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 3mfb_1_A DATA FIRST_RESID 332 DATA SEQUENCE LLTPEKLLEA ANKQGTVPSR VRYQWXEDEE TGRLKAVGYH TSXESGRDQV DATA SEQUENCE RVRLLKHDFP NNRYEFWEEG ATGPTILWTP DNPGIELPTD TAHGEQPVIP DATA SEQUENCE SAIPGLEIPE XDDVSILATP XPDEKDFRDY ILVFPENAFP PIYVYLSKL 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 332 L HA 0.000 nan 4.340 nan 0.000 0.249 332 L C 0.000 176.871 176.870 0.002 0.000 1.165 332 L CA 0.000 54.840 54.840 0.000 0.000 0.813 332 L CB 0.000 42.060 42.059 0.001 0.000 0.961 333 L N 2.496 123.721 121.223 0.003 0.000 2.672 333 L HA 0.269 4.386 4.340 -0.371 0.000 0.238 333 L C 0.923 177.798 176.870 0.009 0.000 1.392 333 L CA 0.334 55.177 54.840 0.006 0.000 1.238 333 L CB -0.741 41.322 42.059 0.006 0.000 1.548 333 L HN 0.812 nan 8.230 nan 0.000 0.423 334 T N -2.055 112.504 114.554 0.008 0.000 2.701 334 T HA 0.133 4.261 4.350 -0.371 0.000 0.303 334 T C -1.405 173.302 174.700 0.012 0.000 1.030 334 T CA -1.111 60.994 62.100 0.009 0.000 1.010 334 T CB 0.364 69.236 68.868 0.008 0.000 1.007 334 T HN 0.147 nan 8.240 nan 0.000 0.532 335 P HA -0.047 nan 4.420 nan 0.000 0.218 335 P C 1.651 178.960 177.300 0.015 0.000 1.148 335 P CA 0.778 63.887 63.100 0.015 0.000 0.822 335 P CB 0.079 31.787 31.700 0.014 0.000 0.784 336 E N -0.259 119.949 120.200 0.013 0.000 2.072 336 E HA -0.144 3.984 4.350 -0.371 0.000 0.191 336 E C 1.845 178.453 176.600 0.012 0.000 0.985 336 E CA 1.083 57.491 56.400 0.013 0.000 0.801 336 E CB -0.322 29.385 29.700 0.012 0.000 0.750 336 E HN 0.222 nan 8.360 nan 0.000 0.452 337 K N 0.738 121.144 120.400 0.011 0.000 2.057 337 K HA -0.046 4.051 4.320 -0.371 0.000 0.206 337 K C 2.405 179.012 176.600 0.011 0.000 1.050 337 K CA 0.536 56.829 56.287 0.010 0.000 0.935 337 K CB -0.588 31.917 32.500 0.008 0.000 0.715 337 K HN 0.179 nan 8.250 nan 0.000 0.439 338 L N 0.586 121.816 121.223 0.012 0.000 2.131 338 L HA -0.171 3.947 4.340 -0.371 0.000 0.210 338 L C 2.383 179.259 176.870 0.009 0.000 1.092 338 L CA 0.461 55.309 54.840 0.012 0.000 0.759 338 L CB -0.379 41.689 42.059 0.015 0.000 0.903 338 L HN 0.061 nan 8.230 nan 0.000 0.435 339 L N -0.133 121.097 121.223 0.012 0.000 2.156 339 L HA -0.165 3.952 4.340 -0.371 0.000 0.208 339 L C 2.433 179.311 176.870 0.013 0.000 1.095 339 L CA 1.578 56.425 54.840 0.012 0.000 0.770 339 L CB -0.465 41.605 42.059 0.018 0.000 0.914 339 L HN 0.244 nan 8.230 nan 0.000 0.439 340 E N -0.659 119.549 120.200 0.013 0.000 2.110 340 E HA -0.220 3.907 4.350 -0.371 0.000 0.193 340 E C 2.031 178.639 176.600 0.014 0.000 0.988 340 E CA 1.071 57.480 56.400 0.014 0.000 0.804 340 E CB -0.034 29.673 29.700 0.012 0.000 0.745 340 E HN 0.587 nan 8.360 nan 0.000 0.458 341 A N 1.063 123.891 122.820 0.013 0.000 1.897 341 A HA 0.026 4.124 4.320 -0.371 0.000 0.215 341 A C 2.350 179.944 177.584 0.017 0.000 1.181 341 A CA 1.452 53.498 52.037 0.016 0.000 0.620 341 A CB -0.574 18.436 19.000 0.015 0.000 0.821 341 A HN 0.385 nan 8.150 nan 0.000 0.443 342 A N 0.435 123.262 122.820 0.011 0.000 1.873 342 A HA -0.179 3.918 4.320 -0.371 0.000 0.215 342 A C 1.867 179.462 177.584 0.017 0.000 1.186 342 A CA 1.635 53.675 52.037 0.006 0.000 0.616 342 A CB -0.661 18.330 19.000 -0.016 0.000 0.823 342 A HN 0.514 nan 8.150 nan 0.000 0.442 343 N N 0.405 119.115 118.700 0.018 0.000 2.272 343 N HA -0.158 4.360 4.740 -0.371 0.000 0.185 343 N C 1.213 176.738 175.510 0.026 0.000 1.014 343 N CA 1.687 54.750 53.050 0.022 0.000 0.870 343 N CB -0.221 38.278 38.487 0.021 0.000 0.975 343 N HN 0.848 nan 8.380 nan 0.000 0.433 344 K N 0.502 120.918 120.400 0.026 0.000 2.455 344 K HA 0.165 4.263 4.320 -0.371 0.000 0.206 344 K C -0.352 176.271 176.600 0.038 0.000 1.027 344 K CA -0.197 56.107 56.287 0.029 0.000 1.113 344 K CB 0.450 32.964 32.500 0.024 0.000 0.850 344 K HN -0.221 nan 8.250 nan 0.000 0.503 345 Q N -0.257 119.571 119.800 0.047 0.000 2.468 345 Q HA -0.166 3.951 4.340 -0.371 0.000 0.289 345 Q C 0.273 176.308 176.000 0.058 0.000 1.299 345 Q CA 1.179 57.021 55.803 0.066 0.000 0.838 345 Q CB -2.232 26.553 28.738 0.079 0.000 1.195 345 Q HN 0.699 nan 8.270 nan 0.000 0.456 346 G N 0.086 108.912 108.800 0.043 0.000 2.574 346 G HA2 0.700 4.437 3.960 -0.371 0.000 0.248 346 G HA3 0.700 4.437 3.960 -0.371 0.000 0.248 346 G C 0.204 175.125 174.900 0.035 0.000 1.422 346 G CA 0.529 45.650 45.100 0.034 0.000 1.051 346 G HN 0.429 nan 8.290 nan 0.000 0.560 347 T N -3.765 