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 1vea_1_B DATA FIRST_RESID 5 DATA SEQUENCE KERRIGRLSV LLLLNEAEES TQVEELERDG WKVCLGKVGS MDAHKVIAAI DATA SEQUENCE ETASKKSGVI QSEGYRESHA LYHATMEALH GVTRGEMLLG SLLRTVGLRF DATA SEQUENCE AVLRGNPYES EAEGDWIAVS LYGTIGAPIK GLEHETFGVG INHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.621 176.600 0.036 0.000 0.988 5 K CA 0.000 56.305 56.287 0.029 0.000 0.838 5 K CB 0.000 32.526 32.500 0.044 0.000 1.064 6 E N 0.756 120.988 120.200 0.053 0.000 2.272 6 E HA 0.414 4.764 4.350 0.000 0.000 0.269 6 E C -0.679 175.997 176.600 0.127 0.000 0.877 6 E CA -1.053 55.384 56.400 0.062 0.000 0.755 6 E CB 2.404 32.125 29.700 0.034 0.000 1.192 6 E HN 0.444 nan 8.360 nan 0.000 0.422 7 R N 2.040 122.637 120.500 0.161 0.000 3.541 7 R HA 0.146 4.486 4.340 0.000 0.000 0.277 7 R C -0.219 176.264 176.300 0.305 0.000 1.539 7 R CA -0.097 56.206 56.100 0.339 0.000 1.338 7 R CB -0.022 30.435 30.300 0.261 0.000 1.343 7 R HN 0.142 nan 8.270 nan 0.000 0.623 8 R N 1.176 121.752 120.500 0.126 0.000 2.272 8 R HA 0.092 4.432 4.340 0.000 0.000 0.334 8 R C 1.363 177.607 176.300 -0.094 0.000 1.117 8 R CA -0.114 55.993 56.100 0.013 0.000 0.966 8 R CB 0.611 30.900 30.300 -0.019 0.000 1.049 8 R HN 0.289 nan 8.270 nan 0.000 0.477 9 I N 2.518 123.024 120.570 -0.106 0.000 2.208 9 I HA -0.222 3.948 4.170 0.000 0.000 0.245 9 I C 1.858 177.840 176.117 -0.225 0.000 1.097 9 I CA 1.840 62.943 61.300 -0.328 0.000 1.363 9 I CB -0.052 37.910 38.000 -0.064 0.000 1.051 9 I HN 0.768 nan 8.210 nan 0.000 0.413 10 G N 0.482 109.216 108.800 -0.110 0.000 2.414 10 G HA2 -0.296 3.664 3.960 0.000 0.000 0.215 10 G HA3 -0.296 3.664 3.960 0.000 0.000 0.215 10 G C 1.751 176.614 174.900 -0.062 0.000 1.188 10 G CA 0.832 45.894 45.100 -0.063 0.000 0.783 10 G HN 0.375 nan 8.290 nan 0.000 0.537 11 R N 0.057 120.520 120.500 -0.061 0.000 2.094 11 R HA -0.045 4.295 4.340 0.000 0.000 0.239 11 R C 2.635 178.886 176.300 -0.082 0.000 1.137 11 R CA 1.539 57.611 56.100 -0.047 0.000 0.943 11 R CB -0.480 29.795 30.300 -0.042 0.000 0.850 11 R HN 0.393 nan 8.270 nan 0.000 0.433 12 L N 0.071 121.200 121.223 -0.157 0.000 1.989 12 L HA -0.222 4.118 4.340 0.000 0.000 0.211 12 L C 2.775 179.533 176.870 -0.187 0.000 1.071 12 L CA 1.740 56.448 54.840 -0.221 0.000 0.749 12 L CB -0.722 41.071 42.059 -0.444 0.000 0.890 12 L HN 0.328 nan 8.230 nan 0.000 0.431 13 S N -0.369 115.215 115.700 -0.194 0.000 2.365 13 S HA -0.191 4.279 4.470 0.000 0.000 0.225 13 S C 1.943 176.519 174.600 -0.040 0.000 1.039 13 S CA 1.778 59.908 58.200 -0.117 0.000 1.033 13 S CB -0.234 62.911 63.200 -0.093 0.000 0.887 13 S HN 0.197 nan 8.310 nan 0.000 0.447 14 V N 1.891 121.801 119.914 -0.008 0.000 2.307 14 V HA -0.094 4.026 4.120 0.000 0.000 0.245 14 V C 2.421 178.527 176.094 0.021 0.000 1.045 14 V CA 1.782 64.121 62.300 0.064 0.000 1.024 14 V CB -0.695 31.218 31.823 0.150 0.000 0.651 14 V HN 0.474 nan 8.190 nan 0.000 0.449 15 L N -0.690 120.521 121.223 -0.020 0.000 2.042 15 L HA -0.223 4.117 4.340 0.000 0.000 0.210 15 L C 2.483 179.329 176.870 -0.041 0.000 1.076 15 L CA 1.429 56.245 54.840 -0.039 0.000 0.749 15 L CB -0.653 41.376 42.059 -0.049 0.000 0.893 15 L HN 0.341 nan 8.230 nan 0.000 0.432 16 L N -0.210 120.985 121.223 -0.046 0.000 2.012 16 L HA -0.225 4.115 4.340 0.000 0.000 0.210 16 L C 2.360 179.218 176.870 -0.020 0.000 1.073 16 L CA 1.586 56.403 54.840 -0.040 0.000 0.748 16 L CB -0.444 41.584 42.059 -0.052 0.000 0.891 16 L HN 0.138 nan 8.230 nan 0.000 0.431 17 L N -0.585 120.639 121.223 0.001 0.000 2.017 17 L HA -0.166 4.174 4.340 0.000 0.000 0.208 17 L C 2.003 178.875 176.870 0.003 0.000 1.073 17 L CA 1.858 56.716 54.840 0.031 0.000 0.745 17 L CB -0.618 41.492 42.059 0.086 0.000 0.894 17 L HN 0.266 nan 8.230 nan 0.000 0.432 18 L N -0.415 120.783 121.223 -0.041 0.000 2.650 18 L HA 0.023 4.363 4.340 0.000 0.000 0.235 18 L C -0.017 176.796 176.870 -0.096 0.000 1.149 18 L CA 0.201 54.964 54.840 -0.128 0.000 0.887 18 L CB -0.845 41.109 42.059 -0.176 0.000 1.021 18 L HN 0.370 nan 8.230 nan 0.000 0.441 19 N N 0.065 118.733 118.700 -0.054 0.000 2.524 19 N HA 0.148 4.888 4.740 0.000 0.000 0.261 19 N C -0.049 175.445 175.510 -0.026 0.000 0.998 19 N CA -0.244 52.781 53.050 -0.042 0.000 0.915 19 N CB 1.033 39.498 38.487 -0.038 0.000 1.187 19 N HN 0.060 nan 8.380 nan 0.000 0.507 20 E N 1.013 121.202 120.200 -0.019 0.000 2.416 20 E HA 0.112 4.462 4.350 0.000 0.000 0.189 20 E C -0.244 176.349 176.600 -0.012 0.000 1.091 20 E CA -0.099 56.295 56.400 -0.010 0.000 0.889 20 E CB 0.390 30.091 29.700 0.002 0.000 1.015 20 E HN 0.411 nan 8.360 nan 0.000 0.479 21 A N 1.846 124.657 122.820 -0.016 0.000 2.293 21 A HA 0.281 4.601 4.320 0.000 0.000 0.312 21 A C -0.436 177.141 177.584 -0.012 0.000 1.309 21 A CA -0.676 51.353 52.037 -0.013 0.000 0.839 21 A CB 0.355 19.346 19.000 -0.014 0.000 1.155 21 A HN 0.107 nan 8.150 nan 0.000 0.501 22 E N 1.559 121.753 120.200 -0.010 0.000 2.273 22 E HA -0.226 4.124 4.350 0.000 0.000 0.177 22 E C 0.816 177.411 176.600 -0.009 