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 3hh2_1_C DATA FIRST_RESID 1 DATA SEQUENCE GNcWLRQAKN GRcQVLYKTE LSKEEccSTG RLSTSWTEED VNDNTLFKWM DATA SEQUENCE IFNGGAPNcI PcKETcENVD cGPGKKcRMN KKNKPRcVcA PDcSNITWKG DATA SEQUENCE PVcGLDGKTY RNEcALLKAR cKEQPELEVQ YQGRcKKTcR DVFcPGSSTc DATA SEQUENCE VVDQTNNAYc VTcNRIcPEX XXXXQYLcGN DGVTYSSAcH LRKATcLLGR DATA SEQUENCE SIGLAYEGKc IKAKScEDIQ cTGGKKcLWD FKVGRGRcSL cDELcPXXXX DATA SEQUENCE XEPVcASDNA TYASEcAMKE AAcSSGVLLE VKHSGScN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.821 174.900 -0.132 0.000 0.946 1 G CA 0.000 44.988 45.100 -0.186 0.000 0.502 2 N N -1.204 117.304 118.700 -0.320 0.000 2.335 2 N HA 0.577 5.317 4.740 0.001 0.000 0.304 2 N C -1.380 173.972 175.510 -0.263 0.000 1.135 2 N CA -0.180 52.693 53.050 -0.295 0.000 0.817 2 N CB 2.062 40.308 38.487 -0.401 0.000 1.294 2 N HN 0.624 nan 8.380 nan 0.000 0.497 3 c N 1.959 120.368 118.600 -0.319 0.000 2.351 3 c HA 0.699 5.269 4.570 0.001 0.000 0.326 3 c C -1.229 172.704 174.090 -0.261 0.000 1.272 3 c CA -0.669 55.644 56.329 -0.026 0.000 1.650 3 c CB -0.899 41.735 42.510 0.206 0.000 2.257 3 c HN 0.704 nan 8.230 nan 0.000 0.505 4 W N 5.200 126.591 121.300 0.152 0.000 2.844 4 W HA 0.517 5.178 4.660 0.001 0.000 0.340 4 W C 0.661 177.219 176.519 0.065 0.000 1.093 4 W CA -0.895 56.510 57.345 0.100 0.000 1.212 4 W CB 1.022 30.511 29.460 0.049 0.000 1.422 4 W HN 0.454 nan 8.180 nan 0.000 0.515 5 L N 1.771 123.155 121.223 0.269 0.000 2.291 5 L HA 0.092 4.433 4.340 0.001 0.000 0.214 5 L C 0.851 177.787 176.870 0.110 0.000 1.120 5 L CA 1.200 56.108 54.840 0.113 0.000 0.799 5 L CB -0.446 41.654 42.059 0.068 0.000 0.925 5 L HN 0.500 nan 8.230 nan 0.000 0.446 6 R N -0.866 119.726 120.500 0.153 0.000 2.663 6 R HA 0.332 4.673 4.340 0.001 0.000 0.267 6 R C -1.131 175.200 176.300 0.051 0.000 1.038 6 R CA -0.775 55.375 56.100 0.083 0.000 0.886 6 R CB 1.274 31.607 30.300 0.055 0.000 1.249 6 R HN -0.168 nan 8.270 nan 0.000 0.463 7 Q N 1.861 121.672 119.800 0.019 0.000 2.303 7 Q HA 0.479 4.820 4.340 0.001 0.000 0.257 7 Q C -0.507 175.480 176.000 -0.022 0.000 0.941 7 Q CA -0.382 55.406 55.803 -0.024 0.000 0.931 7 Q CB 1.619 30.347 28.738 -0.016 0.000 1.215 7 Q HN 0.711 nan 8.270 nan 0.000 0.437 8 A N 3.851 126.646 122.820 -0.041 0.000 2.366 8 A HA 0.082 4.403 4.320 0.001 0.000 0.250 8 A C 0.740 178.311 177.584 -0.020 0.000 1.099 8 A CA -0.244 51.778 52.037 -0.026 0.000 0.794 8 A CB 0.369 19.349 19.000 -0.032 0.000 1.056 8 A HN 0.862 nan 8.150 nan 0.000 0.499 9 K N 0.853 121.246 120.400 -0.012 0.000 2.209 9 K HA -0.140 4.181 4.320 0.001 0.000 0.204 9 K C 1.229 177.823 176.600 -0.011 0.000 1.048 9 K CA 1.621 57.903 56.287 -0.009 0.000 0.940 9 K CB -0.460 32.038 32.500 -0.004 0.000 0.729 9 K HN 0.866 nan 8.250 nan 0.000 0.451 10 N N -0.057 118.635 118.700 -0.014 0.000 2.521 10 N HA -0.048 4.693 4.740 0.001 0.000 0.188 10 N C 1.057 176.555 175.510 -0.021 0.000 1.146 10 N CA 1.106 54.148 53.050 -0.013 0.000 0.893 10 N CB -0.025 38.457 38.487 -0.009 0.000 0.975 10 N HN 0.217 nan 8.380 nan 0.000 0.451 11 G N -0.521 108.261 108.800 -0.031 0.000 2.176 11 G HA2 -0.309 3.651 3.960 0.001 0.000 0.253 11 G HA3 -0.309 3.651 3.960 0.001 0.000 0.253 11 G C 0.040 174.896 174.900 -0.073 0.000 0.979 11 G CA 0.156 45.232 45.100 -0.041 0.000 0.641 11 G HN 0.513 nan 8.290 nan 0.000 0.530 12 R N -0.866 119.579 120.500 -0.091 0.000 2.596 12 R HA 0.605 4.946 4.340 0.001 0.000 0.267 12 R C 0.105 176.261 176.300 -0.240 0.000 1.026 12 R CA -0.383 55.619 56.100 -0.164 0.000 1.087 12 R CB 1.056 31.274 30.300 -0.137 0.000 1.132 12 R HN 0.185 nan 8.270 nan 0.000 0.531 13 c N 1.806 120.137 118.600 -0.448 0.000 2.514 13 c HA 0.228 4.799 4.570 0.001 0.000 0.392 13 c C -0.001 173.688 174.090 -0.669 0.000 1.294 13 c CA -0.062 55.874 56.329 -0.654 0.000 1.957 13 c CB 0.070 41.775 42.510 -1.342 0.000 2.541 13 c HN 0.623 nan 8.230 nan 0.000 0.569 14 Q N 1.438 121.107 119.800 -0.218 0.000 2.421 14 Q HA 0.626 4.967 4.340 0.001 0.000 0.280 14 Q C -1.169 175.046 176.000 0.358 0.000 1.085 14 Q CA -0.730 55.097 55.803 0.039 0.000 0.807 14 Q CB 2.159 30.909 28.738 0.019 0.000 1.405 14 Q HN 0.486 nan 8.270 nan 0.000 0.419 15 V N 1.425 121.593 119.914 0.425 0.000 3.906 15 V HA -0.206 3.915 4.120 0.001 0.000 0.429 15 V C -0.768 175.542 176.094 0.361 0.000 0.673 15 V CA -0.087 62.408 62.300 0.325 0.000 1.832 15 V CB -1.180 30.767 31.823 0.205 0.000 2.254 15 V HN 0.717 nan 8.190 nan 0.000 0.488 16 L N 4.801 126.145 121.223 0.202 0.000 2.455 16 L HA 0.348 4.689 4.340 0.001 0.000 0.272 16 L C 0.590 177.408 176.870 -0.087 0.000 1.174 16 L CA 0.691 55.373 54.840 -0.264 0.000 0.869 16 L CB 0.711 42.507 42.059 -0.439 0.000 1.130 16 L HN 0.577 nan 8.230 nan 0.000 0.474 17 Y N 5.028 125.164 120.300 -0.274 0.000 2.506 17 Y HA 0.404 4.955 4.550 0.001 0.000 0.287 17 Y C 0.252 176.056 175.900 -0.159 0.000 1.147 17 Y CA 0.261 58.274 58.100 -0.144 0.000 1.241 17 Y CB 0.492 38.908 38.460 -0.074 0.000 1.279 17 Y HN 0.561 nan 8.280 nan 0.000 0.527 18 K N -0.184 120.011 120.400 -0.342 0.000 2.551 18 K HA 0.402 4.723 4.320 0.001 0.000 0.269 18 K C -1.074 175.360 176.600 -0.277 0.000 0.949 18 K CA -0.445 55.626 56.287 -0.362 0.000 0.849 18 K CB 2.365 34.654 32.500 -0.351 0.000 1.411 18 K HN 0.100 nan 8.250 nan 0.000 0.432 19 T N -1.509 112.915 114.554 -0.218 0.000 2.949 19 T HA 0.335 4.686 4.350 0.001 0.000 0.287 19 T C -0.358 174.292 174.700 -0.084 0.000 1.034 19 T CA -0.717 61.282 62.100 -0.169 0.000 1.018 19 T CB 1.125 69.897 68.868 -0.159 0.000 1.135 19 T HN 0.671 nan 8.240 nan 0.000 0.532 20 E N -0.082 120.091 120.200 -0.045 0.000 2.416 20 E HA -0.154 4.197 4.350 0.001 0.000 0.249 20 E C -0.782 175.848 176.600 0.049 0.000 1.124 20 E CA 0.271 56.672 56.400 0.002 0.000 0.732 20 E CB -1.981 27.709 29.700 -0.016 0.000 1.286 20 E HN 0.612 nan 8.360 nan 0.000 0.394 21 L N 0.575 121.872 121.223 0.124 0.000 2.354 21 L HA 0.367 4.708 4.340 0.001 0.000 0.269 21 L C 1.022 178.096 176.870 0.339 0.000 1.005 21 L CA -0.715 54.229 54.840 0.173 0.000 0.819 21 L CB 1.848 44.007 42.059 0.167 0.000 1.311 21 L HN 0.181 nan 8.230 nan 0.000 0.423 22 S N 0.932 116.722 115.700 0.150 0.000 2.624 22 S HA 0.189 4.660 4.470 0.001 0.000 0.263 22 S C 0.823 175.132 174.600 -0.485 0.000 1.287 22 S CA -0.512 57.695 58.200 0.013 0.000 0.990 22 S CB 1.520 64.674 63.200 -0.075 0.000 0.950 22 S HN 0.716 nan 8.310 nan 0.000 0.561 23 K N 0.365 119.996 120.400 -1.282 0.000 2.057 23 K HA -0.147 4.173 4.320 0.001 0.000 0.207 23 K C 1.762 177.962 176.600 -0.666 0.000 1.049 23 K CA 1.736 57.029 56.287 -1.656 0.000 0.931 23 K CB -0.372 31.195 32.500 -1.554 0.000 0.714 23 K HN 0.680 nan 8.250 nan 0.000 0.440 24 E N 0.847 120.789 120.200 -0.430 0.000 2.118 24 E HA -0.192 4.159 4.350 0.001 0.000 0.195 24 E C 1.763 178.266 176.600 -0.162 0.000 0.992 24 E CA 1.579 57.839 56.400 -0.233 0.000 0.804 24 E CB -0.024 29.578 29.700 -0.163 0.000 0.741 24 E HN 0.419 nan 8.360 nan 0.000 0.458 25 E N -0.396 119.716 120.200 -0.147 0.000 2.046 25 E HA -0.134 4.217 4.350 0.001 0.000 0.190 25 E C 2.166 178.748 176.600 -0.029 0.000 0.982 25 E CA 1.053 57.416 56.400 -0.063 0.000 0.800 25 E CB -0.277 29.406 29.700 -0.027 0.000 0.756 25 E HN 0.322 nan 8.360 nan 0.000 0.449 26 c N 0.562 119.135 118.600 -0.046 0.000 2.425 26 c HA -0.099 4.471 4.570 0.001 0.000 0.277 26 c C 2.314 176.417 174.090 0.022 0.000 1.280 26 c CA 0.578 56.942 56.329 0.059 0.000 1.744 26 c CB -0.792 41.828 42.510 0.182 0.000 1.989 26 c HN 0.501 nan 8.230 nan 0.000 0.491 27 c N 1.999 120.563 118.600 -0.061 0.000 2.559 27 c HA 0.188 4.758 4.570 0.001 0.000 0.300 27 c C 2.258 176.323 174.090 -0.042 0.000 1.288 27 c CA 0.675 56.977 56.329 -0.045 0.000 1.699 27 c CB -2.116 40.347 42.510 -0.078 0.000 1.819 27 c HN 0.842 nan 8.230 nan 0.000 0.600 28 S N 0.255 115.935 115.700 -0.034 0.000 2.701 28 S HA 0.049 4.520 4.470 0.001 0.000 0.220 28 S C 0.609 175.199 174.600 -0.017 0.000 0.954 28 S CA 0.278 58.461 58.200 -0.029 0.000 0.936 28 S CB -0.616 62.568 63.200 -0.026 0.000 0.777 28 S HN 0.721 nan 8.310 nan 0.000 0.518 29 T N -3.459 111.085 114.554 -0.016 0.000 2.883 29 T HA 0.702 5.053 4.350 0.001 0.000 0.284 29 T C 0.954 175.642 174.700 -0.020 0.000 1.041 29 T CA -0.199 61.890 62.100 -0.017 0.000 1.007 29 T CB 1.161 70.016 68.868 -0.022 0.000 1.220 29 T HN 0.065 nan 8.240 nan 0.000 0.552 30 G N -0.529 108.260 108.800 -0.020 0.000 3.141 30 G HA2 0.135 4.096 3.960 0.001 0.000 0.218 30 G HA3 0.135 4.096 3.960 0.001 0.000 0.218 30 G C 0.567 175.455 174.900 -0.020 0.000 1.170 30 G CA -0.525 44.565 45.100 -0.017 0.000 0.769 30 G HN 0.811 nan 8.290 nan 0.000 0.546 31 R N 0.744 121.226 120.500 -0.028 0.000 2.458 31 R HA 0.125 4.466 4.340 0.001 0.000 0.303 31 R C 1.655 177.942 176.300 -0.022 0.000 1.013 31 R CA -0.470 55.609 56.100 -0.034 0.000 1.026 31 R CB 0.392 30.654 30.300 -0.063 0.000 0.948 31 R HN 0.153 nan 8.270 nan 0.000 0.417 32 L N 3.765 124.979 121.223 -0.015 0.000 1.990 32 L HA -0.198 4.143 4.340 0.001 0.000 0.213 32 L C 1.464 178.336 176.870 0.003 0.000 1.072 32 L CA 2.165 57.001 54.840 -0.005 0.000 0.755 32 L CB -0.257 41.799 42.059 -0.004 0.000 0.889 32 L HN 0.652 nan 8.230 nan 0.000 0.432 33 S N -1.544 114.158 115.700 0.003 0.000 2.535 33 S HA 0.114 4.585 4.470 0.001 0.000 0.214 33 S C 0.667 175.291 174.600 0.039 0.000 0.980 33 S CA 0.184 58.395 58.200 0.018 0.000 0.907 33 S CB -0.313 62.897 63.200 0.016 0.000 0.790 33 S HN 0.536 nan 8.310 nan 0.000 0.510 34 T N 2.993 117.564 114.554 0.029 0.000 2.934 34 T HA 0.263 4.613 4.350 0.001 