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 2rky_1_A DATA FIRST_RESID 152 DATA SEQUENCE AEKcFDHAAG TSYVVGETWE KPYQGWMMVD cTcLGEGSGR ITcTSRNRcN DATA SEQUENCE DQDTRTSYRI GDTWSKKDNR GNLLQcIcTG NGRGEWKcER 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 152 A HA 0.000 nan 4.320 nan 0.000 0.244 152 A C 0.000 177.578 177.584 -0.010 0.000 1.274 152 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 152 A CB 0.000 19.001 19.000 0.002 0.000 0.831 153 E N 1.121 121.321 120.200 -0.000 0.000 2.422 153 E HA 0.316 4.665 4.350 -0.001 0.000 0.260 153 E C -0.718 175.856 176.600 -0.044 0.000 1.108 153 E CA 0.121 56.523 56.400 0.003 0.000 0.943 153 E CB 0.397 30.112 29.700 0.026 0.000 0.961 153 E HN 0.378 nan 8.360 nan 0.000 0.443 154 K N 1.306 121.653 120.400 -0.088 0.000 2.340 154 K HA 0.447 4.767 4.320 -0.001 0.000 0.244 154 K C -1.049 175.358 176.600 -0.321 0.000 0.973 154 K CA -0.825 55.285 56.287 -0.296 0.000 0.828 154 K CB 1.865 34.017 32.500 -0.580 0.000 1.226 154 K HN 0.499 nan 8.250 nan 0.000 0.437 155 c N 1.147 119.508 118.600 -0.398 0.000 2.454 155 c HA 0.647 5.217 4.570 -0.001 0.000 0.336 155 c C -0.754 172.976 174.090 -0.599 0.000 1.189 155 c CA -0.829 55.355 56.329 -0.241 0.000 1.877 155 c CB -0.094 42.464 42.510 0.080 0.000 2.348 155 c HN 0.625 nan 8.230 nan 0.000 0.508 156 F N 0.973 120.900 119.950 -0.038 0.000 2.532 156 F HA 0.407 4.934 4.527 -0.001 0.000 0.321 156 F C 0.110 175.817 175.800 -0.155 0.000 1.089 156 F CA -0.444 57.417 58.000 -0.232 0.000 0.926 156 F CB 1.117 39.820 39.000 -0.494 0.000 1.168 156 F HN 0.446 nan 8.300 nan 0.000 0.459 157 D N 1.727 122.119 120.400 -0.013 0.000 2.472 157 D HA 0.155 4.794 4.640 -0.001 0.000 0.234 157 D C 0.763 177.066 176.300 0.004 0.000 1.088 157 D CA -0.127 53.922 54.000 0.082 0.000 0.882 157 D CB 0.256 41.160 40.800 0.175 0.000 1.037 157 D HN 0.562 nan 8.370 nan 0.000 0.520 158 H N 2.178 121.334 119.070 0.143 0.000 2.457 158 H HA -0.031 4.525 4.556 -0.001 0.000 0.294 158 H C 1.513 176.879 175.328 0.063 0.000 1.064 158 H CA 1.168 57.266 56.048 0.084 0.000 1.330 158 H CB 0.407 30.202 29.762 0.055 0.000 1.395 158 H HN 0.508 nan 8.280 nan 0.000 0.541 159 A N 0.662 123.586 122.820 0.174 0.000 2.067 159 A HA 0.158 4.477 4.320 -0.001 0.000 0.217 159 A C 2.377 180.013 177.584 0.087 0.000 1.156 159 A CA 1.114 53.221 52.037 0.117 0.000 0.683 159 A CB -0.111 18.957 19.000 0.114 0.000 0.808 159 A HN 0.380 nan 8.150 nan 0.000 0.455 160 A N -2.031 120.839 122.820 0.082 0.000 2.343 160 A HA 0.457 4.776 4.320 -0.001 0.000 0.223 160 A C 1.621 179.214 177.584 0.014 0.000 1.214 160 A CA 1.010 53.080 52.037 0.055 0.000 0.900 160 A CB -0.545 18.502 19.000 0.079 0.000 0.942 160 A HN 1.756 nan 8.150 nan 0.000 0.507 161 G N 0.679 109.485 108.800 0.010 0.000 2.249 161 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.273 161 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.273 161 G C 0.333 175.184 174.900 -0.082 0.000 1.036 161 G CA 0.932 46.022 45.100 -0.018 0.000 0.824 161 G HN 1.419 nan 8.290 nan 0.000 0.504 162 T N -2.512 111.957 114.554 -0.141 0.000 2.940 162 T HA 0.875 5.224 4.350 -0.001 0.000 0.288 162 T C 0.022 174.416 174.700 -0.510 0.000 1.045 162 T CA 0.199 62.093 62.100 -0.343 0.000 1.018 