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 1wwc_1_A DATA FIRST_RESID 300 DATA SEQUENCE TVYYPPRVVS LEEPELRLEH cIEFVVRGNP PPTLHWLHNG QPLRESKIIH DATA SEQUENCE VEYYQEGEIS EGcLLFNKPT HYNNGNYTLI AKNPLGTANQ TINGHFLKEP DATA SEQUENCE FPVDE 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 300 T HA 0.000 nan 4.350 nan 0.000 0.228 300 T C 0.000 174.525 174.700 -0.292 0.000 1.109 300 T CA 0.000 61.992 62.100 -0.181 0.000 1.349 300 T CB 0.000 68.871 68.868 0.004 0.000 0.612 301 V N 1.061 120.956 119.914 -0.033 0.000 2.389 301 V HA 0.645 4.764 4.120 -0.002 0.000 0.264 301 V C -1.050 175.243 176.094 0.331 0.000 1.049 301 V CA -0.358 61.986 62.300 0.075 0.000 0.932 301 V CB -0.760 31.144 31.823 0.134 0.000 1.011 301 V HN 0.626 nan 8.190 nan 0.000 0.475 302 Y N 5.693 126.043 120.300 0.082 0.000 2.419 302 Y HA 0.838 5.387 4.550 -0.001 0.000 0.328 302 Y C 0.020 175.979 175.900 0.099 0.000 1.162 302 Y CA -1.775 56.317 58.100 -0.014 0.000 1.174 302 Y CB 1.683 40.109 38.460 -0.056 0.000 1.228 302 Y HN 0.878 nan 8.280 nan 0.000 0.473 303 Y N -0.298 120.091 120.300 0.148 0.000 2.592 303 Y HA 0.755 5.304 4.550 -0.002 0.000 0.334 303 Y C -3.042 172.869 175.900 0.018 0.000 1.136 303 Y CA -2.920 55.222 58.100 0.070 0.000 1.042 303 Y CB -0.115 38.376 38.460 0.051 0.000 1.325 303 Y HN 0.361 nan 8.280 nan 0.000 0.457 304 P HA 0.382 nan 4.420 nan 0.000 0.274 304 P C -2.704 174.621 177.300 0.041 0.000 1.246 304 P CA -1.177 61.924 63.100 0.002 0.000 0.795 304 P CB 0.321 32.041 31.700 0.034 0.000 1.006 305 P HA 0.156 nan 4.420 nan 0.000 0.267 305 P C -0.349 176.985 177.300 0.058 0.000 1.200 305 P CA 0.186 63.294 63.100 0.013 0.000 0.772 305 P CB 0.300 31.990 31.700 -0.017 0.000 0.855 306 R N 0.229 120.773 120.500 0.073 0.000 2.522 306 R HA 0.519 4.859 4.340 -0.002 0.000 0.283 306 R C -1.798 174.528 176.300 0.043 0.000 1.074 306 R CA -0.978 55.158 56.100 0.060 0.000 0.925 306 R CB 0.620 30.964 30.300 0.074 0.000 1.205 306 R HN 0.055 nan 8.270 nan 0.000 0.436 307 V N 4.463 124.393 119.914 0.027 0.000 2.372 307 V HA 0.051 4.170 4.120 -0.002 0.000 0.261 307 V C 1.243 177.346 176.094 0.016 0.000 1.055 307 V CA -0.306 62.005 62.300 0.019 0.000 0.930 307 V CB 1.101 32.931 31.823 0.012 0.000 1.031 307 V HN 0.764 nan 8.190 nan 0.000 0.479 308 V N 3.346 123.269 119.914 0.016 0.000 2.488 308 V HA 0.023 4.142 4.120 -0.002 0.000 0.246 308 V C 1.031 177.129 176.094 0.005 0.000 1.046 308 V CA 1.539 63.845 62.300 0.010 0.000 1.053 308 V CB 0.430 32.259 31.823 0.010 0.000 0.679 308 V HN 0.804 nan 8.190 nan 0.000 0.458 309 S N -0.638 115.065 115.700 0.005 0.000 2.533 309 S HA 0.689 5.158 4.470 -0.002 0.000 0.271 309 S C -1.818 172.784 174.600 0.003 0.000 1.143 309 S CA -0.510 57.692 58.200 0.003 0.000 0.891 309 S CB 1.753 64.953 63.200 0.000 0.000 1.105 309 S HN 0.165 nan 8.310 nan 0.000 0.468 310 L N 3.779 125.004 121.223 0.002 0.000 2.661 310 L HA 0.606 4.945 4.340 -0.002 0.000 0.263 310 L C -1.342 175.529 176.870 0.002 0.000 0.956 310 L CA -0.015 54.827 54.840 0.003 0.000 0.918 310 L CB 1.751 43.813 42.059 0.004 0.000 1.280 310 L HN 0.722 nan 8.230 nan 0.000 0.416 311 E N 3.171 123.372 120.200 0.002 0.000 2.221 311 E HA 0.389 4.738 4.350 -0.002 0.000 0.268 311 E C -0.833 175.769 176.600 0.003 0.000 0.933 311 E CA -0.828 55.574 56.400 0.002 0.000 0.809 311 E CB 2.060 31.761 29.700 0.001 0.000 1.190 311 E HN 0.571 nan 8.360 nan 0.000 0.406 312 E N 2.483 122.684 120.200 0.003 0.000 2.418 312 E HA 0.073 4.422 4.350 -0.002 0.000 0.261 312 E C -1.912 174.691 176.600 0.004 0.000 1.070 312 E CA -1.228 55.173 56.400 0.003 0.000 0.931 312 E CB 0.055 29.756 29.700 0.003 