185 122.820 0.388 0.000 2.422 24 A HA 0.834 5.120 4.320 -0.056 0.000 0.302 24 A C -0.974 176.837 177.584 0.379 0.000 1.041 24 A CA -0.557 51.704 52.037 0.373 0.000 0.708 24 A CB 1.282 20.496 19.000 0.357 0.000 1.257 24 A HN 0.671 nan 8.150 nan 0.000 0.414 25 I N 2.116 122.890 120.570 0.340 0.000 2.433 25 I HA 0.472 4.608 4.170 -0.056 0.000 0.292 25 I C -1.025 175.303 176.117 0.351 0.000 1.001 25 I CA -0.769 60.713 61.300 0.302 0.000 1.119 25 I CB 1.930 40.058 38.000 0.213 0.000 1.289 25 I HN 0.610 nan 8.210 nan 0.000 0.438 26 L N 7.010 128.416 121.223 0.305 0.000 2.381 26 L HA 0.542 4.849 4.340 -0.056 0.000 0.274 26 L C -0.895 176.103 176.870 0.214 0.000 0.988 26 L CA -0.233 54.756 54.840 0.249 0.000 0.824 26 L CB 1.434 43.693 42.059 0.333 0.000 1.263 26 L HN 0.472 nan 8.230 nan 0.000 0.410 27 R N 4.893 125.502 120.500 0.183 0.000 2.280 27 R HA 0.363 4.669 4.340 -0.056 0.000 0.326 27 R C -1.801 174.616 176.300 0.196 0.000 1.080 27 R CA -0.524 55.673 56.100 0.162 0.000 1.002 27 R CB 0.873 31.259 30.300 0.143 0.000 1.136 27 R HN 0.629 nan 8.270 nan 0.000 0.509 28 Y N 3.738 124.057 120.300 0.032 0.000 2.421 28 Y HA 0.299 4.813 4.550 -0.060 0.000 0.339 28 Y C 0.112 176.022 175.900 0.016 0.000 0.996 28 Y CA -0.776 57.334 58.100 0.016 0.000 1.046 28 Y CB 0.698 39.173 38.460 0.025 0.000 1.226 28 Y HN 0.553 nan 8.280 nan 0.000 0.445 29 R N 2.612 122.972 120.500 -0.233 0.000 4.058 29 R HA -0.201 4.106 4.340 -0.056 0.000 0.261 29 R C 0.751 176.989 176.300 -0.103 0.000 0.245 29 R CA 1.489 57.428 56.100 -0.269 0.000 0.918 29 R CB -1.883 28.174 30.300 -0.406 0.000 1.013 29 R HN 1.112 nan 8.270 nan 0.000 0.553 30 G N 2.218 110.968 108.800 -0.085 0.000 3.519 30 G HA2 0.270 4.196 3.960 -0.056 0.000 0.269 30 G HA3 0.270 4.196 3.960 -0.056 0.000 0.269 30 G C 0.243 175.130 174.900 -0.022 0.000 1.028 30 G CA -0.253 44.823 45.100 -0.040 0.000 0.809 30 G HN 0.106 nan 8.290 nan 0.000 0.521 31 R N 0.123 120.614 120.500 -0.015 0.000 2.782 31 R HA 0.549 4.856 4.340 -0.056 0.000 0.258 31 R C -1.084 175.239 176.300 0.038 0.000 1.055 31 R CA -0.733 55.369 56.100 0.004 0.000 1.065 31 R CB 1.662 31.963 30.300 0.002 0.000 1.172 31 R HN 0.159 nan 8.270 nan 0.000 0.510 32 E N 1.714 121.928 120.200 0.024 0.000 2.207 32 E HA 0.200 4.516 4.350 -0.056 0.000 0.250 32 E C -1.272 175.330 176.600 0.003 0.000 0.890 32 E CA -0.426 55.997 56.400 0.037 0.000 0.749 32 E CB 0.897 30.610 29.700 0.021 0.000 1.193 32 E HN 0.258 nan 8.360 nan 0.000 0.423 33 K N 2.184 122.595 120.400 0.018 0.000 2.156 33 K HA 0.381 4.668 4.320 -0.056 0.000 0.271 33 K C -0.832 175.659 176.600 -0.181 0.000 0.995 33 K CA -0.416 55.787 56.287 -0.140 0.000 0.890 33 K CB 1.937 34.344 32.500 -0.156 0.000 1.073 33 K HN 0.266 nan 8.250 nan 0.000 0.454 34 T N 3.089 117.447 114.554 -0.327 0.000 2.792 34 T HA 0.517 4.834 4.350 -0.056 0.000 0.280 34 T C -0.958 173.535 174.700 -0.346 0.000 0.990 34 T CA -0.615 61.377 62.100 -0.180 0.000 0.960 34 T CB 0.271 69.096 68.868 -0.071 0.000 0.939 34 T HN 0.226 nan 8.240 nan 0.000 0.439 35 F N 1.358 121.369 119.950 0.102 0.000 2.520 35 F HA 0.755 5.251 4.527 -0.051 0.000 0.322 35 F C 0.558 176.386 175.800 0.047 0.000 1.103 35 F CA -0.775 57.305 58.000 0.132 0.000 0.926 35 F CB 2.257 41.417 39.000 0.265 0.000 1.154 35 F HN 0.500 nan 8.300 nan 0.000 0.453 36 S N 1.713 117.424 115.700 0.018 0.000 2.560 36 S HA 0.857 5.293 4.470 -0.056 0.000 0.283 36 S C -1.721 172.610 174.600 -0.449 0.000 1.141 36 S CA -0.276 57.688 58.200 -0.394 0.000 0.902 36 S CB 1.177 64.270 63.200 -0.178 0.000 1.104 36 S HN 1.234 nan 8.310 nan 0.000 0.454 37 A N 2.313 124.698 122.820 -0.726 0.000 2.604 37 A HA 0.883 5.169 4.320 -0.056 0.000 0.295 37 A C -0.189 177.188 177.584 -0.345 0.000 1.067 37 A CA -0.226 51.553 52.037 -0.431 0.000 0.683 37 A CB 1.188 20.011 19.000 -0.295 0.000 1.281 37 A HN 1.387 nan 8.150 nan 0.000 0.407 38 G N -0.332 108.299 108.800 -0.281 0.000 2.420 38 G HA2 0.628 4.554 3.960 -0.056 0.000 0.331 38 G HA3 0.628 4.554 3.960 -0.056 0.000 0.331 38 G C -1.561 173.169 174.900 -0.284 0.000 1.168 38 G CA -0.394 44.622 45.100 -0.140 0.000 0.936 38 G HN 0.511 nan 8.290 nan 0.000 0.479 39 Y N 0.037 120.337 120.300 0.000 0.000 2.409 39 Y HA 0.321 4.849 4.550 -0.036 0.000 0.343 39 Y C 1.794 177.681 175.900 -0.021 0.000 0.973 39 Y CA -0.298 57.803 58.100 0.002 0.000 1.064 39 Y CB 2.513 40.982 38.460 0.015 0.000 1.207 39 Y HN 0.706 nan 8.280 nan 0.000 0.452 40 T N -0.428 114.188 114.554 0.104 0.000 2.788 40 T HA -0.118 4.199 4.350 -0.056 0.000 0.268 40 T C 0.694 175.407 174.700 0.022 0.000 1.044 40 T CA 1.172 