0.000 1.511 22 E CA 1.242 57.638 56.400 -0.008 0.000 0.675 22 E CB -1.430 28.267 29.700 -0.005 0.000 1.094 22 E HN 1.043 nan 8.360 nan 0.000 0.348 23 E N -1.038 119.155 120.200 -0.012 0.000 2.268 23 E HA -0.126 4.224 4.350 0.000 0.000 0.195 23 E C 1.699 178.296 176.600 -0.006 0.000 0.995 23 E CA 1.119 57.511 56.400 -0.013 0.000 0.836 23 E CB -0.015 29.673 29.700 -0.020 0.000 0.763 23 E HN 0.214 nan 8.360 nan 0.000 0.491 24 S N 0.949 116.647 115.700 -0.004 0.000 2.359 24 S HA -0.227 4.243 4.470 0.000 0.000 0.223 24 S C 2.271 176.876 174.600 0.007 0.000 1.039 24 S CA 2.571 60.772 58.200 0.002 0.000 1.042 24 S CB -0.740 62.461 63.200 0.001 0.000 0.915 24 S HN 0.673 nan 8.310 nan 0.000 0.439 25 T N -1.326 113.232 114.554 0.006 0.000 2.978 25 T HA 0.060 4.410 4.350 0.000 0.000 0.262 25 T C 1.921 176.628 174.700 0.012 0.000 1.063 25 T CA 1.148 63.254 62.100 0.010 0.000 1.140 25 T CB -0.501 68.371 68.868 0.007 0.000 0.886 25 T HN 0.497 nan 8.240 nan 0.000 0.470 26 Q N 0.259 120.062 119.800 0.005 0.000 2.224 26 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 26 Q C 2.211 178.215 176.000 0.007 0.000 0.970 26 Q CA 0.956 56.760 55.803 0.001 0.000 0.865 26 Q CB -0.121 28.610 28.738 -0.011 0.000 0.922 26 Q HN 0.476 nan 8.270 nan 0.000 0.445 27 V N 0.560 120.481 119.914 0.011 0.000 2.346 27 V HA -0.190 3.930 4.120 0.000 0.000 0.244 27 V C 1.913 178.034 176.094 0.045 0.000 1.037 27 V CA 1.674 63.988 62.300 0.023 0.000 1.029 27 V CB -0.327 31.508 31.823 0.020 0.000 0.663 27 V HN 0.356 nan 8.190 nan 0.000 0.454 28 E N -0.097 120.126 120.200 0.039 0.000 2.118 28 E HA -0.260 4.090 4.350 0.000 0.000 0.195 28 E C 2.190 178.827 176.600 0.062 0.000 0.992 28 E CA 1.447 57.875 56.400 0.047 0.000 0.804 28 E CB -0.065 29.655 29.700 0.034 0.000 0.741 28 E HN 0.679 nan 8.360 nan 0.000 0.458 29 E N 0.051 120.286 120.200 0.059 0.000 2.150 29 E HA -0.182 4.168 4.350 0.000 0.000 0.193 29 E C 1.889 178.566 176.600 0.129 0.000 0.985 29 E CA 0.594 57.039 56.400 0.074 0.000 0.814 29 E CB 0.102 29.835 29.700 0.055 0.000 0.752 29 E HN 0.113 nan 8.360 nan 0.000 0.466 30 L N 1.152 122.459 121.223 0.139 0.000 2.095 30 L HA -0.111 4.229 4.340 0.000 0.000 0.204 30 L C 2.086 179.147 176.870 0.318 0.000 1.080 30 L CA 1.554 56.549 54.840 0.258 0.000 0.759 30 L CB -0.600 41.521 42.059 0.103 0.000 0.914 30 L HN 0.048 nan 8.230 nan 0.000 0.439 31 E N -0.395 119.917 120.200 0.187 0.000 2.110 31 E HA -0.244 4.106 4.350 0.000 0.000 0.193 31 E C 2.218 178.886 176.600 0.113 0.000 0.988 31 E CA 0.838 57.328 56.400 0.150 0.000 0.804 31 E CB -0.190 29.569 29.700 0.098 0.000 0.745 31 E HN 0.375 nan 8.360 nan 0.000 0.458 32 R N 1.107 121.668 120.500 0.101 0.000 2.189 32 R HA -0.116 4.224 4.340 0.000 0.000 0.223 32 R C 0.985 177.321 176.300 0.060 0.000 1.092 32 R CA 1.000 57.141 56.100 0.069 0.000 0.989 32 R CB 0.192 30.528 30.300 0.061 0.000 0.876 32 R HN -0.077 nan 8.270 nan 0.000 0.457 33 D N -0.789 119.671 120.400 0.100 0.000 2.491 33 D HA 0.142 4.782 4.640 0.000 0.000 0.228 33 D C 0.461 176.671 176.300 -0.151 0.000 1.183 33 D CA 0.539 54.562 54.000 0.038 0.000 0.827 33 D CB 0.432 41.329 40.800 0.161 0.000 0.989 33 D HN 0.422 nan 8.370 nan 0.000 0.494 34 G N 0.107 108.851 108.800 -0.095 0.000 2.179 34 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 34 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 34 G C 0.148 174.950 174.900 -0.162 0.000 0.977 34 G CA 0.111 45.106 45.100 -0.175 0.000 0.641 34 G HN 0.299 nan 8.290 nan 0.000 0.533 35 W N 1.225 122.549 121.300 0.040 0.000 2.313 35 W HA 0.685 5.345 4.660 0.000 0.000 0.328 35 W C 0.523 177.063 176.519 0.035 0.000 1.197 35 W CA -0.858 56.511 57.345 0.039 0.000 1.235 35 W CB 0.824 30.308 29.460 0.038 0.000 1.158 35 W HN -0.212 nan 8.180 nan 0.000 0.578 36 K N 2.555 123.142 120.400 0.312 0.000 2.235 36 K HA 0.532 4.852 4.320 0.000 0.000 0.266 36 K C -0.413 176.289 176.600 0.171 0.000 0.980 36 K CA -0.648 55.749 56.287 0.184 0.000 0.849 36 K CB 1.560 34.142 32.500 0.137 0.000 1.098 36 K HN 0.268 nan 8.250 nan 0.000 0.445 37 V N 0.657 120.646 119.914 0.126 0.000 3.234 37 V HA 0.570 4.690 4.120 0.000 0.000 0.317 37 V C -0.213 175.936 176.094 0.091 0.000 1.147 37 V CA -0.833 61.524 62.300 0.095 0.000 1.037 37 V CB 2.042 33.907 31.823 0.070 0.000 1.148 37 V HN 0.968 nan 8.190 nan 0.000 0.455 38 C N 1.770 121.128 119.300 0.097 0.000 3.246 38 C HA 0.540 5.000 4.460 0.000 0.000 0.448 38 C C -1.759 173.335 174.990 0.173 0.000 0.919 38 C CA -0.408 58.688 59.018 0.130 0.000 1.207 38 C CB -0.728 27.108 27.740 0.159 0.000 1.630 38 C HN 0.725 nan 8.230 nan 0.000 0.632 39 L N 5.427 126.682 121.223 0.053 0.000 2.230 39 L HA 1.121 5.461 4.340 0.000 0.000 0.255 39 L C 0.938 177.471 176.870 -0.561 0.000 1.039 39 L CA 0.748 55.472 54.840 -0.194 0.000 0.846 39 L CB 1.643 43.597 42.059 -0.175 0.000 1.419 39 L HN 1.251 nan 8.230 nan 0.000 0.435 40 G N -0.602 107.504 108.800 -1.156 0.000 2.335 40 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 40 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 