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 2q8i_1_B DATA FIRST_RESID 128 DATA SEQUENCE SYPPHMQVLL PALSPTMTMG TVQRWEKKVG EKLSEGDLLA EIETDKATIG DATA SEQUENCE FEVQEEGYLA KILVPEGTRD VPLGTPLCII VEKEADISAF ADY 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 0.000 174.424 174.600 -0.293 0.000 1.055 128 S CA 0.000 58.091 58.200 -0.182 0.000 1.107 128 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 129 Y N 2.500 122.753 120.300 -0.078 0.000 2.453 129 Y HA 0.587 5.137 4.550 0.000 0.000 0.326 129 Y C -2.312 173.619 175.900 0.051 0.000 1.186 129 Y CA -1.960 56.049 58.100 -0.152 0.000 1.200 129 Y CB 0.213 38.529 38.460 -0.239 0.000 1.247 129 Y HN 0.293 nan 8.280 nan 0.000 0.482 130 P HA 0.094 nan 4.420 nan 0.000 0.269 130 P C -2.660 174.905 177.300 0.441 0.000 1.215 130 P CA -1.110 62.166 63.100 0.294 0.000 0.780 130 P CB -0.152 31.705 31.700 0.262 0.000 0.898 131 P HA -0.052 nan 4.420 nan 0.000 0.258 131 P C -0.410 177.058 177.300 0.280 0.000 1.172 131 P CA 1.075 64.334 63.100 0.265 0.000 0.762 131 P CB -0.093 31.692 31.700 0.141 0.000 0.764 132 H N 2.393 121.503 119.070 0.067 0.000 2.977 132 H HA 0.669 5.225 4.556 0.000 0.000 0.350 132 H C -1.437 173.868 175.328 -0.038 0.000 1.238 132 H CA -1.092 54.922 56.048 -0.056 0.000 1.124 132 H CB 1.458 31.089 29.762 -0.218 0.000 1.866 132 H HN 0.236 nan 8.280 nan 0.000 0.550 133 M N 1.670 121.191 119.600 -0.133 0.000 2.393 133 M HA 0.254 4.734 4.480 0.000 0.000 0.299 133 M C -1.273 174.994 176.300 -0.055 0.000 1.103 133 M CA -0.429 54.794 55.300 -0.128 0.000 0.910 133 M CB 2.626 35.188 32.600 -0.064 0.000 1.659 133 M HN 0.779 nan 8.290 nan 0.000 0.445 134 Q N 2.278 122.059 119.800 -0.032 0.000 2.256 134 Q HA 0.468 4.808 4.340 0.000 0.000 0.254 134 Q C -0.956 175.069 176.000 0.042 0.000 0.916 134 Q CA -0.518 55.301 55.803 0.026 0.000 0.932 134 Q CB 2.139 30.906 28.738 0.048 0.000 1.207 134 Q HN 0.490 nan 8.270 nan 0.000 0.426 135 V N 5.369 125.328 119.914 0.075 0.000 2.368 135 V HA 0.227 4.348 4.120 0.000 0.000 0.266 135 V C -0.020 176.164 176.094 0.149 0.000 1.045 135 V CA -0.299 62.079 62.300 0.130 0.000 0.899 135 V CB 0.276 32.206 31.823 0.177 0.000 1.006 135 V HN 0.602 nan 8.190 nan 0.000 0.470 136 L N 4.912 126.206 121.223 0.119 0.000 2.379 136 L HA 0.477 4.817 4.340 0.000 0.000 0.269 136 L C -0.052 176.841 176.870 0.039 0.000 1.084 136 L CA -0.894 53.990 54.840 0.073 0.000 0.802 136 L CB 1.034 43.118 42.059 0.042 0.000 1.175 136 L HN 0.421 nan 8.230 nan 0.000 0.448 137 L N 4.740 125.943 121.223 -0.034 0.000 2.456 137 L HA 0.308 4.648 4.340 0.000 0.000 0.277 137 L C -2.242 174.530 176.870 -0.164 0.000 1.124 137 L CA -1.075 53.662 54.840 -0.171 0.000 0.880 137 L CB -0.135 41.831 42.059 -0.156 0.000 1.192 137 L HN 0.294 nan 8.230 nan 0.000 0.463 138 P HA 0.264 nan 4.420 nan 0.000 0.276 138 P C -1.276 175.938 177.300 -0.144 0.000 1.261 138 P CA -0.654 62.370 63.100 -0.127 0.000 0.800 138 P CB 0.583 32.235 31.700 -0.080 0.000 1.066 139 A N 1.545 124.313 122.820 -0.087 0.000 2.438 139 A HA 0.130 4.450 4.320 0.000 0.000 0.280 139 A C 0.702 178.239 177.584 -0.079 0.000 1.160 139 A CA 0.091 52.080 52.037 -0.079 0.000 0.821 139 A CB -1.011 17.959 19.000 -0.050 0.000 1.101 139 A HN 0.448 nan 