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 2wb3_1_A DATA FIRST_RESID 234 DATA SEQUENCE TNAVNIVMRQ PTTPNFSSAL NITSANEGGS AMQIRGVEKA LGTLKITHEN DATA SEQUENCE PSVDKEYDEN AAALSIDIVK KQKGGKGTAA QGIYINSTSG TAGKMLRIRN DATA SEQUENCE KNKDKFYVGP DGDFWSCASS IVDGNLTVKD PTSGKHAATK DYVDEKIAEL DATA SEQUENCE KKLIL 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 234 T HA 0.000 nan 4.350 nan 0.000 0.228 234 T C 0.000 174.702 174.700 0.003 0.000 1.109 234 T CA 0.000 62.102 62.100 0.002 0.000 1.349 234 T CB 0.000 68.869 68.868 0.002 0.000 0.612 235 N N 1.374 120.076 118.700 0.003 0.000 2.508 235 N HA 0.576 5.316 4.740 0.000 0.000 0.264 235 N C 1.237 176.750 175.510 0.004 0.000 1.216 235 N CA 0.215 53.267 53.050 0.004 0.000 0.943 235 N CB 1.016 39.506 38.487 0.005 0.000 1.113 235 N HN 0.485 nan 8.380 nan 0.000 0.447 236 A N 1.762 124.584 122.820 0.005 0.000 1.877 236 A HA -0.013 4.308 4.320 0.000 0.000 0.216 236 A C 0.595 178.182 177.584 0.005 0.000 1.186 236 A CA 1.122 53.162 52.037 0.005 0.000 0.620 236 A CB 0.045 19.048 19.000 0.005 0.000 0.822 236 A HN 0.418 nan 8.150 nan 0.000 0.443 237 V N 0.314 120.231 119.914 0.006 0.000 2.531 237 V HA 0.339 4.460 4.120 0.000 0.000 0.301 237 V C -1.183 174.914 176.094 0.006 0.000 1.034 237 V CA -0.691 61.613 62.300 0.006 0.000 0.865 237 V CB 1.433 33.260 31.823 0.007 0.000 0.995 237 V HN 0.486 nan 8.190 nan 0.000 0.424 238 N N 3.900 122.603 118.700 0.006 0.000 2.399 238 N HA 0.700 5.440 4.740 0.000 0.000 0.280 238 N C -1.192 174.322 175.510 0.006 0.000 1.008 238 N CA -0.469 52.584 53.050 0.006 0.000 0.894 238 N CB 2.016 40.505 38.487 0.004 0.000 1.273 238 N HN 0.587 nan 8.380 nan 0.000 0.486 239 I N 2.229 122.803 120.570 0.007 0.000 2.404 239 I HA 0.439 4.610 4.170 0.000 0.000 0.293 239 I C -0.729 175.392 176.117 0.007 0.000 0.992 239 I CA -0.914 60.391 61.300 0.008 0.000 1.149 239 I CB 1.660 39.666 38.000 0.010 0.000 1.315 239 I HN 0.099 nan 8.210 nan 0.000 0.446 240 V N 6.836 126.753 119.914 0.006 0.000 2.525 240 V HA 0.370 4.490 4.120 0.000 0.000 0.299 240 V C -0.311 175.786 176.094 0.005 0.000 1.034 240 V CA -0.573 61.730 62.300 0.004 0.000 0.863 240 V CB 1.828 33.652 31.823 0.002 0.000 0.999 240 V HN 0.733 nan 8.190 nan 0.000 0.423 241 M N 5.949 125.552 119.600 0.005 0.000 2.061 241 M HA 0.535 5.015 4.480 0.000 0.000 0.346 241 M C 0.156 176.456 176.300 0.000 0.000 1.112 241 M CA -0.238 55.065 55.300 0.005 0.000 1.021 241 M CB 0.391 32.997 32.600 0.010 0.000 1.530 241 M HN 0.593 nan 8.290 nan 0.000 0.437 242 R N 2.395 122.894 120.500 -0.001 0.000 2.707 242 R HA 0.105 4.445 4.340 0.000 0.000 0.270 242 R C -0.121 176.175 176.300 -0.007 0.000 1.083 242 R CA -0.418 55.679 56.100 -0.005 0.000 1.182 242 R CB 0.418 30.715 30.300 -0.005 0.000 1.084 242 R HN 0.664 nan 8.270 nan 0.000 0.528 243 Q N 3.069 122.863 119.800 -0.011 0.000 2.244 243 Q HA 0.049 4.389 4.340 0.000 0.000 0.278 243 Q C -1.857 174.135 176.000 -0.013 0.000 1.093 243 Q CA -1.154 54.641 55.803 -0.014 0.000 0.916 243 Q CB 0.528 29.256 28.738 -0.017 0.000 1.159 243 Q HN 0.282 nan 8.270 nan 0.000 0.384 244 P HA 0.052 nan 4.420 nan 0.000 0.276 244 P C 0.309 177.598 177.300 -0.018 0.000 1.261 244 P CA -0.258 62.832 63.100 -0.016 0.000 0.800 244 P CB 1.012 32.700 31.700 -0.020 0.000 1.066 245 T N -3.032 111.512 114.554 -0.017 0.000 2.821 245 T HA -0.029 4.321 4.350 0.000 0.000 0.267 245 T C 0.921 175.609 174.700 -0.020 0.000 1.046 245 T CA 1.236 63.326 62.100 -0.016 0.000 1.139 245 T CB -0.676 68.185 68.868 -0.013 0.000 0.871 245 T HN 0.578 nan 8.240 nan 0.000 0.454 246 T N 2.553 117.092 114.554 -0.026 0.000 2.824 246 T HA 0.576 4.926 4.350 0.000 0.000 0.282 246 T C -3.070 171.598 174.700 -0.054 0.000 0.993 246 T CA -2.163 59.916 62.100 -0.035 0.000 0.967 246 T CB 1.359 70.207 68.868 -0.034 0.000 0.960 246 T HN -0.028 nan 8.240 nan 0.000 0.441 247 P HA 0.324 nan 4.420 nan 0.000 0.269 247 P C -0.870 176.324 177.300 -0.176 0.000 1.215 247 P CA -0.139 62.901 63.100 -0.100 0.000 0.780 247 P CB 0.464 32.106 31.700 -0.097 0.000 0.898 248 N N -0.563 118.013 118.700 -0.207 0.000 3.204 248 N HA 0.343 5.083 4.740 0.000 0.000 0.285 248 N C -0.674 174.653 175.510 -0.306 0.000 1.536 248 N CA -0.714 52.168 53.050 -0.280 0.000 0.832 248 N CB 0.033 38.459 38.487 -0.101 0.000 1.645 248 N HN -0.000 nan 8.380 nan 0.000 0.586 249 F N 0.030 119.988 119.950 0.012 0.000 2.773 249 F HA 0.273 4.800 4.527 0.000 0.000 0.304 249 F C 1.170 176.977 175.800 0.012 0.000 1.129 249 F CA -0.272 57.735 58.000 0.012 0.000 1.378 249 F CB -0.518 38.487 39.000 0.008 0.000 1.095 249 F HN 0.542 nan 8.300 nan 0.000 0.565 250 S N -0.736 115.044 115.700 0.133 0.000 2.580 250 S HA 0.441 4.912 4.470 0.000 0.000 0.274 250 S C 0.293 174.937 174.600 0.073 0.000 1.329 250 S CA -0.630 57.627 58.200 0.095 0.000 1.036 250 S CB 1.236 64.472 63.200 0.060 0.000 0.919 250 S HN 0.017 nan 8.310 nan 0.000 0.515 251 S N 1.245 116.982 115.700 0.062 0.000 2.593 251 S HA 0.678 5.149 4.470 0.000 0.000 0.297 251 S C 1.325 175.946 174.600 0.036 0.000 1.112 251 S CA -0.341 57.889 58.200 0.051 0.000 1.043 251 S CB 1.468 64.698 63.200 0.050 0.000 1.054 251 S HN 1.008 nan 8.310 nan 0.000 0.516 252 A N 1.276 124.114 122.820 0.030 0.000 1.902 252 A HA 0.105 4.425 4.320 0.000 0.000 0.217 252 A C 0.487 178.083 177.584 0.022 0.000 1.181 252 A CA 1.404 53.454 52.037 0.022 0.000 0.623 252 A CB -0.266 18.746 19.000 0.019 0.000 0.818 252 A HN 0.544 nan 8.150 nan 0.000 0.443 253 L N -0.679 