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 2dwk_1_A DATA FIRST_RESID 84 DATA SEQUENCE ANERXNLXNX AKLSIKGLIE SALNLGRTLD SDYAPLQQFF VVXEHCLKHG DATA SEQUENCE LKAXXXXXXX NKSFWGPLEL VEKLVPEAAE ITASVKDLPG LKTPVGRGRA DATA SEQUENCE WLRLALXQKK LSEYXKALIN KKELLSEFYE VNALXXEEEG AIIAGLLVGL DATA SEQUENCE NVIDANFCXK GEDLDSQV 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 84 A HA 0.000 nan 4.320 nan 0.000 0.244 84 A C 0.000 177.584 177.584 0.001 0.000 1.274 84 A CA 0.000 52.052 52.037 0.026 0.000 0.836 84 A CB 0.000 19.012 19.000 0.019 0.000 0.831 85 N N 0.441 119.144 118.700 0.006 0.000 2.336 85 N HA 0.019 4.759 4.740 0.000 0.000 0.177 85 N C 1.507 177.001 175.510 -0.028 0.000 1.018 85 N CA 1.333 54.377 53.050 -0.009 0.000 0.878 85 N CB -0.055 38.432 38.487 0.000 0.000 0.997 85 N HN 0.640 nan 8.380 nan 0.000 0.433 86 E N 0.582 120.773 120.200 -0.016 0.000 2.110 86 E HA -0.105 4.245 4.350 0.000 0.000 0.193 86 E C 0.405 176.890 176.600 -0.192 0.000 0.988 86 E CA 0.615 56.985 56.400 -0.050 0.000 0.804 86 E CB 0.272 30.009 29.700 0.061 0.000 0.745 86 E HN 0.258 nan 8.360 nan 0.000 0.458 95 K N 0.647 121.068 120.400 0.035 0.000 2.044 95 K HA -0.062 4.258 4.320 0.000 0.000 0.210 95 K C 1.754 178.370 176.600 0.027 0.000 1.049 95 K CA 1.854 58.158 56.287 0.028 0.000 0.927 95 K CB -0.366 32.142 32.500 0.013 0.000 0.713 95 K HN 0.532 nan 8.250 nan 0.000 0.443 96 L N 0.566 121.803 121.223 0.023 0.000 2.046 96 L HA -0.183 4.157 4.340 0.000 0.000 0.208 96 L C 2.427 179.315 176.870 0.029 0.000 1.077 96 L CA 1.081 55.933 54.840 0.019 0.000 0.747 96 L CB -0.360 41.707 42.059 0.013 0.000 0.896 96 L HN 0.125 nan 8.230 nan 0.000 0.432 97 S N 0.017 115.747 115.700 0.050 0.000 2.368 97 S HA -0.085 4.386 4.470 0.000 0.000 0.224 97 S C 1.963 176.619 174.600 0.094 0.000 1.029 97 S CA 1.067 59.314 58.200 0.077 0.000 0.988 97 S CB -0.192 63.073 63.200 0.108 0.000 0.838 97 S HN 0.267 nan 8.310 nan 0.000 0.462 98 I N 1.601 122.230 120.570 0.098 0.000 2.179 98 I HA -0.212 3.958 4.170 0.000 0.000 0.242 98 I C 2.544 178.648 176.117 -0.021 0.000 1.088 98 I CA 1.266 62.577 61.300 0.018 0.000 1.357 98 I CB -0.241 37.773 38.000 0.022 0.000 1.051 98 I HN 0.250 nan 8.210 nan 0.000 0.409 99 K N 1.130 121.530 120.400 -0.001 0.000 2.057 99 K HA -0.132 4.188 4.320 0.000 0.000 0.206 99 K C 2.113 178.711 176.600 -0.003 0.000 1.050 99 K CA 1.584 57.866 56.287 -0.007 0.000 0.935 99 K CB -0.349 32.150 32.500 -0.001 0.000 0.715 99 K HN 0.342 nan 8.250 nan 0.000 0.439 100 G N 1.660 110.464 108.800 0.005 0.000 2.402 100 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 100 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 100 G C 1.407 176.317 174.900 0.016 0.000 1.162 100 G CA 0.767 45.871 45.100 0.007 0.000 0.777 100 G HN 0.314 nan 8.290 nan 0.000 0.539 101 L N 0.846 122.077 121.223 0.013 0.000 2.017 101 L HA 0.053 4.393 4.340 0.000 0.000 0.208 101 L C 2.663 179.549 176.870 0.026 0.000 1.073 101 L CA 1.425 56.285 54.840 0.033 0.000 0.745 101 L CB -0.565 41.475 42.059 -0.032 0.000 0.894 101 L HN 0.270 nan 8.230 nan 0.000 0.432 102 I N -0.391 120.163 120.570 -0.027 0.000 2.127 102 I HA -0.308 3.862 4.170 0.000 0.000 0.241 102 I C 2.496 178.609 176.117 -0.007 0.000 1.075 102 I CA 1.725 63.004 61.300 -0.035 0.000 1.334 102 I CB -0.432 37.537 38.000 -0.051 0.000 1.040 102 I HN 0.358 nan 8.210 nan 0.000 0.405 103 E N 0.387 120.589 120.200 0.003 0.000 2.051 103 E HA -0.185 4.165 4.350 0.000 0.000 0.192 103 E C 2.353 178.973 176.600 0.033 0.000 0.991 103 E CA 1.686 58.092 56.400 0.010 0.000 0.799 103 E CB -0.078 29.627 29.700 0.009 0.000 0.748 103 E HN 0.387 nan 8.360 nan 0.000 0.449 104 S N 0.742 116.481 115.700 0.066 0.000 2.356 104 S HA -0.173 4.297 4.470 0.000 0.000 0.223 104 S C 2.156 176.849 174.600 0.154 0.000 1.032 104 S CA 1.017 59.294 58.200 0.129 0.000 1.005 104 S CB -0.246 63.056 63.200 0.170 0.000 0.867 104 S HN 0.392 nan 8.310 nan 0.000 0.449 105 A N 1.421 124.318 122.820 0.128 0.000 1.908 105 A HA -0.042 4.278 4.320 0.000 0.000 0.218 105 A C 2.121 179.673 177.584 -0.053 0.000 1.181 105 A CA 1.231 53.253 52.037 -0.025 0.000 0.627 105 A CB -0.755 18.210 19.000 -0.058 0.000 0.818 105 A HN 0.459 nan 8.150 nan 0.000 0.445 106 L N -0.536 120.673 121.223 -0.024 0.000 2.093 106 L HA -0.166 4.174 4.340 0.000 0.000 0.208 106 L C 2.237 179.095 176.870 -0.020 0.000 1.085 106 L CA 1.058 55.880 54.840 -0.030 0.000 0.755 106 L CB -0.588 41.456 42.059 -0.024 0.000 0.904 106 L HN 0.347 nan 8.230 nan 0.000 0.435 107 N N 0.086 118.787 118.700 0.001 0.000 2.188 107 N HA -0.157 4.583 4.740 0.000 0.000 0.184 107 N C 1.749 177.260 175.510 0.001 0.000 1.018 107 N CA 1.010 54.064 53.050 0.007 0.000 0.858 107 N CB -0.209 38.293 38.487 0.025 0.000 0.989 107 N HN 0.161 nan 8.380 nan 