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 2cj6_1_A DATA FIRST_RESID 5 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.526 175.510 0.027 0.000 1.280 5 N CA 0.000 53.064 53.050 0.024 0.000 0.885 5 N CB 0.000 38.504 38.487 0.028 0.000 1.341 6 L N 0.656 121.891 121.223 0.020 0.000 2.017 6 L HA 0.080 4.419 4.340 -0.000 0.000 0.208 6 L C 1.916 178.800 176.870 0.023 0.000 1.073 6 L CA 1.623 56.474 54.840 0.019 0.000 0.745 6 L CB -0.492 41.574 42.059 0.013 0.000 0.894 6 L HN 0.155 nan 8.230 nan 0.000 0.432 7 V N -0.209 119.714 119.914 0.016 0.000 2.255 7 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 7 V C 2.518 178.629 176.094 0.030 0.000 1.051 7 V CA 2.112 64.416 62.300 0.007 0.000 1.018 7 V CB -0.628 31.188 31.823 -0.011 0.000 0.641 7 V HN 0.497 nan 8.190 nan 0.000 0.445 8 E N -0.246 119.990 120.200 0.060 0.000 2.048 8 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 8 E C 2.302 178.995 176.600 0.155 0.000 1.021 8 E CA 2.195 58.682 56.400 0.146 0.000 0.825 8 E CB -0.374 29.402 29.700 0.126 0.000 0.756 8 E HN 0.593 nan 8.360 nan 0.000 0.454 9 T N 0.205 114.811 114.554 0.086 0.000 2.708 9 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 9 T C 2.007 176.748 174.700 0.069 0.000 1.037 9 T CA 1.733 63.873 62.100 0.065 0.000 1.146 9 T CB -0.453 68.438 68.868 0.038 0.000 0.865 9 T HN 0.198 nan 8.240 nan 0.000 0.435 10 T N 1.262 115.850 114.554 0.056 0.000 2.652 10 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 10 T C 2.266 177.004 174.700 0.063 0.000 1.039 10 T CA 1.415 63.541 62.100 0.044 0.000 1.153 10 T CB -0.750 68.132 68.868 0.023 0.000 0.863 10 T HN 0.441 nan 8.240 nan 0.000 0.428 11 c N 1.113 119.762 118.600 0.081 0.000 2.419 11 c HA 0.033 4.603 4.570 -0.000 0.000 0.281 11 c C 2.666 176.934 174.090 0.296 0.000 1.336 11 c CA 0.267 56.658 56.329 0.104 0.000 1.770 11 c CB -0.869 41.595 42.510 -0.077 0.000 1.929 11 c HN 0.556 nan 8.230 nan 0.000 0.509 12 K N 0.832 121.410 120.400 0.297 0.000 2.148 12 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 12 K C 1.223 177.875 176.600 0.087 0.000 1.050 12 K CA 0.972 57.361 56.287 0.170 0.000 0.942 12 K CB -0.169 32.363 32.500 0.053 0.000 0.724 12 K HN 0.307 nan 8.250 nan 0.000 0.446 13 N N 1.229 119.972 118.700 0.073 0.000 2.466 13 N HA -0.029 4.710 4.740 -0.000 0.000 0.251 13 N C -1.306 174.227 175.510 0.039 0.000 1.164 13 N CA 0.014 53.089 53.050 0.042 0.000 0.888 13 N CB 0.082 38.586 38.487 0.029 0.000 1.177 13 N HN 0.124 nan 8.380 nan 0.000 0.498 14 T N -3.669 110.918 114.554 0.054 0.000 2.916 14 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 14 T C -2.173 172.548 174.700 0.035 0.000 1.055 14 T CA -1.611 60.510 62.100 0.035 0.000 1.009 14 T CB 1.798 70.683 68.868 0.029 0.000 1.118 14 T HN -0.163 nan 8.240 nan 0.000 0.497 15 P HA 0.215 nan 4.420 nan 0.000 0.242 15 P C -0.161 177.147 177.300 0.014 0.000 1.197 15 P CA 0.360 63.465 63.100 0.007 0.000 0.765 15 P CB -0.072 31.619 31.700 -0.016 0.000 0.936 16 N N -0.627 118.089 118.700 0.027 0.000 2.839 16 N HA -0.003 4.736 4.740 -0.000 0.000 0.230 16 N C 0.111 175.658 175.510 0.063 0.000 1.388 16 N CA -0.563 52.509 53.050 0.037 0.000 0.747 16 N CB -0.161 38.322 38.487 -0.007 0.000 1.411 16 N HN -0.199 nan 8.380 nan 0.000 0.556 17 Y N 2.300 122.592 120.300 -0.013 0.000 2.114 17 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 17 Y C 2.003 177.898 175.900 -0.008 0.000 1.165 17 Y CA 2.250 60.344 58.100 -0.010 0.000 1.148 17 Y CB 0.225 38.681 38.460 -0.007 0.000 0.972 17 Y HN 0.518 nan 8.280 nan 0.000 0.504 18 Q N 0.128 119.906 119.800 -0.038 0.000 2.079 18 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 18 Q C 2.188 178.103 176.000 -0.142 0.000 0.974 18 Q CA 1.684 57.410 55.803 -0.128 0.000 0.840 18 Q CB -0.721 28.044 28.738 0.044 0.000 0.898 18 Q HN 0.578 nan 8.270 nan 0.000 0.430 19 L N -0.148 121.029 121.223 -0.076 0.000 2.012 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 19 L C 2.381 179.192 176.870 -0.097 0.000 1.073 19 L CA 2.093 56.892 54.840 -0.069 0.000 0.748 19 L CB -1.232 40.802 42.059 -0.041 0.000 0.891 19 L HN 0.507 nan 8.230 nan 0.000 0.431 20 c N -0.970 117.559 118.600 -0.118 0.000 2.413 20 c HA -0.184 4.386 4.570 -0.000 0.000 0.276 20 c C 2.768 176.759 174.090 -0.164 0.000 1.236 20 c CA 1.273 57.529 56.329 -0.121 0.000 1.735 20 c CB -1.135 41.309 42.510 -0.111 0.000 2.031 20 c HN 0.657 nan 8.230 nan 0.000 0.474 21 L N 1.314 122.367 121.223 -0.283 0.000 2.005 21 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 21 L C 2.655 179.421 176.870 -0.172 0.000 1.072 21 L CA 2.346 57.007 54.840 -0.299 0.000 0.744 21 L CB -0.919 40.811 42.059 -0.549 0.000 0.895 21 L HN 0.375 nan 8.230 nan 0.000 0.433 22 K N -1.455 118.855 120.400 -0.150 0.000 2.074 22 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 22 K C 1.810 178.369 176.600 -0.068 0.000 1.048 22 K CA 2.128 58.362 56.287 -0.089 0.000 0.926 22 K CB -0.165 32.294 32.500 -0.069 0.000 0.713 22 K HN 0.423 nan 8.250 nan 0.000 0.444 23 T N 1.537 116.049 114.554 -0.071 0.000 2.732 23 T HA -0.053 4.296 4.350 -0.000 0.000 0.261 23 T C 1.812 176.484 174.700 -0.045 0.000 1.040 23 T CA 1.159 63.229 62.100 -0.049 