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 3cu1_1_C DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.514 175.510 0.006 0.000 1.280 150 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 150 N CB 0.000 38.495 38.487 0.012 0.000 1.341 151 K N 2.600 122.994 120.400 -0.011 0.000 2.366 151 K HA -0.040 4.270 4.320 -0.016 0.000 0.272 151 K C -0.073 176.490 176.600 -0.062 0.000 1.151 151 K CA 0.459 56.748 56.287 0.005 0.000 1.173 151 K CB 0.133 32.520 32.500 -0.189 0.000 0.853 151 K HN 0.277 nan 8.250 nan 0.000 0.473 152 R N 2.300 122.872 120.500 0.120 0.000 2.686 152 R HA 0.544 4.874 4.340 -0.016 0.000 0.283 152 R C -0.890 175.536 176.300 0.210 0.000 0.978 152 R CA -0.944 55.215 56.100 0.098 0.000 0.897 152 R CB 1.409 31.727 30.300 0.030 0.000 1.192 152 R HN 0.365 nan 8.270 nan 0.000 0.457 153 A N 3.545 126.457 122.820 0.154 0.000 2.409 153 A HA 0.390 4.700 4.320 -0.016 0.000 0.246 153 A C -2.097 175.542 177.584 0.092 0.000 1.099 153 A CA -1.065 51.053 52.037 0.135 0.000 0.789 153 A CB -0.439 18.607 19.000 0.077 0.000 1.053 153 A HN 0.651 nan 8.150 nan 0.000 0.503 154 P HA 0.460 nan 4.420 nan 0.000 0.274 154 P C -1.228 175.962 177.300 -0.184 0.000 1.237 154 P CA 0.328 63.324 63.100 -0.175 0.000 0.793 154 P CB 0.321 31.814 31.700 -0.346 0.000 0.977 155 Y N -2.937 117.111 120.300 -0.420 0.000 2.571 155 Y HA 0.624 5.163 4.550 -0.019 0.000 0.341 155 Y C -1.344 174.292 175.900 -0.439 0.000 1.076 155 Y CA -1.644 56.202 58.100 -0.423 0.000 1.029 155 Y CB 0.401 38.743 38.460 -0.196 0.000 1.308 155 Y HN 0.324 nan 8.280 nan 0.000 0.461 156 W N 1.351 122.611 121.300 -0.066 0.000 2.202 156 W HA 0.450 5.100 4.660 -0.016 0.000 0.332 156 W C 0.891 177.351 176.519 -0.099 0.000 1.263 156 W CA 0.130 57.361 57.345 -0.191 0.000 1.223 156 W CB 1.618 30.997 29.460 -0.136 0.000 1.128 156 W HN 0.780 nan 8.180 nan 0.000 0.573 157 T N -2.063 112.537 114.554 0.077 0.000 3.054 157 T HA 0.092 4.432 4.350 -0.016 0.000 0.255 157 T C 0.319 175.075 174.700 0.093 0.000 1.035 157 T CA -0.048 62.102 62.100 0.082 0.000 0.941 157 T CB -0.095 68.761 68.868 -0.020 0.000 1.026 157 T HN 0.341 nan 8.240 nan 0.000 0.533 158 N N 0.431 119.181 118.700 0.083 0.000 2.651 158 N HA 0.218 4.949 4.740 -0.016 0.000 0.277 158 N C 0.754 176.250 175.510 -0.023 0.000 1.787 158 N CA -0.110 52.965 53.050 0.042 0.000 0.818 158 N CB 0.449 38.963 38.487 0.044 0.000 1.316 158 N HN 0.025 nan 8.380 nan 0.000 0.503 159 T N 0.354 114.894 114.554 -0.024 0.000 2.721 159 T HA -0.166 4.174 4.350 -0.016 0.000 0.268 159 T C 1.293 175.947 174.700 -0.076 0.000 1.038 159 T CA 1.628 63.665 62.100 -0.106 0.000 1.145 159 T CB 0.133 68.990 68.868 -0.019 0.000 0.858 159 T HN 0.460 nan 8.240 nan 0.000 0.459 160 E N 0.456 120.646 120.200 -0.017 0.000 2.049 160 E HA -0.224 4.116 4.350 -0.016 0.000 0.198 160 E C 2.276 178.877 176.600 0.002 0.000 1.007 160 E CA 1.402 57.802 56.400 -0.001 0.000 0.809 160 E CB -0.206 29.503 29.700 0.015 0.000 0.749 160 E HN 0.456 nan 8.360 nan 0.000 0.450 161 K N 1.222 121.626 120.400 0.007 0.000 2.147 161 K HA -0.140 4.170 4.320 -0.016 0.000 0.205 161 K C 2.198 178.840 176.600 0.071 0.000 1.049 161 K CA 1.581 57.893 56.287 0.041 0.000 0.936 161 K CB -0.105 32.431 32.500 0.059 0.000 0.722 161 K HN 0.175 nan 8.250 nan 0.000 0.446 162 M N 0.110 119.692 119.600 -0.030 0.000 2.628 162 M HA 0.045 4.516 4.480 -0.016 0.000 0.232 162 M C 0.993 177.318 176.300 0.042 0.000 1.128 162 M CA 0.958 56.232 55.300 -0.042 0.000 