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 1fb8_1_A DATA FIRST_RESID 157 DATA SEQUENCE LVPTAPSLGT KEGYLTKQGG LVKTWKTRWF TLHRNELKYF KDQMSPEPIR DATA SEQUENCE ILDLTECSAV QFDYSQERVN cFCLVFPFRT FYLcAKTGVE ADEWIKILRW DATA SEQUENCE KLSQIR 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 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L C 0.000 176.857 176.870 -0.021 0.000 1.165 157 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 157 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 158 V N 4.745 124.649 119.914 -0.016 0.000 2.525 158 V HA 0.647 4.781 4.120 0.023 0.000 0.299 158 V C -1.901 174.189 176.094 -0.005 0.000 1.034 158 V CA -0.868 61.425 62.300 -0.010 0.000 0.863 158 V CB 1.541 33.359 31.823 -0.008 0.000 0.999 158 V HN 0.852 nan 8.190 nan 0.000 0.423 159 P HA 0.519 nan 4.420 nan 0.000 0.274 159 P C -0.070 177.236 177.300 0.010 0.000 1.256 159 P CA 0.046 63.151 63.100 0.009 0.000 0.795 159 P CB 1.661 33.368 31.700 0.011 0.000 1.038 160 T N -2.401 112.164 114.554 0.017 0.000 3.368 160 T HA 0.628 4.992 4.350 0.023 0.000 0.118 160 T C -0.138 174.569 174.700 0.012 0.000 0.788 160 T CA 0.323 62.430 62.100 0.012 0.000 0.733 160 T CB -0.038 68.836 68.868 0.011 0.000 1.236 160 T HN 0.808 nan 8.240 nan 0.000 0.259 161 A N 1.272 124.101 122.820 0.015 0.000 2.549 161 A HA 0.719 5.053 4.320 0.023 0.000 0.291 161 A C -3.033 174.557 177.584 0.010 0.000 1.034 161 A CA -1.124 50.916 52.037 0.005 0.000 0.655 161 A CB -0.325 18.670 19.000 -0.010 0.000 1.299 161 A HN 0.638 nan 8.150 nan 0.000 0.427 162 P HA 0.248 nan 4.420 nan 0.000 0.268 162 P C 0.061 177.359 177.300 -0.003 0.000 1.205 162 P CA 0.086 63.181 63.100 -0.007 0.000 0.771 162 P CB 0.871 32.529 31.700 -0.069 0.000 0.858 163 S N 1.946 117.665 115.700 0.033 0.000 2.767 163 S HA 0.162 4.646 4.470 0.023 0.000 0.253 163 S C 0.392 175.001 174.600 0.014 0.000 1.082 163 S CA -0.383 57.835 58.200 0.030 0.000 1.148 163 S CB -1.320 61.916 63.200 0.060 0.000 0.808 163 S HN 0.562 nan 8.310 nan 0.000 0.466 164 L N 0.653 121.855 121.223 -0.034 0.000 2.883 164 L HA -0.144 4.210 4.340 0.023 0.000 0.559 164 L C 0.609 177.448 176.870 -0.052 0.000 1.001 164 L CA 1.277 56.067 54.840 -0.084 0.000 1.291 164 L CB -1.188 40.832 42.059 -0.066 0.000 1.557 164 L HN 0.557 nan 8.230 nan 0.000 0.761 165 G N 1.683 110.402 108.800 -0.135 0.000 2.141 165 G HA2 0.032 4.006 3.960 0.023 0.000 0.231 165 G HA3 0.032 4.006 3.960 0.023 0.000 0.231 165 G C 0.354 175.277 174.900 0.038 0.000 0.984 165 G CA 0.564 45.664 45.100 -0.001 0.000 0.660 165 G HN 2.312 nan 8.290 nan 0.000 0.525 166 T N -2.830 111.697 114.554 -0.046 0.000 2.906 166 T HA 0.794 5.158 4.350 0.023 0.000 0.295 166 T C -0.818 173.763 174.700 -0.198 0.000 1.075 166 T CA -0.047 62.007 62.100 -0.076 0.000 1.005 166 T CB 3.260 72.157 68.868 0.049 0.000 1.136 166 T HN 0.791 nan 8.240 nan 0.000 0.498 167 K N 0.607 120.836 120.400 -0.285 0.000 2.598 167 K HA 0.421 4.755 4.320 0.023 0.000 0.271 167 K C -1.862 174.543 176.600 -0.326 0.000 0.947 167 K CA -0.539 55.497 56.287 -0.419 0.000 0.854 167 K CB 2.146 34.164 32.500 -0.802 0.000 1.401 167 K HN 0.880 nan 8.250 nan 0.000 0.415 168 E N 0.588 120.617 120.200 -0.285 0.000 2.356 168 E HA 0.679 5.043 4.350 0.023 0.000 0.275 168 E C -0.979 175.336 176.600 -0.475 0.000 0.904 168 E CA -1.132 55.106 56.400 -0.269 0.000 0.757 168 E CB 2.286 31.931 29.700 -0.091 0.000 1.232 168 E HN 0.829 nan 8.360 nan 0.000 0.442 169 G N 0.903 109.149 108.800 -0.923 0.000 2.328 169 G HA2 0.148 4.122 3.960 0.023 0.000 0.299 169 G HA3 0.148 4.122 3.960 0.023 0.000 0.299 169 G C -1.872 172.721 174.900 -0.512 0.000 1.435 169 G CA -0.997 43.599 45.100 -0.841 0.000 0.865 169 G HN 0.359 nan 8.290 