63.299 62.100 0.046 0.000 1.139 40 T CB 0.035 68.923 68.868 0.033 0.000 0.867 40 T HN 0.553 nan 8.240 nan 0.000 0.454 41 R N 0.058 120.567 120.500 0.015 0.000 2.531 41 R HA 0.537 4.843 4.340 -0.056 0.000 0.293 41 R C -1.151 175.000 176.300 -0.249 0.000 1.124 41 R CA -0.161 55.882 56.100 -0.096 0.000 0.945 41 R CB 1.850 32.126 30.300 -0.041 0.000 1.195 41 R HN 0.305 nan 8.270 nan 0.000 0.433 42 T N 0.598 114.930 114.554 -0.371 0.000 2.649 42 T HA 0.480 4.796 4.350 -0.056 0.000 0.305 42 T C -1.423 173.006 174.700 -0.451 0.000 1.409 42 T CA -0.119 61.678 62.100 -0.506 0.000 1.021 42 T CB 1.327 70.051 68.868 -0.240 0.000 1.726 42 T HN 0.597 nan 8.240 nan 0.000 0.475 43 T N -0.576 113.795 114.554 -0.305 0.000 2.901 43 T HA 0.466 4.782 4.350 -0.056 0.000 0.293 43 T C 0.844 175.465 174.700 -0.133 0.000 1.084 43 T CA -0.519 61.468 62.100 -0.188 0.000 1.008 43 T CB 1.571 70.365 68.868 -0.123 0.000 1.170 43 T HN 0.601 nan 8.240 nan 0.000 0.509 44 N N 0.934 119.572 118.700 -0.102 0.000 2.043 44 N HA -0.163 4.544 4.740 -0.056 0.000 0.193 44 N C 1.710 177.145 175.510 -0.126 0.000 1.037 44 N CA 2.172 55.176 53.050 -0.076 0.000 0.851 44 N CB -0.349 38.111 38.487 -0.045 0.000 1.027 44 N HN 0.702 nan 8.380 nan 0.000 0.422 45 N N -0.434 118.117 118.700 -0.248 0.000 2.104 45 N HA -0.143 4.563 4.740 -0.056 0.000 0.190 45 N C 1.610 176.925 175.510 -0.325 0.000 1.024 45 N CA 0.909 53.651 53.050 -0.513 0.000 0.853 45 N CB -0.046 37.809 38.487 -1.053 0.000 1.008 45 N HN 0.263 nan 8.380 nan 0.000 0.424 46 R N 0.045 120.406 120.500 -0.232 0.000 2.115 46 R HA 0.061 4.368 4.340 -0.056 0.000 0.230 46 R C 2.014 178.212 176.300 -0.170 0.000 1.111 46 R CA 0.872 56.861 56.100 -0.186 0.000 0.976 46 R CB -0.023 30.184 30.300 -0.155 0.000 0.870 46 R HN 0.252 nan 8.270 nan 0.000 0.445 47 M N 0.491 120.023 119.600 -0.112 0.000 2.200 47 M HA -0.091 4.356 4.480 -0.056 0.000 0.265 47 M C 1.725 178.031 176.300 0.010 0.000 1.066 47 M CA 1.629 56.918 55.300 -0.019 0.000 1.127 47 M CB -0.540 32.098 32.600 0.065 0.000 1.379 47 M HN 0.140 nan 8.290 nan 0.000 0.420 48 E N 0.268 120.471 120.200 0.005 0.000 2.106 48 E HA -0.120 4.196 4.350 -0.056 0.000 0.192 48 E C 2.177 178.788 176.600 0.017 0.000 0.984 48 E CA 0.870 57.304 56.400 0.056 0.000 0.806 48 E CB -0.110 29.649 29.700 0.098 0.000 0.750 48 E HN 0.422 nan 8.360 nan 0.000 0.458 49 L N 0.086 121.271 121.223 -0.062 0.000 2.072 49 L HA -0.127 4.179 4.340 -0.056 0.000 0.205 49 L C 2.551 179.309 176.870 -0.187 0.000 1.079 49 L CA 0.700 55.447 54.840 -0.155 0.000 0.752 49 L CB -0.154 41.716 42.059 -0.315 0.000 0.906 49 L HN 0.223 nan 8.230 nan 0.000 0.436 50 M N -0.078 119.380 119.600 -0.235 0.000 2.159 50 M HA -0.157 4.289 4.480 -0.056 0.000 0.263 50 M C 2.243 178.218 176.300 -0.541 0.000 1.063 50 M CA 1.907 56.983 55.300 -0.375 0.000 1.110 50 M CB -0.343 32.018 32.600 -0.398 0.000 1.374 50 M HN 0.202 nan 8.290 nan 0.000 0.411 51 A N -0.034 122.557 122.820 -0.381 0.000 1.859 51 A HA -0.120 4.167 4.320 -0.056 0.000 0.217 51 A C 2.391 179.874 177.584 -0.168 0.000 1.198 51 A CA 2.516 54.408 52.037 -0.242 0.000 0.629 51 A CB -1.605 17.442 19.000 0.078 0.000 0.830 51 A HN 0.651 nan 8.150 nan 0.000 0.446 52 A N -0.366 122.410 122.820 -0.073 0.000 1.933 52 A HA -0.060 4.227 4.320 -0.056 0.000 0.218 52 A C 2.133 179.660 177.584 -0.095 0.000 1.175 52 A CA 1.520 53.545 52.037 -0.020 0.000 0.628 52 A CB -0.647 18.430 19.000 0.128 0.000 0.814 52 A HN 0.539 nan 8.150 nan 0.000 0.444 53 I N -0.462 120.020 120.570 -0.147 0.000 2.142 53 I HA -0.220 3.916 4.170 -0.056 0.000 0.240 53 I C 2.312 178.300 176.117 -0.215 0.000 1.078 53 I CA 1.297 62.506 61.300 -0.151 0.000 1.343 53 I CB -0.534 37.372 38.000 -0.157 0.000 1.046 53 I HN 0.139 nan 8.210 nan 0.000 0.405 54 V N 1.191 120.913 119.914 -0.320 0.000 2.407 54 V HA -0.290 3.796 4.120 -0.056 0.000 0.248 54 V C 2.708 178.445 176.094 -0.594 0.000 1.055 54 V CA 1.973 64.023 62.300 -0.418 0.000 1.049 54 V CB -1.040 30.535 31.823 -0.412 0.000 0.662 54 V HN 0.508 nan 8.190 nan 0.000 0.455 55 A N -0.294 122.239 122.820 -0.479 0.000 1.930 55 A HA -0.088 4.198 4.320 -0.056 0.000 0.217 55 A C 2.169 179.562 177.584 -0.318 0.000 1.175 55 A CA 1.582 53.368 52.037 -0.419 0.000 0.627 55 A CB -0.397 18.492 19.000 -0.186 0.000 0.815 55 A HN 0.521 nan 8.150 nan 0.000 0.443 56 L N -1.014 120.059 121.223 -0.250 0.000 2.179 56 L HA -0.062 4.244 4.340 -0.056 0.000 0.208 56 L C 2.300 179.081 176.870 -0.148 0.000 1.096 56 L CA 0.969 55.682 54.840 -0.212 0.000 0.779 56 L CB -0.463 41.525 42.059 -0.119 0.000 0.922 56 L HN 0.385 nan 8.230 nan 