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 1bfo_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSMRL ScAGSGFTFT DFYMNWIRQP AGKAPEWLGF DATA SEQUENCE IRDKAKGYTT EYNPSVKGRF TISRDNTQNM LYLQMNTLRA EDTATYYcAR DATA SEQUENCE EGHTAAPFDY WGQGVMVTVS SAQTTAPSVY PLAPGCGDTT SSTVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGALSSD VHTFPAVLQS GLYTLTSSVT SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.140 176.600 -0.767 0.000 1.382 1 E CA 0.000 55.661 56.400 -1.231 0.000 0.976 1 E CB 0.000 29.091 29.700 -1.015 0.000 0.812 2 V N 1.534 121.244 119.914 -0.341 0.000 2.311 2 V HA -0.336 3.784 4.120 0.000 0.000 0.249 2 V C 0.839 176.897 176.094 -0.061 0.000 1.042 2 V CA 2.754 64.986 62.300 -0.114 0.000 1.105 2 V CB -0.914 30.897 31.823 -0.020 0.000 0.783 2 V HN 0.333 nan 8.190 nan 0.000 0.486 3 K N -0.799 119.596 120.400 -0.009 0.000 2.464 3 K HA 0.642 4.962 4.320 0.000 0.000 0.253 3 K C -1.675 174.975 176.600 0.084 0.000 0.933 3 K CA -0.853 55.460 56.287 0.043 0.000 0.801 3 K CB 2.384 34.916 32.500 0.054 0.000 1.271 3 K HN 0.031 nan 8.250 nan 0.000 0.430 4 L N 3.100 124.373 121.223 0.083 0.000 2.349 4 L HA 0.497 4.837 4.340 0.000 0.000 0.278 4 L C -1.264 175.661 176.870 0.091 0.000 0.996 4 L CA -0.406 54.490 54.840 0.094 0.000 0.825 4 L CB 1.520 43.617 42.059 0.063 0.000 1.243 4 L HN 0.549 nan 8.230 nan 0.000 0.412 5 L N 3.462 124.734 121.223 0.082 0.000 2.372 5 L HA 0.508 4.848 4.340 0.000 0.000 0.273 5 L C -0.625 176.300 176.870 0.091 0.000 0.989 5 L CA -0.554 54.334 54.840 0.079 0.000 0.841 5 L CB 1.702 43.796 42.059 0.058 0.000 1.225 5 L HN 0.583 nan 8.230 nan 0.000 0.414 6 E N 2.249 122.520 120.200 0.118 0.000 2.319 6 E HA 0.594 4.944 4.350 0.000 0.000 0.268 6 E C -0.817 175.854 176.600 0.118 0.000 1.050 6 E CA -0.321 56.180 56.400 0.168 0.000 0.878 6 E CB 1.653 31.494 29.700 0.235 0.000 1.066 6 E HN 0.531 nan 8.360 nan 0.000 0.406 7 S N -0.053 115.716 115.700 0.116 0.000 2.556 7 S HA 0.914 5.384 4.470 0.000 0.000 0.271 7 S C -0.374 174.255 174.600 0.049 0.000 1.135 7 S CA -0.655 57.583 58.200 0.063 0.000 0.858 7 S CB 1.947 65.175 63.200 0.048 0.000 1.114 7 S HN 0.882 nan 8.310 nan 0.000 0.468 8 G N -0.071 108.734 108.800 0.008 0.000 2.277 8 G HA2 0.514 4.474 3.960 0.000 0.000 0.272 8 G HA3 0.514 4.474 3.960 0.000 0.000 0.272 8 G C 0.063 174.931 174.900 -0.054 0.000 1.692 8 G CA -0.297 44.786 45.100 -0.028 0.000 0.926 8 G HN 1.280 nan 8.290 nan 0.000 0.720 9 G N -0.463 108.297 108.800 -0.068 0.000 2.945 9 G HA2 0.494 4.454 3.960 0.000 0.000 0.248 9 G HA3 0.494 4.454 3.960 0.000 0.000 0.248 9 G C 1.210 176.060 174.900 -0.083 0.000 1.250 9 G CA 0.611 45.668 45.100 -0.072 0.000 0.886 9 G HN 1.786 nan 8.290 nan 0.000 0.609 10 G N -1.208 107.550 108.800 -0.071 0.000 2.775 10 G HA2 0.321 4.281 3.960 0.000 0.000 0.198 10 G HA3 0.321 4.281 3.960 0.000 0.000 0.198 10 G C 0.055 174.929 174.900 -0.043 0.000 1.121 10 G CA 0.137 45.198 45.100 -0.065 0.000 0.686 10 G HN 0.701 nan 8.290 nan 0.000 0.782 11 L N 2.245 123.455 121.223 -0.021 0.000 2.272 11 L HA 0.782 5.122 4.340 0.000 0.000 0.289 11 L C -0.925 175.955 176.870 0.017 0.000 1.032 11 L CA -1.095 53.763 54.840 0.029 0.000 0.810 11 L CB 1.612 43.724 42.059 0.089 0.000 1.205 11 L HN -0.063 nan 8.230 nan 0.000 0.422 12 V N 4.706 124.632 119.914 0.020 0.000 2.971 12 V HA 0.478 4.599 4.120 0.000 0.000 0.309 12 V C -0.688 175.415 176.094 0.016 0.000 1.130 12 V CA -0.797 61.501 62.300 -0.004 0.000 0.964 12 V CB 2.112 33.908 31.823 -0.046 0.000 1.029 12 V HN 0.831 nan 8.190 nan 0.000 0.427 13 Q N 3.578 123.381 119.800 0.005 0.000 2.260 13 Q HA 0.503 4.843 4.340 0.000 0.000 0.242 13 Q C -2.825 173.175 176.000 0.002 0.000 0.932 13 Q CA -2.276 53.533 55.803 0.009 0.000 0.891 13 Q CB 0.681 29.419 28.738 0.001 0.000 1.222 13 Q HN 0.385 nan 8.270 nan 0.000 0.453 14 P HA 0.024 nan 4.420 nan 0.000 0.266 14 P C 0.598 177.896 177.300 -0.003 0.000 1.186 14 P CA 2.012 65.117 63.100 0.008 0.000 0.767 14 P CB 0.149 31.857 31.700 0.013 0.000 0.820 15 G N 1.129 109.927 108.800 -0.004 0.000 2.304 15 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 15 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 15 G C 0.786 175.668 174.900 -0.030 0.000 1.014 15 G CA 0.138 45.230 45.100 -0.013 0.000 0.619 15 G HN 0.905 nan 8.290 nan 0.000 0.525 16 G N -0.304 108.474 108.800 -0.037 0.000 2.647 16 G HA2 0.502 4.462 3.960 0.000 0.000 0.271 16 G HA3 0.502 4.462 3.960 0.000 0.000 0.271 16 G C 0.137 174.987 174.900 -0.083 0.000 1.300 16 G CA 0.975 46.041 45.100 -0.056 0.000 0.997 16 G HN 1.069 nan 8.290 nan 0.000 0.533 17 S N -1.160 114.477 115.700 -0.106 0.000 2.599 17 S HA 0.700 5.170 4.470 0.000 0.000 0.287 17 S C -0.440 174.054 174.600 -0.177 0.000 1.105 17 S CA -0.479 57.629 58.200 -0.152 0.000 0.899 17 S CB 1.799 64.915 63.200 -0.139 0.000 1.100 17 S HN 0.788 nan 8.310 nan 0.000 0.482 18 M N 1.863 121.317 119.600 -0.243 0.000 2.520 18 M HA 0.597 5.077 4.480 0.000 0.000 0.283 18 M C -1.815 174.317 176.300 -0.280 0.000 1.237 18 M CA -0.546 54.609 55.300 -0.242 0.000 0.885 18 M CB 2.046 34.490 32.600 -0.260 0.000 1.727 18 M HN 0.615 nan 8.290 nan 0.000 0.468 19 R N 4.017 124.383 120.500 -0.224 0.000 2.358 19 R HA 0.629 4.969 4.340 0.000 0.000 0.309 19 R C -1.928 174.274 176.300 -0.163 0.000 1.026 19 R CA -0.440 55.537 56.100 -0.204 0.000 0.909 19 R CB 0.814 31.021 30.300 -0.154 0.000 1.153 19 R HN 0.836 nan 8.270 nan 0.000 0.515 20 L N 2.454 123.524 121.223 -0.256 0.000 2.421 20 L HA 0.549 4.889 4.340 0.000 0.000 0.263 20 L C 0.142 176.986 176.870 -0.043 0.000 1.122 20 L CA -0.715 54.011 54.840 -0.190 0.000 0.804 20 L CB 1.680 43.526 42.059 -0.354 0.000 1.150 20 L HN 0.720 nan 8.230 nan 0.000 0.457 21 S N -0.064 115.712 115.700 0.126 0.000 2.549 21 S HA 0.594 5.064 4.470 0.000 0.000 0.280 21 S C -1.019 173.752 174.600 0.284 0.000 1.109 21 S CA -0.888 57.422 58.200 0.184 0.000 0.905 21 S CB 1.791 65.089 63.200 0.163 0.000 1.081 21 S HN 0.773 nan 8.310 nan 0.000 0.477 22 c N 2.472 121.233 118.600 0.267 0.000 2.441 22 c HA 0.914 5.484 4.570 0.000 0.000 0.318 22 c C 0.136 174.256 174.090 0.050 0.000 1.222 22 c CA 0.110 56.560 56.329 0.201 0.000 1.474 22 c CB 0.094 42.684 42.510 0.133 0.000 2.125 22 c HN 1.331 nan 8.230 nan 0.000 0.479 23 A N 3.702 126.539 122.820 0.029 0.000 2.340 23 A HA 0.912 5.232 4.320 0.000 0.000 0.331 23 A C 0.001 177.609 177.584 0.040 0.000 1.140 23 A CA -0.071 51.938 52.037 -0.046 0.000 0.801 23 A CB 1.178 20.142 19.000 -0.060 0.000 1.234 23 A HN 1.763 nan 8.150 nan 0.000 0.469 24 G N 0.247 109.046 108.800 -0.003 0.000 2.557 24 G HA2 0.516 4.476 3.960 0.000 0.000 0.310 24 G HA3 0.516 4.476 3.960 0.000 0.000 0.310 24 G C -0.563 174.379 174.900 0.070 0.000 1.328 24 G CA -0.053 45.170 45.100 0.206 0.000 0.945 24 G HN 0.890 nan 8.290 nan 0.000 0.494 25 S N 0.878 116.672 115.700 0.157 0.000 2.578 25 S HA 0.671 5.141 4.470 0.000 0.000 0.301 25 S C 1.089 175.803 174.600 0.191 0.000 1.091 25 S CA 0.725 58.976 58.200 0.085 0.000 1.032 25 S CB 1.137 64.367 63.200 0.049 0.000 1.064 25 S HN 2.246 nan 8.310 nan 0.000 0.508 26 G N 2.100 110.969 108.800 0.115 0.000 2.160 26 G HA2 -0.148 3.812 3.960 0.000 0.000 0.244 26 G HA3 -0.148 3.812 3.960 0.000 0.000 0.244 26 G C -0.221 174.844 174.900 0.274 0.000 1.022 26 G CA 0.702 45.889 45.100 0.145 0.000 0.741 26 G HN 1.774 nan 8.290 nan 0.000 0.508 27 F N -3.066 116.884 119.950 -0.001 0.000 2.793 27 F HA 0.584 5.111 4.527 0.000 0.000 0.316 27 F C -0.098 