120.559 121.223 0.024 0.000 2.470 253 L HA 0.611 4.951 4.340 0.000 0.000 0.268 253 L C -1.310 175.574 176.870 0.023 0.000 0.964 253 L CA -0.608 54.244 54.840 0.021 0.000 0.839 253 L CB 1.852 43.922 42.059 0.019 0.000 1.276 253 L HN 0.251 nan 8.230 nan 0.000 0.403 254 N N 5.003 123.715 118.700 0.020 0.000 2.399 254 N HA 0.663 5.403 4.740 0.000 0.000 0.284 254 N C -1.729 173.790 175.510 0.014 0.000 1.025 254 N CA -0.353 52.708 53.050 0.019 0.000 0.885 254 N CB 1.383 39.882 38.487 0.020 0.000 1.339 254 N HN 0.589 nan 8.380 nan 0.000 0.487 255 I N 2.175 122.752 120.570 0.012 0.000 2.509 255 I HA 0.425 4.595 4.170 0.000 0.000 0.293 255 I C -0.499 175.622 176.117 0.006 0.000 1.020 255 I CA -0.659 60.647 61.300 0.009 0.000 1.088 255 I CB 2.220 40.226 38.000 0.010 0.000 1.267 255 I HN 0.425 nan 8.210 nan 0.000 0.430 256 T N 3.054 117.611 114.554 0.004 0.000 2.886 256 T HA 0.383 4.733 4.350 0.000 0.000 0.292 256 T C -0.657 174.043 174.700 0.000 0.000 1.012 256 T CA -0.684 61.417 62.100 0.001 0.000 0.982 256 T CB 1.931 70.799 68.868 0.000 0.000 1.018 256 T HN 0.514 nan 8.240 nan 0.000 0.451 257 S N 0.693 116.392 115.700 -0.001 0.000 2.521 257 S HA 0.651 5.122 4.470 0.000 0.000 0.295 257 S C 0.393 174.990 174.600 -0.004 0.000 1.098 257 S CA -0.550 57.649 58.200 -0.002 0.000 0.999 257 S CB 1.071 64.270 63.200 -0.003 0.000 1.034 257 S HN 0.866 nan 8.310 nan 0.000 0.483 258 A N 3.795 126.612 122.820 -0.004 0.000 2.460 258 A HA 0.327 4.648 4.320 0.000 0.000 0.258 258 A C 0.391 177.971 177.584 -0.006 0.000 1.300 258 A CA -0.292 51.742 52.037 -0.005 0.000 0.913 258 A CB -0.586 18.411 19.000 -0.005 0.000 1.031 258 A HN 0.671 nan 8.150 nan 0.000 0.512 259 N N 1.151 119.847 118.700 -0.006 0.000 2.462 259 N HA 0.127 4.867 4.740 0.000 0.000 0.242 259 N C 0.777 176.281 175.510 -0.009 0.000 1.010 259 N CA -0.070 52.976 53.050 -0.007 0.000 0.939 259 N CB 0.814 39.297 38.487 -0.006 0.000 1.127 259 N HN 0.498 nan 8.380 nan 0.000 0.509 260 E N 1.423 121.617 120.200 -0.010 0.000 2.478 260 E HA -0.016 4.334 4.350 0.000 0.000 0.198 260 E C 1.054 177.645 176.600 -0.015 0.000 1.046 260 E CA 0.558 56.951 56.400 -0.013 0.000 0.870 260 E CB 0.012 29.705 29.700 -0.013 0.000 0.818 260 E HN 0.602 nan 8.360 nan 0.000 0.527 261 G N 0.666 109.458 108.800 -0.013 0.000 2.939 261 G HA2 0.283 4.243 3.960 0.000 0.000 0.210 261 G HA3 0.283 4.243 3.960 0.000 0.000 0.210 261 G C 0.368 175.259 174.900 -0.015 0.000 1.160 261 G CA 0.163 45.255 45.100 -0.014 0.000 0.770 261 G HN 0.370 nan 8.290 nan 0.000 0.543 262 G N -0.664 108.128 108.800 -0.013 0.000 2.696 262 G HA2 0.446 4.406 3.960 0.000 0.000 0.295 262 G HA3 0.446 4.406 3.960 0.000 0.000 0.295 262 G C -0.686 174.207 174.900 -0.012 0.000 1.398 262 G CA -0.389 44.704 45.100 -0.013 0.000 0.920 262 G HN 0.059 nan 8.290 nan 0.000 0.492 263 S N 0.030 115.722 115.700 -0.012 0.000 2.546 263 S HA 0.301 4.771 4.470 0.000 0.000 0.290 263 S C 1.718 176.315 174.600 -0.004 0.000 1.290 263 S CA 0.245 58.440 58.200 -0.009 0.000 1.069 263 S CB 1.350 64.546 63.200 -0.006 0.000 0.846 263 S HN 1.132 nan 8.310 nan 0.000 0.495 264 A N 3.682 126.501 122.820 -0.003 0.000 1.933 264 A HA 0.074 4.395 4.320 0.000 0.000 0.218 264 A C 0.815 178.401 177.584 0.003 0.000 1.175 264 A CA 1.105 53.142 52.037 -0.000 0.000 0.628 264 A CB -0.130 18.870 19.000 0.000 0.000 0.814 264 A HN 0.777 nan 8.150 nan 0.000 0.444 265 M N -1.132 118.471 119.600 0.004 0.000 2.484 265 M HA 0.464 4.944 4.480 0.000 0.000 0.289 265 M C -2.116 174.189 176.300 0.009 0.000 1.206 265 M CA -0.440 54.864 55.300 0.007 0.000 0.892 265 M CB 1.989 34.595 32.600 0.010 0.000 1.712 265 M HN 0.258 nan 8.290 nan 0.000 0.462 266 Q N 3.713 123.518 119.800 0.010 0.000 2.359 266 Q HA 0.689 5.029 4.340 0.000 0.000 0.274 266 Q C -1.684 174.324 176.000 0.013 0.000 1.074 266 Q CA -0.712 55.097 55.803 0.012 0.000 0.810 266 Q CB 3.316 32.059 28.738 0.009 0.000 1.342 266 Q HN 0.706 nan 8.270 nan 0.000 0.427 267 I N 1.351 121.931 120.570 0.016 0.000 2.545 267 I HA 0.576 4.746 4.170 0.000 0.000 0.292 267 I C -0.673 175.455 176.117 0.017 0.000 1.040 267 I CA -0.713 60.597 61.300 0.016 0.000 1.068 267 I CB 2.181 40.192 38.000 0.018 0.000 1.251 267 I HN 0.350 nan 8.210 nan 0.000 0.424 268 R N 3.658 124.168 120.500 0.015 0.000 2.574 268 R HA 0.780 5.120 4.340 0.000 0.000 0.288 268 R C -1.139 175.169 176.300 0.013 0.000 1.004 268 R CA -0.455 55.654 56.100 0.015 0.000 0.895 268 R CB 2.244 32.553 30.300 0.014 0.000 1.191 268 R HN 0.901 nan 8.270 nan 0.000 0.444 269 G N 0.676 109.484 108.800 0.013 0.000 2.680 269 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 269 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 269 G C -0.639 174.267 174.900 0.010 0.000 1.355 269 G CA -0.487 44.620 45.100 0.011 0.000 0.903 269 G HN 0.471 nan 8.290 nan 0.000 0.474 270 V N -1.891 118.028 119.914 0.008 0.000 2.778 270 V HA 0.421 4.542 4.120 0.000 0.000 0.356 270 V C -0.336 175.761 176.094 0.006 0.000 1.283 270 V CA -0.828 61.476 62.300 0.007 0.000 1.247 270 V CB -0.223 31.604 31.823 0.006 0.000 1.408 270 V HN 0.421 nan 8.190 nan 0.000 0.620 271 E N 1.451 121.655 120.200 0.007 0.000 2.384 271 E HA 0.186 4.536 4.350 0.000 0.000 0.266 271 E C 1.090 177.692 176.600 0.003 0.000 1.012 271 E CA 0.143 56.546 56.400 0.006 0.000 0.901 271 E CB 1.457 31.162 29.700 0.007 0.000 0.967 271 E HN 0.545 nan 8.360 nan 0.000 0.435 272 K N 2.097 122.498 120.400 0.002 0.000 2.116 272 K HA 0.036 4.356 4.320 0.000 0.000 