0.000 0.954 312 E HN 0.191 nan 8.360 nan 0.000 0.439 313 P HA -0.042 nan 4.420 nan 0.000 0.265 313 P C -0.997 176.307 177.300 0.006 0.000 1.187 313 P CA 0.710 63.814 63.100 0.005 0.000 0.766 313 P CB 0.582 32.285 31.700 0.005 0.000 0.820 314 E N 1.483 121.687 120.200 0.008 0.000 2.272 314 E HA 0.346 4.695 4.350 -0.002 0.000 0.269 314 E C -0.564 176.043 176.600 0.011 0.000 0.877 314 E CA -1.146 55.259 56.400 0.009 0.000 0.755 314 E CB 1.345 31.051 29.700 0.009 0.000 1.192 314 E HN 0.233 nan 8.360 nan 0.000 0.422 315 L N 2.226 123.456 121.223 0.011 0.000 2.483 315 L HA 0.245 4.584 4.340 -0.002 0.000 0.276 315 L C 0.231 177.113 176.870 0.020 0.000 1.213 315 L CA 0.885 55.733 54.840 0.014 0.000 0.843 315 L CB -0.110 41.956 42.059 0.012 0.000 1.107 315 L HN 0.591 nan 8.230 nan 0.000 0.487 316 R N 3.082 123.597 120.500 0.025 0.000 2.512 316 R HA 0.384 4.723 4.340 -0.002 0.000 0.291 316 R C -1.758 174.567 176.300 0.041 0.000 1.097 316 R CA -0.763 55.359 56.100 0.037 0.000 0.940 316 R CB 1.165 31.491 30.300 0.042 0.000 1.198 316 R HN 0.354 nan 8.270 nan 0.000 0.429 317 L N 3.853 125.106 121.223 0.050 0.000 2.264 317 L HA 0.499 4.838 4.340 -0.002 0.000 0.289 317 L C -0.312 176.618 176.870 0.099 0.000 1.044 317 L CA 0.275 55.145 54.840 0.050 0.000 0.807 317 L CB 1.312 43.400 42.059 0.049 0.000 1.192 317 L HN 0.784 nan 8.230 nan 0.000 0.425 318 E N 2.925 123.180 120.200 0.093 0.000 2.369 318 E HA 0.386 4.735 4.350 -0.002 0.000 0.270 318 E C -1.120 175.590 176.600 0.184 0.000 0.909 318 E CA -0.811 55.699 56.400 0.184 0.000 0.775 318 E CB 2.227 32.000 29.700 0.122 0.000 1.270 318 E HN 0.530 nan 8.360 nan 0.000 0.445 319 H N 0.266 119.435 119.070 0.164 0.000 2.467 319 H HA 0.295 4.850 4.556 -0.001 0.000 0.326 319 H C -0.676 174.791 175.328 0.233 0.000 1.094 319 H CA -0.617 55.553 56.048 0.203 0.000 1.253 319 H CB 1.511 31.467 29.762 0.324 0.000 1.439 319 H HN 0.350 nan 8.280 nan 0.000 0.479 320 c N 6.214 124.947 118.600 0.222 0.000 2.379 320 c HA 0.494 5.063 4.570 -0.002 0.000 0.323 320 c C 0.025 174.203 174.090 0.146 0.000 1.262 320 c CA -0.627 55.796 56.329 0.158 0.000 1.581 320 c CB -0.968 41.588 42.510 0.077 0.000 2.221 320 c HN 0.763 nan 8.230 nan 0.000 0.497 321 I N 5.463 126.134 120.570 0.167 0.000 2.337 321 I HA 0.288 4.457 4.170 -0.002 0.000 0.285 321 I C 0.321 176.572 176.117 0.224 0.000 1.041 321 I CA 0.155 61.557 61.300 0.170 0.000 1.199 321 I CB 0.702 38.800 38.000 0.163 0.000 1.370 321 I HN 0.752 nan 8.210 nan 0.000 0.470 322 E N 7.548 127.851 120.200 0.171 0.000 2.301 322 E HA 0.444 4.793 4.350 -0.002 0.000 0.275 322 E C -1.391 175.340 176.600 0.218 0.000 1.030 322 E CA -0.461 56.003 56.400 0.105 0.000 0.852 322 E CB 1.031 30.755 29.700 0.039 0.000 1.060 322 E HN 0.412 nan 8.360 nan 0.000 0.401 323 F N 1.077 121.122 119.950 0.158 0.000 2.613 323 F HA 0.687 5.213 4.527 -0.001 0.000 0.310 323 F C -1.779 174.092 175.800 0.119 0.000 1.085 323 F CA -1.086 57.007 58.000 0.155 0.000 0.945 323 F CB 1.160 40.294 39.000 0.224 0.000 1.298 323 F HN 0.087 nan 8.300 nan 0.000 0.455 324 V N 2.697 122.768 119.914 0.261 0.000 2.668 324 V HA 0.693 4.812 4.120 -0.002 0.000 0.304 324 V C -1.104 175.130 176.094 0.233 0.000 1.071 324 V CA -0.713 61.698 62.300 0.185 0.000 0.894 324 V CB 1.731 33.608 31.823 0.090 0.000 1.008 324 V HN 0.851 nan 8.190 nan 0.000 0.425 325 V N 5.186 125.247 119.914 0.244 0.000 2.709 325 V HA 0.643 4.763 4.120 -0.002 0.000 0.308 325 V C -0.313 175.849 176.094 0.113 0.000 1.062 325 V CA -0.823 61.572 62.300 0.158 0.000 0.901 325 V CB 2.402 34.311 31.823 0.143 0.000 1.003 325 V HN 0.857 nan 8.190 nan 0.000 0.425 326 R