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 3crl_1_C DATA FIRST_RESID 128 DATA SEQUENCE SYPPHMQVLL PALSPTMTMG TVQRWEKKVG EKLSEGDLLA EIETDXATIG DATA SEQUENCE FEVQEEGYLA KILVPEGTRD VPLGTPLCII VEKEADI 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 128 S HA 0.000 nan 4.470 nan 0.000 0.327 128 S C 0.000 174.670 174.600 0.117 0.000 1.055 128 S CA 0.000 58.250 58.200 0.083 0.000 1.107 128 S CB 0.000 63.232 63.200 0.054 0.000 0.593 129 Y N 3.697 124.007 120.300 0.017 0.000 2.327 129 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 129 Y C -1.942 173.983 175.900 0.042 0.000 1.035 129 Y CA -1.450 56.665 58.100 0.024 0.000 1.165 129 Y CB 0.976 39.456 38.460 0.034 0.000 1.181 129 Y HN 0.518 nan 8.280 nan 0.000 0.494 130 P HA 0.086 nan 4.420 nan 0.000 0.265 130 P C -2.644 174.692 177.300 0.059 0.000 1.193 130 P CA -1.054 61.983 63.100 -0.104 0.000 0.765 130 P CB 0.140 31.717 31.700 -0.206 0.000 0.823 131 P HA -0.033 nan 4.420 nan 0.000 0.258 131 P C -0.151 177.225 177.300 0.126 0.000 1.563 131 P CA 0.455 63.626 63.100 0.119 0.000 1.241 131 P CB -0.596 31.143 31.700 0.065 0.000 1.811 132 H N 3.575 122.697 119.070 0.087 0.000 2.482 132 H HA 0.457 5.013 4.556 -0.000 0.000 0.344 132 H C -0.446 174.937 175.328 0.090 0.000 1.151 132 H CA -0.772 55.324 56.048 0.080 0.000 1.300 132 H CB 0.953 30.773 29.762 0.098 0.000 1.494 132 H HN 0.036 nan 8.280 nan 0.000 0.542 133 M N 1.945 121.521 119.600 -0.041 0.000 2.472 133 M HA 0.386 4.866 4.480 -0.000 0.000 0.331 133 M C -0.399 175.918 176.300 0.028 0.000 1.170 133 M CA -0.754 54.494 55.300 -0.087 0.000 1.009 133 M CB 1.496 34.098 32.600 0.005 0.000 1.672 133 M HN 0.651 nan 8.290 nan 0.000 0.453 134 Q N 0.845 120.652 119.800 0.012 0.000 2.365 134 Q HA 0.670 5.010 4.340 -0.000 0.000 0.269 134 Q C -1.276 174.799 176.000 0.124 0.000 1.061 134 Q CA -0.743 55.133 55.803 0.123 0.000 0.816 134 Q CB 3.154 31.977 28.738 0.142 0.000 1.325 134 Q HN 0.588 nan 8.270 nan 0.000 0.446 135 V N 4.622 124.636 119.914 0.168 0.000 2.257 135 V HA 0.303 4.423 4.120 -0.000 0.000 0.269 135 V C -0.289 175.908 176.094 0.172 0.000 1.040 135 V CA -0.472 61.953 62.300 0.209 0.000 0.813 135 V CB 0.224 32.225 31.823 0.297 0.000 1.065 135 V HN 0.596 nan 8.190 nan 0.000 0.457 136 L N 4.263 125.563 121.223 0.128 0.000 2.350 136 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 136 L C 0.011 176.887 176.870 0.011 0.000 1.099 136 L CA -0.709 54.172 54.840 0.069 0.000 0.808 136 L CB 0.974 43.066 42.059 0.056 0.000 1.149 136 L HN 0.417 nan 8.230 nan 0.000 0.442 137 L N 5.742 126.928 121.223 -0.061 0.000 2.418 137 L HA 0.352 4.692 4.340 -0.000 0.000 0.274 137 L C -2.232 174.558 176.870 -0.134 0.000 1.135 137 L CA -0.850 53.878 54.840 -0.187 0.000 0.870 137 L CB 0.138 42.092 42.059 -0.175 0.000 1.154 137 L HN 0.336 nan 8.230 nan 0.000 0.462 138 P HA 0.358 nan 4.420 nan 0.000 0.283 138 P C -1.527 175.728 177.300 -0.075 0.000 1.271 138 P CA -0.858 62.204 