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 2kdf_1_A DATA FIRST_RESID 196 DATA SEQUENCE MLGLGASDFE FGVDPSADPE LALALRVSME EQRQRQEEEA RRAAAASAAE DATA SEQUENCE AGIATTGTED SDDALLKMTI SQQEFGRTGL PDLSSMTEEE QIAYAMQMSL DATA SEQUENCE QGAEFGQAES A 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 196 M HA 0.000 nan 4.480 nan 0.000 0.227 196 M C 0.000 176.296 176.300 -0.007 0.000 1.140 196 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 196 M CB 0.000 32.603 32.600 0.005 0.000 1.302 197 L N 0.800 122.017 121.223 -0.010 0.000 2.470 197 L HA 0.521 4.864 4.340 0.006 0.000 0.219 197 L C 0.574 177.434 176.870 -0.016 0.000 1.071 197 L CA 1.622 56.447 54.840 -0.026 0.000 0.850 197 L CB 0.757 42.795 42.059 -0.034 0.000 1.040 197 L HN 0.969 nan 8.230 nan 0.000 0.475 198 G N 1.421 110.228 108.800 0.011 0.000 2.636 198 G HA2 -0.242 3.722 3.960 0.006 0.000 0.261 198 G HA3 -0.242 3.722 3.960 0.006 0.000 0.261 198 G C -0.292 174.656 174.900 0.081 0.000 1.018 198 G CA 0.106 45.234 45.100 0.046 0.000 1.308 198 G HN 0.200 nan 8.290 nan 0.000 0.514 199 L N 2.220 123.492 121.223 0.082 0.000 2.387 199 L HA 0.535 4.879 4.340 0.006 0.000 0.267 199 L C 1.324 178.296 176.870 0.171 0.000 1.197 199 L CA 0.473 55.390 54.840 0.128 0.000 1.070 199 L CB 0.093 42.197 42.059 0.075 0.000 1.349 199 L HN 0.630 nan 8.230 nan 0.000 0.422 200 G N 0.183 109.151 108.800 0.280 0.000 3.211 200 G HA2 0.647 4.611 3.960 0.006 0.000 0.262 200 G HA3 0.647 4.611 3.960 0.006 0.000 0.262 200 G C 0.106 175.027 174.900 0.034 0.000 1.352 200 G CA 0.313 45.502 45.100 0.148 0.000 1.004 200 G HN 0.359 nan 8.290 nan 0.000 0.559 201 A N -1.428 121.305 122.820 -0.146 0.000 2.026 201 A HA 0.380 4.704 4.320 0.006 0.000 0.198 201 A C 2.138 179.463 177.584 -0.432 0.000 1.390 201 A CA 1.481 53.282 52.037 -0.393 0.000 0.915 201 A CB -0.153 18.730 19.000 -0.196 0.000 0.974 201 A HN 0.499 nan 8.150 nan 0.000 0.477 202 S N 0.807 116.386 115.700 -0.202 0.000 2.461 202 S HA -0.074 4.399 4.470 0.006 0.000 0.228 202 S C 1.174 175.732 174.600 -0.070 0.000 1.005 202 S CA 1.158 59.284 58.200 -0.123 0.000 0.942 202 S CB -0.295 62.874 63.200 -0.051 0.000 0.776 202 S HN 0.543 nan 8.310 nan 0.000 0.514 203 D N 0.883 121.281 120.400 -0.003 0.000 2.221 203 D HA -0.024 4.619 4.640 0.006 0.000 0.204 203 D C 0.061 176.554 176.300 0.322 0.000 0.982 203 D CA 0.977 55.095 54.000 0.197 0.000 0.857 203 D CB -0.001 41.017 40.800 0.363 0.000 0.934 203 D HN 0.579 nan 8.370 nan 0.000 0.475 204 F N -2.271 117.701 119.950 0.036 0.000 2.722 204 F HA 0.516 5.046 4.527 0.006 0.000 0.336 204 F C -0.552 175.283 175.800 0.059 0.000 1.216 204 F CA -0.783 57.248 58.000 0.050 0.000 1.065 204 F CB 0.951 39.973 39.000 0.037 0.000 1.325 204 F HN -0.352 nan 8.300 nan 0.000 0.524 205 E N 3.621 123.853 120.200 0.052 0.000 3.640 205 E HA 0.159 4.513 4.350 0.006 0.000 0.157 205 E C -1.489 175.201 176.600 0.149 0.000 0.974 205 E CA 0.277 56.677 56.400 -0.001 0.000 1.465 205 E CB 0.337 29.989 29.700 -0.080 0.000 1.098 205 E HN 0.804 nan 8.360 nan 0.000 0.414 206 F N -1.708 118.265 119.950 0.038 0.000 2.201 206 F HA 0.218 4.747 4.527 0.003 0.000 0.383 206 F C 1.290 177.118 175.800 0.047 0.000 0.855 206 F CA 0.825 58.844 58.000 0.031 0.000 0.989 206 F CB 0.440 39.450 39.000 0.018 0.000 1.171 206 F HN 0.092 nan 8.300 nan 0.000 0.591 207 G N 0.662 109.667 108.800 0.342 0.000 3.782 207 G HA2 0.459 4.423 3.960 0.006 0.000 0.288 207 G HA3 0.459 4.423 3.960 0.006 0.000 0.288 207 G C 0.282 175.276 174.900 0.157 0.000 1.300 207 G CA 0.757 45.991 45.100 0.224 0.000 1.261 207 G HN 0.193 nan 8.290 nan 0.000 0.591 208 V N -0.969 119.032 119.914 0.145 0.000 3.161 208 V HA 0.293 4.416 4.120 0.006 0.000 0.221 208 V C 0.078 176.212 176.094 0.066 0.000 1.296 208 V CA 0.500 62.869 62.300 0.115 0.000 1.306 208 V CB 0.803 32.749 31.823 0.204 0.000 1.171 208 V HN 0.142 nan 8.190 nan 0.000 0.513 209 D N -0.448 