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_B 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 58.194 58.200 -0.009 0.000 1.107 225 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 226 K N 4.006 124.400 120.400 -0.010 0.000 2.484 226 K HA 0.170 4.491 4.320 0.000 0.000 0.280 226 K C -0.159 176.430 176.600 -0.018 0.000 1.013 226 K CA -0.289 55.991 56.287 -0.011 0.000 1.029 226 K CB 0.244 32.740 32.500 -0.008 0.000 0.902 226 K HN 0.708 nan 8.250 nan 0.000 0.481 227 L N 3.953 125.160 121.223 -0.026 0.000 2.410 227 L HA 0.072 4.412 4.340 0.000 0.000 0.273 227 L C -0.768 176.082 176.870 -0.032 0.000 1.144 227 L CA 0.181 54.996 54.840 -0.042 0.000 0.863 227 L CB 0.531 42.555 42.059 -0.059 0.000 1.140 227 L HN 0.755 nan 8.230 nan 0.000 0.463 228 Q N 4.911 124.695 119.800 -0.027 0.000 2.268 228 Q HA 0.427 4.767 4.340 0.000 0.000 0.266 228 Q C -1.274 174.727 176.000 0.002 0.000 1.006 228 Q CA -0.360 55.436 55.803 -0.011 0.000 0.824 228 Q CB 1.630 30.367 28.738 -0.002 0.000 1.306 228 Q HN 0.663 nan 8.270 nan 0.000 0.424 229 I N 4.434 125.010 120.570 0.010 0.000 2.517 229 I HA 0.028 4.198 4.170 0.000 0.000 0.285 229 I C 1.108 177.251 176.117 0.043 0.000 1.106 229 I CA -0.166 61.157 61.300 0.038 0.000 1.402 229 I CB 0.441 38.467 38.000 0.044 0.000 1.399 229 I HN 0.944 nan 8.210 nan 0.000 0.535 230 C N 4.510 123.842 119.300 0.053 0.000 2.525 230 C HA 0.269 4.729 4.460 0.000 0.000 0.291 230 C C 0.773 175.794 174.990 0.053 0.000 1.351 230 C CA -0.379 58.666 59.018 0.045 0.000 1.771 230 C CB -0.529 27.234 27.740 0.038 0.000 2.177 230 C HN 0.458 nan 8.230 nan 0.000 0.510 231 V N 3.086 123.041 119.914 0.068 0.000 2.384 231 V HA 0.405 4.525 4.120 0.000 0.000 0.287 231 V C -0.541 175.613 176.094 0.099 0.000 1.020 231 V CA 0.072 62.416 62.300 0.073 0.000 0.850 231 V CB 1.206 33.070 31.823 0.068 0.000 0.987 231 V HN 0.375 nan 8.190 nan 0.000 0.436 232 E N 6.091 126.349 120.200 0.098 0.000 2.242 232 E HA 0.437 4.787 4.350 0.000 0.000 0.275 232 E C -2.363 174.328 176.600 0.152 0.000 1.002 232 E CA -1.778 54.696 56.400 0.123 0.000 0.841 232 E CB 1.818 31.578 29.700 0.101 0.000 1.109 232 E HN 0.422 nan 8.360 nan 0.000 0.394 233 P HA 0.113 nan 4.420 nan 0.000 0.272 233 P C -0.522 176.876 177.300 0.163 0.000 1.240 233 P CA -0.226 63.019 63.100 0.242 0.000 0.791 233 P CB 0.597 32.540 31.700 0.404 0.000 0.978 234 T N 0.360 114.986 114.554 0.120 0.000 2.841 234 T HA 0.293 4.643 4.350 0.000 0.000 0.283 234 T C 0.080 174.824 174.700 0.074 0.000 1.000 234 T CA -0.371 61.779 62.100 0.084 0.000 0.977 234 T CB 0.866 69.764 68.868 0.050 0.000 0.979 234 T HN 0.206 nan 8.240 nan 0.000 0.446 235 S N 3.058 118.805 115.700 0.079 0.000 2.568 235 S HA 0.249 4.719 4.470 0.000 0.000 0.282 235 S C -0.088 174.537 174.600 0.041 0.000 1.338 235 S CA -0.487 57.757 58.200 0.073 0.000 1.045 235 S CB 0.269 63.517 63.200 0.080 0.000 0.873 235 S HN 0.497 nan 8.310 