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 3kua_1_B DATA FIRST_RESID 362 DATA SEQUENCE MTRRTIFELR KARDRAHILE GLALALANID EIIELIKNAP TPAEAKEGLI DATA SEQUENCE SRGWDLGNVA SMLERAGTDA ARPDWLEPEF GIREGKYFLT EQQAQAILEL DATA SEQUENCE RLHRLTGLEH EKILDEYKAL LDEIAELMHI L 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 362 M HA 0.000 nan 4.480 nan 0.000 0.227 362 M C 0.000 176.315 176.300 0.025 0.000 1.140 362 M CA 0.000 55.307 55.300 0.012 0.000 0.988 362 M CB 0.000 32.608 32.600 0.013 0.000 1.302 363 T N 0.991 115.559 114.554 0.024 0.000 2.746 363 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 363 T C 2.180 176.906 174.700 0.044 0.000 1.039 363 T CA 4.456 66.575 62.100 0.032 0.000 1.142 363 T CB -0.409 68.474 68.868 0.025 0.000 0.866 363 T HN 1.211 nan 8.240 nan 0.000 0.444 364 R N 0.741 121.263 120.500 0.038 0.000 2.091 364 R HA 0.016 4.355 4.340 -0.002 0.000 0.238 364 R C 2.686 179.034 176.300 0.080 0.000 1.136 364 R CA 2.544 58.675 56.100 0.051 0.000 0.959 364 R CB -1.902 28.413 30.300 0.026 0.000 0.856 364 R HN 0.709 nan 8.270 nan 0.000 0.437 365 R N 0.200 120.728 120.500 0.047 0.000 2.105 365 R HA -0.118 4.221 4.340 -0.002 0.000 0.239 365 R C 2.672 179.071 176.300 0.166 0.000 1.135 365 R CA 2.473 58.610 56.100 0.061 0.000 0.967 365 R CB -1.896 28.411 30.300 0.011 0.000 0.861 365 R HN 0.767 nan 8.270 nan 0.000 0.442 366 T N -0.933 113.690 114.554 0.114 0.000 2.985 366 T HA 0.062 4.410 4.350 -0.002 0.000 0.266 366 T C 2.043 176.810 174.700 0.112 0.000 1.076 366 T CA 1.142 63.308 62.100 0.110 0.000 1.135 366 T CB -0.297 68.613 68.868 0.070 0.000 0.890 366 T HN 0.478 nan 8.240 nan 0.000 0.480 367 I N 0.102 120.741 120.570 0.115 0.000 2.315 367 I HA 0.021 4.189 4.170 -0.002 0.000 0.248 367 I C 2.120 178.310 176.117 0.121 0.000 1.117 367 I CA 1.375 62.732 61.300 0.096 0.000 1.404 367 I CB -0.452 37.601 38.000 0.089 0.000 1.071 367 I HN 0.289 nan 8.210 nan 0.000 0.419 368 F N 2.012 121.977 119.950 0.024 0.000 2.102 368 F HA -0.204 4.324 4.527 0.001 0.000 0.298 368 F C 2.526 178.344 175.800 0.031 0.000 1.105 368 F CA 1.611 59.628 58.000 0.028 0.000 1.239 368 F CB -0.125 38.890 39.000 0.024 0.000 0.991 368 F HN -0.050 nan 8.300 nan 0.000 0.474 369 E N 0.565 120.881 120.200 0.192 0.000 2.110 369 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 369 E C 2.196 178.771 176.600 -0.041 0.000 0.988 369 E CA 1.162 57.597 56.400 0.060 0.000 0.804 369 E CB -0.761 29.029 29.700 0.151 0.000 0.745 369 E HN 0.446 nan 8.360 nan 0.000 0.458 370 L N 1.605 122.822 121.223 -0.010 0.000 2.017 370 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 370 L C 2.236 179.073 176.870 -0.056 0.000 1.073 370 L CA 1.767 56.595 54.840 -0.020 0.000 0.745 370 L CB -0.372 41.687 42.059 0.001 0.000 0.894 370 L HN -0.058 nan 8.230 nan 0.000 0.432 371 R N -0.345 120.102 120.500 -0.087 0.000 2.091 371 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 371 R C 2.381 178.611 176.300 -0.117 0.000 1.136 371 R CA 2.038 58.083 56.100 -0.092 0.000 0.959 371 R CB -0.648 29.590 30.300 -0.104 0.000 0.856 371 R HN 0.527 nan 8.270 nan 0.000 0.437 372 K N 0.192 120.449 120.400 -0.239 0.000 2.167 372 K HA 0.147 4.466 4.320 -0.002 0.000 0.203 372 K C 2.079 178.640 176.600 -0.065 0.000 1.052 372 K CA 0.954 57.128 56.287 -0.189 0.000 0.956 372 K CB -0.423 31.872 32.500 -0.342 0.000 0.735 372 K HN 0.299 nan 8.250 nan 0.000 0.451 373 A N 1.585 124.372 122.820 -0.054 0.000 1.933 373 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 373 A C 2.463 180.052 177.584 0.008 0.000 1.175 373 A CA 1.640 53.669 52.037 -0.013 0.000 0.628 373 A CB -0.555 18.436 19.000 -0.015 0.000 0.814 373 A HN 0.598 nan 8.150 nan 0.000 0.444 374 R N -0.319 120.179 120.500 -0.003 0.000 2.081 374 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 374 R C 1.580 177.920 176.300 0.068 0.000 1.131 374 R CA 1.470 57.575 56.100 0.008 0.000 0.960 374 R CB -0.339 29.934 30.300 -0.045 0.000 0.856 374 R HN 0.447 nan 8.270 nan 0.000 0.436 375 D N -0.038 120.424 120.400 0.103 0.000 2.144 375 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 375 D C 1.866 178.295 176.300 0.214 0.000 0.978 375 D CA 1.015 55.146 54.000 0.219 0.000 0.833 375 D CB -0.065 40.864 40.800 0.214 0.000 0.961 375 D HN 0.115 nan 8.370 nan 0.000 0.470 376 R N 0.533 121.111 120.500 0.130 0.000 2.066 376 R HA -0.037 4.301 4.340 -0.002 0.000 0.232 376 R C 2.178 178.565 176.300 0.144 0.000 1.131 376 R CA 1.366 57.535 56.100 0.114 0.000 0.955 376 R CB -0.173 30.169 30.300 0.069 0.000 0.851 376 R HN 0.074 nan 8.270 nan 0.000 0.432 377 A N -0.249 122.661 122.820 0.151 0.000 1.940 377 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 377 A C 1.922 179.680 177.584 0.288 