0.000 1.145 23 T CB -0.131 68.711 68.868 -0.044 0.000 0.866 23 T HN 0.138 nan 8.240 nan 0.000 0.427 24 L N 0.546 121.735 121.223 -0.056 0.000 2.046 24 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 24 L C 2.426 179.273 176.870 -0.039 0.000 1.077 24 L CA 1.210 56.023 54.840 -0.044 0.000 0.747 24 L CB -0.621 41.408 42.059 -0.050 0.000 0.896 24 L HN 0.250 nan 8.230 nan 0.000 0.432 25 L N -1.215 119.980 121.223 -0.047 0.000 2.313 25 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 25 L C 2.589 179.442 176.870 -0.028 0.000 1.119 25 L CA 0.300 55.118 54.840 -0.037 0.000 0.809 25 L CB -0.302 41.732 42.059 -0.042 0.000 0.933 25 L HN 0.159 nan 8.230 nan 0.000 0.449 26 S N -1.029 114.653 115.700 -0.029 0.000 2.399 26 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 26 S C 0.853 175.442 174.600 -0.017 0.000 1.022 26 S CA 0.854 59.041 58.200 -0.022 0.000 0.983 26 S CB -0.234 62.953 63.200 -0.022 0.000 0.803 26 S HN 0.404 nan 8.310 nan 0.000 0.480 27 D N 0.273 120.662 120.400 -0.018 0.000 2.210 27 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 27 D C 0.480 176.772 176.300 -0.012 0.000 1.062 27 D CA -0.129 53.862 54.000 -0.014 0.000 0.891 27 D CB 1.192 41.984 40.800 -0.014 0.000 1.186 27 D HN -0.048 nan 8.370 nan 0.000 0.432 28 K N 1.882 122.276 120.400 -0.010 0.000 2.097 28 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 28 K C 1.926 178.521 176.600 -0.007 0.000 1.050 28 K CA 0.839 57.122 56.287 -0.008 0.000 0.938 28 K CB 0.203 32.699 32.500 -0.006 0.000 0.718 28 K HN 0.303 nan 8.250 nan 0.000 0.442 29 R N 0.676 121.172 120.500 -0.007 0.000 2.303 29 R HA -0.104 4.236 4.340 -0.000 0.000 0.225 29 R C 2.210 178.506 176.300 -0.006 0.000 1.114 29 R CA 1.395 57.492 56.100 -0.006 0.000 1.007 29 R CB -0.359 29.938 30.300 -0.005 0.000 0.861 29 R HN 0.291 nan 8.270 nan 0.000 0.471 30 S N 0.421 116.116 115.700 -0.008 0.000 2.387 30 S HA -0.053 4.417 4.470 -0.000 0.000 0.226 30 S C 2.248 176.844 174.600 -0.006 0.000 1.026 30 S CA 0.712 58.906 58.200 -0.010 0.000 0.972 30 S CB -0.100 63.090 63.200 -0.015 0.000 0.814 30 S HN 0.345 nan 8.310 nan 0.000 0.477 31 A N 2.072 124.889 122.820 -0.006 0.000 1.902 31 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 31 A C 1.899 179.482 177.584 -0.001 0.000 1.181 31 A CA 1.687 53.722 52.037 -0.003 0.000 0.623 31 A CB -1.295 17.703 19.000 -0.003 0.000 0.818 31 A HN 0.758 nan 8.150 nan 0.000 0.443 32 T N -2.027 112.526 114.554 -0.002 0.000 3.262 32 T HA 0.563 4.913 4.350 -0.000 0.000 0.374 32 T C -0.154 174.546 174.700 -0.001 0.000 1.504 32 T CA 0.080 62.180 62.100 -0.000 0.000 1.158 32 T CB 0.328 69.196 68.868 -0.001 0.000 1.157 32 T HN 0.811 nan 8.240 nan 0.000 0.644 33 G N 2.977 111.776 108.800 -0.000 0.000 2.733 33 G HA2 0.521 4.481 3.960 -0.000 0.000 0.289 33 G HA3 0.521 4.481 3.960 -0.000 0.000 0.289 33 G C -0.880 174.021 174.900 0.002 0.000 1.473 33 G CA -0.919 44.181 45.100 -0.000 0.000 1.123 33 G HN 0.669 nan 8.290 nan 0.000 0.544 34 D N 1.734 122.135 120.400 0.003 0.000 2.411 34 D HA 0.215 4.855 4.640 -0.000 0.000 0.251 34 D C 1.645 177.948 176.300 0.005 0.000 1.201 34 D CA -0.908 53.094 54.000 0.004 0.000 0.996 34 D CB 0.984 41.787 40.800 0.005 0.000 1.101 34 D HN 0.203 nan 8.370 nan 0.000 0.504 35 I N -0.388 120.186 120.570 0.006 0.000 2.145 35 I HA -0.342 3.828 4.170 -0.000 0.000 0.244 35 I C 2.213 178.334 176.117 0.006 0.000 1.075 35 I CA 1.917 63.221 61.300 0.007 0.000 1.332 35 I CB -0.476 37.529 38.000 0.008 0.000 1.033 35 I HN 0.479 nan 8.210 nan 0.000 0.410 36 T N -0.446 114.113 114.554 0.007 0.000 2.788 36 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 36 T C 1.889 176.592 174.700 0.006 0.000 1.044 36 T CA 1.971 64.076 62.100 0.008 0.000 1.139 36 T CB -0.358 68.516 68.868 0.009 0.000 0.867 36 T HN 0.386 nan 8.240 nan 0.000 0.454 37 T N 2.384 116.940 114.554 0.004 0.000 2.746 37 T HA 0.056 4.406 4.350 -0.000 0.000 0.267 37 T C 1.956 176.656 174.700 -0.001 0.000 1.039 37 T CA 0.828 62.929 62.100 0.001 0.000 1.142 37 T CB -0.395 68.473 68.868 0.000 0.000 0.866 37 T HN 0.290 nan 8.240 nan 0.000 0.444 38 L N 0.816 122.038 121.223 -0.001 0.000 2.046 38 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 38 L C 3.115 179.983 176.870 -0.003 0.000 1.077 38 L CA 1.196 56.034 54.840 -0.004 0.000 0.747 38 L CB -0.889 41.167 42.059 -0.004 0.000 0.896 38 L HN 0.221 nan 8.230 nan 0.000 0.432 39 A N 0.670 123.490 122.820 0.001 0.000 1.892 39 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 39 A C 2.292 179.879 177.584 0.004 0.000 1.188 39 A CA 1.810 53.849 52.037 0.003 0.000 0.631 39 A CB -0.887 18.118 19.000 0.009 0.000 0.822 39 A HN 0.364 nan 8.150 nan 0.000 0.447 40 L N -0.601 120.624 121.223 0.004 0.000 2.083 40 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 40 L C 2.446 179.316 176.870 0.001 0.000 1.083 40 L CA 1.246 56.089 54.840 0.004 0.000 0.752 40 L CB -0.432 41.629 42.059 0.003 0.000 0.899 40 L HN 0.420 nan 8.230 nan 0.000 0.433 41 I N -1.336 119.232 120.570 -0.002 0.000 2.315 41 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 41 I C 2.507 178.620 176.117 -0.006 0.000 1.117 41 I CA 0.968 62.264 61.300 -0.006 0.000 1.404 41 I