nan 0.000 0.601 170 Y N -0.426 119.881 120.300 0.012 0.000 2.346 170 Y HA 0.655 5.206 4.550 0.003 0.000 0.330 170 Y C 1.009 176.936 175.900 0.046 0.000 1.178 170 Y CA -0.154 58.061 58.100 0.192 0.000 1.331 170 Y CB 1.110 39.746 38.460 0.294 0.000 1.253 170 Y HN 0.344 nan 8.280 nan 0.000 0.529 171 L N 1.795 123.119 121.223 0.168 0.000 2.424 171 L HA 0.425 4.779 4.340 0.023 0.000 0.258 171 L C -0.692 176.175 176.870 -0.005 0.000 0.995 171 L CA -0.889 53.837 54.840 -0.190 0.000 0.821 171 L CB 2.686 44.167 42.059 -0.962 0.000 1.383 171 L HN 0.523 nan 8.230 nan 0.000 0.410 172 T N 1.793 116.326 114.554 -0.036 0.000 2.806 172 T HA 0.318 4.682 4.350 0.023 0.000 0.290 172 T C -0.375 174.394 174.700 0.115 0.000 0.966 172 T CA -0.328 61.834 62.100 0.104 0.000 1.060 172 T CB 1.384 70.329 68.868 0.129 0.000 0.927 172 T HN 0.385 nan 8.240 nan 0.000 0.485 173 K N 2.223 122.716 120.400 0.155 0.000 2.267 173 K HA 0.396 4.730 4.320 0.023 0.000 0.246 173 K C -0.772 175.745 176.600 -0.139 0.000 0.954 173 K CA -0.776 55.533 56.287 0.036 0.000 0.824 173 K CB 1.757 34.241 32.500 -0.027 0.000 1.167 173 K HN 0.564 nan 8.250 nan 0.000 0.431 174 Q N 1.683 121.253 119.800 -0.383 0.000 2.257 174 Q HA 0.319 4.673 4.340 0.023 0.000 0.255 174 Q C -0.205 175.538 176.000 -0.429 0.000 0.920 174 Q CA -0.679 54.618 55.803 -0.843 0.000 0.927 174 Q CB 1.368 29.551 28.738 -0.925 0.000 1.229 174 Q HN 0.854 nan 8.270 nan 0.000 0.433 175 G N 1.647 110.200 108.800 -0.411 0.000 2.614 175 G HA2 0.191 4.165 3.960 0.023 0.000 0.239 175 G HA3 0.191 4.165 3.960 0.023 0.000 0.239 175 G C 0.667 175.448 174.900 -0.197 0.000 1.240 175 G CA 0.082 45.046 45.100 -0.227 0.000 0.842 175 G HN 0.842 nan 8.290 nan 0.000 0.584 176 G N 0.260 108.987 108.800 -0.123 0.000 2.408 176 G HA2 0.018 3.992 3.960 0.023 0.000 0.213 176 G HA3 0.018 3.992 3.960 0.023 0.000 0.213 176 G C 1.577 176.412 174.900 -0.109 0.000 1.177 176 G CA 0.927 45.951 45.100 -0.126 0.000 0.802 176 G HN 0.499 nan 8.290 nan 0.000 0.533 177 L N 0.316 121.490 121.223 -0.081 0.000 2.049 177 L HA 0.341 4.695 4.340 0.023 0.000 0.203 177 L C 0.638 177.459 176.870 -0.081 0.000 1.074 177 L CA 1.031 55.829 54.840 -0.070 0.000 0.749 177 L CB 0.056 42.086 42.059 -0.048 0.000 0.907 177 L HN 0.005 nan 8.230 nan 0.000 0.439 178 V N -0.114 119.746 119.914 -0.091 0.000 2.680 178 V HA 0.468 4.602 4.120 0.023 0.000 0.309 178 V C 0.682 176.683 176.094 -0.155 0.000 1.052 178 V CA -0.411 61.830 62.300 -0.098 0.000 0.908 178 V CB 1.198 32.980 31.823 -0.069 0.000 1.001 178 V HN 0.161 nan 8.190 nan 0.000 0.431 179 K N 1.490 121.786 120.400 -0.174 0.000 3.277 179 K HA 0.301 4.635 4.320 0.023 0.000 0.291 179 K C 0.654 177.030 176.600 -0.373 0.000 0.994 179 K CA 0.451 56.564 56.287 -0.290 0.000 1.147 179 K CB -1.195 31.172 32.500 -0.222 0.000 1.185 179 K HN 0.922 nan 8.250 nan 0.000 0.422 180 T N -2.969 111.412 114.554 -0.288 0.000 2.828 180 T HA 0.518 4.882 4.350 0.023 0.000 0.290 180 T C -0.341 174.127 174.700 -0.386 0.000 1.019 180 T CA -0.704 61.278 62.100 -0.198 0.000 1.031 180 T CB 0.502 69.331 68.868 -0.065 0.000 1.001 180 T HN 0.465 nan 8.240 nan 0.000 0.531 181 W N 1.052 122.352 121.300 -0.001 0.000 2.376 181 W HA 0.576 5.248 4.660 0.018 0.000 0.312 181 W C 0.242 176.764 176.519 0.004 0.000 1.060 181 W CA -0.838 56.508 57.345 0.002 0.000 1.221 181 W CB 1.301 30.762 29.460 0.002 0.000 1.281 181 W HN 0.538 nan 8.180 nan 0.000 0.456 182 K N 1.770 122.271 120.400 0.168 0.000 2.371 182 K HA 0.543 4.877 4.320 0.023 0.000 0.251 182 K C -0.612 176.072 176.600 0.141 0.000 0.934 182 K CA -0.982 55.378 56.287 0.121 0.000 0.798 182 K CB 2.226 34.762 32.500 0.060 0.000 1.204 182 K HN 0.123 nan 8.250 nan 0.000 0.427 183 T N 3.447 