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 3ku8_1_B DATA FIRST_RESID 363 DATA SEQUENCE TRRTIFELRK ARDRAHILEA LAVALANIDP IIELIRHAPT PAEAKTALVA DATA SEQUENCE NPWQLGNVAA MLERAGDDAA RPEWLEPEFG VRDGLYYLTE QQAQAILDLR DATA SEQUENCE LQKLTGLEHE KLLDEYKELL DQIAELLRIL GSADR 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 363 T HA 0.000 nan 4.350 nan 0.000 0.228 363 T C 0.000 174.722 174.700 0.037 0.000 1.109 363 T CA 0.000 62.119 62.100 0.032 0.000 1.349 363 T CB 0.000 68.883 68.868 0.024 0.000 0.612 364 R N -1.181 119.346 120.500 0.046 0.000 1.373 364 R HA -0.288 4.052 4.340 0.000 0.000 0.053 364 R C 2.209 178.563 176.300 0.089 0.000 0.951 364 R CA 3.445 59.578 56.100 0.055 0.000 1.972 364 R CB -3.115 nan 30.300 nan 0.000 0.285 364 R HN 2.164 nan 8.270 nan 0.000 0.723 365 R N 0.019 120.564 120.500 0.075 0.000 2.120 365 R HA 0.008 4.348 4.340 0.000 0.000 0.234 365 R C 2.837 179.245 176.300 0.180 0.000 1.123 365 R CA 2.713 58.882 56.100 0.115 0.000 0.975 365 R CB -1.704 28.631 30.300 0.058 0.000 0.866 365 R HN 1.033 nan 8.270 nan 0.000 0.446 366 T N 0.791 115.412 114.554 0.111 0.000 2.821 366 T HA -0.050 4.300 4.350 0.000 0.000 0.267 366 T C 1.860 176.611 174.700 0.084 0.000 1.046 366 T CA 1.324 63.477 62.100 0.088 0.000 1.139 366 T CB -0.204 68.696 68.868 0.053 0.000 0.871 366 T HN 0.284 nan 8.240 nan 0.000 0.454 367 I N 1.061 121.687 120.570 0.094 0.000 2.202 367 I HA -0.031 4.139 4.170 0.000 0.000 0.242 367 I C 1.905 178.085 176.117 0.105 0.000 1.091 367 I CA 0.574 61.923 61.300 0.082 0.000 1.368 367 I CB -0.842 37.206 38.000 0.081 0.000 1.058 367 I HN 0.219 nan 8.210 nan 0.000 0.410 368 F N 1.647 121.611 119.950 0.024 0.000 2.115 368 F HA -0.280 4.247 4.527 0.000 0.000 0.300 368 F C 2.368 178.186 175.800 0.030 0.000 1.092 368 F CA 2.032 60.048 58.000 0.028 0.000 1.245 368 F CB -0.359 38.655 39.000 0.023 0.000 0.995 368 F HN 0.167 nan 8.300 nan 0.000 0.481 369 E N 0.002 120.153 120.200 -0.081 0.000 2.076 369 E HA -0.163 4.187 4.350 0.000 0.000 0.190 369 E C 2.091 178.601 176.600 -0.150 0.000 0.979 369 E CA 1.081 57.370 56.400 -0.184 0.000 0.807 369 E CB -0.358 29.352 29.700 0.017 0.000 0.761 369 E HN 0.444 nan 8.360 nan 0.000 0.454 370 L N 1.312 122.493 121.223 -0.071 0.000 2.083 370 L HA -0.164 4.176 4.340 0.000 0.000 0.209 370 L C 2.294 179.122 176.870 -0.071 0.000 1.083 370 L CA 1.683 56.491 54.840 -0.054 0.000 0.752 370 L CB -0.176 41.868 42.059 -0.025 0.000 0.899 370 L HN -0.076 nan 8.230 nan 0.000 0.433 371 R N -0.546 119.902 120.500 -0.086 0.000 2.073 371 R HA -0.182 4.158 4.340 0.000 0.000 0.234 371 R C 2.541 178.791 176.300 -0.084 0.000 1.134 371 R CA 1.955 58.018 56.100 -0.061 0.000 0.952 371 R CB -0.143 30.137 30.300 -0.033 0.000 0.850 371 R HN 0.475 nan 8.270 nan 0.000 0.433 372 K N -0.874 119.399 120.400 -0.211 0.000 2.228 372 K HA 0.154 4.474 4.320 0.000 0.000 0.202 372 K C 1.916 178.460 176.600 -0.094 0.000 1.051 372 K CA 0.986 57.158 56.287 -0.193 0.000 0.960 372 K CB -0.538 31.730 32.500 -0.388 0.000 0.743 372 K HN 0.357 nan 8.250 nan 0.000 0.458 373 A N 1.556 124.321 122.820 -0.091 0.000 1.898 373 A HA 0.013 4.333 4.320 0.000 0.000 0.216 373 A C 2.491 180.076 177.584 0.002 0.000 1.181 373 A CA 1.583 53.597 52.037 -0.037 0.000 0.620 373 A CB -0.523 18.452 19.000 -0.041 0.000 0.819 373 A HN 0.557 nan 8.150 nan 0.000 0.442 374 R N -0.507 119.988 120.500 -0.009 0.000 2.092 374 R HA -0.091 4.249 4.340 0.000 0.000 0.231 374 R C 1.586 177.924 176.300 0.064 0.000 1.119 374 R CA 1.314 57.418 56.100 0.007 0.000 0.970 374 R CB -0.299 29.966 30.300 -0.058 0.000 0.864 374 R HN 0.449 nan 8.270 nan 0.000 0.440 375 D N 0.134 120.584 120.400 0.083 0.000 2.097 375 D HA -0.167 4.473 4.640 0.000 0.000 0.195 375 D C 1.892 178.297 176.300 0.176 0.000 0.989 375 D CA 1.184 55.290 54.000 0.177 0.000 0.827 375 D CB -0.075 40.824 40.800 0.166 0.000 0.966 375 D HN 0.019 nan 8.370 nan 0.000 0.456 376 R N 0.846 121.409 120.500 0.105 0.000 2.075 376 R HA -0.005 4.335 4.340 0.000 0.000 0.232 376 R C 1.977 178.351 176.300 0.123 0.000 1.126 376 R CA 1.633 57.789 56.100 0.093 0.000 0.963 376 R CB -0.479 29.853 30.300 0.055 0.000 0.858 376 R HN 0.074 nan 8.270 nan 0.000 0.435 377 A N -0.518 122.391 122.820 0.148 0.000 1.933 377 A HA -0.198 4.123 4.320 0.000 0.000 0.218 377 A C 2.026 179.750 177.584 0.233 0.000 1.175 377 A CA 1.786 53.960 52.037 0.228 0.000 0.628 377 A CB -0.900 18.221 19.000 0.201 0.000 0.814 377 A HN 0.656 nan 8.150 nan 0.000 0.444 378 H N -0.040 119.094 119.070 0.108 0.000 2.387 378 H HA -0.085 4.471 4.556 0.000 0.000 0.299 378 H C 1.688 177.053 175.328 0.062 0.000 1.090 378 H CA 1.975 58.082 56.048 0.098 0.000 1.332 378 H CB -0.032 29.791 29.762 0.103 0.000 1.386 378 H HN 0.355 nan 8.280 nan 0.000 