0.203 272 K C 0.501 177.100 176.600 -0.001 0.000 1.052 272 K CA 1.220 57.506 56.287 -0.001 0.000 0.952 272 K CB 0.223 32.722 32.500 -0.001 0.000 0.729 272 K HN 0.450 nan 8.250 nan 0.000 0.446 273 A N 0.743 123.563 122.820 0.000 0.000 2.524 273 A HA 0.353 4.673 4.320 0.000 0.000 0.267 273 A C -0.624 176.962 177.584 0.003 0.000 0.881 273 A CA -0.619 51.418 52.037 -0.000 0.000 1.077 273 A CB 0.307 19.306 19.000 -0.002 0.000 1.220 273 A HN 0.136 nan 8.150 nan 0.000 0.488 274 L N -1.238 119.989 121.223 0.006 0.000 2.322 274 L HA 0.750 5.090 4.340 0.000 0.000 0.252 274 L C 0.717 177.595 176.870 0.012 0.000 1.055 274 L CA -1.209 53.637 54.840 0.010 0.000 0.849 274 L CB 1.735 43.800 42.059 0.010 0.000 1.446 274 L HN 0.275 nan 8.230 nan 0.000 0.416 275 G N -0.681 108.128 108.800 0.016 0.000 2.432 275 G HA2 0.321 4.281 3.960 0.000 0.000 0.257 275 G HA3 0.321 4.281 3.960 0.000 0.000 0.257 275 G C 0.601 175.512 174.900 0.018 0.000 1.238 275 G CA -0.128 44.983 45.100 0.019 0.000 0.838 275 G HN 0.661 nan 8.290 nan 0.000 0.547 276 T N 1.100 115.665 114.554 0.018 0.000 2.746 276 T HA -0.136 4.214 4.350 0.000 0.000 0.267 276 T C 0.733 175.444 174.700 0.019 0.000 1.039 276 T CA 0.993 63.104 62.100 0.018 0.000 1.142 276 T CB -0.171 68.708 68.868 0.019 0.000 0.866 276 T HN 0.251 nan 8.240 nan 0.000 0.444 277 L N 1.032 122.268 121.223 0.023 0.000 2.341 277 L HA 0.705 5.045 4.340 0.000 0.000 0.278 277 L C -0.842 176.043 176.870 0.026 0.000 1.005 277 L CA -1.035 53.820 54.840 0.024 0.000 0.818 277 L CB 1.716 43.791 42.059 0.026 0.000 1.259 277 L HN -0.247 nan 8.230 nan 0.000 0.418 278 K N 5.294 125.710 120.400 0.025 0.000 2.323 278 K HA 0.683 5.003 4.320 0.000 0.000 0.259 278 K C -1.620 174.999 176.600 0.031 0.000 0.947 278 K CA -0.287 56.017 56.287 0.028 0.000 0.819 278 K CB 0.976 33.491 32.500 0.024 0.000 1.109 278 K HN 0.653 nan 8.250 nan 0.000 0.429 279 I N 3.577 124.170 120.570 0.038 0.000 2.406 279 I HA 0.318 4.488 4.170 0.000 0.000 0.290 279 I C -0.547 175.602 176.117 0.054 0.000 0.999 279 I CA -0.765 60.562 61.300 0.046 0.000 1.124 279 I CB 2.319 40.349 38.000 0.051 0.000 1.289 279 I HN 0.531 nan 8.210 nan 0.000 0.441 280 T N 4.250 118.835 114.554 0.052 0.000 2.779 280 T HA 0.272 4.622 4.350 0.000 0.000 0.280 280 T C -0.607 174.137 174.700 0.074 0.000 0.987 280 T CA -0.397 61.737 62.100 0.057 0.000 0.966 280 T CB 0.712 69.597 68.868 0.028 0.000 0.933 280 T HN 0.408 nan 8.240 nan 0.000 0.442 281 H N 2.760 121.844 119.070 0.024 0.000 2.459 281 H HA 0.406 4.963 4.556 0.001 0.000 0.332 281 H C -0.795 174.550 175.328 0.028 0.000 1.094 281 H CA -0.346 55.719 56.048 0.027 0.000 1.224 281 H CB 1.223 31.002 29.762 0.029 0.000 1.449 281 H HN 0.636 nan 8.280 nan 0.000 0.484 282 E N 4.574 124.431 120.200 -0.572 0.000 2.176 282 E HA 0.083 4.434 4.350 0.000 0.000 0.267 282 E C -0.549 175.807 176.600 -0.406 0.000 0.893 282 E CA -1.007 55.203 56.400 -0.316 0.000 0.761 282 E CB 0.964 30.558 29.700 -0.178 0.000 1.133 282 E HN 0.577 nan 8.360 nan 0.000 0.409 283 N N 5.494 124.149 118.700 -0.075 0.000 2.365 283 N HA -0.043 4.697 4.740 0.000 0.000 0.265 283 N C -1.590 173.908 175.510 -0.019 0.000 1.288 283 N CA -1.000 52.090 53.050 0.067 0.000 0.869 283 N CB 0.926 39.478 38.487 0.108 0.000 1.071 283 N HN 0.419 nan 8.380 nan 0.000 0.480 284 P HA -0.027 nan 4.420 nan 0.000 0.233 284 P C 0.028 177.245 177.300 -0.140 0.000 1.167 284 P CA 0.513 63.590 63.100 -0.037 0.000 0.770 284 P CB 0.431 32.158 31.700 0.047 0.000 0.837 285 S N -0.489 115.094 115.700 -0.195 0.000 2.600 285 S HA 0.331 4.801 4.470 0.000 0.000 0.300 285 S C 1.071 175.575 174.600 -0.160 0.000 1.087 285 S CA -0.559 57.436 58.200 -0.341 0.000 0.965 285 S CB 1.659 64.346 63.200 -0.854 0.000 1.089 285 S HN -0.139 nan 8.310 nan 0.000 0.496 286 V N 0.201 120.033 119.914 -0.138 0.000 2.759 286 V HA 0.111 4.231 4.120 0.000 0.000 0.256 286 V C 0.780 176.851 176.094 -0.038 0.000 1.080 286 V CA 1.356 63.616 62.300 -0.068 0.000 1.101 286 V CB -0.957 30.832 31.823 -0.056 0.000 0.698 286 V HN 0.824 nan 8.190 nan 0.000 0.477 287 D N 1.993 122.362 120.400 -0.052 0.000 2.401 287 D HA 0.029 4.669 4.640 0.000 0.000 0.254 287 D C 1.337 177.681 176.300 0.073 0.000 1.192 287 D CA 0.130 54.141 54.000 0.018 0.000 0.885 287 D CB 1.285 42.110 40.800 0.042 0.000 1.147 287 D HN 0.677 nan 8.370 nan 0.000 0.478 288 K N 2.468 122.905 120.400 0.062 0.000 2.504 288 K HA -0.021 4.299 4.320 0.000 0.000 0.195 288 K C 0.568 177.217 176.600 0.083 0.000 1.036 288 K CA 0.929 57.256 56.287 0.067 0.000 0.984 288 K CB 0.208 32.735 32.500 0.044 0.000 0.788 288 K HN 0.409 nan 8.250 nan 0.000 0.488 289 E N -0.454 119.806 120.200 0.100 0.000 2.526 289 E HA -0.018 4.333 4.350 0.000 0.000 0.208 289 E C 0.692 177.359 176.600 0.112 0.000 0.997 289 E CA -0.257 56.193 56.400 0.083 0.000 0.961 289 E CB 0.026 29.759 29.700 0.055 0.000 1.030 289 E HN 0.266 nan 8.360 nan 0.000 0.483 290 Y N 3.144 123.456 120.300 0.021 0.000 2.207 290 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 290 Y C 1.442 177.361 175.900 0.031 0.000 1.156 290 Y CA 2.054 60.168 58.100 0.023 0.000 1.182 290 Y CB 0.270 38.746 38.460 0.026 0.000 0.979 290 Y HN 0.032 nan 8.280 nan 0.000 0.521 291 D N -0.410 120.084 120.400 0.157 0.000 2.491 291 D HA -0.043 4.597 4.640 0.000 0.000 0.228 291 D C 1.126 177.423 176.300 -0.005 0.000 1.183 291 D CA 0.392 54.444 54.000 0.088 0.000 0.827 291 D CB -1.004 39.947 40.800 0.252 0.000 0.989 291 D HN 0.724 nan 8.370 nan 0.000 