0.000 0.426 108 L N 0.113 121.334 121.223 -0.003 0.000 2.027 108 L HA 0.087 4.427 4.340 0.000 0.000 0.206 108 L C 1.403 178.239 176.870 -0.057 0.000 1.074 108 L CA 2.016 56.840 54.840 -0.027 0.000 0.745 108 L CB -0.794 41.221 42.059 -0.074 0.000 0.898 108 L HN 0.372 nan 8.230 nan 0.000 0.433 109 G N -0.803 107.951 108.800 -0.077 0.000 2.184 109 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 109 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 109 G C 0.503 175.350 174.900 -0.088 0.000 0.975 109 G CA 0.676 45.733 45.100 -0.073 0.000 0.642 109 G HN 0.708 nan 8.290 nan 0.000 0.536 110 R N -0.725 119.705 120.500 -0.116 0.000 2.902 110 R HA 0.752 5.093 4.340 0.000 0.000 0.258 110 R C -0.135 176.070 176.300 -0.158 0.000 1.071 110 R CA -0.261 55.771 56.100 -0.114 0.000 1.024 110 R CB 0.407 30.651 30.300 -0.093 0.000 1.184 110 R HN 0.013 nan 8.270 nan 0.000 0.492 111 T N 2.024 116.494 114.554 -0.139 0.000 2.934 111 T HA 0.130 4.480 4.350 0.000 0.000 0.306 111 T C 0.290 174.867 174.700 -0.205 0.000 1.042 111 T CA 0.022 62.023 62.100 -0.164 0.000 1.145 111 T CB 0.093 68.881 68.868 -0.134 0.000 0.982 111 T HN 0.241 nan 8.240 nan 0.000 0.544 112 L N 3.269 124.342 121.223 -0.251 0.000 2.375 112 L HA 0.640 4.980 4.340 0.000 0.000 0.268 112 L C 0.270 177.019 176.870 -0.202 0.000 1.058 112 L CA -0.936 53.745 54.840 -0.264 0.000 0.803 112 L CB 1.137 43.018 42.059 -0.297 0.000 1.212 112 L HN 0.774 nan 8.230 nan 0.000 0.451 113 D N -1.908 118.462 120.400 -0.049 0.000 2.867 113 D HA 0.171 4.811 4.640 0.000 0.000 0.308 113 D C 0.555 177.044 176.300 0.316 0.000 1.202 113 D CA -0.157 53.845 54.000 0.004 0.000 1.035 113 D CB 0.536 41.344 40.800 0.013 0.000 1.427 113 D HN 0.367 nan 8.370 nan 0.000 0.570 114 S N -1.220 114.736 115.700 0.426 0.000 2.465 114 S HA -0.163 4.307 4.470 0.000 0.000 0.241 114 S C 0.720 175.485 174.600 0.275 0.000 1.000 114 S CA 1.061 59.506 58.200 0.407 0.000 0.964 114 S CB -0.532 62.835 63.200 0.277 0.000 0.763 114 S HN 0.450 nan 8.310 nan 0.000 0.512 115 D N -0.140 120.396 120.400 0.227 0.000 2.347 115 D HA 0.054 4.694 4.640 0.000 0.000 0.213 115 D C -0.134 176.296 176.300 0.217 0.000 0.985 115 D CA 0.293 54.400 54.000 0.179 0.000 0.879 115 D CB -0.277 40.606 40.800 0.138 0.000 0.919 115 D HN 0.500 nan 8.370 nan 0.000 0.526 116 Y N 1.773 122.145 120.300 0.119 0.000 2.637 116 Y HA 0.246 4.796 4.550 -0.000 0.000 0.350 116 Y C 1.365 177.325 175.900 0.101 0.000 1.069 116 Y CA -1.009 57.148 58.100 0.095 0.000 1.397 116 Y CB 0.570 39.083 38.460 0.089 0.000 1.163 116 Y HN -0.106 nan 8.280 nan 0.000 0.527 117 A N 7.249 129.918 122.820 -0.252 0.000 1.908 117 A HA -0.132 4.188 4.320 0.000 0.000 0.218 117 A C -0.394 177.040 177.584 -0.250 0.000 1.181 117 A CA 1.568 53.486 52.037 -0.198 0.000 0.627 117 A CB -1.522 17.374 19.000 -0.173 0.000 0.818 117 A HN 0.679 nan 8.150 nan 0.000 0.445 118 P HA -0.115 nan 4.420 nan 0.000 0.218 118 P C 1.541 178.805 177.300 -0.059 0.000 1.149 118 P CA 0.746 63.680 63.100 -0.276 0.000 0.817 118 P CB 0.007 31.497 31.700 -0.351 0.000 0.785 119 L N -0.486 120.764 121.223 0.044 0.000 2.131 119 L HA -0.089 4.251 4.340 0.000 0.000 0.206 119 L C 2.152 179.101 176.870 0.131 0.000 1.087 119 L CA 1.818 56.754 54.840 0.160 0.000 0.767 119 L CB -1.252 41.041 42.059 0.391 0.000 0.917 119 L HN -0.095 nan 8.230 nan 0.000 0.441 120 Q N -0.875 119.035 119.800 0.182 0.000 2.124 120 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 120 Q C 2.193 178.246 176.000 0.090 0.000 0.977 120 Q CA 1.920 57.847 55.803 0.208 0.000 0.850 120 Q CB -0.239 28.576 28.738 0.127 0.000 0.901 120 Q HN 0.652 nan 8.270 nan 0.000 0.429 121 Q N 0.031 119.845 119.800 0.024 0.000 2.084 121 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 121 Q C 1.896 177.865 176.000 -0.051 0.000 0.978 121 Q CA 1.310 57.102 55.803 -0.017 0.000 0.844 121 Q CB -0.133 28.595 28.738 -0.017 0.000 0.898 121 Q HN 0.389 nan 8.270 nan 0.000 0.426 122 F N 0.355 120.216 119.950 -0.149 0.000 2.095 122 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 122 F C 1.514 177.193 175.800 -0.201 0.000 1.104 122 F CA 1.553 59.425 58.000 -0.214 0.000 1.232 122 F CB -0.555 38.246 39.000 -0.332 0.000 0.987 122 F HN 0.087 nan 8.300 nan 0.000 0.475 123 F N -0.480 119.296 119.950 -0.291 0.000 2.171 123 F HA -0.205 4.322 4.527 0.000 0.000 0.300 123 F C 2.325 177.882 175.800 -0.406 0.000 1.090 123 F CA 1.111 58.889 58.000 -0.370 0.000 1.293 123 F CB -0.695 38.241 39.000 -0.107 0.000 1.013 123 F HN -0.172 nan 8.300 nan 0.000 0.486 124 V N -0.510 119.299 119.914 -0.176 0.000 2.379 124 V HA -0.161 3.959 4.120 0.000 0.000 0.245 124 V C 1.408 177.191 176.094 -0.519 0.000 1.044 124 V CA 0.529 62.629 62.300 -0.334 0.000 1.036 124 V CB -0.436 31.230 31.823 -0.263 0.000 0.664 124 