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 2ajf_1_F DATA FIRST_RESID 323 DATA SEQUENCE cPFGEVFNAT KFPSVYAWER KKISNcVADY SVLYNSTFFS TFKcYGVSAT DATA SEQUENCE KLNXXXXXXV YADSFVVKGD DVRQIAPGQT GVIADYNYKL PDDFMGcVLA DATA SEQUENCE WNTRNIDATS TGNYNYKYRY LRHGKLRPFE RDISNVPFSP DGKPcTPPAL DATA SEQUENCE NcYWPLNDYG FYTTTGIGYQ PYRVVVLSFE 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 323 c HA 0.000 nan 4.570 nan 0.000 0.325 323 c C 0.000 173.778 174.090 -0.520 0.000 1.270 323 c CA 0.000 55.994 56.329 -0.559 0.000 1.963 323 c CB 0.000 42.334 42.510 -0.294 0.000 2.134 324 P HA 0.168 nan 4.420 nan 0.000 0.262 324 P C 0.430 177.692 177.300 -0.063 0.000 1.647 324 P CA 0.695 63.683 63.100 -0.188 0.000 0.865 324 P CB -0.986 30.653 31.700 -0.101 0.000 1.834 325 F N 0.032 119.964 119.950 -0.030 0.000 2.234 325 F HA 0.020 4.548 4.527 0.001 0.000 0.296 325 F C 2.685 178.259 175.800 -0.376 0.000 1.089 325 F CA 0.507 58.444 58.000 -0.107 0.000 1.343 325 F CB -0.639 38.286 39.000 -0.125 0.000 1.040 325 F HN 0.113 nan 8.300 nan 0.000 0.498 326 G N 0.099 108.837 108.800 -0.103 0.000 2.442 326 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 326 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 326 G C 1.399 176.290 174.900 -0.015 0.000 1.141 326 G CA 0.797 45.821 45.100 -0.127 0.000 0.763 326 G HN 0.329 nan 8.290 nan 0.000 0.554 327 E N -0.359 119.856 120.200 0.026 0.000 2.153 327 E HA -0.069 4.281 4.350 0.001 0.000 0.194 327 E C 2.654 179.338 176.600 0.140 0.000 0.988 327 E CA 0.853 57.294 56.400 0.068 0.000 0.811 327 E CB 0.031 29.758 29.700 0.045 0.000 0.746 327 E HN 0.393 nan 8.360 nan 0.000 0.466 328 V N 0.324 120.378 119.914 0.233 0.000 2.341 328 V HA -0.133 3.987 4.120 0.001 0.000 0.240 328 V C 1.355 177.802 176.094 0.589 0.000 1.035 328 V CA 1.450 63.984 62.300 0.391 0.000 1.033 328 V CB -0.189 32.003 31.823 0.615 0.000 0.678 328 V HN 0.306 nan 8.190 nan 0.000 0.464 329 F N -1.473 118.687 119.950 0.350 0.000 2.814 329 F HA 0.564 5.092 4.527 0.001 0.000 0.326 329 F C 0.626 176.616 175.800 0.316 0.000 1.159 329 F CA -0.906 57.383 58.000 0.481 0.000 1.234 329 F CB -0.869 38.428 39.000 0.494 0.000 1.016 329 F HN -0.050 nan 8.300 nan 0.000 0.510 330 N N 1.249 120.046 118.700 0.161 0.000 2.187 330 N HA 0.313 5.053 4.740 0.001 0.000 0.212 330 N C 0.459 176.113 175.510 0.241 0.000 1.152 330 N CA 0.201 53.334 53.050 0.138 0.000 0.872 330 N CB 0.905 39.381 38.487 -0.018 0.000 1.025 330 N HN 0.362 nan 8.380 nan 0.000 0.514 331 A N 0.216 123.252 122.820 0.361 0.000 2.531 331 A HA 0.164 4.484 4.320 0.001 0.000 0.236 331 A C 1.314 179.134 177.584 0.392 0.000 1.062 331 A CA 0.366 52.604 52.037 0.335 0.000 0.760 331 A CB 0.326 19.509 19.000 0.305 0.000 0.995 331 A HN 0.211 nan 8.150 nan 0.000 0.501 332 T N 1.695 116.409 114.554 0.265 0.000 2.894 332 T HA 0.036 4.387 4.350 0.001 0.000 0.258 332 T C 0.683 175.548 174.700 0.274 0.000 1.043 332 T CA 1.278 63.518 62.100 0.233 0.000 1.141 332 T CB -0.100 68.856 68.868 0.146 0.000 0.873 332 T HN 0.666 nan 8.240 nan 0.000 0.449 333 K N 0.490 121.049 120.400 0.265 0.000 2.123 333 K HA 0.600 4.921 4.320 0.001 0.000 0.259 333 K C -1.376 175.475 176.600 0.418 0.000 0.960 333 K CA -0.546 55.907 56.287 0.277 0.000 0.872 333 K CB 1.187 33.775 32.500 0.147 0.000 1.079 333 K HN -0.001 nan 8.250 nan 0.000 0.440 334 F N 2.163 122.233 119.950 0.200 0.000 2.563 334 F HA 0.411 4.938 4.527 0.001 0.000 0.316 334 F C -2.049 173.937 175.800 0.311 0.000 1.076 334 F CA -2.231 55.915 58.000 0.243 0.000 0.921 334 F CB 1.682 40.816 39.000 0.224 0.000 1.209 334 F HN 0.416 nan 8.300 nan 0.000 0.462 335 P HA 0.230 nan 4.420 nan 0.000 0.276 335 P C -0.570 177.031 177.300 0.501 0.000 1.252 335 P CA -0.329 62.957 63.100 0.309 0.000 0.802 335 P CB 0.992 32.810 31.700 0.196 0.000 1.035 336 S N -0.285 115.650 115.700 0.392 0.000 2.580 336 S HA 0.040 4.511 4.470 0.001 0.000 0.266 336 S C 1.874 176.717 174.600 0.405 0.000 1.354 336 S CA -0.654 57.840 58.200 0.491 0.000 1.008 336 S CB 0.160 63.600 63.200 0.401 0.000 0.898 336 S HN 0.290 nan 8.310 nan 0.000 0.555 337 V N 1.501 121.685 119.914 0.449 0.000 2.237 337 V HA -0.223 3.897 4.120 0.001 0.000 0.245 337 V C 1.949 178.227 176.094 0.307 0.000 1.046 337 V CA 2.174 64.643 62.300 0.283 0.000 1.007 337 V CB -1.611 30.300 31.823 0.147 0.000 0.638 337 V HN 1.016 nan 8.190 nan 0.000 0.445 338 Y N 1.990 122.467 120.300 0.296 0.000 2.298 338 Y HA 0.111 4.661 4.550 0.001 0.000 0.287 338 Y C 1.471 177.555 175.900 0.307 0.000 1.164 338 Y CA 0.929 59.210 58.100 0.302 0.000 1.229 338 Y CB -0.544 38.058 38.460 0.238 0.000 0.977 338 Y HN 0.177 nan 8.280 nan 0.000 0.538 339 A N 2.143 124.623 122.820 -0.567 0.000 3.150 339 A HA 0.275 4.596 4.320 0.001 0.000 0.328 339 A C -0.419 177.089 177.584 -0.126 0.000 1.104 339 A CA -0.777 50.981 52.037 -0.464 0.000 0.937 339 A CB -1.049 17.504 19.000 -0.743 0.000 1.073 339 A HN 0.494 nan 8.150 nan 0.000 0.497 340 W N 1.541 122.854 121.300 0.022 0.000 2.218 340 W HA 0.512 5.172 4.660 0.001 0.000 0.326 340 W C -0.657 175.933 176.519 0.119 0.000 1.276 340 W CA -0.516 56.922 57.345 0.155 0.000 1.210 340 W CB 0.310 29.931 29.460 0.267 0.000 1.143 340 W HN 0.446 nan 8.180 nan 0.000 0.563 341 E N 2.765 123.111 120.200 0.243 0.000 2.266 341 E HA 0.406 4.756 4.350 0.001 0.000 0.277 341 E C -0.781 175.969 176.600 0.250 0.000 1.018 341 E CA -1.006 55.443 56.400 0.081 0.000 0.840 341 E CB 2.044 31.759 29.700 0.025 0.000 1.082 341 E HN 0.430 nan 8.360 nan 0.000 0.395 342 R N 1.203 121.776 120.500 0.121 0.000 2.514 342 R HA 0.318 4.658 4.340 0.001 0.000 0.301 342 R C -0.863 175.522 176.300 0.141 0.000 0.962 342 R CA -0.801 55.426 56.100 0.212 0.000 0.882 342 R CB 1.022 31.401 30.300 0.132 0.000 1.143 342 R HN 0.222 nan 8.270 nan 0.000 0.452 343 K N 3.794 124.305 120.400 0.185 0.000 2.535 343 K HA 0.208 4.528 4.320 0.001 0.000 0.253 343 K C -1.280 175.436 176.600 0.193 0.000 0.953 343 K CA -0.770 55.608 56.287 0.153 0.000 0.863 343 K CB 0.848 