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 1eca_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSADQISTVQ ASFDKVKGDP VGILYAVFKA DPSIMAKFTQ FAGKDLESIK DATA SEQUENCE GTAPFETHAN RIVGFFSKII GELPNIEADV NTFVASHKPR GVTHDQLNNF DATA SEQUENCE RAGFVSYMKA HTDFAGAEAA WGATLDTFFG MIFSKM 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.837 176.870 -0.056 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 1 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 2 S N 1.603 117.268 115.700 -0.057 0.000 2.726 2 S HA 0.870 5.343 4.470 0.005 0.000 0.308 2 S C 1.257 175.817 174.600 -0.067 0.000 1.115 2 S CA -0.294 57.873 58.200 -0.054 0.000 0.965 2 S CB 1.606 64.781 63.200 -0.042 0.000 1.145 2 S HN 0.773 nan 8.310 nan 0.000 0.532 3 A N 1.154 123.938 122.820 -0.060 0.000 1.978 3 A HA -0.184 4.139 4.320 0.005 0.000 0.220 3 A C 1.795 179.337 177.584 -0.070 0.000 1.170 3 A CA 2.039 54.036 52.037 -0.066 0.000 0.636 3 A CB -1.250 17.719 19.000 -0.052 0.000 0.810 3 A HN 0.939 nan 8.150 nan 0.000 0.448 4 D N -0.197 120.166 120.400 -0.061 0.000 2.097 4 D HA -0.228 4.415 4.640 0.005 0.000 0.197 4 D C 1.826 178.078 176.300 -0.080 0.000 0.984 4 D CA 1.668 55.631 54.000 -0.061 0.000 0.826 4 D CB -0.942 39.830 40.800 -0.048 0.000 0.973 4 D HN 0.636 nan 8.370 nan 0.000 0.460 5 Q N -0.095 119.652 119.800 -0.088 0.000 2.167 5 Q HA 0.039 4.381 4.340 0.005 0.000 0.202 5 Q C 2.623 178.522 176.000 -0.168 0.000 0.970 5 Q CA 0.618 56.350 55.803 -0.117 0.000 0.855 5 Q CB 0.042 28.719 28.738 -0.102 0.000 0.911 5 Q HN 0.369 nan 8.270 nan 0.000 0.438 6 I N 0.861 121.340 120.570 -0.152 0.000 2.353 6 I HA -0.247 3.926 4.170 0.005 0.000 0.248 6 I C 2.577 178.587 176.117 -0.179 0.000 1.119 6 I CA 1.226 62.414 61.300 -0.186 0.000 1.417 6 I CB -0.194 37.717 38.000 -0.149 0.000 1.078 6 I HN 0.215 nan 8.210 nan 0.000 0.421 7 S N -0.452 115.170 115.700 -0.130 0.000 2.383 7 S HA -0.155 4.318 4.470 0.005 0.000 0.227 7 S C 1.994 176.532 174.600 -0.104 0.000 1.026 7 S CA 1.574 59.714 58.200 -0.100 0.000 0.981 7 S CB -0.883 62.275 63.200 -0.070 0.000 0.818 7 S HN 0.332 nan 8.310 nan 0.000 0.472 8 T N 2.351 116.831 114.554 -0.123 0.000 2.684 8 T HA -0.041 4.312 4.350 0.005 0.000 0.267 8 T C 1.866 176.450 174.700 -0.193 0.000 1.036 8 T CA 1.546 63.570 62.100 -0.127 0.000 1.148 8 T CB -0.649 68.140 68.868 -0.132 0.000 0.863 8 T HN 0.274 nan 8.240 nan 0.000 0.436 9 V N 1.188 120.884 119.914 -0.363 0.000 2.427 9 V HA -0.167 3.956 4.120 0.005 0.000 0.248 9 V C 2.531 178.427 176.094 -0.330 0.000 1.051 9 V CA 1.644 63.526 62.300 -0.696 0.000 1.048 9 V CB -0.528 30.691 31.823 -1.007 0.000 0.666 9 V HN 0.506 nan 8.190 nan 0.000 0.456 10 Q N -0.847 118.841 119.800 -0.186 0.000 2.212 10 Q HA 0.017 4.360 4.340 0.005 0.000 0.199 10 Q C 2.381 178.426 176.000 0.074 0.000 0.950 10 Q CA 1.215 57.000 55.803 -0.031 0.000 0.863 10 Q CB -0.242 28.456 28.738 -0.067 0.000 0.944 10 Q HN 0.663 nan 8.270 nan 0.000 0.465 11 A N 0.351 123.189 122.820 0.030 0.000 1.902 11 A HA -0.198 4.124 4.320 0.005 0.000 0.217 11 A C 2.133 179.799 177.584 0.138 0.000 1.181 11 A CA 1.782 53.858 52.037 0.065 0.000 0.623 11 A CB -0.688 18.330 19.000 0.030 0.000 0.818 11 A HN 0.319 nan 8.150 nan 0.000 0.443 12 S N -1.580 114.234 115.700 0.189 0.000 2.355 12 S HA -0.143 4.330 4.470 0.005 0.000 0.222 12 S C 1.804 176.702 174.600 0.496 0.000 1.031 12 S CA 1.437 59.855 58.200 0.364 0.000 0.993 12 S CB -0.518 63.013 63.200 0.552 0.000 0.859 12 S HN 0.552 nan 8.310 nan 0.000 0.453 13 F N 1.802 122.002 119.950 0.417 0.000 2.216 13 F HA -0.056 4.479 4.527 0.014 0.000 0.300 13 F C 1.987 177.941 175.800 0.256 0.000 1.085 13 F CA 1.582 59.849 58.000 0.444 0.000 1.326 13 F CB -0.282 38.974 39.000 0.426 0.000 1.027 13 F HN 0.286 nan 8.300 nan 0.000 0.497 14 D N 0.255 120.740 120.400 0.141 0.000 2.182 14 D HA -0.193 4.450 4.640 0.005 0.000 0.201 14 D C 1.920 178.201 176.300 -0.031 0.000 0.986 14 D CA 1.320 55.325 54.000 0.010 0.000 0.847 14 D CB 0.001 40.837 40.800 0.060 0.000 0.942 14 D HN 0.265 nan 8.370 nan 0.000 0.467 15 K N -0.671 119.748 120.400 0.032 0.000 2.211 15 K HA -0.048 4.275 4.320 0.005 0.000 0.203 15 K C 1.752 178.357 176.600 0.008 0.000 1.050 15 K CA 1.169 57.478 56.287 0.036 0.000 0.945 15 K CB 0.325 32.878 32.500 0.089 0.000 0.732 15 K HN 0.232 nan 8.250 nan 0.000 0.451 16 V N -1.572 118.313 119.914 -0.047 0.000 3.556 16 V HA 0.088 4.211 4.120 0.005 0.000 0.287 16 V C 1.604 177.570 176.094 -0.213 0.000 1.422 16 V CA -0.086 62.188 62.300 -0.043 0.000 1.038 16 V CB 0.080 31.979 31.823 0.127 0.000 0.850 16 V HN 0.153 nan 8.190 nan 0.000 0.437 17 K N 1.737 121.872 120.400 -0.442 0.000 2.362 17 K HA 0.083 4.406 4.320 0.005 0.000 0.200 17 K C 1.743 