162 T CB 2.433 71.037 68.868 -0.440 0.000 1.151 162 T HN 1.609 nan 8.240 nan 0.000 0.529 163 S N -0.210 114.981 115.700 -0.849 0.000 2.618 163 S HA 0.784 5.253 4.470 -0.001 0.000 0.277 163 S C -1.973 171.811 174.600 -1.361 0.000 1.138 163 S CA -0.954 56.665 58.200 -0.969 0.000 0.844 163 S CB 1.093 63.869 63.200 -0.707 0.000 1.127 163 S HN 0.798 nan 8.310 nan 0.000 0.474 164 Y N -0.265 119.647 120.300 -0.646 0.000 2.534 164 Y HA 0.608 5.158 4.550 -0.001 0.000 0.345 164 Y C 0.114 175.811 175.900 -0.339 0.000 1.031 164 Y CA -1.204 56.596 58.100 -0.501 0.000 1.022 164 Y CB 1.777 39.804 38.460 -0.722 0.000 1.292 164 Y HN 0.781 nan 8.280 nan 0.000 0.459 165 V N -0.847 119.037 119.914 -0.050 0.000 2.997 165 V HA 0.582 4.701 4.120 -0.001 0.000 0.311 165 V C 0.113 176.226 176.094 0.032 0.000 1.066 165 V CA -1.155 61.121 62.300 -0.041 0.000 1.039 165 V CB 1.136 32.938 31.823 -0.035 0.000 1.081 165 V HN 0.565 nan 8.190 nan 0.000 0.467 166 V N 3.486 123.412 119.914 0.020 0.000 2.681 166 V HA 0.357 4.476 4.120 -0.001 0.000 0.306 166 V C 1.759 177.883 176.094 0.051 0.000 1.077 166 V CA 1.946 64.271 62.300 0.043 0.000 1.224 166 V CB -0.360 31.479 31.823 0.026 0.000 0.879 166 V HN 1.799 nan 8.190 nan 0.000 0.494 167 G N 3.349 112.187 108.800 0.064 0.000 2.253 167 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.251 167 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.251 167 G C 0.274 175.218 174.900 0.074 0.000 0.998 167 G CA 0.340 45.471 45.100 0.051 0.000 0.621 167 G HN 0.775 nan 8.290 nan 0.000 0.524 168 E N 1.088 121.364 120.200 0.125 0.000 2.373 168 E HA 0.501 4.851 4.350 -0.001 0.000 0.267 168 E C -0.198 176.545 176.600 0.238 0.000 1.032 168 E CA 0.367 56.874 56.400 0.178 0.000 0.889 168 E CB 0.424 30.255 29.700 0.217 0.000 0.984 168 E HN 0.177 nan 8.360 nan 0.000 0.425 169 T N 4.362 119.024 114.554 0.180 0.000 2.887 169 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 169 T C -1.260 173.538 174.700 0.164 0.000 1.021 169 T CA -0.578 61.550 62.100 0.048 0.000 1.000 169 T CB 0.508 69.334 68.868 -0.069 0.000 1.034 169 T HN 0.589 nan 8.240 nan 0.000 0.467 170 W N 1.429 122.565 121.300 -0.274 0.000 3.074 170 W HA 0.685 5.344 4.660 -0.001 0.000 0.332 170 W C -1.037 175.370 176.519 -0.186 0.000 1.253 170 W CA -1.167 56.029 57.345 -0.249 0.000 1.180 170 W CB 0.684 29.869 29.460 -0.457 0.000 1.445 170 W HN 0.749 nan 8.180 nan 0.000 0.573 171 E N 2.049 122.259 120.200 0.017 0.000 2.242 171 E HA 0.653 5.003 4.350 -0.001 0.000 0.275 171 E C -0.812 175.806 176.600 0.030 0.000 1.002 171 E CA -1.030 55.321 56.400 -0.081 0.000 0.841 171 E CB 2.096 31.785 29.700 -0.019 0.000 1.109 171 E HN 0.547 nan 8.360 nan 0.000 0.394 172 K N 0.781 121.151 120.400 -0.051 0.000 2.556 172 K HA 0.516 4.835 4.320 -0.001 0.000 0.274 172 K C -3.044 173.566 176.600 0.018 0.000 0.966 172 K CA -2.228 54.093 56.287 0.057 0.000 0.865 172 K CB 1.935 34.516 32.500 0.136 0.000 1.444 172 K HN 0.249 nan 8.250 nan 0.000 0.433 173 P HA 0.075 nan 4.420 nan 0.000 0.274 173 P C -1.523 175.823 177.300 0.075 0.000 1.237 173 P CA -0.085 63.032 63.100 0.028 0.000 0.793 173 P CB 0.233 31.948 31.700 0.025 0.000 0.977 174 Y N 1.018 121.222 120.300 -0.159 0.000 2.396 174 Y HA 0.164 4.713 4.550 -0.001 