0.000 0.306 34 T C 0.144 174.918 174.700 0.122 0.000 1.042 34 T CA 0.384 62.520 62.100 0.061 0.000 1.145 34 T CB 0.582 69.458 68.868 0.013 0.000 0.982 34 T HN 0.084 nan 8.240 nan 0.000 0.544 35 S N 0.828 116.656 115.700 0.214 0.000 2.661 35 S HA 0.690 5.161 4.470 0.001 0.000 0.285 35 S C -1.652 173.229 174.600 0.467 0.000 1.138 35 S CA -0.971 57.391 58.200 0.270 0.000 0.855 35 S CB 1.759 65.071 63.200 0.186 0.000 1.136 35 S HN 0.771 nan 8.310 nan 0.000 0.484 36 W N 1.838 123.268 121.300 0.216 0.000 3.022 36 W HA 0.612 5.272 4.660 0.001 0.000 0.335 36 W C -1.025 175.626 176.519 0.219 0.000 1.133 36 W CA -0.359 57.132 57.345 0.242 0.000 1.219 36 W CB 1.494 31.026 29.460 0.119 0.000 1.409 36 W HN 0.718 nan 8.180 nan 0.000 0.507 37 T N 0.924 115.224 114.554 -0.423 0.000 2.841 37 T HA 0.273 4.624 4.350 0.001 0.000 0.283 37 T C 0.359 174.259 174.700 -1.334 0.000 1.000 37 T CA -0.629 61.115 62.100 -0.593 0.000 0.977 37 T CB 2.136 70.894 68.868 -0.183 0.000 0.979 37 T HN 0.685 nan 8.240 nan 0.000 0.446 38 E N 1.803 121.331 120.200 -1.120 0.000 2.072 38 E HA 0.015 4.366 4.350 0.001 0.000 0.191 38 E C 1.046 177.380 176.600 -0.442 0.000 0.985 38 E CA 1.160 57.000 56.400 -0.933 0.000 0.801 38 E CB -0.152 29.345 29.700 -0.339 0.000 0.750 38 E HN 0.914 nan 8.360 nan 0.000 0.452 39 E N 1.754 121.763 120.200 -0.319 0.000 2.376 39 E HA 0.014 4.365 4.350 0.001 0.000 0.266 39 E C -0.787 175.722 176.600 -0.151 0.000 1.009 39 E CA 0.220 56.507 56.400 -0.188 0.000 0.902 39 E CB 0.325 29.919 29.700 -0.176 0.000 0.972 39 E HN 0.177 nan 8.360 nan 0.000 0.439 40 D N 1.442 121.787 120.400 -0.093 0.000 2.329 40 D HA 0.400 5.041 4.640 0.001 0.000 0.232 40 D C 0.062 176.337 176.300 -0.042 0.000 1.088 40 D CA -0.094 53.868 54.000 -0.064 0.000 0.835 40 D CB 1.276 42.053 40.800 -0.039 0.000 1.078 40 D HN 0.479 nan 8.370 nan 0.000 0.495 41 V N 0.185 120.079 119.914 -0.034 0.000 3.046 41 V HA 0.570 4.691 4.120 0.001 0.000 0.316 41 V C 0.078 176.173 176.094 0.003 0.000 1.104 41 V CA -1.294 61.002 62.300 -0.005 0.000 1.006 41 V CB 1.776 33.608 31.823 0.015 0.000 1.058 41 V HN 0.432 nan 8.190 nan 0.000 0.440 42 N N 0.601 119.317 118.700 0.027 0.000 2.326 42 N HA 0.093 4.834 4.740 0.001 0.000 0.239 42 N C 0.368 175.903 175.510 0.040 0.000 1.301 42 N CA 0.131 53.202 53.050 0.035 0.000 0.909 42 N CB 0.018 38.536 38.487 0.052 0.000 1.156 42 N HN 0.683 nan 8.380 nan 0.000 0.462 43 D N -0.114 120.321 120.400 0.059 0.000 2.106 43 D HA -0.171 4.470 4.640 0.001 0.000 0.191 43 D C 1.167 177.580 176.300 0.188 0.000 0.997 43 D CA 1.423 55.459 54.000 0.059 0.000 0.834 43 D CB -0.456 40.498 40.800 0.257 0.000 0.956 43 D HN 0.547 nan 8.370 nan 0.000 0.448 44 N N -0.095 118.789 118.700 0.307 0.000 2.149 44 N HA -0.104 4.637 4.740 0.001 0.000 0.188 44 N C 1.773 177.445 175.510 0.270 0.000 1.019 44 N CA 1.258 54.523 53.050 0.359 0.000 0.857 44 N CB -0.655 37.947 38.487 0.192 0.000 0.997 44 N HN 0.195 nan 8.380 nan 0.000 0.426 45 T N 1.315 115.983 114.554 0.190 0.000 2.746 45 T HA -0.099 4.252 4.350 0.001 0.000 0.267 45 T C 1.935 176.814 174.700 0.299 0.000 1.039 45 T CA 0.540 62.778 62.100 0.229 0.000 1.142 45 T CB -0.357 68.633 68.868 0.204 0.000 0.866 45 T HN 0.063 nan 8.240 nan 0.000 0.444 46 L N 0.493 121.800 121.223 0.141 0.000 2.012 46 L HA -0.005 4.336 4.340 0.001 0.000 0.210 46 L C 1.984 178.918 176.870 0.106 0.000 1.073 46 L CA 1.733 56.613 54.840 0.068 0.000 0.748 46 L CB -0.889 41.058 42.059 -0.186 0.000 0.891 46 L HN 0.173 nan 8.230 nan 0.000 0.431 47 F N 0.081 120.158 119.950 0.212 0.000 2.134 47 F HA -0.222 4.306 4.527 0.001 0.000 0.299 47 F C 2.547 178.495 175.800 0.247 0.000 1.097 47 F CA 1.764 59.887 58.000 0.204 0.000 1.264 47 F CB -0.899 38.199 39.000 0.163 0.000 1.001 47 F HN 0.104 nan 8.300 nan 0.000 0.479 48 K N -0.516 120.105 120.400 0.368 0.000 2.059 48 K HA -0.257 4.064 4.320 0.001 0.000 0.212 48 K C 2.065 178.735 176.600 0.116 0.000 1.050 48 K CA 2.376 58.764 56.287 0.169 0.000 0.927 48 K CB -0.528 31.943 32.500 -0.049 0.000 0.714 48 K HN 0.305 nan 8.250 nan 0.000 0.447 49 W N 0.493 121.886 121.300 0.154 0.000 2.443 49 W HA 0.034 4.695 4.660 0.001 0.000 0.296 49 W C 2.329 178.887 176.519 0.065 0.000 1.202 49 W CA 0.650 58.045 57.345 0.083 0.000 1.312 49 W CB -0.160 29.309 29.460 0.014 0.000 1.120 49 W HN 0.031 nan 8.180 nan 0.000 0.536 50 M N -0.489 119.289 119.600 0.297 0.000 2.159 50 M HA -0.187 4.294 4.480 0.001 0.000 0.263 50 M C 1.708 178.079 176.300 0.118 0.000 1.063 50 M CA 1.767 57.176 55.300 0.181 0.000 1.110 50 M CB -0.637 32.094 32.600 0.218 0.000 1.374 50 M HN 0.017 nan 8.290 nan 0.000 0.411 51 I N -2.026 118.621 120.570 0.128 0.000 2.731 51 I HA -0.061 4.110 4.170 0.001 0.000 0.260 51 I C 1.202 177.112 176.117 -0.345 0.000 1.138 51 I CA 0.832 62.054 61.300 -0.130 0.000 1.461 51 I CB 0.114 37.986 38.000 -0.212 0.000 1.128 51 I HN 0.117 nan 8.210 nan 0.000 0.438 52 F N -0.107 119.840 119.950 -0.004 0.000 2.682 52 F HA 0.239 4.767 4.527 0.001 0.000 0.308 52 F C 1.251 176.996 175.800 -0.092 0.000 1.093 52 F CA 0.051 58.016 58.000 -0.058 0.000 1.244 52 F CB 0.221 39.162 39.000 -0.099 0.000 1.052 52 F HN -0.016 nan 8.300 nan 0.000 0.573 53 N N -0.293 118.452 118.700 0.076 0.000 2.240 53 N HA 0.167 4.908 4.740 0.001 0.000 0.240 53 N C 1.152 176.734 175.510 0.120 0.000 1.277 53 N CA 0.743 53.825 53.050 0.055 0.000 0.873 53 N CB 1.382 39.828 38.487 -0.068 0.000 1.222 53 N HN 0.258 nan 8.380 nan 0.000 0.507 54 G N 0.802 109.642 108.800 0.067 0.000 2.143 54 G HA2 -0.123 3.838 3.960 0.001 0.000 0.249 54 G HA3 -0.123 3.838 3.960 0.001 0.000 0.249 54 G C 0.409 175.315 174.900 0.011 0.000 0.981 54 G CA 0.309 45.429 45.100 0.033 0.000 0.665 54 G HN 0.785 nan 8.290 nan 0.000 0.528 55 G N -1.762 107.055 108.800 0.028 0.000 2.381 55 G HA2 0.553 4.514 3.960 0.001 0.000 0.672 55 G HA3 0.553 4.514 3.960 0.001 0.000 0.672 55 G C -0.008 174.821 174.900 -0.119 0.000 1.324 55 G CA 0.728 45.768 45.100 -0.101 0.000 0.975 55 G HN 2.122 nan 8.290 nan 0.000 0.593 56 A N 1.649 124.200 122.820 -0.447 0.000 2.409 56 A HA 0.766 5.086 4.320 0.001 0.000 0.262 56 A C -1.262 176.059 177.584 -0.439 0.000 1.113 56 A CA -0.435 51.322 52.037 -0.467 0.000 0.790 56 A CB 0.156 18.721 19.000 -0.725 0.000 1.046 56 A HN 0.706 nan 8.150 nan 0.000 0.496 57 P HA 0.149 nan 4.420 nan 0.000 0.276 57 P C -0.514 176.582 177.300 -0.340 0.000 1.261 57 P CA -0.388 62.475 63.100 -0.395 0.000 0.800 57 P CB 0.345 31.688 31.700 -0.595 0.000 1.066 58 N N -3.067 115.492 118.700 -0.234 0.000 2.727 58 N HA -0.156 4.584 4.740 0.001 0.000 0.249 58 N C -0.072 175.343 175.510 -0.159 0.000 1.048 58 N CA 0.412 53.359 53.050 -0.172 0.000 0.714 58 N CB -2.277 36.102 38.487 -0.180 0.000 0.959 58 N HN 0.510 nan 8.380 nan 0.000 0.544 59 c N 0.929 119.427 118.600 -0.170 0.000 2.648 59 c HA 0.357 4.928 4.570 0.001 0.000 0.415 59 c C 0.909 174.980 174.090 -0.031 0.000 1.366 59 c CA -0.483 55.757 56.329 -0.148 0.000 1.756 59 c CB -0.991 41.398 42.510 -0.201 0.000 2.549 59 c HN 0.301 nan 8.230 nan 0.000 0.597 60 I N 9.241 129.850 120.570 0.065 0.000 2.354 60 I HA 0.323 4.494 4.170 0.001 0.000 0.286 60 I C -1.976 174.232 176.117 0.152 0.000 1.007 60 I CA -1.819 59.559 61.300 0.130 0.000 1.167 60 I CB 1.423 39.567 38.000 0.240 0.000 1.320 60 I HN 0.512 nan 8.210 nan 0.000 0.458 61 P HA 0.072 nan 4.420 nan 0.000 0.271 61 P C 0.558 177.909 177.300 0.084 0.000 1.216 61 P CA -0.220 62.931 63.100 0.084 0.000 0.771 61 P CB 0.881 32.609 31.700 0.046 0.000 0.864 62 c N 2.329 120.979 118.600 0.084 0.000 2.422 62 c HA -0.042 4.528 4.570 0.001 0.000 0.279 62 c C 1.148 175.250 174.090 0.020 0.000 1.305 62 c CA 0.972 57.328 56.329 0.046 0.000 1.757 62 c CB -0.892 41.641 42.510 0.039 0.000 1.962 62 c HN 0.451 nan 8.230 nan 0.000 0.499 63 K N 1.483 121.897 120.400 0.022 0.000 2.449 63 K HA 0.223 4.544 4.320 0.001 0.000 0.257 63 K C 0.278 176.885 176.600 0.012 0.000 0.989 63 K CA -0.042 56.251 56.287 0.010 0.000 0.916 63 K CB 1.135 33.639 32.500 0.006 0.000 1.136 63 K HN 0.306 nan 8.250 nan 0.000 0.439 64 E N 0.748 120.954 120.200 0.009 0.000 2.250 64 E HA -0.023 4.327 4.350 0.001 0.000 0.192 64 E C 0.944 177.548 176.600 0.005 0.000 0.986 64 E CA 0.776 57.182 56.400 0.009 0.000 0.849 64 E CB 0.615 30.321 29.700 0.009 0.000 0.797 64 E HN 0.749 nan 8.360 nan 0.000 0.482 65 T N -3.895 110.660 114.554 0.003 0.000 2.669 65 T HA 0.215 4.566 4.350 0.001 0.000 0.283 65 T C 1.055 175.755 174.700 -0.000 0.000 1.019 65 T CA -0.554 61.546 62.100 0.001 0.000 1.039 65 T CB 1.005 69.873 68.868 -0.000 0.000 1.374 65 T HN -0.063 nan 8.240 nan 0.000 0.523 66 c N 1.210 119.809 118.600 -0.001 0.000 2.522 66 c HA 0.168 4.739 4.570 0.001 0.000 0.271 66 c C 1.047 175.135 174.090 -0.004 0.000 1.425 66 c CA -0.028 56.300 56.329 -0.002 0.000 1.751 66 c CB -1.467 41.042 42.510 -0.002 0.000 1.775 66 c HN 0.632 nan 8.230 nan 0.000 0.557 67 E N 1.733 121.930 120.200 -0.004 0.000 2.493 67 E HA -0.030 4.321 4.350 0.001 0.000 0.255 67 E C 0.273 176.868 176.600 -0.008 0.000 0.999 67 E CA 0.590 56.986 56.400 -0.006 0.000 0.934 67 E CB -0.012 29.684 29.700 -0.007 0.000 0.940 67 E HN 0.577 nan 8.360 nan 0.000 0.473 68 N N -0.187 118.508 118.700 -0.008 0.000 2.984 68 N HA -0.183 4.558 4.740 0.001 0.000 0.227 68 N C -0.473 175.031 175.510 -0.010 0.000 0.903 68 N CA 0.659 53.703 53.050 -0.010 0.000 0.995 68 N CB -0.824 37.655 38.487 -0.013 0.000 1.065 68 N HN 0.206 nan 8.380 nan 0.000 0.585 69 V N 1.472 121.381 119.914 -0.008 0.000 2.521 69 V HA 0.117 4.237 4.120 0.001 0.000 0.286 69 V C 0.344 176.433 176.094 -0.008 