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 1ycp_1_M DATA FIRST_RESID 150 DATA SEQUENCE VQPSVLQVVN LPLVERPVcK ASTRIRITDN MFcAYKKRGD AcEGDSGGPF DATA SEQUENCE VMKSNNRWYQ MGIVSWGEXG cRDGKYGFYT HVFRLKKWIQ KVID 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 V HA 0.000 nan 4.120 nan 0.000 0.244 150 V C 0.000 176.101 176.094 0.011 0.000 1.182 150 V CA 0.000 62.306 62.300 0.010 0.000 1.235 150 V CB 0.000 31.829 31.823 0.009 0.000 1.184 151 Q N 3.101 122.907 119.800 0.009 0.000 2.271 151 Q HA 0.525 4.865 4.340 0.000 0.000 0.258 151 Q C -2.409 173.596 176.000 0.008 0.000 0.936 151 Q CA -1.575 54.234 55.803 0.010 0.000 0.909 151 Q CB 1.737 30.480 28.738 0.009 0.000 1.253 151 Q HN 0.452 nan 8.270 nan 0.000 0.440 152 P HA 0.127 nan 4.420 nan 0.000 0.280 152 P C -0.403 176.900 177.300 0.005 0.000 1.244 152 P CA -0.202 62.902 63.100 0.007 0.000 0.784 152 P CB 1.706 33.412 31.700 0.009 0.000 0.913 153 S N 1.403 117.105 115.700 0.003 0.000 2.368 153 S HA 0.010 4.480 4.470 0.000 0.000 0.224 153 S C 1.274 175.874 174.600 -0.000 0.000 1.029 153 S CA 0.876 59.077 58.200 0.001 0.000 0.988 153 S CB -0.487 62.713 63.200 0.000 0.000 0.838 153 S HN 0.649 nan 8.310 nan 0.000 0.462 154 V N -1.130 118.783 119.914 -0.001 0.000 3.141 154 V HA 0.696 4.816 4.120 0.000 0.000 0.312 154 V C -0.458 175.633 176.094 -0.005 0.000 1.157 154 V CA -1.658 60.639 62.300 -0.004 0.000 1.041 154 V CB 1.307 33.126 31.823 -0.008 0.000 1.071 154 V HN 0.165 nan 8.190 nan 0.000 0.441 155 L N 2.826 124.044 121.223 -0.010 0.000 2.640 155 L HA 0.215 4.555 4.340 0.000 0.000 0.280 155 L C 0.348 177.211 176.870 -0.012 0.000 1.229 155 L CA 1.217 56.050 54.840 -0.012 0.000 0.919 155 L CB -0.178 41.866 42.059 -0.024 0.000 1.168 155 L HN 0.841 nan 8.230 nan 0.000 0.496 156 Q N 3.627 123.424 119.800 -0.004 0.000 2.193 156 Q HA 0.694 5.034 4.340 0.000 0.000 0.246 156 Q C -0.903 175.094 176.000 -0.004 0.000 0.959 156 Q CA -0.585 55.218 55.803 0.001 0.000 0.904 156 Q CB 2.066 30.812 28.738 0.014 0.000 1.238 156 Q HN 0.540 nan 8.270 nan 0.000 0.469 157 V N -0.171 119.742 119.914 -0.001 0.000 3.007 157 V HA 0.756 4.876 4.120 0.000 0.000 0.311 157 V C -0.909 175.196 176.094 0.018 0.000 1.120 157 V CA -0.860 61.435 62.300 -0.007 0.000 0.980 157 V CB 2.487 34.292 31.823 -0.030 0.000 1.033 157 V HN 0.471 nan 8.190 nan 0.000 0.429 158 V N 2.455 122.385 119.914 0.027 0.000 2.882 158 V HA 0.496 4.616 4.120 0.000 0.000 0.295 158 V C -1.661 174.467 176.094 0.057 0.000 1.273 158 V CA -0.505 61.833 62.300 0.063 0.000 0.949 158 V CB 2.491 34.373 31.823 0.099 0.000 1.071 158 V HN 0.977 nan 8.190 nan 0.000 0.432 159 N N 6.661 125.404 118.700 0.072 0.000 2.426 159 N HA 0.663 5.404 4.740 0.000 0.000 0.275 159 N C -0.991 174.570 175.510 0.085 0.000 1.019 159 N CA -0.178 52.896 53.050 0.041 0.000 0.941 159 N CB 1.880 40.396 38.487 0.048 0.000 1.123 159 N HN 0.602 nan 8.380 nan 0.000 0.486 160 L N 2.256 123.512 121.223 0.055 0.000 2.362 160 L HA 0.591 4.931 4.340 0.000 0.000 0.271 160 L C -2.255 174.591 176.870 -0.039 0.000 1.002 160 L CA -1.970 52.869 54.840 -0.001 0.000 0.818 160 L CB 1.862 43.998 42.059 0.127 0.000 1.298 160 L HN 0.183 nan 8.230 nan 0.000 0.420 