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 2z6d_1_A DATA FIRST_RESID 123 DATA SEQUENCE ELKTALSTLQ QTFVVSDATQ PHCPIVYASS GFFTMTGYSS KEIVGRNCRF DATA SEQUENCE LQGPDTDKNE VAKIRDCVKN GKSYCGRLLN YKKDGTPFWN LLTVTPIKDD DATA SEQUENCE QGNTIKFIGM QVEVSKYT 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 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E C 0.000 176.578 176.600 -0.037 0.000 1.382 123 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 123 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 124 L N 2.341 123.526 121.223 -0.063 0.000 2.017 124 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 124 L C 1.971 178.760 176.870 -0.135 0.000 1.073 124 L CA 1.804 56.581 54.840 -0.106 0.000 0.745 124 L CB -0.261 41.722 42.059 -0.126 0.000 0.894 124 L HN 0.159 nan 8.230 nan 0.000 0.432 125 K N -0.930 119.420 120.400 -0.082 0.000 2.074 125 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 125 K C 1.833 178.486 176.600 0.088 0.000 1.048 125 K CA 2.088 58.405 56.287 0.050 0.000 0.926 125 K CB -0.497 32.071 32.500 0.113 0.000 0.713 125 K HN 0.412 nan 8.250 nan 0.000 0.444 126 T N 1.298 115.879 114.554 0.045 0.000 2.674 126 T HA -0.145 4.204 4.350 -0.001 0.000 0.265 126 T C 2.132 176.852 174.700 0.034 0.000 1.039 126 T CA 1.396 63.527 62.100 0.052 0.000 1.150 126 T CB -0.431 68.456 68.868 0.032 0.000 0.864 126 T HN 0.365 nan 8.240 nan 0.000 0.427 127 A N 1.588 124.407 122.820 -0.002 0.000 1.884 127 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 127 A C 2.359 179.938 177.584 -0.009 0.000 1.197 127 A CA 1.698 53.727 52.037 -0.013 0.000 0.637 127 A CB -1.173 17.804 19.000 -0.039 0.000 0.827 127 A HN 0.485 nan 8.150 nan 0.000 0.450 128 L N 0.253 121.448 121.223 -0.046 0.000 2.012 128 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 128 L C 3.104 180.039 176.870 0.109 0.000 1.073 128 L CA 1.911 56.731 54.840 -0.034 0.000 0.748 128 L CB -0.637 41.246 42.059 -0.292 0.000 0.891 128 L HN 0.663 nan 8.230 nan 0.000 0.431 129 S N -1.597 114.199 115.700 0.159 0.000 2.382 129 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 129 S C 1.914 176.578 174.600 0.105 0.000 1.027 129 S CA 1.632 59.933 58.200 0.168 0.000 0.991 129 S CB -0.895 62.408 63.200 0.172 0.000 0.823 129 S HN 0.387 nan 8.310 nan 0.000 0.469 130 T N 3.276 117.874 114.554 0.074 0.000 2.759 130 T HA 0.077 4.426 4.350 -0.001 0.000 0.269 130 T C 1.522 176.253 174.700 0.052 0.000 1.042 130 T CA 1.418 63.550 62.100 0.053 0.000 1.140 130 T CB -0.561 68.328 68.868 0.035 0.000 0.864 130 T HN 0.394 nan 8.240 nan 0.000 0.455 131 L N 0.864 122.120 121.223 0.055 0.000 2.610 131 L HA 0.080 4.420 4.340 -0.001 0.000 0.232 131 L C 0.631 177.545 176.870 0.075 0.000 1.149 131 L CA 0.268 55.141 54.840 0.055 0.000 0.872 131 L CB -0.910 41.176 42.059 0.045 0.000 0.992 131 L HN 0.367 nan 8.230 nan 0.000 0.447 132 Q N -0.052 119.803 119.800 0.091 0.000 2.434 132 Q HA -0.266 4.074 4.340 -0.001 0.000 0.299 132 Q C 0.191 176.270 176.000 0.131 0.000 1.286 132 Q CA 0.446 56.312 55.803 0.104 0.000 0.872 132 Q CB -1.413 27.371 28.738 0.076 0.000 1.193 132 Q HN 0.424 nan 8.270 nan 0.000 0.466 133 Q N 0.774 120.679 119.800 0.174 0.000 2.303 133 Q HA 0.273 4.612 4.340 -0.001 0.000 0.257 133 Q C -0.682 175.517 176.000 0.332 0.000 0.941 133 Q CA -0.021 55.910 55.803 0.213 0.000 0.931 133 Q CB 1.271 30.115 28.738 0.176 0.000 1.215 133 Q HN 0.187 nan 8.270 nan 0.000 0.437 134 T N 5.827 120.545 114.554 0.272 0.000 2.888 134 T HA 0.444 4.794 4.350 -0.001 0.000 0.301 134 T C -0.543 174.403 174.700 0.409 0.000 1.001 134 T CA 0.292 62.565 62.100 0.288 0.000 1.147 134 T CB -0.320 68.681 68.868 0.223 0.000 0.931 134 T HN 0.490 nan 8.240 nan 0.000 0.541 135 F N 1.075 121.151 119.950 0.210 0.000 2.693 135 F HA 0.733 5.260 4.527 -0.001 0.000 0.309 135 F C -1.079 174.776 175.800 0.093 0.000 1.129 135 F CA -1.598 56.501 58.000 0.165 0.000 0.948 135 F CB 0.941 40.032 39.000 0.151 0.000 1.315 135 F HN 0.462 nan 8.300 nan 0.000 0.447 136 V N -0.068 119.927 119.914 0.136 0.000 3.074 136 V HA 0.945 5.065 4.120 -0.001 0.000 0.314 136 V C -1.522 174.720 176.094 0.247 0.000 1.117 136 V CA -1.148 61.134 62.300 -0.029 0.000 1.014 136 V CB 1.523 