63.100 -0.063 0.000 0.841 138 P CB 1.117 32.831 31.700 0.024 0.000 1.122 139 A N 1.593 124.393 122.820 -0.034 0.000 2.451 139 A HA 0.214 4.534 4.320 -0.000 0.000 0.266 139 A C 0.654 178.228 177.584 -0.016 0.000 1.119 139 A CA 0.056 52.075 52.037 -0.029 0.000 0.786 139 A CB -0.831 18.160 19.000 -0.015 0.000 1.061 139 A HN 0.435 nan 8.150 nan 0.000 0.503 140 L N 2.093 123.301 121.223 -0.026 0.000 2.513 140 L HA 0.202 4.542 4.340 -0.000 0.000 0.222 140 L C 1.308 178.175 176.870 -0.005 0.000 1.096 140 L CA 1.145 55.981 54.840 -0.007 0.000 0.857 140 L CB -0.360 41.689 42.059 -0.018 0.000 1.026 140 L HN 0.672 nan 8.230 nan 0.000 0.469 141 S N -0.973 114.719 115.700 -0.013 0.000 2.513 141 S HA 0.503 4.973 4.470 -0.000 0.000 0.299 141 S C -2.005 172.590 174.600 -0.008 0.000 1.087 141 S CA -1.255 56.939 58.200 -0.009 0.000 1.012 141 S CB 1.642 64.834 63.200 -0.013 0.000 1.044 141 S HN -0.128 nan 8.310 nan 0.000 0.485 142 P HA 0.003 nan 4.420 nan 0.000 0.222 142 P C 1.082 178.378 177.300 -0.006 0.000 1.147 142 P CA 1.068 64.166 63.100 -0.004 0.000 0.790 142 P CB -0.102 31.597 31.700 -0.002 0.000 0.780 143 T N -5.854 108.695 114.554 -0.008 0.000 3.022 143 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 143 T C 0.805 175.498 174.700 -0.012 0.000 1.060 143 T CA -0.265 61.830 62.100 -0.009 0.000 1.013 143 T CB -0.622 68.241 68.868 -0.008 0.000 0.982 143 T HN -0.016 nan 8.240 nan 0.000 0.508 144 M N 4.055 123.646 119.600 -0.016 0.000 2.284 144 M HA 0.073 4.553 4.480 -0.000 0.000 0.351 144 M C 0.905 177.192 176.300 -0.023 0.000 1.443 144 M CA 0.765 56.051 55.300 -0.022 0.000 1.031 144 M CB 0.696 33.279 32.600 -0.029 0.000 1.893 144 M HN 0.366 nan 8.290 nan 0.000 0.456 145 T N 2.291 116.832 114.554 -0.023 0.000 2.971 145 T HA 0.333 4.683 4.350 -0.000 0.000 0.252 145 T C 0.356 175.039 174.700 -0.028 0.000 1.022 145 T CA -0.253 61.834 62.100 -0.022 0.000 0.980 145 T CB 0.201 69.060 68.868 -0.016 0.000 1.044 145 T HN 0.770 nan 8.240 nan 0.000 0.501 146 M N -0.026 119.555 119.600 -0.032 0.000 2.465 146 M HA 0.794 5.274 4.480 -0.000 0.000 0.284 146 M C -1.054 175.218 176.300 -0.045 0.000 1.212 146 M CA -0.986 54.292 55.300 -0.037 0.000 0.910 146 M CB 2.060 34.644 32.600 -0.027 0.000 1.725 146 M HN 0.087 nan 8.290 nan 0.000 0.477 147 G N 0.594 109.360 108.800 -0.057 0.000 2.704 147 G HA2 0.672 4.632 3.960 -0.000 0.000 0.293 147 G HA3 0.672 4.632 3.960 -0.000 0.000 0.293 147 G C -1.587 173.272 174.900 -0.069 0.000 1.421 147 G CA -0.573 44.487 45.100 -0.067 0.000 0.870 147 G HN 0.694 nan 8.290 nan 0.000 0.492 148 T N 0.667 115.181 114.554 -0.067 0.000 2.817 148 T HA 0.391 4.741 4.350 -0.000 0.000 0.293 148 T C 0.302 174.944 174.700 -0.096 0.000 0.964 148 T CA -0.230 61.833 62.100 -0.063 0.000 1.085 148 T CB 1.605 70.445 68.868 -0.046 0.000 0.921 148 T HN 0.357 nan 8.240 nan 0.000 0.502 149 V N 4.755 124.609 119.914 -0.100 0.000 2.356 149 V HA 0.111 4.231 4.120 -0.000 0.000 0.258 