0.516 379 I N 0.112 120.697 120.570 0.026 0.000 2.233 379 I HA -0.195 3.975 4.170 0.000 0.000 0.243 379 I C 2.404 178.434 176.117 -0.144 0.000 1.093 379 I CA 0.859 62.111 61.300 -0.080 0.000 1.380 379 I CB -1.094 36.905 38.000 -0.001 0.000 1.067 379 I HN 0.334 nan 8.210 nan 0.000 0.413 380 L N 0.414 121.580 121.223 -0.095 0.000 2.131 380 L HA -0.208 4.132 4.340 0.000 0.000 0.210 380 L C 2.523 179.122 176.870 -0.452 0.000 1.092 380 L CA 1.248 55.983 54.840 -0.174 0.000 0.759 380 L CB -0.533 41.517 42.059 -0.014 0.000 0.903 380 L HN 0.325 nan 8.230 nan 0.000 0.435 381 E N 0.415 120.313 120.200 -0.504 0.000 2.072 381 E HA -0.226 4.124 4.350 0.000 0.000 0.191 381 E C 2.267 178.485 176.600 -0.637 0.000 0.985 381 E CA 1.125 57.072 56.400 -0.755 0.000 0.801 381 E CB 0.022 29.538 29.700 -0.307 0.000 0.750 381 E HN 0.454 nan 8.360 nan 0.000 0.452 382 A N 0.918 123.450 122.820 -0.480 0.000 1.902 382 A HA -0.155 4.165 4.320 0.000 0.000 0.217 382 A C 2.167 179.494 177.584 -0.429 0.000 1.181 382 A CA 1.153 52.913 52.037 -0.461 0.000 0.623 382 A CB -0.639 18.178 19.000 -0.305 0.000 0.818 382 A HN 0.300 nan 8.150 nan 0.000 0.443 383 L N -0.912 120.093 121.223 -0.364 0.000 2.093 383 L HA -0.165 4.175 4.340 0.000 0.000 0.208 383 L C 3.061 179.712 176.870 -0.365 0.000 1.085 383 L CA 0.932 55.577 54.840 -0.325 0.000 0.755 383 L CB -0.630 41.278 42.059 -0.252 0.000 0.904 383 L HN 0.441 nan 8.230 nan 0.000 0.435 384 A N -0.109 122.458 122.820 -0.423 0.000 1.902 384 A HA -0.132 4.188 4.320 0.000 0.000 0.217 384 A C 2.355 179.737 177.584 -0.337 0.000 1.181 384 A CA 1.665 53.476 52.037 -0.377 0.000 0.623 384 A CB -0.762 17.936 19.000 -0.502 0.000 0.818 384 A HN 0.174 nan 8.150 nan 0.000 0.443 385 V N -0.119 119.534 119.914 -0.435 0.000 2.343 385 V HA -0.237 3.883 4.120 0.000 0.000 0.247 385 V C 3.064 178.932 176.094 -0.376 0.000 1.051 385 V CA 1.889 63.953 62.300 -0.394 0.000 1.036 385 V CB -1.213 30.255 31.823 -0.591 0.000 0.654 385 V HN 0.615 nan 8.190 nan 0.000 0.451 386 A N -0.152 122.400 122.820 -0.447 0.000 1.908 386 A HA -0.178 4.142 4.320 0.000 0.000 0.218 386 A C 2.188 179.572 177.584 -0.334 0.000 1.181 386 A CA 1.883 53.646 52.037 -0.456 0.000 0.627 386 A CB -0.553 18.195 19.000 -0.421 0.000 0.818 386 A HN 0.525 nan 8.150 nan 0.000 0.445 387 L N -0.951 120.085 121.223 -0.311 0.000 2.141 387 L HA -0.124 4.216 4.340 0.000 0.000 0.209 387 L C 2.898 179.696 176.870 -0.120 0.000 1.094 387 L CA 0.861 55.528 54.840 -0.288 0.000 0.763 387 L CB -0.442 41.294 42.059 -0.539 0.000 0.908 387 L HN 0.411 nan 8.230 nan 0.000 0.437 388 A N -0.589 122.168 122.820 -0.105 0.000 2.168 388 A HA -0.075 4.245 4.320 0.000 0.000 0.215 388 A C 1.301 178.871 177.584 -0.023 0.000 1.152 388 A CA 1.061 53.082 52.037 -0.026 0.000 0.716 388 A CB -0.237 18.747 19.000 -0.027 0.000 0.794 388 A HN 0.456 nan 8.150 nan 0.000 0.465 389 N N -0.689 117.962 118.700 -0.083 0.000 2.497 389 N HA 0.136 4.876 4.740 0.000 0.000 0.284 389 N C 0.458 175.917 175.510 -0.085 0.000 1.459 389 N CA -0.148 52.876 53.050 -0.043 0.000 0.899 389 N CB 0.799 39.266 38.487 -0.033 0.000 1.316 389 N HN 0.324 nan 8.380 nan 0.000 0.500 390 I N 1.190 121.716 120.570 -0.075 0.000 2.315 390 I HA -0.172 3.998 4.170 0.000 0.000 0.248 390 I C 1.626 177.716 176.117 -0.046 0.000 1.117 390 I CA 1.596 62.841 61.300 -0.091 0.000 1.404 390 I CB 0.125 38.080 38.000 -0.074 0.000 1.071 390 I HN 0.068 nan 8.210 nan 0.000 0.419 391 D N 0.997 121.394 120.400 -0.005 0.000 2.078 391 D HA -0.123 4.517 4.640 0.000 0.000 0.193 391 D C -0.413 175.910 176.300 0.039 0.000 0.990 391 D CA 1.951 55.961 54.000 0.015 0.000 0.827 391 D CB -1.813 39.001 40.800 0.025 0.000 0.975 391 D HN 0.285 nan 8.370 nan 0.000 0.451 392 P HA -0.046 nan 4.420 nan 0.000 0.218 392 P C 1.833 179.241 177.300 0.178 0.000 1.149 392 P CA 0.588 63.787 63.100 0.165 0.000 0.817 392 P CB 0.050 31.933 31.700 0.304 0.000 0.785 393 I N -0.494 120.088 120.570 0.021 0.000 2.142 393 I HA -0.195 3.975 4.170 0.000 0.000 0.240 393 I C 2.271 178.369 176.117 -0.031 0.000 1.078 393 I CA 1.518 62.744 61.300 -0.124 0.000 1.343 393 I CB -1.116 36.683 38.000 -0.334 0.000 1.046 393 I HN -0.073 nan 8.210 nan 0.000 0.405 394 I N 0.536 121.090 120.570 -0.027 0.000 2.226 394 I HA -0.243 3.927 4.170 0.000 0.000 0.245 394 I C 2.589 178.725 176.117 0.032 0.000 1.100 394 I CA 1.318 62.614 61.300 -0.007 0.000 1.374 394 I CB -1.301 36.692 38.000 -0.011 0.000 1.057 394 I HN 0.305 nan 8.210 nan 0.000 0.413 395 E N 1.165 121.394 120.200 0.049 0.000 2.085 395 E HA -0.239 4.111 4.350 0.000 0.000 0.194 395 E C 2.355 179.017 176.600 0.103 0.000 0.994 395 E CA 1.135 57.573 56.400 0.063 0.000 0.801 395 E CB -0.357 29.372 29.700 0.048 0.000 0.743 395 E HN 0.490 nan 8.360 nan 0.000 