118.078 114.554 0.129 0.000 2.728 183 T HA 0.333 4.697 4.350 0.023 0.000 0.296 183 T C -0.228 174.611 174.700 0.233 0.000 0.940 183 T CA -0.685 61.505 62.100 0.151 0.000 1.013 183 T CB 0.296 69.195 68.868 0.051 0.000 0.912 183 T HN 0.206 nan 8.240 nan 0.000 0.484 184 R N 1.362 122.078 120.500 0.360 0.000 2.892 184 R HA 0.399 4.753 4.340 0.023 0.000 0.265 184 R C -0.927 175.797 176.300 0.706 0.000 1.025 184 R CA -1.036 55.320 56.100 0.426 0.000 0.982 184 R CB 1.407 31.779 30.300 0.119 0.000 1.185 184 R HN 0.676 nan 8.270 nan 0.000 0.484 185 W N 3.052 124.608 121.300 0.426 0.000 2.335 185 W HA 0.387 5.078 4.660 0.052 0.000 0.307 185 W C -1.447 175.281 176.519 0.347 0.000 1.117 185 W CA -0.464 57.085 57.345 0.340 0.000 1.228 185 W CB 0.585 30.131 29.460 0.143 0.000 1.240 185 W HN 0.304 nan 8.180 nan 0.000 0.468 186 F N 3.055 122.840 119.950 -0.276 0.000 2.480 186 F HA 0.418 4.960 4.527 0.025 0.000 0.329 186 F C 0.717 176.448 175.800 -0.116 0.000 1.091 186 F CA -0.505 57.434 58.000 -0.102 0.000 0.972 186 F CB 2.082 40.902 39.000 -0.301 0.000 1.150 186 F HN 0.117 nan 8.300 nan 0.000 0.467 187 T N 1.039 115.762 114.554 0.281 0.000 2.893 187 T HA 0.716 5.080 4.350 0.023 0.000 0.293 187 T C -1.567 173.212 174.700 0.131 0.000 1.027 187 T CA -0.785 61.413 62.100 0.165 0.000 0.988 187 T CB 1.756 70.785 68.868 0.268 0.000 1.043 187 T HN 0.501 nan 8.240 nan 0.000 0.461 188 L N 2.506 123.667 121.223 -0.104 0.000 2.372 188 L HA 0.639 4.993 4.340 0.023 0.000 0.273 188 L C -1.567 175.123 176.870 -0.300 0.000 0.989 188 L CA -0.390 54.430 54.840 -0.033 0.000 0.841 188 L CB 0.725 42.866 42.059 0.136 0.000 1.225 188 L HN 0.954 nan 8.230 nan 0.000 0.414 189 H N 4.232 123.394 119.070 0.153 0.000 2.782 189 H HA 0.746 5.314 4.556 0.021 0.000 0.347 189 H C 0.014 175.409 175.328 0.111 0.000 1.038 189 H CA -0.611 55.508 56.048 0.118 0.000 1.255 189 H CB 1.466 31.294 29.762 0.111 0.000 1.623 189 H HN 0.623 nan 8.280 nan 0.000 0.525 190 R N 1.189 121.820 120.500 0.218 0.000 3.988 190 R HA -0.254 4.100 4.340 0.023 0.000 0.345 190 R C -0.148 176.234 176.300 0.137 0.000 0.241 190 R CA 1.391 57.583 56.100 0.154 0.000 1.136 190 R CB -0.966 29.412 30.300 0.130 0.000 1.014 190 R HN 0.608 nan 8.270 nan 0.000 0.555 191 N N 1.977 120.745 118.700 0.114 0.000 2.275 191 N HA 0.133 4.887 4.740 0.023 0.000 0.236 191 N C -1.045 174.536 175.510 0.117 0.000 1.154 191 N CA 0.206 53.318 53.050 0.104 0.000 0.866 191 N CB 0.931 39.461 38.487 0.072 0.000 1.093 191 N HN 0.309 nan 8.380 nan 0.000 0.515 192 E N 1.100 121.378 120.200 0.130 0.000 2.165 192 E HA 0.281 4.645 4.350 0.023 0.000 0.266 192 E C -1.094 175.588 176.600 0.137 0.000 0.889 192 E CA -0.707 55.763 56.400 0.118 0.000 0.756 192 E CB 2.158 31.922 29.700 0.105 0.000 1.131 192 E HN -0.021 nan 8.360 nan 0.000 0.411 193 L N 4.099 125.395 121.223 0.123 0.000 2.272 193 L HA 0.383 4.737 4.340 0.023 0.000 0.289 193 L C -0.971 175.927 176.870 0.047 0.000 1.032 193 L CA -0.021 54.911 54.840 0.153 0.000 0.810 193 L CB 0.471 42.652 42.059 0.204 0.000 1.205 193 L HN 0.351 nan 8.230 nan 0.000 0.422 194 K N 4.488 124.924 120.400 0.060 0.000 2.350 194 K HA 0.632 4.966 4.320 0.023 0.000 0.241 194 K C -1.759 174.723 176.600 -0.196 0.000 0.994 194 K CA -0.771 55.423 56.287 -0.155 0.000 0.839 194 K CB 2.340 34.767 32.500 -0.122 0.000 1.244 194 K HN 0.530 nan 8.250 nan 0.000 0.443 195 Y N -1.140 118.805 120.300 -0.592 0.000 2.470 195 Y HA 0.645 5.204 4.550 0.015 0.000 0.341 195 Y C -1.460 174.149 175.900 -0.485 0.000 1.021 195 Y CA -1.418 56.272 58.100 -0.684 0.000 1.025 195 Y CB 0.752 38.295 38.460 -1.528 0.000 1.266 195 Y HN 0.320 nan 8.280 nan 0.000 0.448 196 F N 1.601 121.618 119.950 0.112 0.000 2.575 196 F HA 