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_D 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 58.199 58.200 -0.002 0.000 1.107 225 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 226 K N 2.374 122.771 120.400 -0.004 0.000 2.451 226 K HA 0.204 4.523 4.320 -0.000 0.000 0.280 226 K C 0.066 176.660 176.600 -0.011 0.000 1.020 226 K CA -0.151 56.133 56.287 -0.006 0.000 1.008 226 K CB 0.381 32.879 32.500 -0.003 0.000 0.917 226 K HN 0.562 nan 8.250 nan 0.000 0.478 227 L N 2.919 124.131 121.223 -0.018 0.000 2.410 227 L HA 0.017 4.357 4.340 -0.000 0.000 0.273 227 L C -0.563 176.294 176.870 -0.023 0.000 1.152 227 L CA 0.223 55.044 54.840 -0.032 0.000 0.855 227 L CB 0.463 42.494 42.059 -0.047 0.000 1.129 227 L HN 0.605 nan 8.230 nan 0.000 0.463 228 Q N 4.751 124.540 119.800 -0.018 0.000 2.281 228 Q HA 0.426 4.765 4.340 -0.000 0.000 0.263 228 Q C -1.375 174.630 176.000 0.009 0.000 0.989 228 Q CA -0.344 55.456 55.803 -0.004 0.000 0.852 228 Q CB 1.551 30.291 28.738 0.004 0.000 1.337 228 Q HN 0.662 nan 8.270 nan 0.000 0.418 229 I N 4.259 124.839 120.570 0.016 0.000 2.533 229 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 229 I C 1.042 177.187 176.117 0.048 0.000 1.109 229 I CA -0.177 61.150 61.300 0.045 0.000 1.412 229 I CB 0.518 38.548 38.000 0.050 0.000 1.396 229 I HN 0.961 nan 8.210 nan 0.000 0.543 230 C N 4.251 123.587 119.300 0.059 0.000 2.563 230 C HA 0.310 4.770 4.460 -0.000 0.000 0.346 230 C C 0.681 175.706 174.990 0.058 0.000 1.334 230 C CA -0.393 58.655 59.018 0.050 0.000 1.938 230 C CB -0.464 27.301 27.740 0.042 0.000 2.445 230 C HN 0.449 nan 8.230 nan 0.000 0.541 231 V N 3.079 123.037 119.914 0.074 0.000 2.384 231 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 231 V C -0.558 175.599 176.094 0.105 0.000 1.020 231 V CA 0.079 62.426 62.300 0.078 0.000 0.850 231 V CB 1.309 33.176 31.823 0.073 0.000 0.987 231 V HN 0.369 nan 8.190 nan 0.000 0.436 232 E N 5.797 126.060 120.200 0.104 0.000 2.222 232 E HA 0.477 4.827 4.350 -0.000 0.000 0.272 232 E C -2.423 174.272 176.600 0.160 0.000 0.982 232 E CA -1.796 54.682 56.400 0.131 0.000 0.842 232 E CB 2.011 31.775 29.700 0.107 0.000 1.144 232 E HN 0.422 nan 8.360 nan 0.000 0.397 233 P HA 0.087 nan 4.420 nan 0.000 0.274 233 P C -0.465 176.933 177.300 0.164 0.000 1.246 233 P CA -0.243 63.004 63.100 0.245 0.000 0.795 233 P CB 0.497 32.444 31.700 0.412 0.000 1.006 234 T N -2.690 111.935 114.554 0.118 0.000 2.863 234 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 234 T C 0.115 174.859 174.700 0.073 0.000 1.009 234 T CA -0.713 61.437 62.100 0.083 0.000 0.989 234 T CB 0.565 69.462 68.868 0.050 0.000 1.004 234 T HN 0.203 nan 8.240 nan 0.000 0.455 235 S N 2.678 118.425 115.700 0.079 0.000 2.572 235 S HA 0.297 4.767 4.470 -0.000 0.000 0.279 235 S C -0.098 174.527 174.600 0.042 0.000 1.341 235 S CA -0.651 57.594 58.200 0.074 0.000 1.043 235 S CB 0.217 63.465 63.200 0.081 0.000 0.887 235 S HN 0.687 nan 8.310 