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 2o6v_1_C DATA FIRST_RESID 201 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 201 M HA 0.000 nan 4.480 nan 0.000 0.000 201 M C 0.000 176.218 176.300 -0.137 0.000 0.000 201 M CA 0.000 55.243 55.300 -0.094 0.000 0.000 201 M CB 0.000 32.544 32.600 -0.094 0.000 0.000 202 Q N 3.406 123.098 119.800 -0.181 0.000 2.331 202 Q HA 0.710 5.050 4.340 -0.000 0.000 0.257 202 Q C -0.364 175.351 176.000 -0.476 0.000 0.957 202 Q CA -0.446 55.182 55.803 -0.291 0.000 0.923 202 Q CB 1.436 30.008 28.738 -0.276 0.000 1.212 202 Q HN 0.644 nan 8.270 nan 0.000 0.443 203 I N -2.235 118.051 120.570 -0.474 0.000 3.100 203 I HA 0.799 4.969 4.170 -0.000 0.000 0.312 203 I C -0.651 175.083 176.117 -0.639 0.000 1.063 203 I CA -1.519 59.481 61.300 -0.500 0.000 1.031 203 I CB 1.893 39.753 38.000 -0.232 0.000 1.243 203 I HN 0.486 nan 8.210 nan 0.000 0.483 204 F N 1.901 121.826 119.950 -0.041 0.000 2.493 204 F HA 0.566 5.093 4.527 -0.000 0.000 0.329 204 F C -0.436 175.317 175.800 -0.078 0.000 1.126 204 F CA -1.034 56.936 58.000 -0.051 0.000 0.937 204 F CB 2.135 41.107 39.000 -0.047 0.000 1.146 204 F HN 0.080 nan 8.300 nan 0.000 0.442 205 V N 4.109 124.084 119.914 0.103 0.000 2.347 205 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 205 V C -0.283 175.810 176.094 -0.002 0.000 1.021 205 V CA -0.878 61.431 62.300 0.015 0.000 0.847 205 V CB 1.384 33.213 31.823 0.011 0.000 0.990 205 V HN 0.657 nan 8.190 nan 0.000 0.444 206 K N 2.688 123.029 120.400 -0.098 0.000 2.270 206 K HA 0.597 4.917 4.320 -0.000 0.000 0.255 206 K C 0.174 176.799 176.600 0.042 0.000 0.936 206 K CA -0.589 55.659 56.287 -0.065 0.000 0.809 206 K CB 2.247 34.661 32.500 -0.144 0.000 1.131 206 K HN 0.815 nan 8.250 nan 0.000 0.427 207 T N -0.907 113.692 114.554 0.075 0.000 2.849 207 T HA 0.233 4.583 4.350 -0.000 0.000 0.284 207 T C 1.236 176.020 174.700 0.140 0.000 1.004 207 T CA -0.699 61.461 62.100 0.099 0.000 1.021 207 T CB 0.466 69.368 68.868 0.056 0.000 1.013 207 T HN 0.463 nan 8.240 nan 0.000 0.527 208 L N 0.986 122.273 121.223 0.106 0.000 2.552 208 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 208 L C 2.234 179.129 176.870 0.042 0.000 1.146 208 L CA 0.779 55.660 54.840 0.069 0.000 0.858 208 L CB -0.605 41.465 42.059 0.019 0.000 0.969 208 L HN 0.957 nan 8.230 nan 0.000 0.451 209 T N -4.197 110.382 114.554 0.041 0.000 3.186 209 T HA 0.349 4.699 4.350 -0.000 0.000 0.257 209 T C 1.285 175.999 174.700 0.023 0.000 1.029 209 T CA 0.329 62.444 62.100 0.025 0.000 0.916 209 T CB 0.683 69.563 68.868 0.019 0.000 1.041 209 T HN 0.383 nan 8.240 nan 0.000 0.562 210 G N 1.403 110.222 108.800 0.032 0.000 2.175 210 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 