149 V C 1.537 177.547 176.094 -0.140 0.000 1.065 149 V CA -0.139 62.061 62.300 -0.168 0.000 0.935 149 V CB 0.481 32.206 31.823 -0.165 0.000 1.061 149 V HN 0.923 nan 8.190 nan 0.000 0.484 150 Q N 4.982 124.693 119.800 -0.149 0.000 1.917 150 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 150 Q C 0.831 176.783 176.000 -0.080 0.000 0.988 150 Q CA 1.530 57.276 55.803 -0.093 0.000 0.851 150 Q CB 0.295 28.984 28.738 -0.081 0.000 0.916 150 Q HN 0.833 nan 8.270 nan 0.000 0.424 151 R N -1.890 118.537 120.500 -0.123 0.000 2.643 151 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 151 R C -2.015 174.223 176.300 -0.103 0.000 1.037 151 R CA -0.791 55.281 56.100 -0.048 0.000 0.894 151 R CB 0.039 30.349 30.300 0.018 0.000 1.238 151 R HN 0.044 nan 8.270 nan 0.000 0.459 152 W N 1.934 123.249 121.300 0.025 0.000 2.311 152 W HA 0.290 4.950 4.660 -0.000 0.000 0.310 152 W C 0.842 177.378 176.519 0.028 0.000 1.274 152 W CA -0.252 57.113 57.345 0.033 0.000 1.215 152 W CB 1.226 30.704 29.460 0.031 0.000 1.227 152 W HN 0.578 nan 8.180 nan 0.000 0.523 153 E N 2.366 122.708 120.200 0.238 0.000 2.474 153 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 153 E C -0.009 176.685 176.600 0.157 0.000 1.039 153 E CA 0.441 56.930 56.400 0.148 0.000 0.881 153 E CB 0.374 30.121 29.700 0.079 0.000 0.970 153 E HN 0.265 nan 8.360 nan 0.000 0.486 154 K N 1.314 121.857 120.400 0.238 0.000 2.613 154 K HA 0.302 4.622 4.320 -0.000 0.000 0.248 154 K C 0.091 176.770 176.600 0.132 0.000 0.959 154 K CA -0.550 55.836 56.287 0.164 0.000 0.855 154 K CB 2.275 34.869 32.500 0.156 0.000 1.143 154 K HN -0.225 nan 8.250 nan 0.000 0.437 155 K N 0.900 121.340 120.400 0.067 0.000 2.155 155 K HA 0.305 4.625 4.320 -0.000 0.000 0.237 155 K C 0.142 176.729 176.600 -0.021 0.000 1.040 155 K CA -0.683 55.609 56.287 0.007 0.000 0.912 155 K CB 0.855 33.363 32.500 0.014 0.000 1.137 155 K HN 0.232 nan 8.250 nan 0.000 0.498 156 V N 1.120 121.001 119.914 -0.054 0.000 2.485 156 V HA 0.181 4.301 4.120 -0.000 0.000 0.287 156 V C 1.335 177.432 176.094 0.005 0.000 1.022 156 V CA 1.158 63.429 62.300 -0.048 0.000 1.067 156 V CB -0.053 31.727 31.823 -0.072 0.000 0.967 156 V HN 1.032 nan 8.190 nan 0.000 0.479 157 G N 3.597 112.425 108.800 0.046 0.000 2.163 157 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.213 157 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.213 157 G C -0.085 174.938 174.900 0.205 0.000 0.991 157 G CA -0.143 45.019 45.100 0.104 0.000 0.653 157 G HN 0.650 nan 8.290 nan 0.000 0.518 158 E N 0.536 120.819 120.200 0.139 0.000 2.266 158 E HA 0.440 4.790 4.350 -0.000 0.000 0.277 158 E C 0.363 176.895 176.600 -0.113 0.000 1.018 158 E CA -0.659 55.783 56.400 0.070 0.000 0.840 158 E CB 1.322 31.034 29.700 0.021 0.000 1.082 158 E HN 0.222 nan 8.360 nan 0.000 0.395 159 K N 2.443 122.616 120.400 -0.379 0.000 2.258 159 K HA 0.186 4.506 4.320 -0.000 0.000 0.264 159 K C -0.740 175.611 176.600 -0.415 0.000 1.007 