178.238 176.600 -0.175 0.000 1.046 17 K CA 1.637 57.629 56.287 -0.492 0.000 0.952 17 K CB -0.564 31.591 32.500 -0.574 0.000 0.753 17 K HN 0.480 nan 8.250 nan 0.000 0.466 18 G N 1.118 109.850 108.800 -0.113 0.000 2.848 18 G HA2 -0.138 3.825 3.960 0.005 0.000 0.208 18 G HA3 -0.138 3.825 3.960 0.005 0.000 0.208 18 G C -0.180 174.702 174.900 -0.029 0.000 1.152 18 G CA 0.125 45.197 45.100 -0.047 0.000 0.789 18 G HN 0.354 nan 8.290 nan 0.000 0.531 19 D N -0.068 120.303 120.400 -0.049 0.000 2.943 19 D HA 0.245 4.888 4.640 0.005 0.000 0.347 19 D C -0.956 175.284 176.300 -0.100 0.000 1.305 19 D CA -2.022 51.955 54.000 -0.040 0.000 0.870 19 D CB 0.931 41.738 40.800 0.011 0.000 1.081 19 D HN 0.037 nan 8.370 nan 0.000 0.492 20 P HA -0.188 nan 4.420 nan 0.000 0.216 20 P C 1.650 178.898 177.300 -0.086 0.000 1.153 20 P CA 0.626 63.686 63.100 -0.066 0.000 0.858 20 P CB 0.442 32.139 31.700 -0.006 0.000 0.789 21 V N 0.505 120.415 119.914 -0.006 0.000 2.343 21 V HA -0.158 3.965 4.120 0.005 0.000 0.247 21 V C 2.847 179.014 176.094 0.123 0.000 1.051 21 V CA 2.463 64.835 62.300 0.121 0.000 1.036 21 V CB -1.863 30.061 31.823 0.168 0.000 0.654 21 V HN 0.185 nan 8.190 nan 0.000 0.451 22 G N -0.443 108.371 108.800 0.024 0.000 2.442 22 G HA2 -0.229 3.734 3.960 0.005 0.000 0.219 22 G HA3 -0.229 3.734 3.960 0.005 0.000 0.219 22 G C 1.569 176.421 174.900 -0.079 0.000 1.141 22 G CA 1.067 46.207 45.100 0.067 0.000 0.763 22 G HN 0.503 nan 8.290 nan 0.000 0.554 23 I N -0.382 119.930 120.570 -0.430 0.000 2.333 23 I HA -0.005 4.168 4.170 0.005 0.000 0.246 23 I C 2.465 178.377 176.117 -0.342 0.000 1.106 23 I CA 0.294 61.206 61.300 -0.646 0.000 1.411 23 I CB -0.067 37.584 38.000 -0.582 0.000 1.082 23 I HN 0.146 nan 8.210 nan 0.000 0.420 24 L N 0.059 121.101 121.223 -0.301 0.000 2.093 24 L HA -0.242 4.101 4.340 0.005 0.000 0.208 24 L C 2.438 179.067 176.870 -0.403 0.000 1.085 24 L CA 1.790 56.339 54.840 -0.484 0.000 0.755 24 L CB -0.868 40.760 42.059 -0.718 0.000 0.904 24 L HN 0.270 nan 8.230 nan 0.000 0.435 25 Y N 0.199 120.429 120.300 -0.117 0.000 2.128 25 Y HA -0.250 4.304 4.550 0.007 0.000 0.284 25 Y C 2.360 178.268 175.900 0.013 0.000 1.154 25 Y CA 1.965 60.102 58.100 0.063 0.000 1.149 25 Y CB -0.543 37.967 38.460 0.084 0.000 0.976 25 Y HN 0.216 nan 8.280 nan 0.000 0.505 26 A N -0.534 122.303 122.820 0.027 0.000 1.933 26 A HA -0.145 4.178 4.320 0.005 0.000 0.218 26 A C 2.304 179.799 177.584 -0.149 0.000 1.175 26 A CA 1.982 53.989 52.037 -0.051 0.000 0.628 26 A CB -1.278 17.774 19.000 0.086 0.000 0.814 26 A HN 0.376 nan 8.150 nan 0.000 0.444 27 V N -1.101 118.687 119.914 -0.210 0.000 2.307 27 V HA -0.175 3.948 4.120 0.005 0.000 0.245 27 V C 2.302 178.424 176.094 0.046 0.000 1.045 27 V CA 1.690 63.873 62.300 -0.195 0.000 1.024 27 V CB -0.929 30.653 31.823 -0.403 0.000 0.651 27 V HN 0.528 nan 8.190 nan 0.000 0.449 28 F N 0.660 120.524 119.950 -0.143 0.000 2.171 28 F HA -0.108 4.423 4.527 0.007 0.000 0.300 28 F C 2.372 178.076 175.800 -0.160 0.000 1.090 28 F CA 1.193 59.123 58.000 -0.116 0.000 1.293 28 F CB -0.735 38.199 39.000 -0.110 0.000 1.013 28 F HN 0.131 nan 8.300 nan 0.000 0.486 29 K N -0.098 120.247 120.400 -0.093 0.000 2.155 29 K HA -0.043 4.280 4.320 0.005 0.000 0.203 29 K C 2.159 178.706 176.600 -0.088 0.000 1.052 29 K CA 0.912 57.086 56.287 -0.189 0.000 0.948 29 K CB -0.104 32.156 32.500 -0.400 0.000 0.728 29 K HN 0.174 nan 8.250 nan 0.000 0.448 30 A N 0.705 123.491 122.820 -0.057 0.000 1.969 30 A HA -0.108 4.215 4.320 0.005 0.000 0.218 30 A C 0.563 178.154 177.584 0.011 0.000 1.169 30 A CA 1.283 53.306 52.037 -0.023 0.000 0.635 30 A CB 0.115 19.103 19.000 -0.020 0.000 0.810 30 A HN 0.287 nan 8.150 nan 0.000 0.445 31 D N -2.151 118.272 120.400 0.038 0.000 2.328 31 D HA 0.237 4.880 4.640 0.005 0.000 0.243 31 D C -2.341 173.985 176.300 0.044 0.000 1.324 31 D CA -1.623 52.409 54.000 0.053 0.000 0.966 31 D CB 1.322 42.178 40.800 0.094 0.000 1.324 31 D HN -0.045 nan 8.370 nan 0.000 0.549 32 P HA -0.168 nan 4.420 nan 0.000 0.220 32 P C 1.224 178.502 177.300 -0.037 0.000 1.144 32 P CA 0.897 63.975 63.100 -0.037 0.000 0.800 32 P CB 0.147 31.825 31.700 -0.037 0.000 0.772 33 S N -1.236 114.470 115.700 0.009 0.000 2.453 33 S HA -0.042 4.431 4.470 0.005 0.000 0.231 33 S C 1.970 176.606 174.600 0.059 0.000 1.005 33 S CA 0.301 58.517 58.200 0.027 0.000 0.949 33 S CB -1.301 61.923 63.200 0.041 0.000 0.774 33 S HN 0.076 nan 8.310 nan 0.000 0.510 34 I N 1.030 121.654 120.570 0.090 0.000 2.233 34 I HA -0.118 4.054 4.170 0.005 0.000 0.243 34 I C 2.751 178.925 176.117 0.095 0.000 1.093 34 I CA 1.647 63.062 61.300 0.192 0.000 1.380 34 I CB -0.361 37.837 38.000 0.330 0.000 1.067 34 I HN 0.361 nan 8.210 nan 0.000 