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 1k9j_1_A DATA FIRST_RESID 265 DATA SEQUENCE CRHcPKDWTF FQGNcYFMSN SQRNWHDSVT AcQEVRAQLV VIKTAEEQNF DATA SEQUENCE LQLQTSRSNR FSWMGLSDLN QEGTWQWVDG SPLSPSFQRY WNSGEPNNSG DATA SEQUENCE NEDcAEFSGS GWNDNRcDVD NYWIcKKPAA 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 265 C HA 0.000 nan 4.460 nan 0.000 0.325 265 C C 0.000 174.959 174.990 -0.052 0.000 1.270 265 C CA 0.000 59.006 59.018 -0.019 0.000 1.963 265 C CB 0.000 27.755 27.740 0.024 0.000 2.134 266 R N -0.577 119.774 120.500 -0.248 0.000 2.767 266 R HA 0.279 4.619 4.340 0.001 0.000 0.377 266 R C -0.284 175.761 176.300 -0.425 0.000 1.151 266 R CA -0.315 55.319 56.100 -0.777 0.000 1.046 266 R CB 0.050 29.544 30.300 -1.344 0.000 1.404 266 R HN 0.656 nan 8.270 nan 0.000 0.580 267 H N 0.242 119.201 119.070 -0.186 0.000 2.562 267 H HA 0.385 4.941 4.556 0.001 0.000 0.314 267 H C -0.982 174.341 175.328 -0.007 0.000 1.079 267 H CA -0.283 55.711 56.048 -0.090 0.000 1.349 267 H CB 0.872 30.590 29.762 -0.074 0.000 1.432 267 H HN 0.349 nan 8.280 nan 0.000 0.479 268 c N 6.322 124.646 118.600 -0.459 0.000 2.779 268 c HA 0.441 5.011 4.570 0.001 0.000 0.314 268 c C -2.076 171.742 174.090 -0.453 0.000 1.231 268 c CA -1.302 54.853 56.329 -0.290 0.000 1.652 268 c CB 1.770 44.324 42.510 0.073 0.000 2.198 268 c HN 0.794 nan 8.230 nan 0.000 0.483 269 P HA 0.168 nan 4.420 nan 0.000 0.271 269 P C -0.792 176.512 177.300 0.008 0.000 1.233 269 P CA -0.181 62.740 63.100 -0.298 0.000 0.789 269 P CB 0.370 31.716 31.700 -0.589 0.000 0.951 270 K N 1.906 122.355 120.400 0.081 0.000 2.489 270 K HA -0.025 4.296 4.320 0.001 0.000 0.278 270 K C 0.197 177.000 176.600 0.338 0.000 1.000 270 K CA 0.603 56.989 56.287 0.165 0.000 1.012 270 K CB -0.117 32.456 32.500 0.122 0.000 0.903 270 K HN 0.511 nan 8.250 nan 0.000 0.485 271 D N -0.065 120.505 120.400 0.284 0.000 2.876 271 D HA -0.153 4.487 4.640 0.001 0.000 0.196 271 D C -0.747 175.747 176.300 0.325 0.000 1.014 271 D CA 1.170 55.333 54.000 0.271 0.000 1.012 271 D CB -0.847 40.122 40.800 0.283 0.000 1.080 271 D HN 0.447 nan 8.370 nan 0.000 0.438 272 W N 1.245 122.648 121.300 0.171 0.000 2.449 272 W HA 0.522 5.182 4.660 0.000 0.000 0.331 272 W C 0.663 177.302 176.519 0.200 0.000 1.119 272 W CA -0.090 57.385 57.345 0.216 0.000 1.240 272 W CB 1.015 30.590 29.460 0.191 0.000 1.251 272 W HN -0.356 nan 8.180 nan 0.000 0.576 273 T N 3.360 118.198 114.554 0.473 0.000 2.859 273 T HA 0.404 4.754 4.350 0.001 0.000 0.281 273 T C -1.191 173.851 174.700 0.570 0.000 1.005 273 T CA -0.450 61.920 62.100 0.451 0.000 1.025 273 T CB 0.757 69.857 68.868 0.387 0.000 0.977 273 T HN 0.159 nan 8.240 nan 0.000 0.458 274 F N 3.491 123.630 119.950 0.315 0.000 2.399 274 F HA 0.709 5.236 4.527 0.000 0.000 0.334 274 F C -1.074 174.817 175.800 0.153 0.000 1.097 274 F CA -1.273 56.869 58.000 0.236 0.000 1.076 274 F CB 0.694 39.772 39.000 0.131 0.000 1.162 274 F HN 0.519 nan 8.300 nan 0.000 0.495 275 F N 5.350 124.687 119.950 -1.021 0.000 2.670 275 F HA 0.227 4.754 4.527 0.001 0.000 0.332 275 F C -0.625 174.619 175.800 -0.925 0.000 1.179 275 F CA -0.786 56.591 58.000 -1.038 0.000 1.076 275 F CB 1.113 39.091 39.000 -1.704 0.000 1.322 275 F HN 0.661 nan 8.300 nan 0.000 0.515 276 Q N 4.651 123.602 119.800 -1.413 0.000 2.423 276 Q HA -0.206 4.135 4.340 0.001 0.000 0.332 276 Q C 1.098 176.752 176.000 -0.577 0.000 1.355 276 Q CA 1.341 56.589 55.803 -0.924 0.000 0.947 276 Q CB -1.473 26.658 28.738 -1.012 0.000 1.189 276 Q HN 1.631 nan 8.270 nan 0.000 0.418 277 G N -0.606 107.818 108.800 -0.626 0.000 2.162 277 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 277 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 277 G C -0.094 174.714 174.900 -0.153 0.000 0.976 277 G CA 0.265 45.270 45.100 -0.159 0.000 0.655 277 G HN 0.455 nan 8.290 nan 0.000 0.533 278 N N -1.016 117.477 118.700 -0.346 0.000 2.321 278 N HA 0.597 5.338 4.740 0.001 0.000 0.290 278 N C -0.708 174.729 175.510 -0.121 0.000 1.212 278 N CA -0.031 52.906 53.050 -0.189 0.000 0.767 278 N CB 1.914 40.264 38.487 -0.229 0.000 1.494 278 N HN 0.137 nan 8.380 nan 0.000 0.479 279 c N 1.643 120.203 118.600 -0.067 0.000 2.382 279 c HA 0.581 5.151 4.570 0.001 0.000 0.327 279 c C -0.734 173.480 174.090 0.207 0.000 1.250 279 c CA -0.696 55.767 56.329 0.224 0.000 1.707 279 c CB -0.893 41.764 42.510 0.245 0.000 2.272 279 c HN 0.552 nan 8.230 nan 0.000 0.506 280 Y N 1.326 121.923 120.300 0.496 0.000 2.393 280 Y HA 0.605 5.155 4.550 0.000 0.000 0.341 280 Y C -0.325 175.607 175.900 0.054 0.000 0.988 280 Y CA -0.940 57.351 58.100 0.317 0.000 1.078 280 Y CB 1.146 39.757 38.460 0.251 0.000 1.203 280 Y HN 0.655 nan 8.280 nan 0.000 0.453 281 F N 4.459 124.140 119.950 -0.447 0.000 2.477 281 F HA 0.647 5.173 4.527 -0.000 0.000 0.335 281 F C -1.181 174.312 175.800 -0.512 0.000 1.130 281 F CA -1.260 56.170 58.000 -0.949 0.000 0.948 281 F CB 0.929 38.707 39.000 -2.036 0.000 1.154 281 F HN 0.407 nan 8.300 nan 0.000 0.439 282 M N 6.034 124.939 119.600 -1.159 0.000 2.101 282 M HA 0.272 4.753 4.480 0.001 0.000 0.340 282 M C 0.169 175.602 176.300 -1.444 0.000 1.057 282 M CA -0.728 53.984 55.300 -0.979 0.000 0.984 282 M CB 1.574 33.797 32.600 -0.629 0.000 1.560 282 M HN 0.742 nan 8.290 nan 0.000 0.435 283 S N 1.979 116.875 115.700 -1.341 0.000 2.576 283 S HA 0.161 4.631 4.470 0.001 0.000 0.272 283 S C 0.425 174.668 174.600 -0.595 0.000 1.352 283 S CA -0.225 57.257 58.200 -1.197 0.000 1.021 283 S CB 0.780 62.793 63.200 -1.979 0.000 0.887 283 S HN 0.730 nan 8.310 nan 0.000 0.542 284 N N 0.027 118.521 118.700 -0.344 0.000 2.197 284 N HA 0.198 4.938 4.740 0.001 0.000 0.201 284 N C -0.236 175.312 175.510 0.064 0.000 1.148 284 N CA 0.298 53.295 53.050 -0.089 0.000 0.883 284 N CB 0.547 38.987 38.487 -0.077 0.000 1.012 284 N HN 0.776 nan 8.380 nan 0.000 0.507 285 S N -0.911 114.757 115.700 -0.053 0.000 2.704 285 S HA 0.598 5.069 4.470 0.001 0.000 0.305 285 S C -0.469 174.105 174.600 -0.045 0.000 1.107 285 S CA -0.790 57.422 58.200 0.021 0.000 0.993 285 S CB 2.172 65.473 63.200 0.169 0.000 1.110 285 S HN 0.005 nan 8.310 nan 0.000 0.534 286 Q N 0.015 119.822 119.800 0.011 0.000 2.365 286 Q HA 0.681 5.022 4.340 0.001 0.000 0.269 286 Q C -0.780 175.386 176.000 0.277 0.000 1.061 286 Q CA -0.767 55.054 55.803 0.030 0.000 0.816 286 Q CB 2.238 30.804 28.738 -0.286 0.000 1.325 286 Q HN 0.603 nan 8.270 nan 0.000 0.446 287 R N 0.601 121.330 120.500 0.381 0.000 2.781 287 R HA 0.308 4.648 4.340 0.001 0.000 0.269 287 R C -0.915 175.613 176.300 0.380 0.000 1.025 287 R CA -1.038 55.213 56.100 0.252 0.000 0.914 287 R CB 1.205 31.515 30.300 0.017 0.000 1.236 287 R HN 0.773 nan 8.270 nan 0.000 0.465 288 N N -0.781 118.076 118.700 0.262 0.000 2.381 288 N HA -0.042 4.699 4.740 0.001 0.000 0.254 288 N C 0.518 176.066 175.510 0.064 0.000 1.264 288 N CA -0.495 52.755 53.050 0.333 0.000 0.942 288 N CB 0.436 39.051 38.487 0.214 0.000 1.190 288 N HN 0.658 nan 8.380 nan 0.000 0.495 289 W N 0.021 120.944 121.300 -0.629 0.000 2.335 289 W HA -0.198 4.463 4.660 0.001 0.000 0.311 289 W C 1.962 178.082 176.519 -0.665 0.000 1.213 289 W CA 1.861 58.452 57.345 -1.256 0.000 1.274 289 W CB -0.329 28.151 29.460 -1.633 0.000 1.148 289 W HN 0.575 nan 8.180 nan 0.000 0.498 290 H N -0.565 118.421 119.070 -0.140 0.000 2.319 290 H HA -0.150 4.406 4.556 0.001 0.000 0.299 290 H C 1.649 176.789 175.328 -0.313 0.000 1.092 290 H CA 1.937 57.863 56.048 -0.204 0.000 1.302 290 H CB -0.875 28.873 29.762 -0.023 0.000 1.373 290 H HN 0.151 nan 8.280 nan 0.000 0.497 291 D N 0.094 120.415 120.400 -0.131 0.000 2.269 291 D HA -0.052 4.588 4.640 0.001 0.000 0.208 291 D C 2.152 178.196 176.300 -0.427 0.000 0.963 291 D CA 0.519 54.394 54.000 -0.208 0.000 0.864 291 D CB -0.045 40.680 40.800 -0.125 0.000 0.936 291 D HN 0.177 nan 8.370 nan 0.000 0.505 292 S N -0.276 115.105 115.700 -0.532 0.000 2.387 292 S HA -0.064 4.407 4.470 0.001 0.000 0.226 292 S C 2.296 176.499 174.600 -0.662 0.000 1.026 292 S CA 0.261 58.001 58.200 -0.767 0.000 0.972 292 S CB 0.013 62.952 63.200 -0.435 0.000 0.814 292 S HN 0.082 nan 8.310 nan 0.000 0.477 293 V N 2.512 122.026 119.914 -0.667 0.000 2.287 293 V HA -0.210 3.910 4.120 0.001 0.000 0.248 293 V C 2.884 178.780 176.094 -0.329 0.000 1.053 293 V CA 2.223 64.198 62.300 -0.541 0.000 1.027 293 V CB -1.502 29.927 31.823 -0.658 0.000 0.646 293 V HN 0.748 nan 8.190 nan 0.000 0.447 294 T N -1.345 113.030 114.554 -0.298 0.000 2.951 294 T HA -0.045 4.305 4.350 0.001 0.000 0.268 294 T C 1.899 176.483 174.700 -0.192 0.000 1.073 294 T CA 1.238 63.221 62.100 -0.195 0.000 1.134 294 T CB -0.387 68.391 68.868 -0.150 0.000 0.884 294 T HN 0.459 nan 8.240 nan 0.000 0.479 295 A N 0.747 123.379 122.820 -0.313 0.000 1.902 295 A HA -0.026 4.294 4.320 0.001 0.000 0.217 295 A C 2.712 180.234 177.584 -0.103 0.000 1.181 295 A CA 1.421 53.290 52.037 -0.280 0.000 0.623 295 A CB -1.413 17.177 19.000 -0.683 0.000 0.818 295 A HN 0.689 nan 8.150 nan 0.000 0.443 296 c N -0.795 117.737 118.600 -0.113 0.000 2.440 296 c HA -0.097 4.474 4.570 0.001 0.000 0.278 296 c C 2.850 176.972 174.090 0.053 0.000 1.295 296 c CA 1.063 57.432 56.329 0.066 