0.000 0.443 57 E N 0.495 120.605 120.200 -0.149 0.000 2.338 57 E HA -0.156 4.161 4.350 -0.056 0.000 0.197 57 E C 2.159 178.703 176.600 -0.093 0.000 1.007 57 E CA 0.808 57.151 56.400 -0.094 0.000 0.849 57 E CB -0.038 29.607 29.700 -0.092 0.000 0.774 57 E HN 0.487 nan 8.360 nan 0.000 0.506 58 A N 0.845 123.568 122.820 -0.162 0.000 2.119 58 A HA -0.015 4.272 4.320 -0.056 0.000 0.217 58 A C 1.098 178.623 177.584 -0.099 0.000 1.153 58 A CA 0.236 52.233 52.037 -0.066 0.000 0.692 58 A CB -0.180 18.826 19.000 0.011 0.000 0.799 58 A HN 0.097 nan 8.150 nan 0.000 0.458 59 L N 0.855 121.937 121.223 -0.234 0.000 2.407 59 L HA 0.122 4.428 4.340 -0.056 0.000 0.282 59 L C 0.760 177.628 176.870 -0.004 0.000 1.110 59 L CA -0.639 54.006 54.840 -0.324 0.000 0.863 59 L CB 0.528 42.294 42.059 -0.488 0.000 1.207 59 L HN 0.073 nan 8.230 nan 0.000 0.454 60 K N 2.581 123.040 120.400 0.099 0.000 2.486 60 K HA 0.027 4.314 4.320 -0.056 0.000 0.194 60 K C 0.513 177.201 176.600 0.146 0.000 1.033 60 K CA 0.421 56.798 56.287 0.150 0.000 1.004 60 K CB -0.041 32.583 32.500 0.207 0.000 0.798 60 K HN 0.675 nan 8.250 nan 0.000 0.495 61 E N -0.581 119.725 120.200 0.176 0.000 2.423 61 E HA 0.309 4.626 4.350 -0.056 0.000 0.280 61 E C -3.156 173.559 176.600 0.191 0.000 1.030 61 E CA -2.477 54.009 56.400 0.144 0.000 0.812 61 E CB 1.136 30.919 29.700 0.138 0.000 1.313 61 E HN -0.302 nan 8.360 nan 0.000 0.456 62 P HA 0.181 nan 4.420 nan 0.000 0.265 62 P C -0.501 176.925 177.300 0.211 0.000 1.222 62 P CA -0.035 63.123 63.100 0.096 0.000 0.767 62 P CB 0.258 31.954 31.700 -0.006 0.000 0.801 63 C N 2.980 122.512 119.300 0.387 0.000 2.822 63 C HA 0.433 4.860 4.460 -0.056 0.000 0.341 63 C C 0.205 175.232 174.990 0.061 0.000 1.301 63 C CA -0.623 58.471 59.018 0.128 0.000 1.706 63 C CB 1.543 29.259 27.740 -0.040 0.000 2.178 63 C HN 0.504 nan 8.230 nan 0.000 0.481 64 E N 0.769 120.963 120.200 -0.011 0.000 2.092 64 E HA 0.541 4.857 4.350 -0.056 0.000 0.271 64 E C -1.215 175.314 176.600 -0.119 0.000 0.919 64 E CA -0.177 56.192 56.400 -0.052 0.000 0.760 64 E CB 1.277 30.956 29.700 -0.035 0.000 1.106 64 E HN 0.350 nan 8.360 nan 0.000 0.408 65 V N 3.521 123.321 119.914 -0.190 0.000 2.667 65 V HA 0.483 4.569 4.120 -0.056 0.000 0.308 65 V C -0.362 175.536 176.094 -0.327 0.000 1.048 65 V CA -1.008 61.122 62.300 -0.283 0.000 0.928 65 V CB 1.836 33.428 31.823 -0.385 0.000 1.004 65 V HN 0.613 nan 8.190 nan 0.000 0.444 66 I N 4.137 124.495 120.570 -0.354 0.000 2.439 66 I HA 0.595 4.732 4.170 -0.056 0.000 0.285 66 I C -1.183 174.637 176.117 -0.494 0.000 1.021 66 I CA -0.210 60.858 61.300 -0.386 0.000 1.091 66 I CB 1.199 39.026 38.000 -0.289 0.000 1.242 66 I HN 0.633 nan 8.210 nan 0.000 0.439 67 L N 6.695 127.573 121.223 -0.575 0.000 2.313 67 L HA 0.629 4.935 4.340 -0.056 0.000 0.283 67 L C -0.612 176.032 176.870 -0.377 0.000 1.013 67 L CA -0.217 54.300 54.840 -0.538 0.000 0.816 67 L CB 1.648 43.285 42.059 -0.704 0.000 1.236 67 L HN 0.692 nan 8.230 nan 0.000 0.419 68 S N 2.986 118.496 115.700 -0.317 0.000 2.498 68 S HA 0.705 5.141 4.470 -0.056 0.000 0.317 68 S C -0.697 173.969 174.600 0.110 0.000 1.090 68 S CA -0.269 57.874 58.200 -0.094 0.000 1.089 68 S CB 1.140 64.297 63.200 -0.072 0.000 0.997 68 S HN 0.747 nan 8.310 nan 0.000 0.470 69 T N 2.105 116.778 114.554 0.199 0.000 2.942 69 T HA 0.342 4.658 4.350 -0.056 0.000 0.327 69 T C -0.961 173.934 174.700 0.326 0.000 1.360 69 T CA -0.624 61.647 62.100 0.285 0.000 1.055 69 T CB 1.308 70.385 68.868 0.349 0.000 1.261 69 T HN 0.666 nan 8.240 nan 0.000 0.485 70 D N 1.599 122.150 120.400 0.252 0.000 2.368 70 D HA 0.148 4.755 4.640 -0.056 0.000 0.218 70 D C 0.598 177.010 176.300 0.187 0.000 1.112 70 D CA -0.209 53.917 54.000 0.210 0.000 0.834 70 D CB 0.157 41.042 40.800 0.143 0.000 0.953 70 D HN 0.293 nan 8.370 nan 0.000 0.505 71 S N 0.563 116.395 115.700 0.221 0.000 2.455 71 S HA -0.004 4.433 4.470 -0.056 0.000 0.278 71 S C 1.114 175.768 174.600 0.090 0.000 1.216 71 S CA -0.433 57.871 58.200 0.174 0.000 1.055 71 S CB 1.120 64.446 63.200 0.210 0.000 0.939 71 S HN 0.289 nan 8.310 nan 0.000 0.494 72 Q N 4.334 124.170 119.800 0.059 0.000 2.119 72 Q HA -0.181 4.126 4.340 -0.056 0.000 0.201 72 Q C 1.309 177.278 176.000 -0.052 0.000 0.972 72 Q CA 1.599 57.376 55.803 -0.043 0.000 0.847 72 Q CB -0.232 28.512 28.738 0.010 0.000 0.903 72 Q HN 1.007 nan 8.270 nan 0.000 0.433 73 Y N 0.124 120.418 120.300 -0.010 0.000 2.200 73 Y HA -0.196 4.321 4.550 -0.056 0.000 0.290 73 Y C 1.989 177.953 175.900 0.107 0.000 1.137 73 Y CA 1.507 59.666 58.100 0.099 0.000 1.163 73 Y CB -0.116 38.470 