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 2gli_1_A DATA FIRST_RESID 103 DATA SEQUENCE ETDCRWDGCS QEFDSQEQLV HHINSEHIHG ERKEFVCHWG GCSRELRPFK DATA SEQUENCE AQYMLVVHMR RHTGEKPHKC TFEGCRKSYS RLENLKTHLR SHTGEKPYMC DATA SEQUENCE EHEGCSKAFS NASDRAKHQN RTHSNEKPYV CKLPGCTKRY TDPSSLRKHV DATA SEQUENCE KTVHG 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 103 E HA 0.000 nan 4.350 nan 0.000 0.291 103 E C 0.000 176.686 176.600 0.143 0.000 1.382 103 E CA 0.000 56.484 56.400 0.139 0.000 0.976 103 E CB 0.000 29.758 29.700 0.097 0.000 0.812 104 T N 0.490 115.147 114.554 0.173 0.000 3.803 104 T HA -0.147 4.211 4.350 0.014 0.000 0.386 104 T C -0.763 174.018 174.700 0.136 0.000 0.761 104 T CA 0.840 63.047 62.100 0.179 0.000 2.046 104 T CB -1.633 67.314 68.868 0.131 0.000 1.764 104 T HN 0.613 nan 8.240 nan 0.000 0.798 105 D N -1.605 118.892 120.400 0.162 0.000 2.194 105 D HA 0.027 4.675 4.640 0.014 0.000 0.136 105 D C -0.018 176.289 176.300 0.013 0.000 0.961 105 D CA -0.505 53.476 54.000 -0.032 0.000 1.080 105 D CB 0.044 40.802 40.800 -0.070 0.000 3.935 105 D HN 0.488 nan 8.370 nan 0.000 0.561 106 C N 2.300 121.528 119.300 -0.121 0.000 2.702 106 C HA 0.278 4.747 4.460 0.014 0.000 0.411 106 C C 1.448 176.163 174.990 -0.459 0.000 1.286 106 C CA 0.308 59.270 59.018 -0.093 0.000 1.979 106 C CB -0.548 27.186 27.740 -0.010 0.000 2.728 106 C HN 0.597 nan 8.230 nan 0.000 0.652 107 R N 1.631 121.366 120.500 -1.275 0.000 2.600 107 R HA 0.157 4.505 4.340 0.014 0.000 0.392 107 R C -0.892 174.845 176.300 -0.939 0.000 1.032 107 R CA -0.328 55.045 56.100 -1.212 0.000 1.139 107 R CB 0.039 29.541 30.300 -1.330 0.000 1.400 107 R HN 0.691 nan 8.270 nan 0.000 0.566 108 W N 2.391 123.314 121.300 -0.628 0.000 2.257 108 W HA -0.048 4.620 4.660 0.013 0.000 0.337 108 W C 0.681 177.082 176.519 -0.198 0.000 1.321 108 W CA -0.054 57.169 57.345 -0.204 0.000 1.267 108 W CB 0.208 29.553 29.460 -0.190 0.000 1.187 108 W HN 0.133 nan 8.180 nan 0.000 0.565 109 D N 2.375 122.765 120.400 -0.015 0.000 2.660 109 D HA 0.165 4.813 4.640 0.014 0.000 0.253 109 D C 1.311 177.626 176.300 0.026 0.000 1.256 109 D CA 2.205 56.190 54.000 -0.025 0.000 0.914 109 D CB -0.036 40.755 40.800 -0.013 0.000 1.137 109 D HN 0.646 nan 8.370 nan 0.000 0.542 110 G N 2.808 111.598 108.800 -0.017 0.000 2.299 110 G HA2 -0.340 3.628 3.960 0.014 0.000 0.237 110 G HA3 -0.340 3.628 3.960 0.014 0.000 0.237 110 G C 0.767 175.675 174.900 0.012 0.000 1.027 110 G CA 0.077 45.177 45.100 -0.000 0.000 0.619 110 G HN 1.041 nan 8.290 nan 0.000 0.513 111 C N 2.283 121.606 119.300 0.037 0.000 2.644 111 C HA 0.717 5.185 4.460 0.014 0.000 0.417 111 C C 1.520 176.521 174.990 0.018 0.000 1.304 111 C CA 0.865 59.933 59.018 0.083 0.000 2.035 111 C CB 0.913 28.784 27.740 0.220 0.000 2.673 111 C HN 1.031 nan 8.230 nan 0.000 0.602 112 S N 3.387 119.092 115.700 0.009 0.000 2.941 112 S HA 0.190 4.668 4.470 0.014 0.000 0.251 112 S C -0.305 174.207 174.600 -0.147 0.000 1.029 112 S CA -0.265 57.892 58.200 -0.072 0.000 1.062 112 S CB -0.158 63.007 63.200 -0.059 0.000 0.977 112 S HN 0.881 nan 8.310 nan 0.000 0.552 113 Q N 2.996 122.675 119.800 -0.200 0.000 2.325 113 Q HA 0.221 4.569 4.340 0.014 0.000 0.256 113 Q C 0.252 175.675 176.000 -0.961 0.000 1.142 113 Q CA 0.548 56.036 55.803 -0.524 0.000 0.902 113 Q CB 0.287 28.706 28.738 -0.531 0.000 1.350 113 Q HN 0.586 nan 8.270 nan 0.000 0.449 114 E N 2.090 121.922 120.200 -0.613 0.000 2.369 114 E HA 0.377 4.735 4.350 0.014 0.000 0.255 114 E C -0.247 176.010 176.600 -0.571 0.000 1.172 114 E CA 0.151 56.264 56.400 -0.478 0.000 0.932 114 E CB 0.787 30.373 29.700 -0.189 0.000 1.040 114 E HN 0.350 nan 8.360 nan 0.000 0.454 115 F N -0.923 119.029 119.950 0.004 0.000 3.049 115 F HA 0.124 4.659 4.527 0.014 0.000 0.329 115 F C 0.773 176.580 175.800 0.011 0.000 1.208 115 F CA -0.831 57.172 58.000 0.005 0.000 0.956 115 F CB 1.264 40.262 39.000 -0.004 0.000 1.469 115 F HN 0.459 nan 8.300 nan 0.000 0.516 116 D N -0.884 119.668 120.400 0.253 0.000 2.498 116 D HA 0.172 4.821 4.640 0.014 0.000 0.223 116 D C -0.199 176.139 176.300 0.063 0.000 1.125 116 D CA 0.314 54.383 54.000 0.116 0.000 0.835 116 D CB 1.272 42.120 40.800 0.079 0.000 1.086 116 D HN 0.270 nan 8.370 nan 0.000 0.510 117 S N -0.653 115.077 115.700 0.049 0.000 2.558 117 S HA 0.136 4.614 4.470 0.014 0.000 0.277 117 S C 0.183 174.784 174.600 0.002 0.000 1.143 117 S CA -0.485 57.721 58.200 0.010 0.000 0.865 117 S CB 1.804 64.990 63.200 -0.025 0.000 1.102 117 S HN -0.057 nan 8.310 nan 0.000 0.454 118 Q N 1.389 121.193 119.800 0.008 0.000 2.061 118 Q HA -0.176 4.172 4.340 0.014 0.000 0.204 118 Q C 1.371 177.359 176.000 -0.021 0.000 0.984 118 Q CA 2.158 57.967 55.803 0.010 0.000 0.846 118 Q CB -0.283 28.458 28.738 0.006 0.000 0.902 118 Q HN 0.857 nan 8.270 nan 0.000 0.421 119 E N 0.267 120.446 120.200 -0.034 0.000 2.132 119 E HA -0.307 4.051 4.350 0.014 0.000 0.218 119 E C 1.982 178.545 176.600 -0.062 0.000 1.058 119 E CA 2.320 58.694 56.400 -0.044 0.000 0.882 119 E CB 0.030 29.697 29.700 -0.055 0.000 0.774 119 E HN 0.268 nan 8.360 nan 0.000 0.467 120 Q N -0.351 119.362 119.800 -0.146 0.000 2.020 120 Q HA -0.137 4.212 4.340 0.014 0.000 0.202 120 Q C 2.121 177.885 176.000 -0.393 0.000 0.982 120 Q CA 1.381 57.010 55.803 -0.290 0.000 0.838 120 Q CB -0.404 28.060 28.738 -0.457 0.000 0.899 120 Q HN 0.302 nan 8.270 nan 0.000 0.423 121 L N 0.265 121.252 121.223 -0.395 0.000 1.989 121 L HA -0.111 4.237 4.340 0.014 