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_A 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 0.000 174.593 174.600 -0.012 0.000 1.055 225 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 225 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 226 K N 3.009 123.403 120.400 -0.010 0.000 2.350 226 K HA 0.390 4.710 4.320 0.000 0.000 0.279 226 K C -0.042 176.547 176.600 -0.018 0.000 1.027 226 K CA -0.428 55.852 56.287 -0.011 0.000 0.969 226 K CB 0.488 32.984 32.500 -0.007 0.000 0.954 226 K HN 0.656 nan 8.250 nan 0.000 0.474 227 L N 3.808 125.016 121.223 -0.025 0.000 2.462 227 L HA 0.105 4.446 4.340 0.000 0.000 0.272 227 L C -0.853 175.998 176.870 -0.032 0.000 1.166 227 L CA 0.286 55.101 54.840 -0.041 0.000 0.880 227 L CB 0.487 42.512 42.059 -0.058 0.000 1.142 227 L HN 0.717 nan 8.230 nan 0.000 0.473 228 Q N 4.846 124.630 119.800 -0.027 0.000 2.268 228 Q HA 0.427 4.767 4.340 0.000 0.000 0.266 228 Q C -1.314 174.686 176.000 0.001 0.000 1.006 228 Q CA -0.339 55.457 55.803 -0.012 0.000 0.824 228 Q CB 1.579 30.316 28.738 -0.003 0.000 1.306 228 Q HN 0.660 nan 8.270 nan 0.000 0.424 229 I N 3.991 124.566 120.570 0.009 0.000 2.533 229 I HA 0.079 4.249 4.170 0.000 0.000 0.284 229 I C 1.010 177.152 176.117 0.042 0.000 1.109 229 I CA -0.112 61.210 61.300 0.037 0.000 1.412 229 I CB 0.529 38.555 38.000 0.043 0.000 1.396 229 I HN 0.961 nan 8.210 nan 0.000 0.543 230 C N 4.091 123.423 119.300 0.053 0.000 3.403 230 C HA 0.432 4.892 4.460 0.000 0.000 0.317 230 C C 0.385 175.406 174.990 0.052 0.000 1.346 230 C CA -0.420 58.625 59.018 0.045 0.000 1.743 230 C CB -0.715 27.047 27.740 0.037 0.000 2.308 230 C HN 0.445 nan 8.230 nan 0.000 0.675 231 V N 2.710 122.665 119.914 0.069 0.000 2.482 231 V HA 0.438 4.558 4.120 0.000 0.000 0.295 231 V C -0.900 175.254 176.094 0.100 0.000 1.026 231 V CA -0.049 62.295 62.300 0.074 0.000 0.856 231 V CB 1.511 33.375 31.823 0.069 0.000 1.001 231 V HN 0.297 nan 8.190 nan 0.000 0.424 232 E N 5.829 126.088 120.200 0.098 0.000 2.266 232 E HA 0.434 4.784 4.350 0.000 0.000 0.277 232 E C -2.356 174.335 176.600 0.152 0.000 1.018 232 E CA -1.703 54.770 56.400 0.122 0.000 0.840 232 E CB 1.929 31.689 29.700 0.099 0.000 1.082 232 E HN 0.416 nan 8.360 nan 0.000 0.395 233 P HA 0.096 nan 4.420 nan 0.000 0.272 233 P C -0.539 176.858 177.300 0.162 0.000 1.240 233 P CA -0.222 63.023 63.100 0.242 0.000 0.791 233 P CB 0.571 32.517 31.700 0.410 0.000 0.978 234 T N 0.402 115.028 114.554 0.120 0.000 2.841 234 T HA 0.306 4.657 4.350 0.000 0.000 0.283 234 T C 0.128 174.873 174.700 0.073 0.000 1.000 234 T CA -0.374 61.775 62.100 0.082 0.000 0.977 234 T CB 0.843 69.740 68.868 0.048 0.000 0.979 234 T HN 0.213 nan 8.240 nan 0.000 0.446 235 S N 3.012 118.760 115.700 0.079 0.000 2.579 235 S HA 0.311 4.781 4.470 0.000 0.000 0.275 235 S C -0.100 174.525 174.600 0.041 0.000 1.345 235 S CA -0.617 57.628 58.200 0.074 0.000 1.031 235 S CB 0.339 63.588 