CB -0.170 37.824 38.000 -0.010 0.000 1.071 41 I HN 0.295 nan 8.210 nan 0.000 0.419 42 M N 0.726 120.322 119.600 -0.006 0.000 2.117 42 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 42 M C 2.161 178.462 176.300 0.002 0.000 1.065 42 M CA 1.788 57.085 55.300 -0.006 0.000 1.114 42 M CB -0.327 32.269 32.600 -0.008 0.000 1.361 42 M HN -0.017 nan 8.290 nan 0.000 0.408 43 V N 0.248 120.166 119.914 0.006 0.000 2.332 43 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 43 V C 1.902 178.004 176.094 0.013 0.000 1.055 43 V CA 2.098 64.405 62.300 0.012 0.000 1.038 43 V CB -1.034 30.797 31.823 0.013 0.000 0.651 43 V HN 0.387 nan 8.190 nan 0.000 0.450 44 D N 0.163 120.567 120.400 0.007 0.000 2.178 44 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 44 D C 2.186 178.491 176.300 0.007 0.000 0.980 44 D CA 1.482 55.486 54.000 0.006 0.000 0.842 44 D CB -0.260 40.541 40.800 0.002 0.000 0.948 44 D HN 0.441 nan 8.370 nan 0.000 0.472 45 A N 0.445 123.268 122.820 0.005 0.000 1.873 45 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 45 A C 2.320 179.915 177.584 0.017 0.000 1.186 45 A CA 0.844 52.884 52.037 0.005 0.000 0.616 45 A CB -0.672 18.327 19.000 -0.002 0.000 0.823 45 A HN 0.190 nan 8.150 nan 0.000 0.442 46 I N -0.280 120.305 120.570 0.024 0.000 2.163 46 I HA -0.299 3.870 4.170 -0.000 0.000 0.243 46 I C 2.523 178.674 176.117 0.056 0.000 1.085 46 I CA 1.940 63.267 61.300 0.045 0.000 1.347 46 I CB -0.268 37.759 38.000 0.045 0.000 1.044 46 I HN 0.351 nan 8.210 nan 0.000 0.408 47 K N 1.241 121.665 120.400 0.041 0.000 2.113 47 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 47 K C 2.173 178.787 176.600 0.024 0.000 1.047 47 K CA 1.652 57.961 56.287 0.036 0.000 0.928 47 K CB -0.123 32.390 32.500 0.022 0.000 0.716 47 K HN 0.350 nan 8.250 nan 0.000 0.446 48 A N 1.558 124.387 122.820 0.015 0.000 1.873 48 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 48 A C 1.965 179.547 177.584 -0.003 0.000 1.186 48 A CA 1.396 53.434 52.037 0.002 0.000 0.616 48 A CB -0.317 18.682 19.000 -0.001 0.000 0.823 48 A HN 0.172 nan 8.150 nan 0.000 0.442 49 K N -0.114 120.293 120.400 0.011 0.000 2.057 49 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 49 K C 2.257 178.847 176.600 -0.016 0.000 1.049 49 K CA 1.302 57.593 56.287 0.007 0.000 0.931 49 K CB -0.723 31.802 32.500 0.041 0.000 0.714 49 K HN 0.450 nan 8.250 nan 0.000 0.440 50 A N 2.055 124.901 122.820 0.044 0.000 1.933 50 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 50 A C 1.998 179.551 177.584 -0.051 0.000 1.175 50 A CA 1.413 53.493 52.037 0.072 0.000 0.628 50 A CB -0.423 18.720 19.000 0.238 0.000 0.814 50 A HN 0.311 nan 8.150 nan 0.000 0.444 51 N N -0.362 118.320 118.700 -0.031 0.000 2.120 51 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 51 N C 1.871 177.315 175.510 -0.110 0.000 1.024 51 N CA 1.405 54.422 53.050 -0.056 0.000 0.852 51 N CB -0.244 38.225 38.487 -0.031 0.000 1.003 51 N HN 0.491 nan 8.380 nan 0.000 0.424 52 Q N 0.847 120.579 119.800 -0.115 0.000 2.061 52 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 52 Q C 2.127 177.980 176.000 -0.245 0.000 0.984 52 Q CA 1.188 56.907 55.803 -0.140 0.000 0.846 52 Q CB -0.468 28.212 28.738 -0.097 0.000 0.902 52 Q HN 0.359 nan 8.270 nan 0.000 0.421 53 A N 1.203 123.803 122.820 -0.366 0.000 1.902 53 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 53 A C 2.374 179.577 177.584 -0.635 0.000 1.181 53 A CA 2.024 53.666 52.037 -0.658 0.000 0.623 53 A CB -0.750 17.561 19.000 -1.148 0.000 0.818 53 A HN 0.387 nan 8.150 nan 0.000 0.443 54 A N -0.622 121.938 122.820 -0.432 0.000 1.908 54 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 54 A C 2.248 179.722 177.584 -0.184 0.000 1.181 54 A CA 2.009 53.909 52.037 -0.228 0.000 0.627 54 A CB -0.894 18.047 19.000 -0.099 0.000 0.818 54 A HN 0.419 nan 8.150 nan 0.000 0.445 55 V N -0.695 119.112 119.914 -0.178 0.000 2.323 55 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 55 V C 2.716 178.719 176.094 -0.151 0.000 1.041 55 V CA 2.340 64.563 62.300 -0.128 0.000 1.025 55 V CB -1.327 30.434 31.823 -0.104 0.000 0.656 55 V HN 0.583 nan 8.190 nan 0.000 0.451 56 T N 0.758 115.174 114.554 -0.231 0.000 2.665 56 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 56 T C 1.830 176.344 174.700 -0.310 0.000 1.035 56 T CA 2.117 64.060 62.100 -0.261 0.000 1.151 56 T CB -0.381 68.285 68.868 -0.336 0.000 0.862 56 T HN 0.338 nan 8.240 nan 0.000 0.438 57 I N 0.993 121.270 120.570 -0.488 0.000 2.118 57 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 57 I C 2.792 178.881 176.117 -0.047 0.000 1.070 57 I CA 1.363 62.484 61.300 -0.298 0.000 1.327 57 I CB -0.554 37.294 38.000 -0.254 0.000 1.034 57 I HN 0.231 nan 8.210 nan 0.000 0.405 58 S N 0.538 116.230 115.700 -0.014 0.000 2.359 58 S HA -0.296 4.174 4.470 -0.000 0.000 0.224 58 S C 2.157 176.902 174.600 0.242 0.000 1.035 58 S CA 2.038 60.317 58.200 0.132 0.000 1.018 58 S CB -0.259 62.987 63.200 0.076 0.000 0.876 58 S HN 0.349 nan 8.310 nan 0.000 0.448 59 K N 0.346 120.800 120.400 0.089 0.000 2.020 59 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 59 K C 2.186 178.873 176.600 0.145 0.000 1.050 59 K CA 1.915 58.257 56.287 