8.150 nan 0.000 0.515 140 L N 2.233 123.395 121.223 -0.102 0.000 2.558 140 L HA 0.134 4.474 4.340 0.000 0.000 0.225 140 L C 1.239 178.081 176.870 -0.047 0.000 1.128 140 L CA 1.317 56.107 54.840 -0.084 0.000 0.868 140 L CB -1.187 40.796 42.059 -0.126 0.000 1.006 140 L HN 0.876 nan 8.230 nan 0.000 0.454 141 S N -2.948 112.724 115.700 -0.046 0.000 2.607 141 S HA 0.551 5.021 4.470 0.000 0.000 0.273 141 S C -2.278 172.305 174.600 -0.029 0.000 1.148 141 S CA -0.860 57.321 58.200 -0.031 0.000 0.833 141 S CB 1.519 64.700 63.200 -0.031 0.000 1.130 141 S HN -0.171 nan 8.310 nan 0.000 0.470 142 P HA -0.005 nan 4.420 nan 0.000 0.221 142 P C 1.153 178.440 177.300 -0.022 0.000 1.145 142 P CA 1.705 64.793 63.100 -0.019 0.000 0.795 142 P CB -0.411 31.280 31.700 -0.014 0.000 0.775 143 T N -6.181 108.359 114.554 -0.024 0.000 3.044 143 T HA 0.242 4.592 4.350 0.000 0.000 0.260 143 T C 0.696 175.378 174.700 -0.030 0.000 1.019 143 T CA -0.377 61.709 62.100 -0.024 0.000 0.921 143 T CB -0.569 68.286 68.868 -0.021 0.000 1.053 143 T HN -0.047 nan 8.240 nan 0.000 0.533 144 M N 3.885 123.463 119.600 -0.037 0.000 2.284 144 M HA 0.138 4.618 4.480 0.000 0.000 0.351 144 M C 1.082 177.354 176.300 -0.046 0.000 1.443 144 M CA 0.780 56.051 55.300 -0.047 0.000 1.031 144 M CB 0.751 33.314 32.600 -0.063 0.000 1.893 144 M HN 0.361 nan 8.290 nan 0.000 0.456 145 T N 2.200 116.728 114.554 -0.044 0.000 2.975 145 T HA 0.347 4.697 4.350 0.000 0.000 0.257 145 T C 0.171 174.843 174.700 -0.046 0.000 1.003 145 T CA -0.123 61.953 62.100 -0.040 0.000 0.932 145 T CB 0.111 68.960 68.868 -0.030 0.000 1.087 145 T HN 0.780 nan 8.240 nan 0.000 0.512 146 M N -0.806 118.761 119.600 -0.054 0.000 2.682 146 M HA 0.784 5.264 4.480 0.000 0.000 0.272 146 M C -1.371 174.884 176.300 -0.074 0.000 1.232 146 M CA -0.991 54.273 55.300 -0.060 0.000 0.849 146 M CB 1.669 34.242 32.600 -0.045 0.000 1.695 146 M HN 0.043 nan 8.290 nan 0.000 0.481 147 G N 0.400 109.148 108.800 -0.086 0.000 2.690 147 G HA2 0.673 4.633 3.960 0.000 0.000 0.293 147 G HA3 0.673 4.633 3.960 0.000 0.000 0.293 147 G C -1.713 173.130 174.900 -0.095 0.000 1.399 147 G CA -0.608 44.431 45.100 -0.100 0.000 0.890 147 G HN 0.732 nan 8.290 nan 0.000 0.485 148 T N 0.777 115.276 114.554 -0.093 0.000 2.799 148 T HA 0.374 4.725 4.350 0.000 0.000 0.286 148 T C 0.268 174.892 174.700 -0.127 0.000 0.973 148 T CA -0.221 61.827 62.100 -0.088 0.000 1.035 148 T CB 1.588 70.416 68.868 -0.067 0.000 0.932 148 T HN 0.323 nan 8.240 nan 0.000 0.469 149 V N 4.815 124.645 119.914 -0.140 0.000 2.352 149 V HA 0.094 4.215 4.120 0.000 0.000 0.253 149 V C 1.563 177.532 176.094 -0.208 0.000 1.083 149 V CA 0.112 62.268 62.300 -0.241 0.000 0.993 149 V CB 0.473 32.130 31.823 -0.277 0.000 1.111 149 V HN 0.927 nan 8.190 nan 0.000 0.490 150 Q N 4.384 124.069 119.800 -0.191 0.000 2.137 150 Q HA 0.078 4.418 4.340 0.000 0.000 0.198 150 Q C 1.004 176.934 176.000 -0.117 0.000 0.960 150 Q CA 0.911 56.642 55.803 -0.120 0.000 0.847 150 Q CB 0.456 29.140 28.738 -0.091 0.000 0.915 150 Q HN 0.667 nan 8.270 nan 0.000 0.448 151 R N -0.795 119.590 120.500 -0.192 0.000 2.633 151 R HA 0.141 4.482 4.340 0.000 0.000 0.256 151 R C -2.160 174.016 176.300 -0.208 0.000 1.131 151 R CA -0.489 55.539 56.100 -0.121 0.000 0.994 151 R CB 0.700 30.974 30.300 -0.044 0.000 1.261 151 R HN 0.060 nan 8.270 nan 0.000 0.446 152 W N 3.194 124.505 121.300 0.018 0.000 2.261 152 W HA 0.246 4.906 4.660 0.000 0.000 0.323 152 W C 1.011 177.535 176.519 0.008 0.000 1.243 152 W CA -0.196 57.160 57.345 0.017 0.000 1.210 152 W CB 0.945 30.411 29.460 0.011 0.000 1.149 152 W HN 0.424 nan 8.180 nan 0.000 0.562 153 E N 2.265 122.616 120.200 0.252 0.000 2.548 153 E HA 0.121 4.471 4.350 0.000 0.000 0.206 153 E C -0.069 176.608 176.600 0.127 0.000 1.005 153 E CA 0.210 56.693 56.400 0.137 0.000 0.951 153 E CB 0.436 30.176 29.700 0.067 0.000 1.035 153 E HN 0.244 nan 8.360 nan 0.000 0.470 154 K N 0.830 121.340 120.400 0.183 0.000 2.469 154 K HA 0.450 4.771 4.320 0.000 0.000 0.254 154 K C -0.341 176.289 176.600 0.050 0.000 0.939 154 K CA -0.524 55.819 56.287 0.093 0.000 0.812 154 K CB 2.537 35.083 32.500 0.076 0.000 1.301 154 K HN -0.129 nan 8.250 nan 0.000 0.433 155 K N 0.579 120.983 120.400 0.006 0.000 2.156 155 K HA 0.437 4.758 4.320 0.000 0.000 0.250 155 K C -0.160 176.410 176.600 -0.051 0.000 0.955 155 K CA -1.031 55.238 56.287 -0.031 0.000 0.855 155 K CB 1.606 34.103 32.500 -0.005 0.000 1.101 155 K HN 0.117 nan 8.250 nan 0.000 0.434 156 V N 2.025 121.889 119.914 -0.083 0.000 2.644 156 V HA 0.053 4.173 4.120 0.000 0.000 0.305 156 V C 1.381 177.472 176.094 -0.005 0.000 1.053 156 V CA 2.048 64.311 62.300 -0.063 0.000 1.186 156 V CB 0.181 31.960 31.823 -0.073 0.000 0.895 156 V HN 1.155 nan 8.190 nan 0.000 0.490 157 G N 3.583 112.403 108.800 0.034 0.000 2.238 157 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 157 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 157 G C 0.089 175.084 174.900 0.159 0.000 0.996 157 G CA 0.010 45.159 45.100 0.082 0.000 0.632 157 G HN 0.633 nan 8.290 nan 0.000 0.503 158 E N 0.929 121.188 120.200 0.099 0.000 2.343 158 E HA 0.375 4.725 4.350 0.000 0.000 0.269 158 E C 0.255 176.854 176.600 -0.001 0.000 1.047 158 E CA -0.503 55.935 56.400 0.065 0.000 0.874 158 E CB 1.102 30.808 29.700 0.010 0.000 1.033 158 E HN 0.273 nan 8.360 nan 0.000 0.409 159 K N 2.744 123.068 120.400 -0.126 0.000 2.412 159 K HA 0.100 4.420 4.320 0.000 0.000 0.281 159 K C -0.755 175.668 176.600 -0.295 0.000 1.027 159 K CA -0.041 55.964 56.287 -0.470 0.000 0.989 159 K CB 0.321 32.584 32.500 -0.395 0.000 0.935 159 K HN 0.361 nan 8.250 nan 0.000 0.475 160 L N 3.236 124.258 121.223 -0.335 0.000 2.280 160 L HA 0.266 4.606 4.340 0.000 0.000 0.287 160 L C -0.072 176.686 176.870 -0.187 0.000 1.023 160 L CA -0.599 54.122 54.840 -0.198 0.000 0.819 160 L CB 1.728 43.697 42.059 -0.151 0.000 1.212 160 L HN 0.541 nan 8.230 nan 0.000 0.420 161 S N 1.583 117.199 115.700 -0.140 0.000 2.585 161 S HA 0.163 4.633 4.470 0.000 0.000 0.277 161 S C -0.129 174.416 174.600 -0.092 0.000 1.241 161 S CA -0.573 57.561 58.200 -0.109 0.000 1.041 161 S CB 1.445 64.592 63.200 -0.087 0.000 0.987 161 S HN 0.603 nan 8.310 nan 0.000 0.512 162 E N 0.796 120.950 120.200 -0.077 0.000 2.480 162 E HA 0.281 4.631 4.350 0.000 0.000 0.258 162 E C 1.090 177.651 176.600 -0.064 0.000 0.984 162 E CA 0.849 57.207 56.400 -0.069 0.000 0.930 162 E CB -0.114 29.555 29.700 -0.052 0.000 0.936 162 E HN 0.903 nan 8.360 nan 0.000 