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 1hkx_1_M DATA FIRST_RESID 337 DATA SEQUENCE TIEDEDTKVR KQEIIKVTEQ LIEAISNGDF ESYTKMCDPG MTAFEPEALG DATA SEQUENCE NLVEGLDFHR FYFENLWSRN SKPVHTTILN PHIHLMGDES ACIAYIRITQ DATA SEQUENCE YLDAGGIPRT AQSEETRVWH RRDGKWQIVH FHRSGAPSV 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 337 T HA 0.000 nan 4.350 nan 0.000 0.228 337 T C 0.000 174.704 174.700 0.007 0.000 1.109 337 T CA 0.000 62.106 62.100 0.010 0.000 1.349 337 T CB 0.000 68.876 68.868 0.012 0.000 0.612 338 I N -2.545 118.029 120.570 0.006 0.000 5.157 338 I HA 0.461 4.630 4.170 -0.000 0.000 0.350 338 I C 0.469 176.588 176.117 0.003 0.000 1.233 338 I CA -0.612 60.690 61.300 0.004 0.000 1.476 338 I CB 0.186 38.188 38.000 0.003 0.000 1.619 338 I HN 0.298 nan 8.210 nan 0.000 0.557 339 E N 2.947 123.150 120.200 0.004 0.000 2.470 339 E HA -0.034 4.315 4.350 -0.000 0.000 0.258 339 E C -0.370 176.233 176.600 0.004 0.000 1.295 339 E CA 0.591 56.994 56.400 0.004 0.000 1.032 339 E CB 0.143 29.846 29.700 0.005 0.000 0.980 339 E HN 0.242 nan 8.360 nan 0.000 0.500 340 D N 2.286 122.688 120.400 0.004 0.000 3.939 340 D HA -0.218 4.422 4.640 -0.000 0.000 0.187 340 D C 0.799 177.101 176.300 0.004 0.000 1.256 340 D CA 0.599 54.601 54.000 0.004 0.000 0.750 340 D CB -0.259 40.544 40.800 0.006 0.000 0.973 340 D HN 0.445 nan 8.370 nan 0.000 0.481 341 E N 1.948 122.149 120.200 0.000 0.000 2.485 341 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 341 E C 0.937 177.535 176.600 -0.004 0.000 1.098 341 E CA 0.097 56.495 56.400 -0.002 0.000 0.878 341 E CB 0.163 29.860 29.700 -0.005 0.000 0.939 341 E HN 0.422 nan 8.360 nan 0.000 0.503 342 D N 0.699 121.098 120.400 -0.001 0.000 2.315 342 D HA -0.214 4.426 4.640 -0.000 0.000 0.211 342 D C 1.486 177.785 176.300 -0.003 0.000 0.977 342 D CA 1.617 55.616 54.000 -0.002 0.000 0.894 342 D CB -1.204 39.599 40.800 0.004 0.000 0.910 342 D HN 0.218 nan 8.370 nan 0.000 0.490 343 T N -3.494 111.060 114.554 -0.001 0.000 3.320 343 T HA -0.027 4.323 4.350 -0.000 0.000 0.258 343 T C 1.363 176.050 174.700 -0.020 0.000 1.176 343 T CA 0.743 62.841 62.100 -0.004 0.000 1.037 343 T CB -0.032 68.838 68.868 0.003 0.000 0.958 343 T HN 0.114 nan 8.240 nan 0.000 0.545 344 K N 1.671 122.057 120.400 -0.024 0.000 2.225 344 K HA 0.182 4.502 4.320 -0.000 0.000 0.204 344 K C 2.086 178.660 176.600 -0.044 0.000 1.047 344 K CA 1.137 57.402 56.287 -0.036 0.000 0.970 344 K CB -0.525 31.957 32.500 -0.030 0.000 0.939 344 K HN 0.285 nan 8.250 nan 0.000 0.472 345 V N -0.671 119.222 119.914 -0.034 0.000 3.041 345 V HA 0.097 4.216 4.120 -0.000 0.000 0.260 345 V C 2.065 178.134 176.094 -0.042 0.000 1.105 345 V CA 0.904 63.181 62.300 -0.038 0.000 1.125 345 V CB -0.506 31.302 31.823 -0.025 0.000 0.730 345 V HN 0.138 nan 8.190 nan 0.000 0.479 346 R N 0.890 121.372 120.500 -0.030 0.000 2.062 346 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 346 R C 2.503 178.751 176.300 -0.086 0.000 1.136 346 R CA 1.822 57.908 56.100 -0.022 0.000 0.948 346 R CB -0.343 29.961 30.300 0.007 0.000 0.845 346 R HN 0.484 nan 8.270 nan 0.000 0.430 347 K N 0.315 120.662 120.400 -0.089 0.000 2.097 347 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 347 K C 2.143 178.646 176.600 -0.162 0.000 1.049 347 K CA 1.236 57.445 56.287 -0.130 0.000 0.933 347 K CB -0.052 32.388 32.500 -0.100 0.000 0.717 347 K HN 0.002 nan 8.250 nan 0.000 0.442 348 Q N 1.696 121.420 119.800 -0.127 0.000 2.226 348 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 348 Q C 1.721 177.624 176.000 -0.162 0.000 0.975 348 Q CA 1.573 57.299 55.803 -0.128 0.000 0.866 348 Q CB 0.016 28.701 28.738 -0.089 0.000 0.915 348 Q HN 0.334 nan 8.270 nan 0.000 0.440 349 E N -0.836 119.262 120.200 -0.170 0.000 2.072 349 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 349 E C 1.592 177.958 176.600 -0.391 0.000 0.982 349 E CA 0.920 57.202 56.400 -0.197 0.000 0.803 349 E CB -0.030 29.611 29.700 -0.099 0.000 0.755 349 E HN 0.397 nan 8.360 nan 0.000 0.453 350 I N 1.469 121.737 120.570 -0.504 0.000 2.208 350 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 350 I C 2.195 177.974 176.117 -0.563 0.000 1.097 350 I CA 1.140 61.984 61.300 -0.759 0.000 1.363 350 I CB -0.268 37.358 38.000 -0.623 0.000 1.051 350 I HN 0.236 nan 8.210 nan 0.000 0.413 351 I N -0.258 120.104 120.570 -0.348 0.000 2.394 351 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 351 I C 2.413 178.376 176.117 -0.256 0.000 1.136 351 I CA 0.863 62.003 61.300 -0.267 0.000 1.425 351 I CB -0.366 37.515 38.000 -0.198 0.000 1.079 351 I HN 0.162 nan 8.210 nan 0.000 0.425 352 K N 1.613 121.860 120.400 -0.255 0.000 2.002 352 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 352 K C 1.983 178.450 176.600 -0.222 0.000 1.048 352 K CA 2.249 58.417 56.287 -0.198 0.000 0.930 352 K CB -0.716 31.687 32.500 -0.162 0.000 0.714 352 K HN 0.306 nan 8.250 nan 0.000 0.438 353 V N -1.647 118.039 119.914 -0.380 0.000 2.358 353 V HA -0.167 3.952 4.120 -0.000 0.000 0.246 353 V C 1.822 177.788 176.094 -0.213 0.000 1.047 353 V CA 2.332 64.380 62.300 -0.419 0.000 1.035 353 V CB -1.359 29.895 31.823 -0.949 0.000 0.658 353 V HN 0.308 nan 8.190 nan 0.000 0.452 354 T N -0.001 114.416 114.554 -0.228 0.000 2.833 354 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 354 T C 1.809 176.515 174.700 0.010 0.000 1.054 354 T CA 2.004 64.196 62.100 0.154 0.000 1.135 354 T CB -0.252 68.644 68.868 0.046 0.000 0.869 354 T HN 0.687 nan 8.240 nan 0.000 0.466 355 E N 0.621 120.768 120.200 -0.088 0.000 2.112 355 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 355 E C 2.463 179.053 176.600 -0.018 0.000 0.979 355 E CA 0.611 56.963 56.400 -0.080 0.000 0.814 355 E CB 0.065 29.702 29.700 -0.105 0.000 0.762 355 E HN 0.525 nan 8.360 nan 0.000 0.460 356 Q N 0.214 120.010 119.800 -0.007 0.000 2.020 356 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 356 Q C 2.331 178.383 176.000 0.087 0.000 0.982 356 Q CA 1.281 57.102 55.803 0.031 0.000 0.838 356 Q CB -0.216 28.537 28.738 0.024 0.000 0.899 356 Q HN 0.223 nan 8.270 nan 0.000 0.423 357 L N 0.759 122.063 121.223 0.136 0.000 2.043 357 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 357 L C 2.007 178.983 176.870 0.177 0.000 1.075 357 L CA 1.658 56.606 54.840 0.180 0.000 0.752 357 L CB -0.218 41.987 42.059 0.245 0.000 0.891 357 L HN 0.241 nan 8.230 nan 0.000 0.432 358 I N -1.104 119.534 120.570 0.114 0.000 2.546 358 I HA -0.212 3.958 4.170 -0.000 0.000 0.255 358 I C 2.443 178.610 176.117 0.083 0.000 1.163 358 I CA 1.003 62.354 61.300 0.085 0.000 1.457 358 I CB -0.201 37.815 38.000 0.026 0.000 1.092 358 I HN 0.410 nan 8.210 nan 0.000 0.434 359 E N 1.081 121.327 120.200 0.078 0.000 2.107 359 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 359 E C 2.303 178.981 176.600 0.129 0.000 0.982 359 E CA 1.100 57.546 56.400 0.076 0.000 0.809 359 E CB 0.069 29.802 29.700 0.055 0.000 0.756 359 E HN 0.475 nan 8.360 nan 0.000 0.459 360 A N 1.203 124.130 122.820 0.180 0.000 1.877 360 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 360 A C 2.129 179.945 177.584 0.387 0.000 1.186 360 A CA 1.271 53.468 52.037 0.268 0.000 0.620 360 A CB -0.647 18.525 19.000 0.286 0.000 0.822 360 A HN 0.275 nan 8.150 nan 0.000 0.443 361 I N -0.116 120.663 120.570 0.348 0.000 2.226 361 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 361 I C 2.568 178.703 176.117 0.029 0.000 1.100 361 I CA 1.507 62.920 61.300 0.189 0.000 1.374 361 I CB -0.226 37.822 38.000 0.080 0.000 1.057 361 I HN 0.223 nan 8.210 nan 0.000 0.413 362 S N 0.785 116.525 115.700 0.067 0.000 2.423 362 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 362 S C 1.524 176.169 174.600 0.075 0.000 1.014 362 S CA 1.079 59.302 58.200 0.039 0.000 0.965 362 S CB -0.240 62.983 63.200 0.039 0.000 0.785 362 S HN 0.458 nan 8.310 nan 0.000 0.495 363 N N 0.621 119.401 118.700 0.133 0.000 2.353 363 N HA 0.172 4.912 4.740 -0.000 0.000 0.185 363 N C 0.874 176.531 175.510 0.244 0.000 1.098 363 N CA 0.633 53.775 53.050 0.153 0.000 0.872 363 N CB 0.101 38.668 38.487 0.133 0.000 0.970 363 N HN 0.410 nan 8.380 nan 0.000 0.467 364 G N 1.690 110.693 108.800 0.338 0.000 2.353 364 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.294 364 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.294 364 G C -0.783 174.563 174.900 0.742 0.000 1.077 364 G CA 0.142 45.622 45.100 0.635 0.000 1.098 364 G HN 0.361 nan 8.290 nan 0.000 0.511 365 D N -0.193 120.608 120.400 0.669 0.000 2.412 365 D HA 0.352 4.992 4.640 -0.000 0.000 0.276 365 D C 1.038 177.479 176.300 0.236 0.000 1.196 365 D CA -1.089 53.134 54.000 0.373 0.000 0.905 365 D CB -0.150 40.787 40.800 0.229 0.000 1.081 365 D HN 0.036 nan 8.370 nan 0.000 0.502 366 F N 2.304 122.228 119.950 -0.042 0.000 2.161 366 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 366 F C 1.605 177.318 175.800 -0.146 0.000 1.089 366 F CA 1.607 59.317 58.000 -0.484 0.000 1.282 366 F CB 0.316 39.119 39.000 -0.330 0.000 1.010 366 F HN 0.267 nan 8.300 nan 0.000 0.485 367 E N -0.003 120.201 120.200 0.007 0.000 2.038 367 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 367 E C 2.406 178.954 176.600 -0.087 0.000 1.000 367 E CA 1.843 58.222 56.400 -0.034 0.000 0.803 367 E CB -1.049 28.676 29.700 0.041 0.000 0.750 367 E HN 0.264 nan 8.360 nan 0.000 0.448 368 S N 0.014 115.701 115.700 -0.021 0.000 2.370 368 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 368 S C 1.834 176.409 174.600 -0.042 0.000 1.033 368 S CA 1.324 59.524 58.200 -0.000 0.000 1.011 368 S CB -0.557 62.681 63.200 0.062 0.000 0.852 368 S HN 0.342 nan 8.310 nan 0.000 0.457 369 Y N 2.606 122.772 120.300 -0.224 0.000 2.128 369 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 369 Y C 2.634 178.323 175.900 -0.351 0.000 1.154 369 Y CA 1.945 59.873 58.100 -0.288 0.000 1.149 369 Y CB -0.958 37.202 38.460 -0.501 0.000 0.976 369 Y HN 0.196 nan 8.280 nan 0.000 0.505 370 T N 0.420 114.699 