40 G C -1.919 172.478 174.900 -0.839 0.000 1.261 40 G CA -0.635 43.871 45.100 -0.990 0.000 0.871 40 G HN 0.380 nan 8.290 nan 0.000 0.491 41 K N -1.329 118.855 120.400 -0.360 0.000 2.556 41 K HA 0.697 5.017 4.320 0.000 0.000 0.274 41 K C -1.746 174.903 176.600 0.082 0.000 0.966 41 K CA -0.760 55.467 56.287 -0.099 0.000 0.865 41 K CB 3.009 35.461 32.500 -0.080 0.000 1.444 41 K HN 0.542 nan 8.250 nan 0.000 0.433 42 V N 0.069 120.039 119.914 0.093 0.000 2.891 42 V HA 0.327 4.447 4.120 0.000 0.000 0.304 42 V C 0.389 176.510 176.094 0.045 0.000 1.171 42 V CA -0.775 61.578 62.300 0.088 0.000 0.943 42 V CB 1.862 33.756 31.823 0.119 0.000 1.037 42 V HN 1.037 nan 8.190 nan 0.000 0.427 43 G N 1.360 110.177 108.800 0.030 0.000 3.284 43 G HA2 0.280 4.240 3.960 0.000 0.000 0.236 43 G HA3 0.280 4.240 3.960 0.000 0.000 0.236 43 G C 0.373 175.282 174.900 0.015 0.000 1.158 43 G CA 0.559 45.669 45.100 0.016 0.000 0.774 43 G HN 0.603 nan 8.290 nan 0.000 0.545 44 S N -0.472 115.241 115.700 0.021 0.000 2.536 44 S HA 0.545 5.015 4.470 0.000 0.000 0.298 44 S C 0.603 175.212 174.600 0.014 0.000 1.083 44 S CA -0.746 57.465 58.200 0.018 0.000 0.995 44 S CB 1.664 64.877 63.200 0.022 0.000 1.058 44 S HN 0.116 nan 8.310 nan 0.000 0.488 45 M N 2.529 122.134 119.600 0.009 0.000 2.337 45 M HA 0.279 4.760 4.480 0.000 0.000 0.256 45 M C -0.096 176.201 176.300 -0.004 0.000 1.075 45 M CA -0.005 55.294 55.300 -0.001 0.000 1.024 45 M CB 0.042 32.641 32.600 -0.003 0.000 1.429 45 M HN 0.729 nan 8.290 nan 0.000 0.497 46 D N 1.182 121.588 120.400 0.011 0.000 2.450 46 D HA 0.127 4.767 4.640 0.000 0.000 0.247 46 D C 1.151 177.468 176.300 0.027 0.000 1.162 46 D CA 0.621 54.635 54.000 0.024 0.000 0.879 46 D CB 1.309 42.137 40.800 0.048 0.000 1.163 46 D HN 0.355 nan 8.370 nan 0.000 0.472 47 A N 4.242 127.076 122.820 0.023 0.000 1.869 47 A HA -0.320 4.000 4.320 0.000 0.000 0.218 47 A C 2.020 179.651 177.584 0.079 0.000 1.203 47 A CA 2.385 54.438 52.037 0.027 0.000 0.638 47 A CB -1.277 17.741 19.000 0.030 0.000 0.831 47 A HN 0.922 nan 8.150 nan 0.000 0.450 48 H N -0.027 119.054 119.070 0.019 0.000 2.289 48 H HA -0.165 4.391 4.556 0.000 0.000 0.294 48 H C 2.314 177.650 175.328 0.013 0.000 1.095 48 H CA 3.823 59.884 56.048 0.022 0.000 1.256 48 H CB -0.386 29.384 29.762 0.014 0.000 1.359 48 H HN 0.468 nan 8.280 nan 0.000 0.487 49 K N 0.163 120.556 120.400 -0.011 0.000 2.063 49 K HA -0.064 4.256 4.320 0.000 0.000 0.208 49 K C 2.574 179.126 176.600 -0.080 0.000 1.048 49 K CA 1.721 57.965 56.287 -0.070 0.000 0.928 49 K CB -1.110 31.397 32.500 0.012 0.000 0.713 49 K HN 0.279 nan 8.250 nan 0.000 0.442 50 V N 1.041 120.925 119.914 -0.050 0.000 2.379 50 V HA -0.134 3.986 4.120 0.000 0.000 0.245 50 V C 2.586 178.618 176.094 -0.104 0.000 1.044 50 V CA 1.603 63.866 62.300 -0.062 0.000 1.036 50 V CB -0.414 31.378 31.823 -0.051 0.000 0.664 50 V HN 0.726 nan 8.190 nan 0.000 0.453 51 I N 0.284 120.808 120.570 -0.076 0.000 2.830 51 I HA 0.057 4.227 4.170 0.000 0.000 0.263 51 I C 2.129 178.189 176.117 -0.095 0.000 1.230 51 I CA 1.696 62.965 61.300 -0.052 0.000 1.480 51 I CB -0.753 37.306 38.000 0.100 0.000 1.095 51 I HN 0.057 nan 8.210 nan 0.000 0.455 52 A N 1.335 124.062 122.820 -0.155 0.000 1.843 52 A HA 0.253 4.573 4.320 0.000 0.000 0.213 52 A C 2.574 180.090 177.584 -0.113 0.000 1.202 52 A CA 1.424 53.356 52.037 -0.174 0.000 0.607 52 A CB -1.356 17.470 19.000 -0.290 0.000 0.847 52 A HN 0.537 nan 8.150 nan 0.000 0.445 53 A N 0.140 122.904 122.820 -0.092 0.000 1.892 53 A HA -0.173 4.147 4.320 0.000 0.000 0.218 53 A C 2.154 179.701 177.584 -0.063 0.000 1.188 53 A CA 1.806 53.826 52.037 -0.028 0.000 0.631 53 A CB -0.725 18.296 19.000 0.034 0.000 0.822 53 A HN 0.509 nan 8.150 nan 0.000 0.447 54 I N -1.076 119.367 120.570 -0.211 0.000 2.163 54 I HA -0.239 3.931 4.170 0.000 0.000 0.240 54 I C 2.608 178.614 176.117 -0.184 0.000 1.081 54 I CA 1.728 62.803 61.300 -0.376 0.000 1.353 54 I CB -0.458 37.231 38.000 -0.518 0.000 1.054 54 I HN 0.540 nan 8.210 nan 0.000 0.407 55 E N 0.529 120.653 120.200 -0.126 0.000 2.097 55 E HA -0.247 4.103 4.350 0.000 0.000 0.196 55 E C 2.019 178.586 176.600 -0.054 0.000 1.000 55 E CA 2.119 58.471 56.400 -0.080 0.000 0.804 55 E CB 0.068 29.725 29.700 -0.073 0.000 0.740 55 E HN 0.413 nan 8.360 nan 0.000 0.454 56 T N 0.311 114.838 114.554 -0.044 0.000 2.588 56 T HA -0.128 4.222 4.350 0.000 0.000 0.261 56 T C 1.863 176.573 174.700 0.018 0.000 1.069 56 T CA 1.607 63.699 62.100 -0.014 0.000 1.172 56 T CB -0.497 68.366 68.868 -0.008 0.000 0.863 56 T HN 0.371 nan 8.240 nan 0.000 0.408 57 A N 1.141 123.994 122.820 0.054 0.000 2.084 57 A HA -0.139 4.181 4.320 0.000 0.000 0.221 57 A C 2.498 180.139 177.584 0.096 0.000 1.161 57 A CA 2.099 54.205 52.037 0.115 0.000 0.653 57 A CB -0.720 18.446 19.000 0.277 0.000 0.802 57 A HN 0.469 nan 8.150 nan 0.000 0.457 58 S N -0.736 114.992 115.700 0.047 0.000 2.406 58 S HA -0.030 4.440 4.470 0.000 0.000 0.224 58 S C 1.867 176.483 174.600 0.026 0.000 1.030 58 S CA 1.095 