0.000 1.176 377 A CA 1.977 54.149 52.037 0.225 0.000 0.631 377 A CB -0.858 18.220 19.000 0.130 0.000 0.814 377 A HN 0.616 nan 8.150 nan 0.000 0.446 378 H N -0.114 119.040 119.070 0.140 0.000 2.321 378 H HA -0.095 4.460 4.556 -0.002 0.000 0.300 378 H C 1.763 177.155 175.328 0.107 0.000 1.087 378 H CA 2.036 58.158 56.048 0.123 0.000 1.319 378 H CB -0.084 29.730 29.762 0.087 0.000 1.379 378 H HN 0.333 nan 8.280 nan 0.000 0.501 379 I N 0.381 120.994 120.570 0.071 0.000 2.179 379 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 379 I C 2.491 178.562 176.117 -0.078 0.000 1.088 379 I CA 1.054 62.339 61.300 -0.025 0.000 1.357 379 I CB -1.166 36.867 38.000 0.055 0.000 1.051 379 I HN 0.360 nan 8.210 nan 0.000 0.409 380 L N 0.274 121.494 121.223 -0.005 0.000 2.083 380 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 380 L C 2.557 179.302 176.870 -0.208 0.000 1.083 380 L CA 1.292 56.112 54.840 -0.032 0.000 0.752 380 L CB -0.517 41.610 42.059 0.113 0.000 0.899 380 L HN 0.314 nan 8.230 nan 0.000 0.433 381 E N 0.187 120.235 120.200 -0.254 0.000 2.077 381 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 381 E C 2.189 178.500 176.600 -0.483 0.000 0.989 381 E CA 1.157 57.251 56.400 -0.510 0.000 0.800 381 E CB -0.139 29.426 29.700 -0.226 0.000 0.746 381 E HN 0.463 nan 8.360 nan 0.000 0.452 382 G N 1.073 109.644 108.800 -0.383 0.000 2.402 382 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 382 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 382 G C 1.565 176.252 174.900 -0.355 0.000 1.162 382 G CA 0.663 45.534 45.100 -0.382 0.000 0.777 382 G HN 0.188 nan 8.290 nan 0.000 0.539 383 L N 0.717 121.774 121.223 -0.276 0.000 2.042 383 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 383 L C 3.408 180.122 176.870 -0.261 0.000 1.076 383 L CA 1.113 55.810 54.840 -0.239 0.000 0.749 383 L CB -0.545 41.418 42.059 -0.160 0.000 0.893 383 L HN 0.299 nan 8.230 nan 0.000 0.432 384 A N 0.074 122.726 122.820 -0.280 0.000 1.933 384 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 384 A C 2.247 179.664 177.584 -0.278 0.000 1.175 384 A CA 1.749 53.641 52.037 -0.242 0.000 0.628 384 A CB -0.625 18.174 19.000 -0.333 0.000 0.814 384 A HN 0.342 nan 8.150 nan 0.000 0.444 385 L N -0.449 120.529 121.223 -0.407 0.000 2.027 385 L HA 0.005 4.343 4.340 -0.002 0.000 0.206 385 L C 2.713 179.339 176.870 -0.406 0.000 1.074 385 L CA 2.065 56.643 54.840 -0.435 0.000 0.745 385 L CB -0.687 40.967 42.059 -0.676 0.000 0.898 385 L HN 0.331 nan 8.230 nan 0.000 0.433 386 A N -0.217 122.331 122.820 -0.454 0.000 1.865 386 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 386 A C 2.188 179.558 177.584 -0.358 0.000 1.191 386 A CA 2.192 53.945 52.037 -0.472 0.000 0.623 386 A CB -1.138 17.615 19.000 -0.411 0.000 0.826 386 A HN 0.497 nan 8.150 nan 0.000 0.444 387 L N -0.938 120.090 121.223 -0.325 0.000 2.549 387 L HA -0.063 4.276 4.340 -0.002 0.000 0.229 387 L C 2.494 179.223 176.870 -0.236 0.000 1.158 387 L CA 0.557 55.180 54.840 -0.363 0.000 0.842 387 L CB -0.301 41.395 42.059 -0.606 0.000 0.952 387 L HN 0.453 nan 8.230 nan 0.000 0.452 388 A N -0.966 121.757 122.820 -0.161 0.000 2.275 388 A HA 0.083 4.402 4.320 -0.002 0.000 0.212 388 A C 1.159 178.700 177.584 -0.072 0.000 1.201 388 A CA 0.264 52.257 52.037 -0.074 0.000 0.843 388 A CB -0.013 18.949 19.000 -0.063 0.000 0.873 388 A HN 0.363 nan 8.150 nan 0.000 0.492 389 N N -0.296 118.326 118.700 -0.130 0.000 2.451 389 N HA 0.246 4.985 4.740 -0.002 0.000 0.271 389 N C 0.684 176.134 175.510 -0.100 0.000 1.410 389 N CA -0.025 52.980 53.050 -0.074 0.000 0.884 389 N CB 0.541 38.992 38.487 -0.060 0.000 1.332 389 N HN 0.357 nan 8.380 nan 0.000 0.498 390 I N 0.589 121.091 120.570 -0.113 0.000 2.151 390 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 390 I C 1.724 177.803 176.117 -0.063 0.000 1.080 390 I CA 1.413 62.641 61.300 -0.120 0.000 1.339 390 I CB 0.069 37.996 38.000 -0.121 0.000 1.039 390 I HN 0.000 nan 8.210 nan 0.000 0.409 391 D N 0.425 120.811 120.400 -0.023 0.000 2.092 391 D HA -0.247 4.392 4.640 -0.002 0.000 0.193 391 D C 2.059 178.379 176.300 0.033 0.000 0.994 391 D CA 1.463 55.464 54.000 0.003 0.000 0.828 391 D CB -0.232 40.576 40.800 0.013 0.000 0.963 391 D HN 0.427 nan 8.370 nan 0.000 0.450 392 E N 0.016 120.263 120.200 0.077 0.000 2.107 392 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 392 E C 2.196 178.915 176.600 0.198 0.000 0.982 392 E CA 0.376 56.874 56.400 0.163 0.000 0.809 392 E CB 0.106 29.968 29.700 0.269 0.000 0.756 392 E HN 0.104 nan 8.360 nan 0.000 0.459 393 I N 1.578 122.189 120.570 0.068 0.000 2.127 393 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 393 I C 2.435 178.547 176.117 -0.009 0.000 1.075 393 I