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 1my7_1_A DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RRSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE DTDDRHR 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.699 174.700 -0.001 0.000 1.109 191 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 191 T CB 0.000 68.868 68.868 0.001 0.000 0.612 192 A N 0.292 123.110 122.820 -0.002 0.000 2.211 192 A HA 0.545 4.866 4.320 0.001 0.000 0.208 192 A C 1.592 179.174 177.584 -0.003 0.000 1.250 192 A CA 0.669 52.705 52.037 -0.002 0.000 0.935 192 A CB 0.197 19.195 19.000 -0.002 0.000 0.982 192 A HN 0.538 nan 8.150 nan 0.000 0.490 193 E N -0.276 119.921 120.200 -0.005 0.000 2.175 193 E HA 0.275 4.626 4.350 0.001 0.000 0.193 193 E C -0.341 176.255 176.600 -0.007 0.000 0.962 193 E CA -0.372 56.025 56.400 -0.006 0.000 0.981 193 E CB -0.100 29.596 29.700 -0.008 0.000 1.093 193 E HN 0.356 nan 8.360 nan 0.000 0.483 194 L N 2.501 123.718 121.223 -0.010 0.000 2.534 194 L HA 0.118 4.459 4.340 0.001 0.000 0.271 194 L C 0.110 176.974 176.870 -0.009 0.000 1.178 194 L CA 0.468 55.301 54.840 -0.012 0.000 0.907 194 L CB 0.004 42.052 42.059 -0.018 0.000 1.164 194 L HN 0.080 nan 8.230 nan 0.000 0.482 195 K N 4.788 125.183 120.400 -0.007 0.000 2.553 195 K HA 0.455 4.776 4.320 0.001 0.000 0.250 195 K C -1.221 175.379 176.600 -0.000 0.000 0.953 195 K CA -0.622 55.664 56.287 -0.003 0.000 0.800 195 K CB 1.627 34.128 32.500 0.001 0.000 1.243 195 K HN 0.448 nan 8.250 nan 0.000 0.435 196 I N 4.666 125.236 120.570 0.001 0.000 2.352 196 I HA 0.090 4.261 4.170 0.001 0.000 0.290 196 I C 0.835 176.963 176.117 0.019 0.000 1.036 196 I CA -0.660 60.646 61.300 0.010 0.000 1.336 196 I CB 0.947 38.952 38.000 0.010 0.000 1.407 196 I HN 0.760 nan 8.210 nan 0.000 0.497 197 C N 4.833 124.148 119.300 0.026 0.000 2.525 197 C HA 0.238 4.698 4.460 0.001 0.000 0.291 197 C C 1.109 176.118 174.990 0.032 0.000 1.351 197 C CA 0.060 59.093 59.018 0.026 0.000 1.771 197 C CB -0.377 27.379 27.740 0.027 0.000 2.177 197 C HN 0.764 nan 8.230 nan 0.000 0.510 198 R N -0.061 120.465 120.500 0.044 0.000 2.687 198 R HA 0.505 4.846 4.340 0.001 0.000 0.265 198 R C -2.092 174.251 176.300 0.072 0.000 1.048 198 R CA -0.056 56.074 56.100 0.049 0.000 0.884 198 R CB 1.572 31.896 30.300 0.041 0.000 1.258 198 R HN 0.175 nan 8.270 nan 0.000 0.469 199 V N 0.999 120.958 119.914 0.075 0.000 3.078 199 V HA 0.471 4.592 4.120 0.001 0.000 0.311 199 V C 0.524 176.665 176.094 0.079 0.000 1.138 199 V CA -0.668 61.694 62.300 0.102 0.000 1.007 199 V CB 2.033 33.933 31.823 0.129 0.000 1.045 199 V HN 0.981 nan 8.190 nan 0.000 0.432 200 N N 1.523 120.278 118.700 0.091 0.000 2.376 200 N HA -0.018 4.723 4.740 0.001 0.000 0.177 200 N C 0.449 175.981 175.510 0.037 0.000 1.024 200 N CA 0.727 53.800 53.050 0.038 0.000 0.893 200 N CB 0.140 38.639 38.487 0.019 0.000 0.980 200 N HN 0.967 nan 8.380 nan 0.000 0.439 201 R N -1.440 119.107 120.500 0.079 0.000 2.643 201 R HA 0.494 4.835 4.340 0.001 0.000 0.269 201 R C -0.822 175.552 176.300 0.123 0.000 1.037 201 R CA -0.815 55.325 56.100 0.067 0.000 0.894 201 R CB 1.189 31.527 30.300 0.064 0.000 1.238 201 R HN -0.186 nan 8.270 nan 0.000 0.459 202 R N 0.479 120.978 120.500 -0.002 0.000 2.577 202 R HA 0.215 4.556 4.340 0.001 0.000 0.344 202 R C -0.565 175.380 176.300 -0.591 0.000 1.037 202 R CA 0.087 56.141 56.100 -0.076 0.000 1.102 202 R CB 1.223 31.495 30.300 -0.047 0.000 1.313 202 R HN 0.811 nan 8.270 nan 0.000 0.561 203 S N -1.537 113.753 115.700 -0.684 0.000 2.596 203 S HA 0.885 5.356 4.470 0.001 0.000 0.270 203 S C -0.386 173.892 174.600 -0.537 0.000 1.155 203 S CA -0.584 57.039 58.200 -0.961 0.000 0.827 203 S CB 2.614 