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_J 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 0.000 175.526 175.510 0.026 0.000 1.280 2 N CA 0.000 53.065 53.050 0.024 0.000 0.885 2 N CB 0.000 38.506 38.487 0.031 0.000 1.341 3 L N 0.452 121.685 121.223 0.017 0.000 2.083 3 L HA 0.103 4.443 4.340 -0.000 0.000 0.209 3 L C 1.662 178.544 176.870 0.020 0.000 1.083 3 L CA 1.548 56.397 54.840 0.016 0.000 0.752 3 L CB -0.302 41.763 42.059 0.009 0.000 0.899 3 L HN 0.110 nan 8.230 nan 0.000 0.433 4 V N -0.121 119.802 119.914 0.015 0.000 2.295 4 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 4 V C 2.598 178.712 176.094 0.034 0.000 1.049 4 V CA 2.079 64.384 62.300 0.007 0.000 1.024 4 V CB -0.606 31.209 31.823 -0.012 0.000 0.648 4 V HN 0.618 nan 8.190 nan 0.000 0.447 5 E N 0.346 120.583 120.200 0.062 0.000 2.077 5 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 5 E C 2.243 178.945 176.600 0.170 0.000 0.989 5 E CA 2.031 58.522 56.400 0.151 0.000 0.800 5 E CB -0.132 29.648 29.700 0.134 0.000 0.746 5 E HN 0.800 nan 8.360 nan 0.000 0.452 6 T N -2.314 112.294 114.554 0.089 0.000 2.951 6 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 6 T C 1.932 176.669 174.700 0.061 0.000 1.073 6 T CA 1.359 63.496 62.100 0.063 0.000 1.134 6 T CB -0.439 68.449 68.868 0.033 0.000 0.884 6 T HN 0.019 nan 8.240 nan 0.000 0.479 7 T N 1.241 115.828 114.554 0.055 0.000 2.777 7 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 7 T C 2.240 176.978 174.700 0.064 0.000 1.040 7 T CA 1.264 63.390 62.100 0.042 0.000 1.141 7 T CB -0.817 68.064 68.868 0.022 0.000 0.868 7 T HN 0.494 nan 8.240 nan 0.000 0.444 8 c N 1.291 119.950 118.600 0.098 0.000 2.450 8 c HA 0.068 4.638 4.570 -0.000 0.000 0.279 8 c C 2.688 176.957 174.090 0.299 0.000 1.335 8 c CA 0.074 56.483 56.329 0.133 0.000 1.749 8 c CB -0.758 41.747 42.510 -0.008 0.000 1.963 8 c HN 0.569 nan 8.230 nan 0.000 0.501 9 K N 0.988 121.569 120.400 0.301 0.000 2.107 9 K HA -0.190 4.130 4.320 -0.000 0.000 0.211 9 K C 0.523 177.164 176.600 0.067 0.000 1.049 9 K CA 1.690 58.045 56.287 0.113 0.000 0.927 9 K CB -0.375 32.134 32.500 0.015 0.000 0.714 9 K HN 0.634 nan 8.250 nan 0.000 0.452 10 N N 0.889 119.626 118.700 0.061 0.000 2.758 10 N HA 0.006 4.746 4.740 -0.000 0.000 0.293 10 N C -0.907 174.623 175.510 0.032 0.000 1.273 10 N CA -0.170 52.899 53.050 0.032 0.000 1.022 10 N CB 0.779 39.278 38.487 0.019 0.000 1.334 10 N HN 0.189 nan 8.380 nan 0.000 0.519 11 T N -4.176 110.407 114.554 0.048 0.000 2.865 11 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 11 T C -2.260 172.458 174.700 0.030 0.000 1.119 11 T CA -1.753 60.365 62.100 0.030 0.000 1.007 11 T CB 1.847 70.732 68.868 0.028 0.000 1.225 11 T HN -0.252 nan 8.240 nan 0.000 0.515 12 P HA 0.219 nan 4.420 nan 0.000 0.242 12 P C -0.160 177.150 177.300 0.016 0.000 1.197 12 P CA 0.430 63.532 63.100 0.004 0.000 0.765 12 P CB 0.082 31.768 31.700 -0.022 0.000 0.936 13 N N -0.959 117.759 118.700 0.030 0.000 2.701 13 N HA 0.009 4.749 4.740 -0.000 0.000 0.258 13 N C -0.044 175.508 175.510 0.070 0.000 1.262 13 N CA -0.496 52.580 53.050 0.042 0.000 0.780 13 N CB 0.221 38.709 38.487 0.003 0.000 1.380 13 N HN -0.226 nan 8.380 nan 0.000 0.548 14 Y N 2.946 123.237 120.300 -0.015 0.000 2.097 14 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 14 Y C 1.848 177.741 175.900 -0.011 0.000 1.152 14 Y CA 2.051 60.143 58.100 -0.012 0.000 1.136 14 Y CB 0.309 38.763 38.460 -0.010 0.000 0.975 14 Y HN 0.495 nan 8.280 nan 0.000 0.498 15 Q N -0.242 119.522 119.800 -0.060 0.000 2.050 15 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 15 Q C 2.392 178.306 176.000 -0.144 0.000 0.980 15 Q CA 1.573 57.288 55.803 -0.146 0.000 0.840 15 Q CB -1.051 27.680 28.738 -0.011 0.000 0.898 15 Q HN 0.536 nan 8.270 nan 0.000 0.424 16 L N 0.706 121.883 121.223 -0.078 0.000 2.012 16 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 16 L C 2.567 179.383 176.870 -0.089 0.000 1.073 16 L CA 1.892 56.692 54.840 -0.066 0.000 0.748 16 L CB -1.067 40.969 42.059 -0.039 0.000 0.891 16 L HN 0.385 nan 8.230 nan 0.000 0.431 17 c N -1.156 117.380 118.600 -0.107 0.000 2.413 17 c HA -0.157 4.413 4.570 -0.000 0.000 0.277 17 c C 2.718 176.715 174.090 -0.155 0.000 1.265 17 c CA 1.016 57.278 56.329 -0.111 0.000 1.752 17 c CB -1.109 41.344 42.510 -0.094 0.000 1.998 17 c HN 0.619 nan 8.230 nan 0.000 0.489 18 L N 1.206 122.277 121.223 -0.253 0.000 2.005 18 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 18 L C 2.632 179.414 176.870 -0.146 0.000 1.072 18 L CA 1.879 56.566 54.840 -0.256 0.000 0.744 18 L CB -0.880 40.935 42.059 -0.407 0.000 0.895 18 L HN 0.312 nan 8.230 nan 0.000 0.433 19 K N -1.247 119.080 120.400 -0.122 0.000 2.015 19 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 19 K C 1.894 178.458 176.600 -0.061 0.000 1.052 19 K CA 2.313 58.554 56.287 -0.076 0.000 0.937 19 K CB -0.555 31.910 32.500 -0.059 0.000 0.719 19 K HN 0.388 nan 8.250 nan 0.000 0.446 20 T N 2.024 116.541 114.554 -0.061 0.000 2.674 20 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 20 T C 1.943 176.617 174.700 -0.043 0.000 1.039 20 T CA 1.181 63.254 62.100 -0.045 0.000 1.150 20 T CB -0.237 68.606 68.868 -0.042 0.000 0.864 20 T HN 0.119 nan 8.240 nan 0.000 0.427 21 L N 0.385 121.576 121.223 -0.053 0.000 2.093 21 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 21 L C 2.325 179.171 176.870 -0.039 0.000 1.085 21 L CA 1.044 55.858 54.840 -0.044 0.000 0.755 21 L CB -0.530 41.499 42.059 -0.049 0.000 0.904 21 L HN 0.260 nan 8.230 nan 0.000 0.435 22 L N -1.246 119.948 121.223 -0.047 0.000 2.552 22 L HA -0.041 4.299 4.340 -0.000 0.000 0.227 22 L C 2.162 179.014 176.870 -0.030 0.000 1.146 22 L CA 0.221 55.038 54.840 -0.038 0.000 0.858 22 L CB -0.232 41.800 42.059 -0.045 0.000 0.969 22 L HN 0.123 nan 8.230 nan 0.000 0.451 23 S N -1.406 114.276 115.700 -0.030 0.000 2.562 23 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 23 S C 0.465 175.054 174.600 -0.019 0.000 0.975 23 S CA 0.297 58.483 58.200 -0.023 0.000 0.918 23 S CB -0.154 63.032 63.200 -0.023 0.000 0.772 23 S HN 0.299 nan 8.310 nan 0.000 0.531 24 D N 0.935 121.324 120.400 -0.019 0.000 2.408 24 D HA 0.266 4.906 4.640 -0.000 0.000 0.243 24 D C 0.377 176.668 176.300 -0.014 0.000 1.075 24 D CA -0.359 53.632 54.000 -0.015 0.000 0.832 24 D CB 1.108 41.899 40.800 -0.015 0.000 1.162 24 D HN -0.101 nan 8.370 nan 0.000 0.515 25 K N 2.091 122.485 120.400 -0.011 0.000 2.280 25 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 25 K C 1.709 178.304 176.600 -0.008 0.000 1.047 25 K CA 0.600 56.881 56.287 -0.010 0.000 0.942 25 K CB 0.371 32.867 32.500 -0.008 0.000 0.739 25 K HN 0.319 nan 8.250 nan 0.000 0.457 26 R N 0.551 121.046 120.500 -0.008 0.000 2.159 26 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 26 R C 2.410 178.706 176.300 -0.007 0.000 1.131 26 R CA 1.655 57.751 56.100 -0.007 0.000 0.982 26 R CB -0.293 30.003 30.300 -0.006 0.000 0.868 26 R HN 0.244 nan 8.270 nan 0.000 0.453 27 S N 0.141 115.835 115.700 -0.010 0.000 2.481 27 S HA 0.001 4.470 4.470 -0.000 0.000 0.231 27 S C 2.100 176.695 174.600 -0.009 0.000 0.996 27 S CA 0.664 58.857 58.200 -0.011 0.000 0.942 27 S CB 0.128 63.318 63.200 -0.017 0.000 0.768 27 S HN 0.339 nan 8.310 nan 0.000 0.520 28 A N 2.196 125.011 122.820 -0.008 0.000 1.883 28 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 28 A C 2.436 180.018 177.584 -0.004 0.000 1.186 28 A CA 2.096 54.130 52.037 -0.006 0.000 0.624 28 A CB -1.209 17.788 19.000 -0.005 0.000 0.822 28 A HN 0.832 nan 8.150 nan 0.000 0.444 29 T N -3.950 110.602 114.554 -0.003 0.000 3.043 29 T HA 0.439 4.789 4.350 -0.000 0.000 0.272 29 T C 0.843 175.542 174.700 -0.002 0.000 0.990 29 T CA 0.473 62.572 62.100 -0.002 0.000 0.897 29 T CB -0.054 68.813 68.868 -0.002 0.000 1.111 29 T HN 0.546 nan 8.240 nan 0.000 0.529 30 G N 2.281 111.079 108.800 -0.003 0.000 2.544 30 G HA2 0.448 4.408 3.960 -0.000 0.000 0.242 30 G HA3 0.448 4.408 3.960 -0.000 0.000 0.242 30 G C -0.243 174.656 174.900 -0.002 0.000 1.247 30 G CA -0.321 44.777 45.100 -0.002 0.000 0.840 30 G HN 0.519 nan 8.290 nan 0.000 0.578 31 D N -0.105 120.294 120.400 -0.001 0.000 2.506 31 D HA 0.150 4.790 4.640 -0.000 0.000 0.272 31 D C 1.626 177.926 176.300 -0.001 0.000 1.214 31 D CA -0.916 53.084 54.000 -0.000 0.000 1.067 31 D CB 0.637 41.437 40.800 0.000 0.000 1.117 31 D HN 0.217 nan 8.370 nan 0.000 0.578 32 I N -0.606 119.964 120.570 -0.000 0.000 2.361 32 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 32 I C 1.952 178.068 176.117 -0.001 0.000 1.133 32 I CA 1.288 62.587 61.300 -0.001 0.000 1.413 32 I CB -0.476 37.524 38.000 -0.000 0.000 1.073 32 I HN 0.417 nan 8.210 nan 0.000 0.424 33 T N 0.022 114.576 114.554 -0.000 0.000 2.746 33 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 33 T C 1.925 176.626 174.700 0.001 0.000 1.039 33 T CA 1.983 64.084 62.100 0.001 0.000 1.142 33 T CB -0.361 68.508 68.868 0.003 0.000 0.866 33 T HN 0.364 nan 8.240 nan 0.000 0.444 34 T N 2.640 117.194 114.554 -0.000 0.000 2.746 34 T HA 0.049 4.398 4.350 -0.000 0.000 0.267 34 T C 1.991 176.689 174.700 -0.004 0.000 1.039 34 T CA 0.836 62.936 62.100 -0.001 0.000 1.142 34 T CB -0.455 68.412 68.868 -0.002 0.000 0.866 34 T HN 0.266 nan 8.240 nan 0.000 0.444 35 L N 0.778 121.998 121.223 -0.005 0.000 2.083 35 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 35 L C 3.079 179.945 176.870 -0.008 0.000 1.083 35 L CA 1.207 56.042 54.840 -0.008 0.000 0.752 35 L CB -0.755 41.300 42.059 -0.008 0.000 0.899 35 L HN 0.251 nan 8.230 nan 0.000 0.433 36 A N 0.222 123.039 122.820 -0.005 0.000 1.933 36 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 36 A C 2.264 179.847 177.584 -0.001 0.000 1.175 36 A CA 1.288 53.323 52.037 -0.003 0.000 0.628 36 A CB -0.634 18.365 19.000 -0.001 0.000 0.814 36 A HN 0.349 nan 8.150 nan 0.000 0.444 37 L N -0.550 120.673 121.223 -0.000 0.000 2.083 37 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 37 L C 2.402 179.271 176.870 -0.002 0.000 1.083 37 L CA 1.098 55.939 54.840 0.001 0.000 0.752 37 L CB -0.443 41.617 42.059 0.002 0.000 0.899 37 L HN 0.395 nan 8.230 nan 0.000 0.433 38 I N -1.162 119.405 120.570 -0.005 0.000 2.252 38 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 38 I C 2.487 178.598 176.117 -0.009 0.000 1.102 38 I CA 1.121 62.416 61.300 -0.008 0.000 1.385 38 I CB -0.126 37.866 38.000 -0.012 0.000 1.064 38 I HN 0.281 nan 8.210 nan 0.000 0.414 39 M N 0.307 119.902 119.600 -0.009 0.000 2.296 39 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 39 M C 1.992 178.289 176.300 -0.004 0.000 1.064 39 M CA 1.567 56.861 55.300 -0.010 0.000 1.109 39 M CB -0.192 32.400 32.600 -0.013 0.000 1.396 39 M HN -0.017 nan 8.290 nan 0.000 0.430 40 V N -0.223 119.691 119.914 0.000 0.000 2.358 40 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 40 V C 1.850 177.948 176.094 0.006 0.000 1.047 40 V CA 1.809 64.112 62.300 0.005 0.000 1.035 40 V CB -0.876 30.951 31.823 0.007 0.000 0.658 40 V HN 0.344 nan 8.190 nan 0.000 0.452 41 D N 0.448 120.850 120.400 0.002 0.000 2.178 41 D HA -0.113 4.526 4.640 -0.000 0.000 0.201 41 D C 2.198 178.498 176.300 0.000 0.000 0.980 41 D CA 1.548 55.548 54.000 0.001 0.000 0.842 41 D CB -0.207 40.592 40.800 -0.003 0.000 0.948 41 D HN 0.431 nan 8.370 nan 0.000 0.472 42 A N 0.285 123.104 122.820 -0.001 0.000 1.898 42 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 42 A C 2.319 179.908 177.584 0.008 0.000 1.181 42 A CA 0.858 52.894 52.037 -0.001 0.000 0.620 42 A CB -0.569 18.426 19.000 -0.007 0.000 0.819 42 A HN 0.215 nan 8.150 nan 0.000 0.442 43 I N -0.633 119.947 120.570 0.015 0.000 2.353 43 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 43 I C 2.431 178.574 176.117 0.043 0.000 1.119 43 I CA 1.618 62.939 61.300 0.034 0.000 1.417 43 I CB -0.175 37.846 38.000 0.035 0.000 1.078 43 I HN 0.343 nan 8.210 nan 0.000 0.421 44 K N 1.626 122.043 120.400 0.028 0.000 2.057 44 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 44 K C 2.207 178.813 176.600 0.011 0.000 1.049 44 K CA 1.534 57.835 56.287 0.024 0.000 0.931 44 K CB -0.131 32.377 32.500 0.013 0.000 0.714 44 K HN 0.283 nan 8.250 nan 0.000 0.440 45 A N 1.367 124.189 122.820 0.003 0.000 1.933 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 45 A C 1.875 179.449 177.584 -0.018 0.000 1.175 45 A CA 1.478 53.510 52.037 -0.010 0.000 0.628 45 A CB -0.285 18.710 19.000 -0.009 0.000 0.814 45 A HN 0.197 nan 8.150 nan 0.000 0.444 46 K N -0.376 120.022 120.400 -0.004 0.000 2.116 46 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 46 K C 2.268 178.840 176.600 -0.046 0.000 1.052 46 K CA 1.138 57.419 56.287 -0.011 0.000 0.952 46 K CB -0.716 31.800 32.500 0.027 0.000 0.729 46 K HN 0.412 nan 8.250 nan 0.000 0.446 47 A N 2.285 125.111 122.820 0.009 0.000 1.933 47 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 47 A C 1.914 179.419 177.584 -0.132 0.000 1.175 47 A CA 1.559 53.600 52.037 0.006 0.000 0.628 47 A CB -0.467 18.660 19.000 0.212 0.000 0.814 47 A HN 0.244 nan 8.150 nan 0.000 0.444 48 N N 0.054 118.710 118.700 -0.073 0.000 2.104 48 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 48 N C 1.906 177.329 175.510 -0.146 0.000 1.024 48 N CA 1.736 54.733 53.050 -0.088 0.000 0.853 48 N CB -0.451 38.005 38.487 -0.052 0.000 1.008 48 N HN 0.682 nan 8.380 nan 0.000 0.424 49 Q N 0.029 119.740 119.800 -0.149 0.000 2.079 49 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 49 Q C 2.091 177.927 176.000 -0.274 0.000 0.974 49 Q CA 1.345 57.050 55.803 -0.164 0.000 0.840 49 Q CB -0.126 28.546 28.738 -0.109 0.000 0.898 49 Q HN 0.389 nan 8.270 nan 0.000 0.430 50 A N 1.382 123.953 122.820 -0.414 0.000 1.877 50 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 50 A C 2.343 179.486 177.584 -0.735 0.000 1.186 50 A CA 1.611 53.220 52.037 -0.713 0.000 0.620 50 A CB -0.908 17.380 19.000 -1.187 0.000 0.822 50 A HN 0.395 nan 8.150 nan 0.000 0.443 51 A N -0.410 122.065 122.820 -0.574 0.000 1.859 51 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 51 A C 2.249 179.691 177.584 -0.236 0.000 1.198 51 A CA 2.296 54.153 52.037 -0.300 0.000 0.629 51 A CB -1.210 17.701 19.000 -0.149 0.000 0.830 51 A HN 0.526 nan 8.150 nan 0.000 0.446 52 V N -0.340 119.447 119.914 -0.211 0.000 2.343 52 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 52 V C 2.674 178.661 176.094 -0.177 0.000 1.051 52 V CA 2.394 64.598 62.300 -0.160 0.000 1.036 52 V CB -1.368 30.380 31.823 -0.125 0.000 0.654 52 V HN 0.629 nan 8.190 nan 0.000 0.451 53 T N 0.140 114.545 114.554 -0.247 0.000 2.867 53 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 53 T C 1.815 176.335 174.700 -0.300 0.000 1.057 53 T CA 1.354 63.305 62.100 -0.249 0.000 1.136 53 T CB -0.226 68.470 68.868 -0.287 0.000 0.874 53 T HN 0.351 nan 8.240 nan 0.000 0.466 54 I N 0.807 121.118 120.570 -0.432 0.000 2.353 54 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 54 I C 2.733 178.809 176.117 -0.069 0.000 1.119 54 I CA 0.738 61.856 61.300 -0.302 0.000 1.417 54 I CB -0.263 37.560 38.000 -0.294 0.000 1.078 54 I HN 0.208 nan 8.210 nan 0.000 0.421 55 S N 0.589 116.247 115.700 -0.071 0.000 2.368 55 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 55 S C 2.119 176.743 174.600 0.040 0.000 1.030 55 S CA 1.291 59.490 58.200 -0.002 0.000 0.999 55 S CB -0.064 63.082 63.200 -0.090 0.000 0.844 55 S HN 0.247 nan 8.310 nan 0.000 0.459 56 K N 0.630 121.023 120.400 -0.011 0.000 2.015 56 K HA -0.132 4.188 4.320 -0.000 0.000 0.216 56 K C 2.112 178.786 176.600 0.122 0.000 1.052 56 K CA 1.737 