0.466 163 G N 3.889 112.644 108.800 -0.075 0.000 2.195 163 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 163 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 163 G C -0.128 174.729 174.900 -0.072 0.000 0.984 163 G CA 0.085 45.145 45.100 -0.067 0.000 0.633 163 G HN 0.653 nan 8.290 nan 0.000 0.525 164 D N -0.021 120.331 120.400 -0.080 0.000 2.390 164 D HA 0.372 5.012 4.640 0.000 0.000 0.236 164 D C 0.742 176.991 176.300 -0.084 0.000 1.189 164 D CA -0.257 53.700 54.000 -0.072 0.000 0.887 164 D CB 0.723 41.480 40.800 -0.072 0.000 1.198 164 D HN 0.292 nan 8.370 nan 0.000 0.444 165 L N 2.022 123.210 121.223 -0.058 0.000 2.319 165 L HA 0.114 4.454 4.340 0.000 0.000 0.280 165 L C 0.358 177.200 176.870 -0.047 0.000 1.099 165 L CA 0.049 54.856 54.840 -0.054 0.000 0.828 165 L CB 0.831 42.876 42.059 -0.023 0.000 1.150 165 L HN 0.381 nan 8.230 nan 0.000 0.442 166 L N 5.063 126.236 121.223 -0.083 0.000 2.445 166 L HA 0.690 5.030 4.340 0.000 0.000 0.207 166 L C 0.314 177.225 176.870 0.068 0.000 1.053 166 L CA 1.071 55.901 54.840 -0.015 0.000 0.841 166 L CB 0.074 42.036 42.059 -0.161 0.000 1.074 166 L HN 0.733 nan 8.230 nan 0.000 0.479 167 A N -0.609 122.204 122.820 -0.011 0.000 2.589 167 A HA 0.610 4.930 4.320 0.000 0.000 0.296 167 A C -1.438 176.111 177.584 -0.059 0.000 1.062 167 A CA -0.768 51.196 52.037 -0.122 0.000 0.686 167 A CB 0.785 19.516 19.000 -0.447 0.000 1.282 167 A HN 0.075 nan 8.150 nan 0.000 0.404 168 E N 1.996 122.133 120.200 -0.105 0.000 2.289 168 E HA 0.415 4.765 4.350 0.000 0.000 0.278 168 E C -0.718 175.807 176.600 -0.126 0.000 1.032 168 E CA -0.263 56.091 56.400 -0.078 0.000 0.854 168 E CB 1.207 30.869 29.700 -0.063 0.000 1.046 168 E HN 0.405 nan 8.360 nan 0.000 0.409 169 I N 1.915 122.424 120.570 -0.100 0.000 2.389 169 I HA 0.197 4.367 4.170 0.000 0.000 0.288 169 I C 0.274 176.329 176.117 -0.103 0.000 0.999 169 I CA -0.613 60.603 61.300 -0.139 0.000 1.129 169 I CB 1.485 39.374 38.000 -0.186 0.000 1.288 169 I HN 0.525 nan 8.210 nan 0.000 0.444 170 E N 5.013 125.155 120.200 -0.097 0.000 2.134 170 E HA 0.431 4.781 4.350 0.000 0.000 0.278 170 E C -0.360 176.199 176.600 -0.069 0.000 0.959 170 E CA -0.314 56.043 56.400 -0.072 0.000 0.783 170 E CB 1.400 31.064 29.700 -0.060 0.000 1.095 170 E HN 0.745 nan 8.360 nan 0.000 0.399 171 T N 0.644 115.162 114.554 -0.060 0.000 2.893 171 T HA 0.138 4.488 4.350 0.000 0.000 0.279 171 T C 0.924 175.599 174.700 -0.041 0.000 0.991 171 T CA -0.583 61.486 62.100 -0.053 0.000 0.950 171 T CB 0.965 69.801 68.868 -0.054 0.000 1.223 171 T HN 0.335 nan 8.240 nan 0.000 0.585 172 D N -0.366 120.012 120.400 -0.036 0.000 2.271 172 D HA -0.067 4.573 4.640 0.000 0.000 0.207 172 D C 1.524 177.809 176.300 -0.026 0.000 0.983 172 D CA 1.115 55.098 54.000 -0.029 0.000 0.878 172 D CB 0.101 40.885 40.800 -0.028 0.000 0.920 172 D HN 0.385 nan 8.370 nan 0.000 0.479 173 K N -1.034 119.349 120.400 -0.029 0.000 2.399 173 K HA 0.469 4.789 4.320 0.000 0.000 0.196 173 K C 0.245 176.830 176.600 -0.024 0.000 1.117 173 K CA 0.279 56.551 56.287 -0.025 0.000 0.965 173 K CB 1.490 33.975 32.500 -0.025 0.000 0.983 173 K HN 0.074 nan 8.250 nan 0.000 0.531 174 A N 0.249 123.052 122.820 -0.029 0.000 2.586 174 A HA 0.548 4.868 4.320 