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 2qf4_1_A DATA FIRST_RESID 108 DATA SEQUENCE LQATKTLAAD VIMRSPVSWK QELTLDAGRS KGASENMLAI ANGGLIGSVS DATA SEQUENCE KVEENSTIVN LLTNTENADK ISVKIQHGST TIYGIIIGYD KENDVLKISQ DATA SEQUENCE LNSNSDISAG DKVTTGGLGN FNVADIPVGE VVATTHSTDY LTREVTVKLS DATA SEQUENCE ADTHNVDVIE LVGNSKLVPR 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 108 L HA 0.000 nan 4.340 nan 0.000 0.249 108 L C 0.000 176.882 176.870 0.019 0.000 1.165 108 L CA 0.000 54.851 54.840 0.018 0.000 0.813 108 L CB 0.000 42.067 42.059 0.014 0.000 0.961 109 Q N 0.927 120.738 119.800 0.018 0.000 2.418 109 Q HA 0.863 5.203 4.340 -0.000 0.000 0.282 109 Q C -1.851 174.159 176.000 0.016 0.000 1.044 109 Q CA -0.591 55.224 55.803 0.019 0.000 0.813 109 Q CB 3.132 31.885 28.738 0.025 0.000 1.428 109 Q HN 0.763 nan 8.270 nan 0.000 0.402 110 A N 1.371 124.200 122.820 0.016 0.000 2.356 110 A HA 0.794 5.114 4.320 -0.000 0.000 0.310 110 A C -0.750 176.844 177.584 0.015 0.000 1.075 110 A CA -0.265 51.780 52.037 0.013 0.000 0.746 110 A CB 1.528 20.535 19.000 0.011 0.000 1.221 110 A HN 0.669 nan 8.150 nan 0.000 0.443 111 T N -0.446 114.118 114.554 0.015 0.000 2.916 111 T HA 0.780 5.130 4.350 -0.000 0.000 0.292 111 T C -0.719 173.990 174.700 0.015 0.000 1.064 111 T CA -0.828 61.283 62.100 0.018 0.000 1.011 111 T CB 1.608 70.488 68.868 0.021 0.000 1.152 111 T HN 0.841 nan 8.240 nan 0.000 0.510 112 K N 0.332 120.742 120.400 0.016 0.000 2.316 112 K HA 0.743 5.062 4.320 -0.000 0.000 0.251 112 K C -0.725 175.885 176.600 0.017 0.000 0.934 112 K CA -0.755 55.540 56.287 0.014 0.000 0.802 112 K CB 1.995 34.502 32.500 0.013 0.000 1.171 112 K HN 0.878 nan 8.250 nan 0.000 0.426 113 T N -0.161 114.401 114.554 0.014 0.000 2.906 113 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 113 T C -1.353 173.354 174.700 0.011 0.000 1.075 113 T CA -0.955 61.153 62.100 0.014 0.000 1.005 113 T CB 1.515 70.390 68.868 0.012 0.000 1.136 113 T HN 0.525 nan 8.240 nan 0.000 0.498 114 L N 1.561 122.790 121.223 0.011 0.000 2.562 114 L HA 0.800 5.140 4.340 -0.000 0.000 0.266 114 L C -0.803 176.071 176.870 0.006 0.000 0.949 114 L CA -0.524 54.321 54.840 0.008 0.000 0.879 114 L CB 1.478 43.543 42.059 0.010 0.000 1.278 114 L HN 1.205 nan 8.230 nan 0.000 0.404 115 A N 3.888 126.710 122.820 0.003 0.000 2.305 115 A HA 1.008 5.328 4.320 -0.000 0.000 0.322 115 A C -0.460 177.123 177.584 -0.002 0.000 1.187 115 A CA 0.255 52.292 52.037 -0.000 0.000 0.825 115 A CB 1.073 20.072 19.000 -0.002 0.000 1.164 115 A HN 1.411 nan 8.150 nan 0.000 0.498 116 A N 2.035 124.852 122.820 -0.004 0.000 2.587 116 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 116 A C -1.134 176.445 177.584 -0.009 0.000 1.087 116 A CA -0.796 51.238 52.037 -0.005 0.000 0.692 116 A CB 0.941 19.939 19.000 -0.003 0.000 1.291 116 A HN 0.746 nan 8.150 nan 0.000 0.407 117 D N 0.945 121.339 120.400 -0.010 0.000 2.345 117 D HA 0.320 4.960 4.640 -0.000 0.000 0.247 117 D C -0.018 176.272 176.300 -0.016 0.000 1.108 117 D CA 0.103 54.095 54.000 -0.014 0.000 0.894 117 D CB 1.508 42.300 40.800 -0.013 0.000 1.203 117 D HN 0.193 nan 8.370 nan 0.000 0.430 118 V N 3.154 123.055 119.914 -0.020 0.000 2.479 118 V HA 0.014 4.134 4.120 -0.000 0.000 0.281 118 V C 1.476 177.557 176.094 -0.023 0.000 1.031 118 V CA 0.135 62.421 62.300 -0.024 0.000 1.038 118 V CB 0.345 32.150 31.823 -0.030 0.000 0.981 118 V HN 0.463 nan 8.190 nan 0.000 0.478 119 I N 1.409 121.967 120.570 -0.020 0.000 4.139 119 I HA 0.443 4.613 4.170 -0.000 0.000 0.320 119 I C 0.517 176.622 176.117 -0.021 0.000 1.290 119 I CA 0.400 61.689 61.300 -0.019 0.000 1.253 119 I CB 0.345 38.336 38.000 -0.014 0.000 1.122 119 I HN 0.422 nan 8.210 nan 0.000 0.421 120 M N 1.108 120.693 119.600 -0.024 0.000 2.531 120 M HA 0.516 4.996 4.480 -0.000 0.000 0.286 120 M C -0.844 175.434 176.300 -0.037 0.000 1.232 120 M CA -0.429 54.854 55.300 -0.029 0.000 0.877 120 M CB 3.369 35.954 32.600 -0.025 0.000 1.726 120 M HN 0.015 nan 8.290 nan 0.000 0.463 121 R N 0.923 121.396 120.500 -0.046 0.000 2.533 121 R HA 0.490 4.830 4.340 -0.000 0.000 0.288 121 R C -1.285 174.970 176.300 -0.075 0.000 1.039 121 R CA -0.286 55.780 56.100 -0.057 0.000 0.909 121 R CB 2.096 32.365 30.300 -0.053 0.000 1.195 121 R HN 0.798 nan 8.270 nan 0.000 0.438 122 S N 4.170 119.812 115.700 -0.097 0.000 2.531 122 S HA 0.225 4.695 4.470 -0.000 0.000 0.279 122 S C -1.293 173.211 174.600 -0.159 0.000 1.305 122 S CA -1.152 56.963 58.200 -0.141 0.000 1.058 122 S CB 0.973 64.063 63.200 -0.183 0.000 0.899 122 S HN 0.639 nan 8.310 nan 0.000 0.493 123 P HA 0.130 nan 4.420 nan 0.000 0.255 123 P C -0.013 177.154 177.300 -0.221 0.000 1.248 123 P CA 0.070 63.078 63.100 -0.153 0.000 0.807 123 P CB -0.206 31.429 31.700 -0.109 0.000 1.150 124 V N -1.748 117.934 119.914 -0.387 0.000 2.483 124 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 124 V C 1.577 177.346 176.094 -0.542 0.000 1.035 124 V CA -0.148 61.782 62.300 -0.618 0.000 0.896 124 V CB 1.224 32.240 31.823 -1.343 0.000 0.986 124 V HN -0.018 nan 8.190 nan 0.000 0.447 125 S N 3.444 118.935 115.700 -0.348 0.000 2.447 125 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 125 S C 1.315 175.884 174.600 -0.051 0.000 1.006 125 S CA 1.196 59.316 58.200 -0.134 0.000 0.957 125 S CB -0.495 62.704 63.200 -0.001 0.000 0.773 125 S HN 1.040 nan 8.310 nan 0.000 0.507 126 W N 1.217 122.522 121.300 0.009 0.000 3.256 126 W HA 0.477 5.137 4.660 0.000 0.000 0.269 126 W C 0.520 177.043 176.519 0.006 0.000 1.310 126 W CA -0.253 57.098 57.345 0.011 0.000 1.673 126 W CB -0.326 29.141 29.460 0.012 0.000 1.115 126 W HN 0.254 nan 8.180 nan 0.000 0.686 127 K N 1.949 122.297 120.400 -0.087 0.000 2.790 127 K HA 0.131 4.451 4.320 -0.000 0.000 0.253 127 K C -1.033 175.477 176.600 -0.149 0.000 1.082 127 K CA -0.078 56.186 56.287 -0.038 0.000 1.067 127 K CB 0.686 33.215 32.500 0.048 0.000 1.284 127 K HN -0.092 nan 8.250 nan 0.000 0.529 128 Q N 3.383 123.124 119.800 -0.099 0.000 2.322 128 Q HA 0.206 4.546 4.340 -0.000 0.000 0.256 128 Q C -0.850 175.096 176.000 -0.089 0.000 0.960 128 Q CA -0.201 55.532 55.803 -0.116 0.000 0.934 