210 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 210 G C -0.099 174.809 174.900 0.013 0.000 0.982 210 G CA -0.006 45.106 45.100 0.020 0.000 0.641 210 G HN 0.775 nan 8.290 nan 0.000 0.527 211 K N 1.206 121.618 120.400 0.020 0.000 2.211 211 K HA 0.570 4.890 4.320 -0.000 0.000 0.275 211 K C -0.568 176.040 176.600 0.013 0.000 1.024 211 K CA -0.177 56.118 56.287 0.014 0.000 0.887 211 K CB 0.653 33.164 32.500 0.018 0.000 1.084 211 K HN 0.051 nan 8.250 nan 0.000 0.463 212 T N 5.071 119.627 114.554 0.005 0.000 2.823 212 T HA 0.392 4.741 4.350 -0.000 0.000 0.279 212 T C -0.512 174.215 174.700 0.045 0.000 0.998 212 T CA -0.670 61.437 62.100 0.010 0.000 0.994 212 T CB 0.764 69.609 68.868 -0.038 0.000 0.960 212 T HN 0.646 nan 8.240 nan 0.000 0.448 213 I N 2.402 123.018 120.570 0.077 0.000 2.439 213 I HA 0.510 4.679 4.170 -0.000 0.000 0.285 213 I C -0.166 176.033 176.117 0.137 0.000 1.021 213 I CA -0.404 60.946 61.300 0.082 0.000 1.091 213 I CB 1.653 39.681 38.000 0.046 0.000 1.242 213 I HN 0.549 nan 8.210 nan 0.000 0.439 214 T N 7.399 122.047 114.554 0.157 0.000 2.913 214 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 214 T C -0.671 174.029 174.700 0.001 0.000 1.008 214 T CA -0.209 61.973 62.100 0.136 0.000 1.067 214 T CB 0.641 69.629 68.868 0.199 0.000 0.996 214 T HN 0.570 nan 8.240 nan 0.000 0.513 215 L N 2.823 123.989 121.223 -0.095 0.000 2.513 215 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 215 L C -0.452 176.345 176.870 -0.121 0.000 0.945 215 L CA -0.990 53.800 54.840 -0.083 0.000 0.848 215 L CB 2.360 44.380 42.059 -0.065 0.000 1.334 215 L HN 0.535 nan 8.230 nan 0.000 0.407 216 E N 2.352 122.501 120.200 -0.085 0.000 2.249 216 E HA 0.622 4.972 4.350 -0.000 0.000 0.280 216 E C -0.727 175.829 176.600 -0.074 0.000 1.016 216 E CA -0.061 56.288 56.400 -0.085 0.000 0.830 216 E CB 2.287 31.951 29.700 -0.059 0.000 1.081 216 E HN 0.438 nan 8.360 nan 0.000 0.395 217 V N -0.078 119.788 119.914 -0.079 0.000 3.096 217 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 217 V C -0.812 175.245 176.094 -0.061 0.000 1.438 217 V CA -0.924 61.336 62.300 -0.067 0.000 1.042 217 V CB 2.435 34.212 31.823 -0.076 0.000 1.069 217 V HN 0.432 nan 8.190 nan 0.000 0.470 218 E N -0.241 119.927 120.200 -0.053 0.000 2.383 218 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 218 E C -2.491 174.081 176.600 -0.047 0.000 0.918 218 E CA -1.853 54.519 56.400 -0.047 0.000 0.764 218 E CB 2.430 32.108 29.700 -0.037 0.000 1.252 218 E HN 0.464 nan 8.360 nan 0.000 0.449 219 P HA -0.162 nan 4.420 nan 0.000 0.216 219 P C 1.302 178.577 177.300 -0.042 0.000 1.150 219 P CA 1.514 64.588 63.100 -0.044 0.000 0.843 219 P CB 0.386 32.064 31.700 -0.037 