0.413 35 M N 0.909 120.317 119.600 -0.320 0.000 2.149 35 M HA -0.213 4.270 4.480 0.005 0.000 0.261 35 M C 2.232 178.441 176.300 -0.151 0.000 1.064 35 M CA 2.130 56.967 55.300 -0.773 0.000 1.102 35 M CB -0.120 31.953 32.600 -0.878 0.000 1.369 35 M HN 0.253 nan 8.290 nan 0.000 0.408 36 A N -0.098 122.692 122.820 -0.050 0.000 2.172 36 A HA -0.094 4.229 4.320 0.005 0.000 0.216 36 A C 1.852 179.470 177.584 0.056 0.000 1.154 36 A CA 1.046 53.093 52.037 0.016 0.000 0.701 36 A CB -0.484 18.519 19.000 0.004 0.000 0.789 36 A HN 0.453 nan 8.150 nan 0.000 0.465 37 K N -0.866 119.595 120.400 0.102 0.000 2.432 37 K HA 0.066 4.389 4.320 0.005 0.000 0.196 37 K C -0.774 175.801 176.600 -0.043 0.000 1.038 37 K CA 0.231 56.533 56.287 0.025 0.000 0.986 37 K CB -0.123 32.364 32.500 -0.022 0.000 0.782 37 K HN 0.490 nan 8.250 nan 0.000 0.485 38 F N 1.350 121.262 119.950 -0.063 0.000 2.405 38 F HA 0.034 4.565 4.527 0.006 0.000 0.355 38 F C 1.904 177.608 175.800 -0.160 0.000 1.121 38 F CA -0.434 57.487 58.000 -0.130 0.000 1.112 38 F CB 1.326 40.261 39.000 -0.108 0.000 1.126 38 F HN -0.023 nan 8.300 nan 0.000 0.481 39 T N -0.940 113.585 114.554 -0.047 0.000 2.833 39 T HA -0.253 4.099 4.350 0.005 0.000 0.269 39 T C 1.722 176.372 174.700 -0.083 0.000 1.054 39 T CA 1.466 63.534 62.100 -0.053 0.000 1.135 39 T CB -0.145 68.686 68.868 -0.063 0.000 0.869 39 T HN 0.481 nan 8.240 nan 0.000 0.466 40 Q N 0.244 119.913 119.800 -0.219 0.000 2.369 40 Q HA 0.218 4.561 4.340 0.005 0.000 0.206 40 Q C 1.210 177.051 176.000 -0.265 0.000 0.963 40 Q CA 1.200 56.801 55.803 -0.336 0.000 0.894 40 Q CB -0.503 27.875 28.738 -0.601 0.000 0.965 40 Q HN 0.822 nan 8.270 nan 0.000 0.475 41 F N -1.157 118.837 119.950 0.073 0.000 2.746 41 F HA 0.496 5.026 4.527 0.006 0.000 0.313 41 F C 0.867 176.666 175.800 -0.001 0.000 1.095 41 F CA -0.456 57.568 58.000 0.039 0.000 1.224 41 F CB 0.171 39.164 39.000 -0.011 0.000 1.060 41 F HN -0.048 nan 8.300 nan 0.000 0.584 42 A N 0.774 123.682 122.820 0.146 0.000 2.498 42 A HA 0.391 4.714 4.320 0.005 0.000 0.239 42 A C 1.513 179.134 177.584 0.062 0.000 1.068 42 A CA 0.753 52.834 52.037 0.074 0.000 0.766 42 A CB -0.618 18.408 19.000 0.044 0.000 1.003 42 A HN 0.874 nan 8.150 nan 0.000 0.497 43 G N 1.302 110.126 108.800 0.040 0.000 2.166 43 G HA2 -0.236 3.727 3.960 0.005 0.000 0.260 43 G HA3 -0.236 3.727 3.960 0.005 0.000 0.260 43 G C 0.258 175.184 174.900 0.044 0.000 0.986 43 G CA 1.035 46.156 45.100 0.035 0.000 0.683 43 G HN 0.850 nan 8.290 nan 0.000 0.527 44 K N -0.255 120.180 120.400 0.060 0.000 2.280 44 K HA 0.497 4.820 4.320 0.005 0.000 0.234 44 K C -0.920 175.703 176.600 0.038 0.000 1.028 44 K CA -0.753 55.572 56.287 0.063 0.000 0.882 44 K CB 1.259 33.826 32.500 0.112 0.000 1.194 44 K HN 0.125 nan 8.250 nan 0.000 0.458 45 D N 1.276 121.694 120.400 0.029 0.000 2.274 45 D HA 0.048 4.691 4.640 0.005 0.000 0.239 45 D C 0.772 177.075 176.300 0.004 0.000 1.104 45 D CA -0.466 53.542 54.000 0.014 0.000 0.840 45 D CB 0.952 41.759 40.800 0.011 0.000 1.100 45 D HN 0.355 nan 8.370 nan 0.000 0.477 46 L N 3.969 125.196 121.223 0.007 0.000 2.081 46 L HA -0.134 4.208 4.340 0.005 0.000 0.212 46 L C 1.629 178.499 176.870 0.001 0.000 1.080 46 L CA 1.852 56.697 54.840 0.009 0.000 0.754 46 L CB -0.423 41.654 42.059 0.029 0.000 0.893 46 L HN 0.491 nan 8.230 nan 0.000 0.433 47 E N -0.481 119.741 120.200 0.037 0.000 2.150 47 E HA -0.111 4.242 4.350 0.005 0.000 0.193 47 E C 2.257 178.819 176.600 -0.064 0.000 0.985 47 E CA 1.292 57.704 56.400 0.021 0.000 0.814 47 E CB -0.280 29.438 29.700 0.030 0.000 0.752 47 E HN 0.562 nan 8.360 nan 0.000 0.466 48 S N 0.847 116.516 115.700 -0.052 0.000 2.436 48 S HA -0.017 4.456 4.470 0.005 0.000 0.228 48 S C 2.111 176.659 174.600 -0.088 0.000 1.014 48 S CA 0.709 58.874 58.200 -0.059 0.000 0.950 48 S CB -0.116 63.073 63.200 -0.019 0.000 0.784 48 S HN 0.433 nan 8.310 nan 0.000 0.504 49 I N -0.497 119.993 120.570 -0.133 0.000 3.427 49 I HA 0.226 4.399 4.170 0.005 0.000 0.288 49 I C 1.990 177.808 176.117 -0.499 0.000 1.249 49 I CA 0.506 61.705 61.300 -0.167 0.000 1.421 49 I CB -0.227 37.729 38.000 -0.074 0.000 1.086 49 I HN 0.034 nan 8.210 nan 0.000 0.448 50 K N 2.218 122.183 120.400 -0.725 0.000 2.089 50 K HA -0.169 4.154 4.320 0.005 0.000 0.210 50 K C 1.796 178.045 176.600 -0.585 0.000 1.048 50 K CA 1.969 57.597 56.287 -1.098 0.000 0.926 50 K CB -0.415 31.716 32.500 -0.615 0.000 0.714 50 K HN 0.534 nan 8.250 nan 0.000 0.448 51 G N 0.824 109.447 108.800 -0.297 0.000 3.314 51 G HA2 0.009 3.972 3.960 0.005 0.000 0.238 51 G HA3 0.009 3.972 3.960 0.005 0.000 0.238 51 G C 0.145 175.028 174.900 -0.029 0.000 1.184 51 G CA 0.250 45.275 45.100 -0.125 0.000 0.806 51 G HN 0.474 nan 