0.000 1.034 69 V CA 0.184 62.480 62.300 -0.008 0.000 1.045 69 V CB 1.229 33.049 31.823 -0.005 0.000 0.974 69 V HN 0.142 nan 8.190 nan 0.000 0.480 70 D N 4.079 124.473 120.400 -0.010 0.000 2.473 70 D HA 0.208 4.849 4.640 0.001 0.000 0.226 70 D C 0.641 176.935 176.300 -0.010 0.000 1.089 70 D CA -0.354 53.640 54.000 -0.010 0.000 0.883 70 D CB 1.064 41.858 40.800 -0.011 0.000 1.029 70 D HN 0.529 nan 8.370 nan 0.000 0.517 71 c N 3.019 121.614 118.600 -0.008 0.000 2.481 71 c HA 0.465 5.036 4.570 0.001 0.000 0.275 71 c C 1.457 175.543 174.090 -0.008 0.000 1.419 71 c CA 0.678 57.003 56.329 -0.007 0.000 1.773 71 c CB -1.510 40.996 42.510 -0.006 0.000 1.862 71 c HN 0.892 nan 8.230 nan 0.000 0.530 72 G N 1.205 110.001 108.800 -0.008 0.000 2.698 72 G HA2 -0.091 3.870 3.960 0.001 0.000 0.225 72 G HA3 -0.091 3.870 3.960 0.001 0.000 0.225 72 G C -2.783 172.113 174.900 -0.006 0.000 1.345 72 G CA -0.657 44.439 45.100 -0.007 0.000 0.871 72 G HN 0.167 nan 8.290 nan 0.000 0.540 73 P HA 0.399 nan 4.420 nan 0.000 0.271 73 P C 0.974 178.270 177.300 -0.007 0.000 1.220 73 P CA 1.661 64.757 63.100 -0.006 0.000 0.768 73 P CB 0.672 32.369 31.700 -0.006 0.000 0.848 74 G N 1.721 110.518 108.800 -0.006 0.000 2.153 74 G HA2 -0.213 3.748 3.960 0.001 0.000 0.252 74 G HA3 -0.213 3.748 3.960 0.001 0.000 0.252 74 G C 0.015 174.911 174.900 -0.007 0.000 0.994 74 G CA 0.061 45.156 45.100 -0.007 0.000 0.698 74 G HN 0.629 nan 8.290 nan 0.000 0.521 75 K N -0.197 120.200 120.400 -0.006 0.000 2.435 75 K HA 0.586 4.907 4.320 0.001 0.000 0.251 75 K C -0.054 176.543 176.600 -0.004 0.000 0.954 75 K CA -0.744 55.540 56.287 -0.005 0.000 0.820 75 K CB 2.467 34.964 32.500 -0.005 0.000 1.292 75 K HN 0.485 nan 8.250 nan 0.000 0.436 76 K N -0.879 119.518 120.400 -0.004 0.000 2.443 76 K HA 0.458 4.779 4.320 0.001 0.000 0.251 76 K C -0.974 175.624 176.600 -0.003 0.000 0.972 76 K CA -0.853 55.432 56.287 -0.003 0.000 0.833 76 K CB 1.742 34.240 32.500 -0.003 0.000 1.317 76 K HN 0.523 nan 8.250 nan 0.000 0.441 77 c N 1.995 120.594 118.600 -0.003 0.000 2.347 77 c HA 0.562 5.133 4.570 0.001 0.000 0.353 77 c C -0.316 173.773 174.090 -0.002 0.000 1.273 77 c CA -0.142 56.185 56.329 -0.002 0.000 1.861 77 c CB -0.389 42.120 42.510 -0.003 0.000 2.420 77 c HN 0.941 nan 8.230 nan 0.000 0.542 78 R N 5.947 126.446 120.500 -0.001 0.000 2.651 78 R HA 0.529 4.870 4.340 0.001 0.000 0.278 78 R C -0.866 175.434 176.300 0.000 0.000 1.010 78 R CA -0.741 55.358 56.100 -0.000 0.000 0.896 78 R CB 1.160 31.460 30.300 -0.000 0.000 1.211 78 R HN 0.698 nan 8.270 nan 0.000 0.456 79 M N 3.900 123.500 119.600 0.000 0.000 2.200 79 M HA 0.109 4.590 4.480 0.001 0.000 0.355 79 M C 0.198 176.498 176.300 0.001 0.000 1.283 79 M CA -0.246 55.055 55.300 0.001 0.000 1.124 79 M CB 0.288 32.888 32.600 0.001 0.000 1.625 79 M HN 0.679 nan 8.290 nan 0.000 0.463 80 N N 3.216 121.917 118.700 0.001 0.000 2.431 80 N HA 0.292 5.033 4.740 0.001 0.000 0.289 80 N C 0.822 176.333 175.510 0.001 0.000 1.277 80 N CA 0.208 53.259 53.050 0.002 0.000 0.972 80 N CB -0.016 38.472 38.487 0.002 0.000 1.143 80 N HN 0.476 nan 8.380 nan 0.000 0.578 81 K N -1.175 119.225 120.400 0.002 0.000 2.103 81 K HA -0.080 4.241 4.320 0.001 0.000 0.207 81 K C 2.066 178.667 176.600 0.001 0.000 1.048 81 K CA 2.413 58.701 56.287 0.001 0.000 0.930 81 K CB -1.742 30.759 32.500 0.002 0.000 0.716 81 K HN 0.889 nan 8.250 nan 0.000 0.444 82 K N 0.883 121.284 120.400 0.001 0.000 2.520 82 K HA 0.239 4.560 4.320 0.001 0.000 0.205 82 K C 0.652 177.253 176.600 0.001 0.000 1.035 82 K CA 0.394 56.681 56.287 0.001 0.000 1.188 82 K CB -1.058 31.442 32.500 0.001 0.000 0.894 82 K HN 0.666 nan 8.250 nan 0.000 0.497 83 N N 0.724 119.425 118.700 0.001 0.000 2.756 83 N HA -0.139 4.601 4.740 0.001 0.000 0.248 83 N C -1.054 174.457 175.510 0.002 0.000 1.062 83 N CA 0.885 53.936 53.050 0.002 0.000 0.696 83 N CB -0.994 37.494 38.487 0.001 0.000 0.946 83 N HN 0.587 nan 8.380 nan 0.000 0.548 84 K N 0.198 120.600 120.400 0.002 0.000 2.375 84 K HA 0.550 4.871 4.320 0.001 0.000 0.249 84 K C -2.621 173.981 176.600 0.003 0.000 0.942 84 K CA -1.722 54.567 56.287 0.003 0.000 0.806 84 K CB 1.789 34.291 32.500 0.004 0.000 1.227 84 K HN 0.013 nan 8.250 nan 0.000 0.430 85 P HA 0.207 nan 4.420 nan 0.000 0.271 85 P C -0.494 176.807 177.300 0.002 0.000 1.218 85 P CA -0.290 62.811 63.100 0.002 0.000 0.780 85 P CB 0.811 32.512 31.700 0.002 0.000 0.901 86 R N 1.511 122.012 120.500 0.001 0.000 2.698 86 R HA 0.377 4.718 4.340 0.001 0.000 0.275 86 R C -1.087 175.214 176.300 0.000 0.000 1.001 86 R CA -0.555 55.546 56.100 0.001 0.000 0.896 86 R CB 1.592 31.893 30.300 0.002 0.000 1.218 86 R HN 0.473 nan 8.270 nan 0.000 0.462 87 c N 2.842 121.442 118.600 -0.000 0.000 2.325 87 c HA 0.536 5.107 4.570 0.001 0.000 0.347 87 c C 0.682 174.772 174.090 -0.000 0.000 1.263 87 c CA -0.682 55.646 56.329 -0.001 0.000 1.806 87 c CB 0.038 42.547 42.510 -0.003 0.000 2.405 87 c HN 0.482 nan 8.230 nan 0.000 0.537 88 V N 1.424 121.338 119.914 -0.001 0.000 2.864 88 V HA 0.610 4.731 4.120 0.001 0.000 0.314 88 V C -0.019 176.074 176.094 -0.001 0.000 1.073 88 V CA -0.800 61.500 62.300 0.000 0.000 0.956 88 V CB 0.978 32.802 31.823 0.001 0.000 1.023 88 V HN 0.855 nan 8.190 nan 0.000 0.435 89 c N 3.709 122.308 118.600 -0.000 0.000 2.651 89 c HA 0.664 5.235 4.570 0.001 0.000 0.410 89 c C 0.986 175.075 174.090 -0.003 0.000 1.372 89 c CA 0.633 56.961 56.329 -0.002 0.000 1.707 89 c CB -0.680 41.829 42.510 -0.003 0.000 2.501 89 c HN 1.240 nan 8.230 nan 0.000 0.598 90 A N 6.327 129.145 122.820 -0.004 0.000 3.159 90 A HA 0.511 4.831 4.320 0.001 0.000 0.330 90 A C -2.231 175.350 177.584 -0.006 0.000 1.032 90 A CA -0.802 51.233 52.037 -0.004 0.000 0.841 90 A CB 0.006 19.004 19.000 -0.003 0.000 1.093 90 A HN 0.740 nan 8.150 nan 0.000 0.478 91 P HA 0.148 nan 4.420 nan 0.000 0.271 91 P C -0.689 176.607 177.300 -0.006 0.000 1.216 91 P CA 0.195 63.289 63.100 -0.009 0.000 0.776 91 P CB 0.898 32.589 31.700 -0.014 0.000 0.881 92 D N 2.176 122.572 120.400 -0.005 0.000 2.344 92 D HA 0.031 4.672 4.640 0.001 0.000 0.253 92 D C -0.009 176.290 176.300 -0.001 0.000 1.255 92 D CA -0.218 53.780 54.000 -0.003 0.000 0.894 92 D CB -0.389 40.409 40.800 -0.002 0.000 1.067 92 D HN 0.188 nan 8.370 nan 0.000 0.492 93 c N 2.950 121.550 118.600 -0.001 0.000 2.780 93 c HA 0.102 4.673 4.570 0.001 0.000 0.287 93 c C 2.331 176.424 174.090 0.005 0.000 1.288 93 c CA 0.239 56.570 56.329 0.002 0.000 1.713 93 c CB -1.734 40.776 42.510 0.000 0.000 1.955 93 c HN 0.780 nan 8.230 nan 0.000 0.613 94 S N 1.638 117.340 115.700 0.004 0.000 2.383 94 S HA -0.096 4.374 4.470 0.001 0.000 0.227 94 S C 0.788 175.393 174.600 0.008 0.000 1.026 94 S CA 1.428 59.630 58.200 0.004 0.000 0.981 94 S CB -0.377 62.825 63.200 0.002 0.000 0.818 94 S HN 0.597 nan 8.310 nan 0.000 0.472 95 N N 1.424 120.131 118.700 0.012 0.000 2.714 95 N HA 0.441 5.182 4.740 0.001 0.000 0.298 95 N C -1.189 174.338 175.510 0.028 0.000 1.298 95 N CA -0.011 53.049 53.050 0.017 0.000 1.007 95 N CB 0.125 38.620 38.487 0.015 0.000 1.318 95 N HN 0.516 nan 8.380 nan 0.000 0.516 96 I N 0.510 121.099 120.570 0.031 0.000 2.354 96 I HA 0.126 4.297 4.170 0.001 0.000 0.286 96 I C 1.359 177.512 176.117 0.061 0.000 1.007 96 I CA -0.297 61.035 61.300 0.053 0.000 1.167 96 I CB 1.571 39.601 38.000 0.050 0.000 1.320 96 I HN 0.138 nan 8.210 nan 0.000 0.458 97 T N 1.918 116.529 114.554 0.095 0.000 3.009 97 T HA -0.049 4.302 4.350 0.001 0.000 0.258 97 T C 0.645 175.436 174.700 0.152 0.000 1.063 97 T CA 0.058 62.218 62.100 0.099 0.000 1.139 97 T CB 0.098 69.025 68.868 0.099 0.000 0.890 97 T HN 0.548 nan 8.240 nan 0.000 0.471 98 W N 2.631 123.934 121.300 0.005 0.000 2.303 98 W HA 0.272 4.932 4.660 0.001 0.000 0.318 98 W C -0.094 176.430 176.519 0.008 0.000 1.362 98 W CA -0.818 56.533 57.345 0.009 0.000 1.234 98 W CB 0.787 30.255 29.460 0.013 0.000 1.248 98 W HN 0.013 nan 8.180 nan 0.000 0.546 99 K N 4.021 123.988 120.400 -0.722 0.000 2.354 99 K HA 0.161 4.482 4.320 0.001 0.000 0.194 99 K C 1.034 177.193 176.600 -0.735 0.000 1.038 99 K CA 0.132 56.081 56.287 -0.562 0.000 1.052 99 K CB 0.435 32.715 32.500 -0.367 0.000 0.861 99 K HN 0.540 nan 8.250 nan 0.000 0.535 100 G N 2.686 110.611 108.800 -1.457 0.000 2.525 100 G HA2 0.315 4.276 3.960 0.001 0.000 0.287 100 G HA3 0.315 4.276 3.960 0.001 0.000 0.287 100 G C -2.610 172.178 174.900 -0.187 0.000 1.350 100 G CA -1.030 43.597 45.100 -0.787 0.000 1.039 100 G HN -0.094 nan 8.290 nan 0.000 0.513 101 P HA 0.328 nan 4.420 nan 0.000 0.272 101 P C -0.241 177.298 177.300 0.399 0.000 1.240 101 P CA -0.249 62.973 63.100 0.203 0.000 0.791 101 P CB 1.151 32.934 31.700 0.139 0.000 0.978 102 V N -2.548 117.522 119.914 0.260 0.000 3.078 102 V HA 0.561 4.681 4.120 0.001 0.000 0.311 102 V C -1.020 175.106 176.094 0.053 0.000 1.138 102 V CA -0.990 61.414 62.300 0.175 0.000 1.007 102 V CB 1.683 33.606 31.823 0.166 0.000 1.045 102 V HN 0.733 nan 8.190 nan 0.000 0.432 103 c N 3.348 121.850 118.600 -0.163 0.000 2.264 103 c HA 0.848 5.419 4.570 0.001 0.000 0.324 103 c C 1.070 175.037 174.090 -0.206 0.000 1.267 103 c CA 0.463 56.607 56.329 -0.309 0.000 1.618 103 c CB -0.594 41.349 42.510 -0.944 0.000 2.278 103 c HN 1.461 nan 8.230 nan 0.000 0.499 104 G N 4.742 113.565 108.800 0.039 0.000 2.572 104 G HA2 0.379 4.340 3.960 0.001 0.000 0.261 104 G HA3 0.379 4.340 3.960 0.001 0.000 0.261 104 G C 0.753 175.664 174.900 0.020 0.000 1.197 104 G CA -0.620 44.519 45.100 0.063 0.000 0.870 104 G HN 0.896 nan 8.290 nan 0.000 0.548 105 L N 0.355 121.600 121.223 0.037 0.000 2.187 