0.000 0.787 220 S N -1.411 114.267 115.700 -0.036 0.000 2.489 220 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 220 S C 0.611 175.192 174.600 -0.032 0.000 0.995 220 S CA 0.144 58.324 58.200 -0.034 0.000 0.934 220 S CB -1.065 62.118 63.200 -0.028 0.000 0.771 220 S HN 0.046 nan 8.310 nan 0.000 0.522 221 D N 2.589 122.970 120.400 -0.032 0.000 2.487 221 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 221 D C 0.370 176.656 176.300 -0.022 0.000 1.154 221 D CA 0.604 54.587 54.000 -0.028 0.000 0.876 221 D CB 0.993 41.773 40.800 -0.033 0.000 1.161 221 D HN 0.246 nan 8.370 nan 0.000 0.478 222 T N 1.914 116.459 114.554 -0.015 0.000 2.788 222 T HA 0.117 4.466 4.350 -0.000 0.000 0.280 222 T C 1.996 176.701 174.700 0.009 0.000 0.984 222 T CA -0.931 61.166 62.100 -0.005 0.000 0.972 222 T CB 0.582 69.447 68.868 -0.005 0.000 1.039 222 T HN 0.128 nan 8.240 nan 0.000 0.530 223 I N 1.420 122.009 120.570 0.031 0.000 2.142 223 I HA -0.103 4.067 4.170 -0.000 0.000 0.240 223 I C 2.387 178.517 176.117 0.021 0.000 1.078 223 I CA 1.694 63.019 61.300 0.042 0.000 1.343 223 I CB -1.633 36.413 38.000 0.075 0.000 1.046 223 I HN 0.730 nan 8.210 nan 0.000 0.405 224 E N 0.959 121.170 120.200 0.019 0.000 2.219 224 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 224 E C 1.831 178.433 176.600 0.004 0.000 0.998 224 E CA 1.301 57.708 56.400 0.012 0.000 0.818 224 E CB -0.551 29.156 29.700 0.010 0.000 0.741 224 E HN 0.610 nan 8.360 nan 0.000 0.477 225 N N -0.002 118.698 118.700 0.000 0.000 2.171 225 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 225 N C 1.647 177.152 175.510 -0.009 0.000 1.021 225 N CA 1.020 54.067 53.050 -0.006 0.000 0.854 225 N CB 0.064 38.545 38.487 -0.010 0.000 0.994 225 N HN -0.019 nan 8.380 nan 0.000 0.426 226 V N 1.940 121.849 119.914 -0.009 0.000 2.343 226 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 226 V C 2.038 178.128 176.094 -0.008 0.000 1.051 226 V CA 1.612 63.903 62.300 -0.015 0.000 1.036 226 V CB -0.386 31.427 31.823 -0.018 0.000 0.654 226 V HN 0.266 nan 8.190 nan 0.000 0.451 227 K N 0.139 120.538 120.400 -0.001 0.000 2.148 227 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 227 K C 2.278 178.878 176.600 0.002 0.000 1.050 227 K CA 1.271 57.560 56.287 0.003 0.000 0.942 227 K CB -0.321 32.184 32.500 0.008 0.000 0.724 227 K HN 0.491 nan 8.250 nan 0.000 0.446 228 A N 1.876 124.695 122.820 -0.001 0.000 1.873 228 A HA -0.164 4.155 4.320 -0.000 0.000 0.215 228 A C 1.856 179.438 177.584 -0.003 0.000 1.186 228 A CA 1.369 53.405 52.037 -0.002 0.000 0.616 228 A CB -0.216 18.782 19.000 -0.003 0.000 0.823 228 A HN 0.152 nan 8.150 nan 0.000 0.442 229 K N -0.458 119.937 120.400 -0.007 0.000 2.147 229 