59.318 58.200 0.037 0.000 0.958 58 S CB -0.083 63.114 63.200 -0.004 0.000 0.811 58 S HN 0.654 nan 8.310 nan 0.000 0.489 59 K N 1.574 121.979 120.400 0.009 0.000 2.062 59 K HA -0.090 4.230 4.320 0.000 0.000 0.205 59 K C 2.134 178.742 176.600 0.014 0.000 1.051 59 K CA 1.372 57.661 56.287 0.004 0.000 0.941 59 K CB -0.142 32.352 32.500 -0.010 0.000 0.719 59 K HN 0.239 nan 8.250 nan 0.000 0.440 60 K N 0.870 121.282 120.400 0.020 0.000 2.147 60 K HA -0.028 4.292 4.320 0.000 0.000 0.205 60 K C 1.580 178.197 176.600 0.029 0.000 1.049 60 K CA 1.833 58.134 56.287 0.022 0.000 0.936 60 K CB -0.094 32.422 32.500 0.026 0.000 0.722 60 K HN -0.162 nan 8.250 nan 0.000 0.446 61 S N -0.660 115.064 115.700 0.039 0.000 2.528 61 S HA 0.219 4.689 4.470 0.000 0.000 0.219 61 S C 1.147 175.773 174.600 0.043 0.000 0.985 61 S CA 0.311 58.538 58.200 0.045 0.000 0.914 61 S CB 0.220 63.457 63.200 0.062 0.000 0.776 61 S HN 0.727 nan 8.310 nan 0.000 0.526 62 G N 0.757 109.578 108.800 0.036 0.000 2.157 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.239 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.239 62 G C 0.766 175.691 174.900 0.041 0.000 0.982 62 G CA 0.285 45.405 45.100 0.033 0.000 0.650 62 G HN 0.379 nan 8.290 nan 0.000 0.527 63 V N 0.702 120.645 119.914 0.048 0.000 2.626 63 V HA 0.153 4.273 4.120 0.000 0.000 0.252 63 V C 1.414 177.532 176.094 0.041 0.000 1.067 63 V CA 2.175 64.510 62.300 0.058 0.000 1.081 63 V CB -0.576 31.284 31.823 0.062 0.000 0.686 63 V HN 0.970 nan 8.190 nan 0.000 0.468 64 I N -1.505 119.079 120.570 0.024 0.000 2.722 64 I HA 0.478 4.648 4.170 0.000 0.000 0.292 64 I C -0.640 175.477 176.117 -0.000 0.000 1.267 64 I CA -1.079 60.226 61.300 0.009 0.000 1.036 64 I CB 2.051 40.050 38.000 -0.001 0.000 1.281 64 I HN 0.184 nan 8.210 nan 0.000 0.423 65 Q N 3.296 123.093 119.800 -0.005 0.000 2.304 65 Q HA 0.319 4.659 4.340 0.000 0.000 0.260 65 Q C 0.251 176.238 176.000 -0.022 0.000 0.965 65 Q CA -0.219 55.578 55.803 -0.009 0.000 0.898 65 Q CB 1.543 30.277 28.738 -0.008 0.000 1.196 65 Q HN 0.826 nan 8.270 nan 0.000 0.402 66 S N 2.009 117.695 115.700 -0.024 0.000 2.660 66 S HA -0.056 4.414 4.470 0.000 0.000 0.223 66 S C 0.783 175.360 174.600 -0.037 0.000 0.963 66 S CA -0.062 58.116 58.200 -0.036 0.000 0.932 66 S CB 0.033 63.215 63.200 -0.031 0.000 0.775 66 S HN 0.653 nan 8.310 nan 0.000 0.531 67 E N 1.799 121.982 120.200 -0.028 0.000 2.187 67 E HA -0.052 4.298 4.350 0.000 0.000 0.199 67 E C 1.267 177.849 176.600 -0.031 0.000 1.004 67 E CA 1.491 57.876 56.400 -0.024 0.000 0.813 67 E CB -0.553 29.137 29.700 -0.017 0.000 0.736 67 E HN 0.722 nan 8.360 nan 0.000 0.468 68 G N -2.227 106.548 108.800 -0.043 0.000 3.255 68 G HA2 0.401 4.361 3.960 0.000 0.000 0.161 68 G HA3 0.401 4.361 3.960 0.000 0.000 0.161 68 G C 0.659 175.501 174.900 -0.098 0.000 1.173 68 G CA 0.098 45.168 45.100 -0.051 0.000 1.106 68 G HN 0.173 nan 8.290 nan 0.000 0.650 69 Y N -0.263 119.977 120.300 -0.101 0.000 2.652 69 Y HA 0.439 4.989 4.550 0.000 0.000 0.275 69 Y C 2.506 178.292 175.900 -0.190 0.000 1.133 69 Y CA 1.321 59.270 58.100 -0.253 0.000 1.246 69 Y CB -0.558 37.813 38.460 -0.148 0.000 1.334 69 Y HN 0.544 nan 8.280 nan 0.000 0.493 70 R N 0.941 121.458 120.500 0.028 0.000 2.122 70 R HA -0.234 4.106 4.340 0.000 0.000 0.236 70 R C 1.857 178.189 176.300 0.055 0.000 1.129 70 R CA 2.559 58.718 56.100 0.100 0.000 0.925 70 R CB -0.581 29.756 30.300 0.063 0.000 0.850 70 R HN 0.700 nan 8.270 nan 0.000 0.431 71 E N -0.184 120.016 120.200 0.000 0.000 2.204 71 E HA -0.112 4.238 4.350 0.000 0.000 0.195 71 E C 2.046 178.631 176.600 -0.026 0.000 0.990 71 E CA 1.339 57.736 56.400 -0.005 0.000 0.821 71 E CB 0.061 29.753 29.700 -0.014 0.000 0.750 71 E HN 0.391 nan 8.360 nan 0.000 0.477 72 S N 0.143 115.786 115.700 -0.095 0.000 2.387 72 S HA -0.087 4.383 4.470 0.000 0.000 0.226 72 S C 1.693 176.228 174.600 -0.108 0.000 1.026 72 S CA 0.537 58.655 58.200 -0.137 0.000 0.972 72 S CB -0.141 62.914 63.200 -0.241 0.000 0.814 72 S HN 0.338 nan 8.310 nan 0.000 0.477 73 H N 1.496 120.535 119.070 -0.053 0.000 2.389 73 H HA 0.169 4.725 4.556 0.000 0.000 0.299 73 H C 2.408 177.694 175.328 -0.071 0.000 1.081 73 H CA 1.147 57.137 56.048 -0.096 0.000 1.345 73 H CB -0.593 29.137 29.762 -0.053 0.000 1.393 73 H HN 0.425 nan 8.280 nan 0.000 0.520 74 A N 0.878 123.781 122.820 0.138 0.000 1.969 74 A HA -0.090 4.230 4.320 0.000 0.000 0.218 74 A C 2.485 180.126 177.584 0.095 0.000 1.169 74 A CA 1.082 53.201 52.037 0.137 0.000 0.635 74 A CB -0.596 18.458 19.000 0.090 0.000 0.810 74 A HN 0.308 nan 8.150 nan 0.000 0.445 75 L N -1.630 119.626 121.223 0.055 0.000 2.109 75 L HA -0.082 4.258 4.340 0.000 0.000 0.207 75 L C 2.268 179.158 176.870 0.034 0.000 1.086 75 L CA 2.195 57.053 54.840 0.029 0.000 0.760 75 L CB -0.796 41.263 42.059 -0.001 0.000 0.910 75 L HN 0.509 nan 8.230 nan 0.000 0.437 76 Y N 0.000 120.238 120.300 -0.104 0.000 2.114 76 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 76 Y C 2.520 178.388 175.900 -0.055 0.000 1.143 76 Y CA 