58.045 56.287 0.036 0.000 0.937 56 K CB -0.707 31.802 32.500 0.014 0.000 0.719 56 K HN 0.412 nan 8.250 nan 0.000 0.446 57 L N 0.437 121.737 121.223 0.130 0.000 2.131 57 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 57 L C 2.595 179.605 176.870 0.232 0.000 1.092 57 L CA 1.180 56.151 54.840 0.219 0.000 0.759 57 L CB -0.341 41.876 42.059 0.263 0.000 0.903 57 L HN 0.180 nan 8.230 nan 0.000 0.435 58 R N -0.827 119.798 120.500 0.208 0.000 2.075 58 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 58 R C 1.093 177.472 176.300 0.133 0.000 1.126 58 R CA 0.974 57.183 56.100 0.181 0.000 0.963 58 R CB -0.330 30.082 30.300 0.186 0.000 0.858 58 R HN 0.355 nan 8.270 nan 0.000 0.435 59 H N -0.535 118.570 119.070 0.059 0.000 2.930 59 H HA 0.202 4.758 4.556 -0.000 0.000 0.307 59 H C -0.300 175.059 175.328 0.051 0.000 1.247 59 H CA 0.113 56.188 56.048 0.045 0.000 1.181 59 H CB 0.329 30.109 29.762 0.030 0.000 1.390 59 H HN -0.023 nan 8.280 nan 0.000 0.549 60 S N 0.562 116.344 115.700 0.137 0.000 3.022 60 S HA 0.045 4.515 4.470 -0.000 0.000 0.247 60 S C -0.393 174.258 174.600 0.085 0.000 0.845 60 S CA -0.769 57.498 58.200 0.111 0.000 1.104 60 S CB -0.101 63.178 63.200 0.130 0.000 1.228 60 S HN 0.600 nan 8.310 nan 0.000 0.532 61 N N 2.743 121.478 118.700 0.059 0.000 2.641 61 N HA -0.099 4.641 4.740 -0.000 0.000 0.267 61 N C -2.819 172.715 175.510 0.041 0.000 1.087 61 N CA 0.529 53.599 53.050 0.034 0.000 0.731 61 N CB -0.644 37.850 38.487 0.012 0.000 0.886 61 N HN 0.381 nan 8.380 nan 0.000 0.547 62 P HA 0.323 nan 4.420 nan 0.000 0.278 62 P C -2.344 174.955 177.300 -0.002 0.000 1.238 62 P CA -1.002 62.175 63.100 0.128 0.000 0.794 62 P CB 0.161 32.056 31.700 0.325 0.000 0.955 63 P HA -0.034 nan 4.420 nan 0.000 0.266 63 P C 0.972 178.225 177.300 -0.079 0.000 1.193 63 P CA 0.190 63.148 63.100 -0.237 0.000 0.770 63 P CB 0.201 31.562 31.700 -0.565 0.000 0.836 64 A N 3.466 126.250 122.820 -0.059 0.000 1.915 64 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 64 A C 2.052 179.650 177.584 0.023 0.000 1.198 64 A CA 2.452 54.481 52.037 -0.014 0.000 0.647 64 A CB -1.696 17.289 19.000 -0.024 0.000 0.825 64 A HN 0.588 nan 8.150 nan 0.000 0.456 65 A N -3.084 119.753 122.820 0.027 0.000 2.239 65 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 65 A C 1.587 179.329 177.584 0.263 0.000 1.171 65 A CA 1.073 53.171 52.037 0.102 0.000 0.768 65 A CB -0.569 18.496 19.000 0.108 0.000 0.790 65 A HN 0.743 nan 8.150 nan 0.000 0.478 66 W N -0.348 120.922 121.300 -0.050 0.000 2.792 66 W HA 0.243 4.903 4.660 -0.000 0.000 0.262 66 W C 1.839 178.316 176.519 -0.071 0.000 1.212 66 W CA -0.127 57.181 57.345 -0.061 0.000 1.433 66 W CB -0.337 29.180 29.460 0.094 0.000 1.004 66 W HN 0.215 nan 8.180 nan 0.000 0.608 67 K N 0.106 120.614 120.400 0.180 0.000 2.034 67 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 67 K C 2.194 178.794 176.600 -0.000 0.000 1.051 67 K CA 1.947 58.284 56.287 0.084 0.000 0.931 67 K CB -0.931 31.595 32.500 0.043 0.000 0.715 67 K HN 0.194 nan 8.250 nan 0.000 0.446 68 G N 1.583 110.349 108.800 -0.058 0.000 2.433 68 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 68 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 68 G C -1.049 173.687 174.900 -0.272 0.000 1.186 68 G CA 0.614 45.624 45.100 -0.150 0.000 0.779 68 G HN 0.239 nan 8.290 nan 0.000 0.543 69 P HA -0.058 nan 4.420 nan 0.000 0.215 69 P C 1.964 179.167 177.300 -0.162 0.000 1.153 69 P CA 0.582 63.395 63.100 -0.478 0.000 0.853 69 P CB -0.054 31.178 31.700 -0.779 0.000 0.788 70 L N 0.256 121.453 121.223 -0.044 0.000 2.017 70 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 70 L C 2.470 179.407 176.870 0.112 0.000 1.073 70 L CA 2.038 56.957 54.840 0.131 0.000 0.745 70 L CB -1.489 40.673 42.059 0.172 0.000 0.894 70 L HN 0.043 nan 8.230 nan 0.000 0.432 71 K N -1.236 119.189 120.400 0.043 0.000 2.057 71 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 71 K C 1.829 178.475 176.600 0.077 0.000 1.049 71 K CA 1.772 58.088 56.287 0.047 0.000 0.931 71 K CB -0.422 32.075 32.500 -0.004 0.000 0.714 71 K HN 0.169 nan 8.250 nan 0.000 0.440 72 N N 0.849 119.554 118.700 0.009 0.000 2.166 72 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 72 N C 1.689 177.359 175.510 0.267 0.000 1.019 72 N CA 1.379 54.474 53.050 0.074 0.000 0.856 72 N CB -0.706 37.640 38.487 -0.234 0.000 0.993 72 N HN 0.292 nan 8.380 nan 0.000 0.426 73 c N 0.423 119.203 118.600 0.299 0.000 2.446 73 c HA 0.079 4.649 4.570 -0.000 0.000 0.277 73 c C 2.809 177.116 174.090 0.362 0.000 1.275 73 c CA 0.542 57.114 56.329 0.405 0.000 1.727 73 c CB -1.260 41.588 42.510 0.564 0.000 2.010 73 c HN 0.497 nan 8.230 nan 0.000 0.486 74 A N -0.230 122.756 122.820 0.278 0.000 1.892 74 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 74 A C 2.019 179.762 177.584 0.265 0.000 1.188 74 A CA 1.956 54.134 52.037 0.236 0.000 0.631 74 A CB -0.988 18.118 19.000 0.176 0.000 0.822 74 A HN 0.611 nan 8.150 nan 0.000 0.447 75 F N 0.581 120.591 119.950 0.100 0.000 2.186 75 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 75 F C 2.635 178.467 175.800 0.054 0.000 1.090 75 F CA 1.485 59.526 58.000 0.069 0.000 1.307 