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 2xqr_1_B DATA FIRST_RESID 2 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.023 0.000 1.280 2 N CA 0.000 53.064 53.050 0.023 0.000 0.885 2 N CB 0.000 38.505 38.487 0.029 0.000 1.341 3 L N 0.499 121.731 121.223 0.015 0.000 2.083 3 L HA 0.116 4.456 4.340 0.000 0.000 0.209 3 L C 1.693 178.572 176.870 0.015 0.000 1.083 3 L CA 1.583 56.431 54.840 0.013 0.000 0.752 3 L CB -0.369 41.694 42.059 0.006 0.000 0.899 3 L HN 0.115 nan 8.230 nan 0.000 0.433 4 V N -0.097 119.822 119.914 0.009 0.000 2.287 4 V HA -0.257 3.863 4.120 0.000 0.000 0.248 4 V C 2.660 178.765 176.094 0.019 0.000 1.053 4 V CA 1.904 64.203 62.300 -0.001 0.000 1.027 4 V CB -0.667 31.146 31.823 -0.016 0.000 0.646 4 V HN 0.471 nan 8.190 nan 0.000 0.447 5 E N 0.648 120.880 120.200 0.053 0.000 2.031 5 E HA -0.198 4.152 4.350 0.000 0.000 0.193 5 E C 2.426 179.123 176.600 0.161 0.000 0.994 5 E CA 2.218 58.700 56.400 0.136 0.000 0.800 5 E CB -0.693 29.080 29.700 0.121 0.000 0.752 5 E HN 0.822 nan 8.360 nan 0.000 0.447 6 T N -1.186 113.421 114.554 0.088 0.000 2.857 6 T HA -0.056 4.294 4.350 0.000 0.000 0.266 6 T C 2.091 176.829 174.700 0.063 0.000 1.048 6 T CA 1.546 63.687 62.100 0.068 0.000 1.139 6 T CB -0.615 68.276 68.868 0.037 0.000 0.874 6 T HN -0.040 nan 8.240 nan 0.000 0.455 7 T N 1.316 115.898 114.554 0.046 0.000 2.720 7 T HA -0.118 4.232 4.350 0.000 0.000 0.268 7 T C 2.183 176.909 174.700 0.043 0.000 1.037 7 T CA 1.483 63.602 62.100 0.030 0.000 1.144 7 T CB -0.859 68.014 68.868 0.010 0.000 0.864 7 T HN 0.510 nan 8.240 nan 0.000 0.444 8 c N 0.986 119.622 118.600 0.061 0.000 2.464 8 c HA 0.120 4.691 4.570 0.000 0.000 0.278 8 c C 2.670 176.912 174.090 0.253 0.000 1.375 8 c CA -0.100 56.269 56.329 0.067 0.000 1.761 8 c CB -0.695 41.739 42.510 -0.127 0.000 1.944 8 c HN 0.565 nan 8.230 nan 0.000 0.509 9 K N 1.191 121.767 120.400 0.293 0.000 2.074 9 K HA -0.138 4.182 4.320 0.000 0.000 0.209 9 K C 0.503 177.162 176.600 0.099 0.000 1.048 9 K CA 1.368 57.766 56.287 0.185 0.000 0.926 9 K CB -0.321 32.220 32.500 0.068 0.000 0.713 9 K HN 0.645 nan 8.250 nan 0.000 0.444 10 N N 1.202 119.945 118.700 0.071 0.000 3.052 10 N HA 0.007 4.747 4.740 0.000 0.000 0.302 10 N C -0.972 174.558 175.510 0.033 0.000 1.332 10 N CA -0.193 52.880 53.050 0.039 0.000 1.129 10 N CB 0.679 39.180 38.487 0.023 0.000 1.436 10 N HN 0.160 nan 8.380 nan 0.000 0.536 11 T N -4.169 110.413 114.554 0.046 0.000 2.864 11 T HA 0.352 4.702 4.350 0.000 0.000 0.299 11 T C -2.363 172.355 174.700 0.030 0.000 1.166 11 T CA -1.706 60.409 62.100 0.026 0.000 1.007 11 T CB 1.888 70.766 68.868 0.015 0.000 1.219 11 T HN -0.254 nan 8.240 nan 0.000 0.506 12 P HA 0.166 nan 4.420 nan 0.000 0.234 12 P C -0.076 177.237 177.300 0.021 0.000 1.167 12 P CA 0.603 63.708 63.100 0.007 0.000 0.763 12 P CB 0.080 31.768 31.700 -0.019 0.000 0.835 13 N N -1.216 117.503 118.700 0.031 0.000 2.732 13 N HA -0.001 4.740 4.740 0.000 0.000 0.247 13 N C 0.009 175.555 175.510 0.060 0.000 1.305 13 N CA -0.506 52.569 53.050 0.042 0.000 0.762 13 N CB 0.019 38.510 38.487 0.008 0.000 1.361 13 N HN -0.196 nan 8.380 nan 0.000 0.545 14 Y N 2.695 122.989 120.300 -0.011 0.000 2.165 14 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 14 Y C 1.759 177.655 175.900 -0.008 0.000 1.155 14 Y CA 2.007 60.101 58.100 -0.009 0.000 1.164 14 Y CB 0.405 38.861 38.460 -0.007 0.000 0.978 14 Y HN 0.482 nan 8.280 nan 0.000 0.513 15 Q N -0.349 119.453 119.800 0.003 0.000 2.083 15 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 15 Q C 2.369 178.300 176.000 -0.115 0.000 0.969 15 Q CA 1.388 57.146 55.803 -0.075 0.000 0.838 15 Q CB -0.831 27.933 28.738 0.044 0.000 0.900 15 Q HN 0.529 nan 8.270 nan 0.000 0.436 16 L N 0.630 121.813 121.223 -0.066 0.000 2.046 16 L HA -0.150 4.190 4.340 0.000 0.000 0.208 16 L C 2.524 179.338 176.870 -0.093 0.000 1.077 16 L CA 1.681 56.485 54.840 -0.061 0.000 0.747 16 L CB -0.979 41.059 42.059 -0.034 0.000 0.896 16 L HN 0.332 nan 8.230 nan 0.000 0.432 17 c N -0.954 117.573 118.600 -0.121 0.000 2.413 17 c HA -0.182 4.388 4.570 0.000 0.000 0.277 17 c C 2.772 176.753 174.090 -0.182 0.000 1.228 17 c CA 1.230 57.477 56.329 -0.136 0.000 1.731 17 c CB -1.116 41.311 42.510 -0.138 0.000 2.042 17 c HN 0.640 nan 8.230 nan 0.000 0.468 18 L N 1.259 122.299 121.223 -0.305 0.000 2.017 18 L HA -0.095 4.245 4.340 0.000 0.000 0.208 18 L C 2.645 179.415 176.870 -0.166 0.000 1.073 18 L CA 1.989 56.647 54.840 -0.303 0.000 0.745 18 L CB -0.782 40.978 42.059 -0.499 0.000 0.894 18 L HN 0.327 nan 8.230 nan 0.000 0.432 19 K N -1.354 118.965 120.400 -0.135 0.000 2.044 19 K HA -0.194 4.126 4.320 0.000 0.000 0.210 19 K C 1.885 178.446 176.600 -0.064 0.000 1.049 19 K CA 2.155 58.395 56.287 -0.079 0.000 0.927 19 K CB -0.434 32.030 32.500 -0.059 0.000 0.713 19 K HN 0.419 nan 8.250 nan 0.000 0.443 20 T N 1.725 116.238 114.554 -0.067 0.000 2.737 20 T HA -0.072 4.279 4.350 0.000 0.000 0.265 20 T C 1.895 176.567 174.700 -0.048 0.000 1.038 20 T CA 0.978 63.048 