63.200 0.081 0.000 0.892 235 S HN 0.521 nan 8.310 nan 0.000 0.529 236 Q N 1.256 121.077 119.800 0.035 0.000 2.379 236 Q HA 0.392 4.732 4.340 0.000 0.000 0.278 236 Q C -1.055 174.961 176.000 0.026 0.000 1.068 236 Q CA -0.637 55.173 55.803 0.013 0.000 0.816 236 Q CB 2.410 31.136 28.738 -0.020 0.000 1.387 236 Q HN 0.566 nan 8.270 nan 0.000 0.413 237 K N 2.793 123.204 120.400 0.019 0.000 2.425 237 K HA 0.572 4.892 4.320 0.000 0.000 0.259 237 K C -1.102 175.506 176.600 0.014 0.000 0.978 237 K CA -0.185 56.117 56.287 0.024 0.000 0.883 237 K CB 0.560 33.075 32.500 0.025 0.000 1.110 237 K HN 0.525 nan 8.250 nan 0.000 0.436 238 L N 4.837 126.071 121.223 0.018 0.000 2.319 238 L HA 0.601 4.941 4.340 0.000 0.000 0.267 238 L C -0.017 176.866 176.870 0.021 0.000 1.011 238 L CA -1.272 53.573 54.840 0.008 0.000 0.818 238 L CB 2.032 44.089 42.059 -0.002 0.000 1.316 238 L HN 0.629 nan 8.230 nan 0.000 0.432 239 M N -0.011 119.599 119.600 0.017 0.000 2.705 239 M HA 0.657 5.137 4.480 0.000 0.000 0.311 239 M C -2.673 173.650 176.300 0.038 0.000 1.214 239 M CA -2.110 53.207 55.300 0.028 0.000 0.920 239 M CB 1.105 33.719 32.600 0.023 0.000 1.687 239 M HN 0.086 nan 8.290 nan 0.000 0.481 240 P HA 0.107 nan 4.420 nan 0.000 0.264 240 P C 0.774 178.117 177.300 0.070 0.000 1.183 240 P CA 1.503 64.644 63.100 0.068 0.000 0.763 240 P CB 0.495 32.231 31.700 0.060 0.000 0.807 241 G N 1.379 110.240 108.800 0.101 0.000 2.234 241 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 241 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 241 G C 0.427 175.380 174.900 0.088 0.000 0.997 241 G CA 0.304 45.494 45.100 0.150 0.000 0.623 241 G HN 0.806 nan 8.290 nan 0.000 0.514 242 S N -0.164 115.544 115.700 0.014 0.000 2.681 242 S HA 0.711 5.181 4.470 0.000 0.000 0.270 242 S C 0.107 174.631 174.600 -0.126 0.000 1.209 242 S CA 0.521 58.688 58.200 -0.056 0.000 0.988 242 S CB 1.774 64.950 63.200 -0.040 0.000 1.006 242 S HN 0.567 nan 8.310 nan 0.000 0.558 243 T N 1.929 116.380 114.554 -0.172 0.000 2.837 243 T HA 0.441 4.791 4.350 0.000 0.000 0.285 243 T C -0.545 174.023 174.700 -0.220 0.000 0.984 243 T CA -0.446 61.511 62.100 -0.237 0.000 1.049 243 T CB 0.729 69.446 68.868 -0.253 0.000 0.947 243 T HN 0.547 nan 8.240 nan 0.000 0.472 244 L N 5.373 126.425 121.223 -0.284 0.000 2.264 244 L HA 0.723 5.063 4.340 0.000 0.000 0.289 244 L C -0.604 176.053 176.870 -0.354 0.000 1.044 244 L CA -0.403 54.257 54.840 -0.301 0.000 0.807 244 L CB 0.848 42.698 42.059 -0.347 0.000 1.192 244 L HN 0.448 nan 8.230 nan 0.000 0.425 245 V N 7.030 126.774 119.914 -0.284 0.000 2.656 245 V HA 0.633 4.754 4.120 0.000 0.000 0.307 245 V C -1.066 174.877 176.094 -0.252 0.000 1.051 245 V CA -0.560 61.564 62.300 -0.294 0.000 0.893 245 V CB 2.019 33.712 31.823 -0.217 0.000 0.999 245 V HN 0.744 nan 8.190 nan 0.000 0.426 246 L N 5.763 126.798 121.223 -0.313 0.000 2.381 246 L HA 0.692 5.032 4.340 0.000 0.000 0.268 246 L C -0.682 176.105 176.870 -0.139 0.000 0.997 246 L CA -0.432 54.253 54.840 -0.259 0.000 0.818 246 L CB 2.084 43.830 42.059 -0.522 0.000 1.310 246 L HN 0.722 nan 8.230 nan 0.000 0.416 247 Q N 1.858 121.743 119.800 0.143 0.000 2.359 247 Q HA 0.582 4.922 4.340 0.000 0.000 0.274 247 Q C -1.883 174.359 176.000 0.403 0.000 1.074 247 Q CA -0.507 55.448 55.803 0.253 0.000 0.810 247 Q CB 2.957 31.752 28.738 0.095 0.000 1.342 247 Q HN 0.716 nan 8.270 nan 0.000 0.427 248 C N 3.488 123.013 119.300 0.375 0.000 2.551 248 C HA 0.805 5.265 4.460 0.000 0.000 0.332 248 C C -1.502 173.560 174.990 0.120 0.000 1.139 248 C CA -0.179 58.970 59.018 0.219 0.000 1.328 248 C CB 0.868 28.671 27.740 0.105 0.000 1.903 248 C HN 0.668 nan 8.230 nan 0.000 0.459 249 V N 5.257 125.255 119.914 0.139 0.000 2.588 249 V HA 0.896 5.016 4.120 0.000 0.000 0.304 249 V C 0.321 176.527 176.094 0.186 0.000 1.042 249 V CA -0.126 62.255 62.300 0.135 0.000 0.877 249 V CB 1.457 33.317 31.823 0.061 0.000 0.996 249 V HN 1.195 nan 8.190 nan 0.000 0.425 250 A N 3.800 126.776 122.820 0.259 0.000 2.384 250 A HA 1.003 5.323 4.320 0.000 0.000 0.312 250 A C -0.503 177.128 177.584 0.078 0.000 1.113 250 A CA -0.582 51.528 52.037 0.121 0.000 0.779 250 A CB 2.125 21.138 19.000 0.022 0.000 1.307 250 A HN 1.475 nan 8.150 nan 0.000 0.436 251 V N -1.617 118.312 119.914 0.025 0.000 2.994 251 V HA 1.050 5.170 4.120 0.000 0.000 0.318 251 V C 0.226 176.305 176.094 -0.024 0.000 1.085 251 V CA -0.037 62.266 62.300 0.004 0.000 0.998 251 V CB 1.121 32.948 31.823 0.007 0.000 1.063 251 V HN 2.463 nan 8.190 nan 0.000 0.447 252 G N 0.258 109.040 108.800 -0.030 0.000 2.350 252 G HA2 0.479 4.439 3.960 0.000 0.000 0.305 252 G HA3 0.479 4.439 3.960 0.000 0.000 0.305 252 G C -1.112 173.763 174.900 -0.041 0.000 1.479 252 G CA -0.084 44.994 45.100 -0.038 0.000 0.949 252 G HN 1.587 nan 8.290 nan 0.000 0.651 253 S N 0.607 116.288 115.700 -0.032 0.000 2.619 253 S HA 0.805 5.275 4.470 0.000 0.000 0.280 253 S C -2.697 171.891 174.600 -0.020 0.000 1.150 253 S CA -0.864 57.319 58.200 -0.029 0.000 0.978 253 S CB 1.857 65.046 63.200 -0.019 0.000 1.041 253 S HN 0.502 nan 8.310 nan 0.000 0.485 254 P HA 0.204 nan 4.420 nan 0.000 0.269 254 P C -0.468 176.791 177.300 -0.067 0.000 1.217 254 P CA -0.244 62.841 63.100 -0.026 0.000 0.783 254 P CB 0.229 31.931 31.700 0.004 0.000 0.898 255 I N 3.055 123.567 120.570 -0.097 0.000 2.741 255 I HA -0.013 4.158 4.170 0.000 0.000 0.288 255 I C -1.791 174.153 176.117 -0.289 0.000 1.192 255 I CA -1.228 59.976 61.300 -0.159 0.000 1.426 255 I CB -0.287 37.617 38.000 -0.161 0.000 1.367 255 I HN 0.227 nan 8.210 nan 0.000 0.563 256 P HA 0.101 nan 4.420 nan 0.000 0.269 256 P C -1.056 175.823 177.300 -0.702 0.000 1.209 256 P CA 0.188 63.011 63.100 -0.461 0.000 0.776 256 P CB 0.410 31.837 31.700 -0.454 0.000 0.876 257 H N 0.341 118.945 119.070 -0.777 0.000 2.595 257 H HA 0.576 5.132 4.556 0.000 0.000 0.346 257 H C -0.637 