0.000 0.000 0.291 174 A C -1.344 176.220 177.584 -0.033 0.000 1.062 174 A CA -0.556 51.465 52.037 -0.027 0.000 0.666 174 A CB 1.008 19.993 19.000 -0.025 0.000 1.281 174 A HN -0.061 nan 8.150 nan 0.000 0.421 175 T N 1.659 116.196 114.554 -0.029 0.000 2.772 175 T HA 0.590 4.940 4.350 0.000 0.000 0.288 175 T C -0.411 174.273 174.700 -0.026 0.000 0.994 175 T CA 0.117 62.198 62.100 -0.033 0.000 0.951 175 T CB -0.026 68.825 68.868 -0.029 0.000 0.933 175 T HN 0.422 nan 8.240 nan 0.000 0.447 176 I N 2.156 122.709 120.570 -0.029 0.000 2.404 176 I HA 0.468 4.638 4.170 0.000 0.000 0.293 176 I C 0.965 177.089 176.117 0.011 0.000 0.992 176 I CA -1.050 60.244 61.300 -0.011 0.000 1.149 176 I CB 1.706 39.694 38.000 -0.021 0.000 1.315 176 I HN 0.672 nan 8.210 nan 0.000 0.446 177 G N 5.896 114.713 108.800 0.028 0.000 2.444 177 G HA2 0.233 4.193 3.960 0.000 0.000 0.303 177 G HA3 0.233 4.193 3.960 0.000 0.000 0.303 177 G C -0.656 174.315 174.900 0.117 0.000 1.032 177 G CA -0.191 44.936 45.100 0.046 0.000 1.137 177 G HN 0.384 nan 8.290 nan 0.000 0.430 178 F N 2.616 122.527 119.950 -0.065 0.000 2.472 178 F HA 0.352 4.879 4.527 0.000 0.000 0.364 178 F C 0.510 176.289 175.800 -0.036 0.000 1.090 178 F CA -1.355 56.611 58.000 -0.057 0.000 1.188 178 F CB 0.671 39.618 39.000 -0.088 0.000 1.105 178 F HN 0.471 nan 8.300 nan 0.000 0.536 179 E N 3.544 123.618 120.200 -0.211 0.000 2.283 179 E HA 0.369 4.719 4.350 0.000 0.000 0.267 179 E C -0.872 175.400 176.600 -0.547 0.000 1.045 179 E CA -1.034 55.182 56.400 -0.306 0.000 0.884 179 E CB 1.701 31.326 29.700 -0.124 0.000 1.106 179 E HN 0.390 nan 8.360 nan 0.000 0.408 180 V N 2.996 122.698 119.914 -0.354 0.000 2.529 180 V HA -0.086 4.034 4.120 0.000 0.000 0.292 180 V C 0.631 176.611 176.094 -0.190 0.000 1.028 180 V CA 0.626 62.756 62.300 -0.283 0.000 1.074 180 V CB 0.897 32.616 31.823 -0.173 0.000 0.958 180 V HN 0.736 nan 8.190 nan 0.000 0.481 181 Q N 2.457 122.165 119.800 -0.154 0.000 2.396 181 Q HA 0.138 4.478 4.340 0.000 0.000 0.209 181 Q C 0.190 176.157 176.000 -0.054 0.000 0.906 181 Q CA 0.366 56.124 55.803 -0.075 0.000 0.927 181 Q CB 0.492 29.212 28.738 -0.030 0.000 1.069 181 Q HN 0.879 nan 8.270 nan 0.000 0.523 182 E N 0.947 121.109 120.200 -0.062 0.000 2.308 182 E HA 0.205 4.556 4.350 0.000 0.000 0.275 182 E C -1.168 175.395 176.600 -0.062 0.000 0.890 182 E CA -0.715 55.656 56.400 -0.048 0.000 0.754 182 E CB 1.048 30.730 29.700 -0.031 0.000 1.207 182 E HN 0.204 nan 8.360 nan 0.000 0.426 183 E N 1.179 121.343 120.200 -0.060 0.000 2.373 183 E HA 0.646 4.996 4.350 0.000 0.000 0.263 183 E C 0.396 176.950 176.600 -0.077 0.000 1.073 183 E CA -0.407 55.942 56.400 -0.084 0.000 0.894 183 E CB 1.008 30.659 29.700 -0.082 0.000 1.008 183 E HN 0.812 nan 8.360 nan 0.000 0.420 184 G N 0.776 109.489 108.800 -0.145 0.000 2.553 184 G HA2 0.132 4.092 3.960 0.000 0.000 0.106 184 G HA3 0.132 4.092 3.960 0.000 0.000 0.106 184 G C -1.796 172.894 174.900 -0.351 0.000 1.126 184 G CA -0.807 44.231 45.100 -0.103 0.000 1.075 184 G HN 0.467 nan 8.290 nan 0.000 0.472 185 Y N -0.406 119.871 120.300 -0.037 0.000 2.479 185 Y HA 0.591 5.141 4.550 0.000 0.000 0.338 185 Y C -0.016 175.844 175.900 -0.067 0.000 1.055 185 Y CA -0.658 57.418 58.100 -0.039 