0.000 0.211 121 L C 2.034 178.900 176.870 -0.006 0.000 1.071 121 L CA 1.922 56.645 54.840 -0.195 0.000 0.749 121 L CB -0.887 41.272 42.059 0.168 0.000 0.890 121 L HN 0.256 nan 8.230 nan 0.000 0.431 122 V N -0.923 118.997 119.914 0.010 0.000 3.444 122 V HA -0.167 3.961 4.120 0.014 0.000 0.271 122 V C 2.292 178.387 176.094 0.003 0.000 1.188 122 V CA 1.565 63.877 62.300 0.021 0.000 1.168 122 V CB -1.175 30.651 31.823 0.005 0.000 0.810 122 V HN 0.755 nan 8.190 nan 0.000 0.500 123 H N 0.542 119.560 119.070 -0.086 0.000 2.320 123 H HA -0.127 4.437 4.556 0.014 0.000 0.309 123 H C 2.208 177.504 175.328 -0.054 0.000 1.057 123 H CA 1.821 57.817 56.048 -0.087 0.000 1.374 123 H CB -0.490 29.203 29.762 -0.116 0.000 1.421 123 H HN 0.782 nan 8.280 nan 0.000 0.532 124 H N 0.217 119.204 119.070 -0.139 0.000 2.321 124 H HA -0.156 4.408 4.556 0.014 0.000 0.295 124 H C 2.122 177.246 175.328 -0.340 0.000 1.102 124 H CA 2.137 58.077 56.048 -0.180 0.000 1.266 124 H CB -0.067 29.664 29.762 -0.052 0.000 1.363 124 H HN 0.232 nan 8.280 nan 0.000 0.492 125 I N 1.962 122.557 120.570 0.042 0.000 2.052 125 I HA -0.395 3.784 4.170 0.014 0.000 0.235 125 I C 2.240 178.166 176.117 -0.319 0.000 1.046 125 I CA 2.139 63.335 61.300 -0.174 0.000 1.308 125 I CB -0.685 37.377 38.000 0.104 0.000 1.031 125 I HN 0.506 nan 8.210 nan 0.000 0.395 126 N N 0.170 118.741 118.700 -0.214 0.000 2.258 126 N HA -0.186 4.562 4.740 0.014 0.000 0.187 126 N C 1.811 177.189 175.510 -0.220 0.000 1.012 126 N CA 1.736 54.667 53.050 -0.198 0.000 0.870 126 N CB -0.329 38.042 38.487 -0.193 0.000 0.977 126 N HN 0.520 nan 8.380 nan 0.000 0.434 127 S N 0.868 116.368 115.700 -0.333 0.000 2.398 127 S HA 0.058 4.536 4.470 0.014 0.000 0.220 127 S C 1.739 176.187 174.600 -0.253 0.000 1.046 127 S CA 0.241 58.278 58.200 -0.271 0.000 0.953 127 S CB -0.029 62.977 63.200 -0.322 0.000 0.856 127 S HN 0.034 nan 8.310 nan 0.000 0.506 128 E N 1.972 121.917 120.200 -0.425 0.000 2.017 128 E HA -0.084 4.274 4.350 0.014 0.000 0.193 128 E C 2.175 178.576 176.600 -0.331 0.000 0.997 128 E CA 1.749 57.855 56.400 -0.490 0.000 0.804 128 E CB -0.629 28.479 29.700 -0.987 0.000 0.757 128 E HN 0.731 nan 8.360 nan 0.000 0.448 129 H N -0.941 117.849 119.070 -0.466 0.000 2.439 129 H HA 0.273 4.838 4.556 0.014 0.000 0.299 129 H C 2.300 177.446 175.328 -0.304 0.000 1.033 129 H CA 0.437 56.083 56.048 -0.670 0.000 1.348 129 H CB -0.116 28.502 29.762 -1.905 0.000 1.449 129 H HN 0.073 nan 8.280 nan 0.000 0.544 130 I N 0.480 120.920 120.570 -0.216 0.000 3.228 130 I HA -0.052 4.126 4.170 0.014 0.000 0.279 130 I C 0.360 176.053 176.117 -0.706 0.000 1.221 130 I CA 0.388 61.437 61.300 -0.419 0.000 1.458 130 I CB 0.165 37.947 38.000 -0.364 0.000 1.105 130 I HN 0.126 nan 8.210 nan 0.000 0.445 131 H N 1.277 120.226 119.070 -0.201 0.000 2.661 131 H HA 0.497 5.062 4.556 0.013 0.000 0.290 131 H C 0.332 175.685 175.328 0.042 0.000 1.082 131 H CA 0.541 56.527 56.048 -0.103 0.000 1.234 131 H CB 0.908 30.576 29.762 -0.157 0.000 1.387 131 H HN 0.327 nan 8.280 nan 0.000 0.476 132 G N 2.586 111.403 108.800 0.028 0.000 2.384 132 G HA2 -0.113 3.856 3.960 0.014 0.000 0.113 132 G HA3 -0.113 3.856 3.960 0.014 0.000 0.113 132 G C -1.125 173.838 174.900 0.105 0.000 1.224 132 G CA -0.910 44.256 45.100 0.109 0.000 1.126 132 G HN 0.407 nan 8.290 nan 0.000 0.461 133 E N -0.021 120.207 120.200 0.048 0.000 4.872 133 E HA -0.164 4.194 4.350 0.014 0.000 0.407 133 E C 0.514 177.080 176.600 -0.057 0.000 0.528 133 E CA 1.236 57.606 56.400 -0.051 0.000 1.239 133 E CB -0.113 29.463 29.700 -0.206 0.000 0.637 133 E HN 0.660 nan 8.360 nan 0.000 0.370 134 R N 1.891 122.352 120.500 -0.066 0.000 2.865 134 R HA 0.218 4.567 4.340 0.014 0.000 0.370 134 R C 0.190 176.441 176.300 -0.083 0.000 1.168 134 R CA -0.533 55.541 56.100 -0.043 0.000 1.058 134 R CB 0.445 30.744 30.300 -0.001 0.000 1.419 134 R HN 0.031 nan 8.270 nan 0.000 0.580 135 K N 1.797 122.093 120.400 -0.173 0.000 3.098 135 K HA 0.089 4.417 4.320 0.014 0.000 0.170 135 K C -1.450 175.009 176.600 -0.234 0.000 1.106 135 K CA -0.518 55.676 56.287 -0.156 0.000 0.864 135 K CB 0.086 32.518 32.500 -0.113 0.000 1.047 135 K HN 0.194 nan 8.250 nan 0.000 0.609 136 E N 0.446 120.520 120.200 -0.211 0.000 7.535 136 E HA -0.227 4.131 4.350 0.014 0.000 0.448 136 E C -1.589 174.823 176.600 -0.314 0.000 0.360 136 E CA 0.638 56.940 56.400 -0.163 0.000 0.661 136 E CB -0.493 29.164 29.700 -0.072 0.000 0.961 136 E HN 0.368 nan 8.360 nan 0.000 0.270 137 F N 4.182 124.173 119.950 0.068 0.000 2.404 137 F HA 0.616 5.151 4.527 0.014 0.000 0.354 137 F C 0.229 176.121 175.800 0.153 0.000 1.122 137 F CA -0.556 57.507 58.000 0.105 0.000 1.080 137 F CB 1.476 40.536 39.000 0.099 0.000 1.131 137 F HN 0.235 nan 8.300 nan 0.000 0.471 138 V N 3.664 123.788 119.914 0.350 0.000 2.760 138 V HA 0.214 4.342 4.120 0.014 0.000 0.309 138 V C -0.568 175.663 176.094 0.229 0.000 1.077 138 V CA -1.215 61.232 62.300 0.246 0.000 0.910 138 V CB 2.134 34.054 31.823 0.161 0.000 1.008 138 V HN 0.924 nan 8.190 nan 0.000 0.424 139 C N 4.701 124.114 119.300 0.187 0.000 2.676 139 C HA 0.391 4.859 4.460 0.014 0.000 0.416 139 C C 0.299 175.235 174.990 -0.091 0.000 1.299 139 C CA 0.413 59.446 59.018 0.025 0.000 2.048 139 C CB -0.584 27.283 27.740 0.211 0.000 2.713 139 C HN 0.957 nan 8.230 nan 0.000 0.624 140 H N 3.554 122.029 119.070 -0.990 0.000 2.712 140 H HA 0.308 4.872 4.556 0.014 0.000 0.226 140 H C -0.609 174.307 175.328 -0.687 0.000 1.422 