0.453 396 L N 0.369 121.670 121.223 0.129 0.000 2.012 396 L HA -0.192 4.148 4.340 0.000 0.000 0.210 396 L C 2.503 179.462 176.870 0.148 0.000 1.073 396 L CA 1.326 56.269 54.840 0.172 0.000 0.748 396 L CB -0.220 41.978 42.059 0.233 0.000 0.891 396 L HN 0.114 nan 8.230 nan 0.000 0.431 397 I N -0.505 120.120 120.570 0.093 0.000 2.252 397 I HA -0.274 3.896 4.170 0.000 0.000 0.245 397 I C 2.698 178.848 176.117 0.055 0.000 1.102 397 I CA 1.215 62.548 61.300 0.056 0.000 1.385 397 I CB -0.301 37.709 38.000 0.017 0.000 1.064 397 I HN 0.243 nan 8.210 nan 0.000 0.414 398 R N -0.456 120.083 120.500 0.065 0.000 2.096 398 R HA -0.212 4.128 4.340 0.000 0.000 0.235 398 R C 2.321 178.675 176.300 0.090 0.000 1.127 398 R CA 1.437 57.574 56.100 0.062 0.000 0.968 398 R CB -0.576 29.761 30.300 0.061 0.000 0.861 398 R HN 0.396 nan 8.270 nan 0.000 0.440 399 H N 0.846 119.930 119.070 0.023 0.000 2.428 399 H HA 0.160 4.716 4.556 -0.000 0.000 0.296 399 H C 0.049 175.390 175.328 0.022 0.000 1.062 399 H CA 0.622 56.684 56.048 0.023 0.000 1.350 399 H CB -0.098 29.681 29.762 0.028 0.000 1.403 399 H HN 0.200 nan 8.280 nan 0.000 0.533 400 A N 0.996 123.802 122.820 -0.022 0.000 2.520 400 A HA 0.159 4.479 4.320 0.000 0.000 0.245 400 A C -1.367 176.160 177.584 -0.096 0.000 1.072 400 A CA -0.714 51.277 52.037 -0.076 0.000 0.761 400 A CB 0.176 19.180 19.000 0.007 0.000 1.004 400 A HN 0.411 nan 8.150 nan 0.000 0.499 401 P HA 0.040 nan 4.420 nan 0.000 0.231 401 P C 0.408 177.683 177.300 -0.042 0.000 1.168 401 P CA 1.525 64.577 63.100 -0.081 0.000 0.779 401 P CB 0.203 31.852 31.700 -0.084 0.000 0.844 402 T N -7.134 107.402 114.554 -0.030 0.000 2.864 402 T HA 0.412 4.762 4.350 0.000 0.000 0.299 402 T C -2.518 172.179 174.700 -0.006 0.000 1.166 402 T CA -2.178 59.913 62.100 -0.015 0.000 1.007 402 T CB 1.650 70.511 68.868 -0.011 0.000 1.219 402 T HN -0.385 nan 8.240 nan 0.000 0.506 403 P HA -0.014 nan 4.420 nan 0.000 0.216 403 P C 1.713 179.019 177.300 0.009 0.000 1.150 403 P CA 1.680 64.781 63.100 0.002 0.000 0.837 403 P CB -0.300 31.399 31.700 -0.002 0.000 0.786 404 A N 0.091 122.916 122.820 0.008 0.000 1.883 404 A HA -0.253 4.067 4.320 0.000 0.000 0.217 404 A C 2.151 179.749 177.584 0.024 0.000 1.186 404 A CA 1.789 53.835 52.037 0.016 0.000 0.624 404 A CB -1.227 17.780 19.000 0.012 0.000 0.822 404 A HN 0.201 nan 8.150 nan 0.000 0.444 405 E N -0.412 119.798 120.200 0.017 0.000 2.150 405 E HA -0.061 4.290 4.350 0.000 0.000 0.193 405 E C 2.296 178.920 176.600 0.040 0.000 0.985 405 E CA 0.754 57.167 56.400 0.023 0.000 0.814 405 E CB -0.262 29.439 29.700 0.002 0.000 0.752 405 E HN 0.631 nan 8.360 nan 0.000 0.466 406 A N 1.702 124.543 122.820 0.036 0.000 1.877 406 A HA -0.229 4.091 4.320 0.000 0.000 0.216 406 A C 1.976 179.602 177.584 0.070 0.000 1.186 406 A CA 1.469 53.538 52.037 0.054 0.000 0.620 406 A CB -0.266 18.754 19.000 0.034 0.000 0.822 406 A HN 0.032 nan 8.150 nan 0.000 0.443 407 K N -0.977 119.455 120.400 0.054 0.000 2.057 407 K HA -0.102 4.218 4.320 0.000 0.000 0.207 407 K C 2.157 178.813 176.600 0.092 0.000 1.049 407 K CA 1.778 58.103 56.287 0.064 0.000 0.931 407 K CB -0.392 32.134 32.500 0.045 0.000 0.714 407 K HN 0.487 nan 8.250 nan 0.000 0.440 408 T N 0.889 115.492 114.554 0.081 0.000 2.684 408 T HA -0.188 4.162 4.350 0.000 0.000 0.267 408 T C 1.921 176.687 174.700 0.109 0.000 1.036 408 T CA 1.548 63.702 62.100 0.090 0.000 1.148 408 T CB -0.247 68.661 68.868 0.068 0.000 0.863 408 T HN 0.343 nan 8.240 nan 0.000 0.436 409 A N 0.833 123.720 122.820 0.112 0.000 1.929 409 A HA 0.113 4.433 4.320 0.000 0.000 0.216 409 A C 2.300 180.002 177.584 0.197 0.000 1.176 409 A CA 0.925 53.040 52.037 0.129 0.000 0.628 409 A CB -0.734 18.346 19.000 0.134 0.000 0.816 409 A HN 0.462 nan 8.150 nan 0.000 0.444 410 L N -0.544 120.821 121.223 0.238 0.000 2.046 410 L HA -0.163 4.178 4.340 0.000 0.000 0.208 410 L C 2.409 179.515 176.870 0.394 0.000 1.077 410 L CA 1.101 56.164 54.840 0.372 0.000 0.747 410 L CB -0.388 41.796 42.059 0.209 0.000 0.896 410 L HN 0.251 nan 8.230 nan 0.000 0.432 411 V N -0.472 119.597 119.914 0.260 0.000 2.719 411 V HA -0.121 3.999 4.120 0.000 0.000 0.252 411 V C 2.566 178.788 176.094 0.215 0.000 1.065 411 V CA 1.350 63.812 62.300 0.270 0.000 1.086 411 V CB -0.453 31.518 31.823 0.246 0.000 0.700 411 V HN 0.436 nan 8.190 nan 0.000 0.467 412 A N 1.266 124.171 122.820 0.143 0.000 2.015 412 A HA -0.083 4.237 4.320 0.000 0.000 0.219 412 A C 1.023 178.603 177.584 -0.006 0.000 1.163 412 A CA 1.348 53.432 52.037 0.078 0.000 0.646 412 A CB -0.608 18.425 19.000 0.056 0.000 0.806 412 A HN 0.826 nan 8.150 nan 0.000 0.448 413 N N -1.030 117.601 118.700 -0.116 0.000 2.269 413 N HA 0.570 5.310 4.740 0.000 0.000 0.304 413 N C -3.439 171.694 175.510 -0.627 