N 1.849 122.392 120.500 0.072 0.000 2.740 326 R HA 0.872 5.211 4.340 -0.002 0.000 0.282 326 R C -0.265 176.058 176.300 0.037 0.000 0.969 326 R CA -0.777 55.355 56.100 0.054 0.000 0.918 326 R CB 2.388 32.715 30.300 0.044 0.000 1.175 326 R HN 1.005 nan 8.270 nan 0.000 0.464 327 G N 1.261 110.079 108.800 0.030 0.000 2.503 327 G HA2 0.175 4.134 3.960 -0.002 0.000 0.305 327 G HA3 0.175 4.134 3.960 -0.002 0.000 0.305 327 G C -1.985 172.924 174.900 0.015 0.000 1.575 327 G CA -0.639 44.473 45.100 0.019 0.000 0.890 327 G HN 0.402 nan 8.290 nan 0.000 0.612 328 N N 1.549 120.256 118.700 0.011 0.000 2.504 328 N HA 0.661 5.400 4.740 -0.002 0.000 0.280 328 N C -2.468 173.046 175.510 0.006 0.000 1.052 328 N CA -1.221 51.834 53.050 0.008 0.000 0.887 328 N CB 2.412 40.905 38.487 0.008 0.000 1.323 328 N HN 0.290 nan 8.380 nan 0.000 0.509 329 P HA 0.249 nan 4.420 nan 0.000 0.270 329 P C -2.609 174.692 177.300 0.002 0.000 1.223 329 P CA -0.840 62.262 63.100 0.002 0.000 0.785 329 P CB 0.014 31.714 31.700 0.000 0.000 0.923 330 P HA 0.047 nan 4.420 nan 0.000 0.260 330 P C -2.229 175.067 177.300 -0.006 0.000 1.185 330 P CA -0.277 62.820 63.100 -0.004 0.000 0.763 330 P CB -0.808 30.882 31.700 -0.016 0.000 0.776 331 P HA 0.119 nan 4.420 nan 0.000 0.274 331 P C -0.211 177.076 177.300 -0.021 0.000 1.231 331 P CA -0.138 62.959 63.100 -0.005 0.000 0.790 331 P CB 0.524 32.221 31.700 -0.004 0.000 0.951 332 T N 2.015 116.560 114.554 -0.014 0.000 2.845 332 T HA 0.464 4.813 4.350 -0.002 0.000 0.288 332 T C -0.767 173.866 174.700 -0.113 0.000 0.980 332 T CA -0.411 61.661 62.100 -0.046 0.000 1.071 332 T CB -0.191 68.702 68.868 0.042 0.000 0.941 332 T HN 0.020 nan 8.240 nan 0.000 0.487 333 L N 5.527 126.589 121.223 -0.268 0.000 2.313 333 L HA 0.548 4.887 4.340 -0.002 0.000 0.283 333 L C -0.410 176.091 176.870 -0.615 0.000 1.013 333 L CA -0.465 54.159 54.840 -0.361 0.000 0.816 333 L CB 1.171 43.051 42.059 -0.298 0.000 1.236 333 L HN 0.778 nan 8.230 nan 0.000 0.419 334 H N 0.994 119.908 119.070 -0.259 0.000 2.717 334 H HA 0.553 5.108 4.556 -0.002 0.000 0.366 334 H C -1.372 173.795 175.328 -0.268 0.000 1.132 334 H CA -0.428 55.544 56.048 -0.127 0.000 1.180 334 H CB 1.428 31.160 29.762 -0.049 0.000 1.678 334 H HN 0.470 nan 8.280 nan 0.000 0.537 335 W N 2.658 124.021 121.300 0.104 0.000 2.627 335 W HA 0.660 5.319 4.660 -0.002 0.000 0.339 335 W C -0.953 175.645 176.519 0.132 0.000 1.058 335 W CA -0.639 56.771 57.345 0.108 0.000 1.223 335 W CB 1.249 30.771 29.460 0.105 0.000 1.389 335 W HN 0.217 nan 8.180 nan 0.000 0.541 336 L N 2.413 123.864 121.223 0.381 0.000 2.381 336 L HA 0.399 4.738 4.340 -0.002 0.000 0.268 336 L C -0.487 176.523 176.870 0.233 0.000 0.997 336 L CA -1.121 53.864 54.840 0.242 0.000 0.818 336 L CB 2.223 44.355 42.059 0.122 0.000 1.310 336 L HN 0.467 nan 8.230 nan 0.000 0.416 337 H N 4.811 123.881 119.070 0.001 0.000 2.638 337 H HA 0.216 4.771 4.556 -0.002 0.000 0.303 337 H C -0.486 174.751 175.328 -0.153 0.000 1.034 337 H CA -0.365 55.540 56.048 -0.239 0.000 1.225 337 H CB 0.799 30.449 29.762 -0.187 0.000 1.394 337 H HN 0.729 nan 8.280 nan 0.000 0.477 338 N N 3.911 122.395 118.700 -0.359 0.000 2.758 338 N HA -0.169 4.570 4.740 -0.002 0.000 0.248 338 N C 1.117 176.538 175.510 -0.149 0.000 1.076 338 N CA 1.382 54.254 53.050 -0.297 0.000 0.696 338 N CB -1.441 36.770 38.487 -0.460 0.000 0.979 338 N HN 1.098 nan 8.380 nan 0.000 0.550 339 G N -1.788 106.970 108.800 -0.071 0.000 2.245 339 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.264 339 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.264 339 G C -0.030 174.863 174.900 -0.011 0.000 0.985 