0.000 1.738 296 c CB -1.381 41.182 42.510 0.087 0.000 1.987 296 c HN 0.671 nan 8.230 nan 0.000 0.492 297 Q N 0.549 120.340 119.800 -0.015 0.000 2.170 297 Q HA -0.202 4.139 4.340 0.001 0.000 0.203 297 Q C 1.916 177.918 176.000 0.004 0.000 0.976 297 Q CA 1.307 57.105 55.803 -0.007 0.000 0.858 297 Q CB -0.237 28.479 28.738 -0.036 0.000 0.907 297 Q HN 0.714 nan 8.270 nan 0.000 0.433 298 E N 0.297 120.497 120.200 -0.000 0.000 2.268 298 E HA -0.109 4.242 4.350 0.001 0.000 0.195 298 E C 1.112 177.729 176.600 0.028 0.000 0.995 298 E CA 1.122 57.527 56.400 0.009 0.000 0.836 298 E CB 0.224 29.927 29.700 0.005 0.000 0.763 298 E HN 0.257 nan 8.360 nan 0.000 0.491 299 V N -1.746 118.205 119.914 0.061 0.000 2.933 299 V HA 0.299 4.420 4.120 0.001 0.000 0.374 299 V C -0.064 176.065 176.094 0.058 0.000 1.321 299 V CA -0.636 61.710 62.300 0.078 0.000 1.290 299 V CB -0.644 31.281 31.823 0.169 0.000 1.346 299 V HN 0.164 nan 8.190 nan 0.000 0.560 300 R N -0.358 120.158 120.500 0.027 0.000 3.416 300 R HA -0.175 4.166 4.340 0.001 0.000 0.263 300 R C 0.379 176.697 176.300 0.031 0.000 1.053 300 R CA 0.874 56.977 56.100 0.004 0.000 0.705 300 R CB -2.161 28.114 30.300 -0.040 0.000 1.124 300 R HN 1.063 nan 8.270 nan 0.000 0.444 301 A N 0.297 123.171 122.820 0.091 0.000 2.548 301 A HA 0.745 5.065 4.320 0.001 0.000 0.282 301 A C -1.112 176.536 177.584 0.105 0.000 1.288 301 A CA -0.563 51.559 52.037 0.141 0.000 0.748 301 A CB 1.804 21.003 19.000 0.331 0.000 1.339 301 A HN 0.200 nan 8.150 nan 0.000 0.475 302 Q N 0.103 119.977 119.800 0.123 0.000 2.315 302 Q HA 0.484 4.824 4.340 0.001 0.000 0.273 302 Q C -1.659 174.417 176.000 0.127 0.000 1.053 302 Q CA -0.647 55.211 55.803 0.090 0.000 0.817 302 Q CB 1.763 30.546 28.738 0.075 0.000 1.326 302 Q HN 0.780 nan 8.270 nan 0.000 0.423 303 L N 4.155 125.431 121.223 0.088 0.000 2.584 303 L HA 0.037 4.377 4.340 0.001 0.000 0.272 303 L C 0.257 177.260 176.870 0.221 0.000 1.195 303 L CA 0.218 55.141 54.840 0.138 0.000 0.920 303 L CB 0.679 42.728 42.059 -0.018 0.000 1.173 303 L HN 0.634 nan 8.230 nan 0.000 0.489 304 V N 7.082 127.167 119.914 0.285 0.000 2.703 304 V HA -0.140 3.981 4.120 0.001 0.000 0.300 304 V C 0.155 176.423 176.094 0.289 0.000 1.063 304 V CA 0.382 62.859 62.300 0.294 0.000 1.240 304 V CB 0.659 32.719 31.823 0.395 0.000 0.845 304 V HN 0.433 nan 8.190 nan 0.000 0.476 305 V N 9.273 129.259 119.914 0.120 0.000 2.328 305 V HA 0.388 4.508 4.120 0.001 0.000 0.278 305 V C 0.353 176.177 176.094 -0.451 0.000 1.021 305 V CA -0.475 61.723 62.300 -0.170 0.000 0.838 305 V CB 1.436 33.211 31.823 -0.080 0.000 0.999 305 V HN 0.718 nan 8.190 nan 0.000 0.447 306 I N 5.465 125.505 120.570 -0.882 0.000 2.452 306 I HA 0.237 4.408 4.170 0.001 0.000 0.287 306 I C 1.035 176.997 176.117 -0.258 0.000 1.079 306 I CA 0.100 61.192 61.300 -0.346 0.000 1.387 306 I CB 0.695 38.675 38.000 -0.033 0.000 1.404 306 I HN 0.639 nan 8.210 nan 0.000 0.522 307 K N 3.251 123.649 120.400 -0.004 0.000 2.367 307 K HA 0.120 4.440 4.320 0.001 0.000 0.195 307 K C 0.332 177.091 176.600 0.264 0.000 1.060 307 K CA 0.287 56.602 56.287 0.048 0.000 1.022 307 K CB 0.646 33.132 32.500 -0.024 0.000 0.894 307 K HN 0.801 nan 8.250 nan 0.000 0.540 308 T N -3.867 110.915 114.554 0.380 0.000 2.883 308 T HA 0.527 4.877 4.350 0.001 0.000 0.301 308 T C 0.799 175.711 174.700 0.352 0.000 1.158 308 T CA -0.619 61.731 62.100 0.416 0.000 1.007 308 T CB 1.993 71.002 68.868 0.235 0.000 1.186 308 T HN -0.083 nan 8.240 nan 0.000 0.499 309 A N 0.865 123.887 122.820 0.336 0.000 1.933 309 A HA 0.005 4.325 4.320 0.001 0.000 0.218 309 A C 1.937 179.570 177.584 0.081 0.000 1.175 309 A CA 1.725 53.851 52.037 0.149 0.000 0.628 309 A CB -1.011 18.141 19.000 0.253 0.000 0.814 309 A HN 0.907 nan 8.150 nan 0.000 0.444 310 E N -0.180 120.114 120.200 0.157 0.000 2.110 310 E HA -0.175 4.175 4.350 0.001 0.000 0.193 310 E C 1.900 178.602 176.600 0.170 0.000 0.988 310 E CA 1.366 57.880 56.400 0.189 0.000 0.804 310 E CB -0.210 29.648 29.700 0.263 0.000 0.745 310 E HN 0.832 nan 8.360 nan 0.000 0.458 311 E N 0.235 120.558 120.200 0.205 0.000 2.072 311 E HA -0.260 4.090 4.350 0.001 0.000 0.190 311 E C 2.028 178.607 176.600 -0.037 0.000 0.982 311 E CA 1.018 57.501 56.400 0.137 0.000 0.803 311 E CB 0.066 29.912 29.700 0.244 0.000 0.755 311 E HN 0.091 nan 8.360 nan 0.000 0.453 312 Q N 1.231 120.985 119.800 -0.075 0.000 2.096 312 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 312 Q C 1.672 177.553 176.000 -0.197 0.000 0.982 312 Q CA 2.136 57.827 55.803 -0.186 0.000 0.850 312 Q CB -0.351 28.017 28.738 -0.616 0.000 0.901 312 Q HN 0.256 nan 8.270 nan 0.000 0.422 313 N N -0.240 118.357 118.700 -0.173 0.000 2.084 313 N HA -0.158 4.583 4.740 0.001 0.000 0.190 313 N C 1.560 176.931 175.510 -0.231 0.000 1.030 313 N CA 1.470 54.428 53.050 -0.153 0.000 0.849 313 N CB -0.703 37.741 38.487 -0.072 0.000 1.012 313 N HN 0.403 nan 8.380 nan 0.000 0.423 314 F N 1.778 121.421 119.950 -0.512 0.000 2.095 314 F HA -0.130 4.397 4.527 0.001 0.000 0.298 314 F C 2.085 177.531 175.800 -0.589 0.000 1.104 314 F CA 1.269 58.826 58.000 -0.739 0.000 1.232 314 F CB -0.281 37.779 39.000 -1.567 0.000 0.987 314 F HN -0.062 nan 8.300 nan 0.000 0.475 315 L N -0.199 120.681 121.223 -0.571 0.000 2.072 315 L HA -0.177 4.164 4.340 0.001 0.000 0.205 315 L C 2.494 178.999 176.870 -0.608 0.000 1.079 315 L CA 1.282 55.720 54.840 -0.669 0.000 0.752 315 L CB -0.792 41.017 42.059 -0.416 0.000 0.906 315 L HN 0.195 nan 8.230 nan 0.000 0.436 316 Q N 0.322 119.919 119.800 -0.339 0.000 2.170 316 Q HA -0.146 4.194 4.340 0.001 0.000 0.203 316 Q C 2.128 177.961 176.000 -0.279 0.000 0.976 316 Q CA 1.507 57.188 55.803 -0.203 0.000 0.858 316 Q CB -0.161 28.535 28.738 -0.070 0.000 0.907 316 Q HN 0.454 nan 8.270 nan 0.000 0.433 317 L N -0.379 120.633 121.223 -0.352 0.000 2.072 317 L HA -0.185 4.155 4.340 0.001 0.000 0.205 317 L C 2.384 179.013 176.870 -0.401 0.000 1.079 317 L CA 0.962 55.602 54.840 -0.332 0.000 0.752 317 L CB -0.409 41.453 42.059 -0.328 0.000 0.906 317 L HN 0.266 nan 8.230 nan 0.000 0.436 318 Q N -0.329 119.128 119.800 -0.572 0.000 2.050 318 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 318 Q C 2.318 178.038 176.000 -0.467 0.000 0.980 318 Q CA 2.299 57.761 55.803 -0.567 0.000 0.840 318 Q CB -0.717 27.569 28.738 -0.754 0.000 0.898 318 Q HN 0.639 nan 8.270 nan 0.000 0.424 319 T N -0.995 113.263 114.554 -0.492 0.000 2.812 319 T HA -0.101 4.250 4.350 0.001 0.000 0.264 319 T C 2.178 176.694 174.700 -0.307 0.000 1.042 319 T CA 1.607 63.457 62.100 -0.416 0.000 1.140 319 T CB -0.402 68.192 68.868 -0.456 0.000 0.870 319 T HN 0.322 nan 8.240 nan 0.000 0.445 320 S N 1.978 117.524 115.700 -0.255 0.000 2.402 320 S HA -0.034 4.437 4.470 0.001 0.000 0.229 320 S C 2.196 176.667 174.600 -0.215 0.000 1.021 320 S CA 0.369 58.447 58.200 -0.203 0.000 0.974 320 S CB -0.517 62.592 63.200 -0.151 0.000 0.800 320 S HN 0.554 nan 8.310 nan 0.000 0.484 321 R N 1.467 121.827 120.500 -0.234 0.000 2.236 321 R HA 0.091 4.432 4.340 0.001 0.000 0.208 321 R C 2.395 178.555 176.300 -0.233 0.000 1.036 321 R CA 1.094 57.066 56.100 -0.213 0.000 1.001 321 R CB -0.291 29.883 30.300 -0.210 0.000 0.896 321 R HN 0.716 nan 8.270 nan 0.000 0.464 322 S N 0.226 115.756 115.700 -0.283 0.000 2.501 322 S HA -0.000 4.470 4.470 0.001 0.000 0.220 322 S C 0.524 174.933 174.600 -0.319 0.000 0.997 322 S CA -0.216 57.795 58.200 -0.316 0.000 0.919 322 S CB 0.049 63.015 63.200 -0.389 0.000 0.778 322 S HN 0.258 nan 8.310 nan 0.000 0.523 323 N N 1.369 119.888 118.700 -0.302 0.000 2.735 323 N HA -0.137 4.604 4.740 0.001 0.000 0.248 323 N C -0.618 174.659 175.510 -0.388 0.000 1.083 323 N CA 0.836 53.700 53.050 -0.310 0.000 0.703 323 N CB -1.144 37.202 38.487 -0.234 0.000 1.005 323 N HN 0.647 nan 8.380 nan 0.000 0.550 324 R N -0.695 119.544 120.500 -0.435 0.000 2.807 324 R HA 0.518 4.858 4.340 0.001 0.000 0.276 324 R C -0.492 175.609 176.300 -0.331 0.000 0.979 324 R CA -0.608 55.245 56.100 -0.412 0.000 0.928 324 R CB 1.064 30.988 30.300 -0.627 0.000 1.191 324 R HN -0.052 nan 8.270 nan 0.000 0.471 325 F N 0.704 120.683 119.950 0.049 0.000 2.411 325 F HA 0.318 4.846 4.527 0.001 0.000 0.355 325 F C 0.325 176.147 175.800 0.036 0.000 1.117 325 F CA -0.045 57.967 58.000 0.019 0.000 1.139 325 F CB 1.654 40.623 39.000 -0.052 0.000 1.120 325 F HN 0.243 nan 8.300 nan 0.000 0.493 326 S N 2.493 118.338 115.700 0.242 0.000 2.521 326 S HA 0.362 4.832 4.470 0.001 0.000 0.295 326 S C -1.098 173.738 174.600 0.393 0.000 1.098 326 S CA -0.939 57.412 58.200 0.252 0.000 0.999 326 S CB 0.961 64.282 63.200 0.202 0.000 1.034 326 S HN 0.530 nan 8.310 nan 0.000 0.483 327 W N 3.855 125.406 121.300 0.419 0.000 2.170 327 W HA 0.464 5.125 4.660 0.001 0.000 0.336 327 W C 0.563 177.320 176.519 0.396 0.000 1.283 327 W CA -0.807 56.775 57.345 0.395 0.000 1.224 327 W CB 0.484 30.190 29.460 0.410 0.000 1.132 327 W HN 0.517 nan 8.180 nan 0.000 0.571 328 M N 1.168 121.126 119.600 0.596 0.000 2.690 328 M HA 0.710 5.191 4.480 0.001 0.000 0.302 328 M C 0.427 177.025 176.300 0.497 0.000 1.234 328 M CA -0.917 54.641 55.300 0.430 0.000 0.853 328 M CB 1.600 34.210 32.600 0.016 