110.803 114.554 0.023 0.000 2.787 347 T HA 0.663 4.791 4.350 -0.371 0.000 0.297 347 T C -0.863 173.844 174.700 0.012 0.000 1.221 347 T CA -0.115 61.997 62.100 0.019 0.000 1.006 347 T CB 1.384 70.257 68.868 0.008 0.000 1.328 347 T HN 1.653 nan 8.240 nan 0.000 0.509 348 V N -2.102 117.818 119.914 0.009 0.000 2.971 348 V HA 0.861 4.759 4.120 -0.371 0.000 0.309 348 V C -3.092 172.995 176.094 -0.011 0.000 1.130 348 V CA -2.646 59.655 62.300 0.002 0.000 0.964 348 V CB 1.860 33.688 31.823 0.009 0.000 1.029 348 V HN 0.967 nan 8.190 nan 0.000 0.427 349 P HA 0.349 nan 4.420 nan 0.000 0.272 349 P C -0.422 176.851 177.300 -0.046 0.000 1.230 349 P CA 0.197 63.275 63.100 -0.037 0.000 0.788 349 P CB 1.571 33.250 31.700 -0.034 0.000 0.949 350 S N 0.368 116.028 115.700 -0.066 0.000 2.592 350 S HA 0.241 4.488 4.470 -0.371 0.000 0.275 350 S C 0.774 175.322 174.600 -0.086 0.000 1.169 350 S CA -0.743 57.406 58.200 -0.085 0.000 0.958 350 S CB 1.108 64.233 63.200 -0.126 0.000 1.095 350 S HN 0.488 nan 8.310 nan 0.000 0.471 351 R N 3.018 123.477 120.500 -0.069 0.000 2.189 351 R HA 0.174 4.291 4.340 -0.371 0.000 0.223 351 R C 0.288 176.577 176.300 -0.019 0.000 1.092 351 R CA 1.215 57.287 56.100 -0.047 0.000 0.989 351 R CB 0.092 30.364 30.300 -0.047 0.000 0.876 351 R HN 0.429 nan 8.270 nan 0.000 0.457 352 V N 0.377 120.245 119.914 -0.076 0.000 2.841 352 V HA 0.503 4.400 4.120 -0.371 0.000 0.310 352 V C -1.402 174.536 176.094 -0.260 0.000 1.090 352 V CA -0.932 61.279 62.300 -0.148 0.000 0.930 352 V CB 2.013 33.752 31.823 -0.141 0.000 1.014 352 V HN 0.179 nan 8.190 nan 0.000 0.425 353 R N 4.080 124.398 120.500 -0.304 0.000 2.725 353 R HA 0.617 4.734 4.340 -0.371 0.000 0.277 353 R C -1.935 174.259 176.300 -0.177 0.000 0.987 353 R CA -0.569 55.446 56.100 -0.143 0.000 0.901 353 R CB 2.605 32.793 30.300 -0.187 0.000 1.207 353 R HN 0.705 nan 8.270 nan 0.000 0.463 354 Y N 0.452 120.873 120.300 0.201 0.000 2.549 354 Y HA 0.430 4.742 4.550 -0.397 0.000 0.339 354 Y C 0.157 176.040 175.900 -0.028 0.000 1.053 354 Y CA -0.492 57.496 58.100 -0.185 0.000 1.105 354 Y CB 2.148 39.986 38.460 -1.035 0.000 1.258 354 Y HN 0.425 nan 8.280 nan 0.000 0.478 355 Q N 0.634 120.389 119.800 -0.074 0.000 2.482 355 Q HA 0.347 4.465 4.340 -0.371 0.000 0.286 355 Q C -2.099 173.863 176.000 -0.063 0.000 1.007 355 Q CA -0.703 55.105 55.803 0.008 0.000 0.801 355 Q CB 1.885 30.476 28.738 -0.246 0.000 1.455 355 Q HN 0.779 nan 8.270 nan 0.000 0.398 359 D N 2.912 123.339 120.400 0.046 0.000 2.380 359 D HA 0.086 4.503 4.640 -0.371 0.000 0.230 359 D C 0.663 176.977 176.300 0.024 0.000 1.154 359 D CA 0.022 54.041 54.000 0.032 0.000 0.859 359 D CB 1.078 41.896 40.800 0.031 0.000 1.045 359 D HN 0.513 nan 8.370 nan 0.000 0.495 360 E N 2.475 122.687 120.200 0.020 0.000 2.455 360 E HA -0.183 3.945 4.350 -0.371 0.000 0.202 360 E C 0.572 177.179 176.600 0.012 0.000 1.045 360 E CA 0.886 57.295 56.400 0.015 0.000 0.872 360 E CB 0.386 30.094 29.700 0.013 0.000 0.792 360 E HN 0.630 nan 8.360 nan 0.000 0.542 361 E N -1.404 118.804 120.200 0.013 0.000 2.431 361 E HA -0.015 4.113 4.350 -0.371 0.000 0.200 361 E C 1.473 178.078 176.600 0.009 0.000 0.995 361 E CA 1.057 57.463 56.400 0.010 0.000 0.915 361 E CB 0.771 30.477 29.700 0.010 0.000 0.930 361 E HN 0.260 nan 8.360 nan 0.000 0.496 362 T N -4.770 109.791 114.554 0.011 0.000 2.993 362 T HA 0.293 4.420 4.350 -0.371 0.000 0.260 362 T C 1.538 176.244 174.700 0.009 0.000 0.939 362 T CA 0.495 62.601 62.100 0.010 0.000 0.886 362 T CB 0.996 69.871 68.868 0.012 0.000 1.209 362 T HN 0.169 nan 8.240 nan 0.000 0.518 363 G N 2.170 110.978 108.800 0.013 0.000 2.199 363 G HA2 -0.270 3.468 3.960 -0.371 0.000 0.254 363 G HA3 -0.270 3.468 3.960 -0.371 0.000 0.254 363 G C 0.233 175.143 174.900 0.017 0.000 0.982 363 G CA 0.042 45.149 45.100 0.011 0.000 0.632 363 G HN 0.742 nan 8.290 nan 0.000 0.529 364 R N -0.146 120.368 120.500 0.024 0.000 2.679 364 R HA 0.554 4.672 4.340 -0.371 0.000 0.268 364 R C 0.530 176.870 176.300 0.067 0.000 1.044 364 R CA 0.207 56.328 56.100 0.036 0.000 1.105 364 R CB 0.371 30.693 30.300 0.037 0.000 0.989 364 R HN 0.330 nan 8.270 nan 0.000 0.447 365 L N 1.514 122.797 121.223 0.100 0.000 2.322 365 L HA 0.564 4.681 4.340 -0.371 0.000 0.269 365 L C -0.257 176.783 176.870 0.282 0.000 1.012 365 L CA -0.843 54.116 54.840 0.199 0.000 0.815 365 L CB 1.766 43.952 42.059 0.211 0.000 1.295 365 L HN 0.498 nan 8.230 