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 2clb_1_M DATA FIRST_RESID 6 DATA SEQUENCE QEPKVVGVEI LEKSGLDIKK LVDKLVKATA AEFTTYYYYT ILRXHLTGXE DATA SEQUENCE GEGLKEIAED ARLEDRLHFE LXTQRIYELG GGLPRDIRQL ADISACSDAY DATA SEQUENCE LPENWKDPKE ILKVLLEAEQ CAIRTWKEVC DXTYGKDPRT YDLAQRILQE DATA SEQUENCE EIEHEAWFLE LLYGRPSGH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.001 176.000 0.002 0.000 1.003 6 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 6 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 7 E N 1.765 121.967 120.200 0.003 0.000 7.473 7 E HA -0.098 4.252 4.350 -0.000 0.000 0.374 7 E C -2.544 174.058 176.600 0.003 0.000 0.644 7 E CA 0.529 56.931 56.400 0.003 0.000 1.131 7 E CB -0.621 29.081 29.700 0.003 0.000 0.938 7 E HN 0.303 nan 8.360 nan 0.000 0.266 8 P HA 0.286 nan 4.420 nan 0.000 0.286 8 P C -0.347 176.955 177.300 0.003 0.000 1.261 8 P CA -0.566 62.536 63.100 0.004 0.000 0.821 8 P CB 0.781 32.484 31.700 0.006 0.000 1.013 9 K N 1.559 121.960 120.400 0.003 0.000 2.378 9 K HA 0.239 4.559 4.320 -0.000 0.000 0.288 9 K C -0.916 175.686 176.600 0.003 0.000 1.057 9 K CA -0.302 55.986 56.287 0.002 0.000 0.971 9 K CB 0.068 32.568 32.500 0.001 0.000 0.975 9 K HN 0.196 nan 8.250 nan 0.000 0.475 10 V N 6.543 126.459 119.914 0.003 0.000 2.275 10 V HA 0.049 4.169 4.120 -0.000 0.000 0.272 10 V C 1.038 177.133 176.094 0.003 0.000 1.028 10 V CA -0.574 61.728 62.300 0.004 0.000 0.810 10 V CB 1.098 32.925 31.823 0.006 0.000 1.043 10 V HN 0.700 nan 8.190 nan 0.000 0.453 11 V N 3.772 123.687 119.914 0.002 0.000 2.515 11 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 11 V C 2.445 178.540 176.094 0.001 0.000 1.058 11 V CA 2.402 64.702 62.300 0.000 0.000 1.064 11 V CB -0.770 31.053 31.823 -0.000 0.000 0.675 11 V HN 0.908 nan 8.190 nan 0.000 0.461 12 G N -0.341 108.460 108.800 0.003 0.000 2.479 12 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 12 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 12 G C 1.531 176.433 174.900 0.005 0.000 1.115 12 G CA 1.289 46.392 45.100 0.005 0.000 0.757 12 G HN 0.435 nan 8.290 nan 0.000 0.560 13 V N -0.020 119.897 119.914 0.004 0.000 2.599 13 V HA -0.020 4.100 4.120 -0.000 0.000 0.245 13 V C 2.521 178.614 176.094 -0.000 0.000 1.046 13 V CA 1.346 63.648 62.300 0.002 0.000 1.065 13 V CB -0.131 31.693 31.823 0.002 0.000 0.703 13 V HN 0.389 nan 8.190 nan 0.000 0.464 14 E N 0.757 120.956 120.200 -0.001 0.000 2.058 14 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 14 E C 2.156 178.752 176.600 -0.006 0.000 0.997 14 E CA 2.025 58.423 56.400 -0.003 0.000 0.801 14 E CB -0.336 29.362 29.700 -0.003 0.000 0.746 14 E HN 0.787 nan 8.360 nan 0.000 0.450 15 I N -1.045 119.521 120.570 -0.006 0.000 2.423 15 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 15 I C 1.898 178.008 176.117 -0.011 0.000 1.151 15 I CA 1.005 62.299 61.300 -0.009 0.000 1.421 15 I CB -0.186 37.809 38.000 -0.009 0.000 1.079 15 I HN -0.021 nan 8.210 nan 0.000 0.431 16 L N 1.139 122.358 121.223 -0.007 0.000 2.095 16 L HA -0.036 4.304 4.340 -0.000 0.000 0.204 16 L C 2.615 179.480 176.870 -0.008 0.000 1.080 16 L CA 1.629 56.466 54.840 -0.006 0.000 0.759 16 L CB -1.073 40.987 42.059 0.002 0.000 0.914 16 L HN 0.266 nan 8.230 nan 0.000 0.439 17 E N -0.408 119.789 120.200 -0.006 0.000 2.110 17 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 17 E C 2.079 178.674 176.600 -0.009 0.000 0.988 17 E CA 0.918 57.314 56.400 -0.007 0.000 0.804 17 E CB -0.098 29.599 29.700 -0.005 0.000 0.745 17 E HN 0.387 nan 8.360 nan 0.000 0.458 18 K N 0.425 120.818 120.400 -0.011 0.000 2.211 18 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 18 K C 2.052 178.641 176.600 -0.018 0.000 1.047 18 K CA 1.167 57.445 56.287 -0.014 0.000 0.935 18 K CB 0.038 32.529 32.500 -0.015 0.000 0.728 18 K HN -0.019 nan 8.250 nan 0.000 0.452 19 S N -0.554 115.133 115.700 -0.021 0.000 2.522 19 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 19 S C 1.172 175.759 174.600 -0.022 0.000 0.986 19 S CA 0.726 58.908 58.200 -0.029 0.000 0.929 19 S CB 0.415 63.593 63.200 -0.036 0.000 0.769 19 S HN 0.577 nan 8.310 nan 0.000 0.529 20 G N 1.096 109.887 108.800 -0.015 0.000 2.137 20 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.237 20 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.237 20 G C -0.178 174.719 174.900 -0.005 0.000 1.002 20 G CA -0.013 45.082 45.100 -0.010 0.000 0.702 20 G HN 0.441 nan 8.290 nan 0.000 0.515 21 L N 1.306 122.526 121.223 -0.005 0.000 2.319 21 L HA 0.589 4.929 4.340 -0.000 0.000 0.280 21 L C 0.128 177.000 176.870 0.003 0.000 1.099 21 L CA -0.877 53.964 54.840 0.002 0.000 0.828 21 L CB 1.107 43.169 42.059 0.005 0.000 1.150 21 L HN 0.147 nan 8.230 nan 0.000 0.442 22 D N 4.895 125.298 120.400 0.006 0.000 2.359 22 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 22 D C 1.194 177.496 176.300 0.003 0.000 1.264 22 D CA 0.258 54.260 54.000 0.003 0.000 0.911 22 D CB 0.509 41.311 40.800 0.003 0.000 1.056 22 D HN 0.595 nan 8.370 nan 0.000 0.499 23 I N 3.211 123.781 120.570 0.000 0.000 2.406 23 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 23 I C 2.396 178.508 176.117 -0.008 0.000 1.122 23 I CA 0.372 61.671 61.300 -0.001 0.000 1.431 23 I CB 0.019 38.017 38.000 -0.003 0.000 1.087 23 I HN 0.353 nan 8.210 nan 0.000 0.424 24 K N 1.703 122.096 120.400 -0.010 0.000 2.057 24 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 24 K C 2.223 178.814 176.600 -0.015 0.000 1.049 24 K CA 1.550 57.828 56.287 -0.016 0.000 0.931 24 K CB 0.015 32.506 32.500 -0.015 0.000 0.714 24 K HN 0.119 nan 8.250 nan 0.000 0.440 25 K N 0.578 120.972 120.400 -0.009 0.000 2.097 25 