62.100 -0.050 0.000 1.144 20 T CB -0.144 68.695 68.868 -0.047 0.000 0.866 20 T HN 0.100 nan 8.240 nan 0.000 0.434 21 L N 0.490 121.677 121.223 -0.059 0.000 2.093 21 L HA 0.043 4.383 4.340 0.000 0.000 0.208 21 L C 2.378 179.223 176.870 -0.042 0.000 1.085 21 L CA 0.906 55.717 54.840 -0.049 0.000 0.755 21 L CB -0.516 41.509 42.059 -0.057 0.000 0.904 21 L HN 0.247 nan 8.230 nan 0.000 0.435 22 L N -1.142 120.052 121.223 -0.048 0.000 2.291 22 L HA -0.106 4.234 4.340 0.000 0.000 0.214 22 L C 2.258 179.111 176.870 -0.028 0.000 1.120 22 L CA 0.601 55.419 54.840 -0.037 0.000 0.799 22 L CB -0.354 41.681 42.059 -0.040 0.000 0.925 22 L HN 0.175 nan 8.230 nan 0.000 0.446 23 S N -1.363 114.320 115.700 -0.029 0.000 2.607 23 S HA -0.038 4.432 4.470 0.000 0.000 0.224 23 S C 0.433 175.022 174.600 -0.019 0.000 0.969 23 S CA 0.402 58.588 58.200 -0.023 0.000 0.927 23 S CB -0.231 62.956 63.200 -0.023 0.000 0.772 23 S HN 0.303 nan 8.310 nan 0.000 0.533 24 D N 0.757 121.145 120.400 -0.020 0.000 2.505 24 D HA 0.249 4.889 4.640 0.000 0.000 0.250 24 D C 0.323 176.614 176.300 -0.015 0.000 1.164 24 D CA -0.360 53.630 54.000 -0.016 0.000 0.870 24 D CB 0.984 41.775 40.800 -0.017 0.000 1.160 24 D HN -0.108 nan 8.370 nan 0.000 0.549 25 K N 1.834 122.227 120.400 -0.012 0.000 2.281 25 K HA -0.102 4.218 4.320 0.000 0.000 0.203 25 K C 1.658 178.252 176.600 -0.009 0.000 1.046 25 K CA 0.736 57.017 56.287 -0.010 0.000 0.938 25 K CB 0.321 32.816 32.500 -0.008 0.000 0.737 25 K HN 0.326 nan 8.250 nan 0.000 0.458 26 R N 0.515 121.010 120.500 -0.009 0.000 2.200 26 R HA -0.111 4.229 4.340 0.000 0.000 0.234 26 R C 2.332 178.627 176.300 -0.009 0.000 1.127 26 R CA 1.584 57.679 56.100 -0.008 0.000 0.989 26 R CB -0.300 29.995 30.300 -0.008 0.000 0.869 26 R HN 0.252 nan 8.270 nan 0.000 0.459 27 S N -0.128 115.565 115.700 -0.012 0.000 2.522 27 S HA 0.072 4.542 4.470 0.000 0.000 0.227 27 S C 2.039 176.633 174.600 -0.010 0.000 0.986 27 S CA 0.485 58.677 58.200 -0.013 0.000 0.929 27 S CB 0.298 63.487 63.200 -0.019 0.000 0.769 27 S HN 0.325 nan 8.310 nan 0.000 0.529 28 A N 2.312 125.127 122.820 -0.009 0.000 1.877 28 A HA -0.017 4.303 4.320 0.000 0.000 0.216 28 A C 2.387 179.968 177.584 -0.004 0.000 1.186 28 A CA 1.937 53.970 52.037 -0.006 0.000 0.620 28 A CB -1.183 17.814 19.000 -0.005 0.000 0.822 28 A HN 0.794 nan 8.150 nan 0.000 0.443 29 T N -3.677 110.875 114.554 -0.004 0.000 3.084 29 T HA 0.449 4.800 4.350 0.000 0.000 0.270 29 T C 0.703 175.401 174.700 -0.003 0.000 1.008 29 T CA 0.406 62.505 62.100 -0.003 0.000 0.900 29 T CB 0.069 68.935 68.868 -0.002 0.000 1.084 29 T HN 0.510 nan 8.240 nan 0.000 0.538 30 G N 2.129 110.926 108.800 -0.004 0.000 2.415 30 G HA2 0.489 4.449 3.960 0.000 0.000 0.269 30 G HA3 0.489 4.449 3.960 0.000 0.000 0.269 30 G C -0.246 174.652 174.900 -0.004 0.000 1.209 30 G CA -0.533 44.565 45.100 -0.004 0.000 0.835 30 G HN 0.468 nan 8.290 nan 0.000 0.534 31 D N 0.829 121.227 120.400 -0.003 0.000 2.447 31 D HA 0.088 4.728 4.640 0.000 0.000 0.265 31 D C 1.651 177.949 176.300 -0.003 0.000 1.250 31 D CA -0.838 53.161 54.000 -0.002 0.000 1.046 31 D CB 0.676 41.475 40.800 -0.002 0.000 1.095 31 D HN 0.233 nan 8.370 nan 0.000 0.555 32 I N -0.677 119.891 120.570 -0.003 0.000 2.361 32 I HA -0.247 3.923 4.170 0.000 0.000 0.251 32 I C 2.070 178.184 176.117 -0.005 0.000 1.133 32 I CA 1.268 62.565 61.300 -0.004 0.000 1.413 32 I CB -0.468 37.530 38.000 -0.004 0.000 1.073 32 I HN 0.399 nan 8.210 nan 0.000 0.424 33 T N 0.012 114.564 114.554 -0.003 0.000 2.821 33 T HA -0.138 4.212 4.350 0.000 0.000 0.267 33 T C 1.930 176.629 174.700 -0.002 0.000 1.046 33 T CA 1.895 63.994 62.100 -0.002 0.000 1.139 33 T CB -0.286 68.582 68.868 0.000 0.000 0.871 33 T HN 0.369 nan 8.240 nan 0.000 0.454 34 T N 2.706 117.258 114.554 -0.003 0.000 2.708 34 T HA 0.043 4.393 4.350 0.000 0.000 0.266 34 T C 1.984 176.680 174.700 -0.007 0.000 1.037 34 T CA 0.875 62.972 62.100 -0.005 0.000 1.146 34 T CB -0.466 68.399 68.868 -0.005 0.000 0.865 34 T HN 0.279 nan 8.240 nan 0.000 0.435 35 L N 0.832 122.049 121.223 -0.009 0.000 2.079 35 L HA -0.104 4.236 4.340 0.000 0.000 0.210 35 L C 3.057 179.919 176.870 -0.013 0.000 1.081 35 L CA 1.199 56.031 54.840 -0.013 0.000 0.752 35 L CB -0.799 41.251 42.059 -0.014 0.000 0.896 35 L HN 0.253 nan 8.230 nan 0.000 0.433 36 A N 0.404 123.219 122.820 -0.010 0.000 1.898 36 A HA -0.127 4.193 4.320 0.000 0.000 0.216 36 A C 2.263 179.843 177.584 -0.006 0.000 1.181 36 A CA 1.261 53.293 52.037 -0.008 0.000 0.620 36 A CB -0.626 18.371 19.000 -0.005 0.000 0.819 36 A HN 0.344 nan 8.150 nan 0.000 0.442 37 L N -0.462 120.758 121.223 -0.004 0.000 2.083 37 L HA -0.166 4.174 4.340 0.000 0.000 0.209 37 L C 2.400 179.267 176.870 -0.006 0.000 1.083 37 L CA 1.082 55.920 54.840 -0.003 0.000 0.752 37 L CB -0.502 41.556 42.059 -0.002 0.000 0.899 37 L HN 0.373 nan 8.230 nan 0.000 0.433 38 I N -1.034 119.531 120.570 -0.009 0.000 2.286 38 I HA -0.313 3.857 4.170 0.000 0.000 0.248 38 I C 2.527 178.635 176.117 -0.014 0.000 1.115 38 I CA 