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 3bfo_1_C DATA FIRST_RESID 225 DATA SEQUENCE SKLQICVEPT SQKLMPGSTL VLQCVAVGSP IPHYQWFKNE LPLTHETKKL DATA SEQUENCE YMVPYVDLEH QGTYWCHVYN DRDSQDSKKV EIIID 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 225 S HA 0.000 nan 4.470 nan 0.000 0.327 225 S C 0.000 174.597 174.600 -0.005 0.000 1.055 225 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 225 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 226 K N 2.427 122.824 120.400 -0.004 0.000 2.448 226 K HA 0.210 4.531 4.320 0.002 0.000 0.278 226 K C -0.173 176.421 176.600 -0.010 0.000 1.009 226 K CA -0.097 56.187 56.287 -0.005 0.000 0.995 226 K CB 0.380 32.878 32.500 -0.002 0.000 0.917 226 K HN 0.453 nan 8.250 nan 0.000 0.481 227 L N 3.737 124.950 121.223 -0.017 0.000 2.455 227 L HA 0.063 4.404 4.340 0.002 0.000 0.272 227 L C -0.767 176.090 176.870 -0.022 0.000 1.174 227 L CA 0.255 55.077 54.840 -0.031 0.000 0.869 227 L CB 0.534 42.565 42.059 -0.046 0.000 1.130 227 L HN 0.682 nan 8.230 nan 0.000 0.474 228 Q N 4.824 124.613 119.800 -0.018 0.000 2.281 228 Q HA 0.414 4.755 4.340 0.002 0.000 0.263 228 Q C -1.346 174.660 176.000 0.009 0.000 0.989 228 Q CA -0.327 55.474 55.803 -0.003 0.000 0.852 228 Q CB 1.484 30.224 28.738 0.004 0.000 1.337 228 Q HN 0.658 nan 8.270 nan 0.000 0.418 229 I N 4.312 124.892 120.570 0.016 0.000 2.533 229 I HA 0.043 4.214 4.170 0.002 0.000 0.284 229 I C 1.050 177.195 176.117 0.047 0.000 1.109 229 I CA -0.116 61.211 61.300 0.044 0.000 1.412 229 I CB 0.485 38.514 38.000 0.050 0.000 1.396 229 I HN 0.963 nan 8.210 nan 0.000 0.543 230 C N 4.283 123.618 119.300 0.058 0.000 2.563 230 C HA 0.306 4.767 4.460 0.002 0.000 0.346 230 C C 0.680 175.705 174.990 0.058 0.000 1.334 230 C CA -0.395 58.653 59.018 0.050 0.000 1.938 230 C CB -0.446 27.319 27.740 0.042 0.000 2.445 230 C HN 0.448 nan 8.230 nan 0.000 0.541 231 V N 3.156 123.114 119.914 0.073 0.000 2.370 231 V HA 0.421 4.542 4.120 0.002 0.000 0.283 231 V C -0.517 175.639 176.094 0.104 0.000 1.023 231 V CA 0.100 62.446 62.300 0.078 0.000 0.857 231 V CB 1.259 33.126 31.823 0.073 0.000 0.985 231 V HN 0.374 nan 8.190 nan 0.000 0.443 232 E N 5.925 126.187 120.200 0.103 0.000 2.248 232 E HA 0.467 4.818 4.350 0.002 0.000 0.272 232 E C -2.389 174.306 176.600 0.158 0.000 1.008 232 E CA -1.763 54.715 56.400 0.129 0.000 0.856 232 E CB 1.925 31.689 29.700 0.106 0.000 1.120 232 E HN 0.426 nan 8.360 nan 0.000 0.397 233 P HA 0.090 nan 4.420 nan 0.000 0.274 233 P C -0.467 176.931 177.300 0.163 0.000 1.256 233 P CA -0.256 62.989 63.100 0.242 0.000 0.795 233 P CB 0.499 32.444 31.700 0.407 0.000 1.038 234 T N -2.820 111.805 114.554 0.118 0.000 2.841 234 T HA 0.420 4.771 4.350 0.002 0.000 0.283 234 T C 0.092 174.835 174.700 0.072 0.000 1.000 234 T CA -0.690 61.460 62.100 0.083 0.000 0.977 234 T CB 0.540 69.438 68.868 0.050 0.000 0.979 234 T HN 0.210 nan 8.240 nan 0.000 0.446 235 S N 2.400 118.147 115.700 0.078 