0.093 0.000 0.929 59 K CB -0.433 32.080 32.500 0.022 0.000 0.714 59 K HN 0.415 nan 8.250 nan 0.000 0.443 60 L N 0.406 121.699 121.223 0.117 0.000 2.042 60 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 60 L C 2.634 179.604 176.870 0.167 0.000 1.076 60 L CA 1.504 56.443 54.840 0.165 0.000 0.749 60 L CB -0.316 41.858 42.059 0.191 0.000 0.893 60 L HN 0.219 nan 8.230 nan 0.000 0.432 61 R N -1.230 119.345 120.500 0.126 0.000 2.189 61 R HA -0.121 4.219 4.340 -0.000 0.000 0.223 61 R C 1.555 177.791 176.300 -0.107 0.000 1.092 61 R CA 0.863 56.977 56.100 0.022 0.000 0.989 61 R CB -0.208 30.071 30.300 -0.036 0.000 0.876 61 R HN 0.458 nan 8.270 nan 0.000 0.457 62 H N -1.581 117.523 119.070 0.056 0.000 2.539 62 H HA 0.209 4.765 4.556 -0.000 0.000 0.269 62 H C 0.446 175.801 175.328 0.044 0.000 0.980 62 H CA 0.197 56.270 56.048 0.042 0.000 1.152 62 H CB 0.820 30.598 29.762 0.026 0.000 1.407 62 H HN -0.065 nan 8.280 nan 0.000 0.564 63 S N 0.751 116.531 115.700 0.134 0.000 2.588 63 S HA 0.036 4.506 4.470 -0.000 0.000 0.245 63 S C 0.145 174.792 174.600 0.078 0.000 1.021 63 S CA -0.359 57.904 58.200 0.106 0.000 1.006 63 S CB -0.424 62.843 63.200 0.112 0.000 0.830 63 S HN 0.579 nan 8.310 nan 0.000 0.468 64 N N 2.558 121.294 118.700 0.061 0.000 2.696 64 N HA -0.105 4.635 4.740 -0.000 0.000 0.256 64 N C -2.474 173.062 175.510 0.042 0.000 1.031 64 N CA 0.305 53.378 53.050 0.039 0.000 0.730 64 N CB -0.652 37.850 38.487 0.026 0.000 0.894 64 N HN 0.261 nan 8.380 nan 0.000 0.544 65 P HA 0.299 nan 4.420 nan 0.000 0.274 65 P C -2.510 174.805 177.300 0.026 0.000 1.246 65 P CA -0.927 62.237 63.100 0.108 0.000 0.795 65 P CB 0.044 31.904 31.700 0.268 0.000 1.006 66 P HA 0.027 nan 4.420 nan 0.000 0.269 66 P C 0.724 178.015 177.300 -0.015 0.000 1.209 66 P CA -0.056 62.969 63.100 -0.124 0.000 0.776 66 P CB 0.424 31.926 31.700 -0.329 0.000 0.876 67 A N 3.497 126.310 122.820 -0.011 0.000 1.958 67 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 67 A C 2.207 179.825 177.584 0.057 0.000 1.178 67 A CA 2.338 54.388 52.037 0.021 0.000 0.642 67 A CB -1.522 17.478 19.000 0.000 0.000 0.816 67 A HN 0.626 nan 8.150 nan 0.000 0.453 68 A N -2.646 120.203 122.820 0.049 0.000 2.121 68 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 68 A C 1.635 179.397 177.584 0.298 0.000 1.154 68 A CA 1.156 53.261 52.037 0.113 0.000 0.679 68 A CB -0.557 18.488 19.000 0.075 0.000 0.795 68 A HN 0.733 nan 8.150 nan 0.000 0.458 69 W N -0.010 121.313 121.300 0.039 0.000 3.211 69 W HA 0.268 4.928 4.660 -0.000 0.000 0.292 69 W C 1.703 178.238 176.519 0.027 0.000 1.268 69 W CA -0.370 57.023 57.345 0.080 0.000 1.702 69 W CB -0.107 29.479 29.460 0.211 0.000 1.092 69 W HN 0.310 nan 8.180 nan 0.000 0.643 70 K N -0.082 120.438 120.400 0.200 0.000 2.026 70 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 70 K C 2.326 178.927 176.600 0.001 0.000 1.048 70 K CA 1.650 57.992 56.287 0.092 0.000 0.929 70 K CB -0.760 31.770 32.500 0.050 0.000 0.713 70 K HN 0.125 nan 8.250 nan 0.000 0.439 71 G N 2.033 110.804 108.800 -0.049 0.000 2.587 71 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 71 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 71 G C -1.047 173.673 174.900 -0.299 0.000 1.240 71 G CA 0.863 45.870 45.100 -0.155 0.000 0.794 71 G HN 0.201 nan 8.290 nan 0.000 0.580 72 P HA -0.120 nan 4.420 nan 0.000 0.216 72 P C 2.121 179.240 177.300 -0.302 0.000 1.157 72 P CA 0.982 63.706 63.100 -0.626 0.000 0.880 72 P CB -0.173 30.837 31.700 -1.150 0.000 0.791 73 L N -0.860 120.332 121.223 -0.053 0.000 2.017 73 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 73 L C 2.596 179.516 176.870 0.084 0.000 1.073 73 L CA 1.656 56.589 54.840 0.155 0.000 0.745 73 L CB -0.712 41.466 42.059 0.199 0.000 0.894 73 L HN -0.060 nan 8.230 nan 0.000 0.432 74 K N 0.384 120.783 120.400 -0.001 0.000 2.057 74 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 74 K C 1.781 178.379 176.600 -0.003 0.000 1.050 74 K CA 1.710 57.998 56.287 0.001 0.000 0.935 74 K CB -0.020 32.457 32.500 -0.037 0.000 0.715 74 K HN 0.366 nan 8.250 nan 0.000 0.439 75 N N -0.303 118.314 118.700 -0.138 0.000 2.142 75 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 75 N C 1.855 177.426 175.510 0.102 0.000 1.023 75 N CA 1.265 54.221 53.050 -0.158 0.000 0.852 75 N CB -0.114 37.976 38.487 -0.662 0.000 0.998 75 N HN 0.202 nan 8.380 nan 0.000 0.424 76 c N 0.949 119.648 118.600 0.165 0.000 2.401 76 c HA -0.131 4.439 4.570 -0.000 0.000 0.276 76 c C 2.979 177.291 174.090 0.371 0.000 1.233 76 c CA 0.811 57.370 56.329 0.384 0.000 1.753 76 c CB -1.301 41.555 42.510 0.577 0.000 2.029 76 c HN 0.503 nan 8.230 nan 0.000 0.478 77 A N -0.275 122.701 122.820 0.260 0.000 1.892 77 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 77 A C 1.977 179.698 177.584 0.229 0.000 1.188 77 A CA 2.066 54.229 52.037 0.211 0.000 0.631 77 A CB -0.940 18.148 19.000 0.146 0.000 0.822 77 A HN 0.580 nan 8.150 nan 0.000 0.447 78 F N 0.831 120.830 119.950 0.081 0.000 2.134 78 F HA -0.136 4.391 4.527 0.000 0.000 0.299 78 F C 2.671 178.501 175.800 0.049 0.000 1.097 78 F CA 1.795 59.827 58.000 0.054 0.000 1.264 78 F CB -0.221 38.797 39.000 0.030 0.000 