105 L HA -0.112 4.229 4.340 0.001 0.000 0.213 105 L C 2.382 179.340 176.870 0.147 0.000 1.100 105 L CA 1.492 56.387 54.840 0.092 0.000 0.765 105 L CB -0.323 41.779 42.059 0.071 0.000 0.904 105 L HN 0.685 nan 8.230 nan 0.000 0.437 106 D N -0.296 120.183 120.400 0.132 0.000 2.378 106 D HA -0.053 4.588 4.640 0.001 0.000 0.227 106 D C 1.560 177.942 176.300 0.137 0.000 1.012 106 D CA 0.885 54.971 54.000 0.143 0.000 0.905 106 D CB -0.229 40.659 40.800 0.146 0.000 0.895 106 D HN 0.309 nan 8.370 nan 0.000 0.532 107 G N -0.256 108.593 108.800 0.082 0.000 2.157 107 G HA2 -0.283 3.678 3.960 0.001 0.000 0.248 107 G HA3 -0.283 3.678 3.960 0.001 0.000 0.248 107 G C 0.113 174.977 174.900 -0.061 0.000 0.979 107 G CA 0.174 45.250 45.100 -0.040 0.000 0.650 107 G HN 0.459 nan 8.290 nan 0.000 0.529 108 K N 0.650 121.035 120.400 -0.025 0.000 2.123 108 K HA 0.530 4.851 4.320 0.001 0.000 0.259 108 K C -0.143 176.343 176.600 -0.189 0.000 0.960 108 K CA -0.471 55.731 56.287 -0.141 0.000 0.872 108 K CB 1.362 33.718 32.500 -0.240 0.000 1.079 108 K HN 0.074 nan 8.250 nan 0.000 0.440 109 T N 2.438 116.849 114.554 -0.238 0.000 2.832 109 T HA 0.229 4.580 4.350 0.001 0.000 0.296 109 T C -0.615 173.884 174.700 -0.336 0.000 0.968 109 T CA -0.025 61.977 62.100 -0.165 0.000 1.107 109 T CB -0.015 68.795 68.868 -0.096 0.000 0.916 109 T HN 0.220 nan 8.240 nan 0.000 0.517 110 Y N 1.172 121.462 120.300 -0.017 0.000 2.420 110 Y HA 0.404 4.954 4.550 0.001 0.000 0.334 110 Y C 1.592 177.498 175.900 0.010 0.000 1.094 110 Y CA -1.238 56.860 58.100 -0.003 0.000 1.126 110 Y CB 1.166 39.625 38.460 -0.001 0.000 1.217 110 Y HN 0.531 nan 8.280 nan 0.000 0.462 111 R N 1.353 121.931 120.500 0.130 0.000 2.096 111 R HA -0.194 4.147 4.340 0.001 0.000 0.240 111 R C -0.480 175.860 176.300 0.067 0.000 1.139 111 R CA 2.118 58.258 56.100 0.066 0.000 0.952 111 R CB -0.054 30.273 30.300 0.044 0.000 0.854 111 R HN 0.970 nan 8.270 nan 0.000 0.436 112 N N -2.796 115.960 118.700 0.093 0.000 3.106 112 N HA -0.032 4.709 4.740 0.001 0.000 0.253 112 N C -0.356 175.212 175.510 0.096 0.000 1.506 112 N CA -0.683 52.409 53.050 0.069 0.000 0.876 112 N CB 0.557 39.038 38.487 -0.010 0.000 1.452 112 N HN -0.034 nan 8.380 nan 0.000 0.542 113 E N -0.633 119.626 120.200 0.099 0.000 2.153 113 E HA -0.166 4.185 4.350 0.001 0.000 0.194 113 E C 1.132 177.742 176.600 0.017 0.000 0.988 113 E CA 1.242 57.687 56.400 0.075 0.000 0.811 113 E CB -0.092 29.678 29.700 0.117 0.000 0.746 113 E HN 0.560 nan 8.360 nan 0.000 0.466 114 c N 0.065 118.676 118.600 0.019 0.000 2.425 114 c HA -0.026 4.545 4.570 0.001 0.000 0.277 114 c C 2.814 176.903 174.090 -0.001 0.000 1.280 114 c CA 1.255 57.586 56.329 0.003 0.000 1.744 114 c CB -1.066 41.446 42.510 0.003 0.000 1.989 114 c HN 0.615 nan 8.230 nan 0.000 0.491 115 A N -0.179 122.656 122.820 0.025 0.000 1.930 115 A HA -0.086 4.235 4.320 0.001 0.000 0.217 115 A C 2.144 179.719 177.584 -0.015 0.000 1.175 115 A CA 1.678 53.748 52.037 0.056 0.000 0.627 115 A CB -0.760 18.320 19.000 0.134 0.000 0.815 115 A HN 0.711 nan 8.150 nan 0.000 0.443 116 L N -0.487 120.648 121.223 -0.147 0.000 2.046 116 L HA -0.132 4.209 4.340 0.001 0.000 0.208 116 L C 2.289 178.978 176.870 -0.302 0.000 1.077 116 L CA 1.492 56.017 54.840 -0.525 0.000 0.747 116 L CB -0.223 41.545 42.059 -0.485 0.000 0.896 116 L HN 0.398 nan 8.230 nan 0.000 0.432 117 L N -0.430 120.703 121.223 -0.150 0.000 2.131 117 L HA -0.207 4.134 4.340 0.001 0.000 0.210 117 L C 2.595 179.422 176.870 -0.073 0.000 1.092 117 L CA 1.260 56.043 54.840 -0.096 0.000 0.759 117 L CB -0.460 41.567 42.059 -0.052 0.000 0.903 117 L HN 0.259 nan 8.230 nan 0.000 0.435 118 K N 0.054 120.420 120.400 -0.057 0.000 2.025 118 K HA -0.093 4.228 4.320 0.001 0.000 0.207 118 K C 2.275 178.860 176.600 -0.026 0.000 1.049 118 K CA 1.300 57.571 56.287 -0.026 0.000 0.933 118 K CB -0.265 32.236 32.500 0.001 0.000 0.714 118 K HN 0.246 nan 8.250 nan 0.000 0.438 119 A N 1.796 124.590 122.820 -0.043 0.000 1.933 119 A HA -0.191 4.129 4.320 0.001 0.000 0.218 119 A C 2.127 179.683 177.584 -0.046 0.000 1.175 119 A CA 1.422 53.449 52.037 -0.016 0.000 0.628 119 A CB -0.482 18.533 19.000 0.025 0.000 0.814 119 A HN 0.241 nan 8.150 nan 0.000 0.444 120 R N -0.570 119.871 120.500 -0.099 0.000 2.082 120 R HA -0.220 4.121 4.340 0.001 0.000 0.234 120 R C 2.387 178.665 176.300 -0.036 0.000 1.136 120 R CA 2.160 58.217 56.100 -0.072 0.000 0.935 120 R CB -1.031 29.218 30.300 -0.085 0.000 0.842 120 R HN 0.573 nan 8.270 nan 0.000 0.430 121 c N 0.850 119.430 118.600 -0.033 0.000 2.413 121 c HA -0.066 4.505 4.570 0.001 0.000 0.276 121 c C 2.652 176.738 174.090 -0.008 0.000 1.248 121 c CA 1.200 57.518 56.329 -0.018 0.000 1.742 121 c CB -0.767 41.733 42.510 -0.016 0.000 2.017 121 c HN 0.547 nan 8.230 nan 0.000 0.481 122 K N -0.271 120.127 120.400 -0.003 0.000 2.044 122 K HA 0.005 4.326 4.320 0.001 0.000 0.204 122 K C 2.190 178.797 176.600 0.011 0.000 1.049 122 K CA 2.003 58.294 56.287 0.007 0.000 0.945 122 K CB -0.076 32.433 32.500 0.015 0.000 0.724 122 K HN 0.666 nan 8.250 nan 0.000 0.440 123 E N -0.232 119.976 120.200 0.014 0.000 2.564 123 E HA 0.078 4.429 4.350 0.001 0.000 0.203 123 E C 0.230 176.840 176.600 0.017 0.000 0.867 123 E CA -0.236 56.176 56.400 0.020 0.000 1.250 123 E CB 0.320 30.041 29.700 0.034 0.000 1.215 123 E HN 0.207 nan 8.360 nan 0.000 0.566 124 Q N 0.597 120.404 119.800 0.012 0.000 2.721 124 Q HA 0.253 4.594 4.340 0.001 0.000 0.257 124 Q C -2.163 173.833 176.000 -0.006 0.000 1.070 124 Q CA -1.962 53.848 55.803 0.011 0.000 0.910 124 Q CB 1.466 30.220 28.738 0.026 0.000 1.163 124 Q HN 0.137 nan 8.270 nan 0.000 0.501 125 P HA -0.184 nan 4.420 nan 0.000 0.220 125 P C 0.267 177.559 177.300 -0.012 0.000 1.144 125 P CA 1.164 64.258 63.100 -0.010 0.000 0.800 125 P CB 0.375 32.072 31.700 -0.004 0.000 0.772 126 E N -1.132 119.064 120.200 -0.006 0.000 2.465 126 E HA 0.061 4.412 4.350 0.001 0.000 0.191 126 E C 0.435 177.028 176.600 -0.011 0.000 1.053 126 E CA -0.310 56.087 56.400 -0.006 0.000 0.869 126 E CB -0.407 29.294 29.700 0.003 0.000 0.977 126 E HN 0.212 nan 8.360 nan 0.000 0.483 127 L N 1.983 123.189 121.223 -0.028 0.000 2.410 127 L HA 0.103 4.444 4.340 0.001 0.000 0.273 127 L C 0.011 176.837 176.870 -0.073 0.000 1.144 127 L CA 0.504 55.311 54.840 -0.055 0.000 0.863 127 L CB 0.191 42.187 42.059 -0.105 0.000 1.140 127 L HN -0.085 nan 8.230 nan 0.000 0.463 128 E N 2.590 122.751 120.200 -0.064 0.000 2.413 128 E HA 0.344 4.695 4.350 0.001 0.000 0.277 128 E C -1.359 175.204 176.600 -0.062 0.000 0.958 128 E CA -1.102 55.261 56.400 -0.062 0.000 0.779 128 E CB 2.053 31.736 29.700 -0.028 0.000 1.278 128 E HN 0.275 nan 8.360 nan 0.000 0.456 129 V N 2.785 122.663 119.914 -0.060 0.000 2.529 129 V HA -0.114 4.007 4.120 0.001 0.000 0.292 129 V C 1.276 177.348 176.094 -0.038 0.000 1.028 129 V CA 0.782 63.047 62.300 -0.058 0.000 1.074 129 V CB 0.583 32.382 31.823 -0.041 0.000 0.958 129 V HN 0.734 nan 8.190 nan 0.000 0.481 130 Q N 5.049 124.812 119.800 -0.062 0.000 2.297 130 Q HA 0.147 4.488 4.340 0.001 0.000 0.203 130 Q C 0.067 176.142 176.000 0.126 0.000 0.931 130 Q CA 0.441 56.261 55.803 0.029 0.000 0.885 130 Q CB 0.442 29.231 28.738 0.085 0.000 0.991 130 Q HN 0.813 nan 8.270 nan 0.000 0.498 131 Y N -1.731 118.554 120.300 -0.025 0.000 2.604 131 Y HA 0.442 4.993 4.550 0.001 0.000 0.331 131 Y C -1.264 174.582 175.900 -0.090 0.000 1.158 131 Y CA -1.626 56.436 58.100 -0.063 0.000 1.056 131 Y CB 0.828 39.258 38.460 -0.049 0.000 1.330 131 Y HN -0.159 nan 8.280 nan 0.000 0.457 132 Q N 1.678 121.443 119.800 -0.059 0.000 2.443 132 Q HA 0.520 4.861 4.340 0.001 0.000 0.232 132 Q C 0.417 176.422 176.000 0.009 0.000 1.026 132 Q CA 0.351 55.999 55.803 -0.258 0.000 0.924 132 Q CB 0.940 29.096 28.738 -0.970 0.000 1.256 132 Q HN 1.311 nan 8.270 nan 0.000 0.519 133 G N 0.480 109.399 108.800 0.198 0.000 2.796 133 G HA2 -0.236 3.725 3.960 0.001 0.000 0.571 133 G HA3 -0.236 3.725 3.960 0.001 0.000 0.571 133 G C -0.827 174.179 174.900 0.178 0.000 1.370 133 G CA -0.828 44.446 45.100 0.289 0.000 0.856 133 G HN 0.565 nan 8.290 nan 0.000 0.538 134 R N -1.141 119.451 120.500 0.153 0.000 2.774 134 R HA 0.371 4.712 4.340 0.001 0.000 0.269 134 R C 0.759 177.104 176.300 0.075 0.000 1.068 134 R CA 0.144 56.291 56.100 0.079 0.000 1.180 134 R CB 0.170 30.509 30.300 0.065 0.000 1.077 134 R HN 0.615 nan 8.270 nan 0.000 0.513 135 c N 1.786 120.381 118.600 -0.007 0.000 2.689 135 c HA 0.185 4.756 4.570 0.001 0.000 0.409 135 c C 0.523 174.661 174.090 0.080 0.000 1.293 135 c CA -0.226 56.104 56.329 0.002 0.000 2.136 135 c CB -0.066 42.387 42.510 -0.096 0.000 2.719 135 c HN 0.517 nan 8.230 nan 0.000 0.644 136 K N 1.816 122.291 120.400 0.125 0.000 2.395 136 K HA 0.478 4.799 4.320 0.001 0.000 0.247 136 K C -0.848 175.756 176.600 0.006 0.000 0.973 136 K CA -0.730 55.593 56.287 0.059 0.000 0.828 136 K CB 1.428 33.955 32.500 0.044 0.000 1.272 136 K HN 0.497 nan 8.250 nan 0.000 0.439 137 K N 1.572 121.970 120.400 -0.003 0.000 2.159 137 K HA 0.315 4.636 4.320 0.001 0.000 0.266 137 K C -0.203 176.385 176.600 -0.020 0.000 0.975 137 K CA 0.044 56.326 56.287 -0.009 0.000 0.865 137 K CB 1.261 33.760 32.500 -0.001 0.000 1.087 137 K HN 0.960 nan 8.250 nan 0.000 0.446 138 T N -1.396 113.146 114.554 -0.020 0.000 0.541 138 T HA -0.225 4.126 4.350 0.001 0.000 0.774 138 T C 0.683 175.341 174.700 -0.070 0.000 0.992 138 T CA 0.155 62.234 62.100 -0.034 0.000 4.077 138 T CB -1.237 67.611 68.868 -0.034 0.000 2.303 138 T HN 0.748 nan 8.240 nan 0.000 0.398 139 c N 1.644 120.191 118.600 -0.088 0.000 