V HN -0.067 nan 8.190 nan 0.000 0.453 128 H N -0.011 118.933 119.070 -0.209 0.000 2.387 128 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 128 H C 1.980 177.276 175.328 -0.053 0.000 1.090 128 H CA 1.328 57.316 56.048 -0.099 0.000 1.332 128 H CB 0.174 29.894 29.762 -0.070 0.000 1.386 128 H HN 0.230 nan 8.280 nan 0.000 0.516 129 C N 0.377 119.700 119.300 0.037 0.000 2.446 129 C HA -0.104 4.356 4.460 0.000 0.000 0.277 129 C C 2.647 177.673 174.990 0.059 0.000 1.275 129 C CA 0.631 59.661 59.018 0.021 0.000 1.727 129 C CB -0.783 26.942 27.740 -0.025 0.000 2.010 129 C HN 0.489 nan 8.230 nan 0.000 0.486 130 L N 0.175 121.403 121.223 0.008 0.000 2.291 130 L HA -0.065 4.275 4.340 0.000 0.000 0.214 130 L C 2.366 179.403 176.870 0.277 0.000 1.120 130 L CA 1.237 56.147 54.840 0.116 0.000 0.799 130 L CB -0.426 41.645 42.059 0.020 0.000 0.925 130 L HN 0.373 nan 8.230 nan 0.000 0.446 131 K N -1.556 118.947 120.400 0.172 0.000 2.400 131 K HA -0.012 4.308 4.320 0.000 0.000 0.194 131 K C 0.752 177.502 176.600 0.251 0.000 1.033 131 K CA -0.106 56.318 56.287 0.228 0.000 1.021 131 K CB 0.062 32.659 32.500 0.162 0.000 0.808 131 K HN 0.217 nan 8.250 nan 0.000 0.505 132 H N 0.422 119.593 119.070 0.169 0.000 2.929 132 H HA -0.016 4.540 4.556 0.000 0.000 0.317 132 H C 0.807 176.264 175.328 0.214 0.000 1.031 132 H CA 1.489 57.617 56.048 0.132 0.000 1.466 132 H CB 0.604 30.402 29.762 0.060 0.000 1.482 132 H HN 0.518 nan 8.280 nan 0.000 0.561 133 G N 4.880 113.418 108.800 -0.437 0.000 2.168 133 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 133 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 133 G C 0.459 175.433 174.900 0.123 0.000 0.997 133 G CA 0.298 45.277 45.100 -0.202 0.000 0.708 133 G HN 0.623 nan 8.290 nan 0.000 0.520 134 L N 0.424 121.718 121.223 0.117 0.000 2.455 134 L HA 0.168 4.508 4.340 0.000 0.000 0.272 134 L C 1.178 178.040 176.870 -0.014 0.000 1.174 134 L CA 0.002 54.844 54.840 0.004 0.000 0.869 134 L CB 0.479 42.530 42.059 -0.013 0.000 1.130 134 L HN 0.114 nan 8.230 nan 0.000 0.474 135 K N 3.502 123.879 120.400 -0.037 0.000 2.416 135 K HA 0.228 4.548 4.320 0.000 0.000 0.283 135 K C 0.343 176.928 176.600 -0.025 0.000 1.037 135 K CA -0.406 55.865 56.287 -0.027 0.000 0.995 135 K CB 0.870 33.344 32.500 -0.043 0.000 0.938 135 K HN 0.697 nan 8.250 nan 0.000 0.475 145 K N 1.181 121.600 120.400 0.033 0.000 2.505 145 K HA 0.077 4.397 4.320 0.000 0.000 0.192 145 K C 0.812 177.400 176.600 -0.019 0.000 1.025 145 K CA 0.373 56.684 56.287 0.040 0.000 1.086 145 K CB -0.038 32.480 32.500 0.030 0.000 0.840 145 K HN 0.597 nan 8.250 nan 0.000 0.514 146 S N 1.075 116.771 115.700 -0.007 0.000 3.711 146 S HA -0.302 4.168 4.470 0.000 0.000 0.625 146 S C 0.949 175.540 174.600 -0.013 0.000 2.458 146 S CA 1.569 59.783 58.200 0.024 0.000 4.059 146 S CB -1.145 62.091 63.200 0.059 0.000 0.257 146 S HN 0.511 nan 8.310 nan 0.000 0.974 147 F N 0.434 120.386 119.950 0.004 0.000 2.771 147 F HA 0.285 4.813 4.527 0.001 0.000 0.299 147 F C 1.899 177.666 175.800 -0.055 0.000 1.177 147 F CA 0.752 58.733 58.000 -0.032 0.000 1.450 147 F CB -0.592 38.440 39.000 0.054 0.000 1.114 147 F HN 0.534 nan 8.300 nan 0.000 0.587 148 W N 2.292 123.159 121.300 -0.721 0.000 2.467 148 W HA 0.021 4.680 4.660 -0.001 0.000 0.275 148 W C 1.936 178.135 176.519 -0.534 0.000 1.239 148 W CA 0.985 57.947 57.345 -0.638 0.000 1.266 148 W CB -0.341 28.790 29.460 -0.548 0.000 1.112 148 W HN 0.216 nan 8.180 nan 0.000 0.576 149 G N 1.798 110.230 108.800 -0.613 0.000 2.514 149 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 149 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 149 G C -0.937 173.050 174.900 -1.522 0.000 1.198 149 G CA 1.366 45.876 45.100 -0.983 0.000 0.780 149 G HN 0.197 nan 8.290 nan 0.000 0.565 150 P HA -0.010 nan 4.420 nan 0.000 0.217 150 P C 2.047 178.952 177.300 -0.658 0.000 1.150 150 P CA 0.662 63.202 63.100 -0.933 0.000 0.832 150 P CB -0.123 31.366 31.700 -0.352 0.000 0.787 151 L N -0.491 120.316 121.223 -0.693 0.000 2.191 151 L HA -0.163 4.177 4.340 0.000 0.000 0.212 151 L C 2.266 178.490 176.870 -1.076 0.000 1.103 151 L CA 1.381 55.685 54.840 -0.894 0.000 0.769 151 L CB -0.861 40.639 42.059 -0.932 0.000 0.908 151 L HN 0.081 nan 8.230 nan 0.000 0.438 152 E N 0.350 119.836 120.200 -1.190 0.000 2.153 152 E HA -0.195 4.155 4.350 0.000 0.000 0.194 152 E C 2.295 178.570 176.600 -0.542 0.000 0.988 152 E CA 0.952 56.745 56.400 -1.012 0.000 0.811 152 E CB -0.095 28.996 29.700 -1.015 0.000 0.746 152 E HN 0.526 nan 8.360 nan 0.000 0.466 153 L N 0.576 121.533 121.223 -0.443 0.000 2.191 153 L HA -0.155 4.185 4.340 0.000 0.000 0.212 153 L C 2.404 179.175 176.870 -0.166 0.000 1.103 153 L CA 0.350 55.059 54.840 -0.217 0.000 0.769 153 L CB -0.464 41.526 42.059 -0.115 0.000 