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 229 K C 1.732 178.329 176.600 -0.005 0.000 1.049 229 K CA 1.295 57.576 56.287 -0.009 0.000 0.936 229 K CB -0.317 32.173 32.500 -0.016 0.000 0.722 229 K HN 0.531 nan 8.250 nan 0.000 0.446 230 I N 1.098 121.666 120.570 -0.003 0.000 2.252 230 I HA -0.304 3.865 4.170 -0.000 0.000 0.245 230 I C 2.815 178.934 176.117 0.004 0.000 1.102 230 I CA 1.190 62.491 61.300 0.002 0.000 1.385 230 I CB -0.217 37.785 38.000 0.004 0.000 1.064 230 I HN 0.293 nan 8.210 nan 0.000 0.414 231 Q N 1.044 120.846 119.800 0.003 0.000 2.030 231 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 231 Q C 1.757 177.759 176.000 0.003 0.000 0.986 231 Q CA 2.085 57.891 55.803 0.004 0.000 0.843 231 Q CB -0.011 28.729 28.738 0.003 0.000 0.904 231 Q HN 0.422 nan 8.270 nan 0.000 0.420 232 D N 0.192 120.592 120.400 0.001 0.000 2.158 232 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 232 D C 1.747 178.048 176.300 0.002 0.000 0.995 232 D CA 1.339 55.339 54.000 0.001 0.000 0.846 232 D CB -0.026 40.773 40.800 -0.002 0.000 0.941 232 D HN 0.179 nan 8.370 nan 0.000 0.456 233 K N 0.271 120.673 120.400 0.003 0.000 2.005 233 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 233 K C 1.641 178.246 176.600 0.008 0.000 1.044 233 K CA 0.987 57.277 56.287 0.006 0.000 0.942 233 K CB 0.328 32.832 32.500 0.007 0.000 0.727 233 K HN -0.125 nan 8.250 nan 0.000 0.439 234 E N -1.469 118.737 120.200 0.009 0.000 2.476 234 E HA 0.151 4.501 4.350 -0.000 0.000 0.199 234 E C 0.896 177.501 176.600 0.008 0.000 1.021 234 E CA 0.697 57.103 56.400 0.010 0.000 0.907 234 E CB 1.273 30.981 29.700 0.012 0.000 0.974 234 E HN 0.546 nan 8.360 nan 0.000 0.489 235 G N 1.982 110.786 108.800 0.007 0.000 2.205 235 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.261 235 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.261 235 G C 0.481 175.386 174.900 0.007 0.000 0.980 235 G CA 0.272 45.376 45.100 0.006 0.000 0.632 235 G HN 0.294 nan 8.290 nan 0.000 0.533 236 I N 3.917 124.491 120.570 0.008 0.000 2.664 236 I HA 0.171 4.340 4.170 -0.000 0.000 0.284 236 I C -1.207 174.915 176.117 0.008 0.000 1.154 236 I CA -1.477 59.828 61.300 0.009 0.000 1.402 236 I CB 0.396 38.403 38.000 0.011 0.000 1.395 236 I HN 0.004 nan 8.210 nan 0.000 0.545 237 P HA 0.035 nan 4.420 nan 0.000 0.264 237 P C -2.265 175.040 177.300 0.009 0.000 1.193 237 P CA -1.109 61.995 63.100 0.007 0.000 0.763 237 P CB 0.322 32.026 31.700 0.007 0.000 0.810 238 P HA -0.218 nan 4.420 nan 0.000 0.216 238 P C 1.213 178.519 177.300 0.011 0.000 1.153 238 P CA 1.742 64.847 63.100 0.009 0.000 0.858 238 P CB -0.230 31.474 31.700 0.008 0.000 0.789 239 D N -0.710 119.696 120.400 0.010 0.000 2.310 239 