0.000 1.072 413 N CA -1.955 50.886 53.050 -0.349 0.000 0.802 413 N CB 1.893 40.101 38.487 -0.465 0.000 1.348 413 N HN -0.181 nan 8.380 nan 0.000 0.484 414 P HA 0.116 nan 4.420 nan 0.000 0.271 414 P C -1.223 175.659 177.300 -0.697 0.000 1.218 414 P CA 0.003 62.610 63.100 -0.822 0.000 0.780 414 P CB 0.316 31.550 31.700 -0.777 0.000 0.901 415 W N 0.994 122.200 121.300 -0.156 0.000 2.573 415 W HA 0.393 5.053 4.660 -0.000 0.000 0.326 415 W C 0.320 176.829 176.519 -0.017 0.000 1.049 415 W CA -0.552 56.760 57.345 -0.054 0.000 1.220 415 W CB 1.054 30.501 29.460 -0.022 0.000 1.373 415 W HN 0.293 nan 8.180 nan 0.000 0.507 416 Q N 2.008 121.937 119.800 0.216 0.000 2.395 416 Q HA 0.060 4.400 4.340 0.000 0.000 0.271 416 Q C 1.010 177.102 176.000 0.153 0.000 1.026 416 Q CA 0.111 56.001 55.803 0.144 0.000 0.900 416 Q CB 0.876 29.678 28.738 0.107 0.000 1.266 416 Q HN 0.595 nan 8.270 nan 0.000 0.430 417 L N 1.441 122.737 121.223 0.123 0.000 2.270 417 L HA 0.037 4.377 4.340 0.000 0.000 0.210 417 L C 1.403 178.310 176.870 0.062 0.000 1.104 417 L CA 0.636 55.537 54.840 0.103 0.000 0.804 417 L CB -0.850 41.283 42.059 0.124 0.000 0.937 417 L HN 1.060 nan 8.230 nan 0.000 0.450 418 G N 2.080 110.918 108.800 0.064 0.000 2.634 418 G HA2 -0.466 3.494 3.960 0.000 0.000 0.309 418 G HA3 -0.466 3.494 3.960 0.000 0.000 0.309 418 G C 0.619 175.548 174.900 0.049 0.000 1.265 418 G CA 0.725 45.855 45.100 0.049 0.000 0.998 418 G HN 0.534 nan 8.290 nan 0.000 0.551 419 N N 0.875 119.602 118.700 0.044 0.000 2.550 419 N HA 0.053 4.793 4.740 0.000 0.000 0.186 419 N C 1.928 177.478 175.510 0.068 0.000 1.110 419 N CA 2.033 55.113 53.050 0.050 0.000 0.912 419 N CB -0.425 38.089 38.487 0.045 0.000 0.968 419 N HN 0.643 nan 8.380 nan 0.000 0.448 420 V N 0.394 120.348 119.914 0.066 0.000 2.594 420 V HA -0.116 4.004 4.120 0.000 0.000 0.253 420 V C 2.623 178.790 176.094 0.122 0.000 1.069 420 V CA 1.502 63.863 62.300 0.103 0.000 1.082 420 V CB -1.138 30.708 31.823 0.039 0.000 0.680 420 V HN 0.505 nan 8.190 nan 0.000 0.469 421 A N 0.341 123.218 122.820 0.096 0.000 1.902 421 A HA -0.098 4.222 4.320 0.000 0.000 0.217 421 A C 2.417 180.046 177.584 0.075 0.000 1.181 421 A CA 2.005 54.097 52.037 0.093 0.000 0.623 421 A CB -0.663 18.384 19.000 0.078 0.000 0.818 421 A HN 0.567 nan 8.150 nan 0.000 0.443 422 A N -0.651 122.207 122.820 0.063 0.000 1.968 422 A HA -0.004 4.316 4.320 0.000 0.000 0.217 422 A C 2.189 179.799 177.584 0.044 0.000 1.169 422 A CA 1.518 53.583 52.037 0.046 0.000 0.638 422 A CB -0.519 18.503 19.000 0.036 0.000 0.812 422 A HN 0.544 nan 8.150 nan 0.000 0.446 423 M N -0.597 119.044 119.600 0.067 0.000 2.175 423 M HA -0.030 4.450 4.480 0.000 0.000 0.264 423 M C 1.795 178.102 176.300 0.012 0.000 1.063 423 M CA 1.145 56.474 55.300 0.048 0.000 1.119 423 M CB -0.479 32.200 32.600 0.132 0.000 1.377 423 M HN 0.305 nan 8.290 nan 0.000 0.415 424 L N 0.118 121.380 121.223 0.065 0.000 2.362 424 L HA -0.153 4.187 4.340 0.000 0.000 0.219 424 L C 1.957 178.839 176.870 0.022 0.000 1.134 424 L CA 0.878 55.751 54.840 0.054 0.000 0.807 424 L CB -0.555 41.569 42.059 0.109 0.000 0.927 424 L HN 0.352 nan 8.230 nan 0.000 0.447 425 E N 0.041 120.252 120.200 0.018 0.000 2.409 425 E HA -0.167 4.183 4.350 0.000 0.000 0.198 425 E C 1.877 178.471 176.600 -0.010 0.000 1.024 425 E CA 0.350 56.755 56.400 0.008 0.000 0.861 425 E CB 0.012 29.719 29.700 0.012 0.000 0.788 425 E HN 0.458 nan 8.360 nan 0.000 0.521 426 R N 0.281 120.764 120.500 -0.028 0.000 2.328 426 R HA 0.063 4.403 4.340 0.000 0.000 0.207 426 R C 0.380 176.653 176.300 -0.045 0.000 1.056 426 R CA 0.438 56.511 56.100 -0.046 0.000 1.016 426 R CB 0.176 30.428 30.300 -0.081 0.000 0.872 426 R HN -0.010 nan 8.270 nan 0.000 0.471 427 A N -0.626 122.174 122.820 -0.033 0.000 2.602 427 A HA 0.622 4.942 4.320 0.000 0.000 0.290 427 A C -0.210 177.368 177.584 -0.011 0.000 1.114 427 A CA -0.490 51.531 52.037 -0.026 0.000 0.683 427 A CB 0.725 19.703 19.000 -0.036 0.000 1.281 427 A HN 0.158 nan 8.150 nan 0.000 0.416 428 G N -0.364 108.431 108.800 -0.009 0.000 2.732 428 G HA2 0.376 4.336 3.960 0.000 0.000 0.244 428 G HA3 0.376 4.336 3.960 0.000 0.000 0.244 428 G C -0.279 174.624 174.900 0.004 0.000 1.226 428 G CA -0.139 44.959 45.100 -0.003 0.000 0.860 428 G HN 0.664 nan 8.290 nan 0.000 0.583 429 D N 0.582 120.986 120.400 0.007 0.000 2.487 429 D HA 0.052 4.692 4.640 0.000 0.000 0.243 429 D C 0.317 176.623 176.300 0.009 0.000 1.154 429 D CA 0.635 54.642 54.000 0.013 0.000 0.876 429 D CB 0.472 41.278 40.800 0.010 0.000 1.161 429 D HN 0.369 nan 8.370 nan 0.000 0.478 430 D N 1.831 122.242 120.400 0.020 0.000 3.059 430 D HA -0.251 4.390 4.640 0.000 0.000 0.220 430 D C 1.211 177.509 176.300 -0.004 0.000 1.169 430 D CA 0.968 54.975 54.000 