0.494 292 E N 0.632 120.818 120.200 -0.023 0.000 2.265 292 E HA -0.234 4.116 4.350 0.000 0.000 0.196 292 E C 0.618 177.183 176.600 -0.057 0.000 0.996 292 E CA 0.941 57.321 56.400 -0.034 0.000 0.832 292 E CB -0.542 29.142 29.700 -0.027 0.000 0.756 292 E HN 0.267 nan 8.360 nan 0.000 0.491 293 N N 0.517 119.176 118.700 -0.069 0.000 2.336 293 N HA 0.171 4.911 4.740 0.000 0.000 0.189 293 N C -0.053 175.410 175.510 -0.077 0.000 1.113 293 N CA 0.194 53.205 53.050 -0.065 0.000 0.858 293 N CB 0.696 39.150 38.487 -0.056 0.000 0.970 293 N HN 0.243 nan 8.380 nan 0.000 0.471 294 A N 0.574 123.327 122.820 -0.113 0.000 2.272 294 A HA 0.835 5.155 4.320 0.000 0.000 0.275 294 A C -0.077 177.362 177.584 -0.242 0.000 1.096 294 A CA -0.299 51.632 52.037 -0.176 0.000 0.822 294 A CB 0.609 19.442 19.000 -0.278 0.000 1.088 294 A HN 0.172 nan 8.150 nan 0.000 0.495 295 A N -1.541 121.127 122.820 -0.254 0.000 2.606 295 A HA 0.683 5.003 4.320 0.000 0.000 0.293 295 A C 0.564 178.068 177.584 -0.132 0.000 1.082 295 A CA 0.125 52.052 52.037 -0.184 0.000 0.685 295 A CB 0.530 19.480 19.000 -0.083 0.000 1.284 295 A HN 2.049 nan 8.150 nan 0.000 0.408 296 A N 0.215 123.005 122.820 -0.051 0.000 1.897 296 A HA 0.372 4.692 4.320 0.000 0.000 0.215 296 A C 0.680 178.287 177.584 0.038 0.000 1.181 296 A CA 1.870 53.936 52.037 0.049 0.000 0.620 296 A CB -0.302 18.736 19.000 0.063 0.000 0.821 296 A HN 1.660 nan 8.150 nan 0.000 0.443 297 L N -0.672 120.559 121.223 0.014 0.000 2.381 297 L HA 0.648 4.988 4.340 0.000 0.000 0.274 297 L C -0.547 176.325 176.870 0.004 0.000 0.988 297 L CA -0.204 54.646 54.840 0.017 0.000 0.824 297 L CB 2.015 44.087 42.059 0.020 0.000 1.263 297 L HN 0.007 nan 8.230 nan 0.000 0.410 298 S N 5.722 121.426 115.700 0.007 0.000 2.502 298 S HA 0.780 5.250 4.470 0.000 0.000 0.304 298 S C -0.825 173.776 174.600 0.002 0.000 1.097 298 S CA -0.538 57.661 58.200 -0.001 0.000 1.045 298 S CB 0.694 63.893 63.200 -0.001 0.000 1.019 298 S HN 0.578 nan 8.310 nan 0.000 0.481 299 I N 3.561 124.130 120.570 -0.002 0.000 2.465 299 I HA 0.432 4.602 4.170 0.000 0.000 0.291 299 I C -0.975 175.139 176.117 -0.005 0.000 1.014 299 I CA -0.642 60.658 61.300 0.001 0.000 1.093 299 I CB 2.062 40.065 38.000 0.005 0.000 1.267 299 I HN 0.557 nan 8.210 nan 0.000 0.431 300 D N 6.573 126.970 120.400 -0.005 0.000 2.481 300 D HA 0.587 5.227 4.640 0.000 0.000 0.244 300 D C -1.011 175.285 176.300 -0.007 0.000 1.057 300 D CA -0.281 53.714 54.000 -0.009 0.000 0.848 300 D CB 2.031 42.823 40.800 -0.014 0.000 1.388 300 D HN 0.271 nan 8.370 nan 0.000 0.475 301 I N 3.536 124.101 120.570 -0.008 0.000 2.420 301 I HA 0.312 4.482 4.170 0.000 0.000 0.282 301 I C -0.229 175.882 176.117 -0.009 0.000 1.019 301 I CA -0.962 60.335 61.300 -0.006 0.000 1.130 301 I CB 1.478 39.476 38.000 -0.003 0.000 1.262 301 I HN 0.151 nan 8.210 nan 0.000 0.454 302 V N 3.109 123.016 119.914 -0.011 0.000 2.960 302 V HA 0.628 4.748 4.120 0.000 0.000 0.315 302 V C -0.159 175.928 176.094 -0.012 0.000 1.087 302 V CA -1.000 61.293 62.300 -0.013 0.000 0.982 302 V CB 1.802 33.615 31.823 -0.015 0.000 1.039 302 V HN 0.744 nan 8.190 nan 0.000 0.437 303 K N 1.370 121.762 120.400 -0.012 0.000 2.149 303 K HA 0.313 4.634 4.320 0.000 0.000 0.245 303 K C -0.027 176.566 176.600 -0.012 0.000 1.024 303 K CA -0.670 55.610 56.287 -0.011 0.000 0.899 303 K CB 0.695 33.188 32.500 -0.011 0.000 1.038 303 K HN 0.774 nan 8.250 nan 0.000 0.496 304 K N 1.096 121.489 120.400 -0.011 0.000 2.484 304 K HA -0.120 4.200 4.320 0.000 0.000 0.280 304 K C 0.890 177.483 176.600 -0.012 0.000 1.013 304 K CA 0.422 56.702 56.287 -0.011 0.000 1.029 304 K CB 0.569 33.063 32.500 -0.010 0.000 0.902 304 K HN 0.609 nan 8.250 nan 0.000 0.481 305 Q N 2.591 122.383 119.800 -0.012 0.000 2.002 305 Q HA -0.162 4.179 4.340 0.000 0.000 0.204 305 Q C 0.048 176.040 176.000 -0.012 0.000 0.988 305 Q CA 1.599 57.394 55.803 -0.014 0.000 0.843 305 Q CB 0.036 28.766 28.738 -0.015 0.000 0.908 305 Q HN 0.445 nan 8.270 nan 0.000 0.420 306 K N -0.299 120.095 120.400 -0.011 0.000 2.263 306 K HA 0.181 4.502 4.320 0.000 0.000 0.282 306 K C -0.132 176.463 176.600 -0.009 0.000 1.089 306 K CA 0.429 56.711 56.287 -0.010 0.000 0.907 306 K CB 0.617 33.111 32.500 -0.009 0.000 1.148 306 K HN 0.450 nan 8.250 nan 0.000 0.470 307 G N 2.853 111.648 108.800 -0.009 0.000 2.153 307 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 307 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 307 G C 0.392 175.287 174.900 -0.008 0.000 0.994 307 G CA 0.016 45.111 45.100 -0.008 0.000 0.698 307 G HN 0.823 nan 8.290 nan 0.000 0.521 308 G N -0.711 108.084 108.800 -0.009 0.000 2.491 308 G HA2 0.476 4.436 3.960 0.000 0.000 0.242 308 G HA3 0.476 4.436 3.960 0.000 0.000 0.242 308 G C 0.797 175.692 174.900 -0.008 0.000 1.266 308 G CA -0.127 44.968 45.100 -0.009 0.000 0.844 308 G HN 0.185 nan 8.290 nan 0.000 0.571 309 K N 0.791 121.187 120.400 -0.007 0.000 2.404 309 K HA 0.257 4.578 4.320 0.000 0.000 0.194 309 K C 1.102 177.698 176.600 -0.007 0.000 1.023 309 K CA 0.686 56.969 56.287 -0.007 0.000 1.094 309 K CB 0.628 33.124 32.500 -0.006 0.000 0.841 309 K HN 0.875 nan 8.250 nan 0.000 0.523 310 G N -0.265 108.531 108.800 -0.007 0.000 2.350 310 G HA2 0.086 4.046 3.960 0.000 0.000 0.282 310 G HA3 0.086 4.046 3.960 0.000 0.000 0.282 310 G C -1.488 173.408 174.900 -0.007 0.000 1.314 310 G CA -0.292 44.804 45.100 -0.007 0.000 0.915 310 G HN -0.029 nan 8.290 nan 0.000 0.499 311 T N -1.937 112.613 114.554 -0.006 