65.543 63.200 -0.452 0.000 1.130 203 S HN 0.163 nan 8.310 nan 0.000 0.467 204 G N 0.152 108.742 108.800 -0.350 0.000 2.441 204 G HA2 0.531 4.492 3.960 0.001 0.000 0.294 204 G HA3 0.531 4.492 3.960 0.001 0.000 0.294 204 G C -0.953 174.055 174.900 0.179 0.000 1.393 204 G CA -0.127 45.026 45.100 0.087 0.000 0.796 204 G HN 1.311 nan 8.290 nan 0.000 0.494 205 S N -1.167 114.660 115.700 0.211 0.000 2.549 205 S HA 0.167 4.638 4.470 0.001 0.000 0.286 205 S C 1.931 176.736 174.600 0.341 0.000 1.314 205 S CA 0.178 58.502 58.200 0.206 0.000 1.062 205 S CB -0.117 63.165 63.200 0.137 0.000 0.865 205 S HN 1.677 nan 8.310 nan 0.000 0.498 206 C N 4.960 124.393 119.300 0.222 0.000 2.466 206 C HA 0.145 4.606 4.460 0.001 0.000 0.283 206 C C 1.883 176.877 174.990 0.006 0.000 1.472 206 C CA -0.116 58.938 59.018 0.060 0.000 1.765 206 C CB -1.877 25.859 27.740 -0.007 0.000 1.724 206 C HN 0.836 nan 8.230 nan 0.000 0.560 207 L N 1.310 122.580 121.223 0.078 0.000 2.591 207 L HA 0.324 4.665 4.340 0.001 0.000 0.228 207 L C 1.722 178.646 176.870 0.089 0.000 1.133 207 L CA 0.718 55.594 54.840 0.061 0.000 0.880 207 L CB -1.147 40.949 42.059 0.062 0.000 1.033 207 L HN 0.691 nan 8.230 nan 0.000 0.450 208 G N 0.154 109.048 108.800 0.157 0.000 2.698 208 G HA2 -0.048 3.913 3.960 0.001 0.000 0.233 208 G HA3 -0.048 3.913 3.960 0.001 0.000 0.233 208 G C 0.674 175.646 174.900 0.119 0.000 1.352 208 G CA -0.255 44.944 45.100 0.166 0.000 0.879 208 G HN 0.627 nan 8.290 nan 0.000 0.567 209 G N -1.672 107.183 108.800 0.092 0.000 2.176 209 G HA2 -0.165 3.796 3.960 0.001 0.000 0.253 209 G HA3 -0.165 3.796 3.960 0.001 0.000 0.253 209 G C 0.094 175.030 174.900 0.061 0.000 0.979 209 G CA 1.161 46.304 45.100 0.073 0.000 0.641 209 G HN 1.277 nan 8.290 nan 0.000 0.530 210 D N 0.799 121.238 120.400 0.066 0.000 2.304 210 D HA 0.378 5.018 4.640 0.001 0.000 0.250 210 D C 0.433 176.719 176.300 -0.023 0.000 1.107 210 D CA -0.093 53.937 54.000 0.051 0.000 0.885 210 D CB 1.320 42.184 40.800 0.107 0.000 1.192 210 D HN 0.488 nan 8.370 nan 0.000 0.436 211 E N 2.127 122.320 120.200 -0.012 0.000 2.259 211 E HA 0.183 4.534 4.350 0.001 0.000 0.281 211 E C -0.634 175.910 176.600 -0.092 0.000 1.037 211 E CA -0.493 55.868 56.400 -0.064 0.000 0.854 211 E CB 0.502 30.227 29.700 0.043 0.000 1.051 211 E HN 0.246 nan 8.360 nan 0.000 0.409 212 I N 5.036 125.379 120.570 -0.378 0.000 2.433 212 I HA 0.275 4.445 4.170 0.001 0.000 0.292 212 I C -0.651 175.294 176.117 -0.286 0.000 1.001 212 I CA -0.667 60.405 61.300 -0.379 0.000 1.119 212 I CB 0.887 38.339 38.000 -0.913 0.000 1.289 212 I HN 0.513 nan 8.210 nan 0.000 0.438 213 F N 6.221 126.075 119.950 -0.160 0.000 2.385 213 F HA 0.487 5.014 4.527 0.001 0.000 0.360 213 F C 0.061 175.856 175.800 -0.009 0.000 1.122 213 F CA -0.512 57.445 58.000 -0.071 0.000 1.090 213 F CB 1.391 40.360 39.000 -0.052 0.000 1.150 213 F HN 0.240 nan 8.300 nan 0.000 0.472 214 L N 5.768 127.071 121.223 0.133 0.000 2.349 214 L HA 0.581 4.922 4.340 0.001 0.000 0.278 214 L C -1.457 175.470 176.870 0.095 0.000 0.996 214 L CA -0.543 54.383 54.840 0.143 0.000 0.825 214 L CB 1.014 43.200 42.059 0.211 0.000 1.243 214 L HN 0.470 nan 8.230 nan 0.000 0.412 215 L N 5.432 126.710 121.223 0.090 0.000 2.289 215 L HA 0.583 4.924 4.340 0.001 0.000 0.285 215 L C -0.208 176.690 176.870 0.047 0.000 1.049 215 L CA -0.631 54.251 54.840 0.072 0.000 0.804 215 L CB 1.242 43.345 42.059 0.073 0.000 1.195 215 L HN 0.767 nan 8.230 nan 0.000 0.428 216 C N -0.796 118.524 119.300 0.034 0.000 3.318 216 C HA 0.618 5.079 4.460 0.001 0.000 0.329 216 C C -0.362 174.637 174.990 0.015 0.000 1.449 216 C CA -1.076 57.952 59.018 0.017 0.000 1.397 216 C CB 1.726 29.466 27.740 0.000 0.000 