CA 0.973 62.241 61.300 -0.055 0.000 1.334 393 I CB -0.928 36.918 38.000 -0.257 0.000 1.040 393 I HN 0.267 nan 8.210 nan 0.000 0.405 394 I N 0.842 121.397 120.570 -0.026 0.000 2.163 394 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 394 I C 2.617 178.740 176.117 0.011 0.000 1.085 394 I CA 1.461 62.750 61.300 -0.018 0.000 1.347 394 I CB -1.397 36.589 38.000 -0.024 0.000 1.044 394 I HN 0.412 nan 8.210 nan 0.000 0.408 395 E N 1.065 121.283 120.200 0.029 0.000 2.118 395 E HA -0.253 4.095 4.350 -0.002 0.000 0.195 395 E C 2.440 179.070 176.600 0.050 0.000 0.992 395 E CA 1.252 57.673 56.400 0.036 0.000 0.804 395 E CB -0.115 29.610 29.700 0.041 0.000 0.741 395 E HN 0.522 nan 8.360 nan 0.000 0.458 396 L N 0.517 121.790 121.223 0.083 0.000 2.056 396 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 396 L C 2.368 179.277 176.870 0.065 0.000 1.078 396 L CA 0.986 55.884 54.840 0.097 0.000 0.749 396 L CB -0.168 42.003 42.059 0.186 0.000 0.901 396 L HN 0.185 nan 8.230 nan 0.000 0.433 397 I N 0.175 120.773 120.570 0.046 0.000 2.142 397 I HA -0.324 3.845 4.170 -0.002 0.000 0.240 397 I C 2.544 178.670 176.117 0.015 0.000 1.078 397 I CA 1.463 62.776 61.300 0.022 0.000 1.343 397 I CB -0.404 37.594 38.000 -0.002 0.000 1.046 397 I HN 0.220 nan 8.210 nan 0.000 0.405 398 K N 0.653 121.060 120.400 0.011 0.000 2.127 398 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 398 K C 1.744 178.352 176.600 0.013 0.000 1.047 398 K CA 1.580 57.872 56.287 0.009 0.000 0.927 398 K CB -0.268 32.236 32.500 0.007 0.000 0.716 398 K HN 0.320 nan 8.250 nan 0.000 0.450 399 N N 0.184 118.896 118.700 0.020 0.000 2.457 399 N HA -0.011 4.728 4.740 -0.002 0.000 0.180 399 N C 0.061 175.583 175.510 0.020 0.000 1.050 399 N CA 0.374 53.436 53.050 0.019 0.000 0.906 399 N CB 0.095 38.596 38.487 0.023 0.000 0.968 399 N HN 0.115 nan 8.380 nan 0.000 0.445 400 A N 1.350 124.184 122.820 0.023 0.000 2.363 400 A HA 0.376 4.695 4.320 -0.002 0.000 0.270 400 A C -1.268 176.326 177.584 0.016 0.000 1.121 400 A CA -1.021 51.030 52.037 0.023 0.000 0.800 400 A CB 0.565 19.583 19.000 0.029 0.000 1.052 400 A HN -0.017 nan 8.150 nan 0.000 0.493 401 P HA 0.019 nan 4.420 nan 0.000 0.222 401 P C 0.464 177.770 177.300 0.010 0.000 1.153 401 P CA 1.674 64.781 63.100 0.011 0.000 0.798 401 P CB 0.120 31.827 31.700 0.011 0.000 0.796 402 T N -7.300 107.261 114.554 0.012 0.000 2.843 402 T HA 0.412 4.761 4.350 -0.002 0.000 0.302 402 T C -2.580 172.126 174.700 0.011 0.000 1.232 402 T CA -2.051 60.055 62.100 0.010 0.000 1.009 402 T CB 1.651 70.525 68.868 0.010 0.000 1.254 402 T HN -0.367 nan 8.240 nan 0.000 0.504 403 P HA 0.017 nan 4.420 nan 0.000 0.218 403 P C 1.662 178.970 177.300 0.014 0.000 1.148 403 P CA 1.507 64.611 63.100 0.007 0.000 0.822 403 P CB -0.260 31.441 31.700 0.001 0.000 0.784 404 A N 0.168 122.997 122.820 0.015 0.000 1.877 404 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 404 A C 2.156 179.758 177.584 0.030 0.000 1.186 404 A CA 1.715 53.765 52.037 0.021 0.000 0.620 404 A CB -1.222 17.788 19.000 0.018 0.000 0.822 404 A HN 0.178 nan 8.150 nan 0.000 0.443 405 E N -0.356 119.861 120.200 0.028 0.000 2.110 405 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 405 E C 2.262 178.888 176.600 0.044 0.000 0.988 405 E CA 0.841 57.261 56.400 0.034 0.000 0.804 405 E CB -0.263 29.453 29.700 0.028 0.000 0.745 405 E HN 0.625 nan 8.360 nan 0.000 0.458 406 A N 1.715 124.559 122.820 0.039 0.000 1.930 406 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 406 A C 2.062 179.683 177.584 0.063 0.000 1.175 406 A CA 1.458 53.524 52.037 0.048 0.000 0.627 406 A CB -0.327 18.691 19.000 0.030 0.000 0.815 406 A HN 0.058 nan 8.150 nan 0.000 0.443 407 K N -0.397 120.034 120.400 0.051 0.000 2.057 407 K HA -0.222 4.097 4.320 -0.002 0.000 0.207 407 K C 2.002 178.656 176.600 0.090 0.000 1.049 407 K CA 1.775 58.098 56.287 0.061 0.000 0.931 407 K CB -0.120 32.406 32.500 0.043 0.000 0.714 407 K HN 0.354 nan 8.250 nan 0.000 0.440 408 E N 0.085 120.333 120.200 0.080 0.000 2.150 408 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 408 E C 1.733 178.398 176.600 0.108 0.000 0.985 408 E CA 1.656 58.111 56.400 0.091 0.000 0.814 408 E CB -0.521 29.220 29.700 0.068 0.000 0.752 408 E HN 0.446 nan 8.360 nan 0.000 0.466 409 G N 0.358 109.221 108.800 0.105 0.000 2.408 409 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 409 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 409 G C 1.593 176.611 174.900 0.195 0.000 1.150 409 G CA 0.703 45.873 45.100 0.117 0.000 0.776 409 G HN 0.304 nan 8.290 nan 0.000 0.542 410 L N 0.713 122.077 121.223 0.236 0.000 2.046 410 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 410 L C 2.764 179.887 176.870 0.422 