33.166 31.823 -0.300 0.000 1.057 136 V HN 0.930 nan 8.190 nan 0.000 0.438 137 V N 1.710 121.756 119.914 0.221 0.000 2.540 137 V HA 0.691 4.810 4.120 -0.001 0.000 0.302 137 V C 0.070 176.260 176.094 0.160 0.000 1.035 137 V CA -0.105 62.338 62.300 0.239 0.000 0.873 137 V CB 1.714 33.702 31.823 0.276 0.000 0.992 137 V HN 1.071 nan 8.190 nan 0.000 0.428 138 S N 2.143 117.948 115.700 0.174 0.000 2.532 138 S HA 0.474 4.943 4.470 -0.001 0.000 0.301 138 S C -0.921 173.783 174.600 0.173 0.000 1.083 138 S CA -0.523 57.773 58.200 0.159 0.000 1.025 138 S CB 1.731 65.029 63.200 0.163 0.000 1.056 138 S HN 0.864 nan 8.310 nan 0.000 0.494 139 D N 1.659 122.139 120.400 0.133 0.000 2.412 139 D HA 0.469 5.108 4.640 -0.001 0.000 0.224 139 D C 0.566 176.935 176.300 0.116 0.000 1.093 139 D CA -0.636 53.425 54.000 0.102 0.000 0.850 139 D CB 1.282 42.123 40.800 0.069 0.000 1.046 139 D HN 0.506 nan 8.370 nan 0.000 0.507 140 A N 2.788 125.684 122.820 0.126 0.000 2.209 140 A HA -0.066 4.254 4.320 -0.001 0.000 0.212 140 A C 1.810 179.431 177.584 0.063 0.000 1.158 140 A CA 1.320 53.443 52.037 0.143 0.000 0.742 140 A CB -0.462 18.616 19.000 0.131 0.000 0.790 140 A HN 0.604 nan 8.150 nan 0.000 0.472 141 T N -3.151 111.423 114.554 0.033 0.000 3.148 141 T HA 0.109 4.459 4.350 -0.001 0.000 0.253 141 T C 0.590 175.293 174.700 0.005 0.000 1.134 141 T CA 0.156 62.263 62.100 0.012 0.000 1.051 141 T CB -0.032 68.838 68.868 0.002 0.000 0.959 141 T HN 0.270 nan 8.240 nan 0.000 0.525 142 Q N 1.780 121.588 119.800 0.013 0.000 2.306 142 Q HA 0.476 4.816 4.340 -0.001 0.000 0.265 142 Q C -2.860 173.114 176.000 -0.044 0.000 1.022 142 Q CA -2.679 53.120 55.803 -0.007 0.000 0.853 142 Q CB 1.760 30.508 28.738 0.018 0.000 1.327 142 Q HN 0.165 nan 8.270 nan 0.000 0.449 143 P HA -0.013 nan 4.420 nan 0.000 0.265 143 P C -0.613 176.504 177.300 -0.305 0.000 1.193 143 P CA 0.531 63.425 63.100 -0.344 0.000 0.765 143 P CB 0.320 31.715 31.700 -0.509 0.000 0.823 144 H N -0.232 118.855 119.070 0.029 0.000 3.211 144 H HA -0.194 4.362 4.556 -0.001 0.000 0.240 144 H C 0.374 175.718 175.328 0.028 0.000 1.148 144 H CA 0.377 56.438 56.048 0.022 0.000 1.160 144 H CB -2.181 27.591 29.762 0.017 0.000 1.232 144 H HN 0.670 nan 8.280 nan 0.000 0.321 145 C N 0.735 120.098 119.300 0.106 0.000 4.067 145 C HA -0.131 4.328 4.460 -0.001 0.000 0.305 145 C C -1.611 173.440 174.990 0.102 0.000 1.305 145 C CA -0.161 58.922 59.018 0.109 0.000 2.111 145 C CB -1.060 26.734 27.740 0.090 0.000 1.339 145 C HN 0.512 nan 8.230 nan 0.000 0.668 146 P HA 0.338 nan 4.420 nan 0.000 0.275 146 P C 0.208 177.554 177.300 0.076 0.000 1.228 146 P CA 0.077 63.229 63.100 0.087 0.000 0.786 146 P CB 0.563 32.310 31.700 0.078 0.000 0.927 147 I N 2.232 122.838 120.570 0.061 0.000 2.741 147 I HA -0.104 4.065 4.170 -0.001 0.000 0.288 147 I C 1.793 177.934 176.117 0.041 0.000 1.192 147 I CA 0.331 61.651 61.300 0.033 0.000 1.426 147 I CB 0.491 38.483 38.000 -0.014 0.000 1.367 147 I HN 0.225 nan 8.210 nan 0.000 0.563 148 V N 4.154 124.110 119.914 0.070 0.000 3.661 148 V HA 0.252 4.371 4.120 -0.001 0.000 0.271 148 V C -0.114 176.068 176.094 0.147 0.000 1.315 148 V CA 0.013 62.369 62.300 0.093 0.000 1.072 148 V CB -0.473 31.410 31.823 0.100 0.000 0.830 148 V HN 0.703 nan 8.190 nan 0.000 0.443 149 Y N 0.208 120.492 120.300 -0.026 0.000 2.480 149 Y HA 0.740 5.289 4.550 -0.001 0.000 0.329 149 Y C -0.877 174.930 175.900 -0.155 0.000 1.127 149 Y CA -0.300 57.768 58.100 -0.053 0.000 1.037 149 Y CB 1.545 40.010 38.460 0.007 0.000 1.320 149 Y HN 0.228 nan 8.280 nan 0.000 0.446 150 A N 3.662 125.974 122.820 -0.846 0.000 2.393 150 A HA 0.671 4.990 4.320 -0.001 0.000 0.306 150 A C -0.623 176.406 177.584 -0.925 0.000 1.050 150 A CA -0.256 51.330 52.037 -0.752 0.000 0.724 150 A CB 0.988 19.669 19.000 -0.531 0.000 1.248 150 A HN 1.031 nan 8.150 nan 0.000 0.424 151 S N 1.345 116.586 115.700 -0.765 0.000 2.600 151 S HA 0.264 4.734 4.470 -0.001 0.000 0.265 151 S C 1.398 175.903 174.600 -0.157 0.000 1.325 151 S CA 0.253 58.143 58.200 -0.517 0.000 1.002 151 S CB 0.843 63.688 63.200 -0.592 0.000 0.921 151 S HN 1.775 nan 8.310 nan 0.000 0.554 152 S N 1.185 116.864 115.700 -0.036 0.000 2.399 152 S HA -0.026 4.444 4.470 -0.001 0.000 0.231 152 S C 1.989 176.665 174.600 0.127 0.000 1.022 152 S CA 0.869 59.110 58.200 0.068 0.000 0.983 152 S CB -1.578 61.672 63.200 0.083 0.000 0.803 152 S HN 1.106 nan 8.310 nan 0.000 0.480 153 G N 0.369 109.228 108.800 0.099 0.000 2.448 153 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.219 153 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.219 153 G C 1.091 176.043 174.900 0.087 0.000 1.127 153 G CA 0.643 45.794 45.100 0.085 0.000 0.766 153 G HN 0.529 nan 8.290 nan 0.000 0.552 154 F N 0.647 120.597 119.950 0.001 0.000 2.134 154 F HA 0.006 4.532 4.527 -0.001 0.000 0.299 154 F C 2.118 177.976 175.800 0.098 0.000 1.097 154 F CA 1.378 59.399 58.000 0.035 0.000 1.264 154 F CB -0.227 38.779 39.000 0.011 0.000 1.001 154 F HN 0.165 nan 8.300 nan 0.000 0.479 155 F N 0.886 120.892 119.950 0.093 0.000 2.075 155 F HA -0.168 4.358 4.527 -0.001 0.000 0.297 155 F C 2.356 178.107 175.800 -0.082 0.000 1.113 155 F CA 2.286 60.292 58.000 0.009 0.000 1.218 155 F CB -1.245 37.775 39.000 0.033 0.000 0.984 155 F HN -0.115 nan 8.300 nan 0.000 0.472 156 T N 1.671 116.009 114.554 -0.361 0.000 2.665 156 T HA -0.332 4.018 4.350 -0.001 0.000 0.268 156 T C 2.075 176.485 174.700 -0.483 0.000 1.035 156 T CA 2.189 63.983 62.100 -0.510 0.000 1.151 156 T CB -0.526 68.221 68.868 -0.201 0.000 0.862 156 T HN 0.460 nan 8.240 nan 0.000 0.438 157 M N 1.271 120.642 119.600 -0.382 0.000 2.099 157 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 157 M C 2.344 178.283 176.300 -0.602 0.000 1.067 157 M CA 2.051 57.069 55.300 -0.471 0.000 1.124 157 M CB -0.226 32.132 32.600 -0.404 0.000 1.353 157 M HN 0.399 nan 8.290 nan 0.000 0.410 158 T N -3.870 110.366 114.554 -0.530 0.000 3.037 158 T HA 0.348 4.698 4.350 -0.001 0.000 0.251 158 T C 1.473 176.009 174.700 -0.274 0.000 1.079 158 T CA 0.662 62.549 62.100 -0.355 0.000 1.067 158 T CB 0.159 68.875 68.868 -0.252 0.000 0.948 158 T HN 0.683 nan 8.240 nan 0.000 0.496 159 G N 0.580 109.145 108.800 -0.392 0.000 2.184 159 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.264 159 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.264 159 G C -0.130 174.763 174.900 -0.011 0.000 0.975 159 G CA 0.275 45.162 45.100 -0.356 0.000 0.642 159 G HN 0.660 nan 8.290 nan 0.000 0.536 160 Y N 1.965 122.397 120.300 0.220 0.000 2.320 160 Y HA 0.519 5.068 4.550 -0.001 0.000 0.334 160 Y C 1.214 177.337 175.900 0.372 0.000 1.055 160 Y CA -0.119 58.142 58.100 0.268 0.000 1.143 160 Y CB 1.469 40.069 38.460 0.233 0.000 1.193 160 Y HN 0.335 nan 8.280 nan 0.000 0.477 161 S N 0.552 116.426 115.700 0.290 0.000 2.592 161 S HA 0.078 4.547 4.470 -0.001 0.000 0.271 161 S C 1.124 175.773 174.600 0.082 0.000 1.326 161 S CA -0.514 57.701 58.200 0.024 0.000 1.024 161 S CB 1.412 64.527 63.200 -0.143 0.000 0.921 161 S HN 0.749 nan 8.310 nan 0.000 0.527 162 S N 1.137 116.843 115.700 0.010 0.000 2.407 162 S HA -0.188 4.281 4.470 -0.001 0.000 0.235 162 S C 1.768 176.347 174.600 -0.036 0.000 1.036 162 S CA 1.741 59.928 58.200 -0.021 0.000 1.013 162 S CB -0.518 62.632 63.200 -0.084 0.000 0.820 162 S HN 0.862 nan 8.310 nan 0.000 0.476 163 K N 0.970 121.344 120.400 -0.045 0.000 2.147 163 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 163 K C 1.773 178.346 176.600 -0.046 0.000 1.049 163 K CA 1.386 57.646 56.287 -0.044 0.000 0.936 163 K CB -0.040 32.431 32.500 -0.048 0.000 0.722 163 K HN 0.353 nan 8.250 nan 0.000 0.446 164 E N -0.294 119.887 120.200 -0.032 0.000 2.318 164 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 164 E C 1.654 178.116 176.600 -0.229 0.000 0.998 164 E CA 0.901 57.256 56.400 -0.075 0.000 0.859 164 E CB 0.203 29.936 29.700 0.054 0.000 0.812 164 E HN 0.516 nan 8.360 nan 0.000 0.492 165 I N -3.277 117.202 120.570 -0.151 0.000 3.718 165 I HA 0.107 4.277 4.170 -0.001 0.000 0.297 165 I C 0.456 176.531 176.117 -0.070 0.000 1.220 165 I CA -0.190 61.000 61.300 -0.184 0.000 1.381 165 I CB 0.322 38.376 38.000 0.089 0.000 1.238 165 I HN -0.329 nan 8.210 nan 0.000 0.448 166 V N 3.956 123.839 119.914 -0.053 0.000 2.540 166 V HA 0.386 4.505 4.120 -0.001 0.000 0.297 166 V C 1.512 177.594 176.094 -0.020 0.000 1.024 166 V CA 1.098 63.376 62.300 -0.036 