38.460 0.211 0.000 0.988 73 Y HN -0.062 nan 8.280 nan 0.000 0.518 74 V N 1.078 121.098 119.914 0.176 0.000 2.307 74 V HA -0.295 3.792 4.120 -0.056 0.000 0.245 74 V C 2.547 178.493 176.094 -0.247 0.000 1.045 74 V CA 2.242 64.615 62.300 0.122 0.000 1.024 74 V CB -0.739 31.214 31.823 0.217 0.000 0.651 74 V HN 0.364 nan 8.190 nan 0.000 0.449 75 R N -0.253 119.881 120.500 -0.610 0.000 2.080 75 R HA -0.244 4.062 4.340 -0.056 0.000 0.236 75 R C 2.428 178.092 176.300 -1.059 0.000 1.137 75 R CA 2.241 57.465 56.100 -1.460 0.000 0.943 75 R CB -0.341 28.947 30.300 -1.688 0.000 0.846 75 R HN 0.562 nan 8.270 nan 0.000 0.431 76 Q N -0.904 118.346 119.800 -0.917 0.000 2.077 76 Q HA -0.157 4.149 4.340 -0.056 0.000 0.206 76 Q C 2.023 176.972 176.000 -1.751 0.000 0.989 76 Q CA 1.800 56.861 55.803 -1.238 0.000 0.853 76 Q CB -0.312 27.664 28.738 -1.270 0.000 0.907 76 Q HN 0.601 nan 8.270 nan 0.000 0.418 77 G N 0.951 108.911 108.800 -1.401 0.000 2.453 77 G HA2 -0.236 3.690 3.960 -0.056 0.000 0.215 77 G HA3 -0.236 3.690 3.960 -0.056 0.000 0.215 77 G C 1.343 175.756 174.900 -0.811 0.000 1.201 77 G CA 0.670 45.095 45.100 -1.125 0.000 0.784 77 G HN 0.221 nan 8.290 nan 0.000 0.545 78 I N 2.106 122.356 120.570 -0.533 0.000 2.361 78 I HA -0.131 4.006 4.170 -0.056 0.000 0.251 78 I C 2.976 178.834 176.117 -0.431 0.000 1.133 78 I CA 2.064 63.112 61.300 -0.420 0.000 1.413 78 I CB -1.302 36.369 38.000 -0.548 0.000 1.073 78 I HN 0.414 nan 8.210 nan 0.000 0.424 79 T N -3.120 111.097 114.554 -0.560 0.000 3.040 79 T HA 0.045 4.361 4.350 -0.056 0.000 0.252 79 T C 1.690 176.130 174.700 -0.434 0.000 1.064 79 T CA 0.322 62.166 62.100 -0.427 0.000 1.110 79 T CB 0.233 68.858 68.868 -0.405 0.000 0.921 79 T HN 0.293 nan 8.240 nan 0.000 0.480 80 Q N -1.521 117.899 119.800 -0.634 0.000 2.422 80 Q HA 0.263 4.570 4.340 -0.056 0.000 0.255 80 Q C 1.346 177.088 176.000 -0.429 0.000 0.864 80 Q CA -0.012 55.475 55.803 -0.526 0.000 0.968 80 Q CB 0.566 28.927 28.738 -0.628 0.000 1.130 80 Q HN 0.503 nan 8.270 nan 0.000 0.556 81 W N -0.094 120.735 121.300 -0.785 0.000 2.850 81 W HA 0.257 4.883 4.660 -0.057 0.000 0.260 81 W C 1.737 177.416 176.519 -1.400 0.000 1.129 81 W CA -0.393 56.157 57.345 -1.325 0.000 1.587 81 W CB -0.832 27.401 29.460 -2.046 0.000 1.041 81 W HN -0.003 nan 8.180 nan 0.000 0.614 82 I N 0.980 121.037 120.570 -0.857 0.000 2.181 82 I HA -0.424 3.712 4.170 -0.056 0.000 0.247 82 I C 2.455 178.380 176.117 -0.320 0.000 1.081 82 I CA 2.542 63.579 61.300 -0.439 0.000 1.340 82 I CB -0.703 37.196 38.000 -0.168 0.000 1.036 82 I HN 0.078 nan 8.210 nan 0.000 0.417 83 H N 1.560 120.436 119.070 -0.323 0.000 2.290 83 H HA -0.169 4.354 4.556 -0.056 0.000 0.298 83 H C 2.022 177.200 175.328 -0.249 0.000 1.087 83 H CA 2.324 58.236 56.048 -0.227 0.000 1.291 83 H CB -0.038 29.615 29.762 -0.182 0.000 1.369 83 H HN 0.296 nan 8.280 nan 0.000 0.492 84 N N -0.382 118.174 118.700 -0.239 0.000 2.166 84 N HA -0.165 4.542 4.740 -0.056 0.000 0.186 84 N C 1.651 177.019 175.510 -0.238 0.000 1.019 84 N CA 1.012 53.924 53.050 -0.229 0.000 0.856 84 N CB -0.390 37.974 38.487 -0.204 0.000 0.993 84 N HN 0.496 nan 8.380 nan 0.000 0.426 85 W N 1.832 122.855 121.300 -0.462 0.000 2.402 85 W HA 0.042 4.667 4.660 -0.057 0.000 0.286 85 W C 2.105 178.044 176.519 -0.968 0.000 1.221 85 W CA 0.391 57.319 57.345 -0.696 0.000 1.257 85 W CB -0.566 28.337 29.460 -0.929 0.000 1.120 85 W HN 0.151 nan 8.180 nan 0.000 0.551 86 K N 0.238 120.227 120.400 -0.686 0.000 2.025 86 K HA -0.120 4.167 4.320 -0.056 0.000 0.207 86 K C 2.063 178.453 176.600 -0.350 0.000 1.049 86 K CA 1.042 56.967 56.287 -0.604 0.000 0.933 86 K CB -0.229 32.046 32.500 -0.374 0.000 0.714 86 K HN -0.228 nan 8.250 nan 0.000 0.438 87 K N 0.686 120.894 120.400 -0.320 0.000 2.211 87 K HA -0.120 4.167 4.320 -0.056 0.000 0.204 87 K C 1.431 177.950 176.600 -0.137 0.000 1.047 87 K CA 1.231 57.395 56.287 -0.204 0.000 0.935 87 K CB 0.005 32.393 32.500 -0.187 0.000 0.728 87 K HN 0.157 nan 8.250 nan 0.000 0.452 88 R N -0.181 120.234 120.500 -0.142 0.000 2.466 88 R HA 0.093 4.399 4.340 -0.056 0.000 0.279 88 R C 0.453 176.713 176.300 -0.067 0.000 0.976 88 R CA 0.316 56.367 56.100 -0.080 0.000 1.081 88 R CB 0.411 30.685 30.300 -0.044 0.000 1.215 88 R HN 0.228 nan 8.270 nan 0.000 0.546 89 G N 1.196 109.943 108.800 -0.088 0.000 2.305 89 G HA2 -0.276 3.651 3.960 -0.056 0.000 0.287 89 G HA3 -0.276 3.651 3.960 -0.056 0.000 0.287 89 G C -0.221 174.758 174.900 0.132 0.000 1.036 89 G CA 0.403 45.519 45.100 0.027 0.000 0.887 89 G HN 0.654 nan 8.290 nan 0.000 0.505 90 W N -2.395 118.895 121.300 -0.016 