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 2fjf_1_R DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.712 29.700 0.021 0.000 0.812 2 V N 5.004 124.891 119.914 -0.045 0.000 2.493 2 V HA 0.089 4.209 4.120 -0.000 0.000 0.292 2 V C 0.544 176.552 176.094 -0.143 0.000 1.016 2 V CA 0.859 63.060 62.300 -0.165 0.000 1.097 2 V CB 0.184 31.694 31.823 -0.520 0.000 0.947 2 V HN 0.606 nan 8.190 nan 0.000 0.479 3 Q N 4.455 124.241 119.800 -0.023 0.000 2.702 3 Q HA 0.658 4.998 4.340 -0.000 0.000 0.289 3 Q C -2.267 173.803 176.000 0.117 0.000 0.923 3 Q CA -1.159 54.684 55.803 0.067 0.000 0.787 3 Q CB 1.857 30.645 28.738 0.083 0.000 1.476 3 Q HN 0.373 nan 8.270 nan 0.000 0.402 4 L N 1.641 122.947 121.223 0.139 0.000 2.343 4 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 4 L C -1.229 175.700 176.870 0.099 0.000 0.996 4 L CA -0.721 54.182 54.840 0.105 0.000 0.831 4 L CB 1.955 44.090 42.059 0.127 0.000 1.232 4 L HN 0.664 nan 8.230 nan 0.000 0.413 5 V N 3.797 123.748 119.914 0.062 0.000 2.448 5 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 5 V C -0.006 176.141 176.094 0.088 0.000 1.025 5 V CA -0.870 61.478 62.300 0.079 0.000 0.859 5 V CB 1.895 33.753 31.823 0.058 0.000 0.988 5 V HN 0.661 nan 8.190 nan 0.000 0.431 6 E N 2.566 122.843 120.200 0.128 0.000 2.222 6 E HA 0.774 5.124 4.350 -0.000 0.000 0.272 6 E C -0.480 176.200 176.600 0.132 0.000 0.982 6 E CA -0.463 56.039 56.400 0.170 0.000 0.842 6 E CB 2.101 31.949 29.700 0.246 0.000 1.144 6 E HN 0.831 nan 8.360 nan 0.000 0.397 7 S N -0.587 115.194 115.700 0.134 0.000 2.656 7 S HA 0.764 5.234 4.470 -0.000 0.000 0.273 7 S C 0.465 175.106 174.600 0.068 0.000 1.168 7 S CA -0.249 58.002 58.200 0.086 0.000 0.817 7 S CB 1.741 64.981 63.200 0.067 0.000 1.146 7 S HN 0.815 nan 8.310 nan 0.000 0.475 8 G N -0.636 108.177 108.800 0.021 0.000 2.255 8 G HA2 0.105 4.065 3.960 -0.000 0.000 0.196 8 G HA3 0.105 4.065 3.960 -0.000 0.000 0.196 8 G C 0.549 175.406 174.900 -0.071 0.000 0.998 8 G CA 0.005 45.090 45.100 -0.026 0.000 0.656 8 G HN 1.490 nan 8.290 nan 0.000 0.490 9 G N -0.018 108.749 108.800 -0.055 0.000 2.539 9 G HA2 0.740 4.700 3.960 -0.000 0.000 0.258 9 G HA3 0.740 4.700 3.960 -0.000 0.000 0.258 9 G C 0.467 175.338 174.900 -0.049 0.000 1.202 9 G CA 0.629 45.687 45.100 -0.071 0.000 0.851 9 G HN 1.539 nan 8.290 nan 0.000 0.556 10 G N -0.806 107.965 108.800 -0.048 0.000 2.427 10 G HA2 0.413 4.373 3.960 -0.000 0.000 0.306 10 G HA3 0.413 4.373 3.960 -0.000 0.000 0.306 10 G C -1.520 173.373 174.900 -0.012 0.000 1.280 10 G CA -0.914 44.168 45.100 -0.030 0.000 0.837 10 G HN 0.752 nan 8.290 nan 0.000 0.482 11 L N 0.954 122.180 121.223 0.005 0.000 2.292 11 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 11 L C -0.109 176.789 176.870 0.046 0.000 1.065 11 L CA -0.766 54.102 54.840 0.046 0.000 0.806 11 L CB 1.187 43.288 42.059 0.070 0.000 1.175 11 L HN 0.568 nan 8.230 nan 0.000 0.431 12 V N 1.322 121.273 119.914 0.061 0.000 3.078 12 V HA 0.466 4.586 4.120 -0.000 0.000 0.311 12 V C -0.614 175.519 176.094 0.064 0.000 1.138 12 V CA -1.189 61.138 62.300 0.045 0.000 1.007 12 V CB 1.715 33.542 31.823 0.007 0.000 1.045 12 V HN 0.619 nan 8.190 nan 0.000 0.432 13 Q N 1.189 121.015 119.800 0.044 0.000 2.394 13 Q HA 0.351 4.691 4.340 -0.000 0.000 0.248 13 Q C -2.507 173.510 176.000 0.029 0.000 0.992 13 Q CA -1.602 54.222 55.803 0.034 0.000 0.888 13 Q CB 0.813 29.562 28.738 0.019 0.000 1.257 13 Q HN 0.522 nan 8.270 nan 0.000 0.462 14 P HA -0.041 nan 4.420 nan 0.000 0.261 14 P C 0.524 177.834 177.300 0.016 0.000 1.183 14 P CA 1.175 64.290 63.100 0.025 0.000 0.761 14 P CB 0.248 31.957 31.700 0.015 0.000 0.785 15 G N 1.884 110.696 108.800 0.020 0.000 2.213 15 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.236 15 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.236 15 G C 0.621 175.524 174.900 0.006 0.000 0.991 15 G CA -0.188 44.919 45.100 0.012 0.000 0.629 15 G HN 0.873 nan 8.290 nan 0.000 0.517 16 G N -0.281 108.521 108.800 0.005 0.000 2.621 16 G HA2 0.561 4.521 3.960 -0.000 0.000 0.271 16 G HA3 0.561 4.521 3.960 -0.000 0.000 0.271 16 G C -0.038 174.845 174.900 -0.029 0.000 1.236 16 G CA 0.710 45.803 45.100 -0.011 0.000 0.958 16 G HN 0.871 nan 8.290 nan 0.000 0.512 17 S N -1.057 114.611 115.700 -0.053 0.000 2.513 17 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 17 S C -0.629 173.896 174.600 -0.125 0.000 1.087 17 S CA -0.387 57.759 58.200 -0.091 0.000 1.012 17 S CB 1.314 64.463 63.200 -0.083 0.000 1.044 17 S HN 0.420 nan 8.310 nan 0.000 0.485 18 L N 2.150 123.256 121.223 -0.195 0.000 2.434 18 L HA 0.619 4.959 4.340 -0.000 0.000 0.260 18 L C -0.496 176.205 176.870 -0.281 0.000 0.983 18 L CA -0.703 54.003 54.840 -0.224 0.000 0.820 18 L CB 2.156 44.056 42.059 -0.266 0.000 1.361 18 L HN 0.458 nan 8.230 nan 0.000 0.410 19 R N 2.975 123.336 120.500 -0.231 0.000 2.358 19 R HA 0.392 4.732 4.340 -0.000 0.000 0.309 19 R C -1.588 174.604 176.300 -0.179 0.000 1.026 19 R CA -0.791 55.172 56.100 -0.227 0.000 0.909 19 R CB 1.019 31.203 30.300 -0.193 0.000 1.153 19 R HN 0.381 nan 8.270 nan 0.000 0.515 20 L N 2.068 123.110 121.223 -0.302 0.000 2.426 20 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 20 L C 0.341 177.238 176.870 0.044 0.000 1.169 20 L CA 0.668 55.349 54.840 -0.265 0.000 0.836 20 L CB 1.438 43.067 42.059 -0.718 0.000 1.112 20 L HN 0.532 nan 8.230 nan 0.000 0.465 21 S N 0.776 116.608 115.700 0.220 0.000 2.566 21 S HA 0.570 5.040 4.470 -0.000 0.000 0.298 21 S C -1.055 173.755 174.600 0.349 0.000 1.083 21 S CA -0.546 57.836 58.200 0.302 0.000 0.978 21 S CB 1.666 65.001 63.200 0.225 0.000 1.073 21 S HN 0.706 nan 8.310 nan 0.000 0.491 22 c N 3.622 122.318 118.600 0.161 0.000 2.949 22 c HA 0.745 5.315 4.570 -0.000 0.000 0.306 22 c C 0.023 174.061 174.090 -0.087 0.000 1.045 22 c CA -0.514 55.840 56.329 0.042 0.000 1.414 22 c CB -1.482 40.953 42.510 -0.124 0.000 1.854 22 c HN 0.923 nan 8.230 nan 0.000 0.487 23 A N 4.084 126.870 122.820 -0.058 0.000 2.309 23 A HA 0.761 5.080 4.320 -0.000 0.000 0.290 23 A C 0.449 177.957 177.584 -0.126 0.000 1.206 23 A CA 0.237 52.212 52.037 -0.103 0.000 0.850 23 A CB 0.516 19.481 19.000 -0.058 0.000 1.118 23 A HN 1.611 nan 8.150 nan 0.000 0.523 24 A N 2.695 125.375 122.820 -0.234 0.000 2.304 24 A HA 0.735 5.055 4.320 -0.000 0.000 0.301 24 A C 0.304 177.696 177.584 -0.320 0.000 1.132 24 A CA -0.286 51.522 52.037 -0.381 0.000 0.819 24 A CB 0.438 18.919 19.000 -0.865 0.000 1.094 24 A HN 1.133 nan 8.150 nan 0.000 0.492 25 S N -0.209 115.344 115.700 -0.245 0.000 2.549 25 S HA 0.702 5.172 4.470 -0.000 0.000 0.280 25 S C 0.691 175.238 174.600 -0.087 0.000 1.109 25 S CA -0.079 58.030 58.200 -0.152 0.000 0.905 25 S CB 1.639 64.800 63.200 -0.065 0.000 1.081 25 S HN 2.370 nan 8.310 nan 0.000 0.477 26 G N 0.733 109.500 108.800 -0.056 0.000 2.205 26 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.261 26 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.261 26 G C -0.178 174.803 174.900 0.135 0.000 0.980 26 G CA 0.929 46.045 45.100 0.028 0.000 0.632 26 G HN 1.388 nan 8.290 nan 0.000 0.533 27 F N -1.886 118.001 119.950 -0.106 0.000 2.754 27 F HA 0.807 5.334 4.527 -0.000 0.000 0.320 27 F C -0.443 175.344 175.800 -0.022 0.000 1.156 27 F CA -0.959 57.005 58.000 -0.060 0.000 0.950 27 F CB 0.745 39.670 39.000 -0.125 0.000 1.388 27 F HN 0.014 nan 8.300 nan 0.000 0.485 28 T N 2.695 117.299 114.554 0.084 0.000 2.801 28 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 28 T C 1.273 176.016 174.700 0.072 0.000 1.020 28 T CA -0.278 61.805 62.100 -0.029 0.000 0.948 28 T CB 0.626 69.545 68.868 0.085 0.000 0.962 28 T HN 0.624 nan 8.240 nan 0.000 0.465 29 I N 2.313 122.759 120.570 -0.206 0.000 2.290 29 I HA -0.223 3.947 4.170 -0.000 0.000 0.253 29 I C 2.290 178.518 176.117 0.184 0.000 1.112 29 I CA 1.643 62.943 61.300 0.001 0.000 1.377 29 I CB -1.468 36.464 38.000 -0.113 0.000 1.060 29 I HN 0.605 nan 8.210 nan 0.000 0.428 30 S N -0.384 115.381 115.700 0.108 0.000 2.561 30 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 30 S C 1.376 176.038 174.600 0.103 0.000 0.977 30 S CA 0.620 58.871 58.200 0.085 0.000 0.926 30 S CB -0.614 62.609 63.200 0.039 0.000 0.769 30 S HN 0.483 nan 8.310 nan 0.000 0.533 31 D N 0.153 120.664 120.400 0.185 0.000 2.355 31 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 31 D C -0.459 175.762 176.300 -0.133 0.000 1.004 31 D CA 0.627 54.656 54.000 0.048 0.000 0.880 31 D CB 0.046 40.876 40.800 0.050 0.000 0.911 31 D HN 0.480 nan 8.370 nan 0.000 0.528 32 Y N -1.478 118.899 120.300 0.129 0.000 2.570 32 Y HA 0.344 4.894 4.550 -0.000 0.000 0.345 32 Y C -0.294 175.692 175.900 0.143 0.000 1.014 32 Y CA -1.456 56.732 58.100 0.147 0.000 1.063 32 Y CB 0.700 39.268 38.460 0.180 0.000 1.272 32 Y HN -0.234 nan 8.280 nan 0.000 0.477 33 W N 2.877 124.264 121.300 0.144 0.000 2.181 33 W HA 0.327 4.987 4.660 -0.000 0.000 0.335 33 W C -0.646 175.860 176.519 -0.022 0.000 1.310 33 W CA 0.088 57.449 57.345 0.027 0.000 1.226 33 W CB 0.276 29.710 29.460 -0.043 0.000 1.155 33 W HN 0.042 nan 8.180 nan 0.000 0.565 34 I N 3.443 124.087 120.570 0.123 0.000 2.404 34 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 34 I C -0.267 175.818 176.117 -0.053 0.000 0.992 34 I CA -1.250 60.042 61.300 -0.014 0.000 1.149 34 I CB 0.935 38.892 38.000 -0.072 0.000 1.315 34 I HN 0.425 nan 8.210 nan 0.000 0.446 35 H N 4.239 123.336 119.070 0.046 0.000 2.492 35 H HA 0.353 4.909 4.556 -0.000 0.000 0.345 35 H C -1.238 173.999 175.328 -0.151 0.000 1.136 35 H CA -0.387 55.720 56.048 0.099 0.000 1.202 35 H CB 1.587 31.448 29.762 0.164 0.000 1.524 35 H HN 0.470 nan 8.280 nan 0.000 0.506 36 W N 2.776 124.181 121.300 0.175 0.000 2.391 36 W HA 0.524 5.184 4.660 -0.000 0.000 0.311 36 W C -0.969 175.597 176.519 0.078 0.000 1.087 36 W CA -0.495 56.938 57.345 0.146 0.000 1.209 36 W CB 1.309 30.872 29.460 0.171 0.000 1.273 36 W HN 0.191 nan 8.180 nan 0.000 0.482 37 V N 4.832 124.988 119.914 0.404 0.000 2.623 37 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 37 V C -0.218 176.060 176.094 0.306 0.000 1.054 37 V CA -1.274 61.221 62.300 0.324 0.000 0.882 37 V CB 1.687 33.731 31.823 0.368 0.000 1.002 37 V HN 0.591 nan 8.190 nan 0.000 0.424 38 R N 3.509 124.054 120.500 0.074 0.000 2.832 38 R HA 0.807 5.147 4.340 -0.000 0.000 0.271 38 R C -0.849 175.437 176.300 -0.024 0.000 0.996 38 R CA -0.921 55.051 56.100 -0.214 0.000 0.977 38 R CB 2.205 32.023 30.300 -0.803 0.000 1.168 38 R HN 0.620 nan 8.270 nan 0.000 0.482 39 Q N 1.848 121.619 119.800 -0.049 0.000 2.490 39 Q HA 0.373 4.713 4.340 -0.000 0.000 0.255 39 Q C -1.161 174.850 176.000 0.017 0.000 0.997 39 Q CA -0.485 55.350 55.803 0.053 0.000 0.709 39 Q CB 1.831 30.678 28.738 0.183 0.000 1.255 39 Q HN 0.849 nan 8.270 nan 0.000 0.486 40 A N 4.475 127.306 122.820 0.019 0.000 2.531 40 A HA 0.277 4.597 4.320 -0.000 0.000 0.236 40 A C -2.170 175.449 177.584 0.058 0.000 1.062 40 A CA -0.740 51.322 52.037 0.042 0.000 0.760 40 A CB -0.298 18.731 19.000 0.048 0.000 0.995 40 A HN 0.571 nan 8.150 nan 0.000 0.501 41 P HA 0.113 nan 4.420 nan 0.000 0.255 41 P C 0.980 178.321 177.300 0.069 0.000 1.161 41 P CA 2.198 65.344 63.100 0.077 0.000 0.768 41 P CB 0.084 31.844 31.700 0.100 0.000 0.746 42 G N 1.836 110.674 108.800 0.063 0.000 2.179 42 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 42 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 42 G C 0.243 175.172 174.900 0.048 0.000 1.010 42 G CA 0.109 45.242 45.100 0.055 0.000 0.736 42 G HN 0.474 nan 8.290 nan 0.000 0.513 43 K N -0.505 119.925 120.400 0.050 0.000 2.312 43 K HA 0.755 5.075 4.320 -0.000 0.000 0.236 43 K C 1.112 177.741 176.600 0.047 0.000 1.079 43 K CA -0.148 56.167 56.287 0.046 0.000 0.900 43 K CB 0.514 33.042 32.500 0.047 0.000 1.297 43 K HN 0.292 nan 8.250 nan 0.000 0.498 44 G N 0.098 108.926 108.800 0.046 0.000 2.494 44 G HA2 0.468 4.428 3.960 -0.000 0.000 0.270 44 G HA3 0.468 4.428 3.960 -0.000 0.000 0.270 44 G C -0.651 174.292 174.900 0.071 0.000 1.423 44 G CA -0.649 44.480 45.100 0.048 0.000 1.055 44 G HN 0.249 nan 8.290 nan 0.000 0.536 45 L N 0.225 121.498 121.223 0.083 0.000 2.272 45 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 45 L C 0.124 177.079 176.870 0.140 0.000 1.032 45 L CA -0.220 54.700 54.840 0.134 0.000 0.810 45 L CB 1.708 43.866 42.059 0.165 0.000 1.205 45 L HN 0.431 nan 8.230 nan 0.000 0.422 46 E N 2.741 123.028 120.200 0.145 0.000 2.129 46 E HA 0.105 4.455 4.350 -0.000 0.000 0.268 46 E C -1.395 175.333 176.600 0.214 0.000 0.900 46 E CA -0.842 55.651 56.400 0.155 0.000 0.755 46 E CB 1.303 31.063 29.700 0.101 0.000 1.117 46 E HN 0.492 nan 8.360 nan 0.000 0.410 47 W N 5.310 126.646 121.300 0.061 0.000 2.251 47 W HA 0.080 4.740 4.660 0.000 0.000 0.327 47 W C -0.152 176.456 176.519 0.149 0.000 1.361 47 W CA 0.044 57.430 57.345 0.070 0.000 1.234 47 W CB 0.719 30.152 29.460 -0.045 0.000 1.212 47 W HN 0.320 nan 8.180 nan 0.000 0.557 48 V N 4.807 124.427 119.914 -0.490 0.000 2.743 48 V HA 0.464 4.584 4.120 -0.000 0.000 0.237 48 V C 0.733 176.322 176.094 -0.842 0.000 1.113 48 V CA 0.912 62.992 62.300 -0.367 0.000 1.141 48 V CB -0.476 31.421 31.823 0.124 0.000 0.873 48 V HN 0.717 nan 8.190 nan 0.000 0.486 49 A N -1.083 121.121 122.820 -1.027 0.000 2.612 49 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 49 A C -0.563 177.015 177.584 -0.010 0.000 1.075 49 A CA 0.138 51.820 52.037 -0.592 0.000 0.680 49 A CB 1.477 20.506 19.000 0.048 0.000 1.279 49 A HN 0.549 nan 8.150 nan 0.000 0.411 50 G N -0.321 108.779 108.800 0.500 0.000 2.682 50 G HA2 0.627 4.587 3.960 -0.000 0.000 0.300 50 G HA3 0.627 4.587 3.960 -0.000 0.000 0.300 50 G C -1.556 173.594 174.900 0.416 0.000 1.391 50 G CA -0.358 45.243 45.100 0.836 0.000 0.990 50 G HN 1.210 nan 8.290 nan 0.000 0.501 51 I N 0.973 121.650 120.570 0.177 0.000 2.465 51 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 51 I C 0.268 176.146 176.117 -0.399 0.000 1.014 51 I CA -0.379 60.871 61.300 -0.083 0.000 1.093 51 I CB 2.124 40.124 38.000 -0.000 0.000 1.267 51 I HN 0.454 nan 8.210 nan 0.000 0.431 52 T N 7.718 121.914 114.554 -0.596 0.000 2.868 52 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 52 T C -2.472 171.978 174.700 -0.416 0.000 1.028 52 T CA -0.579 60.994 62.100 -0.879 0.000 1.059 52 T CB 0.777 69.331 68.868 -0.524 0.000 0.991 52 T HN 0.408 nan 8.240 nan 0.000 0.531 53 P HA 0.152 nan 4.420 nan 0.000 0.265 53 P C 0.227 177.481 177.300 -0.076 0.000 1.187 53 P CA 0.717 63.749 63.100 -0.114 0.000 0.766 53 P CB 0.188 31.838 31.700 -0.082 0.000 0.820 54 A N 3.367 126.170 122.820 -0.028 0.000 3.132 54 A HA -0.104 4.216 4.320 -0.000 0.000 0.266 54 A C 1.443 179.015 177.584 -0.020 0.000 1.216 54 A CA 1.524 53.554 52.037 -0.012 0.000 0.985 54 A CB -2.485 16.512 19.000 -0.004 0.000 1.102 54 A HN 1.159 nan 8.150 nan 0.000 0.833 55 G N -2.817 105.957 108.800 -0.043 0.000 2.176 55 G HA2 0.056 4.016 3.960 -0.000 0.000 0.252 55 G HA3 0.056 4.016 3.960 -0.000 0.000 0.252 55 G C 1.721 176.599 174.900 -0.036 0.000 1.024 55 G CA 1.151 46.226 45.100 -0.041 0.000 0.755 55 G HN 2.203 