nan 0.000 0.516 236 Q N 1.389 121.209 119.800 0.034 0.000 2.379 236 Q HA 0.396 4.736 4.340 0.000 0.000 0.278 236 Q C -0.976 175.040 176.000 0.026 0.000 1.068 236 Q CA -0.648 55.163 55.803 0.013 0.000 0.816 236 Q CB 2.438 31.164 28.738 -0.021 0.000 1.387 236 Q HN 0.597 nan 8.270 nan 0.000 0.413 237 K N 2.799 123.211 120.400 0.019 0.000 2.367 237 K HA 0.578 4.898 4.320 0.000 0.000 0.263 237 K C -1.097 175.511 176.600 0.014 0.000 1.000 237 K CA -0.171 56.131 56.287 0.025 0.000 0.891 237 K CB 0.523 33.038 32.500 0.025 0.000 1.117 237 K HN 0.507 nan 8.250 nan 0.000 0.443 238 L N 4.940 126.174 121.223 0.019 0.000 2.319 238 L HA 0.599 4.939 4.340 0.000 0.000 0.267 238 L C -0.024 176.859 176.870 0.022 0.000 1.011 238 L CA -1.295 53.551 54.840 0.009 0.000 0.818 238 L CB 2.000 44.058 42.059 -0.001 0.000 1.316 238 L HN 0.636 nan 8.230 nan 0.000 0.432 239 M N -0.000 119.611 119.600 0.018 0.000 2.654 239 M HA 0.640 5.120 4.480 0.000 0.000 0.310 239 M C -2.661 173.662 176.300 0.039 0.000 1.211 239 M CA -2.091 53.226 55.300 0.029 0.000 0.947 239 M CB 0.976 33.590 32.600 0.023 0.000 1.647 239 M HN 0.094 nan 8.290 nan 0.000 0.481 240 P HA 0.098 nan 4.420 nan 0.000 0.264 240 P C 0.767 178.110 177.300 0.071 0.000 1.183 240 P CA 1.526 64.667 63.100 0.067 0.000 0.763 240 P CB 0.506 32.241 31.700 0.059 0.000 0.807 241 G N 1.292 110.154 108.800 0.104 0.000 2.241 241 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 241 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 241 G C 0.623 175.588 174.900 0.109 0.000 0.998 241 G CA 0.121 45.319 45.100 0.162 0.000 0.621 241 G HN 0.575 nan 8.290 nan 0.000 0.519 242 S N 0.313 116.028 115.700 0.025 0.000 2.626 242 S HA 0.570 5.041 4.470 0.000 0.000 0.257 242 S C 0.550 175.077 174.600 -0.121 0.000 1.288 242 S CA 0.672 58.845 58.200 -0.045 0.000 0.980 242 S CB 0.962 64.140 63.200 -0.036 0.000 0.975 242 S HN 0.461 nan 8.310 nan 0.000 0.577 243 T N 1.939 116.394 114.554 -0.165 0.000 2.829 243 T HA 0.441 4.791 4.350 0.000 0.000 0.282 243 T C -0.725 173.845 174.700 -0.217 0.000 0.990 243 T CA -0.467 61.493 62.100 -0.233 0.000 1.028 243 T CB 0.913 69.632 68.868 -0.248 0.000 0.951 243 T HN 0.308 nan 8.240 nan 0.000 0.460 244 L N 5.771 126.824 121.223 -0.283 0.000 2.264 244 L HA 0.683 5.023 4.340 0.000 0.000 0.289 244 L C -0.613 176.043 176.870 -0.356 0.000 1.044 244 L CA -0.569 54.091 54.840 -0.299 0.000 0.807 244 L CB 0.560 42.411 42.059 -0.346 0.000 1.192 244 L HN 0.493 nan 8.230 nan 0.000 0.425 245 V N 3.905 123.648 119.914 -0.285 0.000 2.588 245 V HA 0.677 4.797 4.120 0.000 0.000 0.304 245 V C -0.665 175.278 176.094 -0.252 0.000 1.042 245 V CA -0.784 61.341 62.300 -0.292 0.000 0.877 245 V CB 1.612 33.306 31.823 -0.215 0.000 0.996 245 V HN 0.675 nan 8.190 nan 0.000 0.425 246 L N 3.843 124.878 121.223 -0.314 0.000 2.381 246 L HA 0.737 5.078 4.340 0.000 0.000 0.268 246 L C -0.483 176.307 176.870 -0.134 0.000 