159 K CA -0.036 55.710 56.287 -0.902 0.000 0.941 159 K CB 0.424 32.476 32.500 -0.746 0.000 0.966 159 K HN 0.424 nan 8.250 nan 0.000 0.480 160 L N 3.016 124.010 121.223 -0.382 0.000 2.490 160 L HA 0.194 4.534 4.340 -0.000 0.000 0.256 160 L C -0.644 176.140 176.870 -0.144 0.000 1.089 160 L CA -0.489 54.240 54.840 -0.184 0.000 0.916 160 L CB 1.704 43.695 42.059 -0.113 0.000 1.188 160 L HN 0.533 nan 8.230 nan 0.000 0.476 161 S N 0.907 116.534 115.700 -0.122 0.000 2.564 161 S HA 0.069 4.539 4.470 -0.000 0.000 0.278 161 S C 0.191 174.747 174.600 -0.074 0.000 1.333 161 S CA -0.332 57.816 58.200 -0.085 0.000 1.048 161 S CB 1.100 64.258 63.200 -0.069 0.000 0.900 161 S HN 0.507 nan 8.310 nan 0.000 0.505 162 E N 0.711 120.873 120.200 -0.063 0.000 2.415 162 E HA 0.273 4.623 4.350 -0.000 0.000 0.260 162 E C 1.088 177.649 176.600 -0.065 0.000 1.016 162 E CA 0.615 56.975 56.400 -0.066 0.000 0.924 162 E CB -0.162 29.506 29.700 -0.054 0.000 0.961 162 E HN 0.915 nan 8.360 nan 0.000 0.459 163 G N 4.438 113.190 108.800 -0.080 0.000 2.428 163 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.199 163 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.199 163 G C -0.236 174.622 174.900 -0.071 0.000 1.005 163 G CA -0.120 44.938 45.100 -0.071 0.000 0.671 163 G HN 0.622 nan 8.290 nan 0.000 0.485 164 D N 0.803 121.161 120.400 -0.070 0.000 2.449 164 D HA 0.337 4.977 4.640 -0.000 0.000 0.236 164 D C 0.622 176.887 176.300 -0.060 0.000 1.149 164 D CA -0.125 53.842 54.000 -0.056 0.000 0.878 164 D CB 1.298 42.067 40.800 -0.051 0.000 1.198 164 D HN 0.334 nan 8.370 nan 0.000 0.446 165 L N 3.162 124.365 121.223 -0.033 0.000 2.385 165 L HA 0.036 4.376 4.340 -0.000 0.000 0.281 165 L C 0.682 177.558 176.870 0.010 0.000 1.106 165 L CA -0.038 54.790 54.840 -0.020 0.000 0.856 165 L CB 0.377 42.433 42.059 -0.005 0.000 1.186 165 L HN 0.376 nan 8.230 nan 0.000 0.453 166 L N 5.642 126.873 121.223 0.013 0.000 2.084 166 L HA 0.518 4.858 4.340 -0.000 0.000 0.202 166 L C 0.734 177.675 176.870 0.118 0.000 1.074 166 L CA 1.529 56.428 54.840 0.098 0.000 0.757 166 L CB -0.195 41.933 42.059 0.114 0.000 0.918 166 L HN 0.764 nan 8.230 nan 0.000 0.444 167 A N -1.611 121.225 122.820 0.027 0.000 2.581 167 A HA 0.610 4.930 4.320 -0.000 0.000 0.290 167 A C -1.465 176.060 177.584 -0.099 0.000 1.119 167 A CA -0.774 51.181 52.037 -0.137 0.000 0.670 167 A CB 0.676 19.321 19.000 -0.591 0.000 1.280 167 A HN 0.077 nan 8.150 nan 0.000 0.425 168 E N 1.054 121.159 120.200 -0.158 0.000 2.156 168 E HA 0.471 4.821 4.350 -0.000 0.000 0.279 168 E C -1.107 175.398 176.600 -0.159 0.000 0.965 168 E CA -0.482 55.854 56.400 -0.107 0.000 0.789 168 E CB 1.607 31.261 29.700 -0.077 0.000 1.098 168 E HN 0.414 nan 8.360 nan 0.000 0.397 169 I N 2.016 122.513 120.570 -0.122 0.000 2.389 169 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 169 I C 0.218 176.278 176.117 -0.095 0.000 0.999 169 I CA -0.601 60.611 61.300 -0.147 0.000 1.129 169 