0.908 153 L HN 0.022 nan 8.230 nan 0.000 0.438 154 V N 1.179 120.957 119.914 -0.227 0.000 2.324 154 V HA -0.329 3.791 4.120 0.000 0.000 0.250 154 V C 2.544 178.597 176.094 -0.070 0.000 1.060 154 V CA 2.381 64.609 62.300 -0.120 0.000 1.042 154 V CB -0.771 30.972 31.823 -0.133 0.000 0.650 154 V HN 0.708 nan 8.190 nan 0.000 0.450 155 E N 0.513 120.666 120.200 -0.079 0.000 2.333 155 E HA -0.242 4.108 4.350 0.000 0.000 0.198 155 E C 1.921 178.515 176.600 -0.009 0.000 1.007 155 E CA 1.217 57.601 56.400 -0.027 0.000 0.845 155 E CB -0.307 29.391 29.700 -0.003 0.000 0.766 155 E HN 0.600 nan 8.360 nan 0.000 0.507 156 K N 0.423 120.809 120.400 -0.023 0.000 2.305 156 K HA 0.074 4.394 4.320 0.000 0.000 0.199 156 K C 1.928 178.537 176.600 0.015 0.000 1.047 156 K CA 0.698 56.982 56.287 -0.006 0.000 0.976 156 K CB 0.158 32.648 32.500 -0.016 0.000 0.765 156 K HN 0.201 nan 8.250 nan 0.000 0.474 157 L N 0.092 121.329 121.223 0.023 0.000 2.357 157 L HA 0.093 4.433 4.340 0.000 0.000 0.211 157 L C 0.305 177.221 176.870 0.076 0.000 1.075 157 L CA 0.184 55.053 54.840 0.049 0.000 0.830 157 L CB 0.593 42.687 42.059 0.058 0.000 0.996 157 L HN -0.173 nan 8.230 nan 0.000 0.467 158 V N 0.107 120.074 119.914 0.087 0.000 2.385 158 V HA 0.219 4.339 4.120 0.000 0.000 0.277 158 V C -1.770 174.387 176.094 0.105 0.000 1.012 158 V CA -0.921 61.460 62.300 0.135 0.000 0.832 158 V CB 1.357 33.339 31.823 0.266 0.000 1.028 158 V HN -0.094 nan 8.190 nan 0.000 0.436 159 P HA -0.253 nan 4.420 nan 0.000 0.218 159 P C 1.595 178.946 177.300 0.085 0.000 1.154 159 P CA 1.542 64.683 63.100 0.069 0.000 0.872 159 P CB 0.380 32.117 31.700 0.060 0.000 0.790 160 E N -0.205 120.070 120.200 0.124 0.000 2.333 160 E HA -0.214 4.136 4.350 0.000 0.000 0.200 160 E C 1.449 178.143 176.600 0.158 0.000 1.010 160 E CA 1.046 57.534 56.400 0.147 0.000 0.841 160 E CB -0.492 29.319 29.700 0.184 0.000 0.757 160 E HN 0.154 nan 8.360 nan 0.000 0.508 161 A N 0.150 123.027 122.820 0.094 0.000 2.238 161 A HA 0.317 4.637 4.320 0.000 0.000 0.208 161 A C 2.066 179.677 177.584 0.045 0.000 1.177 161 A CA 0.779 52.780 52.037 -0.060 0.000 0.804 161 A CB -0.250 18.495 19.000 -0.425 0.000 0.823 161 A HN 0.401 nan 8.150 nan 0.000 0.482 162 A N 1.415 124.273 122.820 0.063 0.000 1.858 162 A HA -0.201 4.119 4.320 0.000 0.000 0.216 162 A C 1.986 179.619 177.584 0.082 0.000 1.190 162 A CA 1.667 53.747 52.037 0.071 0.000 0.617 162 A CB -0.621 18.412 19.000 0.056 0.000 0.827 162 A HN 0.764 nan 8.150 nan 0.000 0.443 163 E N 0.777 121.018 120.200 0.068 0.000 2.049 163 E HA -0.247 4.103 4.350 0.000 0.000 0.198 163 E C 1.966 178.604 176.600 0.063 0.000 1.007 163 E CA 1.881 58.316 56.400 0.060 0.000 0.809 163 E CB -0.858 28.871 29.700 0.048 0.000 0.749 163 E HN 0.786 nan 8.360 nan 0.000 0.450 164 I N -0.381 120.218 120.570 0.048 0.000 2.493 164 I HA -0.105 4.065 4.170 0.000 0.000 0.254 164 I C 1.955 178.159 176.117 0.145 0.000 1.160 164 I CA 1.463 62.774 61.300 0.018 0.000 1.445 164 I CB -0.508 37.403 38.000 -0.149 0.000 1.086 164 I HN -0.034 nan 8.210 nan 0.000 0.433 165 T N 1.497 116.206 114.554 0.258 0.000 2.821 165 T HA 0.005 4.355 4.350 0.000 0.000 0.267 165 T C 2.157 177.022 174.700 0.275 0.000 1.046 165 T CA 1.591 63.945 62.100 0.423 0.000 1.139 165 T CB -0.247 68.818 68.868 0.329 0.000 0.871 165 T HN 0.591 nan 8.240 nan 0.000 0.454 166 A N 1.342 124.261 122.820 0.165 0.000 1.873 166 A HA -0.047 4.273 4.320 0.000 0.000 0.215 166 A C 2.606 180.243 177.584 0.088 0.000 1.186 166 A CA 1.765 53.870 52.037 0.112 0.000 0.616 166 A CB -0.916 18.131 19.000 0.078 0.000 0.823 166 A HN 0.417 nan 8.150 nan 0.000 0.442 167 S N -0.212 115.533 115.700 0.076 0.000 2.372 167 S HA -0.221 4.249 4.470 0.000 0.000 0.227 167 S C 2.042 176.660 174.600 0.030 0.000 1.044 167 S CA 1.964 60.191 58.200 0.044 0.000 1.050 167 S CB -0.949 62.271 63.200 0.033 0.000 0.901 167 S HN 1.001 nan 8.310 nan 0.000 0.447 168 V N 0.385 120.329 119.914 0.051 0.000 2.626 168 V HA 0.003 4.123 4.120 0.000 0.000 0.252 168 V C 1.568 177.625 176.094 -0.061 0.000 1.067 168 V CA 1.403 63.688 62.300 -0.024 0.000 1.081 168 V CB -0.626 31.172 31.823 -0.041 0.000 0.686 168 V HN 0.341 nan 8.190 nan 0.000 0.468 169 K N 0.338 120.749 120.400 0.018 0.000 2.486 169 K HA 0.024 4.344 4.320 0.000 0.000 0.194 169 K C 0.483 177.082 176.600 -0.001 0.000 1.033 169 K CA 1.013 57.310 56.287 0.016 0.000 1.004 169 K CB -0.004 32.548 32.500 0.087 0.000 0.798 169 K HN 0.535 nan 8.250 nan 0.000 0.495 170 D N 0.344 120.743 120.400 -0.003 0.000 2.513 170 D HA 0.048 4.688 4.640 0.000 0.000 0.222 170 D C -0.284 176.005 176.300 -0.018 0.000 1.210 170 D CA -0.290 53.707 54.000 -0.005 0.000 0.825 170 D CB 0.224 41.029 40.800 0.009 0.000 1.037 170 D HN -0.027 nan 8.370 nan 0.000 0.506 171 L N 2.202 