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 2rl0_1_D DATA FIRST_RESID 153 DATA SEQUENCE EKcFDHAAGT SYVVGETWEK PYQGWMMVDc TcLGEGSGRI TcTSRNRcND DATA SEQUENCE QDTRTSYRIG DTWSKKDNRG NLLQcIcTGN GRGEWKcER 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 153 E HA 0.000 nan 4.350 nan 0.000 0.291 153 E C 0.000 176.570 176.600 -0.050 0.000 1.382 153 E CA 0.000 56.402 56.400 0.004 0.000 0.976 153 E CB 0.000 29.710 29.700 0.017 0.000 0.812 154 K N 2.270 122.603 120.400 -0.112 0.000 2.267 154 K HA 0.621 4.942 4.320 0.001 0.000 0.246 154 K C -0.878 175.412 176.600 -0.516 0.000 0.954 154 K CA -0.782 55.287 56.287 -0.363 0.000 0.824 154 K CB 1.867 34.022 32.500 -0.576 0.000 1.167 154 K HN 0.453 nan 8.250 nan 0.000 0.431 155 c N 1.620 119.938 118.600 -0.471 0.000 2.364 155 c HA 0.604 5.175 4.570 0.001 0.000 0.356 155 c C -0.430 173.293 174.090 -0.611 0.000 1.201 155 c CA -0.778 55.376 56.329 -0.292 0.000 2.227 155 c CB -0.563 41.996 42.510 0.082 0.000 2.387 155 c HN 0.602 nan 8.230 nan 0.000 0.546 156 F N 0.616 120.615 119.950 0.083 0.000 2.561 156 F HA 0.461 4.988 4.527 0.001 0.000 0.321 156 F C 0.161 176.041 175.800 0.133 0.000 1.065 156 F CA -0.589 57.452 58.000 0.068 0.000 0.934 156 F CB 1.074 40.131 39.000 0.095 0.000 1.215 156 F HN 0.432 nan 8.300 nan 0.000 0.471 157 D N 0.587 121.181 120.400 0.323 0.000 2.421 157 D HA 0.180 4.821 4.640 0.001 0.000 0.254 157 D C 0.106 176.608 176.300 0.336 0.000 1.238 157 D CA -0.184 54.001 54.000 0.308 0.000 0.919 157 D CB 0.475 41.415 40.800 0.234 0.000 1.152 157 D HN 0.540 nan 8.370 nan 0.000 0.552 158 H N 2.128 121.281 119.070 0.138 0.000 2.470 158 H HA 0.162 4.718 4.556 0.001 0.000 0.289 158 H C 1.940 177.310 175.328 0.070 0.000 1.033 158 H CA 1.314 57.413 56.048 0.085 0.000 1.331 158 H CB 0.358 30.160 29.762 0.066 0.000 1.414 158 H HN 0.539 nan 8.280 nan 0.000 0.545 159 A N 0.454 123.396 122.820 0.203 0.000 1.917 159 A HA -0.149 4.172 4.320 0.001 0.000 0.219 159 A C 2.383 180.025 177.584 0.098 0.000 1.182 159 A CA 2.133 54.249 52.037 0.131 0.000 0.633 159 A CB -0.763 18.318 19.000 0.136 0.000 0.819 159 A HN 0.442 nan 8.150 nan 0.000 0.448 160 A N -2.772 120.117 122.820 0.114 0.000 2.252 160 A HA 0.449 4.770 4.320 0.001 0.000 0.213 160 A C 1.758 179.357 177.584 0.025 0.000 1.188 160 A CA 1.132 53.213 52.037 0.074 0.000 0.863 160 A CB -0.515 18.546 19.000 0.103 0.000 0.893 160 A HN 1.973 nan 8.150 nan 0.000 0.495 161 G N 0.163 108.972 108.800 0.015 0.000 2.176 161 G HA2 -0.199 3.762 3.960 0.001 0.000 0.252 161 G HA3 -0.199 3.762 3.960 0.001 0.000 0.252 161 G C 0.349 175.225 174.900 -0.040 0.000 1.024 161 G CA 0.954 46.030 45.100 -0.039 0.000 0.755 161 G HN 1.447 nan 8.290 nan 0.000 0.507 162 T N -2.267 112.263 114.554 -0.039 0.000 2.940 162 T HA 0.881 5.231 4.350 0.001 0.000 0.288 162 T C 0.019 174.543 174.700 -0.294 0.000 1.045 162 T CA 0.245 62.223 62.100 -0.204 0.000 1.018 162 T CB 2.393 71.097 68.868 -0.272 0.000 1.151 162 T HN 1.577 nan 8.240 nan 0.000 0.529 163 S N -0.404 114.897 115.700 -0.665 0.000 2.588 163 S HA 0.773 5.243 4.470 0.001 0.000 0.275 163 S C -1.948 171.934 174.600 -1.197 0.000 1.130 163 S CA -0.949 56.813 58.200 -0.730 0.000 0.855 163 S CB 1.032 63.975 63.200 -0.428 0.000 1.116 163 S HN 0.787 nan 8.310 nan 0.000 0.472 164 Y N -0.340 119.639 120.300 -0.534 0.000 2.581 164 Y HA 0.631 5.181 4.550 0.001 0.000 0.345 164 Y C 0.083 175.838 175.900 -0.242 0.000 1.036 164 Y CA -1.169 56.710 58.100 -0.369 0.000 1.042 164 Y CB 1.840 40.036 38.460 -0.440 0.000 1.289 164 Y HN 0.789 nan 8.280 nan 0.000 0.471 165 V N 0.232 120.156 119.914 0.018 0.000 2.863 165 V HA 0.738 4.858 4.120 0.001 0.000 0.307 165 V C 0.157 176.292 176.094 0.068 0.000 1.061 165 V CA -1.057 61.248 62.300 0.008 0.000 1.024 165 V CB 1.099 32.919 31.823 -0.004 0.000 1.049 165 V HN 0.751 nan 8.190 nan 0.000 0.471 166 V N 2.100 122.040 119.914 0.043 0.000 2.872 166 V HA 0.637 4.758 4.120 0.001 0.000 0.307 166 V C 1.416 177.547 176.094 0.062 0.000 1.072 166 V CA 0.682 63.017 62.300 0.058 0.000 1.148 166 V CB -0.041 31.803 31.823 0.035 0.000 0.954 166 V HN 2.603 nan 8.190 nan 0.000 0.490 167 G N 2.270 111.108 108.800 0.063 0.000 2.268 167 G HA2 -0.221 3.740 3.960 0.001 0.000 0.240 167 G HA3 -0.221 3.740 3.960 0.001 0.000 0.240 167 G C 0.121 175.064 174.900 0.070 0.000 1.010 167 G CA 0.381 45.511 45.100 0.049 0.000 0.618 167 G HN 0.998 nan 8.290 nan 0.000 0.516 168 E N 1.200 121.476 120.200 0.126 0.000 2.366 168 E HA 0.502 4.852 4.350 0.001 0.000 0.266 168 E C -0.203 176.508 176.600 0.185 0.000 1.051 168 E CA 0.451 56.957 56.400 0.176 0.000 0.884 168 E CB 0.805 30.667 29.700 0.271 0.000 1.006 168 E HN 0.246 nan 8.360 nan 0.000 0.417 169 T N 2.241 116.871 114.554 0.128 0.000 2.887 169 T HA 0.590 4.940 4.350 0.001 0.000 0.288 169 T C -0.932 173.822 174.700 0.090 0.000 1.021 169 T CA -0.865 61.230 62.100 -0.009 0.000 1.000 169 T CB 0.654 69.469 68.868 -0.089 0.000 1.034 169 T HN 0.581 nan 8.240 nan 0.000 0.467 170 W N 0.510 121.628 121.300 -0.304 0.000 3.042 170 W HA 0.762 5.422 4.660 0.001 0.000 0.342 170 W C -1.147 175.277 176.519 -0.158 0.000 1.240 170 W CA -1.114 56.078 57.345 -0.255 0.000 1.166 170 W CB 0.980 30.156 29.460 -0.472 0.000 1.469 170 W HN 0.677 nan 8.180 nan 0.000 0.579 171 E N 2.335 122.583 120.200 0.079 0.000 2.175 171 E HA 0.369 4.720 4.350 0.001 0.000 0.278 171 E C -1.217 175.428 176.600 0.075 0.000 0.969 171 E CA -0.798 55.599 56.400 -0.006 0.000 0.796 171 E CB 1.410 31.131 29.700 0.035 0.000 1.104 171 E HN 0.484 nan 8.360 nan 0.000 0.395 172 K N 5.327 125.715 120.400 -0.021 0.000 2.482 172 K HA 0.448 4.769 4.320 0.001 0.000 0.251 172 K C -2.784 173.829 176.600 0.022 0.000 0.936 172 K CA -2.315 54.002 56.287 0.051 0.000 0.791 172 K CB 1.860 34.374 32.500 0.023 0.000 1.213 172 K HN 0.277 nan 8.250 nan 0.000 0.428 173 P HA 0.067 nan 4.420 nan 0.000 0.272 173 P C -1.710 175.619 177.300 0.047 0.000 1.223 173 P CA -0.075 63.034 63.100 0.015 0.000 0.784 173 P CB 0.237 31.943 31.700 0.010 0.000 0.923 174 Y N 1.302 121.506 120.300 -0.160 0.000 2.421 174 Y HA 0.215 4.766 4.550 0.001 0.000 0.339 174 Y C 0.126 175.883 175.900 -0.238 0.000 0.996 174 Y CA -0.550 57.445 58.100 -0.175 0.000 1.046 174 Y CB 1.373 39.714 38.460 -0.198 0.000 1.226 174 Y HN 0.296 nan 8.280 nan 0.000 0.445 175 