1.040 162 M CB -0.010 32.328 32.600 -0.437 0.000 1.608 162 M HN 0.137 nan 8.290 nan 0.000 0.507 163 E N 1.792 122.030 120.200 0.062 0.000 2.435 163 E HA -0.045 4.295 4.350 -0.016 0.000 0.195 163 E C 0.620 177.322 176.600 0.169 0.000 1.029 163 E CA 0.170 56.627 56.400 0.096 0.000 0.865 163 E CB -0.040 29.687 29.700 0.045 0.000 0.833 163 E HN 0.566 nan 8.360 nan 0.000 0.510 164 K N 1.785 122.313 120.400 0.213 0.000 2.127 164 K HA 0.069 4.379 4.320 -0.016 0.000 0.261 164 K C 0.414 177.270 176.600 0.427 0.000 1.129 164 K CA -0.402 56.010 56.287 0.208 0.000 0.993 164 K CB 0.348 32.905 32.500 0.095 0.000 1.410 164 K HN -0.038 nan 8.250 nan 0.000 0.380 165 R N 1.449 122.183 120.500 0.390 0.000 2.093 165 R HA -0.038 4.292 4.340 -0.016 0.000 0.224 165 R C 0.710 177.351 176.300 0.568 0.000 1.101 165 R CA 0.455 56.851 56.100 0.493 0.000 0.979 165 R CB -0.720 29.765 30.300 0.310 0.000 0.877 165 R HN 0.405 nan 8.270 nan 0.000 0.441 166 L N 2.734 124.196 121.223 0.397 0.000 2.261 166 L HA 0.191 4.521 4.340 -0.016 0.000 0.289 166 L C -0.598 176.429 176.870 0.263 0.000 1.059 166 L CA -0.133 54.917 54.840 0.349 0.000 0.816 166 L CB 0.363 42.542 42.059 0.200 0.000 1.191 166 L HN 0.114 nan 8.230 nan 0.000 0.431 167 H N 5.571 124.748 119.070 0.179 0.000 2.685 167 H HA 0.502 5.050 4.556 -0.014 0.000 0.286 167 H C -0.481 174.888 175.328 0.068 0.000 1.102 167 H CA -0.423 55.684 56.048 0.098 0.000 1.254 167 H CB 1.100 30.927 29.762 0.108 0.000 1.397 167 H HN 0.797 nan 8.280 nan 0.000 0.473 168 A N 4.461 127.325 122.820 0.074 0.000 2.260 168 A HA 0.499 4.809 4.320 -0.016 0.000 0.314 168 A C -0.214 177.380 177.584 0.017 0.000 1.257 168 A CA -0.539 51.533 52.037 0.058 0.000 0.871 168 A CB 0.564 19.587 19.000 0.038 0.000 1.166 168 A HN 0.426 nan 8.150 nan 0.000 0.522 169 V N 4.436 124.361 119.914 0.019 0.000 2.656 169 V HA 0.426 4.536 4.120 -0.016 0.000 0.307 169 V C -2.542 173.547 176.094 -0.008 0.000 1.051 169 V CA -1.817 60.476 62.300 -0.011 0.000 0.893 169 V CB 1.997 33.803 31.823 -0.027 0.000 0.999 169 V HN 0.760 nan 8.190 nan 0.000 0.426 170 P HA 0.407 nan 4.420 nan 0.000 0.278 170 P C -0.517 176.777 177.300 -0.010 0.000 1.238 170 P CA 0.001 63.096 63.100 -0.009 0.000 0.794 170 P CB 0.838 32.530 31.700 -0.013 0.000 0.955 171 A N 2.436 125.255 122.820 -0.003 0.000 2.272 171 A HA 0.547 4.857 4.320 -0.016 0.000 0.275 171 A C 0.792 178.372 177.584 -0.006 0.000 1.096 171 A CA -0.111 51.924 52.037 -0.003 0.000 0.822 171 A CB -0.064 18.940 19.000 0.005 0.000 1.088 171 A HN 0.500 nan 8.150 nan 0.000 0.495 172 A N 1.355 124.171 122.820 -0.008 0.000 2.734 172 A HA 0.227 4.537 4.320 -0.016 0.000 0.279 172 A C 0.598 178.171 177.584 -0.018 0.000 1.386 172 A CA -0.376 51.656 52.037 -0.007 0.000 0.987 172 A CB -1.240 17.757 19.000 -0.005 0.000 1.041 172 A HN 0.859 nan 8.150 nan 0.000 0.569 173 N N -0.475 118.210 118.700 -0.025 0.000 2.255 173 N HA 0.195 4.926 4.740 -0.016 0.000 0.253 173 N C 0.235 175.713 175.510 -0.053 0.000 1.313 173 N CA 0.451 53.477 53.050 -0.039 0.000 0.912 173 N CB 0.246 38.706 38.487 -0.045 0.000 1.145 173 N HN 0.227 nan 8.380 nan 0.000 0.511 174 T N -0.137 114.374 114.554 -0.071 0.000 2.888 174 T HA 0.555 4.895 4.350 -0.016 0.000 0.284 174 T C -1.028 173.582 174.700 -0.151 0.000 1.017 174 T CA -0.674 61.368 62.100 -0.096 0.000 1.022 174 T CB 0.708 69.525 68.868 -0.085 0.000 1.013 174 T HN 0.144 nan 8.240 nan 0.000 0.465 175 V N 4.029 123.809 119.914 -0.223 0.000 2.876 175 V HA 0.646 