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 3ebn_1_A DATA FIRST_RESID 198 DATA SEQUENCE TTITLNVLAW LYAAVINGDR WFLNRFTTTL NDFNLVAMKY NYEPLTQDHV DATA SEQUENCE DILGPLSAQT GIAVLDMCAA LKELLQNGMN GRTILGSTIL EDEFTPFDVV 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 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.689 174.700 -0.018 0.000 1.109 198 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 198 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 199 T N 2.324 116.866 114.554 -0.019 0.000 2.761 199 T HA 0.398 4.746 4.350 -0.004 0.000 0.296 199 T C 0.427 175.116 174.700 -0.018 0.000 0.934 199 T CA -0.372 61.712 62.100 -0.026 0.000 1.091 199 T CB -0.262 68.589 68.868 -0.028 0.000 0.896 199 T HN 0.336 nan 8.240 nan 0.000 0.515 200 I N 4.373 124.930 120.570 -0.020 0.000 2.389 200 I HA 0.078 4.246 4.170 -0.004 0.000 0.295 200 I C 1.837 177.955 176.117 0.001 0.000 1.117 200 I CA 0.287 61.582 61.300 -0.008 0.000 1.317 200 I CB -0.018 37.977 38.000 -0.008 0.000 1.431 200 I HN 0.683 nan 8.210 nan 0.000 0.521 201 T N 4.867 119.426 114.554 0.008 0.000 2.665 201 T HA -0.234 4.114 4.350 -0.004 0.000 0.268 201 T C 1.877 176.599 174.700 0.037 0.000 1.035 201 T CA 1.494 63.605 62.100 0.019 0.000 1.151 201 T CB -0.234 68.645 68.868 0.019 0.000 0.862 201 T HN 0.556 nan 8.240 nan 0.000 0.438 202 L N 1.757 123.003 121.223 0.037 0.000 2.013 202 L HA -0.152 4.186 4.340 -0.004 0.000 0.212 202 L C 1.925 178.837 176.870 0.070 0.000 1.073 202 L CA 1.838 56.710 54.840 0.052 0.000 0.753 202 L CB -0.915 41.166 42.059 0.037 0.000 0.890 202 L HN 0.301 nan 8.230 nan 0.000 0.432 203 N N -1.394 117.337 118.700 0.051 0.000 2.142 203 N HA -0.164 4.574 4.740 -0.004 0.000 0.186 203 N C 1.765 177.335 175.510 0.101 0.000 1.023 203 N CA 1.284 54.370 53.050 0.061 0.000 0.852 203 N CB -0.083 38.413 38.487 0.016 0.000 0.998 203 N HN 0.241 nan 8.380 nan 0.000 0.424 204 V N 1.830 121.787 119.914 0.072 0.000 2.295 204 V HA -0.213 3.904 4.120 -0.004 0.000 0.246 204 V C 2.226 178.425 176.094 0.175 0.000 1.049 204 V CA 1.454 63.822 62.300 0.113 0.000 1.024 204 V CB -0.511 31.340 31.823 0.048 0.000 0.648 204 V HN 0.290 nan 8.190 nan 0.000 0.447 205 L N 0.004 121.302 121.223 0.125 0.000 2.083 205 L HA -0.157 4.180 4.340 -0.004 0.000 0.209 205 L C 2.703 179.724 176.870 0.252 0.000 1.083 205 L CA 1.556 56.476 54.840 0.133 0.000 0.752 205 L CB -0.762 41.386 42.059 0.148 0.000 0.899 205 L HN 0.354 nan 8.230 nan 0.000 0.433 206 A N -0.780 122.191 122.820 0.252 0.000 1.933 206 A HA -0.275 4.043 4.320 -0.004 0.000 0.218 206 A C 1.997 179.757 177.584 0.294 0.000 1.175 206 A CA 1.577 53.775 52.037 0.268 0.000 0.628 206 A CB -1.009 18.093 19.000 0.170 0.000 0.814 206 A HN 0.619 nan 8.150 nan 0.000 0.444 207 W N 0.758 122.095 121.300 0.062 0.000 2.355 207 W HA -0.149 4.511 4.660 -0.001 0.000 0.309 207 W C 1.814 178.346 176.519 0.022 0.000 1.206 207 W CA 1.833 59.198 57.345 0.032 0.000 1.284 207 W CB -0.536 28.919 29.460 -0.008 0.000 1.145 207 W HN 0.253 nan 8.180 nan 0.000 0.502 208 L N -0.643 120.547 121.223 -0.055 0.000 2.042 208 L HA -0.303 4.035 4.340 -0.004 0.000 0.210 208 L C 2.389 179.181 176.870 -0.130 0.000 1.076 208 L CA 1.575 56.218 54.840 -0.329 0.000 0.749 208 L CB -1.240 40.572 42.059 -0.411 0.000 0.893 208 L HN 0.005 nan 8.230 nan 0.000 0.432 209 Y N -0.114 120.178 120.300 -0.013 0.000 2.224 209 Y HA -0.231 4.317 4.550 -0.004 0.000 0.289 209 Y C 2.616 178.500 175.900 -0.027 0.000 1.146 209 Y CA 1.158 59.262 58.100 0.005 0.000 1.182 209 Y CB -0.638 37.832 38.460 0.016 0.000 0.983 209 