Q N 4.295 123.558 119.800 -0.895 0.000 2.408 175 Q HA -0.271 4.069 4.340 0.001 0.000 0.290 175 Q C 1.025 176.788 176.000 -0.394 0.000 1.221 175 Q CA 1.820 57.194 55.803 -0.714 0.000 0.895 175 Q CB -1.537 26.652 28.738 -0.914 0.000 1.241 175 Q HN 1.425 nan 8.270 nan 0.000 0.494 176 G N -0.364 108.292 108.800 -0.240 0.000 4.890 176 G HA2 -0.356 3.605 3.960 0.001 0.000 0.221 176 G HA3 -0.356 3.605 3.960 0.001 0.000 0.221 176 G C 0.383 175.273 174.900 -0.016 0.000 1.472 176 G CA 0.453 45.508 45.100 -0.075 0.000 0.962 176 G HN 0.561 nan 8.290 nan 0.000 0.671 177 W N 1.103 122.369 121.300 -0.056 0.000 2.907 177 W HA 0.637 5.298 4.660 0.001 0.000 0.271 177 W C 1.119 177.602 176.519 -0.061 0.000 1.253 177 W CA 0.071 57.375 57.345 -0.067 0.000 1.501 177 W CB -0.222 29.189 29.460 -0.082 0.000 1.047 177 W HN 0.267 nan 8.180 nan 0.000 0.610 178 M N 1.773 120.939 119.600 -0.724 0.000 2.228 178 M HA 0.279 4.760 4.480 0.001 0.000 0.326 178 M C -0.005 176.167 176.300 -0.214 0.000 1.122 178 M CA 0.388 55.327 55.300 -0.601 0.000 1.161 178 M CB 1.063 33.243 32.600 -0.700 0.000 1.437 178 M HN -0.329 nan 8.290 nan 0.000 0.465 179 M N 2.238 121.746 119.600 -0.152 0.000 2.395 179 M HA 0.565 5.046 4.480 0.001 0.000 0.307 179 M C -0.783 175.454 176.300 -0.106 0.000 1.091 179 M CA -0.797 54.447 55.300 -0.092 0.000 0.919 179 M CB 1.745 34.300 32.600 -0.074 0.000 1.662 179 M HN 0.574 nan 8.290 nan 0.000 0.440 180 V N -0.905 118.942 119.914 -0.111 0.000 3.126 180 V HA 0.752 4.872 4.120 0.001 0.000 0.314 180 V C -0.979 174.998 176.094 -0.194 0.000 1.138 180 V CA -0.842 61.361 62.300 -0.162 0.000 1.034 180 V CB 2.650 34.348 31.823 -0.208 0.000 1.075 180 V HN 0.736 nan 8.190 nan 0.000 0.442 181 D N 0.886 121.145 120.400 -0.235 0.000 2.408 181 D HA 0.548 5.189 4.640 0.001 0.000 0.243 181 D C -0.980 175.051 176.300 -0.448 0.000 1.075 181 D CA 0.058 53.872 54.000 -0.309 0.000 0.832 181 D CB 1.698 42.373 40.800 -0.209 0.000 1.162 181 D HN 0.798 nan 8.370 nan 0.000 0.515 182 c N 1.502 119.629 118.600 -0.787 0.000 2.376 182 c HA 0.665 5.235 4.570 0.001 0.000 0.335 182 c C 0.478 173.922 174.090 -1.076 0.000 1.229 182 c CA -0.433 55.278 56.329 -1.030 0.000 1.867 182 c CB 1.312 42.884 42.510 -1.563 0.000 2.319 182 c HN 0.487 nan 8.230 nan 0.000 0.515 183 T N 1.356 115.520 114.554 -0.650 0.000 2.812 183 T HA 0.235 4.585 4.350 0.001 0.000 0.282 183 T C -0.333 174.290 174.700 -0.129 0.000 0.990 183 T CA -0.239 61.662 62.100 -0.333 0.000 0.960 183 T CB 0.951 69.713 68.868 -0.177 0.000 0.948 183 T HN 0.866 nan 8.240 nan 0.000 0.438 184 c N 5.578 124.257 118.600 0.131 0.000 2.624 184 c HA 0.360 4.930 4.570 0.001 0.000 0.397 184 c C 1.557 175.699 174.090 0.087 0.000 1.331 184 c CA -0.267 56.187 56.329 0.210 0.000 1.716 184 c CB -2.080 40.607 42.510 0.295 0.000 2.452 184 c HN 0.980 nan 8.230 nan 0.000 0.586 185 L N 5.321 126.578 121.223 0.058 0.000 2.388 185 L HA 0.334 4.674 4.340 0.001 0.000 0.209 185 L C 2.125 179.017 176.870 0.036 0.000 1.061 185 L CA 0.960 55.819 54.840 0.031 0.000 0.834 185 L CB -0.701 41.365 42.059 0.011 0.000 1.029 185 L HN 1.043 nan 8.230 nan 0.000 0.473 186 G N 0.323 109.150 108.800 