0.000 4.706 90 W HA -0.192 4.435 4.660 -0.054 0.000 0.366 90 W C 0.861 177.266 176.519 -0.191 0.000 1.382 90 W CA 1.103 58.375 57.345 -0.121 0.000 0.832 90 W CB -1.529 27.874 29.460 -0.095 0.000 2.504 90 W HN 0.553 nan 8.180 nan 0.000 1.403 91 K N -0.543 119.848 120.400 -0.015 0.000 2.395 91 K HA 0.592 4.879 4.320 -0.056 0.000 0.247 91 K C 0.829 177.397 176.600 -0.053 0.000 0.973 91 K CA -0.354 55.908 56.287 -0.042 0.000 0.828 91 K CB 1.702 34.196 32.500 -0.011 0.000 1.272 91 K HN -0.079 nan 8.250 nan 0.000 0.439 92 T N -1.842 112.677 114.554 -0.058 0.000 2.729 92 T HA 0.231 4.547 4.350 -0.056 0.000 0.298 92 T C 1.278 175.968 174.700 -0.017 0.000 1.013 92 T CA -0.120 61.960 62.100 -0.033 0.000 0.957 92 T CB 0.939 69.777 68.868 -0.051 0.000 1.130 92 T HN 0.564 nan 8.240 nan 0.000 0.526 93 A N 0.679 123.490 122.820 -0.016 0.000 2.015 93 A HA 0.014 4.300 4.320 -0.056 0.000 0.219 93 A C 1.747 179.320 177.584 -0.018 0.000 1.163 93 A CA 1.410 53.437 52.037 -0.016 0.000 0.646 93 A CB -0.909 18.079 19.000 -0.019 0.000 0.806 93 A HN 0.945 nan 8.150 nan 0.000 0.448 94 D N -1.831 118.556 120.400 -0.021 0.000 2.336 94 D HA 0.054 4.661 4.640 -0.056 0.000 0.228 94 D C 0.142 176.430 176.300 -0.020 0.000 1.120 94 D CA 0.006 53.994 54.000 -0.020 0.000 0.839 94 D CB -0.059 40.728 40.800 -0.020 0.000 0.932 94 D HN 0.101 nan 8.370 nan 0.000 0.509 95 K N -0.503 119.885 120.400 -0.020 0.000 3.230 95 K HA -0.174 4.112 4.320 -0.056 0.000 0.285 95 K C -0.330 176.257 176.600 -0.022 0.000 1.196 95 K CA 0.551 56.827 56.287 -0.018 0.000 0.838 95 K CB -1.958 30.534 32.500 -0.013 0.000 1.262 95 K HN 0.452 nan 8.250 nan 0.000 0.492 96 K N 0.324 120.705 120.400 -0.031 0.000 2.168 96 K HA 0.427 4.713 4.320 -0.056 0.000 0.239 96 K C -2.446 174.126 176.600 -0.047 0.000 0.999 96 K CA -2.164 54.101 56.287 -0.036 0.000 0.900 96 K CB 0.898 33.375 32.500 -0.039 0.000 1.111 96 K HN -0.220 nan 8.250 nan 0.000 0.452 97 P HA -0.037 nan 4.420 nan 0.000 0.271 97 P C -0.519 176.717 177.300 -0.106 0.000 1.218 97 P CA -0.495 62.571 63.100 -0.057 0.000 0.780 97 P CB 0.426 32.097 31.700 -0.049 0.000 0.901 98 V N 0.106 119.915 119.914 -0.174 0.000 3.096 98 V HA 0.164 4.251 4.120 -0.056 0.000 0.306 98 V C 0.543 176.536 176.094 -0.170 0.000 1.088 98 V CA -0.623 61.487 62.300 -0.317 0.000 1.129 98 V CB -0.191 31.132 31.823 -0.833 0.000 1.014 98 V HN 0.427 nan 8.190 nan 0.000 0.486 99 K N 3.064 123.397 120.400 -0.112 0.000 2.416 99 K HA 0.109 4.396 4.320 -0.056 0.000 0.283 99 K C 0.434 177.137 176.600 0.171 0.000 1.037 99 K CA 0.445 56.753 56.287 0.034 0.000 0.995 99 K CB -0.190 32.368 32.500 0.097 0.000 0.938 99 K HN 0.967 nan 8.250 nan 0.000 0.475 100 N N 1.937 120.710 118.700 0.122 0.000 2.747 100 N HA -0.207 4.500 4.740 -0.056 0.000 0.249 100 N C 0.710 176.295 175.510 0.125 0.000 1.107 100 N CA 0.871 53.991 53.050 0.116 0.000 0.707 100 N CB -1.722 36.860 38.487 0.157 0.000 1.054 100 N HN 0.464 nan 8.380 nan 0.000 0.555 101 V N 1.020 120.957 119.914 0.038 0.000 2.453 101 V HA -0.309 3.778 4.120 -0.056 0.000 0.252 101 V C 2.270 178.265 176.094 -0.165 0.000 1.068 101 V CA 2.852 65.110 62.300 -0.071 0.000 1.070 101 V CB -0.131 31.609 31.823 -0.138 0.000 0.664 101 V HN 0.524 nan 8.190 nan 0.000 0.461 102 D N -0.061 120.266 120.400 -0.121 0.000 2.104 102 D HA -0.255 4.351 4.640 -0.056 0.000 0.194 102 D C 2.018 178.236 176.300 -0.137 0.000 0.994 102 D CA 2.343 56.263 54.000 -0.134 0.000 0.830 102 D CB -0.721 40.020 40.800 -0.097 0.000 0.959 102 D HN 0.521 nan 8.370 nan 0.000 0.452 103 L N -1.498 119.647 121.223 -0.130 0.000 2.095 103 L HA 0.010 4.317 4.340 -0.056 0.000 0.204 103 L C 2.814 179.599 176.870 -0.142 0.000 1.080 103 L CA 0.806 55.542 54.840 -0.174 0.000 0.759 103 L CB -0.638 41.273 42.059 -0.247 0.000 0.914 103 L HN 0.063 nan 8.230 nan 0.000 0.439 104 W N 0.644 121.922 121.300 -0.037 0.000 2.374 104 W HA -0.179 4.452 4.660 -0.050 0.000 0.288 104 W C 2.746 179.173 176.519 -0.153 0.000 1.218 104 W CA 0.641 58.010 57.345 0.041 0.000 1.245 104 W CB -0.097 29.482 29.460 0.197 0.000 1.126 104 W HN 0.193 nan 8.180 nan 0.000 0.545 105 Q N -0.191 119.462 119.800 -0.244 0.000 2.123 105 Q HA -0.164 4.142 4.340 -0.056 0.000 0.199 105 Q C 2.233 178.165 176.000 -0.113 0.000 0.966 105 Q CA 1.124 56.686 55.803 -0.402 0.000 0.845 105 Q CB -0.304 28.082 28.738 -0.586 0.000 0.907 105 Q HN 0.291 nan 8.270 nan 0.000 0.439 106 R N 0.419 120.866 120.500 -0.087 0.000 2.075 106 R HA -0.156 4.151 4.340 -0.056 0.000 0.232 106 R C 2.211 178.520 176.300 0.014 0.000 1.126 106 R CA 0.914 56.987 56.100 -0.046 0.000 0.963 106 R CB -0.180 30.077 30.300 -0.072 0.000 0.858 106 R HN 0.173 nan 8.270 nan 0.000 0.435 107 L N 1.129 122.383 121.223 0.052 0.000 2.046 107 L HA -0.158 4.148 4.340 -0.056 0.000 0.208 107 L C 1.656 178.656 176.870 0.217 0.000 1.077 107 L CA 2.296 57.216 54.840 0.134 0.000 0.747 107 L CB -0.732 41.431 42.059 0.173 0.000 0.896 107 L HN 0.218 nan 8.230 nan 0.000 0.432 108 D N -0.676 119.885 120.400 0.268 0.000 2.092 108 D HA -0.238 4.368 4.640 -0.056 0.000 0.193 108 D C 2.140 178.558 176.300 0.197 0.000 0.994 108 D CA 1.694 55.878 54.000 0.306 0.000 0.828 108 D CB -0.100 40.964 40.800 0.440 0.000 0.963 108 D HN 0.444 nan 8.370 nan 0.000 0.450 109 A N 0.413 123.309 122.820 0.126 0.000 1.908 109 A HA -0.052 4.235 4.320 -0.056 0.000 0.218 109 A C 2.386 180.011 177.584 0.068 0.000 1.181 109 A CA 2.375 54.458 52.037 0.077 0.000 0.627 109 A CB -1.200 17.821 19.000 0.036 0.000 0.818 109 A HN 0.378 nan 8.150 nan 0.000 0.445 110 A N -0.769 122.098 122.820 0.079 0.000 2.015 110 A HA 0.095 4.382 4.320 -0.056 0.000 0.219 110 A C 2.048 179.721 177.584 0.148 0.000 1.163 110 A CA 1.368 53.457 52.037 0.086 0.000 0.646 110 A CB -0.460 18.576 19.000 0.059 0.000 0.806 110 A HN 0.479 nan 8.150 nan 0.000 0.448 111 L N -1.153 120.173 121.223 0.172 0.000 2.270 111 L HA 0.077 4.384 4.340 -0.056 0.000 0.210 111 L C 2.729 179.670 176.870 0.119 0.000 1.104 111 L CA 0.592 55.557 54.840 0.208 0.000 0.804 111 L CB -0.690 41.536 42.059 0.279 0.000 0.937 111 L HN 0.407 nan 8.230 nan 0.000 0.450 112 G N 0.162 109.002 108.800 0.066 0.000 2.556 112 G HA2 -0.299 3.627 3.960 -0.056 0.000 0.220 112 G HA3 -0.299 3.627 3.960 -0.056 0.000 0.220 112 G C 1.485 176.330 174.900 -0.091 0.000 1.156 112 G CA 0.762 45.869 45.100 0.012 0.000 0.766 112 G HN 0.394 nan 8.290 nan 0.000 0.583 113 Q N 0.224 119.861 119.800 -0.271 0.000 2.230 113 Q HA -0.023 4.283 4.340 -0.056 0.000 0.202 113 Q C 0.308 176.025 176.000 -0.472 0.000 0.963 113 Q CA 0.684 56.227 55.803 -0.434 0.000 0.866 113 Q CB -0.061 28.304 28.738 -0.622 0.000 0.931 113 Q HN 0.727 nan 8.270 nan 0.000 0.452 114 H N 0.160 119.222 119.070 -0.014 0.000 2.496 114 H HA 0.281 4.804 4.556 -0.055 0.000 0.342 114 H C -0.327 174.980 175.328 -0.035 0.000 1.170 114 H CA -0.555 55.470 56.048 -0.039 0.000 1.274 114 H CB 0.759 30.468 29.762 -0.088 0.000 1.538 114 H HN -0.061 nan 8.280 nan 0.000 0.542 115 Q N 2.101 121.957 119.800 0.094 0.000 2.456 115 Q HA 0.322 4.628 4.340 -0.056 0.000 0.234 115 Q C -0.587 175.383 176.000 -0.050 0.000 1.061 115 Q CA -0.175 55.639 55.803 0.019 0.000 0.896 115 Q CB 0.722 29.465 28.738 0.008 0.000 1.233 115 Q HN 0.398 nan 8.270 nan 0.000 0.506 116 I N 2.397 122.912 120.570 -0.092 0.000 2.377 116 I HA 0.379 4.516 4.170 -0.056 0.000 0.293 116 I C -0.170 175.765 176.117 -0.303 0.000 0.987 116 I CA -0.870 60.257 61.300 -0.289 0.000 1.185 116 I CB 1.570 39.304 38.000 -0.443 0.000 1.341 116 I HN 0.393 nan 8.210 nan 0.000 0.455 117 K N 6.293 126.456 120.400 -0.395 0.000 2.358 117 K HA 0.383 4.669 4.320 -0.056 0.000 0.260 117 K C -1.841 174.488 176.600 -0.451 0.000 0.956 117 K CA -0.476 55.644 56.287 -0.278 0.000 0.834 117 K CB 1.114 33.502 32.500 -0.185 0.000 1.102 117 K HN 0.447 nan 8.250 nan 0.000 0.431 118 W N 2.730 123.820 121.300 -0.350 0.000 2.351 118 W HA 0.263 4.888 4.660 -0.058 0.000 0.311 118 W C -0.079 175.970 176.519 -0.784 0.000 1.168 118 W CA -0.391 56.540 57.345 -0.691 0.000 1.200 118 W CB 1.304 30.226 29.460 -0.897 0.000 1.221 118 W HN 0.546 nan 8.180 nan 0.000 0.519 119 E N 3.482 123.356 120.200 -0.543 0.000 2.235 119 E HA 0.211 4.528 4.350 -0.056 0.000 0.252 119 E C -1.612 174.837 176.600 -0.252 0.000 0.886 119 E CA -0.752 55.440 56.400 -0.347 0.000 0.767 119 E CB 0.596 30.211 29.700 -0.141 0.000 1.205 119 E HN 0.498 nan 8.360 nan 0.000 0.421 120 W N 5.620 126.986 121.300 0.109 0.000 2.342 120 W HA 0.318 4.943 4.660 -0.058 0.000 0.310 120 W C 0.280 176.826 176.519 0.046 0.000 1.128 120 W CA -0.969 56.422 57.345 0.076 0.000 1.322 120 W CB 0.802 30.285 29.460 0.038 0.000 1.251 120 W HN 0.191 nan 8.180 nan 0.000 0.439 121 V N 0.712 120.767 119.914 0.235 0.000 2.834 121 V HA 0.547 4.633 4.120 -0.056 0.000 0.313 121 V C 0.150 176.296 176.094 0.088 0.000 1.060 121 V CA -1.592 60.765 62.300 0.095 0.000 0.989 121 V CB 1.386 33.218 31.823 0.014 0.000 1.041 121 V HN 0.342 nan 8.190 nan 0.000 0.459 122 K N 2.155 122.557 120.400 0.003 0.000 2.154 122 K HA 0.370 4.656 4.320 -0.056 0.000 0.264 122 K C 1.375 177.963 176.600 -0.020 0.000 1.008 122 K CA 0.318 56.613 56.287 0.012 0.000 0.937 122 K CB 1.540 34.033 32.500 -0.012 0.000 1.002 122 