1.001 78 F HN 0.201 nan 8.300 nan 0.000 0.479 79 S N -0.670 115.184 115.700 0.256 0.000 2.359 79 S HA -0.236 4.233 4.470 -0.000 0.000 0.224 79 S C 1.754 176.270 174.600 -0.141 0.000 1.035 79 S CA 1.681 59.911 58.200 0.050 0.000 1.018 79 S CB -0.625 62.581 63.200 0.009 0.000 0.876 79 S HN 0.480 nan 8.310 nan 0.000 0.448 80 Y N 1.449 121.786 120.300 0.061 0.000 2.395 80 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 80 Y C 2.311 178.191 175.900 -0.034 0.000 1.123 80 Y CA 0.845 58.957 58.100 0.020 0.000 1.227 80 Y CB -0.162 38.311 38.460 0.022 0.000 1.012 80 Y HN 0.135 nan 8.280 nan 0.000 0.552 81 K N 0.126 120.549 120.400 0.037 0.000 2.026 81 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 81 K C 1.908 178.422 176.600 -0.143 0.000 1.048 81 K CA 1.631 57.877 56.287 -0.068 0.000 0.929 81 K CB -0.321 32.099 32.500 -0.133 0.000 0.713 81 K HN 0.137 nan 8.250 nan 0.000 0.439 82 V N 1.709 121.480 119.914 -0.238 0.000 2.343 82 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 82 V C 2.326 178.359 176.094 -0.100 0.000 1.051 82 V CA 1.722 63.896 62.300 -0.210 0.000 1.036 82 V CB -0.315 31.365 31.823 -0.238 0.000 0.654 82 V HN 0.334 nan 8.190 nan 0.000 0.451 83 I N -0.567 119.956 120.570 -0.079 0.000 2.179 83 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 83 I C 2.296 178.417 176.117 0.006 0.000 1.088 83 I CA 1.726 63.006 61.300 -0.033 0.000 1.357 83 I CB -0.237 37.741 38.000 -0.037 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 L N -0.096 121.141 121.223 0.023 0.000 2.109 84 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 84 L C 2.586 179.455 176.870 -0.001 0.000 1.086 84 L CA 1.820 56.675 54.840 0.025 0.000 0.760 84 L CB -0.656 41.427 42.059 0.040 0.000 0.910 84 L HN 0.421 nan 8.230 nan 0.000 0.437 85 T N -4.730 109.810 114.554 -0.023 0.000 3.037 85 T HA 0.312 4.661 4.350 -0.000 0.000 0.251 85 T C 1.225 175.908 174.700 -0.029 0.000 1.079 85 T CA 0.499 62.581 62.100 -0.030 0.000 1.067 85 T CB 0.677 69.516 68.868 -0.048 0.000 0.948 85 T HN 0.226 nan 8.240 nan 0.000 0.496 86 A N 1.083 123.884 122.820 -0.031 0.000 1.949 86 A HA 0.511 4.831 4.320 -0.000 0.000 0.200 86 A C 2.319 179.902 177.584 -0.003 0.000 1.832 86 A CA 0.636 52.661 52.037 -0.020 0.000 1.004 86 A CB -0.480 18.500 19.000 -0.033 0.000 1.102 86 A HN 0.314 nan 8.150 nan 0.000 0.595 87 S N 0.757 116.453 115.700 -0.006 0.000 2.353 87 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 87 S C 1.894 176.505 174.600 0.018 0.000 1.035 87 S CA 1.832 60.037 58.200 0.009 0.000 1.025 87 S CB -0.526 62.674 63.200 -0.001 0.000 0.902 87 S HN 0.421 nan 8.310 nan 0.000 0.440 88 L N 1.373 122.605 121.223 0.015 0.000 2.023 88 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 88 L C -0.740 176.140 176.870 0.016 0.000 1.073 88 L CA 0.985 55.836 54.840 0.019 0.000 0.745 88 L CB -2.076 39.996 42.059 0.022 0.000 0.900 88 L HN 0.191 nan 8.230 nan 0.000 0.435 89 P HA -0.223 nan 4.420 nan 0.000 0.216 89 P C 1.201 178.506 177.300 0.009 0.000 1.154 89 P CA 1.617 64.721 63.100 0.006 0.000 0.865 89 P CB -0.002 31.698 31.700 -0.000 0.000 0.789 90 E N -0.683 119.527 120.200 0.017 0.000 2.150 90 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 90 E C 2.159 178.784 176.600 0.042 0.000 0.985 90 E CA 0.971 57.387 56.400 0.027 0.000 0.814 90 E CB -0.405 29.322 29.700 0.046 0.000 0.752 90 E HN 0.185 nan 8.360 nan 0.000 0.466 91 A N 0.991 123.836 122.820 0.041 0.000 1.898 91 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 91 A C 2.134 179.737 177.584 0.031 0.000 1.181 91 A CA 0.935 52.998 52.037 0.044 0.000 0.620 91 A CB -0.442 18.578 19.000 0.035 0.000 0.819 91 A HN 0.119 nan 8.150 nan 0.000 0.442 92 I N -0.598 119.985 120.570 0.020 0.000 2.252 92 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 92 I C 2.521 178.643 176.117 0.008 0.000 1.102 92 I CA 1.702 63.009 61.300 0.013 0.000 1.385 92 I CB -0.274 37.731 38.000 0.008 0.000 1.064 92 I HN 0.520 nan 8.210 nan 0.000 0.414 93 E N 1.205 121.407 120.200 0.004 0.000 2.038 93 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 93 E C 2.293 178.891 176.600 -0.004 0.000 1.000 93 E CA 1.614 58.010 56.400 -0.007 0.000 0.803 93 E CB -0.103 29.584 29.700 -0.020 0.000 0.750 93 E HN 0.476 nan 8.360 nan 0.000 0.448 94 A N 0.796 123.623 122.820 0.013 0.000 1.883 94 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 94 A C 2.235 179.841 177.584 0.036 0.000 1.186 94 A CA 1.381 53.438 52.037 0.034 0.000 0.624 94 A CB -0.768 18.293 19.000 0.101 0.000 0.822 94 A HN 0.325 nan 8.150 nan 0.000 0.444 95 L N -0.749 120.494 121.223 0.033 0.000 2.046 95 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 95 L C 2.852 179.731 176.870 0.015 0.000 1.077 95 L CA 1.846 56.702 54.840 0.025 0.000 0.747 95 L CB -0.815 41.256 42.059 0.021 0.000 0.896 95 L HN 0.370 nan 8.230 nan 0.000 0.432 96 T N -0.717 113.842 114.554 0.008 0.000 2.652 96 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 96 T C 1.840 176.540 174.700 -0.001 0.000 1.039 96 T CA 1.701 63.802 62.100 0.002 0.000 1.153 96 T CB -0.184 68.683 68.868 -0.003 0.000 0.863 96 T HN 0.250 nan 8.240 nan 0.000 0.428 97 K N 0.836 121.233 120.400 -0.005 0.000 2.442 97 