0.000 2.885 311 T HA 0.719 5.069 4.350 0.000 0.000 0.322 311 T C 0.022 174.719 174.700 -0.004 0.000 1.387 311 T CA 0.749 62.845 62.100 -0.006 0.000 1.041 311 T CB 1.338 70.202 68.868 -0.007 0.000 1.287 311 T HN 2.159 nan 8.240 nan 0.000 0.491 312 A N 1.862 124.680 122.820 -0.003 0.000 2.571 312 A HA 0.795 5.115 4.320 0.000 0.000 0.274 312 A C 1.009 178.594 177.584 0.002 0.000 1.196 312 A CA 0.405 52.442 52.037 -0.000 0.000 0.957 312 A CB -0.251 18.749 19.000 0.000 0.000 1.150 312 A HN 1.273 nan 8.150 nan 0.000 0.539 313 A N 0.157 122.976 122.820 -0.001 0.000 2.466 313 A HA 0.456 4.776 4.320 0.000 0.000 0.238 313 A C 0.310 177.901 177.584 0.011 0.000 1.074 313 A CA 0.192 52.229 52.037 -0.001 0.000 0.774 313 A CB 0.061 19.057 19.000 -0.006 0.000 1.015 313 A HN 0.609 nan 8.150 nan 0.000 0.498 314 Q N 0.071 119.884 119.800 0.021 0.000 2.221 314 Q HA 0.473 4.814 4.340 0.000 0.000 0.242 314 Q C 1.324 177.349 176.000 0.043 0.000 0.940 314 Q CA 0.057 55.887 55.803 0.045 0.000 0.896 314 Q CB 1.469 30.260 28.738 0.088 0.000 1.226 314 Q HN 0.856 nan 8.270 nan 0.000 0.463 315 G N 1.104 109.931 108.800 0.045 0.000 2.572 315 G HA2 0.104 4.065 3.960 0.000 0.000 0.214 315 G HA3 0.104 4.065 3.960 0.000 0.000 0.214 315 G C 0.198 175.132 174.900 0.056 0.000 1.246 315 G CA 0.109 45.230 45.100 0.036 0.000 0.835 315 G HN 0.498 nan 8.290 nan 0.000 0.551 316 I N -0.349 120.261 120.570 0.067 0.000 2.465 316 I HA 0.360 4.530 4.170 0.000 0.000 0.291 316 I C -1.619 174.578 176.117 0.133 0.000 1.014 316 I CA -0.886 60.467 61.300 0.088 0.000 1.093 316 I CB 2.383 40.416 38.000 0.055 0.000 1.267 316 I HN 0.229 nan 8.210 nan 0.000 0.431 317 Y N 7.533 127.843 120.300 0.016 0.000 2.328 317 Y HA 0.657 5.208 4.550 0.000 0.000 0.336 317 Y C -1.036 174.877 175.900 0.022 0.000 0.960 317 Y CA -0.589 57.522 58.100 0.018 0.000 1.134 317 Y CB 1.128 39.597 38.460 0.014 0.000 1.166 317 Y HN 0.372 nan 8.280 nan 0.000 0.464 318 I N 6.438 126.832 120.570 -0.292 0.000 2.436 318 I HA 0.365 4.535 4.170 0.000 0.000 0.289 318 I C -0.838 175.096 176.117 -0.304 0.000 1.010 318 I CA -0.645 60.553 61.300 -0.170 0.000 1.098 318 I CB 1.722 39.673 38.000 -0.082 0.000 1.266 318 I HN 0.642 nan 8.210 nan 0.000 0.434 319 N N 3.067 121.684 118.700 -0.137 0.000 2.571 319 N HA 0.501 5.242 4.740 0.000 0.000 0.273 319 N C -1.487 174.017 175.510 -0.010 0.000 1.340 319 N CA -0.508 52.483 53.050 -0.099 0.000 0.789 319 N CB 2.405 40.901 38.487 0.015 0.000 1.514 319 N HN 0.387 nan 8.380 nan 0.000 0.499 320 S N -0.021 115.677 115.700 -0.003 0.000 2.745 320 S HA 0.256 4.726 4.470 0.000 0.000 0.283 320 S C 0.794 175.406 174.600 0.022 0.000 1.170 320 S CA -0.179 58.028 58.200 0.012 0.000 1.119 320 S CB -0.337 62.865 63.200 0.002 0.000 1.035 320 S HN 0.655 nan 8.310 nan 0.000 0.483 321 T N 1.758 116.333 114.554 0.036 0.000 2.720 321 T HA -0.144 4.206 4.350 0.000 0.000 0.268 321 T C 1.871 176.585 174.700 0.024 0.000 1.037 321 T CA 1.851 63.974 62.100 0.037 0.000 1.144 321 T CB -0.706 68.188 68.868 0.043 0.000 0.864 321 T HN 0.699 nan 8.240 nan 0.000 0.444 322 S N 0.745 116.456 115.700 0.018 0.000 2.496 322 S HA 0.469 4.939 4.470 0.000 0.000 0.224 322 S C 1.222 175.827 174.600 0.008 0.000 0.996 322 S CA -0.016 58.192 58.200 0.012 0.000 0.927 322 S CB -0.593 62.613 63.200 0.010 0.000 0.774 322 S HN 1.538 nan 8.310 nan 0.000 0.524 323 G N -0.108 108.696 108.800 0.007 0.000 3.225 323 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 323 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 323 G C -0.658 174.241 174.900 -0.002 0.000 1.105 323 G CA -0.394 44.707 45.100 0.002 0.000 0.831 323 G HN 0.528 nan 8.290 nan 0.000 0.578 324 T N 0.352 114.903 114.554 -0.005 0.000 2.887 324 T HA 0.773 5.124 4.350 0.000 0.000 0.288 324 T C 1.271 175.961 174.700 -0.015 0.000 1.021 324 T CA 0.608 62.703 62.100 -0.009 0.000 1.000 324 T CB 1.553 70.416 68.868 -0.009 0.000 1.034 324 T HN 1.943 nan 8.240 nan 0.000 0.467 325 A N 2.657 125.465 122.820 -0.021 0.000 2.178 325 A HA 0.506 4.826 4.320 0.000 0.000 0.211 325 A C 1.222 178.779 177.584 -0.044 0.000 1.157 325 A CA 0.446 52.464 52.037 -0.031 0.000 0.780 325 A CB -0.519 18.461 19.000 -0.032 0.000 0.828 325 A HN 0.895 nan 8.150 nan 0.000 0.476 326 G N -0.196 108.580 108.800 -0.040 0.000 2.537 326 G HA2 0.421 4.381 3.960 0.000 0.000 0.273 326 G HA3 0.421 4.381 3.960 0.000 0.000 0.273 326 G C -0.272 174.596 174.900 -0.054 0.000 1.189 326 G CA -0.688 44.379 45.100 -0.055 0.000 0.881 326 G HN 0.368 nan 8.290 nan 0.000 0.535 327 K N 0.680 121.031 120.400 -0.082 0.000 2.448 327 K HA 0.033 4.353 4.320 0.000 0.000 0.278 327 K C 1.274 177.877 176.600 0.004 0.000 1.009 327 K CA -0.344 55.907 56.287 -0.060 0.000 0.995 327 K CB 0.768 33.191 32.500 -0.128 0.000 0.917 327 K HN 0.275 nan 8.250 nan 0.000 0.481 328 M N 1.830 121.454 119.600 0.040 0.000 2.288 328 M HA 0.001 4.482 4.480 0.000 0.000 0.266 328 M C 0.338 176.682 176.300 0.072 0.000 1.072 328 M CA 0.854 56.180 55.300 0.044 0.000 1.132 328 M CB -0.806 31.818 32.600 0.039 0.000 1.386 328 M HN 0.447 nan 8.290 nan 0.000 0.432 329 L N 0.168 121.465 121.223 0.123 0.000 2.482 329 L HA 0.492 4.832 4.340 0.000 0.000 0.269 329 L C -0.797 176.208 176.870 0.225 0.000 0.967 329 L CA -0.327 54.612 54.840 0.166 0.000 0.851 329 L CB 1.674 43.855 42.059 0.204 0.000 1.242 329 L HN 0.146 nan 8.230 nan 0.000 0.404 330 R N 5.640 126.254 120.500 0.190 0.000 2.451 330 R HA 0.727 5.067 4.340 0.000 0.000 0.307 330 R C -1.653 