2.754 139 c HA 0.406 4.977 4.570 0.001 0.000 0.276 139 c C 1.392 175.369 174.090 -0.187 0.000 1.264 139 c CA 0.155 56.397 56.329 -0.145 0.000 1.700 139 c CB -1.603 40.831 42.510 -0.128 0.000 1.885 139 c HN 0.955 nan 8.230 nan 0.000 0.607 140 R N 2.208 122.623 120.500 -0.142 0.000 2.458 140 R HA 0.069 4.410 4.340 0.001 0.000 0.303 140 R C 0.330 176.514 176.300 -0.193 0.000 1.013 140 R CA 0.923 56.935 56.100 -0.147 0.000 1.026 140 R CB -0.616 29.634 30.300 -0.084 0.000 0.948 140 R HN 0.390 nan 8.270 nan 0.000 0.417 141 D N 1.876 122.093 120.400 -0.304 0.000 2.911 141 D HA -0.159 4.482 4.640 0.001 0.000 0.227 141 D C -0.932 175.124 176.300 -0.405 0.000 1.164 141 D CA 1.044 54.822 54.000 -0.371 0.000 0.782 141 D CB -1.266 39.493 40.800 -0.068 0.000 1.094 141 D HN 0.251 nan 8.370 nan 0.000 0.425 142 V N 0.978 120.593 119.914 -0.498 0.000 2.364 142 V HA 0.348 4.468 4.120 0.001 0.000 0.272 142 V C 0.307 176.073 176.094 -0.547 0.000 1.036 142 V CA -0.395 61.639 62.300 -0.443 0.000 0.880 142 V CB 0.679 32.229 31.823 -0.456 0.000 0.991 142 V HN -0.031 nan 8.190 nan 0.000 0.460 143 F N 3.408 123.250 119.950 -0.181 0.000 2.332 143 F HA 0.414 4.942 4.527 0.002 0.000 0.368 143 F C 0.661 176.376 175.800 -0.143 0.000 1.110 143 F CA -0.456 57.466 58.000 -0.131 0.000 1.087 143 F CB 0.901 39.847 39.000 -0.090 0.000 1.235 143 F HN 0.364 nan 8.300 nan 0.000 0.470 144 c N 4.758 123.355 118.600 -0.006 0.000 2.601 144 c HA 0.350 4.921 4.570 0.001 0.000 0.409 144 c C -1.711 172.398 174.090 0.031 0.000 1.293 144 c CA -1.097 55.220 56.329 -0.020 0.000 2.101 144 c CB -0.087 42.400 42.510 -0.039 0.000 2.639 144 c HN 0.508 nan 8.230 nan 0.000 0.592 145 P HA 0.371 nan 4.420 nan 0.000 0.271 145 P C 0.638 177.948 177.300 0.016 0.000 1.218 145 P CA 1.250 64.360 63.100 0.018 0.000 0.780 145 P CB 0.222 31.930 31.700 0.013 0.000 0.901 146 G N 2.327 111.132 108.800 0.007 0.000 2.596 146 G HA2 -0.300 3.661 3.960 0.001 0.000 0.295 146 G HA3 -0.300 3.661 3.960 0.001 0.000 0.295 146 G C 0.774 175.680 174.900 0.011 0.000 1.240 146 G CA 0.627 45.731 45.100 0.007 0.000 0.985 146 G HN 0.816 nan 8.290 nan 0.000 0.555 147 S N -0.101 115.605 115.700 0.009 0.000 2.582 147 S HA 0.533 5.004 4.470 0.001 0.000 0.234 147 S C 1.025 175.630 174.600 0.009 0.000 0.961 147 S CA 0.887 59.092 58.200 0.009 0.000 0.953 147 S CB -0.158 63.046 63.200 0.006 0.000 0.800 147 S HN 2.007 nan 8.310 nan 0.000 0.471 148 S N 1.186 116.893 115.700 0.013 0.000 2.608 148 S HA 0.590 5.061 4.470 0.001 0.000 0.261 148 S C 0.003 174.607 174.600 0.005 0.000 1.314 148 S CA -0.309 57.899 58.200 0.014 0.000 0.992 148 S CB 0.720 63.937 63.200 0.029 0.000 0.935 148 S HN 0.313 nan 8.310 nan 0.000 0.564 149 T N 0.126 114.680 114.554 0.000 0.000 2.896 149 T HA 0.430 4.780 4.350 0.001 0.000 0.297 149 T C -0.800 173.886 174.700 -0.024 0.000 1.108 149 T CA -0.611 61.478 62.100 -0.018 0.000 1.004 149 T CB 1.306 70.165 68.868 -0.016 0.000 1.159 149 T HN 0.919 nan 8.240 nan 0.000 0.499 150 c N 3.603 122.168 118.600 -0.058 0.000 2.369 150 c HA 0.829 5.400 4.570 0.001 0.000 0.358 150 c C 0.171 174.247 174.090 -0.024 0.000 1.274 150 c CA -0.137 56.153 56.329 -0.066 0.000 1.935 150 c CB -1.601 40.820 42.510 -0.148 0.000 2.431 150 c HN 0.755 nan 8.230 nan 0.000 0.545 151 V N 5.482 125.416 119.914 0.032 0.000 3.102 151 V HA 0.916 5.037 4.120 0.001 0.000 0.312 151 V C -0.392 175.771 176.094 0.114 0.000 1.135 151 V CA -0.558 61.769 62.300 0.044 0.000 1.022 151 V CB 1.280 33.120 31.823 0.029 0.000 1.056 151 V HN 0.950 nan 8.190 nan 0.000 0.436 152 V N -0.211 119.756 119.914 0.088 0.000 2.715 152 V HA 0.810 4.931 4.120 0.001 0.000 0.310 152 V C -0.207 175.958 176.094 0.118 0.000 1.054 152 V CA -0.318 62.067 62.300 0.141 0.000 0.928 152 V CB 1.335 33.201 31.823 0.071 0.000 1.007 152 V HN 1.191 nan 8.190 nan 0.000 0.437 153 D N 2.683 123.193 120.400 0.183 0.000 2.507 153 D HA 0.131 4.772 4.640 0.001 0.000 0.280 153 D C 1.211 177.547 176.300 0.059 0.000 1.219 153 D CA 0.021 54.066 54.000 0.077 0.000 1.085 153 D CB 0.232 41.089 40.800 0.094 0.000 1.134 153 D HN 0.614 nan 8.370 nan 0.000 0.583 154 Q N -1.060 118.760 119.800 0.034 0.000 2.488 154 Q HA -0.052 4.289 4.340 0.001 0.000 0.211 154 Q C 0.172 176.193 176.000 0.036 0.000 0.967 154 Q CA 1.048 56.866 55.803 0.024 0.000 0.926 154 Q CB -0.667 28.076 28.738 0.009 0.000 0.992 154 Q HN 0.474 nan 8.270 nan 0.000 0.506 155 T N 1.035 115.624 114.554 0.059 0.000 3.228 155 T HA 0.156 4.507 4.350 0.001 0.000 0.278 155 T C -0.026 174.706 174.700 0.054 0.000 1.014 155 T CA -0.066 62.066 62.100 0.052 0.000 0.904 155 T CB -0.025 68.876 68.868 0.056 0.000 1.110 155 T HN 0.255 nan 8.240 nan 0.000 0.541 156 N N 1.959 120.694 118.700 0.059 0.000 2.828 156 N HA -0.142 4.599 4.740 0.001 0.000 0.248 156 N C -0.738 174.804 175.510 0.053 0.000 1.044 156 N CA 0.420 53.499 53.050 0.048 0.000 0.851 156 N CB -1.391 37.113 38.487 0.027 0.000 1.136 156 N HN 0.428 nan 8.380 nan 0.000 0.572 157 N N 0.640 119.394 118.700 0.090 0.000 2.513 157 N HA 0.350 5.091 4.740 0.001 0.000 0.268 157 N C 0.207 175.734 175.510 0.028 0.000 1.180 157 N CA 0.557 53.628 53.050 0.035 0.000 0.948 157 N CB 0.896 39.403 38.487 0.034 0.000 1.083 157 N HN 0.348 nan 8.380 nan 0.000 0.455 158 A N 2.628 125.387 122.820 -0.101 0.000 2.301 158 A HA 0.543 4.864 4.320 0.001 0.000 0.298 158 A C -1.053 176.411 177.584 -0.199 0.000 1.185 158 A CA -0.339 51.657 52.037 -0.067 0.000 0.830 158 A CB 0.113 19.050 19.000 -0.104 0.000 1.112 158 A HN 0.638 nan 8.150 nan 0.000 0.508 159 Y N 0.022 120.369 120.300 0.078 0.000 2.499 159 Y HA 0.425 4.976 4.550 0.002 0.000 0.347 159 Y C 0.013 175.954 175.900 0.068 0.000 0.987 159 Y CA -0.680 57.505 58.100 0.143 0.000 1.044 159 Y CB 2.067 40.577 38.460 0.083 0.000 1.245 159 Y HN 0.623 nan 8.280 nan 0.000 0.461 160 c N 4.035 122.801 118.600 0.277 0.000 2.265 160 c HA 0.737 5.308 4.570 0.001 0.000 0.332 160 c C 0.015 174.190 174.090 0.142 0.000 1.248 160 c CA -0.819 55.597 56.329 0.144 0.000 1.727 160 c CB -1.059 41.540 42.510 0.148 0.000 2.348 160 c HN 0.588 nan 8.230 nan 0.000 0.519 161 V N 1.680 121.644 119.914 0.082 0.000 3.040 161 V HA 0.713 4.834 4.120 0.001 0.000 0.312 161 V C -0.244 175.864 176.094 0.024 0.000 1.115 161 V CA -0.366 61.966 62.300 0.054 0.000 0.998 161 V CB 1.732 33.575 31.823 0.035 0.000 1.042 161 V HN 0.623 nan 8.190 nan 0.000 0.433 162 T N 2.286 116.848 114.554 0.013 0.000 2.728 162 T HA 0.359 4.710 4.350 0.001 0.000 0.296 162 T C 0.061 174.754 174.700 -0.011 0.000 0.940 162 T CA -0.032 62.068 62.100 0.001 0.000 1.013 162 T CB 0.091 68.959 68.868 0.000 0.000 0.912 162 T HN 0.962 nan 8.240 nan 0.000 0.484 163 c N 4.095 122.686 118.600 -0.015 0.000 2.644 163 c HA 0.190 4.761 4.570 0.001 0.000 0.417 163 c C 1.479 175.550 174.090 -0.031 0.000 1.304 163 c CA -1.002 55.311 56.329 -0.026 0.000 2.035 163 c CB -0.683 41.812 42.510 -0.025 0.000 2.673 163 c HN 0.777 nan 8.230 nan 0.000 0.602 164 N N 1.505 120.178 118.700 -0.044 0.000 2.454 164 N HA 0.094 4.835 4.740 0.001 0.000 0.285 164 N C 1.249 176.725 175.510 -0.057 0.000 1.233 164 N CA 0.214 53.233 53.050 -0.052 0.000 1.036 164 N CB 0.267 38.714 38.487 -0.066 0.000 1.423 164 N HN 0.736 nan 8.380 nan 0.000 0.495 165 R N 3.005 123.481 120.500 -0.040 0.000 2.148 165 R HA 0.006 4.347 4.340 0.001 0.000 0.227 165 R C 0.789 177.064 176.300 -0.042 0.000 1.103 165 R CA 1.008 57.089 56.100 -0.033 0.000 0.983 165 R CB -0.516 29.774 30.300 -0.017 0.000 0.874 165 R HN 0.449 nan 8.270 nan 0.000 0.451 166 I N 1.061 121.601 120.570 -0.050 0.000 2.359 166 I HA 0.283 4.453 4.170 0.001 0.000 0.284 166 I C -0.514 175.550 176.117 -0.088 0.000 1.018 166 I CA -2.015 59.254 61.300 -0.052 0.000 1.173 166 I CB 0.544 38.526 38.000 -0.030 0.000 1.326 166 I HN 0.142 nan 8.210 nan 0.000 0.462 167 c N 7.948 126.461 118.600 -0.145 0.000 2.466 167 c HA 0.400 4.971 4.570 0.001 0.000 0.379 167 c C -1.539 172.494 174.090 -0.095 0.000 1.251 167 c CA -0.802 55.405 56.329 -0.203 0.000 2.263 167 c CB 0.488 42.679 42.510 -0.532 0.000 2.511 167 c HN 0.550 nan 8.230 nan 0.000 0.573 168 P HA 0.125 nan 4.420 nan 0.000 0.264 168 P C -0.075 177.238 177.300 0.022 0.000 1.193 168 P CA 0.412 63.500 63.100 -0.020 0.000 0.763 168 P CB 0.459 32.145 31.700 -0.023 0.000 0.810 176 Y N 1.102 121.429 120.300 0.044 0.000 2.480 176 Y HA 0.439 4.989 4.550 0.001 0.000 0.338 176 Y C 0.430 176.363 175.900 0.055 0.000 1.220 176 Y CA 0.045 58.173 58.100 0.047 0.000 1.430 176 Y CB 0.647 39.126 38.460 0.031 0.000 1.311 176 Y HN 0.389 nan 8.280 nan 0.000 0.575 177 L N 2.541 123.897 121.223 0.222 0.000 2.388 177 L HA 0.491 4.831 4.340 0.001 0.000 0.264 177 L C -1.099 175.823 176.870 0.087 0.000 0.998 177 L CA -0.867 54.052 54.840 0.131 0.000 0.817 177 L CB 2.181 44.303 42.059 0.104 0.000 1.338 177 L HN 0.653 nan 8.230 nan 0.000 0.414 178 c N 1.879 120.417 118.600 -0.104 0.000 2.281 178 c HA 0.774 5.345 4.570 0.001 0.000 0.325 178 c C 0.853 174.814 174.090 -0.215 0.000 1.282 178 c CA -0.399 55.766 56.329 -0.274 0.000 1.640 178 c CB -0.084 41.925 42.510 -0.836 0.000 2.288 178 c HN 0.901 nan 8.230 nan 0.000 0.507 179 G N 4.443 113.249 108.800 0.010 0.000 2.537 179 G HA2 0.166 4.127 3.960 0.001 0.000 0.273 179 G HA3 0.166 4.127 3.960 0.001 0.000 0.273 179 G C 0.698 175.563 174.900 -0.059 0.000 1.189 179 G CA -0.302 44.826 45.100 0.048 0.000 0.881 179 G HN 0.832 nan 8.290 nan 0.000 0.535 180 N N 0.320 118.989 118.700 -0.053 0.000 2.573 180 N HA -0.088 4.653 4.740 0.001 0.000 0.187 180 N C 1.276 176.755 175.510 -0.052 0.000 1.107 180 N CA 0.999 54.007 