114.554 -0.458 0.000 2.788 370 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 370 T C 1.868 176.437 174.700 -0.220 0.000 1.044 370 T CA 1.630 63.497 62.100 -0.388 0.000 1.139 370 T CB -0.298 68.361 68.868 -0.349 0.000 0.867 370 T HN 0.312 nan 8.240 nan 0.000 0.454 371 K N 0.761 121.070 120.400 -0.152 0.000 2.211 371 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 371 K C 1.706 178.285 176.600 -0.036 0.000 1.047 371 K CA 1.200 57.448 56.287 -0.065 0.000 0.935 371 K CB -0.153 32.329 32.500 -0.030 0.000 0.728 371 K HN 0.346 nan 8.250 nan 0.000 0.452 372 M N 0.176 119.726 119.600 -0.083 0.000 2.431 372 M HA 0.097 4.576 4.480 -0.000 0.000 0.237 372 M C -0.506 175.733 176.300 -0.102 0.000 1.130 372 M CA -0.287 55.018 55.300 0.010 0.000 1.002 372 M CB 0.813 33.459 32.600 0.077 0.000 1.524 372 M HN 0.023 nan 8.290 nan 0.000 0.482 373 C N 1.048 120.232 119.300 -0.193 0.000 2.379 373 C HA 0.376 4.835 4.460 -0.000 0.000 0.323 373 C C 0.136 175.090 174.990 -0.060 0.000 1.262 373 C CA -1.445 57.458 59.018 -0.193 0.000 1.581 373 C CB 1.179 28.726 27.740 -0.321 0.000 2.221 373 C HN 0.342 nan 8.230 nan 0.000 0.497 374 D N 3.114 123.506 120.400 -0.014 0.000 2.389 374 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 374 D C -1.555 174.759 176.300 0.024 0.000 1.128 374 D CA -1.443 52.569 54.000 0.021 0.000 0.884 374 D CB 1.440 42.259 40.800 0.031 0.000 1.194 374 D HN 0.221 nan 8.370 nan 0.000 0.441 375 P HA -0.001 nan 4.420 nan 0.000 0.221 375 P C 0.885 178.216 177.300 0.052 0.000 1.145 375 P CA 0.983 64.113 63.100 0.051 0.000 0.795 375 P CB 0.233 31.959 31.700 0.044 0.000 0.775 376 G N -1.532 107.286 108.800 0.030 0.000 3.314 376 G HA2 0.101 4.061 3.960 -0.000 0.000 0.238 376 G HA3 0.101 4.061 3.960 -0.000 0.000 0.238 376 G C 0.302 175.211 174.900 0.016 0.000 1.184 376 G CA -0.319 44.792 45.100 0.018 0.000 0.806 376 G HN 0.225 nan 8.290 nan 0.000 0.536 377 M N 2.565 122.187 119.600 0.037 0.000 2.250 377 M HA 0.241 4.721 4.480 -0.000 0.000 0.337 377 M C 0.489 176.800 176.300 0.017 0.000 1.161 377 M CA 0.485 55.808 55.300 0.037 0.000 1.088 377 M CB 0.592 33.230 32.600 0.064 0.000 1.639 377 M HN 0.152 nan 8.290 nan 0.000 0.447 378 T N 2.473 117.009 114.554 -0.030 0.000 2.912 378 T HA 0.919 5.269 4.350 -0.000 0.000 0.288 378 T C -0.876 173.589 174.700 -0.391 0.000 1.030 378 T CA -0.759 61.264 62.100 -0.128 0.000 1.020 378 T CB 1.857 70.685 68.868 -0.067 0.000 1.056 378 T HN 0.903 nan 8.240 nan 0.000 0.480 379 A N 1.463 123.931 122.820 -0.586 0.000 2.574 379 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 379 A C -1.580 175.535 177.584 -0.782 0.000 1.062 379 A CA -0.999 50.447 52.037 -0.985 0.000 0.686 379 A CB 1.237 19.463 19.000 -1.290 0.000 1.285 379 A HN 0.841 nan 8.150 nan 0.000 0.403 380 F N 1.205 120.765 119.950 -0.649 0.000 2.477 380 F HA 0.557 5.084 4.527 -0.000 0.000 0.335 380 F C 0.390 175.994 175.800 -0.326 0.000 1.130 380 F CA -0.129 57.567 58.000 -0.508 0.000 0.948 380 F CB 1.910 40.394 39.000 -0.859 0.000 1.154 380 F HN 0.800 nan 8.300 nan 0.000 0.439 381 E N 3.675 123.893 120.200 0.030 0.000 2.390 381 E HA 0.351 4.701 4.350 -0.000 0.000 0.280 381 E C -2.837 173.810 176.600 0.079 0.000 0.992 381 E CA -2.137 54.332 56.400 0.115 0.000 0.790 381 E CB 2.158 31.988 29.700 0.217 0.000 1.248 381 E HN 0.124 nan 8.360 nan 0.000 0.447 382 P HA -0.191 nan 4.420 nan 0.000 0.216 382 P C 0.499 177.845 177.300 0.076 0.000 1.150 382 P CA 1.450 64.584 63.100 0.056 0.000 0.843 382 P CB 0.182 31.909 31.700 0.044 0.000 0.787 383 E N -0.366 119.898 120.200 0.107 0.000 2.204 383 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 383 E C 1.837 178.617 176.600 0.301 0.000 0.990 383 E CA 1.276 57.797 56.400 0.201 0.000 0.821 383 E CB -0.978 28.836 29.700 0.190 0.000 0.750 383 E HN 0.204 nan 8.360 nan 0.000 0.477 384 A N 0.579 123.483 122.820 0.139 0.000 2.302 384 A HA 0.144 4.463 4.320 -0.000 0.000 0.219 384 A C 0.409 177.989 177.584 -0.006 0.000 1.243 384 A CA -0.189 51.816 52.037 -0.054 0.000 0.856 384 A CB -0.747 18.029 19.000 -0.373 0.000 0.893 384 A HN 0.282 nan 8.150 nan 0.000 0.491 385 L N -1.734 119.516 121.223 0.044 0.000 3.954 385 L HA -0.333 4.007 4.340 -0.000 0.000 0.462 385 L C 1.301 178.169 176.870 -0.003 0.000 1.195 385 L CA 0.450 55.304 54.840 0.024 0.000 0.739 385 L CB -2.345 39.736 42.059 0.035 0.000 1.599 385 L HN 0.853 nan 8.230 nan 0.000 0.838 386 G N -1.864 106.925 108.800 -0.018 0.000 2.199 386 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 386 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 386 G C 0.331 175.243 174.900 0.019 0.000 0.982 386 G CA 0.306 45.381 45.100 -0.040 0.000 0.632 386 G HN 0.537 nan 8.290 nan 0.000 0.529 387 N N 0.308 119.024 118.700 0.027 0.000 2.492 387 N HA 0.506 5.246 4.740 -0.000 0.000 0.289 387 N C -0.493 175.043 175.510 0.043 0.000 1.133 387 N CA -0.565 52.502 53.050 0.030 0.000 0.961 387 N CB 1.721 40.171 38.487 -0.062 0.000 1.186 387 N HN 0.153 