1.810 216 C HN 0.637 nan 8.230 nan 0.000 0.449 217 D N 0.598 121.003 120.400 0.008 0.000 2.377 217 D HA 0.236 4.877 4.640 0.001 0.000 0.245 217 D C -0.172 176.130 176.300 0.002 0.000 1.196 217 D CA -0.054 53.949 54.000 0.006 0.000 0.962 217 D CB 0.567 41.368 40.800 0.003 0.000 1.127 217 D HN 0.668 nan 8.370 nan 0.000 0.471 218 K N 0.565 120.966 120.400 0.001 0.000 2.473 218 K HA 0.089 4.410 4.320 0.001 0.000 0.277 218 K C -0.428 176.170 176.600 -0.004 0.000 1.052 218 K CA 0.102 56.388 56.287 -0.002 0.000 1.114 218 K CB -0.087 32.411 32.500 -0.004 0.000 0.869 218 K HN 0.275 nan 8.250 nan 0.000 0.481 219 V N 0.759 120.672 119.914 -0.003 0.000 3.158 219 V HA 0.460 4.581 4.120 0.001 0.000 0.311 219 V C -1.231 174.866 176.094 0.005 0.000 1.181 219 V CA -1.138 61.162 62.300 -0.000 0.000 1.054 219 V CB 2.077 33.900 31.823 0.000 0.000 1.085 219 V HN 0.599 nan 8.190 nan 0.000 0.446 220 Q N 1.455 121.261 119.800 0.010 0.000 2.325 220 Q HA 0.340 4.680 4.340 0.001 0.000 0.262 220 Q C 0.825 176.845 176.000 0.034 0.000 0.968 220 Q CA -0.371 55.440 55.803 0.013 0.000 0.877 220 Q CB 1.957 30.698 28.738 0.005 0.000 1.253 220 Q HN 1.015 nan 8.270 nan 0.000 0.448 221 K N 1.163 121.589 120.400 0.043 0.000 2.218 221 K HA -0.191 4.130 4.320 0.001 0.000 0.205 221 K C 0.264 176.905 176.600 0.068 0.000 1.046 221 K CA 1.677 58.013 56.287 0.082 0.000 0.933 221 K CB 0.229 32.773 32.500 0.074 0.000 0.728 221 K HN 0.289 nan 8.250 nan 0.000 0.454 222 E N 0.733 120.950 120.200 0.029 0.000 2.489 222 E HA -0.007 4.344 4.350 0.001 0.000 0.193 222 E C -0.302 176.294 176.600 -0.007 0.000 1.057 222 E CA 0.561 56.963 56.400 0.003 0.000 0.866 222 E CB 0.402 30.099 29.700 -0.006 0.000 0.916 222 E HN 0.325 nan 8.360 nan 0.000 0.500 223 D N 0.204 120.608 120.400 0.007 0.000 2.879 223 D HA 0.272 4.913 4.640 0.001 0.000 0.351 223 D C -1.404 174.900 176.300 0.007 0.000 1.239 223 D CA -0.368 53.628 54.000 -0.007 0.000 0.771 223 D CB 0.033 40.825 40.800 -0.013 0.000 1.176 223 D HN -0.046 nan 8.370 nan 0.000 0.496 224 I N 0.759 121.352 120.570 0.037 0.000 2.842 224 I HA 0.456 4.627 4.170 0.001 0.000 0.297 224 I C -1.764 174.445 176.117 0.153 0.000 1.380 224 I CA -0.390 60.953 61.300 0.072 0.000 1.018 224 I CB 1.735 39.790 38.000 0.091 0.000 1.311 224 I HN 0.154 nan 8.210 nan 0.000 0.439 225 E N 5.093 125.362 120.200 0.115 0.000 2.445 225 E HA 0.680 5.031 4.350 0.001 0.000 0.279 225 E C -1.815 174.821 176.600 0.059 0.000 1.018 225 E CA -1.033 55.467 56.400 0.168 0.000 0.816 225 E CB 2.201 31.913 29.700 0.019 0.000 1.356 225 E HN 0.217 nan 8.360 nan 0.000 0.462 226 V N 1.827 121.759 119.914 0.029 0.000 2.357 226 V HA 0.246 4.367 4.120 0.001 0.000 0.284 226 V C -1.434 174.669 176.094 0.015 0.000 1.018 226 V CA -0.712 61.477 62.300 -0.185 0.000 0.841 226 V CB 0.533 31.933 31.823 -0.705 0.000 0.991 226 V HN 0.601 nan 8.190 nan 0.000 0.437 227 Y N 5.852 126.035 120.300 -0.195 0.000 2.342 227 Y HA 0.658 5.209 4.550 0.001 0.000 0.338 227 Y C -0.759 175.010 175.900 -0.218 0.000 0.965 227 Y CA -1.653 56.374 58.100 -0.121 0.000 1.159 227 Y CB 1.036 39.429 38.460 -0.112 0.000 1.157 227 Y HN 0.513 nan 8.280 nan 0.000 0.486 228 F N 3.523 123.267 119.950 -0.344 0.000 2.421 228 F HA 0.590 5.118 4.527 0.001 0.000 0.337 228 F C 0.335 175.759 175.800 -0.627 0.000 1.105 228 F CA -0.423 57.402 58.000 -0.292 0.000 1.049 228 F CB 1.791 40.773 39.000 -0.031 0.000 1.139 228 F HN 0.459 nan 8.300 nan 0.000 0.479 229 T N -0.276 114.205 114.554 -0.121 0.000 2.900 229 T HA 0.929 5.280 4.350 0.001 0.000 0.303 229 T C -0.505 174.398 174.700 0.338 0.000 1.142 229 T CA -0.885 61.151 62.100 -0.107 0.000 1.007 229 T CB 1.875 70.595 68.868 -0.248 0.000 1.156 229 T HN 0.926 