174.141 175.328 -0.916 0.000 1.181 257 H CA 0.019 55.616 56.048 -0.751 0.000 1.242 257 H CB 0.818 29.968 29.762 -1.019 0.000 1.652 257 H HN 0.378 nan 8.280 nan 0.000 0.548 258 Y N -0.062 120.232 120.300 -0.011 0.000 2.512 258 Y HA 0.411 4.961 4.550 0.000 0.000 0.348 258 Y C -0.663 175.311 175.900 0.123 0.000 0.990 258 Y CA -0.893 57.218 58.100 0.018 0.000 1.033 258 Y CB 2.361 40.794 38.460 -0.044 0.000 1.259 258 Y HN 0.473 nan 8.280 nan 0.000 0.461 259 Q N 1.557 121.462 119.800 0.175 0.000 2.280 259 Q HA 0.356 4.696 4.340 0.000 0.000 0.259 259 Q C -2.233 173.623 176.000 -0.239 0.000 0.964 259 Q CA -0.735 55.086 55.803 0.029 0.000 0.844 259 Q CB 1.022 29.810 28.738 0.083 0.000 1.334 259 Q HN 0.641 nan 8.270 nan 0.000 0.423 260 W N 4.000 125.138 121.300 -0.271 0.000 2.303 260 W HA 0.656 5.316 4.660 0.000 0.000 0.334 260 W C -0.462 175.562 176.519 -0.825 0.000 1.197 260 W CA -0.029 57.099 57.345 -0.361 0.000 1.262 260 W CB 0.844 30.108 29.460 -0.327 0.000 1.153 260 W HN 0.525 nan 8.180 nan 0.000 0.596 261 F N 1.625 121.345 119.950 -0.382 0.000 2.576 261 F HA 0.419 4.946 4.527 0.000 0.000 0.313 261 F C -0.094 175.466 175.800 -0.398 0.000 1.078 261 F CA -1.391 56.267 58.000 -0.569 0.000 0.921 261 F CB 2.021 40.270 39.000 -1.252 0.000 1.232 261 F HN 0.045 nan 8.300 nan 0.000 0.459 262 K N 2.265 122.556 120.400 -0.181 0.000 2.541 262 K HA 0.325 4.645 4.320 0.000 0.000 0.250 262 K C -0.779 175.737 176.600 -0.140 0.000 0.950 262 K CA -0.550 55.498 56.287 -0.397 0.000 0.805 262 K CB 0.837 33.026 32.500 -0.520 0.000 1.166 262 K HN 0.720 nan 8.250 nan 0.000 0.430 263 N N 4.368 123.031 118.700 -0.062 0.000 2.714 263 N HA -0.188 4.552 4.740 0.000 0.000 0.252 263 N C -0.820 174.747 175.510 0.095 0.000 1.014 263 N CA 1.583 54.650 53.050 0.028 0.000 0.735 263 N CB -0.687 37.785 38.487 -0.024 0.000 0.924 263 N HN 0.940 nan 8.380 nan 0.000 0.540 264 E N -3.496 116.833 120.200 0.215 0.000 3.916 264 E HA -0.231 4.119 4.350 0.000 0.000 0.331 264 E C -0.187 176.564 176.600 0.252 0.000 0.729 264 E CA 0.962 57.514 56.400 0.254 0.000 1.222 264 E CB -1.372 28.414 29.700 0.144 0.000 1.633 264 E HN 0.634 nan 8.360 nan 0.000 0.437 265 L N 1.372 122.722 121.223 0.212 0.000 2.346 265 L HA 0.489 4.829 4.340 0.000 0.000 0.274 265 L C -2.216 174.706 176.870 0.086 0.000 1.007 265 L CA -2.199 52.737 54.840 0.160 0.000 0.818 265 L CB 1.659 43.746 42.059 0.046 0.000 1.284 265 L HN -0.273 nan 8.230 nan 0.000 0.424 266 P HA 0.114 nan 4.420 nan 0.000 0.271 266 P C -0.840 176.241 177.300 -0.366 0.000 1.216 266 P CA -0.134 62.591 63.100 -0.625 0.000 0.776 266 P CB 0.758 32.166 31.700 -0.487 0.000 0.881 267 L N 3.240 124.220 121.223 -0.406 0.000 2.325 267 L HA 0.159 4.499 4.340 0.000 0.000 0.284 267 L C 1.166 177.943 176.870 -0.156 0.000 1.089 267 L CA -0.361 54.344 54.840 -0.226 0.000 0.836 267 L CB 0.031 41.924 42.059 -0.278 0.000 1.184 267 L HN 0.415 nan 8.230 nan 0.000 0.444 268 