0.585 5.119 4.527 0.011 0.000 0.330 196 F C 1.311 177.234 175.800 0.205 0.000 1.056 196 F CA -1.503 56.586 58.000 0.149 0.000 0.964 196 F CB 1.962 41.074 39.000 0.186 0.000 1.258 196 F HN 0.525 nan 8.300 nan 0.000 0.484 197 K N -0.255 120.351 120.400 0.343 0.000 2.032 197 K HA -0.119 4.215 4.320 0.023 0.000 0.209 197 K C -0.017 176.765 176.600 0.304 0.000 1.048 197 K CA 1.759 58.199 56.287 0.255 0.000 0.927 197 K CB 0.046 32.650 32.500 0.172 0.000 0.712 197 K HN 0.624 nan 8.250 nan 0.000 0.441 198 D N -3.508 117.069 120.400 0.296 0.000 2.677 198 D HA 0.048 4.702 4.640 0.023 0.000 0.298 198 D C -0.113 176.179 176.300 -0.013 0.000 1.250 198 D CA -0.446 53.703 54.000 0.247 0.000 0.888 198 D CB 0.960 41.847 40.800 0.145 0.000 1.397 198 D HN -0.047 nan 8.370 nan 0.000 0.461 199 Q N -0.073 119.456 119.800 -0.452 0.000 2.096 199 Q HA -0.123 4.231 4.340 0.023 0.000 0.204 199 Q C 1.333 176.975 176.000 -0.596 0.000 0.982 199 Q CA 1.388 56.523 55.803 -1.113 0.000 0.850 199 Q CB 0.058 27.854 28.738 -1.570 0.000 0.901 199 Q HN 0.383 nan 8.270 nan 0.000 0.422 200 M N 0.327 119.731 119.600 -0.328 0.000 2.618 200 M HA 0.092 4.586 4.480 0.023 0.000 0.240 200 M C 0.277 176.516 176.300 -0.101 0.000 1.123 200 M CA 0.303 55.484 55.300 -0.199 0.000 1.060 200 M CB -0.089 32.432 32.600 -0.131 0.000 1.535 200 M HN -0.128 nan 8.290 nan 0.000 0.507 201 S N 3.363 119.037 115.700 -0.044 0.000 2.465 201 S HA 0.107 4.591 4.470 0.023 0.000 0.280 201 S C -1.023 173.666 174.600 0.148 0.000 1.232 201 S CA -0.918 57.347 58.200 0.107 0.000 1.066 201 S CB 0.569 63.930 63.200 0.268 0.000 0.929 201 S HN 0.252 nan 8.310 nan 0.000 0.494 202 P HA -0.075 nan 4.420 nan 0.000 0.218 202 P C 0.056 177.513 177.300 0.262 0.000 1.148 202 P CA 1.175 64.349 63.100 0.123 0.000 0.822 202 P CB 0.279 32.018 31.700 0.066 0.000 0.784 203 E N 0.546 120.900 120.200 0.256 0.000 2.195 203 E HA 0.359 4.723 4.350 0.023 0.000 0.271 203 E C -2.319 174.295 176.600 0.024 0.000 0.923 203 E CA -2.720 53.779 56.400 0.164 0.000 0.790 203 E CB 1.354 31.080 29.700 0.043 0.000 1.155 203 E HN 0.202 nan 8.360 nan 0.000 0.402 204 P HA 0.290 nan 4.420 nan 0.000 0.284 204 P C 0.768 177.714 177.300 -0.590 0.000 1.253 204 P CA -0.289 62.162 63.100 -1.082 0.000 0.800 204 P CB 1.184 32.180 31.700 -1.174 0.000 0.961 205 I N 1.028 121.253 120.570 -0.575 0.000 2.226 205 I HA -0.100 4.084 4.170 0.023 0.000 0.245 205 I C 1.657 177.453 176.117 -0.536 0.000 1.100 205 I CA 1.451 62.509 61.300 -0.403 0.000 1.374 205 I CB -0.147 37.710 38.000 -0.238 0.000 1.057 205 I HN 0.430 nan 8.210 nan 0.000 0.413 206 R N 0.377 120.339 120.500 -0.898 0.000 2.739 206 R HA 0.613 4.967 4.340 0.023 0.000 0.271 206 R C -1.822 174.062 176.300 -0.694 0.000 1.010 206 R CA -0.656 54.995 56.100 -0.749 0.000 0.897 206 R CB 2.026 31.829 30.300 -0.828 0.000 1.236 206 R HN -0.039 nan 8.270 nan 0.000 0.466 207 I N 4.432 124.745 120.570 -0.428 0.000 2.439 207 I HA 0.303 4.487 4.170 0.023 0.000 0.283 207 I C -0.661 175.310 176.117 -0.244 0.000 1.023 207 I CA -0.677 60.444 61.300 -0.297 0.000 1.100 207 I CB 1.880 39.767 38.000 -0.189 0.000 1.238 207 I HN 0.339 nan 8.210 nan 0.000 0.445 208 L N 5.225 126.307 121.223 -0.234 0.000 2.257 208 L HA 0.301 4.655 4.340 0.023 0.000 0.290 208 L C -0.053 176.791 176.870 -0.044 0.000 1.044 208 L CA -0.409 54.279 54.840 -0.255 0.000 0.810 208 L CB 0.909 42.740 42.059 -0.380 0.000 1.193 208 L HN 0.534 nan 8.230 nan 0.000 0.425 209 D N 3.750 124.147 120.400 -0.004 0.000 2.352 209 D HA 0.103 4.757 4.640 0.023 0.000 0.245 209 D C 0.964 177.426 176.300 0.270 0.000 1.224 209 D CA -0.012 54.050 54.000 0.102 0.000 0.879 209 D CB 0.999 41.839 40.800 0.066 0.000 1.057 209 D HN 0.398 nan 8.370 nan 0.000 