nan 0.000 0.516 236 Q N 1.303 121.124 119.800 0.034 0.000 2.379 236 Q HA 0.414 4.754 4.340 -0.000 0.000 0.278 236 Q C -1.046 174.968 176.000 0.023 0.000 1.068 236 Q CA -0.714 55.096 55.803 0.011 0.000 0.816 236 Q CB 2.775 31.500 28.738 -0.022 0.000 1.387 236 Q HN 0.547 nan 8.270 nan 0.000 0.413 237 K N 2.679 123.087 120.400 0.014 0.000 2.394 237 K HA 0.591 4.911 4.320 -0.000 0.000 0.260 237 K C -1.279 175.322 176.600 0.000 0.000 0.967 237 K CA -0.222 56.075 56.287 0.017 0.000 0.855 237 K CB 0.745 33.256 32.500 0.018 0.000 1.101 237 K HN 0.514 nan 8.250 nan 0.000 0.433 238 L N 4.024 125.247 121.223 0.001 0.000 2.323 238 L HA 0.562 4.902 4.340 -0.000 0.000 0.265 238 L C -0.118 176.742 176.870 -0.016 0.000 1.012 238 L CA -1.201 53.627 54.840 -0.020 0.000 0.820 238 L CB 2.118 44.157 42.059 -0.033 0.000 1.334 238 L HN 0.539 nan 8.230 nan 0.000 0.427 239 M N 1.540 121.117 119.600 -0.038 0.000 2.409 239 M HA 0.390 4.870 4.480 -0.000 0.000 0.329 239 M C -2.386 173.878 176.300 -0.060 0.000 1.180 239 M CA -1.693 53.584 55.300 -0.038 0.000 1.053 239 M CB 1.516 34.089 32.600 -0.046 0.000 1.586 239 M HN 0.132 nan 8.290 nan 0.000 0.461 240 P HA 0.012 nan 4.420 nan 0.000 0.264 240 P C 0.628 177.794 177.300 -0.223 0.000 1.183 240 P CA 1.081 64.150 63.100 -0.051 0.000 0.763 240 P CB 0.392 32.109 31.700 0.027 0.000 0.807 241 G N 1.574 110.076 108.800 -0.497 0.000 2.217 241 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.246 241 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.246 241 G C 0.417 174.963 174.900 -0.590 0.000 0.990 241 G CA 0.294 44.755 45.100 -1.064 0.000 0.627 241 G HN 0.787 nan 8.290 nan 0.000 0.522 242 S N -0.168 115.338 115.700 -0.324 0.000 2.645 242 S HA 0.681 5.151 4.470 -0.000 0.000 0.266 242 S C 0.182 174.660 174.600 -0.203 0.000 1.258 242 S CA 0.504 58.575 58.200 -0.216 0.000 0.990 242 S CB 1.696 64.810 63.200 -0.143 0.000 0.967 242 S HN 0.541 nan 8.310 nan 0.000 0.556 243 T N 1.875 116.329 114.554 -0.168 0.000 2.845 243 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 243 T C -0.518 174.069 174.700 -0.189 0.000 0.980 243 T CA -0.423 61.572 62.100 -0.175 0.000 1.071 243 T CB 0.627 69.406 68.868 -0.149 0.000 0.941 243 T HN 0.551 nan 8.240 nan 0.000 0.487 244 L N 5.515 126.588 121.223 -0.250 0.000 2.272 244 L HA 0.650 4.990 4.340 -0.000 0.000 0.289 244 L C -1.064 175.607 176.870 -0.332 0.000 1.032 244 L CA -0.318 54.354 54.840 -0.279 0.000 0.810 244 L CB 0.814 42.676 42.059 -0.327 0.000 1.205 244 L HN 0.406 nan 8.230 nan 0.000 0.422 245 V N 6.708 126.462 119.914 -0.267 0.000 2.531 245 V HA 0.501 4.620 4.120 -0.000 0.000 0.301 245 V C -0.186 175.761 176.094 -0.244 0.000 1.034 245 V CA -0.553 61.584 62.300 -0.272 0.000 0.865 245 V CB 1.646 33.358 31.823 -0.185 0.000 0.995 245 V HN 0.631 nan 8.190 nan 0.000 0.424 246 L N 4.335 125.366 121.223 -0.320 0.000 2.346 246 L HA 0.698 5.038 4.340 -0.000 0.000 0.274 246 L C -0.425 176.355 176.870 -0.149 0.000 