0.000 2.579 235 S HA 0.346 4.816 4.470 0.002 0.000 0.275 235 S C -0.088 174.536 174.600 0.041 0.000 1.345 235 S CA -0.632 57.611 58.200 0.073 0.000 1.031 235 S CB 0.277 63.525 63.200 0.080 0.000 0.892 235 S HN 0.768 nan 8.310 nan 0.000 0.529 236 Q N 0.684 120.504 119.800 0.033 0.000 2.377 236 Q HA 0.431 4.771 4.340 0.002 0.000 0.279 236 Q C -1.244 174.769 176.000 0.020 0.000 1.049 236 Q CA -0.713 55.097 55.803 0.011 0.000 0.825 236 Q CB 2.478 31.205 28.738 -0.019 0.000 1.401 236 Q HN 0.500 nan 8.270 nan 0.000 0.404 237 K N 2.665 123.072 120.400 0.011 0.000 2.394 237 K HA 0.568 4.889 4.320 0.002 0.000 0.260 237 K C -1.459 175.140 176.600 -0.002 0.000 0.967 237 K CA -0.223 56.073 56.287 0.014 0.000 0.855 237 K CB 0.687 33.197 32.500 0.016 0.000 1.101 237 K HN 0.526 nan 8.250 nan 0.000 0.433 238 L N 3.695 124.916 121.223 -0.003 0.000 2.323 238 L HA 0.551 4.892 4.340 0.002 0.000 0.265 238 L C -0.120 176.736 176.870 -0.022 0.000 1.012 238 L CA -1.273 53.552 54.840 -0.025 0.000 0.820 238 L CB 1.960 43.995 42.059 -0.040 0.000 1.334 238 L HN 0.497 nan 8.230 nan 0.000 0.427 239 M N 1.505 121.078 119.600 -0.044 0.000 2.314 239 M HA 0.372 4.853 4.480 0.002 0.000 0.342 239 M C -2.404 173.851 176.300 -0.074 0.000 1.171 239 M CA -1.850 53.422 55.300 -0.047 0.000 1.098 239 M CB 0.957 33.525 32.600 -0.054 0.000 1.559 239 M HN 0.081 nan 8.290 nan 0.000 0.459 240 P HA 0.060 nan 4.420 nan 0.000 0.264 240 P C 0.801 177.953 177.300 -0.247 0.000 1.183 240 P CA 1.114 64.168 63.100 -0.078 0.000 0.763 240 P CB 0.377 32.078 31.700 0.001 0.000 0.807 241 G N 1.635 110.113 108.800 -0.537 0.000 2.217 241 G HA2 -0.235 3.725 3.960 0.002 0.000 0.246 241 G HA3 -0.235 3.725 3.960 0.002 0.000 0.246 241 G C 0.408 174.960 174.900 -0.580 0.000 0.990 241 G CA 0.278 44.748 45.100 -1.050 0.000 0.627 241 G HN 0.786 nan 8.290 nan 0.000 0.522 242 S N -0.108 115.395 115.700 -0.329 0.000 2.645 242 S HA 0.681 5.152 4.470 0.002 0.000 0.266 242 S C 0.195 174.670 174.600 -0.209 0.000 1.258 242 S CA 0.499 58.568 58.200 -0.218 0.000 0.990 242 S CB 1.679 64.792 63.200 -0.146 0.000 0.967 242 S HN 0.541 nan 8.310 nan 0.000 0.556 243 T N 1.859 116.311 114.554 -0.169 0.000 2.845 243 T HA 0.435 4.786 4.350 0.002 0.000 0.288 243 T C -0.519 174.066 174.700 -0.192 0.000 0.980 243 T CA -0.417 61.576 62.100 -0.178 0.000 1.071 243 T CB 0.617 69.397 68.868 -0.148 0.000 0.941 243 T HN 0.541 nan 8.240 nan 0.000 0.487 244 L N 5.415 126.487 121.223 -0.252 0.000 2.272 244 L HA 0.640 4.981 4.340 0.002 0.000 0.289 244 L C -1.063 175.610 176.870 -0.328 0.000 1.032 244 L CA -0.345 54.328 54.840 -0.279 0.000 0.810 244 L CB 0.841 42.704 42.059 -0.327 0.000 1.205 244 L HN 0.408 nan 8.230 nan 0.000 0.422 245 V N 6.745 126.501 119.914 -0.263 0.000 2.483 245 V HA 0.498 4.619 4.120 0.002 0.000 0.297 245 V C -0.194 175.757 176.094 -0.239 0.000 1.027 245 V CA -0.553 61.587 62.300 -0.267 0.000 0.855 245 V CB 1.628 33.342 31.823 -0.182 0.000 0.995 