0.997 246 L CA -0.363 54.322 54.840 -0.259 0.000 0.818 246 L CB 2.201 43.940 42.059 -0.534 0.000 1.310 246 L HN 0.879 nan 8.230 nan 0.000 0.416 247 Q N 1.940 121.827 119.800 0.144 0.000 2.359 247 Q HA 0.561 4.901 4.340 0.000 0.000 0.274 247 Q C -1.890 174.345 176.000 0.392 0.000 1.074 247 Q CA -0.506 55.447 55.803 0.250 0.000 0.810 247 Q CB 2.910 31.704 28.738 0.094 0.000 1.342 247 Q HN 0.711 nan 8.270 nan 0.000 0.427 248 C N 3.585 123.104 119.300 0.365 0.000 2.551 248 C HA 0.799 5.259 4.460 0.000 0.000 0.332 248 C C -1.462 173.596 174.990 0.113 0.000 1.139 248 C CA -0.179 58.966 59.018 0.211 0.000 1.328 248 C CB 0.859 28.657 27.740 0.096 0.000 1.903 248 C HN 0.673 nan 8.230 nan 0.000 0.459 249 V N 5.284 125.279 119.914 0.135 0.000 2.588 249 V HA 0.901 5.021 4.120 0.000 0.000 0.304 249 V C 0.330 176.535 176.094 0.186 0.000 1.042 249 V CA -0.121 62.257 62.300 0.130 0.000 0.877 249 V CB 1.481 33.339 31.823 0.058 0.000 0.996 249 V HN 1.183 nan 8.190 nan 0.000 0.425 250 A N 3.784 126.760 122.820 0.259 0.000 2.423 250 A HA 1.000 5.320 4.320 0.000 0.000 0.304 250 A C -0.534 177.096 177.584 0.078 0.000 1.104 250 A CA -0.579 51.532 52.037 0.122 0.000 0.757 250 A CB 2.139 21.154 19.000 0.025 0.000 1.313 250 A HN 1.466 nan 8.150 nan 0.000 0.423 251 V N -1.594 118.334 119.914 0.024 0.000 2.994 251 V HA 1.049 5.170 4.120 0.000 0.000 0.318 251 V C 0.225 176.304 176.094 -0.025 0.000 1.085 251 V CA -0.007 62.295 62.300 0.004 0.000 0.998 251 V CB 1.109 32.936 31.823 0.006 0.000 1.063 251 V HN 2.487 nan 8.190 nan 0.000 0.447 252 G N 0.339 109.121 108.800 -0.030 0.000 2.345 252 G HA2 0.477 4.437 3.960 0.000 0.000 0.310 252 G HA3 0.477 4.437 3.960 0.000 0.000 0.310 252 G C -1.086 173.789 174.900 -0.042 0.000 1.476 252 G CA -0.095 44.982 45.100 -0.039 0.000 0.978 252 G HN 1.624 nan 8.290 nan 0.000 0.656 253 S N 0.582 116.262 115.700 -0.033 0.000 2.619 253 S HA 0.797 5.267 4.470 0.000 0.000 0.280 253 S C -2.694 171.893 174.600 -0.021 0.000 1.150 253 S CA -0.824 57.358 58.200 -0.030 0.000 0.978 253 S CB 1.814 65.002 63.200 -0.019 0.000 1.041 253 S HN 0.517 nan 8.310 nan 0.000 0.485 254 P HA 0.228 nan 4.420 nan 0.000 0.270 254 P C -0.450 176.808 177.300 -0.069 0.000 1.223 254 P CA -0.295 62.788 63.100 -0.027 0.000 0.785 254 P CB 0.243 31.944 31.700 0.002 0.000 0.923 255 I N 2.946 123.457 120.570 -0.098 0.000 2.741 255 I HA -0.011 4.159 4.170 0.000 0.000 0.288 255 I C -1.793 174.145 176.117 -0.298 0.000 1.192 255 I CA -1.248 59.955 61.300 -0.162 0.000 1.426 255 I CB -0.278 37.624 38.000 -0.162 0.000 1.367 255 I HN 0.218 nan 8.210 nan 0.000 0.563 256 P HA 0.082 nan 4.420 nan 0.000 0.269 256 P C -0.712 176.145 177.300 -0.738 0.000 1.209 256 P CA 0.228 63.040 63.100 -0.481 0.000 0.776 256 P CB 0.429 31.845 31.700 -0.473 0.000 0.876 257 H N 1.087 119.684 119.070 -0.788 0.000 2.595 257 H HA 0.424 4.980 4.556 0.000 0.000 0.346 257 H C -0.573 174.214 175.328 -0.902 0.000 1.181 257 H CA 0.017 55.620 56.048 -0.742 0.000 1.242 257 H CB 1.075 30.247 29.762 -0.984 0.000 1.652 257 H HN 0.416 nan 8.280 nan 0.000 0.548 258 Y N 0.002 120.303 120.300 0.003 0.000 2.512 258 Y HA 0.276 4.826 4.550 0.000 0.000 0.348 258 Y C -0.302 175.677 175.900 0.133 0.000 0.990 258 Y CA -0.797 57.320 58.100 0.028 0.000 1.033 258 Y CB 2.340 40.774 38.460 -0.042 0.000 1.259 258 Y HN 0.443 nan 8.280 nan 0.000 0.461 259 Q N 1.477 121.384 119.800 0.179 0.000 2.280 259 Q HA 0.357 4.698 4.340 0.000 0.000 0.259 259 Q C -2.245 173.615 176.000 -0.234 0.000 0.964 259 Q CA -0.771 55.051 55.803 0.031 0.000 0.844 259 Q CB 1.038 29.825 28.738 0.081 0.000 1.334 259 Q HN 0.639 nan 8.270 nan 0.000 0.423 260 W N 3.990 125.129 121.300 -0.269 0.000 2.313 260 W HA 0.661 5.321 4.660 0.000 0.000 0.328 260 W C -0.468 175.553 176.519 -0.831 0.000 1.197 260 W CA -0.054 57.072 57.345 -0.366 0.000 1.235 260 W CB 0.857 30.123 29.460 -0.324 0.000 1.158 260 W HN 0.520 nan 8.180 nan 0.000 0.578 261 F N 1.771 121.476 119.950 -0.409 0.000 2.576 261 F HA 0.419 4.946 4.527 -0.000 0.000 0.313 261 F C -0.047 175.500 175.800 -0.422 0.000 1.078 261 F CA -1.360 56.281 58.000 -0.598 0.000 0.921 261 F CB 1.979 40.202 39.000 -1.294 0.000 1.232 261 F HN 0.051 nan 8.300 nan 0.000 0.459 262 K N 2.119 122.399 120.400 -0.199 0.000 2.443 262 K HA 0.345 4.666 4.320 0.000 0.000 0.252 262 K C -0.651 175.868 176.600 -0.135 0.000 0.933 262 K CA -0.575 55.471 56.287 -0.401 0.000 0.792 262 K CB 1.041 33.172 32.500 -0.614 0.000 1.185 262 K HN 0.712 nan 8.250 nan 0.000 0.425 263 N N 4.108 122.768 118.700 -0.066 0.000 2.714 263 N HA -0.192 4.548 4.740 0.000 0.000 0.252 263 N C -0.837 174.730 175.510 0.095 0.000 1.014 263 N CA 1.589 54.653 53.050 0.024 0.000 0.735 263 N CB -0.679 37.790 38.487 -0.029 0.000 0.924 263 N HN 0.909 nan 8.380 nan 0.000 0.540 264 E N -3.498 116.832 120.200 0.217 0.000 3.916 264 E HA -0.231 4.119 4.350 0.000 0.000 0.331 264 E C -0.196 176.558 176.600 0.256 0.000 0.729 264 E CA 0.952 57.506 56.400 0.256 0.000 1.222 264 E CB -1.370 28.416 29.700 0.143 0.000 1.633 264 E HN 0.631 nan 8.360 nan 0.000 0.437 265 L N 1.378 122.730 121.223 0.217 0.000 2.346 265 L HA 0.487 4.827 4.340 0.000 0.000 0.274 265 L C -2.201 174.719 176.870 0.084 0.000 1.007 265 L CA -2.170 52.768 54.840 0.162 0.000 0.818 265 L CB 1.684 43.770 42.059 0.045 0.000 1.284 265 L HN -0.267 nan 8.230 nan 0.000 0.424 266 P HA 0.125 nan 4.420 nan 0.000 0.276 266 P C -0.851 176.231 177.300 -0.363 0.000 1.230 266 P CA -0.156 62.569 63.100 -0.624 0.000 0.776 266 P CB 0.762 32.173 31.700 -0.482 0.000 0.888 267 L N 2.569 123.547 121.223 -0.409 0.000 2.325 267 L HA 0.152 4.492 4.340 0.000 0.000 0.284 267 L C 1.472 178.247 176.870 -0.157 0.000 1.089 267 L CA -0.168 54.535 54.840 -0.229 0.000 0.836 267 L CB 0.129 42.018 42.059 -0.283 0.000 1.184 267 L HN 0.378 nan 8.230 nan 0.000 0.444 268 T N 2.210 