1.007 246 L CA -0.363 54.316 54.840 -0.270 0.000 0.818 246 L CB 2.094 43.838 42.059 -0.524 0.000 1.284 246 L HN 0.669 nan 8.230 nan 0.000 0.424 247 Q N 2.026 121.909 119.800 0.139 0.000 2.347 247 Q HA 0.550 4.890 4.340 -0.000 0.000 0.271 247 Q C -1.853 174.394 176.000 0.411 0.000 1.064 247 Q CA -0.516 55.439 55.803 0.254 0.000 0.800 247 Q CB 2.847 31.644 28.738 0.099 0.000 1.304 247 Q HN 0.719 nan 8.270 nan 0.000 0.438 248 C N 3.612 123.141 119.300 0.381 0.000 2.551 248 C HA 0.802 5.262 4.460 -0.000 0.000 0.332 248 C C -1.467 173.590 174.990 0.111 0.000 1.139 248 C CA -0.181 58.968 59.018 0.218 0.000 1.328 248 C CB 0.911 28.712 27.740 0.102 0.000 1.903 248 C HN 0.682 nan 8.230 nan 0.000 0.459 249 V N 5.194 125.191 119.914 0.139 0.000 2.588 249 V HA 0.911 5.031 4.120 -0.000 0.000 0.304 249 V C 0.316 176.524 176.094 0.191 0.000 1.042 249 V CA -0.105 62.277 62.300 0.137 0.000 0.877 249 V CB 1.509 33.373 31.823 0.068 0.000 0.996 249 V HN 1.199 nan 8.190 nan 0.000 0.425 250 A N 3.646 126.621 122.820 0.258 0.000 2.430 250 A HA 1.006 5.326 4.320 -0.000 0.000 0.300 250 A C -0.547 177.087 177.584 0.083 0.000 1.124 250 A CA -0.571 51.541 52.037 0.126 0.000 0.766 250 A CB 2.141 21.165 19.000 0.039 0.000 1.328 250 A HN 1.463 nan 8.150 nan 0.000 0.424 251 V N -1.837 118.096 119.914 0.033 0.000 2.994 251 V HA 1.048 5.168 4.120 -0.000 0.000 0.318 251 V C 0.231 176.317 176.094 -0.012 0.000 1.085 251 V CA -0.046 62.262 62.300 0.014 0.000 0.998 251 V CB 1.110 32.941 31.823 0.014 0.000 1.063 251 V HN 2.433 nan 8.190 nan 0.000 0.447 252 G N 0.203 108.993 108.800 -0.017 0.000 2.350 252 G HA2 0.485 4.444 3.960 -0.000 0.000 0.305 252 G HA3 0.485 4.444 3.960 -0.000 0.000 0.305 252 G C -1.149 173.738 174.900 -0.023 0.000 1.479 252 G CA -0.063 45.022 45.100 -0.024 0.000 0.949 252 G HN 1.527 nan 8.290 nan 0.000 0.651 253 S N 0.700 116.390 115.700 -0.016 0.000 2.677 253 S HA 0.780 5.250 4.470 -0.000 0.000 0.283 253 S C -2.740 171.857 174.600 -0.005 0.000 1.159 253 S CA -0.832 57.361 58.200 -0.011 0.000 1.001 253 S CB 1.848 65.045 63.200 -0.005 0.000 1.032 253 S HN 0.488 nan 8.310 nan 0.000 0.487 254 P HA 0.177 nan 4.420 nan 0.000 0.269 254 P C -0.083 177.206 177.300 -0.019 0.000 1.217 254 P CA -0.342 62.760 63.100 0.003 0.000 0.783 254 P CB 0.317 32.032 31.700 0.024 0.000 0.898 255 I N 3.383 123.932 120.570 -0.035 0.000 2.815 255 I HA 0.025 4.194 4.170 -0.000 0.000 0.291 255 I C -2.020 173.996 176.117 -0.168 0.000 1.209 255 I CA -1.568 59.678 61.300 -0.091 0.000 1.431 255 I CB 0.439 38.375 38.000 -0.107 0.000 1.351 255 I HN 0.288 nan 8.210 nan 0.000 0.585 256 P HA 0.117 nan 4.420 nan 0.000 0.271 256 P C -1.204 175.699 177.300 -0.662 0.000 1.218 256 P CA 0.200 63.063 63.100 -0.396 0.000 0.780 256 P CB 0.411 31.853 31.700 -0.430 0.000 0.901 257 H N 1.157 119.742 119.070 -0.809 0.000 2.595 257 H HA 0.424 4.980 4.556 -0.000 0.000 0.346 257 H C -0.623 174.141 175.328 -0.940 0.000 1.181 257 H CA -0.082 