Y HN 0.132 nan 8.280 nan 0.000 0.524 210 A N -0.083 122.797 122.820 0.100 0.000 1.877 210 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 210 A C 2.469 180.016 177.584 -0.062 0.000 1.186 210 A CA 1.883 53.935 52.037 0.025 0.000 0.620 210 A CB -1.284 17.737 19.000 0.034 0.000 0.822 210 A HN 0.399 nan 8.150 nan 0.000 0.443 211 A N -0.635 122.065 122.820 -0.200 0.000 1.908 211 A HA -0.024 4.294 4.320 -0.004 0.000 0.218 211 A C 2.236 179.780 177.584 -0.066 0.000 1.181 211 A CA 1.888 53.810 52.037 -0.193 0.000 0.627 211 A CB -0.900 17.909 19.000 -0.318 0.000 0.818 211 A HN 0.403 nan 8.150 nan 0.000 0.445 212 V N 0.413 120.311 119.914 -0.027 0.000 2.358 212 V HA -0.206 3.912 4.120 -0.004 0.000 0.246 212 V C 2.388 178.462 176.094 -0.034 0.000 1.047 212 V CA 1.526 63.781 62.300 -0.074 0.000 1.035 212 V CB -0.594 31.190 31.823 -0.064 0.000 0.658 212 V HN 0.509 nan 8.190 nan 0.000 0.452 213 I N 0.795 121.372 120.570 0.012 0.000 2.335 213 I HA -0.176 3.992 4.170 -0.004 0.000 0.251 213 I C 1.768 177.884 176.117 -0.000 0.000 1.129 213 I CA 1.528 62.839 61.300 0.017 0.000 1.402 213 I CB -1.098 36.925 38.000 0.037 0.000 1.069 213 I HN 0.416 nan 8.210 nan 0.000 0.424 214 N N 0.544 119.237 118.700 -0.011 0.000 2.314 214 N HA 0.091 4.829 4.740 -0.004 0.000 0.200 214 N C 1.399 176.901 175.510 -0.012 0.000 1.135 214 N CA 0.906 53.952 53.050 -0.007 0.000 0.835 214 N CB 0.913 39.398 38.487 -0.003 0.000 0.989 214 N HN 0.497 nan 8.380 nan 0.000 0.478 215 G N 0.239 109.022 108.800 -0.029 0.000 2.211 215 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.201 215 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.201 215 G C -0.305 174.562 174.900 -0.054 0.000 0.997 215 G CA -0.469 44.611 45.100 -0.033 0.000 0.652 215 G HN 0.225 nan 8.290 nan 0.000 0.500 216 D N -0.031 120.318 120.400 -0.083 0.000 2.372 216 D HA 0.613 5.251 4.640 -0.004 0.000 0.243 216 D C 1.420 177.493 176.300 -0.379 0.000 1.121 216 D CA -0.033 53.880 54.000 -0.145 0.000 0.898 216 D CB 0.833 41.582 40.800 -0.086 0.000 1.202 216 D HN 0.230 nan 8.370 nan 0.000 0.428 217 R N 1.763 122.015 120.500 -0.413 0.000 2.773 217 R HA 0.001 4.339 4.340 -0.004 0.000 0.196 217 R C 2.139 178.154 176.300 -0.474 0.000 0.938 217 R CA -0.048 55.764 56.100 -0.480 0.000 1.265 217 R CB -0.527 29.653 30.300 -0.201 0.000 1.668 217 R HN 0.674 nan 8.270 nan 0.000 0.583 218 W N 2.866 124.029 121.300 -0.228 0.000 2.292 218 W HA -0.266 4.390 4.660 -0.006 0.000 0.304 218 W C 1.086 177.694 176.519 0.148 0.000 1.228 218 W CA 1.281 58.624 57.345 -0.005 0.000 1.241 218 W CB -1.258 28.263 29.460 0.101 0.000 1.142 218 W HN 0.033 nan 8.180 nan 0.000 0.520 219 F N -0.040 119.504 119.950 -0.678 0.000 2.816 219 F HA 0.288 4.815 4.527 -0.001 0.000 0.302 219 F C 1.681 177.305 175.800 -0.294 0.000 1.178 219 F CA 0.311 57.974 58.000 -0.562 0.000 1.421 219 F CB -1.222 37.109 39.000 -1.115 0.000 1.114 219 F HN -0.138 nan 8.300 nan 0.000 0.573 220 L N -0.466 120.525 121.223 -0.386 0.000 2.467 220 L HA 0.169 4.507 4.340 -0.004 0.000 0.213 220 L C 1.125 177.858 176.870 -0.228 0.000 1.053 220 L CA -0.017 54.654 54.840 -0.282 0.000 0.847 220 L CB -0.310 41.529 42.059 -0.367 0.000 1.075 220 L HN 0.070 nan 8.230 nan 0.000 0.479 221 N N 1.015 119.593 118.700 -0.204 0.000 2.431 221 N HA 0.157 4.895 4.740 -0.004 0.000 0.289 221 N C 0.126 175.462 175.510 -0.290 0.000 1.277 221 N CA -0.515 52.433 53.050 -0.169 0.000 0.972 221 N CB 0.378 38.821 38.487 -0.073 0.000 1.143 221 N HN 0.090 nan 8.380 nan 0.000 0.578 222 R N -0.619 119.761 120.500 -0.201 0.000 2.896 222 R HA 