116.712 114.554 -0.087 0.000 2.908 268 T HA 0.114 4.464 4.350 0.000 0.000 0.301 268 T C 1.134 175.830 174.700 -0.007 0.000 1.019 268 T CA 1.290 63.360 62.100 -0.049 0.000 1.152 268 T CB -0.141 68.713 68.868 -0.022 0.000 0.966 268 T HN 1.007 nan 8.240 nan 0.000 0.540 269 H N 1.074 120.146 119.070 0.004 0.000 2.992 269 H HA -0.114 4.442 4.556 0.000 0.000 0.266 269 H C 0.067 175.440 175.328 0.074 0.000 1.200 269 H CA 1.146 57.219 56.048 0.041 0.000 1.135 269 H CB -2.463 27.324 29.762 0.042 0.000 1.282 269 H HN 0.709 nan 8.280 nan 0.000 0.351 270 E N 1.154 121.398 120.200 0.073 0.000 2.167 270 E HA 0.313 4.663 4.350 0.000 0.000 0.247 270 E C 0.971 177.728 176.600 0.261 0.000 0.961 270 E CA 0.405 56.905 56.400 0.166 0.000 0.797 270 E CB 0.480 30.245 29.700 0.108 0.000 1.182 270 E HN 0.911 nan 8.360 nan 0.000 0.437 271 T N -1.380 113.317 114.554 0.238 0.000 3.252 271 T HA 0.258 4.608 4.350 0.000 0.000 0.286 271 T C 0.521 175.384 174.700 0.273 0.000 1.013 271 T CA -0.599 61.654 62.100 0.256 0.000 0.914 271 T CB 0.528 69.515 68.868 0.199 0.000 1.131 271 T HN -0.135 nan 8.240 nan 0.000 0.529 272 K N 1.284 121.843 120.400 0.265 0.000 2.185 272 K HA 0.530 4.850 4.320 0.000 0.000 0.240 272 K C 0.863 177.500 176.600 0.060 0.000 0.983 272 K CA -0.838 55.520 56.287 0.119 0.000 0.873 272 K CB 1.628 34.177 32.500 0.083 0.000 1.118 272 K HN -0.006 nan 8.250 nan 0.000 0.441 273 K N 0.326 120.562 120.400 -0.273 0.000 2.147 273 K HA -0.015 4.306 4.320 0.000 0.000 0.205 273 K C 0.478 177.156 176.600 0.131 0.000 1.049 273 K CA 1.011 57.096 56.287 -0.336 0.000 0.936 273 K CB -0.041 32.221 32.500 -0.397 0.000 0.722 273 K HN 0.262 nan 8.250 nan 0.000 0.446 274 L N 0.736 122.005 121.223 0.077 0.000 2.317 274 L HA 0.289 4.629 4.340 0.000 0.000 0.281 274 L C -0.846 175.976 176.870 -0.081 0.000 1.024 274 L CA -1.146 53.696 54.840 0.003 0.000 0.810 274 L CB 0.950 42.966 42.059 -0.072 0.000 1.240 274 L HN -0.019 nan 8.230 nan 0.000 0.427 275 Y N 5.049 125.028 120.300 -0.536 0.000 2.350 275 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 275 Y C -0.787 174.823 175.900 -0.482 0.000 0.961 275 Y CA -1.049 56.641 58.100 -0.683 0.000 1.100 275 Y CB 1.552 39.199 38.460 -1.355 0.000 1.179 275 Y HN 0.463 nan 8.280 nan 0.000 0.454 276 M N 7.547 126.585 119.600 -0.937 0.000 2.393 276 M HA 0.614 5.094 4.480 0.000 0.000 0.299 276 M C -2.328 173.495 176.300 -0.795 0.000 1.103 276 M CA -0.775 54.091 55.300 -0.724 0.000 0.910 276 M CB 1.772 34.128 32.600 -0.406 0.000 1.659 276 M HN 0.490 nan 8.290 nan 0.000 0.445 277 V N 7.815 127.325 119.914 -0.673 0.000 2.482 277 V HA 0.394 4.514 4.120 0.000 0.000 0.295 277 V C -1.858 173.986 176.094 -0.417 0.000 1.026 277 V CA -0.963 61.015 62.300 -0.537 0.000 0.856 277 V CB 1.852 33.281 31.823 -0.657 0.000 1.001 277 V HN 0.690 nan 8.190 nan 0.000 0.424 278 P HA -0.075 nan 4.420 nan 0.000 0.216 278 P C -0.247 176.732 177.300 -0.535 