55.502 56.048 -0.774 0.000 1.242 257 H CB 1.164 30.359 29.762 -0.944 0.000 1.652 257 H HN 0.415 nan 8.280 nan 0.000 0.548 258 Y N 0.020 120.319 120.300 -0.001 0.000 2.512 258 Y HA 0.261 4.810 4.550 -0.000 0.000 0.348 258 Y C -0.343 175.644 175.900 0.144 0.000 0.990 258 Y CA -0.809 57.312 58.100 0.034 0.000 1.033 258 Y CB 2.341 40.778 38.460 -0.039 0.000 1.259 258 Y HN 0.450 nan 8.280 nan 0.000 0.461 259 Q N 1.512 121.427 119.800 0.191 0.000 2.263 259 Q HA 0.364 4.704 4.340 -0.000 0.000 0.262 259 Q C -2.251 173.615 176.000 -0.223 0.000 0.984 259 Q CA -0.760 55.066 55.803 0.038 0.000 0.813 259 Q CB 1.053 29.832 28.738 0.068 0.000 1.299 259 Q HN 0.644 nan 8.270 nan 0.000 0.428 260 W N 4.127 125.290 121.300 -0.228 0.000 2.313 260 W HA 0.646 5.306 4.660 -0.001 0.000 0.328 260 W C -0.488 175.582 176.519 -0.747 0.000 1.197 260 W CA -0.098 57.061 57.345 -0.309 0.000 1.235 260 W CB 0.859 30.157 29.460 -0.271 0.000 1.158 260 W HN 0.518 nan 8.180 nan 0.000 0.578 261 F N 1.850 121.594 119.950 -0.344 0.000 2.551 261 F HA 0.413 4.940 4.527 -0.001 0.000 0.316 261 F C -0.045 175.534 175.800 -0.369 0.000 1.089 261 F CA -1.354 56.329 58.000 -0.528 0.000 0.915 261 F CB 1.953 40.250 39.000 -1.172 0.000 1.186 261 F HN 0.052 nan 8.300 nan 0.000 0.456 262 K N 2.153 122.435 120.400 -0.197 0.000 2.426 262 K HA 0.346 4.665 4.320 -0.000 0.000 0.254 262 K C -0.584 175.929 176.600 -0.145 0.000 0.936 262 K CA -0.557 55.489 56.287 -0.402 0.000 0.801 262 K CB 0.836 32.945 32.500 -0.651 0.000 1.139 262 K HN 0.696 nan 8.250 nan 0.000 0.424 263 N N 4.246 122.910 118.700 -0.060 0.000 2.714 263 N HA -0.189 4.550 4.740 -0.000 0.000 0.252 263 N C -0.843 174.733 175.510 0.111 0.000 1.014 263 N CA 1.554 54.627 53.050 0.038 0.000 0.735 263 N CB -0.696 37.779 38.487 -0.020 0.000 0.924 263 N HN 0.892 nan 8.380 nan 0.000 0.540 264 E N -3.572 116.776 120.200 0.246 0.000 3.799 264 E HA -0.238 4.112 4.350 -0.000 0.000 0.320 264 E C -0.043 176.736 176.600 0.300 0.000 0.760 264 E CA 0.989 57.577 56.400 0.314 0.000 1.153 264 E CB -1.434 28.382 29.700 0.194 0.000 1.589 264 E HN 0.652 nan 8.360 nan 0.000 0.448 265 L N 1.634 122.985 121.223 0.214 0.000 2.325 265 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 265 L C -2.069 174.795 176.870 -0.010 0.000 1.023 265 L CA -2.121 52.807 54.840 0.147 0.000 0.811 265 L CB 1.403 43.481 42.059 0.030 0.000 1.249 265 L HN -0.260 nan 8.230 nan 0.000 0.431 266 P HA 0.154 nan 4.420 nan 0.000 0.275 266 P C -0.935 176.119 177.300 -0.411 0.000 1.227 266 P CA -0.222 62.437 63.100 -0.734 0.000 0.781 266 P CB 0.901 32.236 31.700 -0.609 0.000 0.906 267 L N 3.016 123.989 121.223 -0.418 0.000 2.261 267 L HA 0.203 4.543 4.340 -0.000 0.000 0.289 267 L C 0.815 177.569 176.870 -0.193 0.000 1.059 267 L CA -0.310 54.386 54.840 -0.239 0.000 0.816 267 L CB 0.159 42.063 42.059 -0.259 0.000 1.191 267 L HN 0.302 nan 8.230 nan 0.000 0.431 268 T N 2.787 117.230 114.554 -0.185 0.000 2.902 268 T HA 0.030 