0.221 4.558 4.340 -0.004 0.000 0.283 222 R C -0.916 175.294 176.300 -0.151 0.000 1.201 222 R CA 0.312 56.270 56.100 -0.236 0.000 1.178 222 R CB -0.002 30.254 30.300 -0.074 0.000 1.152 222 R HN 0.311 nan 8.270 nan 0.000 0.590 223 F N -0.500 119.501 119.950 0.085 0.000 2.716 223 F HA 0.238 4.763 4.527 -0.004 0.000 0.354 223 F C 0.635 176.473 175.800 0.064 0.000 1.168 223 F CA -0.914 57.147 58.000 0.101 0.000 1.045 223 F CB 1.254 40.329 39.000 0.126 0.000 1.311 223 F HN 0.713 nan 8.300 nan 0.000 0.477 224 T N 1.006 115.690 114.554 0.217 0.000 2.681 224 T HA 0.485 4.833 4.350 -0.004 0.000 0.333 224 T C 0.046 174.820 174.700 0.123 0.000 1.049 224 T CA 0.488 62.664 62.100 0.126 0.000 1.002 224 T CB 0.957 69.871 68.868 0.076 0.000 1.161 224 T HN 0.675 nan 8.240 nan 0.000 0.519 225 T N -0.206 114.399 114.554 0.086 0.000 2.821 225 T HA 0.513 4.861 4.350 -0.004 0.000 0.306 225 T C -1.103 173.639 174.700 0.070 0.000 1.313 225 T CA -0.626 61.529 62.100 0.091 0.000 1.012 225 T CB 1.416 70.370 68.868 0.144 0.000 1.298 225 T HN 0.707 nan 8.240 nan 0.000 0.502 226 T N 3.042 117.643 114.554 0.078 0.000 2.922 226 T HA 0.297 4.645 4.350 -0.004 0.000 0.285 226 T C 1.344 176.111 174.700 0.113 0.000 1.005 226 T CA -0.554 61.587 62.100 0.068 0.000 1.061 226 T CB 1.168 70.067 68.868 0.052 0.000 1.007 226 T HN 0.503 nan 8.240 nan 0.000 0.502 227 L N 2.562 123.841 121.223 0.093 0.000 2.191 227 L HA -0.041 4.297 4.340 -0.004 0.000 0.212 227 L C 1.980 178.959 176.870 0.182 0.000 1.103 227 L CA 1.704 56.626 54.840 0.136 0.000 0.769 227 L CB -0.817 41.294 42.059 0.087 0.000 0.908 227 L HN 0.577 nan 8.230 nan 0.000 0.438 228 N N -0.326 118.443 118.700 0.115 0.000 2.135 228 N HA -0.164 4.573 4.740 -0.004 0.000 0.186 228 N C 1.303 176.862 175.510 0.083 0.000 1.027 228 N CA 1.553 54.655 53.050 0.087 0.000 0.849 228 N CB 0.021 38.538 38.487 0.050 0.000 1.002 228 N HN 0.409 nan 8.380 nan 0.000 0.425 229 D N 0.314 120.765 120.400 0.086 0.000 2.117 229 D HA -0.143 4.495 4.640 -0.004 0.000 0.197 229 D C 1.683 178.030 176.300 0.078 0.000 0.987 229 D CA 0.529 54.568 54.000 0.065 0.000 0.829 229 D CB -0.552 40.285 40.800 0.061 0.000 0.961 229 D HN 0.258 nan 8.370 nan 0.000 0.460 230 F N 2.069 122.034 119.950 0.025 0.000 2.134 230 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 230 F C 1.822 177.644 175.800 0.036 0.000 1.097 230 F CA 1.204 59.221 58.000 0.028 0.000 1.264 230 F CB -0.226 38.793 39.000 0.031 0.000 1.001 230 F HN -0.162 nan 8.300 nan 0.000 0.479 231 N N 0.809 119.492 118.700 -0.028 0.000 2.309 231 N HA -0.122 4.616 4.740 -0.004 0.000 0.182 231 N C 2.054 177.489 175.510 -0.126 0.000 1.018 231 N CA 1.232 54.225 53.050 -0.095 0.000 0.876 231 N CB -0.417 38.121 38.487 0.085 0.000 0.972 231 N HN 0.384 nan 8.380 nan 0.000 0.434 232 L N 0.141 121.314 121.223 -0.083 0.000 2.056 232 L HA -0.103 4.235 4.340 -0.004 0.000 0.207 232 L C 2.131 178.939 176.870 -0.103 0.000 1.078 232 L CA 0.746 55.545 54.840 -0.068 0.000 0.749 232 L CB -0.288 41.748 42.059 -0.038 0.000 0.901 232 L HN -0.030 nan 8.230 nan 0.000 0.433 233 V N -0.167 119.657 119.914 -0.150 0.000 2.379 233 V HA -0.224 3.894 4.120 -0.004 0.000 0.245 233 V C 2.729 178.740 176.094 -0.138 0.000 1.044 233 V CA 1.612 63.842 62.300 -0.117 0.000 1.036 233 V CB -0.765 30.978 31.823 -0.133 0.000 0.664 233 V HN 0.454 nan 8.190 nan 0.000 0.453 234 A N -0.006 122.568 122.820 -0.411 0.000 1.883 234 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 234 A C 2.235 179.799 177.584 -0.033 0.000 1.186 234 A CA 2.382 54.208 52.037 -0.351 0.000 0.624 234 