119.979 120.400 0.046 0.000 2.602 209 D HA 0.348 4.991 4.640 0.006 0.000 0.236 209 D C -2.155 174.121 176.300 -0.039 0.000 1.209 209 D CA -0.990 53.016 54.000 0.009 0.000 0.831 209 D CB 2.536 43.347 40.800 0.018 0.000 1.478 209 D HN -0.009 nan 8.370 nan 0.000 0.438 210 P HA -0.096 nan 4.420 nan 0.000 0.225 210 P C 1.133 178.379 177.300 -0.090 0.000 1.156 210 P CA 0.830 63.883 63.100 -0.079 0.000 0.787 210 P CB 0.224 31.896 31.700 -0.047 0.000 0.802 211 S N 0.121 115.785 115.700 -0.059 0.000 2.469 211 S HA -0.014 4.459 4.470 0.006 0.000 0.238 211 S C 1.798 176.353 174.600 -0.076 0.000 0.998 211 S CA 0.847 59.014 58.200 -0.054 0.000 0.957 211 S CB -1.061 62.123 63.200 -0.028 0.000 0.764 211 S HN 0.159 nan 8.310 nan 0.000 0.514 212 A N 0.529 123.286 122.820 -0.105 0.000 2.462 212 A HA 0.409 4.733 4.320 0.006 0.000 0.261 212 A C 0.025 177.463 177.584 -0.244 0.000 1.323 212 A CA -0.372 51.584 52.037 -0.134 0.000 0.913 212 A CB 0.063 19.002 19.000 -0.103 0.000 1.028 212 A HN 0.416 nan 8.150 nan 0.000 0.511 213 D N -0.694 119.556 120.400 -0.250 0.000 2.521 213 D HA 0.123 4.766 4.640 0.006 0.000 0.195 213 D C -2.578 173.608 176.300 -0.191 0.000 1.286 213 D CA -0.537 53.268 54.000 -0.325 0.000 0.854 213 D CB 1.995 42.371 40.800 -0.707 0.000 1.723 213 D HN -0.087 nan 8.370 nan 0.000 0.550 214 P HA -0.046 nan 4.420 nan 0.000 0.226 214 P C 0.825 178.092 177.300 -0.056 0.000 1.153 214 P CA 0.838 63.896 63.100 -0.070 0.000 0.777 214 P CB 0.855 32.529 31.700 -0.044 0.000 0.794 215 E N -0.668 119.494 120.200 -0.063 0.000 2.170 215 E HA -0.010 4.343 4.350 0.006 0.000 0.191 215 E C 1.776 178.362 176.600 -0.024 0.000 0.981 215 E CA 0.555 56.945 56.400 -0.017 0.000 0.830 215 E CB -0.242 29.480 29.700 0.035 0.000 0.775 215 E HN 0.201 nan 8.360 nan 0.000 0.470 216 L N 0.418 121.592 121.223 -0.082 0.000 2.270 216 L HA 0.036 4.379 4.340 0.006 0.000 0.210 216 L C 2.193 179.034 176.870 -0.049 0.000 1.104 216 L CA 0.952 55.755 54.840 -0.061 0.000 0.804 216 L CB -0.282 41.692 42.059 -0.141 0.000 0.937 216 L HN 0.013 nan 8.230 nan 0.000 0.450 217 A N -1.061 121.721 122.820 -0.063 0.000 1.897 217 A HA -0.078 4.246 4.320 0.006 0.000 0.215 217 A C 2.086 179.655 177.584 -0.025 0.000 1.181 217 A CA 1.067 53.078 52.037 -0.043 0.000 0.620 217 A CB -0.458 18.512 19.000 -0.050 0.000 0.821 217 A HN 0.236 nan 8.150 nan 0.000 0.443 218 L N -0.719 120.491 121.223 -0.022 0.000 2.240 218 L HA -0.030 4.313 4.340 0.006 0.000 0.211 218 L C 2.885 179.752 176.870 -0.004 0.000 1.106 218 L CA 1.689 56.522 54.840 -0.011 0.000 0.793 218 L CB -1.410 40.644 42.059 -0.009 0.000 0.927 218 L HN 0.451 nan 8.230 nan 0.000 0.446 219 A N -0.313 122.507 122.820 -0.001 0.000 1.902 219 A HA -0.212 4.111 4.320 0.006 0.000 0.217 219 A C 2.185 179.773 177.584 0.006 0.000 1.181 219 A CA 1.444 53.486 52.037 0.008 0.000 0.623 219 A CB -0.604 18.407 19.000 0.017 0.000 0.818 219 A HN 0.340 nan 8.150 nan 0.000 0.443 220 L N -0.746 120.478 121.223 0.001 0.000 2.291 220 L HA 0.047 4.390 4.340 0.006 0.000 0.214 220 L C 2.272 179.142 176.870 0.000 0.000 1.120 220 L CA 1.338 56.179 54.840 0.002 0.000 0.799 220 L CB -0.371 41.687 42.059 -0.002 0.000 0.925 220 L HN 0.283 nan 8.230 nan 0.000 0.446 221 R N -1.652 118.847 120.500 -0.002 0.000 2.119 221 R HA 0.015 4.358 4.340 0.006 0.000 0.222 221 R C 2.016 178.316 176.300 0.000 0.000 1.088 221 R CA 1.152 57.251 56.100 -0.002 0.000 0.984 221 R CB -0.096 30.201 30.300 -0.005 0.000 0.884 221 R HN 0.273 nan 8.270 nan 0.000 0.447 222 V N -0.131 119.784 119.914 0.002 0.000 2.548 222 V HA -0.168 3.956 4.120 0.006 0.000 0.249 222 V C 2.178 178.274 176.094 0.004 0.000 1.055 222 V CA 1.591 63.893 62.300 0.003 0.000 1.065 222 V CB -0.092 31.734 31.823 0.005 0.000 0.681 222 V HN 0.260 nan 8.190 nan 0.000 0.462 223 S N -0.711 114.992 115.700 0.005 0.000 2.387 223 S HA -0.167 4.306 4.470 0.006 0.000 0.226 223 S C 1.942 176.544 174.600 0.004 