2.328 60.355 58.100 -0.122 0.000 1.135 76 Y CB -0.668 37.679 38.460 -0.187 0.000 0.980 76 Y HN 0.432 nan 8.280 nan 0.000 0.499 77 H N -0.720 118.326 119.070 -0.039 0.000 2.387 77 H HA -0.096 4.460 4.556 0.000 0.000 0.299 77 H C 2.308 177.570 175.328 -0.111 0.000 1.090 77 H CA 0.837 56.806 56.048 -0.132 0.000 1.332 77 H CB -0.142 29.636 29.762 0.025 0.000 1.386 77 H HN 0.489 nan 8.280 nan 0.000 0.516 78 A N 0.245 123.104 122.820 0.065 0.000 1.898 78 A HA -0.169 4.151 4.320 0.000 0.000 0.216 78 A C 2.359 179.921 177.584 -0.037 0.000 1.181 78 A CA 1.945 53.998 52.037 0.028 0.000 0.620 78 A CB -0.789 18.234 19.000 0.038 0.000 0.819 78 A HN 0.359 nan 8.150 nan 0.000 0.442 79 T N -0.003 114.499 114.554 -0.087 0.000 2.821 79 T HA -0.096 4.254 4.350 0.000 0.000 0.267 79 T C 1.958 176.575 174.700 -0.138 0.000 1.046 79 T CA 1.480 63.505 62.100 -0.126 0.000 1.139 79 T CB -0.220 68.563 68.868 -0.142 0.000 0.871 79 T HN 0.259 nan 8.240 nan 0.000 0.454 80 M N 1.139 120.623 119.600 -0.195 0.000 2.132 80 M HA -0.014 4.466 4.480 0.000 0.000 0.263 80 M C 2.371 178.715 176.300 0.074 0.000 1.065 80 M CA 1.412 56.629 55.300 -0.138 0.000 1.122 80 M CB -1.104 31.354 32.600 -0.236 0.000 1.365 80 M HN 0.362 nan 8.290 nan 0.000 0.411 81 E N 0.432 120.661 120.200 0.048 0.000 2.051 81 E HA -0.154 4.196 4.350 0.000 0.000 0.192 81 E C 1.946 178.564 176.600 0.030 0.000 0.991 81 E CA 1.699 58.133 56.400 0.058 0.000 0.799 81 E CB -0.040 29.665 29.700 0.008 0.000 0.748 81 E HN 0.402 nan 8.360 nan 0.000 0.449 82 A N 0.549 123.351 122.820 -0.030 0.000 1.972 82 A HA -0.117 4.203 4.320 0.000 0.000 0.219 82 A C 2.112 179.655 177.584 -0.068 0.000 1.169 82 A CA 1.258 53.248 52.037 -0.079 0.000 0.635 82 A CB -0.520 18.419 19.000 -0.102 0.000 0.810 82 A HN 0.406 nan 8.150 nan 0.000 0.446 83 L N -1.122 120.064 121.223 -0.062 0.000 2.131 83 L HA 0.034 4.374 4.340 0.000 0.000 0.206 83 L C 2.048 178.872 176.870 -0.076 0.000 1.087 83 L CA 2.036 56.825 54.840 -0.085 0.000 0.767 83 L CB -1.027 40.953 42.059 -0.132 0.000 0.917 83 L HN 0.533 nan 8.230 nan 0.000 0.441 84 H N -1.275 117.764 119.070 -0.053 0.000 2.489 84 H HA -0.085 4.471 4.556 0.000 0.000 0.295 84 H C 1.974 177.289 175.328 -0.022 0.000 1.082 84 H CA 1.377 57.404 56.048 -0.034 0.000 1.295 84 H CB 0.023 29.762 29.762 -0.038 0.000 1.380 84 H HN 0.493 nan 8.280 nan 0.000 0.548 85 G N -1.110 107.735 108.800 0.075 0.000 2.510 85 G HA2 -0.094 3.866 3.960 0.000 0.000 0.212 85 G HA3 -0.094 3.866 3.960 0.000 0.000 0.212 85 G C 1.714 176.637 174.900 0.038 0.000 1.151 85 G CA 0.475 45.604 45.100 0.049 0.000 0.817 85 G HN 0.236 nan 8.290 nan 0.000 0.534 86 V N 2.037 121.954 119.914 0.006 0.000 2.287 86 V HA -0.125 3.995 4.120 0.000 0.000 0.248 86 V C 2.429 178.534 176.094 0.017 0.000 1.053 86 V CA 2.030 64.340 62.300 0.017 0.000 1.027 86 V CB -0.994 30.825 31.823 -0.007 0.000 0.646 86 V HN 0.557 nan 8.190 nan 0.000 0.447 87 T N -1.227 113.325 114.554 -0.003 0.000 4.313 87 T HA 0.200 4.550 4.350 0.000 0.000 0.272 87 T C 0.985 175.695 174.700 0.018 0.000 1.298 87 T CA -0.166 61.931 62.100 -0.004 0.000 1.124 87 T CB 0.001 68.847 68.868 -0.037 0.000 1.352 87 T HN 0.286 nan 8.240 nan 0.000 1.013 88 R N 1.593 122.110 120.500 0.028 0.000 2.256 88 R HA 0.073 4.413 4.340 0.000 0.000 0.216 88 R C 2.057 178.374 176.300 0.027 0.000 1.080 88 R CA 2.613 58.735 56.100 0.036 0.000 0.848 88 R CB -0.586 29.734 30.300 0.033 0.000 0.794 88 R HN 0.686 nan 8.270 nan 0.000 0.438 89 G N -2.267 106.539 108.800 0.010 0.000 3.083 89 G HA2 -0.097 3.863 3.960 0.000 0.000 0.210 89 G HA3 -0.097 3.863 3.960 0.000 0.000 0.210 89 G C 0.670 175.564 174.900 -0.010 0.000 1.571 89 G CA 0.203 45.306 45.100 0.005 0.000 0.727 89 G HN 0.389 nan 8.290 nan 0.000 0.988 90 E N -0.233 119.949 120.200 -0.031 0.000 2.515 90 E HA 0.051 4.401 4.350 0.000 0.000 0.201 90 E C 1.322 177.896 176.600 -0.042 0.000 1.071 90 E CA 0.504 56.871 56.400 -0.055 0.000 0.880 90 E CB -0.044 29.586 29.700 -0.118 0.000 0.828 90 E HN 0.354 nan 8.360 nan 0.000 0.540 91 M N 0.058 119.645 119.600 -0.020 0.000 2.475 91 M HA 0.189 4.669 4.480 0.000 0.000 0.261 91 M C 0.781 177.082 176.300 0.003 0.000 1.177 91 M CA 0.243 55.541 55.300 -0.002 0.000 0.979 91 M CB 0.799 33.402 32.600 0.005 0.000 1.482 91 M HN 0.105 nan 8.290 nan 0.000 0.484 92 L N -1.920 119.304 121.223 0.001 0.000 2.609 92 L HA 0.150 4.490 4.340 0.000 0.000 0.230 92 L C 1.581 178.455 176.870 0.006 0.000 1.087 92 L CA 0.057 54.900 54.840 0.005 0.000 0.874 92 L CB 0.091 42.154 42.059 0.008 0.000 1.114 92 L HN 0.248 nan 8.230 nan 0.000 0.488 93 L N -0.040 121.185 121.223 0.004 0.000 2.253 93 L HA 0.293 4.633 4.340 0.000 0.000 0.205 93 L C 1.496 178.374 176.870 0.013 0.000 1.078 93 L CA 0.692 55.537 54.840 0.007 0.000 0.805 93 L CB -0.280 41.781 42.059 0.003 0.000 0.963 93 L HN 0.049 nan 8.230 nan 0.000 0.459 94 G N 0.172 108.983 108.800 0.017 0.000 2.605 94 G HA2 0.360 4.320 3.960 0.000 0.000 0.301 94 G HA3 0.360 4.320 3.960 0.000 0.000 0.301 94 G C -0.311 174.602 174.900 0.021 0.000 