174.781 176.300 0.223 0.000 0.965 330 R CA -0.501 55.730 56.100 0.218 0.000 0.865 330 R CB 1.133 31.498 30.300 0.108 0.000 1.174 330 R HN 0.778 nan 8.270 nan 0.000 0.455 331 I N 4.880 125.632 120.570 0.304 0.000 2.389 331 I HA 0.468 4.639 4.170 0.000 0.000 0.288 331 I C -0.124 176.134 176.117 0.234 0.000 0.999 331 I CA -0.772 60.674 61.300 0.242 0.000 1.129 331 I CB 1.791 39.942 38.000 0.251 0.000 1.288 331 I HN 0.507 nan 8.210 nan 0.000 0.444 332 R N 4.002 124.600 120.500 0.164 0.000 2.854 332 R HA 0.545 4.885 4.340 0.000 0.000 0.271 332 R C -0.927 175.440 176.300 0.112 0.000 0.994 332 R CA -1.109 55.080 56.100 0.149 0.000 0.945 332 R CB 2.074 32.445 30.300 0.117 0.000 1.194 332 R HN 0.409 nan 8.270 nan 0.000 0.476 333 N N 1.278 120.041 118.700 0.105 0.000 2.371 333 N HA 0.144 4.884 4.740 0.000 0.000 0.291 333 N C -1.167 174.385 175.510 0.070 0.000 1.053 333 N CA -0.463 52.633 53.050 0.078 0.000 0.870 333 N CB 1.091 39.620 38.487 0.070 0.000 1.503 333 N HN 0.553 nan 8.380 nan 0.000 0.485 334 K N 2.668 123.102 120.400 0.058 0.000 3.077 334 K HA -0.245 4.076 4.320 0.000 0.000 0.264 334 K C -0.549 176.082 176.600 0.052 0.000 1.008 334 K CA 0.707 57.024 56.287 0.050 0.000 0.740 334 K CB -1.386 31.141 32.500 0.046 0.000 1.273 334 K HN 0.839 nan 8.250 nan 0.000 0.477 335 N N -1.592 117.141 118.700 0.056 0.000 2.741 335 N HA -0.191 4.549 4.740 0.000 0.000 0.251 335 N C -0.806 174.740 175.510 0.060 0.000 1.112 335 N CA 1.651 54.732 53.050 0.052 0.000 0.750 335 N CB -0.798 37.711 38.487 0.037 0.000 1.119 335 N HN 0.530 nan 8.380 nan 0.000 0.561 336 K N 1.007 121.456 120.400 0.081 0.000 2.292 336 K HA 0.309 4.629 4.320 0.000 0.000 0.257 336 K C -0.663 176.030 176.600 0.155 0.000 0.940 336 K CA -0.807 55.542 56.287 0.103 0.000 0.811 336 K CB 1.517 34.081 32.500 0.107 0.000 1.120 336 K HN -0.071 nan 8.250 nan 0.000 0.428 337 D N 2.955 123.463 120.400 0.179 0.000 2.487 337 D HA -0.028 4.612 4.640 0.000 0.000 0.243 337 D C 0.560 177.167 176.300 0.511 0.000 1.154 337 D CA 0.423 54.607 54.000 0.306 0.000 0.876 337 D CB 0.862 41.800 40.800 0.230 0.000 1.161 337 D HN 0.365 nan 8.370 nan 0.000 0.478 338 K N 1.451 122.142 120.400 0.485 0.000 2.424 338 K HA 0.149 4.469 4.320 0.000 0.000 0.198 338 K C 0.164 176.940 176.600 0.294 0.000 1.190 338 K CA 0.012 56.509 56.287 0.350 0.000 0.935 338 K CB 0.993 33.615 32.500 0.203 0.000 1.087 338 K HN 0.433 nan 8.250 nan 0.000 0.524 339 F N 1.255 121.367 119.950 0.270 0.000 2.635 339 F HA 0.394 4.921 4.527 -0.000 0.000 0.314 339 F C -1.855 174.166 175.800 0.369 0.000 1.119 339 F CA -1.242 56.858 58.000 0.167 0.000 1.000 339 F CB 1.383 40.401 39.000 0.030 0.000 1.278 339 F HN 0.054 nan 8.300 nan 0.000 0.446 340 Y N 2.795 123.006 120.300 -0.149 0.000 2.625 340 Y HA 0.818 5.369 4.550 0.001 0.000 0.338 340 Y C -2.278 173.499 175.900 -0.204 0.000 1.123 340 Y CA -1.826 56.252 58.100 -0.036 0.000 1.046 340 Y CB 1.143 39.655 38.460 0.087 0.000 1.299 340 Y HN 0.365 nan 8.280 nan 0.000 0.464 341 V N 2.741 122.827 119.914 0.287 0.000 2.378 341 V HA 0.729 4.849 4.120 0.000 0.000 0.288 341 V C 0.539 176.796 176.094 0.272 0.000 1.016 341 V CA -0.193 62.251 62.300 0.240 0.000 0.840 341 V CB 0.986 32.933 31.823 0.207 0.000 0.994 341 V HN 1.175 nan 8.190 nan 0.000 0.431 342 G N 5.096 114.063 108.800 0.278 0.000 2.588 342 G HA2 0.423 4.383 3.960 0.000 0.000 0.281 342 G HA3 0.423 4.383 3.960 0.000 0.000 0.281 342 G C -1.263 173.681 174.900 0.072 0.000 1.236 342 G CA -1.005 44.181 45.100 0.142 0.000 0.969 342 G HN 0.538 nan 8.290 nan 0.000 0.504 343 P HA -0.039 nan 4.420 nan 0.000 0.222 343 P C 0.481 177.790 177.300 0.016 0.000 1.147 343 P CA 1.011 64.118 63.100 0.011 0.000 0.790 343 P CB 0.366 32.061 31.700 -0.008 0.000 0.780 344 D N -1.250 119.164 120.400 0.024 0.000 2.339 344 D HA 0.132 4.772 4.640 0.000 0.000 0.217 344 D C 1.551 177.870 176.300 0.032 0.000 1.050 344 D CA 0.762 54.774 54.000 0.020 0.000 0.856 344 D CB 0.141 40.948 40.800 0.012 0.000 0.922 344 D HN 0.189 nan 8.370 nan 0.000 0.518 345 G N 2.231 111.063 108.800 0.053 0.000 2.175 345 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 345 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 345 G C 0.032 174.992 174.900 0.099 0.000 0.982 345 G CA 0.152 45.297 45.100 0.075 0.000 0.641 345 G HN 0.421 nan 8.290 nan 0.000 0.527 346 D N 0.720 121.157 120.400 0.062 0.000 2.443 346 D HA 0.426 5.067 4.640 0.000 0.000 0.239 346 D C 0.493 176.818 176.300 0.042 0.000 1.136 346 D CA 0.296 54.296 54.000 0.001 0.000 0.879 346 D CB 0.649 41.430 40.800 -0.032 0.000 1.195 346 D HN 0.597 nan 8.370 nan 0.000 0.443 347 F N -0.937 118.947 119.950 -0.109 0.000 2.556 347 F HA 0.731 5.258 4.527 -0.000 0.000 0.327 347 F C -1.193 174.370 175.800 -0.395 0.000 1.059 347 F CA -1.718 56.093 58.000 -0.316 0.000 0.953 347 F CB 1.295 40.088 39.000 -0.344 0.000 1.227 347 F HN 0.433 nan 8.300 nan 0.000 0.478 348 W N 2.580 123.371 121.300 -0.847 0.000 2.781 348 W HA 0.649 5.310 4.660 0.002 0.000 0.333 348 W C -1.690 174.489 176.519 -0.568 0.000 1.047 348 W CA -0.906 55.963 57.345 -0.793 0.000 1.236 348 W CB 2.022 30.735 29.460 -1.244 0.000 1.394 348 W HN 0.785 nan 8.180 nan 0.000 0.466 349 S N 4.703 119.792 115.700 -1.018 0.000 2.500 349 S HA 0.299 4.770 4.470 0.000 0.000 0.301 349 S C 0.183 174.028 174.600 -1.258 0.000 1.092 349 S CA -0.584 57.161 58.200 -0.758 0.000 1.030 349 S CB 1.364 64.497 63.200 -0.112 0.000 1.031 349 S HN 0.732 nan 8.310 nan 0.000 0.483 350 C N 4.381 