A CB -0.515 18.185 19.000 -0.501 0.000 0.822 234 A HN 0.509 nan 8.150 nan 0.000 0.444 235 M N -1.391 118.179 119.600 -0.050 0.000 2.296 235 M HA -0.123 4.355 4.480 -0.004 0.000 0.265 235 M C 2.127 178.398 176.300 -0.049 0.000 1.064 235 M CA 1.705 57.001 55.300 -0.007 0.000 1.109 235 M CB -0.386 32.202 32.600 -0.020 0.000 1.396 235 M HN 0.337 nan 8.290 nan 0.000 0.430 236 K N 0.215 120.538 120.400 -0.129 0.000 2.152 236 K HA -0.146 4.172 4.320 -0.004 0.000 0.206 236 K C 0.447 176.747 176.600 -0.499 0.000 1.048 236 K CA 1.389 57.478 56.287 -0.330 0.000 0.933 236 K CB 0.076 32.309 32.500 -0.445 0.000 0.721 236 K HN 0.340 nan 8.250 nan 0.000 0.447 237 Y N 0.205 120.502 120.300 -0.004 0.000 2.720 237 Y HA 0.236 4.784 4.550 -0.004 0.000 0.277 237 Y C -0.214 175.801 175.900 0.192 0.000 1.144 237 Y CA -0.752 57.392 58.100 0.073 0.000 1.221 237 Y CB 0.225 38.704 38.460 0.032 0.000 1.163 237 Y HN 0.030 nan 8.280 nan 0.000 0.537 238 N N -0.568 118.246 118.700 0.191 0.000 2.735 238 N HA -0.268 4.470 4.740 -0.004 0.000 0.248 238 N C -1.226 174.411 175.510 0.212 0.000 1.083 238 N CA 0.764 53.909 53.050 0.159 0.000 0.703 238 N CB -1.904 36.645 38.487 0.102 0.000 1.005 238 N HN 0.366 nan 8.380 nan 0.000 0.550 239 Y N 0.733 121.068 120.300 0.058 0.000 2.376 239 Y HA 0.233 4.781 4.550 -0.003 0.000 0.325 239 Y C 1.207 177.143 175.900 0.060 0.000 1.199 239 Y CA -1.099 57.038 58.100 0.063 0.000 1.206 239 Y CB 0.714 39.213 38.460 0.065 0.000 1.229 239 Y HN 0.072 nan 8.280 nan 0.000 0.480 240 E N 4.408 124.715 120.200 0.177 0.000 2.452 240 E HA 0.076 4.423 4.350 -0.004 0.000 0.261 240 E C -2.527 174.208 176.600 0.225 0.000 0.987 240 E CA -1.342 55.153 56.400 0.157 0.000 0.926 240 E CB 0.527 30.299 29.700 0.120 0.000 0.934 240 E HN 0.296 nan 8.360 nan 0.000 0.452 241 P HA 0.095 nan 4.420 nan 0.000 0.275 241 P C -0.821 176.666 177.300 0.311 0.000 1.228 241 P CA -0.404 62.822 63.100 0.211 0.000 0.786 241 P CB 0.482 32.266 31.700 0.139 0.000 0.927 242 L N 3.282 124.736 121.223 0.384 0.000 2.305 242 L HA 0.392 4.730 4.340 -0.004 0.000 0.281 242 L C 0.519 177.548 176.870 0.264 0.000 1.085 242 L CA 0.393 55.497 54.840 0.439 0.000 0.813 242 L CB 0.520 42.808 42.059 0.382 0.000 1.157 242 L HN 0.473 nan 8.230 nan 0.000 0.436 243 T N 0.591 115.221 114.554 0.127 0.000 2.936 243 T HA 0.261 4.609 4.350 -0.004 0.000 0.282 243 T C 0.643 175.310 174.700 -0.055 0.000 1.003 243 T CA -0.460 61.578 62.100 -0.103 0.000 1.005 243 T CB 1.269 69.912 68.868 -0.375 0.000 1.097 243 T HN 0.550 nan 8.240 nan 0.000 0.532 244 Q N 0.248 120.020 119.800 -0.046 0.000 2.170 244 Q HA -0.110 4.228 4.340 -0.004 0.000 0.203 244 Q C 1.630 177.620 176.000 -0.017 0.000 0.976 244 Q CA 2.108 57.903 55.803 -0.014 0.000 0.858 244 Q CB -0.833 27.898 28.738 -0.011 0.000 0.907 244 Q HN 0.893 nan 8.270 nan 0.000 0.433 245 D N -1.274 119.084 120.400 -0.070 0.000 2.097 245 D HA -0.180 4.458 4.640 -0.004 0.000 0.197 245 D C 1.479 177.815 176.300 0.060 0.000 0.984 245 D CA 1.300 55.281 54.000 -0.033 0.000 0.826 245 D CB -0.048 40.705 40.800 -0.080 0.000 0.973 245 D HN 0.395 nan 8.370 nan 0.000 0.460 246 H N -0.256 118.842 119.070 0.046 0.000 2.289 246 H HA -0.099 4.455 4.556 -0.004 0.000 0.296 246 H C 2.431 177.768 175.328 0.015 0.000 1.091 246 H CA 1.242 57.317 56.048 0.045 0.000 1.274 246 H CB -0.885 28.910 29.762 0.055 0.000 1.364 246 H HN 0.093 nan 8.280 nan 0.000 0.490 247 V N 1.394 121.389 119.914 0.136 0.000 2.287 247 V HA -0.238 3.879 4.120 -0.004 0.000 0.248 247 V C 2.042 178.153 176.094 0.028 0.000 1.053 247 V CA 2.202 64.530 