nan 8.380 nan 0.000 0.493 388 L N 2.771 123.973 121.223 -0.035 0.000 2.257 388 L HA 0.327 4.667 4.340 -0.000 0.000 0.290 388 L C -0.323 176.341 176.870 -0.344 0.000 1.044 388 L CA -0.557 54.054 54.840 -0.381 0.000 0.810 388 L CB 0.539 42.309 42.059 -0.482 0.000 1.193 388 L HN 0.294 nan 8.230 nan 0.000 0.425 389 V N 2.915 122.574 119.914 -0.426 0.000 2.716 389 V HA 0.666 4.786 4.120 -0.000 0.000 0.304 389 V C -0.386 175.565 176.094 -0.239 0.000 1.053 389 V CA -0.764 61.312 62.300 -0.372 0.000 0.984 389 V CB 1.927 33.379 31.823 -0.619 0.000 1.021 389 V HN 0.918 nan 8.190 nan 0.000 0.467 390 E N 1.224 121.347 120.200 -0.129 0.000 2.317 390 E HA 0.639 4.988 4.350 -0.000 0.000 0.270 390 E C -0.093 176.532 176.600 0.040 0.000 0.885 390 E CA 0.095 56.469 56.400 -0.043 0.000 0.760 390 E CB 1.918 31.589 29.700 -0.048 0.000 1.227 390 E HN 1.810 nan 8.360 nan 0.000 0.434 391 G N 1.452 110.312 108.800 0.100 0.000 2.757 391 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.638 391 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.638 391 G C -0.193 174.890 174.900 0.305 0.000 1.344 391 G CA -0.284 44.911 45.100 0.160 0.000 0.855 391 G HN 0.443 nan 8.290 nan 0.000 0.537 392 L N 0.006 121.444 121.223 0.358 0.000 2.585 392 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 392 L C 2.182 179.367 176.870 0.526 0.000 1.113 392 L CA 1.182 56.377 54.840 0.593 0.000 0.876 392 L CB 0.090 42.469 42.059 0.534 0.000 1.072 392 L HN 0.646 nan 8.230 nan 0.000 0.468 393 D N -0.491 120.093 120.400 0.308 0.000 2.123 393 D HA -0.278 4.361 4.640 -0.000 0.000 0.196 393 D C 2.004 178.388 176.300 0.140 0.000 0.992 393 D CA 1.354 55.466 54.000 0.187 0.000 0.833 393 D CB -0.040 40.831 40.800 0.117 0.000 0.954 393 D HN 0.258 nan 8.370 nan 0.000 0.455 394 F N 0.481 120.410 119.950 -0.035 0.000 2.161 394 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 394 F C 2.221 178.016 175.800 -0.007 0.000 1.089 394 F CA 1.530 59.457 58.000 -0.123 0.000 1.282 394 F CB -0.042 38.789 39.000 -0.282 0.000 1.010 394 F HN 0.186 nan 8.300 nan 0.000 0.485 395 H N -0.687 118.706 119.070 0.538 0.000 2.502 395 H HA 0.014 4.569 4.556 -0.000 0.000 0.283 395 H C 2.289 177.916 175.328 0.498 0.000 1.015 395 H CA 0.955 57.362 56.048 0.598 0.000 1.298 395 H CB -0.496 29.656 29.762 0.649 0.000 1.411 395 H HN 0.325 nan 8.280 nan 0.000 0.556 396 R N 0.680 121.361 120.500 0.301 0.000 2.127 396 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 396 R C 1.924 178.119 176.300 -0.175 0.000 1.134 396 R CA 0.779 56.724 56.100 -0.258 0.000 0.975 396 R CB -0.382 29.559 30.300 -0.597 0.000 0.865 396 R HN 0.160 nan 8.270 nan 0.000 0.447 397 F N 0.449 120.203 119.950 -0.327 0.000 2.202 397 F HA -0.198 4.328 4.527 -0.000 0.000 0.301 397 F C 1.015 176.446 175.800 -0.615 0.000 1.082 397 F CA 1.427 59.102 58.000 -0.543 0.000 1.313 397 F CB -0.160 38.368 39.000 -0.787 0.000 1.024 397 F HN 0.034 nan 8.300 nan 0.000 0.495 398 Y N -2.026 118.122 120.300 -0.253 0.000 2.519 398 Y HA -0.017 4.533 4.550 -0.000 0.000 0.287 398 Y C 1.854 177.444 175.900 -0.517 0.000 1.128 398 Y CA 0.609 58.469 58.100 -0.401 0.000 1.282 398 Y CB -0.627 37.680 38.460 -0.255 0.000 1.027 398 Y HN 0.024 nan 8.280 nan 0.000 0.551 399 F N 0.262 120.034 119.950 -0.296 0.000 2.123 399 F HA -0.061 4.466 4.527 -0.001 0.000 0.289 399 F C 2.201 177.410 175.800 -0.986 0.000 1.099 399 F CA 1.163 58.955 58.000 -0.346 0.000 1.234 399 F CB -0.500 38.488 39.000 -0.020 0.000 1.034 399 F HN -0.104 nan 8.300 nan 0.000 0.479 400 E N 0.050 119.865 120.200 -0.642 0.000 2.171 400 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 400 E C 0.402 176.350 176.600 -1.087 0.000 0.997 400 E CA 1.479 57.377 56.400 -0.837 0.000 0.810 400 E CB -0.368 29.053 29.700 -0.464 0.000 0.738 400 E HN 0.408 nan 8.360 nan 0.000 0.467 401 N N -0.173 117.926 118.700 -1.002 0.000 2.453 401 N HA 0.229 4.969 4.740 -0.000 0.000 0.270 401 N C -1.045 174.054 175.510 -0.685 0.000 1.195 401 N CA 0.120 52.651 53.050 -0.865 0.000 0.902 401 N CB 0.749 38.604 38.487 -1.052 0.000 1.186 401 N HN -0.057 nan 8.380 nan 0.000 0.510 402 L N -0.479 120.294 121.223 -0.749 0.000 2.409 402 L HA 0.226 4.566 4.340 -0.000 0.000 0.262 402 L C -0.522 176.251 176.870 -0.162 0.000 1.346 402 L CA -0.252 54.356 54.840 -0.386 0.000 0.848 402 L CB 0.444 42.324 42.059 -0.299 0.000 1.006 402 L HN 0.348 nan 8.230 nan 0.000 0.505 403 W N -0.334 120.933 121.300 -0.056 0.000 2.996 403 W HA -0.012 4.648 4.660 -0.001 0.000 0.270 403 W C 1.900 178.411 176.519 -0.013 0.000 1.280 403 W CA -0.052 57.281 57.345 -0.021 0.000 1.549 403 W CB 0.731 30.182 29.460 -0.016 0.000 1.079 403 W HN 0.520 nan 8.180 nan 0.000 0.629 404 S N 1.070 116.894 115.700 0.208 0.000 3.110 404 S HA 0.001 4.471 4.470 -0.000 0.000 0.253 404 S C 1.203 175.864 174.600 0.101 0.000 1.074 404 S CA -0.039 58.234 58.200 0.122 0.000 1.201 404 S CB -0.345 62.896 63.200 0.069 0.000 0.889 404 S HN 0.124 nan 8.310 nan 0.000 0.490 