161 P HA 0.300 nan 4.420 nan 0.000 0.277 161 P C -0.885 176.337 177.300 -0.131 0.000 1.240 161 P CA -0.384 62.594 63.100 -0.203 0.000 0.798 161 P CB 0.693 32.182 31.700 -0.352 0.000 0.979 162 L N 1.821 122.978 121.223 -0.110 0.000 2.305 162 L HA 0.310 4.650 4.340 0.000 0.000 0.281 162 L C -0.013 176.739 176.870 -0.198 0.000 1.085 162 L CA -0.696 54.044 54.840 -0.167 0.000 0.813 162 L CB 0.857 42.797 42.059 -0.200 0.000 1.157 162 L HN 0.088 nan 8.230 nan 0.000 0.436 163 V N 2.501 122.265 119.914 -0.249 0.000 2.612 163 V HA 0.210 4.330 4.120 0.000 0.000 0.301 163 V C 0.072 176.023 176.094 -0.237 0.000 1.046 163 V CA -0.973 61.147 62.300 -0.300 0.000 0.946 163 V CB 1.782 33.271 31.823 -0.556 0.000 1.003 163 V HN 0.715 nan 8.190 nan 0.000 0.459 164 E N 3.946 124.032 120.200 -0.190 0.000 2.316 164 E HA 0.113 4.463 4.350 0.000 0.000 0.275 164 E C 0.833 177.367 176.600 -0.111 0.000 1.029 164 E CA -0.440 55.885 56.400 -0.125 0.000 0.871 164 E CB 1.049 30.696 29.700 -0.087 0.000 1.022 164 E HN 0.584 nan 8.360 nan 0.000 0.418 165 R N 3.371 123.834 120.500 -0.062 0.000 2.165 165 R HA -0.182 4.159 4.340 0.000 0.000 0.254 165 R C -0.708 175.602 176.300 0.016 0.000 1.153 165 R CA 2.399 58.495 56.100 -0.008 0.000 0.971 165 R CB -1.039 29.280 30.300 0.031 0.000 0.878 165 R HN 0.464 nan 8.270 nan 0.000 0.449 166 P HA -0.104 nan 4.420 nan 0.000 0.218 166 P C 1.333 178.651 177.300 0.029 0.000 1.149 166 P CA 1.055 64.171 63.100 0.026 0.000 0.817 166 P CB -0.003 31.707 31.700 0.016 0.000 0.785 167 V N 0.352 120.257 119.914 -0.015 0.000 2.358 167 V HA -0.243 3.878 4.120 0.000 0.000 0.246 167 V C 2.933 179.040 176.094 0.021 0.000 1.047 167 V CA 1.984 64.270 62.300 -0.024 0.000 1.035 167 V CB -1.441 30.296 31.823 -0.143 0.000 0.658 167 V HN 0.177 nan 8.190 nan 0.000 0.452 168 c N -0.163 118.419 118.600 -0.029 0.000 2.413 168 c HA -0.199 4.371 4.570 0.000 0.000 0.278 168 c C 2.761 177.029 174.090 0.297 0.000 1.224 168 c CA 1.276 57.666 56.329 0.101 0.000 1.732 168 c CB -0.980 41.539 42.510 0.016 0.000 2.050 168 c HN 0.519 nan 8.230 nan 0.000 0.463 169 K N 1.401 121.931 120.400 0.216 0.000 2.001 169 K HA -0.147 4.173 4.320 0.000 0.000 0.214 169 K C 2.266 178.970 176.600 0.173 0.000 1.050 169 K CA 1.903 58.305 56.287 0.192 0.000 0.934 169 K CB -0.708 31.868 32.500 0.125 0.000 0.718 169 K HN 0.474 nan 8.250 nan 0.000 0.443 170 A N 0.654 123.558 122.820 0.141 0.000 1.917 170 A HA -0.280 4.041 4.320 0.000 0.000 0.219 170 A C 2.210 179.893 177.584 0.165 0.000 1.182 170 A CA 2.455 54.569 52.037 0.127 0.000 0.633 170 A CB -1.220 17.843 19.000 0.104 0.000 0.819 170 A HN 0.393 nan 8.150 nan 0.000 0.448 171 S N -1.814 114.030 115.700 0.240 0.000 2.440 171 S HA -0.075 4.396 4.470 0.000 0.000 0.240 171 S C 0.899 175.634 174.600 0.225 0.000 1.014 171 S CA 1.927 60.300 58.200 0.287 0.000 0.980 171 S CB -0.493 63.016 63.200 0.515 0.000 0.775 171 S HN 0.755 nan 8.310 nan 0.000 0.499 172 T N -1.211 113.473 114.554 0.216 0.000 2.864 172 T HA 0.529 4.880 4.350 0.000 0.000 0.299 172 T C 0.229 174.995 174.700 0.111 0.000 1.166 172 T CA -0.814 61.392 62.100 0.176 0.000 1.007 172 T CB 1.626 70.637 68.868 0.238 0.000 1.219 172 T HN 0.155 nan 8.240 