nan 8.240 nan 0.000 0.490 230 G N 0.382 109.439 108.800 0.429 0.000 2.645 230 G HA2 0.681 4.642 3.960 0.001 0.000 0.292 230 G HA3 0.681 4.642 3.960 0.001 0.000 0.292 230 G C -3.302 171.779 174.900 0.300 0.000 1.415 230 G CA -1.392 43.965 45.100 0.429 0.000 0.785 230 G HN 0.677 nan 8.290 nan 0.000 0.483 231 P HA 0.245 nan 4.420 nan 0.000 0.258 231 P C 0.988 178.393 177.300 0.175 0.000 1.187 231 P CA 1.789 64.985 63.100 0.160 0.000 0.767 231 P CB 0.665 32.439 31.700 0.124 0.000 0.770 232 G N 1.471 110.356 108.800 0.142 0.000 2.187 232 G HA2 -0.241 3.720 3.960 0.001 0.000 0.261 232 G HA3 -0.241 3.720 3.960 0.001 0.000 0.261 232 G C -0.413 174.605 174.900 0.196 0.000 1.000 232 G CA 0.040 45.219 45.100 0.131 0.000 0.718 232 G HN 0.566 nan 8.290 nan 0.000 0.519 233 W N 0.935 122.241 121.300 0.009 0.000 2.883 233 W HA 0.656 5.317 4.660 0.001 0.000 0.335 233 W C -0.488 176.024 176.519 -0.012 0.000 1.083 233 W CA -0.700 56.639 57.345 -0.010 0.000 1.233 233 W CB 1.212 30.654 29.460 -0.031 0.000 1.412 233 W HN 0.372 nan 8.180 nan 0.000 0.490 234 E N 4.104 123.749 120.200 -0.926 0.000 2.366 234 E HA 0.848 5.198 4.350 0.001 0.000 0.278 234 E C -1.597 174.350 176.600 -1.089 0.000 0.923 234 E CA -1.215 54.579 56.400 -1.011 0.000 0.761 234 E CB 1.948 31.392 29.700 -0.426 0.000 1.231 234 E HN 0.651 nan 8.360 nan 0.000 0.443 235 A N 2.141 124.427 122.820 -0.891 0.000 2.612 235 A HA 0.721 5.041 4.320 0.001 0.000 0.293 235 A C -1.333 176.229 177.584 -0.037 0.000 1.075 235 A CA -0.945 50.861 52.037 -0.386 0.000 0.680 235 A CB 1.704 20.521 19.000 -0.304 0.000 1.279 235 A HN 0.587 nan 8.150 nan 0.000 0.411 236 R N 0.066 120.612 120.500 0.077 0.000 2.740 236 R HA 0.592 4.933 4.340 0.001 0.000 0.282 236 R C 0.406 176.808 176.300 0.171 0.000 0.969 236 R CA -0.409 55.801 56.100 0.185 0.000 0.918 236 R CB 2.111 32.482 30.300 0.118 0.000 1.175 236 R HN 0.997 nan 8.270 nan 0.000 0.464 237 G N 0.321 109.265 108.800 0.240 0.000 2.491 237 G HA2 0.088 4.049 3.960 0.001 0.000 0.242 237 G HA3 0.088 4.049 3.960 0.001 0.000 0.242 237 G C -0.392 174.689 174.900 0.302 0.000 1.266 237 G CA -0.191 45.079 45.100 0.283 0.000 0.844 237 G HN 0.355 nan 8.290 nan 0.000 0.571 238 S N 0.877 116.793 115.700 0.360 0.000 2.438 238 S HA 0.758 5.228 4.470 0.001 0.000 0.293 238 S C -0.638 174.198 174.600 0.394 0.000 1.141 238 S CA -0.798 57.545 58.200 0.240 0.000 1.080 238 S CB -0.330 62.963 63.200 0.154 0.000 0.978 238 S HN 0.889 nan 8.310 nan 0.000 0.479 239 F N 1.312 121.315 119.950 0.087 0.000 2.741 239 F HA 0.713 5.241 4.527 0.001 0.000 0.311 239 F C -0.561 175.261 175.800 0.038 0.000 1.149 239 F CA -1.038 57.009 58.000 0.079 0.000 0.930 239 F CB 0.599 39.668 39.000 0.114 0.000 1.312 239 F HN 0.438 nan 8.300 nan 0.000 0.450 240 S N 0.286 116.093 115.700 0.178 0.000 2.722 240 S HA 0.372 4.843 4.470 0.001 0.000 0.292 240 S C 0.306 175.007 174.600 0.167 0.000 1.135 240 S CA -0.556 57.673 58.200 0.050 0.000 1.003 240 S CB 1.799 65.033 63.200 0.057 0.000 1.067 240 S HN 0.860 nan 8.310 nan 0.000 0.546 241 Q N 0.141 119.986 119.800 0.075 0.000 2.226 241 Q HA -0.057 4.284 4.340 0.001 0.000 0.204 241 Q C 2.183 178.259 176.000 0.127 0.000 0.975 241 Q CA 1.323 57.195 55.803 0.115 0.000 0.866 241 Q CB -0.514 28.253 28.738 0.048 0.000 0.915 241 Q HN 0.900 nan 8.270 nan 0.000 0.440 242 A N 0.909 123.791 122.820 0.103 0.000 2.119 242 A HA -0.135 4.186 4.320 0.001 0.000 0.217 242 A C 1.178 178.825 177.584 0.105 0.000 1.153 242 A CA 1.041 53.130 52.037 0.088 0.000 0.692 242 A CB 0.038 19.077 19.000 0.066 0.000 0.799 242 A HN 0.200 nan 8.150 nan 0.000 0.458 243 D N -0.369 120.121 120.400 0.150 0.000 2.340 243 D HA 0.105 4.745 4.640 0.001 0.000 0.220 243 