53.050 -0.069 0.000 0.918 180 N CB 0.201 38.652 38.487 -0.060 0.000 0.966 180 N HN 0.679 nan 8.380 nan 0.000 0.448 181 D N -0.958 119.436 120.400 -0.011 0.000 2.340 181 D HA 0.085 4.726 4.640 0.001 0.000 0.220 181 D C 1.209 177.491 176.300 -0.031 0.000 1.039 181 D CA 0.387 54.384 54.000 -0.005 0.000 0.866 181 D CB -0.434 40.393 40.800 0.045 0.000 0.913 181 D HN 0.131 nan 8.370 nan 0.000 0.523 182 G N -0.459 108.307 108.800 -0.057 0.000 2.148 182 G HA2 -0.241 3.720 3.960 0.001 0.000 0.254 182 G HA3 -0.241 3.720 3.960 0.001 0.000 0.254 182 G C 0.021 174.861 174.900 -0.101 0.000 0.981 182 G CA 0.297 45.352 45.100 -0.075 0.000 0.670 182 G HN 0.394 nan 8.290 nan 0.000 0.528 183 V N 0.970 120.809 119.914 -0.125 0.000 2.472 183 V HA 0.594 4.715 4.120 0.001 0.000 0.290 183 V C 0.815 176.663 176.094 -0.411 0.000 1.037 183 V CA -0.167 61.959 62.300 -0.291 0.000 0.908 183 V CB 1.773 33.353 31.823 -0.405 0.000 0.985 183 V HN 0.261 nan 8.190 nan 0.000 0.454 184 T N 5.108 119.426 114.554 -0.393 0.000 2.794 184 T HA 0.477 4.828 4.350 0.001 0.000 0.296 184 T C -0.774 173.671 174.700 -0.425 0.000 0.949 184 T CA 0.294 62.227 62.100 -0.279 0.000 1.101 184 T CB -0.010 68.758 68.868 -0.167 0.000 0.905 184 T HN 0.434 nan 8.240 nan 0.000 0.516 185 Y N 0.849 121.170 120.300 0.036 0.000 2.409 185 Y HA 0.304 4.855 4.550 0.001 0.000 0.339 185 Y C 1.605 177.570 175.900 0.108 0.000 1.033 185 Y CA -0.940 57.187 58.100 0.045 0.000 1.094 185 Y CB 1.647 40.133 38.460 0.042 0.000 1.210 185 Y HN 0.707 nan 8.280 nan 0.000 0.456 186 S N -0.499 115.302 115.700 0.168 0.000 2.527 186 S HA 0.143 4.614 4.470 0.001 0.000 0.222 186 S C 0.279 174.861 174.600 -0.031 0.000 0.985 186 S CA 0.443 58.669 58.200 0.043 0.000 0.921 186 S CB -0.293 62.876 63.200 -0.052 0.000 0.772 186 S HN 0.613 nan 8.310 nan 0.000 0.529 187 S N -1.318 114.470 115.700 0.147 0.000 2.611 187 S HA 0.764 5.235 4.470 0.001 0.000 0.268 187 S C 0.739 175.393 174.600 0.089 0.000 1.156 187 S CA -0.499 57.758 58.200 0.095 0.000 0.817 187 S CB 0.769 64.028 63.200 0.098 0.000 1.122 187 S HN 0.431 nan 8.310 nan 0.000 0.466 188 A N 0.518 123.348 122.820 0.016 0.000 1.884 188 A HA -0.125 4.196 4.320 0.001 0.000 0.219 188 A C 2.517 180.067 177.584 -0.057 0.000 1.197 188 A CA 2.232 54.252 52.037 -0.029 0.000 0.637 188 A CB -1.704 17.274 19.000 -0.036 0.000 0.827 188 A HN 1.477 nan 8.150 nan 0.000 0.450 189 c N -1.128 117.435 118.600 -0.062 0.000 2.401 189 c HA -0.196 4.375 4.570 0.001 0.000 0.276 189 c C 2.647 176.637 174.090 -0.166 0.000 1.233 189 c CA 1.515 57.766 56.329 -0.131 0.000 1.753 189 c CB -1.651 40.751 42.510 -0.180 0.000 2.029 189 c HN 0.684 nan 8.230 nan 0.000 0.478 190 H N -0.555 118.493 119.070 -0.038 0.000 2.357 190 H HA -0.089 4.467 4.556 0.001 0.000 0.301 190 H C 2.101 177.333 175.328 -0.160 0.000 1.082 190 H CA 1.900 57.944 56.048 -0.007 0.000 1.342 190 H CB -0.623 29.210 29.762 0.119 0.000 1.389 190 H HN 0.492 nan 8.280 nan 0.000 0.511 191 L N 1.488 122.578 121.223 -0.223 0.000 2.046 191 L HA -0.145 4.196 4.340 0.001 0.000 0.208 191 L C 2.427 179.059 176.870 -0.396 0.000 1.077 191 L CA 1.487 55.897 54.840 -0.718 0.000 0.747 191 L CB -0.399 41.321 42.059 -0.565 0.000 0.896 191 L HN -0.034 nan 8.230 nan 0.000 0.432 192 R N -0.362 120.004 120.500 -0.222 0.000 2.081 192 R HA -0.190 4.150 4.340 0.001 0.000 0.235 192 R C 2.358 178.580 176.300 -0.129 0.000 1.131 192 R CA 1.695 57.701 56.100 -0.157 0.000 0.960 192 R CB -0.402 29.826 30.300 -0.119 0.000 0.856 192 R HN 0.394 nan 8.270 nan 0.000 0.436 193 K N 0.799 121.128 120.400 -0.118 0.000 2.009 193 K HA -0.163 4.158 4.320 0.001 0.000 0.210 193 K C 2.033 178.600 176.600 -0.054 0.000 1.049 193 K CA 1.729 57.970 56.287 -0.077 0.000 0.929 193 K CB -0.177 32.282 32.500 -0.069 0.000 0.714 193 K HN 0.175 nan 8.250 nan 0.000 0.440 194 A N 0.246 123.030 122.820 -0.060 0.000 1.969 194 A HA -0.106 4.215 4.320 0.001 0.000 0.218 194 A C 2.126 179.677 177.584 -0.055 0.000 1.169 194 A CA 2.002 54.027 52.037 -0.020 0.000 0.635 194 A CB -0.824 18.206 19.000 0.050 0.000 0.810 194 A HN 0.480 nan 8.150 nan 0.000 0.445 195 T N -1.171 113.316 114.554 -0.112 0.000 2.737 195 T HA -0.182 4.169 4.350 0.001 0.000 0.265 195 T C 1.957 176.622 174.700 -0.058 0.000 1.038 195 T CA 1.403 63.449 62.100 -0.090 0.000 1.144 195 T CB -0.740 68.058 68.868 -0.115 0.000 0.866 195 T HN 0.615 nan 8.240 nan 0.000 0.434 196 c N 1.227 119.792 118.600 -0.058 0.000 2.413 196 c HA -0.004 4.567 4.570 0.001 0.000 0.276 196 c C 2.628 176.700 174.090 -0.029 0.000 1.236 196 c CA 0.575 56.879 56.329 -0.042 0.000 1.735 196 c CB -1.497 40.987 42.510 -0.043 0.000 2.031 196 c HN 0.531 nan 8.230 nan 0.000 0.474 197 L N 0.111 121.321 121.223 -0.023 0.000 2.093 197 L HA -0.090 4.250 4.340 0.001 0.000 0.208 197 L C 2.490 179.352 176.870 -0.013 0.000 1.085 197 L CA 0.929 55.761 54.840 -0.012 0.000 0.755 197 L CB -0.868 41.192 42.059 0.001 0.000 0.904 197 L HN 0.351 nan 8.230 nan 0.000 0.435 198 L N 0.598 121.813 121.223 -0.013 0.000 2.131 198 L HA -0.055 4.286 4.340 0.001 0.000 0.210 198 L C 1.528 178.386 176.870 -0.020 0.000 1.092 198 L CA 1.948 56.781 54.840 -0.012 0.000 0.759 198 L CB -0.661 41.392 42.059 -0.010 0.000 0.903 198 L HN 0.419 nan 8.230 nan 0.000 0.435 199 G N -0.803 107.983 108.800 -0.023 0.000 2.175 199 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 199 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 199 G C 0.383 175.273 174.900 -0.016 0.000 0.982 199 G CA 0.272 45.358 45.100 -0.023 0.000 0.641 199 G HN 0.728 nan 8.290 nan 0.000 0.527 200 R N -1.401 119.087 120.500 -0.020 0.000 2.728 200 R HA 0.673 5.014 4.340 0.001 0.000 0.274 200 R C -0.385 175.898 176.300 -0.029 0.000 1.030 200 R CA -0.309 55.780 56.100 -0.017 0.000 0.876 200 R CB 0.127 30.420 30.300 -0.012 0.000 1.259 200 R HN 0.200 nan 8.270 nan 0.000 0.468 201 S N 0.577 116.260 115.700 -0.029 0.000 2.558 201 S HA 0.142 4.613 4.470 0.001 0.000 0.288 201 S C 1.044 175.621 174.600 -0.039 0.000 1.318 201 S CA -0.221 57.955 58.200 -0.040 0.000 1.056 201 S CB 0.356 63.534 63.200 -0.036 0.000 0.853 201 S HN 0.482 nan 8.310 nan 0.000 0.505 202 I N 1.343 121.881 120.570 -0.053 0.000 2.899 202 I HA 0.303 4.474 4.170 0.001 0.000 0.257 202 I C 1.144 177.233 176.117 -0.047 0.000 1.115 202 I CA 0.504 61.778 61.300 -0.044 0.000 1.451 202 I CB -0.356 37.613 38.000 -0.053 0.000 1.251 202 I HN 0.835 nan 8.210 nan 0.000 0.456 203 G N 2.095 110.856 108.800 -0.064 0.000 2.788 203 G HA2 -0.117 3.844 3.960 0.001 0.000 0.686 203 G HA3 -0.117 3.844 3.960 0.001 0.000 0.686 203 G C -1.150 173.714 174.900 -0.060 0.000 1.147 203 G CA -0.872 44.194 45.100 -0.056 0.000 0.755 203 G HN 0.145 nan 8.290 nan 0.000 0.634 204 L N 2.589 123.780 121.223 -0.054 0.000 2.313 204 L HA 0.745 5.086 4.340 0.001 0.000 0.282 204 L C 1.458 178.296 176.870 -0.053 0.000 1.092 204 L CA 1.136 55.944 54.840 -0.054 0.000 0.831 204 L CB 0.903 42.942 42.059 -0.034 0.000 1.159 204 L HN 1.510 nan 8.230 nan 0.000 0.442 205 A N 5.267 128.015 122.820 -0.119 0.000 1.855 205 A HA 0.184 4.505 4.320 0.001 0.000 0.213 205 A C -0.091 177.511 177.584 0.029 0.000 1.195 205 A CA 1.635 53.605 52.037 -0.112 0.000 0.610 205 A CB -0.348 18.479 19.000 -0.288 0.000 0.837 205 A HN 0.903 nan 8.150 nan 0.000 0.444 206 Y N -3.656 116.662 120.300 0.030 0.000 2.687 206 Y HA 0.630 5.181 4.550 0.002 0.000 0.338 206 Y C -1.095 174.835 175.900 0.049 0.000 1.189 206 Y CA -2.029 56.092 58.100 0.034 0.000 1.097 206 Y CB 0.050 38.529 38.460 0.032 0.000 1.342 206 Y HN 0.006 nan 8.280 nan 0.000 0.461 207 E N 1.273 121.628 120.200 0.258 0.000 2.383 207 E HA 0.519 4.870 4.350 0.001 0.000 0.264 207 E C 0.548 177.304 176.600 0.259 0.000 1.050 207 E CA 1.446 57.958 56.400 0.186 0.000 0.896 207 E CB 0.724 30.504 29.700 0.133 0.000 0.982 207 E HN 1.192 nan 8.360 nan 0.000 0.424 208 G N 1.637 110.566 108.800 0.215 0.000 2.610 208 G HA2 -0.209 3.752 3.960 0.001 0.000 0.304 208 G HA3 -0.209 3.752 3.960 0.001 0.000 0.304 208 G C -0.977 174.052 174.900 0.215 0.000 1.309 208 G CA -0.817 44.423 45.100 0.234 0.000 0.906 208 G HN 0.430 nan 8.290 nan 0.000 0.521 209 K N -0.755 119.732 120.400 0.144 0.000 2.237 209 K HA 0.475 4.795 4.320 0.001 0.000 0.270 209 K C 0.570 177.257 176.600 0.144 0.000 1.015 209 K CA -0.332 55.983 56.287 0.047 0.000 0.949 209 K CB 0.876 33.320 32.500 -0.093 0.000 0.976 209 K HN 0.624 nan 8.250 nan 0.000 0.472 210 c N 3.279 121.911 118.600 0.054 0.000 2.642 210 c HA 0.142 4.713 4.570 0.001 0.000 0.420 210 c C 0.786 174.966 174.090 0.150 0.000 1.349 210 c CA -0.552 55.846 56.329 0.115 0.000 1.821 210 c CB -1.530 40.968 42.510 -0.020 0.000 2.637 210 c HN 0.701 nan 8.230 nan 0.000 0.605 211 I N 0.079 120.790 120.570 0.236 0.000 2.693 211 I HA 0.498 4.669 4.170 0.001 0.000 0.303 211 I C -0.142 176.044 176.117 0.116 0.000 1.025 211 I CA -0.817 60.555 61.300 0.119 0.000 1.086 211 I CB 1.119 39.161 38.000 0.071 0.000 1.268 211 I HN 0.440 nan 8.210 nan 0.000 0.440 212 K N 3.862 124.304 120.400 0.071 0.000 2.737 212 K HA 0.442 4.763 4.320 0.001 0.000 0.251 212 K C 0.157 176.814 176.600 0.095 0.000 1.280 212 K CA -0.301 56.031 56.287 0.074 0.000 1.219 212 K CB 0.093 32.619 32.500 0.043 0.000 1.587 212 K HN 0.731 nan 8.250 nan 0.000 0.279 213 A N 1.897 124.804 122.820 0.144 0.000 2.483 213 A HA -0.017 4.304 4.320 0.001 0.000 0.238 213 A C 0.997 178.711 177.584 0.217 0.000 1.070 213 A CA 0.074 52.211 52.037 0.166 0.000 0.770 213 A CB 0.250 19.404 19.000 0.256 0.000 1.008 213 A HN 0.720 nan 8.150 nan 0.000 0.497 214 K N 0.254 120.684 120.400 0.049 