0.000 1.105 166 V CB -0.290 31.510 31.823 -0.038 0.000 0.938 166 V HN 0.844 nan 8.190 nan 0.000 0.482 167 G N 4.443 113.246 108.800 0.005 0.000 2.175 167 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 167 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 167 G C 0.164 175.081 174.900 0.027 0.000 0.982 167 G CA 0.179 45.290 45.100 0.018 0.000 0.641 167 G HN 0.629 nan 8.290 nan 0.000 0.527 168 R N 0.061 120.578 120.500 0.029 0.000 2.758 168 R HA 0.592 4.932 4.340 -0.001 0.000 0.265 168 R C 0.213 176.591 176.300 0.131 0.000 1.016 168 R CA -0.749 55.387 56.100 0.060 0.000 1.040 168 R CB 0.505 30.803 30.300 -0.003 0.000 1.152 168 R HN 0.176 nan 8.270 nan 0.000 0.503 169 N N 0.326 119.113 118.700 0.145 0.000 2.529 169 N HA -0.015 4.724 4.740 -0.001 0.000 0.278 169 N C 0.265 175.882 175.510 0.180 0.000 1.146 169 N CA -0.035 53.089 53.050 0.124 0.000 0.980 169 N CB 1.119 39.646 38.487 0.068 0.000 1.124 169 N HN 0.536 nan 8.380 nan 0.000 0.458 170 C N 3.009 122.312 119.300 0.006 0.000 2.460 170 C HA -0.034 4.425 4.460 -0.001 0.000 0.291 170 C C 2.358 177.058 174.990 -0.483 0.000 1.493 170 C CA 0.169 59.008 59.018 -0.300 0.000 1.748 170 C CB -1.585 26.039 27.740 -0.193 0.000 1.656 170 C HN 0.772 nan 8.230 nan 0.000 0.576 171 R N 0.920 121.298 120.500 -0.205 0.000 2.249 171 R HA -0.167 4.173 4.340 -0.001 0.000 0.230 171 R C 1.815 178.029 176.300 -0.143 0.000 1.121 171 R CA 2.065 58.071 56.100 -0.157 0.000 0.997 171 R CB -1.106 29.152 30.300 -0.069 0.000 0.867 171 R HN 0.604 nan 8.270 nan 0.000 0.465 172 F N 0.413 120.339 119.950 -0.041 0.000 2.307 172 F HA 0.018 4.545 4.527 -0.001 0.000 0.301 172 F C 1.494 177.290 175.800 -0.006 0.000 1.076 172 F CA 0.624 58.587 58.000 -0.061 0.000 1.383 172 F CB -0.334 38.575 39.000 -0.153 0.000 1.055 172 F HN -0.093 nan 8.300 nan 0.000 0.526 173 L N 0.090 121.023 121.223 -0.482 0.000 2.465 173 L HA -0.001 4.338 4.340 -0.001 0.000 0.224 173 L C 1.155 178.039 176.870 0.023 0.000 1.145 173 L CA 0.403 55.154 54.840 -0.149 0.000 0.834 173 L CB -0.669 41.245 42.059 -0.243 0.000 0.944 173 L HN 0.303 nan 8.230 nan 0.000 0.451 174 Q N -0.747 119.045 119.800 -0.013 0.000 2.382 174 Q HA 0.495 4.834 4.340 -0.001 0.000 0.229 174 Q C 0.287 176.339 176.000 0.085 0.000 1.006 174 Q CA 0.202 56.040 55.803 0.059 0.000 0.916 174 Q CB 1.288 30.015 28.738 -0.019 0.000 1.235 174 Q HN 0.192 nan 8.270 nan 0.000 0.512 175 G N -0.530 108.320 108.800 0.082 0.000 2.664 175 G HA2 0.254 4.214 3.960 -0.001 0.000 0.303 175 G HA3 0.254 4.214 3.960 -0.001 0.000 0.303 175 G C -2.395 172.418 174.900 -0.145 0.000 1.243 175 G CA -0.792 44.133 45.100 -0.293 0.000 0.826 175 G HN 0.355 nan 8.290 nan 0.000 0.498 176 P HA -0.021 nan 4.420 nan 0.000 0.216 176 P C 0.649 177.956 177.300 0.011 0.000 1.157 176 P CA 1.453 64.497 63.100 -0.094 0.000 0.880 176 P CB 0.215 31.844 31.700 -0.117 0.000 0.791 177 D N -2.405 118.058 120.400 0.106 0.000 2.349 177 D HA 0.033 4.673 4.640 -0.001 0.000 0.214 177 D C 0.084 176.433 176.300 0.083 0.000 1.063 177 D CA 0.385 54.441 54.000 0.094 0.000 0.847 177 D CB -0.405 40.445 40.800 0.083 0.000 0.933 177 D HN 0.128 nan 8.370 nan 0.000 0.513 178 T N 1.814 116.433 114.554 0.110 0.000 2.905 178 T HA -0.092 4.258 4.350 -0.001 0.000 0.299 178 T C 0.349 175.082 174.700 0.055 0.000 1.024 178 T CA 0.038 62.175 62.100 0.062 0.000 1.151 178 T CB 0.872 69.775 68.868 0.058 0.000 0.987 178 T HN -0.036 nan 8.240 nan 0.000 0.535 179 D N 2.681 123.125 120.400 0.073 0.000 2.356 179 D HA 0.014 4.653 4.640 -0.001 0.000 0.272 179 D C 1.099 177.421 176.300 0.037 0.000 1.337 179 D CA 0.106 54.146 54.000 0.066 0.000 0.970 179 D CB 0.485 41.340 40.800 0.091 0.000 1.092 179 D HN 0.444 nan 8.370 nan 0.000 0.516 180 K N 2.652 123.066 120.400 0.023 0.000 2.280 180 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 180 K C 1.258 177.861 176.600 0.005 0.000 1.047 180 K CA 0.629 56.919 56.287 0.006 0.000 0.942 180 K CB 0.216 32.717 32.500 0.003 0.000 0.739 180 K HN 0.393 nan 8.250 nan 0.000 0.457 181 N N 1.056 119.767 118.700 0.018 0.000 2.270 181 N HA -0.144 4.596 4.740 -0.001 0.000 0.181 181 N C 1.708 177.235 175.510 0.029 0.000 1.016 181 N CA 1.009 54.071 53.050 0.021 