8.290 nan 0.000 0.536 52 T N -3.814 110.744 114.554 0.006 0.000 2.944 52 T HA 0.628 4.981 4.350 0.005 0.000 0.284 52 T C 1.609 176.411 174.700 0.170 0.000 1.010 52 T CA 0.150 62.306 62.100 0.093 0.000 1.025 52 T CB 1.941 70.880 68.868 0.118 0.000 1.079 52 T HN 0.074 nan 8.240 nan 0.000 0.516 53 A N 1.266 124.179 122.820 0.156 0.000 1.933 53 A HA 0.124 4.447 4.320 0.005 0.000 0.218 53 A C -0.161 177.558 177.584 0.226 0.000 1.175 53 A CA 1.074 53.210 52.037 0.164 0.000 0.628 53 A CB -1.961 17.111 19.000 0.120 0.000 0.814 53 A HN 0.748 nan 8.150 nan 0.000 0.444 54 P HA -0.160 nan 4.420 nan 0.000 0.215 54 P C 1.409 179.098 177.300 0.648 0.000 1.153 54 P CA 0.894 64.247 63.100 0.422 0.000 0.853 54 P CB -0.181 31.758 31.700 0.398 0.000 0.788 55 F N 0.975 121.179 119.950 0.424 0.000 2.102 55 F HA -0.181 4.348 4.527 0.003 0.000 0.298 55 F C 2.434 178.344 175.800 0.184 0.000 1.105 55 F CA 1.810 59.952 58.000 0.236 0.000 1.239 55 F CB -0.410 38.564 39.000 -0.044 0.000 0.991 55 F HN -0.092 nan 8.300 nan 0.000 0.474 56 E N -0.828 119.569 120.200 0.328 0.000 2.072 56 E HA -0.173 4.180 4.350 0.005 0.000 0.191 56 E C 2.020 178.690 176.600 0.117 0.000 0.985 56 E CA 1.840 58.350 56.400 0.184 0.000 0.801 56 E CB -0.273 29.520 29.700 0.156 0.000 0.750 56 E HN 0.325 nan 8.360 nan 0.000 0.452 57 T N -0.497 114.139 114.554 0.136 0.000 2.684 57 T HA -0.181 4.172 4.350 0.005 0.000 0.267 57 T C 1.381 176.082 174.700 0.002 0.000 1.036 57 T CA 1.826 63.958 62.100 0.054 0.000 1.148 57 T CB -0.478 68.410 68.868 0.033 0.000 0.863 57 T HN 0.370 nan 8.240 nan 0.000 0.436 58 H N 0.599 119.741 119.070 0.120 0.000 2.357 58 H HA 0.162 4.721 4.556 0.004 0.000 0.301 58 H C 2.428 177.768 175.328 0.020 0.000 1.082 58 H CA 1.355 57.478 56.048 0.125 0.000 1.342 58 H CB -0.269 29.629 29.762 0.227 0.000 1.389 58 H HN 0.369 nan 8.280 nan 0.000 0.511 59 A N 0.559 123.378 122.820 -0.001 0.000 1.933 59 A HA -0.225 4.098 4.320 0.005 0.000 0.218 59 A C 2.031 179.624 177.584 0.015 0.000 1.175 59 A CA 1.985 53.959 52.037 -0.105 0.000 0.628 59 A CB -0.590 18.306 19.000 -0.174 0.000 0.814 59 A HN 0.508 nan 8.150 nan 0.000 0.444 60 N N -0.863 117.863 118.700 0.043 0.000 2.188 60 N HA -0.119 4.624 4.740 0.005 0.000 0.184 60 N C 1.981 177.551 175.510 0.100 0.000 1.018 60 N CA 1.235 54.326 53.050 0.067 0.000 0.858 60 N CB -0.147 38.374 38.487 0.056 0.000 0.989 60 N HN 0.459 nan 8.380 nan 0.000 0.426 61 R N 0.355 120.912 120.500 0.095 0.000 2.073 61 R HA -0.035 4.308 4.340 0.005 0.000 0.234 61 R C 1.966 178.385 176.300 0.199 0.000 1.134 61 R CA 1.054 57.229 56.100 0.125 0.000 0.952 61 R CB -0.316 30.036 30.300 0.086 0.000 0.850 61 R HN 0.275 nan 8.270 nan 0.000 0.433 62 I N -0.046 120.651 120.570 0.211 0.000 2.233 62 I HA -0.199 3.974 4.170 0.005 0.000 0.243 62 I C 2.125 178.411 176.117 0.282 0.000 1.093 62 I CA 0.931 62.394 61.300 0.271 0.000 1.380 62 I CB -0.025 38.139 38.000 0.274 0.000 1.067 62 I HN -0.053 nan 8.210 nan 0.000 0.413 63 V N 0.818 120.860 119.914 0.213 0.000 2.667 63 V HA -0.098 4.025 4.120 0.005 0.000 0.252 63 V C 2.554 178.832 176.094 0.307 0.000 1.065 63 V CA 1.692 64.142 62.300 0.251 0.000 1.083 63 V CB -1.304 30.617 31.823 0.164 0.000 0.692 63 V HN 0.556 nan 8.190 nan 0.000 0.468 64 G N -0.511 108.434 108.800 0.242 0.000 2.469 64 G HA2 -0.340 3.623 3.960 0.005 0.000 0.219 64 G HA3 -0.340 3.623 3.960 0.005 0.000 0.219 64 G C 1.592 176.639 174.900 0.244 0.000 1.150 64 G CA 1.161 46.396 45.100 0.224 0.000 0.763 64 G HN 0.516 nan 8.290 nan 0.000 0.561 65 F N -0.312 119.717 119.950 0.132 0.000 2.234 65 F HA 0.182 4.711 4.527 0.005 0.000 0.296 65 F C 2.153 177.987 175.800 0.055 0.000 1.089 65 F CA 0.798 58.855 58.000 0.095 0.000 1.343 65 F CB -0.020 39.055 39.000 0.125 0.000 1.040 65 F HN 0.131 nan 8.300 nan 0.000 0.498 66 F N 0.069 120.010 119.950 -0.017 0.000 2.134 66 F HA -0.182 4.346 4.527 0.002 0.000 0.299 66 F C 2.704 178.301 175.800 -0.339 0.000 1.097 66 F CA 1.747 59.597 58.000 -0.251 0.000 1.264 66 F CB -0.981 37.926 39.000 -0.155 0.000 1.001 66 F HN -0.040 nan 8.300 nan 0.000 0.479 67 S N -0.023 115.672 115.700 -0.008 0.000 2.387 67 S HA -0.313 4.159 4.470 0.005 0.000 0.230 67 S C 2.225 176.715 174.600 -0.184 0.000 1.035 67 S CA 1.832 60.023 58.200 -0.015 0.000 1.014 67 S CB -0.533 62.830 63.200 0.273 0.000 0.836 67 S HN 0.518 nan 8.310 nan 0.000 0.466 68 K N 0.251 120.519 120.400 -0.220 0.000 2.103 68 K HA -0.043 4.279 4.320 0.005 0.000 0.207 68 K C 1.964 178.320 176.600 -0.406 0.000 1.048 68 K CA 1.680 57.798 56.287 -0.282 0.000 0.930 68 K CB -0.238 32.056 32.500 -0.342 0.000 0.716 68 K HN 0.446 nan 8.250 nan 0.000 0.444 69 I N 0.606 120.822 120.570 -0.590 0.000 2.333 69 I HA -0.223 3.950 