62.300 0.046 0.000 1.027 247 V CB -0.332 31.503 31.823 0.021 0.000 0.646 247 V HN 0.394 nan 8.190 nan 0.000 0.447 248 D N -0.576 119.845 120.400 0.036 0.000 2.183 248 D HA -0.071 4.567 4.640 -0.004 0.000 0.203 248 D C 1.912 178.229 176.300 0.028 0.000 0.969 248 D CA 0.916 54.931 54.000 0.024 0.000 0.842 248 D CB -0.075 40.739 40.800 0.024 0.000 0.957 248 D HN 0.362 nan 8.370 nan 0.000 0.484 249 I N 0.582 121.186 120.570 0.057 0.000 2.493 249 I HA -0.151 4.017 4.170 -0.004 0.000 0.254 249 I C 2.067 178.166 176.117 -0.029 0.000 1.160 249 I CA 0.685 62.018 61.300 0.054 0.000 1.445 249 I CB -0.040 38.047 38.000 0.145 0.000 1.086 249 I HN -0.048 nan 8.210 nan 0.000 0.433 250 L N -0.423 120.785 121.223 -0.025 0.000 2.599 250 L HA 0.103 4.441 4.340 -0.004 0.000 0.230 250 L C 2.374 179.206 176.870 -0.063 0.000 1.141 250 L CA 0.364 55.165 54.840 -0.066 0.000 0.877 250 L CB -0.829 41.200 42.059 -0.051 0.000 1.009 250 L HN 0.284 nan 8.230 nan 0.000 0.447 251 G N 1.468 110.242 108.800 -0.044 0.000 2.469 251 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.219 251 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.219 251 G C -0.675 174.196 174.900 -0.048 0.000 1.150 251 G CA 0.691 45.768 45.100 -0.037 0.000 0.763 251 G HN 0.326 nan 8.290 nan 0.000 0.561 252 P HA -0.067 nan 4.420 nan 0.000 0.215 252 P C 2.032 179.291 177.300 -0.068 0.000 1.157 252 P CA 0.772 63.831 63.100 -0.067 0.000 0.868 252 P CB -0.137 31.507 31.700 -0.094 0.000 0.788 253 L N -1.276 119.896 121.223 -0.085 0.000 2.141 253 L HA -0.116 4.222 4.340 -0.004 0.000 0.209 253 L C 2.573 179.408 176.870 -0.058 0.000 1.094 253 L CA 1.452 56.246 54.840 -0.075 0.000 0.763 253 L CB -0.954 41.052 42.059 -0.089 0.000 0.908 253 L HN 0.058 nan 8.230 nan 0.000 0.437 254 S N -0.175 115.493 115.700 -0.054 0.000 2.383 254 S HA -0.108 4.360 4.470 -0.004 0.000 0.227 254 S C 2.082 176.661 174.600 -0.036 0.000 1.026 254 S CA 1.112 59.286 58.200 -0.043 0.000 0.981 254 S CB 0.019 63.195 63.200 -0.040 0.000 0.818 254 S HN 0.423 nan 8.310 nan 0.000 0.472 255 A N 0.606 123.405 122.820 -0.035 0.000 1.968 255 A HA 0.007 4.325 4.320 -0.004 0.000 0.217 255 A C 2.082 179.648 177.584 -0.029 0.000 1.169 255 A CA 1.370 53.389 52.037 -0.029 0.000 0.638 255 A CB -0.680 18.304 19.000 -0.026 0.000 0.812 255 A HN 0.703 nan 8.150 nan 0.000 0.446 256 Q N -0.146 119.634 119.800 -0.035 0.000 2.311 256 Q HA -0.113 4.225 4.340 -0.004 0.000 0.203 256 Q C 1.790 177.771 176.000 -0.032 0.000 0.954 256 Q CA 1.822 57.605 55.803 -0.033 0.000 0.885 256 Q CB -0.076 28.639 28.738 -0.039 0.000 0.963 256 Q HN 0.731 nan 8.270 nan 0.000 0.471 257 T N -5.390 109.143 114.554 -0.033 0.000 3.015 257 T HA 0.305 4.653 4.350 -0.004 0.000 0.250 257 T C 1.283 175.966 174.700 -0.028 0.000 1.057 257 T CA 0.584 62.666 62.100 -0.031 0.000 1.066 257 T CB 0.654 69.501 68.868 -0.035 0.000 0.959 257 T HN 0.405 nan 8.240 nan 0.000 0.488 258 G N 1.758 110.542 108.800 -0.027 0.000 2.143 258 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.249 258 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.249 258 G C -0.060 174.826 174.900 -0.023 0.000 0.981 258 G CA 0.181 45.267 45.100 -0.023 0.000 0.665 258 G HN 1.117 nan 8.290 nan 0.000 0.528 259 I N -0.195 120.359 120.570 -0.027 0.000 2.410 259 I HA 0.862 5.030 4.170 -0.004 0.000 0.286 259 I C 0.427 176.526 176.117 -0.030 0.000 1.009 259 I CA -0.709 60.575 61.300 -0.026 0.000 1.111 259 I CB 1.110 39.093 38.000 -0.028 0.000 1.262 259 I HN 0.837 nan 8.210 nan 0.000 0.443 260 A N 5.387 128.192 122.820 -0.026 0.000 2.583 260 A HA 