140 H CA -0.312 55.292 56.048 -0.739 0.000 1.270 140 H CB -0.191 29.173 29.762 -0.663 0.000 1.891 140 H HN 0.792 nan 8.280 nan 0.000 0.518 141 W N 0.880 121.878 121.300 -0.503 0.000 2.606 141 W HA 0.417 5.086 4.660 0.016 0.000 0.332 141 W C 0.992 177.324 176.519 -0.311 0.000 1.052 141 W CA -0.152 56.927 57.345 -0.443 0.000 1.223 141 W CB 1.608 30.669 29.460 -0.664 0.000 1.383 141 W HN 0.580 nan 8.180 nan 0.000 0.524 142 G N 2.589 111.265 108.800 -0.207 0.000 3.248 142 G HA2 -0.318 3.650 3.960 0.014 0.000 0.228 142 G HA3 -0.318 3.650 3.960 0.014 0.000 0.228 142 G C 0.799 175.695 174.900 -0.006 0.000 1.100 142 G CA 1.141 46.164 45.100 -0.129 0.000 0.750 142 G HN 0.773 nan 8.290 nan 0.000 1.046 143 G N -0.687 108.159 108.800 0.076 0.000 3.636 143 G HA2 0.347 4.315 3.960 0.014 0.000 0.260 143 G HA3 0.347 4.315 3.960 0.014 0.000 0.260 143 G C 0.045 175.035 174.900 0.151 0.000 1.014 143 G CA 0.284 45.437 45.100 0.088 0.000 1.797 143 G HN 0.753 nan 8.290 nan 0.000 0.637 144 C N 1.572 120.962 119.300 0.150 0.000 2.349 144 C HA 0.399 4.868 4.460 0.014 0.000 0.348 144 C C 1.841 176.930 174.990 0.165 0.000 1.223 144 C CA -0.487 58.687 59.018 0.260 0.000 1.746 144 C CB -0.674 27.309 27.740 0.405 0.000 2.360 144 C HN 0.533 nan 8.230 nan 0.000 0.533 145 S N 3.746 119.544 115.700 0.163 0.000 2.626 145 S HA -0.185 4.294 4.470 0.014 0.000 0.262 145 S C 1.482 176.118 174.600 0.060 0.000 0.974 145 S CA 1.500 59.757 58.200 0.095 0.000 0.971 145 S CB -0.653 62.600 63.200 0.088 0.000 0.752 145 S HN 0.956 nan 8.310 nan 0.000 0.541 146 R N -1.501 119.032 120.500 0.055 0.000 2.496 146 R HA 0.256 4.604 4.340 0.014 0.000 0.369 146 R C 0.375 176.656 176.300 -0.032 0.000 0.896 146 R CA -0.138 55.952 56.100 -0.016 0.000 1.147 146 R CB 0.036 30.288 30.300 -0.079 0.000 1.697 146 R HN -0.058 nan 8.270 nan 0.000 0.518 147 E N 1.567 121.768 120.200 0.002 0.000 3.676 147 E HA -0.269 4.089 4.350 0.014 0.000 0.424 147 E C 0.532 177.107 176.600 -0.042 0.000 1.535 147 E CA 2.832 59.214 56.400 -0.029 0.000 1.478 147 E CB -1.035 28.632 29.700 -0.055 0.000 1.384 147 E HN 0.509 nan 8.360 nan 0.000 0.349 148 L N 0.102 121.291 121.223 -0.056 0.000 3.202 148 L HA 0.369 4.717 4.340 0.014 0.000 0.278 148 L C 0.698 177.535 176.870 -0.055 0.000 1.268 148 L CA -0.426 54.397 54.840 -0.030 0.000 1.034 148 L CB 0.468 42.511 42.059 -0.028 0.000 1.407 148 L HN -0.055 nan 8.230 nan 0.000 0.581 149 R N 3.026 123.458 120.500 -0.114 0.000 2.630 149 R HA 0.136 4.484 4.340 0.014 0.000 0.286 149 R C -2.087 174.056 176.300 -0.260 0.000 1.391 149 R CA -1.407 54.589 56.100 -0.174 0.000 1.027 149 R CB -0.079 30.096 30.300 -0.209 0.000 1.099 149 R HN 0.016 nan 8.270 nan 0.000 0.525 150 P HA -0.154 nan 4.420 nan 0.000 0.269 150 P C -0.618 176.612 177.300 -0.117 0.000 1.205 150 P CA 0.556 63.625 63.100 -0.052 0.000 0.780 150 P CB 0.404 32.112 31.700 0.012 0.000 0.858 151 F N 0.879 120.839 119.950 0.017 0.000 2.380 151 F HA 0.215 4.749 4.527 0.011 0.000 0.321 151 F C 2.107 177.922 175.800 0.024 0.000 1.103 151 F CA -0.319 57.678 58.000 -0.004 0.000 1.067 151 F CB 0.841 39.817 39.000 -0.041 0.000 1.265 151 F HN 0.292 nan 8.300 nan 0.000 0.517 152 K N 1.249 121.794 120.400 0.241 0.000 1.991 152 K HA 0.119 4.448 4.320 0.014 0.000 0.207 152 K C 0.562 177.272 176.600 0.183 0.000 1.045 152 K CA 1.143 57.528 56.287 0.165 0.000 0.937 152 K CB -0.688 31.881 32.500 0.116 0.000 0.720 152 K HN 0.539 nan 8.250 nan 0.000 0.438 153 A N 1.238 124.165 122.820 0.178 0.000 2.247 153 A HA 0.278 4.606 4.320 0.014 0.000 0.313 153 A C 0.805 178.501 177.584 0.188 0.000 1.109 153 A CA -0.530 51.654 52.037 0.245 0.000 0.890 153 A CB 0.889 20.161 19.000 0.452 0.000 1.239 153 A HN 0.383 nan 8.150 nan 0.000 0.506 154 Q N -0.958 118.996 119.800 0.257 0.000 2.281 154 Q HA 0.006 4.355 4.340 0.014 0.000 0.215 154 Q C 1.097 177.098 176.000 0.003 0.000 0.867 154 Q CA 0.668 56.552 55.803 0.134 0.000 0.940 154 Q CB -0.028 28.887 28.738 0.295 0.000 1.111 154 Q HN 0.945 nan 8.270 nan 0.000 0.513 155 Y N -1.210 119.085 120.300 -0.008 0.000 2.439 155 Y HA 0.121 4.677 4.550 0.010 0.000 0.292 155 Y C 1.942 177.768 175.900 -0.123 0.000 1.130 155 Y CA 0.438 58.503 58.100 -0.058 0.000 1.254 155 Y CB -0.234 38.208 38.460 -0.030 0.000 1.000 155 Y HN -0.126 nan 8.280 nan 0.000 0.554 156 M N -0.232 118.779 119.600 -0.981 0.000 2.123 156 M HA -0.071 4.417 4.480 0.014 0.000 0.263 156 M C 2.082 177.730 176.300 -1.087 0.000 1.069 156 M CA 1.277 55.970 55.300 -1.011 0.000 1.133 156 M CB -0.250 31.878 32.600 -0.788 0.000 1.356 156 M HN 0.495 nan 8.290 nan 0.000 0.415 157 L N 0.267 120.944 121.223 -0.910 0.000 1.956 157 L HA -0.184 4.164 4.340 0.014 0.000 0.216 157 L C 2.195 178.867 176.870 -0.330 0.000 1.073 157 L CA 1.848 56.265 54.840 -0.706 0.000 0.762 157 L CB -1.104 40.918 42.059 -0.062 0.000 0.889 157 L HN 0.110 nan 8.230 nan 0.000 0.433 158 V N -0.595 119.201 119.914 -0.196 0.000 2.353 158 V HA -0.390 3.738 4.120 0.014 0.000 0.260 158 V C 2.506 178.548 176.094 -0.087 0.000 1.091 158 V CA 1.963 64.209 62.300 -0.091 0.000 1.088 158 V CB -0.908 30.877 31.823 -0.064 0.000 0.672 158 V HN 0.458 nan 8.190 nan 0.000 0.455 159 V N -0.651 119.168 119.914 -0.159 0.000 2.719 159 V HA -0.193 3.935 4.120 0.014 0.000 0.252 159 V C 2.211 178.243 176.094 -0.104 0.000 1.065 159 V CA 1.967 64.207 62.300 -0.101 0.000 1.086 159 V CB -0.851 30.915 31.823 -0.095 0.000 0.700 159 V HN 0.797 nan 8.190 nan 0.000 0.467 160 H N 0.149 119.059 