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 239 D C 1.792 178.099 176.300 0.012 0.000 0.965 239 D CA 0.758 54.764 54.000 0.011 0.000 0.879 239 D CB -0.562 40.244 40.800 0.009 0.000 0.921 239 D HN 0.288 nan 8.370 nan 0.000 0.510 240 Q N 0.349 120.156 119.800 0.011 0.000 2.432 240 Q HA -0.031 4.308 4.340 -0.000 0.000 0.205 240 Q C 0.486 176.495 176.000 0.014 0.000 0.945 240 Q CA 0.153 55.964 55.803 0.012 0.000 0.924 240 Q CB 0.273 29.017 28.738 0.011 0.000 1.016 240 Q HN 0.469 nan 8.270 nan 0.000 0.503 241 Q N 0.059 119.868 119.800 0.015 0.000 2.235 241 Q HA 0.492 4.831 4.340 -0.000 0.000 0.256 241 Q C -0.812 175.201 176.000 0.021 0.000 0.951 241 Q CA -0.916 54.898 55.803 0.019 0.000 0.890 241 Q CB 1.386 30.135 28.738 0.018 0.000 1.279 241 Q HN -0.124 nan 8.270 nan 0.000 0.444 242 R N 2.379 122.894 120.500 0.024 0.000 2.435 242 R HA 0.452 4.791 4.340 -0.000 0.000 0.308 242 R C -0.870 175.449 176.300 0.032 0.000 0.975 242 R CA -0.516 55.599 56.100 0.025 0.000 0.867 242 R CB 1.069 31.382 30.300 0.023 0.000 1.171 242 R HN 0.695 nan 8.270 nan 0.000 0.470 243 L N 4.503 125.742 121.223 0.028 0.000 2.350 243 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 243 L C 0.326 177.218 176.870 0.037 0.000 1.099 243 L CA -0.444 54.416 54.840 0.033 0.000 0.808 243 L CB 0.845 42.914 42.059 0.016 0.000 1.149 243 L HN 0.386 nan 8.230 nan 0.000 0.442 244 I N 2.641 123.259 120.570 0.080 0.000 2.509 244 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 244 I C -1.029 175.206 176.117 0.197 0.000 1.020 244 I CA -0.482 60.877 61.300 0.099 0.000 1.088 244 I CB 2.198 40.262 38.000 0.108 0.000 1.267 244 I HN 0.350 nan 8.210 nan 0.000 0.430 245 F N 4.697 124.604 119.950 -0.072 0.000 2.635 245 F HA 0.592 5.119 4.527 -0.000 0.000 0.314 245 F C 0.255 176.008 175.800 -0.079 0.000 1.119 245 F CA -0.355 57.603 58.000 -0.071 0.000 1.000 245 F CB 1.852 40.756 39.000 -0.160 0.000 1.278 245 F HN 0.637 nan 8.300 nan 0.000 0.446 246 A N 3.214 125.588 122.820 -0.744 0.000 2.822 246 A HA 0.180 4.500 4.320 -0.000 0.000 0.287 246 A C 1.717 179.168 177.584 -0.221 0.000 1.479 246 A CA 1.695 53.433 52.037 -0.497 0.000 0.779 246 A CB -2.227 16.519 19.000 -0.424 0.000 1.022 246 A HN 2.814 nan 8.150 nan 0.000 0.532 247 G N -1.785 106.916 108.800 -0.164 0.000 2.189 247 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.267 247 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.267 247 G C 0.030 174.890 174.900 -0.067 0.000 0.975 247 G CA 1.635 46.674 45.100 -0.101 0.000 0.644 247 G HN 2.260 nan 8.290 nan 0.000 0.537 248 K N -0.754 119.609 120.400 -0.062 0.000 2.482 248 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 248 K C -0.239 176.342 176.600 -0.032 0.000 0.969 248 K CA -1.106 