75 F CB 0.030 39.060 39.000 0.049 0.000 1.019 75 F HN 0.213 nan 8.300 nan 0.000 0.489 76 S N -0.498 115.220 115.700 0.031 0.000 2.356 76 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 76 S C 1.613 176.050 174.600 -0.271 0.000 1.032 76 S CA 1.479 59.576 58.200 -0.172 0.000 1.005 76 S CB -0.557 62.552 63.200 -0.151 0.000 0.867 76 S HN 0.450 nan 8.310 nan 0.000 0.449 77 Y N 1.565 121.859 120.300 -0.010 0.000 2.373 77 Y HA 0.076 4.626 4.550 -0.000 0.000 0.293 77 Y C 2.309 178.174 175.900 -0.058 0.000 1.129 77 Y CA 0.714 58.798 58.100 -0.025 0.000 1.226 77 Y CB -0.193 38.261 38.460 -0.010 0.000 1.000 77 Y HN 0.127 nan 8.280 nan 0.000 0.549 78 K N 0.102 120.535 120.400 0.056 0.000 2.057 78 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 78 K C 1.863 178.393 176.600 -0.116 0.000 1.049 78 K CA 1.653 57.935 56.287 -0.008 0.000 0.931 78 K CB -0.268 32.255 32.500 0.037 0.000 0.714 78 K HN 0.160 nan 8.250 nan 0.000 0.440 79 V N 1.561 121.304 119.914 -0.285 0.000 2.427 79 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 79 V C 2.285 178.287 176.094 -0.154 0.000 1.051 79 V CA 1.447 63.571 62.300 -0.294 0.000 1.048 79 V CB -0.296 31.246 31.823 -0.468 0.000 0.666 79 V HN 0.306 nan 8.190 nan 0.000 0.456 80 I N -0.355 120.140 120.570 -0.125 0.000 2.179 80 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 80 I C 2.276 178.387 176.117 -0.011 0.000 1.088 80 I CA 1.728 62.993 61.300 -0.058 0.000 1.357 80 I CB -0.232 37.747 38.000 -0.036 0.000 1.051 80 I HN 0.255 nan 8.210 nan 0.000 0.409 81 L N -0.528 120.703 121.223 0.013 0.000 2.179 81 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 81 L C 2.372 179.241 176.870 -0.001 0.000 1.096 81 L CA 1.228 56.080 54.840 0.020 0.000 0.779 81 L CB -0.653 41.428 42.059 0.038 0.000 0.922 81 L HN 0.219 nan 8.230 nan 0.000 0.443 82 T N -0.884 113.659 114.554 -0.018 0.000 3.044 82 T HA 0.155 4.505 4.350 -0.000 0.000 0.255 82 T C 1.620 176.304 174.700 -0.027 0.000 1.073 82 T CA 0.961 63.050 62.100 -0.019 0.000 1.125 82 T CB 0.452 69.310 68.868 -0.017 0.000 0.908 82 T HN 0.376 nan 8.240 nan 0.000 0.480 83 A N 0.649 123.443 122.820 -0.043 0.000 2.042 83 A HA 0.325 4.645 4.320 -0.000 0.000 0.207 83 A C 2.365 179.929 177.584 -0.033 0.000 1.598 83 A CA 0.561 52.572 52.037 -0.044 0.000 0.818 83 A CB -0.531 18.431 19.000 -0.062 0.000 1.169 83 A HN 0.291 nan 8.150 nan 0.000 0.548 84 S N 0.792 116.470 115.700 -0.037 0.000 2.348 84 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 84 S C 1.892 176.489 174.600 -0.004 0.000 1.033 84 S CA 1.692 59.880 58.200 -0.020 0.000 1.010 84 S CB -0.588 62.596 63.200 -0.027 0.000 0.891 84 S HN 0.411 nan 8.310 nan 0.000 0.442 85 L N 1.235 122.457 121.223 -0.002 0.000 2.056 85 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 85 L C -0.857 176.017 176.870 0.006 0.000 1.078 85 L CA 1.048 55.892 54.840 0.007 0.000 0.749 85 L CB -1.793 40.273 42.059 0.012 0.000 0.901 85 L HN 0.220 nan 8.230 nan 0.000 0.433 86 P HA -0.197 nan 4.420 nan 0.000 0.217 86 P C 1.406 178.705 177.300 -0.001 0.000 1.150 86 P CA 1.235 64.333 63.100 -0.002 0.000 0.832 86 P CB 0.051 31.747 31.700 -0.007 0.000 0.787 87 E N 0.043 120.241 120.200 -0.004 0.000 2.058 87 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 87 E C 1.888 178.505 176.600 0.028 0.000 0.997 87 E CA 1.413 57.812 56.400 -0.001 0.000 0.801 87 E CB -0.522 29.174 29.700 -0.007 0.000 0.746 87 E HN 0.066 nan 8.360 nan 0.000 0.450 88 A N 1.137 123.976 122.820 0.031 0.000 1.902 88 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 88 A C 2.198 179.801 177.584 0.033 0.000 1.181 88 A CA 1.427 53.489 52.037 0.041 0.000 0.623 88 A CB -0.642 18.375 19.000 0.029 0.000 0.818 88 A HN 0.352 nan 8.150 nan 0.000 0.443 89 I N -0.723 119.859 120.570 0.021 0.000 2.226 89 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 89 I C 2.587 178.716 176.117 0.019 0.000 1.100 89 I CA 1.851 63.160 61.300 0.016 0.000 1.374 89 I CB -0.303 37.702 38.000 0.009 0.000 1.057 89 I HN 0.534 nan 8.210 nan 0.000 0.413 90 E N 1.128 121.339 120.200 0.019 0.000 2.072 90 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 90 E C 2.291 178.915 176.600 0.039 0.000 0.985 90 E CA 1.274 57.686 56.400 0.020 0.000 0.801 90 E CB -0.028 29.676 29.700 0.006 0.000 0.750 90 E HN 0.474 nan 8.360 nan 0.000 0.452 91 A N 1.033 123.891 122.820 0.062 0.000 1.877 91 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 91 A C 2.204 179.828 177.584 0.066 0.000 1.186 91 A CA 1.292 53.390 52.037 0.102 0.000 0.620 91 A CB -0.717 18.376 19.000 0.155 0.000 0.822 91 A HN 0.303 nan 8.150 nan 0.000 0.443 92 L N -0.863 120.387 121.223 0.045 0.000 2.027 92 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 92 L C 2.814 179.698 176.870 0.023 0.000 1.074 92 L CA 1.778 56.635 54.840 0.028 0.000 0.745 92 L CB -0.915 41.156 42.059 0.020 0.000 0.898 92 L HN 0.360 nan 8.230 nan 0.000 0.433 93 T N -0.518 114.050 114.554 0.022 0.000 2.746 93 T HA -0.165 4.184 4.350 -0.000 0.000 0.267 93 T C 1.814 176.526 174.700 0.019 0.000 1.039 93 T CA 1.283 63.393 62.100 0.017 0.000 1.142 93 T CB -0.053 68.823 68.868 0.013 0.000 0.866 93 T HN 0.301 nan 8.240 nan 0.000 0.444 94 K N 0.111 