nan 0.000 0.438 366 K N 1.152 121.742 120.400 0.316 0.000 2.513 366 K HA 0.672 4.770 4.320 -0.371 0.000 0.251 366 K C -1.261 175.355 176.600 0.028 0.000 0.939 366 K CA -0.541 55.860 56.287 0.190 0.000 0.793 366 K CB 2.090 34.635 32.500 0.076 0.000 1.241 366 K HN 0.685 nan 8.250 nan 0.000 0.431 367 A N 2.924 125.589 122.820 -0.259 0.000 2.409 367 A HA 0.534 4.631 4.320 -0.371 0.000 0.262 367 A C -0.370 177.025 177.584 -0.314 0.000 1.113 367 A CA -0.290 51.367 52.037 -0.633 0.000 0.790 367 A CB 0.190 18.694 19.000 -0.827 0.000 1.046 367 A HN 0.615 nan 8.150 nan 0.000 0.496 368 V N 0.071 119.803 119.914 -0.304 0.000 3.012 368 V HA 0.967 4.864 4.120 -0.371 0.000 0.307 368 V C 0.042 175.887 176.094 -0.415 0.000 1.166 368 V CA -0.013 62.094 62.300 -0.322 0.000 0.974 368 V CB 1.412 33.011 31.823 -0.372 0.000 1.040 368 V HN 1.450 nan 8.190 nan 0.000 0.428 369 G N 1.205 109.639 108.800 -0.610 0.000 2.600 369 G HA2 0.824 4.562 3.960 -0.371 0.000 0.303 369 G HA3 0.824 4.562 3.960 -0.371 0.000 0.303 369 G C -2.100 172.172 174.900 -1.048 0.000 1.253 369 G CA -0.896 43.635 45.100 -0.950 0.000 0.974 369 G HN 0.829 nan 8.290 nan 0.000 0.483 370 Y N -1.604 118.418 120.300 -0.463 0.000 2.534 370 Y HA 0.396 4.717 4.550 -0.381 0.000 0.345 370 Y C -0.166 175.562 175.900 -0.286 0.000 1.031 370 Y CA -0.898 57.026 58.100 -0.293 0.000 1.022 370 Y CB 1.872 40.289 38.460 -0.070 0.000 1.292 370 Y HN 0.573 nan 8.280 nan 0.000 0.459 371 H N 0.785 119.861 119.070 0.011 0.000 2.668 371 H HA 0.361 4.693 4.556 -0.373 0.000 0.303 371 H C 0.057 175.371 175.328 -0.024 0.000 1.074 371 H CA -0.533 55.490 56.048 -0.042 0.000 1.406 371 H CB 1.008 30.747 29.762 -0.039 0.000 1.442 371 H HN 0.687 nan 8.280 nan 0.000 0.482 372 T N 0.590 115.181 114.554 0.061 0.000 2.899 372 T HA 0.348 4.475 4.350 -0.371 0.000 0.284 372 T C 0.526 175.214 174.700 -0.020 0.000 1.004 372 T CA -0.884 61.204 62.100 -0.019 0.000 1.043 372 T CB 1.891 70.708 68.868 -0.085 0.000 1.013 372 T HN 0.458 nan 8.240 nan 0.000 0.518 376 S N -0.249 115.432 115.700 -0.031 0.000 2.351 376 S HA 0.067 4.315 4.470 -0.371 0.000 0.220 376 S C 1.754 176.330 174.600 -0.040 0.000 1.035 376 S CA 3.021 61.200 58.200 -0.036 0.000 1.031 376 S CB -0.607 62.567 63.200 -0.044 0.000 0.928 376 S HN 1.152 nan 8.310 nan 0.000 0.433 377 G N 0.179 108.950 108.800 -0.049 0.000 2.184 377 G HA2 -0.193 3.544 3.960 -0.371 0.000 0.206 377 G HA3 -0.193 3.544 3.960 -0.371 0.000 0.206 377 G C 0.701 175.559 174.900 -0.071 0.000 0.995 377 G CA 0.328 45.398 45.100 -0.050 0.000 0.651 377 G HN 0.544 nan 8.290 nan 0.000 0.511 378 R N 1.061 121.505 120.500 -0.094 0.000 2.568 378 R HA 0.180 4.298 4.340 -0.371 0.000 0.288 378 R C 1.481 177.668 176.300 -0.189 0.000 1.077 378 R CA 0.653 56.664 56.100 -0.148 0.000 1.102 378 R CB -0.018 30.182 30.300 -0.167 0.000 1.278 378 R HN 0.488 nan 8.270 nan 0.000 0.560 379 D N -1.062 119.259 120.400 -0.132 0.000 2.349 379 D HA -0.049 4.368 4.640 -0.371 0.000 0.214 379 D C -0.179 176.056 176.300 -0.109 0.000 1.063 379 D CA 0.015 53.940 54.000 -0.126 0.000 0.847 379 D CB 0.385 41.133 40.800 -0.086 0.000 0.933 379 D HN -0.014 nan 8.370 nan 0.000 0.513 380 Q N 0.783 120.523 119.800 -0.100 0.000 2.288 380 Q HA 0.383 4.500 4.340 -0.371 0.000 0.254 380 Q C -0.436 175.523 176.000 -0.068 0.000 0.932 380 Q CA -0.467 55.296 55.803 -0.067 0.000 0.902 380 Q CB 2.582 31.291 28.738 -0.048 0.000 1.203 380 Q HN 0.004 nan 8.270 nan 0.000 0.415 381 V N 3.383 123.283 119.914 -0.025 0.000 2.540 381 V HA 0.367 4.264 4.120 -0.371 0.000 0.302 381 V C 0.113 176.225 176.094 0.030 0.000 1.035 381 V CA -0.841 61.469 62.300 0.016 0.000 0.873 381 V CB 1.895 33.780 31.823 0.104 0.000 0.992 381 V HN 0.665 nan 8.190 nan 0.000 0.428 382 R N 2.626 123.134 120.500 0.013 0.000 2.489 382 R HA 0.428 4.545 4.340 -0.371 0.000 0.287 382 R C -0.819 175.537 176.300 0.094 0.000 1.053 382 R CA -0.179 55.953 56.100 0.053 0.000 1.036 382 R CB 0.746 31.085 30.300 0.064 0.000 0.966 382 R HN 0.503 nan 8.270 nan 0.000 0.432 383 V N 4.718 124.673 119.914 0.068 0.000 2.417 383 V HA 0.458 4.355 4.120 -0.371 0.000 0.291 383 V C 0.083 176.171 176.094 -0.008 0.000 1.024 383 V CA -0.765 61.553 62.300 0.030 0.000 0.861 383 V CB 1.450 33.286 31.823 0.021 0.000 0.985 383 V HN 0.660 nan 8.190 nan 0.000 0.436 384 R N 3.200 123.632 120.500 -0.114 0.000 2.673 384 R HA 0.547 4.665 4.340 -0.371 0.000 0.281 384 R C -1.301 