0.000 1.023 185 Y CB 2.300 40.746 38.460 -0.023 0.000 1.287 185 Y HN 0.513 nan 8.280 nan 0.000 0.447 186 L N 3.247 124.505 121.223 0.058 0.000 2.433 186 L HA 0.301 4.641 4.340 0.000 0.000 0.275 186 L C 0.636 177.487 176.870 -0.030 0.000 1.128 186 L CA 0.233 55.056 54.840 -0.028 0.000 0.875 186 L CB 0.997 43.018 42.059 -0.063 0.000 1.171 186 L HN 1.037 nan 8.230 nan 0.000 0.463 187 A N 5.431 128.192 122.820 -0.099 0.000 1.942 187 A HA 0.104 4.424 4.320 0.000 0.000 0.209 187 A C 0.677 178.206 177.584 -0.092 0.000 1.214 187 A CA 0.464 52.438 52.037 -0.106 0.000 0.686 187 A CB 0.287 19.098 19.000 -0.316 0.000 0.871 187 A HN 0.661 nan 8.150 nan 0.000 0.460 188 K N -0.849 119.456 120.400 -0.159 0.000 2.562 188 K HA 0.589 4.909 4.320 0.000 0.000 0.267 188 K C -1.993 174.454 176.600 -0.255 0.000 0.938 188 K CA -0.524 55.671 56.287 -0.152 0.000 0.840 188 K CB 1.380 33.841 32.500 -0.064 0.000 1.390 188 K HN 0.136 nan 8.250 nan 0.000 0.428 189 I N 5.870 126.244 120.570 -0.326 0.000 2.297 189 I HA 0.096 4.266 4.170 0.000 0.000 0.291 189 I C 0.384 176.341 176.117 -0.266 0.000 1.033 189 I CA -0.601 60.419 61.300 -0.466 0.000 1.253 189 I CB 1.122 38.656 38.000 -0.777 0.000 1.396 189 I HN 0.627 nan 8.210 nan 0.000 0.476 190 L N 7.445 128.560 121.223 -0.180 0.000 2.209 190 L HA 0.093 4.433 4.340 0.000 0.000 0.207 190 L C 0.657 177.511 176.870 -0.028 0.000 1.094 190 L CA 1.121 55.875 54.840 -0.142 0.000 0.790 190 L CB -0.262 41.723 42.059 -0.124 0.000 0.932 190 L HN 0.271 nan 8.230 nan 0.000 0.447 191 V N 2.371 122.356 119.914 0.120 0.000 2.334 191 V HA 0.316 4.436 4.120 0.000 0.000 0.281 191 V C -2.139 174.163 176.094 0.346 0.000 1.016 191 V CA -1.722 60.700 62.300 0.204 0.000 0.832 191 V CB 1.204 33.154 31.823 0.210 0.000 0.999 191 V HN 0.068 nan 8.190 nan 0.000 0.439 192 P HA 0.035 nan 4.420 nan 0.000 0.266 192 P C 0.080 177.561 177.300 0.302 0.000 1.195 192 P CA -0.034 63.215 63.100 0.248 0.000 0.768 192 P CB 0.632 32.399 31.700 0.112 0.000 0.838 193 E N 1.456 121.894 120.200 0.396 0.000 2.829 193 E HA 0.024 4.374 4.350 0.000 0.000 0.264 193 E C 1.283 177.935 176.600 0.087 0.000 0.922 193 E CA 1.546 58.062 56.400 0.194 0.000 0.960 193 E CB -0.605 29.236 29.700 0.234 0.000 0.918 193 E HN 0.801 nan 8.360 nan 0.000 0.497 194 G N 3.034 111.845 108.800 0.019 0.000 2.213 194 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 194 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 194 G C 0.291 175.194 174.900 0.004 0.000 0.991 194 G CA 0.132 45.237 45.100 0.009 0.000 0.629 194 G HN 0.614 nan 8.290 nan 0.000 0.517 195 T N 3.363 117.925 114.554 0.013 0.000 2.761 195 T HA 0.429 4.779 4.350 0.000 0.000 0.287 195 T C 0.904 175.595 174.700 -0.015 0.000 0.931 195 T CA 0.058 62.164 62.100 0.009 0.000 1.164 195 T CB 0.514 69.400 68.868 0.029 0.000 0.876 195 T HN 0.450 nan 8.240 nan 0.000 0.534 196 R N 2.549 123.040 120.500 -0.015 0.000 2.582 196 R HA 0.176 4.516 4.340 0.000 0.000 0.271 196 R C 0.069 176.354 176.300 -0.025 0.000 1.078 196 R CA -0.668 55.418 56.100 -0.024 0.000 1.127 196 R CB 0.276 30.565 30.300 -0.019 0.000 1.038 196 R HN 0.571 nan 8.270 nan 0.000 0.500 197 D N -0.185 120.195 120.400 -0.034 0.000 2.772 197 D HA -0.126 4.514 4.640 0.000 0.000 0.233 