4.170 0.005 0.000 0.246 69 I C 1.927 177.670 176.117 -0.624 0.000 1.106 69 I CA 0.438 61.345 61.300 -0.656 0.000 1.411 69 I CB -0.078 37.391 38.000 -0.885 0.000 1.082 69 I HN 0.175 nan 8.210 nan 0.000 0.420 70 I N 0.912 121.035 120.570 -0.745 0.000 2.286 70 I HA -0.179 3.994 4.170 0.005 0.000 0.248 70 I C 2.655 178.539 176.117 -0.388 0.000 1.115 70 I CA 1.632 62.537 61.300 -0.659 0.000 1.392 70 I CB -1.968 35.534 38.000 -0.830 0.000 1.065 70 I HN 0.219 nan 8.210 nan 0.000 0.418 71 G N 1.154 109.779 108.800 -0.291 0.000 2.448 71 G HA2 -0.215 3.748 3.960 0.005 0.000 0.219 71 G HA3 -0.215 3.748 3.960 0.005 0.000 0.219 71 G C 1.264 176.062 174.900 -0.170 0.000 1.127 71 G CA 0.644 45.639 45.100 -0.175 0.000 0.766 71 G HN 0.654 nan 8.290 nan 0.000 0.552 72 E N 0.261 120.335 120.200 -0.211 0.000 2.465 72 E HA 0.196 4.549 4.350 0.005 0.000 0.195 72 E C 0.273 176.767 176.600 -0.176 0.000 1.028 72 E CA -0.551 55.744 56.400 -0.175 0.000 0.899 72 E CB -0.221 29.380 29.700 -0.165 0.000 1.032 72 E HN 0.257 nan 8.360 nan 0.000 0.468 73 L N 2.712 123.807 121.223 -0.213 0.000 2.559 73 L HA 0.032 4.375 4.340 0.005 0.000 0.282 73 L C -1.509 175.276 176.870 -0.141 0.000 1.232 73 L CA -0.778 53.945 54.840 -0.196 0.000 0.885 73 L CB 0.078 41.996 42.059 -0.235 0.000 1.131 73 L HN 0.095 nan 8.230 nan 0.000 0.498 74 P HA 0.042 nan 4.420 nan 0.000 0.266 74 P C -0.384 176.857 177.300 -0.099 0.000 1.561 74 P CA -0.011 63.020 63.100 -0.115 0.000 1.089 74 P CB 0.039 31.688 31.700 -0.085 0.000 1.534 75 N N 2.008 120.648 118.700 -0.101 0.000 3.229 75 N HA 0.110 4.853 4.740 0.005 0.000 0.275 75 N C 0.733 176.188 175.510 -0.091 0.000 1.225 75 N CA -0.238 52.766 53.050 -0.077 0.000 1.119 75 N CB 0.154 38.602 38.487 -0.066 0.000 1.392 75 N HN 0.139 nan 8.380 nan 0.000 0.520 76 I N -1.249 119.268 120.570 -0.088 0.000 4.018 76 I HA 0.207 4.380 4.170 0.005 0.000 0.337 76 I C 1.539 177.635 176.117 -0.035 0.000 1.327 76 I CA -0.245 60.999 61.300 -0.094 0.000 1.100 76 I CB 0.144 38.074 38.000 -0.116 0.000 1.025 76 I HN 0.202 nan 8.210 nan 0.000 0.396 77 E N 2.509 122.699 120.200 -0.016 0.000 2.097 77 E HA -0.228 4.125 4.350 0.005 0.000 0.196 77 E C 2.296 178.916 176.600 0.034 0.000 1.000 77 E CA 2.188 58.595 56.400 0.011 0.000 0.804 77 E CB -0.018 29.687 29.700 0.008 0.000 0.740 77 E HN 0.648 nan 8.360 nan 0.000 0.454 78 A N 0.680 123.516 122.820 0.026 0.000 1.930 78 A HA -0.182 4.141 4.320 0.005 0.000 0.217 78 A C 1.832 179.473 177.584 0.096 0.000 1.175 78 A CA 1.748 53.815 52.037 0.049 0.000 0.627 78 A CB -0.431 18.589 19.000 0.033 0.000 0.815 78 A HN 0.260 nan 8.150 nan 0.000 0.443 79 D N -0.328 120.121 120.400 0.083 0.000 2.183 79 D HA -0.066 4.577 4.640 0.005 0.000 0.203 79 D C 2.066 178.541 176.300 0.291 0.000 0.969 79 D CA 1.173 55.279 54.000 0.176 0.000 0.842 79 D CB -0.263 40.489 40.800 -0.081 0.000 0.957 79 D HN 0.212 nan 8.370 nan 0.000 0.484 80 V N 1.601 121.621 119.914 0.178 0.000 2.343 80 V HA -0.236 3.887 4.120 0.005 0.000 0.247 80 V C 2.076 178.305 176.094 0.227 0.000 1.051 80 V CA 1.375 63.790 62.300 0.192 0.000 1.036 80 V CB -0.481 31.386 31.823 0.075 0.000 0.654 80 V HN 0.132 nan 8.190 nan 0.000 0.451 81 N N 0.260 119.054 118.700 0.156 0.000 2.069 81 N HA -0.158 4.585 4.740 0.005 0.000 0.191 81 N C 1.946 177.537 175.510 0.136 0.000 1.031 81 N CA 2.090 55.215 53.050 0.125 0.000 0.852 81 N CB -0.751 37.787 38.487 0.086 0.000 1.018 81 N HN 0.457 nan 8.380 nan 0.000 0.423 82 T N 0.689 115.349 114.554 0.176 0.000 2.746 82 T HA -0.127 4.226 4.350 0.005 0.000 0.267 82 T C 1.654 176.440 174.700 0.143 0.000 1.039 82 T CA 0.877 63.068 62.100 0.153 0.000 1.142 82 T CB -0.484 68.512 68.868 0.213 0.000 0.866 82 T HN 0.273 nan 8.240 nan 0.000 0.444 83 F N 1.800 121.811 119.950 0.102 0.000 2.126 83 F HA -0.145 4.385 4.527 0.005 0.000 0.299 83 F C 2.143 177.979 175.800 0.059 0.000 1.096 83 F CA 0.930 58.955 58.000 0.041 0.000 1.255 83 F CB -0.519 38.515 39.000 0.057 0.000 0.997 83 F HN -0.077 nan 8.300 nan 0.000 0.479 84 V N 0.515 120.435 119.914 0.011 0.000 2.379 84 V HA -0.228 3.895 4.120 0.005 0.000 0.245 84 V C 2.773 178.806 176.094 -0.102 0.000 1.044 84 V CA 1.568 63.817 62.300 -0.085 0.000 1.036 84 V CB -1.416 30.450 31.823 0.073 0.000 0.664 84 V HN 0.498 nan 8.190 nan 0.000 0.453 85 A N 0.797 123.592 122.820 -0.042 0.000 1.940 85 A HA -0.224 4.098 4.320 0.005 0.000 0.219 85 A C 2.489 180.019 177.584 -0.091 0.000 1.176 85 A CA 2.479 54.487 52.037 -0.048 0.000 0.631 85 A CB -0.615 18.375 19.000 -0.017 0.000 0.814 85 A HN 0.691 nan 8.150 nan 0.000 0.446 86 S N -1.855 113.778 115.700 -0.111 0.000 2.458 86 S HA -0.020 4.453 4.470 0.005 0.000 0.223 86 S C 1.597 176.000 174.600 -0.328 0.000 1.019 86 S CA 