0.000 2.355 214 K HA 0.263 4.584 4.320 0.001 0.000 0.198 214 K C 0.287 176.621 176.600 -0.443 0.000 1.039 214 K CA 0.670 56.938 56.287 -0.030 0.000 1.075 214 K CB 0.158 32.630 32.500 -0.046 0.000 0.870 214 K HN 0.817 nan 8.250 nan 0.000 0.540 215 S N -1.362 113.939 115.700 -0.666 0.000 2.703 215 S HA 0.183 4.654 4.470 0.001 0.000 0.273 215 S C 0.568 174.758 174.600 -0.683 0.000 1.178 215 S CA -0.736 56.700 58.200 -1.274 0.000 0.838 215 S CB 0.766 63.529 63.200 -0.729 0.000 1.178 215 S HN 0.093 nan 8.310 nan 0.000 0.494 216 c N 1.020 119.333 118.600 -0.479 0.000 2.432 216 c HA 0.107 4.678 4.570 0.001 0.000 0.282 216 c C 2.509 176.538 174.090 -0.101 0.000 1.388 216 c CA 1.152 57.426 56.329 -0.091 0.000 1.777 216 c CB -1.724 40.780 42.510 -0.010 0.000 1.882 216 c HN 0.963 nan 8.230 nan 0.000 0.520 217 E N 0.675 120.784 120.200 -0.152 0.000 2.209 217 E HA -0.183 4.168 4.350 0.001 0.000 0.196 217 E C 1.265 177.812 176.600 -0.088 0.000 0.993 217 E CA 1.049 57.385 56.400 -0.106 0.000 0.819 217 E CB -0.082 29.552 29.700 -0.110 0.000 0.745 217 E HN 0.612 nan 8.360 nan 0.000 0.477 218 D N -0.252 120.092 120.400 -0.094 0.000 2.347 218 D HA 0.032 4.673 4.640 0.001 0.000 0.213 218 D C 0.119 176.369 176.300 -0.083 0.000 0.985 218 D CA 0.599 54.558 54.000 -0.068 0.000 0.879 218 D CB 0.343 41.117 40.800 -0.042 0.000 0.919 218 D HN 0.172 nan 8.370 nan 0.000 0.526 219 I N 0.880 121.391 120.570 -0.099 0.000 2.362 219 I HA 0.243 4.414 4.170 0.001 0.000 0.289 219 I C 0.545 176.577 176.117 -0.142 0.000 0.994 219 I CA -0.491 60.699 61.300 -0.184 0.000 1.158 219 I CB 1.624 39.489 38.000 -0.225 0.000 1.315 219 I HN -0.246 nan 8.210 nan 0.000 0.451 220 Q N 5.851 125.563 119.800 -0.146 0.000 2.509 220 Q HA 0.375 4.716 4.340 0.001 0.000 0.230 220 Q C -0.383 175.570 176.000 -0.078 0.000 1.089 220 Q CA -0.586 55.166 55.803 -0.086 0.000 0.901 220 Q CB 0.613 29.316 28.738 -0.059 0.000 1.208 220 Q HN 0.848 nan 8.270 nan 0.000 0.529 221 c N 2.169 120.734 118.600 -0.057 0.000 2.705 221 c HA 0.794 5.364 4.570 0.001 0.000 0.382 221 c C 1.426 175.515 174.090 -0.001 0.000 1.322 221 c CA 0.572 56.887 56.329 -0.023 0.000 2.290 221 c CB 0.695 43.204 42.510 -0.001 0.000 2.650 221 c HN 1.029 nan 8.230 nan 0.000 0.695 222 T N -2.613 111.953 114.554 0.020 0.000 2.787 222 T HA 0.619 4.970 4.350 0.001 0.000 0.297 222 T C 0.316 175.033 174.700 0.027 0.000 1.221 222 T CA 0.341 62.454 62.100 0.022 0.000 1.006 222 T CB 1.131 70.017 68.868 0.030 0.000 1.328 222 T HN 2.189 nan 8.240 nan 0.000 0.509 223 G N -0.333 108.481 108.800 0.023 0.000 2.221 223 G HA2 0.242 4.203 3.960 0.001 0.000 0.265 223 G HA3 0.242 4.203 3.960 0.001 0.000 0.265 223 G C 1.299 176.210 174.900 0.019 0.000 1.041 223 G CA 0.789 45.902 45.100 0.022 0.000 0.807 223 G HN 2.560 nan 8.290 nan 0.000 0.502 224 G N -1.407 107.402 108.800 0.016 0.000 2.198 224 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 224 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 224 G C 0.350 175.260 174.900 0.016 0.000 1.025 224 G CA 1.262 46.370 45.100 0.014 0.000 0.769 224 G HN 0.985 nan 8.290 nan 0.000 0.507 225 K N -0.433 119.979 120.400 0.021 0.000 2.095 225 K HA 0.600 4.920 4.320 0.001 0.000 0.252 225 K C 0.145 176.759 176.600 0.023 0.000 0.977 225 K CA -0.704 55.598 56.287 0.025 0.000 0.900 225 K CB 1.654 34.176 32.500 0.037 0.000 1.060 225 K HN 0.164 nan 8.250 nan 0.000 0.449 226 K N 0.899 121.315 120.400 0.027 0.000 2.259 226 K HA 0.227 4.548 4.320 0.001 0.000 0.252 226 K C -1.036 175.588 176.600 0.041 0.000 0.936 226 K CA -0.694 55.609 56.287 0.028 0.000 0.810 226 K CB 1.674 34.191 32.500 0.027 0.000 1.143 226 K HN 0.676 nan 8.250 nan 0.000 0.427 227 c N 5.868 124.494 118.600 0.043 0.000 2.576 227 c HA 0.414 4.985 4.570 0.001 0.000 0.401 227 c C -0.403 173.746 174.090 0.098 0.000 1.314 227 c CA -0.529 55.842 56.329 0.070 0.000 1.855 227 c CB -1.281 41.268 42.510 0.064 0.000 2.537 227 c HN 0.661 nan 8.230 nan 0.000 0.578 228 L N 6.966 128.254 121.223 0.108 0.000 2.333 228 L HA 0.472 4.813 4.340 0.001 0.000 0.280 228 L C -0.196 176.762 176.870 0.148 0.000 1.004 228 L CA -0.437 54.474 54.840 0.119 0.000 0.820 228 L CB 1.177 43.278 42.059 0.069 0.000 1.247 228 L HN 0.734 nan 8.230 nan 0.000 0.416 229 W N 4.362 125.631 121.300 -0.053 0.000 2.361 229 W HA 0.168 4.829 4.660 0.001 0.000 0.309 229 W C -0.578 175.841 176.519 -0.167 0.000 1.122 229 W CA -0.178 57.058 57.345 -0.182 0.000 1.208 229 W CB 1.673 30.906 29.460 -0.378 0.000 1.246 229 W HN 0.487 nan 8.180 nan 0.000 0.490 230 D N 5.359 125.336 120.400 -0.705 0.000 2.411 230 D HA 0.087 4.728 4.640 0.001 0.000 0.225 230 D C 0.609 176.626 176.300 -0.472 0.000 1.156 230 D CA -0.326 53.428 54.000 -0.411 0.000 0.874 230 D CB 0.098 40.689 40.800 -0.349 0.000 1.034 230 D HN 0.249 nan 8.370 nan 0.000 0.502 231 F N 2.199 122.122 119.950 -0.045 0.000 2.502 231 F HA 0.011 4.539 4.527 0.000 0.000 0.298 231 F C 2.207 178.025 175.800 0.029 0.000 1.111 231 F CA 0.610 58.669 58.000 0.099 0.000 1.445 231 F CB 0.153 39.263 39.000 0.182 0.000 1.081 231 F HN 0.270 nan 8.300 nan 0.000 0.558 232 K N -0.189 120.284 120.400 0.123 0.000 2.167 232 K HA -0.038 4.283 4.320 0.001 0.000 0.203 232 K C 1.768 178.375 176.600 0.011 0.000 1.052 232 K CA 1.534 57.863 56.287 0.069 0.000 0.956 232 K CB -0.037 32.490 32.500 0.043 0.000 0.735 232 K HN 0.318 nan 8.250 nan 0.000 0.451 233 V N -4.025 115.848 119.914 -0.069 0.000 3.556 233 V HA 0.400 4.521 4.120 0.001 0.000 0.287 233 V C 0.802 176.817 176.094 -0.132 0.000 1.422 233 V CA 0.292 62.537 62.300 -0.092 0.000 1.038 233 V CB 0.279 32.033 31.823 -0.114 0.000 0.850 233 V HN 0.309 nan 8.190 nan 0.000 0.437 234 G N 1.165 109.841 108.800 -0.206 0.000 2.198 234 G HA2 -0.238 3.723 3.960 0.001 0.000 0.257 234 G HA3 -0.238 3.723 3.960 0.001 0.000 0.257 234 G C 0.088 174.698 174.900 -0.484 0.000 1.042 234 G CA 0.581 45.577 45.100 -0.172 0.000 0.791 234 G HN 0.724 nan 8.290 nan 0.000 0.502 235 R N -0.981 118.947 120.500 -0.954 0.000 2.771 235 R HA 0.660 5.001 4.340 0.001 0.000 0.274 235 R C 0.408 175.975 176.300 -1.222 0.000 0.987 235 R CA -0.320 55.231 56.100 -0.914 0.000 0.908 235 R CB 1.807 31.888 30.300 -0.365 0.000 1.213 235 R HN 0.339 nan 8.270 nan 0.000 0.468 236 G N 0.460 108.859 108.800 -0.668 0.000 2.509 236 G HA2 0.637 4.597 3.960 0.001 0.000 0.328 236 G HA3 0.637 4.597 3.960 0.001 0.000 0.328 236 G C -1.138 173.793 174.900 0.052 0.000 1.194 236 G CA -0.481 44.502 45.100 -0.196 0.000 0.967 236 G HN 0.447 nan 8.290 nan 0.000 0.488 237 R N -0.772 119.791 120.500 0.104 0.000 2.566 237 R HA 0.410 4.751 4.340 0.001 0.000 0.271 237 R C -1.682 174.701 176.300 0.137 0.000 1.071 237 R CA -0.586 55.597 56.100 0.139 0.000 0.915 237 R CB 1.463 31.782 30.300 0.031 0.000 1.228 237 R HN 0.557 nan 8.270 nan 0.000 0.449 238 c N 2.965 121.668 118.600 0.172 0.000 2.265 238 c HA 0.572 5.143 4.570 0.001 0.000 0.332 238 c C -0.139 173.997 174.090 0.076 0.000 1.248 238 c CA -0.280 56.115 56.329 0.109 0.000 1.727 238 c CB 0.291 42.873 42.510 0.119 0.000 2.348 238 c HN 0.684 nan 8.230 nan 0.000 0.519 239 S N 2.555 118.286 115.700 0.051 0.000 2.532 239 S HA 0.473 4.943 4.470 0.001 0.000 0.301 239 S C 0.926 175.542 174.600 0.026 0.000 1.083 239 S CA -0.749 57.471 58.200 0.033 0.000 1.025 239 S CB 1.373 64.587 63.200 0.023 0.000 1.056 239 S HN 0.632 nan 8.310 nan 0.000 0.494 240 L N 0.811 122.045 121.223 0.019 0.000 2.012 240 L HA -0.121 4.220 4.340 0.001 0.000 0.210 240 L C 1.009 177.886 176.870 0.012 0.000 1.073 240 L CA 0.755 55.604 54.840 0.015 0.000 0.748 240 L CB -0.442 41.623 42.059 0.011 0.000 0.891 240 L HN 0.924 nan 8.230 nan 0.000 0.431 241 c N 0.860 119.465 118.600 0.008 0.000 4.331 241 c HA -0.148 4.423 4.570 0.001 0.000 0.293 241 c C 1.465 175.558 174.090 0.005 0.000 1.436 241 c CA 0.645 56.977 56.329 0.006 0.000 1.993 241 c CB -2.333 40.183 42.510 0.010 0.000 1.266 241 c HN 0.775 nan 8.230 nan 0.000 0.795 242 D N -0.115 120.288 120.400 0.004 0.000 2.407 242 D HA 0.280 4.920 4.640 0.001 0.000 0.208 242 D C 0.508 176.809 176.300 0.003 0.000 1.083 242 D CA 1.094 55.097 54.000 0.004 0.000 0.844 242 D CB -0.015 40.788 40.800 0.005 0.000 0.967 242 D HN 0.749 nan 8.370 nan 0.000 0.506 243 E N 0.944 121.144 120.200 0.000 0.000 2.383 243 E HA 0.499 4.850 4.350 0.001 0.000 0.264 243 E C -0.091 176.509 176.600 -0.000 0.000 1.050 243 E CA -0.316 56.084 56.400 -0.001 0.000 0.896 243 E CB 0.552 30.250 29.700 -0.003 0.000 0.982 243 E HN 0.321 nan 8.360 nan 0.000 0.424 244 L N 0.546 121.770 121.223 0.001 0.000 2.331 244 L HA 0.519 4.860 4.340 0.001 0.000 0.275 244 L C -0.391 176.481 176.870 0.003 0.000 1.022 244 L CA -1.079 53.763 54.840 0.003 0.000 0.812 244 L CB 1.985 44.047 42.059 0.004 0.000 1.257 244 L HN 0.662 nan 8.230 nan 0.000 0.435 245 c N 1.244 119.847 118.600 0.004 0.000 2.370 245 c HA 0.586 5.157 4.570 0.001 0.000 0.354 245 c C -1.184 172.911 174.090 0.008 0.000 1.218 245 c CA -0.992 55.341 56.329 0.006 0.000 2.154 245 c CB 0.333 42.847 42.510 0.007 0.000 2.391 245 c HN 0.631 nan 8.230 nan 0.000 0.540 253 P HA 0.079 nan 4.420 nan 0.000 0.268 253 P C -0.173 177.155 177.300 0.046 0.000 1.208 253 P CA -0.286 62.841 63.100 0.045 0.000 0.777 253 P CB 0.942 32.663 31.700 0.034 0.000 0.875 254 V N -0.071 119.877 119.914 0.056 0.000 3.001 254 V HA 0.600 4.721 4.120 0.001 0.000 0.314 254 V C -0.981 175.116 176.094 0.004 0.000 1.099 254 V CA -0.977 61.340 62.300 0.028 0.000 0.989 254 V CB 1.908 33.752 31.823 0.036 0.000 1.040 254 V HN 0.711 nan 8.190 nan 0.000 0.434 255 c N 4.117 122.633 118.600 -0.140 0.000 2.264 