33.422 32.500 0.123 0.000 1.111 343 K HN 0.472 nan 8.250 nan 0.000 0.431 344 K N 4.513 125.028 120.400 0.192 0.000 2.368 344 K HA 0.309 4.630 4.320 0.001 0.000 0.282 344 K C -0.517 176.087 176.600 0.005 0.000 1.035 344 K CA -0.090 56.277 56.287 0.133 0.000 0.973 344 K CB 0.544 33.169 32.500 0.207 0.000 0.957 344 K HN 0.454 nan 8.250 nan 0.000 0.474 345 I N 2.634 123.147 120.570 -0.095 0.000 2.447 345 I HA 0.195 4.365 4.170 0.001 0.000 0.287 345 I C -0.659 175.398 176.117 -0.101 0.000 1.023 345 I CA -0.425 60.837 61.300 -0.063 0.000 1.083 345 I CB 2.056 40.056 38.000 -0.001 0.000 1.245 345 I HN 0.950 nan 8.210 nan 0.000 0.434 346 S N 3.322 118.982 115.700 -0.067 0.000 2.671 346 S HA 0.618 5.088 4.470 0.001 0.000 0.277 346 S C 0.009 174.589 174.600 -0.033 0.000 1.165 346 S CA -0.705 57.466 58.200 -0.049 0.000 0.822 346 S CB 2.130 65.299 63.200 -0.051 0.000 1.150 346 S HN 0.705 nan 8.310 nan 0.000 0.479 347 N N -1.074 117.615 118.700 -0.018 0.000 2.568 347 N HA -0.237 4.504 4.740 0.001 0.000 0.218 347 N C 0.761 176.254 175.510 -0.028 0.000 0.244 347 N CA 1.822 54.862 53.050 -0.017 0.000 4.081 347 N CB -2.291 36.184 38.487 -0.020 0.000 0.872 347 N HN 1.418 nan 8.380 nan 0.000 0.235 348 c N 4.526 123.096 118.600 -0.050 0.000 2.275 348 c HA 0.186 4.757 4.570 0.001 0.000 0.391 348 c C 1.024 175.068 174.090 -0.077 0.000 1.503 348 c CA -0.445 55.836 56.329 -0.081 0.000 1.502 348 c CB -0.847 41.586 42.510 -0.130 0.000 2.529 348 c HN 0.233 nan 8.230 nan 0.000 0.588 349 V N 8.125 127.989 119.914 -0.083 0.000 2.432 349 V HA 0.557 4.678 4.120 0.001 0.000 0.271 349 V C 1.076 177.095 176.094 -0.125 0.000 1.046 349 V CA 0.491 62.746 62.300 -0.075 0.000 0.945 349 V CB 0.443 32.234 31.823 -0.053 0.000 0.992 349 V HN 1.248 nan 8.190 nan 0.000 0.471 350 A N 3.909 126.648 122.820 -0.134 0.000 2.274 350 A HA 0.718 5.039 4.320 0.001 0.000 0.297 350 A C 0.648 178.073 177.584 -0.264 0.000 1.191 350 A CA 0.196 52.120 52.037 -0.187 0.000 0.889 350 A CB 0.574 19.488 19.000 -0.144 0.000 1.294 350 A HN 0.882 nan 8.150 nan 0.000 0.506 351 D N -4.254 115.961 120.400 -0.309 0.000 2.204 351 D HA -0.020 4.620 4.640 0.001 0.000 0.337 351 D C 0.209 176.486 176.300 -0.038 0.000 1.054 351 D CA 0.770 54.661 54.000 -0.181 0.000 0.869 351 D CB -0.470 40.322 40.800 -0.013 0.000 1.548 351 D HN 0.643 nan 8.370 nan 0.000 0.530 352 Y N 0.602 121.091 120.300 0.315 0.000 4.782 352 Y HA -0.340 4.211 4.550 0.001 0.000 0.273 352 Y C 1.968 178.042 175.900 0.290 0.000 0.984 352 Y CA 0.964 59.232 58.100 0.279 0.000 1.897 352 Y CB -2.218 36.448 38.460 0.344 0.000 1.230 352 Y HN 0.030 nan 8.280 nan 0.000 0.470 353 S N 0.323 116.226 115.700 0.338 0.000 2.419 353 S HA -0.178 4.292 4.470 0.001 0.000 0.235 353 S C 1.943 176.660 174.600 0.195 0.000 1.019 353 S CA 1.384 59.730 58.200 0.244 0.000 0.982 353 S CB -0.365 62.916 63.200 0.136 0.000 0.789 353 S HN 0.431 nan 8.310 nan 0.000 0.490 354 V N 1.622 121.645 119.914 0.183 0.000 2.469 354 V HA -0.173 3.947 4.120 0.001 0.000 0.251 354 V C 1.847 178.029 176.094 0.147 0.000 1.064 354 V CA 1.676 64.055 62.300 0.133 0.000 1.066 354 V CB -0.910 31.011 31.823 0.163 0.000 0.667 354 V HN 0.552 nan 8.190 nan 0.000 0.461 355 L N -4.379 116.946 121.223 0.170 0.000 2.685 355 L HA 0.349 4.690 4.340 0.001 0.000 0.235 355 L C 2.140 178.954 176.870 -0.093 0.000 1.070 355 L CA 0.732 55.636 54.840 0.108 0.000 0.888 355 L CB -1.097 40.926 42.059 -0.060 0.000 1.203 355 L HN 0.059 nan 8.230 nan 0.000 0.499 356 Y N 1.417 121.698 120.300 -0.032 0.000 2.200 356 Y HA 0.028 4.579 4.550 0.001 0.000 0.290 356 Y C 0.992 176.918 175.900 0.043 0.000 1.137 356 Y CA 0.956 59.065 58.100 0.014 0.000 1.163 356 Y CB 0.321 38.874 38.460 0.155 0.000 0.988 356 Y HN 0.249 nan 8.280 nan 0.000 0.518 357 N N 0.927 119.777 118.700 0.249 0.000 3.331 357 N HA 0.067 4.808 4.740 0.001 0.000 0.303 357 N C -1.142 174.434 175.510 0.111 0.000 1.326 357 N CA 0.239 53.384 53.050 0.158 0.000 1.207 357 N CB 0.829 39.379 38.487 0.105 0.000 1.477 357 N HN -0.021 nan 8.380 nan 0.000 0.541 358 S N -0.977 114.805 115.700 0.136 0.000 2.542 358 S HA 0.289 4.759 4.470 0.001 0.000 0.276 358 S C -0.533 174.157 174.600 0.150 0.000 1.148 358 S CA -0.564 57.696 58.200 0.100 0.000 0.886 358 S CB 0.856 64.077 63.200 0.035 0.000 1.109 358 S HN 0.164 nan 8.310 nan 0.000 0.458 359 T N 3.997 118.616 114.554 0.108 0.000 3.221 359 T HA 0.255 4.605 4.350 0.001 0.000 0.246 359 T C 0.230 174.993 174.700 0.106 0.000 0.952 359 T CA -0.168 62.006 62.100 0.124 0.000 0.994 359 T CB -0.441 68.488 68.868 0.102 0.000 1.127 359 T HN 0.509 nan 8.240 nan 0.000 0.549 360 F N 0.910 120.726 119.950 -0.224 0.000 2.656 360 F HA 0.475 5.003 4.527 0.001 0.000 0.291 360 F C 0.118 175.680 175.800 -0.396 0.000 1.122 360 F CA -1.498 56.263 58.000 -0.399 0.000 1.427 360 F CB 0.080 38.663 39.000 -0.695 0.000 1.125 360 F HN 0.169 nan 8.300 nan 0.000 0.583 361 F N -0.187 119.774 119.950 0.018 0.000 2.370 361 F HA 0.256 4.783 4.527 0.001 0.000 0.324 361 F C 1.598 177.446 175.800 0.079 0.000 1.116 361 F CA 0.179 58.195 58.000 0.026 0.000 1.123 361 F CB 1.078 40.067 39.000 -0.018 0.000 1.238 361 F HN -0.137 nan 8.300 nan 0.000 0.536 362 S N -2.345 113.554 115.700 0.331 0.000 2.632 362 S HA 0.186 4.656 4.470 0.001 0.000 0.237 362 S C 0.501 175.203 174.600 0.170 0.000 1.037 362 S CA 0.198 58.532 58.200 0.222 0.000 1.009 362 S CB 0.204 63.556 63.200 0.253 0.000 0.974 362 S HN 0.648 nan 8.310 nan 0.000 0.544 363 T N 0.546 115.227 114.554 0.211 0.000 3.463 363 T HA 0.372 4.722 4.350 0.001 0.000 0.203 363 T C -0.032 174.769 174.700 0.168 0.000 0.955 363 T CA -0.154 62.025 62.100 0.132 0.000 1.230 363 T CB -0.619 68.297 68.868 0.080 0.000 1.392 363 T HN 0.397 nan 8.240 nan 0.000 0.361 364 F N 2.887 122.792 119.950 -0.074 0.000 2.773 364 F HA -0.248 4.280 4.527 0.001 0.000 0.251 364 F C -0.387 175.325 175.800 -0.146 0.000 1.020 364 F CA 0.095 57.985 58.000 -0.183 0.000 0.924 364 F CB -0.696 38.167 39.000 -0.228 0.000 0.919 364 F