175.796 175.800 0.155 0.000 1.147 27 F CA -1.015 57.014 58.000 0.049 0.000 0.930 27 F CB 0.190 39.152 39.000 -0.064 0.000 1.277 27 F HN 0.545 nan 8.300 nan 0.000 0.443 28 T N 1.168 115.779 114.554 0.095 0.000 2.961 28 T HA 0.133 4.483 4.350 0.000 0.000 0.270 28 T C 0.892 175.598 174.700 0.010 0.000 0.926 28 T CA -0.139 61.981 62.100 0.033 0.000 1.112 28 T CB -0.591 68.357 68.868 0.134 0.000 0.926 28 T HN 0.630 nan 8.240 nan 0.000 0.612 29 F N 3.679 123.324 119.950 -0.509 0.000 2.039 29 F HA -0.292 4.235 4.527 0.000 0.000 0.296 29 F C 2.692 178.549 175.800 0.096 0.000 1.119 29 F CA 2.629 60.407 58.000 -0.369 0.000 1.211 29 F CB -1.018 37.809 39.000 -0.289 0.000 0.956 29 F HN 0.592 nan 8.300 nan 0.000 0.496 30 T N -0.983 113.703 114.554 0.219 0.000 2.869 30 T HA -0.205 4.145 4.350 0.000 0.000 0.270 30 T C 1.456 176.252 174.700 0.159 0.000 1.082 30 T CA 1.874 64.111 62.100 0.228 0.000 1.123 30 T CB -0.560 68.460 68.868 0.254 0.000 0.856 30 T HN 0.330 nan 8.240 nan 0.000 0.499 31 D N -0.356 120.121 120.400 0.129 0.000 2.340 31 D HA 0.181 4.821 4.640 0.000 0.000 0.220 31 D C -0.200 176.031 176.300 -0.114 0.000 1.039 31 D CA 0.266 54.256 54.000 -0.017 0.000 0.866 31 D CB 0.082 40.820 40.800 -0.103 0.000 0.913 31 D HN 0.423 nan 8.370 nan 0.000 0.523 32 F N -0.438 119.613 119.950 0.168 0.000 2.579 32 F HA 0.319 4.846 4.527 0.000 0.000 0.324 32 F C 0.306 176.205 175.800 0.165 0.000 1.058 32 F CA -1.212 56.904 58.000 0.194 0.000 0.944 32 F CB 0.961 40.053 39.000 0.153 0.000 1.245 32 F HN -0.258 nan 8.300 nan 0.000 0.477 33 Y N 1.634 122.023 120.300 0.149 0.000 2.298 33 Y HA 0.529 5.079 4.550 0.000 0.000 0.329 33 Y C 0.154 176.067 175.900 0.021 0.000 1.293 33 Y CA -0.840 57.257 58.100 -0.004 0.000 1.388 33 Y CB 0.727 39.058 38.460 -0.214 0.000 1.309 33 Y HN 0.183 nan 8.280 nan 0.000 0.544 34 M N 2.006 121.703 119.600 0.161 0.000 2.433 34 M HA 0.319 4.799 4.480 0.000 0.000 0.290 34 M C -1.260 175.108 176.300 0.113 0.000 1.173 34 M CA -0.787 54.539 55.300 0.043 0.000 0.905 34 M CB 2.212 34.768 32.600 -0.074 0.000 1.692 34 M HN 0.659 nan 8.290 nan 0.000 0.462 35 N N 0.585 119.263 118.700 -0.036 0.000 2.312 35 N HA 0.607 5.347 4.740 0.000 0.000 0.296 35 N C -1.768 173.485 175.510 -0.428 0.000 1.193 35 N CA -0.462 52.591 53.050 0.005 0.000 0.773 35 N CB 2.528 41.118 38.487 0.172 0.000 1.435 35 N HN 0.511 nan 8.380 nan 0.000 0.484 36 W N 1.148 122.398 121.300 -0.084 0.000 2.656 36 W HA 0.623 5.283 4.660 0.000 0.000 0.327 36 W C -0.449 175.956 176.519 -0.190 0.000 1.041 36 W CA -0.388 56.916 57.345 -0.068 0.000 1.229 36 W CB 1.166 30.655 29.460 0.048 0.000 1.397 36 W HN 0.186 nan 8.180 nan 0.000 0.479 37 I N 3.646 124.236 120.570 0.033 0.000 2.686 37 I HA 0.541 4.711 4.170 0.000 0.000 0.295 37 I C -0.358 175.839 176.117 0.133 0.000 1.114 37 I CA -1.330 59.961 61.300 -0.016 0.000 1.038 37 I CB 2.164 40.012 38.000 -0.252 0.000 1.238 37 I HN 0.415 nan 8.210 nan 0.000 0.420 38 R N 4.344 124.842 120.500 -0.003 0.000 2.795 38 R HA 0.744 5.084 4.340 0.000 0.000 0.275 38 R C -1.357 174.925 176.300 -0.029 0.000 0.981 38 R CA -0.919 55.045 56.100 -0.227 0.000 0.917 38 R CB 2.184 31.932 30.300 -0.920 0.000 1.202 38 R HN 0.619 nan 8.270 nan 0.000 0.469 39 Q N 2.322 122.126 119.800 0.006 0.000 2.309 39 Q HA 0.401 4.741 4.340 0.000 0.000 0.254 39 Q C -2.725 173.312 176.000 0.063 0.000 0.938 39 Q CA -2.055 53.807 55.803 0.098 0.000 0.789 39 Q CB 2.838 31.723 28.738 0.246 0.000 1.313 39 Q HN 0.470 nan 8.270 nan 0.000 0.438 40 P HA 0.120 nan 4.420 nan 0.000 0.271 40 P C -0.906 176.436 177.300 0.070 0.000 1.216 40 P CA -0.031 63.108 63.100 0.064 0.000 0.771 40 P CB 0.950 32.688 31.700 0.063 0.000 0.864 41 A N 3.513 126.374 122.820 0.069 0.000 2.584 41 A HA 0.353 4.673 4.320 0.000 0.000 0.239 41 A C 1.514 179.131 177.584 0.055 0.000 1.043 41 A CA 0.863 52.935 52.037 0.059 0.000 0.756 41 A CB -1.440 17.590 19.000 0.050 0.000 0.963 41 A HN 0.922 nan 8.150 nan 0.000 0.511 42 G N 1.514 110.344 108.800 0.049 0.000 2.147 42 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 42 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 42 G C 0.042 174.968 174.900 0.044 0.000 1.005 42 G CA 0.879 46.004 45.100 0.043 0.000 0.713 42 G HN 0.981 nan 8.290 nan 0.000 0.515 43 K N -1.117 119.313 120.400 0.049 0.000 2.548 43 K HA 0.723 5.043 4.320 0.000 0.000 0.282 43 K C 0.211 176.845 176.600 0.057 0.000 1.006 43 K CA -0.488 55.829 56.287 0.050 0.000 0.892 43 K CB 1.635 34.166 32.500 0.053 0.000 1.499 43 K HN 0.697 nan 8.250 nan 0.000 0.433 44 A N 1.645 124.499 122.820 0.057 0.000 2.406 44 A HA 0.405 4.725 4.320 0.000 0.000 0.243 44 A C -2.305 175.336 177.584 0.094 0.000 1.082 44 A CA -0.712 51.366 52.037 0.067 0.000 0.786 44 A CB -0.621 18.419 19.000 0.067 0.000 1.029 44 A HN 0.322 nan 8.150 nan 0.000 0.495 45 P HA 0.209 nan 4.420 nan 0.000 0.271 45 P C -0.576 176.820 177.300 0.160 0.000 1.233 45 P CA -0.027 63.175 63.100 0.169 0.000 0.789 45 P CB 0.454 32.298 31.700 0.241 0.000 0.951 46 E N 0.958 121.247 120.200 0.148 0.000 2.283 46 E HA 0.175 4.525 4.350 0.000 0.000 0.258 46 E C -1.476 175.232 176.600 0.180 0.000 0.893 46 E CA -0.780 55.709 56.400 0.148 0.000 0.798 46 E CB 0.610 30.353 29.700 0.072 0.000 1.242 46 E HN 0.330 nan 8.360 nan 0.000 0.414 47 W N 6.606 127.956 121.300 0.082 0.000 2.251 47 W HA 0.129 4.789 4.660 0.000 0.000 0.327 47 W C -0.246 176.327 176.519 0.089 0.000 1.361 47 W CA 0.106 57.507 57.345 0.093 0.000 1.234 47 W CB 0.553 30.127 29.460 0.190 0.000 1.212 47 W HN 0.688 nan 8.180 nan 0.000 0.557 48 L N 4.966 125.792 121.223 -0.661 0.000 2.262 48 L HA 0.536 4.876 4.340 0.000 0.000 0.197 48 L C 1.361 177.583 176.870 -1.080 0.000 1.073 48 L CA 0.657 55.147 54.840 -0.583 0.000 0.800 48 L CB -0.824 41.151 42.059 -0.140 0.000 0.987 48 L HN 0.631 nan 8.230 nan 0.000 0.470 49 G N -0.646 107.310 108.800 -1.407 0.000 2.320 49 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 49 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 49 G C -2.057 172.662 174.900 -0.303 0.000 1.306 49 G CA -0.284 44.096 45.100 -1.199 0.000 0.836 49 G HN -0.000 nan 8.290 nan 0.000 0.517 50 F N -1.578 118.353 119.950 -0.032 0.000 2.713 50 F HA 0.863 5.390 4.527 0.000 0.000 0.311 50 F C -1.516 174.308 175.800 0.039 0.000 1.141 50 F CA -1.945 56.149 58.000 0.157 0.000 0.939 50 F CB 1.441 40.700 39.000 0.431 0.000 1.325 50 F HN 0.628 nan 8.300 nan 0.000 0.453 51 I N 2.685 123.527 120.570 0.453 0.000 2.465 51 I HA 0.515 4.685 4.170 0.000 0.000 0.291 51 I C -0.115 176.052 176.117 0.083 0.000 1.014 51 I CA -0.726 60.727 61.300 0.256 0.000 1.093 51 I CB 1.544 39.662 38.000 0.197 0.000 1.267 51 I HN 0.724 nan 8.210 nan 0.000 0.431 52 R N 4.581 125.020 120.500 -0.102 0.000 2.783 52 R HA 0.166 4.506 4.340 0.000 0.000 0.276 52 R C 0.045 176.088 176.300 -0.429 0.000 1.223 52 R CA -0.626 55.034 56.100 -0.733 0.000 1.173 52 R CB 0.203 30.110 30.300 -0.655 0.000 1.157 52 R HN 0.611 nan 8.270 nan 0.000 0.600 53 D N 0.558 120.636 120.400 -0.537 0.000 2.126 53 D HA -0.116 4.524 4.640 0.000 0.000 0.240 53 D C 1.189 177.253 176.300 -0.393 0.000 1.316 53 D CA 0.757 54.637 54.000 -0.199 0.000 0.945 53 D CB 0.375 41.109 40.800 -0.110 0.000 1.301 53 D HN 0.360 nan 8.370 nan 0.000 0.537 54 K N -0.564 119.571 120.400 -0.442 0.000 2.313 54 K HA 0.199 4.519 4.320 0.000 0.000 0.197 54 K C 1.473 177.725 176.600 -0.580 0.000 1.061 54 K CA 0.944 56.651 56.287 -0.966 0.000 0.980 54 K CB -0.166 32.177 32.500 -0.262 0.000 