0.000 0.870 181 N CB 0.020 38.523 38.487 0.027 0.000 0.979 181 N HN 0.208 nan 8.380 nan 0.000 0.431 182 E N 1.059 121.283 120.200 0.040 0.000 2.046 182 E HA -0.015 4.334 4.350 -0.001 0.000 0.190 182 E C 1.914 178.501 176.600 -0.022 0.000 0.982 182 E CA 0.449 56.885 56.400 0.060 0.000 0.800 182 E CB -0.191 29.568 29.700 0.098 0.000 0.756 182 E HN -0.029 nan 8.360 nan 0.000 0.449 183 V N 1.034 120.918 119.914 -0.050 0.000 2.324 183 V HA -0.325 3.795 4.120 -0.001 0.000 0.250 183 V C 2.350 178.378 176.094 -0.110 0.000 1.060 183 V CA 1.939 64.174 62.300 -0.108 0.000 1.042 183 V CB -1.032 30.747 31.823 -0.073 0.000 0.650 183 V HN 0.433 nan 8.190 nan 0.000 0.450 184 A N -0.390 122.397 122.820 -0.055 0.000 1.902 184 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 184 A C 2.294 179.855 177.584 -0.039 0.000 1.181 184 A CA 2.043 54.056 52.037 -0.040 0.000 0.623 184 A CB -0.439 18.553 19.000 -0.012 0.000 0.818 184 A HN 0.551 nan 8.150 nan 0.000 0.443 185 K N -0.416 119.975 120.400 -0.015 0.000 2.057 185 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 185 K C 1.733 178.304 176.600 -0.049 0.000 1.049 185 K CA 1.527 57.834 56.287 0.034 0.000 0.931 185 K CB -0.373 32.224 32.500 0.162 0.000 0.714 185 K HN 0.562 nan 8.250 nan 0.000 0.440 186 I N 0.559 120.946 120.570 -0.304 0.000 2.179 186 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 186 I C 2.627 178.592 176.117 -0.252 0.000 1.088 186 I CA 1.174 62.171 61.300 -0.505 0.000 1.357 186 I CB -0.273 37.303 38.000 -0.707 0.000 1.051 186 I HN 0.148 nan 8.210 nan 0.000 0.409 187 R N 1.009 121.401 120.500 -0.179 0.000 2.096 187 R HA -0.226 4.114 4.340 -0.001 0.000 0.240 187 R C 1.857 178.115 176.300 -0.070 0.000 1.139 187 R CA 2.204 58.233 56.100 -0.118 0.000 0.952 187 R CB -0.214 30.038 30.300 -0.079 0.000 0.854 187 R HN 0.339 nan 8.270 nan 0.000 0.436 188 D N -0.293 120.084 120.400 -0.038 0.000 2.178 188 D HA -0.113 4.526 4.640 -0.001 0.000 0.202 188 D C 1.957 178.273 176.300 0.028 0.000 0.974 188 D CA 1.054 55.056 54.000 0.004 0.000 0.841 188 D CB -0.299 40.512 40.800 0.018 0.000 0.953 188 D HN 0.343 nan 8.370 nan 0.000 0.478 189 C N 0.296 119.614 119.300 0.030 0.000 2.462 189 C HA -0.075 4.385 4.460 -0.001 0.000 0.278 189 C C 2.951 177.981 174.990 0.066 0.000 1.253 189 C CA 0.127 59.191 59.018 0.076 0.000 1.713 189 C CB -0.879 26.936 27.740 0.126 0.000 2.049 189 C HN 0.153 nan 8.230 nan 0.000 0.477 190 V N 1.129 120.985 119.914 -0.097 0.000 2.282 190 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 190 V C 2.401 178.535 176.094 0.066 0.000 1.057 190 V CA 2.054 64.203 62.300 -0.252 0.000 1.032 190 V CB -0.632 30.898 31.823 -0.489 0.000 0.645 190 V HN 0.574 nan 8.190 nan 0.000 0.447 191 K N 0.083 120.502 120.400 0.032 0.000 2.211 191 K HA -0.057 4.262 4.320 -0.001 0.000 0.203 191 K C 1.456 178.116 176.600 0.100 0.000 1.050 191 K CA 1.119 57.446 56.287 0.066 0.000 0.945 191 K CB -0.119 32.399 32.500 0.031 0.000 0.732 191 K HN 0.466 nan 8.250 nan 0.000 0.451 192 N N -0.067 118.700 118.700 0.110 0.000 2.235 192 N HA 0.037 4.777 4.740 -0.001 0.000 0.209 192 N C 0.117 175.704 175.510 0.129 0.000 1.122 192 N CA 0.562 53.673 53.050 0.102 0.000 0.845 192 N CB 1.364 39.895 38.487 0.074 0.000 1.004 192 N HN 0.241 nan 8.380 nan 0.000 0.499 193 G N 2.304 111.237 108.800 0.222 0.000 2.323 193 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.292 193 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.292 193 G C 0.025 175.027 174.900 0.171 0.000 1.040 193 G CA 0.800 46.023 45.100 0.205 0.000 0.942 193 G HN 0.512 nan 8.290 nan 0.000 0.506 194 K N -1.433 119.108 120.400 0.235 0.000 2.346 194 K HA 0.797 5.117 4.320 -0.001 0.000 0.238 194 K C -0.186 176.554 176.600 0.233 0.000 1.039 194 K CA -0.949 55.445 56.287 0.178 0.000 0.861 194 K CB 1.332 33.904 32.500 0.120 0.000 1.278 194 K HN 0.022 nan 8.250 nan 0.000 0.460 195 S N 0.410 116.210 115.700 0.168 0.000 2.562 195 S HA 0.205 4.674 4.470 -0.001 0.000 0.275 195 S C -1.274 173.437 174.600 0.184 0.000 1.281 195 S CA -0.625 57.680 58.200 0.175 0.000 1.045 195 S CB 0.059 63.322 63.200 0.106 0.000 0.962 195 S HN 0.509 nan 8.310 nan 0.000 0.503 196 Y N 1.528 121.868 120.300 0.066 0.000 