339 G CA 0.759 45.842 45.100 -0.029 0.000 0.625 339 G HN 0.455 nan 8.290 nan 0.000 0.536 340 Q N 0.571 120.364 119.800 -0.012 0.000 2.222 340 Q HA 0.485 4.824 4.340 -0.002 0.000 0.252 340 Q C -2.534 173.510 176.000 0.074 0.000 0.926 340 Q CA -2.205 53.609 55.803 0.019 0.000 0.899 340 Q CB 1.240 29.982 28.738 0.007 0.000 1.250 340 Q HN 0.159 nan 8.270 nan 0.000 0.441 341 P HA 0.005 nan 4.420 nan 0.000 0.267 341 P C -0.516 176.862 177.300 0.131 0.000 1.209 341 P CA -0.301 62.863 63.100 0.107 0.000 0.763 341 P CB 0.313 32.057 31.700 0.073 0.000 0.816 342 L N 5.421 126.756 121.223 0.185 0.000 2.410 342 L HA 0.147 4.486 4.340 -0.002 0.000 0.273 342 L C 0.467 177.398 176.870 0.101 0.000 1.144 342 L CA 0.305 55.247 54.840 0.171 0.000 0.863 342 L CB -0.074 42.128 42.059 0.239 0.000 1.140 342 L HN 0.261 nan 8.230 nan 0.000 0.463 343 R N 5.035 125.568 120.500 0.055 0.000 2.210 343 R HA 0.237 4.576 4.340 -0.002 0.000 0.338 343 R C -0.366 175.923 176.300 -0.019 0.000 1.062 343 R CA -0.283 55.828 56.100 0.019 0.000 0.902 343 R CB 0.424 30.726 30.300 0.003 0.000 1.050 343 R HN 0.656 nan 8.270 nan 0.000 0.461 344 E N 1.625 121.810 120.200 -0.025 0.000 2.280 344 E HA 0.452 4.801 4.350 -0.002 0.000 0.261 344 E C -0.255 176.312 176.600 -0.055 0.000 1.088 344 E CA -0.695 55.664 56.400 -0.069 0.000 0.915 344 E CB 1.472 31.127 29.700 -0.075 0.000 1.141 344 E HN 0.427 nan 8.360 nan 0.000 0.433 345 S N -0.007 115.652 115.700 -0.069 0.000 4.006 345 S HA 0.153 4.622 4.470 -0.002 0.000 0.292 345 S C 0.596 175.154 174.600 -0.071 0.000 1.069 345 S CA -0.785 57.380 58.200 -0.060 0.000 1.237 345 S CB 0.334 63.499 63.200 -0.059 0.000 1.706 345 S HN 0.521 nan 8.310 nan 0.000 0.569 346 K N 0.285 120.639 120.400 -0.077 0.000 2.308 346 K HA 0.267 4.586 4.320 -0.002 0.000 0.197 346 K C 1.942 178.511 176.600 -0.053 0.000 1.049 346 K CA 0.511 56.730 56.287 -0.114 0.000 0.991 346 K CB -0.074 32.366 32.500 -0.099 0.000 0.836 346 K HN 0.435 nan 8.250 nan 0.000 0.500 347 I N 0.332 120.878 120.570 -0.040 0.000 2.406 347 I HA 0.040 4.210 4.170 -0.002 0.000 0.249 347 I C 0.002 176.068 176.117 -0.084 0.000 1.122 347 I CA 1.223 62.504 61.300 -0.033 0.000 1.431 347 I CB 0.323 38.292 38.000 -0.052 0.000 1.087 347 I HN -0.111 nan 8.210 nan 0.000 0.424 348 I N 1.734 122.211 120.570 -0.155 0.000 2.382 348 I HA 0.371 4.540 4.170 -0.002 0.000 0.286 348 I C -1.038 174.949 176.117 -0.217 0.000 1.002 348 I CA -0.353 60.712 61.300 -0.393 0.000 1.135 348 I CB 1.137 38.854 38.000 -0.472 0.000 1.288 348 I HN 0.368 nan 8.210 nan 0.000 0.448 349 H N 3.967 122.788 119.070 -0.414 0.000 2.974 349 H HA 0.741 5.296 4.556 -0.001 0.000 0.366 349 H C -1.700 173.442 175.328 -0.309 0.000 1.155 349 H CA -1.174 54.703 56.048 -0.285 0.000 1.186 349 H CB 0.973 30.629 29.762 -0.176 0.000 1.799 349 H HN 0.163 nan 8.280 nan 0.000 0.541 350 V N 2.903 122.693 119.914 -0.208 0.000 2.465 350 V HA 0.272 4.391 4.120 -0.002 0.000 0.279 350 V C -0.210 175.748 176.094 -0.226 0.000 1.045 350 V CA -0.462 61.673 62.300 -0.274 0.000 0.938 350 V CB 1.073 32.768 31.823 -0.213 0.000 0.986 350 V HN 0.764 nan 8.190 nan 0.000 0.467 351 E N 3.344 123.340 120.200 -0.340 0.000 2.210 351 E HA 0.467 4.816 4.350 -0.002 0.000 0.266 351 E C -1.471 174.697 176.600 -0.719 0.000 0.883 351 E CA -0.543 55.642 56.400 -0.359 0.000 0.761 351 E CB 2.207 31.760 29.700 -0.245 0.000 1.156 351 E HN 0.574 nan 8.360 nan 0.000 0.412 352 Y N 1.213 121.291 120.300 -0.369 0.000 2.342 352 Y HA 0.170 4.719 4.550 -0.001 0.000 0.334 352 Y C 0.655 176.227 175.900 -0.547 0.000 1.067 352 Y CA -0.479 57.388 58.100 -0.388 0.000 1.128 352 Y CB 0.891 39.298 