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 1qoh_1_Q DATA FIRST_RESID 201 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 A HA 0.000 nan 4.320 nan 0.000 0.000 201 A C 0.000 177.528 177.584 -0.093 0.000 0.000 201 A CA 0.000 52.001 52.037 -0.060 0.000 0.000 201 A CB 0.000 18.973 19.000 -0.046 0.000 0.000 204 c N 1.028 119.503 118.600 -0.208 0.000 2.446 204 c HA 0.491 5.061 4.570 0.000 0.000 0.277 204 c C 1.233 175.218 174.090 -0.174 0.000 1.275 204 c CA 0.875 57.084 56.329 -0.200 0.000 1.727 204 c CB -0.688 41.612 42.510 -0.349 0.000 2.010 204 c HN 0.688 nan 8.230 nan 0.000 0.486 205 A N -0.621 122.035 122.820 -0.272 0.000 2.612 205 A HA 0.730 5.050 4.320 0.000 0.000 0.293 205 A C -1.023 176.442 177.584 -0.199 0.000 1.075 205 A CA -0.473 51.456 52.037 -0.181 0.000 0.680 205 A CB 1.143 20.064 19.000 -0.132 0.000 1.279 205 A HN 0.290 nan 8.150 nan 0.000 0.411 206 K N 0.718 121.039 120.400 -0.132 0.000 2.588 206 K HA 0.593 4.913 4.320 0.000 0.000 0.250 206 K C -0.339 176.210 176.600 -0.086 0.000 0.972 206 K CA 0.315 56.527 56.287 -0.125 0.000 0.821 206 K CB 1.745 34.181 32.500 -0.106 0.000 1.249 206 K HN 2.185 nan 8.250 nan 0.000 0.442 207 G N 2.345 111.095 108.800 -0.084 0.000 2.333 207 G HA2 0.107 4.067 3.960 0.000 0.000 0.288 207 G HA3 0.107 4.067 3.960 0.000 0.000 0.288 207 G C -1.698 173.174 174.900 -0.045 0.000 1.286 207 G CA -0.914 44.154 45.100 -0.052 0.000 0.865 207 G HN 0.324 nan 8.290 nan 0.000 0.506 208 K N -0.096 120.289 120.400 -0.024 0.000 2.126 208 K HA 0.489 4.809 4.320 0.000 0.000 0.257 208 K C 0.258 176.847 176.600 -0.019 0.000 1.007 208 K CA -0.465 55.818 56.287 -0.007 0.000 0.928 208 K CB 1.203 33.708 32.500 0.008 0.000 1.013 208 K HN 0.435 nan 8.250 nan 0.000 0.473 209 I N 1.954 122.524 120.570 0.000 0.000 2.396 209 I HA -0.027 4.143 4.170 0.000 0.000 0.289 209 I C 1.811 177.921 176.117 -0.012 0.000 1.056 209 I CA 0.188 61.476 61.300 -0.019 0.000 1.365 209 I CB 0.718 38.738 38.000 0.033 0.000 1.407 209 I HN 0.676 nan 8.210 nan 0.000 0.509 210 E N 6.355 126.515 120.200 -0.066 0.000 2.051 210 E HA -0.077 4.273 4.350 0.000 0.000 0.189 210 E C -0.354 176.307 176.600 0.102 0.000 0.979 210 E CA 0.955 57.350 56.400 -0.007 0.000 0.803 210 E CB 0.445 30.114 29.700 -0.051 0.000 0.761 210 E HN 0.533 nan 8.360 nan 0.000 0.451 211 F N -1.337 118.622 119.950 0.014 0.000 2.741 211 F HA 0.512 5.039 4.527 -0.000 0.000 0.311 211 F C -1.335 174.451 175.800 -0.023 0.000 1.149 211 F CA -1.197 56.807 58.000 0.006 0.000 0.930 211 F CB 0.918 39.917 39.000 -0.001 0.000 1.312 211 F HN -0.170 nan 8.300 nan 0.000 0.450 212 S N 1.089 117.009 115.700 0.367 0.000 2.599 212 S HA 0.796 5.266 4.470 0.000 0.000 0.287 212 S C -1.558 