119.070 -0.266 0.000 2.299 160 H HA -0.184 4.380 4.556 0.013 0.000 0.302 160 H C 2.294 177.494 175.328 -0.214 0.000 1.078 160 H CA 2.033 57.952 56.048 -0.214 0.000 1.323 160 H CB -0.113 29.507 29.762 -0.237 0.000 1.381 160 H HN 0.121 nan 8.280 nan 0.000 0.498 161 M N 1.281 120.808 119.600 -0.122 0.000 2.124 161 M HA -0.257 4.231 4.480 0.014 0.000 0.253 161 M C 2.043 178.162 176.300 -0.302 0.000 1.077 161 M CA 1.669 56.865 55.300 -0.173 0.000 1.085 161 M CB -1.158 31.482 32.600 0.067 0.000 1.320 161 M HN 0.489 nan 8.290 nan 0.000 0.404 162 R N -0.536 119.846 120.500 -0.196 0.000 2.350 162 R HA -0.183 4.165 4.340 0.014 0.000 0.246 162 R C 2.114 178.298 176.300 -0.194 0.000 1.182 162 R CA 1.182 57.192 56.100 -0.150 0.000 1.030 162 R CB -0.802 29.453 30.300 -0.076 0.000 0.861 162 R HN 0.419 nan 8.270 nan 0.000 0.483 163 R N 0.500 120.792 120.500 -0.345 0.000 2.124 163 R HA -0.089 4.259 4.340 0.014 0.000 0.215 163 R C 2.229 178.328 176.300 -0.335 0.000 1.145 163 R CA 1.431 57.291 56.100 -0.400 0.000 0.898 163 R CB -0.366 29.455 30.300 -0.798 0.000 0.790 163 R HN 0.242 nan 8.270 nan 0.000 0.458 164 H N -0.433 118.368 119.070 -0.448 0.000 2.297 164 H HA -0.206 4.359 4.556 0.015 0.000 0.289 164 H C 2.179 177.222 175.328 -0.475 0.000 1.105 164 H CA 2.225 57.880 56.048 -0.656 0.000 1.219 164 H CB -1.180 27.725 29.762 -1.428 0.000 1.351 164 H HN 0.521 nan 8.280 nan 0.000 0.481 165 T N -2.234 112.167 114.554 -0.255 0.000 2.812 165 T HA 0.068 4.426 4.350 0.014 0.000 0.264 165 T C 1.950 176.627 174.700 -0.038 0.000 1.042 165 T CA 2.461 64.500 62.100 -0.102 0.000 1.140 165 T CB -0.338 68.510 68.868 -0.033 0.000 0.870 165 T HN 0.667 nan 8.240 nan 0.000 0.445 166 G N 1.147 109.910 108.800 -0.061 0.000 2.179 166 G HA2 -0.217 3.752 3.960 0.014 0.000 0.220 166 G HA3 -0.217 3.752 3.960 0.014 0.000 0.220 166 G C -0.073 174.807 174.900 -0.034 0.000 0.990 166 G CA 0.322 45.401 45.100 -0.034 0.000 0.646 166 G HN 1.045 nan 8.290 nan 0.000 0.517 167 E N 1.473 121.650 120.200 -0.038 0.000 2.166 167 E HA 0.501 4.859 4.350 0.014 0.000 0.279 167 E C 0.217 176.799 176.600 -0.029 0.000 1.095 167 E CA -0.452 55.927 56.400 -0.035 0.000 0.888 167 E CB 0.165 29.846 29.700 -0.033 0.000 1.041 167 E HN 0.402 nan 8.360 nan 0.000 0.414 168 K N 5.542 125.922 120.400 -0.034 0.000 2.478 168 K HA 0.258 4.586 4.320 0.014 0.000 0.236 168 K C -2.328 174.251 176.600 -0.034 0.000 1.021 168 K CA -1.950 54.330 56.287 -0.011 0.000 1.010 168 K CB 1.761 34.235 32.500 -0.043 0.000 1.331 168 K HN 0.378 nan 8.250 nan 0.000 0.470 169 P HA 0.052 nan 4.420 nan 0.000 0.267 169 P C -0.564 176.605 177.300 -0.219 0.000 1.289 169 P CA 0.137 63.143 63.100 -0.157 0.000 0.866 169 P CB 0.086 31.638 31.700 -0.246 0.000 1.309 170 H N 0.925 120.010 119.070 0.025 0.000 2.882 170 H HA 0.207 4.773 4.556 0.017 0.000 0.258 170 H C 0.576 175.938 175.328 0.057 0.000 1.579 170 H CA -0.274 55.810 56.048 0.060 0.000 1.340 170 H CB -0.007 29.820 29.762 0.109 0.000 1.645 170 H HN 0.026 nan 8.280 nan 0.000 0.541 171 K N 0.943 121.394 120.400 0.085 0.000 2.180 171 K HA 0.175 4.503 4.320 0.014 0.000 0.251 171 K C 0.232 176.909 176.600 0.128 0.000 1.014 171 K CA -0.576 55.746 56.287 0.059 0.000 0.913 171 K CB 0.914 33.420 32.500 0.009 0.000 1.008 171 K HN 0.370 nan 8.250 nan 0.000 0.490 172 C N 1.210 120.581 119.300 0.119 0.000 2.422 172 C HA 0.212 4.680 4.460 0.014 0.000 0.364 172 C C 1.895 176.985 174.990 0.166 0.000 1.251 172 C CA 0.098 59.248 59.018 0.220 0.000 2.441 172 C CB 0.112 28.006 27.740 0.256 0.000 2.393 172 C HN 0.967 nan 8.230 nan 0.000 0.606 173 T N -0.215 114.463 114.554 0.207 0.000 3.056 173 T HA 0.227 4.585 4.350 0.014 0.000 0.243 173 T C 0.455 175.191 174.700 0.060 0.000 0.995 173 T CA -0.128 62.035 62.100 0.105 0.000 1.091 173 T CB -0.632 68.266 68.868 0.051 0.000 0.990 173 T HN 0.472 nan 8.240 nan 0.000 0.464 174 F N 4.183 124.015 119.950 -0.196 0.000 2.350 174 F HA 0.027 4.561 4.527 0.012 0.000 0.420 174 F C 1.040 176.754 175.800 -0.144 0.000 0.939 174 F CA -0.145 57.690 58.000 -0.275 0.000 1.066 174 F CB -0.445 38.079 39.000 -0.794 0.000 0.876 174 F HN 0.178 nan 8.300 nan 0.000 0.515 175 E N 2.296 122.507 120.200 0.019 0.000 2.508 175 E HA 0.108 4.467 4.350 0.014 0.000 0.266 175 E C 1.326 177.977 176.600 0.085 0.000 1.010 175 E CA 1.097 57.519 56.400 0.037 0.000 0.955 175 E CB 0.360 30.063 29.700 0.006 0.000 0.946 175 E HN 0.870 nan 8.360 nan 0.000 0.454 176 G N 1.646 110.490 108.800 0.074 0.000 3.586 176 G HA2 -0.342 3.627 3.960 0.014 0.000 0.212 176 G HA3 -0.342 3.627 3.960 0.014 0.000 0.212 176 G C 0.549 175.514 174.900 0.109 0.000 1.411 176 G CA -0.019 45.135 45.100 0.090 0.000 0.898 176 G HN 0.851 nan 8.290 nan 0.000 0.575 177 C N 3.604 123.007 119.300 0.171 0.000 2.662 177 C HA 0.722 5.191 4.460 0.014 0.000 0.420 177 C C 1.278 176.344 174.990 0.127 0.000 1.314 177 C CA 0.433 59.578 59.018 0.212 0.000 1.963 177 C CB 0.017 28.037 27.740 0.465 0.000 2.686 177 C HN 0.600 nan 8.230 nan 0.000 0.609 178 R N 3.062 123.602 120.500 0.067 0.000 2.734 178 R HA 0.202 4.551 4.340 0.014 0.000 0.395 178 R C -0.725 175.524 176.300 -0.085 0.000 1.096 178 R CA -0.273 55.828 56.100 0.001 0.000 1.071 178 R CB 0.168 30.465 30.300 -0.004 0.000 1.348 178 R HN 0.647 nan 8.270 nan 0.000 0.600 179 K N 1.159 121.467 120.400 -0.153 0.000 2.211 179 K HA 0.315 4.643 4.320 0.014 0.000 0.275 179 K C -0.129 176.182 176.600 -0.480 0.000 1.024 179 K CA -0.002 56.051 56.287 -0.389 0.000 