0.491 210 L N 2.814 124.179 121.223 0.237 0.000 2.362 210 L HA -0.103 4.251 4.340 0.023 0.000 0.219 210 L C 2.301 179.240 176.870 0.115 0.000 1.134 210 L CA 1.199 56.177 54.840 0.231 0.000 0.807 210 L CB -0.664 41.491 42.059 0.161 0.000 0.927 210 L HN 0.531 nan 8.230 nan 0.000 0.447 211 T N -3.832 110.779 114.554 0.096 0.000 3.098 211 T HA -0.137 4.226 4.350 0.023 0.000 0.266 211 T C 1.295 176.018 174.700 0.038 0.000 1.145 211 T CA 0.920 63.045 62.100 0.043 0.000 1.092 211 T CB -0.139 68.749 68.868 0.034 0.000 0.908 211 T HN 0.453 nan 8.240 nan 0.000 0.526 212 E N -0.622 119.639 120.200 0.101 0.000 2.476 212 E HA 0.204 4.568 4.350 0.023 0.000 0.199 212 E C 0.366 176.928 176.600 -0.062 0.000 1.021 212 E CA -0.442 56.015 56.400 0.094 0.000 0.907 212 E CB 0.404 30.241 29.700 0.229 0.000 0.974 212 E HN 0.475 nan 8.360 nan 0.000 0.489 213 C N 2.028 121.170 119.300 -0.264 0.000 2.482 213 C HA 0.160 4.634 4.460 0.023 0.000 0.378 213 C C 1.931 176.725 174.990 -0.326 0.000 1.284 213 C CA 0.044 58.641 59.018 -0.702 0.000 1.826 213 C CB -0.330 26.966 27.740 -0.740 0.000 2.473 213 C HN 0.407 nan 8.230 nan 0.000 0.562 214 S N 3.995 119.526 115.700 -0.282 0.000 2.517 214 S HA 0.512 4.996 4.470 0.023 0.000 0.214 214 S C 0.276 174.817 174.600 -0.098 0.000 0.991 214 S CA 0.367 58.484 58.200 -0.139 0.000 0.906 214 S CB 0.130 63.275 63.200 -0.091 0.000 0.789 214 S HN 1.552 nan 8.310 nan 0.000 0.513 215 A N 0.288 123.039 122.820 -0.116 0.000 2.599 215 A HA 0.655 4.989 4.320 0.023 0.000 0.294 215 A C -1.623 175.960 177.584 -0.001 0.000 1.055 215 A CA -0.658 51.357 52.037 -0.037 0.000 0.683 215 A CB 1.288 20.290 19.000 0.003 0.000 1.278 215 A HN 0.484 nan 8.150 nan 0.000 0.412 216 V N 1.792 121.735 119.914 0.048 0.000 2.482 216 V HA 0.567 4.701 4.120 0.023 0.000 0.295 216 V C -0.631 175.538 176.094 0.125 0.000 1.026 216 V CA -0.284 62.081 62.300 0.108 0.000 0.856 216 V CB 1.253 33.120 31.823 0.073 0.000 1.001 216 V HN 0.905 nan 8.190 nan 0.000 0.424 217 Q N 3.522 123.432 119.800 0.183 0.000 2.347 217 Q HA 0.555 4.909 4.340 0.023 0.000 0.271 217 Q C -1.103 175.033 176.000 0.227 0.000 1.064 217 Q CA -0.694 55.222 55.803 0.189 0.000 0.800 217 Q CB 3.248 32.086 28.738 0.167 0.000 1.304 217 Q HN 0.662 nan 8.270 nan 0.000 0.438 218 F N 1.989 121.952 119.950 0.022 0.000 2.459 218 F HA 0.119 4.659 4.527 0.023 0.000 0.346 218 F C 0.179 175.910 175.800 -0.115 0.000 1.128 218 F CA -0.030 57.906 58.000 -0.108 0.000 1.268 218 F CB 0.761 39.526 39.000 -0.392 0.000 1.161 218 F HN 0.462 nan 8.300 nan 0.000 0.583 219 D N 4.756 124.665 120.400 -0.818 0.000 2.485 219 D HA 0.081 4.735 4.640 0.023 0.000 0.221 219 D C 0.155 176.152 176.300 -0.504 0.000 1.112 219 D CA -0.090 53.664 54.000 -0.411 0.000 0.911 219 D CB -0.260 40.444 40.800 -0.159 0.000 1.019 219 D HN 0.520 nan 8.370 nan 0.000 0.516 220 Y N 1.173 121.454 120.300 -0.033 0.000 2.680 220 Y HA -0.076 4.489 4.550 0.025 0.000 0.303 220 Y C 2.337 178.277 175.900 0.066 0.000 1.166 220 Y CA 0.335 58.518 58.100 0.138 0.000 1.344 220 Y CB 0.224 38.830 38.460 0.243 0.000 1.002 220 Y HN 0.303 nan 8.280 nan 0.000 0.537 221 S N -0.897 114.885 115.700 0.138 0.000 2.425 221 S HA -0.114 4.370 4.470 0.023 0.000 0.225 221 S C 1.012 175.645 174.600 0.055 0.000 1.024 221 S CA 0.291 58.549 58.200 0.097 0.000 0.951 221 S CB -0.091 63.154 63.200 0.075 0.000 0.796 221 S HN 0.249 nan 8.310 nan 0.000 0.498 222 Q N 2.268 122.074 119.800 0.009 0.000 2.402 222 Q HA 0.138 4.492 4.340 0.023 0.000 0.238 222 Q C -0.003 175.991 176.000 -0.010 0.000 1.126 222 Q CA 0.236 56.032 55.803 -0.012 0.000 0.904 222 Q CB 0.093 28.817 28.738 -0.023 0.000 1.357 222 Q HN 0.380 nan 8.270 nan 0.000 0.491 223 E N 2.752 122.969 120.200 