nan 8.290 nan 0.000 0.507 56 G N -1.354 107.428 108.800 -0.030 0.000 2.421 56 G HA2 0.317 4.277 3.960 -0.000 0.000 0.217 56 G HA3 0.317 4.277 3.960 -0.000 0.000 0.217 56 G C 0.401 175.380 174.900 0.131 0.000 1.143 56 G CA 1.210 46.332 45.100 0.036 0.000 0.784 56 G HN 0.678 nan 8.290 nan 0.000 0.541 57 Y N -0.484 119.706 120.300 -0.182 0.000 2.581 57 Y HA 0.468 5.018 4.550 -0.000 0.000 0.337 57 Y C -0.452 175.233 175.900 -0.359 0.000 1.108 57 Y CA -0.994 56.944 58.100 -0.269 0.000 1.033 57 Y CB 1.962 40.256 38.460 -0.276 0.000 1.318 57 Y HN 0.089 nan 8.280 nan 0.000 0.459 58 T N -0.409 113.813 114.554 -0.553 0.000 2.908 58 T HA 0.807 5.157 4.350 -0.000 0.000 0.290 58 T C -1.594 172.693 174.700 -0.687 0.000 1.034 58 T CA -0.719 61.105 62.100 -0.461 0.000 1.010 58 T CB 1.866 70.530 68.868 -0.339 0.000 1.068 58 T HN 0.409 nan 8.240 nan 0.000 0.481 59 Y N -0.430 119.789 120.300 -0.136 0.000 2.553 59 Y HA 0.680 5.230 4.550 -0.000 0.000 0.347 59 Y C -1.074 174.705 175.900 -0.201 0.000 1.019 59 Y CA -1.266 56.901 58.100 0.112 0.000 1.032 59 Y CB 2.204 41.001 38.460 0.562 0.000 1.284 59 Y HN 0.744 nan 8.280 nan 0.000 0.466 60 Y N -0.001 120.641 120.300 0.571 0.000 2.504 60 Y HA 0.661 5.211 4.550 -0.000 0.000 0.344 60 Y C -0.061 176.037 175.900 0.329 0.000 1.023 60 Y CA -1.577 56.661 58.100 0.230 0.000 1.020 60 Y CB 1.787 40.324 38.460 0.129 0.000 1.282 60 Y HN 0.755 nan 8.280 nan 0.000 0.454 61 A N 1.432 124.426 122.820 0.290 0.000 2.483 61 A HA 0.088 4.408 4.320 -0.000 0.000 0.238 61 A C 0.753 178.472 177.584 0.225 0.000 1.070 61 A CA -0.055 52.196 52.037 0.357 0.000 0.770 61 A CB 0.174 19.306 19.000 0.221 0.000 1.008 61 A HN 0.913 nan 8.150 nan 0.000 0.497 62 D N 1.176 121.693 120.400 0.196 0.000 2.116 62 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 62 D C 2.358 178.680 176.300 0.036 0.000 0.998 62 D CA 2.306 56.374 54.000 0.114 0.000 0.836 62 D CB -0.441 40.419 40.800 0.100 0.000 0.951 62 D HN 0.715 nan 8.370 nan 0.000 0.449 63 S N -0.539 115.174 115.700 0.022 0.000 2.441 63 S HA -0.143 4.327 4.470 -0.000 0.000 0.242 63 S C 1.905 176.414 174.600 -0.152 0.000 1.018 63 S CA 0.972 59.148 58.200 -0.040 0.000 0.988 63 S CB -0.216 62.973 63.200 -0.017 0.000 0.778 63 S HN 0.147 nan 8.310 nan 0.000 0.498 64 V N 0.344 120.145 119.914 -0.188 0.000 3.562 64 V HA 0.281 4.401 4.120 -0.000 0.000 0.270 64 V C 0.781 176.662 176.094 -0.355 0.000 1.418 64 V CA -0.303 61.727 62.300 -0.450 0.000 1.033 64 V CB 0.110 31.662 31.823 -0.451 0.000 0.820 64 V HN 0.369 nan 8.190 nan 0.000 0.441 65 K N 0.963 121.269 120.400 -0.157 0.000 2.453 65 K HA 0.258 4.578 4.320 -0.000 0.000 0.280 65 K C 1.209 177.697 176.600 -0.187 0.000 1.045 65 K CA 1.211 57.410 56.287 -0.146 0.000 1.059 65 K CB 0.085 32.597 32.500 0.020 0.000 0.901 65 K HN 0.423 nan 8.250 nan 0.000 0.475 66 G N 3.982 112.625 108.800 -0.262 0.000 2.213 66 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 66 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 66 G C 0.882 175.687 174.900 -0.158 0.000 0.991 66 G CA 0.330 45.323 45.100 -0.178 0.000 0.629 66 G HN 0.700 nan 8.290 nan 0.000 0.517 67 R N -1.267 119.119 120.500 -0.190 0.000 2.225 67 R HA 0.392 4.732 4.340 -0.000 0.000 0.194 67 R C 0.239 176.645 176.300 0.177 0.000 0.949 67 R CA 0.298 56.357 56.100 -0.068 0.000 1.088 67 R CB 0.332 30.537 30.300 -0.159 0.000 1.106 67 R HN 0.244 nan 8.270 nan 0.000 0.566 68 F N 0.980 120.796 119.950 -0.222 0.000 2.458 68 F HA 0.414 4.941 4.527 -0.000 0.000 0.330 68 F C 0.266 175.912 175.800 -0.257 0.000 1.082 68 F CA -1.267 56.617 58.000 -0.192 0.000 0.995 68 F CB 1.780 40.715 39.000 -0.108 0.000 1.170 68 F HN -0.278 nan 8.300 nan 0.000 0.478 69 T N 3.985 118.588 114.554 0.082 0.000 2.812 69 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 69 T C -0.432 174.416 174.700 0.248 0.000 0.990 69 T CA -0.422 61.766 62.100 0.147 0.000 0.960 69 T CB 1.713 70.614 68.868 0.056 0.000 0.948 69 T HN 0.495 nan 8.240 nan 0.000 0.438 70 I N 2.524 123.354 120.570 0.433 0.000 2.392 70 I HA 0.706 4.876 4.170 -0.000 0.000 0.295 70 I C -0.062 176.201 176.117 0.244 0.000 0.985 70 I CA 0.216 61.710 61.300 0.324 0.000 1.221 70 I CB 1.146 39.343 38.000 0.328 0.000 1.366 70 I HN 0.682 nan 8.210 nan 0.000 0.467 71 S N 4.737 120.593 115.700 0.260 0.000 2.800 71 S HA 0.952 5.422 4.470 -0.000 0.000 0.293 71 S C -1.618 173.128 174.600 0.243 0.000 1.209 71 S CA -0.011 58.316 58.200 0.212 0.000 0.884 71 S CB 1.581 64.895 63.200 0.190 0.000 1.244 71 S HN 0.991 nan 8.310 nan 0.000 0.540 72 A N 0.874 123.823 122.820 0.215 0.000 2.601 72 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 72 A C -2.264 175.434 177.584 0.189 0.000 1.075 72 A CA -0.407 51.721 52.037 0.151 0.000 0.671 72 A CB 1.689 20.712 19.000 0.037 0.000 1.277 72 A HN 0.625 nan 8.150 nan 0.000 0.417 73 D N 1.060 121.552 120.400 0.154 0.000 2.462 73 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 73 D C 1.332 177.660 176.300 0.046 0.000 1.122 73 D CA 0.439 54.532 54.000 0.155 0.000 0.864 73 D CB 1.405 42.377 40.800 0.286 0.000 1.098 73 D HN 0.565 nan 8.370 nan 0.000 0.541 74 T N 0.041 114.613 114.554 0.029 0.000 2.833 74 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 74 T C 1.836 176.531 174.700 -0.008 0.000 1.054 74 T CA 1.439 63.538 62.100 -0.002 0.000 1.135 74 T CB -0.218 68.653 68.868 0.005 0.000 0.869 74 T HN 0.299 nan 8.240 nan 0.000 0.466 75 S N 1.017 116.722 115.700 0.010 0.000 2.474 75 S HA 0.041 4.511 4.470 -0.000 0.000 0.235 75 S C 1.801 176.401 174.600 -0.000 0.000 0.997 75 S CA 0.608 58.811 58.200 0.006 0.000 0.949 75 S CB -0.329 62.880 63.200 0.015 0.000 0.766 75 S HN 0.505 nan 8.310 nan 0.000 0.517 76 K N 1.274 121.676 120.400 0.003 0.000 2.358 76 K HA 0.289 4.609 4.320 -0.000 0.000 0.200 76 K C 0.339 176.904 176.600 -0.059 0.000 1.030 76 K CA -0.101 56.181 56.287 -0.007 0.000 1.097 76 K CB -0.123 32.400 32.500 0.039 0.000 0.862 76 K HN 0.466 nan 8.250 nan 0.000 0.534 77 N N 1.397 120.050 118.700 -0.078 0.000 2.707 77 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 77 N C -1.398 173.999 175.510 -0.189 0.000 0.998 77 N CA 0.692 53.658 53.050 -0.140 0.000 0.751 77 N CB -0.424 37.961 38.487 -0.170 0.000 0.920 77 N HN 0.061 nan 8.380 nan 0.000 0.539 78 T N 0.154 114.591 114.554 -0.194 0.000 2.881 78 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 78 T C -0.244 174.190 174.700 -0.442 0.000 1.000 78 T CA -0.104 61.809 62.100 -0.312 0.000 0.978 78 T CB 1.813 70.479 68.868 -0.337 0.000 0.997 78 T HN 0.372 nan 8.240 nan 0.000 0.443 79 A N 2.711 125.309 122.820 -0.370 0.000 2.264 79 A HA 0.880 5.200 4.320 -0.000 0.000 0.304 79 A C -1.472 175.919 177.584 -0.322 0.000 1.100 79 A CA -0.399 51.491 52.037 -0.246 0.000 0.839 79 A CB 0.505 19.471 19.000 -0.056 0.000 1.121 79 A HN 0.779 nan 8.150 nan 0.000 0.496 80 Y N -1.134 119.365 120.300 0.331 0.000 2.581 80 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 80 Y C -0.639 175.386 175.900 0.208 0.000 1.036 80 Y CA -0.875 57.388 58.100 0.273 0.000 1.042 80 Y CB 2.114 40.624 38.460 0.083 0.000 1.289 80 Y HN 0.538 nan 8.280 nan 0.000 0.471 81 L N 2.627 123.775 121.223 -0.124 0.000 2.377 81 L HA 0.503 4.843 4.340 -0.000 0.000 0.270 81 L C -0.942 175.669 176.870 -0.432 0.000 0.991 81 L CA -0.676 53.850 54.840 -0.522 0.000 0.851 81 L CB 1.177 42.370 42.059 -1.444 0.000 1.218 81 L HN 0.639 nan 8.230 nan 0.000 0.420 82 Q N 4.894 124.545 119.800 -0.249 0.000 2.295 82 Q HA 0.478 4.818 4.340 -0.000 0.000 0.259 82 Q C -1.269 174.505 176.000 -0.376 0.000 0.976 82 