1.110 62.402 61.300 -0.013 0.000 1.392 38 I CB -0.125 37.865 38.000 -0.017 0.000 1.065 38 I HN 0.314 nan 8.210 nan 0.000 0.418 39 M N 0.387 119.978 119.600 -0.015 0.000 2.132 39 M HA -0.101 4.379 4.480 0.000 0.000 0.263 39 M C 2.121 178.416 176.300 -0.009 0.000 1.065 39 M CA 1.706 56.996 55.300 -0.016 0.000 1.122 39 M CB -0.317 32.271 32.600 -0.019 0.000 1.365 39 M HN -0.030 nan 8.290 nan 0.000 0.411 40 V N 0.327 120.238 119.914 -0.005 0.000 2.343 40 V HA -0.282 3.838 4.120 0.000 0.000 0.247 40 V C 1.905 178.000 176.094 0.001 0.000 1.051 40 V CA 2.014 64.314 62.300 0.000 0.000 1.036 40 V CB -1.000 30.825 31.823 0.002 0.000 0.654 40 V HN 0.367 nan 8.190 nan 0.000 0.451 41 D N 0.508 120.907 120.400 -0.002 0.000 2.133 41 D HA -0.164 4.476 4.640 0.000 0.000 0.195 41 D C 2.211 178.509 176.300 -0.004 0.000 0.997 41 D CA 1.756 55.754 54.000 -0.004 0.000 0.840 41 D CB -0.371 40.425 40.800 -0.007 0.000 0.947 41 D HN 0.444 nan 8.370 nan 0.000 0.452 42 A N 0.243 123.060 122.820 -0.006 0.000 1.933 42 A HA -0.123 4.197 4.320 0.000 0.000 0.218 42 A C 2.358 179.944 177.584 0.003 0.000 1.175 42 A CA 0.922 52.956 52.037 -0.006 0.000 0.628 42 A CB -0.629 18.364 19.000 -0.011 0.000 0.814 42 A HN 0.223 nan 8.150 nan 0.000 0.444 43 I N -0.646 119.930 120.570 0.009 0.000 2.202 43 I HA -0.232 3.938 4.170 0.000 0.000 0.242 43 I C 2.482 178.619 176.117 0.034 0.000 1.091 43 I CA 1.760 63.076 61.300 0.027 0.000 1.368 43 I CB -0.236 37.779 38.000 0.026 0.000 1.058 43 I HN 0.333 nan 8.210 nan 0.000 0.410 44 K N 1.419 121.832 120.400 0.021 0.000 2.103 44 K HA -0.201 4.119 4.320 0.000 0.000 0.207 44 K C 2.163 178.765 176.600 0.004 0.000 1.048 44 K CA 1.523 57.821 56.287 0.017 0.000 0.930 44 K CB -0.103 32.402 32.500 0.007 0.000 0.716 44 K HN 0.316 nan 8.250 nan 0.000 0.444 45 A N 1.270 124.089 122.820 -0.003 0.000 1.930 45 A HA -0.124 4.197 4.320 0.000 0.000 0.217 45 A C 1.852 179.422 177.584 -0.023 0.000 1.175 45 A CA 1.315 53.343 52.037 -0.015 0.000 0.627 45 A CB -0.238 18.754 19.000 -0.014 0.000 0.815 45 A HN 0.166 nan 8.150 nan 0.000 0.443 46 K N -0.179 120.216 120.400 -0.009 0.000 2.076 46 K HA 0.088 4.409 4.320 0.000 0.000 0.204 46 K C 2.243 178.812 176.600 -0.051 0.000 1.051 46 K CA 1.206 57.483 56.287 -0.017 0.000 0.949 46 K CB -0.728 31.784 32.500 0.021 0.000 0.726 46 K HN 0.413 nan 8.250 nan 0.000 0.443 47 A N 2.235 125.058 122.820 0.005 0.000 1.969 47 A HA -0.172 4.148 4.320 0.000 0.000 0.218 47 A C 1.919 179.429 177.584 -0.122 0.000 1.169 47 A CA 1.412 53.458 52.037 0.014 0.000 0.635 47 A CB -0.415 18.711 19.000 0.210 0.000 0.810 47 A HN 0.244 nan 8.150 nan 0.000 0.445 48 N N 0.122 118.776 118.700 -0.077 0.000 2.069 48 N HA -0.184 4.556 4.740 0.000 0.000 0.191 48 N C 1.925 177.339 175.510 -0.159 0.000 1.031 48 N CA 1.798 54.790 53.050 -0.096 0.000 0.852 48 N CB -0.490 37.961 38.487 -0.060 0.000 1.018 48 N HN 0.677 nan 8.380 nan 0.000 0.423 49 Q N 0.297 120.001 119.800 -0.159 0.000 2.084 49 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 49 Q C 2.160 177.980 176.000 -0.300 0.000 0.978 49 Q CA 1.416 57.112 55.803 -0.178 0.000 0.844 49 Q CB -0.191 28.473 28.738 -0.123 0.000 0.898 49 Q HN 0.386 nan 8.270 nan 0.000 0.426 50 A N 1.471 124.035 122.820 -0.427 0.000 1.892 50 A HA -0.239 4.081 4.320 0.000 0.000 0.218 50 A C 2.353 179.457 177.584 -0.801 0.000 1.188 50 A CA 1.929 53.507 52.037 -0.765 0.000 0.631 50 A CB -1.014 17.258 19.000 -1.214 0.000 0.822 50 A HN 0.425 nan 8.150 nan 0.000 0.447 51 A N -0.729 121.733 122.820 -0.598 0.000 1.883 51 A HA -0.050 4.270 4.320 0.000 0.000 0.217 51 A C 2.251 179.682 177.584 -0.256 0.000 1.186 51 A CA 2.062 53.898 52.037 -0.335 0.000 0.624 51 A CB -1.014 17.886 19.000 -0.167 0.000 0.822 51 A HN 0.495 nan 8.150 nan 0.000 0.444 52 V N -0.336 119.438 119.914 -0.234 0.000 2.358 52 V HA -0.197 3.923 4.120 0.000 0.000 0.246 52 V C 2.698 178.675 176.094 -0.196 0.000 1.047 52 V CA 2.325 64.519 62.300 -0.178 0.000 1.035 52 V CB -1.383 30.357 31.823 -0.139 0.000 0.658 52 V HN 0.609 nan 8.190 nan 0.000 0.452 53 T N 0.560 114.952 114.554 -0.270 0.000 2.684 53 T HA -0.166 4.184 4.350 0.000 0.000 0.267 53 T C 1.859 176.392 174.700 -0.279 0.000 1.036 53 T CA 1.871 63.809 62.100 -0.272 0.000 1.148 53 T CB -0.339 68.301 68.868 -0.379 0.000 0.863 53 T HN 0.341 nan 8.240 nan 0.000 0.436 54 I N 1.130 121.438 120.570 -0.436 0.000 2.264 54 I HA -0.199 3.971 4.170 0.000 0.000 0.248 54 I C 2.772 178.864 176.117 -0.043 0.000 1.111 54 I CA 1.012 62.161 61.300 -0.252 0.000 1.382 54 I CB -0.358 37.498 38.000 -0.239 0.000 1.060 54 I HN 0.252 nan 8.210 nan 0.000 0.418 55 S N 0.787 116.442 115.700 -0.075 0.000 2.356 55 S HA -0.209 4.261 4.470 0.000 0.000 0.223 55 S C 2.099 176.702 174.600 0.004 0.000 1.032 55 S CA 1.329 59.505 58.200 -0.041 0.000 1.005 55 S CB -0.095 63.014 63.200 -0.153 0.000 0.867 55 S HN 0.298 nan 8.310 nan 0.000 0.449 56 K N 0.690 121.075 120.400 -0.025 0.000 2.020 56 K HA -0.109 4.211 4.320 0.000 0.000 0.212 56 K C 2.134 178.815 176.600 0.135 0.000 1.050 