0.881 94 G CA 0.519 45.636 45.100 0.029 0.000 1.553 94 G HN 0.371 nan 8.290 nan 0.000 0.483 95 S N -1.077 114.634 115.700 0.017 0.000 2.680 95 S HA 0.403 4.873 4.470 0.000 0.000 0.140 95 S C -0.157 174.450 174.600 0.012 0.000 1.357 95 S CA -0.069 58.139 58.200 0.013 0.000 1.201 95 S CB 0.171 63.377 63.200 0.010 0.000 1.547 95 S HN 1.471 nan 8.310 nan 0.000 0.411 96 L N 0.329 121.560 121.223 0.013 0.000 2.861 96 L HA 0.878 5.218 4.340 0.000 0.000 0.290 96 L C 1.221 178.097 176.870 0.009 0.000 1.346 96 L CA -0.250 54.596 54.840 0.011 0.000 0.779 96 L CB -0.418 41.648 42.059 0.011 0.000 1.143 96 L HN 2.096 nan 8.230 nan 0.000 0.548 97 L N -0.976 120.253 121.223 0.009 0.000 3.678 97 L HA -0.153 4.187 4.340 0.000 0.000 0.425 97 L C 0.934 177.808 176.870 0.007 0.000 1.240 97 L CA 1.728 56.573 54.840 0.008 0.000 0.876 97 L CB -2.904 39.160 42.059 0.007 0.000 1.766 97 L HN 1.355 nan 8.230 nan 0.000 0.917 98 R N 0.374 120.880 120.500 0.009 0.000 2.783 98 R HA 0.745 5.085 4.340 0.000 0.000 0.276 98 R C 0.871 177.173 176.300 0.004 0.000 1.223 98 R CA 0.544 56.649 56.100 0.007 0.000 1.173 98 R CB 0.523 30.831 30.300 0.013 0.000 1.157 98 R HN 1.031 nan 8.270 nan 0.000 0.600 99 T N 0.723 115.277 114.554 -0.000 0.000 2.767 99 T HA 0.573 4.923 4.350 0.000 0.000 0.284 99 T C -1.116 173.580 174.700 -0.008 0.000 0.973 99 T CA -0.362 61.735 62.100 -0.005 0.000 0.996 99 T CB 0.134 68.996 68.868 -0.010 0.000 0.927 99 T HN 0.386 nan 8.240 nan 0.000 0.456 100 V N 2.341 122.251 119.914 -0.007 0.000 2.709 100 V HA 0.990 5.110 4.120 0.000 0.000 0.308 100 V C -0.050 176.035 176.094 -0.015 0.000 1.062 100 V CA -0.732 61.560 62.300 -0.012 0.000 0.901 100 V CB 1.838 33.658 31.823 -0.005 0.000 1.003 100 V HN 1.006 nan 8.190 nan 0.000 0.425 101 G N 4.985 113.766 108.800 -0.031 0.000 3.418 101 G HA2 0.564 4.524 3.960 0.000 0.000 0.325 101 G HA3 0.564 4.524 3.960 0.000 0.000 0.325 101 G C -0.727 174.150 174.900 -0.038 0.000 1.556 101 G CA -0.544 44.539 45.100 -0.028 0.000 1.047 101 G HN 0.798 nan 8.290 nan 0.000 0.500 102 L N 1.318 122.538 121.223 -0.005 0.000 2.326 102 L HA 0.598 4.938 4.340 0.000 0.000 0.278 102 L C 0.612 177.516 176.870 0.056 0.000 1.092 102 L CA -0.783 54.069 54.840 0.020 0.000 0.810 102 L CB 1.575 43.668 42.059 0.057 0.000 1.153 102 L HN 0.400 nan 8.230 nan 0.000 0.439 103 R N 2.714 123.254 120.500 0.068 0.000 2.740 103 R HA 0.677 5.017 4.340 0.000 0.000 0.282 103 R C -1.173 175.204 176.300 0.130 0.000 0.969 103 R CA -0.465 55.650 56.100 0.025 0.000 0.918 103 R CB 1.654 31.973 30.300 0.032 0.000 1.175 103 R HN 0.462 nan 8.270 nan 0.000 0.464 104 F N 0.749 120.724 119.950 0.041 0.000 0.000 104 F HA 0.940 5.467 4.527 0.000 0.000 0.000 104 F C -1.657 174.155 175.800 0.020 0.000 0.000 104 F CA -1.222 56.794 58.000 0.028 0.000 0.000 104 F CB 1.366 40.369 39.000 0.005 0.000 0.000 104 F HN 0.609 nan 8.300 nan 0.000 0.000 105 A N 0.657 123.751 122.820 0.458 0.000 2.566 105 A HA 0.730 5.050 4.320 0.000 0.000 0.297 105 A C -2.205 175.524 177.584 0.242 0.000 1.059 105 A CA -0.691 51.509 52.037 0.272 0.000 0.691 105 A CB 1.448 20.507 19.000 0.098 0.000 1.282 105 A HN 1.114 nan 8.150 nan 0.000 0.401 106 V N 1.888 121.915 119.914 0.189 0.000 2.638 106 V HA 0.684 4.804 4.120 0.000 0.000 0.306 106 V C -1.049 175.085 176.094 0.066 0.000 1.052 106 V CA -0.481 61.878 62.300 0.099 0.000 0.885 106 V CB 1.549 33.423 31.823 0.085 0.000 0.999 106 V HN 0.821 nan 8.190 nan 0.000 0.424 107 L N 4.457 125.701 121.223 0.035 0.000 2.386 107 L HA 0.804 5.144 4.340 0.000 0.000 0.271 107 L C -0.387 176.561 176.870 0.130 0.000 0.993 107 L CA -0.255 54.602 54.840 0.029 0.000 0.819 107 L CB 1.827 43.788 42.059 -0.163 0.000 1.294 107 L HN 0.643 nan 8.230 nan 0.000 0.414 108 R N 2.472 123.118 120.500 0.243 0.000 2.574 108 R HA 0.825 5.165 4.340 0.000 0.000 0.288 108 R C -0.804 175.733 176.300 0.395 0.000 1.004 108 R CA 0.119 56.380 56.100 0.267 0.000 0.895 108 R CB 1.808 32.200 30.300 0.153 0.000 1.191 108 R HN 0.829 nan 8.270 nan 0.000 0.444 109 G N 2.063 111.090 108.800 0.378 0.000 2.441 109 G HA2 0.056 4.016 3.960 0.000 0.000 0.225 109 G HA3 0.056 4.016 3.960 0.000 0.000 0.225 109 G C -1.677 173.269 174.900 0.076 0.000 1.200 109 G CA -0.709 44.484 45.100 0.155 0.000 0.947 109 G HN 0.532 nan 8.290 nan 0.000 0.484 110 N N 1.248 119.807 118.700 -0.235 0.000 2.573 110 N HA 0.505 5.245 4.740 0.000 0.000 0.262 110 N C -2.734 172.719 175.510 -0.094 0.000 1.029 110 N CA -1.687 51.317 53.050 -0.077 0.000 0.882 110 N CB 2.445 40.819 38.487 -0.188 0.000 1.204 110 N HN 0.023 nan 8.380 nan 0.000 0.519 111 P HA -0.005 nan 4.420 nan 0.000 0.245 111 P C 0.141 177.400 177.300 -0.068 0.000 1.670 111 P CA 0.014 63.088 63.100 -0.042 0.000 1.146 111 P CB -0.484 30.952 31.700 -0.440 0.000 1.954 112 Y N 3.431 123.679 120.300 -0.088 0.000 1.980 112 Y HA -0.421 4.129 4.550 0.000 0.000 0.249 112 Y C 2.225 178.106 175.900 -0.031 0.000 1.215 112 Y CA 2.950 61.018 58.100 -0.052 0.000 1.075 112 Y CB -0.958 37.459 38.460 -0.072 0.000 0.894 112 Y