0.000 0.332 174 Y C 0.323 176.059 175.900 -0.274 0.000 1.034 174 Y CA -0.279 57.710 58.100 -0.186 0.000 1.057 174 Y CB 1.392 39.729 38.460 -0.205 0.000 1.220 174 Y HN 0.531 nan 8.280 nan 0.000 0.440 175 Q N 4.517 123.929 119.800 -0.646 0.000 2.475 175 Q HA -0.296 4.043 4.340 -0.001 0.000 0.280 175 Q C 0.998 176.772 176.000 -0.377 0.000 1.234 175 Q CA 1.401 56.846 55.803 -0.598 0.000 0.873 175 Q CB -1.545 26.697 28.738 -0.827 0.000 1.256 175 Q HN 1.439 nan 8.270 nan 0.000 0.475 176 G N 0.040 108.712 108.800 -0.213 0.000 4.365 176 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.214 176 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.214 176 G C 0.171 175.076 174.900 0.008 0.000 1.450 176 G CA 0.330 45.398 45.100 -0.053 0.000 0.937 176 G HN 0.676 nan 8.290 nan 0.000 0.625 177 W N 0.950 122.204 121.300 -0.078 0.000 2.940 177 W HA 0.649 5.310 4.660 0.001 0.000 0.297 177 W C 0.988 177.449 176.519 -0.096 0.000 1.149 177 W CA -0.063 57.227 57.345 -0.092 0.000 1.564 177 W CB -0.165 29.229 29.460 -0.110 0.000 1.010 177 W HN 0.240 nan 8.180 nan 0.000 0.578 178 M N 1.939 121.138 119.600 -0.669 0.000 2.202 178 M HA 0.270 4.749 4.480 -0.001 0.000 0.316 178 M C 0.067 176.259 176.300 -0.179 0.000 1.138 178 M CA 0.451 55.431 55.300 -0.533 0.000 1.151 178 M CB 0.861 33.073 32.600 -0.648 0.000 1.422 178 M HN -0.321 nan 8.290 nan 0.000 0.471 179 M N 2.076 121.600 119.600 -0.127 0.000 2.465 179 M HA 0.598 5.078 4.480 -0.001 0.000 0.316 179 M C -0.699 175.536 176.300 -0.109 0.000 1.121 179 M CA -0.824 54.424 55.300 -0.086 0.000 0.934 179 M CB 1.719 34.275 32.600 -0.072 0.000 1.692 179 M HN 0.602 nan 8.290 nan 0.000 0.444 180 V N -1.104 118.726 119.914 -0.139 0.000 3.102 180 V HA 0.713 4.832 4.120 -0.001 0.000 0.312 180 V C -0.998 174.948 176.094 -0.247 0.000 1.135 180 V CA -0.857 61.316 62.300 -0.210 0.000 1.022 180 V CB 2.668 34.301 31.823 -0.317 0.000 1.056 180 V HN 0.742 nan 8.190 nan 0.000 0.436 181 D N 1.251 121.485 120.400 -0.276 0.000 2.303 181 D HA 0.544 5.183 4.640 -0.001 0.000 0.236 181 D C -0.911 175.097 176.300 -0.488 0.000 1.068 181 D CA 0.098 53.893 54.000 -0.342 0.000 0.830 181 D CB 1.667 42.332 40.800 -0.225 0.000 1.109 181 D HN 0.804 nan 8.370 nan 0.000 0.496 182 c N 1.608 119.710 118.600 -0.830 0.000 2.435 182 c HA 0.653 5.222 4.570 -0.001 0.000 0.333 182 c C 0.482 173.925 174.090 -1.079 0.000 1.202 182 c CA -0.440 55.260 56.329 -1.049 0.000 1.830 182 c CB 1.512 43.108 42.510 -1.522 0.000 2.326 182 c HN 0.501 nan 8.230 nan 0.000 0.507 183 T N 0.980 115.150 114.554 -0.640 0.000 2.841 183 T HA 0.296 4.645 4.350 -0.001 0.000 0.283 183 T C -0.492 174.148 174.700 -0.101 0.000 1.000 183 T CA -0.293 61.621 62.100 -0.309 0.000 0.977 183 T CB 1.169 69.941 68.868 -0.160 0.000 0.979 183 T HN 0.849 nan 8.240 nan 0.000 0.446 184 c N 5.281 123.986 118.600 0.175 0.000 2.464 184 c HA 0.439 5.008 4.570 -0.001 0.000 0.370 184 c C 1.643 175.792 174.090 0.098 0.000 1.267 184 c CA -0.481 55.986 56.329 0.231 0.000 1.781 184 c CB -2.113 40.575 42.510 0.295 0.000 2.431 184 c HN 0.969 nan 8.230 nan 0.000 0.556 185 L N 5.477 126.742 121.223 0.069 0.000 2.221 185 L HA 0.312 4.651 4.340 -0.001 0.000 0.202 185 L C 2.108 179.006 176.870 0.046 0.000 1.074 185 L CA 1.114 