405 R N 1.785 122.362 120.500 0.129 0.000 2.328 405 R HA 0.073 4.413 4.340 -0.000 0.000 0.207 405 R C 1.269 177.613 176.300 0.074 0.000 1.056 405 R CA 0.164 56.324 56.100 0.099 0.000 1.016 405 R CB -1.021 29.349 30.300 0.117 0.000 0.872 405 R HN 0.596 nan 8.270 nan 0.000 0.471 406 N N 1.078 119.819 118.700 0.068 0.000 2.009 406 N HA -0.131 4.609 4.740 -0.000 0.000 0.195 406 N C 1.326 176.865 175.510 0.049 0.000 1.076 406 N CA 2.040 55.120 53.050 0.050 0.000 0.863 406 N CB -0.483 38.031 38.487 0.045 0.000 1.062 406 N HN 0.209 nan 8.380 nan 0.000 0.425 407 S N 0.124 115.852 115.700 0.047 0.000 2.723 407 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 407 S C 0.859 175.492 174.600 0.055 0.000 0.967 407 S CA 0.582 58.809 58.200 0.045 0.000 0.958 407 S CB -0.083 63.141 63.200 0.040 0.000 0.778 407 S HN 0.130 nan 8.310 nan 0.000 0.537 408 K N 2.200 122.637 120.400 0.061 0.000 3.109 408 K HA 0.401 4.721 4.320 -0.000 0.000 0.214 408 K C -3.067 173.579 176.600 0.077 0.000 1.196 408 K CA -2.507 53.823 56.287 0.072 0.000 1.115 408 K CB 0.038 32.576 32.500 0.062 0.000 1.103 408 K HN 0.145 nan 8.250 nan 0.000 0.467 409 P HA 0.021 nan 4.420 nan 0.000 0.271 409 P C -1.074 176.288 177.300 0.103 0.000 1.233 409 P CA -0.170 62.977 63.100 0.078 0.000 0.764 409 P CB 1.137 32.875 31.700 0.063 0.000 0.825 410 V N 4.196 124.176 119.914 0.110 0.000 2.540 410 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 410 V C -0.399 175.785 176.094 0.151 0.000 1.035 410 V CA -0.542 61.839 62.300 0.135 0.000 0.873 410 V CB 1.652 33.536 31.823 0.101 0.000 0.992 410 V HN 0.547 nan 8.190 nan 0.000 0.428 411 H N 2.313 121.425 119.070 0.070 0.000 2.457 411 H HA 0.731 5.286 4.556 -0.000 0.000 0.335 411 H C -0.357 175.006 175.328 0.059 0.000 1.115 411 H CA 0.027 56.106 56.048 0.053 0.000 1.219 411 H CB 1.704 31.490 29.762 0.040 0.000 1.471 411 H HN 0.677 nan 8.280 nan 0.000 0.491 412 T N 3.874 118.109 114.554 -0.531 0.000 2.887 412 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 412 T C -0.876 173.611 174.700 -0.356 0.000 1.021 412 T CA -0.796 61.128 62.100 -0.295 0.000 1.000 412 T CB 1.458 70.235 68.868 -0.152 0.000 1.034 412 T HN 0.661 nan 8.240 nan 0.000 0.467 413 T N 2.247 116.732 114.554 -0.115 0.000 2.916 413 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 413 T C -0.412 174.293 174.700 0.009 0.000 1.031 413 T CA -0.558 61.515 62.100 -0.044 0.000 0.993 413 T CB 0.942 69.835 68.868 0.041 0.000 1.045 413 T HN 0.465 nan 8.240 nan 0.000 0.454 414 I N 3.735 124.296 120.570 -0.016 0.000 2.361 414 I HA 0.254 4.424 4.170 -0.000 0.000 0.282 414 I C -0.323 175.823 176.117 0.048 0.000 1.075 414 I CA -0.676 60.627 61.300 0.004 0.000 1.205 414 I CB 0.559 38.436 38.000 -0.205 0.000 1.406 414 I HN 0.299 nan 8.210 nan 0.000 0.481 415 L N 5.399 126.689 121.223 0.112 0.000 2.397 415 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 415 L C 1.179 178.124 176.870 0.125 0.000 1.148 415 L CA 0.345 55.243 54.840 0.096 0.000 0.825 415 L CB 0.530 42.644 42.059 0.092 0.000 1.117 415 L HN 0.764 nan 8.230 nan 0.000 0.456 416 N N 1.801 120.553 118.700 0.086 0.000 2.686 416 N HA -0.134 4.605 4.740 -0.000 0.000 0.261 416 N C -2.292 173.320 175.510 0.169 0.000 1.001 416 N CA -0.524 52.590 53.050 0.107 0.000 0.764 416 N CB -0.257 38.326 38.487 0.161 0.000 0.898 416 N HN 0.376 nan 8.380 nan 0.000 0.544 417 P HA 0.098 nan 4.420 nan 0.000 0.271 417 P C -0.942 176.324 177.300 -0.056 0.000 1.218 417 P CA 0.608 63.767 63.100 0.098 0.000 0.780 417 P CB 0.527 32.218 31.700 -0.016 0.000 0.901 418 H N 2.077 121.157 119.070 0.017 0.000 3.018 418 H HA 0.322 4.877 4.556 -0.000 0.000 0.334 418 H C -0.555 174.699 175.328 -0.124 0.000 0.983 418 H CA -0.489 55.510 56.048 -0.082 0.000 1.363 418 H CB 1.127 30.824 29.762 -0.107 0.000 1.668 418 H HN 0.224 nan 8.280 nan 0.000 0.513 419 I N 3.138 123.660 120.570 -0.080 0.000 2.428 419 I HA 0.124 4.294 4.170 -0.000 0.000 0.296 419 I C 0.391 176.416 176.117 -0.154 0.000 0.985 419 I CA -0.321 60.936 61.300 -0.072 0.000 1.260 419 I CB 0.829 38.784 38.000 -0.076 0.000 1.389 419 I HN 0.483 nan 8.210 nan 0.000 0.484 420 H N 6.540 125.657 119.070 0.078 0.000 2.786 420 H HA 0.408 4.964 4.556 -0.000 0.000 0.284 420 H C -0.840 174.528 175.328 0.067 0.000 1.104 420 H CA -0.571 55.522 56.048 0.075 0.000 1.339 420 H CB 0.977 30.791 29.762 0.086 0.000 1.427 420 H HN 0.358 nan 8.280 nan 0.000 0.497 421 L N 4.521 125.838 121.223 0.157 0.000 2.418 421 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 421 L C 0.184 177.138 176.870 0.140 0.000 1.135 421 L CA 0.049 54.963 54.840 0.123 0.000 0.870 421 L CB 0.147 42.257 42.059 0.084 0.000 1.154 421 L HN 0.337 nan 8.230 nan 0.000 0.462 422 M N 3.252 122.943 119.600 0.152 0.000 2.114 422 M HA 0.494 4.973 4.480 -0.000 0.000 0.332 422 M C 0.662 177.042 176.300 0.133 0.000 1.014 422 M CA 0.037 55.416 55.300 0.132 0.000 0.956 422 M CB 1.572 34.255 32.600 0.137 0.000 1.551 422 M HN 0.745 nan 