Q CA 0.626 56.273 55.803 -0.261 0.000 0.923 82 Q CB 0.913 29.564 28.738 -0.145 0.000 1.185 82 Q HN 0.675 nan 8.270 nan 0.000 0.410 83 M N 4.583 123.884 119.600 -0.499 0.000 2.043 83 M HA 0.433 4.913 4.480 -0.000 0.000 0.322 83 M C -0.881 175.273 176.300 -0.243 0.000 0.962 83 M CA -0.487 54.387 55.300 -0.709 0.000 0.927 83 M CB 1.144 33.093 32.600 -1.085 0.000 1.466 83 M HN 0.489 nan 8.290 nan 0.000 0.412 84 N N 0.989 119.692 118.700 0.004 0.000 2.430 84 N HA 0.265 5.005 4.740 -0.000 0.000 0.298 84 N C -0.084 175.489 175.510 0.104 0.000 1.130 84 N CA -0.209 52.860 53.050 0.032 0.000 0.894 84 N CB 1.883 40.377 38.487 0.012 0.000 1.209 84 N HN 0.709 nan 8.380 nan 0.000 0.503 85 S N 0.522 116.250 115.700 0.047 0.000 3.697 85 S HA -0.181 4.289 4.470 -0.000 0.000 0.388 85 S C -0.240 174.409 174.600 0.082 0.000 0.941 85 S CA -0.144 58.082 58.200 0.044 0.000 1.247 85 S CB -1.558 61.657 63.200 0.024 0.000 0.904 85 S HN 0.440 nan 8.310 nan 0.000 0.518 86 L N 1.972 123.246 121.223 0.084 0.000 2.410 86 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 86 L C 0.910 177.831 176.870 0.084 0.000 1.152 86 L CA -0.060 54.852 54.840 0.120 0.000 0.855 86 L CB 0.578 42.682 42.059 0.075 0.000 1.129 86 L HN 0.383 nan 8.230 nan 0.000 0.463 87 R N 1.378 121.935 120.500 0.095 0.000 2.758 87 R HA 0.478 4.818 4.340 -0.000 0.000 0.265 87 R C 0.759 177.107 176.300 0.080 0.000 1.016 87 R CA 0.213 56.351 56.100 0.063 0.000 1.040 87 R CB 1.395 31.719 30.300 0.039 0.000 1.152 87 R HN 0.673 nan 8.270 nan 0.000 0.503 88 A N 1.434 124.291 122.820 0.061 0.000 1.972 88 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 88 A C 1.274 178.911 177.584 0.089 0.000 1.169 88 A CA 1.765 53.845 52.037 0.071 0.000 0.635 88 A CB -0.496 18.531 19.000 0.045 0.000 0.810 88 A HN 0.765 nan 8.150 nan 0.000 0.446 89 E N -0.023 120.222 120.200 0.076 0.000 2.494 89 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 89 E C -0.141 176.526 176.600 0.112 0.000 1.074 89 E CA 0.591 57.038 56.400 0.080 0.000 0.867 89 E CB -0.328 29.404 29.700 0.053 0.000 0.924 89 E HN 0.514 nan 8.360 nan 0.000 0.502 90 D N 1.341 121.835 120.400 0.157 0.000 2.347 90 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 90 D C -0.063 176.426 176.300 0.315 0.000 0.985 90 D CA 0.392 54.553 54.000 0.268 0.000 0.879 90 D CB 0.066 41.077 40.800 0.351 0.000 0.919 90 D HN 0.059 nan 8.370 nan 0.000 0.526 91 T N 1.689 116.373 114.554 0.217 0.000 2.792 91 T HA 0.357 4.707 4.350 -0.000 0.000 0.286 91 T C 0.233 175.048 174.700 0.190 0.000 0.970 91 T CA 0.148 62.374 62.100 0.209 0.000 1.187 91 T CB 0.461 69.429 68.868 0.166 0.000 0.915 91 T HN 0.142 nan 8.240 nan 0.000 0.529 92 A N 3.436 126.398 122.820 0.237 0.000 2.511 92 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 92 A C -1.043 176.615 177.584 0.123 0.000 1.098 92 A CA -0.790 51.303 52.037 0.092 0.000 0.643 92 A CB 0.870 19.790 19.000 -0.134 0.000 1.302 92 A HN 0.521 nan 8.150 nan 0.000 0.446 93 V N 0.962 120.864 119.914 -0.019 0.000 2.432 93 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 93 V C -1.170 174.798 176.094 -0.211 0.000 1.043 93 V CA 0.083 62.333 62.300 -0.084 0.000 0.925 93 V CB 0.492 32.191 31.823 -0.207 0.000 0.985 93 V HN 0.623 nan 8.190 nan 0.000 0.466 94 Y N 4.497 124.708 120.300 -0.149 0.000 2.331 94 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 94 Y C -0.227 175.723 175.900 0.083 0.000 0.976 94 Y CA -0.658 57.474 58.100 0.054 0.000 1.137 94 Y CB 1.109 39.643 38.460 0.124 0.000 1.172 94 Y HN 0.530 nan 8.280 nan 0.000 0.478 95 Y N 2.172 122.774 120.300 0.502 0.000 2.387 95 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 95 Y C 0.452 176.496 175.900 0.239 0.000 1.067 95 Y CA -1.104 57.249 58.100 0.423 0.000 1.114 95 Y CB 1.175 39.958 38.460 0.538 0.000 1.208 95 Y HN 0.691 nan 8.280 nan 0.000 0.458 96 c N 0.841 119.442 118.600 0.002 0.000 2.399 96 c HA 1.021 5.591 4.570 -0.000 0.000 0.348 96 c C -0.160 173.760 174.090 -0.283 0.000 1.183 96 c CA -0.729 55.267 56.329 -0.556 0.000 2.023 96 c CB 0.507 42.270 42.510 -1.245 0.000 2.361 96 c HN 1.037 nan 8.230 nan 0.000 0.521 97 A N 1.991 124.580 122.820 -0.386 0.000 2.566 97 A HA 0.805 5.125 4.320 -0.000 0.000 0.297 97 A C -0.596 176.840 177.584 -0.245 0.000 1.059 97 A CA -0.764 50.990 52.037 -0.471 0.000 0.691 97 A CB 1.035 19.355 19.000 -1.133 0.000 1.282 97 A HN 1.256 nan 8.150 nan 0.000 0.401 98 R N 0.597 120.991 120.500 -0.176 0.000 2.536 98 R HA 0.878 5.218 4.340 -0.000 0.000 0.279 98 R C -1.206 175.160 176.300 0.111 0.000 1.001 98 R CA -0.308 55.769 56.100 -0.039 0.000 1.027 98 R CB 1.151 31.294 30.300 -0.262 0.000 1.096 98 R HN 1.048 nan 8.270 nan 0.000 0.502 99 F N 1.362 121.365 119.950 0.088 0.000 2.678 99 F HA 0.601 5.128 4.527 -0.000 0.000 0.308 99 F C -2.001 173.880 175.800 0.136 0.000 1.118 99 F CA -0.697 57.322 58.000 0.032 0.000 0.959 99 F CB 2.041 40.975 39.000 -0.109 0.000 1.305 99 F HN 0.408 nan 8.300 nan 0.000 0.443 100 V N 4.667 123.958 119.914 -1.038 0.000 3.120 100 V HA 0.307 4.427 4.120 -0.000 0.000 0.303 100 V C -0.522 174.837 176.094 -1.225 0.000 1.238 100 V CA -0.507 61.338 62.300 -0.758 0.000 1.008 100 V CB 2.322 33.924 31.823 -0.368 0.000 1.064 100 V HN 0.800 nan 8.190 nan 0.000 0.434 101 F N 2.502 122.048 119.950 -0.674 0.000 2.661 101 F HA 0.267 4.794 4.527 -0.000 0.000 0.298 101 F C 0.934 176.633 175.800 -0.169 0.000 1.137 101 F CA 0.450 58.199 58.000 -0.418 0.000 1.454 101 F CB 0.068 38.934 39.000 -0.225 0.000 1.103 101 F HN 0.338 nan 8.300 nan 0.000 0.577 102 F N 0.407 120.387 119.950 0.050 0.000 2.440 102 F HA 0.169 4.696 4.527 -0.000 0.000 0.323 102 F C 0.614 176.481 175.800 0.110 0.000 1.192 102 F CA -1.255 56.793 58.000 0.079 0.000 1.252 102 F CB 0.218 39.218 39.000 -0.000 0.000 1.214 102 F HN -0.368 nan 8.300 nan 0.000 0.578 103 L N 3.023 124.452 121.223 0.344 0.000 2.543 103 L HA -0.047 4.293 4.340 -0.000 0.000 0.285 103 L C -1.142 175.734 176.870 0.011 0.000 1.236 103 L CA -0.861 54.027 54.840 0.079 0.000 0.871 103 L CB -0.014 42.058 42.059 0.020 0.000 1.121 103 L HN 0.470 nan 8.230 nan 0.000 0.501 104 P HA -0.061 nan 4.420 nan 0.000 0.253 104 P C -0.256 176.759 177.300 -0.474 0.000 1.260 104 P CA -0.157 62.769 63.100 -0.289 0.000 0.800 104 P CB -0.177 31.412 31.700 -0.185 0.000 1.162 105 Y N -2.434 117.791 120.300 -0.124 0.000 3.054 105 Y HA -0.103 4.447 4.550 -0.000 0.000 0.210 105 Y C -0.127 175.805 175.900 0.054 0.000 1.212 105 Y CA -0.213 57.742 58.100 -0.242 0.000 1.118 105 Y CB -2.729 35.673 38.460 -0.097 0.000 1.292 105 Y HN 0.328 nan 8.280 nan 0.000 0.533 106 A N 0.691 123.569 122.820 0.096 0.000 2.564 106 A HA 0.856 5.176 4.320 -0.000 0.000 0.288 106 A C -0.354 177.356 177.584 0.209 0.000 1.164 106 A CA -1.322 50.836 52.037 0.202 0.000 0.712 106 A CB 1.056 20.090 19.000 0.056 0.000 1.303 106 A HN 0.371 nan 8.150 nan 0.000 0.418 107 M N 2.368 122.060 119.600 0.154 0.000 2.497 107 M HA 0.162 4.642 4.480 -0.000 0.000 0.336 107 M C 0.022 176.347 176.300 0.043 0.000 1.378 107 M CA -0.364 54.935 55.300 -0.001 0.000 1.375 107 M CB 0.253 32.673 32.600 -0.300 0.000 1.337 107 M HN 0.801 nan 8.290 nan 0.000 0.461 108 D N 1.252 121.636 120.400 -0.027 0.000 2.213 108 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 108 D C -0.287 175.815 176.300 -0.330 0.000 0.961 108 D CA 1.122 55.039 54.000 -0.137 0.000 0.853 108 D CB -0.016 40.684 40.800 -0.166 0.000 0.967 108 D HN 0.359 nan 8.370 nan 0.000 0.496 109 Y N -0.952 119.307 120.300 -0.068 0.000 2.376 109 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 