38.460 -0.089 0.000 1.200 352 Y HN 0.496 nan 8.280 nan 0.000 0.464 353 Y N 0.172 120.540 120.300 0.112 0.000 2.478 353 Y HA 0.112 4.662 4.550 -0.001 0.000 0.261 353 Y C 0.299 176.246 175.900 0.078 0.000 1.127 353 Y CA -0.163 57.969 58.100 0.053 0.000 1.288 353 Y CB 0.409 38.856 38.460 -0.022 0.000 1.084 353 Y HN 0.577 nan 8.280 nan 0.000 0.530 354 Q N -1.106 118.795 119.800 0.169 0.000 2.574 354 Q HA 0.351 4.690 4.340 -0.002 0.000 0.265 354 Q C -1.790 174.286 176.000 0.128 0.000 0.975 354 Q CA -0.695 55.185 55.803 0.127 0.000 0.923 354 Q CB 1.534 30.336 28.738 0.108 0.000 1.518 354 Q HN 0.145 nan 8.270 nan 0.000 0.401 355 E N 0.641 120.861 120.200 0.033 0.000 2.378 355 E HA 0.826 5.175 4.350 -0.002 0.000 0.265 355 E C -0.187 176.401 176.600 -0.021 0.000 0.932 355 E CA -0.461 55.910 56.400 -0.048 0.000 0.795 355 E CB 2.128 31.698 29.700 -0.217 0.000 1.296 355 E HN 1.024 nan 8.360 nan 0.000 0.438 356 G N 0.812 109.594 108.800 -0.030 0.000 2.337 356 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.197 356 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.197 356 G C 0.451 175.358 174.900 0.012 0.000 1.238 356 G CA -0.037 45.056 45.100 -0.011 0.000 1.119 356 G HN 0.569 nan 8.290 nan 0.000 0.514 357 E N -0.401 119.809 120.200 0.016 0.000 2.130 357 E HA -0.097 4.252 4.350 -0.002 0.000 0.196 357 E C 0.858 177.483 176.600 0.041 0.000 0.998 357 E CA 1.272 57.686 56.400 0.024 0.000 0.806 357 E CB -0.041 29.670 29.700 0.020 0.000 0.738 357 E HN 0.400 nan 8.360 nan 0.000 0.459 358 I N 0.821 121.421 120.570 0.049 0.000 2.355 358 I HA 0.128 4.297 4.170 -0.002 0.000 0.288 358 I C -0.523 175.654 176.117 0.100 0.000 0.999 358 I CA -0.356 60.986 61.300 0.071 0.000 1.163 358 I CB 1.935 39.971 38.000 0.059 0.000 1.316 358 I HN -0.185 nan 8.210 nan 0.000 0.454 359 S N 5.622 121.416 115.700 0.156 0.000 2.433 359 S HA 0.429 4.898 4.470 -0.002 0.000 0.310 359 S C -0.557 174.215 174.600 0.287 0.000 1.097 359 S CA -0.542 57.819 58.200 0.268 0.000 1.103 359 S CB 1.354 64.767 63.200 0.355 0.000 0.992 359 S HN 0.587 nan 8.310 nan 0.000 0.469 360 E N 1.671 121.985 120.200 0.190 0.000 2.293 360 E HA 0.721 5.070 4.350 -0.002 0.000 0.270 360 E C -0.116 176.253 176.600 -0.385 0.000 0.879 360 E CA -0.561 55.784 56.400 -0.092 0.000 0.756 360 E CB 1.670 31.380 29.700 0.016 0.000 1.208 360 E HN 0.787 nan 8.360 nan 0.000 0.428 361 G N 1.015 109.193 108.800 -1.036 0.000 2.336 361 G HA2 0.269 4.228 3.960 -0.002 0.000 0.286 361 G HA3 0.269 4.228 3.960 -0.002 0.000 0.286 361 G C -1.502 172.835 174.900 -0.938 0.000 1.269 361 G CA -0.504 43.999 45.100 -0.996 0.000 0.873 361 G HN 0.628 nan 8.290 nan 0.000 0.494 362 c N -0.477 117.868 118.600 -0.424 0.000 2.547 362 c HA 0.718 5.287 4.570 -0.002 0.000 0.313 362 c C -0.211 173.870 174.090 -0.014 0.000 1.191 362 c CA -0.547 55.742 56.329 -0.066 0.000 1.474 362 c CB 0.796 43.311 42.510 0.009 0.000 2.081 362 c HN 0.856 nan 8.230 nan 0.000 0.476 363 L N 4.482 125.681 121.223 -0.040 0.000 2.260 363 L HA 0.614 4.953 4.340 -0.002 0.000 0.289 363 L C -0.792 175.814 176.870 -0.440 0.000 1.057 363 L CA 0.371 54.926 54.840 -0.474 0.000 0.811 363 L CB 0.054 41.518 42.059 -0.991 0.000 1.184 363 L HN 0.572 nan 8.230 nan 0.000 0.429 364 L N 5.479 126.320 121.223 -0.636 0.000 2.322 364 L HA 0.500 4.839 4.340 -0.002 0.000 0.279 364 L C -1.004 175.423 176.870 -0.738 0.000 1.036 364 L CA -0.386 54.126 54.840 -0.547 0.000 0.807 364 L CB 1.264 42.903 42.059 -0.701 0.000 1.226 364 L HN 0.484 nan 8.230 nan 0.000 0.433 365 F N 1.440 121.285 119.950 -0.175 0.000 2.460 365 F HA 0.311 4.837 4.527 -0.002 0.000 0.341 365 F C 0.167 175.925 