0.000 1.153 278 P CA 1.265 64.108 63.100 -0.429 0.000 0.848 278 P CB 0.246 31.707 31.700 -0.398 0.000 0.787 279 Y N -0.097 120.109 120.300 -0.156 0.000 2.333 279 Y HA 0.289 4.839 4.550 0.000 0.000 0.324 279 Y C 0.461 176.295 175.900 -0.110 0.000 1.033 279 Y CA -1.330 56.710 58.100 -0.100 0.000 1.224 279 Y CB 1.460 39.891 38.460 -0.048 0.000 1.120 279 Y HN -0.231 nan 8.280 nan 0.000 0.457 280 V N -0.758 119.157 119.914 0.001 0.000 2.904 280 V HA 0.671 4.791 4.120 0.000 0.000 0.305 280 V C -0.481 175.752 176.094 0.232 0.000 1.067 280 V CA -0.079 62.235 62.300 0.025 0.000 1.044 280 V CB 1.975 33.786 31.823 -0.020 0.000 1.050 280 V HN 0.662 nan 8.190 nan 0.000 0.475 281 D N 0.210 120.887 120.400 0.462 0.000 2.798 281 D HA 0.424 5.064 4.640 0.000 0.000 0.308 281 D C 0.934 177.336 176.300 0.170 0.000 1.187 281 D CA -0.622 53.513 54.000 0.225 0.000 1.033 281 D CB 1.918 42.803 40.800 0.142 0.000 1.445 281 D HN 0.497 nan 8.370 nan 0.000 0.550 282 L N 0.580 121.846 121.223 0.072 0.000 2.191 282 L HA -0.109 4.231 4.340 0.000 0.000 0.212 282 L C 2.081 178.954 176.870 0.004 0.000 1.103 282 L CA 1.194 56.064 54.840 0.049 0.000 0.769 282 L CB -0.452 41.625 42.059 0.029 0.000 0.908 282 L HN 0.542 nan 8.230 nan 0.000 0.438 283 E N -0.197 119.944 120.200 -0.099 0.000 2.333 283 E HA -0.247 4.103 4.350 0.000 0.000 0.198 283 E C 1.391 177.857 176.600 -0.222 0.000 1.007 283 E CA 1.396 57.680 56.400 -0.194 0.000 0.845 283 E CB -0.354 29.170 29.700 -0.293 0.000 0.766 283 E HN 0.613 nan 8.360 nan 0.000 0.507 284 H N 0.218 119.358 119.070 0.118 0.000 2.548 284 H HA 0.115 4.671 4.556 0.000 0.000 0.265 284 H C 0.510 175.991 175.328 0.254 0.000 0.969 284 H CA 0.099 56.265 56.048 0.197 0.000 1.155 284 H CB 0.128 29.985 29.762 0.158 0.000 1.394 284 H HN 0.186 nan 8.280 nan 0.000 0.570 285 Q N 0.887 120.827 119.800 0.234 0.000 2.364 285 Q HA 0.337 4.677 4.340 0.000 0.000 0.267 285 Q C 0.213 176.334 176.000 0.202 0.000 0.999 285 Q CA 0.495 56.427 55.803 0.215 0.000 0.886 285 Q CB 0.531 29.345 28.738 0.127 0.000 1.243 285 Q HN 0.518 nan 8.270 nan 0.000 0.415 286 G N 1.322 110.267 108.800 0.243 0.000 2.343 286 G HA2 0.089 4.049 3.960 0.000 0.000 0.289 286 G HA3 0.089 4.049 3.960 0.000 0.000 0.289 286 G C -1.446 173.568 174.900 0.189 0.000 1.295 286 G CA -0.715 44.452 45.100 0.111 0.000 0.869 286 G HN 0.509 nan 8.290 nan 0.000 0.522 287 T N 0.885 115.480 114.554 0.068 0.000 2.771 287 T HA 0.663 5.013 4.350 0.000 0.000 0.281 287 T C -1.124 173.680 174.700 0.174 0.000 0.982 287 T CA 0.133 62.354 62.100 0.202 0.000 0.978 287 T CB 0.773 69.750 68.868 0.181 0.000 0.930 287 T HN 0.382 nan 8.240 nan 0.000 0.447 288 Y N 2.327 122.825 120.300 0.330 0.000 2.524 288 Y HA 0.737 5.287 4.550 0.000 0.000 0.344 288 Y C -0.168 176.073 175.900 0.569 0.000 1.012 288 Y CA -0.973 57.347 58.100 0.366 0.000 1.068 288 Y CB 1.858 40.496 38.460 0.297 0.000 1.249 288 Y HN 0.677 nan 8.280 