55.978 54.840 0.041 0.000 0.795 185 L CB -0.827 41.246 42.059 0.023 0.000 0.960 185 L HN 1.053 nan 8.230 nan 0.000 0.458 186 G N -0.046 108.789 108.800 0.060 0.000 3.692 186 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.265 186 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.265 186 G C 0.353 175.287 174.900 0.057 0.000 1.733 186 G CA 0.068 45.202 45.100 0.057 0.000 1.144 186 G HN 0.344 nan 8.290 nan 0.000 0.602 187 E N 0.110 120.336 120.200 0.044 0.000 2.883 187 E HA -0.184 4.166 4.350 -0.001 0.000 0.271 187 E C 1.494 178.121 176.600 0.045 0.000 1.049 187 E CA 1.515 57.938 56.400 0.039 0.000 0.817 187 E CB -1.720 28.001 29.700 0.035 0.000 1.407 187 E HN 2.648 nan 8.360 nan 0.000 0.434 188 G N -0.335 108.497 108.800 0.054 0.000 2.179 188 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.260 188 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.260 188 G C 0.604 175.547 174.900 0.073 0.000 0.977 188 G CA 0.853 45.988 45.100 0.058 0.000 0.641 188 G HN 0.926 nan 8.290 nan 0.000 0.533 189 S N -1.001 114.750 115.700 0.084 0.000 2.952 189 S HA 0.504 4.974 4.470 -0.001 0.000 0.251 189 S C 1.614 176.299 174.600 0.141 0.000 1.021 189 S CA 0.987 59.247 58.200 0.100 0.000 1.067 189 S CB 0.652 63.898 63.200 0.077 0.000 1.002 189 S HN 2.215 nan 8.310 nan 0.000 0.574 190 G N 2.185 111.078 108.800 0.154 0.000 2.283 190 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.280 190 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.280 190 G C 0.009 175.003 174.900 0.156 0.000 1.029 190 G CA 0.350 45.558 45.100 0.180 0.000 0.840 190 G HN 0.772 nan 8.290 nan 0.000 0.505 191 R N 0.180 120.749 120.500 0.114 0.000 2.442 191 R HA 0.531 4.871 4.340 -0.001 0.000 0.291 191 R C 1.173 177.528 176.300 0.093 0.000 1.069 191 R CA -0.128 56.029 56.100 0.094 0.000 1.022 191 R CB 0.178 30.516 30.300 0.062 0.000 0.976 191 R HN 0.634 nan 8.270 nan 0.000 0.443 192 I N -0.200 120.420 120.570 0.083 0.000 2.693 192 I HA 0.512 4.682 4.170 -0.001 0.000 0.303 192 I C -0.650 175.440 176.117 -0.046 0.000 1.025 192 I CA -0.753 60.571 61.300 0.040 0.000 1.086 192 I CB 2.382 40.432 38.000 0.083 0.000 1.268 192 I HN 0.457 nan 8.210 nan 0.000 0.440 193 T N 4.473 118.959 114.554 -0.114 0.000 2.807 193 T HA 0.617 4.966 4.350 -0.001 0.000 0.279 193 T C -0.944 173.610 174.700 -0.243 0.000 0.993 193 T CA -0.251 61.762 62.100 -0.145 0.000 0.970 193 T CB 0.421 69.223 68.868 -0.111 0.000 0.950 193 T HN 0.771 nan 8.240 nan 0.000 0.441 194 c N 3.199 121.647 118.600 -0.253 0.000 2.507 194 c HA 0.907 5.477 4.570 -0.001 0.000 0.319 194 c C 0.281 174.198 174.090 -0.289 0.000 1.208 194 c CA -0.691 55.441 56.329 -0.329 0.000 1.619 194 c CB 1.297 43.581 42.510 -0.377 0.000 2.230 194 c HN 0.980 nan 8.230 nan 0.000 0.492 195 T N -0.138 114.253 114.554 -0.272 0.000 2.916 195 T HA 0.464 4.813 4.350 -0.001 0.000 0.305 195 T C 0.535 175.126 174.700 -0.181 0.000 1.119 195 T CA -0.148 61.829 62.100 -0.204 0.000 1.008 195 T CB 1.319 70.099 68.868 -0.147 0.000 1.129 195 T HN 0.852 nan 8.240 nan 0.000 0.480 196 S N 3.047 118.667 115.700 -0.133 0.000 2.597 196 S HA 0.092 4.562 4.470 -0.001 0.000 0.224 196 S C 1.654 176.245 174.600 -0.015 0.000 0.955 196 S CA -0.284 57.873 58.200 -0.073 0.000 0.933 