175.800 -0.070 0.000 1.130 365 F CA -0.781 57.109 58.000 -0.184 0.000 0.962 365 F CB 1.289 40.095 39.000 -0.323 0.000 1.171 365 F HN 0.347 nan 8.300 nan 0.000 0.436 366 N N 4.288 123.026 118.700 0.062 0.000 2.457 366 N HA 0.236 4.975 4.740 -0.002 0.000 0.250 366 N C -0.656 174.877 175.510 0.038 0.000 0.982 366 N CA -0.394 52.708 53.050 0.087 0.000 0.941 366 N CB 0.386 38.928 38.487 0.092 0.000 1.120 366 N HN 0.563 nan 8.380 nan 0.000 0.505 367 K N 1.417 121.844 120.400 0.045 0.000 3.619 367 K HA -0.114 4.205 4.320 -0.002 0.000 0.275 367 K C -2.331 174.220 176.600 -0.082 0.000 0.993 367 K CA 0.189 56.474 56.287 -0.002 0.000 0.787 367 K CB -1.196 31.309 32.500 0.009 0.000 1.431 367 K HN 0.576 nan 8.250 nan 0.000 0.451 368 P HA 0.049 nan 4.420 nan 0.000 0.274 368 P C 0.262 177.414 177.300 -0.248 0.000 1.246 368 P CA -0.098 62.800 63.100 -0.336 0.000 0.795 368 P CB 1.047 32.243 31.700 -0.839 0.000 1.006 369 T N -3.263 111.153 114.554 -0.230 0.000 2.768 369 T HA 0.242 4.591 4.350 -0.002 0.000 0.268 369 T C 1.585 176.179 174.700 -0.177 0.000 0.969 369 T CA -0.365 61.626 62.100 -0.181 0.000 1.008 369 T CB 0.132 68.878 68.868 -0.203 0.000 1.371 369 T HN 0.595 nan 8.240 nan 0.000 0.587 370 H N -0.904 118.096 119.070 -0.117 0.000 2.495 370 H HA -0.013 4.542 4.556 -0.002 0.000 0.287 370 H C 1.277 176.605 175.328 -0.000 0.000 1.033 370 H CA 0.886 56.878 56.048 -0.094 0.000 1.307 370 H CB -0.504 29.168 29.762 -0.149 0.000 1.401 370 H HN 0.532 nan 8.280 nan 0.000 0.555 371 Y N 2.112 122.211 120.300 -0.335 0.000 2.497 371 Y HA -0.080 4.470 4.550 -0.002 0.000 0.292 371 Y C 1.596 177.503 175.900 0.011 0.000 1.137 371 Y CA 0.857 58.889 58.100 -0.114 0.000 1.285 371 Y CB -0.418 37.922 38.460 -0.201 0.000 0.991 371 Y HN 0.353 nan 8.280 nan 0.000 0.556 372 N N -0.504 118.219 118.700 0.039 0.000 2.467 372 N HA -0.062 4.678 4.740 -0.002 0.000 0.184 372 N C -0.100 175.595 175.510 0.308 0.000 1.106 372 N CA -0.041 52.948 53.050 -0.102 0.000 0.892 372 N CB -0.079 38.019 38.487 -0.647 0.000 0.969 372 N HN 0.111 nan 8.380 nan 0.000 0.454 373 N N 0.787 119.722 118.700 0.392 0.000 2.453 373 N HA 0.361 5.100 4.740 -0.002 0.000 0.253 373 N C 0.831 176.611 175.510 0.451 0.000 1.252 373 N CA 0.864 54.179 53.050 0.441 0.000 0.917 373 N CB 0.847 39.496 38.487 0.271 0.000 1.117 373 N HN 0.300 nan 8.380 nan 0.000 0.442 374 G N 0.727 109.729 108.800 0.337 0.000 2.316 374 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.349 374 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.349 374 G C -1.299 173.681 174.900 0.133 0.000 1.274 374 G CA -0.900 44.295 45.100 0.159 0.000 1.018 374 G HN 0.523 nan 8.290 nan 0.000 0.486 375 N N -0.004 118.684 118.700 -0.019 0.000 2.514 375 N HA 0.524 5.263 4.740 -0.002 0.000 0.277 375 N C -1.225 174.232 175.510 -0.089 0.000 1.126 375 N CA 0.402 53.466 53.050 0.023 0.000 0.978 375 N CB 0.886 39.372 38.487 -0.000 0.000 1.106 375 N HN 0.413 nan 8.380 nan 0.000 0.461 376 Y N 0.024 120.481 120.300 0.261 0.000 2.350 376 Y HA 0.290 4.839 4.550 -0.001 0.000 0.338 376 Y C 0.244 176.327 175.900 0.304 0.000 0.961 376 Y CA -0.566 57.752 58.100 0.363 0.000 1.100 376 Y CB 1.854 40.579 38.460 0.441 0.000 1.179 376 Y HN 0.257 nan 8.280 nan 0.000 0.454 377 T N 4.858 119.628 114.554 0.360 0.000 2.829 377 T HA 0.472 4.821 4.350 -0.002 0.000 0.280 377 T C -1.441 173.269 174.700 0.017 0.000 0.999 377 T CA -0.582 61.618 62.100 0.166 0.000 0.983 377 T CB 1.207 70.125 68.868 0.084 0.000 0.968 377 T HN 0.358 nan 8.240 nan 0.000 0.446 378 L N 4.603 125.697 121.223 -0.214 0.000 2.298 378 L HA 0.649 4.988 4.340 -0.002 0.000 0.284 378 L C -1.238 175.422 