4.380 4.350 -0.000 0.000 0.301 268 T C 0.603 175.150 174.700 -0.255 0.000 1.012 268 T CA 0.013 61.926 62.100 -0.311 0.000 1.151 268 T CB 0.073 68.703 68.868 -0.398 0.000 0.946 268 T HN 0.702 nan 8.240 nan 0.000 0.542 269 H N -0.607 118.476 119.070 0.022 0.000 3.641 269 H HA -0.113 4.443 4.556 -0.000 0.000 0.193 269 H C -0.070 175.316 175.328 0.096 0.000 1.013 269 H CA 0.839 56.922 56.048 0.058 0.000 1.212 269 H CB -1.159 28.636 29.762 0.054 0.000 1.089 269 H HN 0.635 nan 8.280 nan 0.000 0.339 270 E N 1.557 121.857 120.200 0.165 0.000 1.964 270 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 270 E C 1.058 177.859 176.600 0.336 0.000 1.120 270 E CA 0.511 57.062 56.400 0.251 0.000 1.061 270 E CB 0.076 29.890 29.700 0.191 0.000 1.190 270 E HN 0.564 nan 8.360 nan 0.000 0.459 271 T N -1.400 113.335 114.554 0.303 0.000 3.228 271 T HA 0.274 4.624 4.350 -0.000 0.000 0.278 271 T C 0.456 175.343 174.700 0.311 0.000 1.014 271 T CA -0.471 61.811 62.100 0.304 0.000 0.904 271 T CB 0.427 69.449 68.868 0.256 0.000 1.110 271 T HN -0.024 nan 8.240 nan 0.000 0.541 272 K N 0.723 121.304 120.400 0.302 0.000 2.258 272 K HA 0.520 4.840 4.320 -0.000 0.000 0.236 272 K C 0.494 177.129 176.600 0.057 0.000 1.008 272 K CA -1.037 55.330 56.287 0.133 0.000 0.869 272 K CB 1.819 34.378 32.500 0.098 0.000 1.171 272 K HN -0.127 nan 8.250 nan 0.000 0.447 273 K N 0.389 120.610 120.400 -0.297 0.000 2.209 273 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 273 K C 0.393 177.050 176.600 0.096 0.000 1.048 273 K CA 1.081 57.137 56.287 -0.385 0.000 0.940 273 K CB -0.146 32.119 32.500 -0.391 0.000 0.729 273 K HN 0.306 nan 8.250 nan 0.000 0.451 274 L N 0.572 121.838 121.223 0.072 0.000 2.317 274 L HA 0.299 4.639 4.340 -0.000 0.000 0.281 274 L C -0.826 175.991 176.870 -0.089 0.000 1.024 274 L CA -1.213 53.626 54.840 -0.002 0.000 0.810 274 L CB 0.995 43.011 42.059 -0.072 0.000 1.240 274 L HN -0.042 nan 8.230 nan 0.000 0.427 275 Y N 4.120 124.078 120.300 -0.569 0.000 2.328 275 Y HA 0.676 5.226 4.550 -0.000 0.000 0.337 275 Y C -0.834 174.787 175.900 -0.465 0.000 0.966 275 Y CA -1.015 56.668 58.100 -0.695 0.000 1.136 275 Y CB 1.370 39.003 38.460 -1.379 0.000 1.170 275 Y HN 0.495 nan 8.280 nan 0.000 0.470 276 M N 6.592 125.638 119.600 -0.924 0.000 2.386 276 M HA 0.558 5.038 4.480 -0.000 0.000 0.293 276 M C -1.707 174.154 176.300 -0.731 0.000 1.120 276 M CA -1.080 53.793 55.300 -0.712 0.000 0.909 276 M CB 2.484 34.857 32.600 -0.378 0.000 1.661 276 M HN 0.362 nan 8.290 nan 0.000 0.452 277 V N 3.904 123.451 119.914 -0.612 0.000 2.447 277 V HA 0.289 4.409 4.120 -0.000 0.000 0.292 277 V C -1.874 174.037 176.094 -0.306 0.000 1.021 277 V CA -1.035 60.979 62.300 -0.476 0.000 0.850 277 V CB 1.723 33.167 31.823 -0.632 0.000 1.005 277 V HN 0.690 nan 8.190 nan 0.000 0.426 278 P HA -0.115 nan 4.420 nan 0.000 0.218 278 P C 0.028 177.304 177.300 -0.040 0.000 1.149 278 P CA 1.178 64.220 63.100 -0.096 0.000 0.817 278 P CB 