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 1hcf_1_Y DATA FIRST_RESID 283 DATA SEQUENCE SHMAPTITFL ESPTSDHHWc IPFTVKGNPK PALQWFYNGA ILNESKYICT DATA SEQUENCE KIHVTNHTEY HGcLQLDNPT HMNNGDYTLI AKNEYGKDEK QISAHFMGWP DATA SEQUENCE G 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 283 S HA 0.000 nan 4.470 nan 0.000 0.327 283 S C 0.000 174.756 174.600 0.260 0.000 1.055 283 S CA 0.000 58.267 58.200 0.111 0.000 1.107 283 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 284 H N 1.272 120.329 119.070 -0.021 0.000 2.508 284 H HA 0.815 5.371 4.556 -0.001 0.000 0.344 284 H C -0.025 175.215 175.328 -0.146 0.000 1.192 284 H CA -0.580 55.450 56.048 -0.031 0.000 1.290 284 H CB 1.264 31.012 29.762 -0.024 0.000 1.571 284 H HN 0.613 nan 8.280 nan 0.000 0.555 285 M N -0.293 119.344 119.600 0.062 0.000 2.822 285 M HA 0.526 5.005 4.480 -0.001 0.000 0.275 285 M C -1.792 174.602 176.300 0.157 0.000 1.084 285 M CA -1.047 54.257 55.300 0.006 0.000 0.814 285 M CB 1.434 34.045 32.600 0.018 0.000 1.693 285 M HN 0.570 nan 8.290 nan 0.000 0.531 286 A N 1.902 124.799 122.820 0.128 0.000 2.425 286 A HA 0.728 5.048 4.320 -0.001 0.000 0.242 286 A C -2.448 175.175 177.584 0.064 0.000 1.077 286 A CA -1.015 51.099 52.037 0.128 0.000 0.781 286 A CB -0.563 18.490 19.000 0.088 0.000 1.020 286 A HN 0.625 nan 8.150 nan 0.000 0.494 287 P HA 0.213 nan 4.420 nan 0.000 0.275 287 P C -0.441 176.857 177.300 -0.003 0.000 1.228 287 P CA 0.214 63.311 63.100 -0.004 0.000 0.786 287 P CB 1.110 32.774 31.700 -0.060 0.000 0.927 288 T N 2.603 117.163 114.554 0.012 0.000 2.937 288 T HA 0.442 4.791 4.350 -0.001 0.000 0.297 288 T C -0.246 174.473 174.700 0.033 0.000 0.991 288 T CA -0.742 61.369 62.100 0.018 0.000 0.990 288 T CB 0.014 68.904 68.868 0.036 0.000 0.991 288 T HN 0.159 nan 8.240 nan 0.000 0.440 289 I N 5.812 126.392 120.570 0.017 0.000 2.311 289 I HA 0.164 4.333 4.170 -0.001 0.000 0.297 289 I C 1.771 177.950 176.117 0.103 0.000 1.131 289 I CA -0.267 61.060 61.300 0.045 0.000 1.289 289 I CB 0.766 38.759 38.000 -0.012 0.000 1.446 289 I HN 0.779 nan 8.210 nan 0.000 0.524 290 T N 2.363 117.015 114.554 0.163 0.000 3.129 290 T HA 0.181 4.530 4.350 -0.001 0.000 0.251 290 T C -0.004 174.905 174.700 0.349 0.000 1.117 290 T CA -0.015 62.206 62.100 0.203 0.000 1.034 290 T CB -0.148 68.827 68.868 0.179 0.000 0.968 290 T HN 0.327 nan 8.240 nan 0.000 0.526 291 F N 0.364 120.397 119.950 0.138 0.000 2.688 291 F HA 0.548 5.074 4.527 -0.001 0.000 0.332 291 F C -2.455 173.470 175.800 0.208 0.000 1.131 291 F CA -1.733 56.364 58.000 0.161 0.000 1.113 291 F CB 1.489 40.595 39.000 0.178 0.000 1.359 291 F HN 0.038 nan 8.300 nan 0.000 0.551 292 L N 6.171 127.136 121.223 -0.430 0.000 2.580 292 L HA 0.640 4.979 4.340 -0.001 0.000 0.266 292 L C -1.616 175.024 176.870 -0.382 0.000 0.955 292 L CA 0.033 54.742 54.840 -0.219 0.000 0.886 292 L CB 1.437 43.503 42.059 0.013 0.000 1.263 292 L HN 0.554 nan 8.230 nan 0.000 0.406 293 E N 1.813 121.810 120.200 -0.338 0.000 2.378 293 E HA 0.553 4.902 4.350 -0.001 0.000 0.265 293 E C -0.625 175.964 176.600 -0.018 0.000 0.932 293 E CA -0.860 55.414 56.400 -0.210 0.000 0.795 293 E CB 1.887 31.435 29.700 -0.254 0.000 1.296 293 E HN 0.555 nan 8.360 nan 0.000 0.438 294 S N 2.554 118.259 115.700 0.008 0.000 2.559 294 S HA 0.114 4.583 4.470 -0.001 0.000 0.282 294 S C -2.057 172.590 174.600 0.078 0.000 1.336 294 S CA -0.574 57.647 58.200 0.035 0.000 1.037 294 S CB -0.167 63.060 63.200 0.045 0.000 0.853 294 S HN 0.299 nan 8.310 nan 0.000 0.523 295 P HA 0.195 nan 4.420 