0.000 1.077 410 L CA 1.168 56.230 54.840 0.369 0.000 0.747 410 L CB -0.285 41.889 42.059 0.192 0.000 0.896 410 L HN 0.434 nan 8.230 nan 0.000 0.432 411 I N -3.948 116.795 120.570 0.288 0.000 3.427 411 I HA -0.005 4.164 4.170 -0.002 0.000 0.288 411 I C 2.140 178.437 176.117 0.300 0.000 1.249 411 I CA 0.803 62.294 61.300 0.318 0.000 1.421 411 I CB -0.161 38.001 38.000 0.270 0.000 1.086 411 I HN 0.145 nan 8.210 nan 0.000 0.448 412 S N 1.779 117.606 115.700 0.211 0.000 2.631 412 S HA 0.177 4.646 4.470 -0.002 0.000 0.217 412 S C 0.719 175.384 174.600 0.107 0.000 0.958 412 S CA -0.703 57.592 58.200 0.159 0.000 0.920 412 S CB -0.396 62.867 63.200 0.105 0.000 0.776 412 S HN 0.737 nan 8.310 nan 0.000 0.517 413 R N -0.765 119.754 120.500 0.032 0.000 2.771 413 R HA 0.744 5.083 4.340 -0.002 0.000 0.274 413 R C -0.004 176.024 176.300 -0.454 0.000 0.987 413 R CA -0.739 55.246 56.100 -0.193 0.000 0.908 413 R CB 0.668 30.709 30.300 -0.432 0.000 1.213 413 R HN 0.038 nan 8.270 nan 0.000 0.468 414 G N 1.122 109.561 108.800 -0.602 0.000 2.432 414 G HA2 0.351 4.310 3.960 -0.002 0.000 0.257 414 G HA3 0.351 4.310 3.960 -0.002 0.000 0.257 414 G C -1.362 173.059 174.900 -0.798 0.000 1.238 414 G CA -0.715 43.675 45.100 -1.182 0.000 0.838 414 G HN 0.504 nan 8.290 nan 0.000 0.547 415 W N 0.323 121.405 121.300 -0.364 0.000 2.520 415 W HA 0.366 5.025 4.660 -0.002 0.000 0.323 415 W C -0.045 176.415 176.519 -0.099 0.000 1.062 415 W CA -0.621 56.630 57.345 -0.158 0.000 1.215 415 W CB 1.476 30.873 29.460 -0.104 0.000 1.340 415 W HN 0.504 nan 8.180 nan 0.000 0.516 416 D N 2.218 122.711 120.400 0.154 0.000 2.425 416 D HA 0.028 4.667 4.640 -0.002 0.000 0.247 416 D C 0.873 177.236 176.300 0.106 0.000 1.147 416 D CA 0.306 54.364 54.000 0.098 0.000 0.879 416 D CB 1.129 41.970 40.800 0.068 0.000 1.179 416 D HN 0.423 nan 8.370 nan 0.000 0.456 417 L N 3.360 124.633 121.223 0.082 0.000 2.291 417 L HA 0.130 4.469 4.340 -0.002 0.000 0.214 417 L C 1.969 178.851 176.870 0.020 0.000 1.120 417 L CA 0.425 55.295 54.840 0.050 0.000 0.799 417 L CB -1.244 40.858 42.059 0.072 0.000 0.925 417 L HN 0.757 nan 8.230 nan 0.000 0.446 418 G N 0.804 109.623 108.800 0.032 0.000 2.614 418 G HA2 -0.546 3.413 3.960 -0.002 0.000 0.303 418 G HA3 -0.546 3.413 3.960 -0.002 0.000 0.303 418 G C 0.870 175.779 174.900 0.014 0.000 1.270 418 G CA 0.889 46.003 45.100 0.022 0.000 0.988 418 G HN 0.358 nan 8.290 nan 0.000 0.551 419 N N -0.558 118.147 118.700 0.009 0.000 2.443 419 N HA 0.130 4.868 4.740 -0.002 0.000 0.184 419 N C 2.526 178.036 175.510 0.000 0.000 1.037 419 N CA 3.455 56.509 53.050 0.006 0.000 0.896 419 N CB -0.350 nan 38.487 nan 0.000 0.959 419 N HN 1.965 nan 8.380 nan 0.000 0.442 420 V N -4.190 115.718 119.914 -0.011 0.000 3.596 420 V HA 0.644 4.762 4.120 -0.002 0.000 0.289 420 V C 2.179 178.272 176.094 -0.001 0.000 1.336 420 V CA 0.500 62.787 62.300 -0.021 0.000 1.137 420 V CB -0.758 31.023 31.823 -0.069 0.000 0.966 420 V HN 0.536 nan 8.190 nan 0.000 0.428 421 A N 2.313 125.143 122.820 0.017 0.000 1.892 421 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 421 A C 2.593 180.205 177.584 0.047 0.000 1.188 421 A CA 2.746 54.806 52.037 0.038 0.000 0.631 421 A CB -1.048 17.976 19.000 0.040 0.000 0.822 421 A HN 1.023 nan 8.150 nan 0.000 0.447 422 S N -0.872 114.851 115.700 0.039 0.000 2.383 422 S HA -0.180 4.289 4.470 -0.002 0.000 0.227 422 S C 2.081 176.716 174.600 0.059 0.000 1.026 422 S CA 1.644 59.870 58.200 0.043 0.000 0.981 422 S CB -0.541 62.678 63.200 0.032 0.000 0.818 422 S HN 0.553 nan 8.310 nan 0.000 0.472 423 M N 0.307 119.945 119.600 0.063 0.000 2.099 423 M HA -0.007 4.472 4.480 -0.002 0.000 0.262 423 M C 1.595 177.991 176.300 0.160 0.000 1.067 423 M CA 1.430 56.795 55.300 0.108 0.000 1.124 423 M CB -0.245 32.416 32.600 0.102 0.000 1.353 423 M HN 0.321 nan 8.290 nan 0.000 0.410 424 L N 0.388 121.684 121.223 0.121 0.000 2.141 424 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 424 L C 2.334 179.296 176.870 0.152 0.000 1.094 424 L CA 1.448 56.382 54.840 0.157 0.000 0.763 424 L CB -1.271 40.858 42.059 0.116 0.000 0.908 424 L HN 0.213 nan 8.230 nan 0.000 0.437 425 E N -1.066 119.201 120.200 0.112 0.000 2.516 425 E HA -0.030 4.319 4.350 -0.002 0.000 0.199 425 E C 0.995 177.641 176.600 0.077 0.000 1.069 425 E CA -0.169 56.285 56.400 0.090 0.000 0.876 425 E CB -0.451 29.291 29.700 0.070 0.000 0.843 425 E HN 0.415 nan 8.360 nan 0.000 0.530 426 R N -0.169 120.382 120.500 0.085 0.000 2.585 426 R HA 0.146 4.485 4.340 -0.002 0.000 0.275 426 R C 1.682 178.013 176.300 0.051 0.000 1.018 426 R CA 0.357 56.494 56.100 0.062 0.000 1.072 426 R CB 0.411 30.747 30.300 0.060 0.000 0.953 426 R HN 0.308 nan 8.270 nan 0.000 0.419 427 