123.036 119.300 -1.075 0.000 2.576 350 C HA 0.691 5.151 4.460 0.000 0.000 0.267 350 C C 0.898 175.718 174.990 -0.284 0.000 1.364 350 C CA 0.681 59.262 59.018 -0.729 0.000 1.723 350 C CB -2.185 25.352 27.740 -0.337 0.000 1.778 350 C HN 0.854 nan 8.230 nan 0.000 0.572 351 A N -0.538 122.144 122.820 -0.230 0.000 2.587 351 A HA 0.628 4.948 4.320 0.000 0.000 0.293 351 A C -0.109 177.422 177.584 -0.089 0.000 1.087 351 A CA -0.245 51.723 52.037 -0.114 0.000 0.692 351 A CB 0.412 19.369 19.000 -0.072 0.000 1.291 351 A HN 0.216 nan 8.150 nan 0.000 0.407 352 S N 1.010 116.676 115.700 -0.056 0.000 2.563 352 S HA 0.396 4.866 4.470 0.000 0.000 0.294 352 S C 0.510 175.086 174.600 -0.039 0.000 1.279 352 S CA 0.342 58.518 58.200 -0.040 0.000 1.069 352 S CB 0.066 63.250 63.200 -0.027 0.000 0.828 352 S HN 0.736 nan 8.310 nan 0.000 0.497 353 S N 1.730 117.412 115.700 -0.030 0.000 2.740 353 S HA 0.768 5.238 4.470 0.000 0.000 0.300 353 S C -0.699 173.885 174.600 -0.026 0.000 1.147 353 S CA -0.765 57.416 58.200 -0.032 0.000 0.871 353 S CB 1.037 64.225 63.200 -0.020 0.000 1.173 353 S HN 0.601 nan 8.310 nan 0.000 0.510 354 I N 1.035 121.583 120.570 -0.036 0.000 2.692 354 I HA 0.420 4.590 4.170 0.000 0.000 0.293 354 I C -1.580 174.515 176.117 -0.038 0.000 1.200 354 I CA -0.714 60.568 61.300 -0.031 0.000 1.036 354 I CB 2.182 40.161 38.000 -0.035 0.000 1.258 354 I HN 0.237 nan 8.210 nan 0.000 0.421 355 V N 3.442 123.340 119.914 -0.026 0.000 2.444 355 V HA 0.235 4.355 4.120 0.000 0.000 0.294 355 V C -0.491 175.590 176.094 -0.022 0.000 1.022 355 V CA -0.472 61.812 62.300 -0.028 0.000 0.850 355 V CB 1.862 33.674 31.823 -0.018 0.000 0.992 355 V HN 0.683 nan 8.190 nan 0.000 0.426 356 D N 4.041 124.425 120.400 -0.025 0.000 2.551 356 D HA 0.528 5.168 4.640 0.000 0.000 0.223 356 D C 0.415 176.705 176.300 -0.016 0.000 1.144 356 D CA 1.172 55.160 54.000 -0.020 0.000 1.025 356 D CB 0.003 40.789 40.800 -0.023 0.000 1.085 356 D HN 0.884 nan 8.370 nan 0.000 0.506 357 G N 1.697 110.490 108.800 -0.011 0.000 2.345 357 G HA2 0.040 4.001 3.960 0.000 0.000 0.285 357 G HA3 0.040 4.001 3.960 0.000 0.000 0.285 357 G C -1.042 173.857 174.900 -0.002 0.000 1.297 357 G CA -1.114 43.982 45.100 -0.007 0.000 0.875 357 G HN 0.369 nan 8.290 nan 0.000 0.506 358 N N -1.129 117.571 118.700 0.001 0.000 2.463 358 N HA 0.617 5.357 4.740 0.000 0.000 0.270 358 N C -0.668 174.847 175.510 0.008 0.000 1.205 358 N CA -0.409 52.644 53.050 0.006 0.000 0.974 358 N CB 1.760 40.252 38.487 0.008 0.000 1.197 358 N HN 0.492 nan 8.380 nan 0.000 0.504 359 L N 0.597 121.828 121.223 0.014 0.000 2.325 359 L HA 0.430 4.770 4.340 0.000 0.000 0.281 359 L C -0.777 176.105 176.870 0.020 0.000 1.004 359 L CA -0.229 54.624 54.840 0.021 0.000 0.823 359 L CB 1.356 43.433 42.059 0.030 0.000 1.236 359 L HN 0.496 nan 8.230 nan 0.000 0.415 360 T N 5.038 119.605 114.554 0.021 0.000 2.817 360 T HA 0.628 4.978 4.350 0.000 0.000 0.293 360 T C -0.257 174.452 174.700 0.015 0.000 0.964 360 T CA -0.212 61.899 62.100 0.017 0.000 1.085 360 T CB 0.845 69.722 68.868 0.016 0.000 0.921 360 T HN 0.553 nan 8.240 nan 0.000 0.502 361 V N 0.941 120.859 119.914 0.006 0.000 3.160 361 V HA 0.677 4.798 4.120 0.000 0.000 0.310 361 V C -0.495 175.590 176.094 -0.014 0.000 1.181 361 V CA -1.494 60.799 62.300 -0.012 0.000 1.047 361 V CB 1.818 33.624 31.823 -0.028 0.000 1.068 361 V HN 0.636 nan 8.190 nan 0.000 0.441 362 K N 0.573 120.953 120.400 -0.034 0.000 2.126 362 K HA 0.328 4.648 4.320 0.000 0.000 0.257 362 K C -0.601 175.988 176.600 -0.018 0.000 1.007 362 K CA -0.612 55.662 56.287 -0.022 0.000 0.928 362 K CB 0.374 32.855 32.500 -0.031 0.000 1.013 362 K HN 0.781 nan 8.250 nan 0.000 0.473 363 D N 3.496 123.905 120.400 0.014 0.000 2.525 363 D HA 0.002 4.642 4.640 0.000 0.000 0.235 363 D C -2.053 174.246 176.300 -0.001 0.000 1.137 363 D CA -0.703 53.314 54.000 0.028 0.000 0.868 363 D CB 0.198 41.051 40.800 0.088 0.000 1.180 363 D HN 0.266 nan 8.370 nan 0.000 0.465 364 P HA 0.039 nan 4.420 nan 0.000 0.271 364 P C 0.259 177.546 177.300 -0.022 0.000 1.216 364 P CA -0.131 62.943 63.100 -0.044 0.000 0.776 364 P CB 0.626 32.148 31.700 -0.298 0.000 0.881 365 T N -2.218 112.399 114.554 0.105 0.000 3.275 365 T HA 0.341 4.691 4.350 0.000 0.000 0.298 365 T C 0.164 174.756 174.700 -0.180 0.000 0.988 365 T CA -0.372 61.725 62.100 -0.005 0.000 0.936 365 T CB -0.266 68.640 68.868 0.064 0.000 1.159 365 T HN 0.421 nan 8.240 nan 0.000 0.519 366 S N -1.296 114.164 115.700 -0.399 0.000 2.565 366 S HA 0.616 5.086 4.470 0.000 0.000 0.269 366 S C 1.318 175.683 174.600 -0.391 0.000 1.153 366 S CA -0.014 57.868 58.200 -0.529 0.000 0.835 366 S CB 1.120 63.722 63.200 -0.997 0.000 1.122 366 S HN 0.285 nan 8.310 nan 0.000 0.462 367 G N 2.623 111.279 108.800 -0.240 0.000 2.553 367 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 367 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 367 G C 0.783 175.617 174.900 -0.109 0.000 1.195 367 G CA 0.939 45.957 45.100 -0.136 0.000 0.779 367 G HN 0.606 nan 8.290 nan 0.000 0.577 368 K N 1.135 121.478 120.400 -0.095 0.000 2.437 368 K HA 0.138 4.459 4.320 0.000 0.000 0.198 368 K C 0.165 176.804 176.600 0.065 0.000 1.024 368 K CA -0.221 56.056 56.287 -0.017 0.000 1.148 368 K CB -0.280 32.222 32.500 0.004 0.000 0.860 368 K HN 0.594 nan 8.250 nan 0.000 0.515 369 H N 0.230 119.251 119.070 -0.081 0.000 2.732 369 H HA 0.236 4.792 4.556 -0.000 0.000 0.351 369 H C 0.260 175.525 175.328 -0.106 0.000 1.090 369 H CA -0.577 55.415 56.048 -0.094 0.000 1.431 369 H CB 0.977 30.671 29.762 -0.113 0.000 1.447 369 H HN 0.102 nan 8.280 nan 0.000 0.582 370 A N 2.192 125.029 122.820 0.027 0.000 2.425 370 A HA 0.464 4.784 4.320 0.000 0.000 0.249 370 A C 0.107 177.665 177.584 -0.045 0.000 1.084 370 A CA -0.207 51.822 52.037 -0.014 0.000 0.781 370 A CB 0.109 19.100 19.000 -0.015 0.000 1.019 370 A HN 0.782 nan 8.150 nan 0.000 0.490 371 A N 2.115 124.908 122.820 -0.045 0.000 2.309 371 A HA 0.634 4.954 4.320 0.000 0.000 0.298 371 A C 0.778 178.374 177.584 0.021 0.000 1.165 371 A CA 0.138 52.141 52.037 -0.056 0.000 0.821 371 A CB -0.048 18.950 19.000 -0.002 0.000 1.102 371 A HN 1.338 nan 8.150 nan 0.000 0.500 372 T N -0.292 114.293 114.554 0.053 0.000 2.849 372 T HA 0.537 4.888 4.350 0.000 0.000 0.284 372 T C 1.511 176.268 174.700 0.095 0.000 1.004 372 T CA 0.072 62.212 62.100 0.068 0.000 1.021 372 T CB 0.966 69.876 68.868 0.070 0.000 1.013 372 T HN 0.942 nan 8.240 nan 0.000 0.527 373 K N 0.793 121.233 120.400 0.066 0.000 2.032 373 K HA -0.176 4.144 4.320 0.000 0.000 0.209 373 K C 1.790 178.431 176.600 0.069 0.000 1.048 373 K CA 2.225 58.547 56.287 0.059 0.000 0.927 373 K CB -1.639 30.884 32.500 0.038 0.000 0.712 373 K HN 0.800 nan 8.250 nan 0.000 0.441 374 D N -0.951 119.492 120.400 0.072 0.000 2.126 374 D HA -0.178 4.462 4.640 0.000 0.000 0.190 374 D C 1.786 178.143 176.300 0.096 0.000 1.001 374 D CA 1.737 55.779 54.000 0.071 0.000 0.841 374 D CB -0.551 40.290 40.800 0.069 0.000 0.949 374 D HN 0.637 nan 8.370 nan 0.000 0.446 375 Y N 1.068 121.376 120.300 0.013 0.000 2.181 375 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 375 Y C 2.241 178.148 175.900 0.011 0.000 1.146 375 Y CA 1.145 59.253 58.100 0.014 0.000 1.164 375 Y CB -0.217 38.254 38.460 0.019 0.000 0.982 375 Y HN -0.182 nan 8.280 nan 0.000 0.515 376 V N 0.558 120.571 119.914 0.166 0.000 2.237 376 V HA -0.328 3.792 4.120 0.000 0.000 0.245 376 V C 2.027 178.110 176.094 -0.019 0.000 1.046 376 V CA 2.268 64.611 62.300 0.073 0.000 1.007 376 V CB -0.752 31.127 31.823 0.093 0.000 0.638 376 V HN 0.381 nan 8.190 nan 0.000 0.445 377 D N -0.234 120.165 120.400 -0.002 0.000 2.158 377 D HA -0.199 4.441 4.640 0.000 0.000 0.197 377 D C 2.176 178.444 176.300 -0.053 0.000 0.995 377 D CA 1.525 55.513 54.000 -0.019 0.000 0.846 377 D CB -0.202 40.596 40.800 -0.003 0.000 0.941 377 D HN 0.589 nan 8.370 nan 0.000 0.456 378 E N 0.324 120.471 120.200 -0.087 0.000 2.028 378 E HA -0.108 4.242 4.350 0.000 0.000 0.191 378 E C 2.041 178.542 176.600 -0.164 0.000 0.988 378 E CA 0.774 57.100 56.400 -0.122 0.000 0.799 378 E CB 0.136 29.751 29.700 -0.142 0.000 0.755 378 E HN 0.098 nan 8.360 nan 0.000 0.447 379 K N 0.567 120.810 120.400 -0.262 0.000 2.211 379 K HA -0.132 4.188 4.320 0.000 0.000 0.204 379 K C 2.049 178.581 176.600 -0.113 0.000 1.047 379 K CA 0.728 56.882 56.287 -0.222 0.000 0.935 379 K CB -0.179 32.146 32.500 -0.293 0.000 0.728 379 K HN 0.188 nan 8.250 nan 0.000 0.452 380 I N 1.308 121.827 120.570 -0.084 0.000 2.090 380 I HA -0.211 3.960 4.170 0.000 0.000 0.236 380 I C 2.455 178.546 176.117 -0.044 0.000 1.064 380 I CA 1.310 62.581 61.300 -0.048 0.000 1.324 380 I CB -1.460 36.522 38.000 -0.029 0.000 1.044 380 I HN 0.045 nan 8.210 nan 0.000 0.399 381 A N -0.079 122.714 122.820 -0.045 0.000 2.032 381 A HA -0.254 4.066 4.320 0.000 0.000 0.221 381 A C 2.285 179.846 177.584 -0.038 0.000 1.165 381 A CA 1.872 53.888 52.037 -0.036 0.000 0.645 381 A CB -0.723 18.256 19.000 -0.034 0.000 0.807 381 A HN 0.532 nan 8.150 nan 0.000 0.453 382 E N -1.395 118.774 120.200 -0.052 0.000 2.208 382 E HA -0.067 4.283 4.350 0.000 0.000 0.193 382 E C 1.651 178.228 176.600 -0.038 0.000 0.988 382 E CA 0.701 57.072 56.400 -0.049 0.000 0.828 382 E CB -0.017 29.641 29.700 -0.069 0.000 0.763 382 E HN 0.509 nan 8.360 nan 0.000 0.478 383 L N 0.361 121.561 121.223 -0.037 0.000 2.354 383 L HA 0.060 4.401 4.340 0.000 0.000 0.212 383 L C 2.000 178.858 176.870 -0.021 0.000 1.091 383 L CA 0.969 55.792 54.840 -0.027 0.000 0.828 383 L CB 0.007 42.050 42.059 -0.027 0.000 0.973 383 L HN -0.127 nan 8.230 nan 0.000 0.461 384 K N -0.348 120.040 120.400 -0.021 0.000 2.026 384 K HA -0.257 4.063 4.320 0.000 0.000 0.208 384 K C 2.142 178.733 176.600 -0.014 0.000 1.048 384 K CA 1.580 57.858 56.287 -0.016 0.000 0.929 384 K CB 0.053 32.543 32.500 -0.016 0.000 0.713 384 K HN -0.029 nan 8.250 nan 0.000 0.439 385 K N 0.640 121.030 120.400 -0.017 0.000 2.032 385 K HA -0.134 4.186 4.320 0.000 0.000 0.209 385 K C 1.760 178.352 176.600 -0.012 0.000 1.048 385 K CA 1.111 57.389 56.287 -0.014 0.000 0.927 385 K CB -0.344 32.146 32.500 -0.017 0.000 0.712 385 K HN 0.135 nan 8.250 nan 0.000 0.441 386 L N 0.207 121.422 121.223 -0.014 0.000 2.633 386 L HA 0.049 4.389 4.340 0.000 0.000 0.235 386 L C 0.815 177.679 176.870 -0.009 0.000 1.163 386 L CA 1.295 56.128 54.840 -0.012 0.000 0.859 386 L CB 0.013 42.064 42.059 -0.013 0.000 0.973 386 L HN 0.129 nan 8.230 nan 0.000 0.451 387 I N -1.616 118.948 120.570 -0.009 0.000 4.082 387 I HA 0.180 4.350 4.170 0.000 0.000 0.337 387 I C 0.394 176.507 176.117 -0.007 0.000 1.352 387 I CA 0.016 61.312 61.300 -0.007 0.000 1.097 387 I CB 0.083 38.079 38.000 -0.007 0.000 1.048 387 I HN 0.025 nan 8.210 nan 0.000 0.393 388 L N 0.000 121.219 121.223 -0.007 0.000 2.949 388 L HA 0.000 4.340 4.340 0.000 0.000 0.249 388 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 388 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502