nan 0.000 0.275 295 P C -0.592 176.916 177.300 0.345 0.000 1.227 295 P CA -0.364 62.876 63.100 0.233 0.000 0.781 295 P CB 0.610 32.468 31.700 0.262 0.000 0.906 296 T N -1.298 113.404 114.554 0.245 0.000 2.885 296 T HA 0.425 4.774 4.350 -0.001 0.000 0.285 296 T C -0.191 174.365 174.700 -0.239 0.000 1.019 296 T CA -0.861 61.255 62.100 0.028 0.000 1.010 296 T CB 1.107 69.979 68.868 0.007 0.000 1.022 296 T HN 0.245 nan 8.240 nan 0.000 0.466 297 S N 1.321 116.577 115.700 -0.741 0.000 2.429 297 S HA 0.445 4.914 4.470 -0.001 0.000 0.302 297 S C -0.576 173.716 174.600 -0.513 0.000 1.115 297 S CA -0.612 56.929 58.200 -1.098 0.000 1.095 297 S CB 0.138 62.201 63.200 -1.896 0.000 0.987 297 S HN 0.742 nan 8.310 nan 0.000 0.474 298 D N 2.109 122.309 120.400 -0.332 0.000 3.443 298 D HA 0.123 4.762 4.640 -0.001 0.000 0.199 298 D C 0.937 177.157 176.300 -0.133 0.000 1.137 298 D CA -0.251 53.650 54.000 -0.166 0.000 1.258 298 D CB -0.519 40.237 40.800 -0.072 0.000 1.001 298 D HN 0.718 nan 8.370 nan 0.000 0.320 299 H N -0.217 118.753 119.070 -0.167 0.000 2.333 299 H HA -0.007 4.548 4.556 -0.001 0.000 0.302 299 H C 0.196 175.388 175.328 -0.227 0.000 1.075 299 H CA 1.679 57.593 56.048 -0.225 0.000 1.348 299 H CB 0.159 29.746 29.762 -0.293 0.000 1.393 299 H HN 0.132 nan 8.280 nan 0.000 0.509 300 H N -2.035 116.985 119.070 -0.084 0.000 2.737 300 H HA 0.140 4.696 4.556 -0.001 0.000 0.358 300 H C -0.689 174.650 175.328 0.019 0.000 1.187 300 H CA -0.978 55.035 56.048 -0.057 0.000 1.221 300 H CB 0.150 29.926 29.762 0.024 0.000 1.799 300 H HN 0.238 nan 8.280 nan 0.000 0.568 301 W N 0.360 121.704 121.300 0.073 0.000 2.303 301 W HA 0.373 5.033 4.660 -0.001 0.000 0.334 301 W C 0.261 176.818 176.519 0.064 0.000 1.197 301 W CA 0.009 57.392 57.345 0.062 0.000 1.262 301 W CB 0.803 30.295 29.460 0.054 0.000 1.153 301 W HN 0.344 nan 8.180 nan 0.000 0.596 302 c N 5.412 124.210 118.600 0.330 0.000 2.482 302 c HA 0.649 5.218 4.570 -0.001 0.000 0.317 302 c C -0.533 173.682 174.090 0.209 0.000 1.197 302 c CA -0.903 55.558 56.329 0.220 0.000 1.432 302 c CB -0.462 42.155 42.510 0.177 0.000 2.062 302 c HN 0.559 nan 8.230 nan 0.000 0.471 303 I N 8.047 128.700 120.570 0.139 0.000 2.306 303 I HA 0.322 4.492 4.170 -0.001 0.000 0.288 303 I C -1.894 174.371 176.117 0.247 0.000 1.036 303 I CA -1.575 59.806 61.300 0.136 0.000 1.221 303 I CB 1.557 39.540 38.000 -0.028 0.000 1.385 303 I HN 0.547 nan 8.210 nan 0.000 0.472 304 P HA 0.197 nan 4.420 nan 0.000 0.281 304 P C -1.106 176.408 177.300 0.357 0.000 1.252 304 P CA 0.053 63.302 63.100 0.249 0.000 0.778 304 P CB 0.697 32.583 31.700 0.310 0.000 0.895 305 F N -0.055 120.134 119.950 0.397 0.000 2.620 305 F HA 0.834 5.361 4.527 -0.001 0.000 0.320 305 F C -1.144 174.904 175.800 0.414 0.000 1.069 305 F CA -1.188 57.029 58.000 0.363 0.000 0.953 305 F CB 1.274 40.439 39.000 0.275 0.000 1.322 305 F HN 0.105 nan 8.300 nan 0.000 0.479 306 T N 2.033 117.033 114.554 0.743 0.000 3.143 306 T HA 0.582 4.931 4.350 -0.001 0.000 0.312 306 T C -1.509 173.418 174.700 0.378 0.000 0.986 306 T CA -0.590 61.821 62.100 0.518 0.000 1.024 306 T CB 1.342 70.481 68.868 0.453 0.000 1.030 306 T HN 0.637 nan 8.240 nan 0.000 0.448 307 V N 2.005 122.104 119.914 0.309 0.000 2.487 307 V HA 0.890 5.009 4.120 -0.001 0.000 0.298 307 V C 0.189 176.390 176.094 0.178 0.000 1.028 307 V CA -1.100 61.302 62.300 0.170 0.000 0.860 307 V CB 1.378 33.224 31.823 0.038 0.000 0.991 307 V HN 0.994 nan 8.190 nan 0.000 0.427 308 K N 1.733 122.208 120.400 0.126 0.000 2.206 308 K HA 0.929 5.248 