HN 0.097 nan 8.300 nan 0.000 0.846 365 K N 2.545 122.821 120.400 -0.207 0.000 2.259 365 K HA 0.738 5.059 4.320 0.001 0.000 0.249 365 K C -0.831 175.537 176.600 -0.386 0.000 0.942 365 K CA -0.739 55.345 56.287 -0.339 0.000 0.816 365 K CB 2.050 34.405 32.500 -0.241 0.000 1.155 365 K HN 0.174 nan 8.250 nan 0.000 0.428 366 c N 1.278 119.548 118.600 -0.550 0.000 2.634 366 c HA 0.446 5.016 4.570 0.001 0.000 0.313 366 c C -0.748 173.026 174.090 -0.527 0.000 1.198 366 c CA -0.812 55.278 56.329 -0.398 0.000 1.605 366 c CB 0.127 42.448 42.510 -0.315 0.000 2.196 366 c HN 0.871 nan 8.230 nan 0.000 0.486 367 Y N 0.746 121.020 120.300 -0.043 0.000 2.634 367 Y HA 0.509 5.059 4.550 0.001 0.000 0.292 367 Y C 1.141 177.038 175.900 -0.005 0.000 0.996 367 Y CA 0.278 58.363 58.100 -0.025 0.000 1.165 367 Y CB 0.584 39.039 38.460 -0.008 0.000 1.194 367 Y HN 0.956 nan 8.280 nan 0.000 0.585 368 G N -1.198 107.639 108.800 0.062 0.000 4.178 368 G HA2 0.311 4.272 3.960 0.001 0.000 0.188 368 G HA3 0.311 4.272 3.960 0.001 0.000 0.188 368 G C -0.232 174.647 174.900 -0.035 0.000 0.968 368 G CA 0.438 45.562 45.100 0.039 0.000 0.965 368 G HN 0.162 nan 8.290 nan 0.000 0.396 369 V N -2.058 117.810 119.914 -0.077 0.000 3.098 369 V HA 0.879 5.000 4.120 0.001 0.000 0.310 369 V C -0.072 175.933 176.094 -0.150 0.000 1.515 369 V CA 0.227 62.455 62.300 -0.120 0.000 1.020 369 V CB 1.175 32.897 31.823 -0.167 0.000 1.053 369 V HN 1.201 nan 8.190 nan 0.000 0.476 370 S N -1.726 113.896 115.700 -0.130 0.000 2.814 370 S HA 0.734 5.204 4.470 0.001 0.000 0.193 370 S C -0.356 174.273 174.600 0.049 0.000 0.786 370 S CA 0.338 58.477 58.200 -0.102 0.000 0.913 370 S CB -0.354 62.774 63.200 -0.121 0.000 1.543 370 S HN 2.211 nan 8.310 nan 0.000 0.552 371 A N 1.358 124.175 122.820 -0.004 0.000 2.858 371 A HA 1.015 5.335 4.320 0.001 0.000 0.232 371 A C -0.142 177.482 177.584 0.066 0.000 1.258 371 A CA -0.781 51.278 52.037 0.037 0.000 0.909 371 A CB 0.926 19.918 19.000 -0.014 0.000 1.491 371 A HN 0.560 nan 8.150 nan 0.000 0.472 372 T N 1.115 115.716 114.554 0.079 0.000 2.933 372 T HA 0.642 4.993 4.350 0.001 0.000 0.305 372 T C -1.524 173.274 174.700 0.164 0.000 1.092 372 T CA -0.817 61.394 62.100 0.186 0.000 1.008 372 T CB 1.487 70.484 68.868 0.215 0.000 1.102 372 T HN 0.760 nan 8.240 nan 0.000 0.469 373 K N 1.872 122.432 120.400 0.268 0.000 2.582 373 K HA 0.293 4.613 4.320 0.001 0.000 0.259 373 K C -1.786 174.939 176.600 0.208 0.000 0.973 373 K CA -0.954 55.441 56.287 0.179 0.000 0.880 373 K CB 0.974 33.538 32.500 0.107 0.000 1.310 373 K HN 0.316 nan 8.250 nan 0.000 0.443 374 L N 3.243 124.533 121.223 0.112 0.000 2.565 374 L HA 0.174 4.514 4.340 0.001 0.000 0.275 374 L C 0.647 177.544 176.870 0.045 0.000 1.137 374 L CA 0.517 55.383 54.840 0.042 0.000 0.915 374 L CB -0.239 41.828 42.059 0.012 0.000 1.232 374 L HN 0.701 nan 8.230 nan 0.000 0.473 383 Y N 2.285 122.544 120.300 -0.068 0.000 2.361 383 Y HA 0.801 5.352 4.550 0.001 0.000 0.337 383 Y C 0.359 176.236 175.900 -0.037 0.000 0.965 383 Y CA -0.656 57.416 58.100 -0.046 0.000 1.091 383 Y CB 2.379 40.780 38.460 -0.100 0.000 1.182 383 Y HN 0.850 nan 8.280 nan 0.000 0.450 384 A N 3.175 126.112 122.820 0.195 0.000 2.258 384 A HA 0.599 4.920 4.320 0.001 0.000 0.316 384 A C -1.229 176.469 177.584 0.190 0.000 1.279 384 A CA -0.736 51.392 52.037 0.151 0.000 0.876 384 A CB 0.309 19.419 19.000 0.184 0.000 1.170 384 A HN 0.647 nan 8.150 nan 0.000 0.520 385 D N 1.607 122.110 120.400 0.172 0.000 2.217 385 D HA 0.553 5.193 4.640 0.001 0.000 0.243 385 D C -0.467 175.897 176.300 0.106 0.000 1.054 385 D CA 0.172 54.338 54.000 0.277 0.000 0.838 385 D CB 1.820 42.815 40.800 0.326 0.000 1.162 385 D HN 0.274 nan 8.370 nan 0.000 0.472 386 S N 1.208 117.021 115.700 0.188 0.000 2.503 386 S HA 0.872 5.343 4.470 0.001 0.000 0.301 386 S C -0.744 174.009 174.600 0.255 0.000 1.087 386 S CA -0.672 57.529 58.200 0.001 0.000 1.042 386 S CB 0.798 63.822 63.200 -0.293 0.000 1.043 386 S HN 0.428 nan 8.310 nan 0.000 0.489 387 F N -0.712 119.440 119.950 0.337 0.000 2.952 387 F HA 0.642 5.170 4.527 0.001 0.000 0.329 387 F C -1.859 174.101 175.800 0.267 0.000 1.137 387 F CA -1.235 56.961 58.000 0.327 0.000 0.889 387 F CB 0.352 39.465 39.000 0.189 0.000 1.335 387 F HN 0.299 nan 8.300 nan 0.000 0.449 388 V N 1.880 122.053 119.914 0.432 0.000 2.769 388 V HA 0.903 5.023 4.120 0.001 0.000 0.312 388 V C -0.762 175.474 176.094 0.236 0.000 1.061 388 V CA -0.308 62.012 62.300 0.032 0.000 0.931 388 V CB 2.009 33.524 31.823 -0.513 0.000 1.010 388 V HN 1.252 nan 8.190 nan 0.000 0.433 389 V N 1.088 121.057 119.914 0.092 0.000 3.147 389 V HA 0.604 4.725 4.120 0.001 0.000 0.306 389 V C -0.425 175.616 176.094 -0.087 0.000 1.209 389 V CA -1.324 61.069 62.300 0.155 0.000 1.023 389 V CB 1.868 33.807 31.823 0.192 0.000 1.059 389 V HN 0.810 nan 8.190 nan 0.000 0.435 390 K N 1.110 121.249 120.400 -0.435 0.000 2.511 390 K HA 0.110 4.430 4.320 0.001 0.000 0.280 390 K C 1.503 178.013 176.600 -0.151 0.000 1.008 390 K CA 0.934 57.022 56.287 -0.331 0.000 1.050 390 K CB 0.803 32.992 32.500 -0.520 0.000 0.889 390 K HN 1.194 nan 8.250 nan 0.000 0.484 391 G N 4.102 112.881 108.800 -0.035 0.000 2.545 391 G HA2 -0.291 3.669 3.960 0.001 0.000 0.222 391 G HA3 -0.291 3.669 3.960 0.001 0.000 0.222 391 G C 0.830 175.536 174.900 -0.323 0.000 1.126 391 G CA 1.036 45.984 45.100 -0.253 0.000 0.754 391 G HN 0.778 nan 8.290 nan 0.000 0.583 392 D N 0.294 120.542 120.400 -0.254 0.000 2.347 392 D HA 0.027 4.667 4.640 0.001 0.000 0.215 392 D C 1.407 177.591 176.300 -0.192 0.000 0.976 392 D CA 0.447 54.307 54.000 -0.233 0.000 0.884 392 D CB 0.047 40.683 40.800 -0.272 0.000 0.915 392 D HN 0.257 nan 8.370 nan 0.000 0.526 393 D N -0.462 119.831 120.400 -0.179 0.000 2.360 393 D HA 0.005 4.646 4.640 0.001 0.000 0.210 393 D C 2.110 178.350 176.300 -0.099 0.000 1.047 393 D CA 0.015 53.940 54.000 -0.125 0.000 0.854 393 D CB 0.643 41.385 40.800 -0.098 0.000 0.936 393 D HN 0.024 nan 8.370 nan 0.000 0.514 394 