109 Y C -0.683 175.198 175.900 -0.031 0.000 0.965 109 Y CA -1.189 56.898 58.100 -0.021 0.000 1.078 109 Y CB 1.367 39.727 38.460 -0.168 0.000 1.193 109 Y HN -0.219 nan 8.280 nan 0.000 0.452 110 W N 0.977 122.323 121.300 0.076 0.000 2.719 110 W HA 0.706 5.366 4.660 -0.000 0.000 0.352 110 W C 0.340 176.921 176.519 0.103 0.000 1.085 110 W CA -1.092 56.283 57.345 0.050 0.000 1.187 110 W CB 1.361 30.791 29.460 -0.050 0.000 1.417 110 W HN 0.662 nan 8.180 nan 0.000 0.557 111 G N 0.386 109.402 108.800 0.361 0.000 2.580 111 G HA2 0.330 4.290 3.960 -0.000 0.000 0.278 111 G HA3 0.330 4.290 3.960 -0.000 0.000 0.278 111 G C 0.137 175.289 174.900 0.419 0.000 1.212 111 G CA -0.435 44.851 45.100 0.310 0.000 0.939 111 G HN 0.495 nan 8.290 nan 0.000 0.513 112 Q N -0.614 119.378 119.800 0.321 0.000 2.378 112 Q HA 0.372 4.712 4.340 -0.000 0.000 0.205 112 Q C 1.115 177.344 176.000 0.380 0.000 0.954 112 Q CA 0.379 56.376 55.803 0.324 0.000 0.901 112 Q CB -0.242 28.613 28.738 0.195 0.000 0.981 112 Q HN 1.517 nan 8.270 nan 0.000 0.483 113 G N -0.020 108.947 108.800 0.279 0.000 2.784 113 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 113 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 113 G C -0.573 174.355 174.900 0.047 0.000 1.156 113 G CA -0.533 44.549 45.100 -0.030 0.000 0.757 113 G HN 0.339 nan 8.290 nan 0.000 0.642 114 T N 0.886 115.480 114.554 0.067 0.000 2.856 114 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 114 T C 0.458 175.192 174.700 0.056 0.000 1.008 114 T CA -0.881 61.255 62.100 0.061 0.000 0.997 114 T CB 2.343 71.247 68.868 0.061 0.000 0.992 114 T HN 0.840 nan 8.240 nan 0.000 0.454 115 L N 2.947 124.191 121.223 0.036 0.000 2.319 115 L HA 0.497 4.837 4.340 -0.000 0.000 0.280 115 L C -0.948 175.951 176.870 0.049 0.000 1.099 115 L CA -0.508 54.362 54.840 0.050 0.000 0.828 115 L CB 0.857 42.928 42.059 0.021 0.000 1.150 115 L HN 0.518 nan 8.230 nan 0.000 0.442 116 V N 3.937 123.914 119.914 0.103 0.000 2.409 116 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 116 V C -0.101 176.056 176.094 0.105 0.000 1.020 116 V CA -0.440 61.891 62.300 0.051 0.000 0.848 116 V CB 2.116 33.915 31.823 -0.041 0.000 0.990 116 V HN 0.805 nan 8.190 nan 0.000 0.430 117 T N 4.343 118.944 114.554 0.078 0.000 2.824 117 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 117 T C -0.561 174.219 174.700 0.134 0.000 0.993 117 T CA -0.487 61.688 62.100 0.125 0.000 0.967 117 T CB 1.753 70.691 68.868 0.116 0.000 0.960 117 T HN 0.315 nan 8.240 nan 0.000 0.441 118 V N 2.675 122.683 119.914 0.156 0.000 2.376 118 V HA 0.762 4.882 4.120 -0.000 0.000 0.287 118 V C -0.152 176.032 176.094 0.151 0.000 1.015 118 V CA -0.559 61.822 62.300 0.135 0.000 0.834 118 V CB 1.244 33.130 31.823 0.106 0.000 1.001 118 V HN 0.927 nan 8.190 nan 0.000 0.428 119 S N 2.473 118.270 115.700 0.161 0.000 2.541 119 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 119 S C 0.837 175.435 174.600 -0.004 0.000 1.133 119 S CA 0.168 58.413 58.200 0.076 0.000 0.876 119 S CB 2.271 65.543 63.200 0.120 0.000 1.105 119 S HN 0.911 nan 8.310 nan 0.000 0.470 120 S N 2.362 118.013 115.700 -0.081 0.000 2.528 120 S HA 0.360 4.830 4.470 -0.000 0.000 0.219 120 S C 0.877 175.384 174.600 -0.156 0.000 0.985 120 S CA 0.242 58.392 58.200 -0.083 0.000 0.914 120 S CB -0.297 62.864 63.200 -0.066 0.000 0.776 120 S HN 1.100 nan 8.310 nan 0.000 0.526 121 A N 1.901 124.520 122.820 -0.335 0.000 2.477 121 A HA 0.568 4.888 4.320 -0.000 0.000 0.246 121 A C 0.528 177.901 177.584 -0.351 0.000 1.078 121 A CA -0.359 51.395 52.037 -0.471 0.000 0.770 121 A CB 0.123 18.610 19.000 -0.856 0.000 1.011 121 A HN 0.369 nan 8.150 nan 0.000 0.494 122 S N 0.588 116.202 115.700 -0.144 0.000 2.617 122 S HA 0.319 4.789 4.470 -0.000 0.000 0.269 122 S C 0.509 175.221 174.600 0.185 0.000 1.292 122 S CA -0.352 57.868 58.200 0.033 0.000 1.010 122 S CB 0.703 63.920 63.200 0.028 0.000 0.944 122 S HN 0.742 nan 8.310 nan 0.000 0.536 123 T N 3.405 118.113 114.554 0.258 0.000 2.751 123 T HA 0.104 4.453 4.350 -0.000 0.000 0.279 123 T C 0.079 174.932 174.700 0.253 0.000 0.941 123 T CA 0.541 62.830 62.100 0.315 0.000 1.192 123 T CB -0.338 68.654 68.868 0.206 0.000 0.883 123 T HN 0.330 nan 8.240 nan 0.000 0.534 124 K N 2.087 122.677 120.400 0.316 0.000 2.318 124 K HA 0.599 4.919 4.320 -0.000 0.000 0.249 124 K C 0.232 176.993 176.600 0.269 0.000 0.942 124 K CA -0.759 55.668 56.287 0.233 0.000 0.808 124 K CB 1.836 34.436 32.500 0.167 0.000 1.189 124 K HN 0.668 nan 8.250 nan 0.000 0.428 125 G N 3.153 112.071 108.800 0.196 0.000 2.420 125 G HA2 0.350 4.310 3.960 -0.000 0.000 0.284 125 G HA3 0.350 4.310 3.960 -0.000 0.000 0.284 125 G C -2.460 172.462 174.900 0.037 0.000 1.177 125 G CA -1.153 44.028 45.100 0.135 0.000 0.841 125 G HN 0.379 nan 8.290 nan 0.000 0.527 126 P HA 0.135 nan 4.420 nan 0.000 0.269 126 P C -0.312 176.937 177.300 -0.084 0.000 1.209 126 P CA -0.177 62.914 63.100 -0.016 0.000 0.776 126 P CB 1.058 32.686 31.700 -0.121 0.000 0.876 127 S N 1.036 116.669 115.700 -0.113 0.000 2.422 127 S HA 0.299 4.769 4.470 -0.000 0.000 0.298 127 S C 0.141 174.356 174.600 -0.641 0.000 1.118 127 S CA -0.657 57.326 58.200 -0.362 0.000 1.083 127 S CB 0.463 63.498 63.200 -0.275 0.000 0.971 127 S HN 0.193 nan 8.310 nan 0.000 0.478 128 V N 5.001 124.518 119.914 -0.661 0.000 2.350 128 V HA 0.461 4.581 4.120 -0.000 0.000 0.276 128 V C -0.888 174.857 176.094 -0.582 0.000 1.028 128 V CA -0.446 61.563 62.300 -0.484 0.000 0.860 128 V CB 0.001 31.669 31.823 -0.259 0.000 0.990 128 V HN 0.707 nan 8.190 nan 0.000 0.453 129 F N 6.454 126.422 119.950 0.031 0.000 2.482 129 F HA 0.582 5.109 4.527 -0.000 0.000 0.331 129 F C -2.134 173.700 175.800 0.057 0.000 1.115 129 F CA -3.074 54.950 58.000 0.040 0.000 0.955 129 F CB 1.934 40.959 39.000 0.042 0.000 1.136 129 F HN 0.290 nan 8.300 nan 0.000 0.452 130 P HA 0.220 nan 4.420 nan 0.000 0.276 130 P C -0.933 176.478 177.300 0.184 0.000 1.230 130 P CA -0.082 63.135 63.100 0.194 0.000 0.776 130 P CB 1.094 32.892 31.700 0.164 0.000 0.888 131 L N 2.674 124.007 121.223 0.182 0.000 2.276 131 L HA 0.552 4.892 4.340 -0.000 0.000 0.286 131 L C 0.678 177.618 176.870 0.115 0.000 1.024 131 L CA -0.770 54.152 54.840 0.137 0.000 0.826 131 L CB 1.199 43.340 42.059 0.137 0.000 1.211 131 L HN 0.350 nan 8.230 nan 0.000 0.422 132 A N 5.735 128.607 122.820 0.086 0.000 2.301 132 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 132 A C -2.228 175.381 177.584 0.041 0.000 1.185 132 A CA -1.387 50.693 52.037 0.070 0.000 0.830 132 A CB 0.082 19.123 19.000 0.069 0.000 1.112 132 A HN 0.464 nan 8.150 nan 0.000 0.508 133 P HA 0.069 nan 4.420 nan 0.000 0.267 133 P C 0.122 177.428 177.300 0.010 0.000 1.209 133 P CA 0.240 63.342 63.100 0.002 0.000 0.763 133 P CB 0.864 32.552 31.700 -0.020 0.000 0.816 134 S N 3.253 118.957 115.700 0.007 0.000 2.592 134 S HA 0.371 4.841 4.470 -0.000 0.000 0.271 134 S C 0.381 174.985 174.600 0.007 0.000 1.326 134 S CA 0.559 58.764 58.200 0.008 0.000 1.024 134 S CB -0.076 63.128 63.200 0.006 0.000 0.921 134 S HN 0.873 nan 8.310 nan 0.000 0.527 142 T N -0.568 113.975 114.554 -0.018 0.000 2.932 142 T HA 0.822 5.172 4.350 -0.000 0.000 0.289 142 T C -0.283 174.394 174.700 -0.039 0.000 1.039 142 T CA 0.106 62.187 62.100 -0.031 0.000 1.024 142 T CB 2.357 71.201 68.868 -0.040 0.000 1.090 142 T HN 1.308 nan 8.240 nan 0.000 0.496 143 A N 0.709 123.493 122.820 -0.061 0.000 2.340 143 A HA 0.883 5.203 4.320 -0.000 0.000 0.331 143 A C -0.117 177.401 177.584 -0.109 0.000 1.140 143 A CA -0.968 