4.320 -0.001 0.000 0.264 308 K C 0.090 176.752 176.600 0.104 0.000 0.967 308 K CA -0.110 56.255 56.287 0.129 0.000 0.844 308 K CB 1.646 34.203 32.500 0.096 0.000 1.099 308 K HN 1.852 nan 8.250 nan 0.000 0.441 309 G N 0.874 109.751 108.800 0.129 0.000 2.405 309 G HA2 0.382 4.341 3.960 -0.001 0.000 0.303 309 G HA3 0.382 4.341 3.960 -0.001 0.000 0.303 309 G C -2.092 172.856 174.900 0.079 0.000 1.644 309 G CA -0.643 44.505 45.100 0.080 0.000 0.899 309 G HN 0.893 nan 8.290 nan 0.000 0.667 310 N N 1.610 120.344 118.700 0.056 0.000 2.371 310 N HA 0.708 5.448 4.740 -0.001 0.000 0.291 310 N C -2.400 173.076 175.510 -0.058 0.000 1.053 310 N CA -1.557 51.485 53.050 -0.013 0.000 0.870 310 N CB 3.324 41.800 38.487 -0.018 0.000 1.503 310 N HN 0.370 nan 8.380 nan 0.000 0.485 311 P HA 0.048 nan 4.420 nan 0.000 0.280 311 P C -0.730 176.504 177.300 -0.110 0.000 1.278 311 P CA -0.272 62.735 63.100 -0.154 0.000 0.787 311 P CB 0.670 32.260 31.700 -0.184 0.000 1.163 312 K N 1.026 121.361 120.400 -0.109 0.000 2.419 312 K HA 0.112 4.431 4.320 -0.001 0.000 0.282 312 K C -1.977 174.454 176.600 -0.282 0.000 1.056 312 K CA -1.015 55.129 56.287 -0.237 0.000 1.035 312 K CB -0.964 31.422 32.500 -0.190 0.000 0.921 312 K HN 0.239 nan 8.250 nan 0.000 0.472 313 P HA -0.033 nan 4.420 nan 0.000 0.266 313 P C -1.316 175.826 177.300 -0.262 0.000 1.195 313 P CA -0.087 62.850 63.100 -0.271 0.000 0.768 313 P CB 1.069 32.607 31.700 -0.270 0.000 0.838 314 A N 4.023 126.725 122.820 -0.197 0.000 2.320 314 A HA 0.455 4.775 4.320 -0.001 0.000 0.287 314 A C -0.313 177.157 177.584 -0.190 0.000 1.181 314 A CA -0.447 51.492 52.037 -0.163 0.000 0.831 314 A CB -0.243 18.685 19.000 -0.120 0.000 1.102 314 A HN 0.509 nan 8.150 nan 0.000 0.513 315 L N 2.771 123.879 121.223 -0.191 0.000 2.317 315 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 315 L C -0.102 176.665 176.870 -0.171 0.000 1.024 315 L CA -0.569 54.113 54.840 -0.262 0.000 0.810 315 L CB 1.384 43.243 42.059 -0.333 0.000 1.240 315 L HN 0.656 nan 8.230 nan 0.000 0.427 316 Q N 1.834 121.490 119.800 -0.239 0.000 2.416 316 Q HA 0.430 4.769 4.340 -0.001 0.000 0.281 316 Q C -1.744 174.166 176.000 -0.150 0.000 1.067 316 Q CA -0.572 55.195 55.803 -0.061 0.000 0.809 316 Q CB 3.131 31.881 28.738 0.019 0.000 1.418 316 Q HN 0.464 nan 8.270 nan 0.000 0.411 317 W N 0.840 122.208 121.300 0.114 0.000 2.761 317 W HA 0.603 5.262 4.660 -0.001 0.000 0.340 317 W C -0.664 176.007 176.519 0.254 0.000 1.072 317 W CA -0.429 57.025 57.345 0.182 0.000 1.215 317 W CB 1.153 30.728 29.460 0.192 0.000 1.420 317 W HN 0.388 nan 8.180 nan 0.000 0.519 318 F N 2.550 122.686 119.950 0.310 0.000 2.507 318 F HA 0.340 4.866 4.527 -0.001 0.000 0.325 318 F C -0.991 174.905 175.800 0.160 0.000 1.116 318 F CA -1.434 56.669 58.000 0.171 0.000 0.930 318 F CB 1.071 40.115 39.000 0.074 0.000 1.146 318 F HN 0.195 nan 8.300 nan 0.000 0.447 319 Y N 5.589 125.791 120.300 -0.165 0.000 2.345 319 Y HA 0.341 4.891 4.550 -0.001 0.000 0.331 319 Y C -0.019 175.755 175.900 -0.211 0.000 0.959 319 Y CA -1.385 56.532 58.100 -0.305 0.000 1.204 319 Y CB 0.424 38.638 38.460 -0.411 0.000 1.135 319 Y HN 0.648 nan 8.280 nan 0.000 0.477 320 N N 4.724 123.029 118.700 -0.658 0.000 2.667 320 N HA -0.194 4.545 4.740 -0.001 0.000 0.263 320 N C 0.881 176.267 175.510 -0.206 0.000 1.038 320 N CA 1.634 54.393 53.050 -0.486 0.000 0.749 320 N CB -1.069 36.975 38.487 -0.738 0.000 0.892 320 N HN 1.348 nan 8.380 nan 0.000 0.546 321 G N -2.227 106.573 108.800 -0.001 0.000 2.153 321 G HA2 0.027 3.987 3.960 -0.001 