0.367 32.043 31.700 -0.041 0.000 0.785 279 Y N 1.209 121.425 120.300 -0.140 0.000 2.402 279 Y HA 0.374 4.924 4.550 -0.001 0.000 0.325 279 Y C -0.067 175.775 175.900 -0.096 0.000 1.009 279 Y CA -1.274 56.776 58.100 -0.084 0.000 1.278 279 Y CB 1.136 39.575 38.460 -0.035 0.000 1.105 279 Y HN -0.272 nan 8.280 nan 0.000 0.476 280 V N 2.250 122.127 119.914 -0.062 0.000 2.834 280 V HA 0.617 4.737 4.120 -0.000 0.000 0.301 280 V C -0.576 175.691 176.094 0.289 0.000 1.066 280 V CA -0.066 62.272 62.300 0.063 0.000 1.052 280 V CB 1.706 33.523 31.823 -0.011 0.000 1.021 280 V HN 0.732 nan 8.190 nan 0.000 0.480 281 D N 0.828 121.548 120.400 0.533 0.000 2.744 281 D HA 0.440 5.079 4.640 -0.000 0.000 0.304 281 D C 0.954 177.371 176.300 0.196 0.000 1.179 281 D CA -0.590 53.583 54.000 0.287 0.000 1.024 281 D CB 1.970 42.911 40.800 0.235 0.000 1.453 281 D HN 0.502 nan 8.370 nan 0.000 0.529 282 L N 0.652 121.930 121.223 0.092 0.000 2.191 282 L HA -0.125 4.214 4.340 -0.000 0.000 0.212 282 L C 2.123 178.996 176.870 0.005 0.000 1.103 282 L CA 1.198 56.072 54.840 0.057 0.000 0.769 282 L CB -0.414 41.668 42.059 0.038 0.000 0.908 282 L HN 0.507 nan 8.230 nan 0.000 0.438 283 E N -0.651 119.483 120.200 -0.110 0.000 2.333 283 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 283 E C 1.456 177.926 176.600 -0.216 0.000 1.007 283 E CA 1.075 57.352 56.400 -0.203 0.000 0.845 283 E CB -0.298 29.225 29.700 -0.294 0.000 0.766 283 E HN 0.621 nan 8.360 nan 0.000 0.507 284 H N 0.443 119.594 119.070 0.135 0.000 2.548 284 H HA 0.095 4.651 4.556 -0.000 0.000 0.265 284 H C 0.548 176.034 175.328 0.263 0.000 0.969 284 H CA 0.198 56.377 56.048 0.219 0.000 1.155 284 H CB -0.023 29.858 29.762 0.198 0.000 1.394 284 H HN 0.303 nan 8.280 nan 0.000 0.570 285 Q N 0.732 120.674 119.800 0.237 0.000 2.361 285 Q HA 0.341 4.681 4.340 -0.000 0.000 0.276 285 Q C 0.196 176.310 176.000 0.189 0.000 1.022 285 Q CA 0.567 56.498 55.803 0.214 0.000 0.898 285 Q CB 0.609 29.424 28.738 0.127 0.000 1.246 285 Q HN 0.543 nan 8.270 nan 0.000 0.410 286 G N 1.387 110.322 108.800 0.225 0.000 2.356 286 G HA2 0.055 4.015 3.960 -0.000 0.000 0.288 286 G HA3 0.055 4.015 3.960 -0.000 0.000 0.288 286 G C -1.430 173.576 174.900 0.177 0.000 1.302 286 G CA -0.686 44.474 45.100 0.100 0.000 0.887 286 G HN 0.513 nan 8.290 nan 0.000 0.521 287 T N 0.902 115.495 114.554 0.064 0.000 2.771 287 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 287 T C -1.140 173.662 174.700 0.170 0.000 0.982 287 T CA 0.132 62.352 62.100 0.201 0.000 0.978 287 T CB 0.778 69.752 68.868 0.176 0.000 0.930 287 T HN 0.389 nan 8.240 nan 0.000 0.447 288 Y N 2.439 122.925 120.300 0.310 0.000 2.524 288 Y HA 0.737 5.287 4.550 0.000 0.000 0.344 288 Y C -0.152 176.081 175.900 0.554 0.000 1.012 288 Y CA -0.973 57.342 58.100 0.358 0.000 1.068 288 Y CB 1.852 40.492 38.460 0.300 0.000 1.249 288 Y HN 0.685 nan 8.280 nan 0.000 0.468 289 W N 0.190 121.798 121.300 0.513 0.000 3.005 289 W HA 0.590 