A N 3.265 126.106 122.820 0.034 0.000 1.940 427 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 427 A C 1.946 179.543 177.584 0.021 0.000 1.176 427 A CA 1.848 53.901 52.037 0.027 0.000 0.631 427 A CB -0.565 18.448 19.000 0.020 0.000 0.814 427 A HN 0.895 nan 8.150 nan 0.000 0.446 428 G N -1.767 107.040 108.800 0.012 0.000 2.776 428 G HA2 0.087 4.046 3.960 -0.002 0.000 0.209 428 G HA3 0.087 4.046 3.960 -0.002 0.000 0.209 428 G C 1.156 176.052 174.900 -0.007 0.000 1.145 428 G CA 1.215 46.313 45.100 -0.003 0.000 0.791 428 G HN 0.434 nan 8.290 nan 0.000 0.530 429 T N 0.197 114.767 114.554 0.026 0.000 2.985 429 T HA 0.075 4.424 4.350 -0.002 0.000 0.266 429 T C 2.334 177.067 174.700 0.056 0.000 1.076 429 T CA 1.291 63.428 62.100 0.062 0.000 1.135 429 T CB -0.204 68.750 68.868 0.144 0.000 0.890 429 T HN 0.516 nan 8.240 nan 0.000 0.480 430 D N 1.395 121.817 120.400 0.037 0.000 2.117 430 D HA 0.082 4.721 4.640 -0.002 0.000 0.197 430 D C 2.304 178.604 176.300 -0.001 0.000 0.987 430 D CA 1.369 55.382 54.000 0.021 0.000 0.829 430 D CB -0.707 40.101 40.800 0.013 0.000 0.961 430 D HN 0.506 nan 8.370 nan 0.000 0.460 431 A N -0.067 122.749 122.820 -0.006 0.000 2.067 431 A HA 0.442 4.761 4.320 -0.002 0.000 0.219 431 A C 2.504 180.072 177.584 -0.027 0.000 1.158 431 A CA 1.825 53.850 52.037 -0.020 0.000 0.661 431 A CB -0.256 18.733 19.000 -0.018 0.000 0.801 431 A HN 0.923 nan 8.150 nan 0.000 0.452 432 A N -0.765 122.045 122.820 -0.017 0.000 2.238 432 A HA 0.198 4.517 4.320 -0.002 0.000 0.208 432 A C 1.240 178.814 177.584 -0.018 0.000 1.177 432 A CA -0.083 51.944 52.037 -0.017 0.000 0.804 432 A CB -0.311 18.680 19.000 -0.014 0.000 0.823 432 A HN 0.454 nan 8.150 nan 0.000 0.482 433 R N 1.110 121.585 120.500 -0.042 0.000 2.389 433 R HA 0.302 4.641 4.340 -0.002 0.000 0.295 433 R C -2.791 173.366 176.300 -0.238 0.000 1.075 433 R CA -1.624 54.410 56.100 -0.110 0.000 1.005 433 R CB 0.423 30.671 30.300 -0.087 0.000 0.987 433 R HN 0.062 nan 8.270 nan 0.000 0.452 434 P HA 0.040 nan 4.420 nan 0.000 0.274 434 P C -0.634 176.279 177.300 -0.644 0.000 1.231 434 P CA -0.174 62.546 63.100 -0.634 0.000 0.790 434 P CB 0.738 31.736 31.700 -1.170 0.000 0.951 435 D N 0.552 120.714 120.400 -0.397 0.000 2.347 435 D HA -0.118 4.521 4.640 -0.002 0.000 0.215 435 D C 1.108 177.335 176.300 -0.121 0.000 0.976 435 D CA 0.527 54.410 54.000 -0.195 0.000 0.884 435 D CB -0.716 40.048 40.800 -0.059 0.000 0.915 435 D HN 0.553 nan 8.370 nan 0.000 0.526 436 W N 0.025 121.300 121.300 -0.042 0.000 3.003 436 W HA 0.290 4.949 4.660 -0.002 0.000 0.257 436 W C -0.122 176.380 176.519 -0.028 0.000 1.308 436 W CA -0.825 56.499 57.345 -0.035 0.000 1.529 436 W CB -0.584 28.846 29.460 -0.050 0.000 1.115 436 W HN -0.119 nan 8.180 nan 0.000 0.659 437 L N 3.482 124.440 121.223 -0.441 0.000 2.500 437 L HA 0.119 4.458 4.340 -0.002 0.000 0.272 437 L C 0.323 177.216 176.870 0.038 0.000 1.149 437 L CA 0.190 54.853 54.840 -0.295 0.000 0.897 437 L CB 0.189 41.880 42.059 -0.614 0.000 1.178 437 L HN -0.116 nan 8.230 nan 0.000 0.473 438 E N 6.142 126.507 120.200 0.274 0.000 2.392 438 E HA 0.123 4.471 4.350 -0.002 0.000 0.259 438 E C -1.616 175.047 176.600 0.105 0.000 1.108 438 E CA -0.851 55.667 56.400 0.197 0.000 0.916 438 E CB 0.570 30.398 29.700 0.213 0.000 0.989 438 E HN 0.485 nan 8.360 nan 0.000 0.432 439 P HA -0.147 nan 4.420 nan 0.000 0.221 439 P C 0.821 178.040 177.300 -0.136 0.000 1.150 439 P CA 0.866 63.933 63.100 -0.056 0.000 0.800 439 P CB 0.162 31.823 31.700 -0.065 0.000 0.787 440 E N -0.616 119.420 120.200 -0.273 0.000 2.233 440 E HA -0.174 4.175 4.350 -0.002 0.000 0.199 440 E C -0.263 176.002 176.600 -0.558 0.000 1.004 440 E CA 0.709 56.796 56.400 -0.522 0.000 0.819 440 E CB -0.270 28.969 29.700 -0.768 0.000 0.738 440 E HN 0.156 nan 8.360 nan 0.000 0.478 441 F N -0.492 119.436 119.950 -0.036 0.000 2.425 441 F HA 0.550 5.077 4.527 -0.002 0.000 0.331 441 F C 1.170 176.910 175.800 -0.100 0.000 1.085 441 F CA 0.389 58.388 58.000 -0.001 0.000 1.028 441 F CB 1.896 40.941 39.000 0.075 0.000 1.177 441 F HN 0.147 nan 8.300 nan 0.000 0.487 442 G N 1.753 110.489 108.800 -0.107 0.000 2.418 442 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.206 442 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.206 442 G C -1.033 173.625 174.900 -0.403 0.000 1.202 442 G CA -0.975 43.797 45.100 -0.547 0.000 1.061 442 G HN 0.620 nan 8.290 nan 0.000 0.563 443 I N 1.768 122.250 120.570 -0.146 0.000 2.379 443 I HA 0.379 4.547 4.170 -0.002 0.000 0.290 443 I C 0.847 177.018 176.117 0.090 0.000 1.063 443 I CA 0.089 61.421 61.300 0.053 0.000 1.351 443 I CB 0.788 38.857 38.000 0.115 0.000 1.410 443 I HN 0.281 nan 8.210 nan 0.000 0.505 444 R N 5.361 