0.000 0.252 321 G HA3 0.027 3.987 3.960 -0.001 0.000 0.252 321 G C 0.132 175.073 174.900 0.069 0.000 0.994 321 G CA 0.755 45.937 45.100 0.136 0.000 0.698 321 G HN 1.406 nan 8.290 nan 0.000 0.521 322 A N -1.101 121.497 122.820 -0.369 0.000 2.606 322 A HA 0.783 5.102 4.320 -0.001 0.000 0.293 322 A C -0.212 176.468 177.584 -1.507 0.000 1.082 322 A CA -0.222 51.352 52.037 -0.772 0.000 0.685 322 A CB 1.255 20.069 19.000 -0.310 0.000 1.284 322 A HN 1.338 nan 8.150 nan 0.000 0.408 323 I N 1.213 121.031 120.570 -1.254 0.000 2.588 323 I HA 0.248 4.417 4.170 -0.001 0.000 0.283 323 I C -0.356 175.574 176.117 -0.312 0.000 1.119 323 I CA -0.333 60.511 61.300 -0.760 0.000 1.419 323 I CB 0.432 38.301 38.000 -0.219 0.000 1.394 323 I HN 0.655 nan 8.210 nan 0.000 0.562 324 L N 8.630 129.784 121.223 -0.115 0.000 2.260 324 L HA 0.311 4.650 4.340 -0.001 0.000 0.289 324 L C -0.365 176.510 176.870 0.009 0.000 1.057 324 L CA -0.443 54.388 54.840 -0.014 0.000 0.811 324 L CB 0.094 42.204 42.059 0.086 0.000 1.184 324 L HN 0.610 nan 8.230 nan 0.000 0.429 325 N N 5.380 124.064 118.700 -0.026 0.000 2.401 325 N HA 0.122 4.862 4.740 -0.001 0.000 0.255 325 N C -0.619 174.876 175.510 -0.024 0.000 1.110 325 N CA -0.122 52.918 53.050 -0.017 0.000 0.949 325 N CB 0.872 39.342 38.487 -0.029 0.000 1.110 325 N HN 0.683 nan 8.380 nan 0.000 0.490 326 E N 0.619 120.815 120.200 -0.007 0.000 2.392 326 E HA 0.252 4.602 4.350 -0.001 0.000 0.259 326 E C 0.244 176.813 176.600 -0.051 0.000 1.108 326 E CA -0.157 56.226 56.400 -0.028 0.000 0.916 326 E CB 0.833 30.535 29.700 0.002 0.000 0.989 326 E HN 0.656 nan 8.360 nan 0.000 0.432 327 S N -0.052 115.598 115.700 -0.084 0.000 2.929 327 S HA 0.198 4.667 4.470 -0.001 0.000 0.311 327 S C 0.116 174.588 174.600 -0.213 0.000 1.213 327 S CA -0.931 57.188 58.200 -0.135 0.000 0.908 327 S CB 0.530 63.651 63.200 -0.131 0.000 1.287 327 S HN 0.589 nan 8.310 nan 0.000 0.594 328 K N -0.181 119.986 120.400 -0.388 0.000 2.551 328 K HA 0.199 4.518 4.320 -0.001 0.000 0.192 328 K C 0.266 176.513 176.600 -0.589 0.000 1.027 328 K CA 0.704 56.701 56.287 -0.483 0.000 1.059 328 K CB -0.615 31.555 32.500 -0.550 0.000 0.831 328 K HN 0.681 nan 8.250 nan 0.000 0.508 329 Y N 0.234 120.458 120.300 -0.127 0.000 2.423 329 Y HA 0.394 4.943 4.550 -0.002 0.000 0.257 329 Y C 0.354 176.126 175.900 -0.214 0.000 1.087 329 Y CA -1.006 56.988 58.100 -0.177 0.000 1.258 329 Y CB 1.149 39.511 38.460 -0.163 0.000 1.237 329 Y HN -0.080 nan 8.280 nan 0.000 0.517 330 I N 1.383 121.906 120.570 -0.078 0.000 2.534 330 I HA 0.394 4.563 4.170 -0.001 0.000 0.286 330 I C -1.067 174.983 176.117 -0.112 0.000 1.094 330 I CA -0.761 60.462 61.300 -0.128 0.000 1.055 330 I CB 1.690 39.606 38.000 -0.139 0.000 1.225 330 I HN 0.078 nan 8.210 nan 0.000 0.435 331 C N 1.318 120.554 119.300 -0.106 0.000 3.311 331 C HA 0.696 5.156 4.460 -0.001 0.000 0.325 331 C C -0.206 174.789 174.990 0.008 0.000 1.352 331 C CA -0.597 58.396 59.018 -0.042 0.000 1.308 331 C CB 1.553 29.275 27.740 -0.031 0.000 1.619 331 C HN 0.672 nan 8.230 nan 0.000 0.469 332 T N 2.779 117.400 114.554 0.111 0.000 2.806 332 T HA 0.590 4.940 4.350 -0.001 0.000 0.290 332 T C -0.496 174.308 174.700 0.175 0.000 0.966 332 T CA -0.199 62.053 62.100 0.252 0.000 1.060 332 T CB 0.526 69.627 68.868 0.389 0.000 0.927 332 T HN 0.645 nan 8.240 nan 0.000 0.485 333 K N 3.290 123.777 120.400 0.145 0.000 2.471 333 K HA 0.419 4.739 4.320 -0.001 0.000 0.252 333 K C -0.943 175.547 176.600 -0.183 0.000 0.938 333 K CA -0.739 55.512 56.287 -0.059 0.000 0.796 333 K