0.000 1.026 223 S CA 1.670 59.874 58.200 0.006 0.000 0.972 223 S CB -0.226 62.978 63.200 0.007 0.000 0.814 223 S HN 0.449 nan 8.310 nan 0.000 0.477 224 M N 1.634 121.236 119.600 0.003 0.000 2.159 224 M HA -0.031 4.452 4.480 0.006 0.000 0.263 224 M C 1.824 178.125 176.300 0.002 0.000 1.063 224 M CA 1.525 56.827 55.300 0.002 0.000 1.110 224 M CB -0.322 32.278 32.600 0.001 0.000 1.374 224 M HN 0.323 nan 8.290 nan 0.000 0.411 225 E N -0.521 119.680 120.200 0.002 0.000 2.077 225 E HA -0.222 4.132 4.350 0.006 0.000 0.193 225 E C 1.881 178.482 176.600 0.002 0.000 0.989 225 E CA 1.362 57.763 56.400 0.002 0.000 0.800 225 E CB -0.033 29.668 29.700 0.002 0.000 0.746 225 E HN 0.581 nan 8.360 nan 0.000 0.452 226 E N 0.149 120.351 120.200 0.003 0.000 2.077 226 E HA -0.225 4.128 4.350 0.006 0.000 0.193 226 E C 2.209 178.811 176.600 0.003 0.000 0.989 226 E CA 1.067 57.469 56.400 0.003 0.000 0.800 226 E CB 0.008 29.710 29.700 0.004 0.000 0.746 226 E HN 0.346 nan 8.360 nan 0.000 0.452 227 Q N 0.025 119.827 119.800 0.003 0.000 2.170 227 Q HA -0.181 4.162 4.340 0.006 0.000 0.203 227 Q C 2.158 178.159 176.000 0.002 0.000 0.976 227 Q CA 0.967 56.772 55.803 0.003 0.000 0.858 227 Q CB -0.051 28.689 28.738 0.003 0.000 0.907 227 Q HN 0.010 nan 8.270 nan 0.000 0.433 228 R N 0.634 121.135 120.500 0.002 0.000 2.075 228 R HA -0.120 4.223 4.340 0.006 0.000 0.232 228 R C 2.117 178.417 176.300 0.001 0.000 1.126 228 R CA 1.425 57.526 56.100 0.001 0.000 0.963 228 R CB 0.051 30.352 30.300 0.001 0.000 0.858 228 R HN 0.298 nan 8.270 nan 0.000 0.435 229 Q N -0.600 119.201 119.800 0.002 0.000 2.124 229 Q HA -0.142 4.201 4.340 0.006 0.000 0.202 229 Q C 2.065 178.066 176.000 0.002 0.000 0.977 229 Q CA 1.286 57.090 55.803 0.002 0.000 0.850 229 Q CB -0.054 28.686 28.738 0.002 0.000 0.901 229 Q HN 0.281 nan 8.270 nan 0.000 0.429 230 R N 0.328 120.829 120.500 0.002 0.000 2.119 230 R HA -0.045 4.298 4.340 0.006 0.000 0.222 230 R C 2.008 178.309 176.300 0.001 0.000 1.088 230 R CA 0.796 56.898 56.100 0.002 0.000 0.984 230 R CB 0.078 30.380 30.300 0.003 0.000 0.884 230 R HN 0.359 nan 8.270 nan 0.000 0.447 231 Q N -0.326 119.475 119.800 0.001 0.000 2.389 231 Q HA -0.082 4.262 4.340 0.006 0.000 0.204 231 Q C 1.611 177.611 176.000 0.000 0.000 0.944 231 Q CA 0.723 56.527 55.803 0.001 0.000 0.908 231 Q CB 0.444 29.183 28.738 0.001 0.000 1.002 231 Q HN 0.373 nan 8.270 nan 0.000 0.493 232 E N 0.556 120.756 120.200 0.000 0.000 2.110 232 E HA -0.088 4.266 4.350 0.006 0.000 0.193 232 E C 1.482 178.082 176.600 -0.000 0.000 0.950 232 E CA 0.128 56.528 56.400 -0.000 0.000 0.840 232 E CB 0.427 30.127 29.700 0.000 0.000 0.809 232 E HN 0.183 nan 8.360 nan 0.000 0.465 233 E N 0.856 121.057 120.200 0.000 0.000 2.153 233 E HA -0.212 4.142 4.350 0.006 0.000 0.194 233 E C 1.801 178.401 176.600 -0.000 0.000 0.988 233 E CA 0.961 57.362 56.400 0.000 0.000 0.811 233 E CB 0.046 29.746 29.700 0.001 0.000 0.746 233 E HN 0.413 nan 8.360 nan 0.000 0.466 234 E N 0.303 120.503 120.200 -0.000 0.000 2.086 234 E HA -0.015 4.338 4.350 0.006 0.000 0.190 234 E C 1.986 178.585 176.600 -0.002 0.000 0.975 234 E CA 0.622 57.021 56.400 -0.001 0.000 0.813 234 E CB 0.079 29.778 29.700 -0.000 0.000 0.768 234 E HN 0.138 nan 8.360 nan 0.000 0.457 235 A N 1.187 124.007 122.820 -0.001 0.000 1.969 235 A HA -0.087 4.236 4.320 0.006 0.000 0.218 235 A C 2.114 179.697 177.584 -0.002 0.000 1.169 235 A CA 0.871 52.907 52.037 -0.002 0.000 0.635 235 A CB -0.285 18.714 19.000 -0.002 0.000 0.810 235 A HN 0.115 nan 8.150 nan 0.000 0.445 236 R N -1.096 119.403 120.500 -0.002 0.000 2.093 236 R HA 0.005 4.348 4.340 0.006 0.000 0.224 236 R C 2.430 178.728 176.300 -0.002 0.000 1.101 236 R CA 0.898 56.996 56.100 -0.002 0.000 0.979 236 R CB -0.245 30.055 30.300 -0.001 0.000 0.877 236 R HN 0.460 nan 8.270 nan 0.000 0.441 237 R N 0.539 121.038 120.500 -0.002 0.000 2.096 237 R HA -0.092 4.251 4.340 0.006 