D C -0.132 176.205 176.300 0.063 0.000 1.039 243 D CA 0.377 54.443 54.000 0.110 0.000 0.866 243 D CB 0.369 41.267 40.800 0.164 0.000 0.913 243 D HN 0.164 nan 8.370 nan 0.000 0.523 244 V N 1.560 121.535 119.914 0.103 0.000 2.348 244 V HA 0.062 4.183 4.120 0.001 0.000 0.270 244 V C -0.124 176.020 176.094 0.083 0.000 1.037 244 V CA -0.679 61.656 62.300 0.058 0.000 0.872 244 V CB 0.831 32.704 31.823 0.083 0.000 1.002 244 V HN 0.070 nan 8.190 nan 0.000 0.464 245 H N 6.833 125.895 119.070 -0.014 0.000 2.761 245 H HA 0.361 4.917 4.556 0.001 0.000 0.284 245 H C 0.818 176.152 175.328 0.010 0.000 1.105 245 H CA -0.322 55.728 56.048 0.004 0.000 1.352 245 H CB 0.044 29.811 29.762 0.007 0.000 1.423 245 H HN 0.527 nan 8.280 nan 0.000 0.464 246 R N 4.315 124.594 120.500 -0.368 0.000 3.516 246 R HA -0.298 4.043 4.340 0.001 0.000 0.271 246 R C 0.233 176.465 176.300 -0.114 0.000 1.098 246 R CA 1.130 57.058 56.100 -0.287 0.000 0.732 246 R CB -2.399 27.644 30.300 -0.428 0.000 1.152 246 R HN 1.069 nan 8.270 nan 0.000 0.455 247 Q N -3.147 116.618 119.800 -0.058 0.000 2.284 247 Q HA -0.264 4.076 4.340 0.001 0.000 0.205 247 Q C 0.816 176.813 176.000 -0.005 0.000 0.682 247 Q CA 1.767 57.558 55.803 -0.020 0.000 1.401 247 Q CB -1.657 27.068 28.738 -0.021 0.000 1.643 247 Q HN 0.573 nan 8.270 nan 0.000 0.717 248 V N -4.826 115.093 119.914 0.008 0.000 3.166 248 V HA 0.829 4.949 4.120 0.001 0.000 0.332 248 V C 0.033 176.161 176.094 0.056 0.000 1.434 248 V CA 0.321 62.639 62.300 0.029 0.000 1.121 248 V CB 1.007 32.849 31.823 0.033 0.000 1.062 248 V HN 0.418 nan 8.190 nan 0.000 0.489 249 A N 0.561 123.418 122.820 0.062 0.000 2.589 249 A HA 0.894 5.215 4.320 0.001 0.000 0.296 249 A C -1.352 176.229 177.584 -0.005 0.000 1.062 249 A CA -0.501 51.572 52.037 0.061 0.000 0.686 249 A CB 1.731 20.810 19.000 0.132 0.000 1.282 249 A HN 0.354 nan 8.150 nan 0.000 0.404 250 I N 1.416 121.945 120.570 -0.068 0.000 2.569 250 I HA 0.463 4.634 4.170 0.001 0.000 0.290 250 I C -0.989 175.018 176.117 -0.183 0.000 1.088 250 I CA -1.013 60.172 61.300 -0.192 0.000 1.047 250 I CB 2.304 40.077 38.000 -0.378 0.000 1.237 250 I HN 0.327 nan 8.210 nan 0.000 0.421 251 V N 6.830 126.579 119.914 -0.275 0.000 2.357 251 V HA 0.523 4.644 4.120 0.001 0.000 0.284 251 V C -0.491 175.517 176.094 -0.144 0.000 1.018 251 V CA -0.468 61.564 62.300 -0.446 0.000 0.841 251 V CB 0.886 32.277 31.823 -0.720 0.000 0.991 251 V HN 0.604 nan 8.190 nan 0.000 0.437 252 F N 3.444 123.271 119.950 -0.206 0.000 2.675 252 F HA 0.849 5.377 4.527 0.001 0.000 0.324 252 F C -0.578 175.240 175.800 0.031 0.000 1.106 252 F CA -1.376 56.612 58.000 -0.021 0.000 0.970 252 F CB 1.540 40.547 39.000 0.012 0.000 1.385 252 F HN 0.117 nan 8.300 nan 0.000 0.489 253 R N 1.421 122.070 120.500 0.248 0.000 2.445 253 R HA 0.364 4.705 4.340 0.001 0.000 0.308 253 R C -0.619 175.820 176.300 0.232 0.000 0.961 253 R CA -0.488 55.672 56.100 0.101 0.000 0.862 253 R CB 1.714 32.081 30.300 0.112 0.000 1.144 253 R HN 0.977 nan 8.270 nan 0.000 0.447 254 T N 0.857 115.445 114.554 0.056 0.000 2.926 254 T HA 0.242 4.593 4.350 0.001 0.000 0.307 254 T C -1.934 172.759 174.700 -0.012 0.000 1.059 254 T CA -1.104 60.980 62.100 -0.028 0.000 1.122 254 T CB 0.676 69.444 68.868 -0.168 0.000 0.972 254 T HN 0.312 nan 8.240 nan 0.000 0.545 255 P HA 0.370 nan 4.420 nan 0.000 0.278 255 P C -2.707 174.654 177.300 0.101 0.000 1.258 255 P CA -2.196 60.910 63.100 0.010 0.000 0.811 255 P CB 0.039 31.733 31.700 -0.010 0.000 1.063 256 P HA 0.071 nan 4.420 nan 0.000 0.275 256 P C -0.465 176.822 177.300 -0.021 0.000 1.228 256 P CA 0.011 63.137 63.100 0.044 0.000 0.786 256 P CB 0.350 32.072 31.700 0.037 0.000 0.927 257 Y N 2.425 122.382 