V N 1.506 121.335 119.914 -0.142 0.000 2.380 394 V HA -0.313 3.807 4.120 0.001 0.000 0.251 394 V C 2.338 178.384 176.094 -0.080 0.000 1.063 394 V CA 1.699 63.925 62.300 -0.123 0.000 1.055 394 V CB -0.390 31.277 31.823 -0.259 0.000 0.657 394 V HN 0.149 nan 8.190 nan 0.000 0.455 395 R N -0.075 120.367 120.500 -0.097 0.000 2.139 395 R HA -0.221 4.119 4.340 0.001 0.000 0.243 395 R C 2.229 178.505 176.300 -0.041 0.000 1.145 395 R CA 1.695 57.758 56.100 -0.063 0.000 0.976 395 R CB -0.359 29.896 30.300 -0.074 0.000 0.866 395 R HN 0.640 nan 8.270 nan 0.000 0.449 396 Q N 0.132 119.901 119.800 -0.052 0.000 2.389 396 Q HA 0.024 4.364 4.340 0.001 0.000 0.204 396 Q C 0.219 176.197 176.000 -0.037 0.000 0.944 396 Q CA 0.326 56.096 55.803 -0.054 0.000 0.908 396 Q CB 0.346 29.040 28.738 -0.072 0.000 1.002 396 Q HN 0.267 nan 8.270 nan 0.000 0.493 397 I N 1.878 122.448 120.570 -0.001 0.000 2.382 397 I HA 0.204 4.374 4.170 0.001 0.000 0.297 397 I C -0.001 176.109 176.117 -0.012 0.000 1.172 397 I CA 0.135 61.462 61.300 0.044 0.000 1.825 397 I CB -1.586 36.489 38.000 0.124 0.000 1.509 397 I HN -0.060 nan 8.210 nan 0.000 0.842 398 A N 7.462 130.222 122.820 -0.101 0.000 2.594 398 A HA 0.724 5.045 4.320 0.001 0.000 0.296 398 A C -2.863 174.549 177.584 -0.287 0.000 1.061 398 A CA -1.014 50.868 52.037 -0.258 0.000 0.689 398 A CB 1.667 20.623 19.000 -0.074 0.000 1.280 398 A HN 0.171 nan 8.150 nan 0.000 0.406 399 P HA 0.390 nan 4.420 nan 0.000 0.266 399 P C 0.936 178.141 177.300 -0.157 0.000 1.195 399 P CA 1.961 64.895 63.100 -0.277 0.000 0.768 399 P CB 0.755 32.283 31.700 -0.286 0.000 0.838 400 G N 1.606 110.329 108.800 -0.129 0.000 2.488 400 G HA2 -0.084 3.877 3.960 0.001 0.000 0.237 400 G HA3 -0.084 3.877 3.960 0.001 0.000 0.237 400 G C -1.240 173.602 174.900 -0.097 0.000 1.209 400 G CA -0.026 45.018 45.100 -0.092 0.000 0.929 400 G HN 0.724 nan 8.290 nan 0.000 0.578 401 Q N -2.195 117.559 119.800 -0.077 0.000 3.236 401 Q HA -0.101 4.239 4.340 0.001 0.000 0.027 401 Q C 1.166 177.114 176.000 -0.087 0.000 1.711 401 Q CA 1.466 57.222 55.803 -0.078 0.000 0.239 401 Q CB -1.827 26.860 28.738 -0.083 0.000 0.616 401 Q HN 1.567 nan 8.270 nan 0.000 0.322 402 T N 0.092 114.596 114.554 -0.083 0.000 2.472 402 T HA 0.254 4.605 4.350 0.001 0.000 0.249 402 T C 0.910 175.539 174.700 -0.118 0.000 1.205 402 T CA 1.258 63.306 62.100 -0.086 0.000 1.268 402 T CB -0.239 68.584 68.868 -0.074 0.000 0.872 402 T HN 0.896 nan 8.240 nan 0.000 0.393 403 G N -1.646 107.070 108.800 -0.140 0.000 2.561 403 G HA2 0.450 4.410 3.960 0.001 0.000 0.310 403 G HA3 0.450 4.410 3.960 0.001 0.000 0.310 403 G C 0.185 174.945 174.900 -0.234 0.000 1.292 403 G CA -0.027 44.944 45.100 -0.216 0.000 0.811 403 G HN 0.414 nan 8.290 nan 0.000 0.482 404 V N -0.192 119.507 119.914 -0.358 0.000 0.586 404 V HA -0.349 3.772 4.120 0.001 0.000 0.092 404 V C 2.411 178.451 176.094 -0.089 0.000 1.846 404 V CA 2.702 64.879 62.300 -0.205 0.000 3.407 404 V CB -1.521 30.317 31.823 0.026 0.000 0.695 404 V HN 0.708 nan 8.190 nan 0.000 0.719 405 I N -0.199 120.311 120.570 -0.101 0.000 2.235 405 I HA -0.091 4.079 4.170 0.001 0.000 0.241 405 I C 2.603 178.679 176.117 -0.068 0.000 1.085 405 I CA 2.209 63.465 61.300 -0.073 0.000 1.378 405 I CB -1.312 36.619 38.000 -0.115 0.000 1.076 405 I HN 0.558 nan 8.210 nan 0.000 0.415 406 A N 0.360 123.114 122.820 -0.109 0.000 1.969 406 A HA -0.182 4.138 4.320 0.001 0.000 0.218 406 A C 1.919 179.421 177.584 -0.137 0.000 1.169 406 A CA 1.670 53.641 52.037 -0.111 0.000 0.635 406 A CB -0.461 18.468 19.000 -0.119 0.000 0.810 406 A HN 0.346 nan 8.150 nan 0.000 0.445 407 D N -1.468 118.791 120.400 -0.235 0.000 2.103 407 D HA -0.056 4.584 4.640 0.001 0.000 0.199 407 D C 1.131 177.349 176.300 -0.138 0.000 0.978 407 D CA 1.400 55.194 54.000 -0.343 0.000 0.829 407 D CB -0.231 40.083 40.800 -0.810 0.000 0.981 407 D HN 0.709 nan 8.370 nan 0.000 0.464 408 Y N -0.723 119.604 120.300 0.044 0.000 2.500 408 Y HA 0.348 4.899 4.550 0.001 0.000 0.246 408 Y C 1.657 177.642 175.900 0.140 0.000 1.146 408 Y CA -0.416 57.730 58.100 0.077 0.000 1.230 408 Y CB 0.575 39.071 38.460 0.060 0.000 1.214 408 Y HN -0.079 nan 8.280 nan 0.000 0.526 409 N N -1.055 117.797 118.700 0.254 0.000 2.663 409 N HA 0.008 4.749 4.740 0.001 0.000 0.250 409 N C -1.070 174.594 175.510 0.256 0.000 1.043 409 N CA 0.327 53.548 53.050 0.286 0.000 0.929 409 N CB 0.976 39.602 38.487 0.233 0.000 1.665 409 N HN 0.009 nan 8.380 nan 0.000 0.484 410 Y N 1.825 122.066 120.300 -0.099 0.000 2.287 410 Y HA 0.310 4.861 4.550 0.001 0.000 0.325 410 Y C -1.376 174.383 175.900 -0.235 0.000 1.139 410 Y CA -0.865 57.068 58.100 -0.280 0.000 1.167 410 Y CB 0.972 39.046 38.460 -0.643 0.000 1.158 410 Y HN -0.257 nan 8.280 nan 0.000 0.434 411 K N 4.661 124.812 120.400 -0.414 0.000 2.183 411 K HA 0.590 4.911 4.320 0.001 0.000 0.274 411 K C -1.982 174.240 176.600 -0.629 0.000 1.009 411 K CA -0.462 55.599 56.287 -0.376 0.000 0.888 411 K CB 0.935 33.291 32.500 -0.241 0.000 1.078 411 K HN 0.618 nan 8.250 nan 0.000 0.459 412 L N 7.243 128.180 121.223 -0.477 0.000 2.296 412 L HA 0.541 4.881 4.340 0.001 0.000 0.286 412 L C -2.280 174.328 176.870 -0.437 0.000 1.023 412 L CA -2.105 52.400 54.840 -0.557 0.000 0.812 412 L CB 1.373 43.230 42.059 -0.336 0.000 1.223 412 L HN 0.662 nan 8.230 nan 0.000 0.421 413 P HA 0.088 nan 4.420 nan 0.000 0.271 413 P C -0.434 176.783 177.300 -0.139 0.000 1.216 413 P CA -0.158 62.812 63.100 -0.217 0.000 0.776 413 P CB 0.765 32.434 31.700 -0.051 0.000 0.881 414 D N 0.696 121.038 120.400 -0.097 0.000 2.351 414 D HA -0.122 4.518 4.640 0.001 0.000 0.216 414 D C 0.731 176.960 176.300 -0.118 0.000 0.968 414 D CA 1.360 55.298 54.000 -0.104 0.000 0.899 414 D CB 0.121 40.873 40.800 -0.080 0.000 0.907 414 D HN 0.439 nan 8.370 nan 0.000 0.514 415 D N -0.875 119.440 120.400 -0.142 0.000 3.600 415 D HA 0.062 4.702 4.640 0.001 0.000 0.192 415 D C -0.456 175.752 176.300 -0.154 0.000 1.100 415 D CA -0.757 53.065 54.000 -0.296 0.000 1.334 