0.028 0.000 2.479 223 E HA 0.053 4.417 4.350 0.023 0.000 0.193 223 E C 1.044 177.665 176.600 0.035 0.000 1.049 223 E CA -0.058 56.377 56.400 0.059 0.000 0.870 223 E CB 0.495 30.237 29.700 0.070 0.000 0.944 223 E HN 0.440 nan 8.360 nan 0.000 0.492 224 R N 0.803 121.303 120.500 -0.000 0.000 2.090 224 R HA 0.033 4.387 4.340 0.023 0.000 0.219 224 R C 0.794 177.080 176.300 -0.024 0.000 1.100 224 R CA 0.721 56.811 56.100 -0.016 0.000 0.991 224 R CB 0.555 30.829 30.300 -0.043 0.000 0.893 224 R HN 0.089 nan 8.270 nan 0.000 0.443 225 V N -2.440 117.446 119.914 -0.046 0.000 3.158 225 V HA 0.486 4.620 4.120 0.023 0.000 0.311 225 V C -1.257 174.812 176.094 -0.041 0.000 1.181 225 V CA -1.338 60.932 62.300 -0.051 0.000 1.054 225 V CB 2.067 33.822 31.823 -0.115 0.000 1.085 225 V HN 0.026 nan 8.190 nan 0.000 0.446 226 N N 1.136 119.836 118.700 0.000 0.000 2.527 226 N HA 0.524 5.278 4.740 0.023 0.000 0.236 226 N C -0.897 174.588 175.510 -0.043 0.000 0.999 226 N CA -0.040 53.050 53.050 0.068 0.000 0.935 226 N CB 1.111 39.743 38.487 0.243 0.000 1.132 226 N HN 0.841 nan 8.380 nan 0.000 0.511 227 c N 1.893 120.310 118.600 -0.304 0.000 2.719 227 c HA 0.822 5.406 4.570 0.023 0.000 0.327 227 c C -0.259 173.547 174.090 -0.472 0.000 1.238 227 c CA -0.954 55.097 56.329 -0.464 0.000 1.727 227 c CB 0.480 42.556 42.510 -0.723 0.000 2.256 227 c HN 0.718 nan 8.230 nan 0.000 0.489 228 F N -0.600 119.017 119.950 -0.556 0.000 2.686 228 F HA 0.749 5.290 4.527 0.023 0.000 0.311 228 F C -0.478 175.153 175.800 -0.283 0.000 1.128 228 F CA -1.143 56.650 58.000 -0.345 0.000 0.946 228 F CB 0.360 39.291 39.000 -0.114 0.000 1.336 228 F HN 0.788 nan 8.300 nan 0.000 0.457 229 C N 1.101 120.446 119.300 0.074 0.000 2.561 229 C HA 0.862 5.336 4.460 0.023 0.000 0.319 229 C C -0.854 174.276 174.990 0.233 0.000 1.198 229 C CA -1.049 58.032 59.018 0.104 0.000 1.665 229 C CB 1.104 28.966 27.740 0.202 0.000 2.258 229 C HN 0.998 nan 8.230 nan 0.000 0.493 230 L N 3.240 124.626 121.223 0.271 0.000 2.276 230 L HA 0.488 4.842 4.340 0.023 0.000 0.286 230 L C -0.397 176.654 176.870 0.301 0.000 1.024 230 L CA -0.382 54.635 54.840 0.295 0.000 0.826 230 L CB 1.621 43.946 42.059 0.444 0.000 1.211 230 L HN 0.700 nan 8.230 nan 0.000 0.422 231 V N 4.518 124.472 119.914 0.066 0.000 2.432 231 V HA 0.330 4.464 4.120 0.023 0.000 0.271 231 V C -0.166 175.831 176.094 -0.161 0.000 1.046 231 V CA -0.046 62.281 62.300 0.046 0.000 0.945 231 V CB 0.712 32.544 31.823 0.016 0.000 0.992 231 V HN 0.379 nan 8.190 nan 0.000 0.471 232 F N 4.863 124.891 119.950 0.130 0.000 2.598 232 F HA 0.492 5.034 4.527 0.025 0.000 0.327 232 F C -1.295 174.511 175.800 0.010 0.000 1.057 232 F CA -1.969 56.081 58.000 0.083 0.000 0.957 232 F CB 1.690 40.789 39.000 0.165 0.000 1.278 232 F HN 0.302 nan 8.300 nan 0.000 0.484 233 P HA -0.184 nan 4.420 nan 0.000 0.216 233 P C 0.757 178.056 177.300 -0.002 0.000 1.157 233 P CA 1.949 64.945 63.100 -0.172 0.000 0.880 233 P CB 0.057 31.405 31.700 -0.587 0.000 0.791 234 F N -2.396 117.636 119.950 0.138 0.000 2.654 234 F HA 0.337 4.878 4.527 0.022 0.000 0.303 234 F C 1.075 176.894 175.800 0.032 0.000 1.099 234 F CA -0.832 57.209 58.000 0.069 0.000 1.270 234 F CB 0.772 39.799 39.000 0.046 0.000 1.024 234 F HN -0.236 nan 8.300 nan 0.000 0.548 235 R N -0.119 120.511 120.500 0.217 0.000 2.858 235 R HA 0.204 4.558 4.340 0.023 0.000 0.252 235 R C -1.822 174.526 176.300 0.079 0.000 1.063 235 R CA -0.302 55.815 56.100 0.029 0.000 0.955 235 R CB 1.421 31.610 30.300 -0.186 0.000 1.259 235 R HN -0.136 nan 8.270 nan 0.000 0.477 236 T N 4.430 118.974 114.554 -0.017 0.000 2.772 236 T HA 0.455 4.819 4.350 0.023 0.000 0.288 236 T C -0.710 173.988 174.700 -0.004 0.000 0.994 236 T CA -0.222 61.945 62.100 0.111 0.000 0.951 236 T CB 0.119 69.050 68.868 0.105 0.000 0.933 236 T HN 0.223 nan 8.240 nan 0.000 0.447 237 F N 2.416 122.476 119.950 0.183 0.000 2.399 237 F HA 0.413 4.953 4.527 0.022 0.000 0.342 237 F C 0.127 175.970 175.800 0.072 0.000 1.106 237 F CA -0.848 57.214 58.000 0.103 0.000 1.196 237 F CB 0.568 39.634 39.000 0.109 0.000 1.163 237 F HN 0.477 nan 8.300 nan 0.000 0.547 238 Y N 4.035 124.341 120.300 0.011 0.000 2.328 238 Y HA 0.660 5.223 4.550 0.022 0.000 0.336 238 Y C -1.298 174.515 175.900 -0.144 0.000 0.960 238 Y CA -1.002 57.054 58.100 -0.074 0.000 1.134 238 Y CB 0.785 39.224 38.460 -0.036 0.000 1.166 238 Y HN 0.394 nan 8.280 nan 0.000 0.464 239 L N 5.439 126.227 121.223 -0.725 0.000 2.370 239 L HA 0.673 5.027 4.340 0.023 0.000 0.266 239 L C -1.174 175.198 176.870 -0.831 0.000 1.002 239 L CA -0.869 53.501 54.840 -0.782 0.000 0.818 239 L CB 2.069 43.411 42.059 -1.195 0.000 1.325 239 L HN 0.569 nan 8.230 nan 0.000 0.418 240 c N 1.866 120.208 118.600 -0.431 0.000 2.396 240 c HA 0.795 5.379 4.570 0.023 0.000 0.321 240 c C 0.668 174.663 174.090 -0.158 0.000 1.233 240 c CA -0.807 55.352 56.329 -0.283 0.000 1.440 240 c CB 1.021 43.406 42.510 -0.208 0.000 2.110 240 c HN 0.897 nan 8.230 nan 0.000 0.473 241 A N 3.146 125.950 122.820 -0.026 0.000 2.286 241 A HA 0.534 4.868 4.320 0.023 0.000 0.286 241 A C 1.111 178.728 177.584 0.055 0.000 1.097 241 A CA -0.185 51.891 52.037 0.065 0.000 0.821 241 A CB 0.538 19.661 19.000 0.206 0.000 1.076 241 A HN 0.845 nan 8.150 nan 0.000 0.490 242 K N 0.034 120.485 120.400 0.085 0.000 2.365 242 K HA 0.019 4.353 4.320 0.023 0.000 0.199 242 K C 0.676 177.313 176.600 0.062 0.000 1.045 242 K CA 1.480 57.807 56.287 0.066 0.000 0.962 242 K CB -0.468 32.088 32.500 0.092 0.000 0.759 242 K HN 0.940 nan 8.250 nan 0.000 0.469 243 T N -5.649 108.954 114.554 0.082 0.000 2.843 243 T HA 0.488 4.852 4.350 0.023 0.000 0.302 243 T C 1.216 175.965 174.700 0.082 0.000 1.232 243 T CA -0.387 61.754 62.100 0.069 0.000 1.009 243 T CB 1.593 70.497 68.868 0.060 0.000 1.254 243 T HN -0.030 nan 8.240 nan 0.000 0.504 244 G N 0.258 109.096 108.800 0.065 0.000 2.418 244 G HA2 -0.103 3.871 3.960 0.023 0.000 0.217 244 G HA3 -0.103 3.871 3.960 0.023 0.000 0.217 244 G C 1.366 176.286 174.900 0.034 0.000 1.158 244 G CA 1.034 46.169 45.100 0.060 0.000 0.771 244 G HN 0.671 nan 8.290 nan 0.000 0.545 245 V N 0.909 120.836 119.914 0.022 0.000 2.287 245 V HA -0.226 3.908 4.120 0.023 0.000 0.248 245 V C 2.726 178.825 176.094 0.008 0.000 1.053 245 V CA 2.409 64.709 62.300 -0.001 0.000 1.027 245 V CB -0.569 31.252 31.823 -0.004 0.000 0.646 245 V HN 0.503 nan 8.190 nan 0.000 0.447 246 E N 0.122 120.357 120.200 0.059 0.000 2.110 246 E HA -0.180 4.184 4.350 0.023 0.000 0.193 246 E C 2.318 179.044 176.600 0.210 0.000 0.988 246 E CA 1.234 57.705 56.400 0.119 0.000 0.804 246 E CB -0.359 29.454 29.700 0.187 0.000 0.745 246 E HN 0.615 nan 8.360 nan 0.000 0.458 247 A N 1.659 124.591 122.820 0.185 0.000 1.858 247 A HA -0.281 4.053 4.320 0.023 0.000 0.216 247 A C 1.943 179.549 177.584 0.036 0.000 1.190 247 A CA 2.034 54.193 52.037 0.203 0.000 0.617 247 A CB -0.686 18.462 19.000 0.247 0.000 0.827 247 A HN 0.230 nan 8.150 nan 0.000 0.443 248 D N -0.674 119.714 120.400 -0.020 0.000 2.123 248 D HA -0.171 4.483 4.640 0.023 0.000 0.196 248 D C 1.919 178.151 176.300 -0.113 0.000 0.992 248 D CA 1.766 55.707 54.000 -0.099 0.000 0.833 248 D CB -0.174 40.566 40.800 -0.100 0.000 0.954 248 D HN 0.629 nan 8.370 nan 0.000 0.455 249 E N -1.045 119.088 120.200 -0.112 0.000 2.077 249 E HA -0.171 4.193 4.350 0.023 0.000 0.193 249 E C 2.008 178.459 176.600 -0.249 0.000 0.989 249 E CA 0.900 57.178 56.400 -0.203 0.000 0.800 249 