0.000 0.235 237 R C 1.932 178.230 176.300 -0.004 0.000 1.127 237 R CA 1.566 57.665 56.100 -0.002 0.000 0.968 237 R CB -0.096 30.203 30.300 -0.002 0.000 0.861 237 R HN 0.172 nan 8.270 nan 0.000 0.440 238 A N 0.143 122.960 122.820 -0.004 0.000 2.016 238 A HA 0.052 4.375 4.320 0.006 0.000 0.217 238 A C 2.168 179.749 177.584 -0.005 0.000 1.162 238 A CA 1.181 53.215 52.037 -0.005 0.000 0.662 238 A CB -0.277 18.720 19.000 -0.006 0.000 0.812 238 A HN 0.450 nan 8.150 nan 0.000 0.450 239 A N -0.264 122.554 122.820 -0.004 0.000 2.014 239 A HA 0.296 4.619 4.320 0.006 0.000 0.218 239 A C 2.328 179.910 177.584 -0.003 0.000 1.163 239 A CA 1.612 53.647 52.037 -0.004 0.000 0.652 239 A CB -0.607 18.391 19.000 -0.003 0.000 0.808 239 A HN 0.879 nan 8.150 nan 0.000 0.449 240 A N -0.415 122.403 122.820 -0.003 0.000 1.975 240 A HA 0.377 4.701 4.320 0.006 0.000 0.215 240 A C 2.351 179.933 177.584 -0.003 0.000 1.170 240 A CA 1.395 53.430 52.037 -0.003 0.000 0.656 240 A CB -0.659 18.340 19.000 -0.002 0.000 0.821 240 A HN 0.881 nan 8.150 nan 0.000 0.449 241 A N -1.129 121.688 122.820 -0.004 0.000 2.014 241 A HA 0.019 4.343 4.320 0.006 0.000 0.218 241 A C 2.343 179.923 177.584 -0.005 0.000 1.163 241 A CA 1.804 53.838 52.037 -0.005 0.000 0.652 241 A CB -0.541 18.455 19.000 -0.006 0.000 0.808 241 A HN 0.419 nan 8.150 nan 0.000 0.449 242 S N -0.900 114.796 115.700 -0.005 0.000 2.425 242 S HA 0.176 4.650 4.470 0.006 0.000 0.225 242 S C 2.092 176.690 174.600 -0.004 0.000 1.024 242 S CA 0.907 59.103 58.200 -0.005 0.000 0.951 242 S CB -0.235 62.962 63.200 -0.006 0.000 0.796 242 S HN 0.711 nan 8.310 nan 0.000 0.498 243 A N 0.609 123.427 122.820 -0.004 0.000 2.014 243 A HA 0.372 4.696 4.320 0.006 0.000 0.218 243 A C 1.859 179.441 177.584 -0.003 0.000 1.163 243 A CA 1.332 53.367 52.037 -0.003 0.000 0.652 243 A CB -0.492 18.506 19.000 -0.003 0.000 0.808 243 A HN 0.546 nan 8.150 nan 0.000 0.449 244 A N -1.052 121.766 122.820 -0.003 0.000 2.423 244 A HA 0.329 4.652 4.320 0.006 0.000 0.246 244 A C 1.422 179.004 177.584 -0.003 0.000 1.278 244 A CA 0.576 52.611 52.037 -0.003 0.000 0.903 244 A CB -0.215 18.783 19.000 -0.003 0.000 0.997 244 A HN 0.561 nan 8.150 nan 0.000 0.510 245 E N -0.528 119.670 120.200 -0.004 0.000 2.190 245 E HA 0.121 4.475 4.350 0.006 0.000 0.191 245 E C 1.672 178.270 176.600 -0.004 0.000 0.978 245 E CA 0.833 57.231 56.400 -0.004 0.000 0.839 245 E CB 0.111 29.808 29.700 -0.005 0.000 0.787 245 E HN 0.553 nan 8.360 nan 0.000 0.473 246 A N -0.221 122.597 122.820 -0.004 0.000 2.127 246 A HA 0.416 4.739 4.320 0.006 0.000 0.204 246 A C 1.048 178.631 177.584 -0.003 0.000 1.243 246 A CA 0.670 52.705 52.037 -0.003 0.000 0.887 246 A CB 0.761 19.759 19.000 -0.003 0.000 0.933 246 A HN 0.261 nan 8.150 nan 0.000 0.479 247 G N 0.519 109.318 108.800 -0.003 0.000 3.043 247 G HA2 -0.019 3.945 3.960 0.006 0.000 0.239 247 G HA3 -0.019 3.945 3.960 0.006 0.000 0.239 247 G C -0.029 174.870 174.900 -0.002 0.000 1.042 247 G CA -0.014 45.085 45.100 -0.002 0.000 1.189 247 G HN 1.381 nan 8.290 nan 0.000 0.578 248 I N -2.109 118.459 120.570 -0.002 0.000 3.171 248 I HA 0.795 4.969 4.170 0.006 0.000 0.329 248 I C 0.328 176.444 176.117 -0.002 0.000 1.522 248 I CA -0.149 61.150 61.300 -0.002 0.000 0.948 248 I CB 0.505 38.503 38.000 -0.002 0.000 1.527 248 I HN 1.118 nan 8.210 nan 0.000 0.547 249 A N 0.147 122.966 122.820 -0.002 0.000 2.511 249 A HA 0.709 5.032 4.320 0.006 0.000 0.293 249 A C -0.453 177.130 177.584 -0.001 0.000 1.098 249 A CA -0.537 51.499 52.037 -0.001 0.000 0.643 249 A CB 0.821 19.820 19.000 -0.002 0.000 1.302 249 A HN 0.118 nan 8.150 nan 0.000 0.446 250 T N 2.433 116.986 114.554 -0.001 0.000 3.414 250 T HA 0.516 4.870 4.350 0.006 0.000 0.304 250 T C 0.224 174.923 174.700 -0.001 0.000 1.241 250 T CA 0.599 62.698 62.100 -0.001 0.000 1.076 250 T CB -1.031 67.837 68.868 -0.001 0.000 1.134 250 T HN 1.059 nan 8.240 nan 0.000 0.759 