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 25 K C 2.198 178.795 176.600 -0.006 0.000 1.050 25 K CA 0.945 57.227 56.287 -0.008 0.000 0.938 25 K CB -0.104 32.394 32.500 -0.003 0.000 0.718 25 K HN 0.090 nan 8.250 nan 0.000 0.442 26 L N 0.945 122.169 121.223 0.002 0.000 1.994 26 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 26 L C 1.993 178.865 176.870 0.004 0.000 1.071 26 L CA 1.496 56.343 54.840 0.012 0.000 0.745 26 L CB -0.537 41.536 42.059 0.024 0.000 0.892 26 L HN -0.013 nan 8.230 nan 0.000 0.431 27 V N 0.160 120.068 119.914 -0.009 0.000 2.332 27 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 27 V C 2.411 178.486 176.094 -0.031 0.000 1.055 27 V CA 2.018 64.303 62.300 -0.025 0.000 1.038 27 V CB -0.829 30.967 31.823 -0.045 0.000 0.651 27 V HN 0.590 nan 8.190 nan 0.000 0.450 28 D N -0.038 120.344 120.400 -0.030 0.000 2.123 28 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 28 D C 2.217 178.494 176.300 -0.039 0.000 0.992 28 D CA 1.251 55.230 54.000 -0.034 0.000 0.833 28 D CB -0.060 40.723 40.800 -0.029 0.000 0.954 28 D HN 0.216 nan 8.370 nan 0.000 0.455 29 K N -0.254 120.123 120.400 -0.038 0.000 2.057 29 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 29 K C 2.168 178.717 176.600 -0.085 0.000 1.050 29 K CA 0.334 56.583 56.287 -0.064 0.000 0.935 29 K CB -0.531 31.940 32.500 -0.048 0.000 0.715 29 K HN 0.220 nan 8.250 nan 0.000 0.439 30 L N 0.790 121.997 121.223 -0.028 0.000 2.042 30 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 30 L C 2.421 179.299 176.870 0.013 0.000 1.076 30 L CA 1.218 56.072 54.840 0.022 0.000 0.749 30 L CB -0.875 41.224 42.059 0.067 0.000 0.893 30 L HN -0.127 nan 8.230 nan 0.000 0.432 31 V N -0.687 119.221 119.914 -0.010 0.000 2.343 31 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 31 V C 2.454 178.550 176.094 0.004 0.000 1.051 31 V CA 1.715 64.015 62.300 0.001 0.000 1.036 31 V CB -0.530 31.277 31.823 -0.026 0.000 0.654 31 V HN 0.448 nan 8.190 nan 0.000 0.451 32 K N 0.224 120.600 120.400 -0.041 0.000 2.057 32 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 32 K C 2.291 178.832 176.600 -0.100 0.000 1.050 32 K CA 1.406 57.659 56.287 -0.056 0.000 0.935 32 K CB -0.398 32.057 32.500 -0.075 0.000 0.715 32 K HN 0.469 nan 8.250 nan 0.000 0.439 33 A N 0.890 123.577 122.820 -0.221 0.000 1.898 33 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 33 A C 2.195 179.724 177.584 -0.092 0.000 1.181 33 A CA 1.865 53.624 52.037 -0.464 0.000 0.620 33 A CB -0.884 17.407 19.000 -1.182 0.000 0.819 33 A HN 0.222 nan 8.150 nan 0.000 0.442 34 T N 0.284 114.915 114.554 0.128 0.000 2.867 34 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 34 T C 2.159 177.102 174.700 0.405 0.000 1.057 34 T CA 1.276 63.600 62.100 0.373 0.000 1.136 34 T CB -0.350 68.695 68.868 0.296 0.000 0.874 34 T HN 0.572 nan 8.240 nan 0.000 0.466 35 A N 1.500 124.464 122.820 0.240 0.000 1.933 35 A HA 0.158 4.477 4.320 -0.000 0.000 0.218 35 A C 2.628 180.343 177.584 0.218 0.000 1.175 35 A CA 1.714 53.880 52.037 0.215 0.000 0.628 35 A CB -1.007 18.058 19.000 0.109 0.000 0.814 35 A HN 0.501 nan 8.150 nan 0.000 0.444 36 A N -0.395 122.518 122.820 0.156 0.000 1.972 36 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 36 A C 1.899 179.595 177.584 0.186 0.000 1.169 36 A CA 1.554 53.671 52.037 0.134 0.000 0.635 36 A CB -0.348 18.680 19.000 0.047 0.000 0.810 36 A HN 0.488 nan 8.150 nan 0.000 0.446 37 E N -1.013 119.359 120.200 0.287 0.000 2.106 37 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 37 E C 1.722 178.444 176.600 0.205 0.000 0.984 37 E CA 0.990 57.578 56.400 0.313 0.000 0.806 37 E CB -0.427 29.574 29.700 0.501 0.000 0.750 37 E HN 0.720 nan 8.360 nan 0.000 0.458 38 F N 2.159 122.123 119.950 0.023 0.000 2.163 38 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 38 F C 2.576 178.341 175.800 -0.058 0.000 1.094 38 F CA 2.005 59.861 58.000 -0.240 0.000 1.290 38 F CB -0.293 38.405 39.000 -0.504 0.000 1.017 38 F HN 0.023 nan 8.300 nan 0.000 0.483 39 T N -3.365 111.272 114.554 0.138 0.000 2.821 39 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 39 T C 1.965 176.731 174.700 0.110 0.000 1.046 39 T CA 1.684 63.849 62.100 0.107 0.000 1.139 39 T CB -1.145 67.887 68.868 0.274 0.000 0.871 39 T HN 0.216 nan 8.240 nan 0.000 0.454 40 T N 1.182 115.769 114.554 0.054 0.000 2.635 40 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 40 T C 1.457 176.042 174.700 -0.192 0.000 1.040 40 T CA 1.774 63.767 62.100 -0.178 0.000 1.156 40 T CB -0.753 67.895 68.868 -0.368 0.000 0.863 40 T HN 0.536 nan 8.240 nan 0.000 0.430 41 Y N 0.635 120.774 120.300 -0.267 0.000 2.193 41 Y HA -0.239 4.311 4.550 -0.000 0.000 0.285 41 Y C 2.134 177.913 175.900 -0.202 0.000 1.166 41 Y CA 1.109 59.059 58.100 -0.251 0.000 1.181 41 Y CB -0.682 37.558 38.460 -0.366 0.000 0.976 41 Y HN 0.367 nan 8.280 nan 0.000 0.520 42 Y N -0.909 119.064 120.300 -0.546 0.000 2.176 42 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 42 Y C 1.988 177.674 175.900 -0.357 0.000 1.122 42 Y CA 1.902 59.635 58.100 -0.610 0.000 1.128 42 Y CB -1.025 37.031 38.460 -0.674 0.000 1.005 42 Y HN 0.089 nan 8.280 nan 0.000 0.509 43 Y N -1.393 118.846 120.300 -0.102 0.000 2.263 43 Y HA -0.204 4.346 4.550 -0.000 0.000 0.292 43 Y C 2.187 178.097 175.900 0.017 0.000 1.130 43 Y CA 1.430 59.488 58.100 -0.069 0.000 1.179 43 Y CB -1.028 37.484 38.460 0.087 0.000 0.998 43 Y HN 0.156 nan 8.280 nan 0.000 0.532 44 Y N 0.015 120.309 120.300 -0.010 0.000 2.352 44 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 44 Y C 2.471 178.308 175.900 -0.106 0.000 1.136 44 Y CA 1.029 59.111 58.100 -0.030 0.000 1.227 44 Y CB -1.396 37.083 38.460 0.033 0.000 0.991 44 Y HN 0.096 nan 8.280 nan 0.000 0.545 45 T N 0.490 114.998 114.554 -0.077 0.000 2.652 45 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 45 T C 2.133 176.731 174.700 -0.170 0.000 1.039 45 T CA 1.901 63.886 62.100 -0.191 0.000 1.153 45 T CB -0.557 68.075 68.868 -0.393 0.000 0.863 45 T HN 0.243 nan 8.240 nan 0.000 0.428 46 I N 0.724 121.160 120.570 -0.224 0.000 2.179 46 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 46 I C 2.368 178.463 176.117 -0.036 0.000 1.088 46 I CA 1.207 62.426 61.300 -0.135 0.000 1.357 46 I CB -0.472 37.418 38.000 -0.182 0.000 1.051 46 I HN 0.179 nan 8.210 nan 0.000 0.409 47 L N 0.094 121.279 121.223 -0.064 0.000 2.042 47 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 47 L C 2.038 178.877 176.870 -0.053 0.000 1.076 47 L CA 0.905 55.696 54.840 -0.081 0.000 0.749 47 L CB -0.578 41.383 42.059 -0.163 0.000 0.893 47 L HN 0.263 nan 8.230 nan 0.000 0.432 51 L N 3.869 125.154 121.223 0.103 0.000 2.391 51 L HA 0.115 4.455 4.340 -0.000 0.000 0.249 51 L C 0.967 177.888 176.870 0.084 0.000 1.308 51 L CA 0.131 55.032 54.840 0.101 0.000 1.209 51 L CB -0.150 41.936 42.059 0.046 0.000 1.401 51 L HN 0.210 nan 8.230 nan 0.000 0.416 52 T N -1.794 112.844 114.554 0.141 0.000 2.893 52 T HA 0.857 5.207 4.350 -0.000 0.000 0.279 52 T C 0.548 175.293 174.700 0.075 0.000 0.991 52 T CA -0.093 62.069 62.100 0.103 0.000 0.950 52 T CB 1.994 70.959 68.868 0.161 0.000 1.223 52 T HN 0.588 nan 8.240 nan 0.000 0.585 56 G N 1.162 109.974 108.800 0.021 0.000 2.880 56 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.209 56 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.209 56 G C 1.230 176.143 174.900 0.022 0.000 1.157 56 G CA 0.799 45.917 45.100 0.030 0.000 0.779 56 G HN 0.045 nan 8.290 nan 0.000 0.539 57 E N 1.467 121.674 120.200 0.013 0.000 2.038 57 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 57 E C 2.561 179.160 176.600 -0.001 0.000 1.000 57 E CA 1.714 58.117 56.400 0.005 0.000 0.803 57 E CB -0.904 28.796 29.700 -0.000 0.000 0.750 57 E HN 0.191 nan 8.360 nan 0.000 0.448 58 G N -0.095 108.702 108.800 -0.005 0.000 2.598 58 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 58 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 58 G C 1.415 176.308 174.900 -0.012 0.000 1.131 58 G CA 0.583 45.674 45.100 -0.015 0.000 0.785 58 G HN 0.295 nan 8.290 nan 0.000 0.539 59 L N -0.561 120.667 121.223 0.008 0.000 2.270 59 L HA 0.119 4.459 4.340 -0.000 0.000 0.210 59 L C 2.715 179.608 176.870 0.038 0.000 1.104 59 L CA 0.508 55.367 54.840 0.033 0.000 0.804 59 L CB -0.256 41.833 42.059 0.049 0.000 0.937 59 L HN 0.113 nan 8.230 nan 0.000 0.450 60 K N 0.946 121.357 120.400 0.019 0.000 2.044 60 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 60 K C 2.072 178.681 176.600 0.015 0.000 1.049 60 K CA 2.123 58.419 56.287 0.016 0.000 0.927 60 K CB -0.148 32.354 32.500 0.002 0.000 0.713 60 K HN 0.459 nan 8.250 nan 0.000 0.443 61 E N 0.982 121.177 120.200 -0.008 0.000 2.150 61 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 61 E C 1.893 178.461 176.600 -0.053 0.000 0.985 61 E CA 1.089 57.473 56.400 -0.028 0.000 0.814 61 E CB -0.221 29.450 29.700 -0.047 0.000 0.752 61 E HN 0.311 nan 8.360 nan 0.000 0.466 62 I N 1.674 122.206 120.570 -0.064 0.000 2.252 62 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 62 I C 2.700 178.886 176.117 0.115 0.000 1.102 62 I CA 1.095 62.324 61.300 -0.119 0.000 1.385 62 I CB -0.269 37.661 38.000 -0.117 0.000 1.064 62 I HN 0.213 nan 8.210 nan 0.000 0.414 63 A N 0.034 122.976 122.820 0.203 0.000 1.969 63 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 63 A C 2.247 179.951 177.584 0.199 0.000 1.169 63 A CA 1.408 53.596 52.037 0.252 0.000 0.635 63 A CB -0.365 18.691 19.000 0.095 0.000 0.810 63 A HN 0.294 nan 8.150 nan 0.000 0.445 64 E N 0.888 121.159 120.200 0.118 0.000 2.047 64 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 64 E C 1.435 178.109 176.600 0.123 0.000 0.987 64 E CA 1.388 57.850 56.400 0.103 0.000 0.799 64 E CB -0.402 29.328 29.700 0.050 0.000 0.752 64 E HN 0.541 nan 8.360 nan 0.000 0.449 65 D N 0.127 120.585 120.400 0.096 0.000 2.104 65 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 65 D C 1.757 178.177 176.300 0.201 0.000 0.994 65 D CA 1.735 55.811 54.000 0.128 0.000 0.830 65 D CB -0.433 40.387 40.800 0.033 0.000 0.959 65 D HN 0.251 nan 8.370 nan 0.000 0.452 66 A N 0.862 123.808 122.820 0.210 0.000 1.902 66 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 66 A C 2.199 179.866 177.584 0.140 0.000 1.181 66 A CA 1.790 53.770 52.037 -0.095 0.000 0.623 66 A CB -0.548 18.500 19.000 0.080 0.000 0.818 66 A HN 0.144 nan 8.150 nan 0.000 0.443 67 R N -0.322 120.353 120.500 0.292 0.000 2.080 67 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 67 R C 2.000 178.392 176.300 0.154 0.000 1.137 67 R CA 1.821 58.078 56.100 0.262 0.000 0.943 67 R CB -0.416 30.062 30.300 0.296 0.000 0.846 67 R HN 0.530 nan 8.270 nan 0.000 0.431 68 L N 0.181 121.479 121.223 0.125 0.000 2.141 68 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 68 L C 2.271 179.129 176.870 -0.020 0.000 1.094 68 L CA 1.316 56.188 54.840 0.054 0.000 0.763 68 L CB -0.415 41.681 42.059 0.060 0.000 0.908 68 L HN 0.330 nan 8.230 nan 0.000 0.437 69 E N 0.061 120.258 120.200 -0.004 0.000 2.106 69 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 69 E C 1.614 177.905 176.600 -0.515 0.000 0.984 69 E CA 0.994 57.310 56.400 -0.139 0.000 0.806 69 E CB 0.042 29.796 29.700 0.089 0.000 0.750 69 E HN 0.458 nan 8.360 nan 0.000 0.458 70 D N 0.388 120.649 120.400 -0.232 0.000 2.144 70 