1.057 59.151 58.200 -0.177 0.000 0.937 86 S CB -0.483 62.628 63.200 -0.149 0.000 0.788 86 S HN 0.669 nan 8.310 nan 0.000 0.511 87 H N 0.740 119.555 119.070 -0.425 0.000 2.604 87 H HA 0.405 4.964 4.556 0.005 0.000 0.273 87 H C 1.920 177.081 175.328 -0.279 0.000 0.971 87 H CA 0.763 56.547 56.048 -0.439 0.000 1.249 87 H CB 0.065 29.312 29.762 -0.858 0.000 1.449 87 H HN 0.350 nan 8.280 nan 0.000 0.512 88 K N 0.893 121.220 120.400 -0.123 0.000 2.063 88 K HA -0.085 4.237 4.320 0.005 0.000 0.208 88 K C -0.864 175.693 176.600 -0.071 0.000 1.048 88 K CA 1.435 57.681 56.287 -0.069 0.000 0.928 88 K CB -0.384 32.087 32.500 -0.049 0.000 0.713 88 K HN 0.248 nan 8.250 nan 0.000 0.442 89 P HA -0.023 nan 4.420 nan 0.000 0.236 89 P C -0.011 177.225 177.300 -0.106 0.000 1.177 89 P CA 0.855 63.901 63.100 -0.092 0.000 0.773 89 P CB 0.193 31.833 31.700 -0.100 0.000 0.878 90 R N -0.919 119.499 120.500 -0.137 0.000 2.310 90 R HA 0.279 4.622 4.340 0.005 0.000 0.202 90 R C 1.149 177.401 176.300 -0.080 0.000 0.933 90 R CA 0.557 56.574 56.100 -0.137 0.000 1.054 90 R CB -0.464 29.705 30.300 -0.218 0.000 0.985 90 R HN 0.086 nan 8.270 nan 0.000 0.489 91 G N 1.211 109.979 108.800 -0.054 0.000 2.179 91 G HA2 -0.263 3.700 3.960 0.005 0.000 0.257 91 G HA3 -0.263 3.700 3.960 0.005 0.000 0.257 91 G C 0.224 175.130 174.900 0.011 0.000 1.010 91 G CA 0.080 45.167 45.100 -0.023 0.000 0.736 91 G HN 0.160 nan 8.290 nan 0.000 0.513 92 V N 1.743 121.676 119.914 0.033 0.000 2.540 92 V HA 0.402 4.525 4.120 0.005 0.000 0.297 92 V C 1.437 177.594 176.094 0.105 0.000 1.024 92 V CA 0.828 63.186 62.300 0.097 0.000 1.105 92 V CB 0.633 32.550 31.823 0.156 0.000 0.938 92 V HN 0.816 nan 8.190 nan 0.000 0.482 93 T N 1.148 115.769 114.554 0.111 0.000 2.912 93 T HA 0.312 4.665 4.350 0.005 0.000 0.280 93 T C 1.127 175.927 174.700 0.166 0.000 0.989 93 T CA -0.413 61.749 62.100 0.105 0.000 0.995 93 T CB 0.837 69.740 68.868 0.059 0.000 1.077 93 T HN 0.657 nan 8.240 nan 0.000 0.531 94 H N 0.038 119.048 119.070 -0.100 0.000 2.387 94 H HA -0.105 4.454 4.556 0.005 0.000 0.299 94 H C 1.485 176.804 175.328 -0.015 0.000 1.090 94 H CA 1.421 57.338 56.048 -0.218 0.000 1.332 94 H CB 0.192 29.662 29.762 -0.487 0.000 1.386 94 H HN 0.665 nan 8.280 nan 0.000 0.516 95 D N 0.717 121.194 120.400 0.128 0.000 2.104 95 D HA -0.153 4.490 4.640 0.005 0.000 0.194 95 D C 2.193 178.574 176.300 0.135 0.000 0.994 95 D CA 1.098 55.163 54.000 0.109 0.000 0.830 95 D CB -0.278 40.567 40.800 0.074 0.000 0.959 95 D HN 0.462 nan 8.370 nan 0.000 0.452 96 Q N -0.498 119.395 119.800 0.154 0.000 2.084 96 Q HA -0.111 4.232 4.340 0.005 0.000 0.202 96 Q C 2.093 178.251 176.000 0.263 0.000 0.978 96 Q CA 0.502 56.423 55.803 0.197 0.000 0.844 96 Q CB 0.002 28.859 28.738 0.200 0.000 0.898 96 Q HN 0.151 nan 8.270 nan 0.000 0.426 97 L N 0.945 122.333 121.223 0.275 0.000 2.046 97 L HA -0.192 4.150 4.340 0.005 0.000 0.208 97 L C 1.566 178.545 176.870 0.181 0.000 1.077 97 L CA 1.796 56.843 54.840 0.346 0.000 0.747 97 L CB -0.899 41.446 42.059 0.478 0.000 0.896 97 L HN 0.256 nan 8.230 nan 0.000 0.432 98 N N -0.897 117.872 118.700 0.116 0.000 2.309 98 N HA -0.151 4.592 4.740 0.005 0.000 0.182 98 N C 1.396 176.916 175.510 0.017 0.000 1.018 98 N CA 1.004 54.035 53.050 -0.031 0.000 0.876 98 N CB -0.061 38.463 38.487 0.060 0.000 0.972 98 N HN 0.512 nan 8.380 nan 0.000 0.434 99 N N -0.133 118.629 118.700 0.103 0.000 2.270 99 N HA -0.089 4.654 4.740 0.005 0.000 0.181 99 N C 1.337 176.928 175.510 0.135 0.000 1.016 99 N CA 0.322 53.434 53.050 0.103 0.000 0.870 99 N CB -0.040 38.516 38.487 0.115 0.000 0.979 99 N HN 0.136 nan 8.380 nan 0.000 0.431 100 F N 2.506 122.508 119.950 0.088 0.000 2.095 100 F HA -0.142 4.388 4.527 0.005 0.000 0.298 100 F C 2.532 178.391 175.800 0.098 0.000 1.104 100 F CA 1.389 59.460 58.000 0.118 0.000 1.232 100 F CB -0.134 38.984 39.000 0.197 0.000 0.987 100 F HN -0.141 nan 8.300 nan 0.000 0.475 101 R N 0.406 121.080 120.500 0.291 0.000 2.083 101 R HA -0.163 4.180 4.340 0.005 0.000 0.237 101 R C 2.315 178.671 176.300 0.093 0.000 1.137 101 R CA 1.564 57.762 56.100 0.163 0.000 0.951 101 R CB -0.750 29.396 30.300 -0.257 0.000 0.851 101 R HN 0.337 nan 8.270 nan 0.000 0.434 102 A N 0.145 122.978 122.820 0.022 0.000 1.933 102 A HA -0.045 4.278 4.320 0.005 0.000 0.218 102 A C 2.370 179.931 177.584 -0.038 0.000 1.175 102 A CA 1.637 53.672 52.037 -0.005 0.000 0.628 102 A CB -1.175 17.823 19.000 -0.004 0.000 0.814 102 A HN 0.614 nan 8.150 nan 0.000 0.444 103 G N -1.414 107.352 108.800 -0.056 0.000 2.402 103 G HA2 -0.188 3.775 3.960 0.005 0.000 0.216 103 G HA3 -0.188 3.775 3.960 0.005 0.000 0.216 103 G C 1.491 176.321 174.900 -0.116 0.000 1.162 103 G CA 1.008 46.046 