173.094 174.600 0.087 0.000 1.105 212 S CA -0.895 57.326 58.200 0.034 0.000 0.899 212 S CB 2.350 65.494 63.200 -0.092 0.000 1.100 212 S HN 1.067 nan 8.310 nan 0.000 0.482 213 K N 0.880 121.159 120.400 -0.203 0.000 2.513 213 K HA 0.386 4.707 4.320 0.000 0.000 0.251 213 K C -2.237 174.320 176.600 -0.071 0.000 0.939 213 K CA -0.682 55.587 56.287 -0.030 0.000 0.793 213 K CB 1.713 34.273 32.500 0.100 0.000 1.241 213 K HN 0.769 nan 8.250 nan 0.000 0.431 214 Y N 4.459 124.809 120.300 0.084 0.000 2.341 214 Y HA 0.348 4.898 4.550 0.000 0.000 0.340 214 Y C -0.571 175.422 175.900 0.155 0.000 0.997 214 Y CA -0.377 57.886 58.100 0.271 0.000 1.149 214 Y CB 0.733 39.399 38.460 0.342 0.000 1.171 214 Y HN 0.572 nan 8.280 nan 0.000 0.494 215 N N 4.514 123.155 118.700 -0.098 0.000 2.476 215 N HA 0.048 4.788 4.740 0.000 0.000 0.275 215 N C 0.785 176.265 175.510 -0.051 0.000 1.190 215 N CA -0.336 52.687 53.050 -0.045 0.000 0.977 215 N CB 1.157 39.597 38.487 -0.079 0.000 1.200 215 N HN 0.875 nan 8.380 nan 0.000 0.515 216 E N 0.345 120.561 120.200 0.026 0.000 2.153 216 E HA -0.207 4.143 4.350 0.000 0.000 0.194 216 E C -0.001 176.607 176.600 0.012 0.000 0.988 216 E CA 1.276 57.711 56.400 0.059 0.000 0.811 216 E CB 0.069 29.794 29.700 0.041 0.000 0.746 216 E HN 0.569 nan 8.360 nan 0.000 0.466 217 D N -0.457 119.913 120.400 -0.049 0.000 2.352 217 D HA -0.098 4.542 4.640 0.000 0.000 0.232 217 D C 0.047 176.311 176.300 -0.059 0.000 1.055 217 D CA 0.209 54.176 54.000 -0.055 0.000 0.891 217 D CB -0.137 40.607 40.800 -0.093 0.000 0.897 217 D HN 0.136 nan 8.370 nan 0.000 0.529 218 N N -0.850 117.775 118.700 -0.124 0.000 2.948 218 N HA -0.146 4.594 4.740 0.000 0.000 0.239 218 N C -0.330 175.073 175.510 -0.178 0.000 0.954 218 N CA 1.340 54.272 53.050 -0.197 0.000 0.941 218 N CB -2.094 36.413 38.487 0.034 0.000 1.101 218 N HN 0.616 nan 8.380 nan 0.000 0.579 219 T N -2.100 112.380 114.554 -0.124 0.000 2.874 219 T HA 0.623 4.973 4.350 0.000 0.000 0.281 219 T C -0.150 174.597 174.700 0.078 0.000 0.994 219 T CA -0.584 61.546 62.100 0.050 0.000 1.015 219 T CB 1.759 70.678 68.868 0.084 0.000 1.028 219 T HN 0.119 nan 8.240 nan 0.000 0.523 220 F N 0.560 120.535 119.950 0.041 0.000 2.495 220 F HA 0.585 5.112 4.527 0.000 0.000 0.327 220 F C -0.262 175.672 175.800 0.223 0.000 1.103 220 F CA -0.580 57.471 58.000 0.085 0.000 0.949 220 F CB 2.148 41.205 39.000 0.095 0.000 1.142 220 F HN 0.734 nan 8.300 nan 0.000 0.457 221 T N 5.345 119.784 114.554 -0.193 0.000 2.829 221 T HA 0.661 5.011 4.350 0.000 0.000 0.280 221 T C -1.000 173.579 174.700 -0.202 0.000 0.999 221 T CA -0.581 61.512 62.100 -0.012 0.000 0.983 221 T CB 1.457 70.368 68.868 0.072 0.000 0.968 221 T HN 0.549 nan 8.240 nan 