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 70 D C 1.877 178.155 176.300 -0.036 0.000 0.978 70 D CA 0.658 54.577 54.000 -0.135 0.000 0.833 70 D CB -0.164 40.662 40.800 0.042 0.000 0.961 70 D HN 0.062 nan 8.370 nan 0.000 0.470 71 R N 0.556 121.009 120.500 -0.079 0.000 2.096 71 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 71 R C 2.316 178.621 176.300 0.008 0.000 1.127 71 R CA 0.673 56.697 56.100 -0.127 0.000 0.968 71 R CB -0.198 29.820 30.300 -0.470 0.000 0.861 71 R HN 0.184 nan 8.270 nan 0.000 0.440 72 L N -0.882 120.301 121.223 -0.066 0.000 2.217 72 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 72 L C 2.086 178.997 176.870 0.068 0.000 1.107 72 L CA 1.221 56.050 54.840 -0.018 0.000 0.783 72 L CB -0.473 41.553 42.059 -0.055 0.000 0.919 72 L HN 0.377 nan 8.230 nan 0.000 0.442 73 H N -1.265 117.839 119.070 0.057 0.000 2.353 73 H HA -0.233 4.323 4.556 -0.000 0.000 0.300 73 H C 2.093 177.488 175.328 0.111 0.000 1.090 73 H CA 1.555 57.612 56.048 0.015 0.000 1.327 73 H CB -0.060 29.708 29.762 0.011 0.000 1.383 73 H HN 0.257 nan 8.280 nan 0.000 0.508 74 F N 2.284 122.351 119.950 0.194 0.000 2.102 74 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 74 F C 2.215 178.099 175.800 0.140 0.000 1.105 74 F CA 1.304 59.423 58.000 0.199 0.000 1.239 74 F CB -0.074 39.059 39.000 0.221 0.000 0.991 74 F HN 0.006 nan 8.300 nan 0.000 0.474 75 E N 0.831 121.022 120.200 -0.015 0.000 2.085 75 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 75 E C 1.294 177.816 176.600 -0.129 0.000 0.994 75 E CA 0.577 56.891 56.400 -0.144 0.000 0.801 75 E CB -0.846 28.859 29.700 0.010 0.000 0.743 75 E HN 0.331 nan 8.360 nan 0.000 0.453 79 Q N 1.211 121.005 119.800 -0.011 0.000 2.077 79 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 79 Q C 2.254 178.297 176.000 0.072 0.000 0.989 79 Q CA 2.053 57.874 55.803 0.030 0.000 0.853 79 Q CB 0.001 28.728 28.738 -0.017 0.000 0.907 79 Q HN 0.165 nan 8.270 nan 0.000 0.418 80 R N 0.585 121.107 120.500 0.036 0.000 2.096 80 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 80 R C 2.007 178.327 176.300 0.035 0.000 1.127 80 R CA 1.474 57.595 56.100 0.034 0.000 0.968 80 R CB -0.636 29.677 30.300 0.022 0.000 0.861 80 R HN 0.462 nan 8.270 nan 0.000 0.440 81 I N -0.607 119.976 120.570 0.023 0.000 2.208 81 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 81 I C 1.548 177.585 176.117 -0.133 0.000 1.097 81 I CA 1.475 62.735 61.300 -0.066 0.000 1.363 81 I CB -0.264 37.660 38.000 -0.126 0.000 1.051 81 I HN 0.180 nan 8.210 nan 0.000 0.413 82 Y N 0.676 120.961 120.300 -0.025 0.000 2.314 82 Y HA -0.146 4.404 4.550 -0.000 0.000 0.293 82 Y C 2.474 178.365 175.900 -0.015 0.000 1.129 82 Y CA 0.998 59.085 58.100 -0.022 0.000 1.201 82 Y CB -0.226 38.216 38.460 -0.030 0.000 0.999 82 Y HN 0.152 nan 8.280 nan 0.000 0.541 83 E N 0.105 120.376 120.200 0.119 0.000 2.153 83 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 83 E C 1.588 178.208 176.600 0.033 0.000 0.988 83 E CA 1.046 57.483 56.400 0.063 0.000 0.811 83 E CB -0.227 29.499 29.700 0.044 0.000 0.746 83 E HN 0.467 nan 8.360 nan 0.000 0.466 84 L N -0.585 120.646 121.223 0.012 0.000 2.599 84 L HA 0.125 4.464 4.340 -0.000 0.000 0.230 84 L C 1.313 178.172 176.870 -0.020 0.000 1.141 84 L CA 0.354 55.191 54.840 -0.005 0.000 0.877 84 L CB 0.122 42.174 42.059 -0.011 0.000 1.009 84 L HN 0.282 nan 8.230 nan 0.000 0.447 85 G N -0.302 108.485 108.800 -0.022 0.000 2.141 85 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 85 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 85 G C 0.454 175.302 174.900 -0.087 0.000 0.982 85 G CA -0.124 44.959 45.100 -0.029 0.000 0.662 85 G HN 0.512 nan 8.290 nan 0.000 0.527 86 G N -1.009 107.692 108.800 -0.165 0.000 2.568 86 G HA2 0.911 4.871 3.960 -0.000 0.000 0.293 86 G HA3 0.911 4.871 3.960 -0.000 0.000 0.293 86 G C 0.296 174.871 174.900 -0.540 0.000 1.347 86 G CA -0.202 44.749 45.100 -0.249 0.000 1.039 86 G HN 1.454 nan 8.290 nan 0.000 0.523 87 G N -1.857 106.624 108.800 -0.532 0.000 2.660 87 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 87 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 87 G C -1.026 173.668 174.900 -0.343 0.000 1.432 87 G CA -0.914 43.725 45.100 -0.767 0.000 0.807 87 G HN 0.587 nan 8.290 nan 0.000 0.485 88 L N 0.815 121.961 121.223 -0.128 0.000 2.453 88 L HA 0.334 4.674 4.340 -0.000 0.000 0.261 88 L C -1.669 175.204 176.870 0.006 0.000 1.179 88 L CA -1.445 53.400 54.840 0.009 0.000 0.813 88 L CB 0.701 42.830 42.059 0.116 0.000 1.110 88 L HN 0.263 nan 8.230 nan 0.000 0.466 89 P HA 0.040 nan 4.420 nan 0.000 0.266 89 P C 0.223 177.523 177.300 0.000 0.000 1.195 89 P CA -0.155 62.941 63.100 -0.007 0.000 0.768 89 P CB 0.554 32.246 31.700 -0.013 0.000 0.838 90 R N 2.113 122.615 120.500 0.003 0.000 2.096 90 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 90 R C 0.653 176.951 176.300 -0.004 0.000 1.139 90 R CA 1.497 57.601 56.100 0.007 0.000 0.952 90 R CB -0.076 30.228 30.300 0.007 0.000 0.854 90 R HN 0.552 nan 8.270 nan 0.000 0.436 91 D N -0.473 119.921 120.400 -0.010 0.000 2.175 91 D HA 0.016 4.656 4.640 -0.000 0.000 0.248 91 D C 0.767 177.049 176.300 -0.031 0.000 1.047 91 D CA -0.230 53.761 54.000 -0.016 0.000 0.883 91 D CB 1.509 42.303 40.800 -0.009 0.000 1.180 91 D HN 0.187 nan 8.370 nan 0.000 0.438 92 I N 3.251 123.796 120.570 -0.041 0.000 2.493 92 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 92 I C 2.095 178.191 176.117 -0.035 0.000 1.160 92 I CA 0.747 62.009 61.300 -0.064 0.000 1.445 92 I CB 0.206 38.171 38.000 -0.059 0.000 1.086 92 I HN 0.330 nan 8.210 nan 0.000 0.433 93 R N -0.014 120.475 120.500 -0.018 0.000 2.090 93 R HA -0.147 4.193 4.340 -0.000 0.000 0.228 93 R C 2.232 178.535 176.300 0.006 0.000 1.110 93 R CA 1.236 57.335 56.100 -0.002 0.000 0.973 93 R CB -0.332 29.969 30.300 0.001 0.000 0.869 93 R HN 0.461 nan 8.270 nan 0.000 0.440 94 Q N 0.554 120.353 119.800 -0.002 0.000 2.096 94 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 94 Q C 2.128 178.130 176.000 0.003 0.000 0.982 94 Q CA 1.389 57.193 55.803 0.001 0.000 0.850 94 Q CB -0.155 28.580 28.738 -0.005 0.000 0.901 94 Q HN 0.204 nan 8.270 nan 0.000 0.422 95 L N 0.368 121.587 121.223 -0.007 0.000 2.012 95 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 95 L C 2.174 179.065 176.870 0.035 0.000 1.073 95 L CA 2.046 56.886 54.840 -0.000 0.000 0.748 95 L CB -0.624 41.402 42.059 -0.054 0.000 0.891 95 L HN 0.165 nan 8.230 nan 0.000 0.431 96 A N -0.824 122.021 122.820 0.043 0.000 1.883 96 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 96 A C 2.012 179.633 177.584 0.062 0.000 1.186 96 A CA 2.044 54.126 52.037 0.075 0.000 0.624 96 A CB -0.877 18.167 19.000 0.074 0.000 0.822 96 A HN 0.549 nan 8.150 nan 0.000 0.444 97 D N 0.017 120.442 120.400 0.042 0.000 2.144 97 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 97 D C 1.788 178.101 176.300 0.022 0.000 0.978 97 D CA 1.599 55.619 54.000 0.033 0.000 0.833 97 D CB -0.343 40.471 40.800 0.025 0.000 0.961 97 D HN 0.742 nan 8.370 nan 0.000 0.470 98 I N -1.678 118.903 120.570 0.018 0.000 3.684 98 I HA 0.119 4.289 4.170 -0.000 0.000 0.304 98 I C 0.787 176.907 176.117 0.005 0.000 1.278 98 I CA -0.265 61.038 61.300 0.006 0.000 1.272 98 I CB 0.033 38.033 38.000 -0.000 0.000 1.029 98 I HN -0.272 nan 8.210 nan 0.000 0.458 99 S N 1.782 117.496 115.700 0.022 0.000 2.573 99 S HA 0.171 4.641 4.470 -0.000 0.000 0.297 99 S C 1.597 176.190 174.600 -0.012 0.000 1.280 99 S CA 0.434 58.648 58.200 0.024 0.000 1.061 99 S CB 1.010 64.243 63.200 0.056 0.000 0.812 99 S HN 0.557 nan 8.310 nan 0.000 0.500 100 A N 4.477 127.271 122.820 -0.044 0.000 2.024 100 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 100 A C 1.069 178.618 177.584 -0.058 0.000 1.164 100 A CA 0.973 52.962 52.037 -0.080 0.000 0.643 100 A CB -0.751 18.152 19.000 -0.163 0.000 0.806 100 A HN 0.840 nan 8.150 nan 0.000 0.451 101 C N -1.625 117.653 119.300 -0.036 0.000 2.454 101 C HA 0.639 5.099 4.460 -0.000 0.000 0.336 101 C C 0.987 175.954 174.990 -0.039 0.000 1.189 101 C CA -0.918 58.083 59.018 -0.028 0.000 1.877 101 C CB 1.149 28.885 27.740 -0.007 0.000 2.348 101 C HN 0.447 nan 8.230 nan 0.000 0.508 102 S N 0.314 115.979 115.700 -0.058 0.000 2.572 102 S HA 0.080 4.550 4.470 -0.000 0.000 0.279 102 S C -0.317 174.151 174.600 -0.220 0.000 1.341 102 S CA -0.132 58.005 58.200 -0.105 0.000 1.043 102 S CB -0.006 63.144 63.200 -0.083 0.000 0.887 102 S HN 0.743 nan 8.310 nan 0.000 0.516 103 D N 2.464 122.623 120.400 -0.401 0.000 2.450 103 D HA 0.313 4.953 4.640 -0.000 0.000 0.247 103 D C 0.007 175.683 176.300 -1.039 0.000 1.162 103 D CA 0.398 53.872 54.000 -0.875 0.000 0.879 103 D CB 0.480 40.459 40.800 -1.369 0.000 1.163 103 D HN 0.566 nan 8.370 nan 0.000 0.472 104 A N 3.889 126.124 122.820 -0.976 0.000 3.063 104 A HA 0.122 4.442 4.320 -0.000 0.000 0.263 104 A C -0.523 176.748 177.584 -0.521 0.000 1.736 104 A CA -0.377 51.355 52.037 -0.509 0.000 1.408 104 A CB -0.897 18.062 19.000 -0.068 0.000 1.108 104 A HN 0.565 nan 8.150 nan 0.000 0.621 105 Y N -0.236 119.838 120.300 -0.376 0.000 2.457 105 Y HA 0.177 4.727 4.550 -0.000 0.000 0.341 105 Y C 0.783 176.606 175.900 -0.127 0.000 1.240 105 Y CA -0.586 57.382 58.100 -0.220 0.000 1.437 105 Y CB 0.528 38.901 38.460 -0.144 0.000 1.328 105 Y HN 0.474 nan 8.280 nan 0.000 0.588 106 L N 6.630 127.899 121.223 0.076 0.000 2.513 106 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 106 L C -2.014 174.861 176.870 0.008 0.000 1.187 106 L CA -1.388 53.418 54.840 -0.057 0.000 0.895 106 L CB -0.202 41.699 42.059 -0.263 0.000 1.147 106 L HN 0.396 nan 8.230 nan 0.000 0.483 107 P HA 0.064 nan 4.420 nan 0.000 0.274 107 P C 0.042 177.419 177.300 0.128 0.000 1.260 107 P CA -0.285 62.857 63.100 0.070 0.000 0.793 107 P CB 0.721 32.455 31.700 0.057 0.000 1.048 108 E N -0.199 120.052 120.200 0.085 0.000 2.046 108 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 108 E C 0.779 177.415 176.600 0.061 0.000 0.982 108 E CA 0.715 57.166 56.400 0.086 0.000 0.800 108 E CB -0.123 29.594 29.700 0.028 0.000 0.756 108 E HN 0.338 nan 8.360 nan 0.000 0.449 109 N N 1.200 119.898 118.700 -0.004 0.000 3.250 109 N HA -0.034 4.706 4.740 -0.000 0.000 0.307 109 N C 0.452 175.903 175.510 -0.098 0.000 1.355 109 N CA -0.187 52.797 53.050 -0.110 0.000 1.192 109 N CB -0.288 38.146 38.487 -0.088 0.000 1.478 109 N HN 0.351 nan 8.380 nan 0.000 0.543 110 W N 0.456 121.731 121.300 -0.041 0.000 2.525 110 W HA 0.013 4.673 4.660 -0.000 0.000 0.259 110 W C 0.499 177.014 176.519 -0.007 0.000 1.253 110 W CA 0.024 57.345 57.345 -0.040 0.000 1.262 110 W CB -0.289 29.124 29.460 -0.078 0.000 1.122 110 W HN 0.184 nan 8.180 nan 0.000 0.607 111 K N 0.662 120.674 120.400 -0.646 0.000 2.280 111 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 111 K C 0.292 176.779 176.600 -0.188 0.000 1.047 111 K CA 1.045 57.011 56.287 -0.536 0.000 0.942 111 K CB -0.325 31.741 32.500 -0.723 0.000 0.739 111 K HN -0.112 nan 8.250 nan 0.000 0.457 112 D N 1.144 121.460 120.400 -0.140 0.000 2.336 112 D HA 0.024 4.664 4.640 -0.000 0.000 0.249 112 D C -1.645 174.648 176.300 -0.011 0.000 1.213 112 D CA -2.437 51.522 54.000 -0.068 0.000 0.870 112 D CB 1.278 42.036 40.800 -0.070 0.000 1.076 112 D HN -0.073 nan 8.370 nan 0.000 0.483 113 P HA -0.132 nan 4.420 nan 0.000 