4.756 4.120 -0.016 0.000 0.312 175 V C -0.803 174.997 176.094 -0.489 0.000 1.085 175 V CA -1.107 60.973 62.300 -0.366 0.000 0.945 175 V CB 2.256 33.781 31.823 -0.497 0.000 1.017 175 V HN 0.843 nan 8.190 nan 0.000 0.428 176 K N 2.834 122.892 120.400 -0.570 0.000 2.471 176 K HA 0.667 4.977 4.320 -0.016 0.000 0.252 176 K C -1.735 174.439 176.600 -0.710 0.000 0.938 176 K CA -0.319 55.669 56.287 -0.498 0.000 0.796 176 K CB 2.412 34.771 32.500 -0.235 0.000 1.161 176 K HN 0.506 nan 8.250 nan 0.000 0.425 177 F N 1.551 121.278 119.950 -0.371 0.000 2.492 177 F HA 0.528 5.049 4.527 -0.010 0.000 0.327 177 F C 0.604 176.403 175.800 -0.002 0.000 1.079 177 F CA -0.937 56.821 58.000 -0.403 0.000 0.967 177 F CB 1.746 40.448 39.000 -0.496 0.000 1.169 177 F HN 0.168 nan 8.300 nan 0.000 0.472 178 R N 0.945 121.681 120.500 0.395 0.000 2.807 178 R HA 0.699 5.029 4.340 -0.016 0.000 0.276 178 R C -1.691 174.930 176.300 0.535 0.000 0.979 178 R CA -0.798 55.594 56.100 0.488 0.000 0.928 178 R CB 2.028 32.511 30.300 0.304 0.000 1.191 178 R HN 0.675 nan 8.270 nan 0.000 0.471 179 c N 2.199 121.073 118.600 0.457 0.000 3.319 179 c HA 0.220 4.780 4.570 -0.016 0.000 0.200 179 c C -2.580 171.579 174.090 0.115 0.000 1.332 179 c CA -1.376 55.054 56.329 0.169 0.000 1.170 179 c CB 0.441 43.058 42.510 0.179 0.000 1.855 179 c HN 0.543 nan 8.230 nan 0.000 0.593 180 P HA 0.361 nan 4.420 nan 0.000 0.265 180 P C -0.116 176.853 177.300 -0.551 0.000 1.193 180 P CA 1.107 63.958 63.100 -0.416 0.000 0.765 180 P CB 0.788 32.478 31.700 -0.016 0.000 0.823 181 A N 2.433 124.471 122.820 -1.303 0.000 2.564 181 A HA 0.922 5.233 4.320 -0.016 0.000 0.288 181 A C -0.451 176.561 177.584 -0.952 0.000 1.164 181 A CA -0.261 51.155 52.037 -1.034 0.000 0.712 181 A CB 1.706 19.989 19.000 -1.195 0.000 1.303 181 A HN 0.594 nan 8.150 nan 0.000 0.418 182 G N -2.062 106.090 108.800 -1.081 0.000 2.708 182 G HA2 0.897 4.847 3.960 -0.016 0.000 0.289 182 G HA3 0.897 4.847 3.960 -0.016 0.000 0.289 182 G C -0.338 174.126 174.900 -0.727 0.000 1.416 182 G CA -0.121 44.437 45.100 -0.903 0.000 0.829 182 G HN 2.207 nan 8.290 nan 0.000 0.480 183 G N -0.902 107.824 108.800 -0.123 0.000 2.321 183 G HA2 0.447 4.397 3.960 -0.016 0.000 0.298 183 G HA3 0.447 4.397 3.960 -0.016 0.000 0.298 183 G C -2.216 172.774 174.900 0.150 0.000 1.385 183 G CA -0.667 44.505 45.100 0.120 0.000 0.856 183 G HN 1.033 nan 8.290 nan 0.000 0.584 184 N N 0.628 119.426 118.700 0.164 0.000 2.549 184 N HA 0.657 5.388 4.740 -0.016 0.000 0.290 184 N C -2.773 172.835 175.510 0.162 0.000 1.122 184 N CA -1.111 52.025 53.050 0.142 0.000 0.885 184 N CB 2.950 41.520 38.487 0.139 0.000 1.455 184 N HN 0.305 nan 8.380 nan 0.000 0.521 185 P HA 0.031 nan 4.420 nan 0.000 0.271 185 P C 0.044 177.372 177.300 0.047 0.000 1.244 185 P CA -0.275 62.849 63.100 0.041 0.000 0.793 185 P CB 0.475 32.171 31.700 -0.006 0.000 0.984 186 M N 3.020 122.654 119.600 0.057 0.000 2.268 186 M HA 0.123 4.593 4.480 -0.016 0.000 0.349 186 M C -2.151 174.203 176.300 0.090 0.000 1.485 186 M CA -1.466 53.886 55.300 0.087 0.000 1.094 186 M CB -0.084 32.578 32.600 0.104 0.000 1.843 186 M HN 0.169 nan 8.290 nan 0.000 0.460 187 P HA 0.167 nan 4.420 nan 0.000 0.272 187 P C -0.611 176.793 177.300 0.173 0.000 1.240 187 P CA -0.118 63.041 63.100 0.097 0.000 0.791 187 P CB 0.187 31.899 31.700 0.019 0.000 0.978 188 T N -2.234 112.381 114.554 0.103 0.000 2.923 188 T HA 0.759 5.099 4.350 -0.016 0.000 0.281 188 T C 0.121 174.914 174.700 