120.527 120.400 0.026 0.000 2.356 94 K HA 0.319 4.639 4.320 -0.000 0.000 0.195 94 K C 0.994 177.614 176.600 0.033 0.000 1.037 94 K CA 0.386 56.690 56.287 0.028 0.000 1.014 94 K CB 0.667 33.186 32.500 0.031 0.000 0.815 94 K HN 0.364 nan 8.250 nan 0.000 0.507 95 G N 2.628 111.450 108.800 0.037 0.000 2.526 95 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.225 95 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.225 95 G C -0.966 173.957 174.900 0.038 0.000 1.120 95 G CA -0.330 44.787 45.100 0.030 0.000 0.904 95 G HN 0.229 nan 8.290 nan 0.000 0.498 96 D N 0.144 120.580 120.400 0.059 0.000 2.468 96 D HA 0.405 5.045 4.640 -0.000 0.000 0.272 96 D C -1.104 175.202 176.300 0.011 0.000 1.221 96 D CA -1.596 52.438 54.000 0.056 0.000 0.860 96 D CB 1.341 42.259 40.800 0.197 0.000 1.190 96 D HN 0.123 nan 8.370 nan 0.000 0.509 97 P HA -0.155 nan 4.420 nan 0.000 0.218 97 P C 1.363 178.615 177.300 -0.081 0.000 1.148 97 P CA 1.134 64.212 63.100 -0.037 0.000 0.822 97 P CB 0.163 31.838 31.700 -0.041 0.000 0.784 98 K N -1.226 119.051 120.400 -0.205 0.000 2.211 98 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 98 K C 1.395 177.845 176.600 -0.250 0.000 1.050 98 K CA 1.327 57.447 56.287 -0.277 0.000 0.945 98 K CB -0.899 31.351 32.500 -0.416 0.000 0.732 98 K HN 0.042 nan 8.250 nan 0.000 0.451 99 F N 1.652 121.600 119.950 -0.004 0.000 2.367 99 F HA 0.194 4.721 4.527 -0.000 0.000 0.298 99 F C 2.635 178.431 175.800 -0.007 0.000 1.094 99 F CA 0.388 58.385 58.000 -0.005 0.000 1.409 99 F CB -0.521 38.477 39.000 -0.004 0.000 1.064 99 F HN 0.126 nan 8.300 nan 0.000 0.528 100 A N -0.101 122.800 122.820 0.135 0.000 1.873 100 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 100 A C 2.227 179.836 177.584 0.042 0.000 1.186 100 A CA 1.668 53.749 52.037 0.073 0.000 0.616 100 A CB -0.856 18.170 19.000 0.044 0.000 0.823 100 A HN 0.379 nan 8.150 nan 0.000 0.442 101 E N -0.228 119.982 120.200 0.017 0.000 2.097 101 E HA -0.271 4.078 4.350 -0.000 0.000 0.196 101 E C 1.336 177.947 176.600 0.018 0.000 1.000 101 E CA 1.513 57.914 56.400 0.002 0.000 0.804 101 E CB -0.145 29.539 29.700 -0.027 0.000 0.740 101 E HN 0.529 nan 8.360 nan 0.000 0.454 102 D N -0.536 119.890 120.400 0.044 0.000 2.104 102 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 102 D C 1.833 178.161 176.300 0.046 0.000 0.994 102 D CA 1.372 55.409 54.000 0.061 0.000 0.830 102 D CB -0.767 40.110 40.800 0.128 0.000 0.959 102 D HN 0.370 nan 8.370 nan 0.000 0.452 103 G N 0.727 109.558 108.800 0.051 0.000 2.440 103 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 103 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 103 G C 1.566 176.474 174.900 0.013 0.000 1.154 103 G CA 0.823 45.939 45.100 0.027 0.000 0.767 103 G HN 0.167 nan 8.290 nan 0.000 0.552 104 M N 0.212 119.821 119.600 0.015 0.000 2.156 104 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 104 M C 2.770 179.074 176.300 0.005 0.000 1.067 104 M CA 0.738 56.042 55.300 0.006 0.000 1.131 104 M CB -0.905 31.696 32.600 0.001 0.000 1.368 104 M HN 0.120 nan 8.290 nan 0.000 0.416 105 V N 0.625 120.544 119.914 0.008 0.000 2.343 105 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 105 V C 2.724 178.824 176.094 0.009 0.000 1.051 105 V CA 2.108 64.414 62.300 0.011 0.000 1.036 105 V CB -1.762 30.068 31.823 0.011 0.000 0.654 105 V HN 0.558 nan 8.190 nan 0.000 0.451 106 G N 0.457 109.258 108.800 0.002 0.000 2.480 106 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 106 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 106 G C 1.882 176.764 174.900 -0.030 0.000 1.200 106 G CA 1.567 46.659 45.100 -0.014 0.000 0.782 106 G HN 0.654 nan 8.290 nan 0.000 0.554 107 S N -0.063 115.622 115.700 -0.025 0.000 2.453 107 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 107 S C 2.353 176.957 174.600 0.005 0.000 1.005 107 S CA 1.634 59.813 58.200 -0.036 0.000 0.949 107 S CB -0.297 62.895 63.200 -0.013 0.000 0.774 107 S HN 0.328 nan 8.310 nan 0.000 0.510 108 S N 1.393 117.116 115.700 0.039 0.000 2.383 108 S HA 0.075 4.545 4.470 -0.000 0.000 0.227 108 S C 1.934 176.635 174.600 0.168 0.000 1.026 108 S CA 1.322 59.601 58.200 0.131 0.000 0.981 108 S CB -1.067 62.182 63.200 0.081 0.000 0.818 108 S HN 0.728 nan 8.310 nan 0.000 0.472 109 G N 0.519 109.348 108.800 0.048 0.000 2.411 109 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.213 109 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.213 109 G C 1.117 175.972 174.900 -0.075 0.000 1.166 109 G CA 0.777 45.869 45.100 -0.013 0.000 0.802 109 G HN 0.477 nan 8.290 nan 0.000 0.533 110 D N 1.406 121.754 120.400 -0.088 0.000 2.092 110 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 110 D C 2.829 179.029 176.300 -0.165 0.000 0.994 110 D CA 1.471 55.381 54.000 -0.148 0.000 0.828 110 D CB -0.597 40.076 40.800 -0.213 0.000 0.963 110 D HN 0.265 nan 8.370 nan 0.000 0.450 111 A N 0.609 123.358 122.820 -0.119 0.000 1.892 111 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 111 A C 2.138 179.681 177.584 -0.068 0.000 1.188 111 A CA 1.943 53.967 52.037 -0.021 0.000 0.631 111 A CB -0.736 18.330 19.000 0.110 0.000 0.822 111 A HN 0.254 nan 8.150 nan 0.000 0.447 112 