0.888 54 K HN 0.224 nan 8.250 nan 0.000 0.502 55 A N 1.368 124.007 122.820 -0.301 0.000 1.969 55 A HA 0.002 4.322 4.320 0.000 0.000 0.218 55 A C 1.656 179.139 177.584 -0.169 0.000 1.169 55 A CA 1.094 53.021 52.037 -0.183 0.000 0.635 55 A CB -0.315 18.619 19.000 -0.110 0.000 0.810 55 A HN 0.188 nan 8.150 nan 0.000 0.445 56 K N -1.115 119.169 120.400 -0.194 0.000 2.404 56 K HA 0.164 4.484 4.320 0.000 0.000 0.194 56 K C 0.941 177.444 176.600 -0.161 0.000 1.023 56 K CA 0.683 56.889 56.287 -0.136 0.000 1.094 56 K CB 0.065 32.493 32.500 -0.120 0.000 0.841 56 K HN 0.722 nan 8.250 nan 0.000 0.523 57 G N 1.241 109.872 108.800 -0.281 0.000 2.132 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.234 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.234 57 G C -0.187 174.636 174.900 -0.128 0.000 0.989 57 G CA -0.020 44.938 45.100 -0.236 0.000 0.676 57 G HN 0.252 nan 8.290 nan 0.000 0.522 58 Y N -1.143 119.136 120.300 -0.034 0.000 3.589 58 Y HA -0.267 4.283 4.550 0.000 0.000 0.218 58 Y C 1.639 177.542 175.900 0.006 0.000 1.234 58 Y CA 1.566 59.654 58.100 -0.019 0.000 1.576 58 Y CB -2.800 35.675 38.460 0.026 0.000 1.487 58 Y HN 1.150 nan 8.280 nan 0.000 0.616 59 T N -2.202 112.409 114.554 0.095 0.000 2.788 59 T HA 0.721 5.071 4.350 0.000 0.000 0.280 59 T C 0.571 175.320 174.700 0.080 0.000 0.984 59 T CA -0.022 62.131 62.100 0.089 0.000 0.972 59 T CB 2.420 71.326 68.868 0.062 0.000 1.039 59 T HN 0.543 nan 8.240 nan 0.000 0.530 60 T N -1.090 113.479 114.554 0.025 0.000 2.906 60 T HA 0.690 5.040 4.350 0.000 0.000 0.295 60 T C -1.380 173.120 174.700 -0.334 0.000 1.061 60 T CA -1.011 60.999 62.100 -0.150 0.000 1.000 60 T CB 2.106 70.825 68.868 -0.247 0.000 1.103 60 T HN 0.649 nan 8.240 nan 0.000 0.486 61 E N 1.005 120.810 120.200 -0.657 0.000 2.288 61 E HA 0.542 4.892 4.350 0.000 0.000 0.268 61 E C -1.498 174.662 176.600 -0.733 0.000 0.885 61 E CA -0.594 55.479 56.400 -0.546 0.000 0.767 61 E CB 2.273 31.661 29.700 -0.520 0.000 1.220 61 E HN 0.772 nan 8.360 nan 0.000 0.427 62 Y N -0.069 120.170 120.300 -0.101 0.000 2.576 62 Y HA 0.272 4.822 4.550 0.000 0.000 0.346 62 Y C 0.548 176.410 175.900 -0.063 0.000 1.018 62 Y CA -1.175 56.811 58.100 -0.190 0.000 1.050 62 Y CB 1.380 39.762 38.460 -0.130 0.000 1.280 62 Y HN 0.318 nan 8.280 nan 0.000 0.474 63 N N 2.546 121.250 118.700 0.006 0.000 2.475 63 N HA 0.129 4.869 4.740 0.000 0.000 0.267 63 N C -2.142 173.414 175.510 0.078 0.000 1.169 63 N CA -1.770 51.371 53.050 0.152 0.000 0.947 63 N CB 1.385 39.921 38.487 0.080 0.000 1.061 63 N HN 0.324 nan 8.380 nan 0.000 0.466 64 P HA -0.128 nan 4.420 nan 0.000 0.221 64 P C 1.213 178.512 177.300 -0.001 0.000 1.145 64 P CA 1.207 64.335 63.100 0.048 0.000 0.795 64 P CB 0.143 31.880 31.700 0.062 0.000 0.775 65 S N -1.199 114.499 115.700 -0.004 0.000 2.419 65 S HA -0.150 4.320 4.470 0.000 0.000 0.235 65 S C 1.794 176.325 174.600 -0.116 0.000 1.019 65 S CA 1.741 59.918 58.200 -0.038 0.000 0.982 65 S CB -1.600 61.587 63.200 -0.022 0.000 0.789 65 S HN 0.200 nan 8.310 nan 0.000 0.490 66 V N -1.758 118.035 119.914 -0.201 0.000 3.151 66 V HA 0.382 4.502 4.120 0.000 0.000 0.241 66 V C 0.791 176.725 176.094 -0.268 0.000 1.173 66 V CA -0.007 62.062 62.300 -0.386 0.000 1.154 66 V CB -1.118 30.152 31.823 -0.922 0.000 0.898 66 V HN 0.371 nan 8.190 nan 0.000 0.473 67 K N 1.265 121.551 120.400 -0.190 0.000 2.558 67 K HA 0.038 4.358 4.320 0.000 0.000 0.269 67 K C 1.213 177.734 176.600 -0.131 0.000 0.999 67 K CA 1.759 57.945 56.287 -0.169 0.000 1.103 67 K CB -0.394 32.076 32.500 -0.050 0.000 0.800 67 K HN 1.135 nan 8.250 nan 0.000 0.475 68 G N 3.778 112.473 108.800 -0.176 0.000 2.490 68 G HA2 -0.300 3.660 3.960 0.000 0.000 0.214 68 G HA3 -0.300 3.660 3.960 0.000 0.000 0.214 68 G C 0.960 175.822 174.900 -0.064 0.000 1.151 68 G CA 0.319 45.357 45.100 -0.102 0.000 0.684 68 G HN 0.669 nan 8.290 nan 0.000 0.518 69 R N -0.510 120.003 120.500 0.021 0.000 2.140 69 R HA 0.350 4.690 4.340 0.000 0.000 0.213 69 R C 0.418 176.873 176.300 0.258 0.000 1.059 69 R CA 0.637 56.837 56.100 0.167 0.000 1.000 69 R CB 0.057 30.552 30.300 0.325 0.000 0.910 69 R HN 0.313 nan 8.270 nan 0.000 0.455 70 F N 0.313 120.123 119.950 -0.235 0.000 2.432 70 F HA 0.417 4.944 4.527 0.000 0.000 0.329 70 F C 0.394 175.971 175.800 -0.370 0.000 1.076 70 F CA -0.861 57.003 58.000 -0.227 0.000 1.018 70 F CB 1.814 40.734 39.000 -0.133 0.000 1.201 70 F HN -0.299 nan 8.300 nan 0.000 0.489 71 T N 2.932 117.474 114.554 -0.020 0.000 2.916 71 T HA 0.684 5.034 4.350 0.000 0.000 0.305 71 T C -0.948 173.895 174.700 0.237 0.000 1.119 71 T CA -0.497 61.639 62.100 0.059 0.000 1.008 71 T CB 1.900 70.769 68.868 0.001 0.000 1.129 71 T HN 0.300 nan 8.240 nan 0.000 0.480 72 I N 2.495 123.308 120.570 0.405 0.000 2.545 72 I HA 0.621 4.791 4.170 0.000 0.000 0.292 72 I C -0.168 176.114 176.117 0.274 0.000 1.040 72 I CA -0.498 60.989 61.300 0.313 0.000 1.068 72 I CB 2.073 40.285 38.000 0.353 0.000 1.251 72 I HN 0.772 nan 8.210 nan 0.000 0.424 73 S N 5.442 121.316 115.700 0.290 0.000 2.618 73 S HA 0.770 5.240 4.470 0.000 0.000 0.277 73 S C -0.811 173.975 174.600 0.311 0.000 1.138 73 S CA -1.144 57.214 58.200 0.263 0.000 0.844 73 S CB 2.364 65.697 63.200 0.221 0.000 1.127 73 S HN 0.593 nan 8.310 nan 0.000 0.474 74 R N -0.001 120.624 120.500 0.208 0.000 2.919 74 R HA 0.667 5.007 4.340 0.000 0.000 0.260 74 R C -1.271 175.126 176.300 0.162 0.000 1.067 74 R CA -0.879 55.341 56.100 0.200 0.000 1.003 74 R CB 0.844 31.207 30.300 0.105 0.000 1.192 74 R HN 0.729 nan 8.270 nan 0.000 0.488 75 D N 0.354 120.833 120.400 0.132 0.000 2.945 75 D HA 0.090 4.730 4.640 0.000 0.000 0.340 75 D C -0.242 176.053 176.300 -0.009 0.000 1.240 75 D CA -0.110 53.937 54.000 0.079 0.000 0.749 75 D CB 0.141 41.038 40.800 0.161 0.000 1.217 75 D HN 0.440 nan 8.370 nan 0.000 0.514 76 N N -0.113 118.591 118.700 0.008 0.000 2.251 76 N HA -0.222 4.518 4.740 0.000 0.000 0.196 76 N C 1.550 177.056 175.510 -0.007 0.000 0.993 76 N CA 1.267 54.350 53.050 0.055 0.000 0.896 76 N CB -0.220 38.275 38.487 0.013 0.000 0.994 76 N HN 0.319 nan 8.380 nan 0.000 0.452 77 T N 0.891 115.429 114.554 -0.026 0.000 2.915 77 T HA -0.105 4.245 4.350 0.000 0.000 0.269 77 T C 1.157 175.814 174.700 -0.071 0.000 1.071 77 T CA 1.075 63.157 62.100 -0.030 0.000 1.132 77 T CB 0.061 68.920 68.868 -0.014 0.000 0.878 77 T HN 0.580 nan 8.240 nan 0.000 0.479 78 Q N -0.066 119.660 119.800 -0.124 0.000 2.088 78 Q HA 0.328 4.668 4.340 0.000 0.000 0.270 78 Q C -0.470 175.318 176.000 -0.353 0.000 0.854 78 Q CA -0.548 55.150 55.803 -0.175 0.000 1.104 78 Q CB -0.320 28.354 28.738 -0.107 0.000 1.251 78 Q HN 0.162 nan 8.270 nan 0.000 0.436 79 N N 1.470 119.824 118.700 -0.575 0.000 2.686 79 N HA -0.168 4.572 4.740 0.000 0.000 0.261 79 N C -1.124 173.564 175.510 -1.371 0.000 1.001 79 N CA 1.270 53.493 53.050 -1.377 0.000 0.764 79 N CB -0.479 37.461 38.487 -0.912 0.000 0.898 79 N HN 0.493 nan 8.380 nan 0.000 0.544 80 M N -0.021 119.026 119.600 -0.922 0.000 2.602 80 M HA 0.599 5.079 4.480 0.000 0.000 0.312 80 M C -0.223 175.929 176.300 -0.246 0.000 1.181 80 M CA -0.830 54.147 55.300 -0.539 0.000 0.910 80 M CB 1.964 34.281 32.600 -0.472 0.000 1.723 80 M HN 0.170 nan 8.290 nan 0.000 0.459 81 L N 1.511 122.648 121.223 -0.144 0.000 2.371 81 L HA 0.751 5.091 4.340 0.000 0.000 0.262 81 L C -2.010 174.773 176.870 -0.145 0.000 1.006 81 L CA -0.260 54.660 54.840 0.133 0.000 0.818 81 L CB 2.262 44.571 42.059 0.417 0.000 1.354 81 L HN 0.585 