245 V HN 0.621 nan 8.190 nan 0.000 0.424 246 L N 4.407 125.442 121.223 -0.313 0.000 2.346 246 L HA 0.699 5.040 4.340 0.002 0.000 0.274 246 L C -0.414 176.364 176.870 -0.154 0.000 1.007 246 L CA -0.364 54.318 54.840 -0.264 0.000 0.818 246 L CB 2.075 43.830 42.059 -0.507 0.000 1.284 246 L HN 0.668 nan 8.230 nan 0.000 0.424 247 Q N 2.113 121.993 119.800 0.134 0.000 2.347 247 Q HA 0.552 4.893 4.340 0.002 0.000 0.271 247 Q C -1.839 174.403 176.000 0.404 0.000 1.064 247 Q CA -0.518 55.432 55.803 0.245 0.000 0.800 247 Q CB 2.829 31.625 28.738 0.097 0.000 1.304 247 Q HN 0.723 nan 8.270 nan 0.000 0.438 248 C N 3.694 123.222 119.300 0.380 0.000 2.551 248 C HA 0.807 5.268 4.460 0.002 0.000 0.332 248 C C -1.458 173.600 174.990 0.114 0.000 1.139 248 C CA -0.178 58.974 59.018 0.222 0.000 1.328 248 C CB 0.895 28.704 27.740 0.115 0.000 1.903 248 C HN 0.687 nan 8.230 nan 0.000 0.459 249 V N 5.145 125.142 119.914 0.139 0.000 2.588 249 V HA 0.921 5.042 4.120 0.002 0.000 0.304 249 V C 0.304 176.512 176.094 0.190 0.000 1.042 249 V CA -0.111 62.272 62.300 0.137 0.000 0.877 249 V CB 1.534 33.398 31.823 0.068 0.000 0.996 249 V HN 1.205 nan 8.190 nan 0.000 0.425 250 A N 3.526 126.500 122.820 0.255 0.000 2.430 250 A HA 1.007 5.327 4.320 0.002 0.000 0.300 250 A C -0.588 177.046 177.584 0.084 0.000 1.124 250 A CA -0.566 51.545 52.037 0.124 0.000 0.766 250 A CB 2.161 21.184 19.000 0.039 0.000 1.328 250 A HN 1.495 nan 8.150 nan 0.000 0.424 251 V N -1.820 118.113 119.914 0.033 0.000 2.994 251 V HA 1.050 5.171 4.120 0.002 0.000 0.318 251 V C 0.211 176.298 176.094 -0.012 0.000 1.085 251 V CA -0.043 62.265 62.300 0.014 0.000 0.998 251 V CB 1.128 32.959 31.823 0.014 0.000 1.063 251 V HN 2.452 nan 8.190 nan 0.000 0.447 252 G N 0.263 109.054 108.800 -0.016 0.000 2.350 252 G HA2 0.490 4.451 3.960 0.002 0.000 0.305 252 G HA3 0.490 4.451 3.960 0.002 0.000 0.305 252 G C -1.142 173.744 174.900 -0.023 0.000 1.479 252 G CA -0.068 45.018 45.100 -0.023 0.000 0.949 252 G HN 1.585 nan 8.290 nan 0.000 0.651 253 S N 0.706 116.397 115.700 -0.016 0.000 2.677 253 S HA 0.783 5.254 4.470 0.002 0.000 0.283 253 S C -2.758 171.840 174.600 -0.005 0.000 1.159 253 S CA -0.862 57.332 58.200 -0.011 0.000 1.001 253 S CB 1.878 65.074 63.200 -0.005 0.000 1.032 253 S HN 0.481 nan 8.310 nan 0.000 0.487 254 P HA 0.144 nan 4.420 nan 0.000 0.268 254 P C -0.104 177.186 177.300 -0.018 0.000 1.208 254 P CA -0.336 62.766 63.100 0.004 0.000 0.777 254 P CB 0.328 32.044 31.700 0.026 0.000 0.875 255 I N 3.358 123.908 120.570 -0.035 0.000 2.683 255 I HA 0.055 4.226 4.170 0.002 0.000 0.286 255 I C -2.021 173.989 176.117 -0.179 0.000 1.175 255 I CA -1.963 59.282 61.300 -0.092 0.000 1.429 255 I CB 0.694 38.630 38.000 -0.107 0.000 1.371 255 I HN 0.245 nan 8.210 nan 0.000 0.569 256 P HA 0.076 nan 4.420 nan 0.000 0.267 256 P C -1.104 175.804 177.300 -0.653 0.000 1.200 256 P CA 0.323 63.186 63.100 -0.394 0.000 0.772 256 P CB 0.361 31.806 31.700 -0.426 