CB 2.193 34.574 32.500 -0.198 0.000 1.161 333 K HN 0.418 nan 8.250 nan 0.000 0.425 334 I N 4.373 124.922 120.570 -0.035 0.000 2.297 334 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 334 I C 1.065 177.166 176.117 -0.026 0.000 1.033 334 I CA -0.203 61.126 61.300 0.048 0.000 1.253 334 I CB 0.359 38.499 38.000 0.233 0.000 1.396 334 I HN 0.644 nan 8.210 nan 0.000 0.476 335 H N 3.987 123.118 119.070 0.102 0.000 2.520 335 H HA 0.240 4.795 4.556 -0.001 0.000 0.279 335 H C -0.082 175.297 175.328 0.086 0.000 0.990 335 H CA 0.342 56.437 56.048 0.077 0.000 1.288 335 H CB 0.890 30.676 29.762 0.040 0.000 1.446 335 H HN 0.304 nan 8.280 nan 0.000 0.538 336 V N 1.555 121.603 119.914 0.223 0.000 2.569 336 V HA 0.255 4.375 4.120 -0.001 0.000 0.301 336 V C -0.425 175.748 176.094 0.131 0.000 1.044 336 V CA -0.844 61.575 62.300 0.200 0.000 0.874 336 V CB 1.800 33.783 31.823 0.268 0.000 1.002 336 V HN 0.316 nan 8.190 nan 0.000 0.424 337 T N 0.019 114.584 114.554 0.019 0.000 2.991 337 T HA 0.411 4.760 4.350 -0.001 0.000 0.347 337 T C 0.242 174.835 174.700 -0.179 0.000 1.122 337 T CA -0.687 61.278 62.100 -0.225 0.000 1.062 337 T CB 0.861 69.624 68.868 -0.176 0.000 1.043 337 T HN 0.411 nan 8.240 nan 0.000 0.491 338 N N 2.130 120.723 118.700 -0.177 0.000 2.132 338 N HA -0.021 4.719 4.740 -0.001 0.000 0.188 338 N C 1.049 176.539 175.510 -0.035 0.000 1.069 338 N CA 1.091 54.109 53.050 -0.053 0.000 0.887 338 N CB -0.133 38.359 38.487 0.009 0.000 1.059 338 N HN 0.778 nan 8.380 nan 0.000 0.453 339 H N -0.859 118.115 119.070 -0.161 0.000 2.249 339 H HA 0.180 4.735 4.556 -0.001 0.000 0.261 339 H C 1.001 176.248 175.328 -0.135 0.000 0.976 339 H CA 1.754 57.739 56.048 -0.106 0.000 1.322 339 H CB -0.165 29.575 29.762 -0.035 0.000 1.418 339 H HN 0.344 nan 8.280 nan 0.000 0.561 340 T N -2.415 112.095 114.554 -0.074 0.000 3.091 340 T HA 0.237 4.586 4.350 -0.001 0.000 0.277 340 T C 0.227 174.948 174.700 0.035 0.000 0.996 340 T CA -0.446 61.655 62.100 0.002 0.000 0.897 340 T CB 0.313 69.223 68.868 0.070 0.000 1.109 340 T HN 0.258 nan 8.240 nan 0.000 0.534 341 E N 0.937 121.023 120.200 -0.190 0.000 2.113 341 E HA 0.460 4.809 4.350 -0.001 0.000 0.273 341 E C -1.567 174.735 176.600 -0.497 0.000 0.924 341 E CA -0.901 55.384 56.400 -0.191 0.000 0.764 341 E CB 0.747 30.375 29.700 -0.120 0.000 1.104 341 E HN 0.392 nan 8.360 nan 0.000 0.406 342 Y N 2.744 122.898 120.300 -0.244 0.000 2.364 342 Y HA 0.338 4.887 4.550 -0.001 0.000 0.340 342 Y C -0.147 175.609 175.900 -0.239 0.000 0.975 342 Y CA -0.864 57.141 58.100 -0.158 0.000 1.089 342 Y CB 1.378 39.873 38.460 0.059 0.000 1.192 342 Y HN 0.461 nan 8.280 nan 0.000 0.454 343 H N 1.955 121.141 119.070 0.193 0.000 2.539 343 H HA 0.730 5.286 4.556 -0.001 0.000 0.332 343 H C 0.030 175.227 175.328 -0.217 0.000 1.031 343 H CA -0.704 55.347 56.048 0.005 0.000 1.206 343 H CB 1.771 31.535 29.762 0.003 0.000 1.446 343 H HN 0.926 nan 8.280 nan 0.000 0.496 344 G N 0.675 108.990 108.800 -0.807 0.000 2.782 344 G HA2 0.501 4.460 3.960 -0.001 0.000 0.304 344 G HA3 0.501 4.460 3.960 -0.001 0.000 0.304 344 G C -1.367 172.936 174.900 -0.995 0.000 1.315 344 G CA -0.363 44.162 45.100 -0.957 0.000 0.791 344 G HN 0.672 nan 8.290 nan 0.000 0.519 345 c N -1.063 117.304 118.600 -0.389 0.000 3.090 345 c HA 0.674 5.244 4.570 -0.001 0.000 0.305 345 c C -0.762 173.509 174.090 0.301 0.000 1.292 345 c CA -0.614 55.752 56.329 0.061 0.000 1.482 345 c CB 1.329 43.930 42.510 0.151 0.000 1.897 345 c HN 0.778 nan 8.230 nan 0.000 0.469 346 L N 2.770 124.108 121.223 0.193 