0.012 0.000 0.902 430 D CB -1.088 39.710 40.800 -0.004 0.000 1.116 430 D HN 0.548 nan 8.370 nan 0.000 0.417 431 A N 0.201 123.021 122.820 -0.001 0.000 1.978 431 A HA 0.082 4.402 4.320 0.000 0.000 0.220 431 A C 2.308 179.881 177.584 -0.018 0.000 1.170 431 A CA 2.287 54.315 52.037 -0.014 0.000 0.636 431 A CB -0.198 18.793 19.000 -0.014 0.000 0.810 431 A HN 0.481 nan 8.150 nan 0.000 0.448 432 A N -0.974 121.848 122.820 0.003 0.000 2.275 432 A HA 0.216 4.536 4.320 0.000 0.000 0.212 432 A C 1.284 178.864 177.584 -0.008 0.000 1.201 432 A CA 0.100 52.146 52.037 0.015 0.000 0.843 432 A CB -0.267 18.775 19.000 0.071 0.000 0.873 432 A HN 0.492 nan 8.150 nan 0.000 0.492 433 R N 1.294 121.770 120.500 -0.040 0.000 2.370 433 R HA 0.239 4.579 4.340 0.000 0.000 0.309 433 R C -2.773 173.367 176.300 -0.268 0.000 1.059 433 R CA -1.447 54.585 56.100 -0.113 0.000 0.981 433 R CB 0.172 30.421 30.300 -0.086 0.000 0.972 433 R HN 0.016 nan 8.270 nan 0.000 0.437 434 P HA -0.053 nan 4.420 nan 0.000 0.266 434 P C -0.013 176.842 177.300 -0.742 0.000 1.195 434 P CA 0.004 62.610 63.100 -0.824 0.000 0.768 434 P CB 0.706 31.335 31.700 -1.785 0.000 0.838 435 E N 2.525 122.421 120.200 -0.507 0.000 2.160 435 E HA -0.162 4.188 4.350 0.000 0.000 0.195 435 E C 1.620 178.099 176.600 -0.202 0.000 0.991 435 E CA 1.426 57.671 56.400 -0.258 0.000 0.810 435 E CB -0.302 29.343 29.700 -0.091 0.000 0.742 435 E HN 0.711 nan 8.360 nan 0.000 0.466 436 W N 0.325 121.602 121.300 -0.039 0.000 2.937 436 W HA 0.171 4.831 4.660 -0.000 0.000 0.245 436 W C 0.453 176.960 176.519 -0.020 0.000 1.306 436 W CA -0.665 56.662 57.345 -0.029 0.000 1.470 436 W CB -0.580 28.858 29.460 -0.037 0.000 1.132 436 W HN -0.086 nan 8.180 nan 0.000 0.675 437 L N 3.775 124.842 121.223 -0.260 0.000 2.433 437 L HA 0.140 4.480 4.340 0.000 0.000 0.275 437 L C 0.156 177.095 176.870 0.115 0.000 1.128 437 L CA -0.247 54.543 54.840 -0.085 0.000 0.875 437 L CB 0.234 42.038 42.059 -0.425 0.000 1.171 437 L HN -0.140 nan 8.230 nan 0.000 0.463 438 E N 7.145 127.527 120.200 0.302 0.000 2.437 438 E HA 0.027 4.377 4.350 0.000 0.000 0.263 438 E C -1.589 175.085 176.600 0.123 0.000 1.030 438 E CA -0.726 55.811 56.400 0.228 0.000 0.934 438 E CB -0.084 29.791 29.700 0.292 0.000 0.943 438 E HN 0.496 nan 8.360 nan 0.000 0.444 439 P HA -0.239 nan 4.420 nan 0.000 0.219 439 P C 0.609 177.803 177.300 -0.177 0.000 1.146 439 P CA 1.409 64.466 63.100 -0.072 0.000 0.808 439 P CB 0.139 31.792 31.700 -0.078 0.000 0.779 440 E N -1.120 118.901 120.200 -0.299 0.000 2.409 440 E HA -0.085 4.265 4.350 0.000 0.000 0.198 440 E C 0.059 176.279 176.600 -0.635 0.000 1.024 440 E CA 0.332 56.410 56.400 -0.536 0.000 0.861 440 E CB -0.516 28.793 29.700 -0.652 0.000 0.788 440 E HN 0.181 nan 8.360 nan 0.000 0.521 441 F N 0.534 120.445 119.950 -0.066 0.000 2.483 441 F HA 0.605 5.132 4.527 0.000 0.000 0.329 441 F C 1.235 176.982 175.800 -0.089 0.000 1.064 441 F CA 0.221 58.218 58.000 -0.006 0.000 0.986 441 F CB 1.750 40.800 39.000 0.083 0.000 1.218 441 F HN 0.134 nan 8.300 nan 0.000 0.484 442 G N -0.018 108.784 108.800 0.004 0.000 2.451 442 G HA2 -0.072 3.888 3.960 0.000 0.000 0.208 442 G HA3 -0.072 3.888 3.960 0.000 0.000 0.208 442 G C -1.626 173.044 174.900 -0.383 0.000 1.248 442 G CA -0.860 44.036 45.100 -0.339 0.000 0.989 442 G HN 0.615 nan 8.290 nan 0.000 0.559 443 V N 1.821 121.630 119.914 -0.175 0.000 2.427 443 V HA 0.568 4.688 4.120 0.000 0.000 0.268 443 V C 0.646 176.769 176.094 0.049 0.000 1.046 443 V CA 0.339 62.648 62.300 0.014 0.000 0.970 443 V CB 0.735 32.627 31.823 0.116 0.000 1.001 443 V HN 0.622 nan 8.190 nan 0.000 0.476 444 R N 3.515 124.096 120.500 0.136 0.000 2.468 444 R HA 0.377 4.717 4.340 0.000 0.000 0.302 444 R C -0.386 175.993 176.300 0.133 0.000 1.041 444 R CA -0.697 55.440 56.100 0.062 0.000 0.899 444 R CB 0.945 31.156 30.300 -0.148 0.000 1.167 444 R HN 0.822 nan 8.270 nan 0.000 0.483 445 D N 2.059 122.503 120.400 0.073 0.000 2.746 445 D HA -0.166 4.474 4.640 0.000 0.000 0.236 445 D C 0.863 177.218 176.300 0.093 0.000 1.129 445 D CA 1.689 55.731 54.000 0.070 0.000 0.691 445 D CB -0.592 40.245 40.800 0.063 0.000 1.077 445 D HN 1.049 nan 8.370 nan 0.000 0.432 446 G N -1.312 107.548 108.800 0.100 0.000 2.162 446 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 446 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 446 G C 0.232 175.207 174.900 0.125 0.000 0.976 446 G CA 0.501 45.662 45.100 0.102 0.000 0.655 446 G HN 0.556 nan 8.290 nan 0.000 0.533 447 L N -1.376 119.943 121.223 0.161 0.000 2.354 447 L HA 0.687 5.027 4.340 0.000 0.000 0.264 447 L C -0.430 176.555 176.870 0.190 0.000 1.008 447 L CA -1.532 53.389 54.840 0.136 0.000 0.819 447 L CB 1.955 44.033 42.059 0.032 0.000 1.339 447 L HN 0.073 nan 8.230 