0.156 0.000 0.995 188 T CA -0.830 61.332 62.100 0.104 0.000 0.985 188 T CB 0.980 69.872 68.868 0.040 0.000 1.114 188 T HN 0.604 nan 8.240 nan 0.000 0.548 189 M N 0.238 119.924 119.600 0.144 0.000 2.531 189 M HA 0.778 5.249 4.480 -0.016 0.000 0.286 189 M C -1.190 175.157 176.300 0.079 0.000 1.232 189 M CA -1.056 54.319 55.300 0.125 0.000 0.877 189 M CB 2.666 35.421 32.600 0.258 0.000 1.726 189 M HN 0.975 nan 8.290 nan 0.000 0.463 190 R N 0.748 121.224 120.500 -0.041 0.000 2.799 190 R HA 0.756 5.086 4.340 -0.016 0.000 0.270 190 R C -2.357 173.827 176.300 -0.193 0.000 1.010 190 R CA -0.769 55.363 56.100 0.054 0.000 0.916 190 R CB 1.331 31.689 30.300 0.096 0.000 1.228 190 R HN 0.816 nan 8.270 nan 0.000 0.469 191 W N 1.398 122.833 121.300 0.225 0.000 2.666 191 W HA 0.583 5.251 4.660 0.013 0.000 0.334 191 W C -0.583 176.062 176.519 0.210 0.000 1.051 191 W CA -0.682 56.801 57.345 0.231 0.000 1.224 191 W CB 1.666 31.312 29.460 0.310 0.000 1.405 191 W HN 0.243 nan 8.180 nan 0.000 0.513 192 L N 2.419 123.817 121.223 0.291 0.000 2.330 192 L HA 0.594 4.924 4.340 -0.016 0.000 0.271 192 L C -0.230 176.587 176.870 -0.089 0.000 1.013 192 L CA -1.394 53.527 54.840 0.135 0.000 0.816 192 L CB 1.822 43.889 42.059 0.014 0.000 1.287 192 L HN 0.301 nan 8.230 nan 0.000 0.435 193 K N 2.352 122.591 120.400 -0.268 0.000 2.425 193 K HA 0.276 4.586 4.320 -0.016 0.000 0.259 193 K C -0.474 175.853 176.600 -0.455 0.000 0.978 193 K CA -0.402 55.446 56.287 -0.733 0.000 0.883 193 K CB 0.514 32.400 32.500 -1.025 0.000 1.110 193 K HN 0.626 nan 8.250 nan 0.000 0.436 194 N N 3.277 121.712 118.700 -0.442 0.000 2.735 194 N HA -0.186 4.544 4.740 -0.016 0.000 0.248 194 N C 0.374 175.785 175.510 -0.165 0.000 1.083 194 N CA 1.474 54.369 53.050 -0.258 0.000 0.703 194 N CB -1.361 36.991 38.487 -0.225 0.000 1.005 194 N HN 1.097 nan 8.380 nan 0.000 0.550 195 G N -0.931 107.782 108.800 -0.145 0.000 2.148 195 G HA2 -0.352 3.598 3.960 -0.016 0.000 0.254 195 G HA3 -0.352 3.598 3.960 -0.016 0.000 0.254 195 G C -0.029 174.849 174.900 -0.038 0.000 0.981 195 G CA 1.125 46.177 45.100 -0.080 0.000 0.670 195 G HN 0.896 nan 8.290 nan 0.000 0.528 196 K N -0.526 119.860 120.400 -0.024 0.000 2.522 196 K HA 0.638 4.948 4.320 -0.016 0.000 0.275 196 K C -0.282 176.404 176.600 0.143 0.000 1.006 196 K CA -0.891 55.423 56.287 0.044 0.000 0.890 196 K CB 1.465 33.982 32.500 0.027 0.000 1.475 196 K HN 0.155 nan 8.250 nan 0.000 0.441 197 E N 1.113 121.430 120.200 0.196 0.000 2.652 197 E HA -0.121 4.219 4.350 -0.016 0.000 0.255 197 E C -1.276 175.626 176.600 0.503 0.000 0.952 197 E CA -0.127 56.445 56.400 0.287 0.000 0.947 197 E CB 0.236 30.055 29.700 0.197 0.000 0.912 197 E HN 0.416 nan 8.360 nan 0.000 0.489 198 F N 6.330 126.449 119.950 0.282 0.000 2.309 198 F HA 0.325 4.839 4.527 -0.022 0.000 0.366 198 F C -0.438 175.550 175.800 0.313 0.000 1.104 198 F CA -0.823 57.403 58.000 0.377 0.000 1.179 198 F CB 0.117 39.291 39.000 0.290 0.000 1.437 198 F HN 0.287 nan 8.300 nan 0.000 0.528 199 K N 3.501 123.842 120.400 -0.099 0.000 2.106 199 K HA 0.187 4.497 4.320 -0.016 0.000 0.246 199 K C 1.113 177.519 176.600 -0.324 0.000 0.987 199 K CA -0.830 55.312 56.287 -0.242 0.000 0.904 199 K CB 1.249 33.587 32.500 -0.269 0.000 1.071 199 K HN 0.479 nan 8.250 nan 0.000 0.453 200 Q N 1.171 120.749 119.800 -0.370 0.000 2.173 200 Q HA -0.213 4.117 4.340 -0.016 0.000 0.208 200 Q C 1.308 177.186 176.000 -0.204 0.000 0.989 200 Q CA 1.693 57.248 55.803 -0.413 0.000 