nan 8.230 nan 0.000 0.415 82 Y N 3.114 123.634 120.300 0.368 0.000 2.581 82 Y HA 0.737 5.287 4.550 0.000 0.000 0.345 82 Y C -1.166 174.696 175.900 -0.064 0.000 1.036 82 Y CA -0.898 57.287 58.100 0.142 0.000 1.042 82 Y CB 2.041 40.517 38.460 0.027 0.000 1.289 82 Y HN 0.531 nan 8.280 nan 0.000 0.471 83 L N 2.498 123.514 121.223 -0.344 0.000 2.406 83 L HA 0.586 4.926 4.340 0.000 0.000 0.272 83 L C -1.304 175.316 176.870 -0.417 0.000 0.980 83 L CA -0.770 53.674 54.840 -0.661 0.000 0.831 83 L CB 1.795 42.955 42.059 -1.498 0.000 1.253 83 L HN 0.690 nan 8.230 nan 0.000 0.406 84 Q N 5.126 124.751 119.800 -0.291 0.000 2.372 84 Q HA 0.663 5.003 4.340 0.000 0.000 0.259 84 Q C -1.559 174.179 176.000 -0.437 0.000 0.993 84 Q CA -0.008 55.619 55.803 -0.292 0.000 0.854 84 Q CB 1.231 29.864 28.738 -0.175 0.000 1.231 84 Q HN 0.756 nan 8.270 nan 0.000 0.462 85 M N 3.392 122.633 119.600 -0.598 0.000 2.336 85 M HA 0.535 5.016 4.480 0.000 0.000 0.342 85 M C -0.619 175.390 176.300 -0.485 0.000 1.128 85 M CA -0.695 54.056 55.300 -0.915 0.000 1.016 85 M CB 1.667 33.542 32.600 -1.209 0.000 1.665 85 M HN 0.524 nan 8.290 nan 0.000 0.445 86 N N 0.392 118.896 118.700 -0.327 0.000 2.328 86 N HA 0.421 5.161 4.740 0.000 0.000 0.299 86 N C -0.666 174.800 175.510 -0.072 0.000 1.179 86 N CA -0.274 52.681 53.050 -0.158 0.000 0.793 86 N CB 1.907 40.333 38.487 -0.102 0.000 1.366 86 N HN 0.699 nan 8.380 nan 0.000 0.493 87 T N 0.117 114.640 114.554 -0.051 0.000 3.882 87 T HA -0.181 4.169 4.350 0.000 0.000 0.366 87 T C 0.356 175.064 174.700 0.013 0.000 0.760 87 T CA 0.337 62.430 62.100 -0.011 0.000 1.931 87 T CB -1.798 67.078 68.868 0.013 0.000 1.807 87 T HN 0.357 nan 8.240 nan 0.000 0.790 88 L N 0.621 121.830 121.223 -0.023 0.000 2.578 88 L HA 0.186 4.526 4.340 0.000 0.000 0.279 88 L C 1.101 177.991 176.870 0.035 0.000 1.227 88 L CA 0.507 55.348 54.840 0.001 0.000 0.900 88 L CB 0.265 42.291 42.059 -0.054 0.000 1.144 88 L HN 0.358 nan 8.230 nan 0.000 0.496 89 R N 2.049 122.593 120.500 0.073 0.000 2.893 89 R HA 0.575 4.915 4.340 0.000 0.000 0.245 89 R C 0.844 177.190 176.300 0.077 0.000 1.192 89 R CA 0.041 56.181 56.100 0.067 0.000 1.077 89 R CB 1.381 31.727 30.300 0.076 0.000 1.253 89 R HN 0.648 nan 8.270 nan 0.000 0.505 90 A N 0.887 123.749 122.820 0.070 0.000 1.898 90 A HA -0.118 4.202 4.320 0.000 0.000 0.216 90 A C 1.330 178.972 177.584 0.097 0.000 1.181 90 A CA 1.504 53.588 52.037 0.079 0.000 0.620 90 A CB -0.479 18.561 19.000 0.066 0.000 0.819 90 A HN 0.776 nan 8.150 nan 0.000 0.442 91 E N 1.085 121.341 120.200 0.093 0.000 2.516 91 E HA -0.042 4.308 4.350 0.000 0.000 0.199 91 E C 0.499 177.181 176.600 0.137 0.000 1.069 91 E CA 0.674 57.134 56.400 0.100 0.000 0.876 91 E CB -0.194 29.552 29.700 0.078 0.000 0.843 91 E HN 0.560 nan 8.360 nan 0.000 0.530 92 D N 0.372 120.875 120.400 0.172 0.000 2.340 92 D HA -0.018 4.622 4.640 0.000 0.000 0.220 92 D C -0.135 176.351 176.300 0.310 0.000 1.039 92 D CA 0.376 54.542 54.000 0.276 0.000 0.866 92 D CB 0.125 41.105 40.800 0.299 0.000 0.913 92 D HN 0.062 nan 8.370 nan 0.000 0.523 93 T N 1.713 116.392 114.554 0.207 0.000 2.761 93 T HA 0.408 4.758 4.350 0.000 0.000 0.287 93 T C 0.281 175.113 174.700 0.220 0.000 0.931 93 T CA -0.024 62.193 62.100 0.195 0.000 1.164 93 T CB 0.806 69.760 68.868 0.144 0.000 0.876 93 T HN 0.144 nan 8.240 nan 0.000 0.534 94 A N 3.385 126.390 122.820 0.309 0.000 2.456 94 A HA 0.658 4.978 4.320 0.000 0.000 0.294 94 A C -0.385 177.360 177.584 0.268 0.000 1.057 94 A CA -1.062 51.106 52.037 0.219 0.000 0.623 94 A CB 0.664 19.713 19.000 0.082 0.000 1.338 94 A HN 0.511 nan 8.150 nan 0.000 0.464 95 T N 1.147 115.751 114.554 0.083 0.000 2.845 95 T HA 0.605 4.955 4.350 0.000 0.000 0.288 95 T C -1.335 173.304 174.700 -0.103 0.000 0.980 95 T CA 0.481 62.577 62.100 -0.007 0.000 1.071 95 T CB 0.104 68.863 68.868 -0.181 0.000 0.941 95 T HN 0.334 nan 8.240 nan 0.000 0.487 96 Y N 1.827 122.018 120.300 -0.182 0.000 2.377 96 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 96 Y C -0.542 175.326 175.900 -0.053 0.000 1.011 96 Y CA -1.406 56.703 58.100 0.015 0.000 1.093 96 Y CB 1.118 39.674 38.460 0.161 0.000 1.201 96 Y HN 0.576 nan 8.280 nan 0.000 0.455 97 Y N 1.344 121.841 120.300 0.328 0.000 2.425 97 Y HA 0.547 5.097 4.550 0.000 0.000 0.344 97 Y C 0.053 175.840 175.900 -0.188 0.000 0.969 97 Y CA -1.440 56.747 58.100 0.145 0.000 1.052 97 Y CB 1.367 39.932 38.460 0.176 0.000 1.215 97 Y HN 0.728 nan 8.280 nan 0.000 0.451 98 c N 0.647 119.041 118.600 -0.343 0.000 2.364 98 c HA 0.994 5.564 4.570 0.000 0.000 0.356 98 c C 0.087 173.859 174.090 -0.530 0.000 1.201 98 c CA -0.754 55.007 56.329 -0.946 0.000 2.227 98 c CB 0.296 42.068 42.510 -1.231 0.000 2.387 98 c HN 1.019 nan 8.230 nan 0.000 0.546 99 A N 2.409 124.863 122.820 -0.610 0.000 2.429 99 A HA 0.678 4.998 4.320 0.000 0.000 0.289 99 A C -0.305 177.074 177.584 -0.340 0.000 1.043 99 A CA -0.522 51.151 52.037 -0.607 0.000 0.722 99 A CB 0.695 18.935 19.000 -1.265 0.000 1.243 99 A HN 1.048 nan 8.150 nan 0.000 0.415 100 R N 1.291 121.637 120.500 -0.256 0.000 2.679 100 R HA 0.102 4.442 4.340 0.000 0.000 0.268 100 R C 0.921 177.170 176.300 -0.085 0.000 1.044 100 R CA 0.513 56.473 56.100 -0.233 0.000 1.105 100 R CB 0.564 30.541 30.300 -0.539 0.000 0.989 100 R HN 0.898 nan 8.270 nan 0.000 0.447 101 E N 2.139 122.348 120.200 0.015 0.000 2.011 101 E HA 0.105 4.455 4.350 0.000 0.000 0.191 101 E C 0.228 176.840 176.600 0.020 0.000 0.980 101 E CA 1.505 57.936 56.400 0.051 0.000 0.814 101 E CB -0.059 29.651 29.700 0.016 0.000 0.775 101 E HN 0.884 nan 8.360 nan 0.000 0.454 102 G N -1.122 107.779 108.800 0.168 0.000 2.603 102 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 102 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 102 G C -1.266 173.775 174.900 0.236 0.000 1.286 102 G CA -0.265 44.953 45.100 0.196 0.000 0.871 102 G HN 0.440 nan 8.290 nan 0.000 0.568 103 H N 0.514 119.688 119.070 0.173 0.000 2.469 103 H HA 0.582 5.138 4.556 0.000 0.000 0.342 103 H C 1.359 176.691 175.328 0.008 0.000 1.115 103 H CA 0.092 56.151 56.048 0.019 0.000 1.204 103 H CB 1.862 31.626 29.762 0.005 0.000 1.492 103 H HN 1.647 nan 8.280 nan 0.000 0.499 104 T N 0.402 115.003 114.554 0.078 0.000 13.341 104 T HA -0.423 3.927 4.350 0.000 0.000 0.419 104 T C 1.168 175.870 174.700 0.002 0.000 1.441 104 T CA 0.731 62.845 62.100 0.022 0.000 2.358 104 T CB -1.600 67.290 68.868 0.037 0.000 2.804 104 T HN 0.878 nan 8.240 nan 0.000 0.594 105 A N 3.595 126.429 122.820 0.023 0.000 2.618 105 A HA 0.655 4.975 4.320 0.000 0.000 0.293 105 A C 0.699 178.275 177.584 -0.013 0.000 1.413 105 A CA 0.893 52.931 52.037 0.001 0.000 1.074 105 A CB -1.566 17.448 19.000 0.022 0.000 1.087 105 A HN 2.120 nan 8.150 nan 0.000 0.553 106 A N 3.649 126.430 122.820 -0.065 0.000 2.549 106 A HA 0.756 5.076 4.320 0.000 0.000 0.291 106 A C -3.048 174.404 177.584 -0.220 0.000 1.034 106 A CA -0.904 51.058 52.037 -0.125 0.000 0.655 106 A CB 0.468 19.403 19.000 -0.109 0.000 1.299 106 A HN 0.649 nan 8.150 nan 0.000 0.427 107 P HA 0.696 nan 4.420 nan 0.000 0.279 107 P C -0.790 176.238 177.300 -0.454 0.000 1.252 107 P CA 0.024 62.797 63.100 -0.545 0.000 0.811 107 P CB 0.164 31.278 31.700 -0.976 0.000 1.035 108 F N -0.119 119.768 119.950 -0.104 0.000 2.860 108 F HA -0.137 4.390 4.527 0.000 0.000 0.355 108 F C 1.141 176.953 175.800 0.020 0.000 1.024 108 F CA 0.321 58.221 58.000 -0.166 0.000 1.160 108 F CB -3.012 35.910 39.000 -0.129 0.000 1.422 