E CB -0.199 29.341 29.700 -0.267 0.000 0.746 249 E HN 0.504 nan 8.360 nan 0.000 0.452 250 W N 0.709 121.893 121.300 -0.194 0.000 2.379 250 W HA -0.067 4.605 4.660 0.020 0.000 0.307 250 W C 2.119 178.426 176.519 -0.353 0.000 1.200 250 W CA 0.485 57.684 57.345 -0.243 0.000 1.297 250 W CB -0.188 29.135 29.460 -0.229 0.000 1.140 250 W HN 0.014 nan 8.180 nan 0.000 0.507 251 I N 0.373 120.781 120.570 -0.269 0.000 2.226 251 I HA -0.342 3.842 4.170 0.023 0.000 0.245 251 I C 2.325 178.368 176.117 -0.123 0.000 1.100 251 I CA 1.455 62.557 61.300 -0.329 0.000 1.374 251 I CB -0.551 37.241 38.000 -0.346 0.000 1.057 251 I HN -0.060 nan 8.210 nan 0.000 0.413 252 K N 0.506 120.843 120.400 -0.105 0.000 2.032 252 K HA -0.202 4.132 4.320 0.023 0.000 0.209 252 K C 2.216 178.817 176.600 0.000 0.000 1.048 252 K CA 1.670 57.923 56.287 -0.057 0.000 0.927 252 K CB -0.259 32.181 32.500 -0.100 0.000 0.712 252 K HN 0.309 nan 8.250 nan 0.000 0.441 253 I N 1.053 121.596 120.570 -0.045 0.000 2.394 253 I HA -0.244 3.940 4.170 0.023 0.000 0.251 253 I C 1.861 178.074 176.117 0.160 0.000 1.136 253 I CA 0.928 62.236 61.300 0.014 0.000 1.425 253 I CB 0.158 38.082 38.000 -0.125 0.000 1.079 253 I HN 0.139 nan 8.210 nan 0.000 0.425 254 L N 0.236 121.533 121.223 0.123 0.000 2.072 254 L HA -0.173 4.181 4.340 0.023 0.000 0.205 254 L C 2.719 179.659 176.870 0.118 0.000 1.079 254 L CA 1.231 56.160 54.840 0.148 0.000 0.752 254 L CB -0.605 41.538 42.059 0.140 0.000 0.906 254 L HN 0.208 nan 8.230 nan 0.000 0.436 255 R N -0.419 120.135 120.500 0.089 0.000 2.081 255 R HA -0.256 4.098 4.340 0.023 0.000 0.235 255 R C 2.274 178.643 176.300 0.115 0.000 1.131 255 R CA 1.935 58.080 56.100 0.075 0.000 0.960 255 R CB -0.535 29.798 30.300 0.055 0.000 0.856 255 R HN 0.391 nan 8.270 nan 0.000 0.436 256 W N 1.997 123.282 121.300 -0.024 0.000 2.342 256 W HA -0.199 4.474 4.660 0.022 0.000 0.297 256 W C 2.095 178.608 176.519 -0.010 0.000 1.213 256 W CA 1.565 58.898 57.345 -0.021 0.000 1.251 256 W CB -0.060 29.381 29.460 -0.031 0.000 1.136 256 W HN -0.036 nan 8.180 nan 0.000 0.526 257 K N 0.578 121.094 120.400 0.193 0.000 2.148 257 K HA -0.137 4.197 4.320 0.023 0.000 0.204 257 K C 1.878 178.424 176.600 -0.091 0.000 1.050 257 K CA 1.472 57.776 56.287 0.028 0.000 0.942 257 K CB -0.706 31.902 32.500 0.180 0.000 0.724 257 K HN 0.356 nan 8.250 nan 0.000 0.446 258 L N 0.386 121.579 121.223 -0.050 0.000 2.240 258 L HA -0.048 4.306 4.340 0.023 0.000 0.211 258 L C 2.518 179.317 176.870 -0.118 0.000 1.106 258 L CA 0.686 55.486 54.840 -0.068 0.000 0.793 258 L CB -0.247 41.788 42.059 -0.041 0.000 0.927 258 L HN 0.116 nan 8.230 nan 0.000 0.446 259 S N -0.956 114.644 115.700 -0.166 0.000 2.406 259 S HA -0.144 4.340 4.470 0.023 0.000 0.228 259 S C 1.986 176.420 174.600 -0.275 0.000 1.020 259 S CA 0.916 58.998 58.200 -0.197 0.000 0.965 259 S CB 0.075 63.153 63.200 -0.203 0.000 0.798 259 S HN 0.361 nan 8.310 nan 0.000 0.488 260 Q N 1.146 120.696 119.800 -0.416 0.000 2.062 260 Q HA 0.057 4.411 4.340 0.023 0.000 0.196 260 Q C 2.188 178.052 176.000 -0.226 0.000 0.967 260 Q CA 0.864 56.419 55.803 -0.414 0.000 0.832 260 Q CB -0.989 27.367 28.738 -0.637 0.000 0.899 260 Q HN 0.537 nan 8.270 nan 0.000 0.442 261 I N 0.909 121.374 120.570 -0.174 0.000 2.264 261 I HA -0.191 3.993 4.170 0.023 0.000 0.248 261 I C 1.295 177.361 176.117 -0.084 0.000 1.111 261 I CA 0.838 62.079 61.300 -0.098 0.000 1.382 261 I CB -0.259 37.704 38.000 -0.060 0.000 1.060 261 I HN 0.144 nan 8.210 nan 0.000 0.418 262 R N 0.000 120.442 120.500 -0.096 0.000 2.786 262 R HA 0.000 4.354 4.340 0.023 0.000 0.208 262 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 262 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535