0.872 200 Q CB 0.053 28.561 28.738 -0.383 0.000 0.909 200 Q HN 0.518 nan 8.270 nan 0.000 0.420 201 E N -0.119 119.970 120.200 -0.184 0.000 2.268 201 E HA -0.147 4.194 4.350 -0.016 0.000 0.195 201 E C 1.373 177.984 176.600 0.019 0.000 0.995 201 E CA 0.610 56.954 56.400 -0.093 0.000 0.836 201 E CB -0.330 29.305 29.700 -0.108 0.000 0.763 201 E HN 0.680 nan 8.360 nan 0.000 0.491 202 H N -0.023 119.106 119.070 0.099 0.000 2.562 202 H HA 0.147 4.691 4.556 -0.019 0.000 0.272 202 H C 0.235 175.706 175.328 0.238 0.000 1.019 202 H CA 0.153 56.325 56.048 0.207 0.000 1.160 202 H CB 0.260 30.262 29.762 0.400 0.000 1.334 202 H HN -0.158 nan 8.280 nan 0.000 0.611 203 R N 0.281 120.940 120.500 0.264 0.000 2.604 203 R HA 0.289 4.619 4.340 -0.016 0.000 0.270 203 R C -1.140 175.239 176.300 0.132 0.000 1.052 203 R CA -0.788 55.448 56.100 0.227 0.000 0.902 203 R CB 2.145 32.613 30.300 0.280 0.000 1.233 203 R HN 0.036 nan 8.270 nan 0.000 0.455 204 I N 2.092 122.725 120.570 0.106 0.000 2.598 204 I HA 0.025 4.185 4.170 -0.016 0.000 0.284 204 I C 1.269 177.418 176.117 0.053 0.000 1.140 204 I CA 1.443 62.782 61.300 0.066 0.000 1.420 204 I CB 0.766 38.799 38.000 0.055 0.000 1.387 204 I HN 1.077 nan 8.210 nan 0.000 0.553 205 G N 3.857 112.671 108.800 0.024 0.000 2.195 205 G HA2 -0.150 3.800 3.960 -0.016 0.000 0.246 205 G HA3 -0.150 3.800 3.960 -0.016 0.000 0.246 205 G C 0.741 175.634 174.900 -0.013 0.000 0.984 205 G CA 0.056 45.160 45.100 0.006 0.000 0.633 205 G HN 1.436 nan 8.290 nan 0.000 0.525 206 G N -0.626 108.171 108.800 -0.006 0.000 2.575 206 G HA2 0.307 4.258 3.960 -0.016 0.000 0.267 206 G HA3 0.307 4.258 3.960 -0.016 0.000 0.267 206 G C 0.002 174.911 174.900 0.015 0.000 1.264 206 G CA 1.124 46.174 45.100 -0.083 0.000 0.935 206 G HN 2.380 nan 8.290 nan 0.000 0.568 207 Y N -2.878 117.354 120.300 -0.113 0.000 2.677 207 Y HA 0.797 5.336 4.550 -0.017 0.000 0.334 207 Y C -0.580 175.260 175.900 -0.100 0.000 1.196 207 Y CA -1.335 56.706 58.100 -0.099 0.000 1.059 207 Y CB 0.870 39.267 38.460 -0.104 0.000 1.315 207 Y HN 0.619 nan 8.280 nan 0.000 0.455 208 K N 1.872 122.359 120.400 0.144 0.000 2.164 208 K HA 0.721 5.032 4.320 -0.016 0.000 0.258 208 K C -1.493 175.206 176.600 0.164 0.000 0.951 208 K CA -1.172 55.161 56.287 0.076 0.000 0.844 208 K CB 2.717 35.236 32.500 0.031 0.000 1.099 208 K HN 0.537 nan 8.250 nan 0.000 0.435 209 V N 3.177 123.176 119.914 0.141 0.000 2.448 209 V HA 0.367 4.477 4.120 -0.016 0.000 0.295 209 V C -0.269 175.890 176.094 0.109 0.000 1.025 209 V CA -0.929 61.478 62.300 0.179 0.000 0.859 209 V CB 1.474 33.462 31.823 0.275 0.000 0.988 209 V HN 0.669 nan 8.190 nan 0.000 0.431 210 R N 3.376 123.945 120.500 0.115 0.000 2.278 210 R HA 0.318 4.648 4.340 -0.016 0.000 0.322 210 R C 0.356 176.648 176.300 -0.013 0.000 1.058 210 R CA -0.341 55.793 56.100 0.057 0.000 0.991 210 R CB 0.577 30.953 30.300 0.127 0.000 1.140 210 R HN 0.759 nan 8.270 nan 0.000 0.518 211 N N 1.783 120.423 118.700 -0.101 0.000 2.166 211 N HA -0.245 4.485 4.740 -0.016 0.000 0.186 211 N C 1.636 176.824 175.510 -0.537 0.000 1.019 211 N CA 1.016 53.891 53.050 -0.292 0.000 0.856 211 N CB 0.112 38.451 38.487 -0.247 0.000 0.993 211 N HN 0.566 nan 8.380 nan 0.000 0.426 212 Q N 0.577 120.121 119.800 -0.427 0.000 2.226 212 Q HA -0.173 4.157 4.340 -0.016 0.000 0.204 212 Q C 0.407 176.000 176.000 -0.678 0.000 0.975 212 Q CA 1.708 57.185 55.803 -0.544 0.000 0.866 212 Q CB -0.495 27.929 28.738 -0.523 0.000 0.915 212 Q HN 