120.300 -0.573 0.000 2.296 257 Y HA 0.279 4.830 4.550 0.001 0.000 0.343 257 Y C 1.821 177.328 175.900 -0.655 0.000 1.292 257 Y CA -0.015 57.477 58.100 -1.014 0.000 1.490 257 Y CB 0.413 37.985 38.460 -1.480 0.000 1.359 257 Y HN 0.540 nan 8.280 nan 0.000 0.599 258 A N 1.577 123.217 122.820 -1.966 0.000 1.978 258 A HA -0.122 4.199 4.320 0.001 0.000 0.220 258 A C 0.347 177.462 177.584 -0.781 0.000 1.170 258 A CA 1.905 53.195 52.037 -1.246 0.000 0.636 258 A CB -0.553 17.566 19.000 -1.469 0.000 0.810 258 A HN 0.662 nan 8.150 nan 0.000 0.448 259 D N -1.833 118.058 120.400 -0.847 0.000 2.471 259 D HA 0.325 4.966 4.640 0.001 0.000 0.245 259 D C -2.065 174.155 176.300 -0.133 0.000 1.116 259 D CA -2.112 51.690 54.000 -0.329 0.000 0.853 259 D CB 1.729 42.399 40.800 -0.217 0.000 1.123 259 D HN 0.015 nan 8.370 nan 0.000 0.540 260 P HA -0.032 nan 4.420 nan 0.000 0.236 260 P C 0.641 177.889 177.300 -0.086 0.000 1.177 260 P CA 0.338 63.387 63.100 -0.086 0.000 0.773 260 P CB 0.263 31.907 31.700 -0.093 0.000 0.878 261 S N -0.965 114.681 115.700 -0.090 0.000 2.597 261 S HA 0.120 4.590 4.470 0.001 0.000 0.224 261 S C 0.680 175.256 174.600 -0.041 0.000 0.955 261 S CA -0.639 57.515 58.200 -0.078 0.000 0.933 261 S CB -1.152 61.996 63.200 -0.086 0.000 0.788 261 S HN -0.051 nan 8.310 nan 0.000 0.488 262 L N 2.545 123.758 121.223 -0.017 0.000 2.678 262 L HA 0.030 4.371 4.340 0.001 0.000 0.285 262 L C 1.283 178.145 176.870 -0.013 0.000 1.233 262 L CA 0.795 55.638 54.840 0.004 0.000 0.920 262 L CB 0.224 42.295 42.059 0.020 0.000 1.176 262 L HN 0.262 nan 8.230 nan 0.000 0.495 263 Q N 4.190 123.982 119.800 -0.013 0.000 2.297 263 Q HA 0.356 4.696 4.340 0.001 0.000 0.203 263 Q C 0.142 176.132 176.000 -0.017 0.000 0.931 263 Q CA 1.004 56.797 55.803 -0.016 0.000 0.885 263 Q CB 0.295 29.024 28.738 -0.015 0.000 0.991 263 Q HN 0.785 nan 8.270 nan 0.000 0.498 264 A N 1.254 124.063 122.820 -0.018 0.000 2.469 264 A HA 0.655 4.976 4.320 0.001 0.000 0.299 264 A C -2.606 174.957 177.584 -0.035 0.000 1.098 264 A CA -1.652 50.371 52.037 -0.023 0.000 0.737 264 A CB 0.950 19.938 19.000 -0.020 0.000 1.312 264 A HN -0.139 nan 8.150 nan 0.000 0.414 265 P HA 0.238 nan 4.420 nan 0.000 0.266 265 P C -0.783 176.474 177.300 -0.071 0.000 1.193 265 P CA 0.184 63.248 63.100 -0.061 0.000 0.770 265 P CB 0.653 32.315 31.700 -0.063 0.000 0.836 266 V N 3.968 123.819 119.914 -0.105 0.000 2.686 266 V HA 0.405 4.526 4.120 0.001 0.000 0.306 266 V C -0.669 175.373 176.094 -0.087 0.000 1.065 266 V CA -0.860 61.372 62.300 -0.113 0.000 0.894 266 V CB 1.782 33.477 31.823 -0.214 0.000 1.004 266 V HN 0.388 nan 8.190 nan 0.000 0.424 267 R N 4.535 125.017 120.500 -0.031 0.000 2.297 267 R HA 0.704 5.045 4.340 0.001 0.000 0.308 267 R C -0.432 175.923 176.300 0.093 0.000 1.029 267 R CA -0.293 55.814 56.100 0.012 0.000 0.929 267 R CB 1.703 32.008 30.300 0.008 0.000 1.046 267 R HN 0.725 nan 8.270 nan 0.000 0.461 268 V N -1.205 118.815 119.914 0.178 0.000 3.164 268 V HA 0.645 4.766 4.120 0.001 0.000 0.313 268 V C -0.262 175.978 176.094 0.243 0.000 1.188 268 V CA -0.921 61.556 62.300 0.295 0.000 1.058 268 V CB 2.247 34.405 31.823 0.558 0.000 1.110 268 V HN 0.618 nan 8.190 nan 0.000 0.453 269 S N 1.562 117.393 115.700 0.217 0.000 2.549 269 S HA 0.765 5.236 4.470 0.001 0.000 0.297 269 S C -0.561 174.011 174.600 -0.045 0.000 1.115 269 S CA -0.529 57.721 58.200 0.085 0.000 1.059 269 S CB 1.273 64.502 63.200 0.048 0.000 1.046 269 S HN 0.918 nan 8.310 nan 0.000 0.506 270 M N 2.694 122.194 119.600 -0.166 0.000 2.327 270 M HA 0.431 4.911 4.480 0.001 0.000 0.298 270 M C -1.766 174.371 176.300 -0.271 0.000 1.065 270 M CA -0.249 54.760 55.300 -0.486 0.000 0.916 270 M CB 1.470 33.719 