nan 0.000 0.506 173 R N 0.900 121.442 120.500 0.071 0.000 2.265 173 R HA 0.405 4.745 4.340 0.000 0.000 0.194 173 R C 0.479 176.771 176.300 -0.014 0.000 0.931 173 R CA 0.023 56.139 56.100 0.026 0.000 1.032 173 R CB 0.178 30.483 30.300 0.008 0.000 0.980 173 R HN 0.537 nan 8.270 nan 0.000 0.497 174 I N 1.496 122.046 120.570 -0.032 0.000 2.575 174 I HA 0.017 4.187 4.170 0.000 0.000 0.285 174 I C 0.716 176.788 176.117 -0.075 0.000 1.085 174 I CA -0.146 61.069 61.300 -0.142 0.000 1.403 174 I CB 0.762 38.523 38.000 -0.399 0.000 1.409 174 I HN -0.043 nan 8.210 nan 0.000 0.557 175 R N 6.352 126.794 120.500 -0.097 0.000 2.459 175 R HA 0.149 4.490 4.340 0.000 0.000 0.301 175 R C -0.418 175.881 176.300 -0.002 0.000 1.286 175 R CA -0.619 55.459 56.100 -0.038 0.000 1.046 175 R CB -0.123 30.149 30.300 -0.046 0.000 1.071 175 R HN 0.380 nan 8.270 nan 0.000 0.512 176 I N 3.138 123.743 120.570 0.060 0.000 2.892 176 I HA -0.001 4.169 4.170 0.000 0.000 0.287 176 I C 1.195 177.382 176.117 0.117 0.000 1.205 176 I CA 0.497 61.876 61.300 0.131 0.000 1.409 176 I CB 0.825 38.961 38.000 0.227 0.000 1.367 176 I HN 0.680 nan 8.210 nan 0.000 0.597 177 T N 0.041 114.683 114.554 0.147 0.000 2.864 177 T HA 0.392 4.742 4.350 0.000 0.000 0.289 177 T C 0.342 175.129 174.700 0.146 0.000 1.082 177 T CA -0.715 61.452 62.100 0.112 0.000 1.009 177 T CB 1.678 70.592 68.868 0.076 0.000 1.234 177 T HN 0.457 nan 8.240 nan 0.000 0.526 178 D N 0.493 120.958 120.400 0.108 0.000 2.363 178 D HA 0.027 4.668 4.640 0.000 0.000 0.226 178 D C 0.584 176.966 176.300 0.136 0.000 1.020 178 D CA 0.356 54.425 54.000 0.115 0.000 0.892 178 D CB -0.012 40.820 40.800 0.052 0.000 0.900 178 D HN 0.452 nan 8.370 nan 0.000 0.531 179 N N 0.173 118.963 118.700 0.150 0.000 2.251 179 N HA 0.114 4.854 4.740 0.000 0.000 0.217 179 N C 0.045 175.713 175.510 0.264 0.000 1.124 179 N CA 0.012 53.172 53.050 0.183 0.000 0.843 179 N CB 1.181 39.727 38.487 0.098 0.000 1.024 179 N HN 0.212 nan 8.380 nan 0.000 0.501 180 M N 0.808 120.592 119.600 0.306 0.000 2.572 180 M HA 0.508 4.988 4.480 0.000 0.000 0.299 180 M C -1.828 174.684 176.300 0.354 0.000 1.205 180 M CA -0.918 54.554 55.300 0.288 0.000 0.876 180 M CB 2.063 34.874 32.600 0.352 0.000 1.728 180 M HN 0.001 nan 8.290 nan 0.000 0.458 181 F N 1.468 121.485 119.950 0.111 0.000 2.678 181 F HA 0.748 5.275 4.527 0.000 0.000 0.308 181 F C -1.534 174.051 175.800 -0.359 0.000 1.118 181 F CA -1.717 56.227 58.000 -0.093 0.000 0.959 181 F CB 0.340 39.245 39.000 -0.159 0.000 1.305 181 F HN 0.820 nan 8.300 nan 0.000 0.443 182 c N 2.248 120.729 118.600 -0.197 0.000 2.529 182 c HA 1.043 5.613 4.570 0.000 0.000 0.329 182 c C -0.479 173.495 174.090 -0.193 0.000 1.194 182 c CA 0.130 56.140 56.329 -0.531 0.000 1.779 182 c CB 0.692 42.479 42.510 -1.204 0.000 2.322 182 c HN 1.736 nan 8.230 nan 0.000 0.500 183 A N 1.742 124.499 122.820 -0.106 0.000 2.520 183 A HA 0.747 5.067 4.320 0.000 0.000 0.298 183 A C -1.394 176.240 177.584 0.084 0.000 1.051 183 A CA -0.509 51.498 52.037 -0.050 0.000 0.690 183 A CB 0.617 19.565 19.000 -0.088 0.000 1.281 183 A HN 0.909 nan 8.150 nan 0.000 0.402 184 Y N 0.834 121.251 120.300 0.194 0.000 2.314 184 Y HA 0.284 4.834 