415 D CB -0.119 40.225 40.800 -0.760 0.000 0.959 415 D HN -0.168 nan 8.370 nan 0.000 0.221 416 F N 1.190 121.156 119.950 0.026 0.000 2.055 416 F HA -0.012 4.516 4.527 0.001 0.000 0.457 416 F C 0.783 176.647 175.800 0.106 0.000 0.850 416 F CA 0.590 58.643 58.000 0.088 0.000 1.015 416 F CB -0.792 38.281 39.000 0.122 0.000 0.791 416 F HN 0.050 nan 8.300 nan 0.000 0.504 417 M N 1.639 121.416 119.600 0.295 0.000 2.622 417 M HA 0.666 5.146 4.480 0.001 0.000 0.276 417 M C 0.337 176.857 176.300 0.367 0.000 1.265 417 M CA -0.495 54.969 55.300 0.275 0.000 0.850 417 M CB 2.185 34.888 32.600 0.172 0.000 1.720 417 M HN 0.621 nan 8.290 nan 0.000 0.465 418 G N 0.268 109.272 108.800 0.341 0.000 3.291 418 G HA2 0.626 4.586 3.960 0.001 0.000 0.173 418 G HA3 0.626 4.586 3.960 0.001 0.000 0.173 418 G C -1.358 173.736 174.900 0.323 0.000 1.099 418 G CA -0.208 45.152 45.100 0.434 0.000 0.794 418 G HN 0.711 nan 8.290 nan 0.000 0.651 419 c N -0.212 118.519 118.600 0.218 0.000 2.435 419 c HA 0.746 5.317 4.570 0.001 0.000 0.333 419 c C 0.028 174.169 174.090 0.086 0.000 1.202 419 c CA -0.480 55.932 56.329 0.137 0.000 1.830 419 c CB 1.030 43.565 42.510 0.041 0.000 2.326 419 c HN 0.360 nan 8.230 nan 0.000 0.507 420 V N 3.843 123.825 119.914 0.114 0.000 2.370 420 V HA 0.481 4.602 4.120 0.001 0.000 0.283 420 V C -0.436 175.679 176.094 0.037 0.000 1.023 420 V CA -0.199 62.145 62.300 0.073 0.000 0.857 420 V CB 1.102 33.006 31.823 0.134 0.000 0.985 420 V HN 0.620 nan 8.190 nan 0.000 0.443 421 L N 4.360 125.561 121.223 -0.037 0.000 2.334 421 L HA 0.961 5.301 4.340 0.001 0.000 0.273 421 L C 0.159 177.082 176.870 0.087 0.000 1.013 421 L CA -0.105 54.711 54.840 -0.041 0.000 0.816 421 L CB 1.913 43.760 42.059 -0.355 0.000 1.278 421 L HN 0.770 nan 8.230 nan 0.000 0.431 422 A N 1.762 124.729 122.820 0.246 0.000 2.572 422 A HA 0.933 5.253 4.320 0.001 0.000 0.295 422 A C -2.160 175.735 177.584 0.518 0.000 1.072 422 A CA -0.506 51.699 52.037 0.280 0.000 0.691 422 A CB 1.777 20.834 19.000 0.095 0.000 1.291 422 A HN 0.727 nan 8.150 nan 0.000 0.404 423 W N 1.715 123.076 121.300 0.102 0.000 3.707 423 W HA 0.406 5.066 4.660 0.001 0.000 0.294 423 W C -1.255 175.043 176.519 -0.368 0.000 1.248 423 W CA -1.263 56.023 57.345 -0.100 0.000 1.217 423 W CB 0.471 29.723 29.460 -0.348 0.000 1.306 423 W HN 0.738 nan 8.180 nan 0.000 0.532 424 N N 1.867 120.243 118.700 -0.541 0.000 2.454 424 N HA 0.078 4.818 4.740 0.001 0.000 0.260 424 N C 0.530 175.566 175.510 -0.790 0.000 1.218 424 N CA 1.193 53.582 53.050 -1.103 0.000 0.904 424 N CB 1.082 39.074 38.487 -0.826 0.000 1.065 424 N HN 0.487 nan 8.380 nan 0.000 0.462 425 T N 0.780 114.812 114.554 -0.870 0.000 3.288 425 T HA 0.151 4.501 4.350 0.001 0.000 0.293 425 T C 1.492 175.892 174.700 -0.499 0.000 1.008 425 T CA -0.579 61.124 62.100 -0.663 0.000 0.929 425 T CB 0.424 68.808 68.868 -0.806 0.000 1.152 425 T HN 0.554 nan 8.240 nan 0.000 0.517 426 R N 2.563 122.784 120.500 -0.465 0.000 2.162 426 R HA -0.303 4.038 4.340 0.001 0.000 0.245 426 R C 1.395 177.575 176.300 -0.201 0.000 1.129 426 R CA 2.745 58.660 56.100 -0.309 0.000 0.940 426 R CB -0.598 29.564 30.300 -0.229 0.000 0.875 426 R HN 0.461 nan 8.270 nan 0.000 0.437 427 N N -0.103 118.502 118.700 -0.158 0.000 2.149 427 N HA -0.142 4.599 4.740 0.001 0.000 0.188 427 N C 1.599 177.065 175.510 -0.074 0.000 1.019 427 N CA 1.692 54.691 53.050 -0.085 0.000 0.857 427 N CB -0.055 38.404 38.487 -0.045 0.000 0.997 427 N HN 0.269 nan 8.380 nan 0.000 0.426 428 I N 0.211 120.712 120.570 -0.115 0.000 2.494 428 I HA -0.024 4.147 4.170 0.001 0.000 0.250 428 I C 0.532 176.605 176.117 -0.073 0.000 1.112 428 I CA 1.114 62.367 61.300 -0.078 0.000 1.438 428 I CB -0.572 37.372 38.000 -0.093 0.000 1.111 428 I HN 0.066 nan 8.210 nan 0.000 0.431 429 D N 0.888 121.188 120.400 -0.166 0.000 2.462 429 D HA 0.377 5.018 4.640 0.001 0.000 0.221 429 D C 0.280 176.534 176.300 -0.076 0.000 1.173 429 D CA 0.263 54.202 54.000 -0.102 0.000 0.831 429 D CB 1.135 41.751 40.800 -0.308 0.000 1.001 429 D HN 0.127 nan 8.370 nan 0.000 0.499 430 A N 0.346 123.121 122.820 -0.076 0.000 2.381 430 A HA 0.590 4.910 4.320 0.001 0.000 0.299 430 A C 0.165 177.743 177.584 -0.010 0.000 1.049 430 A CA -0.544 51.483 52.037 -0.017 0.000 0.715 430 A CB 1.291 20.270 19.000 -0.034 0.000 1.222 430 A HN -0.063 nan 8.150 nan 0.000 0.428 431 T N 0.843 115.388 114.554 -0.014 0.000 2.881 431 T HA 0.400 4.750 4.350 0.001 0.000 0.278 431 T C 1.675 176.378 174.700 0.005 0.000 0.982 431 T CA 0.158 62.254 62.100 -0.007 0.000 0.989 431 T CB 1.425 70.288 68.868 -0.008 0.000 1.058 431 T HN 1.141 nan 8.240 nan 0.000 0.529 432 S N -0.544 115.179 115.700 0.039 0.000 2.489 432 S HA -0.068 4.403 4.470 0.001 0.000 0.228 432 S C 1.772 176.458 174.600 0.143 0.000 0.995 432 S CA 1.104 59.360 58.200 0.092 0.000 0.934 432 S CB -0.477 62.768 63.200 0.076 0.000 0.771 432 S HN 0.693 nan 8.310 nan 0.000 0.522 433 T N 0.739 115.335 114.554 0.070 0.000 3.044 433 T HA 0.487 4.838 4.350 0.001 0.000 0.250 433 T C 0.583 175.255 174.700 -0.046 0.000 1.081 433 T CA 0.859 63.020 62.100 0.102 0.000 1.040 433 T CB -0.545 68.369 68.868 0.077 0.000 0.962 433 T HN 1.106 nan 8.240 nan 0.000 0.506 434 G N 1.542 110.132 108.800 -0.350 0.000 2.885 434 G HA2 0.013 3.973 3.960 0.001 0.000 0.685 434 G HA3 0.013 3.973 3.960 0.001 0.000 0.685 434 G C -1.104 173.650 174.900 -0.242 0.000 1.216 434 G CA -0.629 43.966 45.100 -0.841 0.000 0.790 434 G HN 0.528 nan 8.290 nan 0.000 0.631 435 N N 0.310 118.839 118.700 -0.285 0.000 2.314 435 N HA 0.733 5.474 4.740 0.001 0.000 0.294 435 N C 0.010 175.461 175.510 -0.098 0.000 1.029 435 N CA -0.982 52.069 53.050 0.002 0.000 0.845 435 N CB 1.216 39.770 38.487 0.112 0.000 1.321 435 N HN 0.448 nan 8.380 nan 0.000 0.481 436 Y N 1.107 121.441 120.300 0.057 0.000 2.471 436 Y HA 0.326 4.876 4.550 0.001 0.000 0.249 436 Y C 1.332 177.287 175.900 0.091 0.000 1.116 436 Y CA -0.451 57.690 58.100 0.067 0.000 1.240 436 Y CB 0.218 38.680 38.460 0.004 