5.250 4.660 -0.001 0.000 0.343 289 W C -2.255 174.401 176.519 0.228 0.000 1.243 289 W CA -1.705 55.838 57.345 0.330 0.000 1.186 289 W CB 0.995 30.554 29.460 0.166 0.000 1.453 289 W HN 0.740 nan 8.180 nan 0.000 0.575 290 C N 2.032 121.370 119.300 0.063 0.000 2.441 290 C HA 0.570 5.029 4.460 -0.000 0.000 0.318 290 C C -0.481 174.590 174.990 0.135 0.000 1.222 290 C CA -0.224 58.546 59.018 -0.413 0.000 1.474 290 C CB 0.098 27.105 27.740 -1.222 0.000 2.125 290 C HN 0.691 nan 8.230 nan 0.000 0.479 291 H N 3.318 122.448 119.070 0.100 0.000 2.620 291 H HA 0.637 5.193 4.556 -0.000 0.000 0.313 291 H C -0.662 174.782 175.328 0.192 0.000 1.075 291 H CA 0.205 56.406 56.048 0.255 0.000 1.397 291 H CB 0.955 30.895 29.762 0.297 0.000 1.446 291 H HN 0.519 nan 8.280 nan 0.000 0.493 292 V N 7.783 127.502 119.914 -0.326 0.000 2.495 292 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 292 V C -1.103 174.801 176.094 -0.316 0.000 1.031 292 V CA -0.627 61.473 62.300 -0.334 0.000 0.871 292 V CB 0.558 32.215 31.823 -0.278 0.000 0.988 292 V HN 0.865 nan 8.190 nan 0.000 0.432 293 Y N 3.039 123.112 120.300 -0.379 0.000 2.641 293 Y HA 0.814 5.364 4.550 -0.000 0.000 0.333 293 Y C -0.835 175.019 175.900 -0.077 0.000 1.174 293 Y CA -1.170 56.798 58.100 -0.220 0.000 1.057 293 Y CB 1.425 39.800 38.460 -0.142 0.000 1.322 293 Y HN 0.647 nan 8.280 nan 0.000 0.457 294 N N -0.733 117.966 118.700 -0.002 0.000 3.439 294 N HA 0.249 4.989 4.740 -0.000 0.000 0.343 294 N C -0.471 175.093 175.510 0.090 0.000 1.597 294 N CA -0.246 52.798 53.050 -0.009 0.000 0.733 294 N CB -0.030 38.450 38.487 -0.012 0.000 1.973 294 N HN 0.708 nan 8.380 nan 0.000 0.646 295 D N -1.974 118.455 120.400 0.048 0.000 2.336 295 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 295 D C 0.908 177.234 176.300 0.044 0.000 1.061 295 D CA 0.432 54.463 54.000 0.052 0.000 0.875 295 D CB 0.318 41.136 40.800 0.029 0.000 0.904 295 D HN 0.595 nan 8.370 nan 0.000 0.525 296 R N -0.643 119.882 120.500 0.042 0.000 2.470 296 R HA 0.157 4.497 4.340 -0.000 0.000 0.210 296 R C -0.585 175.735 176.300 0.032 0.000 0.873 296 R CA 0.065 56.182 56.100 0.030 0.000 1.015 296 R CB 0.875 31.185 30.300 0.018 0.000 1.348 296 R HN -0.010 nan 8.270 nan 0.000 0.650 297 D N -0.384 120.040 120.400 0.039 0.000 2.599 297 D HA 0.230 4.870 4.640 -0.000 0.000 0.252 297 D C -1.392 174.933 176.300 0.041 0.000 1.232 297 D CA -0.252 53.766 54.000 0.031 0.000 0.819 297 D CB 2.413 43.218 40.800 0.007 0.000 1.401 297 D HN 0.180 nan 8.370 nan 0.000 0.429 298 S N -0.093 115.624 115.700 0.028 0.000 2.570 298 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 298 S C -1.278 173.301 174.600 -0.034 0.000 1.149 298 S CA -0.769 57.418 58.200 -0.021 0.000 0.837 298 S CB 2.974 66.207 63.200 0.056 0.000 1.124 298 S HN 0.416 nan 8.310 nan 0.000 0.465 299 Q N 0.090 119.823 119.800 -0.111 0.000 2.418 299 Q HA 0.464 4.804 4.340 -0.000 0.000 0.282 299 Q C -1.998 173.994 176.000 -0.013 0.000 