128 Q CB 1.419 30.086 28.738 -0.118 0.000 1.200 128 Q HN 0.615 nan 8.270 nan 0.000 0.435 129 E N 2.423 122.569 120.200 -0.089 0.000 2.416 129 E HA 0.627 4.977 4.350 -0.000 0.000 0.280 129 E C -1.523 175.040 176.600 -0.061 0.000 1.055 129 E CA -0.851 55.510 56.400 -0.065 0.000 0.825 129 E CB 1.247 30.919 29.700 -0.047 0.000 1.312 129 E HN 0.323 nan 8.360 nan 0.000 0.452 130 L N 0.660 121.855 121.223 -0.047 0.000 2.371 130 L HA 0.612 4.951 4.340 -0.000 0.000 0.262 130 L C -0.707 176.146 176.870 -0.028 0.000 1.006 130 L CA -1.007 53.809 54.840 -0.040 0.000 0.818 130 L CB 2.572 44.607 42.059 -0.039 0.000 1.354 130 L HN 0.628 nan 8.230 nan 0.000 0.415 131 T N 2.899 117.438 114.554 -0.024 0.000 2.797 131 T HA 0.636 4.986 4.350 -0.000 0.000 0.279 131 T C -0.273 174.419 174.700 -0.014 0.000 0.991 131 T CA -0.458 61.633 62.100 -0.015 0.000 0.979 131 T CB 1.240 70.101 68.868 -0.013 0.000 0.943 131 T HN 0.248 nan 8.240 nan 0.000 0.444 132 L N 2.788 124.006 121.223 -0.009 0.000 2.334 132 L HA 0.463 4.803 4.340 -0.000 0.000 0.272 132 L C 0.708 177.576 176.870 -0.005 0.000 1.020 132 L CA -1.061 53.774 54.840 -0.008 0.000 0.812 132 L CB 1.139 43.194 42.059 -0.005 0.000 1.264 132 L HN 0.665 nan 8.230 nan 0.000 0.439 133 D N 0.493 120.889 120.400 -0.005 0.000 2.519 133 D HA 0.269 4.909 4.640 -0.000 0.000 0.238 133 D C -0.118 176.182 176.300 -0.001 0.000 1.192 133 D CA -0.124 53.873 54.000 -0.004 0.000 0.835 133 D CB 0.350 41.147 40.800 -0.006 0.000 0.975 133 D HN 0.447 nan 8.370 nan 0.000 0.490 134 A N -1.030 121.790 122.820 0.001 0.000 2.449 134 A HA 0.788 5.108 4.320 -0.000 0.000 0.302 134 A C 0.157 177.745 177.584 0.006 0.000 1.048 134 A CA -0.344 51.695 52.037 0.003 0.000 0.708 134 A CB 1.984 20.986 19.000 0.003 0.000 1.274 134 A HN 0.262 nan 8.150 nan 0.000 0.410 135 G N 0.031 108.835 108.800 0.007 0.000 3.382 135 G HA2 0.336 4.296 3.960 -0.000 0.000 0.183 135 G HA3 0.336 4.296 3.960 -0.000 0.000 0.183 135 G C 0.843 175.748 174.900 0.009 0.000 1.246 135 G CA 0.349 45.455 45.100 0.009 0.000 0.828 135 G HN 0.742 nan 8.290 nan 0.000 0.728 136 R N 0.322 120.828 120.500 0.009 0.000 2.120 136 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 136 R C 2.717 179.020 176.300 0.006 0.000 1.123 136 R CA 2.242 58.347 56.100 0.008 0.000 0.975 136 R CB -0.280 30.025 30.300 0.007 0.000 0.866 136 R HN 0.450 nan 8.270 nan 0.000 0.446 137 S N -0.161 115.542 115.700 0.005 0.000 2.442 137 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 137 S C 1.382 175.984 174.600 0.004 0.000 1.007 137 S CA 1.064 59.266 58.200 0.004 0.000 0.965 137 S CB 0.038 63.240 63.200 0.003 0.000 0.773 137 S HN 0.343 nan 8.310 nan 0.000 0.504 138 K N 0.148 120.551 120.400 0.005 0.000 2.414 138 K HA 0.367 4.687 4.320 -0.000 0.000 0.204 138 K C 0.883 177.486 176.600 0.006 0.000 1.026 138 K CA 0.326 56.616 56.287 0.005 0.000 1.108 138 K CB 0.650 33.152 32.500 0.004 0.000 0.855 138 K HN 0.481 nan 8.250 nan 0.000 0.517 139 G N 0.953 109.757 108.800 0.007 0.000 2.163 139 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.213 139 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.213 139 G C 0.173 175.079 174.900 0.011 0.000 0.991 139 G CA -0.157 44.948 45.100 0.008 0.000 0.653 139 G HN 0.383 nan 8.290 nan 0.000 0.518 140 A N 0.265 123.092 122.820 0.013 0.000 2.511 140 A HA 0.676 4.996 4.320 -0.000 0.000 0.242 140 A C 0.882 178.477 177.584 0.019 0.000 1.069 140 A CA 1.266 53.315 52.037 0.019 0.000 0.763 140 A CB 0.276 19.288 19.000 0.020 0.000 1.001 140 A HN 2.006 nan 8.150 nan 0.000 0.498 141 S N 0.989 116.705 115.700 0.026 0.000 2.632 141 S HA 0.553 5.023 4.470 -0.000 0.000 0.289 141 S C -0.041 174.578 174.600 0.031 0.000 1.115 141 S CA -0.622 57.589 58.200 0.019 0.000 0.889 141 S CB 1.468 64.673 63.200 0.008 0.000 1.116 141 S HN 0.566 nan 8.310 nan 0.000 0.486 142 E N 1.287 121.491 120.200 0.007 0.000 2.427 142 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 142 E C 1.245 177.807 176.600 -0.063 0.000 1.028 142 E CA 0.728 57.129 56.400 0.001 0.000 0.864 142 E CB -0.333 29.346 29.700 -0.035 0.000 0.813 142 E HN 0.714 nan 8.360 nan 0.000 0.514 143 N N 0.712 119.368 118.700 -0.074 0.000 2.398 143 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 143 N C 0.066 175.635 175.510 0.098 0.000 1.122 143 N CA 0.152 53.118 53.050 -0.140 0.000 0.866 143 N CB -0.040 38.385 38.487 -0.103 0.000 0.970 143 N HN 0.148 nan 8.380 nan 0.000 0.462 144 M N 0.847 120.562 119.600 0.192 0.000 2.249 144 M HA 0.315 4.795 4.480 -0.000 0.000 0.351 144 M C 0.013 176.484 176.300 0.283 0.000 1.180 144 M CA -0.433 54.990 55.300 0.204 0.000 1.127 144 M CB 1.693 34.360 32.600 0.111 0.000 1.546 144 M HN -0.079 nan 8.290 nan 0.000 0.461 145 L N 1.492 122.818 121.223 0.170 0.000 2.400 145 L HA 0.832 5.172 4.340 -0.000 0.000 0.264 145 L C -0.111 176.768 176.870 0.016 0.000 1.061 145 L CA -0.869 53.998 54.840 0.045 0.000 0.799 145 L CB 1.570 43.645 42.059 0.028 0.000 1.240 145 L HN 0.754 nan 8.230 nan 0.000 0.461 146 A N 1.973 124.777 122.820 -0.026 0.000 2.356 146 A HA 0.819 5.139 4.320 -0.000 0.000 0.310 146 A C -0.946 176.622 177.584 -0.027 0.000 1.075 146 A CA -0.390 51.634 52.037 -0.022 0.000 0.746 146 A CB 1.001 19.981 19.000 -0.033 0.000 1.221 146 A HN 0.558 nan 8.150 nan 0.000 0.443 147 I N 1.108 121.668 120.570 -0.016 0.000 2.740 147 I HA 0.768 4.938 4.170 -0.000 0.000 0.303 147 I C 0.236 176.344 176.117 -0.015 0.000 1.044 147 I CA -0.550 60.740 61.300 -0.015 0.000 1.064 147 I CB 2.397 40.392 38.000 -0.007 0.000 1.249 147 I HN 0.793 nan 8.210 nan 0.000 0.433 148 A N 3.038 125.849 122.820 -0.015 0.000 2.549 148 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 148 A C -0.370 177.209 177.584 -0.009 0.000 1.061 148 A CA -0.555 51.474 52.037 -0.013 0.000 0.690 148 A CB 1.159 20.149 19.000 -0.016 0.000 1.287 148 A HN 0.771 nan 8.150 nan 0.000 0.402 149 N N 0.325 119.021 118.700 -0.006 0.000 2.721 149 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 149 N C 1.054 176.562 175.510 -0.003 0.000 1.072 149 N CA 2.749 55.797 53.050 -0.003 0.000 0.710 149 N CB -1.208 37.279 38.487 0.000 0.000 0.993 149 N HN 2.347 