251 T N -0.835 113.719 114.554 -0.001 0.000 2.742 251 T HA 0.855 5.208 4.350 0.006 0.000 0.282 251 T C 0.737 175.437 174.700 -0.001 0.000 1.025 251 T CA -0.353 61.747 62.100 -0.001 0.000 1.020 251 T CB 2.120 70.987 68.868 -0.001 0.000 1.317 251 T HN 0.291 nan 8.240 nan 0.000 0.538 252 G N 0.040 108.840 108.800 -0.001 0.000 2.524 252 G HA2 0.517 4.480 3.960 0.006 0.000 0.172 252 G HA3 0.517 4.480 3.960 0.006 0.000 0.172 252 G C -0.276 174.624 174.900 -0.001 0.000 1.636 252 G CA 0.202 45.301 45.100 -0.001 0.000 0.732 252 G HN 1.454 nan 8.290 nan 0.000 0.753 253 T N -0.476 114.078 114.554 -0.001 0.000 3.262 253 T HA 0.543 4.896 4.350 0.006 0.000 0.336 253 T C -1.604 173.095 174.700 -0.001 0.000 0.911 253 T CA -0.449 61.651 62.100 -0.001 0.000 1.154 253 T CB 1.624 70.492 68.868 -0.000 0.000 1.007 253 T HN 0.102 nan 8.240 nan 0.000 0.488 254 E N 1.666 121.865 120.200 -0.001 0.000 2.261 254 E HA 0.455 4.809 4.350 0.006 0.000 0.239 254 E C -0.555 176.044 176.600 -0.001 0.000 0.991 254 E CA -0.241 56.158 56.400 -0.001 0.000 0.847 254 E CB 0.835 30.534 29.700 -0.001 0.000 1.223 254 E HN 0.735 nan 8.360 nan 0.000 0.446 255 D N 0.282 120.682 120.400 -0.000 0.000 3.216 255 D HA 0.155 4.798 4.640 0.006 0.000 0.348 255 D C 0.200 176.501 176.300 0.000 0.000 1.407 255 D CA 0.157 54.157 54.000 -0.001 0.000 0.744 255 D CB 0.203 41.003 40.800 -0.001 0.000 1.264 255 D HN 0.192 nan 8.370 nan 0.000 0.543 256 S N -0.524 115.177 115.700 0.001 0.000 2.691 256 S HA 0.042 4.516 4.470 0.006 0.000 0.241 256 S C 1.305 175.906 174.600 0.002 0.000 1.077 256 S CA 0.359 58.560 58.200 0.002 0.000 0.900 256 S CB 0.159 63.360 63.200 0.002 0.000 0.805 256 S HN 0.301 nan 8.310 nan 0.000 0.529 257 D N 1.172 121.573 120.400 0.002 0.000 2.123 257 D HA -0.036 4.608 4.640 0.006 0.000 0.200 257 D C 1.380 177.682 176.300 0.003 0.000 0.976 257 D CA 1.234 55.235 54.000 0.003 0.000 0.831 257 D CB 0.092 40.893 40.800 0.002 0.000 0.974 257 D HN 0.370 nan 8.370 nan 0.000 0.469 258 D N -0.160 120.241 120.400 0.002 0.000 2.234 258 D HA -0.052 4.591 4.640 0.006 0.000 0.205 258 D C 1.902 178.203 176.300 0.002 0.000 0.962 258 D CA 0.618 54.620 54.000 0.002 0.000 0.855 258 D CB 0.093 40.893 40.800 0.000 0.000 0.951 258 D HN 0.220 nan 8.370 nan 0.000 0.500 259 A N 1.240 124.061 122.820 0.002 0.000 1.933 259 A HA -0.134 4.190 4.320 0.006 0.000 0.218 259 A C 2.181 179.768 177.584 0.005 0.000 1.175 259 A CA 0.782 52.820 52.037 0.003 0.000 0.628 259 A CB -0.569 18.432 19.000 0.002 0.000 0.814 259 A HN 0.161 nan 8.150 nan 0.000 0.444 260 L N -0.905 120.321 121.223 0.005 0.000 2.156 260 L HA 0.009 4.353 4.340 0.006 0.000 0.208 260 L C 2.256 179.131 176.870 0.008 0.000 1.095 260 L CA 1.310 56.154 54.840 0.007 0.000 0.770 260 L CB -0.186 41.877 42.059 0.006 0.000 0.914 260 L HN 0.493 nan 8.230 nan 0.000 0.439 261 L N -1.441 119.786 121.223 0.007 0.000 2.131 261 L HA -0.140 4.204 4.340 0.006 0.000 0.206 261 L C 2.367 179.243 176.870 0.010 0.000 1.087 261 L CA 1.149 55.994 54.840 0.008 0.000 0.767 261 L CB -0.108 41.955 42.059 0.006 0.000 0.917 261 L HN 0.130 nan 8.230 nan 0.000 0.441 262 K N -0.737 119.668 120.400 0.007 0.000 2.067 262 K HA -0.082 4.242 4.320 0.006 0.000 0.203 262 K C 1.980 178.587 176.600 0.012 0.000 1.048 262 K CA 1.445 57.736 56.287 0.007 0.000 0.954 262 K CB -0.138 32.362 32.500 0.000 0.000 0.737 262 K HN 0.117 nan 8.250 nan 0.000 0.444 263 M N 0.342 119.949 119.600 0.011 0.000 2.117 263 M HA -0.141 4.342 4.480 0.006 0.000 0.262 263 M C 1.616 177.929 176.300 0.023 0.000 1.065 263 M CA 1.894 57.203 55.300 0.016 0.000 1.114 263 M CB -0.475 32.132 32.600 0.012 0.000 1.361 263 M HN 0.117 nan 8.290 nan 0.000 0.408 264 T N 0.006 114.572 114.554 0.020 0.000 2.821 264 T HA -0.050 4.303 4.350 0.006 0.000 0.267 264 T C 1.625 176.342 174.700 0.028 0.000 1.046 264 T CA 1.511 63.624 62.100 0.022 0.000 1.139 264 T CB -0.280 68.598 68.868 0.016 0.000 