125.983 120.500 0.204 0.000 2.335 444 R HA 0.329 4.668 4.340 -0.002 0.000 0.302 444 R C 0.035 176.444 176.300 0.181 0.000 1.147 444 R CA -0.413 55.756 56.100 0.115 0.000 1.111 444 R CB 1.063 31.329 30.300 -0.057 0.000 1.122 444 R HN 0.772 nan 8.270 nan 0.000 0.557 445 E N 1.069 121.332 120.200 0.106 0.000 2.604 445 E HA -0.018 4.331 4.350 -0.002 0.000 0.267 445 E C 0.891 177.555 176.600 0.106 0.000 0.970 445 E CA 0.769 57.229 56.400 0.100 0.000 0.956 445 E CB 0.229 29.967 29.700 0.063 0.000 0.939 445 E HN 0.724 nan 8.360 nan 0.000 0.465 446 G N 1.515 110.371 108.800 0.093 0.000 3.814 446 G HA2 0.401 4.360 3.960 -0.002 0.000 0.293 446 G HA3 0.401 4.360 3.960 -0.002 0.000 0.293 446 G C 0.177 175.137 174.900 0.100 0.000 1.243 446 G CA -0.081 45.073 45.100 0.089 0.000 1.053 446 G HN 0.415 nan 8.290 nan 0.000 0.562 447 K N -0.498 119.979 120.400 0.128 0.000 2.350 447 K HA 0.503 4.822 4.320 -0.002 0.000 0.241 447 K C -1.727 174.920 176.600 0.079 0.000 0.994 447 K CA -0.993 55.326 56.287 0.052 0.000 0.839 447 K CB 2.316 34.755 32.500 -0.102 0.000 1.244 447 K HN 0.129 nan 8.250 nan 0.000 0.443 448 Y N 1.343 121.571 120.300 -0.120 0.000 2.331 448 Y HA 0.409 4.957 4.550 -0.002 0.000 0.338 448 Y C -1.352 174.450 175.900 -0.163 0.000 0.992 448 Y CA -0.673 57.427 58.100 0.001 0.000 1.121 448 Y CB 0.665 39.159 38.460 0.058 0.000 1.184 448 Y HN 0.382 nan 8.280 nan 0.000 0.469 449 F N 6.849 126.808 119.950 0.016 0.000 2.388 449 F HA 0.423 4.949 4.527 -0.002 0.000 0.358 449 F C -0.601 175.394 175.800 0.325 0.000 1.122 449 F CA -0.684 57.442 58.000 0.211 0.000 1.056 449 F CB 0.830 39.885 39.000 0.092 0.000 1.155 449 F HN 0.250 nan 8.300 nan 0.000 0.461 450 L N 2.700 124.263 121.223 0.565 0.000 2.418 450 L HA 0.442 4.781 4.340 -0.002 0.000 0.265 450 L C 0.745 177.824 176.870 0.348 0.000 1.143 450 L CA -0.605 54.503 54.840 0.447 0.000 0.809 450 L CB 0.981 43.215 42.059 0.292 0.000 1.124 450 L HN 0.645 nan 8.230 nan 0.000 0.456 451 T N -2.861 111.761 114.554 0.114 0.000 2.881 451 T HA 0.193 4.542 4.350 -0.002 0.000 0.278 451 T C 0.835 175.544 174.700 0.016 0.000 0.982 451 T CA -0.796 61.208 62.100 -0.160 0.000 0.989 451 T CB 1.249 70.022 68.868 -0.158 0.000 1.058 451 T HN 0.600 nan 8.240 nan 0.000 0.529 452 E N 0.041 120.235 120.200 -0.010 0.000 2.118 452 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 452 E C 2.291 178.903 176.600 0.019 0.000 0.992 452 E CA 1.264 57.679 56.400 0.026 0.000 0.804 452 E CB -0.050 29.658 29.700 0.014 0.000 0.741 452 E HN 0.645 nan 8.360 nan 0.000 0.458 453 Q N 0.426 120.240 119.800 0.023 0.000 2.061 453 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 453 Q C 2.233 178.260 176.000 0.044 0.000 0.984 453 Q CA 1.398 57.227 55.803 0.044 0.000 0.846 453 Q CB -0.106 28.690 28.738 0.097 0.000 0.902 453 Q HN 0.363 nan 8.270 nan 0.000 0.421 454 Q N -0.185 119.645 119.800 0.050 0.000 2.084 454 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 454 Q C 2.023 177.998 176.000 -0.042 0.000 0.978 454 Q CA 1.394 57.175 55.803 -0.036 0.000 0.844 454 Q CB -0.178 28.510 28.738 -0.084 0.000 0.898 454 Q HN 0.363 nan 8.270 nan 0.000 0.426 455 A N 0.545 123.363 122.820 -0.004 0.000 1.898 455 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 455 A C 2.032 179.603 177.584 -0.022 0.000 1.181 455 A CA 1.620 53.651 52.037 -0.009 0.000 0.620 455 A CB -0.506 18.520 19.000 0.043 0.000 0.819 455 A HN 0.261 nan 8.150 nan 0.000 0.442 456 Q N -0.031 119.763 119.800 -0.010 0.000 2.084 456 Q HA -0.051 4.288 4.340 -0.002 0.000 0.202 456 Q C 2.054 178.035 176.000 -0.031 0.000 0.978 456 Q CA 2.223 58.017 55.803 -0.016 0.000 0.844 456 Q CB -0.622 28.110 28.738 -0.011 0.000 0.898 456 Q HN 0.553 nan 8.270 nan 0.000 0.426 457 A N 0.037 122.836 122.820 -0.035 0.000 1.902 457 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 457 A C 2.126 179.665 177.584 -0.074 0.000 1.181 457 A CA 1.511 53.520 52.037 -0.048 0.000 0.623 457 A CB -0.753 18.220 19.000 -0.045 0.000 0.818 457 A HN 0.477 nan 8.150 nan 0.000 0.443 458 I N -0.289 120.224 120.570 -0.094 0.000 2.226 458 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 458 I C 2.171 178.228 176.117 -0.100 0.000 1.100 458 I CA 1.154 62.379 61.300 -0.124 0.000 1.374 458 I CB -0.326 37.577 38.000 -0.162 0.000 1.057 458 I HN 0.264 nan 8.210 nan 0.000 0.413 459 L N 0.091 121.270 121.223 -0.073 0.000 2.353 459 L HA -0.162 4.176 4.340 -0.002 0.000 0.220 459 L C 1.888 178.724 176.870 -0.058 0.000 1.133 459 L CA 1.169 55.975 54.840 -0.058 0.000 0.798 459 L CB -0.426 41.612 42.059 -0.035 0.000 0.922 459 L HN 0.287 nan 8.230 nan 0.000 0.445 460 E N -0.428 119.736 120.200 -0.060 0.000 2.474 460 E HA 0.137 4.486 4.350 -0.002 0.000 0.195 460 E C 