123.404 121.223 -0.036 0.000 2.410 171 L HA 0.275 4.615 4.340 0.000 0.000 0.273 171 L C -2.224 174.621 176.870 -0.042 0.000 1.152 171 L CA -1.288 53.527 54.840 -0.042 0.000 0.855 171 L CB 0.359 42.378 42.059 -0.066 0.000 1.129 171 L HN -0.255 nan 8.230 nan 0.000 0.463 172 P HA 0.164 nan 4.420 nan 0.000 0.256 172 P C 0.502 177.781 177.300 -0.035 0.000 1.189 172 P CA 0.936 64.020 63.100 -0.027 0.000 0.808 172 P CB 0.171 31.860 31.700 -0.018 0.000 0.793 173 G N 2.493 111.271 108.800 -0.037 0.000 2.136 173 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 173 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 173 G C -0.160 174.705 174.900 -0.058 0.000 0.989 173 G CA -0.577 44.498 45.100 -0.041 0.000 0.682 173 G HN 0.529 nan 8.290 nan 0.000 0.522 174 L N 0.684 121.862 121.223 -0.074 0.000 2.342 174 L HA 0.572 4.912 4.340 0.000 0.000 0.285 174 L C 1.141 177.945 176.870 -0.110 0.000 1.095 174 L CA -0.171 54.605 54.840 -0.107 0.000 0.843 174 L CB 0.673 42.651 42.059 -0.136 0.000 1.201 174 L HN 0.051 nan 8.230 nan 0.000 0.445 175 K N 1.665 122.004 120.400 -0.101 0.000 2.360 175 K HA 0.228 4.548 4.320 0.000 0.000 0.196 175 K C 0.439 176.978 176.600 -0.101 0.000 1.049 175 K CA 0.345 56.579 56.287 -0.087 0.000 1.049 175 K CB 0.382 32.847 32.500 -0.059 0.000 0.881 175 K HN 0.678 nan 8.250 nan 0.000 0.542 176 T N -2.001 112.473 114.554 -0.132 0.000 2.932 176 T HA 0.394 4.744 4.350 0.000 0.000 0.289 176 T C -2.374 172.188 174.700 -0.231 0.000 1.039 176 T CA -2.026 59.992 62.100 -0.135 0.000 1.024 176 T CB 2.582 71.392 68.868 -0.097 0.000 1.090 176 T HN -0.336 nan 8.240 nan 0.000 0.496 177 P HA -0.043 nan 4.420 nan 0.000 0.216 177 P C 1.774 178.824 177.300 -0.416 0.000 1.153 177 P CA 0.470 63.383 63.100 -0.311 0.000 0.848 177 P CB -0.073 31.593 31.700 -0.057 0.000 0.787 178 V N -0.050 119.707 119.914 -0.263 0.000 2.392 178 V HA -0.200 3.920 4.120 0.000 0.000 0.249 178 V C 2.533 178.506 176.094 -0.203 0.000 1.059 178 V CA 2.526 64.690 62.300 -0.227 0.000 1.051 178 V CB -1.838 29.986 31.823 0.000 0.000 0.658 178 V HN 0.197 nan 8.190 nan 0.000 0.455 179 G N -0.355 108.321 108.800 -0.206 0.000 2.402 179 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 179 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 179 G C 1.743 176.460 174.900 -0.305 0.000 1.162 179 G CA 0.562 45.544 45.100 -0.196 0.000 0.777 179 G HN 0.440 nan 8.290 nan 0.000 0.539 180 R N 0.091 120.275 120.500 -0.525 0.000 2.092 180 R HA -0.008 4.332 4.340 0.000 0.000 0.231 180 R C 2.881 178.758 176.300 -0.704 0.000 1.119 180 R CA 0.918 56.530 56.100 -0.814 0.000 0.970 180 R CB -0.470 28.912 30.300 -1.530 0.000 0.864 180 R HN 0.358 nan 8.270 nan 0.000 0.440 181 G N 0.936 109.383 108.800 -0.588 0.000 2.402 181 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 181 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 181 G C 1.413 176.450 174.900 0.228 0.000 1.162 181 G CA 0.330 45.291 45.100 -0.232 0.000 0.777 181 G HN 0.229 nan 8.290 nan 0.000 0.539 182 R N 0.421 121.000 120.500 0.131 0.000 2.075 182 R HA 0.068 4.408 4.340 0.000 0.000 0.232 182 R C 2.997 179.238 176.300 -0.098 0.000 1.126 182 R CA 1.137 57.280 56.100 0.072 0.000 0.963 182 R CB -0.315 29.976 30.300 -0.016 0.000 0.858 182 R HN 0.345 nan 8.270 nan 0.000 0.435 183 A N 0.035 122.784 122.820 -0.117 0.000 1.930 183 A HA -0.183 4.137 4.320 0.000 0.000 0.217 183 A C 1.859 179.429 177.584 -0.023 0.000 1.175 183 A CA 0.903 52.853 52.037 -0.145 0.000 0.627 183 A CB -0.726 18.187 19.000 -0.145 0.000 0.815 183 A HN 0.575 nan 8.150 nan 0.000 0.443 184 W N 0.618 121.869 121.300 -0.081 0.000 2.358 184 W HA -0.135 4.525 4.660 -0.000 0.000 0.303 184 W C 1.775 178.377 176.519 0.138 0.000 1.208 184 W CA 1.817 59.204 57.345 0.069 0.000 1.274 184 W CB -0.190 29.396 29.460 0.210 0.000 1.138 184 W HN 0.251 nan 8.180 nan 0.000 0.515 185 L N 0.275 121.786 121.223 0.479 0.000 2.042 185 L HA -0.237 4.103 4.340 0.000 0.000 0.210 185 L C 2.617 179.622 176.870 0.225 0.000 1.076 185 L CA 1.678 56.776 54.840 0.431 0.000 0.749 185 L CB -0.838 41.493 42.059 0.454 0.000 0.893 185 L HN -0.038 nan 8.230 nan 0.000 0.432 186 R N -0.168 120.227 120.500 -0.176 0.000 2.081 186 R HA -0.125 4.215 4.340 0.000 0.000 0.235 186 R C 2.290 178.681 176.300 0.153 0.000 1.131 186 R CA 1.166 57.088 56.100 -0.297 0.000 0.960 186 R CB -0.350 29.324 30.300 -1.043 0.000 0.856 186 R HN 0.299 nan 8.270 nan 0.000 0.436 187 L N -0.021 121.210 121.223 0.015 0.000 2.093 187 L HA -0.115 4.225 4.340 0.000 0.000 0.208 187 L C 2.637 179.494 176.870 -0.022 0.000 1.085 187 L CA 1.077 55.930 54.840 0.022 0.000 0.755 187 L CB -0.553 41.456 42.059 -0.085 0.000 0.904 187 L HN 0.267 nan 8.230 nan 0.000 0.435 188 A N -0.164 122.573 122.820 -0.139 0.000 1.902 188 A HA -0.108 4.212 