0.000 0.446 222 V N 0.488 120.386 119.914 -0.028 0.000 2.962 222 V HA 0.770 4.890 4.120 0.000 0.000 0.313 222 V C -0.812 175.136 176.094 -0.242 0.000 1.099 222 V CA -1.204 61.009 62.300 -0.144 0.000 0.971 222 V CB 2.081 33.917 31.823 0.022 0.000 1.028 222 V HN 0.808 nan 8.190 nan 0.000 0.430 223 K N 2.459 122.563 120.400 -0.493 0.000 2.394 223 K HA 0.770 5.090 4.320 0.000 0.000 0.260 223 K C -1.747 174.702 176.600 -0.252 0.000 0.967 223 K CA -0.522 55.474 56.287 -0.485 0.000 0.855 223 K CB 1.850 33.754 32.500 -0.995 0.000 1.101 223 K HN 0.756 nan 8.250 nan 0.000 0.433 224 V N 2.983 122.839 119.914 -0.096 0.000 2.531 224 V HA 0.232 4.352 4.120 0.000 0.000 0.301 224 V C -0.023 176.060 176.094 -0.018 0.000 1.034 224 V CA -0.815 61.447 62.300 -0.063 0.000 0.865 224 V CB 1.497 33.266 31.823 -0.089 0.000 0.995 224 V HN 0.984 nan 8.190 nan 0.000 0.424 225 S N 3.614 119.294 115.700 -0.034 0.000 3.682 225 S HA -0.185 4.285 4.470 0.000 0.000 0.354 225 S C 1.452 176.044 174.600 -0.014 0.000 1.034 225 S CA 1.404 59.593 58.200 -0.017 0.000 1.084 225 S CB -1.304 61.891 63.200 -0.010 0.000 0.903 225 S HN 2.336 nan 8.310 nan 0.000 0.470 226 G N -0.123 108.659 108.800 -0.030 0.000 2.189 226 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 226 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 226 G C -0.013 174.852 174.900 -0.058 0.000 0.975 226 G CA 0.852 45.934 45.100 -0.031 0.000 0.644 226 G HN 0.742 nan 8.290 nan 0.000 0.537 227 R N 0.270 120.724 120.500 -0.076 0.000 2.664 227 R HA 0.575 4.915 4.340 0.000 0.000 0.286 227 R C -0.449 175.657 176.300 -0.324 0.000 0.967 227 R CA -0.715 55.269 56.100 -0.194 0.000 0.933 227 R CB 1.399 31.587 30.300 -0.187 0.000 1.146 227 R HN 0.361 nan 8.270 nan 0.000 0.468 228 E N 1.696 121.627 120.200 -0.449 0.000 2.204 228 E HA 0.321 4.671 4.350 0.000 0.000 0.276 228 E C -1.256 174.993 176.600 -0.585 0.000 0.974 228 E CA -0.467 55.718 56.400 -0.358 0.000 0.815 228 E CB 1.513 31.131 29.700 -0.137 0.000 1.119 228 E HN 0.366 nan 8.360 nan 0.000 0.393 229 Y N 1.420 121.745 120.300 0.042 0.000 2.524 229 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 229 Y C -0.518 175.603 175.900 0.369 0.000 1.005 229 Y CA -1.102 57.079 58.100 0.136 0.000 1.025 229 Y CB 1.344 39.759 38.460 -0.076 0.000 1.275 229 Y HN 0.514 nan 8.280 nan 0.000 0.460 230 W N 0.384 121.953 121.300 0.447 0.000 2.820 230 W HA 0.833 5.493 4.660 -0.000 0.000 0.350 230 W C -1.586 174.942 176.519 0.015 0.000 1.116 230 W CA -1.179 56.317 57.345 0.251 0.000 1.146 230 W CB 1.566 31.089 29.460 0.105 0.000 1.433 230 W HN 0.571 nan 8.180 nan 0.000 0.561 231 T N 0.741 115.317 114.554 0.037 0.000 2.916 231 T HA 0.239 4.589 4.350 0.000 0.000 0.305 231 T C -0.141 174.621 174.700 0.104 0.000 1.119 231 T CA -0.471 61.414 62.100 -0.358 0.000 1.008 231 T CB 1.030 69.359 68.868 -0.898 0.000 1.129 231 T HN 0.512 nan 8.240 nan 0.000 0.480 232 N N 1.733 120.487 118.700 0.091 0.000 2.187 232 N HA 0.162 4.902 4.740 0.000 0.000 0.212 232 N C 0.046 175.634 175.510 0.129 0.000 1.152 232 N CA -0.464 52.694 53.050 0.180 0.000 0.872 232 N CB 0.296 38.924 38.487 0.234 0.000 1.025 232 N HN 0.201 nan 8.380 nan 0.000 0.514 233 R N 1.121 121.645 120.500 0.041 0.000 2.291 233 R HA -0.022 4.318 4.340 0.000 0.000 0.333 233 R C 0.751 177.139 176.300 0.147 0.000 1.082 233 R CA -0.345 55.801 56.100 0.075 0.000 0.948 233 R CB -0.430 29.866 30.300 -0.007 0.000 1.009 233 R HN 0.461 nan 8.270 nan 0.000 0.460 234 W N 4.779 126.070 121.300 -0.016 0.000 2.278 234 W HA -0.421 4.239 4.660 -0.000 0.000 0.339 234 W C 0.598 177.101 176.519 -0.027 0.000 1.348 234 W CA 2.390 59.728 57.345 -0.011 0.000 1.289 234 W CB 0.024 29.484 29.460 -0.001 0.000 1.124 234 W HN 0.570 nan 8.180 nan 0.000 0.469 235 N N 0.528 119.181 118.700 -0.077 0.000 2.272 235 N HA -0.188 4.552 4.740 0.000 0.000 0.185 235 N C 1.713 177.105 175.510 -0.197 0.000 1.014 235 N CA 1.855 54.783 53.050 -0.203 0.000 0.870 235 N CB -0.995 37.477 38.487 -0.025 0.000 0.975 235 N HN 0.255 nan 8.380 nan 0.000 0.433 236 L N 0.534 121.686 121.223 -0.119 0.000 2.141 236 L HA -0.144 4.196 4.340 0.000 0.000 0.209 236 L C 2.263 179.031 176.870 -0.169 0.000 1.094 236 L CA 0.960 55.769 54.840 -0.052 0.000 0.763 236 L CB -0.408 41.675 42.059 0.041 0.000 0.908 236 L HN 0.258 nan 8.230 nan 0.000 0.437 237 Q N 0.224 119.785 119.800 -0.397 0.000 2.012 237 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 237 Q C -0.502 175.177 176.000 -0.535 0.000 1.009 237 Q CA 2.407 57.747 55.803 -0.771 0.000 0.866 237 Q CB -1.301 26.947 28.738 -0.816 0.000 0.945 237 Q HN 0.450 nan 8.270 nan 0.000 0.414 238 P HA -0.142 nan 4.420 nan 0.000 0.219 238 P C 1.268 178.467 177.300 -0.170 0.000 1.150 238 P CA 1.250 64.198 63.100 -0.253 0.000 0.814 238 P CB -0.071 31.482 31.700 -0.246 0.000 0.787 239 L N -1.018 120.107 121.223 -0.164 0.000 2.056 239 L HA -0.112 4.228 4.340 0.000 0.000 0.207 239 L C 2.868 179.733 176.870 -0.007 0.000 1.078 239 L CA 1.178 55.915 54.840 -0.171 0.000 0.749 239 L CB -0.984 40.961 42.059 -0.190 0.000 0.901 239 L HN -0.099 nan 8.230 nan 0.000 0.433 240 L N -0.569 120.741 121.223 0.146 0.000 2.056 240 L HA -0.215 4.125 4.340 0.000 0.000 0.207 240 L C 2.733 179.760 176.870 0.261 0.000 1.078 240 L CA 1.208 56.245 54.840 0.329 0.000 0.749 240 L CB -0.446 41.879 42.059 0.444 0.000 0.901 240 L HN 0.374 nan 8.230 nan 0.000 0.433 241 Q N -0.224 119.664 119.800 0.146 0.000 2.079 241 