0.046 0.000 4.269 186 G HA2 -0.367 3.594 3.960 0.001 0.000 0.290 186 G HA3 -0.367 3.594 3.960 0.001 0.000 0.290 186 G C 0.339 175.262 174.900 0.039 0.000 1.570 186 G CA 0.119 45.245 45.100 0.042 0.000 1.072 186 G HN 0.363 nan 8.290 nan 0.000 0.681 187 E N 0.455 120.672 120.200 0.030 0.000 2.269 187 E HA -0.077 4.274 4.350 0.001 0.000 0.223 187 E C 1.466 178.083 176.600 0.030 0.000 1.244 187 E CA 1.430 57.845 56.400 0.025 0.000 0.713 187 E CB -1.674 28.039 29.700 0.020 0.000 1.178 187 E HN 2.550 nan 8.360 nan 0.000 0.370 188 G N -0.952 107.869 108.800 0.035 0.000 2.205 188 G HA2 -0.420 3.540 3.960 0.001 0.000 0.261 188 G HA3 -0.420 3.540 3.960 0.001 0.000 0.261 188 G C 0.774 175.703 174.900 0.049 0.000 0.980 188 G CA 0.833 45.956 45.100 0.038 0.000 0.632 188 G HN 0.888 nan 8.290 nan 0.000 0.533 189 S N -1.262 114.472 115.700 0.056 0.000 2.649 189 S HA 0.492 4.962 4.470 0.001 0.000 0.246 189 S C 1.703 176.362 174.600 0.098 0.000 1.057 189 S CA 1.135 59.375 58.200 0.066 0.000 1.051 189 S CB 0.935 64.164 63.200 0.048 0.000 1.018 189 S HN 2.262 nan 8.310 nan 0.000 0.569 190 G N 2.550 111.410 108.800 0.099 0.000 2.289 190 G HA2 -0.284 3.677 3.960 0.001 0.000 0.280 190 G HA3 -0.284 3.677 3.960 0.001 0.000 0.280 190 G C -0.160 174.805 174.900 0.107 0.000 1.089 190 G CA -0.036 45.132 45.100 0.113 0.000 0.939 190 G HN 0.676 nan 8.290 nan 0.000 0.499 191 R N 0.092 120.639 120.500 0.078 0.000 2.442 191 R HA 0.554 4.894 4.340 0.001 0.000 0.291 191 R C 0.849 177.194 176.300 0.074 0.000 1.069 191 R CA -0.038 56.100 56.100 0.064 0.000 1.022 191 R CB 0.218 30.541 30.300 0.038 0.000 0.976 191 R HN 0.835 nan 8.270 nan 0.000 0.443 192 I N 0.266 120.877 120.570 0.068 0.000 2.608 192 I HA 0.421 4.591 4.170 0.001 0.000 0.295 192 I C -0.975 175.115 176.117 -0.046 0.000 1.049 192 I CA -0.602 60.720 61.300 0.036 0.000 1.063 192 I CB 2.569 40.640 38.000 0.120 0.000 1.248 192 I HN 0.453 nan 8.210 nan 0.000 0.424 193 T N 5.865 120.353 114.554 -0.110 0.000 2.779 193 T HA 0.602 4.952 4.350 0.001 0.000 0.280 193 T C -0.909 173.660 174.700 -0.218 0.000 0.987 193 T CA -0.221 61.800 62.100 -0.131 0.000 0.966 193 T CB 0.224 69.032 68.868 -0.100 0.000 0.933 193 T HN 0.756 nan 8.240 nan 0.000 0.442 194 c N 3.438 121.914 118.600 -0.208 0.000 2.417 194 c HA 0.914 5.485 4.570 0.001 0.000 0.324 194 c C 0.283 174.240 174.090 -0.221 0.000 1.240 194 c CA -0.659 55.515 56.329 -0.259 0.000 1.632 194 c CB 1.125 43.484 42.510 -0.251 0.000 2.241 194 c HN 0.965 nan 8.230 nan 0.000 0.499 195 T N 0.058 114.478 114.554 -0.222 0.000 3.041 195 T HA 0.359 4.709 4.350 0.001 0.000 0.321 195 T C 0.474 175.074 174.700 -0.167 0.000 1.184 195 T CA -0.156 61.834 62.100 -0.183 0.000 1.050 195 T CB 1.176 69.960 68.868 -0.140 0.000 1.159 195 T HN 0.836 nan 8.240 nan 0.000 0.469 196 S N 3.878 119.487 115.700 -0.151 0.000 2.710 196 S HA 0.055 4.526 4.470 0.001 0.000 0.224 196 S C 1.786 176.361 174.600 -0.041 0.000 0.948 196 S CA -0.055 58.086 58.200 -0.099 0.000 0.949 196 S CB -0.489 62.655 63.200 -0.093 0.000 0.778 196 S HN 0.820 nan 8.310 nan 0.000 0.498 197 R N 1.833 122.303 120.500 -0.050 0.000 2.127 197 R HA -0.066 