0.000 1.748 328 M HN 0.478 nan 8.290 nan 0.000 0.469 329 G N 1.891 110.989 108.800 0.496 0.000 3.401 329 G HA2 0.448 4.408 3.960 0.001 0.000 0.251 329 G HA3 0.448 4.408 3.960 0.001 0.000 0.251 329 G C -1.149 174.091 174.900 0.566 0.000 0.960 329 G CA -0.080 45.338 45.100 0.530 0.000 1.900 329 G HN 0.538 nan 8.290 nan 0.000 0.645 330 L N 1.265 122.697 121.223 0.348 0.000 2.431 330 L HA 0.816 5.156 4.340 0.001 0.000 0.266 330 L C -0.345 176.528 176.870 0.006 0.000 0.978 330 L CA -0.451 54.347 54.840 -0.070 0.000 0.822 330 L CB 2.430 44.059 42.059 -0.716 0.000 1.310 330 L HN 0.228 nan 8.230 nan 0.000 0.409 331 S N 1.317 117.017 115.700 -0.000 0.000 2.565 331 S HA 0.573 5.043 4.470 0.001 0.000 0.269 331 S C -1.197 173.111 174.600 -0.487 0.000 1.153 331 S CA -0.237 57.797 58.200 -0.277 0.000 0.835 331 S CB 1.666 64.387 63.200 -0.799 0.000 1.122 331 S HN 0.721 nan 8.310 nan 0.000 0.462 332 D N 1.063 120.848 120.400 -1.024 0.000 2.696 332 D HA 0.211 4.852 4.640 0.001 0.000 0.269 332 D C 1.025 176.959 176.300 -0.610 0.000 1.319 332 D CA -0.456 52.925 54.000 -1.031 0.000 0.826 332 D CB -0.390 39.312 40.800 -1.830 0.000 1.086 332 D HN 0.469 nan 8.370 nan 0.000 0.481 333 L N -0.117 120.834 121.223 -0.454 0.000 2.083 333 L HA -0.130 4.211 4.340 0.001 0.000 0.209 333 L C 2.397 179.148 176.870 -0.197 0.000 1.083 333 L CA 0.936 55.604 54.840 -0.288 0.000 0.752 333 L CB -0.403 41.528 42.059 -0.213 0.000 0.899 333 L HN 0.164 nan 8.230 nan 0.000 0.433 334 N N -0.394 118.200 118.700 -0.177 0.000 2.135 334 N HA -0.116 4.625 4.740 0.001 0.000 0.186 334 N C 0.704 176.135 175.510 -0.131 0.000 1.027 334 N CA 0.854 53.833 53.050 -0.119 0.000 0.849 334 N CB 0.334 38.772 38.487 -0.082 0.000 1.002 334 N HN 0.173 nan 8.380 nan 0.000 0.425 335 Q N 1.005 120.698 119.800 -0.179 0.000 2.350 335 Q HA 0.155 4.496 4.340 0.001 0.000 0.255 335 Q C -1.715 174.140 176.000 -0.242 0.000 0.951 335 Q CA -0.514 55.189 55.803 -0.165 0.000 0.751 335 Q CB 1.278 29.945 28.738 -0.118 0.000 1.296 335 Q HN -0.064 nan 8.270 nan 0.000 0.453 336 E N 2.519 122.584 120.200 -0.226 0.000 2.694 336 E HA 0.270 4.621 4.350 0.001 0.000 0.250 336 E C 0.944 177.403 176.600 -0.236 0.000 0.963 336 E CA 2.123 58.366 56.400 -0.263 0.000 0.949 336 E CB -0.167 29.427 29.700 -0.176 0.000 0.911 336 E HN 0.819 nan 8.360 nan 0.000 0.500 337 G N 3.414 112.017 108.800 -0.327 0.000 2.232 337 G HA2 -0.228 3.732 3.960 0.001 0.000 0.226 337 G HA3 -0.228 3.732 3.960 0.001 0.000 0.226 337 G C 0.329 175.151 174.900 -0.130 0.000 0.996 337 G CA 0.152 45.154 45.100 -0.164 0.000 0.626 337 G HN 0.644 nan 8.290 nan 0.000 0.509 338 T N 1.479 115.885 114.554 -0.248 0.000 2.853 338 T HA 0.483 4.833 4.350 0.001 0.000 0.317 338 T C -0.391 174.174 174.700 -0.225 0.000 1.059 338 T CA -0.335 61.699 62.100 -0.111 0.000 0.954 338 T CB 0.376 69.201 68.868 -0.071 0.000 0.994 338 T HN 0.305 nan 8.240 nan 0.000 0.479 339 W N 3.034 124.345 121.300 0.017 0.000 2.272 339 W HA 0.427 5.088 4.660 0.001 0.000 0.318 339 W C 0.580 177.046 176.519 -0.088 0.000 1.255 339 W CA -0.628 56.701 57.345 -0.027 0.000 1.200 339 W CB 0.650 30.152 29.460 0.071 0.000 1.170 339 W HN 0.308 nan 8.180 nan 0.000 0.549 340 Q N 2.299 122.120 119.800 0.035 0.000 2.347 340 Q HA 0.244 4.585 4.340 0.001 0.000 0.271 340 Q C -1.106 174.892 176.000 -0.004 0.000 1.064 340 Q CA -0.978 54.838 55.803 0.022 0.000 0.800 340 Q CB 1.840 30.607 28.738 0.047 0.000 1.304 340 Q HN 0.523 nan 8.270 nan 0.000 0.438 341 W N 1.080 122.496 121.300 0.193 0.000 2.237 341 W HA 0.163 4.823 4.660 0.000 0.000 0.335 341 W C 1.799 178.422 176.519 0.174 0.000 1.230 341 W CA -0.613 56.846 57.345 0.189 0.000 1.253 341 W CB 0.760 30.318 29.460 0.163 0.000 1.129 341 W HN 0.514 nan 8.180 nan 0.000 0.590 342 V N -0.448 119.740 119.914 0.457 0.000 3.078 342 V HA -0.224 3.897 4.120 0.001 0.000 0.265 342 V C 1.305 177.534 176.094 0.225 0.000 1.122 342 V CA 2.021 64.501 62.300 0.302 0.000 1.141 342 V CB -0.724 31.240 31.823 0.235 0.000 0.735 342 V HN 0.727 nan 8.190 nan 0.000 0.498 343 D N 0.454 121.004 120.400 0.250 0.000 2.328 343 D HA 0.210 4.850 4.640 0.001 0.000 0.226 343 D C 1.625 178.017 176.300 0.155 0.000 1.066 343 D CA 0.759 54.856 54.000 0.162 0.000 0.861 343 D CB 0.270 41.143 40.800 0.121 0.000 0.912 343 D HN 0.813 nan 8.370 nan 0.000 0.521 344 G N 0.329 109.245 108.800 0.193 0.000 2.195 344 G HA2 -0.268 3.692 3.960 0.001 0.000 0.246 344 G HA3 -0.268 3.692 3.960 0.001 0.000 0.246 344 G C 0.327 175.333 174.900 0.176 0.000 0.984 344 G CA 0.346 45.540 45.100 0.157 0.000 0.633 344 G HN 0.794 nan 8.290 