196 S CB -0.351 62.826 63.200 -0.038 0.000 0.788 196 S HN 0.812 nan 8.310 nan 0.000 0.488 197 R N 1.061 121.543 120.500 -0.031 0.000 2.189 197 R HA 0.099 4.438 4.340 -0.001 0.000 0.223 197 R C 1.220 177.534 176.300 0.024 0.000 1.092 197 R CA 1.444 57.544 56.100 -0.001 0.000 0.989 197 R CB -0.637 29.650 30.300 -0.021 0.000 0.876 197 R HN 0.389 nan 8.270 nan 0.000 0.457 198 N N 0.111 118.817 118.700 0.010 0.000 2.235 198 N HA 0.140 4.879 4.740 -0.001 0.000 0.209 198 N C -0.763 174.779 175.510 0.054 0.000 1.122 198 N CA -0.214 52.853 53.050 0.028 0.000 0.845 198 N CB 0.522 39.010 38.487 0.001 0.000 1.004 198 N HN 0.148 nan 8.380 nan 0.000 0.499 199 R N -1.301 119.242 120.500 0.071 0.000 2.867 199 R HA 0.558 4.897 4.340 -0.001 0.000 0.268 199 R C -1.140 175.267 176.300 0.178 0.000 1.014 199 R CA -0.719 55.434 56.100 0.088 0.000 0.946 199 R CB 1.689 32.001 30.300 0.020 0.000 1.208 199 R HN -0.010 nan 8.270 nan 0.000 0.477 200 c N 1.844 120.539 118.600 0.158 0.000 2.301 200 c HA 0.377 4.947 4.570 -0.001 0.000 0.313 200 c C -0.499 173.541 174.090 -0.083 0.000 1.121 200 c CA -1.127 55.301 56.329 0.165 0.000 1.507 200 c CB -0.461 42.149 42.510 0.167 0.000 1.975 200 c HN 0.576 nan 8.230 nan 0.000 0.425 201 N N 2.456 121.198 118.700 0.070 0.000 2.645 201 N HA 0.072 4.811 4.740 -0.001 0.000 0.233 201 N C -0.703 174.925 175.510 0.196 0.000 1.058 201 N CA 0.071 53.197 53.050 0.127 0.000 0.942 201 N CB 0.808 39.341 38.487 0.076 0.000 1.210 201 N HN 0.650 nan 8.380 nan 0.000 0.512 202 D N 1.467 121.801 120.400 -0.110 0.000 2.365 202 D HA 0.007 4.647 4.640 -0.001 0.000 0.237 202 D C 1.170 177.507 176.300 0.062 0.000 1.190 202 D CA -0.125 53.794 54.000 -0.135 0.000 0.867 202 D CB 1.050 41.611 40.800 -0.399 0.000 1.050 202 D HN 0.276 nan 8.370 nan 0.000 0.491 203 Q N 2.911 122.897 119.800 0.309 0.000 2.152 203 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 203 Q C 0.942 176.926 176.000 -0.027 0.000 0.985 203 Q CA 1.721 57.639 55.803 0.190 0.000 0.863 203 Q CB 0.079 28.994 28.738 0.296 0.000 0.904 203 Q HN 0.483 nan 8.270 nan 0.000 0.422 204 D N -1.044 119.396 120.400 0.067 0.000 2.133 204 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 204 D C 1.512 177.767 176.300 -0.074 0.000 0.997 204 D CA 2.077 56.099 54.000 0.037 0.000 0.840 204 D CB -0.189 40.694 40.800 0.138 0.000 0.947 204 D HN 0.589 nan 8.370 nan 0.000 0.452 205 T N -3.133 111.330 114.554 -0.153 0.000 3.054 205 T HA 0.177 4.527 4.350 -0.001 0.000 0.255 205 T C 0.747 175.148 174.700 -0.498 0.000 1.035 205 T CA -0.343 61.624 62.100 -0.222 0.000 0.941 205 T CB 0.272 69.074 68.868 -0.110 0.000 1.026 205 T HN 0.045 nan 8.240 nan 0.000 0.533 206 R N 1.162 121.138 120.500 -0.874 0.000 3.322 206 R HA -0.116 4.223 4.340 -0.001 0.000 0.253 206 R C -0.914 174.581 176.300 -1.342 0.000 0.987 206 R CA 0.799 55.770 56.100 -1.883 0.000 0.666 206 R CB -2.654 26.799 30.300 -1.412 0.000 1.072 206 R HN 0.496 nan 8.270 nan 0.000 0.447 207 T N -1.055 112.985 114.554 -0.857 0.000 2.893 207 T HA 0.346 4.695 4.350 -0.001 0.000 0.293 207 T C -0.523 173.834 174.700 -0.571 0.000 1.027 207 T CA -0.603 61.146 62.100 -0.585 0.000 0.988 207 T CB 2.294 70.689 68.868 -0.789 0.000 1.043 207 T HN 0.098 nan 8.240 nan 0.000 0.461 208 