197 D C -0.721 175.561 176.300 -0.031 0.000 1.143 197 D CA 0.672 54.653 54.000 -0.032 0.000 0.700 197 D CB -1.257 39.529 40.800 -0.022 0.000 1.076 197 D HN 0.147 nan 8.370 nan 0.000 0.430 198 V N 0.727 120.617 119.914 -0.040 0.000 2.479 198 V HA 0.181 4.301 4.120 0.000 0.000 0.281 198 V C -1.544 174.524 176.094 -0.043 0.000 1.031 198 V CA -0.809 61.470 62.300 -0.036 0.000 1.038 198 V CB 0.698 32.495 31.823 -0.043 0.000 0.981 198 V HN 0.009 nan 8.190 nan 0.000 0.478 199 P HA 0.188 nan 4.420 nan 0.000 0.272 199 P C -0.046 177.230 177.300 -0.041 0.000 1.223 199 P CA -0.488 62.593 63.100 -0.033 0.000 0.784 199 P CB 0.458 32.147 31.700 -0.019 0.000 0.923 200 L N 1.279 122.475 121.223 -0.046 0.000 2.573 200 L HA 0.027 4.367 4.340 0.000 0.000 0.290 200 L C 1.858 178.710 176.870 -0.031 0.000 1.247 200 L CA 1.217 56.027 54.840 -0.050 0.000 0.876 200 L CB -1.130 40.903 42.059 -0.043 0.000 1.123 200 L HN 0.860 nan 8.230 nan 0.000 0.505 201 G N 1.679 110.461 108.800 -0.029 0.000 2.253 201 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 201 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 201 G C 0.448 175.351 174.900 0.005 0.000 0.998 201 G CA 0.237 45.333 45.100 -0.007 0.000 0.621 201 G HN 0.585 nan 8.290 nan 0.000 0.524 202 T N 4.028 118.582 114.554 -0.001 0.000 2.867 202 T HA 0.426 4.776 4.350 0.000 0.000 0.297 202 T C -2.032 172.686 174.700 0.031 0.000 0.989 202 T CA -0.043 62.065 62.100 0.013 0.000 1.159 202 T CB 1.264 70.135 68.868 0.005 0.000 0.928 202 T HN 0.165 nan 8.240 nan 0.000 0.538 203 P HA 0.143 nan 4.420 nan 0.000 0.265 203 P C 0.326 177.675 177.300 0.080 0.000 1.193 203 P CA 0.043 63.179 63.100 0.059 0.000 0.765 203 P CB 0.532 32.262 31.700 0.049 0.000 0.823 204 L N 2.144 123.452 121.223 0.142 0.000 2.467 204 L HA 0.218 4.558 4.340 0.000 0.000 0.213 204 L C 0.898 177.909 176.870 0.235 0.000 1.053 204 L CA 0.507 55.502 54.840 0.260 0.000 0.847 204 L CB 0.107 42.397 42.059 0.386 0.000 1.075 204 L HN 0.535 nan 8.230 nan 0.000 0.479 205 C N -2.199 117.177 119.300 0.126 0.000 3.295 205 C HA 0.587 5.048 4.460 0.000 0.000 0.341 205 C C -0.922 174.043 174.990 -0.041 0.000 1.418 205 C CA -1.368 57.630 59.018 -0.032 0.000 1.240 205 C CB 1.115 28.789 27.740 -0.110 0.000 1.562 205 C HN 0.067 nan 8.230 nan 0.000 0.457 206 I N 1.449 121.947 120.570 -0.120 0.000 2.465 206 I HA 0.575 4.745 4.170 0.000 0.000 0.291 206 I C -0.611 175.397 176.117 -0.180 0.000 1.014 206 I CA -0.575 60.633 61.300 -0.153 0.000 1.093 206 I CB 1.600 39.442 38.000 -0.264 0.000 1.267 206 I HN 0.574 nan 8.210 nan 0.000 0.431 207 I N 6.337 126.828 120.570 -0.132 0.000 2.493 207 I HA 0.525 4.695 4.170 0.000 0.000 0.298 207 I C -0.683 175.378 176.117 -0.093 0.000 0.998 207 I CA -0.859 60.386 61.300 -0.092 0.000 1.137 207 I CB 2.322 40.293 38.000 -0.048 0.000 1.310 207 I HN 0.204 nan 8.210 nan 0.000 0.445 208 V N 4.830 124.727 119.914 -0.027 0.000 2.962 208 V HA 0.238 4.358 4.120 0.000 0.000 0.313 208 V C 0.532 176.705 176.094 0.132 0.000 1.099 208 V CA -0.240 62.075 62.300 0.024 0.000 0.971 208 V CB 2.246 34.061 31.823 -0.014 0.000 1.028 208 V HN 0.863 nan 8.190 nan 0.000 0.430 209 E N 2.766 123.039 120.200 0.123 0.000 2.046 209 E HA 0.003 4.353 4.350 0.000 0.000 0.190 209 