K HN 0.994 nan 8.250 nan 0.000 0.469 123 G N 1.895 110.747 108.800 0.086 0.000 2.440 123 G HA2 -0.265 3.661 3.960 -0.056 0.000 0.218 123 G HA3 -0.265 3.661 3.960 -0.056 0.000 0.218 123 G C 1.085 176.024 174.900 0.064 0.000 1.154 123 G CA 0.880 46.035 45.100 0.091 0.000 0.767 123 G HN 0.813 nan 8.290 nan 0.000 0.552 124 H N -0.373 118.712 119.070 0.025 0.000 2.547 124 H HA 0.499 5.021 4.556 -0.056 0.000 0.266 124 H C 1.118 176.450 175.328 0.007 0.000 0.988 124 H CA 0.664 56.722 56.048 0.017 0.000 1.147 124 H CB -0.037 29.735 29.762 0.016 0.000 1.365 124 H HN 0.290 nan 8.280 nan 0.000 0.589 125 A N 0.887 123.385 122.820 -0.536 0.000 2.674 125 A HA 0.491 4.777 4.320 -0.056 0.000 0.286 125 A C 0.933 178.358 177.584 -0.266 0.000 0.980 125 A CA -0.047 51.750 52.037 -0.400 0.000 1.028 125 A CB -0.244 18.440 19.000 -0.527 0.000 1.199 125 A HN 0.494 nan 8.150 nan 0.000 0.499 126 G N -0.623 108.063 108.800 -0.190 0.000 2.547 126 G HA2 0.483 4.410 3.960 -0.056 0.000 0.291 126 G HA3 0.483 4.410 3.960 -0.056 0.000 0.291 126 G C -0.169 174.609 174.900 -0.204 0.000 1.211 126 G CA -0.403 44.575 45.100 -0.205 0.000 0.950 126 G HN 0.471 nan 8.290 nan 0.000 0.504 127 H N 0.096 119.194 119.070 0.046 0.000 2.597 127 H HA 0.129 4.651 4.556 -0.057 0.000 0.370 127 H C -1.349 173.944 175.328 -0.058 0.000 1.281 127 H CA -1.597 54.455 56.048 0.007 0.000 1.422 127 H CB 0.879 30.667 29.762 0.042 0.000 1.524 127 H HN 0.149 nan 8.280 nan 0.000 0.607 128 P HA -0.142 nan 4.420 nan 0.000 0.217 128 P C 0.889 178.120 177.300 -0.116 0.000 1.148 128 P CA 1.438 64.516 63.100 -0.037 0.000 0.828 128 P CB 0.329 32.001 31.700 -0.047 0.000 0.783 129 E N -0.746 119.296 120.200 -0.263 0.000 2.150 129 E HA -0.146 4.170 4.350 -0.056 0.000 0.193 129 E C 1.679 178.148 176.600 -0.218 0.000 0.985 129 E CA 1.124 57.225 56.400 -0.499 0.000 0.814 129 E CB -0.835 27.941 29.700 -1.540 0.000 0.752 129 E HN 0.383 nan 8.360 nan 0.000 0.466 130 N N 0.692 119.380 118.700 -0.020 0.000 2.142 130 N HA -0.132 4.574 4.740 -0.056 0.000 0.186 130 N C 1.446 176.993 175.510 0.062 0.000 1.023 130 N CA 1.179 54.298 53.050 0.114 0.000 0.852 130 N CB -0.036 38.548 38.487 0.162 0.000 0.998 130 N HN 0.172 nan 8.380 nan 0.000 0.424 131 E N 0.350 120.564 120.200 0.024 0.000 2.118 131 E HA -0.184 4.133 4.350 -0.056 0.000 0.195 131 E C 1.955 178.565 176.600 0.016 0.000 0.992 131 E CA 0.773 57.186 56.400 0.020 0.000 0.804 131 E CB -0.007 29.696 29.700 0.006 0.000 0.741 131 E HN 0.288 nan 8.360 nan 0.000 0.458 132 R N 0.147 120.644 120.500 -0.005 0.000 2.115 132 R HA -0.092 4.215 4.340 -0.056 0.000 0.230 132 R C 2.033 178.348 176.300 0.024 0.000 1.111 132 R CA 1.238 57.334 56.100 -0.006 0.000 0.976 132 R CB -0.288 29.989 30.300 -0.037 0.000 0.870 132 R HN 0.206 nan 8.270 nan 0.000 0.445 133 C N 0.630 119.961 119.300 0.052 0.000 2.432 133 C HA -0.092 4.334 4.460 -0.056 0.000 0.277 133 C C 2.290 177.333 174.990 0.088 0.000 1.249 133 C CA 1.127 60.205 59.018 0.099 0.000 1.725 133 C CB -0.819 27.014 27.740 0.155 0.000 2.028 133 C HN 0.636 nan 8.230 nan 0.000 0.477 134 D N 0.529 120.975 120.400 0.077 0.000 2.104 134 D HA -0.169 4.437 4.640 -0.056 0.000 0.194 134 D C 2.175 178.502 176.300 0.046 0.000 0.994 134 D CA 1.550 55.591 54.000 0.067 0.000 0.830 134 D CB -0.363 40.474 40.800 0.062 0.000 0.959 134 D HN 0.541 nan 8.370 nan 0.000 0.452 135 E N -0.661 119.558 120.200 0.033 0.000 2.077 135 E HA -0.142 4.174 4.350 -0.056 0.000 0.193 135 E C 2.411 179.018 176.600 0.012 0.000 0.989 135 E CA 0.602 57.013 56.400 0.018 0.000 0.800 135 E CB -0.083 29.623 29.700 0.009 0.000 0.746 135 E HN 0.343 nan 8.360 nan 0.000 0.452 136 L N 0.245 121.477 121.223 0.015 0.000 2.017 136 L HA -0.186 4.121 4.340 -0.056 0.000 0.208 136 L C 2.597 179.461 176.870 -0.009 0.000 1.073 136 L CA 1.232 56.072 54.840 -0.001 0.000 0.745 136 L CB -0.405 41.661 42.059 0.011 0.000 0.894 136 L HN 0.149 nan 8.230 nan 0.000 0.432 137 A N -0.115 122.719 122.820 0.023 0.000 1.933 137 A HA -0.202 4.085 4.320 -0.056 0.000 0.218 137 A C 2.394 179.990 177.584 0.020 0.000 1.175 137 A CA 1.517 53.574 52.037 0.033 0.000 0.628 137 A CB -0.457 18.596 19.000 0.088 0.000 0.814 137 A HN 0.325 nan 8.150 nan 0.000 0.444 138 R N -0.744 119.768 120.500 0.021 0.000 2.092 138 R HA -0.010 4.296 4.340 -0.056 0.000 0.231 138 R C 2.437 178.737 176.300 -0.001 0.000 1.119 138 R CA 1.102 57.210 56.100 0.014 0.000 0.970 138 R CB -0.374 29.936 30.300 0.017 0.000 0.864 138 R HN 0.504 nan 8.270 nan 0.000 0.440 139 A N 1.029 123.843 122.820 -0.010 0.000 1.968 139 A HA -0.013 4.273 4.320 -0.056 0.000 0.217 