55.158 56.287 -0.038 0.000 0.842 248 K CB 1.522 34.003 32.500 -0.031 0.000 1.359 248 K HN 0.088 nan 8.250 nan 0.000 0.441 249 Q N 1.287 121.076 119.800 -0.017 0.000 2.361 249 Q HA 0.144 4.484 4.340 -0.000 0.000 0.276 249 Q C -0.770 175.207 176.000 -0.037 0.000 1.022 249 Q CA -0.054 55.743 55.803 -0.011 0.000 0.898 249 Q CB 0.597 29.340 28.738 0.007 0.000 1.246 249 Q HN 0.422 nan 8.270 nan 0.000 0.410 250 L N 3.307 124.499 121.223 -0.052 0.000 2.265 250 L HA 0.271 4.611 4.340 -0.000 0.000 0.288 250 L C 0.307 177.224 176.870 0.078 0.000 1.058 250 L CA -0.293 54.503 54.840 -0.075 0.000 0.809 250 L CB 0.897 42.873 42.059 -0.140 0.000 1.179 250 L HN 0.607 nan 8.230 nan 0.000 0.429 251 E N 1.576 121.880 120.200 0.175 0.000 2.404 251 E HA 0.023 4.373 4.350 -0.000 0.000 0.261 251 E C -0.751 175.923 176.600 0.124 0.000 1.074 251 E CA -0.431 56.053 56.400 0.140 0.000 0.917 251 E CB 0.722 30.506 29.700 0.141 0.000 0.965 251 E HN 0.503 nan 8.360 nan 0.000 0.433 252 D N 1.159 121.604 120.400 0.075 0.000 2.401 252 D HA 0.298 4.938 4.640 -0.000 0.000 0.254 252 D C 0.852 177.178 176.300 0.043 0.000 1.192 252 D CA 0.604 54.636 54.000 0.054 0.000 0.885 252 D CB 0.794 41.616 40.800 0.036 0.000 1.147 252 D HN 0.640 nan 8.370 nan 0.000 0.478 253 G N 1.959 110.780 108.800 0.035 0.000 2.352 253 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.204 253 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.204 253 G C 0.394 175.291 174.900 -0.005 0.000 1.004 253 G CA -0.695 44.413 45.100 0.013 0.000 0.648 253 G HN 0.423 nan 8.290 nan 0.000 0.491 254 R N 1.662 122.160 120.500 -0.003 0.000 2.582 254 R HA 0.542 4.881 4.340 -0.000 0.000 0.271 254 R C 0.885 177.153 176.300 -0.054 0.000 1.078 254 R CA 0.554 56.605 56.100 -0.081 0.000 1.127 254 R CB 0.622 30.799 30.300 -0.203 0.000 1.038 254 R HN 0.548 nan 8.270 nan 0.000 0.500 255 T N -2.219 112.276 114.554 -0.098 0.000 2.897 255 T HA 0.278 4.628 4.350 -0.000 0.000 0.278 255 T C 1.765 176.437 174.700 -0.047 0.000 0.981 255 T CA -0.838 61.229 62.100 -0.055 0.000 0.973 255 T CB 0.638 69.471 68.868 -0.058 0.000 1.092 255 T HN 0.455 nan 8.240 nan 0.000 0.543 256 L N 0.960 122.170 121.223 -0.022 0.000 2.131 256 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 256 L C 3.171 180.017 176.870 -0.040 0.000 1.092 256 L CA 1.574 56.403 54.840 -0.018 0.000 0.759 256 L CB -0.803 41.218 42.059 -0.063 0.000 0.903 256 L HN 0.941 nan 8.230 nan 0.000 0.435 257 S N -1.108 114.558 115.700 -0.058 0.000 2.419 257 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 257 S C 1.459 176.013 174.600 -0.077 0.000 1.016 257 S CA 1.178 59.345 58.200 -0.055 0.000 0.974 257 S CB -0.388 62.781 63.200 -0.051 0.000 0.786 257 S HN 0.381 nan 8.310 