0.395 176.950 176.600 -0.076 0.000 1.039 460 E CA -0.320 56.046 56.400 -0.056 0.000 0.881 460 E CB 0.420 30.095 29.700 -0.041 0.000 0.970 460 E HN 0.361 nan 8.360 nan 0.000 0.486 461 L N 2.511 123.676 121.223 -0.096 0.000 2.540 461 L HA 0.020 4.359 4.340 -0.002 0.000 0.276 461 L C 0.696 177.472 176.870 -0.157 0.000 1.212 461 L CA 0.392 55.155 54.840 -0.128 0.000 0.893 461 L CB 0.272 42.247 42.059 -0.140 0.000 1.138 461 L HN 0.024 nan 8.230 nan 0.000 0.491 462 R N 3.585 123.944 120.500 -0.235 0.000 2.582 462 R HA 0.149 4.488 4.340 -0.002 0.000 0.271 462 R C 1.138 177.234 176.300 -0.339 0.000 1.078 462 R CA -0.621 55.289 56.100 -0.316 0.000 1.127 462 R CB 0.801 30.800 30.300 -0.503 0.000 1.038 462 R HN 0.652 nan 8.270 nan 0.000 0.500 463 L N 1.590 122.678 121.223 -0.224 0.000 2.079 463 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 463 L C 2.219 179.020 176.870 -0.115 0.000 1.081 463 L CA 1.620 56.378 54.840 -0.138 0.000 0.752 463 L CB -0.744 41.276 42.059 -0.064 0.000 0.896 463 L HN 0.774 nan 8.230 nan 0.000 0.433 464 H N -1.062 117.995 119.070 -0.023 0.000 2.543 464 H HA -0.055 4.500 4.556 -0.002 0.000 0.286 464 H C 1.911 177.229 175.328 -0.017 0.000 1.037 464 H CA 0.504 56.542 56.048 -0.016 0.000 1.250 464 H CB -0.369 29.387 29.762 -0.010 0.000 1.373 464 H HN 0.097 nan 8.280 nan 0.000 0.580 465 R N 0.594 121.028 120.500 -0.109 0.000 2.276 465 R HA 0.107 4.446 4.340 -0.002 0.000 0.203 465 R C 1.552 177.840 176.300 -0.019 0.000 1.017 465 R CA 0.437 56.531 56.100 -0.011 0.000 1.010 465 R CB -0.136 30.095 30.300 -0.115 0.000 0.900 465 R HN 0.481 nan 8.270 nan 0.000 0.469 466 L N 0.833 122.031 121.223 -0.042 0.000 2.509 466 L HA 0.043 4.382 4.340 -0.002 0.000 0.222 466 L C 0.981 177.857 176.870 0.010 0.000 1.123 466 L CA 0.168 54.972 54.840 -0.061 0.000 0.856 466 L CB -0.704 41.306 42.059 -0.083 0.000 0.985 466 L HN 0.052 nan 8.230 nan 0.000 0.456 467 T N -2.128 112.455 114.554 0.048 0.000 2.855 467 T HA 0.098 4.447 4.350 -0.002 0.000 0.322 467 T C 1.546 176.297 174.700 0.085 0.000 1.088 467 T CA 0.007 62.143 62.100 0.060 0.000 1.104 467 T CB 1.427 70.333 68.868 0.063 0.000 0.996 467 T HN 0.232 nan 8.240 nan 0.000 0.549 468 G N 0.608 109.449 108.800 0.069 0.000 2.446 468 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.217 468 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.217 468 G C 1.304 176.236 174.900 0.053 0.000 1.168 468 G CA 0.877 46.018 45.100 0.068 0.000 0.771 468 G HN 0.699 nan 8.290 nan 0.000 0.551 469 L N 0.687 121.934 121.223 0.040 0.000 2.093 469 L HA 0.035 4.374 4.340 -0.002 0.000 0.208 469 L C 2.563 179.462 176.870 0.048 0.000 1.085 469 L CA 1.877 56.734 54.840 0.028 0.000 0.755 469 L CB -0.494 41.576 42.059 0.017 0.000 0.904 469 L HN 0.245 nan 8.230 nan 0.000 0.435 470 E N -1.265 118.981 120.200 0.075 0.000 2.152 470 E HA -0.262 4.087 4.350 -0.002 0.000 0.192 470 E C 2.011 178.685 176.600 0.123 0.000 0.983 470 E CA 1.318 57.774 56.400 0.094 0.000 0.818 470 E CB -0.412 29.363 29.700 0.124 0.000 0.758 470 E HN 0.757 nan 8.360 nan 0.000 0.467 471 H N 0.975 120.046 119.070 0.001 0.000 2.357 471 H HA -0.094 4.460 4.556 -0.002 0.000 0.301 471 H C 2.284 177.603 175.328 -0.015 0.000 1.082 471 H CA 1.458 57.495 56.048 -0.018 0.000 1.342 471 H CB 0.293 30.039 29.762 -0.026 0.000 1.389 471 H HN 0.146 nan 8.280 nan 0.000 0.511 472 E N 0.796 120.979 120.200 -0.028 0.000 2.110 472 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 472 E C 2.076 178.666 176.600 -0.017 0.000 0.988 472 E CA 1.199 57.541 56.400 -0.097 0.000 0.804 472 E CB 0.124 29.780 29.700 -0.073 0.000 0.745 472 E HN 0.439 nan 8.360 nan 0.000 0.458 473 K N 0.298 120.711 120.400 0.022 0.000 2.097 473 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 473 K C 2.158 178.787 176.600 0.048 0.000 1.049 473 K CA 1.559 57.865 56.287 0.033 0.000 0.933 473 K CB -0.149 32.374 32.500 0.038 0.000 0.717 473 K HN 0.230 nan 8.250 nan 0.000 0.442 474 I N 0.990 121.599 120.570 0.065 0.000 2.163 474 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 474 I C 2.141 178.306 176.117 0.081 0.000 1.085 474 I CA 1.382 62.723 61.300 0.069 0.000 1.347 474 I CB -0.287 37.755 38.000 0.070 0.000 1.044 474 I HN 0.142 nan 8.210 nan 0.000 0.408 475 L N -0.026 121.234 121.223 0.062 0.000 2.044 475 L HA -0.201 4.138 4.340 -0.002 0.000 0.205 475 L C 2.229 179.159 176.870 0.100 0.000 1.075 475 L CA 1.171 56.052 54.840 0.068 0.000 0.747 475 L CB -0.734 41.315 42.059 -0.016 0.000 0.903 475 L HN 0.222 nan 8.230 nan 0.000 0.435 476 D N 0.084 120.513 120.400 0.049 0.000 2.104 476 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 476 D C 2.134 178.464 176.300 0.051 0.000 0.994 476 D CA 1.164 55.187 54.000 0.039 