nan 0.000 0.525 345 S N 1.309 117.156 115.700 0.244 0.000 2.585 345 S HA 0.776 5.246 4.470 0.001 0.000 0.277 345 S C -1.941 172.882 174.600 0.370 0.000 1.241 345 S CA -1.022 57.334 58.200 0.260 0.000 1.041 345 S CB 2.869 66.201 63.200 0.219 0.000 0.987 345 S HN 0.365 nan 8.310 nan 0.000 0.512 346 P HA 0.266 nan 4.420 nan 0.000 0.278 346 P C -0.654 176.848 177.300 0.336 0.000 1.258 346 P CA -0.807 62.440 63.100 0.245 0.000 0.811 346 P CB 0.570 32.368 31.700 0.163 0.000 1.063 347 L N 2.045 123.418 121.223 0.249 0.000 2.418 347 L HA 0.156 4.496 4.340 0.001 0.000 0.274 347 L C 0.528 177.574 176.870 0.292 0.000 1.135 347 L CA 0.353 55.394 54.840 0.335 0.000 0.870 347 L CB -0.334 41.892 42.059 0.279 0.000 1.154 347 L HN 0.446 nan 8.230 nan 0.000 0.462 348 S N 4.795 120.631 115.700 0.226 0.000 2.585 348 S HA 0.367 4.838 4.470 0.001 0.000 0.273 348 S C -1.770 172.920 174.600 0.150 0.000 1.339 348 S CA -0.802 57.452 58.200 0.090 0.000 1.028 348 S CB 0.607 63.730 63.200 -0.127 0.000 0.906 348 S HN 0.642 nan 8.310 nan 0.000 0.528 349 P HA -0.121 nan 4.420 nan 0.000 0.218 349 P C 1.766 179.134 177.300 0.113 0.000 1.148 349 P CA 1.601 64.771 63.100 0.118 0.000 0.822 349 P CB -0.177 31.572 31.700 0.081 0.000 0.784 350 S N -1.653 114.111 115.700 0.107 0.000 2.402 350 S HA -0.115 4.355 4.470 0.001 0.000 0.229 350 S C 1.854 176.594 174.600 0.232 0.000 1.021 350 S CA 0.945 59.223 58.200 0.130 0.000 0.974 350 S CB -1.765 61.518 63.200 0.138 0.000 0.800 350 S HN 0.160 nan 8.310 nan 0.000 0.484 351 F N 1.795 121.769 119.950 0.040 0.000 2.661 351 F HA 0.083 4.611 4.527 0.001 0.000 0.298 351 F C 2.621 178.299 175.800 -0.203 0.000 1.137 351 F CA -0.136 57.883 58.000 0.032 0.000 1.454 351 F CB -0.036 39.199 39.000 0.392 0.000 1.103 351 F HN 0.204 nan 8.300 nan 0.000 0.577 352 Q N 0.962 120.821 119.800 0.098 0.000 2.297 352 Q HA -0.198 4.142 4.340 0.001 0.000 0.208 352 Q C 2.036 177.983 176.000 -0.088 0.000 0.981 352 Q CA 1.166 57.028 55.803 0.099 0.000 0.876 352 Q CB -0.512 28.355 28.738 0.215 0.000 0.921 352 Q HN 0.605 nan 8.270 nan 0.000 0.446 353 R N -0.917 119.399 120.500 -0.306 0.000 2.241 353 R HA -0.115 4.226 4.340 0.001 0.000 0.224 353 R C 1.358 177.313 176.300 -0.576 0.000 1.101 353 R CA 1.141 56.998 56.100 -0.405 0.000 0.995 353 R CB -0.631 29.379 30.300 -0.484 0.000 0.870 353 R HN 0.274 nan 8.270 nan 0.000 0.463 354 Y N -0.186 119.712 120.300 -0.670 0.000 2.516 354 Y HA 0.009 4.559 4.550 0.001 0.000 0.291 354 Y C 0.473 175.847 175.900 -0.876 0.000 1.131 354 Y CA -0.571 56.875 58.100 -1.090 0.000 1.281 354 Y CB -0.023 37.110 38.460 -2.212 0.000 1.013 354 Y HN 0.022 nan 8.280 nan 0.000 0.554 355 W N 2.362 123.450 121.300 -0.352 0.000 2.193 355 W HA 0.002 4.663 4.660 0.001 0.000 0.338 355 W C 0.377 176.837 176.519 -0.098 0.000 1.310 355 W CA -0.645 56.618 57.345 -0.137 0.000 1.243 355 W CB 0.193 29.590 29.460 -0.105 0.000 1.165 355 W HN -0.059 nan 8.180 nan 0.000 0.566 356 N N 1.361 120.209 118.700 0.247 0.000 2.371 356 N HA 0.010 4.750 4.740 0.001 0.000 0.243 356 N C 0.010 175.585 175.510 0.109 0.000 1.287 356 N CA -0.107 53.025 53.050 0.137 0.000 0.911 356 N CB 0.438 39.011 38.487 0.144 0.000 1.142 356 N HN 0.386 nan 8.380 nan 0.000 0.451 357 S N -0.776 114.961 115.700 0.062 0.000 2.552 357 S HA 0.280 4.751 4.470 0.001 0.000 0.289 357 S C 1.300 175.920 174.600 0.033 0.000 1.304 357 S CA 0.090 58.312 58.200 0.038 0.000 1.063 357 S CB 0.375 63.589 63.200 0.023 0.000 0.848 357 S HN 0.900 nan 8.310 nan 0.000 0.499 358 G N 1.230 110.037 108.800 0.013 0.000 2.179 358 G HA2 -0.192 3.769 3.960 0.001 0.000 0.260 358 G HA3 -0.192 3.769 3.960 0.001 0.000 0.260 358 G C -0.178 174.706 174.900 -0.027 0.000 0.977 358 G CA 0.349 45.446 45.100 -0.005 0.000 0.641 358 G HN 0.784 nan 8.290 nan 0.000 0.533 359 E N 0.659 120.844 120.200 -0.025 0.000 2.244 359 E HA 0.531 4.881 4.350 0.001 0.000 0.266 359 E C -2.559 173.845 176.600 -0.327 0.000 0.914 359 E CA -1.926 54.410 56.400 -0.108 0.000 0.794 359 E CB 2.202 31.925 29.700 0.038 0.000 1.210 359 E HN 0.209 nan 8.360 nan 0.000 0.414 360 P HA 0.160 nan 4.420 nan 0.000 0.285 360 P C -0.038 177.120 177.300 -0.236 0.000 1.259 360 P CA -0.306 62.454 63.100 -0.567 0.000 0.794 360 P CB 0.698 31.858 31.700 -0.900 0.000 0.940 361 N N 1.718 120.343 118.700 -0.125 0.000 2.205 361 N HA -0.059 4.681 4.740 0.001 0.000 0.201 361 N C 0.451 175.935 175.510 -0.043 0.000 1.128 361 N CA -0.384 52.624 53.050 -0.069 0.000 0.867 361 N CB -1.012 37.448 38.487 -0.045 0.000 0.996 361 N HN 0.259 nan 8.380 nan 0.000 0.503 362 N N 0.316 118.999 118.700 -0.028 0.000 2.708 362 N HA -0.230 4.510 4.740 0.001 0.000 0.251 362 N C -1.101 174.398 175.510 -0.017 0.000 1.017 362 N CA 0.686 53.727 53.050 -0.016 0.000 0.742 362 N CB -1.565 36.901 38.487 -0.037 0.000 0.943 362 N HN 0.374 nan 8.380 nan 0.000 0.539 363 S N -0.058 115.636 115.700 -0.010 0.000 2.507 363 S HA 0.392 4.863 4.470 0.001 0.000 0.299 363 S C 1.418 176.014 174.600 -0.006 0.000 1.214 363 S CA 0.744 58.938 58.200 -0.010 0.000 1.137 363 S CB -0.683 62.512 63.200 -0.009 0.000 1.009 363 S HN 1.048 nan 8.310 nan 0.000 0.512 364 G N 4.141 112.935 108.800 -0.010 0.000 2.160 364 G HA2 -0.338 3.622 3.960 0.001 0.000 0.251 364 G HA3 -0.338 3.622 3.960 0.001 0.000 0.251 364 G C 0.174 175.069 174.900 -0.009 0.000 1.008 364 G CA 0.306 45.401 45.100 -0.007 0.000 0.724 364 G HN 1.450 nan 8.290 nan 0.000 0.514 365 N N -0.664 118.026 118.700 -0.018 0.000 2.483 365 N HA -0.131 4.609 4.740 0.001 0.000 0.280 365 N C -0.481 175.017 175.510 -0.021 0.000 1.315 365 N CA 1.458 54.490 53.050 -0.031 0.000 0.637 365 N CB -0.885 37.580 38.487 -0.036 0.000 0.893 365 N HN 0.788 nan 8.380 nan 0.000 0.535 366 E N 1.557 121.751 120.200 -0.010 0.000 2.114 366 E HA 0.265 4.615 4.350 0.001 0.000 0.266 366 E C -0.580 176.026 176.600 0.010 0.000 0.896 366 E CA -0.713 55.705 56.400 0.030 0.000 0.750 366 E CB 0.925 30.672 29.700 0.077 0.000 1.121 366 E HN 0.316 nan 8.360 nan 0.000 0.413 367 D N 1.655 122.002 120.400 -0.089 0.000 2.479 367 D HA 0.135 4.776 4.640 0.001 0.000 0.218 367 D C -0.571 175.530 176.300 -0.332 0.000 1.177 367 D CA 0.070 53.902 54.000 -0.279 0.000 0.830 367 D CB 0.347 40.932 40.800 -0.357 0.000 1.014 367 D HN 0.236 nan 8.370 nan 0.000 0.503 368 c N 1.057 119.563 118.600 -0.156 0.000 2.563 368 c HA 0.845 5.415 4.570 0.001 0.000 0.314 368 c C 0.309 174.509 174.090 0.183 0.000 1.199 368 c CA -1.047 55.034 56.329 -0.413 0.000 1.564 368 c CB 1.356 43.158 42.510 -1.180 0.000 2.173 368 c HN 0.312 nan 8.230 nan 0.000 0.485 369 A N 2.479 125.396 122.820 0.162 0.000 2.309 369 A HA 0.733 5.054 4.320 0.001 0.000 0.298 369 A C -0.261 177.474 177.584 0.252 0.000 1.165 369 A CA -0.280 51.835 52.037 0.131 0.000 0.821 369 A CB 0.446 19.265 19.000 -0.302 0.000 1.102 369 A HN 0.928 nan 8.150 nan 0.000 0.500 370 E N 1.397 121.679 120.200 0.137 0.000 2.312 370 E HA 0.625 4.975 4.350 0.001 0.000 0.267 370 E C -1.665 174.914 176.600 -0.035 0.000 0.894 370 E CA -0.702 55.759 56.400 0.101 0.000 0.773 370 E CB 1.131 30.838 29.700 0.011 0.000 1.241 370 E HN 0.375 nan 8.360 nan 0.000 0.432 371 F N 1.345 121.347 119.950 0.086 0.000 2.427 371 F HA 0.317 4.845 4.527 0.001 0.000 0.352 371 F C 0.611 176.530 175.800 0.198 0.000 1.100 371 F CA 0.116 58.184 58.000 0.113 0.000 1.191 371 F CB 1.687 40.708 39.000 0.034 0.000 1.128 371 F HN 0.375 nan 8.300 nan 0.000 0.533 372 S N 2.796 118.726 115.700 0.384 0.000 2.776 372 S HA 0.581 5.051 4.470 0.001 0.000 0.284 372 S C 0.172 174.907 174.600 0.225 0.000 1.160 372 S CA 0.054 58.484 58.200 0.383 0.000 1.051 372 S CB 0.366 63.848 63.200 0.470 0.000 1.037 372 S HN 1.265 nan 8.310 nan 0.000 0.485 373 G N 4.236 113.083 108.800 0.077 0.000 2.596 373 G HA2 -0.348 3.612 3.960 0.001 0.000 0.304 373 G HA3 -0.348 3.612 3.960 0.001 0.000 0.304 373 G C 1.106 176.030 174.900 0.041 0.000 1.189 373 G CA 1.048 46.165 45.100 0.029 0.000 0.986 373 G HN 1.920 nan 8.290 nan 0.000 0.548 374 S N 0.696 116.424 115.700 0.047 0.000 2.593 374 S HA 0.549 5.019 4.470 0.001 0.000 0.217 374 S C 1.138 175.771 174.600 0.054 0.000 0.966 374 S CA 1.014 59.233 58.200 0.031 0.000 0.914 374 S CB 0.357 63.563 63.200 0.010 0.000 0.776 374 S HN 2.186 nan 8.310 nan 0.000 0.523 375 G N -0.118 108.747 108.800 0.109 0.000 2.933 375 G HA2 0.510 4.470 3.960 0.001 0.000 0.203 375 G HA3 0.510 4.470 3.960 0.001 0.000 0.203 375 G C -1.783 173.295 174.900 0.297 0.000 1.170 375 G CA -0.841 44.310 45.100 0.085 0.000 0.880 375 G HN 0.268 nan 8.290 nan 0.000 0.573 376 W N 0.116 121.401 121.300 -0.025 0.000 2.639 376 W HA 0.754 5.415 4.660 0.000 0.000 0.347 376 W C -0.363 176.257 176.519 0.168 0.000 1.067 376 W CA -1.376 55.911 57.345 -0.098 0.000 1.218 376 W CB 1.364 30.501 29.460 -0.538 0.000 1.393 376 W HN 0.558 nan 8.180 nan 0.000 0.557 377 N N 1.237 120.190 118.700 0.421 0.000 2.264 377 N HA 0.228 4.968 4.740 0.001 0.000 0.288 377 N C -1.641 174.072 175.510 0.337 0.000 1.094 377 N CA -0.472 52.797 53.050 0.365 0.000 0.817 377 N CB 1.572 40.180 38.487 0.202 0.000 1.604 377 N HN 0.324 nan 8.380 nan 0.000 0.473 378 D N 1.228 121.767 120.400 0.232 0.000 2.225 378 D HA 0.305 4.946 4.640 