255 c HA 0.903 5.473 4.570 0.001 0.000 0.324 255 c C 0.823 174.839 174.090 -0.125 0.000 1.267 255 c CA 0.355 56.556 56.329 -0.213 0.000 1.618 255 c CB -0.478 41.654 42.510 -0.631 0.000 2.278 255 c HN 1.507 nan 8.230 nan 0.000 0.499 256 A N 4.101 126.951 122.820 0.050 0.000 2.239 256 A HA 0.572 4.893 4.320 0.001 0.000 0.303 256 A C 1.200 178.811 177.584 0.045 0.000 1.114 256 A CA 0.302 52.387 52.037 0.080 0.000 0.871 256 A CB 0.344 19.472 19.000 0.214 0.000 1.201 256 A HN 1.479 nan 8.150 nan 0.000 0.506 257 S N -0.505 115.222 115.700 0.045 0.000 2.555 257 S HA -0.086 4.385 4.470 0.001 0.000 0.230 257 S C 0.577 175.212 174.600 0.058 0.000 0.978 257 S CA 1.052 59.278 58.200 0.044 0.000 0.934 257 S CB -0.382 62.843 63.200 0.042 0.000 0.766 257 S HN 0.771 nan 8.310 nan 0.000 0.533 258 D N 1.149 121.599 120.400 0.082 0.000 2.340 258 D HA 0.011 4.652 4.640 0.001 0.000 0.220 258 D C -0.000 176.328 176.300 0.047 0.000 1.039 258 D CA -0.224 53.819 54.000 0.071 0.000 0.866 258 D CB -0.989 39.874 40.800 0.106 0.000 0.913 258 D HN 0.236 nan 8.370 nan 0.000 0.523 259 N N -0.150 118.574 118.700 0.040 0.000 2.735 259 N HA -0.161 4.580 4.740 0.001 0.000 0.248 259 N C -0.447 175.055 175.510 -0.013 0.000 1.083 259 N CA 1.040 54.098 53.050 0.013 0.000 0.703 259 N CB -1.561 36.935 38.487 0.016 0.000 1.005 259 N HN 0.566 nan 8.380 nan 0.000 0.550 260 A N -0.478 122.333 122.820 -0.015 0.000 2.356 260 A HA 0.750 5.071 4.320 0.001 0.000 0.323 260 A C 0.302 177.754 177.584 -0.221 0.000 1.119 260 A CA -0.343 51.601 52.037 -0.154 0.000 0.790 260 A CB 1.224 20.073 19.000 -0.252 0.000 1.273 260 A HN 0.067 nan 8.150 nan 0.000 0.452 261 T N 1.517 115.880 114.554 -0.317 0.000 2.845 261 T HA 0.564 4.915 4.350 0.001 0.000 0.288 261 T C -1.035 173.393 174.700 -0.454 0.000 0.980 261 T CA 0.494 62.454 62.100 -0.233 0.000 1.071 261 T CB 0.108 68.897 68.868 -0.131 0.000 0.941 261 T HN 0.402 nan 8.240 nan 0.000 0.487 262 Y N -0.237 120.050 120.300 -0.022 0.000 2.598 262 Y HA 0.560 5.110 4.550 0.001 0.000 0.340 262 Y C 1.111 177.006 175.900 -0.008 0.000 1.038 262 Y CA -1.376 56.717 58.100 -0.012 0.000 1.100 262 Y CB 1.348 39.802 38.460 -0.011 0.000 1.281 262 Y HN 0.665 nan 8.280 nan 0.000 0.488 263 A N 0.577 123.489 122.820 0.152 0.000 2.167 263 A HA 0.256 4.577 4.320 0.001 0.000 0.214 263 A C 0.595 178.224 177.584 0.074 0.000 1.151 263 A CA 1.352 53.438 52.037 0.081 0.000 0.735 263 A CB -0.215 18.822 19.000 0.061 0.000 0.802 263 A HN 0.501 nan 8.150 nan 0.000 0.467 264 S N -2.261 113.495 115.700 0.095 0.000 2.597 264 S HA 0.211 4.682 4.470 0.001 0.000 0.274 264 S C 0.205 174.829 174.600 0.040 0.000 1.132 264 S CA 0.225 58.459 58.200 0.056 0.000 0.835 264 S CB 0.542 63.765 63.200 0.039 0.000 1.092 264 S HN 0.316 nan 8.310 nan 0.000 0.457 265 E N 0.786 120.995 120.200 0.014 0.000 2.153 265 E HA -0.141 4.210 4.350 0.001 0.000 0.194 265 E C 1.905 178.480 176.600 -0.041 0.000 0.988 265 E CA 1.716 58.106 56.400 -0.017 0.000 0.811 265 E CB -0.156 29.538 29.700 -0.011 0.000 0.746 265 E HN 0.632 nan 8.360 nan 0.000 0.466 266 c N -0.039 118.550 118.600 -0.020 0.000 2.440 266 c HA 0.102 4.673 4.570 0.001 0.000 0.278 266 c C 2.810 176.878 174.090 -0.035 0.000 1.295 266 c CA 1.119 57.434 56.329 -0.024 0.000 1.738 266 c CB -0.978 41.528 42.510 -0.006 0.000 1.987 266 c HN 0.607 nan 8.230 nan 0.000 0.492 267 A N -0.111 122.699 122.820 -0.016 0.000 2.014 267 A HA -0.106 4.215 4.320 0.001 0.000 0.218 267 A C 2.234 179.743 177.584 -0.125 0.000 1.163 267 A CA 1.680 53.714 52.037 -0.005 0.000 0.652 267 A CB -0.731 18.317 19.000 0.080 0.000 0.808 267 A HN 0.716 nan 8.150 nan 0.000 0.449 268 M N -0.311 119.133 119.600 -0.260 0.000 2.086 268 M HA -0.177 4.304 4.480 0.001 0.000 0.261 268 M C 1.889 177.949 176.300 -0.399 0.000 1.067 268 M CA 2.001 56.898 55.300 -0.672 0.000 1.116 268 M CB -0.267 32.029 32.600 -0.507 0.000 1.348 268 M HN 0.335 nan 8.290 nan 0.000 0.407 269 K N 0.440 120.718 120.400 -0.204 0.000 2.103 269 K HA -0.176 4.145 4.320 0.001 0.000 0.207 269 K C 2.189 178.734 176.600 -0.091 0.000 1.048 269 K CA 1.934 58.148 56.287 -0.121 0.000 0.930 269 K CB -0.411 32.046 32.500 -0.071 0.000 0.716 269 K HN 0.597 nan 8.250 nan 0.000 0.444 270 E N 1.046 121.197 120.200 -0.082 0.000 2.072 270 E HA -0.099 4.252 4.350 0.001 0.000 0.191 270 E C 1.958 178.536 176.600 -0.036 0.000 0.985 270 E CA 1.315 57.691 56.400 -0.040 0.000 0.801 270 E CB -0.670 29.021 29.700 -0.016 0.000 0.750 270 E HN 0.442 nan 8.360 nan 0.000 0.452 271 A N 0.774 123.547 122.820 -0.077 0.000 1.930 271 A HA 0.322 4.643 4.320 0.001 0.000 0.217 271 A C 2.815 180.381 177.584 -0.031 0.000 1.175 271 A CA 2.141 54.157 52.037 -0.034 0.000 0.627 271 A CB -0.638 18.348 19.000 -0.023 0.000 0.815 271 A HN 0.932 nan 8.150 nan 0.000 0.443 272 A N -0.747 122.022 122.820 -0.085 0.000 1.865 272 A HA -0.213 4.108 4.320 0.001 0.000 0.217 272 A C 2.329 179.920 177.584 0.012 0.000 1.191 272 A CA 1.764 53.785 52.037 -0.027 0.000 0.623 272 A CB -1.384 17.587 19.000 -0.049 0.000 0.826 272 A HN 0.583 nan 8.150 nan 0.000 0.444 273 c N -0.909 117.690 118.600 -0.003 0.000 2.413 273 c HA -0.068 4.503 4.570 0.001 0.000 0.276 273 c C 3.312 177.416 174.090 0.025 0.000 1.248 273 c CA 1.411 57.748 56.329 0.013 0.000 1.742 273 c CB -1.269 41.243 42.510 0.003 0.000 2.017 273 c HN 0.625 nan 8.230 nan 0.000 0.481 274 S N 1.043 116.757 115.700 0.023 0.000 2.382 274 S HA -0.140 4.331 4.470 0.001 0.000 0.228 274 S C 2.026 176.651 174.600 0.043 0.000 1.027 274 S CA 1.839 60.058 58.200 0.031 0.000 0.991 274 S CB -0.272 62.948 63.200 0.033 0.000 0.823 274 S HN 0.869 nan 8.310 nan 0.000 0.469 275 S N -0.241 115.492 115.700 0.055 0.000 2.524 275 S HA 0.381 4.852 4.470 0.001 0.000 0.216 275 S C 1.454 176.111 174.600 0.095 0.000 0.987 275 S CA 0.616 58.860 58.200 0.073 0.000 0.909 275 S CB 0.172 63.424 63.200 0.086 0.000 0.781 275 S HN 0.731 nan 8.310 nan 0.000 0.521 276 G N 0.576 109.431 108.800 0.092 0.000 2.143 276 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 276 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 276 G C -0.083 174.927 174.900 0.183 0.000 0.991 276 G CA 0.166 45.335 45.100 0.115 0.000 0.689 276 G HN 0.755 nan 8.290 nan 0.000 0.522 277 V N 1.099 121.125 119.914 0.187 0.000 2.409 277 V HA 0.597 4.718 4.120 0.001 0.000 0.291 277 V C 0.563 176.758 176.094 0.168 0.000 1.020 277 V CA -0.949 61.511 62.300 0.267 0.000 0.848 277 V CB 1.629 33.627 31.823 0.290 0.000 0.990 277 V HN 0.465 nan 8.190 nan 0.000 0.430 278 L N 6.940 128.253 121.223 0.150 0.000 2.513 278 L HA 0.327 4.668 4.340 0.001 0.000 0.272 278 L C -0.575 176.334 176.870 0.064 0.000 1.187 278 L CA 1.008 55.888 54.840 0.067 0.000 0.895 278 L CB 0.036 42.102 42.059 0.012 0.000 1.147 278 L HN 0.522 nan 8.230 nan 0.000 0.483 279 L N 5.107 126.338 121.223 0.013 0.000 2.381 279 L HA 0.619 4.960 4.340 0.001 0.000 0.268 279 L C -0.488 176.366 176.870 -0.027 0.000 0.997 279 L CA -0.784 54.052 54.840 -0.007 0.000 0.818 279 L CB 1.937 43.953 42.059 -0.070 0.000 1.310 279 L HN 0.551 nan 8.230 nan 0.000 0.416 280 E N 1.709 121.902 120.200 -0.012 0.000 2.312 280 E HA 0.392 4.743 4.350 0.001 0.000 0.267 280 E C -1.005 175.587 176.600 -0.014 0.000 0.894 280 E CA -0.838 55.553 56.400 -0.015 0.000 0.773 280 E CB 3.095 32.793 29.700 -0.003 0.000 1.241 280 E HN 0.144 nan 8.360 nan 0.000 0.432 281 V N 2.806 122.711 119.914 -0.016 0.000 2.521 281 V HA 0.003 4.123 4.120 0.001 0.000 0.286 281 V C 1.642 177.730 176.094 -0.009 0.000 1.034 281 V CA 0.524 62.815 62.300 -0.016 0.000 1.045 281 V CB 0.910 32.729 31.823 -0.008 0.000 0.974 281 V HN 0.643 nan 8.190 nan 0.000 0.480 282 K N 3.406 123.782 120.400 -0.039 0.000 2.078 282 K HA 0.083 4.404 4.320 0.001 0.000 0.203 282 K C 0.445 177.078 176.600 0.055 0.000 1.043 282 K CA 0.915 57.196 56.287 -0.011 0.000 0.960 282 K CB 0.264 32.737 32.500 -0.045 0.000 0.761 282 K HN 1.034 nan 8.250 nan 0.000 0.448 283 H N -3.057 116.032 119.070 0.033 0.000 2.948 283 H HA 0.407 4.964 4.556 0.002 0.000 0.315 283 H C -1.285 174.061 175.328 0.031 0.000 1.360 283 H CA -1.063 55.001 56.048 0.027 0.000 1.125 283 H CB 0.959 30.734 29.762 0.022 0.000 1.844 283 H HN -0.155 nan 8.280 nan 0.000 0.529 284 S N 0.249 116.088 115.700 0.232 0.000 2.580 284 S HA 0.544 5.015 4.470 0.001 0.000 0.274 284 S C 0.712 175.448 174.600 0.227 0.000 1.329 284 S CA 0.177 58.468 58.200 0.152 0.000 1.036 284 S CB 0.597 63.862 63.200 0.108 0.000 0.919 284 S HN 1.348 nan 8.310 nan 0.000 0.515 285 G N 1.356 110.226 108.800 0.116 0.000 2.796 285 G HA2 -0.152 3.809 3.960 0.001 0.000 0.571 285 G HA3 -0.152 3.809 3.960 0.001 0.000 0.571 285 G C -0.136 174.826 174.900 0.104 0.000 1.370 285 G CA -0.370 44.796 45.100 0.110 0.000 0.856 285 G HN 0.997 nan 8.290 nan 0.000 0.538 286 S N -0.952 114.800 115.700 0.086 0.000 2.549 286 S HA 0.275 4.746 4.470 0.001 0.000 0.286 286 S C 1.870 176.535 174.600 0.110 0.000 1.314 286 S CA 0.319 58.553 58.200 0.057 0.000 1.062 286 S CB -0.032 63.187 63.200 0.032 0.000 0.865 286 S HN 1.184 nan 8.310 nan 0.000 0.498 287 c N 4.387 123.016 118.600 0.048 0.000 2.473 287 c HA 0.078 4.649 4.570 0.001 0.000 0.279 287 c C 1.339 175.471 174.090 0.070 0.000 1.250 287 c CA 0.423 56.800 56.329 0.080 0.000 1.713 287 c CB -1.810 40.706 42.510 0.010 0.000 2.066 287 c HN 1.047 nan 8.230 nan 0.000 0.474 288 N N 0.000 118.715 118.700 0.025 0.000 1.763 288 N HA 0.000 4.741 4.740 0.001 0.000 0.220 288 N CA 0.000 53.059 53.050 0.015 0.000 0.885 288 N CB 0.000 38.500 38.487 0.021 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667