0.222 113 P C 0.861 178.156 177.300 -0.007 0.000 1.147 113 P CA 0.812 63.928 63.100 0.026 0.000 0.790 113 P CB 0.381 32.096 31.700 0.025 0.000 0.780 114 K N 0.005 120.387 120.400 -0.030 0.000 2.147 114 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 114 K C 2.024 178.591 176.600 -0.056 0.000 1.049 114 K CA 0.946 57.199 56.287 -0.057 0.000 0.936 114 K CB -0.140 32.315 32.500 -0.075 0.000 0.722 114 K HN 0.168 nan 8.250 nan 0.000 0.446 115 E N 0.933 121.114 120.200 -0.032 0.000 2.072 115 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 115 E C 2.066 178.649 176.600 -0.028 0.000 0.985 115 E CA 0.927 57.315 56.400 -0.021 0.000 0.801 115 E CB -0.098 29.604 29.700 0.003 0.000 0.750 115 E HN 0.367 nan 8.360 nan 0.000 0.452 116 I N 0.897 121.455 120.570 -0.019 0.000 2.252 116 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 116 I C 2.512 178.529 176.117 -0.167 0.000 1.102 116 I CA 0.831 62.091 61.300 -0.065 0.000 1.385 116 I CB -0.364 37.623 38.000 -0.022 0.000 1.064 116 I HN 0.063 nan 8.210 nan 0.000 0.414 117 L N 0.634 121.768 121.223 -0.148 0.000 2.083 117 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 117 L C 2.560 179.316 176.870 -0.190 0.000 1.083 117 L CA 1.482 56.198 54.840 -0.206 0.000 0.752 117 L CB -0.539 41.471 42.059 -0.080 0.000 0.899 117 L HN 0.196 nan 8.230 nan 0.000 0.433 118 K N -0.436 119.897 120.400 -0.112 0.000 2.057 118 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 118 K C 2.030 178.582 176.600 -0.079 0.000 1.049 118 K CA 1.274 57.523 56.287 -0.062 0.000 0.931 118 K CB -0.216 32.263 32.500 -0.036 0.000 0.714 118 K HN 0.087 nan 8.250 nan 0.000 0.440 119 V N 1.712 121.557 119.914 -0.115 0.000 2.358 119 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 119 V C 2.189 178.178 176.094 -0.176 0.000 1.047 119 V CA 1.537 63.766 62.300 -0.117 0.000 1.035 119 V CB -0.410 31.345 31.823 -0.114 0.000 0.658 119 V HN 0.263 nan 8.190 nan 0.000 0.452 120 L N -0.795 120.207 121.223 -0.369 0.000 2.012 120 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 120 L C 2.476 179.162 176.870 -0.305 0.000 1.073 120 L CA 1.446 55.914 54.840 -0.620 0.000 0.748 120 L CB -0.670 40.561 42.059 -1.380 0.000 0.891 120 L HN 0.332 nan 8.230 nan 0.000 0.431 121 L N -0.121 120.980 121.223 -0.203 0.000 2.012 121 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 121 L C 2.531 179.470 176.870 0.116 0.000 1.073 121 L CA 1.808 56.709 54.840 0.101 0.000 0.748 121 L CB -0.600 41.546 42.059 0.145 0.000 0.891 121 L HN 0.233 nan 8.230 nan 0.000 0.431 122 E N -0.353 119.880 120.200 0.055 0.000 2.077 122 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 122 E C 2.123 178.771 176.600 0.079 0.000 0.989 122 E CA 1.206 57.641 56.400 0.058 0.000 0.800 122 E CB -0.328 29.387 29.700 0.025 0.000 0.746 122 E HN 0.664 nan 8.360 nan 0.000 0.452 123 A N 1.920 124.799 122.820 0.098 0.000 1.877 123 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 123 A C 2.044 179.755 177.584 0.212 0.000 1.186 123 A CA 1.315 53.449 52.037 0.161 0.000 0.620 123 A CB -0.289 18.879 19.000 0.280 0.000 0.822 123 A HN 0.071 nan 8.150 nan 0.000 0.443 124 E N 0.037 120.405 120.200 0.280 0.000 2.077 124 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 124 E C 2.160 178.874 176.600 0.190 0.000 0.989 124 E CA 1.379 57.959 56.400 0.300 0.000 0.800 124 E CB -0.484 29.457 29.700 0.403 0.000 0.746 124 E HN 0.787 nan 8.360 nan 0.000 0.452 125 Q N -0.153 119.738 119.800 0.152 0.000 2.124 125 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 125 Q C 2.427 178.470 176.000 0.071 0.000 0.977 125 Q CA 1.339 57.202 55.803 0.100 0.000 0.850 125 Q CB -0.302 28.488 28.738 0.086 0.000 0.901 125 Q HN 0.315 nan 8.270 nan 0.000 0.429 126 C N 0.195 119.536 119.300 0.067 0.000 2.453 126 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 126 C C 2.837 177.835 174.990 0.013 0.000 1.262 126 C CA 0.975 60.011 59.018 0.029 0.000 1.718 126 C CB -0.991 26.761 27.740 0.021 0.000 2.031 126 C HN 0.597 nan 8.230 nan 0.000 0.480 127 A N 0.474 123.335 122.820 0.067 0.000 1.908 127 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 127 A C 2.078 179.742 177.584 0.134 0.000 1.181 127 A CA 2.056 54.149 52.037 0.093 0.000 0.627 127 A CB -0.730 18.421 19.000 0.252 0.000 0.818 127 A HN 0.682 nan 8.150 nan 0.000 0.445 128 I N -1.023 119.621 120.570 0.123 0.000 2.127 128 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 128 I C 2.816 178.972 176.117 0.065 0.000 1.075 128 I CA 1.626 62.987 61.300 0.101 0.000 1.334 128 I CB -0.361 37.675 38.000 0.060 0.000 1.040 128 I HN 0.293 nan 8.210 nan 0.000 0.405 129 R N 0.000 120.515 120.500 0.025 0.000 2.091 129 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 129 R C 2.333 178.610 176.300 -0.039 0.000 1.136 129 R CA 2.018 58.117 56.100 -0.003 0.000 0.959 129 R CB -0.572 29.722 30.300 -0.011 0.000 0.856 129 R HN 0.395 nan 8.270 nan 0.000 0.437 130 T N -0.413 114.076 114.554 -0.108 0.000 2.701 130 T HA -0.164 4.186 4.350 -0.000 0.000 0.263 130 T C 1.385 175.926 174.700 -0.265 0.000 1.040 130 T CA 1.364 63.308 62.100 -0.260 0.000 1.147 130 T CB -0.274 68.323 68.868 -0.450 0.000 0.865 130 T HN 0.450 nan 8.240 nan 0.000 0.426 131 W N 1.294 122.573 121.300 -0.035 0.000 2.518 131 W HA 0.105 4.765 4.660 -0.000 0.000 0.273 131 W C 2.507 178.988 176.519 -0.062 0.000 1.247 131 W CA -0.021 57.286 57.345 -0.063 0.000 1.288 131 W CB -0.027 29.368 29.460 -0.109 0.000 1.107 131 W HN 0.100 nan 8.180 nan 0.000 0.586 132 K N 1.509 121.999 120.400 0.150 0.000 2.057 132 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 132 K C 1.740 178.382 176.600 0.070 0.000 1.049 132 K CA 1.924 58.260 