nan 0.000 0.468 289 W N 0.035 121.639 121.300 0.508 0.000 3.005 289 W HA 0.586 5.246 4.660 -0.000 0.000 0.343 289 W C -2.166 174.490 176.519 0.227 0.000 1.243 289 W CA -1.724 55.822 57.345 0.334 0.000 1.186 289 W CB 0.945 30.510 29.460 0.176 0.000 1.453 289 W HN 0.737 nan 8.180 nan 0.000 0.575 290 C N 1.882 121.219 119.300 0.061 0.000 2.408 290 C HA 0.585 5.046 4.460 0.000 0.000 0.321 290 C C -0.492 174.587 174.990 0.148 0.000 1.245 290 C CA -0.227 58.542 59.018 -0.415 0.000 1.523 290 C CB 0.136 27.156 27.740 -1.200 0.000 2.178 290 C HN 0.685 nan 8.230 nan 0.000 0.488 291 H N 3.380 122.532 119.070 0.137 0.000 2.604 291 H HA 0.639 5.195 4.556 0.000 0.000 0.306 291 H C -0.689 174.754 175.328 0.192 0.000 1.075 291 H CA 0.126 56.337 56.048 0.272 0.000 1.357 291 H CB 0.934 30.902 29.762 0.344 0.000 1.426 291 H HN 0.520 nan 8.280 nan 0.000 0.470 292 V N 7.824 127.543 119.914 -0.324 0.000 2.495 292 V HA 0.361 4.481 4.120 0.000 0.000 0.298 292 V C -1.065 174.836 176.094 -0.322 0.000 1.031 292 V CA -0.643 61.448 62.300 -0.349 0.000 0.871 292 V CB 0.491 32.124 31.823 -0.316 0.000 0.988 292 V HN 0.856 nan 8.190 nan 0.000 0.432 293 Y N 2.974 123.046 120.300 -0.381 0.000 2.624 293 Y HA 0.826 5.376 4.550 0.000 0.000 0.334 293 Y C -0.790 175.076 175.900 -0.057 0.000 1.155 293 Y CA -1.174 56.797 58.100 -0.214 0.000 1.046 293 Y CB 1.475 39.856 38.460 -0.131 0.000 1.316 293 Y HN 0.647 nan 8.280 nan 0.000 0.457 294 N N -0.682 118.039 118.700 0.036 0.000 3.439 294 N HA 0.244 4.984 4.740 0.000 0.000 0.343 294 N C -0.429 175.165 175.510 0.140 0.000 1.597 294 N CA -0.275 52.807 53.050 0.053 0.000 0.733 294 N CB 0.003 38.486 38.487 -0.007 0.000 1.973 294 N HN 0.714 nan 8.380 nan 0.000 0.646 295 D N -1.946 118.510 120.400 0.094 0.000 2.336 295 D HA 0.056 4.696 4.640 0.000 0.000 0.229 295 D C 0.962 177.298 176.300 0.061 0.000 1.061 295 D CA 0.481 54.531 54.000 0.084 0.000 0.875 295 D CB 0.330 41.166 40.800 0.061 0.000 0.904 295 D HN 0.590 nan 8.370 nan 0.000 0.525 296 R N -0.593 119.938 120.500 0.053 0.000 2.350 296 R HA 0.133 4.473 4.340 0.000 0.000 0.199 296 R C -0.629 175.694 176.300 0.039 0.000 0.876 296 R CA 0.114 56.236 56.100 0.037 0.000 1.062 296 R CB 0.721 31.034 30.300 0.021 0.000 1.263 296 R HN -0.022 nan 8.270 nan 0.000 0.641 297 D N -0.224 120.201 120.400 0.042 0.000 2.581 297 D HA 0.297 4.937 4.640 0.000 0.000 0.232 297 D C -1.271 175.054 176.300 0.043 0.000 1.143 297 D CA -0.279 53.739 54.000 0.030 0.000 0.881 297 D CB 2.313 43.114 40.800 0.003 0.000 1.500 297 D HN 0.181 nan 8.370 nan 0.000 0.458 298 S N -0.080 115.637 115.700 0.028 0.000 2.570 298 S HA 0.720 5.190 4.470 0.000 0.000 0.270 298 S C -1.262 173.317 174.600 -0.035 0.000 1.149 298 S CA -0.817 57.373 58.200 -0.017 0.000 0.837 298 S CB 2.603 65.840 63.200 0.061 0.000 1.124 298 S HN 0.352 nan 8.310 nan 0.000 0.465 299 Q N 0.377 120.110 119.800 -0.113 0.000 2.379 299 Q HA 0.443 4.783 