0.233 4.551 4.320 -0.004 0.000 0.231 260 A C 1.299 178.859 177.584 -0.040 0.000 1.065 260 A CA 0.381 52.401 52.037 -0.028 0.000 0.760 260 A CB 0.106 19.094 19.000 -0.020 0.000 1.001 260 A HN 0.876 nan 8.150 nan 0.000 0.509 261 V N 2.494 122.379 119.914 -0.047 0.000 2.233 261 V HA -0.279 3.839 4.120 -0.004 0.000 0.247 261 V C 2.442 178.480 176.094 -0.094 0.000 1.050 261 V CA 2.376 64.635 62.300 -0.070 0.000 1.010 261 V CB -1.055 30.729 31.823 -0.064 0.000 0.637 261 V HN 0.800 nan 8.190 nan 0.000 0.444 262 L N -0.205 120.973 121.223 -0.074 0.000 2.187 262 L HA -0.198 4.140 4.340 -0.004 0.000 0.213 262 L C 2.282 179.122 176.870 -0.049 0.000 1.100 262 L CA 1.330 56.125 54.840 -0.075 0.000 0.765 262 L CB -0.688 41.353 42.059 -0.031 0.000 0.904 262 L HN 0.403 nan 8.230 nan 0.000 0.437 263 D N -0.349 120.031 120.400 -0.034 0.000 2.149 263 D HA -0.161 4.477 4.640 -0.004 0.000 0.201 263 D C 2.112 178.396 176.300 -0.026 0.000 0.972 263 D CA 1.047 55.039 54.000 -0.013 0.000 0.835 263 D CB 0.150 40.943 40.800 -0.011 0.000 0.966 263 D HN 0.200 nan 8.370 nan 0.000 0.476 264 M N 0.330 119.898 119.600 -0.053 0.000 2.175 264 M HA -0.093 4.385 4.480 -0.004 0.000 0.264 264 M C 2.087 178.337 176.300 -0.084 0.000 1.063 264 M CA 1.112 56.377 55.300 -0.059 0.000 1.119 264 M CB -0.478 32.080 32.600 -0.070 0.000 1.377 264 M HN -0.013 nan 8.290 nan 0.000 0.415 265 C N -0.158 119.044 119.300 -0.164 0.000 2.429 265 C HA -0.056 4.402 4.460 -0.004 0.000 0.277 265 C C 2.870 177.858 174.990 -0.003 0.000 1.262 265 C CA 0.972 59.806 59.018 -0.307 0.000 1.733 265 C CB -1.722 25.679 27.740 -0.565 0.000 2.010 265 C HN 0.707 nan 8.230 nan 0.000 0.483 266 A N 0.541 123.385 122.820 0.041 0.000 1.902 266 A HA 0.039 4.357 4.320 -0.004 0.000 0.217 266 A C 2.376 180.020 177.584 0.100 0.000 1.181 266 A CA 2.113 54.222 52.037 0.120 0.000 0.623 266 A CB -0.942 18.127 19.000 0.114 0.000 0.818 266 A HN 0.577 nan 8.150 nan 0.000 0.443 267 A N -0.335 122.514 122.820 0.048 0.000 1.883 267 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 267 A C 2.233 179.842 177.584 0.043 0.000 1.186 267 A CA 1.606 53.662 52.037 0.031 0.000 0.624 267 A CB -0.646 18.357 19.000 0.006 0.000 0.822 267 A HN 0.525 nan 8.150 nan 0.000 0.444 268 L N -0.651 120.609 121.223 0.062 0.000 2.017 268 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 268 L C 2.644 179.560 176.870 0.077 0.000 1.073 268 L CA 2.213 57.103 54.840 0.083 0.000 0.745 268 L CB -0.431 41.724 42.059 0.159 0.000 0.894 268 L HN 0.525 nan 8.230 nan 0.000 0.432 269 K N 0.047 120.556 120.400 0.181 0.000 2.044 269 K HA -0.316 4.002 4.320 -0.004 0.000 0.210 269 K C 1.940 178.551 176.600 0.018 0.000 1.049 269 K CA 2.250 58.601 56.287 0.106 0.000 0.927 269 K CB -0.052 32.566 32.500 0.196 0.000 0.713 269 K HN 0.212 nan 8.250 nan 0.000 0.443 270 E N 0.882 121.115 120.200 0.054 0.000 2.077 270 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 270 E C 2.047 178.637 176.600 -0.017 0.000 0.989 270 E CA 1.239 57.663 56.400 0.040 0.000 0.800 270 E CB -0.236 29.501 29.700 0.061 0.000 0.746 270 E HN 0.370 nan 8.360 nan 0.000 0.452 271 L N -0.141 121.061 121.223 -0.035 0.000 2.083 271 L HA -0.164 4.174 4.340 -0.004 0.000 0.209 271 L C 2.492 179.275 176.870 -0.146 0.000 1.083 271 L CA 0.944 55.747 54.840 -0.061 0.000 0.752 271 L CB -0.380 41.657 42.059 -0.037 0.000 0.899 271 L HN 0.215 nan 8.230 nan 0.000 0.433 272 L N -1.081 119.988 121.223 -0.257 0.000 2.072 272 L HA -0.188 4.149 4.340 -0.004 0.000 0.205 272 L C 2.637 179.154 176.870 -0.587 0.000 1.079 272 L CA 1.178 55.684 