0.000 2.259 346 L HA 0.428 4.767 4.340 -0.001 0.000 0.288 346 L C 0.175 176.988 176.870 -0.095 0.000 1.051 346 L CA 0.461 55.215 54.840 -0.142 0.000 0.824 346 L CB 0.369 41.904 42.059 -0.874 0.000 1.206 346 L HN 0.794 nan 8.230 nan 0.000 0.429 347 Q N 4.153 123.930 119.800 -0.037 0.000 2.288 347 Q HA 0.504 4.843 4.340 -0.001 0.000 0.258 347 Q C -1.580 174.347 176.000 -0.121 0.000 0.957 347 Q CA -0.247 55.544 55.803 -0.019 0.000 0.919 347 Q CB 0.714 29.463 28.738 0.018 0.000 1.185 347 Q HN 0.739 nan 8.270 nan 0.000 0.408 348 L N 3.880 125.041 121.223 -0.102 0.000 2.356 348 L HA 0.373 4.713 4.340 -0.001 0.000 0.277 348 L C -0.622 176.145 176.870 -0.172 0.000 0.996 348 L CA -0.614 54.107 54.840 -0.198 0.000 0.822 348 L CB 1.846 43.703 42.059 -0.338 0.000 1.256 348 L HN 0.581 nan 8.230 nan 0.000 0.413 349 D N 4.063 124.327 120.400 -0.226 0.000 2.329 349 D HA 0.148 4.787 4.640 -0.001 0.000 0.232 349 D C -0.056 176.166 176.300 -0.130 0.000 1.088 349 D CA -0.070 53.839 54.000 -0.151 0.000 0.835 349 D CB 0.613 41.337 40.800 -0.126 0.000 1.078 349 D HN 0.480 nan 8.370 nan 0.000 0.495 350 N N 3.096 121.762 118.700 -0.056 0.000 2.696 350 N HA -0.109 4.630 4.740 -0.001 0.000 0.256 350 N C -2.277 173.062 175.510 -0.285 0.000 1.031 350 N CA 0.274 53.248 53.050 -0.127 0.000 0.730 350 N CB -0.536 37.866 38.487 -0.141 0.000 0.894 350 N HN 0.490 nan 8.380 nan 0.000 0.544 351 P HA 0.291 nan 4.420 nan 0.000 0.276 351 P C 0.302 177.269 177.300 -0.555 0.000 1.261 351 P CA 0.045 62.710 63.100 -0.724 0.000 0.800 351 P CB 1.187 32.002 31.700 -1.475 0.000 1.066 352 T N -4.374 109.879 114.554 -0.502 0.000 2.647 352 T HA 0.232 4.581 4.350 -0.001 0.000 0.295 352 T C 1.529 176.048 174.700 -0.302 0.000 1.126 352 T CA -0.431 61.487 62.100 -0.303 0.000 1.040 352 T CB 0.160 68.893 68.868 -0.226 0.000 1.472 352 T HN 0.602 nan 8.240 nan 0.000 0.500 353 H N 0.300 119.152 119.070 -0.363 0.000 2.431 353 H HA -0.101 4.454 4.556 -0.001 0.000 0.297 353 H C 1.746 176.776 175.328 -0.496 0.000 1.115 353 H CA 1.888 57.642 56.048 -0.490 0.000 1.277 353 H CB -0.857 28.368 29.762 -0.895 0.000 1.372 353 H HN 0.434 nan 8.280 nan 0.000 0.516 354 M N 1.506 120.380 119.600 -1.211 0.000 2.337 354 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 354 M C 0.580 176.682 176.300 -0.331 0.000 1.067 354 M CA 1.560 56.374 55.300 -0.809 0.000 1.074 354 M CB -0.374 31.796 32.600 -0.718 0.000 1.395 354 M HN 0.370 nan 8.290 nan 0.000 0.431 355 N N -1.104 117.459 118.700 -0.228 0.000 2.205 355 N HA 0.105 4.844 4.740 -0.001 0.000 0.201 355 N C -0.488 175.280 175.510 0.430 0.000 1.128 355 N CA -0.194 52.834 53.050 -0.035 0.000 0.867 355 N CB 0.120 38.427 38.487 -0.300 0.000 0.996 355 N HN 0.229 nan 8.380 nan 0.000 0.503 356 N N 1.151 120.060 118.700 0.349 0.000 2.381 356 N HA 0.365 5.105 4.740 -0.001 0.000 0.241 356 N C 0.812 176.604 175.510 0.472 0.000 1.279 356 N CA 0.970 54.237 53.050 0.362 0.000 0.896 356 N CB 0.597 39.258 38.487 0.289 0.000 1.118 356 N HN 0.312 nan 8.380 nan 0.000 0.438 357 G N 0.156 109.190 108.800 0.390 0.000 2.361 357 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.331 357 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.331 357 G C -1.980 173.074 174.900 0.257 0.000 1.324 357 G CA -0.859 44.384 45.100 0.238 0.000 0.984 357 G HN 0.426 nan 8.290 nan 0.000 0.586 358 D N 0.392 120.814 120.400 0.037 0.000 2.317 358 D HA 0.530 5.169 4.640 -0.001 0.000 0.252 358 D C -0.495 175.868 176.300 0.105 0.000 1.174 358 D CA 0.583 54.652 54.000 0.115 0.000 0.866 358 D CB 0.700 