nan 0.000 0.492 258 D N 0.508 120.811 120.400 -0.162 0.000 2.310 258 D HA -0.014 4.625 4.640 -0.000 0.000 0.212 258 D C 0.694 176.813 176.300 -0.301 0.000 0.965 258 D CA 0.956 54.792 54.000 -0.273 0.000 0.879 258 D CB -0.258 40.283 40.800 -0.432 0.000 0.921 258 D HN 0.675 nan 8.370 nan 0.000 0.510 259 Y N -0.186 120.110 120.300 -0.006 0.000 2.507 259 Y HA 0.157 4.707 4.550 -0.000 0.000 0.254 259 Y C 0.826 176.767 175.900 0.069 0.000 1.171 259 Y CA -0.413 57.716 58.100 0.049 0.000 1.238 259 Y CB 0.135 38.603 38.460 0.014 0.000 1.148 259 Y HN -0.122 nan 8.280 nan 0.000 0.525 260 N N 0.979 119.750 118.700 0.119 0.000 2.741 260 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 260 N C -0.570 174.972 175.510 0.054 0.000 1.112 260 N CA -0.089 53.016 53.050 0.092 0.000 0.750 260 N CB -0.917 37.654 38.487 0.140 0.000 1.119 260 N HN 0.304 nan 8.380 nan 0.000 0.561 261 I N 1.742 122.266 120.570 -0.077 0.000 2.587 261 I HA -0.033 4.136 4.170 -0.000 0.000 0.284 261 I C 0.988 177.039 176.117 -0.110 0.000 1.134 261 I CA 0.774 61.922 61.300 -0.254 0.000 1.410 261 I CB 0.789 38.517 38.000 -0.454 0.000 1.392 261 I HN 0.215 nan 8.210 nan 0.000 0.545 262 Q N 4.679 124.443 119.800 -0.061 0.000 2.962 262 Q HA 0.354 4.694 4.340 -0.000 0.000 0.282 262 Q C -0.452 175.519 176.000 -0.048 0.000 1.058 262 Q CA -1.191 54.591 55.803 -0.036 0.000 0.854 262 Q CB 1.305 30.046 28.738 0.005 0.000 1.441 262 Q HN 0.414 nan 8.270 nan 0.000 0.497 263 K N 1.210 121.585 120.400 -0.040 0.000 2.466 263 K HA -0.138 4.181 4.320 -0.000 0.000 0.278 263 K C -0.738 175.835 176.600 -0.045 0.000 1.048 263 K CA 0.879 57.131 56.287 -0.059 0.000 1.088 263 K CB 0.019 32.496 32.500 -0.038 0.000 0.884 263 K HN 0.578 nan 8.250 nan 0.000 0.478 264 E N 0.956 121.085 120.200 -0.119 0.000 2.868 264 E HA -0.195 4.155 4.350 -0.000 0.000 0.278 264 E C -0.841 175.802 176.600 0.073 0.000 1.009 264 E CA 0.487 56.843 56.400 -0.073 0.000 0.856 264 E CB -1.260 28.489 29.700 0.081 0.000 1.428 264 E HN 0.628 nan 8.360 nan 0.000 0.423 265 S N 0.065 115.775 115.700 0.017 0.000 2.614 265 S HA 0.354 4.824 4.470 -0.000 0.000 0.265 265 S C 0.293 174.977 174.600 0.140 0.000 1.303 265 S CA -0.137 58.125 58.200 0.103 0.000 1.000 265 S CB 1.387 64.597 63.200 0.018 0.000 0.935 265 S HN 0.167 nan 8.310 nan 0.000 0.551 266 T N 2.687 117.370 114.554 0.216 0.000 2.792 266 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 266 T C -0.718 174.071 174.700 0.147 0.000 0.990 266 T CA -0.441 61.752 62.100 0.155 0.000 0.960 266 T CB 0.370 69.298 68.868 0.101 0.000 0.939 266 T HN 0.321 nan 8.240 nan 0.000 0.439 267 L N 3.627 124.865 121.223 0.026 0.000 2.346 267 L HA 0.511 4.851 4.340 -0.000 0.000 0.276 267 L C 0.140 176.952 