32.600 -0.586 0.000 1.630 270 M HN 0.719 nan 8.290 nan 0.000 0.442 271 Q N 3.109 122.754 119.800 -0.258 0.000 2.456 271 Q HA 0.579 4.920 4.340 0.001 0.000 0.284 271 Q C -1.610 174.333 176.000 -0.095 0.000 1.061 271 Q CA -0.902 54.837 55.803 -0.107 0.000 0.799 271 Q CB 3.251 31.985 28.738 -0.007 0.000 1.445 271 Q HN 0.705 nan 8.270 nan 0.000 0.411 272 L N 1.497 122.679 121.223 -0.068 0.000 2.326 272 L HA 0.530 4.870 4.340 0.001 0.000 0.278 272 L C -0.160 176.686 176.870 -0.041 0.000 1.092 272 L CA -0.149 54.653 54.840 -0.064 0.000 0.810 272 L CB 0.813 42.840 42.059 -0.054 0.000 1.153 272 L HN 0.415 nan 8.230 nan 0.000 0.439 273 R N 2.896 123.366 120.500 -0.051 0.000 2.575 273 R HA 0.435 4.776 4.340 0.001 0.000 0.293 273 R C -0.952 175.298 176.300 -0.083 0.000 0.983 273 R CA -0.831 55.213 56.100 -0.093 0.000 0.887 273 R CB 1.540 31.716 30.300 -0.206 0.000 1.184 273 R HN 0.553 nan 8.270 nan 0.000 0.445 274 R N 5.755 126.207 120.500 -0.079 0.000 2.239 274 R HA 0.307 4.648 4.340 0.001 0.000 0.332 274 R C -2.059 174.192 176.300 -0.080 0.000 0.988 274 R CA -1.988 54.075 56.100 -0.061 0.000 0.859 274 R CB 1.210 31.485 30.300 -0.043 0.000 1.148 274 R HN 0.436 nan 8.270 nan 0.000 0.482 275 P HA -0.258 nan 4.420 nan 0.000 0.215 275 P C 1.189 178.447 177.300 -0.071 0.000 1.157 275 P CA 1.802 64.846 63.100 -0.094 0.000 0.874 275 P CB 0.215 31.863 31.700 -0.087 0.000 0.790 276 S N 0.396 116.063 115.700 -0.054 0.000 2.368 276 S HA -0.235 4.236 4.470 0.001 0.000 0.226 276 S C 1.490 176.065 174.600 -0.042 0.000 1.044 276 S CA 2.095 60.270 58.200 -0.043 0.000 1.062 276 S CB -1.441 61.740 63.200 -0.033 0.000 0.931 276 S HN 0.268 nan 8.310 nan 0.000 0.440 277 D N -0.499 119.875 120.400 -0.043 0.000 2.479 277 D HA 0.203 4.843 4.640 0.001 0.000 0.218 277 D C 0.543 176.815 176.300 -0.047 0.000 1.177 277 D CA -0.349 53.627 54.000 -0.039 0.000 0.830 277 D CB -0.578 40.204 40.800 -0.030 0.000 1.014 277 D HN 0.494 nan 8.370 nan 0.000 0.503 278 R N -0.534 119.927 120.500 -0.065 0.000 3.863 278 R HA -0.209 4.132 4.340 0.001 0.000 0.313 278 R C -0.338 175.921 176.300 -0.068 0.000 1.202 278 R CA 0.897 56.947 56.100 -0.082 0.000 0.852 278 R CB -1.841 28.414 30.300 -0.075 0.000 1.292 278 R HN 0.246 nan 8.270 nan 0.000 0.519 279 E N 1.051 121.218 120.200 -0.054 0.000 2.392 279 E HA 0.299 4.650 4.350 0.001 0.000 0.264 279 E C -0.480 176.094 176.600 -0.044 0.000 1.024 279 E CA 0.325 56.701 56.400 -0.040 0.000 0.903 279 E CB 0.569 30.251 29.700 -0.031 0.000 0.963 279 E HN 0.252 nan 8.360 nan 0.000 0.432 280 L N 2.905 124.111 121.223 -0.028 0.000 2.381 280 L HA 0.434 4.775 4.340 0.001 0.000 0.268 280 L C 0.037 176.901 176.870 -0.009 0.000 0.997 280 L CA -0.996 53.833 54.840 -0.018 0.000 0.818 280 L CB 2.053 44.114 42.059 0.003 0.000 1.310 280 L HN 0.662 nan 8.230 nan 0.000 0.416 281 S N 0.496 116.189 115.700 -0.011 0.000 2.655 281 S HA 0.346 4.816 4.470 0.001 0.000 0.265 281 S C -0.105 174.493 174.600 -0.003 0.000 1.240 281 S CA -0.851 57.344 58.200 -0.009 0.000 0.986 281 S CB 0.793 63.983 63.200 -0.017 0.000 0.985 281 S HN 0.575 nan 8.310 nan 0.000 0.562 282 E N 2.101 122.300 120.200 -0.001 0.000 2.398 282 E HA 0.201 4.551 4.350 0.001 0.000 0.263 282 E C -2.118 174.482 176.600 -0.001 0.000 1.046 282 E CA -1.478 54.924 56.400 0.003 0.000 0.908 282 E CB 0.007 29.709 29.700 0.005 0.000 0.963 282 E HN 0.523 nan 8.360 nan 0.000 0.431 283 P HA 0.032 nan 4.420 nan 0.000 0.279 283 P C -0.948 176.353 177.300 0.002 0.000 1.239 283 P CA -0.029 63.070 63.100 -0.003 0.000 0.789 283 P CB 0.841 32.547 31.700 0.010 0.000 0.933 284 M N 1.799 121.395 119.600 -0.006 0.000 2.508 284 M HA 0.321 4.802 4.480 0.001 0.000 0.327 284 M C -0.093 176.232 