139 A C 2.287 179.850 177.584 -0.035 0.000 1.169 139 A CA 1.404 53.428 52.037 -0.021 0.000 0.638 139 A CB -0.383 18.603 19.000 -0.024 0.000 0.812 139 A HN 0.371 nan 8.150 nan 0.000 0.446 140 A N -0.097 122.695 122.820 -0.047 0.000 1.930 140 A HA 0.229 4.516 4.320 -0.056 0.000 0.217 140 A C 2.389 179.945 177.584 -0.047 0.000 1.175 140 A CA 1.714 53.707 52.037 -0.073 0.000 0.627 140 A CB -0.802 18.120 19.000 -0.128 0.000 0.815 140 A HN 0.999 nan 8.150 nan 0.000 0.443 141 A N -1.324 121.486 122.820 -0.016 0.000 2.067 141 A HA 0.025 4.312 4.320 -0.056 0.000 0.219 141 A C 1.951 179.530 177.584 -0.008 0.000 1.158 141 A CA 1.472 53.509 52.037 0.002 0.000 0.661 141 A CB -0.353 18.656 19.000 0.015 0.000 0.801 141 A HN 0.404 nan 8.150 nan 0.000 0.452 142 M N -0.525 119.066 119.600 -0.015 0.000 2.506 142 M HA 0.080 4.527 4.480 -0.056 0.000 0.260 142 M C 0.662 176.949 176.300 -0.022 0.000 1.104 142 M CA 0.624 55.914 55.300 -0.016 0.000 1.112 142 M CB -0.716 31.875 32.600 -0.015 0.000 1.401 142 M HN 0.595 nan 8.290 nan 0.000 0.473 143 N N 1.458 120.139 118.700 -0.032 0.000 2.716 143 N HA 0.180 4.886 4.740 -0.056 0.000 0.245 143 N C -2.991 172.485 175.510 -0.056 0.000 1.495 143 N CA -0.924 52.102 53.050 -0.039 0.000 0.759 143 N CB 1.868 40.331 38.487 -0.040 0.000 1.261 143 N HN -0.061 nan 8.380 nan 0.000 0.515 144 P HA 0.191 nan 4.420 nan 0.000 0.281 144 P C 0.528 177.777 177.300 -0.086 0.000 1.252 144 P CA 0.074 63.132 63.100 -0.071 0.000 0.778 144 P CB 1.433 33.115 31.700 -0.030 0.000 0.895 145 T N 0.075 114.544 114.554 -0.142 0.000 3.043 145 T HA 0.301 4.617 4.350 -0.056 0.000 0.272 145 T C 0.538 175.156 174.700 -0.137 0.000 0.990 145 T CA -0.043 61.987 62.100 -0.116 0.000 0.897 145 T CB -0.063 68.743 68.868 -0.103 0.000 1.111 145 T HN 0.178 nan 8.240 nan 0.000 0.529 146 L N 0.848 121.928 121.223 -0.239 0.000 2.286 146 L HA 0.668 4.975 4.340 -0.056 0.000 0.265 146 L C -0.356 176.512 176.870 -0.004 0.000 1.012 146 L CA -1.177 53.532 54.840 -0.218 0.000 0.818 146 L CB 2.263 43.981 42.059 -0.568 0.000 1.337 146 L HN 0.173 nan 8.230 nan 0.000 0.438 147 E N 0.662 120.947 120.200 0.142 0.000 2.171 147 E HA 0.108 4.424 4.350 -0.056 0.000 0.271 147 E C -1.397 175.412 176.600 0.347 0.000 0.916 147 E CA -0.674 55.856 56.400 0.217 0.000 0.774 147 E CB 1.561 31.334 29.700 0.122 0.000 1.128 147 E HN 0.410 nan 8.360 nan 0.000 0.403 148 D N 3.653 124.220 120.400 0.279 0.000 2.468 148 D HA 0.097 4.703 4.640 -0.056 0.000 0.218 148 D C 0.446 176.805 176.300 0.098 0.000 1.155 148 D CA -0.008 54.043 54.000 0.084 0.000 0.924 148 D CB 0.944 41.688 40.800 -0.094 0.000 1.029 148 D HN 0.398 nan 8.370 nan 0.000 0.515 149 T N 1.842 116.445 114.554 0.081 0.000 2.788 149 T HA -0.053 4.263 4.350 -0.056 0.000 0.268 149 T C 1.666 176.389 174.700 0.037 0.000 1.044 149 T CA 1.419 63.556 62.100 0.061 0.000 1.139 149 T CB 0.012 68.909 68.868 0.049 0.000 0.867 149 T HN 0.542 nan 8.240 nan 0.000 0.454 150 G N -0.645 108.165 108.800 0.018 0.000 2.920 150 G HA2 0.045 3.972 3.960 -0.056 0.000 0.208 150 G HA3 0.045 3.972 3.960 -0.056 0.000 0.208 150 G C 0.261 175.169 174.900 0.013 0.000 1.159 150 G CA -0.342 44.754 45.100 -0.007 0.000 0.784 150 G HN 0.508 nan 8.290 nan 0.000 0.535 151 Y N 1.475 121.741 120.300 -0.057 0.000 2.346 151 Y HA 0.481 4.998 4.550 -0.054 0.000 0.330 151 Y C -0.007 175.874 175.900 -0.032 0.000 1.178 151 Y CA -0.624 57.445 58.100 -0.050 0.000 1.331 151 Y CB 0.726 39.156 38.460 -0.050 0.000 1.253 151 Y HN 0.157 nan 8.280 nan 0.000 0.529 152 Q N 3.743 122.911 119.800 -1.054 0.000 2.315 152 Q HA 0.340 4.646 4.340 -0.056 0.000 0.273 152 Q C -0.047 175.409 176.000 -0.907 0.000 1.053 152 Q CA -0.748 54.597 55.803 -0.763 0.000 0.817 152 Q CB 2.251 30.781 28.738 -0.347 0.000 1.326 152 Q HN 0.647 nan 8.270 nan 0.000 0.423 153 V N 1.796 121.379 119.914 -0.551 0.000 2.548 153 V HA -0.215 3.871 4.120 -0.056 0.000 0.249 153 V C 0.946 176.937 176.094 -0.171 0.000 1.055 153 V CA 1.881 64.025 62.300 -0.260 0.000 1.065 153 V CB -0.101 31.674 31.823 -0.080 0.000 0.681 153 V HN 0.694 nan 8.190 nan 0.000 0.462 154 E N -0.089 120.003 120.200 -0.180 0.000 2.223 154 E HA -0.077 4.240 4.350 -0.056 0.000 0.267 154 E C 0.952 177.490 176.600 -0.104 0.000 0.857 154 E CA 0.805 57.132 56.400 -0.122 0.000 1.467 154 E CB -0.764 28.867 29.700 -0.115 0.000 0.965 154 E HN 0.297 nan 8.360 nan 0.000 0.591 155 V N 0.000 119.851 119.914 -0.104 0.000 2.409 155 V HA 0.000 4.086 4.120 -0.056 0.000 0.244 155 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 155 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556