4.274 4.340 0.001 0.000 0.238 197 R C 0.414 176.720 176.300 0.011 0.000 1.134 197 R CA 1.877 57.965 56.100 -0.020 0.000 0.975 197 R CB -0.928 29.350 30.300 -0.036 0.000 0.865 197 R HN 0.540 nan 8.270 nan 0.000 0.447 198 N N -0.076 118.625 118.700 0.001 0.000 2.273 198 N HA 0.180 4.920 4.740 0.001 0.000 0.231 198 N C -0.725 174.811 175.510 0.043 0.000 1.134 198 N CA -0.326 52.738 53.050 0.024 0.000 0.856 198 N CB 0.719 39.208 38.487 0.003 0.000 1.068 198 N HN 0.110 nan 8.380 nan 0.000 0.510 199 R N -0.453 120.082 120.500 0.058 0.000 2.836 199 R HA 0.555 4.896 4.340 0.001 0.000 0.269 199 R C -1.271 175.125 176.300 0.160 0.000 1.010 199 R CA -0.752 55.393 56.100 0.074 0.000 0.930 199 R CB 1.640 31.948 30.300 0.013 0.000 1.218 199 R HN 0.019 nan 8.270 nan 0.000 0.473 200 c N 1.648 120.338 118.600 0.149 0.000 2.301 200 c HA 0.328 4.898 4.570 0.001 0.000 0.313 200 c C -0.403 173.676 174.090 -0.018 0.000 1.121 200 c CA -1.040 55.397 56.329 0.179 0.000 1.507 200 c CB -0.875 41.683 42.510 0.080 0.000 1.975 200 c HN 0.742 nan 8.230 nan 0.000 0.425 201 N N 2.009 120.782 118.700 0.122 0.000 2.521 201 N HA 0.151 4.891 4.740 0.001 0.000 0.236 201 N C -0.688 175.011 175.510 0.315 0.000 1.067 201 N CA -0.041 53.105 53.050 0.160 0.000 0.939 201 N CB 0.400 38.886 38.487 -0.001 0.000 1.201 201 N HN 0.591 nan 8.380 nan 0.000 0.511 202 D N 1.539 122.006 120.400 0.111 0.000 2.380 202 D HA 0.011 4.652 4.640 0.001 0.000 0.230 202 D C 0.704 177.103 176.300 0.166 0.000 1.154 202 D CA -0.171 53.849 54.000 0.033 0.000 0.859 202 D CB 1.094 41.718 40.800 -0.294 0.000 1.045 202 D HN 0.406 nan 8.370 nan 0.000 0.495 203 Q N 2.752 122.784 119.800 0.385 0.000 2.291 203 Q HA -0.127 4.213 4.340 0.001 0.000 0.205 203 Q C 0.702 176.689 176.000 -0.022 0.000 0.970 203 Q CA 1.109 57.058 55.803 0.244 0.000 0.876 203 Q CB 0.357 29.339 28.738 0.407 0.000 0.935 203 Q HN 0.461 nan 8.270 nan 0.000 0.455 204 D N -0.482 119.960 120.400 0.069 0.000 2.097 204 D HA -0.145 4.496 4.640 0.001 0.000 0.195 204 D C 1.822 178.084 176.300 -0.063 0.000 0.989 204 D CA 2.092 56.119 54.000 0.046 0.000 0.827 204 D CB -0.211 40.675 40.800 0.143 0.000 0.966 204 D HN 0.474 nan 8.370 nan 0.000 0.456 205 T N -2.653 111.837 114.554 -0.107 0.000 3.044 205 T HA 0.116 4.467 4.350 0.001 0.000 0.250 205 T C 0.810 175.223 174.700 -0.478 0.000 1.081 205 T CA -0.147 61.844 62.100 -0.182 0.000 1.040 205 T CB 0.269 69.117 68.868 -0.033 0.000 0.962 205 T HN 0.080 nan 8.240 nan 0.000 0.506 206 R N 0.824 120.791 120.500 -0.889 0.000 3.423 206 R HA -0.103 4.238 4.340 0.001 0.000 0.271 206 R C -0.956 174.623 176.300 -1.202 0.000 1.093 206 R CA 0.752 55.688 56.100 -1.939 0.000 0.730 206 R CB -2.739 26.719 30.300 -1.404 0.000 1.190 206 R HN 0.485 nan 8.270 nan 0.000 0.437 207 T N -0.837 113.291 114.554 -0.709 0.000 2.893 207 T HA 0.369 4.719 4.350 0.001 0.000 0.293 207 T C -0.612 173.816 174.700 -0.453 0.000 1.027 207 T CA -0.584 61.219 62.100 -0.495 0.000 0.988 207 T CB 2.193 70.616 68.868 -0.741 0.000 1.043 207 T HN 0.108 nan 8.240 nan 0.000 0.461 208 S N 2.084 117.531 115.700 -0.422 0.000 2.437 208 S HA 0.690 5.161 4.470 0.001 0.000 0.305 