0.887 179 K CB 1.552 33.691 32.500 -0.601 0.000 1.084 179 K HN 0.001 nan 8.250 nan 0.000 0.463 180 S N 1.798 117.172 115.700 -0.544 0.000 2.745 180 S HA 0.627 5.105 4.470 0.014 0.000 0.292 180 S C -0.804 173.228 174.600 -0.947 0.000 1.133 180 S CA -0.776 57.154 58.200 -0.450 0.000 0.998 180 S CB 0.539 63.599 63.200 -0.233 0.000 1.087 180 S HN 0.454 nan 8.310 nan 0.000 0.551 181 Y N -0.766 119.556 120.300 0.036 0.000 2.896 181 Y HA 0.464 5.025 4.550 0.018 0.000 0.317 181 Y C 0.763 176.730 175.900 0.111 0.000 1.444 181 Y CA -0.871 57.252 58.100 0.039 0.000 1.084 181 Y CB 1.167 39.641 38.460 0.023 0.000 1.382 181 Y HN 0.684 nan 8.280 nan 0.000 0.471 182 S N -1.130 114.736 115.700 0.276 0.000 2.893 182 S HA 0.474 4.952 4.470 0.014 0.000 0.258 182 S C -0.310 174.427 174.600 0.229 0.000 1.034 182 S CA -0.565 57.788 58.200 0.255 0.000 1.167 182 S CB 0.167 63.431 63.200 0.107 0.000 1.137 182 S HN 0.539 nan 8.310 nan 0.000 0.650 183 R N 0.819 121.388 120.500 0.115 0.000 2.513 183 R HA 0.484 4.832 4.340 0.014 0.000 0.301 183 R C 0.588 176.715 176.300 -0.289 0.000 0.968 183 R CA -0.624 55.440 56.100 -0.060 0.000 0.872 183 R CB 1.565 31.853 30.300 -0.019 0.000 1.177 183 R HN 0.056 nan 8.270 nan 0.000 0.444 184 L N 1.779 122.717 121.223 -0.475 0.000 2.012 184 L HA -0.213 4.135 4.340 0.014 0.000 0.210 184 L C 1.760 178.500 176.870 -0.216 0.000 1.073 184 L CA 1.698 56.224 54.840 -0.522 0.000 0.748 184 L CB 0.039 41.897 42.059 -0.334 0.000 0.891 184 L HN 0.746 nan 8.230 nan 0.000 0.431 185 E N 0.754 120.872 120.200 -0.137 0.000 2.086 185 E HA -0.269 4.090 4.350 0.014 0.000 0.205 185 E C 1.713 178.245 176.600 -0.114 0.000 1.027 185 E CA 2.058 58.407 56.400 -0.085 0.000 0.830 185 E CB -0.553 29.105 29.700 -0.068 0.000 0.751 185 E HN 0.660 nan 8.360 nan 0.000 0.456 186 N N 0.154 118.759 118.700 -0.158 0.000 1.997 186 N HA -0.222 4.526 4.740 0.014 0.000 0.198 186 N C 1.983 177.294 175.510 -0.332 0.000 1.063 186 N CA 1.446 54.327 53.050 -0.282 0.000 0.860 186 N CB -0.478 37.825 38.487 -0.306 0.000 1.063 186 N HN 0.080 nan 8.380 nan 0.000 0.424 187 L N 1.670 122.792 121.223 -0.167 0.000 2.123 187 L HA -0.295 4.053 4.340 0.014 0.000 0.217 187 L C 1.733 178.645 176.870 0.071 0.000 1.081 187 L CA 1.798 56.705 54.840 0.111 0.000 0.772 187 L CB -0.370 41.850 42.059 0.268 0.000 0.890 187 L HN 0.152 nan 8.230 nan 0.000 0.437 188 K N -0.607 119.796 120.400 0.004 0.000 1.991 188 K HA -0.206 4.122 4.320 0.014 0.000 0.212 188 K C 2.099 178.714 176.600 0.025 0.000 1.049 188 K CA 2.415 58.725 56.287 0.037 0.000 0.932 188 K CB -0.939 31.580 32.500 0.032 0.000 0.717 188 K HN 0.728 nan 8.250 nan 0.000 0.441 189 T N -0.899 113.637 114.554 -0.031 0.000 2.652 189 T HA -0.283 4.075 4.350 0.014 0.000 0.267 189 T C 1.974 176.630 174.700 -0.075 0.000 1.039 189 T CA 1.872 63.947 62.100 -0.042 0.000 1.153 189 T CB -0.866 67.965 68.868 -0.061 0.000 0.863 189 T HN 0.392 nan 8.240 nan 0.000 0.428 190 H N 1.594 120.552 119.070 -0.186 0.000 2.407 190 H HA -0.117 4.447 4.556 0.013 0.000 0.293 190 H C 1.963 177.300 175.328 0.014 0.000 1.122 190 H CA 2.095 58.088 56.048 -0.092 0.000 1.232 190 H CB -0.734 29.064 29.762 0.060 0.000 1.361 190 H HN 0.409 nan 8.280 nan 0.000 0.498 191 L N -0.012 121.178 121.223 -0.056 0.000 1.948 191 L HA -0.216 4.132 4.340 0.014 0.000 0.212 191 L C 2.874 179.626 176.870 -0.196 0.000 1.074 191 L CA 1.986 56.786 54.840 -0.065 0.000 0.753 191 L CB -0.464 41.685 42.059 0.151 0.000 0.888 191 L HN 0.375 nan 8.230 nan 0.000 0.432 192 R N 0.043 120.501 120.500 -0.071 0.000 2.140 192 R HA -0.238 4.111 4.340 0.014 0.000 0.250 192 R C 2.391 178.605 176.300 -0.142 0.000 1.150 192 R CA 1.800 57.868 56.100 -0.053 0.000 0.966 192 R CB -1.073 29.224 30.300 -0.005 0.000 0.869 192 R HN 0.522 nan 8.270 nan 0.000 0.445 193 S N 0.848 116.411 115.700 -0.228 0.000 2.387 193 S HA -0.238 4.240 4.470 0.014 0.000 0.230 193 S C 1.794 176.192 174.600 -0.336 0.000 1.035 193 S CA 1.260 59.298 58.200 -0.270 0.000 1.014 193 S CB -0.582 62.408 63.200 -0.351 0.000 0.836 193 S HN 0.450 nan 8.310 nan 0.000 0.466 194 H N 0.937 119.658 119.070 -0.581 0.000 2.543 194 H HA -0.024 4.539 4.556 0.013 0.000 0.286 194 H C 2.385 177.528 175.328 -0.308 0.000 1.037 194 H CA 1.705 57.345 56.048 -0.680 0.000 1.250 194 H CB -0.033 28.664 29.762 -1.776 0.000 1.373 194 H HN 0.853 nan 8.280 nan 0.000 0.580 195 T N -4.601 109.911 114.554 -0.071 0.000 3.058 195 T HA 0.279 4.637 4.350 0.014 0.000 0.247 195 T C 1.713 176.420 174.700 0.012 0.000 0.987 195 T CA 1.014 63.149 62.100 0.059 0.000 1.062 195 T CB 0.816 69.760 68.868 0.127 0.000 1.048 195 T HN 0.347 nan 8.240 nan 0.000 0.468 196 G N 0.867 109.651 108.800 -0.026 0.000 2.192 196 G HA2 -0.154 3.814 3.960 0.014 0.000 0.193 196 G HA3 -0.154 3.814 3.960 0.014 0.000 0.193 196 G C -0.150 174.736 174.900 -0.023 0.000 0.999 196 G CA -0.006 45.076 45.100 -0.029 0.000 0.659 196 G HN 0.556 nan 8.290 nan 0.000 0.503 197 E N 0.834 121.028 120.200 -0.009 0.000 2.757 197 E HA 0.076 4.434 4.350 0.014 0.000 0.238 197 E C 0.272 176.867 176.600 -0.007 0.000 1.057 197 E CA 0.613 57.010 56.400 -0.006 0.000 0.952 197 E CB 0.272 29.980 29.700 0.014 0.000 0.934 197 E HN 0.331 nan 8.360 nan 0.000 0.518 198 K N 5.390 125.774 120.400 -0.027 0.000 2.805 198 K HA 0.162 4.490 4.320 0.014 0.000 0.227 198 K C -1.673 174.911 176.600 -0.026 0.000 1.207 198 K CA -1.500 54.774 56.287 -0.022 0.000 1.153 198 K CB 0.698 33.146 32.500 -0.087 0.000 1.688 198 