174.874 176.300 -0.208 0.000 0.991 384 R CA -0.964 55.027 56.100 -0.181 0.000 0.896 384 R CB 2.498 32.525 30.300 -0.454 0.000 1.201 384 R HN 0.597 nan 8.270 nan 0.000 0.457 385 L N 2.994 124.154 121.223 -0.105 0.000 2.290 385 L HA 0.369 4.486 4.340 -0.371 0.000 0.284 385 L C -0.545 176.269 176.870 -0.093 0.000 1.078 385 L CA -0.110 54.670 54.840 -0.099 0.000 0.815 385 L CB 0.599 42.644 42.059 -0.024 0.000 1.162 385 L HN 0.498 nan 8.230 nan 0.000 0.435 386 L N 5.208 126.309 121.223 -0.202 0.000 2.417 386 L HA 0.317 4.434 4.340 -0.371 0.000 0.268 386 L C 0.267 177.147 176.870 0.017 0.000 1.158 386 L CA -0.194 54.553 54.840 -0.155 0.000 0.819 386 L CB 0.481 42.246 42.059 -0.490 0.000 1.112 386 L HN 0.606 nan 8.230 nan 0.000 0.458 387 K N 1.355 121.814 120.400 0.099 0.000 2.164 387 K HA 0.313 4.411 4.320 -0.371 0.000 0.258 387 K C -0.782 175.893 176.600 0.125 0.000 0.951 387 K CA -0.905 55.450 56.287 0.113 0.000 0.844 387 K CB 1.257 33.796 32.500 0.065 0.000 1.099 387 K HN 0.383 nan 8.250 nan 0.000 0.435 388 H N 2.276 121.313 119.070 -0.055 0.000 2.668 388 H HA 0.075 4.411 4.556 -0.366 0.000 0.303 388 H C -1.043 173.957 175.328 -0.548 0.000 1.074 388 H CA -0.097 55.683 56.048 -0.447 0.000 1.406 388 H CB 0.738 30.077 29.762 -0.704 0.000 1.442 388 H HN 0.501 nan 8.280 nan 0.000 0.482 389 D N 5.542 125.855 120.400 -0.145 0.000 2.493 389 D HA 0.019 4.436 4.640 -0.371 0.000 0.235 389 D C 0.638 176.875 176.300 -0.105 0.000 1.117 389 D CA -0.411 53.535 54.000 -0.089 0.000 0.930 389 D CB -0.208 40.600 40.800 0.014 0.000 1.010 389 D HN 0.420 nan 8.370 nan 0.000 0.514 390 F N 2.215 122.182 119.950 0.028 0.000 2.134 390 F HA -0.043 4.265 4.527 -0.365 0.000 0.299 390 F C -0.432 175.369 175.800 0.002 0.000 1.097 390 F CA 0.708 58.677 58.000 -0.052 0.000 1.264 390 F CB -1.313 37.594 39.000 -0.154 0.000 1.001 390 F HN 0.366 nan 8.300 nan 0.000 0.479 391 P HA -0.158 nan 4.420 nan 0.000 0.217 391 P C 0.722 178.073 177.300 0.085 0.000 1.148 391 P CA 1.499 64.665 63.100 0.111 0.000 0.828 391 P CB 0.015 31.767 31.700 0.088 0.000 0.783 392 N N -1.866 116.879 118.700 0.075 0.000 2.205 392 N HA 0.054 4.571 4.740 -0.371 0.000 0.201 392 N C -0.304 175.238 175.510 0.054 0.000 1.128 392 N CA 0.064 53.147 53.050 0.055 0.000 0.867 392 N CB -0.287 38.227 38.487 0.045 0.000 0.996 392 N HN 0.019 nan 8.380 nan 0.000 0.503 393 N N 1.537 120.284 118.700 0.078 0.000 2.714 393 N HA -0.194 4.324 4.740 -0.371 0.000 0.253 393 N C -0.691 174.841 175.510 0.037 0.000 1.024 393 N CA 0.959 54.069 53.050 0.099 0.000 0.726 393 N CB -0.687 37.861 38.487 0.103 0.000 0.908 393 N HN 0.497 nan 8.380 nan 0.000 0.542 394 R N -0.607 119.864 120.500 -0.049 0.000 2.752 394 R HA 0.437 4.554 4.340 -0.371 0.000 0.271 394 R C -1.301 174.821 176.300 -0.296 0.000 1.026 394 R CA -0.678 55.366 56.100 -0.094 0.000 0.901 394 R CB 0.951 31.255 30.300 0.007 0.000 1.243 394 R HN 0.011 nan 8.270 nan 0.000 0.463 395 Y N 0.972 121.251 120.300 -0.035 0.000 2.377 395 Y HA 0.338 4.670 4.550 -0.363 0.000 0.339 395 Y C 0.052 175.951 175.900 -0.002 0.000 1.011 395 Y CA -0.488 57.558 58.100 -0.090 0.000 1.093 395 Y CB 1.917 40.334 38.460 -0.070 0.000 1.201 395 Y HN 0.525 nan 8.280 nan 0.000 0.455 396 E N 2.279 122.580 120.200 0.168 0.000 2.383 396 E HA 0.582 4.710 4.350 -0.371 0.000 0.275 396 E C -2.037 174.718 176.600 0.258 0.000 0.918 396 E CA -1.036 55.473 56.400 0.181 0.000 0.764 396 E CB 2.812 32.635 29.700 0.205 0.000 1.252 396 E HN 0.364 nan 8.360 nan 0.000 0.449 397 F N 1.508 121.489 119.950 0.051 0.000 2.547 397 F HA 0.558 4.899 4.527 -0.310 0.000 0.316 397 F C -2.065 173.787 175.800 0.086 0.000 1.121 397 F CA -1.213 56.806 58.000 0.032 0.000 0.911 397 F CB 1.240 40.140 39.000 -0.166 0.000 1.179 397 F HN 0.517 nan 8.300 nan 0.000 0.443 398 W N 5.685 126.466 121.300 -0.865 0.000 2.376 398 W HA 0.476 4.910 4.660 -0.377 0.000 0.312 398 W C -0.009 175.808 176.519 -1.169 0.000 1.060 398 W CA -0.656 56.210 57.345 -0.798 0.000 1.221 398 W CB 1.069 30.314 29.460 -0.358 0.000 1.281 398 W HN 0.548 nan 8.180 nan 0.000 0.456 399 E N 1.488 121.193 120.200 -0.825 0.000 2.410 399 E HA 0.022 4.149 4.350 -0.371 0.000 0.255 399 E C 0.058 176.587 176.600 -0.118 0.000 1.194 399 E CA -0.419 55.705 56.400 -0.461 0.000 0.955 399 E CB 0.642 30.247 29.700 -0.159 0.000 0.988 399 E HN 0.196 nan 8.360 nan 0.000 0.461 400 E N 0.212 120.431 120.200 0.032 0.000 2.417 400 E HA 0.040 