E C 0.262 176.987 176.600 0.208 0.000 0.982 209 E CA 1.374 57.862 56.400 0.147 0.000 0.800 209 E CB 0.187 29.945 29.700 0.096 0.000 0.756 209 E HN 0.519 nan 8.360 nan 0.000 0.449 210 K N -0.367 120.091 120.400 0.097 0.000 2.166 210 K HA 0.162 4.482 4.320 0.000 0.000 0.245 210 K C 0.561 176.970 176.600 -0.319 0.000 0.967 210 K CA 0.025 56.284 56.287 -0.047 0.000 0.863 210 K CB 1.231 33.714 32.500 -0.028 0.000 1.107 210 K HN 0.088 nan 8.250 nan 0.000 0.436 211 E N 0.779 120.550 120.200 -0.715 0.000 2.216 211 E HA -0.064 4.286 4.350 0.000 0.000 0.192 211 E C 1.216 177.643 176.600 -0.288 0.000 0.988 211 E CA 0.841 56.777 56.400 -0.773 0.000 0.834 211 E CB -0.095 28.990 29.700 -1.025 0.000 0.772 211 E HN 0.509 nan 8.360 nan 0.000 0.479 212 A N 2.052 124.761 122.820 -0.185 0.000 2.084 212 A HA -0.206 4.115 4.320 0.000 0.000 0.221 212 A C 1.494 179.065 177.584 -0.022 0.000 1.161 212 A CA 1.740 53.730 52.037 -0.079 0.000 0.653 212 A CB -0.376 18.593 19.000 -0.053 0.000 0.802 212 A HN 0.209 nan 8.150 nan 0.000 0.457 213 D N -0.933 119.468 120.400 0.003 0.000 2.328 213 D HA 0.157 4.797 4.640 0.000 0.000 0.221 213 D C 1.399 177.841 176.300 0.238 0.000 1.072 213 D CA 0.099 54.176 54.000 0.129 0.000 0.850 213 D CB 0.072 40.978 40.800 0.178 0.000 0.922 213 D HN 0.518 nan 8.370 nan 0.000 0.516 214 I N 1.157 121.792 120.570 0.109 0.000 2.286 214 I HA -0.236 3.934 4.170 0.000 0.000 0.245 214 I C 2.420 178.665 176.117 0.214 0.000 1.104 214 I CA 0.817 62.210 61.300 0.154 0.000 1.397 214 I CB -0.010 38.017 38.000 0.045 0.000 1.072 214 I HN -0.046 nan 8.210 nan 0.000 0.417 215 S N 1.379 117.144 115.700 0.109 0.000 2.399 215 S HA -0.143 4.327 4.470 0.000 0.000 0.231 215 S C 2.135 176.761 174.600 0.044 0.000 1.022 215 S CA 0.790 59.030 58.200 0.066 0.000 0.983 215 S CB -0.755 62.456 63.200 0.019 0.000 0.803 215 S HN 0.404 nan 8.310 nan 0.000 0.480 216 A N -0.020 122.803 122.820 0.004 0.000 2.285 216 A HA 0.136 4.456 4.320 0.000 0.000 0.214 216 A C 1.179 178.400 177.584 -0.604 0.000 1.188 216 A CA 0.915 52.772 52.037 -0.299 0.000 0.707 216 A CB -0.879 17.854 19.000 -0.445 0.000 0.771 216 A HN 0.633 nan 8.150 nan 0.000 0.488 217 F N -3.156 116.812 119.950 0.031 0.000 2.925 217 F HA 0.321 4.848 4.527 0.000 0.000 0.355 217 F C 2.037 177.865 175.800 0.046 0.000 1.073 217 F CA 0.104 58.108 58.000 0.005 0.000 1.127 217 F CB -0.078 38.881 39.000 -0.069 0.000 1.123 217 F HN 0.118 nan 8.300 nan 0.000 0.551 218 A N -0.012 122.906 122.820 0.163 0.000 2.076 218 A HA -0.207 4.113 4.320 0.000 0.000 0.220 218 A C 1.747 179.394 177.584 0.104 0.000 1.160 218 A CA 2.180 54.280 52.037 0.105 0.000 0.653 218 A CB -0.548 18.489 19.000 0.061 0.000 0.801 218 A HN 0.223 nan 8.150 nan 0.000 0.455 219 D N -2.019 118.436 120.400 0.092 0.000 2.264 219 D HA -0.004 4.636 4.640 0.000 0.000 0.208 219 D C 0.744 177.126 176.300 0.138 0.000 0.966 219 D CA 0.149 54.196 54.000 0.078 0.000 0.864 219 D CB -0.350 40.465 40.800 0.025 0.000 0.933 219 D HN 0.527 nan 8.370 nan 0.000 0.499 220 Y N 0.000 120.343 120.300 0.071 0.000 2.660 220 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 220 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 220 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758