41.523 40.800 0.039 0.000 1.127 358 D HN 0.278 nan 8.370 nan 0.000 0.467 359 Y N 0.576 121.031 120.300 0.258 0.000 2.387 359 Y HA 0.409 4.959 4.550 -0.001 0.000 0.336 359 Y C 0.665 176.802 175.900 0.395 0.000 1.067 359 Y CA -0.516 57.825 58.100 0.401 0.000 1.114 359 Y CB 1.881 40.589 38.460 0.412 0.000 1.208 359 Y HN 0.065 nan 8.280 nan 0.000 0.458 360 T N 4.389 119.283 114.554 0.566 0.000 2.881 360 T HA 0.343 4.692 4.350 -0.001 0.000 0.291 360 T C -1.339 173.427 174.700 0.111 0.000 0.990 360 T CA -0.581 61.697 62.100 0.298 0.000 0.976 360 T CB 0.958 69.943 68.868 0.195 0.000 0.970 360 T HN 0.364 nan 8.240 nan 0.000 0.438 361 L N 4.673 125.728 121.223 -0.280 0.000 2.292 361 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 361 L C -0.976 175.601 176.870 -0.488 0.000 1.065 361 L CA -0.413 53.898 54.840 -0.881 0.000 0.806 361 L CB 0.278 41.621 42.059 -1.192 0.000 1.175 361 L HN 0.638 nan 8.230 nan 0.000 0.431 362 I N 5.581 125.873 120.570 -0.465 0.000 2.382 362 I HA 0.470 4.639 4.170 -0.001 0.000 0.286 362 I C -0.147 175.787 176.117 -0.305 0.000 1.002 362 I CA -0.661 60.461 61.300 -0.295 0.000 1.135 362 I CB 1.676 39.560 38.000 -0.195 0.000 1.288 362 I HN 0.790 nan 8.210 nan 0.000 0.448 363 A N 6.840 129.507 122.820 -0.256 0.000 2.341 363 A HA 0.450 4.769 4.320 -0.001 0.000 0.326 363 A C -0.262 177.224 177.584 -0.163 0.000 1.402 363 A CA -0.460 51.440 52.037 -0.229 0.000 0.957 363 A CB 0.256 19.137 19.000 -0.200 0.000 1.151 363 A HN 0.710 nan 8.150 nan 0.000 0.533 364 K N 2.279 122.584 120.400 -0.157 0.000 2.206 364 K HA 0.486 4.805 4.320 -0.001 0.000 0.264 364 K C -0.612 175.914 176.600 -0.123 0.000 0.967 364 K CA -0.372 55.842 56.287 -0.122 0.000 0.844 364 K CB 0.771 33.206 32.500 -0.109 0.000 1.099 364 K HN 0.805 nan 8.250 nan 0.000 0.441 365 N N 1.063 119.700 118.700 -0.105 0.000 2.494 365 N HA 0.035 4.775 4.740 -0.001 0.000 0.270 365 N C 0.315 175.740 175.510 -0.143 0.000 1.285 365 N CA -0.606 52.372 53.050 -0.121 0.000 0.812 365 N CB 1.516 39.946 38.487 -0.095 0.000 1.557 365 N HN 0.691 nan 8.380 nan 0.000 0.487 366 E N 0.486 120.543 120.200 -0.238 0.000 2.197 366 E HA -0.303 4.046 4.350 -0.001 0.000 0.205 366 E C 0.078 176.439 176.600 -0.398 0.000 1.029 366 E CA 1.813 57.987 56.400 -0.377 0.000 0.828 366 E CB -0.120 29.226 29.700 -0.590 0.000 0.737 366 E HN 0.730 nan 8.360 nan 0.000 0.464 367 Y N -0.890 119.392 120.300 -0.029 0.000 2.457 367 Y HA 0.309 4.858 4.550 -0.001 0.000 0.263 367 Y C 0.949 176.837 175.900 -0.020 0.000 1.164 367 Y CA -0.184 57.909 58.100 -0.013 0.000 1.274 367 Y CB 1.359 39.822 38.460 0.005 0.000 1.097 367 Y HN 0.212 nan 8.280 nan 0.000 0.523 368 G N 0.571 109.407 108.800 0.060 0.000 2.339 368 G HA2 0.234 4.193 3.960 -0.001 0.000 0.275 368 G HA3 0.234 4.193 3.960 -0.001 0.000 0.275 368 G C -1.800 173.091 174.900 -0.016 0.000 1.323 368 G CA -0.864 44.251 45.100 0.025 0.000 0.927 368 G HN 0.087 nan 8.290 nan 0.000 0.486 369 K N -0.705 119.678 120.400 -0.028 0.000 2.522 369 K HA 0.784 5.103 4.320 -0.001 0.000 0.275 369 K C -2.076 174.489 176.600 -0.058 0.000 1.006 369 K CA -0.915 55.338 56.287 -0.057 0.000 0.890 369 K CB 2.870 35.324 32.500 -0.076 0.000 1.475 369 K HN 0.620 nan 8.250 nan 0.000 0.441 370 D N 0.053 120.404 120.400 -0.082 0.000 2.661 370 D HA 0.367 5.006 4.640 -0.001 0.000 0.228 370 D C -1.503 174.731 176.300 -0.110 0.000 1.183 370 D CA -0.274 53.679 54.000 -0.078 0.000 0.844 370 D CB 2.295 43.058 40.800 -0.061 0.000 1.555 370 D HN 0.592 nan 8.370 nan 0.000 0.453 371 E N 1.540 121.682 120.200 -0.096 