56 K CA 1.771 58.079 56.287 0.035 0.000 0.929 56 K CB -0.632 31.880 32.500 0.020 0.000 0.714 56 K HN 0.446 nan 8.250 nan 0.000 0.443 57 L N 0.316 121.635 121.223 0.159 0.000 2.201 57 L HA -0.124 4.217 4.340 0.000 0.000 0.212 57 L C 2.415 179.444 176.870 0.265 0.000 1.105 57 L CA 0.982 55.975 54.840 0.255 0.000 0.775 57 L CB -0.361 41.895 42.059 0.329 0.000 0.913 57 L HN 0.162 nan 8.230 nan 0.000 0.440 58 R N -0.923 119.726 120.500 0.249 0.000 2.153 58 R HA -0.038 4.302 4.340 0.000 0.000 0.218 58 R C 0.779 177.197 176.300 0.195 0.000 1.072 58 R CA 0.579 56.819 56.100 0.232 0.000 0.990 58 R CB -0.058 30.387 30.300 0.241 0.000 0.889 58 R HN 0.351 nan 8.270 nan 0.000 0.452 59 H N -0.826 118.287 119.070 0.070 0.000 2.640 59 H HA 0.278 4.834 4.556 0.000 0.000 0.312 59 H C -0.333 175.028 175.328 0.056 0.000 1.110 59 H CA -0.148 55.932 56.048 0.052 0.000 1.098 59 H CB 0.567 30.351 29.762 0.037 0.000 1.485 59 H HN -0.075 nan 8.280 nan 0.000 0.526 60 S N 0.700 116.489 115.700 0.149 0.000 2.968 60 S HA 0.046 4.516 4.470 0.000 0.000 0.243 60 S C -0.408 174.245 174.600 0.088 0.000 0.799 60 S CA -0.760 57.508 58.200 0.114 0.000 1.101 60 S CB -0.147 63.131 63.200 0.130 0.000 1.313 60 S HN 0.595 nan 8.310 nan 0.000 0.521 61 N N 2.497 121.236 118.700 0.066 0.000 2.648 61 N HA -0.095 4.645 4.740 0.000 0.000 0.265 61 N C -2.805 172.729 175.510 0.038 0.000 1.100 61 N CA 0.478 53.550 53.050 0.037 0.000 0.715 61 N CB -0.756 37.738 38.487 0.012 0.000 0.881 61 N HN 0.381 nan 8.380 nan 0.000 0.548 62 P HA 0.323 nan 4.420 nan 0.000 0.274 62 P C -2.281 175.015 177.300 -0.006 0.000 1.231 62 P CA -0.909 62.262 63.100 0.119 0.000 0.790 62 P CB 0.091 31.992 31.700 0.335 0.000 0.951 63 P HA -0.041 nan 4.420 nan 0.000 0.269 63 P C 0.853 178.136 177.300 -0.029 0.000 1.211 63 P CA 0.185 63.160 63.100 -0.208 0.000 0.781 63 P CB 0.163 31.550 31.700 -0.522 0.000 0.877 64 A N 2.346 125.149 122.820 -0.028 0.000 1.940 64 A HA -0.147 4.173 4.320 0.000 0.000 0.219 64 A C 1.992 179.604 177.584 0.046 0.000 1.176 64 A CA 2.072 54.115 52.037 0.010 0.000 0.631 64 A CB -1.506 17.489 19.000 -0.007 0.000 0.814 64 A HN 0.563 nan 8.150 nan 0.000 0.446 65 A N -2.711 120.151 122.820 0.070 0.000 2.238 65 A HA 0.140 4.460 4.320 0.000 0.000 0.208 65 A C 1.598 179.328 177.584 0.244 0.000 1.177 65 A CA 0.667 52.775 52.037 0.118 0.000 0.804 65 A CB -0.539 18.537 19.000 0.126 0.000 0.823 65 A HN 0.694 nan 8.150 nan 0.000 0.482 66 W N 0.184 121.463 121.300 -0.035 0.000 2.574 66 W HA 0.184 4.844 4.660 0.000 0.000 0.282 66 W C 1.929 178.418 176.519 -0.051 0.000 1.197 66 W CA 0.468 57.796 57.345 -0.028 0.000 1.376 66 W CB -0.473 29.055 29.460 0.114 0.000 1.091 66 W HN 0.220 nan 8.180 nan 0.000 0.569 67 K N -0.142 120.380 120.400 0.203 0.000 2.059 67 K HA -0.197 4.123 4.320 0.000 0.000 0.212 67 K C 2.201 178.806 176.600 0.008 0.000 1.050 67 K CA 1.878 58.225 56.287 0.100 0.000 0.927 67 K CB -0.978 31.559 32.500 0.061 0.000 0.714 67 K HN 0.219 nan 8.250 nan 0.000 0.447 68 G N 1.446 110.216 108.800 -0.050 0.000 2.421 68 G HA2 -0.175 3.786 3.960 0.000 0.000 0.216 68 G HA3 -0.175 3.786 3.960 0.000 0.000 0.216 68 G C -1.075 173.667 174.900 -0.264 0.000 1.171 68 G CA 0.566 45.581 45.100 -0.142 0.000 0.775 68 G HN 0.248 nan 8.290 nan 0.000 0.543 69 P HA -0.042 nan 4.420 nan 0.000 0.214 69 P C 1.995 179.225 177.300 -0.117 0.000 1.162 69 P CA 0.472 63.320 63.100 -0.419 0.000 0.879 69 P CB -0.109 31.141 31.700 -0.750 0.000 0.786 70 L N 0.101 121.317 121.223 -0.012 0.000 2.129 70 L HA -0.204 4.136 4.340 0.000 0.000 0.212 70 L C 2.376 179.332 176.870 0.144 0.000 1.087 70 L CA 1.942 56.881 54.840 0.164 0.000 0.757 70 L CB -1.229 40.959 42.059 0.213 0.000 0.896 70 L HN 0.059 nan 8.230 nan 0.000 0.434 71 K N -1.735 118.707 120.400 0.069 0.000 2.076 71 K HA -0.097 4.223 4.320 0.000 0.000 0.204 71 K C 1.835 178.495 176.600 0.100 0.000 1.051 71 K CA 1.433 57.762 56.287 0.070 0.000 0.949 71 K CB -0.354 32.154 32.500 0.013 0.000 0.726 71 K HN 0.147 nan 8.250 nan 0.000 0.443 72 N N 1.231 119.954 118.700 0.038 0.000 2.084 72 N HA -0.116 4.624 4.740 0.000 0.000 0.190 72 N C 1.813 177.492 175.510 0.280 0.000 1.030 72 N CA 1.510 54.624 53.050 0.107 0.000 0.849 72 N CB -0.871 37.540 38.487 -0.128 0.000 1.012 72 N HN 0.267 nan 8.380 nan 0.000 0.423 73 c N 0.663 119.454 118.600 0.318 0.000 2.413 73 c HA -0.033 4.537 4.570 0.000 0.000 0.276 73 c C 2.827 177.144 174.090 0.378 0.000 1.248 73 c CA 0.715 57.294 56.329 0.417 0.000 1.742 73 c CB -1.357 41.499 42.510 0.578 0.000 2.017 73 c HN 0.509 nan 8.230 nan 0.000 0.481 74 A N -0.447 122.550 122.820 0.295 0.000 1.883 74 A HA -0.237 4.083 4.320 0.000 0.000 0.217 74 A C 2.007 179.743 177.584 0.253 0.000 1.186 74 A CA 1.914 54.095 52.037 0.240 0.000 0.624 74 A CB -0.915 18.199 19.000 0.189 0.000 0.822 74 A HN 0.607 nan 8.150 nan 0.000 0.444 75 F N 0.834 120.848 119.950 0.106 0.000 2.146 75 F HA -0.137 4.390 4.527 0.000 0.000 0.298 75 F C 2.624 178.461 175.800 0.061 0.000 1.096 75 F CA 1.652 59.695 58.000 0.072 