S N 1.532 116.952 115.700 -0.466 0.000 2.480 208 S HA 0.684 5.154 4.470 -0.001 0.000 0.286 208 S C -1.432 172.711 174.600 -0.761 0.000 1.180 208 S CA -0.543 57.401 58.200 -0.427 0.000 1.075 208 S CB 0.092 63.200 63.200 -0.154 0.000 0.996 208 S HN 0.498 nan 8.310 nan 0.000 0.487 209 Y N 2.273 122.391 120.300 -0.302 0.000 2.509 209 Y HA 0.572 5.121 4.550 -0.001 0.000 0.341 209 Y C 0.702 176.545 175.900 -0.094 0.000 1.038 209 Y CA -1.088 56.858 58.100 -0.256 0.000 1.089 209 Y CB 1.256 39.433 38.460 -0.471 0.000 1.241 209 Y HN 0.509 nan 8.280 nan 0.000 0.468 210 R N 1.203 121.785 120.500 0.135 0.000 2.596 210 R HA 0.532 4.872 4.340 -0.001 0.000 0.267 210 R C -0.697 175.693 176.300 0.151 0.000 1.026 210 R CA -1.003 55.162 56.100 0.109 0.000 1.087 210 R CB 1.050 31.395 30.300 0.074 0.000 1.132 210 R HN 0.600 nan 8.270 nan 0.000 0.531 211 I N 1.695 122.339 120.570 0.123 0.000 2.741 211 I HA -0.143 4.026 4.170 -0.001 0.000 0.288 211 I C 1.359 177.545 176.117 0.116 0.000 1.192 211 I CA 1.512 62.888 61.300 0.128 0.000 1.426 211 I CB 0.277 38.334 38.000 0.095 0.000 1.367 211 I HN 1.043 nan 8.210 nan 0.000 0.563 212 G N 4.073 112.948 108.800 0.125 0.000 2.234 212 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.235 212 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.235 212 G C 0.051 175.020 174.900 0.115 0.000 0.997 212 G CA -0.348 44.811 45.100 0.099 0.000 0.623 212 G HN 0.591 nan 8.290 nan 0.000 0.514 213 D N 1.924 122.425 120.400 0.167 0.000 2.414 213 D HA 0.490 5.129 4.640 -0.001 0.000 0.242 213 D C 1.041 177.476 176.300 0.224 0.000 1.129 213 D CA 1.302 55.427 54.000 0.208 0.000 0.885 213 D CB 1.211 42.189 40.800 0.296 0.000 1.198 213 D HN 0.571 nan 8.370 nan 0.000 0.437 214 T N -0.955 113.702 114.554 0.171 0.000 2.912 214 T HA 0.786 5.135 4.350 -0.001 0.000 0.288 214 T C -0.654 174.152 174.700 0.176 0.000 1.030 214 T CA -1.037 61.108 62.100 0.074 0.000 1.020 214 T CB 1.298 70.153 68.868 -0.021 0.000 1.056 214 T HN 0.628 nan 8.240 nan 0.000 0.480 215 W N 0.441 121.549 121.300 -0.320 0.000 3.025 215 W HA 0.716 5.376 4.660 -0.000 0.000 0.343 215 W C -1.177 175.235 176.519 -0.177 0.000 1.246 215 W CA -0.935 56.250 57.345 -0.267 0.000 1.178 215 W CB 0.672 29.853 29.460 -0.464 0.000 1.463 215 W HN 0.899 nan 8.180 nan 0.000 0.578 216 S N 0.860 116.576 115.700 0.025 0.000 2.600 216 S HA 0.899 5.368 4.470 -0.001 0.000 0.300 216 S C -0.814 173.816 174.600 0.051 0.000 1.087 216 S CA -0.917 57.240 58.200 -0.071 0.000 0.965 216 S CB 2.302 65.483 63.200 -0.031 0.000 1.089 216 S HN 0.827 nan 8.310 nan 0.000 0.496 217 K N -0.278 120.124 120.400 0.004 0.000 2.556 217 K HA 0.582 4.901 4.320 -0.001 0.000 0.289 217 K C -1.603 175.012 176.600 0.025 0.000 1.040 217 K CA -1.232 55.091 56.287 0.060 0.000 0.894 217 K CB 0.684 33.264 32.500 0.134 0.000 1.547 217 K HN 0.355 nan 8.250 nan 0.000 0.417 218 K N 1.137 121.558 120.400 0.036 0.000 2.123 218 K HA 0.214 4.533 4.320 -0.001 0.000 0.248 218 K C -0.410 176.208 176.600 0.031 0.000 0.969 218 K CA -0.392 55.909 56.287 0.023 0.000 0.882 218 K CB 1.252 33.765 32.500 0.021 0.000 1.080 218 K HN 0.841 nan 8.250 nan 0.000 0.441 219 D N -0.438 119.974 120.400 0.020 0.000 2.360 219 D HA 0.026 4.665 4.640 -0.001 0.000 0.289 219 