45.100 -0.104 0.000 0.777 103 G HN 0.511 nan 8.290 nan 0.000 0.539 104 F N 1.100 120.868 119.950 -0.305 0.000 2.102 104 F HA -0.116 4.414 4.527 0.005 0.000 0.298 104 F C 2.655 178.318 175.800 -0.228 0.000 1.105 104 F CA 1.485 59.301 58.000 -0.306 0.000 1.239 104 F CB -0.038 38.762 39.000 -0.332 0.000 0.991 104 F HN 0.005 nan 8.300 nan 0.000 0.474 105 V N -0.679 119.064 119.914 -0.285 0.000 2.427 105 V HA -0.258 3.864 4.120 0.005 0.000 0.248 105 V C 2.447 178.234 176.094 -0.513 0.000 1.051 105 V CA 1.955 63.960 62.300 -0.492 0.000 1.048 105 V CB -0.732 30.977 31.823 -0.190 0.000 0.666 105 V HN 0.343 nan 8.190 nan 0.000 0.456 106 S N -1.150 114.383 115.700 -0.279 0.000 2.359 106 S HA -0.251 4.222 4.470 0.005 0.000 0.224 106 S C 1.853 176.333 174.600 -0.201 0.000 1.035 106 S CA 2.031 60.107 58.200 -0.206 0.000 1.018 106 S CB -0.450 62.687 63.200 -0.105 0.000 0.876 106 S HN 0.710 nan 8.310 nan 0.000 0.448 107 Y N 1.836 121.959 120.300 -0.295 0.000 2.128 107 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 107 Y C 2.248 177.985 175.900 -0.270 0.000 1.154 107 Y CA 1.675 59.642 58.100 -0.221 0.000 1.149 107 Y CB -0.258 38.006 38.460 -0.326 0.000 0.976 107 Y HN 0.146 nan 8.280 nan 0.000 0.505 108 M N 0.256 119.585 119.600 -0.453 0.000 2.159 108 M HA -0.198 4.285 4.480 0.005 0.000 0.263 108 M C 2.026 177.991 176.300 -0.557 0.000 1.063 108 M CA 1.680 56.630 55.300 -0.582 0.000 1.110 108 M CB -0.949 31.017 32.600 -1.057 0.000 1.374 108 M HN 0.259 nan 8.290 nan 0.000 0.411 109 K N -0.102 119.894 120.400 -0.672 0.000 2.148 109 K HA -0.011 4.312 4.320 0.005 0.000 0.204 109 K C 1.901 178.361 176.600 -0.233 0.000 1.050 109 K CA 1.293 57.342 56.287 -0.397 0.000 0.942 109 K CB -0.084 32.217 32.500 -0.332 0.000 0.724 109 K HN 0.283 nan 8.250 nan 0.000 0.446 110 A N 0.141 122.798 122.820 -0.272 0.000 2.169 110 A HA -0.055 4.268 4.320 0.005 0.000 0.212 110 A C 1.224 178.498 177.584 -0.517 0.000 1.153 110 A CA 0.788 52.629 52.037 -0.328 0.000 0.756 110 A CB -0.216 18.584 19.000 -0.332 0.000 0.813 110 A HN 0.290 nan 8.150 nan 0.000 0.471 111 H N -1.090 117.733 119.070 -0.412 0.000 2.874 111 H HA 0.108 4.664 4.556 -0.000 0.000 0.264 111 H C 0.427 175.650 175.328 -0.176 0.000 1.007 111 H CA 1.046 56.882 56.048 -0.354 0.000 1.207 111 H CB 0.680 30.076 29.762 -0.610 0.000 1.487 111 H HN 0.591 nan 8.280 nan 0.000 0.505 112 T N -1.701 112.847 114.554 -0.010 0.000 2.864 112 T HA 0.148 4.501 4.350 0.005 0.000 0.289 112 T C -0.563 174.185 174.700 0.081 0.000 1.082 112 T CA -0.967 61.170 62.100 0.062 0.000 1.009 112 T CB 2.835 71.788 68.868 0.141 0.000 1.234 112 T HN -0.132 nan 8.240 nan 0.000 0.526 113 D N 0.673 121.134 120.400 0.101 0.000 2.435 113 D HA 0.178 4.821 4.640 0.005 0.000 0.230 113 D C -0.005 176.403 176.300 0.180 0.000 1.215 113 D CA -0.895 53.169 54.000 0.106 0.000 0.947 113 D CB -0.189 40.651 40.800 0.066 0.000 1.048 113 D HN 0.490 nan 8.370 nan 0.000 0.512 114 F N 3.047 123.014 119.950 0.028 0.000 2.780 114 F HA 0.183 4.710 4.527 0.001 0.000 0.299 114 F C 1.804 177.655 175.800 0.085 0.000 1.146 114 F CA 0.393 58.429 58.000 0.060 0.000 1.428 114 F CB 0.267 39.275 39.000 0.012 0.000 1.115 114 F HN 0.413 nan 8.300 nan 0.000 0.583 115 A N -0.042 122.813 122.820 0.058 0.000 1.970 115 A HA 0.091 4.414 4.320 0.005 0.000 0.216 115 A C 2.450 179.988 177.584 -0.078 0.000 1.170 115 A CA 1.163 53.195 52.037 -0.008 0.000 0.645 115 A CB -1.528 nan 19.000 nan 0.000 0.816 115 A HN 0.396 nan 8.150 nan 0.000 0.447 116 G N -0.942 107.833 108.800 -0.042 0.000 2.509 116 G HA2 0.151 4.114 3.960 0.005 0.000 0.218 116 G HA3 0.151 4.114 3.960 0.005 0.000 0.218 116 G C 1.141 175.997 174.900 -0.073 0.000 1.124 116 G CA 1.072 46.147 45.100 -0.042 0.000 0.776 116 G HN 0.837 nan 8.290 nan 0.000 0.547 117 A N -0.279 122.462 122.820 -0.133 0.000 2.470 117 A HA 0.422 4.745 4.320 0.005 0.000 0.251 117 A C 1.638 179.096 177.584 -0.211 0.000 1.245 117 A CA 0.794 52.762 52.037 -0.115 0.000 0.932 117 A CB 0.065 19.112 19.000 0.079 0.000 1.037 117 A HN 0.380 nan 8.150 nan 0.000 0.522 118 E N 0.657 120.610 120.200 -0.412 0.000 2.072 118 E HA -0.126 4.227 4.350 0.005 0.000 0.191 118 E C 2.002 178.558 176.600 -0.072 0.000 0.985 118 E CA 1.163 57.280 56.400 -0.473 0.000 0.801 118 E CB -0.155 29.344 29.700 -0.335 0.000 0.750 118 E HN 0.525 nan 8.360 nan 0.000 0.452 119 A N 1.201 123.990 122.820 -0.051 0.000 1.902 119 A HA -0.069 4.254 4.320 0.005 0.000 0.217 119 A C 2.395 179.989 177.584 0.017 0.000 1.181 119 A CA 1.715 53.755 52.037 0.004 0.000 0.623 119 A CB -0.750 18.241 19.000 -0.015 0.000 0.818 119 A HN 0.422 nan 8.150 nan 0.000 0.443 120 A N -1.441 121.361 122.820 -0.030 0.000 1.902 120 A HA -0.160 4.163 4.320 