51.028 52.037 -0.069 0.000 0.801 143 A CB 0.936 19.899 19.000 -0.062 0.000 1.234 143 A HN 1.418 nan 8.150 nan 0.000 0.469 144 A N 1.583 124.353 122.820 -0.084 0.000 2.303 144 A HA 0.739 5.059 4.320 -0.000 0.000 0.320 144 A C -0.446 177.084 177.584 -0.090 0.000 1.192 144 A CA -0.411 51.571 52.037 -0.092 0.000 0.821 144 A CB 0.197 19.177 19.000 -0.033 0.000 1.188 144 A HN 1.917 nan 8.150 nan 0.000 0.492 145 L N 0.310 121.444 121.223 -0.147 0.000 2.409 145 L HA 1.092 5.432 4.340 -0.000 0.000 0.255 145 L C -0.099 176.734 176.870 -0.061 0.000 1.027 145 L CA -0.377 54.403 54.840 -0.099 0.000 0.834 145 L CB 1.972 43.929 42.059 -0.169 0.000 1.426 145 L HN 1.181 nan 8.230 nan 0.000 0.411 146 G N -0.764 108.125 108.800 0.148 0.000 2.430 146 G HA2 0.502 4.462 3.960 -0.000 0.000 0.300 146 G HA3 0.502 4.462 3.960 -0.000 0.000 0.300 146 G C -2.078 173.094 174.900 0.453 0.000 1.330 146 G CA -0.491 44.848 45.100 0.398 0.000 0.813 146 G HN 0.786 nan 8.290 nan 0.000 0.487 147 c N -0.132 118.726 118.600 0.431 0.000 2.408 147 c HA 0.690 5.260 4.570 -0.000 0.000 0.321 147 c C -0.026 174.181 174.090 0.195 0.000 1.245 147 c CA -0.551 55.909 56.329 0.218 0.000 1.523 147 c CB 0.465 42.987 42.510 0.020 0.000 2.178 147 c HN 0.779 nan 8.230 nan 0.000 0.488 148 L N 5.291 126.629 121.223 0.191 0.000 2.290 148 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 148 L C -0.466 176.497 176.870 0.155 0.000 1.078 148 L CA 0.455 55.415 54.840 0.201 0.000 0.815 148 L CB 0.869 43.077 42.059 0.248 0.000 1.162 148 L HN 0.519 nan 8.230 nan 0.000 0.435 149 V N 5.824 125.828 119.914 0.150 0.000 2.313 149 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 149 V C 0.068 176.302 176.094 0.234 0.000 1.017 149 V CA -0.677 61.692 62.300 0.115 0.000 0.823 149 V CB 0.736 32.595 31.823 0.060 0.000 1.010 149 V HN 0.690 nan 8.190 nan 0.000 0.443 150 K N 2.875 123.393 120.400 0.197 0.000 2.345 150 K HA 0.375 4.695 4.320 -0.000 0.000 0.255 150 K C -0.876 175.835 176.600 0.186 0.000 0.934 150 K CA -0.575 55.842 56.287 0.217 0.000 0.801 150 K CB 1.408 34.077 32.500 0.281 0.000 1.137 150 K HN 0.779 nan 8.250 nan 0.000 0.424 151 D N 2.683 123.156 120.400 0.121 0.000 2.848 151 D HA -0.218 4.422 4.640 -0.000 0.000 0.245 151 D C -1.016 175.358 176.300 0.123 0.000 1.122 151 D CA 1.108 55.150 54.000 0.070 0.000 0.769 151 D CB -1.205 39.644 40.800 0.081 0.000 1.025 151 D HN 0.468 nan 8.370 nan 0.000 0.423 152 Y N -1.310 119.038 120.300 0.081 0.000 2.524 152 Y HA 0.801 5.351 4.550 -0.000 0.000 0.344 152 Y C -1.157 174.903 175.900 0.266 0.000 1.012 152 Y CA -1.595 56.514 58.100 0.016 0.000 1.068 152 Y CB 1.718 40.001 38.460 -0.295 0.000 1.249 152 Y HN -0.019 nan 8.280 nan 0.000 0.468 153 F N 4.100 124.221 119.950 0.285 0.000 2.635 153 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 153 F C -2.867 173.206 175.800 0.454 0.000 1.119 153 F CA -1.994 56.215 58.000 0.349 0.000 1.000 153 F CB 2.426 41.538 39.000 0.186 0.000 1.278 153 F HN 0.440 nan 8.300 nan 0.000 0.446 154 P HA 0.242 nan 4.420 nan 0.000 0.341 154 P C -0.972 176.277 177.300 -0.086 0.000 1.297 154 P CA -0.184 62.453 63.100 -0.772 0.000 0.761 154 P CB 0.967 32.096 31.700 -0.953 0.000 1.574 155 E N -0.105 119.874 120.200 -0.369 0.000 2.373 155 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 155 E C -1.771 174.773 176.600 -0.093 0.000 1.073 155 E CA -1.007 55.273 56.400 -0.199 0.000 0.894 155 E CB -0.028 29.391 29.700 -0.468 0.000 1.008 155 E HN 0.404 nan 8.360 nan 0.000 0.420 156 P HA 0.420 nan 4.420 nan 0.000 0.319 156 P C -1.154 176.147 177.300 0.001 0.000 1.291 156 P CA -0.679 62.410 63.100 -0.017 0.000 0.817 156 P CB 1.164 32.839 31.700 -0.042 0.000 1.349 157 V N -0.400 119.454 119.914 -0.101 0.000 2.760 157 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 157 V C -0.745 175.274 176.094 -0.126 0.000 1.077 157 V CA -0.391 61.788 62.300 -0.201 0.000 0.910 157 V CB 2.149 33.597 31.823 -0.626 0.000 1.008 157 V HN 0.883 nan 8.190 nan 0.000 0.424 158 T N 2.965 117.456 114.554 -0.105 0.000 2.779 158 T HA 0.795 5.145 4.350 -0.000 0.000 0.280 158 T C -0.822 173.820 174.700 -0.097 0.000 0.987 158 T CA -0.635 61.419 62.100 -0.077 0.000 0.966 158 T CB 1.362 70.196 68.868 -0.056 0.000 0.933 158 T HN 0.437 nan 8.240 nan 0.000 0.442 159 V N 3.391 123.255 119.914 -0.082 0.000 2.495 159 V HA 0.776 4.896 4.120 -0.000 0.000 0.298 159 V C 0.261 176.299 176.094 -0.093 0.000 1.031 159 V CA -0.844 61.381 62.300 -0.125 0.000 0.871 159 V CB 1.446 33.196 31.823 -0.122 0.000 0.988 159 V HN 1.202 nan 8.190 nan 0.000 0.432 160 S N 2.689 118.299 115.700 -0.151 0.000 2.599 160 S HA 0.806 5.276 4.470 -0.000 0.000 0.294 160 S C -1.539 172.959 174.600 -0.171 0.000 1.094 160 S CA -0.772 57.389 58.200 -0.066 0.000 0.931 160 S CB 1.684 64.870 63.200 -0.022 0.000 1.093 160 S HN 0.546 nan 8.310 nan 0.000 0.488 161 W N 0.835 122.146 121.300 0.018 0.000 2.606 161 W HA 0.521 5.181 4.660 -0.000 0.000 0.332 161 W C 0.135 176.681 176.519 0.045 0.000 1.052 161 W CA -0.224 57.149 57.345 0.046 0.000 1.223 161 W CB 0.736 30.237 29.460 0.068 0.000 1.383 161 W HN 0.857 nan 8.180 nan 0.000 0.524 162 N N 1.257 120.133 118.700 0.293 0.000 2.708 162 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 162 N C 0.293 175.850 175.510 0.078 0.000 1.097 162 N CA 1.668 54.812 53.050 0.157 0.000 0.710 162 N CB -1.694 36.881 38.487 0.147 0.000 1.032 162 N HN 0.496 nan 8.380 nan 0.000 0.551 163 S N -3.007 112.720 115.700 0.045 0.000 3.476 163 S HA -0.133 4.337 4.470 -0.000 0.000 0.309 163 S C 1.180 175.797 174.600 0.027 0.000 1.222 163 S CA 1.741 59.949 58.200 0.014 0.000 0.922 163 S CB -1.451 61.752 63.200 0.004 0.000 1.023 163 S HN 1.705 nan 8.310 nan 0.000 0.591 164 G N -0.972 107.864 108.800 0.059 0.000 2.163 164 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.213 164 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.213 164 G C 0.653 175.590 174.900 0.062 0.000 0.991 164 G CA 0.827 45.962 45.100 0.059 0.000 0.653 164 G HN 1.551 nan 8.290 nan 0.000 0.518 165 A N -0.839 122.024 122.820 0.072 0.000 2.072 165 A HA 0.658 4.978 4.320 -0.000 0.000 0.216 165 A C 1.058 178.686 177.584 0.072 0.000 1.156 165 A CA 1.138 53.210 52.037 0.058 0.000 0.701 165 A CB 0.137 19.163 19.000 0.044 0.000 0.816 165 A HN 0.944 nan 8.150 nan 0.000 0.458 166 L N 0.831 122.125 121.223 0.119 0.000 2.276 166 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 166 L C 0.983 177.907 176.870 0.089 0.000 1.024 166 L CA 0.271 55.178 54.840 0.111 0.000 0.826 166 L CB 1.730 43.892 42.059 0.173 0.000 1.211 166 L HN 0.347 nan 8.230 nan 0.000 0.422 167 T N -2.503 112.069 114.554 0.029 0.000 2.989 167 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 167 T C 0.635 175.302 174.700 -0.056 0.000 0.981 167 T CA -0.088 62.013 62.100 0.003 0.000 0.980 167 T CB 0.149 69.020 68.868 0.006 0.000 1.133 167 T HN 0.444 nan 8.240 nan 0.000 0.489 168 S N 1.197 116.859 115.700 -0.062 0.000 2.580 168 S HA 0.517 4.987 4.470 -0.000 0.000 0.274 168 S C 1.636 176.145 174.600 -0.152 0.000 1.329 168 S CA -0.041 58.102 58.200 -0.095 0.000 1.036 168 S CB 0.649 63.811 63.200 -0.063 0.000 0.919 168 S HN 0.974 nan 8.310 nan 0.000 0.515 169 G N 0.467 109.151 108.800 -0.194 0.000 2.220 169 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.269 169 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.269 169 G C 0.194 174.872 174.900 -0.370 0.000 0.977 169 G CA 0.240 45.193 45.100 -0.245 0.000 0.634 169 G HN 0.831 nan 8.290 nan 0.000 0.539 170 V N 1.922 121.618 119.914 -0.364 0.000 