0.871 264 T HN 0.359 nan 8.240 nan 0.000 0.454 265 I N 0.628 121.215 120.570 0.029 0.000 3.030 265 I HA 0.102 4.276 4.170 0.006 0.000 0.270 265 I C 2.219 178.369 176.117 0.056 0.000 1.211 265 I CA 0.595 61.917 61.300 0.037 0.000 1.479 265 I CB -0.121 37.896 38.000 0.028 0.000 1.105 265 I HN 0.009 nan 8.210 nan 0.000 0.447 266 S N -0.114 115.617 115.700 0.052 0.000 2.406 266 S HA -0.104 4.369 4.470 0.006 0.000 0.228 266 S C 1.855 176.529 174.600 0.124 0.000 1.020 266 S CA 0.943 59.187 58.200 0.073 0.000 0.965 266 S CB -0.114 63.108 63.200 0.037 0.000 0.798 266 S HN 0.476 nan 8.310 nan 0.000 0.488 267 Q N 0.137 119.989 119.800 0.088 0.000 2.302 267 Q HA 0.146 4.489 4.340 0.006 0.000 0.202 267 Q C 2.020 178.060 176.000 0.066 0.000 0.936 267 Q CA 0.589 56.444 55.803 0.085 0.000 0.886 267 Q CB 0.007 28.777 28.738 0.053 0.000 0.986 267 Q HN 0.493 nan 8.270 nan 0.000 0.487 268 Q N 0.127 119.962 119.800 0.058 0.000 2.165 268 Q HA -0.064 4.279 4.340 0.006 0.000 0.197 268 Q C 1.705 177.734 176.000 0.049 0.000 0.952 268 Q CA 0.675 56.501 55.803 0.039 0.000 0.848 268 Q CB 0.269 29.026 28.738 0.032 0.000 0.931 268 Q HN 0.407 nan 8.270 nan 0.000 0.470 269 E N -0.630 119.617 120.200 0.079 0.000 2.107 269 E HA -0.103 4.250 4.350 0.006 0.000 0.191 269 E C -0.026 176.667 176.600 0.155 0.000 0.982 269 E CA 0.422 56.881 56.400 0.098 0.000 0.809 269 E CB 0.275 30.037 29.700 0.103 0.000 0.756 269 E HN 0.048 nan 8.360 nan 0.000 0.459 270 F N -0.211 119.742 119.950 0.005 0.000 2.664 270 F HA 0.401 4.930 4.527 0.003 0.000 0.322 270 F C 0.439 176.242 175.800 0.005 0.000 1.324 270 F CA -0.084 57.920 58.000 0.006 0.000 1.154 270 F CB 0.903 39.906 39.000 0.005 0.000 1.236 270 F HN 0.038 nan 8.300 nan 0.000 0.532 271 G N 0.513 109.248 108.800 -0.108 0.000 2.501 271 G HA2 0.066 4.030 3.960 0.006 0.000 0.211 271 G HA3 0.066 4.030 3.960 0.006 0.000 0.211 271 G C 0.074 174.902 174.900 -0.120 0.000 1.409 271 G CA -0.381 44.660 45.100 -0.099 0.000 0.531 271 G HN 0.031 nan 8.290 nan 0.000 1.086 272 R N 2.250 122.699 120.500 -0.085 0.000 2.248 272 R HA 0.469 4.812 4.340 0.006 0.000 0.337 272 R C -1.092 175.153 176.300 -0.092 0.000 1.106 272 R CA 0.408 56.466 56.100 -0.070 0.000 0.959 272 R CB -0.191 30.087 30.300 -0.037 0.000 1.075 272 R HN 0.158 nan 8.270 nan 0.000 0.480 273 T N 1.722 116.214 114.554 -0.104 0.000 3.233 273 T HA 0.219 4.572 4.350 0.006 0.000 0.324 273 T C 0.140 174.797 174.700 -0.072 0.000 0.992 273 T CA -0.582 61.457 62.100 -0.101 0.000 1.414 273 T CB 1.350 70.113 68.868 -0.174 0.000 0.935 273 T HN 0.542 nan 8.240 nan 0.000 0.544 274 G N 2.726 111.499 108.800 -0.046 0.000 4.959 274 G HA2 0.605 4.568 3.960 0.006 0.000 0.297 274 G HA3 0.605 4.568 3.960 0.006 0.000 0.297 274 G C -0.336 174.553 174.900 -0.018 0.000 1.351 274 G CA -0.667 44.414 45.100 -0.031 0.000 1.016 274 G HN 0.717 nan 8.290 nan 0.000 0.592 275 L N -3.369 117.845 121.223 -0.015 0.000 2.731 275 L HA 0.602 4.945 4.340 0.006 0.000 0.256 275 L C -2.760 174.114 176.870 0.006 0.000 0.947 275 L CA -1.983 52.855 54.840 -0.004 0.000 0.914 275 L CB 1.328 43.382 42.059 -0.009 0.000 1.470 275 L HN -0.145 nan 8.230 nan 0.000 0.421 276 P HA 0.099 nan 4.420 nan 0.000 0.231 276 P C -0.714 176.592 177.300 0.010 0.000 1.756 276 P CA 0.256 63.377 63.100 0.035 0.000 0.990 276 P CB -0.269 31.457 31.700 0.043 0.000 1.973 277 D N 0.825 121.230 120.400 0.008 0.000 2.417 277 D HA 0.017 4.660 4.640 0.006 0.000 0.250 277 D C 1.211 177.513 176.300 0.003 0.000 1.166 277 D CA -0.131 53.869 54.000 -0.001 0.000 0.881 277 D CB 0.705 41.504 40.800 -0.001 0.000 1.164 277 D HN 0.097 nan 8.370 nan 0.000 0.467 278 L N 2.924 124.140 121.223 -0.012 0.000 2.270 278 L HA -0.035 4.309 4.340 0.006 0.000 0.210 278 L C 2.313 179.185 176.870 0.002 0.000 1.104 278 L CA 0.339 55.171 54.840 -0.013 0.000 0.804 278 L CB -0.305 41.731 42.059 -0.038 0.000 0.937 278 L HN 0.481 nan 8.230 nan 0.000 