1.044 299 Q CA -0.860 54.920 55.803 -0.037 0.000 0.813 299 Q CB 2.150 30.870 28.738 -0.030 0.000 1.428 299 Q HN 0.690 nan 8.270 nan 0.000 0.402 300 D N 1.335 121.780 120.400 0.074 0.000 2.168 300 D HA 0.199 4.839 4.640 -0.000 0.000 0.246 300 D C -0.039 176.329 176.300 0.113 0.000 1.050 300 D CA -0.054 54.044 54.000 0.165 0.000 0.857 300 D CB 1.661 42.478 40.800 0.028 0.000 1.169 300 D HN 0.557 nan 8.370 nan 0.000 0.453 301 S N 1.737 117.549 115.700 0.187 0.000 2.580 301 S HA 0.085 4.554 4.470 -0.000 0.000 0.266 301 S C 0.448 175.134 174.600 0.143 0.000 1.354 301 S CA -0.422 57.870 58.200 0.153 0.000 1.008 301 S CB 0.766 64.064 63.200 0.163 0.000 0.898 301 S HN 0.240 nan 8.310 nan 0.000 0.555 302 K N 1.091 121.565 120.400 0.124 0.000 2.494 302 K HA 0.061 4.381 4.320 -0.000 0.000 0.273 302 K C 0.136 176.852 176.600 0.193 0.000 0.970 302 K CA 0.346 56.700 56.287 0.113 0.000 0.963 302 K CB 0.232 32.794 32.500 0.104 0.000 0.913 302 K HN 0.512 nan 8.250 nan 0.000 0.502 303 K N 1.386 121.870 120.400 0.141 0.000 2.218 303 K HA 0.237 4.557 4.320 -0.000 0.000 0.276 303 K C -0.291 176.443 176.600 0.223 0.000 1.022 303 K CA -0.540 55.880 56.287 0.222 0.000 0.946 303 K CB 1.087 33.656 32.500 0.115 0.000 1.000 303 K HN 0.403 nan 8.250 nan 0.000 0.468 304 V N -1.229 118.868 119.914 0.305 0.000 3.130 304 V HA 0.512 4.632 4.120 -0.000 0.000 0.310 304 V C -0.983 175.280 176.094 0.281 0.000 1.158 304 V CA -0.972 61.477 62.300 0.248 0.000 1.029 304 V CB 1.931 33.894 31.823 0.235 0.000 1.057 304 V HN 0.845 nan 8.190 nan 0.000 0.436 305 E N 1.656 121.982 120.200 0.210 0.000 2.183 305 E HA 0.588 4.938 4.350 -0.000 0.000 0.271 305 E C -1.580 175.134 176.600 0.190 0.000 0.919 305 E CA -0.927 55.603 56.400 0.217 0.000 0.781 305 E CB 1.816 31.606 29.700 0.150 0.000 1.140 305 E HN 0.690 nan 8.360 nan 0.000 0.402 306 I N 5.758 126.474 120.570 0.243 0.000 2.355 306 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 306 I C -0.109 176.105 176.117 0.162 0.000 0.999 306 I CA -0.583 60.819 61.300 0.169 0.000 1.163 306 I CB 0.877 38.984 38.000 0.178 0.000 1.316 306 I HN 0.548 nan 8.210 nan 0.000 0.454 307 I N 6.325 126.957 120.570 0.104 0.000 2.412 307 I HA 0.410 4.580 4.170 -0.000 0.000 0.296 307 I C -0.280 175.880 176.117 0.071 0.000 0.987 307 I CA -0.690 60.662 61.300 0.086 0.000 1.180 307 I CB 2.060 40.099 38.000 0.065 0.000 1.340 307 I HN 0.214 nan 8.210 nan 0.000 0.455 308 I N 4.315 124.930 120.570 0.074 0.000 2.355 308 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 308 I C 0.329 176.472 176.117 0.045 0.000 0.999 308 I CA -0.176 61.162 61.300 0.062 0.000 1.163 308 I CB 0.741 38.794 38.000 0.087 0.000 1.316 308 I HN 0.693 nan 8.210 nan 0.000 0.454 309 D N 0.000 120.418 120.400 0.030 0.000 6.856 309 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 309 D CA 0.000 54.014 54.000 0.023 0.000 0.868 309 D CB 0.000 40.809 40.800 0.015 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683