2.811 170 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 170 V C 0.091 175.884 176.094 -0.500 0.000 1.063 170 V CA -0.326 61.771 62.300 -0.338 0.000 1.088 170 V CB 1.206 32.932 31.823 -0.161 0.000 0.982 170 V HN 0.396 nan 8.190 nan 0.000 0.485 171 H N 2.710 121.698 119.070 -0.136 0.000 3.096 171 H HA 0.339 4.895 4.556 -0.000 0.000 0.335 171 H C -0.705 174.475 175.328 -0.247 0.000 0.990 171 H CA -0.494 55.390 56.048 -0.274 0.000 1.393 171 H CB 1.886 31.378 29.762 -0.449 0.000 1.742 171 H HN 0.556 nan 8.280 nan 0.000 0.501 172 T N 4.938 119.439 114.554 -0.088 0.000 2.770 172 T HA 0.297 4.647 4.350 -0.000 0.000 0.297 172 T C 0.314 174.975 174.700 -0.065 0.000 0.997 172 T CA -0.454 61.647 62.100 0.001 0.000 0.949 172 T CB -0.014 68.890 68.868 0.060 0.000 0.941 172 T HN 0.183 nan 8.240 nan 0.000 0.457 173 F N 4.146 124.171 119.950 0.125 0.000 2.429 173 F HA 0.319 4.846 4.527 -0.000 0.000 0.348 173 F C -1.591 174.265 175.800 0.093 0.000 1.109 173 F CA -2.199 55.859 58.000 0.096 0.000 1.232 173 F CB 0.331 39.383 39.000 0.085 0.000 1.157 173 F HN 0.335 nan 8.300 nan 0.000 0.564 174 P HA 0.061 nan 4.420 nan 0.000 0.263 174 P C -0.739 176.686 177.300 0.209 0.000 1.195 174 P CA -0.120 63.095 63.100 0.192 0.000 0.762 174 P CB 0.321 32.118 31.700 0.162 0.000 0.799 175 A N 3.588 126.524 122.820 0.192 0.000 2.507 175 A HA 0.216 4.536 4.320 -0.000 0.000 0.235 175 A C 0.045 177.764 177.584 0.225 0.000 1.070 175 A CA 0.063 52.237 52.037 0.229 0.000 0.768 175 A CB 0.094 19.227 19.000 0.222 0.000 1.011 175 A HN 0.451 nan 8.150 nan 0.000 0.502 176 V N 4.277 124.319 119.914 0.213 0.000 2.495 176 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 176 V C -0.187 175.973 176.094 0.110 0.000 1.031 176 V CA -0.958 61.434 62.300 0.152 0.000 0.871 176 V CB 1.506 33.377 31.823 0.078 0.000 0.988 176 V HN 0.852 nan 8.190 nan 0.000 0.432 177 L N 6.720 127.972 121.223 0.049 0.000 2.418 177 L HA 0.340 4.680 4.340 -0.000 0.000 0.274 177 L C 0.278 177.075 176.870 -0.122 0.000 1.135 177 L CA 0.366 55.103 54.840 -0.172 0.000 0.870 177 L CB 1.040 43.016 42.059 -0.139 0.000 1.154 177 L HN 0.807 nan 8.230 nan 0.000 0.462 178 Q N 1.759 121.460 119.800 -0.164 0.000 2.221 178 Q HA 0.130 4.470 4.340 -0.000 0.000 0.242 178 Q C 1.268 177.202 176.000 -0.110 0.000 0.940 178 Q CA -0.130 55.611 55.803 -0.104 0.000 0.896 178 Q CB 1.297 29.983 28.738 -0.086 0.000 1.226 178 Q HN 0.780 nan 8.270 nan 0.000 0.463 179 S N -0.506 115.149 115.700 -0.075 0.000 2.465 179 S HA -0.181 4.289 4.470 -0.000 0.000 0.241 179 S C 1.584 176.133 174.600 -0.084 0.000 1.000 179 S CA 1.399 59.558 58.200 -0.069 0.000 0.964 179 S CB -0.331 62.840 63.200 -0.048 0.000 0.763 179 S HN 0.652 nan 8.310 nan 0.000 0.512 180 S N 0.138 115.780 115.700 -0.097 0.000 2.562 180 S HA 0.451 4.921 4.470 -0.000 0.000 0.221 180 S C 1.671 176.175 174.600 -0.160 0.000 0.975 180 S CA 0.401 58.537 58.200 -0.107 0.000 0.918 180 S CB -0.514 62.635 63.200 -0.086 0.000 0.772 180 S HN 1.411 nan 8.310 nan 0.000 0.531 181 G N 0.527 109.208 108.800 -0.198 0.000 2.175 181 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 181 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 181 G C -0.124 174.553 174.900 -0.371 0.000 0.982 181 G CA 0.263 45.192 45.100 -0.285 0.000 0.641 181 G HN 0.530 nan 8.290 nan 0.000 0.527 182 L N -0.524 120.530 121.223 -0.282 0.000 2.334 182 L HA 0.765 5.105 4.340 -0.000 0.000 0.270 182 L C 0.279 176.940 176.870 -0.347 0.000 1.018 182 L CA -1.669 53.044 54.840 -0.212 0.000 0.811 182 L CB 0.915 42.919 42.059 -0.091 0.000 1.271 182 L HN 0.043 nan 8.230 nan 0.000 0.443 183 Y N -0.135 119.992 120.300 -0.290 0.000 2.352 183 Y HA 0.531 5.081 4.550 -0.000 0.000 0.326 183 Y C 0.427 176.039 175.900 -0.481 0.000 1.166 183 Y CA -0.156 57.655 58.100 -0.482 0.000 1.182 183 Y CB 1.921 39.888 38.460 -0.822 0.000 1.216 183 Y HN 0.478 nan 8.280 nan 0.000 0.474 184 S N 3.284 118.986 115.700 0.003 0.000 2.541 184 S HA 0.855 5.325 4.470 -0.000 0.000 0.280 184 S C -1.620 173.109 174.600 0.216 0.000 1.112 184 S CA -0.599 57.681 58.200 0.133 0.000 0.925 184 S CB 0.567 63.821 63.200 0.090 0.000 1.067 184 S HN 0.612 nan 8.310 nan 0.000 0.479 185 L N 0.963 122.350 121.223 0.273 0.000 2.600 185 L HA 0.896 5.236 4.340 -0.000 0.000 0.257 185 L C -0.698 176.312 176.870 0.233 0.000 1.048 185 L CA -0.604 54.387 54.840 0.252 0.000 0.869 185 L CB 1.436 43.671 42.059 0.293 0.000 1.482 185 L HN 0.443 nan 8.230 nan 0.000 0.408 186 S N 0.009 115.875 115.700 0.276 0.000 2.482 186 S HA 0.775 5.245 4.470 -0.000 0.000 0.303 186 S C -0.917 173.942 174.600 0.431 0.000 1.091 186 S CA -0.454 57.933 58.200 0.311 0.000 1.057 186 S CB 1.566 64.911 63.200 0.241 0.000 1.031 186 S HN 0.842 nan 8.310 nan 0.000 0.485 187 S N 2.296 118.213 115.700 0.362 0.000 2.472 187 S HA 0.844 5.314 4.470 -0.000 0.000 0.303 187 S C -0.957 173.917 174.600 0.456 0.000 1.099 187 S CA -0.448 57.992 58.200 0.400 0.000 1.077 187 S CB 1.033 64.466 63.200 0.388 0.000 1.031 187 S HN 0.517 nan 8.310 nan 0.000 0.487 188 V N 3.993 124.106 119.914 0.332 0.000 3.114 188 V HA 0.871 4.991 4.120 -0.000 0.000 0.308 188 V C -1.206 174.824 176.094 -0.106 0.000 1.168 188 V CA -0.446 61.952 62.300 0.164 0.000 1.015 188 V CB 2.359 34.343 31.823 0.267 0.000 1.050 188 V HN 0.728 nan 8.190 nan 0.000 0.433 189 V N 2.915 122.655 119.914 -0.290 0.000 2.852 189 V HA 0.605 4.725 4.120 -0.000 0.000 0.300 189 V C -0.469 175.422 176.094 -0.337 0.000 1.205 189 V CA 0.064 62.114 62.300 -0.417 0.000 0.940 189 V CB 2.696 34.055 31.823 -0.773 0.000 1.047 189 V HN 1.092 nan 8.190 nan 0.000 0.429 190 T N 3.972 118.386 114.554 -0.232 0.000 2.743 190 T HA 0.756 5.106 4.350 -0.000 0.000 0.293 190 T C -0.347 174.231 174.700 -0.203 0.000 0.945 190 T CA -0.217 61.774 62.100 -0.182 0.000 1.030 190 T CB 1.123 69.935 68.868 -0.093 0.000 0.912 190 T HN 1.489 nan 8.240 nan 0.000 0.483 191 V N -0.079 119.705 119.914 -0.215 0.000 2.962 191 V HA 0.757 4.877 4.120 -0.000 0.000 0.313 191 V C -3.130 172.915 176.094 -0.082 0.000 1.099 191 V CA -3.531 58.676 62.300 -0.155 0.000 0.971 191 V CB 1.579 33.265 31.823 -0.227 0.000 1.028 191 V HN 0.561 nan 8.190 nan 0.000 0.430 192 P HA 0.118 nan 4.420 nan 0.000 0.261 192 P C 0.935 178.237 177.300 0.002 0.000 1.183 192 P CA 0.553 63.649 63.100 -0.008 0.000 0.761 192 P CB 0.647 32.354 31.700 0.011 0.000 0.785 193 S N 1.204 116.901 115.700 -0.005 0.000 2.474 193 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 193 S C 1.643 176.255 174.600 0.020 0.000 0.997 193 S CA 1.289 59.490 58.200 0.002 0.000 0.949 193 S CB -0.884 62.314 63.200 -0.004 0.000 0.766 193 S HN 0.559 nan 8.310 nan 0.000 0.517 194 S N 2.452 118.165 115.700 0.021 0.000 2.428 194 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 194 S C 1.938 176.561 174.600 0.038 0.000 1.014 194 S CA 0.808 59.023 58.200 0.025 0.000 0.957 194 S CB -0.690 62.520 63.200 0.018 0.000 0.784 194 S HN 0.705 nan 8.310 nan 0.000 0.499 195 S N 2.080 117.813 115.700 0.055 0.000 2.489 195 S HA 0.146 4.616 4.470 -0.000 0.000 0.228 195 S C 0.713 175.376 174.600 0.106 0.000 0.995 195 S CA -0.402 57.844 58.200 0.077 0.000 0.934 195 S CB -1.009 62.252 63.200 0.102 0.000 0.771 195 S HN 0.575 nan 8.310 nan 0.000 0.522 196 L N -0.545 120.754 121.223 0.126 0.000 2.464 196 L HA 0.735 5.075 4.340 -0.000 0.000 0.264 196 L C 1.623 178.540 176.870 0.077 0.000 1.199 196 L CA 0.004 54.930 54.840 0.143 0.000 0.818 196 L CB -0.515 41.629 42.059 0.142 0.000 1.102 196 L HN 0.253 nan 8.230 nan 0.000 0.473 197 G N -0.144 108.697 