176.300 0.042 0.000 1.160 284 M CA -0.798 54.512 55.300 0.018 0.000 0.980 284 M CB 1.959 34.572 32.600 0.023 0.000 1.693 284 M HN 0.302 nan 8.290 nan 0.000 0.452 285 E N 2.799 123.032 120.200 0.056 0.000 2.289 285 E HA 0.270 4.621 4.350 0.001 0.000 0.278 285 E C -2.052 174.625 176.600 0.128 0.000 1.032 285 E CA -0.275 56.169 56.400 0.074 0.000 0.854 285 E CB 0.927 30.646 29.700 0.033 0.000 1.046 285 E HN 0.561 nan 8.360 nan 0.000 0.409 286 F N 3.281 123.227 119.950 -0.006 0.000 2.529 286 F HA 0.249 4.777 4.527 0.001 0.000 0.320 286 F C -0.922 174.827 175.800 -0.086 0.000 1.118 286 F CA -0.665 57.318 58.000 -0.027 0.000 0.915 286 F CB 1.801 40.827 39.000 0.043 0.000 1.161 286 F HN 0.395 nan 8.300 nan 0.000 0.445 287 Q N 5.650 125.019 119.800 -0.719 0.000 2.347 287 Q HA 0.305 4.646 4.340 0.001 0.000 0.262 287 Q C -1.743 173.938 176.000 -0.531 0.000 0.980 287 Q CA -0.647 54.883 55.803 -0.454 0.000 0.867 287 Q CB 1.062 29.607 28.738 -0.322 0.000 1.242 287 Q HN 0.792 nan 8.270 nan 0.000 0.453 288 Y N 3.338 123.517 120.300 -0.202 0.000 2.319 288 Y HA 0.320 4.871 4.550 0.001 0.000 0.328 288 Y C -0.104 175.691 175.900 -0.175 0.000 1.133 288 Y CA -0.357 57.654 58.100 -0.148 0.000 1.265 288 Y CB 0.878 39.158 38.460 -0.298 0.000 1.218 288 Y HN 0.461 nan 8.280 nan 0.000 0.508 289 L N 5.397 126.669 121.223 0.082 0.000 2.342 289 L HA 0.518 4.859 4.340 0.001 0.000 0.271 289 L C -2.508 174.377 176.870 0.026 0.000 1.008 289 L CA -2.596 52.251 54.840 0.012 0.000 0.818 289 L CB 1.708 43.757 42.059 -0.017 0.000 1.296 289 L HN 0.369 nan 8.230 nan 0.000 0.427 290 P HA 0.074 nan 4.420 nan 0.000 0.266 290 P C -1.299 176.007 177.300 0.010 0.000 1.193 290 P CA 0.295 63.396 63.100 0.000 0.000 0.770 290 P CB 0.525 32.219 31.700 -0.010 0.000 0.836 291 D N -0.571 119.833 120.400 0.008 0.000 2.623 291 D HA 0.408 5.049 4.640 0.001 0.000 0.241 291 D C -1.603 174.699 176.300 0.003 0.000 1.241 291 D CA -0.288 53.721 54.000 0.014 0.000 0.788 291 D CB 1.595 42.415 40.800 0.034 0.000 1.413 291 D HN 0.173 nan 8.370 nan 0.000 0.429 292 T N 0.814 115.372 114.554 0.006 0.000 2.861 292 T HA 0.463 4.813 4.350 0.001 0.000 0.287 292 T C -1.699 173.012 174.700 0.018 0.000 1.003 292 T CA -0.646 61.454 62.100 0.001 0.000 0.977 292 T CB 1.152 70.019 68.868 -0.002 0.000 0.996 292 T HN 0.235 nan 8.240 nan 0.000 0.448 293 D N 2.926 123.341 120.400 0.026 0.000 2.441 293 D HA 0.350 4.991 4.640 0.001 0.000 0.231 293 D C 1.229 177.564 176.300 0.059 0.000 1.073 293 D CA 0.170 54.202 54.000 0.054 0.000 0.850 293 D CB 1.144 41.999 40.800 0.093 0.000 1.062 293 D HN 0.775 nan 8.370 nan 0.000 0.524 294 D N 3.249 123.674 120.400 0.042 0.000 2.228 294 D HA -0.212 4.429 4.640 0.001 0.000 0.203 294 D C 1.656 177.986 176.300 0.049 0.000 0.988 294 D CA 1.274 55.296 54.000 0.037 0.000 0.864 294 D CB -0.277 40.538 40.800 0.026 0.000 0.928 294 D HN 0.463 nan 8.370 nan 0.000 0.469 295 R N -1.611 118.925 120.500 0.059 0.000 2.275 295 R HA 0.090 4.431 4.340 0.001 0.000 0.199 295 R C 0.380 176.735 176.300 0.092 0.000 0.989 295 R CA 0.273 56.405 56.100 0.053 0.000 1.016 295 R CB 0.206 30.524 30.300 0.030 0.000 0.918 295 R HN 0.425 nan 8.270 nan 0.000 0.473 296 H N 1.269 120.340 119.070 0.001 0.000 2.762 296 H HA 0.379 4.936 4.556 0.001 0.000 0.310 296 H C -0.500 174.826 175.328 -0.003 0.000 1.004 296 H CA -0.834 55.213 56.048 -0.001 0.000 1.267 296 H CB 0.245 30.005 29.762 -0.002 0.000 1.437 296 H HN -0.074 nan 8.280 nan 0.000 0.498 297 R N 0.000 120.660 120.500 0.267 0.000 2.786 297 R HA 0.000 4.341 4.340 0.001 0.000 0.208 297 R CA 0.000 56.153 56.100 0.088 0.000 0.921 297 R CB 0.000 30.341 30.300 0.069 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535