T N -0.266 114.239 114.554 -0.082 0.000 2.758 268 T HA 0.185 4.535 4.350 0.000 0.000 0.281 268 T C 0.938 175.638 174.700 0.000 0.000 0.963 268 T CA 0.601 62.676 62.100 -0.041 0.000 1.201 268 T CB -0.105 68.754 68.868 -0.015 0.000 0.906 268 T HN 1.028 nan 8.240 nan 0.000 0.528 269 H N -0.262 118.812 119.070 0.007 0.000 3.049 269 H HA -0.100 4.456 4.556 0.000 0.000 0.250 269 H C -0.084 175.291 175.328 0.079 0.000 1.219 269 H CA 0.593 56.667 56.048 0.043 0.000 1.117 269 H CB -2.677 27.111 29.762 0.044 0.000 1.251 269 H HN 0.820 nan 8.280 nan 0.000 0.338 270 E N 1.205 121.451 120.200 0.077 0.000 2.167 270 E HA 0.334 4.684 4.350 0.000 0.000 0.247 270 E C 0.922 177.681 176.600 0.266 0.000 0.961 270 E CA 0.347 56.850 56.400 0.172 0.000 0.797 270 E CB 0.634 30.402 29.700 0.113 0.000 1.182 270 E HN 0.920 nan 8.360 nan 0.000 0.437 271 T N -1.155 113.543 114.554 0.241 0.000 3.252 271 T HA 0.324 4.674 4.350 0.000 0.000 0.286 271 T C 0.423 175.286 174.700 0.273 0.000 1.013 271 T CA -0.422 61.832 62.100 0.256 0.000 0.914 271 T CB 0.423 69.411 68.868 0.199 0.000 1.131 271 T HN -0.020 nan 8.240 nan 0.000 0.529 272 K N 0.704 121.263 120.400 0.264 0.000 2.238 272 K HA 0.539 4.859 4.320 0.000 0.000 0.239 272 K C 0.527 177.172 176.600 0.076 0.000 0.987 272 K CA -1.037 55.317 56.287 0.113 0.000 0.857 272 K CB 1.856 34.398 32.500 0.070 0.000 1.154 272 K HN -0.148 nan 8.250 nan 0.000 0.439 273 K N 0.419 120.652 120.400 -0.277 0.000 2.152 273 K HA -0.070 4.250 4.320 0.000 0.000 0.206 273 K C 0.346 177.023 176.600 0.128 0.000 1.048 273 K CA 1.112 57.195 56.287 -0.340 0.000 0.933 273 K CB -0.152 32.110 32.500 -0.397 0.000 0.721 273 K HN 0.316 nan 8.250 nan 0.000 0.447 274 L N 0.699 121.966 121.223 0.072 0.000 2.309 274 L HA 0.272 4.612 4.340 0.000 0.000 0.282 274 L C -0.803 176.015 176.870 -0.086 0.000 1.036 274 L CA -1.102 53.737 54.840 -0.001 0.000 0.806 274 L CB 0.902 42.917 42.059 -0.073 0.000 1.220 274 L HN -0.014 nan 8.230 nan 0.000 0.429 275 Y N 4.306 124.284 120.300 -0.538 0.000 2.331 275 Y HA 0.661 5.211 4.550 0.000 0.000 0.334 275 Y C -0.920 174.691 175.900 -0.483 0.000 0.960 275 Y CA -1.114 56.575 58.100 -0.685 0.000 1.130 275 Y CB 1.438 39.093 38.460 -1.342 0.000 1.164 275 Y HN 0.487 nan 8.280 nan 0.000 0.458 276 M N 6.903 125.966 119.600 -0.895 0.000 2.324 276 M HA 0.513 4.993 4.480 0.000 0.000 0.288 276 M C -1.704 174.158 176.300 -0.729 0.000 1.097 276 M CA -0.978 53.894 55.300 -0.714 0.000 0.928 276 M CB 2.377 34.733 32.600 -0.407 0.000 1.648 276 M HN 0.336 nan 8.290 nan 0.000 0.460 277 V N 4.302 123.814 119.914 -0.670 0.000 2.378 277 V HA 0.319 4.439 4.120 0.000 0.000 0.288 277 V C -1.815 174.032 176.094 -0.412 0.000 1.016 277 V CA -1.119 60.860 62.300 -0.535 0.000 0.840 277 V CB 1.568 32.994 31.823 -0.662 0.000 0.994 277 V HN 0.686 nan 8.190 nan 0.000 0.431 278 P HA -0.059 nan 4.420 nan 0.000 0.217 278 P C -0.255 176.726 177.300 -0.532 0.000 1.151 278 