108.800 0.069 0.000 2.179 197 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 197 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 197 G C 0.604 175.517 174.900 0.023 0.000 0.977 197 G CA 0.745 45.870 45.100 0.041 0.000 0.641 197 G HN 0.969 nan 8.290 nan 0.000 0.533 198 T N -3.629 110.934 114.554 0.015 0.000 3.340 198 T HA 0.353 4.703 4.350 -0.000 0.000 0.272 198 T C 0.604 175.278 174.700 -0.044 0.000 0.965 198 T CA 0.197 62.292 62.100 -0.008 0.000 1.040 198 T CB 0.477 69.344 68.868 -0.001 0.000 1.183 198 T HN 0.231 nan 8.240 nan 0.000 0.478 199 Q N 3.127 122.890 119.800 -0.062 0.000 2.296 199 Q HA 0.447 4.787 4.340 -0.000 0.000 0.257 199 Q C -0.448 175.345 176.000 -0.344 0.000 0.942 199 Q CA 0.022 55.700 55.803 -0.209 0.000 0.939 199 Q CB 1.655 30.267 28.738 -0.210 0.000 1.198 199 Q HN 0.623 nan 8.270 nan 0.000 0.429 200 T N 0.477 114.797 114.554 -0.391 0.000 2.925 200 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 200 T C -0.789 173.642 174.700 -0.448 0.000 1.021 200 T CA -0.430 61.508 62.100 -0.270 0.000 1.042 200 T CB 0.678 69.496 68.868 -0.083 0.000 1.037 200 T HN 0.346 nan 8.240 nan 0.000 0.481 201 Y N 1.371 121.751 120.300 0.134 0.000 2.338 201 Y HA 0.633 5.183 4.550 -0.000 0.000 0.333 201 Y C -0.126 175.955 175.900 0.301 0.000 0.968 201 Y CA -1.180 57.069 58.100 0.249 0.000 1.123 201 Y CB 1.554 40.159 38.460 0.242 0.000 1.165 201 Y HN 0.605 nan 8.280 nan 0.000 0.452 202 I N 3.735 124.536 120.570 0.384 0.000 2.509 202 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 202 I C -0.538 175.503 176.117 -0.126 0.000 1.020 202 I CA -0.941 60.435 61.300 0.126 0.000 1.088 202 I CB 1.413 39.436 38.000 0.038 0.000 1.267 202 I HN 0.688 nan 8.210 nan 0.000 0.430 203 c N 2.788 121.051 118.600 -0.561 0.000 2.330 203 c HA 0.589 5.159 4.570 -0.000 0.000 0.344 203 c C -0.271 173.528 174.090 -0.485 0.000 1.273 203 c CA -0.855 54.871 56.329 -1.006 0.000 1.879 203 c CB -0.518 41.133 42.510 -1.431 0.000 2.376 203 c HN 0.791 nan 8.230 nan 0.000 0.534 204 N N 2.335 120.798 118.700 -0.395 0.000 2.501 204 N HA 0.524 5.264 4.740 -0.000 0.000 0.245 204 N C -0.866 174.516 175.510 -0.214 0.000 0.974 204 N CA -0.388 52.524 53.050 -0.229 0.000 0.941 204 N CB 1.574 39.974 38.487 -0.144 0.000 1.122 204 N HN 0.648 nan 8.380 nan 0.000 0.507 205 V N 2.214 122.012 119.914 -0.193 0.000 2.394 205 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 205 V C -0.157 175.861 176.094 -0.127 0.000 1.031 205 V CA -0.738 61.456 62.300 -0.177 0.000 0.881 205 V CB 1.266 32.971 31.823 -0.197 0.000 0.982 205 V HN 0.656 nan 8.190 nan 0.000 0.451 206 N N 1.569 120.202 118.700 -0.110 0.000 2.354 206 N HA 0.456 5.196 4.740 -0.000 0.000 0.287 206 N C -1.174 174.320 175.510 -0.026 0.000 1.016 206 N CA -0.523 52.488 53.050 -0.066 0.000 0.871 206 N CB 1.003 39.452 38.487 -0.063 0.000 1.299 206 N HN 0.754 nan 8.380 nan 0.000 0.482 207 H N 2.349 121.340 119.070 -0.132 0.000 2.736 207 H HA 0.327 4.883 4.556 -0.000 0.000 0.271 207 H C 0.500 175.783 175.328 -0.075 0.000 1.184 207 H CA -0.410 55.562 56.048 -0.127 0.000 1.378 207 H CB 0.512 30.201 29.762 -0.120 0.000 1.428 207 H HN 0.490 nan 8.280 nan 0.000 0.500 208 K N 3.334 123.598 120.400 -0.227 0.000 2.063 208 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 208 K C -0.901 175.527 176.600 -0.287 0.000 1.048 208 K CA 1.472 57.636 56.287 -0.205 0.000 0.928 208 K CB -0.734 31.680 32.500 -0.143 0.000 0.713 208 K HN 0.478 nan 8.250 nan 0.000 0.442 209 P HA -0.119 nan 4.420 nan 0.000 0.218 209 P C 1.238 178.382 177.300 -0.260 0.000 1.149 209 P CA 1.412 64.287 63.100 -0.375 0.000 0.817 209 P CB 0.063 31.499 31.700 -0.439 0.000 0.785 210 S N -2.754 112.762 115.700 -0.308 0.000 2.535 210 S HA 0.126 4.596 4.470 -0.000 0.000 0.214 210 S C 0.865 175.459 174.600 -0.009 0.000 0.980 210 S CA 0.139 58.331 58.200 -0.012 0.000 0.907 210 S CB -0.994 62.352 63.200 0.244 0.000 0.790 210 S HN -0.003 nan 8.310 nan 0.000 0.510 211 N N 0.854 119.518 118.700 -0.060 0.000 2.758 211 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 211 N C -1.250 174.257 175.510 -0.005 0.000 1.076 211 N CA 1.100 54.129 53.050 -0.034 0.000 0.696 211 N CB -1.854 36.619 38.487 -0.023 0.000 0.979 211 N HN 0.510 nan 8.380 nan 0.000 0.550 212 T N 1.146 115.711 114.554 0.018 0.000 2.772 212 T HA 0.315 4.665 4.350 -0.000 0.000 0.288 212 T C -0.002 174.700 174.700 0.004 0.000 0.994 212 T CA -0.500 61.618 62.100 0.031 0.000 0.951 212 T CB 1.427 70.344 68.868 0.082 0.000 0.933 212 T HN 0.111 nan 8.240 nan 0.000 0.447 213 K N 3.110 123.498 120.400 -0.020 0.000 2.339 213 K HA 0.651 4.971 4.320 -0.000 0.000 0.264 213 K C -1.319 175.249 176.600 -0.053 0.000 0.986 213 K CA -0.582 55.681 56.287 -0.040 0.000 0.866 213 K CB 1.263 33.740 32.500 -0.038 0.000 1.103 213 K HN 0.326 nan 8.250 nan 0.000 0.441 214 V N 3.836 123.703 119.914 -0.078 0.000 2.588 214 V HA 0.301 4.421 4.120 -0.000 0.000 0.304 214 V C -1.075 174.952 176.094 -0.113 0.000 1.042 214 V CA -0.955 61.289 62.300 -0.094 0.000 0.877 214 V CB 2.015 33.768 31.823 -0.116 0.000 0.996 214 V HN 0.737 nan 8.190 nan 0.000 0.425 215 D N 3.915 124.256 120.400 -0.098 0.000 2.391 215 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 215 D C -0.553 175.691 176.300 -0.094 0.000 1.069 215 D CA -0.542 53.394 54.000 -0.108 0.000 0.831 215 D CB 2.518 43.272 40.800 -0.077 0.000 1.204 215 D HN 0.330 nan 8.370 nan 0.000 0.503 216 K N 1.377 121.706 120.400 -0.118 0.000 2.535 216 K HA 0.198 4.518 4.320 -0.000 0.000 0.253 216 K C -0.364 176.221 176.600 -0.026 0.000 0.953 216 K CA -0.697 55.548 56.287 -0.069 0.000 0.863 216 K CB 1.723 34.178 32.500 -0.075 0.000 1.111 216 K HN 0.103 nan 8.250 nan 0.000 0.431 217 K N 2.700 123.117 120.400 0.027 0.000 2.436 217 K HA 0.168 4.488 4.320 -0.000 0.000 0.275 217 K C -0.854 175.830 176.600 0.139 0.000 0.999 217 K CA -0.156 56.185 56.287 0.091 0.000 0.980 217 K CB 0.576 33.120 32.500 0.073 0.000 0.919 217 K HN 0.312 nan 8.250 nan 0.000 0.484 218 V N 4.187 124.239 119.914 0.230 0.000 2.540 218 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 218 V C -0.533 175.696 176.094 0.225 0.000 1.035 218 V CA -0.669 61.779 62.300 0.245 0.000 0.873 218 V CB 1.404 33.440 31.823 0.355 0.000 0.992 218 V HN 1.011 nan 8.190 nan 0.000 0.428 219 E N 4.157 124.453 120.200 0.161 0.000 2.416 219 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 219 E C -3.267 173.390 176.600 0.096 0.000 1.055 219 E CA -2.168 54.312 56.400 0.134 0.000 0.825 219 E CB 2.128 31.898 29.700 0.116 0.000 1.312 219 E HN 0.400 nan 8.360 nan 0.000 0.452 220 P HA 0.109 nan 4.420 nan 0.000 0.271 220 P C -0.333 176.998 177.300 0.052 0.000 1.233 220 P CA -0.175 62.959 63.100 0.057 0.000 0.764 220 P CB 0.615 32.344 31.700 0.048 0.000 0.825 221 K N 1.267 121.696 120.400 0.047 0.000 3.065 221 K HA 0.078 4.398 4.320 -0.000 0.000 0.355 221 K C 1.555 178.175 176.600 0.033 0.000 1.026 221 K CA -0.074 56.238 56.287 0.042 0.000 1.177 221 K CB -0.725 31.799 32.500 0.040 0.000 1.076 221 K HN 0.248 nan 8.250 nan 0.000 0.456 222 S N -0.313 115.403 115.700 0.027 0.000 2.412 222 S HA -0.052 4.418 4.470 -0.000 0.000 0.199 222 S C 0.892 175.503 174.600 0.019 0.000 1.099 222 S CA 1.039 59.252 58.200 0.022 0.000 1.243 222 S CB -0.085 63.127 63.200 0.019 0.000 0.996 222 S HN 0.712 nan 8.310 nan 0.000 0.402 223 C N 0.000 119.310 119.300 0.016 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.026 59.018 0.013 0.000 1.963 223 C CB 0.000 27.747 27.740 0.012 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568