0.000 0.855 257 H N 1.083 119.674 119.070 -0.797 0.000 2.651 257 H HA 0.421 4.978 4.556 0.002 0.000 0.353 257 H C -0.608 174.173 175.328 -0.911 0.000 1.178 257 H CA -0.081 55.510 56.048 -0.762 0.000 1.224 257 H CB 1.184 30.367 29.762 -0.965 0.000 1.702 257 H HN 0.416 nan 8.280 nan 0.000 0.550 258 Y N 0.083 120.380 120.300 -0.006 0.000 2.545 258 Y HA 0.270 4.821 4.550 0.000 0.000 0.348 258 Y C -0.316 175.665 175.900 0.135 0.000 1.002 258 Y CA -0.808 57.310 58.100 0.031 0.000 1.039 258 Y CB 2.329 40.766 38.460 -0.038 0.000 1.271 258 Y HN 0.448 nan 8.280 nan 0.000 0.467 259 Q N 1.431 121.334 119.800 0.173 0.000 2.280 259 Q HA 0.359 4.700 4.340 0.002 0.000 0.259 259 Q C -2.250 173.600 176.000 -0.250 0.000 0.964 259 Q CA -0.773 55.042 55.803 0.020 0.000 0.844 259 Q CB 1.035 29.798 28.738 0.041 0.000 1.334 259 Q HN 0.639 nan 8.270 nan 0.000 0.423 260 W N 4.054 125.208 121.300 -0.243 0.000 2.313 260 W HA 0.651 5.311 4.660 0.001 0.000 0.328 260 W C -0.471 175.599 176.519 -0.747 0.000 1.197 260 W CA -0.055 57.099 57.345 -0.320 0.000 1.235 260 W CB 0.848 30.142 29.460 -0.276 0.000 1.158 260 W HN 0.520 nan 8.180 nan 0.000 0.578 261 F N 1.742 121.494 119.950 -0.330 0.000 2.551 261 F HA 0.416 4.944 4.527 0.001 0.000 0.316 261 F C -0.057 175.537 175.800 -0.343 0.000 1.089 261 F CA -1.356 56.346 58.000 -0.497 0.000 0.915 261 F CB 1.975 40.318 39.000 -1.095 0.000 1.186 261 F HN 0.051 nan 8.300 nan 0.000 0.456 262 K N 2.098 122.394 120.400 -0.173 0.000 2.426 262 K HA 0.350 4.671 4.320 0.002 0.000 0.254 262 K C -0.607 175.913 176.600 -0.134 0.000 0.936 262 K CA -0.567 55.490 56.287 -0.382 0.000 0.801 262 K CB 0.854 32.975 32.500 -0.632 0.000 1.139 262 K HN 0.689 nan 8.250 nan 0.000 0.424 263 N N 4.277 122.942 118.700 -0.059 0.000 2.714 263 N HA -0.192 4.549 4.740 0.002 0.000 0.252 263 N C -0.828 174.745 175.510 0.105 0.000 1.014 263 N CA 1.547 54.618 53.050 0.035 0.000 0.735 263 N CB -0.684 37.793 38.487 -0.018 0.000 0.924 263 N HN 0.892 nan 8.380 nan 0.000 0.540 264 E N -3.561 116.780 120.200 0.235 0.000 3.799 264 E HA -0.236 4.115 4.350 0.002 0.000 0.320 264 E C -0.042 176.732 176.600 0.291 0.000 0.760 264 E CA 1.013 57.589 56.400 0.294 0.000 1.153 264 E CB -1.375 28.429 29.700 0.173 0.000 1.589 264 E HN 0.657 nan 8.360 nan 0.000 0.448 265 L N 1.792 123.145 121.223 0.217 0.000 2.325 265 L HA 0.459 4.799 4.340 0.002 0.000 0.278 265 L C -2.058 174.827 176.870 0.025 0.000 1.023 265 L CA -2.110 52.823 54.840 0.155 0.000 0.811 265 L CB 1.303 43.384 42.059 0.036 0.000 1.249 265 L HN -0.257 nan 8.230 nan 0.000 0.431 266 P HA 0.135 nan 4.420 nan 0.000 0.275 266 P C -0.913 176.152 177.300 -0.391 0.000 1.227 266 P CA -0.178 62.509 63.100 -0.689 0.000 0.781 266 P CB 0.851 32.200 31.700 -0.586 0.000 0.906 267 L N 3.031 124.012 121.223 -0.404 0.000 2.278 267 L HA 0.196 4.537 4.340 0.002 0.000 0.287 267 L C 0.850 177.605 176.870 -0.191 0.000 1.072 267 L CA -0.313 54.388 54.840 -0.233 0.000 0.819 