0.450 279 S N -1.025 114.676 115.700 0.002 0.000 2.419 279 S HA -0.203 4.271 4.470 0.006 0.000 0.233 279 S C 2.228 176.839 174.600 0.019 0.000 1.016 279 S CA 1.686 59.891 58.200 0.008 0.000 0.974 279 S CB -0.115 63.089 63.200 0.006 0.000 0.786 279 S HN 0.396 nan 8.310 nan 0.000 0.492 280 S N 0.140 115.853 115.700 0.022 0.000 2.428 280 S HA 0.224 4.697 4.470 0.006 0.000 0.230 280 S C 0.757 175.383 174.600 0.043 0.000 1.014 280 S CA 0.197 58.417 58.200 0.033 0.000 0.957 280 S CB -0.349 62.867 63.200 0.028 0.000 0.784 280 S HN 0.540 nan 8.310 nan 0.000 0.499 281 M N 3.106 122.732 119.600 0.043 0.000 2.162 281 M HA 0.153 4.636 4.480 0.006 0.000 0.356 281 M C 0.908 177.234 176.300 0.042 0.000 1.303 281 M CA -0.295 55.037 55.300 0.053 0.000 1.116 281 M CB 1.274 33.915 32.600 0.069 0.000 1.632 281 M HN 0.371 nan 8.290 nan 0.000 0.469 282 T N -0.535 114.045 114.554 0.042 0.000 3.092 282 T HA 0.113 4.466 4.350 0.006 0.000 0.374 282 T C 0.964 175.683 174.700 0.032 0.000 1.190 282 T CA -0.173 61.947 62.100 0.033 0.000 1.021 282 T CB 0.522 69.409 68.868 0.032 0.000 1.556 282 T HN 0.711 nan 8.240 nan 0.000 0.540 283 E N 0.200 120.415 120.200 0.026 0.000 2.208 283 E HA -0.078 4.275 4.350 0.006 0.000 0.193 283 E C 2.280 178.897 176.600 0.029 0.000 0.988 283 E CA 0.805 57.219 56.400 0.024 0.000 0.828 283 E CB 0.061 29.772 29.700 0.018 0.000 0.763 283 E HN 0.658 nan 8.360 nan 0.000 0.478 284 E N 0.069 120.286 120.200 0.030 0.000 2.140 284 E HA -0.120 4.234 4.350 0.006 0.000 0.191 284 E C 1.785 178.410 176.600 0.041 0.000 0.973 284 E CA 0.410 56.828 56.400 0.031 0.000 0.829 284 E CB 0.140 29.855 29.700 0.024 0.000 0.781 284 E HN 0.064 nan 8.360 nan 0.000 0.466 285 E N 1.657 121.885 120.200 0.047 0.000 2.047 285 E HA -0.178 4.175 4.350 0.006 0.000 0.191 285 E C 1.981 178.637 176.600 0.093 0.000 0.987 285 E CA 1.329 57.767 56.400 0.063 0.000 0.799 285 E CB 0.082 29.819 29.700 0.062 0.000 0.752 285 E HN 0.181 nan 8.360 nan 0.000 0.449 286 Q N -0.335 119.513 119.800 0.080 0.000 2.124 286 Q HA -0.088 4.255 4.340 0.006 0.000 0.202 286 Q C 2.250 178.311 176.000 0.102 0.000 0.977 286 Q CA 1.238 57.095 55.803 0.089 0.000 0.850 286 Q CB -0.083 28.681 28.738 0.044 0.000 0.901 286 Q HN 0.362 nan 8.270 nan 0.000 0.429 287 I N 0.408 121.021 120.570 0.072 0.000 2.394 287 I HA -0.235 3.938 4.170 0.006 0.000 0.251 287 I C 2.212 178.373 176.117 0.073 0.000 1.136 287 I CA 0.598 61.936 61.300 0.063 0.000 1.425 287 I CB -0.188 37.836 38.000 0.040 0.000 1.079 287 I HN 0.177 nan 8.210 nan 0.000 0.425 288 A N -0.160 122.703 122.820 0.072 0.000 1.972 288 A HA -0.268 4.055 4.320 0.006 0.000 0.219 288 A C 2.158 179.771 177.584 0.049 0.000 1.169 288 A CA 1.520 53.582 52.037 0.042 0.000 0.635 288 A CB -0.718 18.298 19.000 0.026 0.000 0.810 288 A HN 0.449 nan 8.150 nan 0.000 0.446 289 Y N -0.200 120.104 120.300 0.006 0.000 2.206 289 Y HA 0.131 4.684 4.550 0.005 0.000 0.292 289 Y C 2.760 178.663 175.900 0.005 0.000 1.123 289 Y CA 0.629 58.732 58.100 0.006 0.000 1.142 289 Y CB -0.519 37.944 38.460 0.005 0.000 1.006 289 Y HN 0.294 nan 8.280 nan 0.000 0.518 290 A N -0.406 122.555 122.820 0.236 0.000 1.930 290 A HA -0.167 4.157 4.320 0.006 0.000 0.217 290 A C 2.229 179.867 177.584 0.089 0.000 1.175 290 A CA 1.756 53.873 52.037 0.134 0.000 0.627 290 A CB -0.635 18.413 19.000 0.079 0.000 0.815 290 A HN 0.481 nan 8.150 nan 0.000 0.443 291 M N -1.277 118.365 119.600 0.069 0.000 2.349 291 M HA -0.086 4.397 4.480 0.006 0.000 0.266 291 M C 2.280 178.595 176.300 0.025 0.000 1.076 291 M CA 0.751 56.073 55.300 0.037 0.000 1.126 291 M CB -0.236 32.380 32.600 0.027 0.000 1.392 291 M HN 0.416 nan 8.290 nan 0.000 0.440 292 Q N 0.141 119.952 119.800 0.018 0.000 2.124 292 Q HA -0.096 4.247 4.340 0.006 0.000 0.202 292 Q C 1.917 177.920 176.000 0.004 0.000 0.977 292 Q CA 1.367 57.157 55.803 -0.021 0.000 0.850 292 Q CB -0.074 28.603 28.738 -0.102 0.000 0.901 