P CA 1.171 64.019 63.100 -0.421 0.000 0.828 278 P CB 0.239 31.704 31.700 -0.392 0.000 0.788 279 Y N 0.043 120.251 120.300 -0.153 0.000 2.402 279 Y HA 0.288 4.838 4.550 0.000 0.000 0.325 279 Y C 0.482 176.319 175.900 -0.105 0.000 1.009 279 Y CA -1.345 56.697 58.100 -0.097 0.000 1.278 279 Y CB 1.429 39.861 38.460 -0.046 0.000 1.105 279 Y HN -0.238 nan 8.280 nan 0.000 0.476 280 V N -0.719 119.195 119.914 0.000 0.000 2.953 280 V HA 0.653 4.773 4.120 0.000 0.000 0.304 280 V C -0.471 175.765 176.094 0.237 0.000 1.073 280 V CA -0.069 62.251 62.300 0.033 0.000 1.064 280 V CB 1.955 33.767 31.823 -0.018 0.000 1.047 280 V HN 0.661 nan 8.190 nan 0.000 0.478 281 D N 0.372 121.055 120.400 0.472 0.000 2.798 281 D HA 0.427 5.067 4.640 0.000 0.000 0.308 281 D C 0.956 177.355 176.300 0.166 0.000 1.187 281 D CA -0.619 53.516 54.000 0.223 0.000 1.033 281 D CB 1.912 42.795 40.800 0.138 0.000 1.445 281 D HN 0.499 nan 8.370 nan 0.000 0.550 282 L N 0.559 121.825 121.223 0.071 0.000 2.191 282 L HA -0.116 4.224 4.340 0.000 0.000 0.212 282 L C 2.067 178.941 176.870 0.006 0.000 1.103 282 L CA 1.225 56.094 54.840 0.049 0.000 0.769 282 L CB -0.468 41.609 42.059 0.030 0.000 0.908 282 L HN 0.531 nan 8.230 nan 0.000 0.438 283 E N -0.678 119.464 120.200 -0.097 0.000 2.265 283 E HA -0.231 4.119 4.350 0.000 0.000 0.196 283 E C 1.487 177.956 176.600 -0.219 0.000 0.996 283 E CA 1.143 57.428 56.400 -0.193 0.000 0.832 283 E CB -0.270 29.256 29.700 -0.291 0.000 0.756 283 E HN 0.593 nan 8.360 nan 0.000 0.491 284 H N 0.306 119.448 119.070 0.120 0.000 2.539 284 H HA 0.113 4.669 4.556 0.000 0.000 0.267 284 H C 0.414 175.895 175.328 0.255 0.000 0.982 284 H CA 0.170 56.338 56.048 0.200 0.000 1.146 284 H CB 0.019 29.878 29.762 0.162 0.000 1.382 284 H HN 0.312 nan 8.280 nan 0.000 0.577 285 Q N 0.654 120.595 119.800 0.235 0.000 2.364 285 Q HA 0.368 4.708 4.340 0.000 0.000 0.267 285 Q C 0.169 176.290 176.000 0.201 0.000 0.999 285 Q CA 0.423 56.355 55.803 0.216 0.000 0.886 285 Q CB 0.691 29.506 28.738 0.128 0.000 1.243 285 Q HN 0.523 nan 8.270 nan 0.000 0.415 286 G N 1.270 110.215 108.800 0.242 0.000 2.343 286 G HA2 0.108 4.068 3.960 0.000 0.000 0.289 286 G HA3 0.108 4.068 3.960 0.000 0.000 0.289 286 G C -1.460 173.552 174.900 0.187 0.000 1.295 286 G CA -0.707 44.458 45.100 0.108 0.000 0.869 286 G HN 0.505 nan 8.290 nan 0.000 0.522 287 T N 0.884 115.479 114.554 0.068 0.000 2.771 287 T HA 0.671 5.021 4.350 0.000 0.000 0.281 287 T C -1.178 173.637 174.700 0.193 0.000 0.982 287 T CA 0.096 62.319 62.100 0.207 0.000 0.978 287 T CB 0.789 69.762 68.868 0.174 0.000 0.930 287 T HN 0.383 nan 8.240 nan 0.000 0.447 288 Y N 2.290 122.794 120.300 0.340 0.000 2.524 288 Y HA 0.752 5.302 4.550 0.000 0.000 0.344 288 Y C -0.191 176.066 175.900 0.595 0.000 1.012 288 Y CA -0.978 57.355 58.100 0.388 0.000 1.068 288 Y CB 1.891 40.539 38.460 0.314 0.000 1.249 288 Y HN 0.675 nan 8.280 nan 0.000 0.468 289 W N -0.104 