0.000 1.251 436 Y HN 0.504 nan 8.280 nan 0.000 0.527 437 N N 0.447 119.254 118.700 0.179 0.000 2.132 437 N HA -0.230 4.510 4.740 0.001 0.000 0.191 437 N C -0.183 175.341 175.510 0.023 0.000 1.015 437 N CA 1.330 54.398 53.050 0.029 0.000 0.864 437 N CB -0.611 37.805 38.487 -0.117 0.000 1.006 437 N HN 0.323 nan 8.380 nan 0.000 0.430 438 Y N 0.849 121.308 120.300 0.266 0.000 2.377 438 Y HA 0.184 4.734 4.550 0.001 0.000 0.330 438 Y C 0.841 176.899 175.900 0.263 0.000 1.108 438 Y CA 0.054 58.357 58.100 0.338 0.000 1.308 438 Y CB 0.715 39.494 38.460 0.532 0.000 1.216 438 Y HN -0.196 nan 8.280 nan 0.000 0.518 439 K N 2.218 122.873 120.400 0.426 0.000 2.372 439 K HA 0.645 4.966 4.320 0.001 0.000 0.251 439 K C -1.760 175.011 176.600 0.286 0.000 1.055 439 K CA -0.998 55.421 56.287 0.220 0.000 0.879 439 K CB 2.376 34.993 32.500 0.194 0.000 1.384 439 K HN 0.574 nan 8.250 nan 0.000 0.465 440 Y N -2.165 118.096 120.300 -0.066 0.000 2.573 440 Y HA 0.415 4.966 4.550 0.001 0.000 0.328 440 Y C -1.457 174.407 175.900 -0.060 0.000 1.170 440 Y CA -1.234 56.862 58.100 -0.007 0.000 1.078 440 Y CB 1.012 39.403 38.460 -0.116 0.000 1.341 440 Y HN 0.438 nan 8.280 nan 0.000 0.459 441 R N 3.092 123.695 120.500 0.172 0.000 2.316 441 R HA 0.209 4.549 4.340 0.001 0.000 0.314 441 R C -0.521 176.002 176.300 0.371 0.000 1.069 441 R CA 0.084 56.260 56.100 0.125 0.000 0.959 441 R CB 0.169 30.557 30.300 0.146 0.000 0.987 441 R HN 0.979 nan 8.270 nan 0.000 0.446 442 Y N 3.069 123.358 120.300 -0.019 0.000 2.500 442 Y HA 0.414 4.964 4.550 0.001 0.000 0.246 442 Y C -0.806 175.043 175.900 -0.085 0.000 1.146 442 Y CA -0.797 57.375 58.100 0.119 0.000 1.230 442 Y CB 0.765 39.231 38.460 0.011 0.000 1.214 442 Y HN 0.240 nan 8.280 nan 0.000 0.526 443 L N 2.608 123.343 121.223 -0.814 0.000 2.470 443 L HA 0.592 4.933 4.340 0.001 0.000 0.268 443 L C -1.038 175.139 176.870 -1.156 0.000 0.964 443 L CA -0.854 53.205 54.840 -1.302 0.000 0.839 443 L CB 2.582 43.603 42.059 -1.731 0.000 1.276 443 L HN 0.190 nan 8.230 nan 0.000 0.403 444 R N 1.737 121.462 120.500 -1.292 0.000 2.561 444 R HA 0.325 4.666 4.340 0.001 0.000 0.266 444 R C -1.280 174.869 176.300 -0.252 0.000 1.091 444 R CA -0.781 54.961 56.100 -0.596 0.000 0.927 444 R CB 1.470 31.464 30.300 -0.510 0.000 1.240 444 R HN 0.585 nan 8.270 nan 0.000 0.449 445 H N 2.351 121.508 119.070 0.145 0.000 3.082 445 H HA 0.193 4.750 4.556 0.001 0.000 0.275 445 H C 0.659 176.037 175.328 0.083 0.000 1.032 445 H CA 1.600 57.714 56.048 0.111 0.000 1.477 445 H CB 0.648 30.425 29.762 0.024 0.000 1.520 445 H HN 0.940 nan 8.280 nan 0.000 0.521 446 G N 3.122 112.045 108.800 0.205 0.000 2.728 446 G HA2 -0.218 3.743 3.960 0.001 0.000 0.686 446 G HA3 -0.218 3.743 3.960 0.001 0.000 0.686 446 G C -0.481 174.554 174.900 0.226 0.000 1.337 446 G CA -0.770 44.438 45.100 0.180 0.000 0.861 446 G HN 0.551 nan 8.290 nan 0.000 0.597 447 K N 0.218 120.737 120.400 0.198 0.000 2.107 447 K HA 0.599 4.919 4.320 0.001 0.000 0.251 447 K C 1.015 177.693 176.600 0.129 0.000 1.012 447 K CA -0.622 55.777 56.287 0.188 0.000 0.920 447 K CB 0.723 33.263 32.500 0.068 0.000 1.033 447 K HN 0.441 nan 8.250 nan 0.000 0.478 448 L N 2.415 123.704 121.223 0.110 0.000 2.397 448 L HA 0.205 4.546 4.340 0.001 0.000 0.271 448 L C 0.742 177.621 176.870 0.016 0.000 1.148 448 L CA -0.535 54.350 54.840 0.076 0.000 0.825 448 L CB 0.497 42.605 42.059 0.081 0.000 1.117 448 L HN 0.401 nan 8.230 nan 0.000 0.456 449 R N 2.367 122.877 120.500 0.016 0.000 2.594 449 R HA 0.229 4.570 4.340 0.001 0.000 0.272 449 R C -2.243 174.018 176.300 -0.065 0.000 1.074 449 R CA -1.763 54.327 56.100 -0.017 0.000 1.105 449 R CB -0.024 30.278 30.300 0.004 0.000 1.008 449 R HN 0.283 nan 8.270 nan 0.000 0.472 450 P HA -0.106 nan 4.420 nan 0.000 0.264 450 P C -0.145 177.032 177.300 -0.204 0.000 1.179 450 P CA 0.642 63.561 63.100 -0.302 0.000 0.763 450 P CB 0.025 31.527 31.700 -0.330 0.000 0.806 451 F N -2.338 117.456 119.950 -0.260 0.000 2.987 451 F HA -0.307 4.221 4.527 0.001 0.000 0.309 451 F C 1.242 177.122 175.800 0.133 0.000 0.724 451 F CA 0.350 58.258 58.000 -0.154 0.000 1.079 451 F CB -1.092 37.855 39.000 -0.087 0.000 1.432 451 F HN 0.395 nan 8.300 nan 0.000 0.351 452 E N 0.949 121.282 120.200 0.222 0.000 2.435 452 E HA 0.392 4.742 4.350 0.001 0.000 0.254 452 E C 0.387 177.207 176.600 0.367 0.000 1.289 452 E CA -0.379 56.155 56.400 0.223 0.000 0.983 452 E CB 0.747 30.521 29.700 0.124 0.000 1.010 452 E HN 0.268 nan 8.360 nan 0.000 0.509 453 R N 1.305 121.949 120.500 0.240 0.000 2.603 453 R HA 0.119 4.460 4.340 0.001 0.000 0.280 453 R C -2.150 174.233 176.300 0.137 0.000 1.185 453 R CA -0.476 55.753 56.100 0.215 0.000 1.039 453 R CB 0.955 31.222 30.300 -0.055 0.000 1.247 453 R HN 0.450 nan 8.270 nan 0.000 0.413 454 D N 4.748 125.268 120.400 0.201 0.000 2.344 454 D HA 0.323 4.963 4.640 0.001 0.000 0.239 454 D C 0.111 176.570 176.300 0.265 0.000 1.064 454 D CA -0.490 53.622 54.000 0.187 0.000 0.829 454 D CB 1.512 42.423 40.800 0.185 0.000 1.129 454 D HN 0.562 nan 8.370 nan 0.000 0.506 455 I N 1.580 122.278 120.570 0.213 0.000 4.147 455 I HA 0.042 4.212 4.170 0.001 0.000 0.329 455 I C 0.567 176.831 176.117 0.245 0.000 1.424 455 I CA -0.123 61.364 61.300 0.311 0.000 1.127 455 I CB 0.377 38.472 38.000 0.158 0.000 1.128 455 I HN 0.269 nan 8.210 nan 0.000 0.417 456 S N 0.934 116.729 115.700 0.158 0.000 2.429 456 S HA 0.095 4.566 4.470 0.001 0.000 0.292 456 S C 0.514 175.167 174.600 0.089 0.000 1.183 456 S CA -0.384 57.879 58.200 0.105 0.000 1.088 456 S CB -0.168 63.075 63.200 0.071 0.000 1.018 456 S HN 0.305 nan 8.310 nan 0.000 0.511 457 N N 3.830 122.592 118.700 0.103 0.000 3.178 457 N HA 0.160 4.900 4.740 0.001 0.000 0.300 457 N C -1.119 174.417 175.510 0.043 0.000 1.242 457 N CA -0.222 52.894 53.050 0.110 0.000 1.192 457 N CB -0.300 38.301 38.487 0.190 0.000 1.463 457 N HN 0.516 nan 8.380 nan 0.000 0.539 458 V N 3.486 123.393 119.914 -0.013 0.000 2.409 458 V HA 0.436 4.557 4.120 0.001 0.000 0.291 