4.167 4.350 -0.371 0.000 0.261 400 E C 0.639 177.269 176.600 0.051 0.000 1.000 400 E CA 0.663 57.101 56.400 0.065 0.000 0.919 400 E CB 0.714 30.476 29.700 0.103 0.000 0.955 400 E HN 0.824 nan 8.360 nan 0.000 0.455 401 G N 2.465 111.298 108.800 0.055 0.000 2.162 401 G HA2 -0.302 3.436 3.960 -0.371 0.000 0.260 401 G HA3 -0.302 3.436 3.960 -0.371 0.000 0.260 401 G C 0.485 175.415 174.900 0.051 0.000 0.976 401 G CA 0.233 45.364 45.100 0.052 0.000 0.655 401 G HN 0.766 nan 8.290 nan 0.000 0.533 402 A N 0.001 122.856 122.820 0.058 0.000 2.371 402 A HA 0.711 4.809 4.320 -0.371 0.000 0.257 402 A C 1.450 179.097 177.584 0.105 0.000 1.089 402 A CA 1.177 53.219 52.037 0.009 0.000 0.794 402 A CB 0.438 19.365 19.000 -0.120 0.000 1.029 402 A HN 1.378 nan 8.150 nan 0.000 0.488 403 T N -0.889 113.662 114.554 -0.005 0.000 3.105 403 T HA 0.510 4.637 4.350 -0.371 0.000 0.253 403 T C 0.578 175.226 174.700 -0.087 0.000 1.047 403 T CA 0.343 62.485 62.100 0.069 0.000 0.944 403 T CB -0.145 68.736 68.868 0.022 0.000 1.016 403 T HN 1.506 nan 8.240 nan 0.000 0.544 404 G N 1.808 110.260 108.800 -0.581 0.000 2.646 404 G HA2 0.587 4.325 3.960 -0.371 0.000 0.291 404 G HA3 0.587 4.325 3.960 -0.371 0.000 0.291 404 G C -3.355 170.515 174.900 -1.715 0.000 1.445 404 G CA -1.438 43.006 45.100 -1.093 0.000 0.814 404 G HN -0.063 nan 8.290 nan 0.000 0.495 405 P HA 0.117 nan 4.420 nan 0.000 0.265 405 P C 0.474 177.327 177.300 -0.745 0.000 1.193 405 P CA 0.265 62.535 63.100 -1.382 0.000 0.765 405 P CB 1.362 32.694 31.700 -0.613 0.000 0.823 406 T N 2.287 116.479 114.554 -0.602 0.000 3.021 406 T HA 0.205 4.333 4.350 -0.371 0.000 0.245 406 T C 1.001 175.578 174.700 -0.204 0.000 1.028 406 T CA 0.706 62.590 62.100 -0.359 0.000 1.139 406 T CB 0.049 68.708 68.868 -0.349 0.000 0.884 406 T HN 0.368 nan 8.240 nan 0.000 0.457 407 I N 1.514 122.006 120.570 -0.129 0.000 2.498 407 I HA 0.475 4.423 4.170 -0.371 0.000 0.290 407 I C -1.200 174.910 176.117 -0.011 0.000 1.032 407 I CA -0.920 60.354 61.300 -0.043 0.000 1.073 407 I CB 2.434 40.468 38.000 0.057 0.000 1.251 407 I HN 0.002 nan 8.210 nan 0.000 0.426 408 L N 5.046 126.257 121.223 -0.020 0.000 2.341 408 L HA 0.586 4.703 4.340 -0.371 0.000 0.267 408 L C -1.332 175.617 176.870 0.131 0.000 1.009 408 L CA -0.591 54.274 54.840 0.041 0.000 0.819 408 L CB 2.776 44.824 42.059 -0.019 0.000 1.323 408 L HN 0.604 nan 8.230 nan 0.000 0.425 409 W N 2.010 123.304 121.300 -0.011 0.000 2.835 409 W HA 0.400 4.832 4.660 -0.380 0.000 0.326 409 W C -1.602 174.951 176.519 0.058 0.000 1.024 409 W CA -0.445 56.902 57.345 0.004 0.000 1.267 409 W CB 1.959 31.437 29.460 0.030 0.000 1.267 409 W HN 0.366 nan 8.180 nan 0.000 0.412 410 T N 7.448 121.956 114.554 -0.077 0.000 2.758 410 T HA 0.215 4.342 4.350 -0.371 0.000 0.285 410 T C -1.304 173.366 174.700 -0.050 0.000 0.981 410 T CA -1.112 60.993 62.100 0.007 0.000 0.965 410 T CB 1.832 70.675 68.868 -0.040 0.000 0.927 410 T HN 0.211 nan 8.240 nan 0.000 0.448 411 P HA -0.019 nan 4.420 nan 0.000 0.236 411 P C 0.350 177.761 177.300 0.185 0.000 1.172 411 P CA 0.638 63.939 63.100 0.335 0.000 0.759 411 P CB 0.418 32.494 31.700 0.627 0.000 0.843 412 D N -0.461 119.980 120.400 0.069 0.000 2.271 412 D HA -0.029 4.388 4.640 -0.371 0.000 0.206 412 D C 1.352 177.644 176.300 -0.014 0.000 0.967 412 D CA 0.681 54.705 54.000 0.040 0.000 0.867 412 D CB 0.098 40.914 40.800 0.027 0.000 0.960 412 D HN 0.167 nan 8.370 nan 0.000 0.509 413 N N 0.579 119.224 118.700 -0.091 0.000 2.255 413 N HA 0.035 4.553 4.740 -0.371 0.000 0.192 413 N C -1.074 174.358 175.510 -0.131 0.000 1.049 413 N CA 0.828 53.801 53.050 -0.129 0.000 0.886 413 N CB -0.939 37.426 38.487 -0.203 0.000 1.064 413 N HN 0.243 nan 8.380 nan 0.000 0.457 414 P HA 0.594 nan 4.420 nan 0.000 0.340 414 P C -0.323 176.497 177.300 -0.799 0.000 1.299 414 P CA -0.364 62.386 63.100 -0.584 0.000 0.813 414 P CB 0.977 32.278 31.700 -0.665 0.000 1.911 415 G N -0.994 106.833 108.800 -1.623 0.000 2.392 415 G HA2 0.072 3.809 3.960 -0.371 0.000 0.677 415 G HA3 0.072 3.809 3.960 -0.371 0.000 0.677 415 G C -1.174 173.225 174.900 -0.835 0.000 1.334 415 G CA -0.792 43.598 45.100 -1.183 0.000 0.961 415 G HN 0.414 nan 8.290 nan 0.000 0.616 416 I N 1.421 121.834 120.570 -0.261 0.000 2.471 416 I HA 0.344 4.291 4.170 -0.371 0.000 0.286 416 I C 0.644 176.586 176.117 -0.292 0.000 1.079 416 I CA 0.497 61.743 61.300 -0.089 0.000 1.398 416 I CB 0.655 