176.870 -0.350 0.000 1.013 378 L CA -0.531 53.929 54.840 -0.633 0.000 0.824 378 L CB 0.422 41.925 42.059 -0.927 0.000 1.221 378 L HN 0.615 nan 8.230 nan 0.000 0.418 379 I N 5.152 125.543 120.570 -0.298 0.000 2.336 379 I HA 0.699 4.868 4.170 -0.002 0.000 0.292 379 I C 0.005 176.044 176.117 -0.130 0.000 0.991 379 I CA -0.317 60.900 61.300 -0.138 0.000 1.227 379 I CB 1.688 39.659 38.000 -0.049 0.000 1.366 379 I HN 0.787 nan 8.210 nan 0.000 0.466 380 A N 7.154 129.921 122.820 -0.089 0.000 2.343 380 A HA 0.709 5.028 4.320 -0.002 0.000 0.308 380 A C -0.780 176.795 177.584 -0.015 0.000 1.092 380 A CA -0.638 51.362 52.037 -0.063 0.000 0.751 380 A CB 1.319 20.272 19.000 -0.077 0.000 1.203 380 A HN 0.663 nan 8.150 nan 0.000 0.452 381 K N 1.973 122.381 120.400 0.013 0.000 2.422 381 K HA 0.523 4.842 4.320 -0.002 0.000 0.251 381 K C -1.489 175.120 176.600 0.015 0.000 0.933 381 K CA -0.531 55.765 56.287 0.015 0.000 0.798 381 K CB 1.717 34.230 32.500 0.020 0.000 1.238 381 K HN 0.961 nan 8.250 nan 0.000 0.428 382 N N 2.487 121.192 118.700 0.008 0.000 2.525 382 N HA 0.381 5.120 4.740 -0.002 0.000 0.270 382 N C -2.649 172.863 175.510 0.004 0.000 1.321 382 N CA -1.716 51.338 53.050 0.007 0.000 0.797 382 N CB 1.416 39.906 38.487 0.005 0.000 1.529 382 N HN 0.172 nan 8.380 nan 0.000 0.491 383 P HA -0.034 nan 4.420 nan 0.000 0.222 383 P C 0.773 178.073 177.300 0.001 0.000 1.142 383 P CA 0.980 64.081 63.100 0.002 0.000 0.788 383 P CB 0.219 31.920 31.700 0.002 0.000 0.767 384 L N -3.027 118.197 121.223 0.002 0.000 2.567 384 L HA 0.352 4.691 4.340 -0.002 0.000 0.225 384 L C 1.307 178.177 176.870 0.001 0.000 1.119 384 L CA 0.561 55.401 54.840 0.001 0.000 0.871 384 L CB -0.343 41.717 42.059 0.002 0.000 1.036 384 L HN -0.016 nan 8.230 nan 0.000 0.459 385 G N -1.769 107.031 108.800 0.000 0.000 2.317 385 G HA2 0.448 4.407 3.960 -0.002 0.000 0.293 385 G HA3 0.448 4.407 3.960 -0.002 0.000 0.293 385 G C -1.289 173.609 174.900 -0.003 0.000 1.287 385 G CA 0.018 45.117 45.100 -0.002 0.000 0.850 385 G HN -0.060 nan 8.290 nan 0.000 0.515 386 T N -2.796 111.755 114.554 -0.006 0.000 2.896 386 T HA 0.977 5.326 4.350 -0.002 0.000 0.297 386 T C -0.460 174.233 174.700 -0.012 0.000 1.108 386 T CA 0.162 62.256 62.100 -0.009 0.000 1.004 386 T CB 1.858 70.718 68.868 -0.013 0.000 1.159 386 T HN 2.412 nan 8.240 nan 0.000 0.499 387 A N 2.065 124.874 122.820 -0.019 0.000 2.574 387 A HA 0.836 5.155 4.320 -0.002 0.000 0.297 387 A C -1.202 176.359 177.584 -0.038 0.000 1.062 387 A CA -1.010 51.014 52.037 -0.021 0.000 0.686 387 A CB 1.425 20.415 19.000 -0.016 0.000 1.285 387 A HN 1.271 nan 8.150 nan 0.000 0.403 388 N N 1.383 120.064 118.700 -0.032 0.000 2.324 388 N HA 0.582 5.321 4.740 -0.002 0.000 0.285 388 N C -1.464 174.033 175.510 -0.022 0.000 1.076 388 N CA -0.485 52.540 53.050 -0.042 0.000 0.864 388 N CB 2.291 40.758 38.487 -0.034 0.000 1.632 388 N HN 0.552 nan 8.380 nan 0.000 0.478 389 Q N 0.582 120.367 119.800 -0.024 0.000 2.359 389 Q HA 0.533 4.872 4.340 -0.002 0.000 0.274 389 Q C -1.720 174.306 176.000 0.042 0.000 1.074 389 Q CA -0.242 55.569 55.803 0.014 0.000 0.810 389 Q CB 2.297 31.049 28.738 0.022 0.000 1.342 389 Q HN 0.666 nan 8.270 nan 0.000 0.427 390 T N 3.586 118.180 114.554 0.068 0.000 2.841 390 T HA 0.739 5.088 4.350 -0.002 0.000 0.283 390 T C -0.791 173.985 174.700 0.127 0.000 1.000 390 T CA -0.462 61.701 62.100 0.106 0.000 0.977 390 T CB 0.490 69.405 68.868 0.078 0.000 0.979 390 T HN 0.567 nan 8.240 nan 0.000 0.446 391 I N 0.156 120.840 120.570 0.189 0.000 2.892 391 I HA 0.631 4.800 4.170 -0.002 0.000 0.306 391 I C -0.485 175.754 176.117 0.203 0.000 1.078 391 