8.290 nan 0.000 0.427 423 G N 2.421 111.282 108.800 0.101 0.000 2.578 423 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.284 423 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.284 423 G C 0.149 175.111 174.900 0.103 0.000 1.283 423 G CA 0.251 45.404 45.100 0.088 0.000 0.944 423 G HN 0.723 nan 8.290 nan 0.000 0.558 424 D N 0.043 120.493 120.400 0.083 0.000 2.449 424 D HA 0.088 4.728 4.640 -0.000 0.000 0.210 424 D C 1.854 178.198 176.300 0.073 0.000 1.094 424 D CA 0.429 54.479 54.000 0.084 0.000 0.846 424 D CB 0.567 41.387 40.800 0.033 0.000 1.003 424 D HN 0.605 nan 8.370 nan 0.000 0.504 425 E N 0.688 120.910 120.200 0.036 0.000 2.472 425 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 425 E C 0.488 177.137 176.600 0.081 0.000 1.033 425 E CA 0.048 56.385 56.400 -0.105 0.000 0.886 425 E CB 0.710 30.310 29.700 -0.166 0.000 0.944 425 E HN 0.095 nan 8.360 nan 0.000 0.492 426 S N -0.550 115.353 115.700 0.337 0.000 2.661 426 S HA 0.846 5.315 4.470 -0.000 0.000 0.285 426 S C -0.733 174.098 174.600 0.385 0.000 1.138 426 S CA -0.584 57.906 58.200 0.484 0.000 0.855 426 S CB 2.628 66.038 63.200 0.351 0.000 1.136 426 S HN 0.041 nan 8.310 nan 0.000 0.484 427 A N -0.358 122.641 122.820 0.299 0.000 2.601 427 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 427 A C -1.197 176.536 177.584 0.248 0.000 1.075 427 A CA -0.539 51.587 52.037 0.149 0.000 0.671 427 A CB 1.055 19.960 19.000 -0.158 0.000 1.277 427 A HN 1.881 nan 8.150 nan 0.000 0.417 428 C N 1.680 121.126 119.300 0.243 0.000 2.551 428 C HA 0.817 5.277 4.460 -0.000 0.000 0.332 428 C C -1.109 174.045 174.990 0.273 0.000 1.139 428 C CA -0.394 58.796 59.018 0.287 0.000 1.328 428 C CB -0.294 27.609 27.740 0.270 0.000 1.903 428 C HN 0.972 nan 8.230 nan 0.000 0.459 429 I N 5.513 126.268 120.570 0.308 0.000 2.545 429 I HA 0.776 4.946 4.170 -0.000 0.000 0.292 429 I C -0.309 175.998 176.117 0.317 0.000 1.040 429 I CA -0.126 61.348 61.300 0.291 0.000 1.068 429 I CB 1.815 40.001 38.000 0.310 0.000 1.251 429 I HN 0.923 nan 8.210 nan 0.000 0.424 430 A N 6.949 129.936 122.820 0.279 0.000 2.356 430 A HA 0.827 5.146 4.320 -0.000 0.000 0.310 430 A C -1.634 176.097 177.584 0.244 0.000 1.075 430 A CA -0.341 51.789 52.037 0.154 0.000 0.746 430 A CB 1.064 20.111 19.000 0.078 0.000 1.221 430 A HN 0.788 nan 8.150 nan 0.000 0.443 431 Y N 0.323 120.669 120.300 0.076 0.000 2.689 431 Y HA 0.744 5.293 4.550 -0.000 0.000 0.333 431 Y C -1.075 174.855 175.900 0.050 0.000 1.208 431 Y CA -1.703 56.439 58.100 0.071 0.000 1.055 431 Y CB 0.765 39.258 38.460 0.055 0.000 1.304 431 Y HN 0.401 nan 8.280 nan 0.000 0.455 432 I N 2.505 123.172 120.570 0.162 0.000 2.396 432 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 432 I C -0.135 176.104 176.117 0.203 0.000 0.999 432 I CA -0.438 60.911 61.300 0.081 0.000 1.310 432 I CB 1.430 39.481 38.000 0.085 0.000 1.404 432 I HN 0.732 nan 8.210 nan 0.000 0.496 433 R N 6.579 127.153 120.500 0.123 0.000 2.288 433 R HA 0.506 4.846 4.340 -0.000 0.000 0.326 433 R C -1.192 175.172 176.300 0.105 0.000 0.959 433 R CA -0.549 55.658 56.100 0.179 0.000 0.834 433 R CB 0.770 31.171 30.300 0.168 0.000 1.157 433 R HN 0.412 nan 8.270 nan 0.000 0.470 434 I N 3.809 124.439 120.570 0.101 0.000 2.354 434 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 434 I C 0.237 176.408 176.117 0.090 0.000 0.989 434 I CA -0.300 61.054 61.300 0.091 0.000 1.188 434 I CB 1.595 39.648 38.000 0.088 0.000 1.342 434 I HN 0.608 nan 8.210 nan 0.000 0.457 435 T N 5.348 119.973 114.554 0.120 0.000 2.879 435 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 435 T C -0.712 174.135 174.700 0.245 0.000 0.993 435 T CA -0.648 61.538 62.100 0.145 0.000 0.975 435 T CB 1.305 70.235 68.868 0.104 0.000 0.981 435 T HN 0.561 nan 8.240 nan 0.000 0.439 436 Q N 3.498 123.431 119.800 0.222 0.000 2.340 436 Q HA 0.551 4.890 4.340 -0.000 0.000 0.259 436 Q C -1.037 175.097 176.000 0.224 0.000 0.964 436 Q CA -0.772 55.134 55.803 0.172 0.000 0.900 436 Q CB 1.233 30.050 28.738 0.133 0.000 1.228 436 Q HN 0.817 nan 8.270 nan 0.000 0.449 437 Y N -0.355 119.971 120.300 0.045 0.000 2.634 437 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 437 Y C -0.832 175.084 175.900 0.028 0.000 1.058 437 Y CA -1.387 56.734 58.100 0.036 0.000 1.081 437 Y CB 0.665 39.140 38.460 0.025 0.000 1.295 437 Y HN 0.263 nan 8.280 nan 0.000 0.487 438 L N 1.217 122.507 121.223 0.112 0.000 2.452 438 L HA 0.093 4.432 4.340 -0.000 0.000 0.194 438 L C 0.845 177.753 176.870 0.062 0.000 1.251 438 L CA 1.496 56.347 54.840 0.019 0.000 2.559 438 L CB -1.261 40.826 42.059 0.046 0.000 2.362 438 L HN 1.142 nan 8.230 nan 0.000 1.086 439 D N 0.890 121.349 120.400 0.099 0.000 3.294 439 D HA -0.414 4.226 4.640 -0.000 0.000 0.201 439 D C 0.617 176.960 176.300 0.072 0.000 1.509 439 D CA 1.449 55.509 54.000 0.100 0.000 0.998 439 D CB -0.815 40.072 40.800 0.145 0.000 0.630 439 D HN 0.963 nan 8.370 nan 0.000 0.696 440 A N -0.849 122.026 