38.658 38.000 0.005 0.000 1.403 416 I HN 0.566 nan 8.210 nan 0.000 0.530 417 E N 5.804 125.835 120.200 -0.282 0.000 2.340 417 E HA 0.611 4.739 4.350 -0.371 0.000 0.273 417 E C -1.522 174.918 176.600 -0.266 0.000 0.891 417 E CA -0.874 55.351 56.400 -0.291 0.000 0.757 417 E CB 2.963 32.558 29.700 -0.174 0.000 1.231 417 E HN 0.213 nan 8.360 nan 0.000 0.439 418 L N 2.528 123.601 121.223 -0.250 0.000 2.381 418 L HA 0.365 4.482 4.340 -0.371 0.000 0.268 418 L C -1.706 175.082 176.870 -0.136 0.000 0.997 418 L CA -1.506 53.222 54.840 -0.186 0.000 0.818 418 L CB 1.581 43.533 42.059 -0.178 0.000 1.310 418 L HN 0.435 nan 8.230 nan 0.000 0.416 419 P HA -0.013 nan 4.420 nan 0.000 0.233 419 P C 0.183 177.420 177.300 -0.105 0.000 1.167 419 P CA 0.459 63.487 63.100 -0.121 0.000 0.770 419 P CB -0.013 31.599 31.700 -0.147 0.000 0.837 420 T N -2.806 111.684 114.554 -0.106 0.000 2.910 420 T HA 0.316 4.443 4.350 -0.371 0.000 0.279 420 T C -0.053 174.601 174.700 -0.076 0.000 0.989 420 T CA -0.576 61.471 62.100 -0.089 0.000 0.968 420 T CB 1.250 70.064 68.868 -0.089 0.000 1.135 420 T HN -0.304 nan 8.240 nan 0.000 0.562 421 D N 1.040 121.397 120.400 -0.071 0.000 2.894 421 D HA 0.224 4.642 4.640 -0.371 0.000 0.248 421 D C 0.354 176.599 176.300 -0.091 0.000 1.291 421 D CA -0.328 53.629 54.000 -0.072 0.000 0.840 421 D CB -0.411 40.349 40.800 -0.067 0.000 1.044 421 D HN 0.751 nan 8.370 nan 0.000 0.484 422 T N -2.487 112.013 114.554 -0.090 0.000 2.928 422 T HA 0.724 4.851 4.350 -0.371 0.000 0.284 422 T C 0.521 175.107 174.700 -0.190 0.000 1.008 422 T CA -0.892 61.131 62.100 -0.129 0.000 1.057 422 T CB 1.770 70.585 68.868 -0.089 0.000 1.018 422 T HN 0.083 nan 8.240 nan 0.000 0.493 423 A N 2.664 125.232 122.820 -0.420 0.000 2.386 423 A HA 0.570 4.667 4.320 -0.371 0.000 0.248 423 A C 0.349 177.553 177.584 -0.634 0.000 1.082 423 A CA -0.527 51.015 52.037 -0.825 0.000 0.789 423 A CB -0.142 17.856 19.000 -1.670 0.000 1.025 423 A HN 1.258 nan 8.150 nan 0.000 0.490 424 H N -0.602 118.135 119.070 -0.555 0.000 3.085 424 H HA 0.633 4.959 4.556 -0.383 0.000 0.356 424 H C -0.562 174.735 175.328 -0.051 0.000 1.178 424 H CA -0.216 55.717 56.048 -0.191 0.000 1.214 424 H CB 0.952 30.631 29.762 -0.140 0.000 1.881 424 H HN 0.950 nan 8.280 nan 0.000 0.538 425 G N 1.606 110.239 108.800 -0.279 0.000 2.533 425 G HA2 0.572 4.310 3.960 -0.371 0.000 0.304 425 G HA3 0.572 4.310 3.960 -0.371 0.000 0.304 425 G C -1.154 173.581 174.900 -0.274 0.000 1.263 425 G CA -0.818 44.028 45.100 -0.423 0.000 0.964 425 G HN 0.877 nan 8.290 nan 0.000 0.479 426 E N -0.175 120.054 120.200 0.048 0.000 2.416 426 E HA 0.601 4.728 4.350 -0.371 0.000 0.280 426 E C -1.803 174.927 176.600 0.217 0.000 1.055 426 E CA -1.094 55.411 56.400 0.175 0.000 0.825 426 E CB 2.266 32.076 29.700 0.183 0.000 1.312 426 E HN 0.385 nan 8.360 nan 0.000 0.452 427 Q N 0.454 120.410 119.800 0.260 0.000 2.378 427 Q HA 0.428 4.545 4.340 -0.371 0.000 0.262 427 Q C -2.959 173.166 176.000 0.209 0.000 0.978 427 Q CA -1.404 54.523 55.803 0.206 0.000 0.918 427 Q CB 2.510 31.349 28.738 0.168 0.000 1.415 427 Q HN 0.311 nan 8.270 nan 0.000 0.409 428 P HA 0.039 nan 4.420 nan 0.000 0.267 428 P C -0.805 176.567 177.300 0.121 0.000 1.200 428 P CA -0.201 62.983 63.100 0.140 0.000 0.772 428 P CB 0.600 32.370 31.700 0.117 0.000 0.855 429 V N 4.328 124.309 119.914 0.110 0.000 2.881 429 V HA 0.085 3.983 4.120 -0.371 0.000 0.303 429 V C 0.893 177.021 176.094 0.057 0.000 1.070 429 V CA -0.233 62.118 62.300 0.085 0.000 1.074 429 V CB 0.354 32.226 31.823 0.081 0.000 1.012 429 V HN 0.380 nan 8.190 nan 0.000 0.482 430 I N 5.409 126.003 120.570 0.040 0.000 2.517 430 I HA 0.161 4.108 4.170 -0.371 0.000 0.285 430 I C -2.061 174.071 176.117 0.024 0.000 1.106 430 I CA -1.383 59.934 61.300 0.029 0.000 1.402 430 I CB 0.669 38.681 38.000 0.020 0.000 1.399 430 I HN 0.451 nan 8.210 nan 0.000 0.535 431 P HA -0.023 nan 4.420 nan 0.000 0.263 431 P C 0.006 177.314 177.300 0.012 0.000 1.195 431 P CA 0.303 63.413 63.100 0.017 0.000 0.762 431 P CB 0.393 32.101 31.700 0.014 0.000 0.799 432 S N 0.379 116.086 115.700 0.011 0.000 3.477 432 S HA -0.139 4.108 4.470 -0.371 0.000 0.371 432 S C 0.588 175.191 174.600 0.005 0.000 0.965 432 S CA 0.763 58.968 58.200 0.008 0.000 1.239 432 S CB -1.365 61.839 63.200 0.006 0.000 0.918 432 S HN 0.767 nan 8.310 nan 0.000 0.498 433 A N 1.175 123.999 122.820 0.005 0.000 2.242 433 A HA 0.752 