K HN 0.262 nan 8.250 nan 0.000 0.467 199 P HA -0.200 nan 4.420 nan 0.000 0.225 199 P C -0.691 176.432 177.300 -0.295 0.000 1.141 199 P CA 1.103 64.078 63.100 -0.208 0.000 0.774 199 P CB -0.001 31.456 31.700 -0.405 0.000 0.760 200 Y N -0.716 119.562 120.300 -0.036 0.000 2.646 200 Y HA 0.332 4.872 4.550 -0.017 0.000 0.334 200 Y C 0.922 176.798 175.900 -0.039 0.000 1.004 200 Y CA -0.889 57.211 58.100 -0.000 0.000 1.301 200 Y CB 0.773 39.277 38.460 0.073 0.000 1.093 200 Y HN -0.194 nan 8.280 nan 0.000 0.530 201 M N 2.079 121.716 119.600 0.061 0.000 2.233 201 M HA 0.088 4.577 4.480 0.014 0.000 0.350 201 M C 0.125 176.475 176.300 0.083 0.000 1.176 201 M CA -0.217 55.075 55.300 -0.015 0.000 1.150 201 M CB 0.870 33.453 32.600 -0.030 0.000 1.530 201 M HN 0.797 nan 8.290 nan 0.000 0.459 202 C N 5.696 125.031 119.300 0.060 0.000 2.667 202 C HA 0.092 4.561 4.460 0.014 0.000 0.385 202 C C 0.402 175.471 174.990 0.132 0.000 1.299 202 C CA -0.164 58.964 59.018 0.183 0.000 1.554 202 C CB -1.219 26.660 27.740 0.232 0.000 2.275 202 C HN 0.636 nan 8.230 nan 0.000 0.588 203 E N 5.011 125.286 120.200 0.125 0.000 2.055 203 E HA 0.470 4.828 4.350 0.014 0.000 0.274 203 E C -0.560 176.132 176.600 0.153 0.000 0.949 203 E CA 0.173 56.633 56.400 0.099 0.000 0.775 203 E CB 0.477 30.199 29.700 0.037 0.000 1.097 203 E HN 0.972 nan 8.360 nan 0.000 0.404 204 H N 2.134 121.207 119.070 0.004 0.000 2.827 204 H HA -0.086 4.497 4.556 0.045 0.000 0.260 204 H C 0.608 175.886 175.328 -0.084 0.000 1.224 204 H CA 0.354 56.385 56.048 -0.029 0.000 1.737 204 H CB 0.718 30.471 29.762 -0.014 0.000 1.891 204 H HN 0.530 nan 8.280 nan 0.000 0.491 205 E N 1.592 121.711 120.200 -0.136 0.000 5.229 205 E HA -0.287 4.071 4.350 0.014 0.000 0.167 205 E C 0.537 177.093 176.600 -0.073 0.000 1.240 205 E CA 2.552 58.861 56.400 -0.152 0.000 2.124 205 E CB -1.583 28.030 29.700 -0.145 0.000 1.848 205 E HN 1.429 nan 8.360 nan 0.000 0.388 206 G N -0.070 108.705 108.800 -0.041 0.000 3.442 206 G HA2 0.005 3.974 3.960 0.014 0.000 0.224 206 G HA3 0.005 3.974 3.960 0.014 0.000 0.224 206 G C 0.474 175.397 174.900 0.039 0.000 0.988 206 G CA 0.681 45.783 45.100 0.003 0.000 1.133 206 G HN 0.537 nan 8.290 nan 0.000 0.659 207 C N 0.227 119.558 119.300 0.051 0.000 2.544 207 C HA 0.467 4.936 4.460 0.014 0.000 0.280 207 C C 2.115 177.172 174.990 0.111 0.000 1.295 207 C CA 1.885 60.989 59.018 0.143 0.000 1.702 207 C CB -0.598 27.310 27.740 0.281 0.000 2.090 207 C HN 1.310 nan 8.230 nan 0.000 0.493 208 S N 0.400 116.140 115.700 0.066 0.000 3.812 208 S HA -0.186 4.292 4.470 0.014 0.000 0.341 208 S C -0.404 174.180 174.600 -0.027 0.000 1.057 208 S CA 1.198 59.408 58.200 0.017 0.000 1.015 208 S CB -1.614 61.597 63.200 0.018 0.000 0.893 208 S HN 0.944 nan 8.310 nan 0.000 0.476 209 K N 0.227 120.583 120.400 -0.072 0.000 2.435 209 K HA 0.860 5.188 4.320 0.014 0.000 0.251 209 K C -0.805 175.497 176.600 -0.496 0.000 0.954 209 K CA -0.097 56.050 56.287 -0.234 0.000 0.820 209 K CB 1.952 34.346 32.500 -0.177 0.000 1.292 209 K HN 0.411 nan 8.250 nan 0.000 0.436 210 A N 2.487 124.790 122.820 -0.862 0.000 2.539 210 A HA 0.766 5.095 4.320 0.014 0.000 0.296 210 A C -1.685 175.019 177.584 -1.466 0.000 1.073 210 A CA -0.796 50.629 52.037 -1.020 0.000 0.700 210 A CB 0.634 19.411 19.000 -0.371 0.000 1.296 210 A HN 0.532 nan 8.150 nan 0.000 0.405 211 F N 0.485 120.445 119.950 0.018 0.000 2.523 211 F HA 0.461 4.991 4.527 0.005 0.000 0.329 211 F C 1.770 177.629 175.800 0.098 0.000 1.061 211 F CA 0.047 58.059 58.000 0.020 0.000 0.967 211 F CB 2.045 41.025 39.000 -0.034 0.000 1.218 211 F HN 0.620 nan 8.300 nan 0.000 0.480 212 S N 0.023 115.831 115.700 0.180 0.000 2.507 212 S HA -0.030 4.449 4.470 0.014 0.000 0.235 212 S C 0.149 174.872 174.600 0.205 0.000 0.988 212 S CA 0.529 58.820 58.200 0.152 0.000 0.944 212 S CB -0.937 62.300 63.200 0.062 0.000 0.762 212 S HN 0.758 nan 8.310 nan 0.000 0.526 213 N N -0.821 117.928 118.700 0.080 0.000 2.708 213 N HA 0.504 5.253 4.740 0.014 0.000 0.257 213 N C 0.587 175.710 175.510 -0.646 0.000 1.373 213 N CA -0.243 52.603 53.050 -0.340 0.000 0.843 213 N CB 1.176 39.532 38.487 -0.219 0.000 1.503 213 N HN 0.018 nan 8.380 nan 0.000 0.504 214 A N 0.759 122.966 122.820 -1.021 0.000 1.873 214 A HA -0.138 4.190 4.320 0.014 0.000 0.215 214 A C 2.243 179.640 177.584 -0.312 0.000 1.186 214 A CA 2.369 53.950 52.037 -0.760 0.000 0.616 214 A CB -1.029 17.629 19.000 -0.569 0.000 0.823 214 A HN 0.794 nan 8.150 nan 0.000 0.442 215 S N 0.042 115.591 115.700 -0.252 0.000 2.343 215 S HA -0.212 4.266 4.470 0.014 0.000 0.219 215 S C 1.615 176.100 174.600 -0.190 0.000 1.033 215 S CA 1.795 59.894 58.200 -0.168 0.000 1.014 215 S CB -0.641 62.480 63.200 -0.131 0.000 0.915 215 S HN 0.533 nan 8.310 nan 0.000 0.435 216 D N 0.682 120.950 120.400 -0.219 0.000 2.311 216 D HA -0.088 4.560 4.640 0.014 0.000 0.212 216 D C 2.008 177.917 176.300 -0.652 0.000 0.972 216 D CA 0.542 54.343 54.000 -0.332 0.000 0.887 216 D CB -0.344 40.300 40.800 -0.261 0.000 0.915 216 D HN 0.456 nan 8.370 nan 0.000 0.497 217 R N 0.471 120.716 120.500 -0.424 0.000 2.161 217 R HA 0.070 4.419 4.340 0.014 0.000 0.213 217 R C 1.778 177.970 176.300 -0.180 0.000 1.055 217 R CA 0.779 56.642 56.100 -0.396 0.000 0.996 217 R CB 0.157 30.635 30.300 0.297 0.000 0.901 217 R HN 0.059 nan 8.270 nan 0.000 0.456 218 A N 1.500 124.240 122.820 -0.134 0.000 1.975 218 A HA -0.008 4.320 4.320 0.014 0.000 0.215 218 A C 1.651 179.213 177.584 -0.037 0.000 1.170 218 A CA 0.519 52.529 52.037 -0.044 0.000 0.656 218 A CB -0.063 18.915 19.000 -0.035 0.000 0.821 218 A HN 0.180 nan 8.150 nan 0.000 0.449 219 K N -0.479 119.865 120.400 -0.095 0.000 1.992 219 K HA -0.233 4.096 4.320 0.014 0.000 0.227 219 K C 1.766 178.343 176.600 -0.039 0.000 1.016 219 K CA 1.625 57.870 56.287 -0.070 0.000 1.059 219 K CB -1.100 31.330 32.500 -0.118 0.000 0.752 219 K HN 0.661 nan 8.250 nan 0.000 0.449 220 H N 1.105 120.050 119.070 -0.209 0.000 2.278 220 H HA -0.357 4.206 4.556 0.012 0.000 0.267 220 H C 2.413 177.772 175.328 0.053 0.000 1.157 220 H CA 3.202 59.173 56.048 -0.129 0.000 1.192 220 H CB -0.396 29.203 29.762 -0.273 0.000 1.443 220 H HN 0.478 nan 8.280 nan 0.000 0.516 221 Q N 0.084 120.065 119.800 0.300 0.000 2.014 221 Q HA -0.204 4.144 4.340 0.014 0.000 0.207 221 Q C 1.985 178.090 176.000 0.175 0.000 0.993 221 Q CA 2.366 58.373 55.803 0.341 0.000 0.850 221 Q CB -0.126 28.761 28.738 0.247 0.000 0.916 221 Q HN 0.682 nan 8.270 nan 0.000 0.417 222 N N -0.166 118.589 118.700 0.091 0.000 2.148 222 N HA -0.058 4.690 4.740 0.014 0.000 0.186 222 N C 1.853 177.392 175.510 0.047 0.000 1.031 222 N CA 1.463 54.556 53.050 0.071 0.000 0.848 222 N CB -0.333 38.185 38.487 0.052 0.000 1.005 222 N HN 0.314 nan 8.380 nan 0.000 0.427 223 R N 0.626 121.133 120.500 0.012 0.000 2.075 223 R HA -0.005 4.344 4.340 0.014 0.000 0.230 223 R C 2.095 178.336 176.300 -0.099 0.000 1.140 223 R CA 1.582 57.675 56.100 -0.013 0.000 0.928 223 R CB -1.053 29.247 30.300 -0.000 0.000 0.834 223 R HN 0.084 nan 8.270 nan 0.000 0.429 224 T N 0.578 114.984 114.554 -0.246 0.000 2.996 224 T HA -0.105 4.254 4.350 0.014 0.000 0.271 224 T C 0.617 174.995 174.700 -0.537 0.000 1.126 224 T CA 1.032 62.860 62.100 -0.453 0.000 1.103 224 T CB -0.193 68.212 68.868 -0.772 0.000 0.870 224 T HN 0.371 nan 8.240 nan 0.000 0.528 225 H N -0.210 118.780 119.070 -0.134 0.000 2.492 225 H HA 0.294 4.860 4.556 0.017 0.000 0.264 225 H C 1.910 177.218 175.328 -0.034 0.000 1.150 225 H CA 0.279 56.290 56.048 -0.063 0.000 0.962 225 H CB 0.347 30.089 29.762 -0.033 0.000 1.766 225 H HN 0.365 nan 8.280 nan 0.000 0.589 226 S N 2.350 118.060 115.700 0.017 0.000 2.398 226 S HA -0.343 4.136 4.470 0.014 0.000 0.220 226 S C 1.700 176.307 174.600 0.011 0.000 1.038 226 S CA 1.999 60.207 58.200 0.013 0.000 1.080 226 S CB -0.222 62.977 63.200 -0.002 0.000 1.039 226 S HN 0.827 nan 8.310 nan 0.000 0.419 227 N N 0.587 119.285 118.700 -0.004 0.000 2.629 227 N HA -0.322 4.426 4.740 0.014 0.000 0.220 227 N C -0.511 174.989 175.510 -0.017 0.000 0.198 227 N CA 1.830 54.874 53.050 -0.009 0.000 4.104 227 N CB -2.088 36.398 38.487 -0.002 0.000 0.889 227 N HN 0.718 nan 8.380 nan 0.000 0.227 228 E N 1.801 121.991 120.200 -0.015 0.000 2.374 228 E HA 0.346 4.704 4.350 0.014 0.000 0.260 228 E C -0.632 175.956 176.600 -0.019 0.000 1.101 228 E CA 0.024 56.408 56.400 -0.027 0.000 0.907 228 E CB 0.656 30.335 29.700 -0.035 0.000 1.014 228 E HN 0.425 nan 8.360 nan 0.000 0.427 229 K N 2.165 122.545 120.400 -0.033 0.000 2.656 229 K HA 0.249 4.578 4.320 0.014 0.000 0.241 229 K C -2.417 174.146 176.600 -0.060 0.000 0.967 229 K CA -1.572 54.714 56.287 -0.001 0.000 0.946 229 K CB 1.998 34.501 32.500 0.005 0.000 1.164 229 K HN 0.180 nan 8.250 nan 0.000 0.459 230 P HA 0.061 nan 4.420 nan 0.000 0.267 230 P C -0.628 176.310 177.300 -0.603 0.000 1.289 230 P CA 0.108 62.982 63.100 -0.378 0.000 0.866 230 P CB 0.118 31.552 31.700 -0.443 0.000 1.309 231 Y N 1.227 121.557 120.300 0.051 0.000 2.826 231 Y HA 0.157 4.714 4.550 0.012 0.000 0.371 231 Y C 1.130 177.096 175.900 0.111 0.000 1.252 231 Y CA -1.165 56.976 58.100 0.068 0.000 1.813 231 Y CB -0.666 37.836 38.460 0.071 0.000 1.913 231 Y HN -0.202 nan 8.280 nan 0.000 0.447 232 V N -1.208 118.740 119.914 0.056 0.000 2.585 232 V HA 0.068 4.196 4.120 0.014 0.000 0.296 232 V C 0.748 176.893 176.094 0.084 0.000 1.035 232 V CA -1.677 60.654 62.300 0.051 0.000 1.084 232 V CB 0.206 32.021 31.823 -0.014 0.000 0.953 232 V HN 0.678 nan 8.190 nan 0.000 0.483 233 C N 6.094 125.457 119.300 0.105 0.000 2.605 233 C HA 0.606 5.074 4.460 0.014 0.000 0.404 233 C C 0.869 175.874 174.990 0.026 0.000 1.284 233 C CA -0.552 58.522 59.018 0.094 0.000 2.199 233 C CB 0.004 27.854 27.740 0.184 0.000 2.647 233 C HN 1.074 nan 8.230 nan 0.000 0.604 234 K N 4.680 125.067 120.400 -0.021 0.000 3.147 234 K HA 0.568 4.896 4.320 0.014 0.000 0.214 234 K C -0.929 175.620 176.600 -0.084 0.000 1.221 234 K CA 0.203 56.468 56.287 -0.037 0.000 1.117 234 K CB -0.072 32.415 32.500 -0.022 0.000 1.278 234 K HN 0.600 nan 8.250 nan 0.000 0.479 235 L N 2.016 123.163 121.223 -0.126 0.000 2.333 235 L HA 0.457 4.805 4.340 0.014 0.000 0.280 235 L C -2.390 174.474 176.870 -0.010 0.000 1.004 235 L CA -2.298 52.463 54.840 -0.132 0.000 0.820 235 L CB 1.752 43.621 42.059 -0.317 0.000 1.247 235 L HN 0.150 nan 8.230 nan 0.000 0.416 236 P HA 0.193 nan 4.420 nan 0.000 0.263 236 P C 0.566 177.897 177.300 0.051 0.000 1.195 236 P CA 0.274 63.389 63.100 0.024 0.000 0.762 236 P CB 0.693 32.402 31.700 0.015 0.000 0.799 237 G N 1.308 110.140 108.800 0.053 0.000 2.141 237 G HA2 -0.221 3.747 3.960 0.014 0.000 0.195 237 G HA3 -0.221 3.747 3.960 0.014 0.000 0.195 237 G C 0.404 175.357 174.900 0.089 0.000 1.012 237 G CA -0.087 45.049 45.100 0.060 0.000 0.696 237 G HN 0.661 nan 8.290 nan 0.000 0.508 238 C N -1.813 117.550 119.300 0.104 0.000 3.066 238 C HA 0.540 5.008 4.460 0.014 0.000 0.277 238 C C 