0.664 nan 8.270 nan 0.000 0.440 213 H N -2.850 116.148 119.070 -0.120 0.000 2.893 213 H HA 0.192 4.739 4.556 -0.016 0.000 0.270 213 H C -0.841 174.644 175.328 0.261 0.000 1.095 213 H CA -0.309 55.776 56.048 0.062 0.000 1.186 213 H CB 0.193 30.012 29.762 0.095 0.000 1.562 213 H HN 0.203 nan 8.280 nan 0.000 0.536 214 W N 1.894 123.328 121.300 0.224 0.000 4.706 214 W HA -0.249 4.397 4.660 -0.023 0.000 0.366 214 W C -0.115 176.651 176.519 0.411 0.000 1.382 214 W CA 0.521 58.038 57.345 0.287 0.000 0.832 214 W CB -2.153 27.459 29.460 0.254 0.000 2.504 214 W HN 0.267 nan 8.180 nan 0.000 1.403 215 S N -0.622 115.371 115.700 0.488 0.000 2.667 215 S HA 0.881 5.342 4.470 -0.016 0.000 0.292 215 S C -0.935 173.819 174.600 0.256 0.000 1.126 215 S CA -1.309 57.153 58.200 0.436 0.000 0.881 215 S CB 2.761 66.124 63.200 0.272 0.000 1.132 215 S HN 0.406 nan 8.310 nan 0.000 0.492 216 L N 1.675 122.839 121.223 -0.097 0.000 2.356 216 L HA 0.680 5.010 4.340 -0.016 0.000 0.277 216 L C -1.830 174.849 176.870 -0.318 0.000 0.996 216 L CA -1.030 53.525 54.840 -0.475 0.000 0.822 216 L CB 1.116 42.247 42.059 -1.546 0.000 1.256 216 L HN 0.797 nan 8.230 nan 0.000 0.413 217 I N 6.272 126.742 120.570 -0.167 0.000 2.447 217 I HA 0.379 4.539 4.170 -0.016 0.000 0.287 217 I C -0.469 175.605 176.117 -0.071 0.000 1.023 217 I CA -0.572 60.640 61.300 -0.146 0.000 1.083 217 I CB 2.003 39.954 38.000 -0.081 0.000 1.245 217 I HN 0.621 nan 8.210 nan 0.000 0.434 218 M N 4.647 124.173 119.600 -0.123 0.000 2.142 218 M HA 0.608 5.078 4.480 -0.016 0.000 0.299 218 M C -1.003 175.264 176.300 -0.054 0.000 0.960 218 M CA -0.678 54.602 55.300 -0.032 0.000 0.920 218 M CB 1.792 34.406 32.600 0.024 0.000 1.541 218 M HN 0.394 nan 8.290 nan 0.000 0.429 219 E N 0.934 121.122 120.200 -0.020 0.000 2.280 219 E HA 0.448 4.789 4.350 -0.016 0.000 0.261 219 E C -0.095 176.497 176.600 -0.012 0.000 1.088 219 E CA -0.927 55.455 56.400 -0.030 0.000 0.915 219 E CB 0.943 30.629 29.700 -0.023 0.000 1.141 219 E HN 0.828 nan 8.360 nan 0.000 0.433 220 S N -0.178 115.511 115.700 -0.017 0.000 3.524 220 S HA -0.139 4.322 4.470 -0.016 0.000 0.377 220 S C -0.058 174.545 174.600 0.004 0.000 0.949 220 S CA -0.163 58.034 58.200 -0.005 0.000 1.264 220 S CB -1.297 61.906 63.200 0.005 0.000 0.918 220 S HN 0.372 nan 8.310 nan 0.000 0.517 221 V N 2.236 122.144 119.914 -0.009 0.000 2.493 221 V HA 0.186 4.296 4.120 -0.016 0.000 0.292 221 V C 0.884 176.988 176.094 0.018 0.000 1.016 221 V CA 0.604 62.904 62.300 0.000 0.000 1.097 221 V CB 0.530 32.336 31.823 -0.028 0.000 0.947 221 V HN 0.554 nan 8.190 nan 0.000 0.479 222 V N 3.862 123.798 119.914 0.038 0.000 3.103 222 V HA 0.571 4.682 4.120 -0.016 0.000 0.318 222 V C -1.874 174.249 176.094 0.050 0.000 1.114 222 V CA -2.013 60.310 62.300 0.039 0.000 1.020 222 V CB 1.291 33.141 31.823 0.045 0.000 1.085 222 V HN 0.508 nan 8.190 nan 0.000 0.446 223 P HA -0.211 nan 4.420 nan 0.000 0.217 223 P C 1.964 179.301 177.300 0.061 0.000 1.158 223 P CA 2.749 65.878 63.100 0.048 0.000 0.887 223 P CB -0.087 31.636 31.700 0.037 0.000 0.792 224 S N -1.488 114.250 115.700 0.064 0.000 2.488 224 S HA -0.196 4.264 4.470 -0.016 0.000 0.246 224 S C 1.482 176.144 174.600 0.103 0.000 0.992 224 S CA 1.466 59.709 58.200 0.073 0.000 0.963 224 S CB -1.140 62.105 63.200 0.076 0.000 0.754 224 S HN 0.144 nan 8.310 nan 0.000 0.519 225 D N 1.424 121.898 120.400 0.124 0.000 2.234 225 D HA 0.082 4.713 4.640 -0.016 0.000 0.205 225 D C 0.513 176.950 176.300 