D C 0.243 176.557 176.300 0.024 0.000 1.183 219 D CA -0.038 53.976 54.000 0.024 0.000 1.082 219 D CB 0.121 40.929 40.800 0.013 0.000 1.146 219 D HN 0.290 nan 8.370 nan 0.000 0.545 220 N N -1.250 117.462 118.700 0.020 0.000 2.238 220 N HA 0.104 4.844 4.740 -0.001 0.000 0.222 220 N C 0.151 175.669 175.510 0.013 0.000 1.133 220 N CA 0.051 53.112 53.050 0.018 0.000 0.854 220 N CB 1.056 39.555 38.487 0.020 0.000 1.041 220 N HN 0.327 nan 8.380 nan 0.000 0.510 221 R N -0.557 119.949 120.500 0.010 0.000 2.582 221 R HA 0.164 4.503 4.340 -0.001 0.000 0.453 221 R C 0.446 176.749 176.300 0.005 0.000 0.969 221 R CA 0.223 56.327 56.100 0.006 0.000 1.113 221 R CB 0.145 30.448 30.300 0.004 0.000 1.507 221 R HN 0.130 nan 8.270 nan 0.000 0.587 222 G N 0.570 109.374 108.800 0.006 0.000 2.159 222 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.256 222 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.256 222 G C -0.468 174.433 174.900 0.002 0.000 0.977 222 G CA 0.226 45.329 45.100 0.004 0.000 0.652 222 G HN 0.467 nan 8.290 nan 0.000 0.531 223 N N -0.085 118.615 118.700 0.000 0.000 2.499 223 N HA 0.549 5.289 4.740 -0.001 0.000 0.281 223 N C -0.081 175.424 175.510 -0.007 0.000 1.098 223 N CA -0.721 52.327 53.050 -0.005 0.000 0.979 223 N CB 1.561 40.044 38.487 -0.007 0.000 1.121 223 N HN 0.191 nan 8.380 nan 0.000 0.466 224 L N 2.936 124.151 121.223 -0.013 0.000 2.410 224 L HA 0.270 4.609 4.340 -0.001 0.000 0.273 224 L C -0.981 175.868 176.870 -0.035 0.000 1.152 224 L CA 0.256 55.084 54.840 -0.020 0.000 0.855 224 L CB 0.161 42.208 42.059 -0.020 0.000 1.129 224 L HN 0.438 nan 8.230 nan 0.000 0.463 225 L N 5.242 126.437 121.223 -0.048 0.000 2.317 225 L HA 0.469 4.808 4.340 -0.001 0.000 0.281 225 L C -0.327 176.458 176.870 -0.141 0.000 1.024 225 L CA -0.639 54.153 54.840 -0.081 0.000 0.810 225 L CB 1.562 43.580 42.059 -0.068 0.000 1.240 225 L HN 0.587 nan 8.230 nan 0.000 0.427 226 Q N 2.063 121.766 119.800 -0.162 0.000 2.340 226 Q HA 0.407 4.746 4.340 -0.001 0.000 0.259 226 Q C -1.226 174.569 176.000 -0.343 0.000 0.964 226 Q CA -0.355 55.313 55.803 -0.226 0.000 0.900 226 Q CB 1.773 30.422 28.738 -0.148 0.000 1.228 226 Q HN 0.601 nan 8.270 nan 0.000 0.449 227 c N 3.080 121.297 118.600 -0.638 0.000 2.435 227 c HA 0.747 5.316 4.570 -0.001 0.000 0.333 227 c C -0.178 173.353 174.090 -0.930 0.000 1.202 227 c CA -0.846 54.915 56.329 -0.947 0.000 1.830 227 c CB 0.424 41.860 42.510 -1.790 0.000 2.326 227 c HN 0.841 nan 8.230 nan 0.000 0.507 228 I N 1.261 121.487 120.570 -0.574 0.000 2.619 228 I HA 0.422 4.592 4.170 -0.001 0.000 0.292 228 I C -0.569 175.570 176.117 0.037 0.000 1.100 228 I CA -0.161 60.989 61.300 -0.249 0.000 1.043 228 I CB 1.152 39.093 38.000 -0.098 0.000 1.239 228 I HN 0.820 nan 8.210 nan 0.000 0.420 229 c N 5.916 124.682 118.600 0.276 0.000 2.566 229 c HA 0.401 4.970 4.570 -0.001 0.000 0.393 229 c C 1.590 175.828 174.090 0.248 0.000 1.309 229 c CA 0.482 57.050 56.329 0.399 0.000 1.801 229 c CB -0.491 42.267 42.510 0.413 0.000 2.493 229 c HN 0.932 nan 8.230 nan 0.000 0.575 230 T N 2.097 116.797 114.554 0.243 0.000 2.978 230 T HA 0.395 4.744 4.350 -0.001 0.000 0.248 230 T C 1.443 176.223 174.700 0.134 0.000 1.018 230 T CA 1.123 63.312 62.100 0.150 0.000 