I CB 1.358 39.241 38.000 -0.196 0.000 1.288 169 I HN 0.550 nan 8.210 nan 0.000 0.444 170 E N 5.386 125.533 120.200 -0.088 0.000 2.145 170 E HA 0.487 4.837 4.350 -0.000 0.000 0.270 170 E C -0.385 176.182 176.600 -0.055 0.000 0.906 170 E CA -0.405 55.959 56.400 -0.060 0.000 0.761 170 E CB 1.392 31.062 29.700 -0.049 0.000 1.116 170 E HN 0.740 nan 8.360 nan 0.000 0.408 171 T N 0.990 115.517 114.554 -0.046 0.000 2.892 171 T HA 0.288 4.638 4.350 -0.000 0.000 0.280 171 T C 0.351 175.034 174.700 -0.028 0.000 1.004 171 T CA -0.861 61.216 62.100 -0.038 0.000 0.950 171 T CB 0.732 69.578 68.868 -0.037 0.000 1.309 171 T HN 0.524 nan 8.240 nan 0.000 0.592 175 T N 1.396 115.939 114.554 -0.019 0.000 2.771 175 T HA 0.643 4.993 4.350 -0.000 0.000 0.281 175 T C -0.478 174.213 174.700 -0.015 0.000 0.982 175 T CA 0.072 62.158 62.100 -0.023 0.000 0.978 175 T CB 0.360 69.214 68.868 -0.022 0.000 0.930 175 T HN 0.465 nan 8.240 nan 0.000 0.447 176 I N 1.924 122.484 120.570 -0.016 0.000 2.509 176 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 176 I C 0.803 176.932 176.117 0.022 0.000 1.020 176 I CA -0.615 60.689 61.300 0.006 0.000 1.088 176 I CB 1.840 39.850 38.000 0.017 0.000 1.267 176 I HN 0.725 nan 8.210 nan 0.000 0.430 177 G N 4.812 113.631 108.800 0.032 0.000 2.365 177 G HA2 0.330 4.290 3.960 -0.000 0.000 0.293 177 G HA3 0.330 4.290 3.960 -0.000 0.000 0.293 177 G C -0.847 174.111 174.900 0.096 0.000 1.128 177 G CA -0.162 44.962 45.100 0.041 0.000 0.971 177 G HN 0.362 nan 8.290 nan 0.000 0.422 178 F N 2.456 122.366 119.950 -0.068 0.000 2.424 178 F HA 0.389 4.916 4.527 0.000 0.000 0.356 178 F C 0.506 176.283 175.800 -0.038 0.000 1.110 178 F CA -1.047 56.917 58.000 -0.060 0.000 1.161 178 F CB 0.948 39.893 39.000 -0.092 0.000 1.115 178 F HN 0.484 nan 8.300 nan 0.000 0.507 179 E N 3.729 123.597 120.200 -0.554 0.000 2.212 179 E HA 0.499 4.849 4.350 -0.000 0.000 0.270 179 E C -0.967 175.281 176.600 -0.587 0.000 0.956 179 E CA -1.137 55.010 56.400 -0.421 0.000 0.825 179 E CB 1.962 31.522 29.700 -0.234 0.000 1.167 179 E HN 0.365 nan 8.360 nan 0.000 0.400 180 V N 2.028 121.748 119.914 -0.324 0.000 2.732 180 V HA 0.010 4.130 4.120 -0.000 0.000 0.297 180 V C 0.740 176.723 176.094 -0.185 0.000 1.060 180 V CA 0.022 62.177 62.300 -0.242 0.000 1.038 180 V CB 1.136 32.882 31.823 -0.127 0.000 1.003 180 V HN 0.775 nan 8.190 nan 0.000 0.481 181 Q N 0.876 120.593 119.800 -0.137 0.000 2.322 181 Q HA 0.165 4.505 4.340 -0.000 0.000 0.250 181 Q C 0.091 176.059 176.000 -0.054 0.000 0.853 181 Q CA 0.116 55.866 55.803 -0.089 0.000 0.951 181 Q CB 0.988 29.682 28.738 -0.074 0.000 1.114 181 Q HN 0.909 nan 8.270 nan 0.000 0.523 182 E N 1.775 121.949 120.200 -0.043 0.000 2.293 182 E HA 0.164 4.514 4.350 -0.000 0.000 0.270 182 E C -0.805 175.780 176.600 -0.024 0.000 0.879 182 E CA -0.599 55.786 56.400 -0.025 0.000 0.756 182 E CB 1.425 31.118 29.700 -0.011 0.000 1.208 182 E HN 0.027 nan 8.360 nan 0.000 0.428 183 