267 L CB 0.140 42.048 42.059 -0.252 0.000 1.176 267 L HN 0.300 nan 8.230 nan 0.000 0.435 268 T N 2.005 116.447 114.554 -0.187 0.000 2.867 268 T HA 0.033 4.383 4.350 0.002 0.000 0.297 268 T C 0.630 175.161 174.700 -0.281 0.000 0.989 268 T CA 0.306 62.208 62.100 -0.330 0.000 1.159 268 T CB -0.091 68.529 68.868 -0.412 0.000 0.928 268 T HN 0.821 nan 8.240 nan 0.000 0.538 269 H N -0.759 118.324 119.070 0.021 0.000 3.641 269 H HA -0.118 4.439 4.556 0.001 0.000 0.193 269 H C 0.033 175.418 175.328 0.094 0.000 1.013 269 H CA 0.759 56.841 56.048 0.057 0.000 1.212 269 H CB -0.811 28.984 29.762 0.054 0.000 1.089 269 H HN 0.496 nan 8.280 nan 0.000 0.339 270 E N 1.576 121.872 120.200 0.161 0.000 1.932 270 E HA 0.117 4.468 4.350 0.002 0.000 0.259 270 E C 0.816 177.609 176.600 0.322 0.000 1.099 270 E CA 0.723 57.269 56.400 0.243 0.000 0.970 270 E CB 0.364 30.174 29.700 0.184 0.000 1.143 270 E HN 0.581 nan 8.360 nan 0.000 0.441 271 T N -1.381 113.349 114.554 0.294 0.000 3.228 271 T HA 0.215 4.566 4.350 0.002 0.000 0.278 271 T C 0.497 175.379 174.700 0.304 0.000 1.014 271 T CA -0.590 61.688 62.100 0.296 0.000 0.904 271 T CB 0.493 69.510 68.868 0.249 0.000 1.110 271 T HN -0.112 nan 8.240 nan 0.000 0.541 272 K N 1.164 121.739 120.400 0.291 0.000 2.185 272 K HA 0.526 4.846 4.320 0.002 0.000 0.240 272 K C 0.729 177.359 176.600 0.049 0.000 0.983 272 K CA -0.869 55.495 56.287 0.129 0.000 0.873 272 K CB 1.744 34.299 32.500 0.092 0.000 1.118 272 K HN -0.041 nan 8.250 nan 0.000 0.441 273 K N 0.316 120.525 120.400 -0.318 0.000 2.152 273 K HA -0.035 4.286 4.320 0.002 0.000 0.206 273 K C 0.463 177.127 176.600 0.106 0.000 1.048 273 K CA 1.080 57.133 56.287 -0.390 0.000 0.933 273 K CB -0.103 32.161 32.500 -0.395 0.000 0.721 273 K HN 0.283 nan 8.250 nan 0.000 0.447 274 L N 0.645 121.910 121.223 0.070 0.000 2.317 274 L HA 0.279 4.620 4.340 0.002 0.000 0.281 274 L C -0.772 176.044 176.870 -0.090 0.000 1.024 274 L CA -1.161 53.676 54.840 -0.005 0.000 0.810 274 L CB 0.916 42.931 42.059 -0.073 0.000 1.240 274 L HN -0.035 nan 8.230 nan 0.000 0.427 275 Y N 5.257 125.217 120.300 -0.567 0.000 2.328 275 Y HA 0.623 5.174 4.550 0.001 0.000 0.337 275 Y C -0.704 174.919 175.900 -0.462 0.000 0.966 275 Y CA -1.032 56.654 58.100 -0.690 0.000 1.136 275 Y CB 1.409 39.060 38.460 -1.349 0.000 1.170 275 Y HN 0.480 nan 8.280 nan 0.000 0.470 276 M N 7.873 126.935 119.600 -0.896 0.000 2.267 276 M HA 0.520 5.001 4.480 0.002 0.000 0.289 276 M C -2.395 173.502 176.300 -0.671 0.000 1.043 276 M CA -0.705 54.181 55.300 -0.690 0.000 0.928 276 M CB 1.627 34.007 32.600 -0.367 0.000 1.613 276 M HN 0.451 nan 8.290 nan 0.000 0.450 277 V N 8.432 127.980 119.914 -0.610 0.000 2.376 277 V HA 0.404 4.524 4.120 0.002 0.000 0.287 277 V C -1.808 174.101 176.094 -0.308 0.000 1.015 277 V CA -0.986 61.027 62.300 -0.478 0.000 0.834 277 V CB 1.660 33.098 31.823 -0.643 0.000 1.001 277 V HN 0.680 nan 8.190 nan 0.000 0.428 278 P HA -0.102 nan 4.420 