2.468 196 Y HA 0.615 5.165 4.550 -0.001 0.000 0.342 196 Y C -0.568 175.354 175.900 0.036 0.000 1.021 196 Y CA -0.911 57.210 58.100 0.035 0.000 1.079 196 Y CB 1.262 39.727 38.460 0.009 0.000 1.226 196 Y HN 0.737 nan 8.280 nan 0.000 0.460 197 C N 5.163 123.910 119.300 -0.922 0.000 2.551 197 C HA 0.962 5.421 4.460 -0.001 0.000 0.332 197 C C -0.238 174.123 174.990 -1.047 0.000 1.139 197 C CA 0.560 59.159 59.018 -0.699 0.000 1.328 197 C CB 0.319 27.877 27.740 -0.303 0.000 1.903 197 C HN 1.251 nan 8.230 nan 0.000 0.459 198 G N 4.087 112.495 108.800 -0.654 0.000 2.428 198 G HA2 0.622 4.582 3.960 -0.001 0.000 0.304 198 G HA3 0.622 4.582 3.960 -0.001 0.000 0.304 198 G C -2.095 172.825 174.900 0.034 0.000 1.303 198 G CA -0.733 44.204 45.100 -0.273 0.000 0.825 198 G HN 0.893 nan 8.290 nan 0.000 0.484 199 R N -0.279 120.268 120.500 0.078 0.000 2.561 199 R HA 0.767 5.107 4.340 -0.001 0.000 0.297 199 R C -0.877 175.529 176.300 0.176 0.000 0.969 199 R CA -0.747 55.413 56.100 0.100 0.000 0.879 199 R CB 1.376 31.658 30.300 -0.031 0.000 1.178 199 R HN 0.925 nan 8.270 nan 0.000 0.445 200 L N 1.482 122.850 121.223 0.242 0.000 2.409 200 L HA 0.634 4.973 4.340 -0.001 0.000 0.255 200 L C -1.727 175.255 176.870 0.185 0.000 1.027 200 L CA -1.392 53.603 54.840 0.257 0.000 0.834 200 L CB 1.659 43.787 42.059 0.115 0.000 1.426 200 L HN 0.518 nan 8.230 nan 0.000 0.411 201 L N 2.209 123.432 121.223 0.001 0.000 2.319 201 L HA 0.485 4.824 4.340 -0.001 0.000 0.280 201 L C -0.650 175.874 176.870 -0.578 0.000 1.099 201 L CA 0.672 55.173 54.840 -0.565 0.000 0.828 201 L CB 0.237 41.868 42.059 -0.713 0.000 1.150 201 L HN 0.810 nan 8.230 nan 0.000 0.442 202 N N 3.054 121.171 118.700 -0.972 0.000 2.469 202 N HA 0.531 5.271 4.740 -0.001 0.000 0.286 202 N C -1.836 173.038 175.510 -1.060 0.000 1.275 202 N CA -0.687 51.815 53.050 -0.913 0.000 0.790 202 N CB 1.657 39.474 38.487 -1.117 0.000 1.446 202 N HN 0.414 nan 8.380 nan 0.000 0.501 203 Y N 0.517 120.683 120.300 -0.223 0.000 2.442 203 Y HA 0.356 4.905 4.550 -0.001 0.000 0.344 203 Y C -0.030 176.063 175.900 0.323 0.000 0.976 203 Y CA -0.841 57.298 58.100 0.065 0.000 1.040 203 Y CB 1.386 39.861 38.460 0.026 0.000 1.228 203 Y HN 0.142 nan 8.280 nan 0.000 0.451 204 K N 1.586 122.242 120.400 0.427 0.000 2.120 204 K HA 0.146 4.465 4.320 -0.001 0.000 0.245 204 K C 1.138 177.785 176.600 0.078 0.000 1.024 204 K CA -0.723 55.692 56.287 0.212 0.000 0.906 204 K CB 0.951 33.439 32.500 -0.020 0.000 1.051 204 K HN 0.660 nan 8.250 nan 0.000 0.491 205 K N 1.404 121.599 120.400 -0.342 0.000 2.074 205 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 205 K C 1.050 177.538 176.600 -0.187 0.000 1.048 205 K CA 2.370 58.292 56.287 -0.609 0.000 0.926 205 K CB -0.114 31.773 32.500 -1.022 0.000 0.713 205 K HN 0.670 nan 8.250 nan 0.000 0.444 206 D N -1.611 118.708 120.400 -0.134 0.000 2.336 206 D HA 0.020 4.660 4.640 -0.001 0.000 0.229 206 D C 1.049 177.347 176.300 -0.003 0.000 1.061 206 D CA 0.897 54.858 54.000 -0.064 0.000 0.875 206 D CB 0.233 40.989 40.800 -0.073 0.000 0.904 206 D HN 0.470 nan 8.370 nan 0.000 0.525 207 G N -0.574 108.257 108.800 0.052 0.000 2.213 207 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.236 207 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.236 207 G C 0.474 175.485 174.900 0.185 0.000 0.991 207 G CA 0.146 45.316 45.100 0.117 0.000 0.629 207 G HN 0.446 nan 8.290 nan 0.000 0.517 208 T N 4.724 119.340 114.554 0.103 0.000 2.831 208 T HA 0.421 4.770 4.350 -0.001 0.000 0.291 208 T C -1.755 172.990 174.700 0.075 0.000 0.981 208 T CA 0.486 62.623 62.100 0.063 0.000 1.174 208 T CB 1.448 70.314 68.868 -0.003 0.000 0.929 208 T HN 0.382 nan 8.240 nan 0.000 0.532 209 P HA 0.430 nan 4.420 nan 0.000 0.278 209 P C -0.914 176.244 177.300 -0.237 0.000 1.238 209 P CA -0.555 62.305 63.100 -0.401 0.000 0.794 209 P CB 0.537 31.941 31.700 -0.494 0.000 0.955 210 F N -1.081 118.539 119.950 -0.550 0.000 2.601 210 F HA 0.609 5.135 4.527 -0.001 0.000 0.309 210 F C -1.579 173.959 175.800 -0.437 0.000 1.089 210 F CA -1.667 56.097 58.000 -0.393 0.000 0.940 210 F CB 0.794 39.669 39.000 -0.208 0.000 1.273 210 F HN 0.178 nan 8.300 nan 0.000 0.450 211 W N 2.767 124.064 