nan 0.000 0.420 448 Y N 0.982 121.303 120.300 0.035 0.000 2.328 448 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 448 Y C -1.135 174.781 175.900 0.026 0.000 1.008 448 Y CA -0.281 57.897 58.100 0.130 0.000 1.129 448 Y CB 0.924 39.474 38.460 0.149 0.000 1.185 448 Y HN 0.297 nan 8.280 nan 0.000 0.476 449 Y N 6.642 126.889 120.300 -0.088 0.000 2.478 449 Y HA 0.366 4.916 4.550 0.000 0.000 0.329 449 Y C -0.469 175.590 175.900 0.265 0.000 0.967 449 Y CA -0.741 57.435 58.100 0.128 0.000 1.255 449 Y CB 0.642 39.121 38.460 0.032 0.000 1.103 449 Y HN 0.392 nan 8.280 nan 0.000 0.497 450 L N 3.354 124.888 121.223 0.518 0.000 2.417 450 L HA 0.281 4.621 4.340 0.000 0.000 0.268 450 L C 0.936 177.997 176.870 0.318 0.000 1.158 450 L CA -0.461 54.638 54.840 0.432 0.000 0.819 450 L CB 0.756 43.014 42.059 0.332 0.000 1.112 450 L HN 0.615 nan 8.230 nan 0.000 0.458 451 T N -2.109 112.463 114.554 0.030 0.000 2.816 451 T HA 0.142 4.492 4.350 0.000 0.000 0.282 451 T C 0.873 175.543 174.700 -0.051 0.000 0.993 451 T CA -0.671 61.254 62.100 -0.291 0.000 0.994 451 T CB 1.053 69.695 68.868 -0.377 0.000 1.025 451 T HN 0.646 nan 8.240 nan 0.000 0.529 452 E N 0.283 120.449 120.200 -0.056 0.000 2.110 452 E HA -0.188 4.162 4.350 0.000 0.000 0.193 452 E C 2.275 178.871 176.600 -0.007 0.000 0.988 452 E CA 1.188 57.593 56.400 0.008 0.000 0.804 452 E CB -0.086 29.624 29.700 0.017 0.000 0.745 452 E HN 0.615 nan 8.360 nan 0.000 0.458 453 Q N 0.621 120.407 119.800 -0.023 0.000 2.084 453 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 453 Q C 1.967 177.960 176.000 -0.012 0.000 0.978 453 Q CA 1.262 57.060 55.803 -0.009 0.000 0.844 453 Q CB -0.090 28.654 28.738 0.010 0.000 0.898 453 Q HN 0.290 nan 8.270 nan 0.000 0.426 454 Q N -0.472 119.315 119.800 -0.021 0.000 2.084 454 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 454 Q C 2.057 178.020 176.000 -0.060 0.000 0.978 454 Q CA 1.239 57.000 55.803 -0.070 0.000 0.844 454 Q CB -0.224 28.459 28.738 -0.091 0.000 0.898 454 Q HN 0.444 nan 8.270 nan 0.000 0.426 455 A N 0.689 123.498 122.820 -0.018 0.000 1.933 455 A HA -0.269 4.051 4.320 0.000 0.000 0.218 455 A C 2.013 179.577 177.584 -0.033 0.000 1.175 455 A CA 1.682 53.709 52.037 -0.016 0.000 0.628 455 A CB -0.509 18.516 19.000 0.042 0.000 0.814 455 A HN 0.256 nan 8.150 nan 0.000 0.444 456 Q N -0.036 119.750 119.800 -0.023 0.000 2.124 456 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 456 Q C 1.994 177.968 176.000 -0.043 0.000 0.977 456 Q CA 2.035 57.822 55.803 -0.027 0.000 0.850 456 Q CB -0.623 28.104 28.738 -0.019 0.000 0.901 456 Q HN 0.570 nan 8.270 nan 0.000 0.429 457 A N -0.007 122.780 122.820 -0.055 0.000 1.933 457 A HA -0.127 4.194 4.320 0.000 0.000 0.218 457 A C 2.107 179.635 177.584 -0.094 0.000 1.175 457 A CA 1.390 53.385 52.037 -0.071 0.000 0.628 457 A CB -0.665 18.286 19.000 -0.081 0.000 0.814 457 A HN 0.468 nan 8.150 nan 0.000 0.444 458 I N -0.306 120.196 120.570 -0.114 0.000 2.179 458 I HA -0.263 3.907 4.170 0.000 0.000 0.242 458 I C 2.281 178.336 176.117 -0.104 0.000 1.088 458 I CA 1.190 62.406 61.300 -0.140 0.000 1.357 458 I CB -0.347 37.544 38.000 -0.181 0.000 1.051 458 I HN 0.276 nan 8.210 nan 0.000 0.409 459 L N 0.269 121.447 121.223 -0.076 0.000 2.187 459 L HA -0.230 4.111 4.340 0.000 0.000 0.213 459 L C 1.585 178.426 176.870 -0.049 0.000 1.100 459 L CA 1.033 55.841 54.840 -0.053 0.000 0.765 459 L CB -0.598 41.441 42.059 -0.034 0.000 0.904 459 L HN 0.290 nan 8.230 nan 0.000 0.437 460 D N -0.197 120.172 120.400 -0.052 0.000 2.355 460 D HA 0.087 4.727 4.640 0.000 0.000 0.218 460 D C 0.861 177.130 176.300 -0.052 0.000 1.004 460 D CA 0.308 54.281 54.000 -0.045 0.000 0.880 460 D CB 0.123 40.898 40.800 -0.041 0.000 0.911 460 D HN 0.200 nan 8.370 nan 0.000 0.528 461 L N 1.641 122.823 121.223 -0.067 0.000 2.455 461 L HA 0.070 4.410 4.340 0.000 0.000 0.272 461 L C 0.973 177.808 176.870 -0.058 0.000 1.174 461 L CA 0.161 54.958 54.840 -0.073 0.000 0.869 461 L CB 0.612 42.611 42.059 -0.099 0.000 1.130 461 L HN -0.252 nan 8.230 nan 0.000 0.474 462 R N 3.567 124.038 120.500 -0.049 0.000 2.490 462 R HA 0.182 4.522 4.340 0.000 0.000 0.278 462 R C 1.097 177.373 176.300 -0.040 0.000 1.069 462 R CA -0.645 55.432 56.100 -0.038 0.000 1.080 462 R CB 0.905 31.188 30.300 -0.029 0.000 1.030 462 R HN 0.657 nan 8.270 nan 0.000 0.491 463 L N 1.528 122.731 121.223 -0.033 0.000 2.127 463 L HA -0.268 4.072 4.340 0.000 0.000 0.211 463 L C 2.539 179.394 176.870 -0.026 0.000 1.089 463 L CA 1.476 56.298 54.840 -0.030 0.000 0.757 463 L CB -0.379 41.667 42.059 -0.022 0.000 0.899 463 L HN 0.720 nan 8.230 nan 0.000 0.434 464 Q N 0.240 120.027 119.800 -0.022 0.000 2.291 464 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 464 Q C 1.843 177.834 