208 S C -1.381 172.849 174.600 -0.616 0.000 1.109 208 S CA -0.530 57.470 58.200 -0.334 0.000 1.099 208 S CB 0.079 63.211 63.200 -0.113 0.000 1.004 208 S HN 0.512 nan 8.310 nan 0.000 0.475 209 Y N 2.468 122.588 120.300 -0.299 0.000 2.587 209 Y HA 0.617 5.168 4.550 0.001 0.000 0.337 209 Y C 0.813 176.624 175.900 -0.149 0.000 1.065 209 Y CA -1.106 56.807 58.100 -0.312 0.000 1.126 209 Y CB 1.335 39.423 38.460 -0.620 0.000 1.279 209 Y HN 0.514 nan 8.280 nan 0.000 0.489 210 R N 0.567 121.126 120.500 0.098 0.000 2.782 210 R HA 0.564 4.905 4.340 0.001 0.000 0.258 210 R C -0.930 175.443 176.300 0.121 0.000 1.055 210 R CA -1.118 55.030 56.100 0.080 0.000 1.065 210 R CB 1.298 31.630 30.300 0.054 0.000 1.172 210 R HN 0.564 nan 8.270 nan 0.000 0.510 211 I N 1.483 122.116 120.570 0.105 0.000 2.683 211 I HA -0.088 4.082 4.170 0.001 0.000 0.286 211 I C 1.307 177.489 176.117 0.109 0.000 1.175 211 I CA 1.517 62.888 61.300 0.117 0.000 1.429 211 I CB 0.475 38.529 38.000 0.090 0.000 1.371 211 I HN 1.044 nan 8.210 nan 0.000 0.569 212 G N 4.284 113.158 108.800 0.124 0.000 2.349 212 G HA2 -0.217 3.743 3.960 0.001 0.000 0.213 212 G HA3 -0.217 3.743 3.960 0.001 0.000 0.213 212 G C 0.056 175.033 174.900 0.128 0.000 1.044 212 G CA -0.439 44.723 45.100 0.103 0.000 0.633 212 G HN 0.562 nan 8.290 nan 0.000 0.506 213 D N 2.010 122.510 120.400 0.166 0.000 2.449 213 D HA 0.483 5.123 4.640 0.001 0.000 0.236 213 D C 1.031 177.489 176.300 0.262 0.000 1.149 213 D CA 1.434 55.557 54.000 0.205 0.000 0.878 213 D CB 1.167 42.118 40.800 0.251 0.000 1.198 213 D HN 0.677 nan 8.370 nan 0.000 0.446 214 T N -1.189 113.499 114.554 0.223 0.000 2.908 214 T HA 0.787 5.138 4.350 0.001 0.000 0.290 214 T C -0.796 174.070 174.700 0.276 0.000 1.034 214 T CA -0.989 61.207 62.100 0.160 0.000 1.010 214 T CB 1.309 70.180 68.868 0.006 0.000 1.068 214 T HN 0.647 nan 8.240 nan 0.000 0.481 215 W N -0.124 120.998 121.300 -0.296 0.000 2.940 215 W HA 0.813 5.473 4.660 0.001 0.000 0.394 215 W C -1.570 174.854 176.519 -0.158 0.000 1.155 215 W CA -1.174 56.029 57.345 -0.235 0.000 1.165 215 W CB 0.765 29.991 29.460 -0.391 0.000 1.492 215 W HN 0.734 nan 8.180 nan 0.000 0.593 216 S N 0.996 116.699 115.700 0.005 0.000 2.556 216 S HA 0.708 5.178 4.470 0.001 0.000 0.271 216 S C -1.007 173.606 174.600 0.022 0.000 1.135 216 S CA -0.941 57.199 58.200 -0.101 0.000 0.858 216 S CB 2.155 65.321 63.200 -0.057 0.000 1.114 216 S HN 0.410 nan 8.310 nan 0.000 0.468 217 K N 0.634 121.027 120.400 -0.011 0.000 2.580 217 K HA 0.477 4.797 4.320 0.001 0.000 0.288 217 K C -1.609 175.001 176.600 0.017 0.000 1.041 217 K CA -0.912 55.399 56.287 0.041 0.000 0.855 217 K CB 0.433 32.998 32.500 0.107 0.000 1.543 217 K HN 0.331 nan 8.250 nan 0.000 0.388 218 K N 1.935 122.352 120.400 0.029 0.000 2.118 218 K HA 0.256 4.577 4.320 0.001 0.000 0.267 218 K C 0.047 176.664 176.600 0.028 0.000 0.991 218 K CA -0.363 55.936 56.287 0.020 0.000 0.916 218 K CB 0.616 33.127 32.500 0.018 0.000 1.041 218 K HN 0.675 nan 8.250 nan 0.000 0.455 219 D N -0.333 120.079 120.400 0.021 0.000 2.507 219 D HA 0.021 4.661 4.640 0.001 0.000 0.280 219 D C 0.816 177.131 176.300 0.025 0.000 