1.026 230 T CB 0.017 68.950 68.868 0.108 0.000 1.032 230 T HN 1.769 nan 8.240 nan 0.000 0.485 231 G N 2.687 111.589 108.800 0.170 0.000 5.347 231 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.299 231 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.299 231 G C 0.463 175.415 174.900 0.087 0.000 1.492 231 G CA 0.300 45.479 45.100 0.132 0.000 0.991 231 G HN 0.728 nan 8.290 nan 0.000 0.749 232 N N 0.929 119.666 118.700 0.061 0.000 2.693 232 N HA -0.125 4.615 4.740 -0.001 0.000 0.249 232 N C 1.720 177.244 175.510 0.024 0.000 1.119 232 N CA 2.749 55.821 53.050 0.036 0.000 0.717 232 N CB -1.530 36.975 38.487 0.029 0.000 1.071 232 N HN 2.485 nan 8.380 nan 0.000 0.555 233 G N -0.786 108.029 108.800 0.026 0.000 2.187 233 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.261 233 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.261 233 G C 0.888 175.794 174.900 0.011 0.000 1.000 233 G CA 0.886 45.993 45.100 0.013 0.000 0.718 233 G HN 0.577 nan 8.290 nan 0.000 0.519 234 R N -0.445 120.069 120.500 0.023 0.000 2.476 234 R HA 0.344 4.683 4.340 -0.001 0.000 0.276 234 R C 1.668 177.989 176.300 0.035 0.000 0.941 234 R CA 0.367 56.475 56.100 0.014 0.000 1.088 234 R CB 0.523 30.821 30.300 -0.004 0.000 1.216 234 R HN 1.195 nan 8.270 nan 0.000 0.533 235 G N 2.769 111.617 108.800 0.080 0.000 2.323 235 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.292 235 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.292 235 G C -0.231 174.807 174.900 0.229 0.000 1.040 235 G CA 0.704 45.904 45.100 0.167 0.000 0.942 235 G HN 0.433 nan 8.290 nan 0.000 0.506 236 E N -0.829 119.483 120.200 0.187 0.000 2.214 236 E HA 0.710 5.059 4.350 -0.001 0.000 0.274 236 E C 0.311 177.116 176.600 0.343 0.000 0.977 236 E CA -1.270 55.190 56.400 0.100 0.000 0.827 236 E CB 0.995 30.704 29.700 0.015 0.000 1.130 236 E HN 0.563 nan 8.360 nan 0.000 0.394 237 W N 1.609 122.982 121.300 0.122 0.000 3.047 237 W HA 0.611 5.269 4.660 -0.003 0.000 0.341 237 W C -1.611 174.918 176.519 0.017 0.000 1.225 237 W CA -0.981 56.429 57.345 0.109 0.000 1.150 237 W CB 0.846 30.470 29.460 0.273 0.000 1.470 237 W HN 0.203 nan 8.180 nan 0.000 0.578 238 K N 1.551 122.060 120.400 0.183 0.000 2.443 238 K HA 0.686 5.005 4.320 -0.001 0.000 0.252 238 K C -1.501 175.084 176.600 -0.026 0.000 0.933 238 K CA -0.550 55.751 56.287 0.025 0.000 0.792 238 K CB 2.027 34.525 32.500 -0.004 0.000 1.185 238 K HN 0.585 nan 8.250 nan 0.000 0.425 239 c N 1.531 120.106 118.600 -0.041 0.000 2.561 239 c HA 0.503 5.073 4.570 -0.001 0.000 0.319 239 c C -0.642 173.402 174.090 -0.078 0.000 1.198 239 c CA -0.973 55.297 56.329 -0.097 0.000 1.665 239 c CB 1.231 43.699 42.510 -0.069 0.000 2.258 239 c HN 0.715 nan 8.230 nan 0.000 0.493 240 E N 1.551 121.695 120.200 -0.092 0.000 2.248 240 E HA 0.435 4.785 4.350 -0.001 0.000 0.267 240 E C -0.691 175.873 176.600 -0.061 0.000 0.877 240 E CA -0.536 55.824 56.400 -0.066 0.000 0.759 240 E CB 2.613 32.276 29.700 -0.061 0.000 1.182 240 E HN 0.598 nan 8.360 nan 0.000 0.418 241 R N 0.000 120.474 120.500 -0.043 0.000 2.786 241 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 241 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 241 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535