I CA -1.004 60.403 61.300 0.179 0.000 1.032 391 I CB 1.795 39.905 38.000 0.184 0.000 1.229 391 I HN 0.454 nan 8.210 nan 0.000 0.435 392 N N 2.191 120.980 118.700 0.148 0.000 2.419 392 N HA 0.535 5.274 4.740 -0.002 0.000 0.277 392 N C -0.762 174.825 175.510 0.129 0.000 1.006 392 N CA -0.357 52.782 53.050 0.148 0.000 0.923 392 N CB 1.719 40.261 38.487 0.091 0.000 1.140 392 N HN 1.076 nan 8.380 nan 0.000 0.488 393 G N 2.236 111.150 108.800 0.191 0.000 2.417 393 G HA2 0.193 4.152 3.960 -0.002 0.000 0.320 393 G HA3 0.193 4.152 3.960 -0.002 0.000 0.320 393 G C -1.163 173.660 174.900 -0.128 0.000 1.204 393 G CA -0.357 44.701 45.100 -0.070 0.000 0.923 393 G HN 0.724 nan 8.290 nan 0.000 0.466 394 H N 3.166 121.995 119.070 -0.401 0.000 2.587 394 H HA 0.384 4.939 4.556 -0.001 0.000 0.325 394 H C -0.568 174.520 175.328 -0.401 0.000 1.012 394 H CA -0.561 55.351 56.048 -0.227 0.000 1.213 394 H CB 1.254 30.960 29.762 -0.093 0.000 1.431 394 H HN 0.388 nan 8.280 nan 0.000 0.492 395 F N 3.476 123.194 119.950 -0.387 0.000 2.480 395 F HA 0.288 4.815 4.527 -0.001 0.000 0.280 395 F C 0.431 176.036 175.800 -0.325 0.000 1.002 395 F CA 0.190 57.996 58.000 -0.322 0.000 1.325 395 F CB 0.701 39.449 39.000 -0.420 0.000 1.134 395 F HN 0.248 nan 8.300 nan 0.000 0.646 396 L N 0.156 121.250 121.223 -0.215 0.000 2.359 396 L HA 0.329 4.669 4.340 -0.002 0.000 0.256 396 L C -0.479 176.297 176.870 -0.158 0.000 1.026 396 L CA -1.356 53.400 54.840 -0.139 0.000 0.828 396 L CB 1.830 43.886 42.059 -0.006 0.000 1.406 396 L HN -0.198 nan 8.230 nan 0.000 0.413 397 K N 1.865 122.268 120.400 0.004 0.000 2.448 397 K HA 0.021 4.340 4.320 -0.002 0.000 0.278 397 K C -0.538 176.064 176.600 0.002 0.000 1.009 397 K CA 0.006 56.338 56.287 0.075 0.000 0.995 397 K CB 1.162 33.711 32.500 0.081 0.000 0.917 397 K HN 0.451 nan 8.250 nan 0.000 0.481 398 E N 4.894 125.094 120.200 -0.000 0.000 2.223 398 E HA 0.253 4.602 4.350 -0.002 0.000 0.282 398 E C -2.285 174.213 176.600 -0.169 0.000 1.046 398 E CA -2.052 54.260 56.400 -0.147 0.000 0.857 398 E CB 0.677 30.359 29.700 -0.031 0.000 1.055 398 E HN 0.416 nan 8.360 nan 0.000 0.409 399 P HA 0.035 nan 4.420 nan 0.000 0.271 399 P C -0.648 176.625 177.300 -0.046 0.000 1.218 399 P CA -0.287 62.717 63.100 -0.160 0.000 0.780 399 P CB 0.292 31.851 31.700 -0.234 0.000 0.901 400 F N 3.663 123.559 119.950 -0.090 0.000 2.553 400 F HA 0.199 4.725 4.527 -0.002 0.000 0.356 400 F C -1.679 174.089 175.800 -0.053 0.000 1.142 400 F CA -1.743 56.223 58.000 -0.057 0.000 1.322 400 F CB -0.589 38.389 39.000 -0.037 0.000 1.126 400 F HN 0.300 nan 8.300 nan 0.000 0.599 401 P HA 0.045 nan 4.420 nan 0.000 0.268 401 P C 0.416 177.551 177.300 -0.275 0.000 1.205 401 P CA -0.037 62.784 63.100 -0.465 0.000 0.771 401 P CB 0.729 32.112 31.700 -0.529 0.000 0.858 402 V N -1.363 118.477 119.914 -0.123 0.000 3.052 402 V HA 0.113 4.232 4.120 -0.002 0.000 0.254 402 V C 0.249 176.322 176.094 -0.035 0.000 1.100 402 V CA 1.006 63.282 62.300 -0.040 0.000 1.112 402 V CB -0.509 31.305 31.823 -0.015 0.000 0.738 402 V HN 0.260 nan 8.190 nan 0.000 0.469 403 D N 0.813 121.176 120.400 -0.062 0.000 2.198 403 D HA 0.384 5.023 4.640 -0.002 0.000 0.247 403 D C 0.255 176.521 176.300 -0.057 0.000 1.010 403 D CA -0.516 53.458 54.000 -0.043 0.000 0.880 403 D CB 1.178 41.958 40.800 -0.033 0.000 1.209 403 D HN 0.258 nan 8.370 nan 0.000 0.451 404 E N 0.000 120.182 120.200 -0.029 0.000 2.725 404 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 404 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 404 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 404 E HN 0.000 nan 8.360 nan 0.000 0.440