1.219 219 D CA -0.281 53.735 54.000 0.028 0.000 1.085 219 D CB 0.147 40.959 40.800 0.020 0.000 1.134 219 D HN 0.329 nan 8.370 nan 0.000 0.583 220 N N -1.179 117.536 118.700 0.025 0.000 2.289 220 N HA -0.128 4.612 4.740 0.001 0.000 0.184 220 N C 0.443 175.963 175.510 0.016 0.000 1.016 220 N CA 1.031 54.095 53.050 0.023 0.000 0.872 220 N CB 0.100 38.600 38.487 0.022 0.000 0.973 220 N HN 0.332 nan 8.380 nan 0.000 0.433 221 R N -1.584 118.923 120.500 0.013 0.000 2.700 221 R HA 0.293 4.633 4.340 0.001 0.000 0.399 221 R C 0.500 176.804 176.300 0.007 0.000 1.115 221 R CA 0.362 56.467 56.100 0.009 0.000 1.058 221 R CB 0.438 30.742 30.300 0.007 0.000 1.389 221 R HN 0.195 nan 8.270 nan 0.000 0.582 222 G N 1.109 109.914 108.800 0.008 0.000 2.179 222 G HA2 -0.266 3.694 3.960 0.001 0.000 0.260 222 G HA3 -0.266 3.694 3.960 0.001 0.000 0.260 222 G C -0.071 174.831 174.900 0.003 0.000 0.977 222 G CA -0.273 44.831 45.100 0.006 0.000 0.641 222 G HN 0.322 nan 8.290 nan 0.000 0.533 223 N N 0.361 119.063 118.700 0.002 0.000 2.513 223 N HA 0.373 5.113 4.740 0.001 0.000 0.268 223 N C 0.114 175.621 175.510 -0.006 0.000 1.180 223 N CA -0.276 52.772 53.050 -0.003 0.000 0.948 223 N CB 1.416 39.901 38.487 -0.004 0.000 1.083 223 N HN 0.330 nan 8.380 nan 0.000 0.455 224 L N 3.558 124.773 121.223 -0.012 0.000 2.315 224 L HA 0.314 4.654 4.340 0.001 0.000 0.283 224 L C -0.726 176.122 176.870 -0.036 0.000 1.089 224 L CA 0.013 54.841 54.840 -0.020 0.000 0.833 224 L CB -0.150 41.897 42.059 -0.020 0.000 1.170 224 L HN 0.356 nan 8.230 nan 0.000 0.442 225 L N 5.321 126.515 121.223 -0.048 0.000 2.325 225 L HA 0.498 4.838 4.340 0.001 0.000 0.279 225 L C -0.056 176.728 176.870 -0.144 0.000 1.054 225 L CA -0.553 54.237 54.840 -0.082 0.000 0.804 225 L CB 1.212 43.230 42.059 -0.068 0.000 1.200 225 L HN 0.561 nan 8.230 nan 0.000 0.436 226 Q N 2.180 121.874 119.800 -0.176 0.000 2.381 226 Q HA 0.387 4.728 4.340 0.001 0.000 0.263 226 Q C -1.288 174.487 176.000 -0.375 0.000 1.030 226 Q CA -0.567 55.086 55.803 -0.250 0.000 0.772 226 Q CB 1.942 30.583 28.738 -0.163 0.000 1.232 226 Q HN 0.639 nan 8.270 nan 0.000 0.476 227 c N 2.628 120.797 118.600 -0.718 0.000 2.365 227 c HA 0.692 5.262 4.570 0.001 0.000 0.349 227 c C 0.197 173.634 174.090 -1.089 0.000 1.191 227 c CA -0.744 54.966 56.329 -1.032 0.000 2.114 227 c CB 0.539 41.963 42.510 -1.809 0.000 2.367 227 c HN 0.802 nan 8.230 nan 0.000 0.530 228 I N 1.190 121.357 120.570 -0.671 0.000 2.619 228 I HA 0.411 4.582 4.170 0.001 0.000 0.292 228 I C -0.816 175.371 176.117 0.117 0.000 1.100 228 I CA -0.225 60.930 61.300 -0.241 0.000 1.043 228 I CB 1.396 39.349 38.000 -0.079 0.000 1.239 228 I HN 0.826 nan 8.210 nan 0.000 0.420 229 c N 6.329 125.168 118.600 0.399 0.000 2.394 229 c HA 0.440 5.011 4.570 0.001 0.000 0.362 229 c C 1.535 175.792 174.090 0.279 0.000 1.268 229 c CA 0.304 56.904 56.329 0.452 0.000 1.828 229 c CB -0.345 42.387 42.510 0.370 0.000 2.442 229 c HN 0.935 nan 8.230 nan 0.000 0.549 230 T N 2.183 116.902 114.554 0.275 0.000 2.999 230 T HA 0.402 4.752 4.350 0.001 0.000 0.247 230 T C 1.447 176.232 174.700 0.142 0.000 1.012 230 T CA 1.161 63.361 62.100 