0.000 1.275 75 F CB -0.047 38.984 39.000 0.052 0.000 1.008 75 F HN 0.213 nan 8.300 nan 0.000 0.480 76 S N -0.355 115.380 115.700 0.059 0.000 2.353 76 S HA -0.250 4.221 4.470 0.000 0.000 0.222 76 S C 1.657 176.118 174.600 -0.231 0.000 1.035 76 S CA 1.711 59.835 58.200 -0.128 0.000 1.025 76 S CB -0.723 62.420 63.200 -0.096 0.000 0.902 76 S HN 0.464 nan 8.310 nan 0.000 0.440 77 Y N 1.576 121.867 120.300 -0.016 0.000 2.373 77 Y HA 0.072 4.622 4.550 0.000 0.000 0.293 77 Y C 2.337 178.192 175.900 -0.074 0.000 1.129 77 Y CA 0.698 58.778 58.100 -0.034 0.000 1.226 77 Y CB -0.140 38.308 38.460 -0.020 0.000 1.000 77 Y HN 0.131 nan 8.280 nan 0.000 0.549 78 K N 0.064 120.480 120.400 0.026 0.000 2.057 78 K HA -0.122 4.198 4.320 0.000 0.000 0.206 78 K C 1.884 178.394 176.600 -0.150 0.000 1.050 78 K CA 1.386 57.644 56.287 -0.049 0.000 0.935 78 K CB -0.253 32.224 32.500 -0.039 0.000 0.715 78 K HN 0.173 nan 8.250 nan 0.000 0.439 79 V N 1.753 121.486 119.914 -0.302 0.000 2.358 79 V HA -0.239 3.882 4.120 0.000 0.000 0.246 79 V C 2.344 178.346 176.094 -0.153 0.000 1.047 79 V CA 1.501 63.624 62.300 -0.295 0.000 1.035 79 V CB -0.286 31.281 31.823 -0.426 0.000 0.658 79 V HN 0.289 nan 8.190 nan 0.000 0.452 80 I N -0.322 120.174 120.570 -0.124 0.000 2.127 80 I HA -0.293 3.877 4.170 0.000 0.000 0.241 80 I C 2.257 178.363 176.117 -0.017 0.000 1.075 80 I CA 1.842 63.106 61.300 -0.059 0.000 1.334 80 I CB -0.286 37.694 38.000 -0.034 0.000 1.040 80 I HN 0.252 nan 8.210 nan 0.000 0.405 81 L N -0.607 120.619 121.223 0.005 0.000 2.240 81 L HA -0.098 4.242 4.340 0.000 0.000 0.211 81 L C 2.292 179.154 176.870 -0.013 0.000 1.106 81 L CA 1.089 55.934 54.840 0.009 0.000 0.793 81 L CB -0.565 41.508 42.059 0.024 0.000 0.927 81 L HN 0.231 nan 8.230 nan 0.000 0.446 82 T N -1.078 113.457 114.554 -0.033 0.000 3.039 82 T HA 0.189 4.539 4.350 0.000 0.000 0.250 82 T C 1.633 176.309 174.700 -0.039 0.000 1.052 82 T CA 0.898 62.977 62.100 -0.034 0.000 1.125 82 T CB 0.514 69.359 68.868 -0.039 0.000 0.908 82 T HN 0.362 nan 8.240 nan 0.000 0.473 83 A N 0.607 123.395 122.820 -0.054 0.000 2.042 83 A HA 0.352 4.672 4.320 0.000 0.000 0.204 83 A C 2.346 179.906 177.584 -0.040 0.000 1.712 83 A CA 0.545 52.551 52.037 -0.051 0.000 0.890 83 A CB -0.534 18.427 19.000 -0.066 0.000 1.176 83 A HN 0.271 nan 8.150 nan 0.000 0.573 84 S N 0.771 116.446 115.700 -0.042 0.000 2.354 84 S HA -0.121 4.349 4.470 0.000 0.000 0.219 84 S C 1.916 176.511 174.600 -0.009 0.000 1.035 84 S CA 1.752 59.938 58.200 -0.024 0.000 1.037 84 S CB -0.633 62.549 63.200 -0.030 0.000 0.956 84 S HN 0.423 nan 8.310 nan 0.000 0.428 85 L N 1.372 122.590 121.223 -0.008 0.000 2.017 85 L HA -0.056 4.284 4.340 0.000 0.000 0.208 85 L C -0.796 176.074 176.870 0.000 0.000 1.073 85 L CA 1.214 56.054 54.840 0.001 0.000 0.745 85 L CB -1.972 40.090 42.059 0.006 0.000 0.894 85 L HN 0.221 nan 8.230 nan 0.000 0.432 86 P HA -0.222 nan 4.420 nan 0.000 0.216 86 P C 1.431 178.728 177.300 -0.006 0.000 1.150 86 P CA 1.396 64.491 63.100 -0.007 0.000 0.843 86 P CB 0.024 31.716 31.700 -0.014 0.000 0.787 87 E N -0.115 120.079 120.200 -0.010 0.000 2.038 87 E HA -0.237 4.113 4.350 0.000 0.000 0.195 87 E C 1.930 178.544 176.600 0.024 0.000 1.000 87 E CA 1.505 57.901 56.400 -0.007 0.000 0.803 87 E CB -0.594 29.096 29.700 -0.016 0.000 0.750 87 E HN 0.068 nan 8.360 nan 0.000 0.448 88 A N 1.075 123.912 122.820 0.028 0.000 1.940 88 A HA -0.165 4.155 4.320 0.000 0.000 0.219 88 A C 2.203 179.805 177.584 0.030 0.000 1.176 88 A CA 1.436 53.495 52.037 0.038 0.000 0.631 88 A CB -0.643 18.373 19.000 0.026 0.000 0.814 88 A HN 0.375 nan 8.150 nan 0.000 0.446 89 I N -0.849 119.732 120.570 0.018 0.000 2.286 89 I HA -0.243 3.927 4.170 0.000 0.000 0.248 89 I C 2.568 178.695 176.117 0.016 0.000 1.115 89 I CA 1.741 63.049 61.300 0.013 0.000 1.392 89 I CB -0.262 37.742 38.000 0.006 0.000 1.065 89 I HN 0.518 nan 8.210 nan 0.000 0.418 90 E N 1.074 121.284 120.200 0.017 0.000 2.072 90 E HA -0.208 4.142 4.350 0.000 0.000 0.191 90 E C 2.298 178.921 176.600 0.039 0.000 0.985 90 E CA 1.185 57.596 56.400 0.019 0.000 0.801 90 E CB 0.012 29.716 29.700 0.006 0.000 0.750 90 E HN 0.472 nan 8.360 nan 0.000 0.452 91 A N 0.978 123.835 122.820 0.062 0.000 1.873 91 A HA -0.130 4.191 4.320 0.000 0.000 0.215 91 A C 2.179 179.801 177.584 0.063 0.000 1.186 91 A CA 0.983 53.080 52.037 0.099 0.000 0.616 91 A CB -0.636 18.460 19.000 0.160 0.000 0.823 91 A HN 0.279 nan 8.150 nan 0.000 0.442 92 L N -0.663 120.586 121.223 0.043 0.000 2.083 92 L HA -0.147 4.193 4.340 0.000 0.000 0.209 92 L C 2.697 179.579 176.870 0.020 0.000 1.083 92 L CA 1.729 56.584 54.840 0.025 0.000 0.752 92 L CB -0.717 41.352 42.059 0.017 0.000 0.899 92 L HN 0.355 nan 8.230 nan 0.000 0.433 93 T N -0.863 113.703 114.554 0.021 0.000 2.857 93 T HA -0.107 4.243 4.350 0.000 0.000 0.266 93 T C 1.800 176.511 174.700 0.018 0.000 1.048 93 T CA 1.056 63.165 62.100 0.015 0.000 1.139 93 T CB 0.039 68.915 68.868 0.012 0.000 0.874 93 T HN 0.297 nan 8.240 nan 0.000 0.455 94 K N 