K HA 0.047 4.366 4.320 -0.000 0.000 0.198 97 K C 1.087 177.687 176.600 -0.000 0.000 1.042 97 K CA 0.748 57.028 56.287 -0.011 0.000 0.958 97 K CB -0.367 32.114 32.500 -0.031 0.000 0.766 97 K HN 0.407 nan 8.250 nan 0.000 0.474 98 G N 2.069 110.876 108.800 0.011 0.000 2.256 98 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.272 98 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.272 98 G C -0.588 174.332 174.900 0.034 0.000 1.076 98 G CA 0.457 45.569 45.100 0.020 0.000 0.882 98 G HN 0.603 nan 8.290 nan 0.000 0.497 99 D N -0.400 120.030 120.400 0.050 0.000 2.443 99 D HA 0.445 5.085 4.640 -0.000 0.000 0.281 99 D C -0.480 175.904 176.300 0.140 0.000 1.210 99 D CA -1.445 52.614 54.000 0.098 0.000 0.875 99 D CB 1.125 41.972 40.800 0.078 0.000 1.125 99 D HN 0.111 nan 8.370 nan 0.000 0.503 100 P HA -0.156 nan 4.420 nan 0.000 0.225 100 P C 1.207 178.550 177.300 0.071 0.000 1.156 100 P CA 0.694 63.840 63.100 0.076 0.000 0.787 100 P CB 0.149 31.876 31.700 0.044 0.000 0.802 101 K N -0.281 120.159 120.400 0.068 0.000 2.113 101 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 101 K C 1.815 178.353 176.600 -0.102 0.000 1.047 101 K CA 1.362 57.628 56.287 -0.035 0.000 0.928 101 K CB -1.293 31.157 32.500 -0.084 0.000 0.716 101 K HN 0.103 nan 8.250 nan 0.000 0.446 102 F N 1.708 121.659 119.950 0.001 0.000 2.325 102 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 102 F C 2.724 178.524 175.800 0.000 0.000 1.090 102 F CA 0.906 58.907 58.000 0.001 0.000 1.392 102 F CB -0.160 38.840 39.000 0.000 0.000 1.053 102 F HN 0.144 nan 8.300 nan 0.000 0.521 103 A N -0.388 122.524 122.820 0.153 0.000 1.968 103 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 103 A C 2.139 179.748 177.584 0.042 0.000 1.169 103 A CA 1.437 53.524 52.037 0.084 0.000 0.638 103 A CB -0.693 18.346 19.000 0.064 0.000 0.812 103 A HN 0.407 nan 8.150 nan 0.000 0.446 104 E N 0.106 120.317 120.200 0.019 0.000 2.118 104 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 104 E C 0.984 177.575 176.600 -0.015 0.000 0.992 104 E CA 1.452 57.848 56.400 -0.006 0.000 0.804 104 E CB -0.116 29.569 29.700 -0.024 0.000 0.741 104 E HN 0.550 nan 8.360 nan 0.000 0.458 105 D N -0.355 120.027 120.400 -0.030 0.000 2.144 105 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 105 D C 1.831 178.133 176.300 0.004 0.000 0.978 105 D CA 1.144 55.124 54.000 -0.033 0.000 0.833 105 D CB -0.616 40.140 40.800 -0.072 0.000 0.961 105 D HN 0.357 nan 8.370 nan 0.000 0.470 106 G N 1.032 109.849 108.800 0.028 0.000 2.446 106 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 106 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 106 G C 1.543 176.454 174.900 0.017 0.000 1.168 106 G CA 0.646 45.764 45.100 0.029 0.000 0.771 106 G HN 0.124 nan 8.290 nan 0.000 0.551 107 M N 0.326 119.935 119.600 0.015 0.000 2.229 107 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 107 M C 2.726 179.032 176.300 0.010 0.000 1.063 107 M CA 0.642 55.949 55.300 0.011 0.000 1.114 107 M CB -0.896 31.708 32.600 0.007 0.000 1.387 107 M HN 0.126 nan 8.290 nan 0.000 0.420 108 V N 0.136 120.053 119.914 0.005 0.000 2.358 108 V HA -0.140 3.979 4.120 -0.000 0.000 0.246 108 V C 2.626 178.724 176.094 0.008 0.000 1.047 108 V CA 1.998 64.301 62.300 0.005 0.000 1.035 108 V CB -1.494 30.325 31.823 -0.007 0.000 0.658 108 V HN 0.530 nan 8.190 nan 0.000 0.452 109 G N 0.426 109.228 108.800 0.003 0.000 2.414 109 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 109 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 109 G C 1.880 176.774 174.900 -0.010 0.000 1.188 109 G CA 1.288 46.388 45.100 -0.000 0.000 0.783 109 G HN 0.618 nan 8.290 nan 0.000 0.537 110 S N 0.582 116.278 115.700 -0.007 0.000 2.370 110 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 110 S C 2.415 177.016 174.600 0.002 0.000 1.033 110 S CA 1.825 60.015 58.200 -0.018 0.000 1.011 110 S CB -0.674 62.531 63.200 0.008 0.000 0.852 110 S HN 0.332 nan 8.310 nan 0.000 0.457 111 S N 1.858 117.581 115.700 0.039 0.000 2.356 111 S HA -0.011 4.459 4.470 -0.000 0.000 0.223 111 S C 2.057 176.703 174.600 0.076 0.000 1.032 111 S CA 1.517 59.779 58.200 0.102 0.000 1.005 111 S CB -1.271 61.999 63.200 0.117 0.000 0.867 111 S HN 0.734 nan 8.310 nan 0.000 0.449 112 G N 0.700 109.516 108.800 0.026 0.000 2.408 112 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 112 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 112 G C 1.315 176.192 174.900 -0.038 0.000 1.150 112 G CA 0.886 45.980 45.100 -0.009 0.000 0.776 112 G HN 0.481 nan 8.290 nan 0.000 0.542 113 D N 0.936 121.306 120.400 -0.049 0.000 2.097 113 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 113 D C 2.897 179.118 176.300 -0.131 0.000 0.984 113 D CA 1.171 55.118 54.000 -0.089 0.000 0.826 113 D CB -0.258 40.459 40.800 -0.138 0.000 0.973 113 D HN 0.251 nan 8.370 nan 0.000 0.460 114 A N 0.909 123.647 122.820 -0.137 0.000 1.908 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 114 A C 2.162 179.756 177.584 0.016 0.000 1.181 114 A CA 2.184 54.210 52.037 -0.018 0.000 0.627 114 A CB -0.790 18.275 19.000 0.109 0.000 0.818 114 A HN 0.283 nan 8.150 nan 0.000 0.445 115 Q N -0.380 119.388 119.800 -0.053 0.000 2.050 115 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 115 Q C 2.050 177.966 176.000 -0.140 0.000 0.980 115 Q CA 1.992 57.710 55.803 -0.143 0.000 0.840 115 Q CB -0.267 28.344 28.738 -0.211 0.000 0.898 115 Q HN 0.761 nan 8.270 nan 0.000 0.424 116 E N -0.473 119.643 120.200 -0.140 0.000 2.118 116 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 116 E C 2.071 178.481 176.600 -0.317 0.000 0.992 116 E CA 1.211 57.462 56.400 -0.247 0.000 0.804 116 E CB -0.288 29.314 29.700 -0.163 0.000 0.741 116 E HN 0.570 nan 8.360 nan 0.000 0.458 117 c N 0.983 119.570 118.600 -0.021 0.000 2.413 117 c HA -0.178 4.392 4.570 -0.000 0.000 0.278 117 c C 2.664 176.869 174.090 0.193 0.000 1.224 117 c CA 1.740 58.208 56.329 0.233 0.000 1.732 117 c CB -0.989 41.756 42.510 0.390 0.000 2.050 117 c HN 0.601 nan 8.230 nan 0.000 0.463 118 E N 0.765 121.020 120.200 0.092 0.000 2.086 118 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 118 E C 1.938 178.553 176.600 0.025 0.000 1.012 118 E CA 2.311 58.737 56.400 0.043 0.000 0.812 118 E CB -0.499 29.177 29.700 -0.040 0.000 0.743 118 E HN 0.769 nan 8.360 nan 0.000 0.453 119 E N -1.395 118.733 120.200 -0.119 0.000 2.204 119 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 119 E C 1.688 178.167 176.600 -0.201 0.000 0.990 119 E CA 0.932 57.225 56.400 -0.179 0.000 0.821 119 E CB -0.194 29.353 29.700 -0.255 0.000 0.750 119 E HN 0.434 nan 8.360 nan 0.000 0.477 120 Y N -1.082 119.160 120.300 -0.098 0.000 2.352 120 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 120 Y C 1.277 176.960 175.900 -0.362 0.000 1.136 120 Y CA 0.714 58.664 58.100 -0.250 0.000 1.227 120 Y CB -0.145 38.072 38.460 -0.404 0.000 0.991 120 Y HN 0.062 nan 8.280 nan 0.000 0.545 121 F N 0.195 120.155 119.950 0.017 0.000 2.692 121 F HA 0.128 4.655 4.527 -0.000 0.000 0.303 121 F C 1.220 177.005 175.800 -0.025 0.000 1.114 121 F CA -0.395 57.569 58.000 -0.060 0.000 1.361 121 F CB -0.254 38.615 39.000 -0.218 0.000 1.063 121 F HN -0.279 nan 8.300 nan 0.000 0.550 122 K N 0.671 121.129 120.400 0.097 0.000 2.489 122 K HA 0.159 4.479 4.320 -0.000 0.000 0.278 122 K C 1.279 177.924 176.600 0.076 0.000 1.000 122 K CA 1.058 57.381 56.287 0.059 0.000 1.012 122 K CB 0.304 32.810 32.500 0.010 0.000 0.903 122 K HN 0.484 nan 8.250 nan 0.000 0.485 123 G N 1.794 110.635 108.800 0.069 0.000 2.162 123 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 123 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 123 G C -0.061 174.907 174.900 0.113 0.000 0.976 123 G CA 0.773 45.917 45.100 0.075 0.000 0.655 123 G HN 0.882 nan 8.290 nan 0.000 0.533 124 S N -1.369 114.426 115.700 0.158 0.000 2.651 124 S HA 0.729 5.199 4.470 -0.000 0.000 0.279 124 S C -0.099 174.625 174.600 0.207 0.000 1.148 124 S CA -0.259 58.079 58.200 0.230 0.000 0.837 124 S CB 1.491 64.922 63.200 0.386 0.000 1.138 124 S HN 0.426 nan 8.310 nan 0.000 0.478 125 K N 1.133 121.677 120.400 0.240 0.000 2.469 125 K HA 0.257 4.577 4.320 -0.000 0.000 0.274 125 K C -0.249 176.343 176.600 -0.014 0.000 0.983 125 K CA 0.239 56.617 56.287 0.152 0.000 0.974 125 K CB 0.503 33.140 32.500 0.228 0.000 0.913 125 K HN 0.492 nan 8.250 nan 0.000 0.493 126 S N 3.087 118.625 115.700 -0.269 0.000 2.520 126 S HA 0.263 4.733 4.470 -0.000 0.000 0.324 126 S C -1.667 172.437 174.600 -0.827 0.000 1.069 126 S CA -1.815 55.913 58.200 -0.787 0.000 1.121 126 S CB 0.732 63.612 63.200 -0.533 0.000 0.971 126 S HN 0.425 nan 8.310 nan 0.000 0.463 127 P HA 0.013 nan 4.420 nan 0.000 0.225 127 P C 0.200 177.345 177.300 -0.258 0.000 1.148 127 P CA 0.861 63.647 63.100 -0.523 0.000 0.779 127 P CB -0.247 31.159 31.700 -0.490 0.000 0.780 128 F N -3.346 116.375 119.950 -0.381 0.000 2.677 128 F HA 0.554 5.081 4.527 0.000 0.000 0.388 128 F C 1.478 177.178 175.800 -0.168 0.000 1.400 128 F CA -0.830 57.039 58.000 -0.217 0.000 1.162 128 F CB -0.967 37.921 39.000 -0.186 0.000 1.135 128 F HN -0.339 nan 8.300 nan 0.000 0.516 129 S N 1.428 116.908 115.700 -0.366 0.000 2.380 129 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 129 S C 2.384 176.943 174.600 -0.068 0.000 1.043 129 S CA 2.120 60.175 58.200 -0.242 0.000 1.038 129 S CB -0.368 62.715 63.200 -0.196 0.000 0.872 129 S HN 0.688 nan 8.310 nan 0.000 0.456 130 A N 1.148 123.952 122.820 -0.027 0.000 1.908 130 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 130 A C 2.215 179.833 177.584 0.057 0.000 1.181 130 A CA 1.636 53.683 52.037 0.018 0.000 0.627 130 A CB -0.787 18.222 19.000 0.015 0.000 0.818 130 A HN 0.598 nan 8.150 nan 0.000 0.445 131 L N -0.350 120.926 121.223 0.088 0.000 2.093 131 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 131 L C 2.248 179.228 176.870 0.184 0.000 1.085 131 L CA 1.023 55.932 54.840 0.116 0.000 0.755 131 L CB -0.630 41.493 42.059 0.107 0.000 0.904 131 L HN 0.381 nan 8.230 nan 0.000 0.435 132 N N 0.406 119.232 118.700 0.210 0.000 2.188 132 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 132 N C 1.913 177.541 175.510 0.196 0.000 1.018 132 N CA 1.391 54.594 53.050 0.254 0.000 0.858 132 N CB -0.106 38.471 38.487 0.150 0.000 0.989 132 N HN 0.344 nan 8.380 nan 0.000 0.426 133 I N 1.006 121.657 120.570 0.136 0.000 2.286 133 