nan 8.380 nan 0.000 0.547 150 G N -2.615 106.183 108.800 -0.003 0.000 2.179 150 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 150 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 150 G C 0.396 175.294 174.900 -0.004 0.000 0.977 150 G CA 0.833 45.932 45.100 -0.003 0.000 0.641 150 G HN 1.044 nan 8.290 nan 0.000 0.533 151 G N -1.199 107.597 108.800 -0.006 0.000 2.658 151 G HA2 0.712 4.672 3.960 -0.000 0.000 0.292 151 G HA3 0.712 4.672 3.960 -0.000 0.000 0.292 151 G C -0.713 174.178 174.900 -0.014 0.000 1.320 151 G CA -0.555 44.540 45.100 -0.008 0.000 0.933 151 G HN 0.912 nan 8.290 nan 0.000 0.476 152 L N 0.732 121.945 121.223 -0.017 0.000 2.462 152 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 152 L C 0.956 177.802 176.870 -0.040 0.000 1.166 152 L CA 0.055 54.878 54.840 -0.029 0.000 0.880 152 L CB 0.807 42.847 42.059 -0.032 0.000 1.142 152 L HN 0.568 nan 8.230 nan 0.000 0.473 153 I N 1.472 122.011 120.570 -0.051 0.000 4.327 153 I HA 0.737 4.907 4.170 -0.000 0.000 0.331 153 I C 0.550 176.615 176.117 -0.086 0.000 1.348 153 I CA 0.496 61.757 61.300 -0.064 0.000 1.152 153 I CB 0.067 38.036 38.000 -0.052 0.000 1.151 153 I HN 0.574 nan 8.210 nan 0.000 0.410 154 G N 0.382 109.123 108.800 -0.097 0.000 2.321 154 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 154 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 154 G C -1.617 173.177 174.900 -0.178 0.000 1.287 154 G CA -0.091 44.932 45.100 -0.128 0.000 0.846 154 G HN 0.446 nan 8.290 nan 0.000 0.508 155 S N -1.270 114.292 115.700 -0.229 0.000 2.548 155 S HA 0.708 5.178 4.470 -0.000 0.000 0.286 155 S C -0.484 174.034 174.600 -0.136 0.000 1.098 155 S CA -0.746 57.234 58.200 -0.367 0.000 0.930 155 S CB 1.829 64.487 63.200 -0.902 0.000 1.070 155 S HN 1.173 nan 8.310 nan 0.000 0.480 156 V N 3.316 123.251 119.914 0.035 0.000 2.529 156 V HA 0.191 4.311 4.120 -0.000 0.000 0.292 156 V C 1.451 177.642 176.094 0.161 0.000 1.028 156 V CA 0.753 63.123 62.300 0.116 0.000 1.074 156 V CB 0.643 32.562 31.823 0.161 0.000 0.958 156 V HN 1.165 nan 8.190 nan 0.000 0.481 157 S N 3.186 118.940 115.700 0.091 0.000 2.506 157 S HA 0.262 4.731 4.470 -0.000 0.000 0.219 157 S C 0.412 175.059 174.600 0.078 0.000 1.031 157 S CA -0.217 58.041 58.200 0.097 0.000 0.911 157 S CB 0.317 63.551 63.200 0.058 0.000 0.812 157 S HN 0.669 nan 8.310 nan 0.000 0.497 158 K N 0.764 121.199 120.400 0.059 0.000 2.543 158 K HA 0.548 4.868 4.320 -0.000 0.000 0.255 158 K C -2.144 174.478 176.600 0.037 0.000 0.934 158 K CA -0.597 55.717 56.287 0.045 0.000 0.810 158 K CB 2.387 34.908 32.500 0.035 0.000 1.315 158 K HN 0.032 nan 8.250 nan 0.000 0.433 159 V N 4.172 124.106 119.914 0.032 0.000 2.370 159 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 159 V C -0.158 175.947 176.094 0.018 0.000 1.023 159 V CA -0.691 61.624 62.300 0.025 0.000 0.857 159 V CB 1.302 33.139 31.823 0.024 0.000 0.985 159 V HN 0.753 nan 8.190 nan 0.000 0.443 160 E N 2.563 122.772 120.200 0.015 0.000 2.284 160 E HA 0.292 4.642 4.350 -0.000 0.000 0.255 160 E C 0.774 177.380 176.600 0.009 0.000 1.052 160 E CA -0.690 55.717 56.400 0.011 0.000 0.904 160 E CB 1.445 31.152 29.700 0.010 0.000 1.217 160 E HN 0.650 nan 8.360 nan 0.000 0.438 161 E N 0.579 120.784 120.200 0.007 0.000 2.110 161 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 161 E C 0.575 177.179 176.600 0.006 0.000 0.988 161 E CA 1.590 57.994 56.400 0.006 0.000 0.804 161 E CB 0.160 29.863 29.700 0.005 0.000 0.745 161 E HN 0.299 nan 8.360 nan 0.000 0.458 162 N N -0.699 118.005 118.700 0.005 0.000 2.170 162 N HA 0.115 4.855 4.740 -0.000 0.000 0.222 162 N C -0.964 174.549 175.510 0.004 0.000 1.218 162 N CA 0.561 53.613 53.050 0.004 0.000 0.889 162 N CB 1.214 39.703 38.487 0.003 0.000 1.083 162 N HN 0.128 nan 8.380 nan 0.000 0.520 163 S N -0.935 114.768 115.700 0.005 0.000 2.607 163 S HA 0.684 5.154 4.470 -0.000 0.000 0.273 163 S C -0.822 173.783 174.600 0.009 0.000 1.148 163 S CA -0.476 57.727 58.200 0.005 0.000 0.833 163 S CB 2.685 65.887 63.200 0.004 0.000 1.130 163 S HN -0.114 nan 8.310 nan 0.000 0.470 164 T N 1.452 116.011 114.554 0.008 0.000 2.971 164 T HA 0.523 4.873 4.350 -0.000 0.000 0.304 164 T C -0.793 173.913 174.700 0.010 0.000 1.038 164 T CA -0.494 61.614 62.100 0.014 0.000 1.007 164 T CB 0.832 69.710 68.868 0.017 0.000 1.055 164 T HN 0.649 nan 8.240 nan 0.000 0.451 165 I N 2.558 123.137 120.570 0.014 0.000 2.359 165 I HA 0.509 4.679 4.170 -0.000 0.000 0.294 165 I C -0.414 175.708 176.117 0.008 0.000 0.987 165 I CA -1.018 60.286 61.300 0.008 0.000 1.225 165 I CB 1.583 39.590 38.000 0.011 0.000 1.366 165 I HN 0.228 nan 8.210 nan 0.000 0.466 166 V N 6.197 126.106 119.914 -0.008 0.000 2.384 166 V HA 0.223 4.343 4.120 -0.000 0.000 0.287 166 V C 0.165 176.237 176.094 -0.037 0.000 1.020 166 V CA -0.749 61.538 62.300 -0.022 0.000 0.850 166 V CB 1.594 33.399 31.823 -0.030 0.000 0.987 166 V HN 0.717 nan 8.190 nan 0.000 0.436 167 N N 5.046 123.718 118.700 -0.047 0.000 2.422 167 N HA 0.363 5.103 4.740 -0.000 0.000 0.264 167 N C -0.582 174.878 175.510 -0.085 0.000 1.063 167 N CA -0.469 52.548 53.050 -0.055 0.000 0.959 167 N CB 0.852 39.312 38.487 -0.045 0.000 1.087 167 N HN 0.560 nan 8.380 nan 0.000 0.483 168 L N 3.438 124.609 121.223 -0.086 0.000 2.453 168 L HA 0.133 4.473 4.340 -0.000 0.000 0.261 168 L C 1.887 178.680 176.870 -0.127 0.000 1.179 168 L CA -0.480 54.294 54.840 -0.111 0.000 0.813 168 L CB 0.862 42.848 42.059 -0.122 0.000 1.110 168 L HN 0.507 nan 8.230 nan 0.000 0.466 169 L N 0.532 121.667 121.223 -0.148 0.000 2.465 169 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 169 L C 1.978 178.700 176.870 -0.245 0.000 1.145 169 L CA 0.800 55.553 54.840 -0.144 0.000 0.834 169 L CB -0.603 41.389 42.059 -0.112 0.000 0.944 169 L HN 0.854 nan 8.230 nan 0.000 0.451 170 T N -4.407 109.903 114.554 -0.406 0.000 3.169 170 T HA 0.076 4.425 4.350 -0.000 0.000 0.250 170 T C 0.842 175.368 174.700 -0.289 0.000 1.111 170 T CA -0.378 61.251 62.100 -0.785 0.000 1.010 170 T CB -0.416 67.994 68.868 -0.764 0.000 0.984 170 T HN 0.120 nan 8.240 nan 0.000 0.537 171 N N 2.284 120.921 118.700 -0.106 0.000 