4.850 4.320 -0.371 0.000 0.304 433 A C 0.625 178.208 177.584 -0.002 0.000 1.100 433 A CA -0.686 51.352 52.037 0.002 0.000 0.860 433 A CB 0.368 19.369 19.000 0.002 0.000 1.168 433 A HN 0.420 nan 8.150 nan 0.000 0.503 434 I N 1.130 121.697 120.570 -0.006 0.000 2.618 434 I HA 0.108 4.056 4.170 -0.371 0.000 0.284 434 I C -2.073 174.037 176.117 -0.012 0.000 1.146 434 I CA -1.708 59.587 61.300 -0.009 0.000 1.425 434 I CB 0.109 38.102 38.000 -0.012 0.000 1.383 434 I HN 0.286 nan 8.210 nan 0.000 0.562 435 P HA 0.094 nan 4.420 nan 0.000 0.258 435 P C 0.790 178.077 177.300 -0.021 0.000 1.187 435 P CA 0.798 63.890 63.100 -0.014 0.000 0.767 435 P CB 0.298 31.991 31.700 -0.012 0.000 0.770 436 G N 2.697 111.481 108.800 -0.026 0.000 2.231 436 G HA2 -0.200 3.537 3.960 -0.371 0.000 0.206 436 G HA3 -0.200 3.537 3.960 -0.371 0.000 0.206 436 G C 0.398 175.275 174.900 -0.039 0.000 0.996 436 G CA -0.183 44.895 45.100 -0.036 0.000 0.645 436 G HN 0.481 nan 8.290 nan 0.000 0.498 437 L N 1.497 122.703 121.223 -0.029 0.000 3.069 437 L HA 0.289 4.407 4.340 -0.371 0.000 0.271 437 L C 2.172 179.031 176.870 -0.018 0.000 1.201 437 L CA 0.515 55.340 54.840 -0.025 0.000 1.015 437 L CB 0.373 42.420 42.059 -0.020 0.000 1.371 437 L HN 0.354 nan 8.230 nan 0.000 0.574 438 E N 1.561 121.749 120.200 -0.020 0.000 2.347 438 E HA -0.062 4.066 4.350 -0.371 0.000 0.196 438 E C 0.665 177.257 176.600 -0.012 0.000 1.008 438 E CA 0.609 57.004 56.400 -0.009 0.000 0.852 438 E CB 0.238 29.938 29.700 -0.000 0.000 0.783 438 E HN 0.471 nan 8.360 nan 0.000 0.505 439 I N 4.402 124.944 120.570 -0.048 0.000 2.307 439 I HA 0.227 4.174 4.170 -0.371 0.000 0.289 439 I C -2.109 173.996 176.117 -0.021 0.000 1.021 439 I CA -2.363 58.892 61.300 -0.075 0.000 1.224 439 I CB 1.373 39.215 38.000 -0.262 0.000 1.376 439 I HN -0.114 nan 8.210 nan 0.000 0.470 440 P HA 0.174 nan 4.420 nan 0.000 0.275 440 P C -0.344 176.996 177.300 0.068 0.000 1.228 440 P CA -0.223 62.900 63.100 0.038 0.000 0.786 440 P CB 1.088 32.811 31.700 0.039 0.000 0.927 444 D N 1.444 121.834 120.400 -0.016 0.000 2.772 444 D HA -0.138 4.279 4.640 -0.371 0.000 0.233 444 D C -1.349 174.931 176.300 -0.032 0.000 1.143 444 D CA 1.206 55.196 54.000 -0.017 0.000 0.700 444 D CB -0.626 40.169 40.800 -0.008 0.000 1.076 444 D HN 0.181 nan 8.370 nan 0.000 0.430 445 V N 0.909 120.800 119.914 -0.039 0.000 2.409 445 V HA 0.392 4.289 4.120 -0.371 0.000 0.290 445 V C 0.428 176.503 176.094 -0.032 0.000 1.017 445 V CA -0.627 61.641 62.300 -0.052 0.000 0.841 445 V CB 1.688 33.458 31.823 -0.090 0.000 1.003 445 V HN 0.226 nan 8.190 nan 0.000 0.426 446 S N 5.338 120.994 115.700 -0.074 0.000 2.549 446 S HA 0.452 4.700 4.470 -0.371 0.000 0.283 446 S C -0.193 174.295 174.600 -0.187 0.000 1.320 446 S CA -0.216 57.921 58.200 -0.105 0.000 1.058 446 S CB 0.098 63.237 63.200 -0.103 0.000 0.882 446 S HN 0.528 nan 8.310 nan 0.000 0.498 447 I N 5.864 126.302 120.570 -0.219 0.000 2.307 447 I HA 0.267 4.215 4.170 -0.371 0.000 0.289 447 I C -0.217 175.704 176.117 -0.327 0.000 1.021 447 I CA -0.461 60.614 61.300 -0.375 0.000 1.224 447 I CB 0.948 38.680 38.000 -0.447 0.000 1.376 447 I HN 0.468 nan 8.210 nan 0.000 0.470 448 L N 5.756 126.736 121.223 -0.405 0.000 2.371 448 L HA 0.424 4.542 4.340 -0.371 0.000 0.272 448 L C 0.881 177.686 176.870 -0.109 0.000 1.124 448 L CA -0.359 54.340 54.840 -0.234 0.000 0.816 448 L CB 1.089 43.006 42.059 -0.237 0.000 1.129 448 L HN 0.658 nan 8.230 nan 0.000 0.448 449 A N 1.901 124.705 122.820 -0.028 0.000 3.282 449 A HA 0.332 4.430 4.320 -0.371 0.000 0.287 449 A C 0.254 177.874 177.584 0.060 0.000 1.366 449 A CA -0.224 51.831 52.037 0.029 0.000 1.069 449 A CB -0.142 18.872 19.000 0.024 0.000 1.109 449 A HN 0.693 nan 8.150 nan 0.000 0.638 450 T N 0.716 115.335 114.554 0.109 0.000 2.948 450 T HA 0.587 4.714 4.350 -0.371 0.000 0.285 450 T C -1.875 172.882 174.700 0.096 0.000 1.019 450 T CA -1.518 60.644 62.100 0.103 0.000 1.013 450 T CB 0.525 69.472 68.868 0.131 0.000 1.117 450 T HN 0.402 nan 8.240 nan 0.000 0.533 454 D N 0.727 121.137 120.400 0.016 0.000 2.414 454 D HA 0.006 4.423 4.640 -0.371 0.000 0.242 454 D C 1.114 177.501 176.300 0.145 0.000 1.129 454 D CA 0.004 54.036 54.000 0.053 0.000 0.885 454 D CB 1.189 42.004 40.800 0.025 0.000 1.198 454 D HN 0.475 nan 8.370 nan 0.000 0.437 455 E N 2.080 122.359 120.200 0.131 0.000 2.187 455 E HA -0.243 3.884 4.350 -0.371 0.000 0.199 455 E C 