0.166 0.000 1.048 230 T CB -0.048 68.895 68.868 0.125 0.000 1.020 230 T HN 1.790 nan 8.240 nan 0.000 0.478 231 G N 2.971 111.878 108.800 0.177 0.000 4.951 231 G HA2 -0.400 3.561 3.960 0.001 0.000 0.295 231 G HA3 -0.400 3.561 3.960 0.001 0.000 0.295 231 G C 0.524 175.472 174.900 0.080 0.000 1.540 231 G CA 0.368 45.547 45.100 0.130 0.000 1.044 231 G HN 0.796 nan 8.290 nan 0.000 0.731 232 N N 0.677 119.410 118.700 0.054 0.000 2.800 232 N HA -0.176 4.565 4.740 0.001 0.000 0.250 232 N C 1.603 177.122 175.510 0.014 0.000 1.078 232 N CA 2.447 55.514 53.050 0.028 0.000 0.804 232 N CB -1.542 36.958 38.487 0.021 0.000 1.135 232 N HN 2.622 nan 8.380 nan 0.000 0.565 233 G N -0.106 108.704 108.800 0.015 0.000 2.153 233 G HA2 -0.372 3.589 3.960 0.001 0.000 0.252 233 G HA3 -0.372 3.589 3.960 0.001 0.000 0.252 233 G C 0.713 175.609 174.900 -0.005 0.000 0.994 233 G CA 0.877 45.976 45.100 -0.000 0.000 0.698 233 G HN 0.605 nan 8.290 nan 0.000 0.521 234 R N -0.719 119.784 120.500 0.006 0.000 2.531 234 R HA 0.414 4.754 4.340 0.001 0.000 0.316 234 R C 1.552 177.858 176.300 0.010 0.000 0.955 234 R CA 0.250 56.347 56.100 -0.006 0.000 1.120 234 R CB 0.752 31.040 30.300 -0.019 0.000 1.361 234 R HN 1.255 nan 8.270 nan 0.000 0.534 235 G N 2.473 111.304 108.800 0.052 0.000 2.246 235 G HA2 -0.319 3.641 3.960 0.001 0.000 0.273 235 G HA3 -0.319 3.641 3.960 0.001 0.000 0.273 235 G C -0.288 174.727 174.900 0.191 0.000 1.055 235 G CA 0.525 45.700 45.100 0.125 0.000 0.851 235 G HN 0.420 nan 8.290 nan 0.000 0.500 236 E N -0.671 119.624 120.200 0.159 0.000 2.179 236 E HA 0.687 5.037 4.350 0.001 0.000 0.275 236 E C 0.391 177.163 176.600 0.287 0.000 0.945 236 E CA -1.248 55.195 56.400 0.071 0.000 0.792 236 E CB 1.093 30.788 29.700 -0.009 0.000 1.125 236 E HN 0.557 nan 8.360 nan 0.000 0.397 237 W N 2.554 123.928 121.300 0.124 0.000 3.165 237 W HA 0.627 5.287 4.660 0.001 0.000 0.351 237 W C -1.489 175.056 176.519 0.043 0.000 1.164 237 W CA -0.903 56.522 57.345 0.133 0.000 1.074 237 W CB 0.785 30.432 29.460 0.312 0.000 1.499 237 W HN 0.177 nan 8.180 nan 0.000 0.600 238 K N 0.837 121.407 120.400 0.284 0.000 2.469 238 K HA 0.697 5.017 4.320 0.001 0.000 0.254 238 K C -1.423 175.198 176.600 0.034 0.000 0.939 238 K CA -0.576 55.757 56.287 0.078 0.000 0.812 238 K CB 2.197 34.704 32.500 0.012 0.000 1.301 238 K HN 0.614 nan 8.250 nan 0.000 0.433 239 c N 0.491 119.085 118.600 -0.012 0.000 2.973 239 c HA 0.547 5.117 4.570 0.001 0.000 0.329 239 c C -0.716 173.328 174.090 -0.076 0.000 1.327 239 c CA -0.816 55.460 56.329 -0.088 0.000 1.632 239 c CB 1.727 44.209 42.510 -0.047 0.000 2.098 239 c HN 0.754 nan 8.230 nan 0.000 0.469 240 E N -0.046 120.099 120.200 -0.092 0.000 2.293 240 E HA 0.614 4.964 4.350 0.001 0.000 0.270 240 E C -0.285 176.281 176.600 -0.057 0.000 0.879 240 E CA -0.450 55.911 56.400 -0.065 0.000 0.756 240 E CB 1.771 31.432 29.700 -0.065 0.000 1.208 240 E HN 0.730 nan 8.360 nan 0.000 0.428 241 R N 0.000 120.477 120.500 -0.039 0.000 2.786 241 R HA 0.000 4.340 4.340 0.001 0.000 0.208 241 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 241 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535