176.000 -0.016 0.000 0.976 464 Q CA 0.957 56.751 55.803 -0.015 0.000 0.875 464 Q CB 0.239 28.970 28.738 -0.012 0.000 0.927 464 Q HN 0.328 nan 8.270 nan 0.000 0.450 465 K N 0.200 120.582 120.400 -0.030 0.000 2.442 465 K HA -0.066 4.254 4.320 0.000 0.000 0.198 465 K C 1.619 178.193 176.600 -0.043 0.000 1.042 465 K CA 0.575 56.838 56.287 -0.040 0.000 0.958 465 K CB 0.104 32.565 32.500 -0.066 0.000 0.766 465 K HN 0.374 nan 8.250 nan 0.000 0.474 466 L N 1.351 122.554 121.223 -0.034 0.000 2.492 466 L HA -0.014 4.326 4.340 0.000 0.000 0.223 466 L C 1.134 178.031 176.870 0.045 0.000 1.132 466 L CA 0.104 54.935 54.840 -0.015 0.000 0.850 466 L CB -0.754 41.290 42.059 -0.024 0.000 0.966 466 L HN 0.116 nan 8.230 nan 0.000 0.454 467 T N -2.648 111.926 114.554 0.033 0.000 2.856 467 T HA 0.156 4.506 4.350 0.000 0.000 0.306 467 T C 1.527 176.265 174.700 0.063 0.000 1.062 467 T CA -0.037 62.084 62.100 0.036 0.000 1.083 467 T CB 1.583 70.462 68.868 0.018 0.000 0.984 467 T HN 0.209 nan 8.240 nan 0.000 0.542 468 G N 0.456 109.277 108.800 0.036 0.000 2.446 468 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 468 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 468 G C 1.310 176.223 174.900 0.023 0.000 1.168 468 G CA 0.908 46.015 45.100 0.013 0.000 0.771 468 G HN 0.708 nan 8.290 nan 0.000 0.551 469 L N 0.322 121.557 121.223 0.020 0.000 2.141 469 L HA 0.070 4.410 4.340 0.000 0.000 0.209 469 L C 2.563 179.456 176.870 0.039 0.000 1.094 469 L CA 1.679 56.531 54.840 0.020 0.000 0.763 469 L CB -0.255 41.811 42.059 0.011 0.000 0.908 469 L HN 0.110 nan 8.230 nan 0.000 0.437 470 E N -0.969 119.259 120.200 0.046 0.000 2.072 470 E HA -0.265 4.085 4.350 0.000 0.000 0.191 470 E C 2.057 178.703 176.600 0.077 0.000 0.985 470 E CA 1.513 57.939 56.400 0.043 0.000 0.801 470 E CB -0.456 29.257 29.700 0.021 0.000 0.750 470 E HN 0.741 nan 8.360 nan 0.000 0.452 471 H N 0.821 119.877 119.070 -0.024 0.000 2.290 471 H HA -0.111 4.444 4.556 -0.000 0.000 0.298 471 H C 1.908 177.225 175.328 -0.018 0.000 1.087 471 H CA 1.469 57.500 56.048 -0.029 0.000 1.291 471 H CB 0.453 30.197 29.762 -0.030 0.000 1.369 471 H HN -0.030 nan 8.280 nan 0.000 0.492 472 E N 0.808 121.099 120.200 0.152 0.000 2.118 472 E HA -0.152 4.198 4.350 0.000 0.000 0.195 472 E C 2.171 178.814 176.600 0.071 0.000 0.992 472 E CA 0.992 57.433 56.400 0.067 0.000 0.804 472 E CB -0.108 29.594 29.700 0.003 0.000 0.741 472 E HN 0.537 nan 8.360 nan 0.000 0.458 473 K N 0.413 120.849 120.400 0.060 0.000 2.097 473 K HA -0.061 4.259 4.320 0.000 0.000 0.205 473 K C 2.310 178.939 176.600 0.049 0.000 1.050 473 K CA 0.535 56.848 56.287 0.043 0.000 0.938 473 K CB -0.148 32.369 32.500 0.029 0.000 0.718 473 K HN 0.047 nan 8.250 nan 0.000 0.442 474 L N 1.118 122.372 121.223 0.051 0.000 2.027 474 L HA -0.168 4.172 4.340 0.000 0.000 0.206 474 L C 2.006 178.924 176.870 0.080 0.000 1.074 474 L CA 1.194 56.055 54.840 0.035 0.000 0.745 474 L CB -0.105 41.942 42.059 -0.019 0.000 0.898 474 L HN 0.163 nan 8.230 nan 0.000 0.433 475 L N -0.548 120.743 121.223 0.112 0.000 2.046 475 L HA -0.241 4.099 4.340 0.000 0.000 0.208 475 L C 2.223 179.178 176.870 0.141 0.000 1.077 475 L CA 1.248 56.183 54.840 0.160 0.000 0.747 475 L CB -0.903 41.251 42.059 0.159 0.000 0.896 475 L HN 0.327 nan 8.230 nan 0.000 0.432 476 D N -0.156 120.296 120.400 0.087 0.000 2.144 476 D HA -0.220 4.420 4.640 0.000 0.000 0.199 476 D C 2.060 178.391 176.300 0.051 0.000 0.984 476 D CA 1.159 55.191 54.000 0.053 0.000 0.834 476 D CB 0.001 40.822 40.800 0.035 0.000 0.955 476 D HN 0.386 nan 8.370 nan 0.000 0.465 477 E N -0.777 119.465 120.200 0.069 0.000 2.107 477 E HA -0.190 4.160 4.350 0.000 0.000 0.191 477 E C 2.008 178.665 176.600 0.094 0.000 0.982 477 E CA 0.372 56.810 56.400 0.064 0.000 0.809 477 E CB -0.070 29.665 29.700 0.059 0.000 0.756 477 E HN 0.257 nan 8.360 nan 0.000 0.459 478 Y N 1.760 122.057 120.300 -0.004 0.000 2.181 478 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 478 Y C 1.904 177.804 175.900 0.000 0.000 1.146 478 Y CA 1.822 59.919 58.100 -0.005 0.000 1.164 478 Y CB -0.102 38.349 38.460 -0.015 0.000 0.982 478 Y HN -0.110 nan 8.280 nan 0.000 0.515 479 K N -0.135 120.192 120.400 -0.122 0.000 2.057 479 K HA -0.210 4.110 4.320 0.000 0.000 0.207 479 K C 2.437 178.953 176.600 -0.140 0.000 1.049 479 K CA 1.860 58.035 56.287 -0.186 0.000 0.931 479 K CB -0.327 32.138 32.500 -0.059 0.000 0.714 479 K HN 0.513 nan 8.250 nan 0.000 0.440 480 E N 1.523 121.682 120.200 -0.068 0.000 2.058 480 E HA -0.169 4.181 4.350 0.000 0.000 0.194 480 E C 1.926 178.490 176.600 -0.060 0.000 0.997 480 E CA 1.470 57.842 56.400 -0.047 0.000 0.801 480 E CB -0.981 28.710 29.700 -0.015 0.000 0.746 480 E HN 0.263 nan 8.360 nan 0.000 0.450 481 L N -0.199 120.987 