4.550 0.000 0.000 0.334 184 Y C 1.421 177.480 175.900 0.264 0.000 1.266 184 Y CA 0.259 58.459 58.100 0.167 0.000 1.391 184 Y CB 0.911 39.428 38.460 0.096 0.000 1.306 184 Y HN 0.715 nan 8.280 nan 0.000 0.558 185 K N 0.617 121.246 120.400 0.382 0.000 2.404 185 K HA 0.081 4.401 4.320 0.000 0.000 0.194 185 K C -0.398 176.323 176.600 0.203 0.000 1.023 185 K CA -0.043 56.443 56.287 0.332 0.000 1.094 185 K CB 0.105 32.746 32.500 0.235 0.000 0.841 185 K HN 0.515 nan 8.250 nan 0.000 0.523 186 K N 1.394 121.630 120.400 -0.274 0.000 7.426 186 K HA -0.235 4.085 4.320 0.000 0.000 0.614 186 K C -0.594 175.692 176.600 -0.523 0.000 2.587 186 K CA 0.811 56.765 56.287 -0.555 0.000 1.979 186 K CB 0.087 31.924 32.500 -1.104 0.000 1.957 186 K HN 0.193 nan 8.250 nan 0.000 0.290 187 R N 0.478 120.788 120.500 -0.317 0.000 2.943 187 R HA 0.780 5.120 4.340 0.000 0.000 0.246 187 R C -0.018 176.319 176.300 0.061 0.000 1.201 187 R CA -0.459 55.599 56.100 -0.070 0.000 1.056 187 R CB 1.912 32.191 30.300 -0.034 0.000 1.243 187 R HN 0.865 nan 8.270 nan 0.000 0.498 188 G N 1.011 109.886 108.800 0.126 0.000 2.634 188 G HA2 0.128 4.088 3.960 0.000 0.000 0.568 188 G HA3 0.128 4.088 3.960 0.000 0.000 0.568 188 G C -1.806 173.200 174.900 0.176 0.000 1.495 188 G CA -0.686 44.511 45.100 0.161 0.000 0.903 188 G HN 0.534 nan 8.290 nan 0.000 0.646 189 D N -0.102 120.379 120.400 0.135 0.000 2.671 189 D HA 0.795 5.435 4.640 0.000 0.000 0.273 189 D C 0.683 177.054 176.300 0.117 0.000 1.264 189 D CA 0.573 54.651 54.000 0.130 0.000 0.788 189 D CB 1.807 42.657 40.800 0.083 0.000 1.324 189 D HN 1.070 nan 8.370 nan 0.000 0.424 190 A N -0.138 122.754 122.820 0.120 0.000 2.372 190 A HA 0.773 5.093 4.320 0.000 0.000 0.271 190 A C 0.186 177.806 177.584 0.059 0.000 1.470 190 A CA 0.270 52.367 52.037 0.101 0.000 0.827 190 A CB 0.158 19.219 19.000 0.102 0.000 1.405 190 A HN 0.839 nan 8.150 nan 0.000 0.536 191 c N -3.908 114.720 118.600 0.047 0.000 2.986 191 c HA 0.365 4.935 4.570 0.000 0.000 0.326 191 c C -1.422 172.689 174.090 0.035 0.000 1.335 191 c CA -0.853 55.499 56.329 0.037 0.000 1.223 191 c CB -0.404 42.128 42.510 0.037 0.000 1.354 191 c HN 0.964 nan 8.230 nan 0.000 0.447 192 E N 0.819 121.038 120.200 0.031 0.000 2.868 192 E HA 0.366 4.717 4.350 0.000 0.000 0.246 192 E C 1.015 177.632 176.600 0.029 0.000 0.962 192 E CA 2.243 58.660 56.400 0.029 0.000 0.955 192 E CB -0.267 29.448 29.700 0.024 0.000 0.903 192 E HN 1.656 nan 8.360 nan 0.000 0.524 193 G N 3.551 112.369 108.800 0.030 0.000 2.194 193 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 193 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 193 G C 0.651 175.573 174.900 0.036 0.000 0.987 193 G CA 0.168 45.286 45.100 0.030 0.000 0.635 193 G HN 0.558 nan 8.290 nan 0.000 0.520 194 D N 0.397 120.823 120.400 0.043 0.000 2.367 194 D HA 0.197 4.837 4.640 0.000 0.000 0.207 194 D C 1.250 177.588 176.300 0.064 0.000 1.034 194 D CA 0.663 54.697 54.000 0.057 0.000 0.861 194 D CB 0.413 41.254 40.800 0.068 0.000 0.943 194 D HN 0.320 nan 8.370 nan 0.000 0.515 195 S N -0.548 115.182 115.700 0.050 0.000 2.544 195 S HA 0.302 4.772 4.470 0.000 0.000 0.290 195 S C 1.405 176.039 174.600 0.056 0.000 1.276 