108 F HN 0.434 nan 8.300 nan 0.000 0.766 109 D N -0.937 119.532 120.400 0.114 0.000 2.269 109 D HA -0.099 4.541 4.640 0.000 0.000 0.208 109 D C 0.224 176.449 176.300 -0.125 0.000 0.963 109 D CA 1.300 55.320 54.000 0.033 0.000 0.864 109 D CB 0.039 40.885 40.800 0.077 0.000 0.936 109 D HN 0.433 nan 8.370 nan 0.000 0.505 110 Y N -1.101 119.213 120.300 0.023 0.000 2.396 110 Y HA 0.359 4.909 4.550 0.000 0.000 0.332 110 Y C -0.677 175.269 175.900 0.078 0.000 1.034 110 Y CA -1.342 56.794 58.100 0.060 0.000 1.057 110 Y CB 1.089 39.452 38.460 -0.161 0.000 1.220 110 Y HN -0.213 nan 8.280 nan 0.000 0.440 111 W N 1.109 122.392 121.300 -0.029 0.000 2.481 111 W HA 0.776 5.436 4.660 0.000 0.000 0.369 111 W C 0.522 177.052 176.519 0.018 0.000 1.235 111 W CA -1.013 56.297 57.345 -0.060 0.000 1.344 111 W CB 0.706 30.062 29.460 -0.173 0.000 1.360 111 W HN 0.640 nan 8.180 nan 0.000 0.658 112 G N -0.585 108.411 108.800 0.327 0.000 2.601 112 G HA2 0.324 4.284 3.960 0.000 0.000 0.317 112 G HA3 0.324 4.284 3.960 0.000 0.000 0.317 112 G C -0.183 174.929 174.900 0.354 0.000 1.246 112 G CA -0.527 44.727 45.100 0.257 0.000 1.012 112 G HN 0.505 nan 8.290 nan 0.000 0.494 113 Q N -0.814 119.134 119.800 0.247 0.000 2.435 113 Q HA 0.287 4.627 4.340 0.000 0.000 0.207 113 Q C 1.237 177.374 176.000 0.229 0.000 0.956 113 Q CA 0.670 56.614 55.803 0.235 0.000 0.917 113 Q CB 0.205 29.022 28.738 0.132 0.000 0.997 113 Q HN 1.055 nan 8.270 nan 0.000 0.497 114 G N 0.313 109.209 108.800 0.160 0.000 2.746 114 G HA2 -0.102 3.858 3.960 0.000 0.000 0.685 114 G HA3 -0.102 3.858 3.960 0.000 0.000 0.685 114 G C -0.755 174.112 174.900 -0.054 0.000 1.350 114 G CA -0.516 44.493 45.100 -0.152 0.000 0.837 114 G HN 0.592 nan 8.290 nan 0.000 0.564 115 V N -2.531 117.343 119.914 -0.066 0.000 2.891 115 V HA 0.832 4.952 4.120 0.000 0.000 0.304 115 V C -0.031 176.072 176.094 0.014 0.000 1.171 115 V CA -0.438 61.860 62.300 -0.003 0.000 0.943 115 V CB 1.802 33.643 31.823 0.030 0.000 1.037 115 V HN 1.574 nan 8.190 nan 0.000 0.427 116 M N 4.313 123.916 119.600 0.005 0.000 2.188 116 M HA 0.697 5.177 4.480 0.000 0.000 0.357 116 M C -1.335 174.970 176.300 0.008 0.000 1.204 116 M CA -0.444 54.876 55.300 0.034 0.000 1.095 116 M CB 1.484 34.094 32.600 0.017 0.000 1.604 116 M HN 0.715 nan 8.290 nan 0.000 0.464 117 V N 4.962 124.893 119.914 0.029 0.000 2.357 117 V HA 0.384 4.504 4.120 0.000 0.000 0.284 117 V C -0.313 175.793 176.094 0.021 0.000 1.018 117 V CA -0.372 61.894 62.300 -0.057 0.000 0.841 117 V CB 1.787 33.451 31.823 -0.265 0.000 0.991 117 V HN 0.911 nan 8.190 nan 0.000 0.437 118 T N 4.922 119.481 114.554 0.007 0.000 2.794 118 T HA 0.566 4.916 4.350 0.000 0.000 0.280 118 T C -0.379 174.359 174.700 0.062 0.000 0.987 118 T CA -0.392 61.736 62.100 0.046 0.000 0.993 118 T CB 1.659 70.533 68.868 0.009 0.000 0.939 118 T HN 0.291 nan 8.240 nan 0.000 0.449 119 V N 3.918 123.887 119.914 0.092 0.000 2.357 119 V HA 0.688 4.808 4.120 0.000 0.000 0.281 119 V C -0.126 176.029 176.094 0.102 0.000 1.015 119 V CA -0.355 61.992 62.300 0.078 0.000 0.827 119 V CB 0.600 32.459 31.823 0.061 0.000 1.018 119 V HN 1.144 nan 8.190 nan 0.000 0.432 120 S N 2.864 118.630 115.700 0.109 0.000 2.694 120 S HA 0.525 4.995 4.470 0.000 0.000 0.273 120 S C 0.370 175.002 174.600 0.053 0.000 1.180 120 S CA 0.060 58.313 58.200 0.088 0.000 0.864 120 S CB 1.566 64.839 63.200 0.121 0.000 1.198 120 S HN 0.273 nan 8.310 nan 0.000 0.499 121 S N 1.329 117.032 115.700 0.005 0.000 2.321 121 S HA 0.637 5.107 4.470 0.000 0.000 0.188 121 S C 1.224 175.788 174.600 -0.060 0.000 1.080 121 S CA 0.385 58.569 58.200 -0.027 0.000 1.198 121 S CB -1.499 61.673 63.200 -0.046 0.000 0.926 121 S HN 2.011 nan 8.310 nan 0.000 0.426 122 A N 1.793 124.518 122.820 -0.158 0.000 2.651 122 A HA -0.187 4.133 4.320 0.000 0.000 0.289 122 A C 0.273 177.755 177.584 -0.169 0.000 1.912 122 A CA 1.056 52.913 52.037 -0.300 0.000 2.097 122 A CB -0.729 17.833 19.000 -0.730 0.000 1.254 122 A HN 0.606 nan 8.150 nan 0.000 0.541 123 Q N 0.781 120.494 119.800 -0.144 0.000 2.257 123 Q HA 0.619 4.959 4.340 0.000 0.000 0.262 123 Q C -0.278 175.793 176.000 0.117 0.000 0.997 123 Q CA -0.240 55.564 55.803 0.001 0.000 0.873 123 Q CB 1.168 29.903 28.738 -0.004 0.000 1.312 123 Q HN 0.676 nan 8.270 nan 0.000 0.450 124 T N 3.113 117.773 114.554 0.177 0.000 2.761 124 T HA 0.017 4.367 4.350 0.000 0.000 0.262 124 T C -0.114 174.719 174.700 0.221 0.000 0.968 124 T CA 0.776 63.025 62.100 0.247 0.000 1.235 124 T CB -0.759 68.198 68.868 0.148 0.000 0.925 124 T HN 0.588 nan 8.240 nan 0.000 0.545 125 T N 1.933 116.653 114.554 0.277 0.000 2.749 125 T HA 0.665 5.015 4.350 0.000 0.000 0.287 125 T C 0.387 175.235 174.700 0.246 0.000 0.970 125 T CA -0.953 61.266 62.100 0.198 0.000 0.980 125 T CB 0.896 69.841 68.868 0.129 0.000 0.924 125 T HN 0.548 nan 8.240 nan 0.000 0.456 126 A N 6.559 129.491 122.820 0.187 0.000 2.346 126 A HA 0.665 4.985 4.320 0.000 0.000 0.252 126 A C -2.011 175.601 177.584 0.047 0.000 1.089 126 A CA -1.386 50.742 52.037 0.151 0.000 0.797 126 A CB -0.185 18.887 19.000 0.119 0.000 1.047 126 A HN 0.822 nan 8.150 nan 0.000 0.494 127 P HA 0.306 nan 4.420 nan 0.000 0.278 127 P C -0.702 176.556 177.300 -0.070 0.000 1.258 127 P CA -0.333 62.752 63.100 -0.025 0.000 0.811 127 P CB 1.319 32.931 31.700 -0.146 0.000 1.063 128 S N -0.025 115.619 115.700 -0.093 0.000 2.475 128 S HA 0.433 4.903 4.470 0.000 0.000 0.298 128 S C -0.228 174.091 174.600 -0.468 0.000 1.119 128 S CA -0.586 57.452 58.200 -0.270 0.000 1.085 128 S CB 0.897 63.977 63.200 -0.199 0.000 1.028 128 S HN 0.214 nan 8.310 nan 0.000 0.489 129 V N 4.230 123.794 119.914 -0.584 0.000 2.444 129 V HA 0.467 4.587 4.120 0.000 0.000 0.294 129 V C -1.505 174.245 176.094 -0.573 0.000 1.022 129 V CA -0.625 61.393 62.300 -0.469 0.000 0.850 129 V CB 0.802 32.475 31.823 -0.250 0.000 0.992 129 V HN 0.811 nan 8.190 nan 0.000 0.426 130 Y N 6.047 126.362 120.300 0.024 0.000 2.429 130 Y HA 0.605 5.155 4.550 0.000 0.000 0.342 130 Y C -2.174 173.755 175.900 0.048 0.000 1.004 130 Y CA -2.975 55.147 58.100 0.036 0.000 1.075 130 Y CB 2.029 40.514 38.460 0.041 0.000 1.214 130 Y HN 0.407 nan 8.280 nan 0.000 0.455 131 P HA 0.335 nan 4.420 nan 0.000 0.276 131 P C -1.062 176.342 177.300 0.175 0.000 1.244 131 P CA -0.316 62.887 63.100 0.172 0.000 0.801 131 P CB 1.780 33.576 31.700 0.159 0.000 1.006 132 L N 1.071 122.387 121.223 0.156 0.000 2.442 132 L HA 0.545 4.885 4.340 0.000 0.000 0.261 132 L C 0.003 176.903 176.870 0.051 0.000 1.000 132 L CA -0.579 54.325 54.840 0.107 0.000 0.882 132 L CB 1.395 43.519 42.059 0.108 0.000 1.207 132 L HN 0.374 nan 8.230 nan 0.000 0.443 133 A N 4.003 126.862 122.820 0.064 0.000 2.325 133 A HA 0.941 5.261 4.320 0.000 0.000 0.333 133 A C -2.253 175.363 177.584 0.053 0.000 1.155 133 A CA -1.272 50.795 52.037 0.050 0.000 0.814 133 A CB 0.544 19.650 19.000 0.177 0.000 1.206 133 A HN 0.426 nan 8.150 nan 0.000 0.482 134 P HA 0.372 nan 4.420 nan 0.000 0.269 134 P C 0.325 177.676 177.300 0.085 0.000 1.217 134 P CA 0.372 63.499 63.100 0.045 0.000 0.783 134 P CB 0.996 32.725 31.700 0.049 0.000 0.898 135 G N -0.459 108.378 108.800 0.062 0.000 3.310 135 G HA2 0.156 4.116 3.960 0.000 0.000 0.174 135 G HA3 0.156 4.116 3.960 0.000 0.000 0.174 135 G C -0.788 174.143 174.900 0.050 0.000 1.097 135 G CA -0.457 44.681 45.100 0.063 0.000 0.795 135 G HN 0.588 nan 8.290 nan 0.000 0.670 136 C N 2.042 121.365 119.300 0.038 0.000 1.160 136 C HA 0.311 4.771 