121.300 -0.005 0.000 2.345 211 W HA 0.362 5.021 4.660 -0.001 0.000 0.308 211 W C 0.146 176.687 176.519 0.036 0.000 1.273 211 W CA -0.256 57.045 57.345 -0.073 0.000 1.243 211 W CB 0.855 30.300 29.460 -0.024 0.000 1.260 211 W HN 0.533 nan 8.180 nan 0.000 0.509 212 N N 4.491 123.292 118.700 0.167 0.000 2.469 212 N HA 0.255 4.995 4.740 -0.001 0.000 0.253 212 N C -1.213 174.416 175.510 0.199 0.000 0.970 212 N CA -0.386 52.782 53.050 0.196 0.000 0.940 212 N CB 0.644 39.145 38.487 0.023 0.000 1.128 212 N HN 0.429 nan 8.380 nan 0.000 0.503 213 L N 3.716 125.056 121.223 0.194 0.000 2.363 213 L HA 0.286 4.625 4.340 -0.001 0.000 0.286 213 L C -0.225 176.737 176.870 0.154 0.000 1.106 213 L CA -0.589 54.334 54.840 0.139 0.000 0.859 213 L CB 0.302 42.424 42.059 0.105 0.000 1.223 213 L HN 0.363 nan 8.230 nan 0.000 0.446 214 L N 4.526 125.854 121.223 0.174 0.000 2.341 214 L HA 0.604 4.943 4.340 -0.001 0.000 0.278 214 L C 0.177 177.172 176.870 0.209 0.000 1.005 214 L CA 0.079 55.051 54.840 0.221 0.000 0.818 214 L CB 2.074 44.297 42.059 0.274 0.000 1.259 214 L HN 0.535 nan 8.230 nan 0.000 0.418 215 T N 1.910 116.577 114.554 0.188 0.000 2.888 215 T HA 0.811 5.160 4.350 -0.001 0.000 0.284 215 T C -0.730 174.109 174.700 0.232 0.000 1.017 215 T CA -0.746 61.463 62.100 0.182 0.000 1.022 215 T CB 1.625 70.556 68.868 0.105 0.000 1.013 215 T HN 0.399 nan 8.240 nan 0.000 0.465 216 V N 2.627 122.703 119.914 0.269 0.000 2.525 216 V HA 0.584 4.703 4.120 -0.001 0.000 0.299 216 V C -0.312 175.950 176.094 0.279 0.000 1.034 216 V CA -0.654 61.785 62.300 0.233 0.000 0.863 216 V CB 1.927 33.819 31.823 0.114 0.000 0.999 216 V HN 1.175 nan 8.190 nan 0.000 0.423 217 T N 7.301 122.041 114.554 0.311 0.000 2.840 217 T HA 0.463 4.813 4.350 -0.001 0.000 0.287 217 T C -2.821 172.034 174.700 0.258 0.000 0.991 217 T CA -1.232 61.019 62.100 0.251 0.000 0.964 217 T CB 2.267 71.213 68.868 0.130 0.000 0.954 217 T HN 0.451 nan 8.240 nan 0.000 0.438 218 P HA 0.352 nan 4.420 nan 0.000 0.271 218 P C -0.833 176.346 177.300 -0.202 0.000 1.216 218 P CA -0.374 62.544 63.100 -0.304 0.000 0.776 218 P CB 0.907 32.457 31.700 -0.250 0.000 0.881 219 I N 3.189 123.590 120.570 -0.281 0.000 2.354 219 I HA 0.309 4.478 4.170 -0.001 0.000 0.292 219 I C 0.749 176.758 176.117 -0.179 0.000 0.989 219 I CA -0.540 60.662 61.300 -0.163 0.000 1.188 219 I CB 1.370 39.304 38.000 -0.110 0.000 1.342 219 I HN 0.119 nan 8.210 nan 0.000 0.457 220 K N 4.384 124.713 120.400 -0.120 0.000 2.203 220 K HA 0.371 4.690 4.320 -0.001 0.000 0.251 220 K C -0.932 175.625 176.600 -0.071 0.000 0.944 220 K CA -0.952 55.275 56.287 -0.102 0.000 0.829 220 K CB 1.640 34.091 32.500 -0.081 0.000 1.125 220 K HN 0.567 nan 8.250 nan 0.000 0.430 221 D N -0.185 120.178 120.400 -0.061 0.000 2.433 221 D HA -0.046 4.593 4.640 -0.001 0.000 0.255 221 D C 0.442 176.721 176.300 -0.035 0.000 1.226 221 D CA -0.427 53.547 54.000 -0.043 0.000 1.015 221 D CB 0.446 41.224 40.800 -0.037 0.000 1.091 221 D HN 0.573 nan 8.370 nan 0.000 0.527 222 D N -1.531 118.853 120.400 -0.028 0.000 2.392 222 D HA -0.146 4.494 4.640 -0.001 0.000 0.228 222 D C 0.924 177.212 176.300 -0.020 0.000 1.003 222 D CA 0.757 54.743 54.000 -0.023 0.000 0.917 222 D CB -0.311 40.478 40.800 -0.019 0.000 0.890 222 D HN 0.374 nan 8.370 nan 0.000 0.532 223 Q N -0.668 119.120 119.800 -0.021 0.000 2.319 223 Q HA 0.363 4.702 4.340 -0.001 0.000 0.202 223 Q C 1.420 177.408 176.000 -0.019 0.000 0.896 223 Q CA 0.473 56.265 55.803 -0.018 0.000 0.942 223 Q CB 0.721 29.450 28.738 -0.016 0.000 1.083 223 Q HN 0.359 nan 8.270 nan 0.000 0.510 224 G N 0.555 109.340 108.800 -0.025 0.000 2.157 224 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.248 224 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.248 224 G C -0.338 174.542 174.900 -0.034 0.000 0.979 224 G CA -0.082 45.002 45.100 -0.027 0.000 0.650 224 G HN 0.433 nan 8.290 nan 0.000 0.529 225 N N 1.116 119.794 118.700 -0.037 0.000 2.497 225 N HA 0.430 5.170 4.740 -0.001 0.000 0.271 225 N C 0.080 175.544 175.510 -0.077 0.000 1.142 225 N CA 0.285 53.309 53.050 -0.044 0.000 0.965 225 N CB 0.721 39.187 38.487 -0.035 0.000 1.077 225 N HN 0.101 nan 8.380 nan 0.000 0.462 226 T N 2.327 116.822 