54.840 -0.557 0.000 0.752 272 L CB -0.380 41.195 42.059 -0.806 0.000 0.906 272 L HN 0.303 nan 8.230 nan 0.000 0.436 273 Q N -0.347 119.284 119.800 -0.281 0.000 2.096 273 Q HA -0.070 4.268 4.340 -0.004 0.000 0.197 273 Q C 1.320 177.308 176.000 -0.020 0.000 0.964 273 Q CA 1.073 56.835 55.803 -0.068 0.000 0.838 273 Q CB 0.123 28.882 28.738 0.035 0.000 0.906 273 Q HN 0.474 nan 8.270 nan 0.000 0.444 274 N N -0.700 117.982 118.700 -0.029 0.000 2.205 274 N HA 0.148 4.886 4.740 -0.004 0.000 0.201 274 N C 0.285 175.788 175.510 -0.012 0.000 1.128 274 N CA 0.866 53.916 53.050 -0.001 0.000 0.867 274 N CB 1.520 40.020 38.487 0.021 0.000 0.996 274 N HN 0.224 nan 8.380 nan 0.000 0.503 275 G N 1.296 110.070 108.800 -0.043 0.000 2.828 275 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.463 275 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.463 275 G C 0.484 175.374 174.900 -0.016 0.000 1.394 275 G CA -0.084 44.998 45.100 -0.030 0.000 0.862 275 G HN 0.149 nan 8.290 nan 0.000 0.540 276 M N 0.147 119.743 119.600 -0.007 0.000 2.465 276 M HA 0.171 4.648 4.480 -0.004 0.000 0.249 276 M C 1.129 177.430 176.300 0.003 0.000 1.130 276 M CA 0.686 55.986 55.300 -0.001 0.000 1.067 276 M CB -0.092 32.511 32.600 0.005 0.000 1.394 276 M HN 0.694 nan 8.290 nan 0.000 0.483 277 N N 1.426 120.129 118.700 0.005 0.000 2.714 277 N HA -0.199 4.538 4.740 -0.004 0.000 0.252 277 N C 0.663 176.177 175.510 0.007 0.000 1.014 277 N CA 0.604 53.658 53.050 0.007 0.000 0.735 277 N CB -1.499 36.992 38.487 0.006 0.000 0.924 277 N HN 0.681 nan 8.380 nan 0.000 0.540 278 G N -1.738 107.067 108.800 0.008 0.000 2.253 278 G HA2 -0.413 3.545 3.960 -0.004 0.000 0.251 278 G HA3 -0.413 3.545 3.960 -0.004 0.000 0.251 278 G C 0.419 175.323 174.900 0.007 0.000 0.998 278 G CA 0.562 45.667 45.100 0.008 0.000 0.621 278 G HN 0.552 nan 8.290 nan 0.000 0.524 279 R N 1.513 122.017 120.500 0.006 0.000 2.679 279 R HA 0.590 4.927 4.340 -0.004 0.000 0.269 279 R C 1.010 177.314 176.300 0.007 0.000 1.076 279 R CA 0.956 57.059 56.100 0.004 0.000 1.160 279 R CB 0.583 30.883 30.300 0.001 0.000 1.054 279 R HN 0.457 nan 8.270 nan 0.000 0.507 280 T N -0.883 113.674 114.554 0.006 0.000 2.926 280 T HA 0.648 4.996 4.350 -0.004 0.000 0.289 280 T C -0.073 174.631 174.700 0.008 0.000 1.054 280 T CA -0.861 61.245 62.100 0.010 0.000 1.015 280 T CB 1.095 69.970 68.868 0.010 0.000 1.167 280 T HN 0.325 nan 8.240 nan 0.000 0.526 281 I N 1.808 122.385 120.570 0.012 0.000 2.447 281 I HA 0.322 4.490 4.170 -0.004 0.000 0.287 281 I C 0.060 176.180 176.117 0.005 0.000 1.023 281 I CA -1.089 60.215 61.300 0.007 0.000 1.083 281 I CB 1.575 39.583 38.000 0.014 0.000 1.245 281 I HN 0.751 nan 8.210 nan 0.000 0.434 282 L N 6.825 128.044 121.223 -0.008 0.000 3.742 282 L HA -0.328 4.010 4.340 -0.004 0.000 0.431 282 L C 1.297 178.164 176.870 -0.004 0.000 1.220 282 L CA 0.802 55.632 54.840 -0.016 0.000 0.863 282 L CB -1.629 40.409 42.059 -0.034 0.000 1.751 282 L HN 1.165 nan 8.230 nan 0.000 0.922 283 G N -1.460 107.341 108.800 0.002 0.000 2.347 283 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.247 283 G HA3 -0.391 3.567 3.960 -0.004 0.000 0.247 283 G C 0.397 175.307 174.900 0.017 0.000 1.037 283 G CA 0.615 45.719 45.100 0.008 0.000 0.622 283 G HN 0.722 nan 8.290 nan 0.000 0.521 284 S N 0.648 116.363 115.700 0.025 0.000 2.576 284 S HA 0.497 4.965 4.470 -0.004 0.000 0.276 284 S C 1.765 176.383 174.600 0.030 0.000 1.339 284 S CA 1.101 59.322 58.200 0.035 0.000 1.039 284 S CB 1.075 64.307 63.200 0.054 0.000 0.902 284 S HN 1.169 nan 8.310 nan 0.000 0.516 285 T N 