4.340 0.000 0.000 0.278 299 Q C -1.930 174.055 176.000 -0.024 0.000 1.068 299 Q CA -0.840 54.937 55.803 -0.043 0.000 0.816 299 Q CB 2.195 30.910 28.738 -0.038 0.000 1.387 299 Q HN 0.690 nan 8.270 nan 0.000 0.413 300 D N 1.454 121.895 120.400 0.067 0.000 2.177 300 D HA 0.176 4.816 4.640 0.000 0.000 0.247 300 D C 0.063 176.431 176.300 0.112 0.000 1.063 300 D CA 0.008 54.105 54.000 0.162 0.000 0.867 300 D CB 1.579 42.413 40.800 0.056 0.000 1.168 300 D HN 0.555 nan 8.370 nan 0.000 0.445 301 S N 2.102 117.907 115.700 0.174 0.000 2.580 301 S HA 0.059 4.529 4.470 0.000 0.000 0.266 301 S C 0.477 175.167 174.600 0.150 0.000 1.354 301 S CA -0.601 57.688 58.200 0.148 0.000 1.008 301 S CB 0.659 63.953 63.200 0.157 0.000 0.898 301 S HN 0.136 nan 8.310 nan 0.000 0.555 302 K N 1.446 121.923 120.400 0.128 0.000 2.518 302 K HA 0.097 4.418 4.320 0.000 0.000 0.276 302 K C 0.205 176.923 176.600 0.197 0.000 0.974 302 K CA 0.351 56.709 56.287 0.119 0.000 0.986 302 K CB 0.086 32.651 32.500 0.108 0.000 0.901 302 K HN 0.617 nan 8.250 nan 0.000 0.497 303 K N 1.066 121.553 120.400 0.145 0.000 2.270 303 K HA 0.188 4.508 4.320 0.000 0.000 0.276 303 K C -0.008 176.729 176.600 0.228 0.000 1.023 303 K CA -0.413 56.008 56.287 0.223 0.000 0.955 303 K CB 0.773 33.338 32.500 0.109 0.000 0.975 303 K HN 0.457 nan 8.250 nan 0.000 0.471 304 V N -0.673 119.426 119.914 0.308 0.000 3.040 304 V HA 0.505 4.625 4.120 0.000 0.000 0.312 304 V C -0.857 175.406 176.094 0.282 0.000 1.115 304 V CA -0.999 61.452 62.300 0.252 0.000 0.998 304 V CB 1.969 33.934 31.823 0.236 0.000 1.042 304 V HN 0.714 nan 8.190 nan 0.000 0.433 305 E N 2.730 123.056 120.200 0.210 0.000 2.171 305 E HA 0.577 4.927 4.350 0.000 0.000 0.271 305 E C -1.345 175.367 176.600 0.187 0.000 0.916 305 E CA -0.832 55.696 56.400 0.214 0.000 0.774 305 E CB 2.218 32.007 29.700 0.149 0.000 1.128 305 E HN 0.555 nan 8.360 nan 0.000 0.403 306 I N 4.347 125.060 120.570 0.240 0.000 2.330 306 I HA 0.317 4.487 4.170 0.000 0.000 0.289 306 I C -0.275 175.938 176.117 0.160 0.000 1.001 306 I CA -0.685 60.715 61.300 0.166 0.000 1.193 306 I CB 0.629 38.724 38.000 0.158 0.000 1.345 306 I HN 0.447 nan 8.210 nan 0.000 0.461 307 I N 7.000 127.633 120.570 0.106 0.000 2.359 307 I HA 0.364 4.535 4.170 0.000 0.000 0.294 307 I C -0.038 176.125 176.117 0.077 0.000 0.987 307 I CA -0.219 61.135 61.300 0.089 0.000 1.225 307 I CB 1.368 39.409 38.000 0.068 0.000 1.366 307 I HN 0.200 nan 8.210 nan 0.000 0.466 308 I N 5.539 126.157 120.570 0.081 0.000 2.354 308 I HA 0.319 4.489 4.170 0.000 0.000 0.286 308 I C -0.458 175.693 176.117 0.056 0.000 1.007 308 I CA -0.562 60.781 61.300 0.072 0.000 1.167 308 I CB 0.630 38.686 38.000 0.093 0.000 1.320 308 I HN 0.629 nan 8.210 nan 0.000 0.458 309 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 0.036 0.000 0.868 309 D CB 0.000 40.819 40.800 0.031 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683