2.261 177.302 174.990 0.084 0.000 2.279 238 C CA 2.312 61.420 59.018 0.150 0.000 1.720 238 C CB -0.204 27.679 27.740 0.240 0.000 1.478 238 C HN 1.314 nan 8.230 nan 0.000 0.723 239 T N 0.678 115.269 114.554 0.061 0.000 6.386 239 T HA -0.147 4.212 4.350 0.014 0.000 0.278 239 T C -0.255 174.432 174.700 -0.021 0.000 2.163 239 T CA 0.779 62.888 62.100 0.015 0.000 3.541 239 T CB -1.255 67.616 68.868 0.006 0.000 1.383 239 T HN 0.503 nan 8.240 nan 0.000 1.186 240 K N 2.823 123.218 120.400 -0.009 0.000 2.419 240 K HA 0.174 4.503 4.320 0.014 0.000 0.282 240 K C 0.831 177.332 176.600 -0.166 0.000 1.056 240 K CA 0.388 56.596 56.287 -0.132 0.000 1.035 240 K CB 0.314 32.744 32.500 -0.117 0.000 0.921 240 K HN 0.720 nan 8.250 nan 0.000 0.472 241 R N 2.207 122.491 120.500 -0.359 0.000 2.725 241 R HA 0.464 4.812 4.340 0.014 0.000 0.277 241 R C -1.132 174.923 176.300 -0.409 0.000 0.987 241 R CA -0.737 55.258 56.100 -0.174 0.000 0.901 241 R CB 0.995 31.240 30.300 -0.092 0.000 1.207 241 R HN 0.219 nan 8.270 nan 0.000 0.463 242 Y N -0.587 119.733 120.300 0.032 0.000 2.634 242 Y HA 0.358 4.916 4.550 0.013 0.000 0.340 242 Y C 1.528 177.546 175.900 0.196 0.000 1.058 242 Y CA -0.946 57.196 58.100 0.070 0.000 1.081 242 Y CB 1.537 40.019 38.460 0.036 0.000 1.295 242 Y HN 0.748 nan 8.280 nan 0.000 0.487 243 T N -2.854 111.886 114.554 0.311 0.000 2.896 243 T HA -0.019 4.339 4.350 0.014 0.000 0.263 243 T C 0.103 174.980 174.700 0.295 0.000 1.050 243 T CA 1.276 63.547 62.100 0.287 0.000 1.140 243 T CB -0.145 68.796 68.868 0.122 0.000 0.877 243 T HN 0.675 nan 8.240 nan 0.000 0.457 244 D N 0.934 121.333 120.400 -0.003 0.000 2.575 244 D HA 0.298 4.946 4.640 0.014 0.000 0.236 244 D C -2.660 173.275 176.300 -0.608 0.000 1.075 244 D CA -2.522 51.227 54.000 -0.418 0.000 0.860 244 D CB 2.213 42.891 40.800 -0.204 0.000 1.475 244 D HN -0.188 nan 8.370 nan 0.000 0.474 245 P HA -0.062 nan 4.420 nan 0.000 0.223 245 P C 1.169 178.301 177.300 -0.280 0.000 1.144 245 P CA 0.944 63.708 63.100 -0.560 0.000 0.783 245 P CB 0.369 31.811 31.700 -0.430 0.000 0.771 246 S N -1.220 114.330 115.700 -0.249 0.000 2.356 246 S HA -0.055 4.423 4.470 0.014 0.000 0.219 246 S C 2.037 176.532 174.600 -0.175 0.000 1.036 246 S CA 1.183 59.285 58.200 -0.164 0.000 0.965 246 S CB -0.620 62.507 63.200 -0.122 0.000 0.864 246 S HN 0.156 nan 8.310 nan 0.000 0.471 247 S N 1.930 117.515 115.700 -0.191 0.000 2.370 247 S HA -0.044 4.435 4.470 0.014 0.000 0.226 247 S C 1.698 175.923 174.600 -0.624 0.000 1.033 247 S CA 0.854 58.893 58.200 -0.269 0.000 1.011 247 S CB -0.519 62.627 63.200 -0.090 0.000 0.852 247 S HN 0.363 nan 8.310 nan 0.000 0.457 248 L N 1.710 122.621 121.223 -0.520 0.000 1.910 248 L HA -0.179 4.169 4.340 0.014 0.000 0.221 248 L C 2.646 179.361 176.870 -0.258 0.000 1.084 248 L CA 1.675 56.215 54.840 -0.501 0.000 0.779 248 L CB -0.513 41.507 42.059 -0.065 0.000 0.888 248 L HN 0.244 nan 8.230 nan 0.000 0.432 249 R N 0.119 120.547 120.500 -0.120 0.000 2.386 249 R HA -0.370 3.978 4.340 0.014 0.000 0.252 249 R C 2.275 178.544 176.300 -0.050 0.000 1.058 249 R CA 2.873 58.937 56.100 -0.061 0.000 0.938 249 R CB -0.663 29.595 30.300 -0.070 0.000 0.931 249 R HN 0.450 nan 8.270 nan 0.000 0.455 250 K N -0.747 119.595 120.400 -0.097 0.000 2.148 250 K HA -0.213 4.115 4.320 0.014 0.000 0.204 250 K C 2.102 178.689 176.600 -0.022 0.000 1.050 250 K CA 1.951 58.199 56.287 -0.064 0.000 0.942 250 K CB -0.245 32.208 32.500 -0.078 0.000 0.724 250 K HN 0.585 nan 8.250 nan 0.000 0.446 251 H N -0.534 118.426 119.070 -0.184 0.000 2.294 251 H HA 0.018 4.583 4.556 0.014 0.000 0.306 251 H C 0.691 176.050 175.328 0.050 0.000 1.065 251 H CA 1.163 57.157 56.048 -0.090 0.000 1.343 251 H CB 0.015 29.725 29.762 -0.087 0.000 1.396 251 H HN -0.094 nan 8.280 nan 0.000 0.506 252 V N 2.522 122.656 119.914 0.367 0.000 2.359 252 V HA -0.061 4.067 4.120 0.014 0.000 0.283 252 V C 0.275 176.452 176.094 0.138 0.000 1.732 252 V CA 1.620 64.154 62.300 0.390 0.000 1.675 252 V CB -1.598 30.378 31.823 0.255 0.000 1.395 252 V HN 0.830 nan 8.190 nan 0.000 0.465 253 K N -2.094 118.310 120.400 0.007 0.000 1.429 253 K HA -0.093 4.235 4.320 0.014 0.000 0.089 253 K C 1.149 177.711 176.600 -0.063 0.000 2.304 253 K CA 0.770 57.050 56.287 -0.011 0.000 1.024 253 K CB -0.532 31.969 32.500 0.002 0.000 2.538 253 K HN 0.096 nan 8.250 nan 0.000 0.354 254 T N 0.266 114.758 114.554 -0.104 0.000 2.901 254 T HA 0.131 4.489 4.350 0.014 0.000 0.252 254 T C 1.564 176.156 174.700 -0.181 0.000 1.035 254 T CA 1.244 63.281 62.100 -0.106 0.000 1.142 254 T CB -0.130 68.696 68.868 -0.070 0.000 0.869 254 T HN 0.352 nan 8.240 nan 0.000 0.442 255 V N 2.191 121.890 119.914 -0.359 0.000 2.344 255 V HA 0.165 4.293 4.120 0.014 0.000 0.198 255 V C 1.628 177.401 176.094 -0.534 0.000 1.042 255 V CA 0.462 62.412 62.300 -0.583 0.000 1.150 255 V CB -1.294 30.065 31.823 -0.773 0.000 0.716 255 V HN 0.559 nan 8.190 nan 0.000 0.472 256 H N 1.417 120.336 119.070 -0.252 0.000 1.754 256 H HA 0.269 4.833 4.556 0.014 0.000 0.342 256 H C 1.254 176.533 175.328 -0.082 0.000 2.259 256 H CA 0.861 56.841 56.048 -0.114 0.000 1.286 256 H CB -1.226 28.494 29.762 -0.069 0.000 1.565 256 H HN 1.189 nan 8.280 nan 0.000 0.415 257 G N 0.000 108.889 108.800 0.148 0.000 5.446 257 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 257 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 257 G CA 0.000 45.135 45.100 0.059 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925