0.000 0.830 476 D CB -0.082 40.728 40.800 0.017 0.000 0.959 476 D HN 0.298 nan 8.370 nan 0.000 0.452 477 E N -0.595 119.644 120.200 0.066 0.000 2.110 477 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 477 E C 2.041 178.693 176.600 0.088 0.000 0.988 477 E CA 0.513 56.951 56.400 0.065 0.000 0.804 477 E CB -0.118 29.622 29.700 0.066 0.000 0.745 477 E HN 0.397 nan 8.360 nan 0.000 0.458 478 Y N 1.756 122.056 120.300 0.002 0.000 2.200 478 Y HA -0.178 4.371 4.550 -0.002 0.000 0.290 478 Y C 2.047 177.950 175.900 0.005 0.000 1.137 478 Y CA 1.644 59.745 58.100 0.003 0.000 1.163 478 Y CB -0.005 38.452 38.460 -0.005 0.000 0.988 478 Y HN -0.156 nan 8.280 nan 0.000 0.518 479 K N 0.112 120.483 120.400 -0.049 0.000 2.026 479 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 479 K C 2.377 178.897 176.600 -0.133 0.000 1.048 479 K CA 1.268 57.473 56.287 -0.136 0.000 0.929 479 K CB -0.450 32.046 32.500 -0.007 0.000 0.713 479 K HN 0.420 nan 8.250 nan 0.000 0.439 480 A N 1.424 124.206 122.820 -0.064 0.000 1.902 480 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 480 A C 2.120 179.664 177.584 -0.067 0.000 1.181 480 A CA 1.272 53.280 52.037 -0.048 0.000 0.623 480 A CB -0.656 18.334 19.000 -0.016 0.000 0.818 480 A HN 0.173 nan 8.150 nan 0.000 0.443 481 L N -0.505 120.666 121.223 -0.086 0.000 2.042 481 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 481 L C 2.574 179.367 176.870 -0.127 0.000 1.076 481 L CA 1.216 56.004 54.840 -0.088 0.000 0.749 481 L CB -0.571 41.446 42.059 -0.071 0.000 0.893 481 L HN 0.412 nan 8.230 nan 0.000 0.432 482 L N -0.516 120.571 121.223 -0.227 0.000 2.042 482 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 482 L C 2.245 179.053 176.870 -0.103 0.000 1.076 482 L CA 1.271 55.991 54.840 -0.200 0.000 0.749 482 L CB -0.803 41.085 42.059 -0.285 0.000 0.893 482 L HN 0.345 nan 8.230 nan 0.000 0.432 483 D N -0.598 119.750 120.400 -0.087 0.000 2.117 483 D HA -0.173 4.466 4.640 -0.002 0.000 0.198 483 D C 2.129 178.412 176.300 -0.029 0.000 0.982 483 D CA 1.309 55.280 54.000 -0.048 0.000 0.828 483 D CB -0.214 40.561 40.800 -0.043 0.000 0.967 483 D HN 0.193 nan 8.370 nan 0.000 0.464 484 E N 0.501 120.682 120.200 -0.032 0.000 2.110 484 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 484 E C 2.275 178.872 176.600 -0.006 0.000 0.988 484 E CA 0.470 56.862 56.400 -0.013 0.000 0.804 484 E CB -0.556 29.137 29.700 -0.011 0.000 0.745 484 E HN 0.433 nan 8.360 nan 0.000 0.458 485 I N 0.163 120.721 120.570 -0.020 0.000 2.394 485 I HA -0.118 4.051 4.170 -0.002 0.000 0.251 485 I C 2.761 178.882 176.117 0.005 0.000 1.136 485 I CA 1.142 62.434 61.300 -0.014 0.000 1.425 485 I CB -0.379 37.602 38.000 -0.032 0.000 1.079 485 I HN 0.390 nan 8.210 nan 0.000 0.425 486 A N 0.229 123.057 122.820 0.013 0.000 1.929 486 A HA -0.136 4.182 4.320 -0.002 0.000 0.216 486 A C 2.263 179.909 177.584 0.104 0.000 1.176 486 A CA 1.448 53.518 52.037 0.055 0.000 0.628 486 A CB -0.482 18.552 19.000 0.057 0.000 0.816 486 A HN 0.305 nan 8.150 nan 0.000 0.444 487 E N -0.039 120.198 120.200 0.062 0.000 2.031 487 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 487 E C 2.091 178.740 176.600 0.083 0.000 0.994 487 E CA 1.178 57.617 56.400 0.065 0.000 0.800 487 E CB -0.767 28.945 29.700 0.020 0.000 0.752 487 E HN 0.683 nan 8.360 nan 0.000 0.447 488 L N -0.359 120.896 121.223 0.053 0.000 2.043 488 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 488 L C 2.808 179.707 176.870 0.049 0.000 1.075 488 L CA 1.727 56.596 54.840 0.048 0.000 0.752 488 L CB -0.531 41.548 42.059 0.034 0.000 0.891 488 L HN 0.294 nan 8.230 nan 0.000 0.432 489 M N -1.711 117.914 119.600 0.041 0.000 2.132 489 M HA -0.205 4.274 4.480 -0.002 0.000 0.263 489 M C 2.354 178.657 176.300 0.004 0.000 1.065 489 M CA 1.417 56.722 55.300 0.010 0.000 1.122 489 M CB -0.582 32.009 32.600 -0.015 0.000 1.365 489 M HN 0.273 nan 8.290 nan 0.000 0.411 490 H N 0.003 119.072 119.070 -0.001 0.000 2.422 490 H HA -0.068 4.487 4.556 -0.002 0.000 0.298 490 H C 1.960 177.290 175.328 0.003 0.000 1.098 490 H CA 1.515 57.564 56.048 0.000 0.000 1.315 490 H CB -0.031 29.730 29.762 -0.001 0.000 1.382 490 H HN 0.406 nan 8.280 nan 0.000 0.523 491 I N 0.549 121.191 120.570 0.120 0.000 2.761 491 I HA -0.118 4.051 4.170 -0.002 0.000 0.261 491 I C 1.135 177.278 176.117 0.044 0.000 1.198 491 I CA 0.224 61.569 61.300 0.073 0.000 1.482 491 I CB 0.182 38.218 38.000 0.060 0.000 1.100 491 I HN 0.014 nan 8.210 nan 0.000 0.445 492 L N 0.000 121.240 121.223 0.028 0.000 2.949 492 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 492 L CA 0.000 54.849 54.840 0.014 0.000 0.813 492 L CB 0.000 42.065 42.059 0.011 0.000 0.961 492 L HN 0.000 nan 8.230 nan 0.000 0.502