2.492 171 N HA 0.089 4.829 4.740 -0.000 0.000 0.262 171 N C 1.125 176.698 175.510 0.104 0.000 1.202 171 N CA 0.124 53.181 53.050 0.012 0.000 0.926 171 N CB 1.416 39.909 38.487 0.010 0.000 1.078 171 N HN 0.189 nan 8.380 nan 0.000 0.454 172 T N 1.272 115.902 114.554 0.127 0.000 2.635 172 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 172 T C 0.503 175.267 174.700 0.108 0.000 1.040 172 T CA 1.365 63.548 62.100 0.138 0.000 1.156 172 T CB 0.067 69.006 68.868 0.118 0.000 0.863 172 T HN 0.472 nan 8.240 nan 0.000 0.430 173 E N 1.667 121.920 120.200 0.087 0.000 2.183 173 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 173 E C -0.759 175.877 176.600 0.061 0.000 0.919 173 E CA -0.456 55.986 56.400 0.070 0.000 0.781 173 E CB 1.453 31.190 29.700 0.061 0.000 1.140 173 E HN 0.101 nan 8.360 nan 0.000 0.402 174 N N 1.135 119.867 118.700 0.054 0.000 2.504 174 N HA 0.275 5.015 4.740 -0.000 0.000 0.280 174 N C -0.670 174.867 175.510 0.045 0.000 1.052 174 N CA -0.179 52.895 53.050 0.041 0.000 0.887 174 N CB 1.714 40.219 38.487 0.030 0.000 1.323 174 N HN 0.457 nan 8.380 nan 0.000 0.509 175 A N 2.375 125.224 122.820 0.049 0.000 2.275 175 A HA 0.120 4.440 4.320 -0.000 0.000 0.212 175 A C 0.679 178.312 177.584 0.082 0.000 1.201 175 A CA 0.215 52.288 52.037 0.060 0.000 0.843 175 A CB 0.175 19.209 19.000 0.058 0.000 0.873 175 A HN 0.572 nan 8.150 nan 0.000 0.492 176 D N 0.564 121.014 120.400 0.083 0.000 2.349 176 D HA 0.028 4.668 4.640 -0.000 0.000 0.215 176 D C -0.019 176.407 176.300 0.210 0.000 1.016 176 D CA 0.312 54.408 54.000 0.160 0.000 0.870 176 D CB -0.101 40.736 40.800 0.063 0.000 0.917 176 D HN 0.414 nan 8.370 nan 0.000 0.524 177 K N 0.482 120.959 120.400 0.128 0.000 3.148 177 K HA -0.194 4.126 4.320 -0.000 0.000 0.267 177 K C -0.318 176.387 176.600 0.175 0.000 0.996 177 K CA 0.154 56.519 56.287 0.130 0.000 0.737 177 K CB -1.791 30.780 32.500 0.119 0.000 1.308 177 K HN 0.308 nan 8.250 nan 0.000 0.470 178 I N 1.381 122.024 120.570 0.121 0.000 2.505 178 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 178 I C 1.151 177.331 176.117 0.104 0.000 1.104 178 I CA 0.074 61.439 61.300 0.108 0.000 1.387 178 I CB 1.122 39.089 38.000 -0.056 0.000 1.404 178 I HN 0.177 nan 8.210 nan 0.000 0.528 179 S N 6.878 122.663 115.700 0.142 0.000 2.531 179 S HA 0.419 4.889 4.470 -0.000 0.000 0.279 179 S C -0.267 174.395 174.600 0.103 0.000 1.305 179 S CA -0.691 57.591 58.200 0.137 0.000 1.058 179 S CB 0.378 63.679 63.200 0.169 0.000 0.899 179 S HN 0.459 nan 8.310 nan 0.000 0.493 180 V N 2.402 122.362 119.914 0.077 0.000 3.102 180 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 180 V C -1.002 175.041 176.094 -0.085 0.000 1.135 180 V CA -1.189 61.115 62.300 0.005 0.000 1.022 180 V CB 1.765 33.586 31.823 -0.004 0.000 1.056 180 V HN 1.017 nan 8.190 nan 0.000 0.436 181 K N 1.587 121.871 120.400 -0.194 0.000 2.502 181 K HA 0.804 5.124 4.320 -0.000 0.000 0.257 181 K C -1.758 174.711 176.600 -0.218 0.000 0.938 181 K CA -0.875 55.177 56.287 -0.393 0.000 0.819 181 K CB 2.821 34.823 32.500 -0.831 0.000 1.333 181 K HN 0.703 nan 8.250 nan 0.000 0.434 182 I N 1.758 122.214 120.570 -0.189 0.000 2.406 182 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 182 I C -0.869 175.210 176.117 -0.064 0.000 0.999 182 I CA -0.920 60.327 61.300 -0.088 0.000 1.124 182 I CB 2.093 40.063 38.000 -0.049 0.000 1.289 182 I HN 0.600 nan 8.210 nan 0.000 0.441 183 Q N 4.998 124.780 119.800 -0.030 0.000 2.331 183 Q HA 0.273 4.613 4.340 -0.000 0.000 0.257 183 Q C -1.163 174.869 176.000 0.054 0.000 0.957 183 Q CA -0.219 55.582 55.803 -0.003 0.000 0.923 183 Q CB 0.628 29.352 28.738 -0.024 0.000 1.212 183 Q HN 0.512 nan 8.270 nan 0.000 0.443 184 H N 3.711 122.764 119.070 -0.028 0.000 2.786 184 H HA 0.528 5.084 4.556 -0.000 0.000 0.284 184 H C 0.760 176.082 175.328 -0.011 0.000 1.104 184 H CA 0.688 56.725 56.048 -0.018 0.000 1.339 184 H CB 0.261 30.013 29.762 -0.015 0.000 1.427 184 H HN 0.841 nan 8.280 nan 0.000 0.497 185 G N 2.863 111.493 108.800 -0.282 0.000 2.660 185 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.321 185 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.321 185 G C 1.317 176.178 174.900 -0.064 0.000 1.246 185 G CA 1.043 46.035 45.100 -0.180 0.000 1.000 185 G HN 1.093 nan 8.290 nan 0.000 0.550 186 S N 0.236 115.918 115.700 -0.030 0.000 2.575 186 S HA 0.434 4.904 4.470 -0.000 0.000 0.215 186 S C 0.915 175.531 174.600 0.027 0.000 0.966 186 S CA 1.245 59.445 58.200 0.000 0.000 0.911 186 S CB -0.155 63.047 63.200 0.003 0.000 0.780 186 S HN 1.909 nan 8.310 nan 0.000 0.514 187 T N -0.375 114.209 114.554 0.051 0.000 2.918 187 T HA 0.644 4.994 4.350 -0.000 0.000 0.286 187 T C -0.582 174.156 174.700 0.062 0.000 1.026 187 T CA -0.540 61.601 62.100 0.068 0.000 1.031 187 T CB 1.724 70.643 68.868 0.086 0.000 1.046 187 T HN 0.037 nan 8.240 nan 0.000 0.479 188 T N 2.752 117.341 114.554 0.057 0.000 2.807 188 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 188 T C -0.558 174.163 174.700 0.035 0.000 0.993 188 T CA -0.488 61.618 62.100 0.010 0.000 0.970 188 T CB 0.645 69.519 68.868 0.010 0.000 0.950 188 T HN 0.586 nan 8.240 nan 0.000 0.441 189 I N 2.989 123.535 120.570 -0.041 0.000 2.406 189 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 189 I C -0.800 175.269 176.117 -0.081 0.000 0.999 189 I CA -0.720 60.585 61.300 0.007 0.000 1.124 189 I CB 0.964 38.960 38.000 -0.007 0.000 1.289 189 I HN 0.545 nan 8.210 nan 0.000 0.441 190 Y N 3.731 124.035 120.300 0.006 0.000 2.352 190 Y HA 0.820 5.370 4.550 -0.000 0.000 0.326 190 Y C 0.872 176.776 175.900 0.007 0.000 1.166 190 Y CA -0.175 57.931 58.100 0.010 0.000 1.182 190 Y CB 1.858 40.324 38.460 0.011 0.000 1.216 190 Y HN 0.683 nan 8.280 nan 0.000 0.474 191 G N 1.082 109.966 108.800 0.140 0.000 2.634 191 G HA2 0.624 4.584 3.960 -0.000 0.000 0.309 191 G HA3 0.624 4.584 3.960 -0.000 0.000 0.309 191 G C -1.776 173.178 174.900 0.089 0.000 1.299 191 G CA -0.865 44.290 45.100 0.093 0.000 0.798 191 G HN 0.710 nan 8.290 nan 0.000 0.490 192 I N -2.119 118.491 120.570 0.066 0.000 2.828 192 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 