E N 1.740 121.927 120.200 -0.021 0.000 2.383 183 E HA 0.504 4.854 4.350 -0.000 0.000 0.264 183 E C 0.150 176.750 176.600 0.001 0.000 1.050 183 E CA -0.284 56.099 56.400 -0.027 0.000 0.896 183 E CB 1.197 30.883 29.700 -0.022 0.000 0.982 183 E HN 0.798 nan 8.360 nan 0.000 0.424 184 G N 1.062 109.849 108.800 -0.022 0.000 2.399 184 G HA2 0.297 4.257 3.960 -0.000 0.000 0.256 184 G HA3 0.297 4.257 3.960 -0.000 0.000 0.256 184 G C -1.948 172.936 174.900 -0.026 0.000 1.236 184 G CA -0.860 44.283 45.100 0.071 0.000 0.914 184 G HN 0.422 nan 8.290 nan 0.000 0.482 185 Y N -0.786 119.524 120.300 0.016 0.000 2.553 185 Y HA 0.631 5.181 4.550 -0.000 0.000 0.347 185 Y C -0.089 175.819 175.900 0.013 0.000 1.019 185 Y CA -0.931 57.176 58.100 0.011 0.000 1.032 185 Y CB 2.248 40.709 38.460 0.001 0.000 1.284 185 Y HN 0.447 nan 8.280 nan 0.000 0.466 186 L N 2.896 124.204 121.223 0.142 0.000 2.369 186 L HA 0.329 4.669 4.340 -0.000 0.000 0.279 186 L C 0.464 177.367 176.870 0.055 0.000 1.108 186 L CA 0.561 55.443 54.840 0.070 0.000 0.852 186 L CB 0.557 42.630 42.059 0.025 0.000 1.169 186 L HN 1.008 nan 8.230 nan 0.000 0.452 187 A N 6.006 128.841 122.820 0.025 0.000 1.944 187 A HA 0.182 4.502 4.320 -0.000 0.000 0.207 187 A C 0.737 178.294 177.584 -0.045 0.000 1.265 187 A CA 0.281 52.317 52.037 -0.002 0.000 0.712 187 A CB 0.409 19.410 19.000 0.003 0.000 0.915 187 A HN 0.653 nan 8.150 nan 0.000 0.470 188 K N -0.240 120.120 120.400 -0.067 0.000 2.557 188 K HA 0.525 4.845 4.320 -0.000 0.000 0.261 188 K C -2.013 174.488 176.600 -0.165 0.000 0.932 188 K CA -0.574 55.650 56.287 -0.105 0.000 0.829 188 K CB 1.422 33.881 32.500 -0.067 0.000 1.358 188 K HN 0.228 nan 8.250 nan 0.000 0.430 189 I N 4.961 125.378 120.570 -0.256 0.000 2.395 189 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 189 I C 0.687 176.714 176.117 -0.151 0.000 1.023 189 I CA -0.367 60.715 61.300 -0.365 0.000 1.350 189 I CB 1.007 38.627 38.000 -0.634 0.000 1.409 189 I HN 0.584 nan 8.210 nan 0.000 0.507 190 L N 6.849 128.043 121.223 -0.049 0.000 2.470 190 L HA 0.201 4.541 4.340 -0.000 0.000 0.219 190 L C 0.155 177.067 176.870 0.069 0.000 1.071 190 L CA 0.690 55.543 54.840 0.023 0.000 0.850 190 L CB 0.302 42.393 42.059 0.054 0.000 1.040 190 L HN 0.303 nan 8.230 nan 0.000 0.475 191 V N 0.951 120.958 119.914 0.154 0.000 2.376 191 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 191 V C -2.182 174.105 176.094 0.321 0.000 1.015 191 V CA -1.658 60.763 62.300 0.202 0.000 0.834 191 V CB 1.391 33.335 31.823 0.202 0.000 1.001 191 V HN -0.026 nan 8.190 nan 0.000 0.428 192 P HA 0.172 nan 4.420 nan 0.000 0.272 192 P C -0.138 177.347 177.300 0.310 0.000 1.254 192 P CA -0.388 62.849 63.100 0.228 0.000 0.795 192 P CB 0.601 32.369 31.700 0.113 0.000 1.022 193 E N -0.308 120.068 120.200 0.293 0.000 2.373 193 E HA 0.321 4.671 4.350 -0.000 0.000 0.267 193 E C 1.079 177.738 176.600 0.098 0.000 1.032 193 E CA 0.514 57.036 56.400 0.204 0.000 