nan 0.000 0.219 278 P C 0.100 177.374 177.300 -0.043 0.000 1.150 278 P CA 1.111 64.152 63.100 -0.099 0.000 0.814 278 P CB 0.294 31.970 31.700 -0.040 0.000 0.787 279 Y N 1.351 121.564 120.300 -0.146 0.000 2.705 279 Y HA 0.332 4.883 4.550 0.002 0.000 0.355 279 Y C 0.120 175.971 175.900 -0.082 0.000 1.039 279 Y CA -1.233 56.814 58.100 -0.087 0.000 1.233 279 Y CB 0.632 39.069 38.460 -0.040 0.000 1.103 279 Y HN -0.285 nan 8.280 nan 0.000 0.624 280 V N 0.680 120.515 119.914 -0.132 0.000 3.051 280 V HA 0.506 4.627 4.120 0.002 0.000 0.306 280 V C -0.347 175.879 176.094 0.219 0.000 1.083 280 V CA 0.053 62.353 62.300 -0.000 0.000 1.104 280 V CB 1.588 33.386 31.823 -0.041 0.000 1.027 280 V HN 0.629 nan 8.190 nan 0.000 0.483 281 D N 0.417 121.107 120.400 0.484 0.000 2.752 281 D HA 0.412 5.053 4.640 0.002 0.000 0.313 281 D C 0.596 177.010 176.300 0.189 0.000 1.225 281 D CA -0.675 53.486 54.000 0.267 0.000 0.976 281 D CB 1.715 42.661 40.800 0.244 0.000 1.443 281 D HN 0.407 nan 8.370 nan 0.000 0.515 282 L N 1.098 122.376 121.223 0.092 0.000 2.127 282 L HA -0.127 4.214 4.340 0.002 0.000 0.211 282 L C 2.147 179.021 176.870 0.006 0.000 1.089 282 L CA 1.776 56.649 54.840 0.055 0.000 0.757 282 L CB -0.810 41.271 42.059 0.036 0.000 0.899 282 L HN 0.574 nan 8.230 nan 0.000 0.434 283 E N -1.643 118.496 120.200 -0.102 0.000 2.265 283 E HA -0.248 4.103 4.350 0.002 0.000 0.196 283 E C 1.413 177.873 176.600 -0.235 0.000 0.996 283 E CA 1.587 57.861 56.400 -0.208 0.000 0.832 283 E CB -0.449 29.071 29.700 -0.300 0.000 0.756 283 E HN 0.615 nan 8.360 nan 0.000 0.491 284 H N 0.117 119.267 119.070 0.133 0.000 2.548 284 H HA 0.127 4.684 4.556 0.002 0.000 0.265 284 H C 0.463 175.947 175.328 0.260 0.000 0.969 284 H CA 0.017 56.194 56.048 0.215 0.000 1.155 284 H CB 0.168 30.042 29.762 0.187 0.000 1.394 284 H HN 0.175 nan 8.280 nan 0.000 0.570 285 Q N 0.946 120.882 119.800 0.228 0.000 2.361 285 Q HA 0.326 4.667 4.340 0.002 0.000 0.276 285 Q C 0.220 176.332 176.000 0.186 0.000 1.022 285 Q CA 0.544 56.471 55.803 0.207 0.000 0.898 285 Q CB 0.491 29.303 28.738 0.122 0.000 1.246 285 Q HN 0.531 nan 8.270 nan 0.000 0.410 286 G N 1.409 110.343 108.800 0.224 0.000 2.356 286 G HA2 0.051 4.012 3.960 0.002 0.000 0.288 286 G HA3 0.051 4.012 3.960 0.002 0.000 0.288 286 G C -1.423 173.586 174.900 0.182 0.000 1.302 286 G CA -0.710 44.451 45.100 0.102 0.000 0.887 286 G HN 0.504 nan 8.290 nan 0.000 0.521 287 T N 0.986 115.582 114.554 0.071 0.000 2.749 287 T HA 0.652 5.003 4.350 0.002 0.000 0.287 287 T C -1.092 173.712 174.700 0.173 0.000 0.970 287 T CA 0.175 62.394 62.100 0.197 0.000 0.980 287 T CB 0.677 69.643 68.868 0.164 0.000 0.924 287 T HN 0.381 nan 8.240 nan 0.000 0.456 288 Y N 2.536 123.022 120.300 0.310 0.000 2.509 288 Y HA 0.734 5.285 4.550 0.002 0.000 0.341 288 Y C -0.102 176.132 175.900 0.556 0.000 1.038 288 Y CA -0.944 57.374 58.100 0.364 0.000 1.089 288 Y CB 1.815 40.459 38.460 0.306 0.000 1.241 288 Y HN 0.686 