192 I C -0.696 175.450 176.117 0.049 0.000 1.101 192 I CA -1.352 59.987 61.300 0.065 0.000 1.031 192 I CB 2.356 40.398 38.000 0.071 0.000 1.231 192 I HN 0.395 nan 8.210 nan 0.000 0.427 193 I N 4.649 125.245 120.570 0.043 0.000 2.533 193 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 193 I C 1.028 177.170 176.117 0.042 0.000 1.109 193 I CA 0.143 61.465 61.300 0.036 0.000 1.412 193 I CB 1.102 39.114 38.000 0.020 0.000 1.396 193 I HN 0.710 nan 8.210 nan 0.000 0.543 194 I N 2.304 122.901 120.570 0.046 0.000 4.288 194 I HA 0.614 4.784 4.170 -0.000 0.000 0.331 194 I C 0.723 176.874 176.117 0.057 0.000 1.322 194 I CA -0.080 61.249 61.300 0.049 0.000 1.149 194 I CB 0.562 38.590 38.000 0.046 0.000 1.112 194 I HN 0.648 nan 8.210 nan 0.000 0.403 195 G N 0.552 109.394 108.800 0.070 0.000 2.344 195 G HA2 0.273 4.233 3.960 -0.000 0.000 0.282 195 G HA3 0.273 4.233 3.960 -0.000 0.000 0.282 195 G C -2.411 172.585 174.900 0.159 0.000 1.281 195 G CA -0.505 44.655 45.100 0.100 0.000 0.877 195 G HN 0.125 nan 8.290 nan 0.000 0.494 196 Y N 0.539 120.844 120.300 0.009 0.000 2.442 196 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 196 Y C -1.673 174.232 175.900 0.008 0.000 1.100 196 Y CA -0.845 57.257 58.100 0.003 0.000 1.034 196 Y CB 2.457 40.915 38.460 -0.002 0.000 1.285 196 Y HN 0.577 nan 8.280 nan 0.000 0.440 197 D N 5.357 125.494 120.400 -0.440 0.000 2.428 197 D HA 0.216 4.856 4.640 -0.000 0.000 0.221 197 D C 0.180 176.243 176.300 -0.394 0.000 1.123 197 D CA -0.086 53.737 54.000 -0.295 0.000 0.869 197 D CB 1.286 41.940 40.800 -0.243 0.000 1.032 197 D HN 0.743 nan 8.370 nan 0.000 0.506 198 K N 2.032 122.394 120.400 -0.063 0.000 2.211 198 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 198 K C 0.982 177.590 176.600 0.012 0.000 1.050 198 K CA 0.905 57.246 56.287 0.090 0.000 0.945 198 K CB 0.478 33.079 32.500 0.168 0.000 0.732 198 K HN 0.276 nan 8.250 nan 0.000 0.451 199 E N 0.281 120.462 120.200 -0.032 0.000 2.230 199 E HA -0.009 4.340 4.350 -0.000 0.000 0.192 199 E C 0.960 177.528 176.600 -0.053 0.000 0.987 199 E CA 0.716 57.100 56.400 -0.026 0.000 0.841 199 E CB 0.053 29.742 29.700 -0.018 0.000 0.783 199 E HN 0.209 nan 8.360 nan 0.000 0.481 200 N N 0.958 119.596 118.700 -0.104 0.000 2.205 200 N HA -0.017 4.723 4.740 -0.000 0.000 0.201 200 N C -0.764 174.658 175.510 -0.148 0.000 1.128 200 N CA 0.183 53.167 53.050 -0.111 0.000 0.867 200 N CB 0.632 39.050 38.487 -0.115 0.000 0.996 200 N HN -0.058 nan 8.380 nan 0.000 0.503 201 D N 0.809 121.089 120.400 -0.199 0.000 2.697 201 D HA -0.129 4.511 4.640 -0.000 0.000 0.238 201 D C -0.370 175.774 176.300 -0.262 0.000 1.152 201 D CA 0.629 54.528 54.000 -0.169 0.000 0.666 201 D CB -1.341 39.471 40.800 0.019 0.000 1.037 201 D HN 0.194 nan 8.370 nan 0.000 0.423 202 V N -2.921 116.631 119.914 -0.603 0.000 2.888 202 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 202 V C -0.023 175.782 176.094 -0.481 0.000 1.114 202 V CA -1.409 60.671 62.300 -0.367 0.000 0.940 202 V CB 2.307 34.011 31.823 -0.198 0.000 1.021 202 V HN 0.049 nan 8.190 nan 0.000 0.426 203 L N 3.136 124.327 121.223 -0.054 0.000 2.397 203 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 203 L C 0.232 177.104 176.870 0.004 0.000 1.148 203 L CA 0.499 55.399 54.840 0.101 0.000 0.825 203 L CB 0.654 42.807 42.059 0.156 0.000 1.117 203 L HN 0.822 nan 8.230 nan 0.000 0.456 204 K N 5.858 126.273 120.400 0.026 0.000 2.244 204 K HA 0.602 4.922 4.320 -0.000 0.000 0.260 204 K C -1.184 175.433 176.600 0.029 0.000 0.951 204 K CA -0.334 55.960 56.287 0.011 0.000 0.826 204 K CB 1.632 34.139 32.500 0.012 0.000 1.108 204 K HN 0.488 nan 8.250 nan 0.000 0.433 205 I N 1.096 121.679 120.570 0.021 0.000 2.545 205 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 205 I C -0.194 175.941 176.117 0.029 0.000 1.040 205 I CA -0.360 60.956 61.300 0.025 0.000 1.068 205 I CB 2.164 40.174 38.000 0.016 0.000 1.251 205 I HN 0.586 nan 8.210 nan 0.000 0.424 206 S N 2.531 118.252 115.700 0.035 0.000 2.998 206 S HA 0.411 4.881 4.470 -0.000 0.000 0.321 206 S C -1.269 173.352 174.600 0.035 0.000 1.171 206 S CA -0.346 57.876 58.200 0.036 0.000 0.882 206 S CB 1.399 64.625 63.200 0.043 0.000 1.301 206 S HN 0.672 nan 8.310 nan 0.000 0.629 207 Q N 0.543 120.360 119.800 0.029 0.000 2.463 207 Q HA -0.153 4.187 4.340 -0.000 0.000 0.299 207 Q C -0.890 175.128 176.000 0.029 0.000 1.353 207 Q CA 0.371 56.189 55.803 0.025 0.000 0.828 207 Q CB -1.837 26.921 28.738 0.033 0.000 1.157 207 Q HN 0.494 nan 8.270 nan 0.000 0.436 208 L N 1.240 122.474 121.223 0.018 0.000 2.426 208 L HA 0.089 4.429 4.340 -0.000 0.000 0.271 208 L C 1.671 178.550 176.870 0.016 0.000 1.169 208 L CA -0.039 54.815 54.840 0.023 0.000 0.836 208 L CB 0.214 42.276 42.059 0.005 0.000 1.112 208 L HN 0.313 nan 8.230 nan 0.000 0.465 209 N N 0.489 119.218 118.700 0.047 0.000 2.322 209 N HA -0.025 4.715 4.740 -0.000 0.000 0.194 209 N C -0.105 175.415 175.510 0.016 0.000 1.126 209 N CA -0.022 53.049 53.050 0.035 0.000 0.845 209 N CB 0.666 39.193 38.487 0.067 0.000 0.976 209 N HN 0.530 nan 8.380 nan 0.000 0.475 210 S N -0.500 115.202 115.700 0.004 0.000 2.550 210 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 210 S C -0.834 173.747 174.600 -0.032 0.000 1.145 210 S CA -0.783 57.413 58.200 -0.008 0.000 0.852 210 S CB 0.796 64.005 63.200 0.016 0.000 1.119 210 S HN 0.165 nan 8.310 nan 0.000 0.465 211 N N 1.756 120.433 118.700 -0.038 0.000 2.251 211 N HA 0.100 4.840 4.740 -0.000 0.000 0.217 211 N C 0.176 175.656 175.510 -0.051 0.000 1.124 211 N CA -0.035 52.988 53.050 -0.045 0.000 0.843 211 N CB 0.748 39.209 38.487 -0.042 0.000 1.024 211 N HN 0.512 nan 8.380 nan 0.000 0.501 212 S N 1.236 116.904 115.700 -0.054 0.000 2.554 212 S HA -0.074 4.396 4.470 -0.000 0.000 0.290 212 S C 0.026 174.518 174.600 -0.180 0.000 1.309 212 S CA -0.226 57.921 58.200 -0.089 0.000 1.047 212 S CB 0.416 63.573 63.200 -0.072 0.000 0.828 212 S HN 0.136 nan 8.310 nan 0.000 0.509 213 D N 2.221 122.472 120.400 -0.249 0.000 2.506 213 D HA 0.226 4.865 4.640 -0.000 0.000 0.234 213 D C -0.078 175.780 176.300 -0.737 0.000 1.143 213 D CA 0.865 54.638 54.000 -0.378 0.000 0.871 213 D CB 0.169 40.797 40.800 -0.287 0.000 1.190 213 D HN 0.474 nan 8.370 nan 0.000 0.459 214 I N 1.104 121.420 120.570 -0.422 0.000 2.499 214 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 214 I C -0.323 175.741 176.117 -0.088 0.000 1.048 214 I CA -0.468 60.668 61.300 -0.274 0.000 1.062 214 I CB 1.815 39.736 38.000 -0.132 0.000 1.238 214 I HN 0.088 nan 8.210 nan 0.000 0.426 215 S N 3.393 119.133 115.700 0.067 0.000 2.566 215 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 215 S C -0.085 174.550 174.600 0.058 0.000 1.083 215 S CA -0.696 57.557 58.200 0.089 0.000 0.978 215 S CB 1.989 65.297 63.200 0.180 0.000 1.073 215 S HN 0.715 nan 8.310 nan 0.000 0.491 216 A N 0.745 123.584 122.820 0.030 0.000 2.565 216 A HA 0.471 4.791 4.320 -0.000 0.000 0.237 216 A C 1.509 179.105 177.584 0.020 0.000 1.053 216 A CA 0.706 52.752 52.037 0.016 0.000 0.755 216 A CB -1.138 17.865 19.000 0.006 0.000 0.980 216 A HN 1.939 nan 8.150 nan 0.000 0.506 217 G N 1.915 110.723 108.800 0.012 0.000 2.241 217 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 217 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 217 G C 0.006 174.912 174.900 0.011 0.000 0.998 217 G CA 0.290 45.395 45.100 0.008 0.000 0.621 217 G HN 0.860 nan 8.290 nan 0.000 0.519 218 D N 1.851 122.267 120.400 0.028 0.000 2.488 218 D HA 0.358 4.997 4.640 -0.000 0.000 0.238 218 D C 0.784 177.090 176.300 0.010 0.000 1.138 218 D CA 0.409 54.428 54.000 0.033 0.000 0.873 218 D CB 0.665 41.515 40.800 0.084 0.000 1.183 218 D HN 0.141 nan 8.370 nan 0.000 0.458 219 K N 1.137 121.536 120.400 -0.002 0.000 2.249 219 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 219 K C -0.498 176.089 176.600 -0.021 0.000 1.033 219 K CA -0.593 55.688 56.287 -0.011 0.000 0.946 219 K CB 1.350 33.840 32.500 -0.016 0.000 1.005 219 K HN 0.128 nan 8.250 nan 0.000 0.469 220 V N 2.539 122.440 119.914 -0.022 0.000 2.448 220 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 220 V C 0.235 176.310 176.094 -0.031 0.000 1.025 220 V CA -0.748 61.532 62.300 -0.032 0.000 0.859 220 V CB 1.566 33.377 31.823 -0.021 0.000 0.988 220 V HN 0.989 nan 8.190 nan 0.000 0.431 221 T N -0.220 114.306 114.554 -0.046 0.000 2.887 221 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 221 T C -0.008 174.673 174.700 -0.032 0.000 1.087 221 T CA -0.489 61.591 62.100 -0.033 0.000 1.009 221 T CB 1.759 70.608 68.868 -0.032 0.000 1.203 221 T HN 0.754 nan 8.240 nan 0.000 0.518 222 T N -1.170 113.379 114.554 -0.007 0.000 2.926 222 T HA 0.449 4.799 4.350 -0.000 0.000 0.307 222 T C 1.451 176.168 174.700 0.028 0.000 1.059 222 T CA -0.110 62.000 62.100 0.017 0.000 1.122 222 T CB 0.674 69.564 68.868 0.036 0.000 0.972 222 T HN 1.002 nan 8.240 nan 0.000 0.545 223 G N -0.122 108.722 108.800 0.072 0.000 2.662 223 G HA2 0.417 4.377 3.960 -0.000 0.000 0.212 223 G HA3 0.417 4.377 3.960 -0.000 0.000 0.212 223 G C 1.249 176.292 174.900 0.238 0.000 1.141 223 G CA 0.077 45.277 45.100 0.167 0.000 0.797 223 G HN 1.829 nan 8.290 nan 0.000 0.531 224 G N -0.503 108.393 108.800 0.160 0.000 2.162 224 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 224 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 224 G C 0.394 175.357 174.900 0.105 0.000 0.976 224 G CA 0.519 45.695 45.100 0.126 0.000 0.655 224 G HN 0.490 nan 8.290 nan 0.000 0.533 225 L N -0.213 121.082 121.223 0.119 0.000 2.431 225 L HA 0.666 5.006 4.340 -0.000 0.000 0.260 225 L C 1.659 178.570 176.870 0.068 0.000 1.098 225 L CA 0.030 54.908 54.840 0.064 0.000 0.800 225 L CB 0.748 42.833 42.059 0.042 0.000 1.210 225 L HN 1.050 nan 8.230 nan 0.000 0.465 226 G N 0.830 109.649 108.800 0.031 0.000 2.569 226 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.259 226 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.259 226 G C 0.475 175.361 174.900 -0.024 0.000 1.263 226 G CA 0.252 45.364 45.100 0.020 0.000 0.928 226 G HN 0.693 nan 8.290 nan 0.000 0.572 227 N N -0.460 118.190 118.700 -0.084 0.000 2.216 227 N HA 0.011 4.751 4.740 -0.000 0.000 0.183 227 N C 1.120 176.396 175.510 -0.390 0.000 1.017 227 N CA 1.194 54.070 53.050 -0.290 0.000 0.861 227 N CB -0.169 38.027 38.487 -0.486 0.000 0.986 227 N HN 0.339 nan 8.380 nan 0.000 0.428 228 F N 2.347 122.309 119.950 0.020 0.000 2.573 228 F HA 0.186 4.712 4.527 -0.001 0.000 0.349 228 F C 0.659 176.475 175.800 0.025 0.000 1.213 228 F CA -0.928 57.084 58.000 0.021 0.000 1.300 228 F CB -0.447 38.566 39.000 0.021 0.000 1.661 228 F HN -0.001 nan 8.300 nan 0.000 0.616 229 N N 0.749 119.502 118.700 0.089 0.000 2.802 229 N HA 0.087 4.827 4.740 -0.000 0.000 0.288 229 N C -0.928 174.626 175.510 0.072 0.000 1.268 229 N CA 0.092 53.182 53.050 0.067 0.000 1.035 229 N CB -0.051 38.447 38.487 0.017 0.000 1.353 229 N HN 0.125 nan 8.380 nan 0.000 0.522 230 V N -0.149 119.824 119.914 0.097 0.000 2.407 230 V HA 0.721 4.841 4.120 -0.000 0.000 0.291 230 V C 0.365 176.505 176.094 0.077 0.000 1.018 230 V CA -1.299 61.047 62.300 0.077 0.000 0.842 230 V CB 0.842 32.708 31.823 0.072 0.000 0.996 230 V HN 0.483 nan 8.190 nan 0.000 0.426 231 A N 2.843 125.704 122.820 0.068 0.000 2.271 231 A HA 0.705 5.025 4.320 -0.000 0.000 0.288 231 A C 0.617 178.226 177.584 0.042 0.000 1.094 231 A CA -0.004 52.073 52.037 0.066 0.000 0.828 231 A CB 0.224 19.273 19.000 0.082 0.000 1.091 231 A HN 0.989 nan 8.150 nan 0.000 0.493 232 D N -1.492 118.924 120.400 0.028 0.000 2.981 232 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 232 D C -0.177 176.128 176.300 0.009 0.000 1.049 232 D CA 1.161 55.169 54.000 0.013 0.000 1.003 232 D CB -1.821 38.990 40.800 0.017 0.000 1.085 232 D HN 0.552 nan 8.370 nan 0.000 0.432 233 I N 1.816 122.393 120.570 0.012 0.000 2.471 233 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 233 I C -1.901 174.215 176.117 -0.001 0.000 1.079 233 I CA -1.437 59.867 61.300 0.007 0.000 1.398 233 I CB 0.495 38.501 38.000 0.009 0.000 1.403 233 I HN -0.331 nan 8.210 nan 0.000 0.530 234 P HA -0.008 nan 4.420 nan 0.000 0.265 234 P C 0.289 177.585 177.300 -0.007 0.000 1.193 234 P CA 0.147 63.243 63.100 -0.006 0.000 0.765 234 P CB 0.895 32.592 31.700 -0.005 0.000 0.823 235 