Q N -1.216 118.481 119.800 -0.172 0.000 2.079 112 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 112 Q C 2.235 178.090 176.000 -0.243 0.000 0.974 112 Q CA 1.502 57.135 55.803 -0.283 0.000 0.840 112 Q CB -0.146 28.349 28.738 -0.404 0.000 0.898 112 Q HN 0.868 nan 8.270 nan 0.000 0.430 113 E N 0.092 120.139 120.200 -0.255 0.000 2.023 113 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 113 E C 2.206 178.432 176.600 -0.622 0.000 1.003 113 E CA 1.502 57.655 56.400 -0.410 0.000 0.809 113 E CB -0.286 29.221 29.700 -0.321 0.000 0.755 113 E HN 0.420 nan 8.360 nan 0.000 0.449 114 c N 1.073 119.488 118.600 -0.309 0.000 2.413 114 c HA -0.158 4.411 4.570 -0.000 0.000 0.276 114 c C 2.727 176.890 174.090 0.122 0.000 1.248 114 c CA 1.733 58.067 56.329 0.008 0.000 1.742 114 c CB -1.000 41.657 42.510 0.245 0.000 2.017 114 c HN 0.634 nan 8.230 nan 0.000 0.481 115 E N 0.804 121.004 120.200 0.001 0.000 2.047 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 115 E C 2.017 178.644 176.600 0.045 0.000 0.987 115 E CA 1.922 58.311 56.400 -0.019 0.000 0.799 115 E CB -0.496 29.137 29.700 -0.111 0.000 0.752 115 E HN 0.754 nan 8.360 nan 0.000 0.449 116 E N -1.149 119.001 120.200 -0.084 0.000 2.268 116 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 116 E C 1.520 178.131 176.600 0.018 0.000 0.995 116 E CA 0.542 56.904 56.400 -0.063 0.000 0.836 116 E CB -0.156 29.463 29.700 -0.136 0.000 0.763 116 E HN 0.367 nan 8.360 nan 0.000 0.491 117 Y N -0.034 120.284 120.300 0.030 0.000 2.193 117 Y HA -0.186 4.363 4.550 -0.000 0.000 0.285 117 Y C 0.680 176.498 175.900 -0.137 0.000 1.166 117 Y CA 0.616 58.666 58.100 -0.083 0.000 1.181 117 Y CB -0.651 37.697 38.460 -0.186 0.000 0.976 117 Y HN -0.050 nan 8.280 nan 0.000 0.520 118 F N 1.774 121.772 119.950 0.081 0.000 2.502 118 F HA 0.143 4.670 4.527 -0.000 0.000 0.371 118 F C 0.691 176.516 175.800 0.041 0.000 1.083 118 F CA -0.338 57.674 58.000 0.020 0.000 1.174 118 F CB 0.127 39.058 39.000 -0.114 0.000 1.096 118 F HN -0.199 nan 8.300 nan 0.000 0.545 119 K N 1.695 122.211 120.400 0.195 0.000 2.118 119 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 119 K C 1.088 177.790 176.600 0.169 0.000 1.000 119 K CA 0.118 56.493 56.287 0.146 0.000 0.929 119 K CB 1.173 33.738 32.500 0.108 0.000 1.021 119 K HN 0.799 nan 8.250 nan 0.000 0.463 120 G N 0.450 109.320 108.800 0.117 0.000 2.454 120 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.225 120 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.225 120 G C 0.153 175.102 174.900 0.081 0.000 1.138 120 G CA 0.197 45.359 45.100 0.103 0.000 0.667 120 G HN 0.648 nan 8.290 nan 0.000 0.512 121 S N -1.244 114.514 115.700 0.097 0.000 3.619 121 S HA -0.138 4.332 4.470 -0.000 0.000 0.287 121 S C -0.130 174.466 174.600 -0.007 0.000 1.222 121 S CA 1.878 60.109 58.200 0.053 0.000 0.821 121 S CB -1.284 61.935 63.200 0.032 0.000 0.985 121 S HN 1.470 nan 8.310 nan 0.000 0.611 122 K N 1.940 122.321 120.400 -0.033 0.000 2.687 122 K HA 0.426 4.746 4.320 -0.000 0.000 0.249 122 K C 0.189 176.608 176.600 -0.302 0.000 0.994 122 K CA -0.018 56.184 56.287 -0.141 0.000 0.913 122 K CB 1.171 33.624 32.500 -0.080 0.000 1.202 122 K HN 0.297 nan 8.250 nan 0.000 0.460 123 S N 2.719 118.026 115.700 -0.655 0.000 2.608 123 S HA 0.280 4.750 4.470 -0.000 0.000 0.261 123 S C -1.722 172.380 174.600 -0.831 0.000 1.314 123 S CA -0.840 56.551 58.200 -1.348 0.000 0.992 123 S CB 0.640 62.496 63.200 -2.240 0.000 0.935 123 S HN 0.468 nan 8.310 nan 0.000 0.564 124 P HA 0.110 nan 4.420 nan 0.000 0.230 124 P C 0.074 177.317 177.300 -0.095 0.000 1.158 124 P CA 0.684 63.623 63.100 -0.268 0.000 0.769 124 P CB -0.287 31.340 31.700 -0.122 0.000 0.807 125 F N -3.232 116.527 119.950 -0.318 0.000 2.619 125 F HA 0.451 4.978 4.527 -0.000 0.000 0.382 125 F C 1.133 176.824 175.800 -0.182 0.000 1.466 125 F CA -0.818 57.059 58.000 -0.205 0.000 1.137 125 F CB -1.034 37.856 39.000 -0.182 0.000 1.205 125 F HN -0.269 nan 8.300 nan 0.000 0.525 126 S N 0.433 115.928 115.700 -0.342 0.000 2.383 126 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 126 S C 2.164 176.703 174.600 -0.102 0.000 1.026 126 S CA 0.933 58.963 58.200 -0.283 0.000 0.981 126 S CB -0.656 62.392 63.200 -0.254 0.000 0.818 126 S HN 0.561 nan 8.310 nan 0.000 0.472 127 A N 1.992 124.780 122.820 -0.052 0.000 1.940 127 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 127 A C 2.307 179.908 177.584 0.029 0.000 1.176 127 A CA 1.436 53.469 52.037 -0.007 0.000 0.631 127 A CB -0.832 18.165 19.000 -0.004 0.000 0.814 127 A HN 0.550 nan 8.150 nan 0.000 0.446 128 L N -0.531 120.728 121.223 0.060 0.000 2.044 128 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 128 L C 2.346 179.305 176.870 0.149 0.000 1.075 128 L CA 1.126 56.021 54.840 0.092 0.000 0.747 128 L CB -0.639 41.477 42.059 0.095 0.000 0.903 128 L HN 0.343 nan 8.230 nan 0.000 0.435 129 N N 0.504 119.312 118.700 0.181 0.000 2.069 129 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 129 N C 1.892 177.490 175.510 0.147 0.000 1.031 129 N CA 1.458 54.631 53.050 0.205 0.000 0.852 129 N CB -0.293 38.251 38.487 0.094 0.000 1.018 129 N HN 0.305 nan 8.380 nan 0.000 0.423 130 