0.889 193 E CB -0.189 29.633 29.700 0.203 0.000 0.984 193 E HN 0.757 nan 8.360 nan 0.000 0.425 194 G N 2.726 111.553 108.800 0.046 0.000 2.205 194 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 194 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 194 G C 0.433 175.344 174.900 0.020 0.000 0.980 194 G CA 0.352 45.467 45.100 0.024 0.000 0.632 194 G HN 0.534 nan 8.290 nan 0.000 0.533 195 T N 2.552 117.126 114.554 0.033 0.000 2.792 195 T HA 0.366 4.716 4.350 -0.000 0.000 0.286 195 T C 0.845 175.547 174.700 0.003 0.000 0.970 195 T CA 0.238 62.354 62.100 0.028 0.000 1.187 195 T CB 0.518 69.417 68.868 0.051 0.000 0.915 195 T HN 0.434 nan 8.240 nan 0.000 0.529 196 R N 2.964 123.465 120.500 0.001 0.000 2.357 196 R HA 0.160 4.500 4.340 -0.000 0.000 0.296 196 R C -0.151 176.142 176.300 -0.012 0.000 1.052 196 R CA -0.667 55.428 56.100 -0.010 0.000 0.988 196 R CB 0.478 30.774 30.300 -0.006 0.000 1.025 196 R HN 0.651 nan 8.270 nan 0.000 0.469 197 D N 1.172 121.560 120.400 -0.021 0.000 3.082 197 D HA -0.133 4.507 4.640 -0.000 0.000 0.234 197 D C -0.902 175.386 176.300 -0.020 0.000 1.159 197 D CA 0.690 54.677 54.000 -0.022 0.000 0.875 197 D CB -0.631 40.159 40.800 -0.016 0.000 0.946 197 D HN 0.105 nan 8.370 nan 0.000 0.411 198 V N 2.573 122.470 119.914 -0.029 0.000 2.383 198 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 198 V C -1.288 174.786 176.094 -0.033 0.000 1.036 198 V CA -1.156 61.129 62.300 -0.024 0.000 0.889 198 V CB 1.531 33.338 31.823 -0.026 0.000 0.985 198 V HN 0.166 nan 8.190 nan 0.000 0.459 199 P HA 0.180 nan 4.420 nan 0.000 0.273 199 P C -0.388 176.894 177.300 -0.030 0.000 1.250 199 P CA -0.335 62.752 63.100 -0.023 0.000 0.793 199 P CB 0.841 32.534 31.700 -0.012 0.000 1.011 200 L N -0.075 121.130 121.223 -0.029 0.000 2.439 200 L HA 0.325 4.665 4.340 -0.000 0.000 0.269 200 L C 1.861 178.720 176.870 -0.017 0.000 1.179 200 L CA 0.594 55.415 54.840 -0.032 0.000 0.828 200 L CB -0.688 41.355 42.059 -0.027 0.000 1.106 200 L HN 0.815 nan 8.230 nan 0.000 0.467 201 G N 1.159 109.951 108.800 -0.014 0.000 2.179 201 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 201 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 201 G C 0.374 175.281 174.900 0.012 0.000 0.977 201 G CA 0.207 45.309 45.100 0.004 0.000 0.641 201 G HN 0.587 nan 8.290 nan 0.000 0.533 202 T N 3.522 118.078 114.554 0.004 0.000 2.814 202 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 202 T C -2.085 172.637 174.700 0.036 0.000 0.956 202 T CA -0.491 61.620 62.100 0.018 0.000 1.123 202 T CB 1.614 70.487 68.868 0.010 0.000 0.902 202 T HN 0.132 nan 8.240 nan 0.000 0.528 203 P HA 0.188 nan 4.420 nan 0.000 0.268 203 P C 0.118 177.487 177.300 0.115 0.000 1.205 203 P CA -0.051 63.104 63.100 0.092 0.000 0.771 203 P CB 0.606 32.361 31.700 0.092 0.000 0.858 204 L N 1.849 123.175 121.223 0.171 0.000 2.624 204 L HA 0.249 4.589 4.340 -0.000 0.000 0.222 204 L C 0.761 177.801 176.870 0.284 0.000 