121.503 121.300 0.511 0.000 2.989 289 W HA 0.569 5.229 4.660 -0.000 0.000 0.344 289 W C -2.209 174.439 176.519 0.216 0.000 1.233 289 W CA -1.697 55.846 57.345 0.331 0.000 1.187 289 W CB 0.933 30.497 29.460 0.174 0.000 1.443 289 W HN 0.737 nan 8.180 nan 0.000 0.573 290 C N 1.993 121.303 119.300 0.017 0.000 2.408 290 C HA 0.580 5.040 4.460 0.000 0.000 0.321 290 C C -0.415 174.639 174.990 0.106 0.000 1.245 290 C CA -0.206 58.550 59.018 -0.436 0.000 1.523 290 C CB -0.004 26.989 27.740 -1.246 0.000 2.178 290 C HN 0.680 nan 8.230 nan 0.000 0.488 291 H N 3.358 122.486 119.070 0.096 0.000 2.562 291 H HA 0.640 5.196 4.556 0.000 0.000 0.314 291 H C -0.696 174.737 175.328 0.174 0.000 1.079 291 H CA 0.158 56.350 56.048 0.240 0.000 1.349 291 H CB 0.954 30.900 29.762 0.306 0.000 1.432 291 H HN 0.516 nan 8.280 nan 0.000 0.479 292 V N 7.781 127.490 119.914 -0.342 0.000 2.495 292 V HA 0.360 4.480 4.120 0.000 0.000 0.298 292 V C -1.115 174.783 176.094 -0.328 0.000 1.031 292 V CA -0.657 61.428 62.300 -0.359 0.000 0.871 292 V CB 0.541 32.168 31.823 -0.326 0.000 0.988 292 V HN 0.857 nan 8.190 nan 0.000 0.432 293 Y N 2.994 123.066 120.300 -0.380 0.000 2.624 293 Y HA 0.841 5.391 4.550 0.000 0.000 0.334 293 Y C -0.786 175.081 175.900 -0.056 0.000 1.155 293 Y CA -1.161 56.811 58.100 -0.213 0.000 1.046 293 Y CB 1.519 39.903 38.460 -0.126 0.000 1.316 293 Y HN 0.651 nan 8.280 nan 0.000 0.457 294 N N -0.771 117.958 118.700 0.047 0.000 3.343 294 N HA 0.239 4.979 4.740 0.000 0.000 0.330 294 N C -0.473 175.123 175.510 0.144 0.000 1.560 294 N CA -0.294 52.793 53.050 0.062 0.000 0.752 294 N CB 0.015 38.501 38.487 -0.003 0.000 1.863 294 N HN 0.714 nan 8.380 nan 0.000 0.636 295 D N -1.922 118.537 120.400 0.098 0.000 2.336 295 D HA 0.057 4.697 4.640 0.000 0.000 0.229 295 D C 0.893 177.230 176.300 0.061 0.000 1.061 295 D CA 0.482 54.533 54.000 0.085 0.000 0.875 295 D CB 0.295 41.133 40.800 0.063 0.000 0.904 295 D HN 0.594 nan 8.370 nan 0.000 0.525 296 R N -0.735 119.798 120.500 0.054 0.000 2.470 296 R HA 0.142 4.483 4.340 0.000 0.000 0.210 296 R C -0.705 175.617 176.300 0.037 0.000 0.873 296 R CA 0.054 56.175 56.100 0.036 0.000 1.015 296 R CB 0.791 31.104 30.300 0.022 0.000 1.348 296 R HN -0.029 nan 8.270 nan 0.000 0.650 297 D N -0.717 119.709 120.400 0.042 0.000 2.602 297 D HA 0.376 5.016 4.640 0.000 0.000 0.236 297 D C -1.405 174.920 176.300 0.042 0.000 1.209 297 D CA -0.304 53.714 54.000 0.030 0.000 0.831 297 D CB 2.515 43.317 40.800 0.003 0.000 1.478 297 D HN -0.091 nan 8.370 nan 0.000 0.438 298 S N 0.331 116.048 115.700 0.029 0.000 2.595 298 S HA 0.696 5.166 4.470 0.000 0.000 0.281 298 S C -1.076 173.502 174.600 -0.038 0.000 1.117 298 S CA -0.791 57.401 58.200 -0.013 0.000 0.873 298 S CB 2.559 65.822 63.200 0.106 0.000 1.108 298 S HN 0.321 nan 8.310 nan 0.000 0.477 299 Q N 0.539 120.270 119.800 -0.114 0.000 2.377 299 Q HA 0.392 4.732 4.340 0.000 0.000 0.279 299 Q C -1.986 173.998 