458 V C -1.826 174.187 176.094 -0.136 0.000 1.020 458 V CA -1.654 60.590 62.300 -0.094 0.000 0.848 458 V CB 1.556 33.351 31.823 -0.046 0.000 0.990 458 V HN 0.378 nan 8.190 nan 0.000 0.430 459 P HA 0.086 nan 4.420 nan 0.000 0.269 459 P C -0.975 176.271 177.300 -0.089 0.000 1.211 459 P CA 0.091 63.000 63.100 -0.318 0.000 0.781 459 P CB 0.644 32.024 31.700 -0.534 0.000 0.877 460 F N 0.630 120.469 119.950 -0.187 0.000 2.520 460 F HA 0.498 5.025 4.527 0.001 0.000 0.322 460 F C -0.334 175.411 175.800 -0.091 0.000 1.103 460 F CA -0.382 57.552 58.000 -0.110 0.000 0.926 460 F CB 1.978 40.891 39.000 -0.145 0.000 1.154 460 F HN 0.244 nan 8.300 nan 0.000 0.453 461 S N 6.409 121.803 115.700 -0.509 0.000 2.557 461 S HA 0.434 4.904 4.470 0.001 0.000 0.291 461 S C -2.026 172.293 174.600 -0.469 0.000 1.116 461 S CA -1.733 56.285 58.200 -0.304 0.000 0.992 461 S CB 1.730 64.807 63.200 -0.204 0.000 1.028 461 S HN 0.502 nan 8.310 nan 0.000 0.484 462 P HA -0.078 nan 4.420 nan 0.000 0.224 462 P C -0.004 177.313 177.300 0.029 0.000 1.142 462 P CA 1.186 64.333 63.100 0.080 0.000 0.778 462 P CB -0.358 31.456 31.700 0.190 0.000 0.764 463 D N -3.456 116.916 120.400 -0.047 0.000 2.571 463 D HA 0.356 4.996 4.640 0.001 0.000 0.239 463 D C 1.253 177.470 176.300 -0.138 0.000 1.267 463 D CA -0.094 53.870 54.000 -0.059 0.000 0.823 463 D CB -0.093 40.681 40.800 -0.043 0.000 1.056 463 D HN 0.089 nan 8.370 nan 0.000 0.494 464 G N 0.497 109.157 108.800 -0.234 0.000 2.320 464 G HA2 -0.347 3.614 3.960 0.001 0.000 0.242 464 G HA3 -0.347 3.614 3.960 0.001 0.000 0.242 464 G C 0.435 175.173 174.900 -0.269 0.000 1.033 464 G CA 0.023 44.896 45.100 -0.378 0.000 0.620 464 G HN 0.390 nan 8.290 nan 0.000 0.517 465 K N 2.092 122.377 120.400 -0.191 0.000 2.440 465 K HA 0.326 4.646 4.320 0.001 0.000 0.270 465 K C -1.611 174.896 176.600 -0.156 0.000 0.980 465 K CA -0.549 55.648 56.287 -0.151 0.000 0.953 465 K CB 0.456 32.885 32.500 -0.117 0.000 0.925 465 K HN 0.243 nan 8.250 nan 0.000 0.497 466 P HA 0.062 nan 4.420 nan 0.000 0.272 466 P C -0.600 176.621 177.300 -0.130 0.000 1.240 466 P CA -0.417 62.607 63.100 -0.127 0.000 0.791 466 P CB 0.628 32.266 31.700 -0.104 0.000 0.978 467 c N -0.206 118.308 118.600 -0.144 0.000 2.797 467 c HA 0.543 5.113 4.570 0.001 0.000 0.306 467 c C -0.188 173.812 174.090 -0.149 0.000 1.207 467 c CA -0.057 56.178 56.329 -0.156 0.000 1.507 467 c CB 1.701 44.092 42.510 -0.198 0.000 2.028 467 c HN 0.574 nan 8.230 nan 0.000 0.475 468 T N 3.813 118.295 114.554 -0.120 0.000 3.305 468 T HA 0.260 4.611 4.350 0.001 0.000 0.348 468 T C -2.602 172.063 174.700 -0.058 0.000 1.394 468 T CA -0.482 61.566 62.100 -0.087 0.000 1.549 468 T CB 0.333 69.167 68.868 -0.057 0.000 0.962 468 T HN 0.559 nan 8.240 nan 0.000 0.609 469 P HA 0.163 nan 4.420 nan 0.000 0.266 469 P C -2.376 174.963 177.300 0.065 0.000 1.193 469 P CA -0.891 62.226 63.100 0.027 0.000 0.770 469 P CB -0.052 31.732 31.700 0.140 0.000 0.836 470 P HA 0.329 nan 4.420 nan 0.000 0.219 470 P C -0.596 176.710 177.300 0.010 0.000 1.832 470 P CA -0.271 62.861 63.100 0.054 0.000 1.014 470 P CB -0.118 31.617 31.700 0.057 0.000 1.939 471 A N 2.640 125.444 122.820 -0.027 0.000 2.293 471 A HA 0.557 4.878 4.320 0.001 0.000 0.302 471 A C 0.199 177.726 177.584 -0.095 0.000 1.119 471 A CA -0.849 51.155 52.037 -0.056 0.000 0.823 471 A CB 0.444 19.401 19.000 -0.072 0.000 1.097 471 A HN 0.395 nan 8.150 nan 0.000 0.491 472 L N 1.226 122.403 121.223 -0.077 0.000 2.455 472 L HA 0.167 4.508 4.340 0.001 0.000 0.272 472 L C 0.255 177.033 176.870 -0.153 0.000 1.174 472 L CA 0.182 54.974 54.840 -0.081 0.000 0.869 472 L CB -0.366 41.674 42.059 -0.031 0.000 1.130 472 L HN 0.900 nan 8.230 nan 0.000 0.474 473 N N 0.397 118.952 118.700 -0.242 0.000 2.776 473 N HA -0.169 4.572 4.740 0.001 0.000 0.250 473 N C -0.971 174.177 175.510 -0.603 0.000 1.112 473 N CA 0.789 53.627 53.050 -0.353 0.000 0.733 473 N CB -1.406 37.039 38.487 -0.070 0.000 1.097 473 N HN 0.544 nan 8.380 nan 0.000 0.558 474 c N 0.994 119.131 118.600 -0.771 0.000 2.319 474 c HA 0.637 5.207 4.570 0.001 0.000 0.323 474 c C -0.484 173.226 174.090 -0.632 0.000 1.277 474 c CA -0.704 55.293 56.329 -0.554 0.000 1.517 474 c CB -0.311 42.029 42.510 -0.284 0.000 2.206 474 c HN 0.320 nan 8.230 nan 0.000 0.486 475 Y N -0.103 120.251 120.300 0.091 0.000 2.421 475 Y HA 0.411 4.961 4.550 0.001 0.000 0.339 475 Y C -0.451 175.525 175.900 0.127 0.000 0.996 475 Y CA -0.956 57.234 58.100 0.150 0.000 1.046 475 Y CB 0.656 39.199 38.460 0.139 0.000 1.226 475 Y HN 0.670 nan 8.280 nan 0.000 0.445 476 W N 5.182 126.593 121.300 0.185 0.000 2.322 476 W HA 0.205 4.866 4.660 0.001 0.000 0.328 476 W C -1.598 174.996 176.519 0.124 0.000 1.395 476 W CA -1.457 55.951 57.345 0.106 0.000 1.267 476 W CB 0.286 29.781 29.460 0.058 0.000 1.259 476 W HN 0.384 nan 8.180 nan 0.000 0.560 477 P HA -0.043 nan 4.420 nan 0.000 0.242 477 P C -0.121 177.243 177.300 0.106 0.000 1.197 477 P CA 0.932 64.027 63.100 -0.009 0.000 0.765 477 P CB 0.371 31.994 31.700 -0.128 0.000 0.936 478 L N 0.466 121.743 121.223 0.091 0.000 2.295 478 L HA 0.362 4.703 4.340 0.001 0.000 0.285 478 L C 0.273 177.010 176.870 -0.222 0.000 1.035 478 L CA -0.632 54.124 54.840 -0.139 0.000 0.806 478 L CB 0.829 42.754 42.059 -0.224 0.000 1.214 478 L HN -0.208 nan 8.230 nan 0.000 0.426 479 N N 1.201 119.587 118.700 -0.525 0.000 2.361 479 N HA 0.327 5.068 4.740 0.001 0.000 0.302 479 N C -1.116 174.099 175.510 -0.491 0.000 1.074 479 N CA -0.678 51.977 53.050 -0.658 0.000 0.850 479 N CB 1.731 39.552 38.487 -1.109 0.000 1.228 479 N HN 0.402 nan 8.380 nan 0.000 0.491 480 D N 0.537 120.799 120.400 -0.230 0.000 2.256 480 D HA 0.125 4.766 4.640 0.001 0.000 0.250 480 D C 0.802 177.087 176.300 -0.025 0.000 1.093 480 D CA -0.046 53.943 54.000 -0.019 0.000 0.882 480 D CB 0.861 41.807 40.800 0.243 0.000 1.185 480 D HN 0.492 nan 8.370 nan 0.000 0.437 481 Y N 1.560 121.826 120.300 -0.057 0.000 2.133 481 Y HA -0.029 4.521 4.550 0.001 0.000 0.287 481 Y