114.554 -0.099 0.000 2.738 226 T HA 0.117 4.467 4.350 -0.001 0.000 0.293 226 T C 1.546 176.138 174.700 -0.179 0.000 0.913 226 T CA -0.153 61.828 62.100 -0.197 0.000 1.103 226 T CB -0.126 68.579 68.868 -0.273 0.000 0.880 226 T HN 0.495 nan 8.240 nan 0.000 0.526 227 I N 0.072 120.533 120.570 -0.181 0.000 3.939 227 I HA 0.497 4.666 4.170 -0.001 0.000 0.313 227 I C 0.559 176.612 176.117 -0.106 0.000 1.274 227 I CA 0.003 61.237 61.300 -0.111 0.000 1.301 227 I CB 0.327 38.285 38.000 -0.070 0.000 1.105 227 I HN 0.235 nan 8.210 nan 0.000 0.427 228 K N 0.268 120.552 120.400 -0.194 0.000 2.548 228 K HA 0.595 4.915 4.320 -0.001 0.000 0.282 228 K C -1.731 174.713 176.600 -0.260 0.000 1.006 228 K CA -0.622 55.608 56.287 -0.096 0.000 0.892 228 K CB 2.674 35.160 32.500 -0.023 0.000 1.499 228 K HN -0.134 nan 8.250 nan 0.000 0.433 229 F N 0.933 120.909 119.950 0.044 0.000 2.577 229 F HA 0.555 5.081 4.527 -0.001 0.000 0.318 229 F C -0.295 175.548 175.800 0.072 0.000 1.065 229 F CA -0.928 57.103 58.000 0.051 0.000 0.929 229 F CB 1.575 40.606 39.000 0.051 0.000 1.237 229 F HN 0.284 nan 8.300 nan 0.000 0.468 230 I N 1.518 122.250 120.570 0.270 0.000 2.378 230 I HA 0.740 4.909 4.170 -0.001 0.000 0.291 230 I C -0.416 175.842 176.117 0.234 0.000 0.992 230 I CA -0.216 61.222 61.300 0.229 0.000 1.154 230 I CB 1.134 39.216 38.000 0.136 0.000 1.315 230 I HN 0.629 nan 8.210 nan 0.000 0.448 231 G N 8.034 116.975 108.800 0.235 0.000 2.368 231 G HA2 0.606 4.565 3.960 -0.001 0.000 0.320 231 G HA3 0.606 4.565 3.960 -0.001 0.000 0.320 231 G C -0.895 174.157 174.900 0.254 0.000 1.158 231 G CA -0.712 44.511 45.100 0.205 0.000 0.912 231 G HN 0.555 nan 8.290 nan 0.000 0.456 232 M N 1.923 121.663 119.600 0.233 0.000 2.253 232 M HA 0.352 4.831 4.480 -0.001 0.000 0.314 232 M C -0.902 175.538 176.300 0.233 0.000 1.019 232 M CA -0.665 54.786 55.300 0.253 0.000 0.932 232 M CB 2.510 35.225 32.600 0.192 0.000 1.606 232 M HN 0.401 nan 8.290 nan 0.000 0.430 233 Q N 1.939 121.897 119.800 0.263 0.000 2.309 233 Q HA 0.741 5.080 4.340 -0.001 0.000 0.264 233 Q C -1.163 174.962 176.000 0.209 0.000 1.008 233 Q CA -0.586 55.368 55.803 0.253 0.000 0.853 233 Q CB 2.940 31.867 28.738 0.315 0.000 1.314 233 Q HN 0.517 nan 8.270 nan 0.000 0.448 234 V N 1.336 121.365 119.914 0.192 0.000 2.525 234 V HA 0.273 4.392 4.120 -0.001 0.000 0.299 234 V C -0.627 175.579 176.094 0.187 0.000 1.034 234 V CA -0.913 61.480 62.300 0.155 0.000 0.863 234 V CB 1.776 33.673 31.823 0.123 0.000 0.999 234 V HN 0.770 nan 8.190 nan 0.000 0.423 235 E N 3.728 124.014 120.200 0.144 0.000 2.217 235 E HA 0.296 4.645 4.350 -0.001 0.000 0.279 235 E C -0.521 176.171 176.600 0.153 0.000 1.068 235 E CA -0.419 56.086 56.400 0.175 0.000 0.882 235 E CB 1.221 30.904 29.700 -0.028 0.000 1.039 235 E HN 0.538 nan 8.360 nan 0.000 0.418 236 V N 4.621 124.664 119.914 0.215 0.000 2.540 236 V HA -0.079 4.041 4.120 -0.001 0.000 0.297 236 V C 0.771 176.944 176.094 0.131 0.000 1.024 236 V CA 0.185 62.587 62.300 0.170 0.000 1.105 236 V CB 0.993 32.939 31.823 0.205 0.000 0.938 236 V HN 0.740 nan 8.190 nan 0.000 0.482 237 S N 4.290 120.049 115.700 0.098 0.000 2.558 237 S HA -0.009 4.460 4.470 -0.001 0.000 0.287 237 S C 1.479 176.106 174.600 0.045 0.000 1.321 237 S CA 0.173 58.421 58.200 0.079 0.000 1.048 237 S CB 0.339 63.618 63.200 0.131 0.000 0.844 237 S HN 0.935 nan 8.310 nan 0.000 0.512 238 K N 3.146 123.506 120.400 -0.066 0.000 2.360 238 K HA -0.146 4.173 4.320 -0.001 0.000 0.201 238 K C 0.758 177.230 176.600 -0.212 0.000 1.046 238 K CA 1.661 57.838 56.287 -0.182 0.000 0.945 238 K CB -0.349 31.948 32.500 -0.338 0.000 0.750 238 K HN 0.813 nan 8.250 nan 0.000 0.464 239 Y N 1.991 122.310 120.300 0.031 0.000 2.466 239 Y HA 0.111 4.660 4.550 -0.001 0.000 0.272 239 Y C 0.931 176.843 175.900 0.020 0.000 1.169 239 Y CA -0.268 57.845 58.100 0.022 0.000 1.285 239 Y CB 0.510 38.979 38.460 0.015 0.000 1.078 239 Y HN 0.000 nan 8.280 nan 0.000 0.523 240 T N 0.000 114.637 114.554 0.139 0.000 3.816 240 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 240 T CA 0.000 62.149 62.100 0.082 0.000 1.349 240 T CB 0.000 68.904 68.868 0.060 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658