292 Q HN 0.578 nan 8.270 nan 0.000 0.429 293 M N -1.031 118.597 119.600 0.045 0.000 2.388 293 M HA -0.065 4.418 4.480 0.006 0.000 0.265 293 M C 2.202 178.526 176.300 0.040 0.000 1.088 293 M CA 0.615 55.948 55.300 0.055 0.000 1.134 293 M CB 0.086 32.745 32.600 0.099 0.000 1.384 293 M HN 0.014 nan 8.290 nan 0.000 0.447 294 S N 0.286 116.008 115.700 0.036 0.000 2.406 294 S HA 0.001 4.474 4.470 0.006 0.000 0.224 294 S C 1.599 176.207 174.600 0.014 0.000 1.030 294 S CA 0.776 58.990 58.200 0.024 0.000 0.958 294 S CB 0.192 63.406 63.200 0.024 0.000 0.811 294 S HN 0.284 nan 8.310 nan 0.000 0.489 295 L N 0.792 122.022 121.223 0.011 0.000 2.200 295 L HA 0.348 4.691 4.340 0.006 0.000 0.200 295 L C 1.224 178.096 176.870 0.004 0.000 1.072 295 L CA 1.254 56.096 54.840 0.004 0.000 0.787 295 L CB -0.074 41.986 42.059 0.002 0.000 0.957 295 L HN 0.159 nan 8.230 nan 0.000 0.459 296 Q N -0.639 119.162 119.800 0.002 0.000 2.341 296 Q HA 0.400 4.744 4.340 0.006 0.000 0.325 296 Q C -0.363 175.642 176.000 0.008 0.000 0.920 296 Q CA -0.133 55.670 55.803 0.000 0.000 1.065 296 Q CB 0.637 29.367 28.738 -0.013 0.000 1.218 296 Q HN 0.327 nan 8.270 nan 0.000 0.434 297 G N 0.148 108.959 108.800 0.018 0.000 3.598 297 G HA2 0.627 4.590 3.960 0.006 0.000 0.320 297 G HA3 0.627 4.590 3.960 0.006 0.000 0.320 297 G C -1.116 173.806 174.900 0.038 0.000 1.560 297 G CA -0.222 44.895 45.100 0.029 0.000 0.904 297 G HN 0.191 nan 8.290 nan 0.000 0.489 298 A N 1.731 124.579 122.820 0.046 0.000 2.518 298 A HA 0.695 5.018 4.320 0.006 0.000 0.295 298 A C -0.907 176.733 177.584 0.094 0.000 1.052 298 A CA -0.622 51.457 52.037 0.070 0.000 0.824 298 A CB 1.235 20.268 19.000 0.054 0.000 1.325 298 A HN 0.356 nan 8.150 nan 0.000 0.394 299 E N 2.147 122.415 120.200 0.114 0.000 2.267 299 E HA 0.481 4.834 4.350 0.006 0.000 0.241 299 E C -0.597 176.089 176.600 0.143 0.000 0.950 299 E CA -0.100 56.358 56.400 0.097 0.000 0.776 299 E CB 0.556 30.285 29.700 0.048 0.000 1.207 299 E HN 0.651 nan 8.360 nan 0.000 0.436 300 F N 1.197 121.148 119.950 0.002 0.000 2.423 300 F HA 0.358 4.889 4.527 0.006 0.000 0.269 300 F C 1.185 176.986 175.800 0.002 0.000 0.880 300 F CA 1.252 59.253 58.000 0.002 0.000 1.134 300 F CB 0.394 39.396 39.000 0.002 0.000 1.143 300 F HN 0.577 nan 8.300 nan 0.000 0.802 301 G N 0.953 109.906 108.800 0.254 0.000 2.804 301 G HA2 -0.331 3.632 3.960 0.006 0.000 0.230 301 G HA3 -0.331 3.632 3.960 0.006 0.000 0.230 301 G C -0.323 174.675 174.900 0.163 0.000 1.386 301 G CA 0.017 45.199 45.100 0.135 0.000 0.875 301 G HN 0.378 nan 8.290 nan 0.000 0.557 302 Q N 0.002 119.855 119.800 0.090 0.000 2.296 302 Q HA 0.611 4.955 4.340 0.006 0.000 0.273 302 Q C 1.145 177.164 176.000 0.031 0.000 0.900 302 Q CA 0.996 56.849 55.803 0.084 0.000 0.993 302 Q CB 0.448 29.221 28.738 0.059 0.000 1.132 302 Q HN 1.409 nan 8.270 nan 0.000 0.439 303 A N 0.063 122.872 122.820 -0.019 0.000 2.573 303 A HA 0.300 4.623 4.320 0.006 0.000 0.269 303 A C -0.260 177.239 177.584 -0.141 0.000 0.901 303 A CA -0.364 51.638 52.037 -0.058 0.000 1.066 303 A CB 0.493 19.463 19.000 -0.049 0.000 1.221 303 A HN 0.148 nan 8.150 nan 0.000 0.483 304 E N 0.386 120.447 120.200 -0.232 0.000 2.683 304 E HA 0.353 4.707 4.350 0.006 0.000 0.224 304 E C -0.597 175.856 176.600 -0.245 0.000 1.046 304 E CA 0.021 56.167 56.400 -0.424 0.000 0.811 304 E CB 0.639 29.666 29.700 -1.122 0.000 1.296 304 E HN 0.082 nan 8.360 nan 0.000 0.421 305 S N 2.349 117.987 115.700 -0.103 0.000 3.729 305 S HA 0.716 5.190 4.470 0.006 0.000 0.235 305 S C -0.651 173.941 174.600 -0.013 0.000 1.367 305 S CA 0.166 58.358 58.200 -0.014 0.000 0.907 305 S CB -0.348 62.849 63.200 -0.004 0.000 1.471 305 S HN 0.547 nan 8.310 nan 0.000 0.476 306 A N 0.000 122.822 122.820 0.003 0.000 2.254 306 A HA 0.000 4.323 4.320 0.006 0.000 0.244 306 A CA 0.000 52.044 52.037 0.011 0.000 0.836 306 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486