C 1.682 177.319 175.900 -0.438 0.000 1.134 481 Y CA 0.740 58.676 58.100 -0.273 0.000 1.133 481 Y CB 0.201 38.234 38.460 -0.712 0.000 0.987 481 Y HN 0.651 nan 8.280 nan 0.000 0.502 482 G N 0.707 109.170 108.800 -0.560 0.000 2.587 482 G HA2 -0.300 3.660 3.960 0.001 0.000 0.274 482 G HA3 -0.300 3.660 3.960 0.001 0.000 0.274 482 G C -0.731 173.881 174.900 -0.480 0.000 1.046 482 G CA -0.439 44.084 45.100 -0.962 0.000 1.308 482 G HN 0.281 nan 8.290 nan 0.000 0.529 483 F N 1.367 121.139 119.950 -0.297 0.000 2.404 483 F HA 0.510 5.037 4.527 0.001 0.000 0.359 483 F C 0.777 176.435 175.800 -0.238 0.000 1.134 483 F CA -0.705 57.207 58.000 -0.146 0.000 1.160 483 F CB 0.668 39.602 39.000 -0.110 0.000 1.186 483 F HN 0.329 nan 8.300 nan 0.000 0.526 484 Y N 1.155 121.515 120.300 0.100 0.000 2.420 484 Y HA 0.146 4.697 4.550 0.001 0.000 0.334 484 Y C 1.456 177.388 175.900 0.054 0.000 1.094 484 Y CA -0.541 57.593 58.100 0.056 0.000 1.126 484 Y CB 1.739 40.212 38.460 0.021 0.000 1.217 484 Y HN 0.462 nan 8.280 nan 0.000 0.462 485 T N 0.050 114.705 114.554 0.169 0.000 2.977 485 T HA -0.122 4.229 4.350 0.001 0.000 0.271 485 T C 1.491 176.238 174.700 0.078 0.000 1.105 485 T CA 2.138 64.288 62.100 0.083 0.000 1.116 485 T CB -0.187 68.714 68.868 0.054 0.000 0.878 485 T HN 0.906 nan 8.240 nan 0.000 0.509 486 T N -0.777 113.843 114.554 0.111 0.000 3.037 486 T HA 0.117 4.468 4.350 0.001 0.000 0.251 486 T C 1.290 176.016 174.700 0.043 0.000 1.079 486 T CA 0.454 62.590 62.100 0.061 0.000 1.067 486 T CB -0.401 68.493 68.868 0.045 0.000 0.948 486 T HN 0.499 nan 8.240 nan 0.000 0.496 487 T N 0.849 115.445 114.554 0.071 0.000 2.734 487 T HA 0.427 4.777 4.350 0.001 0.000 0.314 487 T C 0.966 175.711 174.700 0.074 0.000 1.057 487 T CA -0.160 61.968 62.100 0.048 0.000 1.047 487 T CB 0.141 69.069 68.868 0.100 0.000 0.991 487 T HN 0.384 nan 8.240 nan 0.000 0.540 488 G N 0.674 109.528 108.800 0.090 0.000 2.544 488 G HA2 0.337 4.298 3.960 0.001 0.000 0.242 488 G HA3 0.337 4.298 3.960 0.001 0.000 0.242 488 G C 1.203 176.205 174.900 0.169 0.000 1.247 488 G CA -0.795 44.381 45.100 0.127 0.000 0.840 488 G HN 0.732 nan 8.290 nan 0.000 0.578 489 I N 2.238 122.882 120.570 0.124 0.000 2.145 489 I HA -0.219 3.951 4.170 0.001 0.000 0.244 489 I C 2.912 179.127 176.117 0.164 0.000 1.075 489 I CA 2.045 63.428 61.300 0.139 0.000 1.332 489 I CB -1.375 36.695 38.000 0.116 0.000 1.033 489 I HN 0.627 nan 8.210 nan 0.000 0.410 490 G N -0.919 107.945 108.800 0.107 0.000 2.499 490 G HA2 -0.271 3.689 3.960 0.001 0.000 0.221 490 G HA3 -0.271 3.689 3.960 0.001 0.000 0.221 490 G C 1.359 176.212 174.900 -0.078 0.000 1.109 490 G CA 0.597 45.692 45.100 -0.009 0.000 0.749 490 G HN 0.417 nan 8.290 nan 0.000 0.568 491 Y N 0.100 120.431 120.300 0.052 0.000 2.467 491 Y HA 0.312 4.862 4.550 0.000 0.000 0.250 491 Y C 1.594 177.591 175.900 0.162 0.000 1.155 491 Y CA -0.511 57.628 58.100 0.065 0.000 1.249 491 Y CB 0.405 38.894 38.460 0.049 0.000 1.146 491 Y HN 0.175 nan 8.280 nan 0.000 0.524 492 Q N 2.060 122.011 119.800 0.252 0.000 2.382 492 Q HA 0.183 4.523 4.340 0.001 0.000 0.229 492 Q C -2.391 173.546 176.000 -0.105 0.000 1.006 492 Q CA -2.107 53.754 55.803 0.097 0.000 0.916 492 Q CB 0.276 28.988 28.738 -0.044 0.000 1.235 492 Q HN -0.016 nan 8.270 nan 0.000 0.512 493 P HA 0.083 nan 4.420 nan 0.000 0.280 493 P C -1.562 175.245 177.300 -0.822 0.000 1.244 493 P CA 0.122 62.453 63.100 -1.282 0.000 0.784 493 P CB 0.449 30.907 31.700 -2.069 0.000 0.913 494 Y N 1.162 121.087 120.300 -0.626 0.000 2.409 494 Y HA 0.424 4.975 4.550 0.001 0.000 0.343 494 Y C 1.225 176.722 175.900 -0.671 0.000 0.973 494 Y CA -0.680 57.069 58.100 -0.584 0.000 1.064 494 Y CB 2.113 40.352 38.460 -0.368 0.000 1.207 494 Y HN 0.162 nan 8.280 nan 0.000 0.452 495 R N 1.437 121.415 120.500 -0.871 0.000 2.531 495 R HA 0.707 5.047 4.340 0.001 0.000 0.273 495 R C -1.331 174.634 176.300 -0.560 0.000 1.070 495 R CA -0.768 54.764 56.100 -0.947 0.000 1.112 495 R CB 1.121 30.412 30.300 -1.681 0.000 1.049 495 R HN 0.385 nan 8.270 nan 0.000 0.508 496 V N 2.627 122.276 119.914 -0.442 0.000 2.569 496 V HA 0.280 4.401 4.120 0.001 0.000 0.301 496 V C -0.630 175.216 176.094 -0.414 0.000 1.044 496 V CA -0.839 61.192 62.300 -0.448 0.000 0.874 496 V CB 2.019 33.399 31.823 -0.738 0.000 1.002 496 V HN 0.427 nan 8.190 nan 0.000 0.424 497 V N 5.390 125.191 119.914 -0.189 0.000 2.409 497 V HA 0.487 4.608 4.120 0.001 0.000 0.291 497 V C -0.297 175.690 176.094 -0.178 0.000 1.020 497 V CA -0.561 61.636 62.300 -0.171 0.000 0.848 497 V CB 2.077 33.744 31.823 -0.259 0.000 0.990 497 V HN 0.627 nan 8.190 nan 0.000 0.430 498 V N 6.943 126.793 119.914 -0.106 0.000 2.334 498 V HA 0.428 4.548 4.120 0.001 0.000 0.281 498 V C -0.112 175.978 176.094 -0.008 0.000 1.016 498 V CA -0.428 61.869 62.300 -0.006 0.000 0.832 498 V CB 1.421 33.321 31.823 0.128 0.000 0.999 498 V HN 0.626 nan 8.190 nan 0.000 0.439 499 L N 4.599 125.773 121.223 -0.083 0.000 2.265 499 L HA 0.522 4.862 4.340 0.001 0.000 0.288 499 L C 0.332 176.993 176.870 -0.348 0.000 1.058 499 L CA 0.183 54.883 54.840 -0.233 0.000 0.809 499 L CB 1.380 43.250 42.059 -0.314 0.000 1.179 499 L HN 0.602 nan 8.230 nan 0.000 0.429 500 S N 2.637 118.144 115.700 -0.321 0.000 2.578 500 S HA 0.703 5.174 4.470 0.001 0.000 0.301 500 S C -0.740 173.627 174.600 -0.389 0.000 1.091 500 S CA -0.533 57.562 58.200 -0.175 0.000 1.032 500 S CB 1.445 64.690 63.200 0.076 0.000 1.064 500 S HN 0.241 nan 8.310 nan 0.000 0.508 501 F N 1.110 121.184 119.950 0.206 0.000 2.493 501 F HA 0.549 5.076 4.527 0.001 0.000 0.329 501 F C 0.501 176.403 175.800 0.170 0.000 1.126 501 F CA -0.522 57.573 58.000 0.159 0.000 0.937 501 F CB 1.484 40.561 39.000 0.128 0.000 1.146 501 F HN 0.583 nan 8.300 nan 0.000 0.442 502 E N 0.000 120.380 120.200 0.300 0.000 2.725 502 E HA 0.000 4.350 4.350 0.001 0.000 0.291 502 E CA 0.000 56.537 56.400 0.228 0.000 0.976 502 E CB 0.000 29.829 29.700 0.215 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440