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 133 I C 2.317 178.533 176.117 0.165 0.000 1.104 133 I CA 0.634 62.031 61.300 0.162 0.000 1.397 133 I CB -0.185 37.875 38.000 0.101 0.000 1.072 133 I HN 0.030 nan 8.210 nan 0.000 0.417 134 A N 0.341 123.231 122.820 0.117 0.000 1.877 134 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 134 A C 2.420 180.064 177.584 0.100 0.000 1.186 134 A CA 1.645 53.733 52.037 0.084 0.000 0.620 134 A CB -0.956 18.081 19.000 0.063 0.000 0.822 134 A HN 0.221 nan 8.150 nan 0.000 0.443 135 V N 0.191 120.200 119.914 0.159 0.000 2.407 135 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 135 V C 2.529 178.715 176.094 0.153 0.000 1.055 135 V CA 2.166 64.571 62.300 0.175 0.000 1.049 135 V CB -0.965 31.037 31.823 0.299 0.000 0.662 135 V HN 0.859 nan 8.190 nan 0.000 0.455 136 H N -0.084 119.030 119.070 0.073 0.000 2.326 136 H HA -0.130 4.426 4.556 0.000 0.000 0.301 136 H C 2.255 177.601 175.328 0.030 0.000 1.081 136 H CA 1.673 57.746 56.048 0.041 0.000 1.334 136 H CB 0.201 29.984 29.762 0.035 0.000 1.385 136 H HN 0.390 nan 8.280 nan 0.000 0.504 137 E N 1.049 121.117 120.200 -0.220 0.000 2.031 137 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 137 E C 2.764 179.278 176.600 -0.143 0.000 0.994 137 E CA 0.797 57.043 56.400 -0.256 0.000 0.800 137 E CB -0.310 29.333 29.700 -0.094 0.000 0.752 137 E HN 0.511 nan 8.360 nan 0.000 0.447 138 L N 0.860 122.047 121.223 -0.060 0.000 2.046 138 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 138 L C 2.573 179.425 176.870 -0.029 0.000 1.077 138 L CA 1.025 55.847 54.840 -0.030 0.000 0.747 138 L CB -0.330 41.731 42.059 0.003 0.000 0.896 138 L HN 0.026 nan 8.230 nan 0.000 0.432 139 S N -0.567 115.120 115.700 -0.022 0.000 2.383 139 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 139 S C 1.492 176.071 174.600 -0.036 0.000 1.026 139 S CA 1.251 59.445 58.200 -0.010 0.000 0.981 139 S CB -0.215 62.998 63.200 0.021 0.000 0.818 139 S HN 0.423 nan 8.310 nan 0.000 0.472 140 D N 0.856 121.201 120.400 -0.091 0.000 2.183 140 D HA 0.005 4.645 4.640 -0.000 0.000 0.203 140 D C 1.936 178.199 176.300 -0.061 0.000 0.969 140 D CA 0.436 54.380 54.000 -0.092 0.000 0.842 140 D CB -0.270 40.419 40.800 -0.185 0.000 0.957 140 D HN 0.170 nan 8.370 nan 0.000 0.484 141 V N 0.643 120.520 119.914 -0.062 0.000 2.307 141 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 141 V C 2.527 178.608 176.094 -0.022 0.000 1.045 141 V CA 1.984 64.263 62.300 -0.037 0.000 1.024 141 V CB -0.939 30.860 31.823 -0.039 0.000 0.651 141 V HN 0.237 nan 8.190 nan 0.000 0.449 142 G N -0.481 108.308 108.800 -0.019 0.000 2.440 142 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 142 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 142 G C 1.733 176.630 174.900 -0.004 0.000 1.154 142 G CA 0.938 46.033 45.100 -0.008 0.000 0.767 142 G HN 0.378 nan 8.290 nan 0.000 0.552 143 R N 0.602 121.098 120.500 -0.007 0.000 2.083 143 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 143 R C 2.907 179.204 176.300 -0.004 0.000 1.137 143 R CA 1.556 57.653 56.100 -0.005 0.000 0.951 143 R CB -0.482 29.814 30.300 -0.007 0.000 0.851 143 R HN 0.296 nan 8.270 nan 0.000 0.434 144 A N 1.239 124.055 122.820 -0.006 0.000 1.908 144 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 144 A C 2.215 179.800 177.584 0.003 0.000 1.181 144 A CA 1.527 53.563 52.037 -0.001 0.000 0.627 144 A CB -0.543 18.457 19.000 0.000 0.000 0.818 144 A HN 0.363 nan 8.150 nan 0.000 0.445 145 I N -0.460 120.111 120.570 0.002 0.000 2.179 145 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 145 I C 2.342 178.462 176.117 0.006 0.000 1.088 145 I CA 1.289 62.591 61.300 0.004 0.000 1.357 145 I CB -0.422 37.579 38.000 0.001 0.000 1.051 145 I HN 0.156 nan 8.210 nan 0.000 0.409 146 V N 0.787 120.704 119.914 0.005 0.000 2.392 146 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 146 V C 2.416 178.514 176.094 0.007 0.000 1.059 146 V CA 1.806 64.111 62.300 0.008 0.000 1.051 146 V CB -0.793 31.036 31.823 0.010 0.000 0.658 146 V HN 0.382 nan 8.190 nan 0.000 0.455 147 R N 0.182 120.684 120.500 0.003 0.000 2.280 147 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 147 R C 1.971 178.273 176.300 0.003 0.000 1.043 147 R CA 0.571 56.671 56.100 0.001 0.000 1.006 147 R CB -0.303 29.995 30.300 -0.002 0.000 0.885 147 R HN 0.582 nan 8.270 nan 0.000 0.467 148 N N 0.758 119.461 118.700 0.006 0.000 2.364 148 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 148 N C 1.301 176.816 175.510 0.008 0.000 1.022 148 N CA 1.083 54.137 53.050 0.007 0.000 0.883 148 N CB 0.111 38.604 38.487 0.009 0.000 0.965 148 N HN 0.287 nan 8.380 nan 0.000 0.438 149 L N 0.192 121.421 121.223 0.009 0.000 2.607 149 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 149 L C 0.733 177.609 176.870 0.011 0.000 1.123 149 L CA 0.035 54.882 54.840 0.011 0.000 0.890 149 L CB 0.066 42.134 42.059 0.015 0.000 1.103 149 L HN -0.050 nan 8.230 nan 0.000 0.468 150 L N 0.000 121.227 121.223 0.007 0.000 2.949 150 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 150 L CA 0.000 54.842 54.840 0.003 0.000 0.813 150 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502