1.366 115.938 114.554 0.030 0.000 3.081 285 T HA 0.270 4.618 4.350 -0.004 0.000 0.250 285 T C 0.384 175.103 174.700 0.032 0.000 1.100 285 T CA -0.019 62.097 62.100 0.027 0.000 1.038 285 T CB -0.777 68.105 68.868 0.023 0.000 0.962 285 T HN 0.598 nan 8.240 nan 0.000 0.516 286 I N -1.883 118.711 120.570 0.041 0.000 3.002 286 I HA 0.593 4.761 4.170 -0.004 0.000 0.310 286 I C -0.863 175.292 176.117 0.064 0.000 1.087 286 I CA -2.060 59.269 61.300 0.049 0.000 1.017 286 I CB 1.485 39.512 38.000 0.045 0.000 1.226 286 I HN -0.161 nan 8.210 nan 0.000 0.443 287 L N 3.672 124.942 121.223 0.080 0.000 2.342 287 L HA 0.307 4.645 4.340 -0.004 0.000 0.285 287 L C 0.112 177.042 176.870 0.100 0.000 1.095 287 L CA -0.226 54.677 54.840 0.104 0.000 0.843 287 L CB -0.301 41.851 42.059 0.155 0.000 1.201 287 L HN 0.558 nan 8.230 nan 0.000 0.445 288 E N 3.678 123.946 120.200 0.114 0.000 2.344 288 E HA 0.017 4.365 4.350 -0.004 0.000 0.270 288 E C -0.118 176.553 176.600 0.119 0.000 1.021 288 E CA 0.025 56.502 56.400 0.129 0.000 0.887 288 E CB 1.290 31.141 29.700 0.252 0.000 0.997 288 E HN 0.535 nan 8.360 nan 0.000 0.429 289 D N 1.917 122.335 120.400 0.030 0.000 2.650 289 D HA 0.011 4.649 4.640 -0.004 0.000 0.265 289 D C 0.176 176.432 176.300 -0.075 0.000 1.339 289 D CA -0.151 53.849 54.000 -0.001 0.000 0.816 289 D CB 0.344 41.106 40.800 -0.063 0.000 1.091 289 D HN 0.131 nan 8.370 nan 0.000 0.483 290 E N -0.081 120.003 120.200 -0.193 0.000 2.447 290 E HA 0.140 4.487 4.350 -0.004 0.000 0.195 290 E C -0.161 176.150 176.600 -0.483 0.000 1.028 290 E CA 0.120 56.277 56.400 -0.405 0.000 0.876 290 E CB 0.117 29.452 29.700 -0.609 0.000 0.885 290 E HN 0.355 nan 8.360 nan 0.000 0.500 291 F N 1.331 121.288 119.950 0.012 0.000 2.415 291 F HA 0.242 4.766 4.527 -0.004 0.000 0.348 291 F C 1.176 176.996 175.800 0.033 0.000 1.119 291 F CA -1.032 56.982 58.000 0.023 0.000 1.069 291 F CB 1.098 40.108 39.000 0.017 0.000 1.124 291 F HN -0.308 nan 8.300 nan 0.000 0.472 292 T N -0.199 114.489 114.554 0.225 0.000 2.847 292 T HA 0.293 4.641 4.350 -0.004 0.000 0.279 292 T C -2.011 172.797 174.700 0.180 0.000 0.984 292 T CA -1.925 60.297 62.100 0.203 0.000 0.988 292 T CB 1.482 70.505 68.868 0.258 0.000 1.040 292 T HN 0.264 nan 8.240 nan 0.000 0.528 293 P HA -0.011 nan 4.420 nan 0.000 0.218 293 P C 0.901 178.035 177.300 -0.277 0.000 1.148 293 P CA 1.144 64.144 63.100 -0.167 0.000 0.822 293 P CB -0.186 31.292 31.700 -0.370 0.000 0.784 294 F N -1.045 118.927 119.950 0.035 0.000 2.558 294 F HA -0.035 4.490 4.527 -0.004 0.000 0.298 294 F C 1.843 177.667 175.800 0.040 0.000 1.119 294 F CA 0.660 58.679 58.000 0.032 0.000 1.451 294 F CB -0.712 38.305 39.000 0.029 0.000 1.091 294 F HN -0.113 nan 8.300 nan 0.000 0.563 295 D N 0.115 120.642 120.400 0.212 0.000 2.162 295 D HA -0.077 4.561 4.640 -0.004 0.000 0.203 295 D C 2.492 178.838 176.300 0.075 0.000 0.967 295 D CA 1.020 55.125 54.000 0.174 0.000 0.840 295 D CB -0.334 40.629 40.800 0.272 0.000 0.972 295 D HN 0.099 nan 8.370 nan 0.000 0.482 296 V N 0.822 120.753 119.914 0.028 0.000 2.548 296 V HA -0.084 4.034 4.120 -0.004 0.000 0.249 296 V C 1.507 177.571 176.094 -0.049 0.000 1.055 296 V CA 0.594 62.867 62.300 -0.045 0.000 1.065 296 V CB -0.205 31.582 31.823 -0.061 0.000 0.681 296 V HN -0.051 nan 8.190 nan 0.000 0.462 297 V N 0.000 119.886 119.914 -0.047 0.000 2.409 297 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 297 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 297 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 297 V HN 0.000 nan 8.190 nan 0.000 0.556