121.223 -0.061 0.000 2.042 481 L HA -0.147 4.193 4.340 0.000 0.000 0.210 481 L C 2.980 179.792 176.870 -0.097 0.000 1.076 481 L CA 1.318 56.125 54.840 -0.054 0.000 0.749 481 L CB -0.435 41.620 42.059 -0.007 0.000 0.893 481 L HN 0.314 nan 8.230 nan 0.000 0.432 482 L N -0.491 120.616 121.223 -0.193 0.000 2.043 482 L HA -0.278 4.062 4.340 0.000 0.000 0.212 482 L C 2.265 179.067 176.870 -0.114 0.000 1.075 482 L CA 1.295 56.017 54.840 -0.197 0.000 0.752 482 L CB -0.749 41.115 42.059 -0.325 0.000 0.891 482 L HN 0.328 nan 8.230 nan 0.000 0.432 483 D N -0.330 120.010 120.400 -0.099 0.000 2.117 483 D HA -0.185 4.455 4.640 0.000 0.000 0.197 483 D C 2.346 178.619 176.300 -0.044 0.000 0.987 483 D CA 1.139 55.102 54.000 -0.062 0.000 0.829 483 D CB -0.136 40.633 40.800 -0.051 0.000 0.961 483 D HN 0.400 nan 8.370 nan 0.000 0.460 484 Q N -0.015 119.760 119.800 -0.042 0.000 2.046 484 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 484 Q C 2.480 178.464 176.000 -0.027 0.000 0.975 484 Q CA 0.711 56.498 55.803 -0.028 0.000 0.836 484 Q CB -0.008 28.716 28.738 -0.023 0.000 0.896 484 Q HN 0.317 nan 8.270 nan 0.000 0.428 485 I N 0.948 121.496 120.570 -0.036 0.000 2.091 485 I HA -0.347 3.823 4.170 0.000 0.000 0.239 485 I C 2.478 178.578 176.117 -0.029 0.000 1.061 485 I CA 1.228 62.508 61.300 -0.033 0.000 1.317 485 I CB -0.524 37.454 38.000 -0.037 0.000 1.031 485 I HN 0.202 nan 8.210 nan 0.000 0.401 486 A N -0.245 122.555 122.820 -0.034 0.000 1.948 486 A HA -0.266 4.054 4.320 0.000 0.000 0.220 486 A C 2.341 179.913 177.584 -0.019 0.000 1.177 486 A CA 1.891 53.911 52.037 -0.027 0.000 0.636 486 A CB -0.550 18.431 19.000 -0.031 0.000 0.815 486 A HN 0.460 nan 8.150 nan 0.000 0.449 487 E N -0.222 119.966 120.200 -0.019 0.000 2.076 487 E HA -0.069 4.281 4.350 0.000 0.000 0.190 487 E C 2.049 178.644 176.600 -0.007 0.000 0.979 487 E CA 0.768 57.161 56.400 -0.012 0.000 0.807 487 E CB -0.201 29.492 29.700 -0.011 0.000 0.761 487 E HN 0.662 nan 8.360 nan 0.000 0.454 488 L N 0.757 121.975 121.223 -0.008 0.000 2.083 488 L HA -0.215 4.126 4.340 0.000 0.000 0.209 488 L C 2.543 179.410 176.870 -0.004 0.000 1.083 488 L CA 0.495 55.333 54.840 -0.003 0.000 0.752 488 L CB -0.351 41.704 42.059 -0.006 0.000 0.899 488 L HN 0.198 nan 8.230 nan 0.000 0.433 489 L N 0.401 121.619 121.223 -0.009 0.000 2.012 489 L HA -0.219 4.121 4.340 0.000 0.000 0.210 489 L C 2.866 179.733 176.870 -0.005 0.000 1.073 489 L CA 2.147 56.982 54.840 -0.008 0.000 0.748 489 L CB -1.232 40.819 42.059 -0.013 0.000 0.891 489 L HN 0.452 nan 8.230 nan 0.000 0.431 490 R N 0.101 120.598 120.500 -0.005 0.000 2.081 490 R HA -0.146 4.194 4.340 0.000 0.000 0.235 490 R C 2.166 178.466 176.300 0.000 0.000 1.131 490 R CA 1.537 57.635 56.100 -0.003 0.000 0.960 490 R CB -0.836 29.462 30.300 -0.004 0.000 0.856 490 R HN 0.264 nan 8.270 nan 0.000 0.436 491 I N 1.567 122.138 120.570 0.002 0.000 2.657 491 I HA -0.155 4.015 4.170 0.000 0.000 0.261 491 I C 0.552 176.673 176.117 0.007 0.000 1.212 491 I CA 0.765 62.068 61.300 0.005 0.000 1.453 491 I CB -0.141 37.864 38.000 0.008 0.000 1.092 491 I HN 0.168 nan 8.210 nan 0.000 0.452 492 L N 1.766 122.992 121.223 0.005 0.000 2.334 492 L HA 0.365 4.705 4.340 0.000 0.000 0.286 492 L C 0.379 177.252 176.870 0.004 0.000 1.108 492 L CA -0.216 54.628 54.840 0.006 0.000 0.875 492 L CB 0.134 42.196 42.059 0.005 0.000 1.246 492 L HN 0.257 nan 8.230 nan 0.000 0.439 493 G N 2.238 111.041 108.800 0.005 0.000 2.740 493 G HA2 0.063 4.023 3.960 0.000 0.000 0.267 493 G HA3 0.063 4.023 3.960 0.000 0.000 0.267 493 G C -0.213 174.689 174.900 0.004 0.000 0.971 493 G CA -0.168 44.935 45.100 0.004 0.000 1.288 493 G HN 0.910 nan 8.290 nan 0.000 0.615 494 S N -1.312 114.391 115.700 0.004 0.000 3.092 494 S HA 0.405 4.875 4.470 0.000 0.000 0.857 494 S C 0.722 175.325 174.600 0.005 0.000 1.014 494 S CA 0.575 58.778 58.200 0.006 0.000 1.283 494 S CB -0.737 62.467 63.200 0.007 0.000 0.910 494 S HN 2.456 nan 8.310 nan 0.000 0.245 495 A N 3.620 126.444 122.820 0.006 0.000 2.511 495 A HA 0.428 4.748 4.320 0.000 0.000 0.242 495 A C 0.881 178.468 177.584 0.005 0.000 1.069 495 A CA 0.595 52.635 52.037 0.005 0.000 0.763 495 A CB 0.031 19.034 19.000 0.005 0.000 1.001 495 A HN 0.824 nan 8.150 nan 0.000 0.498 496 D N 0.694 121.096 120.400 0.005 0.000 2.423 496 D HA 0.373 5.013 4.640 0.000 0.000 0.212 496 D C 1.213 177.515 176.300 0.004 0.000 1.060 496 D CA 1.552 55.555 54.000 0.005 0.000 0.872 496 D CB 0.398 41.200 40.800 0.004 0.000 1.012 496 D HN 0.934 nan 8.370 nan 0.000 0.503 497 R N 0.000 120.502 120.500 0.004 0.000 2.786 497 R HA 0.000 4.340 4.340 0.000 0.000 0.208 497 R CA 0.000 nan 56.100 nan 0.000 0.921 497 R CB 0.000 nan 30.300 nan 0.000 0.687 497 R HN 0.000 nan 8.270 nan 0.000 0.535