195 S CA 1.008 59.236 58.200 0.046 0.000 1.075 195 S CB 0.393 63.617 63.200 0.040 0.000 0.849 195 S HN 0.489 nan 8.310 nan 0.000 0.494 196 G N 3.223 112.063 108.800 0.066 0.000 2.234 196 G HA2 -0.171 3.789 3.960 0.000 0.000 0.235 196 G HA3 -0.171 3.789 3.960 0.000 0.000 0.235 196 G C 0.507 175.463 174.900 0.093 0.000 0.997 196 G CA 0.031 45.176 45.100 0.075 0.000 0.623 196 G HN 1.178 nan 8.290 nan 0.000 0.514 197 G N 1.000 109.860 108.800 0.100 0.000 2.616 197 G HA2 0.612 4.572 3.960 0.000 0.000 0.268 197 G HA3 0.612 4.572 3.960 0.000 0.000 0.268 197 G C -1.653 173.340 174.900 0.154 0.000 1.213 197 G CA -0.151 45.014 45.100 0.109 0.000 0.926 197 G HN 0.385 nan 8.290 nan 0.000 0.523 198 P HA 0.365 nan 4.420 nan 0.000 0.278 198 P C -1.449 175.985 177.300 0.223 0.000 1.266 198 P CA -0.498 62.709 63.100 0.177 0.000 0.807 198 P CB 1.401 33.173 31.700 0.120 0.000 1.094 199 F N 1.709 121.695 119.950 0.059 0.000 2.553 199 F HA 0.412 4.939 4.527 0.000 0.000 0.335 199 F C -0.978 174.860 175.800 0.064 0.000 1.148 199 F CA -0.728 57.249 58.000 -0.038 0.000 0.963 199 F CB 1.080 39.908 39.000 -0.286 0.000 1.217 199 F HN 0.169 nan 8.300 nan 0.000 0.441 200 V N 4.148 123.958 119.914 -0.174 0.000 2.769 200 V HA 0.711 4.832 4.120 0.000 0.000 0.312 200 V C -0.633 175.442 176.094 -0.032 0.000 1.058 200 V CA -0.845 61.480 62.300 0.042 0.000 0.952 200 V CB 1.993 33.929 31.823 0.188 0.000 1.019 200 V HN 0.852 nan 8.190 nan 0.000 0.445 201 M N 2.729 122.392 119.600 0.106 0.000 2.501 201 M HA 0.528 5.008 4.480 0.000 0.000 0.293 201 M C -0.939 175.288 176.300 -0.121 0.000 1.192 201 M CA -0.589 54.688 55.300 -0.038 0.000 0.886 201 M CB 2.883 35.451 32.600 -0.053 0.000 1.710 201 M HN 0.843 nan 8.290 nan 0.000 0.457 202 K N 1.266 121.379 120.400 -0.478 0.000 2.263 202 K HA 0.377 4.697 4.320 0.000 0.000 0.272 202 K C 0.188 176.590 176.600 -0.330 0.000 1.033 202 K CA -0.139 55.712 56.287 -0.727 0.000 0.884 202 K CB 1.691 33.343 32.500 -1.414 0.000 1.107 202 K HN 0.740 nan 8.250 nan 0.000 0.460 203 S N 3.606 119.244 115.700 -0.104 0.000 2.159 203 S HA -0.146 4.324 4.470 0.000 0.000 0.163 203 S C -0.281 174.255 174.600 -0.108 0.000 1.394 203 S CA 0.811 58.989 58.200 -0.038 0.000 2.434 203 S CB -0.348 62.953 63.200 0.169 0.000 0.341 203 S HN 1.047 nan 8.310 nan 0.000 0.348 204 N N 1.743 120.431 118.700 -0.020 0.000 1.982 204 N HA -0.230 4.510 4.740 0.000 0.000 0.354 204 N C -1.117 174.365 175.510 -0.047 0.000 1.170 204 N CA 0.715 53.756 53.050 -0.015 0.000 0.800 204 N CB -1.214 37.284 38.487 0.018 0.000 1.027 204 N HN 0.453 nan 8.380 nan 0.000 0.549 205 N N 1.543 120.195 118.700 -0.080 0.000 2.699 205 N HA -0.146 4.594 4.740 0.000 0.000 0.305 205 N C -0.378 175.026 175.510 -0.178 0.000 1.207 205 N CA 0.846 53.813 53.050 -0.138 0.000 1.140 205 N CB -0.133 38.306 38.487 -0.081 0.000 1.380 205 N HN 0.471 nan 8.380 nan 0.000 0.549 206 R N 0.016 120.376 120.500 -0.232 0.000 2.575 206 R HA 0.236 4.576 4.340 0.000 0.000 0.293 206 R C -0.941 175.091 176.300 -0.448 0.000 0.983 206 R CA -0.768 55.159 56.100 -0.289 0.000 0.887 206 R CB 1.108 31.226 30.300 -0.304 0.000 1.184 206 R HN 0.283 nan 8.270 nan 0.000 0.445 207 W N 2.945 124.096 