4.460 0.000 0.000 0.520 136 C C 1.823 176.829 174.990 0.027 0.000 1.266 136 C CA 0.926 59.961 59.018 0.028 0.000 1.876 136 C CB -2.262 25.490 27.740 0.020 0.000 3.371 136 C HN 1.949 nan 8.230 nan 0.000 0.594 137 G N 3.250 112.068 108.800 0.030 0.000 2.305 137 G HA2 -0.253 3.707 3.960 0.000 0.000 0.287 137 G HA3 -0.253 3.707 3.960 0.000 0.000 0.287 137 G C -0.322 174.596 174.900 0.029 0.000 1.036 137 G CA 0.535 45.652 45.100 0.028 0.000 0.887 137 G HN 0.837 nan 8.290 nan 0.000 0.505 138 D N 0.051 120.473 120.400 0.038 0.000 2.380 138 D HA 0.480 5.120 4.640 0.000 0.000 0.230 138 D C 2.050 178.377 176.300 0.045 0.000 1.154 138 D CA 0.612 54.634 54.000 0.037 0.000 0.859 138 D CB 0.523 41.345 40.800 0.038 0.000 1.045 138 D HN 0.270 nan 8.370 nan 0.000 0.495 139 T N 0.911 115.487 114.554 0.035 0.000 2.565 139 T HA -0.234 4.116 4.350 0.000 0.000 0.265 139 T C 0.886 175.615 174.700 0.048 0.000 1.082 139 T CA 1.619 63.741 62.100 0.037 0.000 1.173 139 T CB -1.351 67.533 68.868 0.026 0.000 0.864 139 T HN 0.882 nan 8.240 nan 0.000 0.425 140 T N -1.313 113.267 114.554 0.043 0.000 0.541 140 T HA -0.121 4.229 4.350 0.000 0.000 0.774 140 T C -0.009 174.719 174.700 0.046 0.000 0.992 140 T CA -0.006 62.123 62.100 0.047 0.000 4.077 140 T CB -1.647 67.267 68.868 0.077 0.000 2.303 140 T HN 0.762 nan 8.240 nan 0.000 0.398 141 S N 0.994 116.717 115.700 0.038 0.000 2.666 141 S HA 0.682 5.152 4.470 0.000 0.000 0.279 141 S C 1.980 176.609 174.600 0.048 0.000 1.149 141 S CA -0.291 57.929 58.200 0.034 0.000 1.020 141 S CB 1.333 64.545 63.200 0.020 0.000 1.127 141 S HN 1.554 nan 8.310 nan 0.000 0.537 142 S N 0.331 116.055 115.700 0.039 0.000 2.423 142 S HA -0.053 4.417 4.470 0.000 0.000 0.231 142 S C 0.822 175.453 174.600 0.052 0.000 1.014 142 S CA 1.006 59.234 58.200 0.047 0.000 0.965 142 S CB -0.739 62.481 63.200 0.033 0.000 0.785 142 S HN 0.824 nan 8.310 nan 0.000 0.495 143 T N 0.334 114.906 114.554 0.030 0.000 2.791 143 T HA 0.697 5.047 4.350 0.000 0.000 0.288 143 T C -0.645 174.049 174.700 -0.010 0.000 0.999 143 T CA -0.781 61.327 62.100 0.012 0.000 0.952 143 T CB 1.388 70.252 68.868 -0.006 0.000 0.938 143 T HN 0.025 nan 8.240 nan 0.000 0.444 144 V N 4.133 124.029 119.914 -0.030 0.000 2.532 144 V HA 0.684 4.804 4.120 0.000 0.000 0.295 144 V C 0.960 176.938 176.094 -0.193 0.000 1.041 144 V CA -0.710 61.526 62.300 -0.105 0.000 0.926 144 V CB 1.757 33.482 31.823 -0.163 0.000 0.992 144 V HN 1.130 nan 8.190 nan 0.000 0.457 145 T N 4.799 119.242 114.554 -0.185 0.000 2.829 145 T HA 0.786 5.136 4.350 0.000 0.000 0.282 145 T C -0.810 173.723 174.700 -0.278 0.000 0.990 145 T CA -0.417 61.555 62.100 -0.212 0.000 1.028 145 T CB 0.722 69.520 68.868 -0.116 0.000 0.951 145 T HN 0.393 nan 8.240 nan 0.000 0.460 146 L N 2.460 123.472 121.223 -0.353 0.000 2.283 146 L HA 0.950 5.290 4.340 0.000 0.000 0.259 146 L C 0.665 177.412 176.870 -0.206 0.000 1.027 146 L CA -1.132 53.511 54.840 -0.328 0.000 0.828 146 L CB 2.304 44.077 42.059 -0.477 0.000 1.380 146 L HN 0.984 nan 8.230 nan 0.000 0.425 147 G N -1.058 107.767 108.800 0.041 0.000 2.749 147 G HA2 0.607 4.567 3.960 0.000 0.000 0.300 147 G HA3 0.607 4.567 3.960 0.000 0.000 0.300 147 G C -2.200 172.991 174.900 0.484 0.000 1.352 147 G CA -0.361 44.913 45.100 0.290 0.000 0.789 147 G HN 0.580 nan 8.290 nan 0.000 0.509 148 c N -0.443 118.409 118.600 0.419 0.000 2.608 148 c HA 0.618 5.188 4.570 0.000 0.000 0.325 148 c C -0.715 173.485 174.090 0.184 0.000 1.147 148 c CA -0.611 55.853 56.329 0.226 0.000 1.359 148 c CB 0.722 43.245 42.510 0.021 0.000 1.912 148 c HN 0.774 nan 8.230 nan 0.000 0.466 149 L N 4.946 126.272 121.223 0.172 0.000 2.276 149 L HA 0.713 5.053 4.340 0.000 0.000 0.286 149 L C -0.553 176.388 176.870 0.119 0.000 1.061 149 L CA 0.261 55.213 54.840 0.187 0.000 0.807 149 L CB 1.181 43.404 42.059 0.273 0.000 1.177 149 L HN 0.490 nan 8.230 nan 0.000 0.429 150 V N 6.023 126.010 119.914 0.121 0.000 2.293 150 V HA 0.441 4.561 4.120 0.000 0.000 0.275 150 V C -0.036 176.179 176.094 0.202 0.000 1.021 150 V CA -0.683 61.663 62.300 0.076 0.000 0.815 150 V CB 0.978 32.812 31.823 0.018 0.000 1.025 150 V HN 0.762 nan 8.190 nan 0.000 0.448 151 K N 3.208 123.703 120.400 0.159 0.000 2.207 151 K HA 0.664 4.984 4.320 0.000 0.000 0.255 151 K C 0.554 177.258 176.600 0.172 0.000 0.941 151 K CA 0.043 56.447 56.287 0.196 0.000 0.825 151 K CB 1.699 34.341 32.500 0.237 0.000 1.119 151 K HN 0.930 nan 8.250 nan 0.000 0.430 152 G N 3.719 112.594 108.800 0.124 0.000 2.387 152 G HA2 -0.260 3.700 3.960 0.000 0.000 0.270 152 G HA3 -0.260 3.700 3.960 0.000 0.000 0.270 152 G C -0.977 173.996 174.900 0.122 0.000 0.957 152 G CA 0.961 46.103 45.100 0.070 0.000 1.352 152 G HN 0.629 nan 8.290 nan 0.000 0.457 153 Y N -0.593 119.738 120.300 0.051 0.000 2.609 153 Y HA 0.894 5.444 4.550 0.000 0.000 0.342 153 Y C -0.795 175.222 175.900 0.196 0.000 1.058 153 Y CA -3.294 54.806 58.100 -0.001 0.000 1.055 153 Y CB 1.544 39.846 38.460 -0.264 0.000 1.292 153 Y HN 0.788 nan 8.280 nan 0.000 0.476 154 F N 2.976 123.092 119.950 0.277 0.000 2.680 154 F HA 0.622 5.149 4.527 0.000 0.000 0.315 154 F C -3.177 172.894 175.800 0.453 0.000 1.099 154 F CA -1.660 56.510 58.000 0.284 0.000 1.033 154 F CB 2.171 41.184 39.000 0.022 0.000 1.285 154 F HN 0.504 nan 8.300 nan 0.000 0.457 155 P HA 0.294 nan 4.420 nan 0.000 0.314 155 P C -1.011 176.382 177.300 0.156 0.000 1.306 155 P CA -0.306 62.326 63.100 -0.781 0.000 0.782 155 P CB 1.398 32.489 31.700 -1.014 0.000 1.337 156 E N 0.250 120.529 120.200 0.131 0.000 2.422 156 E HA 0.152 4.502 4.350 0.000 0.000 0.260 156 E C -1.733 174.926 176.600 0.097 0.000 1.108 156 E CA -0.649 55.855 56.400 0.175 0.000 0.943 156 E CB -0.269 29.386 29.700 -0.075 0.000 0.961 156 E HN 0.460 nan 8.360 nan 0.000 0.443 157 P HA 0.347 nan 4.420 nan 0.000 0.310 157 P C -0.984 176.348 177.300 0.054 0.000 1.292 157 P CA -0.553 62.598 63.100 0.084 0.000 0.861 157 P CB 1.452 33.159 31.700 0.012 0.000 1.337 158 V N -4.568 115.284 119.914 -0.103 0.000 3.046 158 V HA 0.809 4.929 4.120 0.000 0.000 0.316 158 V C -0.571 175.450 176.094 -0.122 0.000 1.104 158 V CA -0.587 61.581 62.300 -0.220 0.000 1.006 158 V CB 1.395 32.858 31.823 -0.600 0.000 1.058 158 V HN 0.502 nan 8.190 nan 0.000 0.440 159 T N 1.918 116.401 114.554 -0.119 0.000 2.809 159 T HA 0.669 5.019 4.350 0.000 0.000 0.284 159 T C -0.702 173.928 174.700 -0.117 0.000 0.992 159 T CA -0.267 61.779 62.100 -0.089 0.000 0.957 159 T CB 1.314 70.141 68.868 -0.068 0.000 0.942 159 T HN 0.736 nan 8.240 nan 0.000 0.439 160 V N 4.396 124.249 119.914 -0.101 0.000 2.495 160 V HA 0.806 4.926 4.120 0.000 0.000 0.298 160 V C 0.265 176.271 176.094 -0.147 0.000 1.031 160 V CA -0.739 61.464 62.300 -0.162 0.000 0.871 160 V CB 1.830 33.580 31.823 -0.122 0.000 0.988 160 V HN 1.087 nan 8.190 nan 0.000 0.432 161 T N 0.123 114.524 114.554 -0.255 0.000 2.883 161 T HA 0.713 5.063 4.350 0.000 0.000 0.301 161 T C -1.529 172.998 174.700 -0.288 0.000 1.158 161 T CA -0.753 61.266 62.100 -0.135 0.000 1.007 161 T CB 1.756 70.588 68.868 -0.059 0.000 1.186 161 T HN 0.433 nan 8.240 nan 0.000 0.499 162 W N 0.457 121.745 121.300 -0.020 0.000 2.632 162 W HA 0.590 5.250 4.660 0.000 0.000 0.328 162 W C 0.181 176.698 176.519 -0.003 0.000 1.044 162 W CA -0.391 56.947 57.345 -0.012 0.000 1.225 162 W CB 0.817 30.266 29.460 -0.018 0.000 1.396 162 W HN 0.851 nan 8.180 nan 0.000 0.499 163 N N 1.483 120.308 118.700 0.208 0.000 2.716 163 N HA -0.245 4.495 4.740 0.000 