0.001 0.000 0.248 378 D C -0.684 175.721 176.300 0.175 0.000 1.096 378 D CA -0.194 53.940 54.000 0.222 0.000 0.863 378 D CB 0.934 41.835 40.800 0.168 0.000 1.156 378 D HN 0.390 nan 8.370 nan 0.000 0.450 379 N N 1.100 119.945 118.700 0.242 0.000 2.509 379 N HA 0.304 5.044 4.740 0.001 0.000 0.280 379 N C -0.864 174.791 175.510 0.241 0.000 1.306 379 N CA -0.711 52.452 53.050 0.188 0.000 0.782 379 N CB 2.207 40.767 38.487 0.121 0.000 1.493 379 N HN 0.258 nan 8.380 nan 0.000 0.498 380 R N 0.421 121.031 120.500 0.185 0.000 2.489 380 R HA 0.135 4.476 4.340 0.001 0.000 0.287 380 R C 0.927 177.369 176.300 0.236 0.000 1.053 380 R CA -0.159 56.029 56.100 0.148 0.000 1.036 380 R CB 0.198 30.561 30.300 0.103 0.000 0.966 380 R HN 0.605 nan 8.270 nan 0.000 0.432 381 c N 1.575 120.203 118.600 0.046 0.000 2.419 381 c HA -0.091 4.480 4.570 0.001 0.000 0.283 381 c C 1.564 175.705 174.090 0.085 0.000 1.373 381 c CA 0.740 56.999 56.329 -0.117 0.000 1.781 381 c CB -0.971 41.355 42.510 -0.307 0.000 1.886 381 c HN 0.852 nan 8.230 nan 0.000 0.520 382 D N 0.328 120.829 120.400 0.169 0.000 2.340 382 D HA 0.049 4.689 4.640 0.001 0.000 0.220 382 D C 0.422 176.860 176.300 0.231 0.000 1.039 382 D CA 0.189 54.305 54.000 0.194 0.000 0.866 382 D CB -0.442 40.442 40.800 0.141 0.000 0.913 382 D HN 0.231 nan 8.370 nan 0.000 0.523 383 V N 1.240 121.351 119.914 0.329 0.000 2.649 383 V HA 0.083 4.203 4.120 0.001 0.000 0.292 383 V C 0.328 176.643 176.094 0.367 0.000 1.055 383 V CA -0.508 61.962 62.300 0.284 0.000 1.023 383 V CB 1.342 33.295 31.823 0.217 0.000 0.992 383 V HN 0.073 nan 8.190 nan 0.000 0.480 384 D N 3.863 124.377 120.400 0.191 0.000 2.317 384 D HA 0.330 4.970 4.640 0.001 0.000 0.252 384 D C -0.255 176.047 176.300 0.002 0.000 1.174 384 D CA 0.140 54.240 54.000 0.165 0.000 0.866 384 D CB 0.871 41.718 40.800 0.080 0.000 1.127 384 D HN 0.447 nan 8.370 nan 0.000 0.467 385 N N 0.939 119.626 118.700 -0.022 0.000 2.571 385 N HA 0.290 5.031 4.740 0.001 0.000 0.273 385 N C -0.777 174.666 175.510 -0.111 0.000 1.340 385 N CA -0.566 52.291 53.050 -0.322 0.000 0.789 385 N CB 0.944 38.781 38.487 -1.083 0.000 1.514 385 N HN 0.182 nan 8.380 nan 0.000 0.499 386 Y N -0.316 119.990 120.300 0.010 0.000 2.281 386 Y HA 0.353 4.903 4.550 -0.000 0.000 0.337 386 Y C 0.404 176.438 175.900 0.223 0.000 1.304 386 Y CA 0.039 58.151 58.100 0.020 0.000 1.465 386 Y CB 0.565 38.929 38.460 -0.161 0.000 1.350 386 Y HN 0.548 nan 8.280 nan 0.000 0.575 387 W N -0.435 121.008 121.300 0.238 0.000 3.062 387 W HA 0.811 5.473 4.660 0.002 0.000 0.336 387 W C -2.479 174.122 176.519 0.137 0.000 1.224 387 W CA -1.469 56.030 57.345 0.257 0.000 1.159 387 W CB 0.592 30.230 29.460 0.296 0.000 1.454 387 W HN 0.203 nan 8.180 nan 0.000 0.569 388 I N 2.931 123.742 120.570 0.403 0.000 2.447 388 I HA 0.388 4.558 4.170 0.001 0.000 0.287 388 I C -0.637 175.700 176.117 0.366 0.000 1.023 388 I CA -0.624 60.809 61.300 0.221 0.000 1.083 388 I CB 1.371 39.459 38.000 0.148 0.000 1.245 388 I HN 0.487 nan 8.210 nan 0.000 0.434 389 c N 4.738 123.525 118.600 0.312 0.000 2.358 389 c HA 0.642 5.213 4.570 0.001 0.000 0.354 389 c C 0.089 174.314 174.090 0.226 0.000 1.183 389 c CA -0.654 55.856 56.329 0.301 0.000 2.150 389 c CB 1.528 44.239 42.510 0.335 0.000 2.361 389 c HN 0.734 nan 8.230 nan 0.000 0.535 390 K N 1.832 122.352 120.400 0.200 0.000 2.501 390 K HA 0.629 4.949 4.320 0.001 0.000 0.252 390 K C -1.398 175.246 176.600 0.072 0.000 0.934 390 K CA -0.365 55.923 56.287 0.002 0.000 0.797 390 K CB 1.312 33.712 32.500 -0.167 0.000 1.270 390 K HN 0.949 nan 8.250 nan 0.000 0.431 391 K N 2.023 122.437 120.400 0.023 0.000 2.556 391 K HA 0.498 4.819 4.320 0.001 0.000 0.274 391 K C -3.118 173.441 176.600 -0.068 0.000 0.966 391 K CA -2.125 54.156 56.287 -0.011 0.000 0.865 391 K CB 1.706 34.198 32.500 -0.014 0.000 1.444 391 K HN 0.200 nan 8.250 nan 0.000 0.433 392 P HA -0.008 nan 4.420 nan 0.000 0.266 392 P C -0.826 176.465 177.300 -0.015 0.000 1.195 392 P CA -0.011 63.067 63.100 -0.036 0.000 0.768 392 P CB 0.689 32.374 31.700 -0.024 0.000 0.838 393 A N 2.464 125.316 122.820 0.053 0.000 2.351 393 A HA 0.604 4.924 4.320 0.001 0.000 0.257 393 A C 0.214 177.844 177.584 0.076 0.000 1.087 393 A CA 0.289 52.401 52.037 0.125 0.000 0.798 393 A CB -0.071 19.149 19.000 0.366 0.000 1.033 393 A HN 0.578 nan 8.150 nan 0.000 0.488 394 A N 0.000 122.861 122.820 0.068 0.000 2.254 394 A HA 0.000 4.320 4.320 0.001 0.000 0.244 394 A CA 0.000 52.069 52.037 0.054 0.000 0.836 394 A CB 0.000 19.015 19.000 0.026 0.000 0.831 394 A HN 0.000 nan 8.150 nan 0.000 0.486