121.300 -0.250 0.000 2.356 207 W HA 0.215 4.875 4.660 0.000 0.000 0.311 207 W C -0.239 176.091 176.519 -0.316 0.000 1.328 207 W CA 0.112 57.347 57.345 -0.184 0.000 1.251 207 W CB 0.328 29.714 29.460 -0.124 0.000 1.280 207 W HN 0.414 nan 8.180 nan 0.000 0.524 208 Y N 1.317 121.706 120.300 0.148 0.000 2.446 208 Y HA 0.227 4.777 4.550 0.000 0.000 0.338 208 Y C 0.270 176.263 175.900 0.155 0.000 1.055 208 Y CA -1.296 56.875 58.100 0.118 0.000 1.101 208 Y CB 1.578 40.065 38.460 0.045 0.000 1.221 208 Y HN 0.302 nan 8.280 nan 0.000 0.460 209 Q N 2.682 122.669 119.800 0.312 0.000 2.349 209 Q HA 0.210 4.550 4.340 0.000 0.000 0.254 209 Q C 0.008 176.198 176.000 0.317 0.000 0.980 209 Q CA -0.350 55.617 55.803 0.274 0.000 0.924 209 Q CB 0.603 29.479 28.738 0.230 0.000 1.209 209 Q HN 0.724 nan 8.270 nan 0.000 0.445 210 M N 1.928 121.736 119.600 0.347 0.000 2.486 210 M HA 0.311 4.791 4.480 0.000 0.000 0.264 210 M C 0.683 177.258 176.300 0.457 0.000 1.125 210 M CA 0.647 56.158 55.300 0.351 0.000 1.144 210 M CB 0.175 32.950 32.600 0.291 0.000 1.353 210 M HN 0.635 nan 8.290 nan 0.000 0.466 211 G N -0.002 109.082 108.800 0.474 0.000 2.645 211 G HA2 0.686 4.646 3.960 0.000 0.000 0.292 211 G HA3 0.686 4.646 3.960 0.000 0.000 0.292 211 G C -1.658 173.401 174.900 0.264 0.000 1.415 211 G CA -0.705 44.590 45.100 0.325 0.000 0.785 211 G HN 0.122 nan 8.290 nan 0.000 0.483 212 I N 0.230 120.915 120.570 0.192 0.000 2.545 212 I HA 0.337 4.507 4.170 0.000 0.000 0.292 212 I C -0.047 176.196 176.117 0.211 0.000 1.040 212 I CA -1.193 60.235 61.300 0.213 0.000 1.068 212 I CB 2.401 40.492 38.000 0.151 0.000 1.251 212 I HN 0.178 nan 8.210 nan 0.000 0.424 213 V N 4.602 124.670 119.914 0.257 0.000 2.434 213 V HA -0.019 4.102 4.120 0.000 0.000 0.281 213 V C 0.889 176.941 176.094 -0.070 0.000 1.005 213 V CA 0.630 62.944 62.300 0.023 0.000 1.089 213 V CB 0.534 32.433 31.823 0.126 0.000 0.978 213 V HN 0.995 nan 8.190 nan 0.000 0.474 214 S N 5.789 121.369 115.700 -0.200 0.000 2.612 214 S HA 0.285 4.755 4.470 0.000 0.000 0.193 214 S C 0.363 175.011 174.600 0.080 0.000 0.898 214 S CA 0.005 58.195 58.200 -0.017 0.000 0.872 214 S CB 0.372 63.612 63.200 0.067 0.000 0.843 214 S HN 0.854 nan 8.310 nan 0.000 0.611 215 W N 0.394 121.615 121.300 -0.132 0.000 3.335 215 W HA 0.707 5.367 4.660 0.000 0.000 0.335 215 W C -0.228 176.265 176.519 -0.043 0.000 1.164 215 W CA -0.436 56.858 57.345 -0.084 0.000 1.010 215 W CB 0.312 29.720 29.460 -0.087 0.000 1.524 215 W HN 0.687 nan 8.180 nan 0.000 0.605 216 G N 0.204 109.152 108.800 0.247 0.000 2.325 216 G HA2 0.333 4.294 3.960 0.000 0.000 0.297 216 G HA3 0.333 4.294 3.960 0.000 0.000 0.297 216 G C -2.060 172.998 174.900 0.264 0.000 1.448 216 G CA -0.951 44.197 45.100 0.081 0.000 0.838 216 G HN 0.512 nan 8.290 nan 0.000 0.579 220 c N 1.356 119.969 118.600 0.021 0.000 3.246 220 c HA 0.766 5.336 4.570 0.000 0.000 0.204 220 c C -0.154 173.946 174.090 0.017 0.000 1.879 220 c CA -0.704 55.639 56.329 0.022 0.000 1.318 220 c CB -1.431 41.096 42.510 0.028 0.000 2.288 220 c HN 0.905 nan 8.230 nan 0.000 0.530 221 R N -1.003 119.480 120.500 -0.028 0.000 4.920 221 R HA 0.099 4.439 4.340 0.000 0.000 0.241 221 R C -2.099 174.158 