176.000 -0.027 0.000 1.049 299 Q CA -0.872 54.904 55.803 -0.044 0.000 0.825 299 Q CB 2.127 30.842 28.738 -0.038 0.000 1.401 299 Q HN 0.507 nan 8.270 nan 0.000 0.404 300 D N 1.344 121.788 120.400 0.072 0.000 2.168 300 D HA 0.209 4.849 4.640 0.000 0.000 0.246 300 D C -0.014 176.356 176.300 0.116 0.000 1.050 300 D CA -0.028 54.075 54.000 0.171 0.000 0.857 300 D CB 1.657 42.509 40.800 0.086 0.000 1.169 300 D HN 0.556 nan 8.370 nan 0.000 0.453 301 S N 1.690 117.495 115.700 0.175 0.000 2.587 301 S HA 0.123 4.593 4.470 0.000 0.000 0.260 301 S C 0.470 175.158 174.600 0.148 0.000 1.353 301 S CA -0.493 57.794 58.200 0.145 0.000 0.995 301 S CB 0.749 64.041 63.200 0.153 0.000 0.912 301 S HN 0.159 nan 8.310 nan 0.000 0.568 302 K N 1.091 121.567 120.400 0.126 0.000 2.518 302 K HA 0.116 4.436 4.320 0.000 0.000 0.276 302 K C 0.123 176.839 176.600 0.194 0.000 0.974 302 K CA 0.632 56.988 56.287 0.116 0.000 0.986 302 K CB 0.189 32.753 32.500 0.106 0.000 0.901 302 K HN 0.520 nan 8.250 nan 0.000 0.497 303 K N 1.493 121.977 120.400 0.139 0.000 2.234 303 K HA 0.286 4.606 4.320 0.000 0.000 0.282 303 K C -0.686 176.043 176.600 0.215 0.000 1.039 303 K CA -0.661 55.752 56.287 0.210 0.000 0.928 303 K CB 0.929 33.478 32.500 0.082 0.000 1.039 303 K HN 0.426 nan 8.250 nan 0.000 0.470 304 V N -0.268 119.828 119.914 0.303 0.000 2.823 304 V HA 0.490 4.610 4.120 0.000 0.000 0.312 304 V C -0.769 175.500 176.094 0.292 0.000 1.072 304 V CA -0.972 61.480 62.300 0.255 0.000 0.937 304 V CB 1.918 33.884 31.823 0.238 0.000 1.013 304 V HN 0.699 nan 8.190 nan 0.000 0.430 305 E N 3.649 123.977 120.200 0.214 0.000 2.151 305 E HA 0.556 4.906 4.350 0.000 0.000 0.275 305 E C -1.217 175.496 176.600 0.189 0.000 0.936 305 E CA -0.800 55.730 56.400 0.216 0.000 0.777 305 E CB 2.120 31.909 29.700 0.149 0.000 1.108 305 E HN 0.567 nan 8.360 nan 0.000 0.401 306 I N 4.411 125.127 120.570 0.243 0.000 2.330 306 I HA 0.312 4.483 4.170 0.000 0.000 0.289 306 I C -0.237 175.977 176.117 0.162 0.000 1.001 306 I CA -0.685 60.715 61.300 0.167 0.000 1.193 306 I CB 0.606 38.700 38.000 0.156 0.000 1.345 306 I HN 0.448 nan 8.210 nan 0.000 0.461 307 I N 7.502 128.136 120.570 0.107 0.000 2.377 307 I HA 0.400 4.570 4.170 0.000 0.000 0.293 307 I C 0.068 176.232 176.117 0.077 0.000 0.987 307 I CA -0.104 61.250 61.300 0.090 0.000 1.185 307 I CB 1.506 39.547 38.000 0.069 0.000 1.341 307 I HN 0.299 nan 8.210 nan 0.000 0.455 308 I N 5.144 125.763 120.570 0.080 0.000 2.420 308 I HA 0.442 4.612 4.170 0.000 0.000 0.282 308 I C 0.076 176.227 176.117 0.057 0.000 1.019 308 I CA -0.092 61.252 61.300 0.073 0.000 1.130 308 I CB 0.976 39.036 38.000 0.099 0.000 1.262 308 I HN 0.753 nan 8.210 nan 0.000 0.454 309 D N 0.000 120.427 120.400 0.045 0.000 6.856 309 D HA 0.000 4.640 4.640 0.000 0.000 0.175 309 D CA 0.000 54.022 54.000 0.037 0.000 0.868 309 D CB 0.000 40.819 40.800 0.032 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683