nan 8.280 nan 0.000 0.468 289 W N 0.190 121.792 121.300 0.503 0.000 2.989 289 W HA 0.583 5.243 4.660 0.001 0.000 0.344 289 W C -2.269 174.384 176.519 0.224 0.000 1.233 289 W CA -1.702 55.839 57.345 0.327 0.000 1.187 289 W CB 0.993 30.551 29.460 0.164 0.000 1.443 289 W HN 0.739 nan 8.180 nan 0.000 0.573 290 C N 2.073 121.396 119.300 0.038 0.000 2.441 290 C HA 0.575 5.036 4.460 0.002 0.000 0.318 290 C C -0.478 174.579 174.990 0.112 0.000 1.222 290 C CA -0.211 58.548 59.018 -0.431 0.000 1.474 290 C CB 0.064 27.054 27.740 -1.249 0.000 2.125 290 C HN 0.689 nan 8.230 nan 0.000 0.479 291 H N 3.291 122.406 119.070 0.075 0.000 2.562 291 H HA 0.654 5.211 4.556 0.002 0.000 0.314 291 H C -0.712 174.726 175.328 0.183 0.000 1.079 291 H CA 0.165 56.360 56.048 0.245 0.000 1.349 291 H CB 1.009 30.948 29.762 0.295 0.000 1.432 291 H HN 0.514 nan 8.280 nan 0.000 0.479 292 V N 7.738 127.447 119.914 -0.341 0.000 2.540 292 V HA 0.363 4.484 4.120 0.002 0.000 0.302 292 V C -1.157 174.746 176.094 -0.319 0.000 1.035 292 V CA -0.640 61.458 62.300 -0.337 0.000 0.873 292 V CB 0.596 32.253 31.823 -0.277 0.000 0.992 292 V HN 0.862 nan 8.190 nan 0.000 0.428 293 Y N 3.119 123.192 120.300 -0.380 0.000 2.624 293 Y HA 0.830 5.381 4.550 0.002 0.000 0.334 293 Y C -0.810 175.044 175.900 -0.077 0.000 1.155 293 Y CA -1.149 56.819 58.100 -0.221 0.000 1.046 293 Y CB 1.479 39.853 38.460 -0.144 0.000 1.316 293 Y HN 0.646 nan 8.280 nan 0.000 0.457 294 N N -0.692 118.010 118.700 0.003 0.000 3.439 294 N HA 0.244 4.985 4.740 0.002 0.000 0.343 294 N C -0.508 175.058 175.510 0.094 0.000 1.597 294 N CA -0.279 52.769 53.050 -0.005 0.000 0.733 294 N CB -0.034 38.448 38.487 -0.009 0.000 1.973 294 N HN 0.711 nan 8.380 nan 0.000 0.646 295 D N -1.997 118.434 120.400 0.051 0.000 2.324 295 D HA 0.080 4.721 4.640 0.002 0.000 0.235 295 D C 0.889 177.216 176.300 0.045 0.000 1.095 295 D CA 0.375 54.407 54.000 0.054 0.000 0.871 295 D CB 0.286 41.103 40.800 0.030 0.000 0.906 295 D HN 0.617 nan 8.370 nan 0.000 0.522 296 R N -0.657 119.869 120.500 0.043 0.000 2.444 296 R HA 0.153 4.494 4.340 0.002 0.000 0.201 296 R C -0.634 175.687 176.300 0.035 0.000 0.861 296 R CA 0.019 56.138 56.100 0.032 0.000 1.034 296 R CB 0.888 31.199 30.300 0.019 0.000 1.347 296 R HN -0.027 nan 8.270 nan 0.000 0.659 297 D N -0.424 120.000 120.400 0.040 0.000 2.602 297 D HA 0.354 4.995 4.640 0.002 0.000 0.236 297 D C -1.302 175.023 176.300 0.041 0.000 1.209 297 D CA -0.371 53.648 54.000 0.031 0.000 0.831 297 D CB 2.617 43.422 40.800 0.008 0.000 1.478 297 D HN 0.003 nan 8.370 nan 0.000 0.438 298 S N 0.230 115.949 115.700 0.032 0.000 2.638 298 S HA 0.630 5.100 4.470 0.002 0.000 0.274 298 S C -1.063 173.518 174.600 -0.031 0.000 1.157 298 S CA -0.827 57.362 58.200 -0.018 0.000 0.826 298 S CB 2.860 66.088 63.200 0.046 0.000 1.139 298 S HN 0.391 nan 8.310 nan 0.000 0.474 299 Q N 0.155 119.894 119.800 -0.102 0.000 2.435 299 Q HA 0.415 4.756 4.340 0.002 0.000 0.282 