I N 1.036 121.658 120.570 0.087 0.000 2.226 130 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 130 I C 2.299 178.485 176.117 0.116 0.000 1.100 130 I CA 1.025 62.389 61.300 0.107 0.000 1.374 130 I CB -0.283 37.749 38.000 0.053 0.000 1.057 130 I HN 0.072 nan 8.210 nan 0.000 0.413 131 A N 0.362 123.232 122.820 0.083 0.000 1.877 131 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 131 A C 2.410 180.038 177.584 0.074 0.000 1.186 131 A CA 1.786 53.859 52.037 0.060 0.000 0.620 131 A CB -0.968 18.058 19.000 0.044 0.000 0.822 131 A HN 0.239 nan 8.150 nan 0.000 0.443 132 V N -0.351 119.636 119.914 0.122 0.000 2.427 132 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 132 V C 2.483 178.653 176.094 0.126 0.000 1.051 132 V CA 2.464 64.848 62.300 0.140 0.000 1.048 132 V CB -0.999 30.970 31.823 0.244 0.000 0.666 132 V HN 0.868 nan 8.190 nan 0.000 0.456 133 H N 0.684 119.782 119.070 0.047 0.000 2.357 133 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 133 H C 2.230 177.565 175.328 0.011 0.000 1.082 133 H CA 2.205 58.264 56.048 0.018 0.000 1.342 133 H CB 0.033 29.800 29.762 0.009 0.000 1.389 133 H HN 0.502 nan 8.280 nan 0.000 0.511 134 E N -0.142 119.969 120.200 -0.148 0.000 2.112 134 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 134 E C 2.341 178.864 176.600 -0.128 0.000 0.979 134 E CA 0.831 57.108 56.400 -0.205 0.000 0.814 134 E CB 0.092 29.749 29.700 -0.072 0.000 0.762 134 E HN 0.443 nan 8.360 nan 0.000 0.460 135 L N 0.624 121.811 121.223 -0.060 0.000 2.093 135 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 135 L C 2.455 179.298 176.870 -0.044 0.000 1.085 135 L CA 0.701 55.518 54.840 -0.039 0.000 0.755 135 L CB -0.168 41.885 42.059 -0.009 0.000 0.904 135 L HN 0.049 nan 8.230 nan 0.000 0.435 136 S N -0.491 115.181 115.700 -0.048 0.000 2.383 136 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 136 S C 1.485 176.045 174.600 -0.065 0.000 1.026 136 S CA 1.172 59.349 58.200 -0.038 0.000 0.981 136 S CB -0.183 63.010 63.200 -0.011 0.000 0.818 136 S HN 0.424 nan 8.310 nan 0.000 0.472 137 D N 0.935 121.258 120.400 -0.129 0.000 2.149 137 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 137 D C 2.009 178.265 176.300 -0.074 0.000 0.972 137 D CA 0.545 54.473 54.000 -0.121 0.000 0.835 137 D CB -0.372 40.304 40.800 -0.207 0.000 0.966 137 D HN 0.165 nan 8.370 nan 0.000 0.476 138 V N 0.925 120.797 119.914 -0.069 0.000 2.295 138 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 138 V C 2.547 178.624 176.094 -0.029 0.000 1.049 138 V CA 2.079 64.354 62.300 -0.041 0.000 1.024 138 V CB -0.995 30.804 31.823 -0.040 0.000 0.648 138 V HN 0.244 nan 8.190 nan 0.000 0.447 139 G N -0.483 108.300 108.800 -0.029 0.000 2.442 139 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 139 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 139 G C 1.744 176.635 174.900 -0.016 0.000 1.141 139 G CA 0.877 45.966 45.100 -0.019 0.000 0.763 139 G HN 0.430 nan 8.290 nan 0.000 0.554 140 R N 0.442 120.930 120.500 -0.020 0.000 2.083 140 R HA 0.002 4.342 4.340 -0.000 0.000 0.237 140 R C 3.062 179.353 176.300 -0.016 0.000 1.137 140 R CA 1.338 57.428 56.100 -0.017 0.000 0.951 140 R CB -0.417 29.871 30.300 -0.019 0.000 0.851 140 R HN 0.344 nan 8.270 nan 0.000 0.434 141 A N 1.008 123.818 122.820 -0.016 0.000 1.933 141 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 141 A C 2.150 179.730 177.584 -0.007 0.000 1.175 141 A CA 1.279 53.309 52.037 -0.011 0.000 0.628 141 A CB -0.531 18.464 19.000 -0.008 0.000 0.814 141 A HN 0.215 nan 8.150 nan 0.000 0.444 142 I N -0.422 120.144 120.570 -0.007 0.000 2.226 142 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 142 I C 2.182 178.295 176.117 -0.007 0.000 1.100 142 I CA 1.142 62.439 61.300 -0.005 0.000 1.374 142 I CB -0.277 37.719 38.000 -0.006 0.000 1.057 142 I HN 0.147 nan 8.210 nan 0.000 0.413 143 V N 0.689 120.597 119.914 -0.009 0.000 2.667 143 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 143 V C 2.520 178.604 176.094 -0.017 0.000 1.065 143 V CA 1.129 63.422 62.300 -0.011 0.000 1.083 143 V CB -0.772 31.045 31.823 -0.010 0.000 0.692 143 V HN 0.344 nan 8.190 nan 0.000 0.468 144 R N 1.037 121.527 120.500 -0.016 0.000 2.113 144 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 144 R C 2.022 178.312 176.300 -0.017 0.000 1.142 144 R CA 1.553 57.642 56.100 -0.019 0.000 0.953 144 R CB -1.232 29.059 30.300 -0.015 0.000 0.860 144 R HN 0.593 nan 8.270 nan 0.000 0.438 145 N N 0.926 119.619 118.700 -0.012 0.000 2.258 145 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 145 N C 1.769 177.272 175.510 -0.012 0.000 1.012 145 N CA 1.010 54.054 53.050 -0.009 0.000 0.870 145 N CB -0.119 38.366 38.487 -0.005 0.000 0.977 145 N HN 0.283 nan 8.380 nan 0.000 0.434 146 L N 0.580 121.794 121.223 -0.015 0.000 2.558 146 L HA 0.136 4.476 4.340 -0.000 0.000 0.225 146 L C 1.093 177.948 176.870 -0.024 0.000 1.128 146 L CA 0.015 54.845 54.840 -0.016 0.000 0.868 146 L CB -0.041 42.009 42.059 -0.014 0.000 1.006 146 L HN 0.016 nan 8.230 nan 0.000 0.454 147 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 42.032 42.059 -0.045 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502