0.000 2.274 371 E HA 0.340 4.689 4.350 -0.001 0.000 0.269 371 E C -1.001 175.553 176.600 -0.077 0.000 0.891 371 E CA -0.679 55.654 56.400 -0.112 0.000 0.784 371 E CB 2.532 32.159 29.700 -0.122 0.000 1.225 371 E HN 0.143 nan 8.360 nan 0.000 0.412 372 K N 2.448 122.801 120.400 -0.078 0.000 2.371 372 K HA 0.335 4.654 4.320 -0.001 0.000 0.251 372 K C -1.283 175.318 176.600 0.002 0.000 0.934 372 K CA -0.542 55.725 56.287 -0.032 0.000 0.798 372 K CB 2.212 34.698 32.500 -0.024 0.000 1.204 372 K HN 0.442 nan 8.250 nan 0.000 0.427 373 Q N 3.684 123.508 119.800 0.040 0.000 2.399 373 Q HA 0.549 4.888 4.340 -0.001 0.000 0.276 373 Q C -1.443 174.628 176.000 0.120 0.000 1.098 373 Q CA -0.915 54.948 55.803 0.101 0.000 0.827 373 Q CB 1.474 30.260 28.738 0.080 0.000 1.386 373 Q HN 0.490 nan 8.270 nan 0.000 0.443 374 I N 1.224 121.908 120.570 0.189 0.000 2.775 374 I HA 0.259 4.428 4.170 -0.001 0.000 0.295 374 I C -1.204 175.033 176.117 0.202 0.000 1.287 374 I CA -0.190 61.208 61.300 0.164 0.000 1.029 374 I CB 2.423 40.520 38.000 0.160 0.000 1.282 374 I HN 0.708 nan 8.210 nan 0.000 0.426 375 S N 4.532 120.311 115.700 0.132 0.000 2.554 375 S HA 0.872 5.341 4.470 -0.001 0.000 0.278 375 S C -0.397 174.250 174.600 0.079 0.000 1.242 375 S CA -0.300 57.979 58.200 0.131 0.000 1.051 375 S CB 0.945 64.194 63.200 0.081 0.000 0.986 375 S HN 0.720 nan 8.310 nan 0.000 0.502 376 A N 3.307 126.170 122.820 0.072 0.000 2.374 376 A HA 0.633 4.952 4.320 -0.001 0.000 0.305 376 A C -1.268 176.131 177.584 -0.310 0.000 1.053 376 A CA -0.570 51.331 52.037 -0.227 0.000 0.726 376 A CB 0.924 19.667 19.000 -0.429 0.000 1.229 376 A HN 0.979 nan 8.150 nan 0.000 0.431 377 H N 1.788 120.516 119.070 -0.569 0.000 2.727 377 H HA 0.639 5.194 4.556 -0.001 0.000 0.330 377 H C -0.992 173.961 175.328 -0.625 0.000 0.986 377 H CA -0.699 55.109 56.048 -0.400 0.000 1.251 377 H CB 0.674 30.358 29.762 -0.129 0.000 1.493 377 H HN 0.451 nan 8.280 nan 0.000 0.515 378 F N 3.506 123.039 119.950 -0.695 0.000 2.602 378 F HA 0.281 4.807 4.527 -0.001 0.000 0.284 378 F C 0.452 175.847 175.800 -0.674 0.000 1.111 378 F CA 0.187 57.637 58.000 -0.916 0.000 1.405 378 F CB 0.588 38.969 39.000 -1.032 0.000 1.121 378 F HN 0.444 nan 8.300 nan 0.000 0.603 379 M N -1.104 118.151 119.600 -0.575 0.000 2.569 379 M HA 0.538 5.017 4.480 -0.001 0.000 0.287 379 M C -0.604 175.591 176.300 -0.174 0.000 1.130 379 M CA -0.901 54.206 55.300 -0.323 0.000 0.885 379 M CB 0.889 33.435 32.600 -0.089 0.000 1.759 379 M HN -0.071 nan 8.290 nan 0.000 0.515 380 G N 0.923 109.786 108.800 0.105 0.000 2.606 380 G HA2 0.487 4.446 3.960 -0.001 0.000 0.252 380 G HA3 0.487 4.446 3.960 -0.001 0.000 0.252 380 G C -1.293 173.677 174.900 0.117 0.000 1.206 380 G CA -0.473 44.800 45.100 0.289 0.000 0.861 380 G HN 0.701 nan 8.290 nan 0.000 0.561 381 W N -0.223 121.062 121.300 -0.025 0.000 2.158 381 W HA 0.400 5.059 4.660 -0.001 0.000 0.339 381 W C -1.669 174.719 176.519 -0.219 0.000 1.294 381 W CA -1.470 55.719 57.345 -0.259 0.000 1.231 381 W CB -0.481 28.928 29.460 -0.085 0.000 1.143 381 W HN 0.275 nan 8.180 nan 0.000 0.571 382 P HA 0.253 nan 4.420 nan 0.000 0.256 382 P C 0.237 177.558 177.300 0.034 0.000 1.173 382 P CA 1.132 64.207 63.100 -0.043 0.000 0.768 382 P CB -0.008 31.654 31.700 -0.063 0.000 0.758 383 G N 0.000 108.820 108.800 0.033 0.000 5.446 383 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 383 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 383 G CA 0.000 45.122 45.100 0.036 0.000 0.502 383 G HN 0.000 nan 8.290 nan 0.000 0.925