0.000 0.250 163 N C 0.024 175.582 175.510 0.080 0.000 1.033 163 N CA 1.563 54.694 53.050 0.135 0.000 0.727 163 N CB -1.384 37.195 38.487 0.153 0.000 0.950 163 N HN 0.488 nan 8.380 nan 0.000 0.541 164 S N -2.172 113.553 115.700 0.042 0.000 3.550 164 S HA -0.123 4.347 4.470 0.000 0.000 0.372 164 S C 1.536 176.155 174.600 0.032 0.000 0.966 164 S CA 1.658 59.868 58.200 0.017 0.000 1.229 164 S CB -1.585 61.622 63.200 0.012 0.000 0.917 164 S HN 1.406 nan 8.310 nan 0.000 0.496 165 G N 0.220 109.052 108.800 0.053 0.000 2.328 165 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 165 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 165 G C 1.138 176.072 174.900 0.057 0.000 1.014 165 G CA 1.034 46.167 45.100 0.055 0.000 0.620 165 G HN 1.803 nan 8.290 nan 0.000 0.530 166 A N -0.604 122.250 122.820 0.057 0.000 1.986 166 A HA 0.266 4.586 4.320 0.000 0.000 0.220 166 A C 1.582 179.198 177.584 0.053 0.000 1.171 166 A CA 2.068 54.135 52.037 0.050 0.000 0.640 166 A CB -0.097 18.934 19.000 0.052 0.000 0.811 166 A HN 1.489 nan 8.150 nan 0.000 0.451 167 L N 0.509 121.779 121.223 0.079 0.000 2.435 167 L HA 0.424 4.764 4.340 0.000 0.000 0.253 167 L C 0.692 177.596 176.870 0.057 0.000 1.087 167 L CA 0.576 55.452 54.840 0.060 0.000 0.950 167 L CB 0.839 42.947 42.059 0.081 0.000 1.304 167 L HN 0.169 nan 8.230 nan 0.000 0.453 168 S N -0.373 115.342 115.700 0.024 0.000 2.575 168 S HA 0.115 4.585 4.470 0.000 0.000 0.237 168 S C 1.278 175.847 174.600 -0.052 0.000 0.975 168 S CA 0.026 58.231 58.200 0.008 0.000 0.960 168 S CB -0.296 62.913 63.200 0.015 0.000 0.822 168 S HN 0.703 nan 8.310 nan 0.000 0.472 169 S N 2.367 118.027 115.700 -0.066 0.000 2.216 169 S HA -0.162 4.308 4.470 0.000 0.000 0.307 169 S C 0.411 174.922 174.600 -0.149 0.000 1.377 169 S CA 0.969 59.114 58.200 -0.091 0.000 2.456 169 S CB -1.199 61.950 63.200 -0.085 0.000 0.574 169 S HN 0.449 nan 8.310 nan 0.000 0.352 170 D N 0.925 121.217 120.400 -0.181 0.000 2.402 170 D HA 0.459 5.099 4.640 0.000 0.000 0.235 170 D C -1.232 174.849 176.300 -0.364 0.000 1.226 170 D CA -0.106 53.741 54.000 -0.255 0.000 0.918 170 D CB 0.021 40.718 40.800 -0.172 0.000 1.043 170 D HN 0.333 nan 8.370 nan 0.000 0.506 171 V N 4.386 124.043 119.914 -0.429 0.000 2.540 171 V HA 0.395 4.515 4.120 0.000 0.000 0.302 171 V C -0.618 175.176 176.094 -0.499 0.000 1.035 171 V CA -0.806 61.263 62.300 -0.385 0.000 0.873 171 V CB 1.811 33.531 31.823 -0.171 0.000 0.992 171 V HN 0.517 nan 8.190 nan 0.000 0.428 172 H N 1.333 120.294 119.070 -0.182 0.000 2.906 172 H HA 0.521 5.077 4.556 0.000 0.000 0.324 172 H C -0.465 174.618 175.328 -0.408 0.000 0.973 172 H CA -0.371 55.464 56.048 -0.356 0.000 1.321 172 H CB 1.643 31.094 29.762 -0.518 0.000 1.535 172 H HN 0.590 nan 8.280 nan 0.000 0.518 173 T N 4.564 118.991 114.554 -0.213 0.000 2.756 173 T HA 0.262 4.612 4.350 0.000 0.000 0.290 173 T C -0.266 174.321 174.700 -0.188 0.000 0.985 173 T CA -0.615 61.433 62.100 -0.086 0.000 0.955 173 T CB 0.007 68.886 68.868 0.019 0.000 0.930 173 T HN 0.226 nan 8.240 nan 0.000 0.451 174 F N 4.899 124.911 119.950 0.104 0.000 2.389 174 F HA 0.363 4.890 4.527 0.000 0.000 0.337 174 F C -1.324 174.511 175.800 0.058 0.000 1.112 174 F CA -2.343 55.700 58.000 0.071 0.000 1.192 174 F CB 0.206 39.243 39.000 0.062 0.000 1.185 174 F HN 0.335 nan 8.300 nan 0.000 0.552 175 P HA 0.103 nan 4.420 nan 0.000 0.267 175 P C -0.659 176.705 177.300 0.108 0.000 1.200 175 P CA -0.257 62.910 63.100 0.112 0.000 0.772 175 P CB 0.594 32.344 31.700 0.084 0.000 0.855 176 A N 2.575 125.416 122.820 0.035 0.000 2.366 176 A HA 0.449 4.769 4.320 0.000 0.000 0.250 176 A C -0.147 177.464 177.584 0.045 0.000 1.099 176 A CA -0.172 51.877 52.037 0.019 0.000 0.794 176 A CB 0.185 19.084 19.000 -0.168 0.000 1.056 176 A HN 0.399 nan 8.150 nan 0.000 0.499 177 V N 0.624 120.612 119.914 0.122 0.000 2.808 177 V HA 0.268 4.388 4.120 0.000 0.000 0.308 177 V C -0.529 175.707 176.094 0.236 0.000 1.099 177 V CA -0.377 62.016 62.300 0.155 0.000 0.920 177 V CB 1.844 33.724 31.823 0.096 0.000 1.014 177 V HN 0.730 nan 8.190 nan 0.000 0.425 178 L N 4.382 125.736 121.223 0.219 0.000 2.334 178 L HA 0.428 4.768 4.340 0.000 0.000 0.286 178 L C 0.283 177.167 176.870 0.023 0.000 1.108 178 L CA 0.268 55.166 54.840 0.097 0.000 0.875 178 L CB 0.596 42.706 42.059 0.085 0.000 1.246 178 L HN 0.719 nan 8.230 nan 0.000 0.439 179 Q N 3.293 123.089 119.800 -0.008 0.000 2.400 179 Q HA 0.215 4.555 4.340 0.000 0.000 0.255 179 Q C -0.263 175.711 176.000 -0.044 0.000 1.008 179 Q CA -0.427 55.368 55.803 -0.013 0.000 0.841 179 Q CB 1.048 29.786 28.738 0.001 0.000 1.220 179 Q HN 0.652 nan 8.270 nan 0.000 0.474 180 S N 3.387 119.061 115.700 -0.044 0.000 3.572 180 S HA -0.214 4.256 4.470 0.000 0.000 0.394 180 S C 0.866 175.406 174.600 -0.100 0.000 0.923 180 S CA 0.770 58.934 58.200 -0.060 0.000 1.291 180 S CB -1.786 61.386 63.200 -0.046 0.000 0.914 180 S HN 1.355 nan 8.310 nan 0.000 0.545 181 G N -0.628 108.096 108.800 -0.127 0.000 2.196 181 G HA2 -0.315 3.645 3.960 0.000 0.000 0.268 181 G HA3 -0.315 3.645 3.960 0.000 0.000 0.268 181 G C -0.036 174.707 174.900 -0.260 0.000 0.975 181 G CA 0.782 45.761 45.100 -0.202 0.000 0.648 181 G HN 0.782 nan 8.290 nan 0.000 0.538 182 L N -0.921 120.172 121.223 -0.216 0.000 2.381 182 L HA 0.617 4.957 4.340 0.000 0.000 0.268 182 L C -0.232 176.468 176.870 -0.283 0.000 0.997 182 L CA -1.558 53.155 54.840 -0.212 0.000 0.818 182 L CB 1.543 43.537 42.059 -0.108 0.000 1.310 182 L HN -0.004 nan 8.230 nan 0.000 0.416 183 Y N 0.695 120.808 120.300 -0.311 0.000 2.299 183 Y HA 0.436 4.986 4.550 0.000 0.000 0.326 183 Y C 0.438 175.998 175.900 -0.566 0.000 1.164 183 Y CA -0.526 57.229 58.100 -0.576 0.000 1.234 183 Y CB 1.572 39.378 38.460 -1.089 0.000 1.219 183 Y HN 0.370 nan 8.280 nan 0.000 0.497 184 T N 5.264 119.807 114.554 -0.018 0.000 2.881 184 T HA 0.648 4.998 4.350 0.000 0.000 0.290 184 T C -1.307 173.509 174.700 0.193 0.000 1.000 184 T CA -0.646 61.522 62.100 0.114 0.000 0.978 184 T CB 1.046 69.972 68.868 0.095 0.000 0.997 184 T HN 0.456 nan 8.240 nan 0.000 0.443 185 L N 0.540 121.929 121.223 0.277 0.000 2.409 185 L HA 1.001 5.341 4.340 0.000 0.000 0.255 185 L C -0.738 176.262 176.870 0.217 0.000 1.027 185 L CA -0.502 54.483 54.840 0.243 0.000 0.834 185 L CB 1.736 43.959 42.059 0.272 0.000 1.426 185 L HN 0.494 nan 8.230 nan 0.000 0.411 186 T N 0.587 115.291 114.554 0.250 0.000 2.893 186 T HA 0.767 5.117 4.350 0.000 0.000 0.291 186 T C -1.287 173.673 174.700 0.434 0.000 1.028 186 T CA -0.364 61.907 62.100 0.286 0.000 0.995 186 T CB 1.397 70.368 68.868 0.171 0.000 1.051 186 T HN 0.905 nan 8.240 nan 0.000 0.470 187 S N 1.635 117.584 115.700 0.415 0.000 2.575 187 S HA 0.706 5.176 4.470 0.000 0.000 0.278 187 S C -0.794 174.108 174.600 0.503 0.000 1.139 187 S CA -0.646 57.835 58.200 0.467 0.000 0.954 187 S CB 0.955 64.421 63.200 0.442 0.000 1.054 187 S HN 0.842 nan 8.310 nan 0.000 0.483 188 S N 2.924 118.822 115.700 0.329 0.000 2.568 188 S HA 0.908 5.378 4.470 0.000 0.000 0.302 188 S C -0.626 173.776 174.600 -0.330 0.000 1.082 188 S CA -0.693 57.542 58.200 0.059 0.000 1.009 188 S CB 1.584 64.883 63.200 0.165 0.000 1.069 188 S HN 1.107 nan 8.310 nan 0.000 0.500 189 V N 0.444 119.950 119.914 -0.680 0.000 3.159 189 V HA 0.810 4.930 4.120 0.000 0.000 0.308 189 V C -1.038 174.746 176.094 -0.517 0.000 1.190 189 V CA -0.233 61.557 62.300 -0.849 0.000 1.037 189 V CB 2.283 33.074 31.823 -1.719 0.000 1.060 189 V HN 