176.300 -0.072 0.000 0.971 221 R CA -0.581 55.499 56.100 -0.035 0.000 1.351 221 R CB -0.178 30.109 30.300 -0.021 0.000 1.208 221 R HN 0.184 nan 8.270 nan 0.000 0.653 222 D N 1.818 122.186 120.400 -0.053 0.000 2.752 222 D HA 0.082 4.723 4.640 0.000 0.000 0.225 222 D C 1.413 177.653 176.300 -0.100 0.000 1.104 222 D CA 2.928 56.890 54.000 -0.062 0.000 0.832 222 D CB 0.600 41.386 40.800 -0.024 0.000 1.161 222 D HN 0.844 nan 8.370 nan 0.000 0.505 223 G N 1.854 110.553 108.800 -0.168 0.000 2.217 223 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 223 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 223 G C 0.338 175.019 174.900 -0.365 0.000 0.990 223 G CA 0.070 45.063 45.100 -0.178 0.000 0.627 223 G HN 0.449 nan 8.290 nan 0.000 0.522 224 K N -0.288 119.824 120.400 -0.481 0.000 2.221 224 K HA 0.786 5.106 4.320 0.000 0.000 0.243 224 K C -0.829 175.267 176.600 -0.840 0.000 0.968 224 K CA -0.587 55.429 56.287 -0.451 0.000 0.846 224 K CB 1.646 34.056 32.500 -0.150 0.000 1.141 224 K HN 0.238 nan 8.250 nan 0.000 0.434 225 Y N -1.571 118.728 120.300 -0.001 0.000 2.609 225 Y HA 0.464 5.014 4.550 0.000 0.000 0.342 225 Y C 0.749 176.520 175.900 -0.216 0.000 1.058 225 Y CA -1.226 56.805 58.100 -0.115 0.000 1.055 225 Y CB 1.590 39.916 38.460 -0.223 0.000 1.292 225 Y HN 0.671 nan 8.280 nan 0.000 0.476 226 G N 0.630 109.367 108.800 -0.104 0.000 2.395 226 G HA2 0.477 4.437 3.960 0.000 0.000 0.283 226 G HA3 0.477 4.437 3.960 0.000 0.000 0.283 226 G C -1.551 172.890 174.900 -0.764 0.000 1.178 226 G CA -0.214 44.684 45.100 -0.337 0.000 0.837 226 G HN 0.317 nan 8.290 nan 0.000 0.518 227 F N 0.824 120.174 119.950 -1.000 0.000 2.420 227 F HA 0.485 5.012 4.527 0.000 0.000 0.342 227 F C -0.422 174.670 175.800 -1.180 0.000 1.113 227 F CA -0.289 57.069 58.000 -1.071 0.000 1.059 227 F CB 1.781 39.841 39.000 -1.567 0.000 1.128 227 F HN 0.322 nan 8.300 nan 0.000 0.475 228 Y N 0.738 120.616 120.300 -0.704 0.000 2.376 228 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 228 Y C 0.316 175.816 175.900 -0.666 0.000 0.965 228 Y CA -1.345 56.260 58.100 -0.826 0.000 1.078 228 Y CB 1.580 39.127 38.460 -1.521 0.000 1.193 228 Y HN 0.463 nan 8.280 nan 0.000 0.452 229 T N 2.819 117.282 114.554 -0.151 0.000 2.934 229 T HA -0.097 4.254 4.350 0.000 0.000 0.306 229 T C -0.104 174.653 174.700 0.094 0.000 1.042 229 T CA 0.129 62.244 62.100 0.025 0.000 1.145 229 T CB -0.028 68.892 68.868 0.086 0.000 0.982 229 T HN 0.482 nan 8.240 nan 0.000 0.544 230 H N 3.727 122.892 119.070 0.158 0.000 3.008 230 H HA 0.212 4.768 4.556 0.000 0.000 0.268 230 H C 1.110 176.606 175.328 0.279 0.000 1.323 230 H CA -0.676 55.577 56.048 0.342 0.000 1.401 230 H CB -0.122 29.846 29.762 0.343 0.000 1.556 230 H HN 0.413 nan 8.280 nan 0.000 0.502 231 V N 5.359 125.555 119.914 0.469 0.000 2.317 231 V HA -0.321 3.800 4.120 0.000 0.000 0.251 231 V C 2.165 178.493 176.094 0.390 0.000 1.065 231 V CA 2.013 64.540 62.300 0.378 0.000 1.049 231 V CB -0.836 31.192 31.823 0.341 0.000 0.651 231 V HN 0.558 nan 8.190 nan 0.000 0.450 232 F N 1.071 121.241 119.950 0.365 0.000 2.146 232 F HA -0.124 4.404 4.527 0.000 0.000 0.298 232 F C 2.525 178.397 175.800 0.121 0.000 1.096 232 