0.119 120.535 120.400 0.026 0.000 2.352 94 K HA 0.333 4.653 4.320 0.000 0.000 0.194 94 K C 0.968 177.587 176.600 0.031 0.000 1.038 94 K CA 0.359 56.662 56.287 0.028 0.000 1.023 94 K CB 0.791 33.311 32.500 0.032 0.000 0.840 94 K HN 0.328 nan 8.250 nan 0.000 0.519 95 G N 2.576 111.397 108.800 0.034 0.000 2.392 95 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 95 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 95 G C -0.911 174.007 174.900 0.030 0.000 1.097 95 G CA -0.347 44.768 45.100 0.025 0.000 0.840 95 G HN 0.223 nan 8.290 nan 0.000 0.492 96 D N 0.120 120.551 120.400 0.051 0.000 2.443 96 D HA 0.394 5.034 4.640 0.000 0.000 0.281 96 D C -1.049 175.247 176.300 -0.007 0.000 1.210 96 D CA -1.595 52.427 54.000 0.036 0.000 0.875 96 D CB 1.273 42.176 40.800 0.171 0.000 1.125 96 D HN 0.119 nan 8.370 nan 0.000 0.503 97 P HA -0.187 nan 4.420 nan 0.000 0.217 97 P C 1.376 178.628 177.300 -0.080 0.000 1.148 97 P CA 1.239 64.314 63.100 -0.042 0.000 0.828 97 P CB 0.178 31.850 31.700 -0.046 0.000 0.783 98 K N -1.292 118.986 120.400 -0.202 0.000 2.148 98 K HA -0.100 4.220 4.320 0.000 0.000 0.204 98 K C 1.497 177.976 176.600 -0.203 0.000 1.050 98 K CA 1.353 57.483 56.287 -0.260 0.000 0.942 98 K CB -0.943 31.315 32.500 -0.403 0.000 0.724 98 K HN 0.024 nan 8.250 nan 0.000 0.446 99 F N 1.711 121.658 119.950 -0.005 0.000 2.367 99 F HA 0.171 4.698 4.527 0.000 0.000 0.298 99 F C 2.629 178.424 175.800 -0.008 0.000 1.094 99 F CA 0.386 58.382 58.000 -0.006 0.000 1.409 99 F CB -0.593 38.404 39.000 -0.005 0.000 1.064 99 F HN 0.144 nan 8.300 nan 0.000 0.528 100 A N -0.215 122.687 122.820 0.137 0.000 1.898 100 A HA -0.191 4.129 4.320 0.000 0.000 0.216 100 A C 2.246 179.855 177.584 0.043 0.000 1.181 100 A CA 1.613 53.693 52.037 0.072 0.000 0.620 100 A CB -0.794 18.231 19.000 0.042 0.000 0.819 100 A HN 0.375 nan 8.150 nan 0.000 0.442 101 E N -0.138 120.074 120.200 0.019 0.000 2.058 101 E HA -0.259 4.091 4.350 0.000 0.000 0.194 101 E C 1.376 177.988 176.600 0.021 0.000 0.997 101 E CA 1.481 57.884 56.400 0.004 0.000 0.801 101 E CB -0.154 29.533 29.700 -0.022 0.000 0.746 101 E HN 0.521 nan 8.360 nan 0.000 0.450 102 D N -0.415 120.014 120.400 0.049 0.000 2.116 102 D HA -0.154 4.486 4.640 0.000 0.000 0.193 102 D C 1.825 178.156 176.300 0.052 0.000 0.998 102 D CA 1.456 55.497 54.000 0.068 0.000 0.836 102 D CB -0.809 40.076 40.800 0.142 0.000 0.951 102 D HN 0.379 nan 8.370 nan 0.000 0.449 103 G N 0.354 109.188 108.800 0.058 0.000 2.442 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 103 G C 1.529 176.437 174.900 0.013 0.000 1.141 103 G CA 0.653 45.772 45.100 0.031 0.000 0.763 103 G HN 0.144 nan 8.290 nan 0.000 0.554 104 M N 0.353 119.961 119.600 0.013 0.000 2.200 104 M HA 0.035 4.516 4.480 0.000 0.000 0.265 104 M C 2.725 179.024 176.300 -0.003 0.000 1.066 104 M CA 0.710 56.010 55.300 0.001 0.000 1.127 104 M CB -0.808 31.788 32.600 -0.005 0.000 1.379 104 M HN 0.113 nan 8.290 nan 0.000 0.420 105 V N 0.322 120.238 119.914 0.003 0.000 2.515 105 V HA -0.133 3.987 4.120 0.000 0.000 0.250 105 V C 2.646 178.744 176.094 0.007 0.000 1.058 105 V CA 1.821 64.125 62.300 0.005 0.000 1.064 105 V CB -1.729 30.099 31.823 0.009 0.000 0.675 105 V HN 0.543 nan 8.190 nan 0.000 0.461 106 G N 0.858 109.660 108.800 0.002 0.000 2.433 106 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 106 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 106 G C 1.841 176.725 174.900 -0.027 0.000 1.186 106 G CA 1.362 46.456 45.100 -0.011 0.000 0.779 106 G HN 0.640 nan 8.290 nan 0.000 0.543 107 S N 0.202 115.886 115.700 -0.026 0.000 2.428 107 S HA -0.060 4.410 4.470 0.000 0.000 0.230 107 S C 2.359 176.956 174.600 -0.004 0.000 1.014 107 S CA 1.504 59.681 58.200 -0.038 0.000 0.957 107 S CB -0.303 62.888 63.200 -0.015 0.000 0.784 107 S HN 0.327 nan 8.310 nan 0.000 0.499 108 S N 1.891 117.607 115.700 0.026 0.000 2.356 108 S HA 0.014 4.484 4.470 0.000 0.000 0.223 108 S C 2.035 176.730 174.600 0.159 0.000 1.032 108 S CA 1.429 59.694 58.200 0.108 0.000 1.005 108 S CB -1.150 62.077 63.200 0.044 0.000 0.867 108 S HN 0.698 nan 8.310 nan 0.000 0.449 109 G N 0.652 109.485 108.800 0.055 0.000 2.394 109 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 109 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 109 G C 1.125 175.992 174.900 -0.054 0.000 1.165 109 G CA 0.993 46.096 45.100 0.006 0.000 0.784 109 G HN 0.502 nan 8.290 nan 0.000 0.535 110 D N 1.245 121.601 120.400 -0.073 0.000 2.084 110 D HA -0.048 4.592 4.640 0.000 0.000 0.194 110 D C 2.840 179.038 176.300 -0.170 0.000 0.990 110 D CA 1.420 55.337 54.000 -0.139 0.000 0.826 110 D CB -0.646 40.031 40.800 -0.204 0.000 0.971 110 D HN 0.270 nan 8.370 nan 0.000 0.453 111 A N 0.663 123.405 122.820 -0.130 0.000 1.892 111 A HA -0.296 4.024 4.320 0.000 0.000 0.218 111 A C 2.142 179.698 177.584 -0.047 0.000 1.188 111 A CA 1.922 53.940 52.037 -0.031 0.000 0.631 111 A CB -0.762 18.301 19.000 0.104 0.000 0.822 111 A HN 0.233 nan 8.150 nan 0.000 0.447 112 Q N -1.130 118.599 119.800 -0.117 0.000 2.020 112 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 112 Q C 2.257 178.118 176.000 -0.232 0.000 0.982 112 Q CA 1.646 57.304 55.803 -0.240 0.000 0.838 112 Q CB -0.198 28.337 28.738 -0.338 0.000 0.899 112 Q HN 0.848 nan 8.270 nan 0.000 0.423 113 E N 0.064 120.112 120.200 -0.253 0.000 2.033 113 E HA -0.273 4.077 4.350 0.000 0.000 0.199 113 E C 2.196 178.377 176.600 -0.698 0.000 1.011 113 E CA 1.584 57.722 56.400 -0.438 0.000 0.815 113 E CB -0.305 29.187 29.700 -0.347 0.000 0.755 113 E HN 0.454 nan 8.360 nan 0.000 0.451 114 c N 1.042 119.418 118.600 -0.373 0.000 2.413 114 c HA -0.147 4.423 4.570 0.000 0.000 0.277 114 c C 2.706 176.847 174.090 0.084 0.000 1.265 114 c CA 1.647 57.939 56.329 -0.061 0.000 1.752 114 c CB -1.003 41.630 42.510 0.206 0.000 1.998 114 c HN 0.615 nan 8.230 nan 0.000 0.489 115 E N 0.908 121.103 120.200 -0.007 0.000 2.051 115 E HA -0.195 4.155 4.350 0.000 0.000 0.192 115 E C 1.989 178.618 176.600 0.049 0.000 0.991 115 E CA 1.946 58.341 56.400 -0.008 0.000 0.799 115 E CB -0.489 29.155 29.700 -0.093 0.000 0.748 115 E HN 0.763 nan 8.360 nan 0.000 0.449 116 E N -1.246 118.897 120.200 -0.094 0.000 2.418 116 E HA -0.121 4.229 4.350 0.000 0.000 0.197 116 E C 1.190 177.789 176.600 -0.002 0.000 1.026 116 E CA 0.188 56.545 56.400 -0.071 0.000 0.862 116 E CB -0.076 29.541 29.700 -0.138 0.000 0.799 116 E HN 0.381 nan 8.360 nan 0.000 0.518 117 Y N -0.399 119.901 120.300 -0.000 0.000 2.333 117 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 117 Y C 0.507 176.261 175.900 -0.243 0.000 1.144 117 Y CA 0.387 58.398 58.100 -0.149 0.000 1.228 117 Y CB -0.351 37.949 38.460 -0.267 0.000 0.985 117 Y HN -0.071 nan 8.280 nan 0.000 0.542 118 F N 1.262 121.240 119.950 0.047 0.000 2.420 118 F HA 0.266 4.793 4.527 0.000 0.000 0.352 118 F C 0.514 176.325 175.800 0.019 0.000 1.108 118 F CA -0.750 57.243 58.000 -0.012 0.000 1.162 118 F CB 0.494 39.407 39.000 -0.145 0.000 1.118 118 F HN -0.294 nan 8.300 nan 0.000 0.510 119 K N 1.461 121.976 120.400 0.192 0.000 2.110 119 K HA 0.588 4.908 4.320 0.000 0.000 0.263 119 K C 0.923 177.616 176.600 0.154 0.000 0.975 119 K CA -0.030 56.340 56.287 0.139 0.000 0.895 119 K CB 1.484 34.046 32.500 0.104 0.000 1.060 119 K HN 0.825 nan 8.250 nan 0.000 0.448 120 G N 0.653 109.516 108.800 0.105 0.000 2.336 120 G HA2 -0.352 3.608 3.960 0.000 0.000 0.233 120 G HA3 -0.352 3.608 3.960 0.000 0.000 0.233 120 G C 0.118 175.059 174.900 0.068 0.000 1.053 120 G CA 0.133 45.287 45.100 0.090 0.000 0.625 120 G HN 0.596 nan 8.290 nan 0.000 0.511 121 S N -1.134 114.616 115.700 0.082 0.000 3.867 121 S HA -0.169 4.301 4.470 0.000 0.000 0.334 121 S C -0.037 174.554 174.600 -0.016 0.000 1.069 121 S CA 2.014 60.239 58.200 0.041 0.000 0.977 121 S CB -1.102 62.113 63.200 0.025 0.000 0.889 121 S HN 1.408 nan 8.310 nan 0.000 0.484 122 K N 1.795 122.169 120.400 -0.044 0.000 2.740 122 K HA 0.383 4.704 4.320 0.000 0.000 0.246 122 K C 0.261 176.684 176.600 -0.295 0.000 1.021 122 K CA -0.035 56.169 56.287 -0.137 0.000 1.021 122 K CB 1.009 33.462 32.500 -0.078 0.000 1.233 122 K HN 0.326 nan 8.250 nan 0.000 0.497 123 S N 2.590 117.930 115.700 -0.600 0.000 2.596 123 S HA 0.220 4.690 4.470 0.000 0.000 0.260 123 S C -1.664 172.421 174.600 -0.858 0.000 1.336 123 S CA -0.775 56.653 58.200 -1.287 0.000 0.993 123 S CB 0.571 62.588 63.200 -1.971 0.000 0.923 123 S HN 0.446 nan 8.310 nan 0.000 0.567 124 P HA 0.100 nan 4.420 nan 0.000 0.226 124 P C 0.232 177.429 177.300 -0.171 0.000 1.153 124 P CA 0.741 63.631 63.100 -0.349 0.000 0.777 124 P CB -0.215 31.365 31.700 -0.200 0.000 0.794 125 F N -2.839 116.928 119.950 -0.304 0.000 2.818 125 F HA 0.470 4.997 4.527 0.000 0.000 0.369 125 F C 1.251 176.948 175.800 -0.172 0.000 1.327 125 F CA -0.766 57.118 58.000 -0.193 0.000 1.211 125 F CB -1.082 37.817 39.000 -0.168 0.000 1.036 125 F HN -0.256 nan 8.300 nan 0.000 0.510 126 S N 0.560 116.068 115.700 -0.320 0.000 2.370 126 S HA -0.199 4.272 4.470 0.000 0.000 0.226 126 S C 2.220 176.774 174.600 -0.076 0.000 1.033 126 S CA 1.047 59.096 58.200 -0.252 0.000 1.011 126 S CB -0.750 62.307 63.200 -0.238 0.000 0.852 126 S HN 0.575 nan 8.310 nan 0.000 0.457 127 A N 2.331 125.131 122.820 -0.033 0.000 1.892 127 A HA 0.008 4.328 4.320 0.000 0.000 0.218 127 A C 2.364 179.975 177.584 0.045 0.000 1.188 127 A CA 1.738 53.779 52.037 0.007 0.000 0.631 127 A CB -1.012 17.993 19.000 0.007 0.000 0.822 127 A HN 0.562 nan 8.150 nan 0.000 0.447 128 L N -0.428 120.843 121.223 0.081 0.000 2.083 128 L HA -0.205 4.135 4.340 0.000 0.000 0.209 128 L C 2.324 179.295 176.870 0.170 0.000 1.083 128 L CA 1.242 56.145 54.840 0.105 0.000 0.752 128 L CB -0.659 41.455 42.059 0.092 0.000 0.899 128 L HN 0.375 nan 8.230 nan 0.000 0.433 129 N N 0.328 119.153 118.700 0.209 0.000 2.142 129 N HA -0.115 4.625 4.740 0.000 0.000 0.186 129 N C 1.906 177.511 175.510 0.158 0.000 1.023 129 N CA 1.327 54.514 53.050 0.228 0.000 0.852 129 N CB -0.177 38.391 38.487 0.134 0.000 0.998 129 N HN 0.324 nan 8.380 nan 0.000 0.424 