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 241 Q C 2.254 178.311 176.000 0.094 0.000 0.974 241 Q CA 1.876 57.776 55.803 0.161 0.000 0.840 241 Q CB 0.128 28.924 28.738 0.096 0.000 0.898 241 Q HN 0.424 nan 8.270 nan 0.000 0.430 242 S N 0.594 116.309 115.700 0.025 0.000 2.382 242 S HA -0.132 4.338 4.470 0.000 0.000 0.228 242 S C 1.993 176.611 174.600 0.031 0.000 1.027 242 S CA 0.929 59.128 58.200 -0.002 0.000 0.991 242 S CB -0.321 62.837 63.200 -0.069 0.000 0.823 242 S HN 0.566 nan 8.310 nan 0.000 0.469 243 A N 1.350 124.214 122.820 0.073 0.000 1.933 243 A HA -0.210 4.110 4.320 0.000 0.000 0.218 243 A C 2.137 179.799 177.584 0.131 0.000 1.175 243 A CA 1.767 53.893 52.037 0.149 0.000 0.628 243 A CB -0.630 18.582 19.000 0.353 0.000 0.814 243 A HN 0.585 nan 8.150 nan 0.000 0.444 244 Q N -0.420 119.463 119.800 0.139 0.000 2.062 244 Q HA -0.037 4.303 4.340 0.000 0.000 0.196 244 Q C 1.971 178.025 176.000 0.090 0.000 0.967 244 Q CA 1.138 57.013 55.803 0.120 0.000 0.832 244 Q CB -0.225 28.605 28.738 0.153 0.000 0.899 244 Q HN 0.639 nan 8.270 nan 0.000 0.442 245 L N 0.623 121.895 121.223 0.082 0.000 2.127 245 L HA -0.146 4.194 4.340 0.000 0.000 0.211 245 L C 2.413 179.309 176.870 0.043 0.000 1.089 245 L CA 1.735 56.610 54.840 0.059 0.000 0.757 245 L CB -0.441 41.645 42.059 0.045 0.000 0.899 245 L HN 0.455 nan 8.230 nan 0.000 0.434 246 T N -4.484 110.094 114.554 0.041 0.000 3.040 246 T HA 0.280 4.630 4.350 0.000 0.000 0.250 246 T C 1.253 175.976 174.700 0.037 0.000 1.058 246 T CA 0.332 62.450 62.100 0.031 0.000 0.988 246 T CB 0.671 69.551 68.868 0.019 0.000 0.993 246 T HN 0.396 nan 8.240 nan 0.000 0.519 247 G N 2.245 111.074 108.800 0.050 0.000 2.256 247 G HA2 -0.222 3.738 3.960 0.000 0.000 0.272 247 G HA3 -0.222 3.738 3.960 0.000 0.000 0.272 247 G C -0.076 174.854 174.900 0.050 0.000 1.076 247 G CA 0.204 45.333 45.100 0.048 0.000 0.882 247 G HN 0.594 nan 8.290 nan 0.000 0.497 248 M N 0.027 119.671 119.600 0.073 0.000 2.227 248 M HA 0.378 4.858 4.480 0.000 0.000 0.316 248 M C 0.741 177.083 176.300 0.070 0.000 1.144 248 M CA 0.076 55.427 55.300 0.085 0.000 1.121 248 M CB 0.719 33.409 32.600 0.150 0.000 1.440 248 M HN 0.097 nan 8.290 nan 0.000 0.473 249 T N 2.307 116.891 114.554 0.049 0.000 2.728 249 T HA 0.444 4.794 4.350 0.000 0.000 0.296 249 T C -0.219 174.465 174.700 -0.026 0.000 0.940 249 T CA -0.729 61.373 62.100 0.004 0.000 1.013 249 T CB 0.204 69.066 68.868 -0.009 0.000 0.912 249 T HN 0.513 nan 8.240 nan 0.000 0.484 250 V N 1.747 121.610 119.914 -0.084 0.000 2.850 250 V HA 0.850 4.970 4.120 0.000 0.000 0.315 250 V C -0.114 175.830 176.094 -0.250 0.000 1.064 250 V CA -0.664 61.503 62.300 -0.222 0.000 0.979 250 V CB 1.945 33.611 31.823 -0.262 0.000 1.039 250 V HN 0.735 nan 8.190 nan 0.000 0.452 251 T N 5.592 119.949 114.554 -0.329 0.000 2.892 251 T HA 0.516 4.866 4.350 0.000 0.000 0.311 251 T C -0.367 174.096 174.700 -0.395 0.000 1.033 251 T CA -0.205 61.714 62.100 -0.301 0.000 0.991 251 T CB 0.559 69.295 68.868 -0.221 0.000 0.981 251 T HN 0.585 nan 8.240 nan 0.000 0.457 252 I N 4.369 124.633 120.570 -0.509 0.000 2.471 252 I HA 0.308 4.478 4.170 0.000 0.000 0.286 252 I C 0.315 176.128 176.117 -0.506 0.000 1.079 252 I CA -0.376 60.492 61.300 -0.719 0.000 1.398 252 I CB 0.098 37.395 38.000 -1.171 0.000 1.403 252 I HN 0.590 nan 8.210 nan 0.000 0.530 253 I N 5.373 125.734 120.570 -0.348 0.000 2.436 253 I HA 0.444 4.614 4.170 0.000 0.000 0.289 253 I C 0.168 176.203 176.117 -0.138 0.000 1.010 253 I CA -0.119 61.057 61.300 -0.207 0.000 1.098 253 I CB 1.920 39.839 38.000 -0.134 0.000 1.266 253 I HN 0.628 nan 8.210 nan 0.000 0.434 254 S N 3.604 119.231 115.700 -0.123 0.000 2.636 254 S HA 0.351 4.821 4.470 0.000 0.000 0.268 254 S C -0.087 174.486 174.600 -0.045 0.000 1.159 254 S CA -0.661 57.500 58.200 -0.065 0.000 0.815 254 S CB 1.480 64.646 63.200 -0.056 0.000 1.130 254 S HN 0.722 nan 8.310 nan 0.000 0.471 255 N N -0.144 118.543 118.700 -0.021 0.000 2.336 255 N HA 0.062 4.802 4.740 0.000 0.000 0.177 255 N C -0.078 175.435 175.510 0.005 0.000 1.018 255 N CA 1.017 54.062 53.050 -0.009 0.000 0.878 255 N CB 0.155 38.640 38.487 -0.003 0.000 0.997 255 N HN 0.707 nan 8.380 nan 0.000 0.433 256 T N -1.789 112.777 114.554 0.020 0.000 2.756 256 T HA 0.368 4.718 4.350 0.000 0.000 0.290 256 T C 0.257 175.008 174.700 0.085 0.000 0.985 256 T CA -0.819 61.310 62.100 0.047 0.000 0.955 256 T CB 1.303 70.206 68.868 0.058 0.000 0.930 256 T HN 0.060 nan 8.240 nan 0.000 0.451 257 c N 2.958 121.612 118.600 0.089 0.000 2.855 257 c HA 0.341 4.911 4.570 0.000 0.000 0.279 257 c C 1.498 175.711 174.090 0.205 0.000 1.270 257 c CA -0.557 55.870 56.329 0.163 0.000 1.702 257 c CB -1.784 40.768 42.510 0.070 0.000 1.949 257 c HN 1.005 nan 8.230 nan 0.000 0.618 258 S N 0.602 116.368 115.700 0.112 0.000 2.565 258 S HA 0.295 4.765 4.470 0.000 0.000 0.276 258 S C 0.100 174.663 174.600 -0.062 0.000 1.326 258 S CA -0.092 58.129 58.200 0.035 0.000 1.045 258 S CB 0.861 64.077 63.200 0.027 0.000 0.918 258 S HN 0.393 nan 8.310 nan 0.000 0.505 259 S N 1.919 117.524 115.700 -0.159 0.000 2.573 259 S HA 0.389 4.859 4.470 0.000 0.000 0.297 259 S C 1.532 176.028 174.600 -0.172 0.000 1.280 259 S CA 0.866 58.876 58.200 -0.317 0.000 1.061 259 S CB -0.843 62.236 63.200 -0.201 0.000 0.812 259 S HN 2.254 nan 8.310 nan 0.000 0.500 260 G N 3.213 111.907 108.800 -0.177 0.000 2.175 260 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 