V N 1.856 121.765 119.914 -0.008 0.000 2.854 235 V HA 0.494 4.614 4.120 -0.000 0.000 0.236 235 V C 1.022 177.117 176.094 0.002 0.000 1.157 235 V CA 1.429 63.726 62.300 -0.005 0.000 1.187 235 V CB -0.226 31.593 31.823 -0.006 0.000 0.949 235 V HN 0.851 nan 8.190 nan 0.000 0.488 236 G N 0.460 109.261 108.800 0.001 0.000 2.360 236 G HA2 0.387 4.347 3.960 -0.000 0.000 0.276 236 G HA3 0.387 4.347 3.960 -0.000 0.000 0.276 236 G C -1.778 173.123 174.900 0.001 0.000 1.256 236 G CA -0.032 45.071 45.100 0.005 0.000 0.890 236 G HN 0.404 nan 8.290 nan 0.000 0.486 237 E N -0.806 119.396 120.200 0.003 0.000 2.317 237 E HA 0.646 4.996 4.350 -0.000 0.000 0.270 237 E C -0.834 175.766 176.600 0.000 0.000 0.885 237 E CA -0.974 55.427 56.400 0.001 0.000 0.760 237 E CB 2.553 32.253 29.700 0.000 0.000 1.227 237 E HN 0.379 nan 8.360 nan 0.000 0.434 238 V N 3.153 123.067 119.914 0.001 0.000 2.599 238 V HA -0.067 4.053 4.120 -0.000 0.000 0.300 238 V C 1.034 177.124 176.094 -0.006 0.000 1.034 238 V CA 0.123 62.422 62.300 -0.002 0.000 1.115 238 V CB 1.047 32.872 31.823 0.004 0.000 0.934 238 V HN 0.738 nan 8.190 nan 0.000 0.485 239 V N 3.911 123.817 119.914 -0.015 0.000 2.326 239 V HA 0.404 4.524 4.120 -0.000 0.000 0.238 239 V C 0.765 176.846 176.094 -0.023 0.000 1.038 239 V CA 1.629 63.917 62.300 -0.021 0.000 1.032 239 V CB 0.009 31.813 31.823 -0.032 0.000 0.675 239 V HN 1.034 nan 8.190 nan 0.000 0.467 240 A N -0.639 122.162 122.820 -0.031 0.000 2.564 240 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 240 A C -0.443 177.115 177.584 -0.043 0.000 1.102 240 A CA 0.216 52.231 52.037 -0.035 0.000 0.660 240 A CB 1.140 20.114 19.000 -0.042 0.000 1.283 240 A HN 0.320 nan 8.150 nan 0.000 0.430 241 T N -1.803 112.722 114.554 -0.047 0.000 2.918 241 T HA 0.809 5.159 4.350 -0.000 0.000 0.286 241 T C -0.179 174.474 174.700 -0.079 0.000 1.026 241 T CA -0.130 61.938 62.100 -0.054 0.000 1.031 241 T CB 1.795 70.637 68.868 -0.043 0.000 1.046 241 T HN 1.376 nan 8.240 nan 0.000 0.479 242 T N -0.272 114.216 114.554 -0.109 0.000 2.865 242 T HA 0.439 4.789 4.350 -0.000 0.000 0.294 242 T C -0.806 173.785 174.700 -0.182 0.000 1.119 242 T CA -0.405 61.570 62.100 -0.209 0.000 1.007 242 T CB 0.508 69.172 68.868 -0.341 0.000 1.225 242 T HN 0.902 nan 8.240 nan 0.000 0.515 243 H N 0.663 119.730 119.070 -0.005 0.000 2.741 243 H HA -0.118 4.438 4.556 -0.000 0.000 0.305 243 H C 1.402 176.730 175.328 0.001 0.000 1.169 243 H CA 0.847 56.896 56.048 0.001 0.000 1.144 243 H CB -2.020 27.744 29.762 0.004 0.000 1.397 243 H HN 0.429 nan 8.280 nan 0.000 0.409 244 S N -0.448 115.286 115.700 0.057 0.000 2.453 244 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 244 S C 2.091 176.712 174.600 0.035 0.000 1.005 244 S CA 1.388 59.604 58.200 0.027 0.000 0.949 244 S CB 0.099 63.296 63.200 -0.005 0.000 0.774 244 S HN 0.778 nan 8.310 nan 0.000 0.510 245 T N -0.984 113.602 114.554 0.052 0.000 3.069 245 T HA 0.185 4.535 4.350 -0.000 0.000 0.252 245 T C -0.185 174.560 174.700 0.076 0.000 1.053 245 T CA -0.449 61.683 62.100 0.053 0.000 0.964 245 T CB -0.151 68.744 68.868 0.045 0.000 1.005 245 T HN -0.052 nan 8.240 nan 0.000 0.532 246 D N 1.206 121.659 120.400 0.087 0.000 2.443 246 D HA 0.121 4.761 4.640 -0.000 0.000 0.239 246 D C 0.685 177.057 176.300 0.120 0.000 1.136 246 D CA -0.361 53.697 54.000 0.097 0.000 0.879 246 D CB 0.532 41.377 40.800 0.076 0.000 1.195 246 D HN 0.226 nan 8.370 nan 0.000 0.443 247 Y N 1.394 121.697 120.300 0.005 0.000 2.165 247 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 247 Y C 1.444 177.348 175.900 0.005 0.000 1.155 247 Y CA 1.624 59.726 58.100 0.004 0.000 1.164 247 Y CB 0.253 38.713 38.460 -0.000 0.000 0.978 247 Y HN 0.355 nan 8.280 nan 0.000 0.513 248 L N -2.044 119.180 121.223 0.001 0.000 2.902 248 L HA 0.116 4.456 4.340 -0.000 0.000 0.254 248 L C 1.236 178.091 176.870 -0.024 0.000 1.115 248 L CA 0.767 55.559 54.840 -0.079 0.000 0.947 248 L CB 0.419 42.472 42.059 -0.011 0.000 1.369 248 L HN 0.080 nan 8.230 nan 0.000 0.538 249 T N -2.406 112.153 114.554 0.009 0.000 3.214 249 T HA 0.167 4.517 4.350 -0.000 0.000 0.264 249 T C 0.665 175.406 174.700 0.069 0.000 1.012 249 T CA -0.415 61.693 62.100 0.013 0.000 0.901 249 T CB -0.033 68.812 68.868 -0.039 0.000 1.070 249 T HN 0.050 nan 8.240 nan 0.000 0.561 250 R N 1.711 122.250 120.500 0.064 0.000 2.583 250 R HA 0.132 4.472 4.340 -0.000 0.000 0.274 250 R C -0.020 176.324 176.300 0.073 0.000 0.998 250 R CA 0.289 56.437 56.100 0.081 0.000 1.081 250 R CB 0.357 30.674 30.300 0.029 0.000 0.940 250 R HN 0.555 nan 8.270 nan 0.000 0.413 251 E N 3.049 123.295 120.200 0.076 0.000 2.312 251 E HA 0.368 4.718 4.350 -0.000 0.000 0.267 251 E C -1.565 175.035 176.600 -0.000 0.000 0.894 251 E CA -0.968 55.461 56.400 0.049 0.000 0.773 251 E CB 1.954 31.706 29.700 0.086 0.000 1.241 251 E HN 0.356 nan 8.360 nan 0.000 0.432 252 V N 2.197 122.109 119.914 -0.004 0.000 2.555 252 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 252 V C -0.017 176.063 176.094 -0.024 0.000 1.038 252 V CA -0.771 61.517 62.300 -0.019 0.000 0.887 252 V CB 1.586 33.400 31.823 -0.015 0.000 0.991 252 V HN 0.848 nan 8.190 nan 0.000 0.434 253 T N 1.400 115.932 114.554 -0.037 0.000 2.859 253 T HA 0.819 5.169 4.350 -0.000 0.000 0.281 253 T C -0.706 173.975 174.700 -0.033 0.000 1.005 253 T CA -0.682 61.390 62.100 -0.045 0.000 1.025 253 T CB 1.671 70.497 68.868 -0.070 0.000 0.977 253 T HN 0.379 nan 8.240 nan 0.000 0.458 254 V N 2.604 122.504 119.914 -0.025 0.000 2.709 254 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 254 V C -0.128 175.970 176.094 0.007 0.000 1.062 254 V CA -1.125 61.172 62.300 -0.005 0.000 0.901 254 V CB 2.135 33.963 31.823 0.009 0.000 1.003 254 V HN 1.025 nan 8.190 nan 0.000 0.425 255 K N 4.572 124.977 120.400 0.009 0.000 2.285 255 K HA 0.520 4.840 4.320 -0.000 0.000 0.286 255 K C -0.607 176.016 176.600 0.038 0.000 1.072 255 K CA -0.500 55.801 56.287 0.024 0.000 0.913 255 K CB 0.585 33.090 32.500 0.009 0.000 1.067 255 K HN 0.603 nan 8.250 nan 0.000 0.479 256 L N 3.644 124.908 121.223 0.069 0.000 2.453 256 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 