299 Q C -2.056 173.943 176.000 -0.002 0.000 1.020 299 Q CA -0.874 54.912 55.803 -0.029 0.000 0.820 299 Q CB 2.051 30.774 28.738 -0.026 0.000 1.436 299 Q HN 0.515 nan 8.270 nan 0.000 0.395 300 D N 1.275 121.727 120.400 0.087 0.000 2.168 300 D HA 0.216 4.857 4.640 0.002 0.000 0.246 300 D C -0.081 176.293 176.300 0.123 0.000 1.050 300 D CA -0.064 54.046 54.000 0.182 0.000 0.857 300 D CB 1.644 42.475 40.800 0.051 0.000 1.169 300 D HN 0.545 nan 8.370 nan 0.000 0.453 301 S N 1.583 117.400 115.700 0.195 0.000 2.580 301 S HA 0.113 4.583 4.470 0.002 0.000 0.266 301 S C 0.442 175.131 174.600 0.149 0.000 1.354 301 S CA -0.498 57.795 58.200 0.157 0.000 1.008 301 S CB 0.790 64.088 63.200 0.162 0.000 0.898 301 S HN 0.237 nan 8.310 nan 0.000 0.555 302 K N 1.088 121.563 120.400 0.125 0.000 2.494 302 K HA 0.041 4.362 4.320 0.002 0.000 0.273 302 K C 0.006 176.720 176.600 0.190 0.000 0.970 302 K CA 0.431 56.785 56.287 0.112 0.000 0.963 302 K CB 0.212 32.774 32.500 0.103 0.000 0.913 302 K HN 0.521 nan 8.250 nan 0.000 0.502 303 K N 1.825 122.307 120.400 0.137 0.000 2.234 303 K HA 0.202 4.523 4.320 0.002 0.000 0.282 303 K C -0.283 176.447 176.600 0.217 0.000 1.039 303 K CA -0.560 55.853 56.287 0.210 0.000 0.928 303 K CB 1.082 33.638 32.500 0.094 0.000 1.039 303 K HN 0.378 nan 8.250 nan 0.000 0.470 304 V N -0.633 119.461 119.914 0.300 0.000 2.960 304 V HA 0.513 4.634 4.120 0.002 0.000 0.315 304 V C -0.704 175.557 176.094 0.277 0.000 1.087 304 V CA -0.959 61.489 62.300 0.247 0.000 0.982 304 V CB 1.887 33.849 31.823 0.231 0.000 1.039 304 V HN 0.826 nan 8.190 nan 0.000 0.437 305 E N 1.950 122.274 120.200 0.207 0.000 2.171 305 E HA 0.558 4.909 4.350 0.002 0.000 0.271 305 E C -1.513 175.198 176.600 0.185 0.000 0.916 305 E CA -0.896 55.632 56.400 0.212 0.000 0.774 305 E CB 1.749 31.536 29.700 0.145 0.000 1.128 305 E HN 0.693 nan 8.360 nan 0.000 0.403 306 I N 5.910 126.623 120.570 0.239 0.000 2.330 306 I HA 0.338 4.509 4.170 0.002 0.000 0.289 306 I C -0.086 176.126 176.117 0.158 0.000 1.001 306 I CA -0.567 60.832 61.300 0.165 0.000 1.193 306 I CB 0.838 38.939 38.000 0.169 0.000 1.345 306 I HN 0.566 nan 8.210 nan 0.000 0.461 307 I N 6.380 127.011 120.570 0.101 0.000 2.377 307 I HA 0.396 4.567 4.170 0.002 0.000 0.293 307 I C -0.233 175.925 176.117 0.067 0.000 0.987 307 I CA -0.671 60.679 61.300 0.083 0.000 1.185 307 I CB 2.024 40.061 38.000 0.062 0.000 1.341 307 I HN 0.219 nan 8.210 nan 0.000 0.455 308 I N 4.405 125.017 120.570 0.070 0.000 2.330 308 I HA 0.349 4.520 4.170 0.002 0.000 0.289 308 I C 0.328 176.469 176.117 0.040 0.000 1.001 308 I CA -0.136 61.197 61.300 0.056 0.000 1.193 308 I CB 0.755 38.803 38.000 0.079 0.000 1.345 308 I HN 0.685 nan 8.210 nan 0.000 0.461 309 D N 0.000 120.415 120.400 0.024 0.000 6.856 309 D HA 0.000 4.641 4.640 0.002 0.000 0.175 309 D CA 0.000 54.011 54.000 0.019 0.000 0.868 309 D CB 0.000 40.807 40.800 0.012 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683