56.287 0.082 0.000 0.931 132 K CB -0.459 32.068 32.500 0.045 0.000 0.714 132 K HN 0.168 nan 8.250 nan 0.000 0.440 133 E N -0.330 119.894 120.200 0.041 0.000 2.077 133 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 133 E C 1.728 178.366 176.600 0.064 0.000 0.989 133 E CA 1.459 57.877 56.400 0.029 0.000 0.800 133 E CB 0.058 29.749 29.700 -0.015 0.000 0.746 133 E HN 0.144 nan 8.360 nan 0.000 0.452 134 V N 0.513 120.478 119.914 0.085 0.000 2.343 134 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 134 V C 2.539 178.740 176.094 0.179 0.000 1.051 134 V CA 1.638 64.019 62.300 0.136 0.000 1.036 134 V CB -0.507 31.452 31.823 0.226 0.000 0.654 134 V HN 0.544 nan 8.190 nan 0.000 0.451 135 C N -0.672 118.734 119.300 0.177 0.000 2.413 135 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 135 C C 1.428 176.626 174.990 0.346 0.000 1.248 135 C CA -0.005 59.172 59.018 0.265 0.000 1.742 135 C CB -1.015 26.814 27.740 0.149 0.000 2.017 135 C HN 0.558 nan 8.230 nan 0.000 0.481 139 Y N 3.938 124.261 120.300 0.039 0.000 2.804 139 Y HA 0.362 4.912 4.550 -0.000 0.000 0.338 139 Y C 1.461 177.272 175.900 -0.149 0.000 1.252 139 Y CA 1.085 59.070 58.100 -0.192 0.000 1.576 139 Y CB -0.349 38.040 38.460 -0.117 0.000 1.223 139 Y HN 0.830 nan 8.280 nan 0.000 0.536 140 G N 4.533 112.906 108.800 -0.712 0.000 2.148 140 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 140 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 140 G C 0.703 175.424 174.900 -0.299 0.000 0.981 140 G CA 0.711 45.435 45.100 -0.626 0.000 0.670 140 G HN 0.689 nan 8.290 nan 0.000 0.528 141 K N -1.513 118.775 120.400 -0.186 0.000 2.665 141 K HA 0.158 4.478 4.320 -0.000 0.000 0.197 141 K C -0.334 176.239 176.600 -0.044 0.000 1.463 141 K CA 0.167 56.399 56.287 -0.092 0.000 1.107 141 K CB 0.786 33.254 32.500 -0.052 0.000 1.584 141 K HN 0.102 nan 8.250 nan 0.000 0.558 142 D N 1.459 121.853 120.400 -0.011 0.000 2.404 142 D HA 0.230 4.870 4.640 -0.000 0.000 0.267 142 D C -2.322 174.020 176.300 0.071 0.000 1.194 142 D CA -2.259 51.759 54.000 0.031 0.000 0.910 142 D CB 1.562 42.395 40.800 0.055 0.000 1.090 142 D HN -0.199 nan 8.370 nan 0.000 0.511 143 P HA -0.160 nan 4.420 nan 0.000 0.216 143 P C 1.360 178.726 177.300 0.110 0.000 1.153 143 P CA 1.070 64.214 63.100 0.073 0.000 0.858 143 P CB 0.415 32.131 31.700 0.027 0.000 0.789 144 R N -0.467 120.074 120.500 0.068 0.000 2.070 144 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 144 R C 2.013 178.345 176.300 0.053 0.000 1.137 144 R CA 2.482 58.611 56.100 0.049 0.000 0.945 144 R CB -1.600 28.718 30.300 0.029 0.000 0.845 144 R HN 0.038 nan 8.270 nan 0.000 0.430 145 T N 0.141 114.736 114.554 0.070 0.000 2.746 145 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 145 T C 1.394 176.140 174.700 0.076 0.000 1.039 145 T CA 1.531 63.671 62.100 0.068 0.000 1.142 145 T CB -0.575 68.344 68.868 0.086 0.000 0.866 145 T HN 0.362 nan 8.240 nan 0.000 0.444 146 Y N 2.174 122.490 120.300 0.026 0.000 2.128 146 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 146 Y C 2.262 178.165 175.900 0.004 0.000 1.154 146 Y CA 1.795 59.916 58.100 0.036 0.000 1.149 146 Y CB -0.566 37.927 38.460 0.054 0.000 0.976 146 Y HN 0.186 nan 8.280 nan 0.000 0.505 147 D N -0.309 120.111 120.400 0.033 0.000 2.123 147 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 147 D C 2.104 178.299 176.300 -0.175 0.000 0.992 147 D CA 1.886 55.850 54.000 -0.059 0.000 0.833 147 D CB -0.319 40.501 40.800 0.033 0.000 0.954 147 D HN 0.458 nan 8.370 nan 0.000 0.455 148 L N -0.054 121.082 121.223 -0.145 0.000 2.027 148 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 148 L C 2.650 179.317 176.870 -0.340 0.000 1.074 148 L CA 1.114 55.835 54.840 -0.198 0.000 0.745 148 L CB -0.630 41.346 42.059 -0.138 0.000 0.898 148 L HN 0.064 nan 8.230 nan 0.000 0.433 149 A N -0.372 122.260 122.820 -0.313 0.000 1.902 149 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 149 A C 2.318 179.641 177.584 -0.434 0.000 1.181 149 A CA 1.771 53.588 52.037 -0.368 0.000 0.623 149 A CB -0.626 18.335 19.000 -0.065 0.000 0.818 149 A HN 0.505 nan 8.150 nan 0.000 0.443 150 Q N 0.027 119.531 119.800 -0.494 0.000 2.084 150 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 150 Q C 2.208 178.000 176.000 -0.347 0.000 0.978 150 Q CA 1.722 57.242 55.803 -0.472 0.000 0.844 150 Q CB -0.345 28.005 28.738 -0.646 0.000 0.898 150 Q HN 0.688 nan 8.270 nan 0.000 0.426 151 R N -0.096 120.206 120.500 -0.329 0.000 2.083 151 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 151 R C 2.556 178.630 176.300 -0.377 0.000 1.137 151 R CA 1.666 57.601 56.100 -0.275 0.000 0.951 151 R CB -0.361 29.808 30.300 -0.217 0.000 0.851 151 R HN 0.354 nan 8.270 nan 0.000 0.434 152 I N 0.790 120.997 120.570 -0.606 0.000 2.142 152 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 152 I C 2.557 178.217 176.117 -0.761 0.000 1.078 152 I CA 1.057 61.751 61.300 -1.011 0.000 1.343 152 I CB -0.318 36.724 38.000 -1.598 0.000 1.046 152 I HN 0.220 nan 8.210 nan 0.000 0.405 153 L N 0.455 121.345 121.223 -0.555 0.000 2.021 153 L HA -0.347 3.993 4.340 -0.000 0.000 0.215 153 L C 2.658 179.387 176.870 -0.235 0.000 1.074 153 L CA 1.858 56.544 54.840 -0.256 0.000 0.760 153 L CB -0.392 41.583 42.059 -0.139 0.000 0.889 153 L HN 0.406 nan 8.230 nan 0.000 0.433 154 Q N -0.436 119.214 119.800 -0.249 0.000 2.112 154 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 154 Q C 1.989 177.846 176.000 -0.239 0.000 0.987 154 Q CA 2.224 57.910 55.803 -0.196 0.000 0.858 154 Q CB 0.037 28.678 28.738 -0.161 0.000 0.905 154 Q HN 0.592 nan 8.270 nan 0.000 0.420 155 E N -0.456 119.561 120.200 -0.306 