176.870 -0.097 0.000 1.006 267 L CA -1.098 53.774 54.840 0.054 0.000 0.817 267 L CB 1.410 43.476 42.059 0.012 0.000 1.272 267 L HN 0.550 nan 8.230 nan 0.000 0.421 268 H N 2.981 122.107 119.070 0.095 0.000 2.472 268 H HA 0.424 4.979 4.556 -0.000 0.000 0.335 268 H C -0.844 174.508 175.328 0.041 0.000 1.136 268 H CA -0.573 55.510 56.048 0.058 0.000 1.264 268 H CB 2.818 32.604 29.762 0.040 0.000 1.486 268 H HN 0.235 nan 8.280 nan 0.000 0.517 269 L N 3.076 124.379 121.223 0.133 0.000 2.341 269 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 269 L C -1.247 175.669 176.870 0.077 0.000 1.005 269 L CA -0.501 54.388 54.840 0.081 0.000 0.818 269 L CB 1.536 43.625 42.059 0.050 0.000 1.259 269 L HN 0.322 nan 8.230 nan 0.000 0.418 270 V N 5.355 125.302 119.914 0.055 0.000 2.888 270 V HA 0.463 4.582 4.120 -0.000 0.000 0.309 270 V C -0.527 175.584 176.094 0.029 0.000 1.114 270 V CA -0.690 61.634 62.300 0.040 0.000 0.940 270 V CB 2.313 34.156 31.823 0.033 0.000 1.021 270 V HN 0.661 nan 8.190 nan 0.000 0.426 271 L N 3.578 124.815 121.223 0.023 0.000 2.292 271 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 271 L C 0.321 177.200 176.870 0.014 0.000 1.065 271 L CA -0.406 54.445 54.840 0.018 0.000 0.806 271 L CB 0.908 42.977 42.059 0.016 0.000 1.175 271 L HN 0.552 nan 8.230 nan 0.000 0.431 272 R N 2.733 123.241 120.500 0.013 0.000 2.234 272 R HA 0.201 4.540 4.340 -0.000 0.000 0.324 272 R C 1.193 177.499 176.300 0.009 0.000 1.054 272 R CA -0.327 55.780 56.100 0.011 0.000 0.912 272 R CB 0.904 31.211 30.300 0.012 0.000 1.030 272 R HN 0.760 nan 8.270 nan 0.000 0.455 273 L N 5.292 126.520 121.223 0.008 0.000 2.109 273 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 273 L C 2.091 178.964 176.870 0.006 0.000 1.086 273 L CA 0.729 55.573 54.840 0.007 0.000 0.760 273 L CB -0.411 41.651 42.059 0.006 0.000 0.910 273 L HN 0.642 nan 8.230 nan 0.000 0.437 274 R N 1.385 121.888 120.500 0.006 0.000 2.153 274 R HA -0.151 4.189 4.340 -0.000 0.000 0.252 274 R C 1.433 177.737 176.300 0.006 0.000 1.158 274 R CA 1.786 57.889 56.100 0.006 0.000 0.975 274 R CB -1.006 29.297 30.300 0.006 0.000 0.871 274 R HN 0.542 nan 8.270 nan 0.000 0.450 275 G N -0.369 108.436 108.800 0.007 0.000 4.596 275 G HA2 0.430 4.390 3.960 -0.000 0.000 0.276 275 G HA3 0.430 4.390 3.960 -0.000 0.000 0.276 275 G C -0.225 174.679 174.900 0.007 0.000 1.013 275 G CA 0.098 45.202 45.100 0.007 0.000 0.778 275 G HN 0.641 nan 8.290 nan 0.000 0.389 276 G N 0.000 108.805 108.800 0.008 0.000 5.446 276 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 276 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 276 G CA 0.000 45.105 45.100 0.008 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925