0.229 0.000 0.962 225 D CA 0.450 54.562 54.000 0.187 0.000 0.855 225 D CB -0.222 40.657 40.800 0.132 0.000 0.951 225 D HN 0.538 nan 8.370 nan 0.000 0.500 226 K N 0.490 120.981 120.400 0.151 0.000 2.600 226 K HA 0.198 4.508 4.320 -0.016 0.000 0.280 226 K C 0.763 177.457 176.600 0.156 0.000 0.971 226 K CA 0.888 57.266 56.287 0.152 0.000 1.053 226 K CB 0.285 32.837 32.500 0.087 0.000 0.856 226 K HN 0.197 nan 8.250 nan 0.000 0.495 227 G N 1.400 110.308 108.800 0.181 0.000 2.369 227 G HA2 -0.077 3.873 3.960 -0.016 0.000 0.295 227 G HA3 -0.077 3.873 3.960 -0.016 0.000 0.295 227 G C -1.724 173.202 174.900 0.044 0.000 1.298 227 G CA -1.061 44.055 45.100 0.027 0.000 0.940 227 G HN 0.485 nan 8.290 nan 0.000 0.536 228 N N -0.150 118.435 118.700 -0.192 0.000 2.438 228 N HA 0.606 5.336 4.740 -0.016 0.000 0.282 228 N C -1.376 173.842 175.510 -0.486 0.000 1.037 228 N CA -0.073 52.867 53.050 -0.184 0.000 0.942 228 N CB 1.052 39.451 38.487 -0.147 0.000 1.136 228 N HN 0.410 nan 8.380 nan 0.000 0.481 229 Y N 0.235 120.379 120.300 -0.261 0.000 2.328 229 Y HA 0.344 4.885 4.550 -0.016 0.000 0.337 229 Y C 0.407 176.252 175.900 -0.092 0.000 0.966 229 Y CA -0.532 57.446 58.100 -0.204 0.000 1.136 229 Y CB 1.603 39.822 38.460 -0.403 0.000 1.170 229 Y HN 0.241 nan 8.280 nan 0.000 0.470 230 T N 3.305 117.900 114.554 0.069 0.000 2.807 230 T HA 0.386 4.726 4.350 -0.016 0.000 0.279 230 T C -0.614 173.954 174.700 -0.220 0.000 0.993 230 T CA -0.674 61.373 62.100 -0.088 0.000 0.970 230 T CB 0.205 68.995 68.868 -0.131 0.000 0.950 230 T HN 0.787 nan 8.240 nan 0.000 0.441 231 c N 2.753 121.038 118.600 -0.525 0.000 2.319 231 c HA 0.868 5.428 4.570 -0.016 0.000 0.335 231 c C -0.132 173.725 174.090 -0.388 0.000 1.274 231 c CA -0.791 54.943 56.329 -0.991 0.000 1.806 231 c CB -0.718 40.934 42.510 -1.430 0.000 2.329 231 c HN 0.625 nan 8.230 nan 0.000 0.524 232 V N 5.162 124.870 119.914 -0.343 0.000 2.409 232 V HA 0.523 4.633 4.120 -0.016 0.000 0.291 232 V C -0.057 175.965 176.094 -0.121 0.000 1.020 232 V CA -0.301 61.908 62.300 -0.152 0.000 0.848 232 V CB 1.298 33.055 31.823 -0.110 0.000 0.990 232 V HN 0.852 nan 8.190 nan 0.000 0.430 233 V N 4.917 124.767 119.914 -0.108 0.000 2.384 233 V HA 0.542 4.653 4.120 -0.016 0.000 0.287 233 V C -0.249 175.764 176.094 -0.135 0.000 1.020 233 V CA -0.423 61.809 62.300 -0.113 0.000 0.850 233 V CB 1.756 33.426 31.823 -0.256 0.000 0.987 233 V HN 0.975 nan 8.190 nan 0.000 0.436 234 E N 3.742 123.901 120.200 -0.068 0.000 2.272 234 E HA 0.538 4.878 4.350 -0.016 0.000 0.269 234 E C -0.909 175.660 176.600 -0.050 0.000 0.877 234 E CA -0.685 55.677 56.400 -0.064 0.000 0.755 234 E CB 2.383 32.059 29.700 -0.040 0.000 1.192 234 E HN 0.851 nan 8.360 nan 0.000 0.422 235 N N 0.021 118.680 118.700 -0.069 0.000 3.283 235 N HA 0.117 4.848 4.740 -0.016 0.000 0.338 235 N C 0.149 175.568 175.510 -0.152 0.000 1.517 235 N CA -0.707 52.284 53.050 -0.098 0.000 0.733 235 N CB 0.144 38.578 38.487 -0.088 0.000 1.797 235 N HN 0.486 nan 8.380 nan 0.000 0.637 236 E N -1.680 118.343 120.200 -0.295 0.000 2.489 236 E HA 0.031 4.371 4.350 -0.016 0.000 0.193 236 E C 0.105 176.523 176.600 -0.304 0.000 1.057 236 E CA 0.486 56.695 56.400 -0.319 0.000 0.866 236 E CB -0.373 29.098 29.700 -0.382 0.000 0.916 236 E HN 0.499 nan 8.360 nan 0.000 0.500 237 Y N 1.061 121.351 120.300 -0.017 0.000 2.497 237 Y HA 0.402 4.941 4.550 -0.019 0.000 0.265 237 Y C 1.197 177.079 175.900 -0.030 0.000 1.111 237 Y CA 0.172 58.260 58.100 -0.019 0.000 1.288 237 Y CB 1.133 39.584 38.460 -0.015 0.000 1.082 237 Y HN 0.179 nan 8.280 nan 0.000 0.536 238 G N -0.839 107.997 108.800 0.061 0.000 2.317 238 G HA2 0.425 4.375 3.960 -0.016 0.000 0.293 238 G HA3 0.425 4.375 3.960 -0.016 0.000 0.293 238 G C -1.412 173.460 174.900 -0.046 0.000 1.287 238 G CA -0.413 44.691 45.100 0.008 0.000 0.850 238 G HN 0.199 nan 8.290 nan 0.000 0.515 239 S N -1.206 114.453 115.700 -0.068 0.000 2.588 239 S HA 0.839 5.299 4.470 -0.016 0.000 0.275 239 S C -0.539 173.974 174.600 -0.144 0.000 1.130 239 S CA -0.511 57.622 58.200 -0.111 0.000 0.855 239 S CB 1.872 65.025 63.200 -0.079 0.000 1.116 239 S HN 1.766 nan 8.310 nan 0.000 0.472 240 I N -0.555 119.880 120.570 -0.224 0.000 2.828 240 I HA 0.689 4.849 4.170 -0.016 0.000 0.302 240 I C -1.322 174.788 176.117 -0.011 0.000 1.101 240 I CA -0.976 60.199 61.300 -0.208 0.000 1.031 240 I CB 2.308 39.942 38.000 -0.611 0.000 1.231 240 I HN 0.915 nan 8.210 nan 0.000 0.427 241 N N 2.062 120.885 118.700 0.204 0.000 2.416 241 N HA 0.518 5.248 4.740 -0.016 0.000 0.276 241 N C -1.686 173.992 175.510 0.280 0.000 1.261 241 N CA -0.661 52.521 53.050 0.220 0.000 0.790 241 N CB 2.725 41.230 38.487 0.030 0.000 1.554 241 N HN 0.886 nan 8.380 nan 0.000 0.481 242 H N -0.879 118.142 119.070 -0.081 0.000 2.974 242 H HA 0.468 5.011 4.556 -0.021 0.000 0.366 242 H C -1.618 173.455 175.328 -0.425 0.000 1.155 242 H CA -0.065 55.797 56.048 -0.311 0.000 1.186 242 H CB 2.184 31.592 29.762 -0.589 0.000 1.799 242 H HN 0.561 nan 8.280 nan 0.000 0.541 243 T N 4.268 118.185 114.554 -1.062 0.000 2.807 243 T HA 0.360 4.701 4.350 -0.016 0.000 0.279 243 T C -1.216 172.910 174.700 -0.956 0.000 0.993 243 T CA -0.461 61.166 62.100 -0.790 0.000 0.970 243 T CB 0.361 68.909 68.868 -0.532 0.000 0.950 243 T HN 0.324 nan 8.240 nan 0.000 0.441 244 Y N 1.037 121.023 120.300 -0.522 0.000 2.487 244 Y HA 0.497 5.040 4.550 -0.011 0.000 0.337 244 Y C 0.415 176.031 175.900 -0.474 0.000 1.076 244 Y CA -1.016 56.794 58.100 -0.484 0.000 1.115 244 Y CB 1.205 39.344 38.460 -0.535 0.000 1.235 244 Y HN 0.671 nan 8.280 nan 0.000 0.468 245 H N 1.717 120.912 119.070 0.210 0.000 2.476 245 H HA 0.482 5.029 4.556 -0.014 0.000 0.328 245 H C -1.167 174.314 175.328 0.254 0.000 1.073 245 H CA -0.751 55.405 56.048 0.179 0.000 1.229 245 H CB 1.412 31.242 29.762 0.114 0.000 1.432 245 H HN 0.385 nan 8.280 nan 0.000 0.477 246 L N 2.223 123.661 121.223 0.359 0.000 2.331 246 L HA 0.476 4.806 4.340 -0.016 0.000 0.275 246 L C -0.858 176.149 176.870 0.229 0.000 1.022 246 L CA -0.296 54.725 54.840 0.302 0.000 0.812 246 L CB 1.646 43.860 42.059 0.259 0.000 1.257 246 L HN 0.819 nan 8.230 nan 0.000 0.435 247 D N 2.412 122.911 120.400 0.166 0.000 2.891 247 D HA 0.496 5.126 4.640 -0.016 0.000 0.224 247 D C -1.774 174.573 176.300 0.078 0.000 1.321 247 D CA -0.281 53.788 54.000 0.116 0.000 0.929 247 D CB 1.720 42.590 40.800 0.115 0.000 1.551 247 D HN 0.316 nan 8.370 nan 0.000 0.574 248 V N 3.969 123.920 119.914 0.062 0.000 2.370 248 V HA 0.467 4.577 4.120 -0.016 0.000 0.283 248 V C 0.521 176.633 176.094 0.031 0.000 1.023 248 V CA -0.679 61.645 62.300 0.041 0.000 0.857 248 V CB 1.290 33.138 31.823 0.041 0.000 0.985 248 V HN 0.464 nan 8.190 nan 0.000 0.443 249 V N 0.000 119.927 119.914 0.021 0.000 2.409 249 V HA 0.000 4.110 4.120 -0.016 0.000 0.244 249 V CA 0.000 62.309 62.300 0.016 0.000 1.235 249 V CB 0.000 31.829 31.823 0.010 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556