260 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 260 G C 0.159 175.227 174.900 0.279 0.000 0.982 260 G CA 0.176 45.325 45.100 0.081 0.000 0.641 260 G HN 0.907 nan 8.290 nan 0.000 0.527 261 S N 0.111 115.895 115.700 0.140 0.000 2.632 261 S HA 0.658 5.128 4.470 0.000 0.000 0.271 261 S C 0.902 175.426 174.600 -0.127 0.000 1.260 261 S CA 0.091 58.396 58.200 0.174 0.000 1.010 261 S CB 1.591 64.891 63.200 0.165 0.000 0.965 261 S HN 1.212 nan 8.310 nan 0.000 0.534 262 G N 0.484 109.001 108.800 -0.470 0.000 2.507 262 G HA2 0.630 4.590 3.960 0.000 0.000 0.271 262 G HA3 0.630 4.590 3.960 0.000 0.000 0.271 262 G C -0.862 173.789 174.900 -0.415 0.000 1.189 262 G CA -0.535 43.815 45.100 -1.250 0.000 0.859 262 G HN 0.600 nan 8.290 nan 0.000 0.542 263 F N -1.893 117.721 119.950 -0.560 0.000 2.693 263 F HA 0.712 5.239 4.527 0.000 0.000 0.309 263 F C -0.056 175.613 175.800 -0.219 0.000 1.129 263 F CA -0.976 56.842 58.000 -0.304 0.000 0.948 263 F CB 1.769 40.608 39.000 -0.269 0.000 1.315 263 F HN 0.721 nan 8.300 nan 0.000 0.447 264 A N 1.088 123.835 122.820 -0.121 0.000 2.665 264 A HA 0.433 4.753 4.320 0.000 0.000 0.268 264 A C -0.576 177.019 177.584 0.019 0.000 1.044 264 A CA -0.012 51.932 52.037 -0.154 0.000 0.993 264 A CB -0.157 18.769 19.000 -0.124 0.000 1.229 264 A HN 0.786 nan 8.150 nan 0.000 0.576 265 E N -0.068 120.216 120.200 0.140 0.000 2.278 265 E HA 0.551 4.902 4.350 0.000 0.000 0.272 265 E C -1.919 174.712 176.600 0.051 0.000 0.890 265 E CA -0.426 56.018 56.400 0.073 0.000 0.770 265 E CB 2.503 32.212 29.700 0.015 0.000 1.212 265 E HN 0.339 nan 8.360 nan 0.000 0.415 266 V N 3.540 123.434 119.914 -0.033 0.000 3.012 266 V HA 0.444 4.564 4.120 0.000 0.000 0.307 266 V C -1.752 174.123 176.094 -0.364 0.000 1.166 266 V CA -0.456 61.693 62.300 -0.251 0.000 0.974 266 V CB 2.050 33.680 31.823 -0.321 0.000 1.040 266 V HN 0.797 nan 8.190 nan 0.000 0.428 267 Q N 3.813 123.363 119.800 -0.417 0.000 2.312 267 Q HA 0.588 4.928 4.340 0.000 0.000 0.263 267 Q C -1.977 173.768 176.000 -0.424 0.000 0.995 267 Q CA -0.599 55.031 55.803 -0.288 0.000 0.853 267 Q CB 1.724 30.374 28.738 -0.148 0.000 1.300 267 Q HN 0.718 nan 8.270 nan 0.000 0.448 268 F N 2.750 122.688 119.950 -0.019 0.000 2.427 268 F HA 0.474 5.002 4.527 0.000 0.000 0.346 268 F C 0.495 176.284 175.800 -0.017 0.000 1.120 268 F CA -0.613 57.377 58.000 -0.016 0.000 1.033 268 F CB 1.239 40.235 39.000 -0.007 0.000 1.126 268 F HN 0.461 nan 8.300 nan 0.000 0.462 269 N N 0.000 118.777 118.700 0.128 0.000 1.763 269 N HA 0.000 4.740 4.740 0.000 0.000 0.220 269 N CA 0.000 53.092 53.050 0.069 0.000 0.885 269 N CB 0.000 38.499 38.487 0.020 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667