4.320 0.000 0.000 0.217 188 A C 1.438 179.049 177.584 0.045 0.000 1.181 188 A CA 0.728 52.700 52.037 -0.109 0.000 0.623 188 A CB -0.516 18.334 19.000 -0.249 0.000 0.818 188 A HN 0.204 nan 8.150 nan 0.000 0.443 192 K N 0.825 121.189 120.400 -0.060 0.000 3.162 192 K HA -0.177 4.143 4.320 0.000 0.000 0.268 192 K C -0.014 176.497 176.600 -0.148 0.000 1.062 192 K CA 0.626 56.861 56.287 -0.086 0.000 0.769 192 K CB -0.572 31.883 32.500 -0.075 0.000 1.274 192 K HN 0.006 nan 8.250 nan 0.000 0.478 193 K N -0.208 120.056 120.400 -0.227 0.000 2.517 193 K HA 0.134 4.454 4.320 0.000 0.000 0.210 193 K C 1.182 177.427 176.600 -0.593 0.000 1.166 193 K CA -0.261 55.728 56.287 -0.497 0.000 1.030 193 K CB 0.390 32.429 32.500 -0.769 0.000 0.974 193 K HN 0.076 nan 8.250 nan 0.000 0.585 194 L N 2.228 123.327 121.223 -0.206 0.000 2.042 194 L HA -0.190 4.150 4.340 0.000 0.000 0.210 194 L C 2.185 179.096 176.870 0.067 0.000 1.076 194 L CA 2.249 57.114 54.840 0.042 0.000 0.749 194 L CB -0.884 41.281 42.059 0.177 0.000 0.893 194 L HN 0.226 nan 8.230 nan 0.000 0.432 195 S N -1.473 114.224 115.700 -0.005 0.000 2.368 195 S HA -0.281 4.189 4.470 0.000 0.000 0.225 195 S C 1.969 176.584 174.600 0.025 0.000 1.030 195 S CA 1.329 59.544 58.200 0.025 0.000 0.999 195 S CB -0.785 62.410 63.200 -0.009 0.000 0.844 195 S HN 0.621 nan 8.310 nan 0.000 0.459 196 E N 0.014 120.174 120.200 -0.066 0.000 2.085 196 E HA -0.124 4.226 4.350 0.000 0.000 0.194 196 E C 0.028 176.707 176.600 0.131 0.000 0.994 196 E CA 0.769 57.148 56.400 -0.034 0.000 0.801 196 E CB -0.100 29.508 29.700 -0.153 0.000 0.743 196 E HN 0.632 nan 8.360 nan 0.000 0.453 200 A N 1.956 124.858 122.820 0.137 0.000 1.933 200 A HA -0.022 4.298 4.320 0.000 0.000 0.218 200 A C 1.924 179.571 177.584 0.104 0.000 1.175 200 A CA 1.212 53.324 52.037 0.126 0.000 0.628 200 A CB -0.448 18.652 19.000 0.167 0.000 0.814 200 A HN 0.277 nan 8.150 nan 0.000 0.444 201 L N -0.139 121.152 121.223 0.114 0.000 2.023 201 L HA -0.134 4.206 4.340 0.000 0.000 0.205 201 L C 2.607 179.522 176.870 0.075 0.000 1.073 201 L CA 1.654 56.547 54.840 0.089 0.000 0.745 201 L CB -0.602 41.512 42.059 0.091 0.000 0.900 201 L HN 0.652 nan 8.230 nan 0.000 0.435 202 I N -2.689 117.920 120.570 0.064 0.000 2.530 202 I HA -0.217 3.953 4.170 0.000 0.000 0.257 202 I C 1.314 177.456 176.117 0.041 0.000 1.179 202 I CA 1.403 62.727 61.300 0.039 0.000 1.440 202 I CB -0.513 37.503 38.000 0.027 0.000 1.087 202 I HN 0.263 nan 8.210 nan 0.000 0.440 203 N N 1.794 120.524 118.700 0.050 0.000 2.362 203 N HA 0.066 4.806 4.740 0.000 0.000 0.204 203 N C -0.137 175.401 175.510 0.046 0.000 1.166 203 N CA 0.389 53.466 53.050 0.044 0.000 0.831 203 N CB 0.299 38.814 38.487 0.046 0.000 1.008 203 N HN 0.405 nan 8.380 nan 0.000 0.472 204 K N 0.348 120.780 120.400 0.053 0.000 3.253 204 K HA 0.215 4.535 4.320 0.000 0.000 0.174 204 K C 0.607 177.246 176.600 0.065 0.000 1.071 204 K CA -0.157 56.162 56.287 0.054 0.000 0.836 204 K CB 0.682 33.216 32.500 0.058 0.000 0.922 204 K HN -0.004 nan 8.250 nan 0.000 0.565 205 K N 0.480 120.913 120.400 0.055 0.000 2.280 205 K HA -0.163 4.157 4.320 0.000 0.000 0.202 205 K C 1.573 178.211 176.600 0.063 0.000 1.047 205 K CA 1.132 57.456 56.287 0.063 0.000 0.942 205 K CB 0.360 32.887 32.500 0.044 0.000 0.739 205 K HN 0.341 nan 8.250 nan 0.000 0.457 206 E N 1.044 121.271 120.200 0.046 0.000 2.072 206 E HA -0.134 4.216 4.350 0.000 0.000 0.191 206 E C 1.893 178.513 176.600 0.033 0.000 0.985 206 E CA 0.659 57.078 56.400 0.031 0.000 0.801 206 E CB 0.126 29.838 29.700 0.020 0.000 0.750 206 E HN 0.233 nan 8.360 nan 0.000 0.452 207 L N 0.278 121.532 121.223 0.053 0.000 2.072 207 L HA -0.151 4.189 4.340 0.000 0.000 0.205 207 L C 2.441 179.389 176.870 0.131 0.000 1.079 207 L CA 0.247 55.127 54.840 0.067 0.000 0.752 207 L CB -0.226 41.880 42.059 0.078 0.000 0.906 207 L HN 0.236 nan 8.230 nan 0.000 0.436 208 L N 0.072 121.403 121.223 0.179 0.000 2.131 208 L HA -0.188 4.152 4.340 0.000 0.000 0.210 208 L C 2.866 179.907 176.870 0.285 0.000 1.092 208 L CA 1.957 56.986 54.840 0.315 0.000 0.759 208 L CB -0.773 41.451 42.059 0.274 0.000 0.903 208 L HN 0.350 nan 8.230 nan 0.000 0.435 209 S N -1.296 114.489 115.700 0.140 0.000 2.420 209 S HA -0.297 4.173 4.470 0.000 0.000 0.237 209 S C 1.850 176.430 174.600 -0.033 0.000 1.023 209 S CA 1.298 59.543 58.200 0.076 0.000 0.991 209 S CB -0.689 62.530 63.200 0.031 0.000 0.792 209 S HN 0.654 nan 8.310 nan 0.000 0.488 210 E N 0.502 120.609 120.200 -0.155 0.000 2.153 210 E HA -0.159 4.191 4.350 0.000 0.000 0.194 210 E C 1.096 177.343 176.600 -0.589 0.000 0.988 210 E CA 1.314 57.452 56.400 -0.438 0.000 0.811 210 E CB -0.166 29.102 29.700 -0.719 0.000 0.746 210 E HN 0.714 nan 8.360 nan 0.000 0.466 211 F N -1.413 118.472 119.950 -0.107 