130 I N 0.952 121.580 120.570 0.098 0.000 2.315 130 I HA -0.192 3.978 4.170 0.000 0.000 0.248 130 I C 2.277 178.467 176.117 0.122 0.000 1.117 130 I CA 0.798 62.163 61.300 0.108 0.000 1.404 130 I CB -0.253 37.780 38.000 0.054 0.000 1.071 130 I HN 0.050 nan 8.210 nan 0.000 0.419 131 A N 0.459 123.334 122.820 0.091 0.000 1.877 131 A HA -0.147 4.173 4.320 0.000 0.000 0.216 131 A C 2.404 180.037 177.584 0.082 0.000 1.186 131 A CA 1.698 53.775 52.037 0.068 0.000 0.620 131 A CB -0.949 18.081 19.000 0.050 0.000 0.822 131 A HN 0.231 nan 8.150 nan 0.000 0.443 132 V N -0.425 119.566 119.914 0.129 0.000 2.515 132 V HA -0.234 3.886 4.120 0.000 0.000 0.250 132 V C 2.431 178.602 176.094 0.128 0.000 1.058 132 V CA 2.423 64.811 62.300 0.146 0.000 1.064 132 V CB -0.953 31.024 31.823 0.257 0.000 0.675 132 V HN 0.859 nan 8.190 nan 0.000 0.461 133 H N 0.740 119.839 119.070 0.049 0.000 2.307 133 H HA -0.097 4.459 4.556 0.000 0.000 0.303 133 H C 2.263 177.599 175.328 0.013 0.000 1.073 133 H CA 2.188 58.247 56.048 0.020 0.000 1.338 133 H CB 0.017 29.786 29.762 0.011 0.000 1.389 133 H HN 0.477 nan 8.280 nan 0.000 0.503 134 E N 0.099 120.247 120.200 -0.087 0.000 2.072 134 E HA -0.119 4.231 4.350 0.000 0.000 0.191 134 E C 2.400 178.934 176.600 -0.109 0.000 0.985 134 E CA 1.092 57.406 56.400 -0.143 0.000 0.801 134 E CB -0.006 29.679 29.700 -0.024 0.000 0.750 134 E HN 0.450 nan 8.360 nan 0.000 0.452 135 L N 0.702 121.895 121.223 -0.050 0.000 2.083 135 L HA -0.159 4.181 4.340 0.000 0.000 0.209 135 L C 2.475 179.316 176.870 -0.048 0.000 1.083 135 L CA 0.742 55.559 54.840 -0.037 0.000 0.752 135 L CB -0.232 41.822 42.059 -0.009 0.000 0.899 135 L HN 0.069 nan 8.230 nan 0.000 0.433 136 S N -0.458 115.208 115.700 -0.056 0.000 2.402 136 S HA -0.162 4.308 4.470 0.000 0.000 0.229 136 S C 1.456 176.005 174.600 -0.083 0.000 1.021 136 S CA 1.181 59.349 58.200 -0.054 0.000 0.974 136 S CB -0.185 62.993 63.200 -0.036 0.000 0.800 136 S HN 0.438 nan 8.310 nan 0.000 0.484 137 D N 1.012 121.324 120.400 -0.148 0.000 2.123 137 D HA -0.005 4.635 4.640 0.000 0.000 0.200 137 D C 2.058 178.309 176.300 -0.082 0.000 0.976 137 D CA 0.593 54.510 54.000 -0.139 0.000 0.831 137 D CB -0.479 40.187 40.800 -0.224 0.000 0.974 137 D HN 0.170 nan 8.370 nan 0.000 0.469 138 V N 1.145 121.014 119.914 -0.075 0.000 2.332 138 V HA -0.192 3.928 4.120 0.000 0.000 0.248 138 V C 2.543 178.615 176.094 -0.037 0.000 1.055 138 V CA 2.101 64.372 62.300 -0.047 0.000 1.038 138 V CB -1.046 30.749 31.823 -0.046 0.000 0.651 138 V HN 0.244 nan 8.190 nan 0.000 0.450 139 G N -0.448 108.329 108.800 -0.038 0.000 2.446 139 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 139 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 139 G C 1.730 176.617 174.900 -0.023 0.000 1.168 139 G CA 0.919 46.004 45.100 -0.026 0.000 0.771 139 G HN 0.425 nan 8.290 nan 0.000 0.551 140 R N 0.514 120.998 120.500 -0.028 0.000 2.094 140 R HA -0.058 4.282 4.340 0.000 0.000 0.239 140 R C 3.074 179.362 176.300 -0.020 0.000 1.137 140 R CA 1.433 57.519 56.100 -0.023 0.000 0.943 140 R CB -0.488 29.796 30.300 -0.027 0.000 0.850 140 R HN 0.350 nan 8.270 nan 0.000 0.433 141 A N 1.128 123.935 122.820 -0.021 0.000 1.892 141 A HA -0.199 4.121 4.320 0.000 0.000 0.218 141 A C 2.190 179.768 177.584 -0.011 0.000 1.188 141 A CA 1.594 53.623 52.037 -0.014 0.000 0.631 141 A CB -0.664 18.329 19.000 -0.011 0.000 0.822 141 A HN 0.249 nan 8.150 nan 0.000 0.447 142 I N -0.380 120.182 120.570 -0.013 0.000 2.208 142 I HA -0.219 3.951 4.170 0.000 0.000 0.245 142 I C 2.189 178.300 176.117 -0.011 0.000 1.097 142 I CA 1.242 62.536 61.300 -0.010 0.000 1.363 142 I CB -0.260 37.732 38.000 -0.013 0.000 1.051 142 I HN 0.167 nan 8.210 nan 0.000 0.413 143 V N 0.428 120.335 119.914 -0.013 0.000 2.719 143 V HA -0.128 3.992 4.120 0.000 0.000 0.252 143 V C 2.493 178.576 176.094 -0.019 0.000 1.065 143 V CA 1.096 63.388 62.300 -0.014 0.000 1.086 143 V CB -0.755 31.061 31.823 -0.013 0.000 0.700 143 V HN 0.335 nan 8.190 nan 0.000 0.467 144 R N 1.078 121.567 120.500 -0.018 0.000 2.117 144 R HA -0.156 4.184 4.340 0.000 0.000 0.243 144 R C 2.019 178.308 176.300 -0.018 0.000 1.143 144 R CA 1.365 57.454 56.100 -0.019 0.000 0.968 144 R CB -1.159 29.132 30.300 -0.015 0.000 0.863 144 R HN 0.586 nan 8.270 nan 0.000 0.444 145 N N 0.844 119.536 118.700 -0.013 0.000 2.205 145 N HA -0.149 4.591 4.740 0.000 0.000 0.186 145 N C 1.700 177.202 175.510 -0.013 0.000 1.015 145 N CA 0.997 54.041 53.050 -0.011 0.000 0.862 145 N CB -0.107 38.376 38.487 -0.006 0.000 0.986 145 N HN 0.266 nan 8.380 nan 0.000 0.429 146 L N 0.715 121.928 121.223 -0.016 0.000 2.591 146 L HA 0.151 4.491 4.340 0.000 0.000 0.228 146 L C 0.974 177.828 176.870 -0.027 0.000 1.133 146 L CA -0.044 54.785 54.840 -0.018 0.000 0.880 146 L CB -0.068 41.981 42.059 -0.017 0.000 1.033 146 L HN 0.012 nan 8.230 nan 0.000 0.450 147 L N 0.000 121.205 121.223 -0.030 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 147 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502