0.005 0.000 0.217 120 A C 2.019 179.582 177.584 -0.035 0.000 1.181 120 A CA 1.284 53.274 52.037 -0.078 0.000 0.623 120 A CB -0.918 17.973 19.000 -0.183 0.000 0.818 120 A HN 0.753 nan 8.150 nan 0.000 0.443 121 W N -0.158 121.156 121.300 0.023 0.000 2.358 121 W HA -0.039 4.621 4.660 -0.000 0.000 0.303 121 W C 2.530 179.146 176.519 0.161 0.000 1.208 121 W CA 0.927 58.357 57.345 0.142 0.000 1.274 121 W CB -0.341 29.274 29.460 0.258 0.000 1.138 121 W HN 0.419 nan 8.180 nan 0.000 0.515 122 G N 0.199 109.205 108.800 0.344 0.000 2.446 122 G HA2 -0.293 3.670 3.960 0.005 0.000 0.217 122 G HA3 -0.293 3.670 3.960 0.005 0.000 0.217 122 G C 1.602 176.611 174.900 0.183 0.000 1.168 122 G CA 1.589 46.836 45.100 0.244 0.000 0.771 122 G HN 0.329 nan 8.290 nan 0.000 0.551 123 A N 0.147 123.038 122.820 0.119 0.000 1.883 123 A HA -0.053 4.270 4.320 0.005 0.000 0.217 123 A C 2.542 180.171 177.584 0.075 0.000 1.186 123 A CA 2.596 54.675 52.037 0.069 0.000 0.624 123 A CB -1.075 17.934 19.000 0.015 0.000 0.822 123 A HN 0.316 nan 8.150 nan 0.000 0.444 124 T N 0.311 114.912 114.554 0.077 0.000 2.708 124 T HA -0.083 4.270 4.350 0.005 0.000 0.266 124 T C 1.798 176.598 174.700 0.167 0.000 1.037 124 T CA 1.582 63.713 62.100 0.053 0.000 1.146 124 T CB -0.336 68.515 68.868 -0.028 0.000 0.865 124 T HN 0.362 nan 8.240 nan 0.000 0.435 125 L N 0.484 121.900 121.223 0.321 0.000 2.131 125 L HA -0.016 4.326 4.340 0.005 0.000 0.206 125 L C 2.422 179.533 176.870 0.402 0.000 1.087 125 L CA 0.847 55.973 54.840 0.478 0.000 0.767 125 L CB -0.429 41.978 42.059 0.579 0.000 0.917 125 L HN 0.106 nan 8.230 nan 0.000 0.441 126 D N -0.402 120.142 120.400 0.240 0.000 2.144 126 D HA -0.152 4.491 4.640 0.005 0.000 0.199 126 D C 2.163 178.516 176.300 0.088 0.000 0.984 126 D CA 1.503 55.583 54.000 0.133 0.000 0.834 126 D CB -0.107 40.750 40.800 0.095 0.000 0.955 126 D HN 0.191 nan 8.370 nan 0.000 0.465 127 T N 0.371 114.979 114.554 0.090 0.000 2.737 127 T HA -0.139 4.214 4.350 0.005 0.000 0.265 127 T C 1.668 176.401 174.700 0.055 0.000 1.038 127 T CA 0.674 62.805 62.100 0.051 0.000 1.144 127 T CB -0.407 68.478 68.868 0.029 0.000 0.866 127 T HN 0.094 nan 8.240 nan 0.000 0.434 128 F N 1.068 120.945 119.950 -0.121 0.000 2.102 128 F HA 0.039 4.570 4.527 0.007 0.000 0.298 128 F C 1.739 177.325 175.800 -0.357 0.000 1.105 128 F CA 0.895 58.731 58.000 -0.274 0.000 1.239 128 F CB -0.690 38.079 39.000 -0.384 0.000 0.991 128 F HN 0.142 nan 8.300 nan 0.000 0.474 129 F N 0.226 119.987 119.950 -0.315 0.000 2.293 129 F HA 0.065 4.594 4.527 0.004 0.000 0.297 129 F C 2.637 178.038 175.800 -0.665 0.000 1.089 129 F CA 0.925 58.522 58.000 -0.671 0.000 1.377 129 F CB -1.031 37.572 39.000 -0.662 0.000 1.051 129 F HN 0.065 nan 8.300 nan 0.000 0.511 130 G N 0.111 108.792 108.800 -0.199 0.000 2.440 130 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 130 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 130 G C 1.659 176.530 174.900 -0.048 0.000 1.154 130 G CA 0.919 45.956 45.100 -0.106 0.000 0.767 130 G HN 0.235 nan 8.290 nan 0.000 0.552 131 M N -0.178 119.374 119.600 -0.080 0.000 2.132 131 M HA 0.098 4.581 4.480 0.005 0.000 0.263 131 M C 2.606 178.885 176.300 -0.035 0.000 1.065 131 M CA 1.044 56.316 55.300 -0.046 0.000 1.122 131 M CB -0.332 32.236 32.600 -0.054 0.000 1.365 131 M HN 0.184 nan 8.290 nan 0.000 0.411 132 I N -0.462 120.023 120.570 -0.141 0.000 2.226 132 I HA -0.284 3.889 4.170 0.005 0.000 0.245 132 I C 2.044 178.288 176.117 0.213 0.000 1.100 132 I CA 1.252 62.534 61.300 -0.029 0.000 1.374 132 I CB -0.359 37.519 38.000 -0.203 0.000 1.057 132 I HN 0.151 nan 8.210 nan 0.000 0.413 133 F N 0.806 120.714 119.950 -0.069 0.000 2.502 133 F HA -0.076 4.454 4.527 0.005 0.000 0.298 133 F C 2.648 178.499 175.800 0.086 0.000 1.111 133 F CA 0.651 58.622 58.000 -0.047 0.000 1.445 133 F CB -0.959 37.962 39.000 -0.131 0.000 1.081 133 F HN -0.023 nan 8.300 nan 0.000 0.558 134 S N -0.669 115.167 115.700 0.227 0.000 2.489 134 S HA -0.055 4.418 4.470 0.005 0.000 0.228 134 S C 1.740 176.412 174.600 0.121 0.000 0.995 134 S CA 0.696 58.986 58.200 0.150 0.000 0.934 134 S CB 0.015 63.275 63.200 0.100 0.000 0.771 134 S HN 0.375 nan 8.310 nan 0.000 0.522 135 K N 0.254 120.732 120.400 0.130 0.000 2.391 135 K HA 0.332 4.655 4.320 0.005 0.000 0.197 135 K C 0.554 177.216 176.600 0.104 0.000 1.087 135 K CA 0.257 56.605 56.287 0.100 0.000 1.012 135 K CB 0.497 33.051 32.500 0.090 0.000 0.925 135 K HN 0.423 nan 8.250 nan 0.000 0.547 136 M N 0.000 119.690 119.600 0.150 0.000 2.572 136 M HA 0.000 4.483 4.480 0.005 0.000 0.227 136 M CA 0.000 55.384 55.300 0.140 0.000 0.988 136 M CB 0.000 32.669 32.600 0.116 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411