0.000 2.622 211 F HA 0.225 4.752 4.527 -0.000 0.000 0.288 211 F C 0.233 175.812 175.800 -0.368 0.000 1.120 211 F CA -0.019 57.814 58.000 -0.280 0.000 1.423 211 F CB 0.289 39.024 39.000 -0.442 0.000 1.127 211 F HN -0.119 nan 8.300 nan 0.000 0.588 212 Y N 0.479 120.859 120.300 0.134 0.000 2.509 212 Y HA 0.374 4.925 4.550 0.000 0.000 0.341 212 Y C 0.518 176.435 175.900 0.029 0.000 1.038 212 Y CA -1.698 56.449 58.100 0.079 0.000 1.089 212 Y CB 0.822 39.336 38.460 0.092 0.000 1.241 212 Y HN -0.248 nan 8.280 nan 0.000 0.468 213 E N 0.783 121.099 120.200 0.195 0.000 2.409 213 E HA -0.037 4.313 4.350 0.000 0.000 0.257 213 E C 0.966 177.625 176.600 0.099 0.000 1.150 213 E CA 0.028 56.485 56.400 0.095 0.000 0.942 213 E CB 1.503 31.231 29.700 0.048 0.000 0.979 213 E HN 0.607 nan 8.360 nan 0.000 0.447 214 V N 1.960 121.911 119.914 0.061 0.000 2.594 214 V HA -0.248 3.872 4.120 0.000 0.000 0.253 214 V C 1.041 177.165 176.094 0.049 0.000 1.069 214 V CA 2.267 64.598 62.300 0.050 0.000 1.082 214 V CB -0.442 31.401 31.823 0.033 0.000 0.680 214 V HN 0.575 nan 8.190 nan 0.000 0.469 215 N N 0.604 119.335 118.700 0.053 0.000 2.376 215 N HA 0.334 5.074 4.740 0.000 0.000 0.249 215 N C -0.055 175.521 175.510 0.109 0.000 1.140 215 N CA 0.453 53.542 53.050 0.065 0.000 0.870 215 N CB 0.048 38.571 38.487 0.060 0.000 1.124 215 N HN 0.469 nan 8.380 nan 0.000 0.505 216 A N 0.449 123.326 122.820 0.094 0.000 2.322 216 A HA 0.441 4.761 4.320 0.000 0.000 0.269 216 A C 0.523 178.186 177.584 0.132 0.000 1.094 216 A CA -0.768 51.352 52.037 0.139 0.000 0.807 216 A CB 0.284 19.345 19.000 0.103 0.000 1.047 216 A HN 0.524 nan 8.150 nan 0.000 0.487 221 E N 0.502 120.697 120.200 -0.008 0.000 2.153 221 E HA -0.203 4.147 4.350 0.000 0.000 0.194 221 E C 1.009 177.602 176.600 -0.011 0.000 0.988 221 E CA 1.599 57.995 56.400 -0.007 0.000 0.811 221 E CB 0.177 29.875 29.700 -0.004 0.000 0.746 221 E HN 0.338 nan 8.360 nan 0.000 0.466 222 E N -0.379 119.809 120.200 -0.021 0.000 2.085 222 E HA -0.148 4.202 4.350 0.000 0.000 0.194 222 E C 1.913 178.500 176.600 -0.022 0.000 0.994 222 E CA 1.231 57.615 56.400 -0.027 0.000 0.801 222 E CB -0.533 29.137 29.700 -0.050 0.000 0.743 222 E HN 0.403 nan 8.360 nan 0.000 0.453 223 G N 0.597 109.379 108.800 -0.030 0.000 2.440 223 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 223 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 223 G C 1.656 176.555 174.900 -0.001 0.000 1.154 223 G CA 0.987 46.071 45.100 -0.026 0.000 0.767 223 G HN 0.400 nan 8.290 nan 0.000 0.552 224 A N 0.561 123.381 122.820 0.000 0.000 1.969 224 A HA 0.117 4.437 4.320 0.000 0.000 0.218 224 A C 2.309 179.903 177.584 0.016 0.000 1.169 224 A CA 1.125 53.169 52.037 0.012 0.000 0.635 224 A CB -0.186 18.820 19.000 0.010 0.000 0.810 224 A HN 0.282 nan 8.150 nan 0.000 0.445 225 I N 0.034 120.610 120.570 0.010 0.000 2.252 225 I HA -0.182 3.988 4.170 0.000 0.000 0.245 225 I C 2.398 178.527 176.117 0.020 0.000 1.102 225 I CA 1.061 62.368 61.300 0.011 0.000 1.385 225 I CB -1.194 36.809 38.000 0.005 0.000 1.064 225 I HN 0.290 nan 8.210 nan 0.000 0.414 226 I N 1.088 121.673 120.570 0.025 0.000 2.163 226 I HA -0.296 3.874 4.170 0.000 0.000 0.243 226 I C 2.730 178.884 176.117 0.061 0.000 1.085 226 I CA 1.466 62.794 61.300 0.046 0.000 1.347 226 I CB -0.426 37.602 38.000 0.046 0.000 1.044 226 I HN 0.130 nan 8.210 nan 0.000 0.408 227 A N 0.766 123.621 122.820 0.058 0.000 1.940 227 A HA -0.167 4.153 4.320 0.000 0.000 0.219 227 A C 2.402 180.014 177.584 0.046 0.000 1.176 227 A CA 2.045 54.122 52.037 0.067 0.000 0.631 227 A CB -1.378 17.661 19.000 0.066 0.000 0.814 227 A HN 0.495 nan 8.150 nan 0.000 0.446 228 G N -0.449 108.370 108.800 0.032 0.000 2.394 228 G HA2 -0.068 3.892 3.960 0.000 0.000 0.215 228 G HA3 -0.068 3.892 3.960 0.000 0.000 0.215 228 G C 1.494 176.401 174.900 0.012 0.000 1.165 228 G CA 0.832 45.943 45.100 0.018 0.000 0.784 228 G HN 0.432 nan 8.290 nan 0.000 0.535 229 L N 0.173 121.407 121.223 0.017 0.000 2.191 229 L HA 0.058 4.398 4.340 0.000 0.000 0.212 229 L C 2.655 179.523 176.870 -0.003 0.000 1.103 229 L CA 0.261 55.106 54.840 0.009 0.000 0.769 229 L CB -0.268 41.803 42.059 0.021 0.000 0.908 229 L HN 0.179 nan 8.230 nan 0.000 0.438 230 L N -1.080 120.151 121.223 0.015 0.000 2.362 230 L HA -0.150 4.190 4.340 0.000 0.000 0.219 230 L C 2.395 179.236 176.870 -0.047 0.000 1.134 230 L CA 0.317 55.151 54.840 -0.010 0.000 0.807 230 L CB -0.375 41.717 42.059 0.056 0.000 0.927 230 L HN 0.090 nan 8.230 nan 0.000 0.447 231 V N 0.297 120.192 119.914 -0.031 0.000 2.490 231 V HA -0.218 3.902 4.120 0.000 0.000 0.250 231 V C 2.583 178.642 176.094 -0.059 0.000 1.061 231 V CA 1.938 64.213 62.300 -0.042 0.000 1.064 231 V CB -1.050 30.756 31.823 -0.027 0.000 0.670 231 V HN 0.593 nan 8.190 