0.000 2.158 155 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 155 E C 1.855 177.996 176.600 -0.764 0.000 0.982 155 E CA 0.585 56.729 56.400 -0.427 0.000 0.823 155 E CB 0.187 29.758 29.700 -0.215 0.000 0.766 155 E HN 0.330 nan 8.360 nan 0.000 0.468 156 E N 0.843 120.748 120.200 -0.493 0.000 2.106 156 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 156 E C 2.174 178.637 176.600 -0.227 0.000 0.984 156 E CA 0.675 56.889 56.400 -0.311 0.000 0.806 156 E CB -0.208 29.471 29.700 -0.035 0.000 0.750 156 E HN 0.352 nan 8.360 nan 0.000 0.458 157 I N 1.396 121.842 120.570 -0.207 0.000 2.208 157 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 157 I C 2.329 178.305 176.117 -0.234 0.000 1.097 157 I CA 1.305 62.512 61.300 -0.155 0.000 1.363 157 I CB -0.239 37.691 38.000 -0.116 0.000 1.051 157 I HN 0.090 nan 8.210 nan 0.000 0.413 158 E N -0.174 119.805 120.200 -0.368 0.000 2.077 158 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 158 E C 2.080 178.036 176.600 -1.073 0.000 0.989 158 E CA 1.277 57.345 56.400 -0.553 0.000 0.800 158 E CB -0.212 29.206 29.700 -0.470 0.000 0.746 158 E HN 0.663 nan 8.360 nan 0.000 0.452 159 H N 0.217 118.658 119.070 -1.050 0.000 2.321 159 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 159 H C 2.295 177.297 175.328 -0.543 0.000 1.087 159 H CA 0.895 56.326 56.048 -1.029 0.000 1.319 159 H CB 0.096 29.634 29.762 -0.373 0.000 1.379 159 H HN 0.159 nan 8.280 nan 0.000 0.501 160 E N 1.082 121.242 120.200 -0.067 0.000 2.085 160 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 160 E C 2.432 179.063 176.600 0.051 0.000 0.994 160 E CA 0.881 57.340 56.400 0.099 0.000 0.801 160 E CB -0.061 29.689 29.700 0.084 0.000 0.743 160 E HN 0.457 nan 8.360 nan 0.000 0.453 161 A N 0.754 123.535 122.820 -0.065 0.000 1.933 161 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 161 A C 1.771 179.435 177.584 0.135 0.000 1.175 161 A CA 1.264 53.315 52.037 0.023 0.000 0.628 161 A CB -0.907 18.091 19.000 -0.004 0.000 0.814 161 A HN 0.424 nan 8.150 nan 0.000 0.444 162 W N -0.673 120.549 121.300 -0.130 0.000 2.354 162 W HA -0.078 4.582 4.660 -0.000 0.000 0.315 162 W C 1.956 178.388 176.519 -0.146 0.000 1.206 162 W CA 0.691 57.898 57.345 -0.230 0.000 1.290 162 W CB -1.682 27.482 29.460 -0.493 0.000 1.152 162 W HN 0.388 nan 8.180 nan 0.000 0.489 163 F N -0.181 119.958 119.950 0.316 0.000 2.259 163 F HA -0.037 4.489 4.527 -0.000 0.000 0.298 163 F C 2.342 178.252 175.800 0.183 0.000 1.088 163 F CA 0.584 58.702 58.000 0.197 0.000 1.358 163 F CB -1.611 37.481 39.000 0.153 0.000 1.040 163 F HN -0.226 nan 8.300 nan 0.000 0.505 164 L N -0.106 121.333 121.223 0.360 0.000 2.083 164 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 164 L C 2.486 179.545 176.870 0.315 0.000 1.083 164 L CA 1.612 56.669 54.840 0.362 0.000 0.752 164 L CB -0.552 41.651 42.059 0.240 0.000 0.899 164 L HN 0.181 nan 8.230 nan 0.000 0.433 165 E N 0.256 120.593 120.200 0.228 0.000 2.150 165 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 165 E C 2.281 178.965 176.600 0.140 0.000 0.985 165 E CA 0.763 57.265 56.400 0.169 0.000 0.814 165 E CB 0.104 29.886 29.700 0.137 0.000 0.752 165 E HN 0.449 nan 8.360 nan 0.000 0.466 166 L N 0.196 121.511 121.223 0.154 0.000 2.068 166 L HA -0.095 4.245 4.340 -0.000 0.000 0.204 166 L C 2.526 179.421 176.870 0.042 0.000 1.076 166 L CA 0.584 55.487 54.840 0.105 0.000 0.753 166 L CB -0.305 41.844 42.059 0.150 0.000 0.910 166 L HN 0.210 nan 8.230 nan 0.000 0.439 167 L N -1.699 119.533 121.223 0.015 0.000 2.005 167 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 167 L C 0.654 177.289 176.870 -0.392 0.000 1.072 167 L CA 1.193 55.886 54.840 -0.246 0.000 0.744 167 L CB -0.062 41.746 42.059 -0.418 0.000 0.895 167 L HN 0.095 nan 8.230 nan 0.000 0.433 168 Y N -1.903 118.436 120.300 0.065 0.000 2.654 168 Y HA 0.419 4.969 4.550 -0.000 0.000 0.328 168 Y C 1.083 177.011 175.900 0.047 0.000 1.174 168 Y CA -0.775 57.355 58.100 0.049 0.000 1.293 168 Y CB 0.412 38.901 38.460 0.048 0.000 1.464 168 Y HN -0.233 nan 8.280 nan 0.000 0.559 169 G N 0.320 109.245 108.800 0.208 0.000 3.562 169 G HA2 0.101 4.061 3.960 -0.000 0.000 0.279 169 G HA3 0.101 4.061 3.960 -0.000 0.000 0.279 169 G C -0.039 174.927 174.900 0.110 0.000 1.314 169 G CA -0.407 44.765 45.100 0.121 0.000 1.189 169 G HN 0.361 nan 8.290 nan 0.000 0.562 170 R N 1.479 122.063 120.500 0.140 0.000 2.210 170 R HA 0.299 4.639 4.340 -0.000 0.000 0.338 170 R C -2.216 174.137 176.300 0.089 0.000 1.062 170 R CA -1.675 54.485 56.100 0.101 0.000 0.902 170 R CB 0.936 31.294 30.300 0.097 0.000 1.050 170 R HN 0.032 nan 8.270 nan 0.000 0.461 171 P HA -0.033 nan 4.420 nan 0.000 0.268 171 P C -0.474 176.870 177.300 0.073 0.000 1.208 171 P CA 0.140 63.277 63.100 0.061 0.000 0.777 171 P CB 1.403 33.130 31.700 0.045 0.000 0.875 172 S N 0.789 116.540 115.700 0.085 0.000 5.839 172 S HA 0.479 4.949 4.470 -0.000 0.000 0.120 172 S C 0.653 175.328 174.600 0.125 0.000 1.161 172 S CA 0.476 58.740 58.200 0.108 0.000 1.301 172 S CB -0.106 63.185 63.200 0.151 0.000 2.063 172 S HN 0.547 nan 8.310 nan 0.000 0.666 173 G N 1.298 110.201 108.800 0.172 0.000 3.366 173 G HA2 0.613 4.573 3.960 -0.000 0.000 0.179 173 G HA3 0.613 4.573 3.960 -0.000 0.000 0.179 173 G C -1.150 173.853 174.900 0.170 0.000 1.143 173 G CA 0.099 45.317 45.100 0.197 0.000 0.810 173 G HN 0.832 nan 8.290 nan 0.000 0.697 174 H N 0.000 119.095 119.070 0.041 0.000 2.539 174 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 174 H CA 0.000 56.015 56.048 -0.056 0.000 1.023 174 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 174 H HN 0.000 nan 8.280 nan 0.000 0.496