HN 0.433 nan 8.280 nan 0.000 0.503 113 E N -2.714 117.638 120.200 0.253 0.000 3.148 113 E HA -0.363 3.987 4.350 0.000 0.000 0.342 113 E C 1.596 178.337 176.600 0.233 0.000 1.461 113 E CA 2.608 59.097 56.400 0.149 0.000 1.588 113 E CB -2.206 27.545 29.700 0.084 0.000 1.798 113 E HN 1.109 nan 8.360 nan 0.000 0.512 114 S N -0.053 115.773 115.700 0.210 0.000 2.599 114 S HA 0.582 5.052 4.470 0.000 0.000 0.236 114 S C 1.430 176.197 174.600 0.279 0.000 1.077 114 S CA 1.962 60.289 58.200 0.211 0.000 0.906 114 S CB 0.391 63.654 63.200 0.106 0.000 0.804 114 S HN 1.979 nan 8.310 nan 0.000 0.497 115 E N 0.755 121.067 120.200 0.187 0.000 2.197 115 E HA 0.734 5.084 4.350 0.000 0.000 0.281 115 E C -0.263 176.365 176.600 0.046 0.000 0.995 115 E CA -0.578 55.895 56.400 0.122 0.000 0.808 115 E CB 1.059 30.826 29.700 0.112 0.000 1.093 115 E HN 0.969 nan 8.360 nan 0.000 0.394 116 A N 2.180 124.971 122.820 -0.047 0.000 3.126 116 A HA 0.530 4.850 4.320 0.000 0.000 0.268 116 A C 1.447 179.046 177.584 0.024 0.000 1.605 116 A CA 0.603 52.561 52.037 -0.131 0.000 1.305 116 A CB -1.144 17.710 19.000 -0.243 0.000 1.160 116 A HN 1.039 nan 8.150 nan 0.000 0.609 117 E N 0.266 120.557 120.200 0.151 0.000 2.267 117 E HA 0.274 4.624 4.350 0.000 0.000 0.197 117 E C 1.335 178.028 176.600 0.154 0.000 0.998 117 E CA 1.714 58.214 56.400 0.167 0.000 0.830 117 E CB -0.310 29.552 29.700 0.271 0.000 0.751 117 E HN 1.914 nan 8.360 nan 0.000 0.491 118 G N -1.492 107.381 108.800 0.123 0.000 2.491 118 G HA2 0.332 4.292 3.960 0.000 0.000 0.183 118 G HA3 0.332 4.292 3.960 0.000 0.000 0.183 118 G C -1.910 172.907 174.900 -0.139 0.000 1.221 118 G CA -0.047 45.040 45.100 -0.021 0.000 0.996 118 G HN 0.153 nan 8.290 nan 0.000 0.474 119 D N -0.396 119.779 120.400 -0.374 0.000 2.619 119 D HA 0.612 5.252 4.640 0.000 0.000 0.241 119 D C -0.546 175.512 176.300 -0.402 0.000 1.087 119 D CA -0.236 53.643 54.000 -0.201 0.000 0.851 119 D CB 1.657 42.398 40.800 -0.098 0.000 1.474 119 D HN 0.340 nan 8.370 nan 0.000 0.478 120 W N 1.826 123.010 121.300 -0.195 0.000 2.767 120 W HA 0.682 5.342 4.660 -0.000 0.000 0.375 120 W C -0.323 176.202 176.519 0.011 0.000 1.461 120 W CA -0.828 56.452 57.345 -0.109 0.000 1.415 120 W CB 1.469 30.931 29.460 0.004 0.000 1.581 120 W HN 0.148 nan 8.180 nan 0.000 0.672 121 I N 0.953 121.704 120.570 0.302 0.000 2.715 121 I HA 0.420 4.590 4.170 0.000 0.000 0.288 121 I C -1.472 174.736 176.117 0.152 0.000 1.371 121 I CA -0.239 61.173 61.300 0.186 0.000 1.056 121 I CB 1.149 39.211 38.000 0.104 0.000 1.339 121 I HN 0.307 nan 8.210 nan 0.000 0.425 122 A N 6.539 129.417 122.820 0.097 0.000 2.337 122 A HA 0.875 5.195 4.320 0.000 0.000 0.329 122 A C -1.510 176.083 177.584 0.016 0.000 1.146 122 A CA -0.525 51.540 52.037 0.047 0.000 0.800 122 A CB 1.916 20.918 19.000 0.003 0.000 1.220 122 A HN 0.481 nan 8.150 nan 0.000 0.472 123 V N 2.519 122.430 119.914 -0.006 0.000 2.447 123 V HA 0.501 4.621 4.120 0.000 0.000 0.292 123 V C -0.177 175.888 176.094 -0.047 0.000 1.021 123 V CA -0.298 61.985 62.300 -0.027 0.000 0.850 123 V CB 1.580 33.365 31.823 -0.064 0.000 1.005 123 V HN 1.092 nan 8.190 nan 0.000 0.426 124 S N 6.124 121.812 115.700 -0.021 0.000 2.503 124 S HA 0.913 5.383 4.470 0.000 0.000 0.301 124 S C -0.957 173.646 174.600 0.006 0.000 1.087 124 S CA -0.782 57.373 58.200 -0.075 0.000 1.042 124 S CB 1.888 65.056 63.200 -0.054 0.000 1.043 124 S HN 0.447 nan 8.310 nan 0.000 0.489 125 L N 2.822 124.009 121.223 -0.061 0.000 2.386 125 L HA 0.644 4.984 4.340 0.000 0.000 0.271 125 L C -1.337 175.634 176.870 0.168 0.000 0.993 125 L CA -0.861 54.022 54.840 0.070 0.000 0.819 125 L CB 1.742 43.816 42.059 0.024 0.000 1.294 125 L HN 0.841 nan 8.230 nan 0.000 0.414 126 Y N 1.612 121.972 120.300 0.099 0.000 2.396 126 Y HA 0.799 5.349 4.550 0.000 0.000 0.332 126 Y C -0.306 175.656 175.900 0.103 0.000 1.034 126 Y CA -0.570 57.621 58.100 0.152 0.000 1.057 126 Y CB 2.115 40.688 38.460 0.188 0.000 1.220 126 Y HN 0.621 nan 8.280 nan 0.000 0.440 127 G N 2.087 110.534 108.800 -0.587 0.000 2.634 127 G HA2 0.559 4.519 3.960 0.000 0.000 0.309 127 G HA3 0.559 4.519 3.960 0.000 0.000 0.309 127 G C -1.630 172.995 174.900 -0.460 0.000 1.299 127 G CA -0.855 43.973 45.100 -0.454 0.000 0.798 127 G HN 0.519 nan 8.290 nan 0.000 0.490 128 T N -0.009 114.405 114.554 -0.233 0.000 2.900 128 T HA 0.623 4.973 4.350 0.000 0.000 0.295 128 T C -1.137 173.522 174.700 -0.069 0.000 1.044 128 T CA -0.129 61.883 62.100 -0.147 0.000 0.995 128 T CB 1.614 70.409 68.868 -0.122 0.000 1.072 128 T HN 0.413 nan 8.240 nan 0.000 0.473 129 I N 1.917 122.472 120.570 -0.025 0.000 2.418 129 I HA 0.496 4.666 4.170 0.000 0.000 0.287 129 I C 0.921 177.029 176.117 -0.014 0.000 1.008 129 I CA -0.401 60.901 61.300 0.004 0.000 1.104 129 I CB 1.495 39.529 38.000 0.057 0.000 1.264 129 I HN 0.739 nan 8.210 nan 0.000 0.438 130 G N 3.969 112.754 108.800 -0.025 0.000 2.491 130 G HA2 0.539 4.499 3.960 0.000 0.000 0.242 130 G HA3 0.539 4.499 3.960 0.000 0.000 0.242 130 G C -0.213 174.662 174.900 -0.041 0.000 1.266 130 G CA -0.210 44.862 45.100 -0.047 0.000 0.844 130 G HN 0.826 nan 8.290 nan 0.000 0.571 131 A N 2.524 125.292 122.820 -0.087 0.000 2.282 131 A HA 0.736 5.056 4.320 0.000 0.000 0.319 131 A C -1.576 175.993 177.584 -0.025 0.000 1.121 131 A CA -1.479 50.521 52.037 -0.062 0.000 0.836 131 A CB 1.329 20.236 19.000 -0.155 0.000 1.146 131 A HN 0.438 nan 8.150 nan 0.000 0.494 132 P HA 0.121 nan 4.420 nan 0.000 0.247 132 P C -0.517 176.781 177.300 -0.004 0.000 1.225 132 P CA 0.628 63.730 63.100 0.003 0.000 0.768 132 P CB 0.004 31.713 31.700 0.015 0.000 1.020 133 I N -0.043 120.518 120.570 -0.015 0.000 2.418 133 I HA 0.228 4.398 4.170 0.000 0.000 0.287 133 I C 0.816 176.915 176.117 -0.031 0.000 1.008 133 I CA -1.574 59.715 61.300 -0.017 0.000 1.104 133 I CB 0.944 38.935 38.000 -0.014 0.000 1.264 133 I HN -0.225 nan 8.210 nan 0.000 0.438 134 K N 3.653 124.039 120.400 -0.023 0.000 2.489 134 K HA 0.400 4.720 4.320 0.000 0.000 0.278 134 K C 1.109 177.691 176.600 -0.031 0.000 1.000 134 K CA 0.330 56.602 56.287 -0.026 0.000 1.012 134 K CB -0.428 32.062 32.500 -0.017 0.000 0.903 134 K HN 1.349 nan 8.250 nan 0.000 0.485 135 G N -0.408 108.370 108.800 -0.036 0.000 2.212 135 G HA2 0.087 4.047 3.960 0.000 0.000 0.255 135 G HA3 0.087 4.047 3.960 0.000 0.000 0.255 135 G C -0.248 174.619 174.900 -0.055 0.000 1.062 135 G CA 0.320 45.397 45.100 -0.037 0.000 0.815 135 G HN 1.780 nan 8.290 nan 0.000 0.497 136 L N -0.726 120.447 121.223 -0.085 0.000 2.614 136 L HA 0.740 5.080 4.340 0.000 0.000 0.264 136 L C -0.997 175.738 176.870 -0.225 0.000 0.940 136 L CA -0.810 53.944 54.840 -0.143 0.000 0.903 136 L CB 1.611 43.587 42.059 -0.140 0.000 1.306 136 L HN 0.278 nan 8.230 nan 0.000 0.410 137 E N 3.568 123.613 120.200 -0.258 0.000 2.314 137 E HA 0.576 4.926 4.350 0.000 0.000 0.272 137 E C -1.382 175.043 176.600 -0.292 0.000 0.884 137 E CA -0.866 55.376 56.400 -0.264 0.000 0.753 137 E CB 1.781 31.409 29.700 -0.121 0.000 1.213 137 E HN 0.441 nan 8.360 nan 0.000 0.432 138 H N 1.189 120.252 119.070 -0.012 0.000 2.463 138 H HA 0.305 4.861 4.556 0.000 0.000 0.332 138 H C -0.479 174.837 175.328 -0.020 0.000 1.127 138 H CA -0.464 55.582 56.048 -0.005 0.000 1.238 138 H CB 1.247 31.010 29.762 0.001 0.000 1.478 138 H HN 0.494 nan 8.280 nan 0.000 0.499 139 E N 1.494 121.776 120.200 0.137 0.000 2.249 139 E HA 0.272 4.622 4.350 0.000 0.000 0.280 139 E C -0.242 176.413 176.600 0.091 0.000 1.016 139 E CA -0.574 55.865 56.400 0.065 0.000 0.830 139 E CB 1.123 30.916 29.700 0.155 0.000 1.081 139 E HN 0.554 nan 8.360 nan 0.000 0.395 140 T N 0.336 114.906 114.554 0.027 0.000 2.932 140 T HA 0.678 5.028 4.350 0.000 0.000 0.289 140 T C -0.799 174.076 174.700 0.292 0.000 1.039 140 T CA -0.838 61.330 62.100 0.113 0.000 1.024 140 T CB 1.113 70.004 68.868 0.038 0.000 1.090 140 T HN 0.404 nan 8.240 nan 0.000 0.496 141 F N 0.040 120.052 119.950 0.103 0.000 2.639 141 F HA 0.595 5.122 4.527 0.000 0.000 0.320 141 F C -0.734 175.123 175.800 0.095 0.000 1.128 141 F CA -0.189 57.902 58.000 0.152 0.000 1.037 141 F CB 1.392 40.501 39.000 0.180 0.000 1.288 141 F HN 1.073 nan 8.300 nan 0.000 0.463 142 G N 3.757 112.205 108.800 -0.587 0.000 2.733 142 G HA2 0.631 4.591 3.960 0.000 0.000 0.297 142 G HA3 0.631 4.591 3.960 0.000 0.000 0.297 142 G C -2.540 172.038 174.900 -0.536 0.000 1.422 142 G CA -0.832 44.000 45.100 -0.447 0.000 0.942 142 G HN 0.700 nan 8.290 nan 0.000 0.510 143 V N -0.060 119.636 119.914 -0.363 0.000 2.841 143 V HA 0.920 5.040 4.120 0.000 0.000 0.310 143 V C 0.280 176.314 176.094 -0.100 0.000 1.090 143 V CA -0.361 61.798 62.300 -0.236 0.000 0.930 143 V CB 2.312 34.010 31.823 -0.208 0.000 1.014 143 V HN 1.291 nan 8.190 nan 0.000 0.425 144 G N 3.688 112.454 108.800 -0.057 0.000 2.760 144 G HA2 0.726 4.686 3.960 0.000 0.000 0.285 144 G HA3 0.726 4.686 3.960 0.000 0.000 0.285 144 G C -1.189 173.730 174.900 0.032 0.000 1.496 144 G CA -0.353 44.742 45.100 -0.010 0.000 1.026 144 G HN 0.559 nan 8.290 nan 0.000 0.536 145 I N 2.515 123.128 120.570 0.071 0.000 2.412 145 I HA 0.447 4.617 4.170 0.000 0.000 0.296 145 I C -0.410 175.817 176.117 0.185 0.000 0.987 145 I CA -0.935 60.452 61.300 0.144 0.000 1.180 145 I CB 2.127 40.225 38.000 0.162 0.000 1.340 145 I HN 0.361 nan 8.210 nan 0.000 0.455 146 N N 3.469 122.300 118.700 0.218 0.000 2.525 146 N HA 0.272 5.012 4.740 0.000 0.000 0.270 146 N C -1.637 173.905 175.510 0.054 0.000 1.321 146 N CA -0.540 52.604 53.050 0.156 0.000 0.797 146 N CB 2.367 40.927 38.487 0.122 0.000 1.529 146 N HN 0.528 nan 8.380 nan 0.000 0.491 147 H N 2.952 121.890 119.070 -0.220 0.000 2.519 147 H HA 0.295 4.851 4.556 0.000 0.000 0.316 147 H C 0.492 175.645 175.328 -0.292 0.000 1.065 147 H CA -0.304 55.395 56.048 -0.582 0.000 1.264 147 H CB 0.747 30.052 29.762 -0.761 0.000 1.413 147 H HN 0.460 nan 8.280 nan 0.000 0.465 148 I N 0.000 120.392 120.570 -0.297 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 148 I CB 0.000 37.929 38.000 -0.119 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494