nan 0.000 0.461 232 G N -0.371 108.392 108.800 -0.061 0.000 2.470 232 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 232 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 232 G C 1.449 176.289 174.900 -0.101 0.000 1.121 232 G CA 0.458 45.516 45.100 -0.070 0.000 0.766 232 G HN 0.508 nan 8.290 nan 0.000 0.553 233 L N 0.554 121.693 121.223 -0.140 0.000 2.465 233 L HA 0.014 4.354 4.340 0.000 0.000 0.224 233 L C 1.983 178.769 176.870 -0.140 0.000 1.145 233 L CA 0.055 54.780 54.840 -0.191 0.000 0.834 233 L CB -0.332 41.536 42.059 -0.318 0.000 0.944 233 L HN 0.100 nan 8.230 nan 0.000 0.451 234 N N -0.189 118.447 118.700 -0.106 0.000 2.519 234 N HA -0.138 4.602 4.740 0.000 0.000 0.186 234 N C 1.659 177.121 175.510 -0.081 0.000 1.062 234 N CA 0.732 53.729 53.050 -0.088 0.000 0.910 234 N CB -0.071 38.370 38.487 -0.075 0.000 0.958 234 N HN 0.160 nan 8.380 nan 0.000 0.445 235 V N 0.751 120.615 119.914 -0.083 0.000 3.306 235 V HA 0.051 4.171 4.120 0.000 0.000 0.264 235 V C 0.437 176.480 176.094 -0.086 0.000 1.149 235 V CA 0.191 62.446 62.300 -0.075 0.000 1.143 235 V CB -0.146 31.636 31.823 -0.068 0.000 0.767 235 V HN 0.011 nan 8.190 nan 0.000 0.476 236 I N 2.079 122.589 120.570 -0.100 0.000 2.556 236 I HA 0.170 4.340 4.170 0.000 0.000 0.284 236 I C -0.048 176.007 176.117 -0.103 0.000 1.114 236 I CA 0.397 61.632 61.300 -0.108 0.000 1.418 236 I CB 0.525 38.452 38.000 -0.121 0.000 1.394 236 I HN 0.264 nan 8.210 nan 0.000 0.552 237 D N 6.245 126.573 120.400 -0.119 0.000 2.427 237 D HA 0.591 5.231 4.640 0.000 0.000 0.226 237 D C -0.714 175.484 176.300 -0.170 0.000 1.076 237 D CA -0.249 53.675 54.000 -0.126 0.000 0.849 237 D CB 0.998 41.729 40.800 -0.116 0.000 1.052 237 D HN 0.648 nan 8.370 nan 0.000 0.515 238 A N 3.789 126.492 122.820 -0.194 0.000 2.401 238 A HA 0.708 5.028 4.320 0.000 0.000 0.310 238 A C -0.962 176.359 177.584 -0.438 0.000 1.075 238 A CA -0.877 50.955 52.037 -0.342 0.000 0.746 238 A CB 1.504 20.308 19.000 -0.327 0.000 1.277 238 A HN 0.509 nan 8.150 nan 0.000 0.425 239 N N 1.184 119.536 118.700 -0.580 0.000 2.519 239 N HA 0.383 5.123 4.740 0.000 0.000 0.291 239 N C -1.293 173.918 175.510 -0.499 0.000 1.107 239 N CA -0.531 52.265 53.050 -0.423 0.000 0.904 239 N CB 0.794 39.158 38.487 -0.204 0.000 1.500 239 N HN 0.413 nan 8.380 nan 0.000 0.510 240 F N 0.408 120.371 119.950 0.021 0.000 2.693 240 F HA 0.325 4.852 4.527 -0.000 0.000 0.303 240 F C 0.738 176.540 175.800 0.004 0.000 1.097 240 F CA -0.255 57.755 58.000 0.018 0.000 1.330 240 F CB 0.435 39.438 39.000 0.005 0.000 1.067 240 F HN 0.251 nan 8.300 nan 0.000 0.565 244 G N 2.106 110.891 108.800 -0.025 0.000 2.450 244 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 244 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 244 G C 1.079 175.967 174.900 -0.020 0.000 1.130 244 G CA 1.393 46.481 45.100 -0.020 0.000 0.760 244 G HN 0.812 nan 8.290 nan 0.000 0.557 245 E N 0.172 120.357 120.200 -0.024 0.000 2.265 245 E HA -0.108 4.242 4.350 0.000 0.000 0.196 245 E C 1.140 177.730 176.600 -0.018 0.000 0.996 245 E CA 1.150 57.537 56.400 -0.023 0.000 0.832 245 E CB -0.162 29.521 29.700 -0.028 0.000 0.756 245 E HN 0.237 nan 8.360 nan 0.000 0.491 246 D N 0.433 120.823 120.400 -0.016 0.000 2.347 246 D HA 0.063 4.703 4.640 0.000 0.000 0.213 246 D C 1.737 178.032 176.300 -0.008 0.000 0.985 246 D CA 0.510 54.504 54.000 -0.011 0.000 0.879 246 D CB 0.360 41.154 40.800 -0.009 0.000 0.919 246 D HN 0.312 nan 8.370 nan 0.000 0.526 247 L N -0.048 121.170 121.223 -0.009 0.000 2.515 247 L HA 0.118 4.458 4.340 0.000 0.000 0.223 247 L C 0.438 177.304 176.870 -0.007 0.000 1.079 247 L CA -0.013 54.823 54.840 -0.007 0.000 0.857 247 L CB 0.375 42.430 42.059 -0.006 0.000 1.050 247 L HN -0.269 nan 8.230 nan 0.000 0.476 248 D N 0.720 121.114 120.400 -0.009 0.000 2.399 248 D HA 0.262 4.902 4.640 0.000 0.000 0.241 248 D C -0.190 176.106 176.300 -0.008 0.000 1.133 248 D CA 0.656 54.651 54.000 -0.009 0.000 0.890 248 D CB 1.532 42.326 40.800 -0.011 0.000 1.201 248 D HN -0.115 nan 8.370 nan 0.000 0.432 249 S N 1.062 116.758 115.700 -0.007 0.000 2.543 249 S HA 0.150 4.620 4.470 0.000 0.000 0.273 249 S C -1.109 173.487 174.600 -0.006 0.000 1.152 249 S CA -0.865 57.331 58.200 -0.006 0.000 0.910 249 S CB 1.889 65.086 63.200 -0.005 0.000 1.105 249 S HN 0.210 nan 8.310 nan 0.000 0.465 250 Q N 2.328 122.125 119.800 -0.006 0.000 2.295 250 Q HA 0.333 4.673 4.340 0.000 0.000 0.259 250 Q C 0.487 176.485 176.000 -0.004 0.000 0.976 250 Q CA -0.216 55.584 55.803 -0.005 0.000 0.923 250 Q CB 0.876 29.610 28.738 -0.006 0.000 1.185 250 Q HN 0.562 nan 8.270 nan 0.000 0.410 251 V N 0.000 119.912 119.914 -0.004 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 251 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556