F CA 1.486 59.625 58.000 0.233 0.000 1.275 232 F CB -0.276 38.863 39.000 0.231 0.000 1.008 232 F HN 0.009 nan 8.300 nan 0.000 0.480 233 R N 0.641 121.115 120.500 -0.044 0.000 2.105 233 R HA -0.062 4.278 4.340 0.000 0.000 0.239 233 R C 1.843 178.076 176.300 -0.112 0.000 1.135 233 R CA 1.249 57.236 56.100 -0.188 0.000 0.967 233 R CB -1.391 28.814 30.300 -0.158 0.000 0.861 233 R HN 0.363 nan 8.270 nan 0.000 0.442 234 L N 0.885 122.116 121.223 0.014 0.000 2.728 234 L HA 0.211 4.551 4.340 0.000 0.000 0.235 234 L C 2.005 178.959 176.870 0.141 0.000 1.197 234 L CA -0.076 54.816 54.840 0.087 0.000 0.992 234 L CB -0.046 42.083 42.059 0.117 0.000 1.263 234 L HN 0.048 nan 8.230 nan 0.000 0.484 235 K N 1.477 121.877 120.400 0.000 0.000 2.057 235 K HA -0.145 4.175 4.320 0.000 0.000 0.206 235 K C 2.164 178.783 176.600 0.031 0.000 1.050 235 K CA 1.016 57.315 56.287 0.020 0.000 0.935 235 K CB 0.239 32.685 32.500 -0.090 0.000 0.715 235 K HN 0.255 nan 8.250 nan 0.000 0.439 236 K N -0.083 120.310 120.400 -0.011 0.000 2.209 236 K HA -0.203 4.118 4.320 0.000 0.000 0.204 236 K C 1.858 178.502 176.600 0.074 0.000 1.048 236 K CA 1.185 57.479 56.287 0.012 0.000 0.940 236 K CB -0.828 31.666 32.500 -0.011 0.000 0.729 236 K HN 0.333 nan 8.250 nan 0.000 0.451 237 W N 2.608 123.891 121.300 -0.029 0.000 2.379 237 W HA 0.028 4.688 4.660 0.001 0.000 0.307 237 W C 1.850 178.372 176.519 0.004 0.000 1.200 237 W CA 1.113 58.453 57.345 -0.009 0.000 1.297 237 W CB -0.187 29.271 29.460 -0.002 0.000 1.140 237 W HN -0.084 nan 8.180 nan 0.000 0.507 238 I N 0.970 121.550 120.570 0.016 0.000 2.399 238 I HA -0.339 3.831 4.170 0.000 0.000 0.254 238 I C 2.237 178.213 176.117 -0.235 0.000 1.146 238 I CA 1.308 62.494 61.300 -0.190 0.000 1.412 238 I CB -0.781 37.252 38.000 0.056 0.000 1.076 238 I HN 0.129 nan 8.210 nan 0.000 0.432 239 Q N 1.596 121.310 119.800 -0.142 0.000 1.967 239 Q HA -0.203 4.138 4.340 0.000 0.000 0.202 239 Q C 2.261 178.160 176.000 -0.168 0.000 0.985 239 Q CA 1.962 57.697 55.803 -0.112 0.000 0.839 239 Q CB -0.270 28.435 28.738 -0.056 0.000 0.906 239 Q HN 0.542 nan 8.270 nan 0.000 0.423 240 K N -0.141 120.138 120.400 -0.202 0.000 2.063 240 K HA -0.106 4.215 4.320 0.000 0.000 0.208 240 K C 1.509 177.942 176.600 -0.278 0.000 1.048 240 K CA 1.865 58.033 56.287 -0.198 0.000 0.928 240 K CB -0.519 31.888 32.500 -0.155 0.000 0.713 240 K HN 0.260 nan 8.250 nan 0.000 0.442 241 V N -1.754 117.858 119.914 -0.504 0.000 3.620 241 V HA 0.171 4.291 4.120 0.000 0.000 0.286 241 V C 1.593 177.488 176.094 -0.332 0.000 1.288 241 V CA 0.403 62.403 62.300 -0.499 0.000 1.178 241 V CB -0.570 30.713 31.823 -0.900 0.000 0.986 241 V HN 0.293 nan 8.190 nan 0.000 0.431 242 I N -0.627 119.797 120.570 -0.243 0.000 4.032 242 I HA 0.359 4.529 4.170 0.000 0.000 0.313 242 I C 0.566 176.627 176.117 -0.093 0.000 1.272 242 I CA 0.460 61.672 61.300 -0.147 0.000 1.307 242 I CB 0.974 38.905 38.000 -0.114 0.000 1.155 242 I HN 0.432 nan 8.210 nan 0.000 0.431 243 D N 0.000 120.345 120.400 -0.091 0.000 6.856 243 D HA 0.000 4.640 4.640 0.000 0.000 0.175 243 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 243 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683