256 L C 1.471 178.358 176.870 0.028 0.000 1.182 256 L CA -0.064 54.807 54.840 0.053 0.000 0.858 256 L CB 1.096 43.196 42.059 0.068 0.000 1.120 256 L HN 0.829 nan 8.230 nan 0.000 0.474 257 S N 0.828 116.537 115.700 0.015 0.000 2.524 257 S HA 0.313 4.783 4.470 -0.000 0.000 0.216 257 S C 0.496 175.100 174.600 0.005 0.000 0.987 257 S CA 0.062 58.267 58.200 0.009 0.000 0.909 257 S CB 0.320 63.523 63.200 0.004 0.000 0.781 257 S HN 0.667 nan 8.310 nan 0.000 0.521 258 A N 1.413 124.234 122.820 0.002 0.000 2.469 258 A HA 0.784 5.104 4.320 -0.000 0.000 0.299 258 A C -1.180 176.399 177.584 -0.009 0.000 1.098 258 A CA -0.541 51.494 52.037 -0.002 0.000 0.737 258 A CB 1.476 20.472 19.000 -0.007 0.000 1.312 258 A HN 0.429 nan 8.150 nan 0.000 0.414 259 D N -1.795 118.603 120.400 -0.004 0.000 2.752 259 D HA 0.485 5.125 4.640 -0.000 0.000 0.313 259 D C 0.086 176.389 176.300 0.004 0.000 1.225 259 D CA 0.366 54.360 54.000 -0.011 0.000 0.976 259 D CB 0.608 41.403 40.800 -0.009 0.000 1.443 259 D HN 0.472 nan 8.370 nan 0.000 0.515 260 T N -4.077 110.480 114.554 0.004 0.000 3.214 260 T HA 0.192 4.542 4.350 -0.000 0.000 0.264 260 T C 0.062 174.779 174.700 0.029 0.000 1.012 260 T CA -0.281 61.820 62.100 0.001 0.000 0.901 260 T CB -0.947 67.905 68.868 -0.026 0.000 1.070 260 T HN 0.521 nan 8.240 nan 0.000 0.561 261 H N 2.987 122.034 119.070 -0.039 0.000 2.975 261 H HA 0.241 4.798 4.556 0.000 0.000 0.303 261 H C 0.526 175.838 175.328 -0.026 0.000 1.023 261 H CA 0.528 56.556 56.048 -0.032 0.000 1.473 261 H CB -0.100 29.645 29.762 -0.027 0.000 1.498 261 H HN 0.169 nan 8.280 nan 0.000 0.549 262 N N 2.634 121.078 118.700 -0.427 0.000 2.735 262 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 262 N C -1.210 174.219 175.510 -0.135 0.000 1.083 262 N CA 1.001 53.870 53.050 -0.302 0.000 0.703 262 N CB -1.461 36.822 38.487 -0.340 0.000 1.005 262 N HN 0.220 nan 8.380 nan 0.000 0.550 263 V N 0.262 120.120 119.914 -0.093 0.000 2.459 263 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 263 V C 0.672 176.734 176.094 -0.052 0.000 1.029 263 V CA -0.364 61.903 62.300 -0.055 0.000 0.874 263 V CB 2.203 34.005 31.823 -0.034 0.000 0.985 263 V HN -0.022 nan 8.190 nan 0.000 0.438 264 D N 2.379 122.753 120.400 -0.043 0.000 2.503 264 D HA 0.259 4.899 4.640 -0.000 0.000 0.218 264 D C -0.417 175.867 176.300 -0.028 0.000 1.183 264 D CA 0.480 54.457 54.000 -0.038 0.000 0.827 264 D CB 1.355 42.131 40.800 -0.040 0.000 1.034 264 D HN 0.301 nan 8.370 nan 0.000 0.510 265 V N 1.875 121.775 119.914 -0.024 0.000 2.638 265 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 265 V C -0.549 175.534 176.094 -0.017 0.000 1.052 265 V CA -0.751 61.538 62.300 -0.018 0.000 0.885 265 V CB 2.831 34.645 31.823 -0.015 0.000 0.999 265 V HN -0.111 nan 8.190 nan 0.000 0.424 266 I N 3.070 123.631 120.570 -0.015 0.000 2.569 266 I HA 0.496 4.666 4.170 -0.000 0.000 0.296 266 I C -0.028 176.084 176.117 -0.008 0.000 1.028 266 I CA -0.552 60.739 61.300 -0.014 0.000 1.082 266 I CB 2.092 40.082 38.000 -0.017 0.000 1.264 266 I HN 0.751 nan 8.210 nan 0.000 0.429 267 E N 6.036 126.233 120.200 -0.006 0.000 2.134 267 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 267 E C -1.290 175.312 176.600 0.004 0.000 0.959 267 E CA -0.574 55.826 56.400 -0.000 0.000 0.783 267 E CB 1.214 30.915 29.700 0.000 0.000 1.095 267 E HN 0.448 nan 8.360 nan 0.000 0.399 268 L N 4.115 125.344 121.223 0.010 0.000 2.350 268 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 268 L C -0.620 176.265 176.870 0.025 0.000 1.099 268 L CA -0.838 54.014 54.840 0.020 0.000 0.808 268 L CB 1.412 43.486 42.059 0.025 0.000 1.149 268 L HN 0.353 nan 8.230 nan 0.000 0.442 269 V N 1.567 121.503 119.914 0.037 0.000 2.623 269 V HA 0.766 4.886 4.120 -0.000 0.000 0.304 269 V C 0.132 176.260 176.094 0.056 0.000 1.054 269 V CA -0.496 61.827 62.300 0.038 0.000 0.882 269 V CB 1.791 33.633 31.823 0.032 0.000 1.002 269 V HN 0.911 nan 8.190 nan 0.000 0.424 270 G N 1.765 110.593 108.800 0.047 0.000 2.574 270 G HA2 0.433 4.393 3.960 -0.000 0.000 0.299 270 G HA3 0.433 4.393 3.960 -0.000 0.000 0.299 270 G C -1.140 173.781 174.900 0.035 0.000 1.298 270 G CA -0.726 44.403 45.100 0.049 0.000 0.952 270 G HN 0.510 nan 8.290 nan 0.000 0.477 271 N N -0.096 118.623 118.700 0.031 0.000 2.497 271 N HA 0.061 4.801 4.740 -0.000 0.000 0.268 271 N C 1.462 176.980 175.510 0.014 0.000 1.171 271 N CA 0.395 53.458 53.050 0.023 0.000 0.948 271 N CB 1.504 40.003 38.487 0.020 0.000 1.069 271 N HN 0.433 nan 8.380 nan 0.000 0.460 272 S N 1.986 117.693 115.700 0.012 0.000 2.575 272 S HA 0.137 4.606 4.470 -0.000 0.000 0.215 272 S C 0.440 175.043 174.600 0.005 0.000 0.966 272 S CA 0.006 58.211 58.200 0.008 0.000 0.911 272 S CB 0.217 63.422 63.200 0.009 0.000 0.780 272 S HN 0.446 nan 8.310 nan 0.000 0.514 273 K N 0.756 121.159 120.400 0.005 0.000 2.270 273 K HA 0.286 4.606 4.320 -0.000 0.000 0.276 273 K C 0.567 177.167 176.600 -0.001 0.000 1.023 273 K CA -0.432 55.857 56.287 0.003 0.000 0.955 273 K CB 1.028 33.531 32.500 0.004 0.000 0.975 273 K HN 0.032 nan 8.250 nan 0.000 0.471 274 L N 3.087 124.308 121.223 -0.003 0.000 2.027 274 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 274 L C 0.342 177.207 176.870 -0.008 0.000 1.074 274 L CA 1.657 56.493 54.840 -0.006 0.000 0.745 274 L CB 0.524 42.580 42.059 -0.005 0.000 0.898 274 L HN 0.367 nan 8.230 nan 0.000 0.433 275 V N 0.744 120.654 119.914 -0.007 0.000 2.454 275 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 275 V C -2.298 173.792 176.094 -0.006 0.000 0.993 275 V CA -1.442 60.853 62.300 -0.008 0.000 0.836 275 V CB 0.575 32.393 31.823 -0.009 0.000 1.055 275 V HN 0.127 nan 8.190 nan 0.000 0.452 276 P HA 0.323 nan 4.420 nan 0.000 0.265 276 P C -0.143 177.154 177.300 -0.005 0.000 1.193 276 P CA 0.189 63.288 63.100 -0.001 0.000 0.765 276 P CB 0.467 32.168 31.700 0.002 0.000 0.823 277 R N 0.000 120.498 120.500 -0.004 0.000 2.786 277 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 277 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 277 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 277 R HN 0.000 nan 8.270 nan 0.000 0.535