1.046 204 L CA 0.444 55.450 54.840 0.277 0.000 0.872 204 L CB 0.155 42.418 42.059 0.339 0.000 1.190 204 L HN 0.510 nan 8.230 nan 0.000 0.487 205 C N -1.692 117.743 119.300 0.225 0.000 3.311 205 C HA 0.625 5.085 4.460 -0.000 0.000 0.325 205 C C -0.725 174.340 174.990 0.125 0.000 1.352 205 C CA -1.481 57.599 59.018 0.103 0.000 1.308 205 C CB 0.652 28.409 27.740 0.028 0.000 1.619 205 C HN 0.110 nan 8.230 nan 0.000 0.469 206 I N 1.625 122.246 120.570 0.084 0.000 2.359 206 I HA 0.569 4.739 4.170 -0.000 0.000 0.294 206 I C -0.327 175.867 176.117 0.128 0.000 0.987 206 I CA -0.504 60.877 61.300 0.134 0.000 1.225 206 I CB 1.253 39.299 38.000 0.078 0.000 1.366 206 I HN 0.531 nan 8.210 nan 0.000 0.466 207 I N 6.371 127.047 120.570 0.176 0.000 2.389 207 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 207 I C -0.656 175.558 176.117 0.161 0.000 0.999 207 I CA -0.844 60.542 61.300 0.143 0.000 1.129 207 I CB 1.881 39.950 38.000 0.115 0.000 1.288 207 I HN 0.198 nan 8.210 nan 0.000 0.444 208 V N 5.750 125.747 119.914 0.139 0.000 2.435 208 V HA 0.181 4.301 4.120 -0.000 0.000 0.290 208 V C 1.060 177.230 176.094 0.128 0.000 1.030 208 V CA -0.437 61.932 62.300 0.115 0.000 0.881 208 V CB 1.727 33.576 31.823 0.045 0.000 0.983 208 V HN 0.825 nan 8.190 nan 0.000 0.445 209 E N 2.396 122.656 120.200 0.099 0.000 2.347 209 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 209 E C 0.590 177.249 176.600 0.098 0.000 1.008 209 E CA 0.616 57.077 56.400 0.102 0.000 0.852 209 E CB 0.343 30.082 29.700 0.065 0.000 0.783 209 E HN 0.435 nan 8.360 nan 0.000 0.505 210 K N 0.397 120.821 120.400 0.040 0.000 2.118 210 K HA 0.159 4.479 4.320 -0.000 0.000 0.254 210 K C 0.443 176.956 176.600 -0.145 0.000 0.961 210 K CA -0.195 56.076 56.287 -0.028 0.000 0.876 210 K CB 1.374 33.849 32.500 -0.041 0.000 1.077 210 K HN 0.031 nan 8.250 nan 0.000 0.440 211 E N 0.649 120.697 120.200 -0.253 0.000 2.358 211 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 211 E C 0.285 176.708 176.600 -0.295 0.000 1.010 211 E CA 0.231 56.343 56.400 -0.481 0.000 0.856 211 E CB 0.238 29.678 29.700 -0.434 0.000 0.795 211 E HN 0.514 nan 8.360 nan 0.000 0.504 212 A N 1.542 124.255 122.820 -0.178 0.000 3.029 212 A HA 0.024 4.344 4.320 -0.000 0.000 0.251 212 A C -0.115 177.399 177.584 -0.116 0.000 1.749 212 A CA 0.411 52.371 52.037 -0.127 0.000 1.386 212 A CB -0.382 18.563 19.000 -0.091 0.000 1.043 212 A HN 0.053 nan 8.150 nan 0.000 0.638 213 D N -0.831 119.491 120.400 -0.130 0.000 2.335 213 D HA 0.203 4.843 4.640 -0.000 0.000 0.284 213 D C 0.549 176.796 176.300 -0.088 0.000 1.096 213 D CA -0.187 53.752 54.000 -0.103 0.000 0.844 213 D CB 0.196 40.939 40.800 -0.095 0.000 1.454 213 D HN 0.517 nan 8.370 nan 0.000 0.526 214 I N 0.000 120.509 120.570 -0.102 0.000 2.984 214 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 214 I CA 0.000 61.255 61.300 -0.076 0.000 1.566 214 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494