1.126 nan 8.190 nan 0.000 0.437 190 T N 2.521 116.848 114.554 -0.380 0.000 2.876 190 T HA 0.717 5.067 4.350 0.000 0.000 0.289 190 T C -1.264 173.324 174.700 -0.187 0.000 1.014 190 T CA -0.194 61.761 62.100 -0.242 0.000 0.986 190 T CB 1.395 70.171 68.868 -0.153 0.000 1.021 190 T HN 1.057 nan 8.240 nan 0.000 0.458 191 S N 1.966 117.588 115.700 -0.131 0.000 2.603 191 S HA 0.588 5.058 4.470 0.000 0.000 0.274 191 S C -0.758 173.862 174.600 0.033 0.000 1.168 191 S CA -0.630 57.548 58.200 -0.036 0.000 0.963 191 S CB 1.158 64.364 63.200 0.010 0.000 1.078 191 S HN 0.590 nan 8.310 nan 0.000 0.477 192 S N 2.276 118.002 115.700 0.044 0.000 2.652 192 S HA 0.587 5.057 4.470 0.000 0.000 0.270 192 S C 0.407 175.067 174.600 0.099 0.000 1.243 192 S CA 0.250 58.489 58.200 0.064 0.000 0.999 192 S CB 1.098 64.320 63.200 0.036 0.000 0.973 192 S HN 1.972 nan 8.310 nan 0.000 0.544 193 T N -1.633 112.982 114.554 0.102 0.000 4.131 193 T HA -0.220 4.130 4.350 0.000 0.000 0.347 193 T C 0.638 175.446 174.700 0.180 0.000 0.755 193 T CA 1.277 63.435 62.100 0.097 0.000 1.936 193 T CB -2.581 66.328 68.868 0.069 0.000 1.861 193 T HN 0.838 nan 8.240 nan 0.000 0.863 194 W N 1.755 123.055 121.300 0.000 0.000 2.194 194 W HA -0.187 4.473 4.660 0.000 0.000 0.325 194 W C -1.255 175.272 176.519 0.014 0.000 1.247 194 W CA 1.920 59.267 57.345 0.004 0.000 1.129 194 W CB -1.304 28.157 29.460 0.003 0.000 1.146 194 W HN 0.425 nan 8.180 nan 0.000 0.471 195 P HA -0.213 nan 4.420 nan 0.000 0.214 195 P C 1.718 178.730 177.300 -0.480 0.000 1.163 195 P CA 3.153 65.582 63.100 -1.120 0.000 0.883 195 P CB -0.575 30.598 31.700 -0.879 0.000 0.788 196 S N -2.063 113.495 115.700 -0.235 0.000 2.727 196 S HA -0.027 4.443 4.470 0.000 0.000 0.226 196 S C 1.763 176.334 174.600 -0.050 0.000 0.963 196 S CA 0.434 58.559 58.200 -0.125 0.000 0.950 196 S CB -0.491 62.662 63.200 -0.079 0.000 0.779 196 S HN 0.026 nan 8.310 nan 0.000 0.532 197 Q N 1.127 120.924 119.800 -0.006 0.000 2.511 197 Q HA 0.288 4.628 4.340 0.000 0.000 0.236 197 Q C -0.335 175.721 176.000 0.093 0.000 0.893 197 Q CA 0.981 56.821 55.803 0.061 0.000 0.947 197 Q CB 0.454 29.254 28.738 0.103 0.000 1.110 197 Q HN 0.467 nan 8.270 nan 0.000 0.591 198 T N -0.890 113.759 114.554 0.158 0.000 0.679 198 T HA 0.005 4.355 4.350 0.000 0.000 0.761 198 T C -1.632 173.219 174.700 0.252 0.000 0.989 198 T CA 0.264 62.478 62.100 0.190 0.000 4.013 198 T CB -0.853 68.078 68.868 0.106 0.000 2.270 198 T HN 0.054 nan 8.240 nan 0.000 0.397 199 V N 4.778 124.895 119.914 0.338 0.000 2.638 199 V HA 0.849 4.969 4.120 0.000 0.000 0.306 199 V C 0.052 176.334 176.094 0.314 0.000 1.052 199 V CA -0.549 61.948 62.300 0.329 0.000 0.885 199 V CB 2.704 34.715 31.823 0.314 0.000 0.999 199 V HN 1.023 nan 8.190 nan 0.000 0.424 200 T N 2.948 117.669 114.554 0.278 0.000 2.952 200 T HA 0.428 4.778 4.350 0.000 0.000 0.305 200 T C -0.476 174.193 174.700 -0.053 0.000 1.064 200 T CA -0.489 61.685 62.100 0.123 0.000 1.008 200 T CB 1.408 70.314 68.868 0.063 0.000 1.078 200 T HN 1.002 nan 8.240 nan 0.000 0.459 201 c N 2.841 121.230 118.600 -0.353 0.000 2.366 201 c HA 0.795 5.365 4.570 0.000 0.000 0.345 201 c C -0.390 173.425 174.090 -0.459 0.000 1.209 201 c CA -0.887 54.928 56.329 -0.857 0.000 2.050 201 c CB 0.199 41.813 42.510 -1.492 0.000 2.359 201 c HN 0.800 nan 8.230 nan 0.000 0.527 202 N N 2.458 120.896 118.700 -0.436 0.000 2.442 202 N HA 0.545 5.285 4.740 0.000 0.000 0.274 202 N C -1.110 174.245 175.510 -0.257 0.000 1.002 202 N CA -0.191 52.705 53.050 -0.256 0.000 0.910 202 N CB 2.033 40.415 38.487 -0.175 0.000 1.244 202 N HN 0.668 nan 8.380 nan 0.000 0.492 203 V N 0.659 120.447 119.914 -0.211 0.000 2.667 203 V HA 0.904 5.024 4.120 0.000 0.000 0.308 203 V C -0.118 175.893 176.094 -0.139 0.000 1.048 203 V CA -0.807 61.377 62.300 -0.192 0.000 0.928 203 V CB 1.668 33.369 31.823 -0.203 0.000 1.004 203 V HN 0.789 nan 8.190 nan 0.000 0.444 204 A N 2.152 124.898 122.820 -0.123 0.000 2.488 204 A HA 0.707 5.027 4.320 0.000 0.000 0.298 204 A C -1.187 176.376 177.584 -0.035 0.000 1.044 204 A CA -0.487 51.508 52.037 -0.071 0.000 0.693 204 A CB 1.359 20.321 19.000 -0.063 0.000 1.272 204 A HN 1.000 nan 8.150 nan 0.000 0.402 205 H N 3.894 122.884 119.070 -0.135 0.000 2.800 205 H HA 0.347 4.903 4.556 0.000 0.000 0.322 205 H C -2.416 172.869 175.328 -0.072 0.000 0.979 205 H CA -2.077 53.890 56.048 -0.134 0.000 1.277 205 H CB 2.313 31.997 29.762 -0.131 0.000 1.484 205 H HN 0.372 nan 8.280 nan 0.000 0.512 206 P HA -0.040 nan 4.420 nan 0.000 0.217 206 P C 1.224 178.364 177.300 -0.267 0.000 1.154 206 P CA 1.225 64.221 63.100 -0.172 0.000 0.841 206 P CB 0.175 31.802 31.700 -0.122 0.000 0.788 207 A N -0.121 122.405 122.820 -0.491 0.000 2.285 207 A HA -0.099 4.221 4.320 0.000 0.000 0.214 207 A C 1.620 179.045 177.584 -0.264 0.000 1.188 207 A CA 1.913 53.714 52.037 -0.392 0.000 0.707 207 A CB -1.273 17.470 19.000 -0.428 0.000 0.771 207 A HN 0.351 nan 8.150 nan 0.000 0.488 208 S N -2.263 113.304 115.700 -0.222 0.000 2.998 208 S HA 0.211 4.681 4.470 0.000 0.000 0.256 208 S C 0.488 175.081 174.600 -0.012 0.000 0.970 208 S CA 0.839 59.024 58.200 -0.025 0.000 1.238 208 S CB -1.054 62.229 63.200 0.138 0.000 1.170 208 S HN 1.726 nan 8.310 nan 0.000 0.663 209 S N 0.179 115.850 115.700 -0.049 0.000 3.491 209 S HA -0.178 4.292 4.470 0.000 0.000 0.371 209 S C 0.086 174.682 174.600 -0.006 0.000 0.980 209 S CA 0.992 59.174 58.200 -0.029 0.000 1.204 209 S CB -2.875 60.311 63.200 -0.024 0.000 0.915 209 S HN 0.694 nan 8.310 nan 0.000 0.482 210 T N 2.503 117.066 114.554 0.014 0.000 2.837 210 T HA 0.584 4.934 4.350 0.000 0.000 0.285 210 T C 0.060 174.754 174.700 -0.010 0.000 0.984 210 T CA -0.665 61.444 62.100 0.016 0.000 1.049 210 T CB 1.204 70.102 68.868 0.050 0.000 0.947 210 T HN 0.676 nan 8.240 nan 0.000 0.472 211 K N 1.733 122.117 120.400 -0.027 0.000 2.690 211 K HA 0.614 4.934 4.320 0.000 0.000 0.243 211 K C -1.533 175.035 176.600 -0.054 0.000 0.982 211 K CA -0.823 55.437 56.287 -0.045 0.000 0.955 211 K CB 1.137 33.614 32.500 -0.038 0.000 1.185 211 K HN 0.253 nan 8.250 nan 0.000 0.467 212 V N 1.482 121.350 119.914 -0.077 0.000 2.581 212 V HA 0.342 4.462 4.120 0.000 0.000 0.303 212 V C -0.654 175.381 176.094 -0.098 0.000 1.041 212 V CA -0.760 61.490 62.300 -0.083 0.000 0.907 212 V CB 1.894 33.657 31.823 -0.099 0.000 0.994 212 V HN 0.708 nan 8.190 nan 0.000 0.442 213 D N 3.095 123.448 120.400 -0.078 0.000 2.432 213 D HA 0.262 4.902 4.640 0.000 0.000 0.265 213 D C -0.289 175.974 176.300 -0.063 0.000 1.160 213 D CA -0.483 53.469 54.000 -0.080 0.000 0.911 213 D CB 1.306 42.075 40.800 -0.050 0.000 1.052 213 D HN 0.220 nan 8.370 nan 0.000 0.508 214 K N 1.657 122.004 120.400 -0.088 0.000 2.258 214 K HA 0.202 4.522 4.320 0.000 0.000 0.284 214 K C 0.186 176.784 176.600 -0.003 0.000 1.051 214 K CA -0.334 55.927 56.287 -0.044 0.000 0.923 214 K CB 1.848 34.313 32.500 -0.058 0.000 1.046 214 K HN 0.242 nan 8.250 nan 0.000 0.474 215 K N 1.902 122.331 120.400 0.048 0.000 2.098 215 K HA 0.359 4.679 4.320 0.000 0.000 0.261 215 K C -0.440 176.255 176.600 0.159 0.000 0.987 215 K CA -0.658 55.693 56.287 0.105 0.000 0.916 215 K CB 1.000 33.558 32.500 0.096 0.000 1.039 215 K HN 0.193 nan 8.250 nan 0.000 0.455 216 V N 0.000 120.062 119.914 0.247 0.000 2.409 216 V HA 0.000 4.120 4.120 0.000 0.000 0.244 216 V CA 0.000 62.483 62.300 0.306 0.000 1.235 216 V CB 0.000 31.979 31.823 0.260 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556