122.820 0.091 0.000 2.745 440 A HA 0.151 4.471 4.320 -0.000 0.000 0.296 440 A C 1.947 179.547 177.584 0.026 0.000 1.500 440 A CA 2.023 54.097 52.037 0.062 0.000 0.766 440 A CB -2.141 16.888 19.000 0.048 0.000 1.030 440 A HN 2.420 nan 8.150 nan 0.000 0.489 441 G N -2.598 106.219 108.800 0.029 0.000 2.241 441 G HA2 0.288 4.248 3.960 -0.000 0.000 0.244 441 G HA3 0.288 4.248 3.960 -0.000 0.000 0.244 441 G C 1.065 175.972 174.900 0.012 0.000 0.998 441 G CA 0.987 46.097 45.100 0.016 0.000 0.621 441 G HN 2.883 nan 8.290 nan 0.000 0.519 442 G N -0.751 108.055 108.800 0.010 0.000 2.192 442 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.193 442 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.193 442 G C 0.303 175.194 174.900 -0.016 0.000 0.999 442 G CA 0.181 45.284 45.100 0.005 0.000 0.659 442 G HN 1.254 nan 8.290 nan 0.000 0.503 443 I N 1.498 122.051 120.570 -0.029 0.000 2.662 443 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 443 I C -2.034 174.025 176.117 -0.096 0.000 1.046 443 I CA -2.276 58.994 61.300 -0.050 0.000 1.361 443 I CB 1.154 39.127 38.000 -0.046 0.000 1.429 443 I HN -0.150 nan 8.210 nan 0.000 0.558 444 P HA 0.268 nan 4.420 nan 0.000 0.281 444 P C -0.992 176.174 177.300 -0.222 0.000 1.252 444 P CA -0.265 62.745 63.100 -0.149 0.000 0.778 444 P CB 0.666 32.310 31.700 -0.093 0.000 0.895 445 R N 1.698 121.946 120.500 -0.421 0.000 2.837 445 R HA 0.698 5.038 4.340 -0.000 0.000 0.271 445 R C -0.612 175.406 176.300 -0.470 0.000 0.993 445 R CA -0.549 55.258 56.100 -0.489 0.000 0.931 445 R CB 1.481 31.382 30.300 -0.664 0.000 1.206 445 R HN 0.265 nan 8.270 nan 0.000 0.474 446 T N 0.433 114.888 114.554 -0.166 0.000 2.861 446 T HA 0.768 5.117 4.350 -0.000 0.000 0.287 446 T C -0.815 173.988 174.700 0.171 0.000 1.003 446 T CA -0.635 61.484 62.100 0.031 0.000 0.977 446 T CB 2.054 70.939 68.868 0.029 0.000 0.996 446 T HN 0.634 nan 8.240 nan 0.000 0.448 447 A N 2.447 125.426 122.820 0.264 0.000 2.413 447 A HA 0.859 5.179 4.320 -0.000 0.000 0.307 447 A C -0.896 176.759 177.584 0.118 0.000 1.087 447 A CA -0.752 51.406 52.037 0.203 0.000 0.750 447 A CB 1.882 21.009 19.000 0.212 0.000 1.296 447 A HN 0.695 nan 8.150 nan 0.000 0.423 448 Q N 0.304 120.151 119.800 0.079 0.000 2.397 448 Q HA 0.687 5.027 4.340 -0.000 0.000 0.275 448 Q C -1.244 174.777 176.000 0.035 0.000 1.090 448 Q CA -0.437 55.400 55.803 0.057 0.000 0.809 448 Q CB 2.112 30.880 28.738 0.050 0.000 1.362 448 Q HN 1.220 nan 8.270 nan 0.000 0.431 449 S N 1.463 117.177 115.700 0.023 0.000 2.537 449 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 449 S C -1.514 173.061 174.600 -0.041 0.000 1.148 449 S CA -0.982 57.218 58.200 0.001 0.000 0.868 449 S CB 1.625 64.829 63.200 0.007 0.000 1.115 449 S HN 0.575 nan 8.310 nan 0.000 0.461 450 E N 1.279 121.441 120.200 -0.063 0.000 2.227 450 E HA 0.540 4.890 4.350 -0.000 0.000 0.282 450 E C -0.568 175.922 176.600 -0.183 0.000 1.015 450 E CA -0.388 55.932 56.400 -0.133 0.000 0.823 450 E CB 0.979 30.615 29.700 -0.107 0.000 1.081 450 E HN 0.612 nan 8.360 nan 0.000 0.396 451 E N 1.477 121.443 120.200 -0.390 0.000 2.266 451 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 451 E C -0.897 175.489 176.600 -0.357 0.000 0.879 451 E CA -0.864 55.312 56.400 -0.373 0.000 0.762 451 E CB 2.267 31.666 29.700 -0.501 0.000 1.199 451 E HN 0.271 nan 8.360 nan 0.000 0.422 452 T N 2.489 116.998 114.554 -0.076 0.000 2.824 452 T HA 0.416 4.765 4.350 -0.000 0.000 0.282 452 T C -0.580 174.188 174.700 0.114 0.000 0.993 452 T CA -0.838 61.285 62.100 0.038 0.000 0.967 452 T CB 0.788 69.711 68.868 0.092 0.000 0.960 452 T HN 0.143 nan 8.240 nan 0.000 0.441 453 R N 2.708 123.286 120.500 0.130 0.000 2.435 453 R HA 0.459 4.799 4.340 -0.000 0.000 0.308 453 R C -1.197 175.076 176.300 -0.046 0.000 0.975 453 R CA -0.605 55.482 56.100 -0.022 0.000 0.867 453 R CB 1.742 32.014 30.300 -0.047 0.000 1.171 453 R HN 0.395 nan 8.270 nan 0.000 0.470 454 V N 3.830 123.711 119.914 -0.056 0.000 2.348 454 V HA 0.324 4.444 4.120 -0.000 0.000 0.270 454 V C -0.422 175.672 176.094 -0.001 0.000 1.037 454 V CA -0.800 61.544 62.300 0.073 0.000 0.872 454 V CB 0.288 32.212 31.823 0.169 0.000 1.002 454 V HN 0.549 nan 8.190 nan 0.000 0.464 455 W N 3.368 124.757 121.300 0.147 0.000 2.512 455 W HA 0.640 5.300 4.660 -0.000 0.000 0.335 455 W C 0.176 176.960 176.519 0.442 0.000 1.088 455 W CA -0.362 57.111 57.345 0.213 0.000 1.236 455 W CB 0.774 30.213 29.460 -0.036 0.000 1.307 455 W HN 0.571 nan 8.180 nan 0.000 0.567 456 H N 2.308 121.809 119.070 0.718 0.000 2.966 456 H HA 0.324 4.880 4.556 -0.000 0.000 0.347 456 H C -1.080 174.465 175.328 0.361 0.000 1.048 456 H CA -0.975 55.385 56.048 0.521 0.000 1.295 456 H CB 1.523 31.444 29.762 0.265 0.000 1.744 456 H HN 0.583 nan 8.280 nan 0.000 0.513 457 R N 4.431 124.583 120.500 -0.579 0.000 2.248 457 R HA 0.199 4.538 4.340 -0.000 0.000 0.328 457 R C -0.459 175.518 176.300 -0.539 0.000 1.067 457 R CA -0.508 55.102 56.100 -0.818 0.000 0.924 457 R CB 0.402 29.856 30.300 -1.409 0.000 1.013 457 R HN 0.634 nan 8.270 nan 0.000 0.454 458 R N 4.855 125.233 120.500 -0.202 0.000 2.387 458 R HA 0.153 4.493 4.340 -0.000 0.000 0.314 458 R C -0.488 175.746 176.300 -0.110 0.000 0.958 458 R CA -0.225 55.843 56.100 -0.054 0.000 0.846 458 R CB 0.678 31.028 30.300 0.083 0.000 1.147 458 R HN 0.835 nan 8.270 nan 0.000 0.447 459 D N 2.538 122.874 120.400 -0.106 0.000 3.798 459 D HA -0.236 4.404 4.640 -0.000 0.000 0.150 459 D C 0.751 176.948 176.300 -0.171 0.000 0.953 459 D CA 1.840 55.778 54.000 -0.104 0.000 1.089 459 D CB -1.092 39.669 40.800 -0.065 0.000 0.535 459 D HN 0.712 nan 8.370 nan 0.000 0.563 460 G N 0.284 108.994 108.800 -0.150 0.000 2.921 460 G HA2 0.106 4.066 3.960 -0.000 0.000 0.213 460 G HA3 0.106 4.066 3.960 -0.000 0.000 0.213 460 G C 0.375 175.140 174.900 -0.225 0.000 1.143 460 G CA 0.442 45.428 45.100 -0.190 0.000 0.764 460 G HN 0.411 nan 8.290 nan 0.000 0.542 461 K N 0.320 120.623 120.400 -0.161 0.000 2.130 461 K HA 0.247 4.566 4.320 -0.000 0.000 0.268 461 K C -1.191 175.364 176.600 -0.075 0.000 0.983 461 K CA -1.242 54.995 56.287 -0.083 0.000 0.893 461 K CB 1.466 33.969 32.500 0.005 0.000 1.066 461 K HN 0.096 nan 8.250 nan 0.000 0.450 462 W N 1.479 122.796 121.300 0.029 0.000 2.237 462 W HA 0.253 4.913 4.660 -0.001 0.000 0.335 462 W C 0.363 177.047 176.519 0.275 0.000 1.230 462 W CA -0.176 57.244 57.345 0.124 0.000 1.253 462 W CB 0.929 30.399 29.460 0.016 0.000 1.129 462 W HN 0.383 nan 8.180 nan 0.000 0.590 463 Q N 2.087 122.295 119.800 0.682 0.000 2.379 463 Q HA 0.326 4.666 4.340 -0.000 0.000 0.278 463 Q C -0.914 175.256 176.000 0.284 0.000 1.068 463 Q CA -1.195 54.859 55.803 0.420 0.000 0.816 463 Q CB 2.592 31.468 28.738 0.229 0.000 1.387 463 Q HN 0.193 nan 8.270 nan 0.000 0.413 464 I N 2.477 122.982 120.570 -0.108 0.000 2.436 464 I HA -0.026 4.143 4.170 -0.000 0.000 0.289 464 I C 1.025 177.085 176.117 -0.096 0.000 1.083 464 I CA 0.482 61.562 61.300 -0.367 0.000 1.372 464 I CB 1.057 38.735 38.000 -0.536 0.000 1.408 464 I HN 0.587 nan 8.210 nan 0.000 0.516 465 V N 6.838 126.741 119.914 -0.018 0.000 2.825 465 V HA -0.006 4.114 4.120 -0.000 0.000 0.246 465 V C 0.202 176.349 176.094 0.088 0.000 1.068 465 V CA 0.845 63.175 62.300 0.049 0.000 1.088 465 V CB -0.199 31.678 31.823 0.089 0.000 0.733 465 V HN 0.913 nan 8.190 nan 0.000 0.468 466 H N -0.826 118.221 119.070 -0.038 0.000 3.094 466 H HA 0.485 5.041 4.556 -0.000 0.000 0.335 466 H C -1.382 173.984 175.328 0.064 0.000 1.254 466 H CA -1.092 54.932 56.048 -0.039 0.000 1.240 466 H CB 1.579 31.309 29.762 -0.052 0.000 1.936 466 H HN 0.054 nan 8.280 nan 0.000 0.536 467 F N 1.949 121.401 119.950 -0.831 0.000 2.645 467 F HA 0.584 5.110 4.527 -0.000 0.000 0.310 467 F C -1.889 173.656 175.800 -0.425 0.000 1.102 467 F CA -0.763 56.958 58.000 -0.466 0.000 0.952 467 F CB 1.662 40.508 39.000 -0.256 0.000 1.326 467 F HN 0.725 nan 8.300 nan 0.000 0.456 468 H N 1.749 120.899 119.070 0.133 0.000 2.934 468 H HA 0.553 5.109 4.556 -0.000 0.000 0.340 468 H C -1.531 173.922 175.328 0.208 0.000 1.008 468 H CA -0.905 55.230 56.048 0.145 0.000 1.317 468 H CB 1.415 31.306 29.762 0.214 0.000 1.670 468 H HN 0.963 nan 8.280 nan 0.000 0.516 469 R N 3.769 124.576 120.500 0.512 0.000 2.670 469 R HA 0.550 4.890 4.340 -0.000 0.000 0.289 469 R C -1.429 175.024 176.300 0.254 0.000 0.965 469 R CA -0.576 55.703 56.100 0.298 0.000 0.899 469 R CB 1.921 32.371 30.300 0.250 0.000 1.173 469 R HN 0.525 nan 8.270 nan 0.000 0.456 470 S N 1.146 116.916 115.700 0.118 0.000 2.542 470 S HA 0.862 5.332 4.470 -0.000 0.000 0.293 470 S C -0.365 174.256 174.600 0.034 0.000 1.089 470 S CA 0.076 58.319 58.200 0.071 0.000 0.961 470 S CB 1.862 65.073 63.200 0.018 0.000 1.062 470 S HN 1.069 nan 8.310 nan 0.000 0.483 471 G N 1.533 110.350 108.800 0.029 0.000 2.501 471 G HA2 0.159 4.119 3.960 -0.000 0.000 0.213 471 G HA3 0.159 4.119 3.960 -0.000 0.000 0.213 471 G C 0.464 175.377 174.900 0.021 0.000 1.158 471 G CA 0.216 45.328 45.100 0.021 0.000 1.079 471 G HN 1.148 nan 8.290 nan 0.000 0.586 472 A N 0.387 123.217 122.820 0.017 0.000 2.050 472 A HA 0.733 5.053 4.320 -0.000 0.000 0.214 472 A C -1.163 176.407 177.584 -0.024 0.000 1.577 472 A CA 1.392 53.432 52.037 0.005 0.000 0.752 472 A CB -1.134 17.878 19.000 0.020 0.000 1.220 472 A HN 0.772 nan 8.150 nan 0.000 0.543 473 P HA -0.087 nan 4.420 nan 0.000 0.273 473 P C 0.554 177.805 177.300 -0.082 0.000 1.177 473 P CA 1.286 64.348 63.100 -0.063 0.000 0.765 473 P CB 0.471 32.158 31.700 -0.021 0.000 0.780 474 S N 0.612 116.234 115.700 -0.131 0.000 3.393 474 S HA 0.561 5.031 4.470 -0.000 0.000 0.209 474 S C 0.210 174.701 174.600 -0.183 0.000 0.897 474 S CA 0.886 58.981 58.200 -0.176 0.000 0.825 474 S CB -0.265 62.791 63.200 -0.239 0.000 0.898 474 S HN 0.487 nan 8.310 nan 0.000 0.615 475 V N 0.000 119.794 119.914 -0.199 0.000 2.409 475 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556