1.186 177.894 176.600 0.179 0.000 1.004 455 E CA 1.592 58.094 56.400 0.170 0.000 0.813 455 E CB 0.099 29.832 29.700 0.055 0.000 0.736 455 E HN 0.274 nan 8.360 nan 0.000 0.468 456 K N 0.322 120.784 120.400 0.104 0.000 2.211 456 K HA -0.112 3.986 4.320 -0.371 0.000 0.204 456 K C 1.081 177.720 176.600 0.066 0.000 1.047 456 K CA 1.432 57.764 56.287 0.075 0.000 0.935 456 K CB 0.054 32.581 32.500 0.045 0.000 0.728 456 K HN 0.191 nan 8.250 nan 0.000 0.452 457 D N -0.807 119.617 120.400 0.040 0.000 2.339 457 D HA 0.039 4.457 4.640 -0.371 0.000 0.217 457 D C -0.486 175.712 176.300 -0.170 0.000 1.050 457 D CA 0.338 54.295 54.000 -0.072 0.000 0.856 457 D CB 0.235 40.937 40.800 -0.162 0.000 0.922 457 D HN 0.051 nan 8.370 nan 0.000 0.518 458 F N 0.479 120.448 119.950 0.032 0.000 2.443 458 F HA 0.380 4.672 4.527 -0.391 0.000 0.335 458 F C 0.998 176.821 175.800 0.038 0.000 1.104 458 F CA -0.865 57.164 58.000 0.049 0.000 1.013 458 F CB 1.824 40.830 39.000 0.010 0.000 1.136 458 F HN -0.420 nan 8.300 nan 0.000 0.470 459 R N 3.170 123.824 120.500 0.257 0.000 2.754 459 R HA 0.193 4.311 4.340 -0.371 0.000 0.255 459 R C -1.909 174.441 176.300 0.084 0.000 1.723 459 R CA -0.431 55.744 56.100 0.124 0.000 1.596 459 R CB -0.119 30.290 30.300 0.180 0.000 1.424 459 R HN 0.766 nan 8.270 nan 0.000 0.662 460 D N 0.317 120.669 120.400 -0.080 0.000 2.423 460 D HA 0.384 4.801 4.640 -0.371 0.000 0.235 460 D C -0.708 175.315 176.300 -0.462 0.000 1.011 460 D CA -0.422 53.508 54.000 -0.116 0.000 0.963 460 D CB 1.175 42.036 40.800 0.101 0.000 1.349 460 D HN 0.124 nan 8.370 nan 0.000 0.508 461 Y N -1.515 118.725 120.300 -0.099 0.000 2.656 461 Y HA 0.473 4.727 4.550 -0.495 0.000 0.334 461 Y C -0.660 175.190 175.900 -0.082 0.000 1.179 461 Y CA -1.085 56.957 58.100 -0.096 0.000 1.050 461 Y CB 2.056 40.375 38.460 -0.235 0.000 1.308 461 Y HN 0.230 nan 8.280 nan 0.000 0.456 462 I N 3.354 124.010 120.570 0.144 0.000 2.382 462 I HA 0.345 4.293 4.170 -0.371 0.000 0.285 462 I C -1.206 174.882 176.117 -0.049 0.000 1.007 462 I CA -0.472 60.895 61.300 0.112 0.000 1.142 462 I CB 0.934 39.019 38.000 0.143 0.000 1.289 462 I HN 0.297 nan 8.210 nan 0.000 0.453 463 L N 7.238 128.380 121.223 -0.135 0.000 2.275 463 L HA 0.512 4.630 4.340 -0.371 0.000 0.288 463 L C -0.386 176.305 176.870 -0.299 0.000 1.046 463 L CA -0.774 53.876 54.840 -0.316 0.000 0.805 463 L CB 1.519 43.318 42.059 -0.433 0.000 1.193 463 L HN 0.243 nan 8.230 nan 0.000 0.426 464 V N 3.493 123.232 119.914 -0.292 0.000 2.483 464 V HA 0.385 4.282 4.120 -0.371 0.000 0.295 464 V C -0.073 175.833 176.094 -0.314 0.000 1.035 464 V CA -0.436 61.750 62.300 -0.190 0.000 0.896 464 V CB 1.700 33.472 31.823 -0.084 0.000 0.986 464 V HN 0.362 nan 8.190 nan 0.000 0.447 465 F N 6.295 126.116 119.950 -0.215 0.000 2.375 465 F HA 0.358 4.664 4.527 -0.369 0.000 0.333 465 F C -0.635 175.108 175.800 -0.096 0.000 1.104 465 F CA -1.491 56.353 58.000 -0.260 0.000 1.149 465 F CB 0.905 39.683 39.000 -0.370 0.000 1.190 465 F HN 0.385 nan 8.300 nan 0.000 0.533 466 P HA -0.256 nan 4.420 nan 0.000 0.208 466 P C 0.355 177.748 177.300 0.154 0.000 1.180 466 P CA 2.077 65.285 63.100 0.180 0.000 0.935 466 P CB -0.056 31.820 31.700 0.293 0.000 0.785 467 E N -1.168 119.140 120.200 0.179 0.000 2.423 467 E HA 0.135 4.263 4.350 -0.371 0.000 0.198 467 E C 0.055 176.693 176.600 0.063 0.000 1.038 467 E CA -0.447 56.022 56.400 0.115 0.000 1.011 467 E CB -1.160 28.614 29.700 0.125 0.000 1.118 467 E HN 0.171 nan 8.360 nan 0.000 0.451 468 N N -0.381 118.359 118.700 0.068 0.000 2.747 468 N HA -0.273 4.244 4.740 -0.371 0.000 0.249 468 N C 0.878 176.312 175.510 -0.127 0.000 1.107 468 N CA 0.264 53.314 53.050 0.001 0.000 0.707 468 N CB -0.776 37.704 38.487 -0.011 0.000 1.054 468 N HN 0.500 nan 8.380 nan 0.000 0.555 469 A N -0.719 122.017 122.820 -0.140 0.000 2.076 469 A HA 0.031 4.128 4.320 -0.371 0.000 0.220 469 A C 0.473 177.498 177.584 -0.932 0.000 1.160 469 A CA 1.299 53.112 52.037 -0.373 0.000 0.653 469 A CB -0.004 18.926 19.000 -0.115 0.000 0.801 469 A HN 0.371 nan 8.150 nan 0.000 0.455 470 F N -1.564 117.935 119.950 -0.751 0.000 2.613 470 F HA 0.460 4.767 4.527 -0.368 0.000 0.310 470 F C -2.481 172.951 175.800 -0.613 0.000 1.085 470 F CA -2.492 54.926 58.000 -0.969 0.000 0.945 470 F CB 1.880 39.596 39.000 -2.140 0.000 1.298 470 F HN -0.207 nan 8.300 nan 0.000 0.455 471 P HA 0.157 nan 4.420 nan 0.000 0.275 471 P C -2.692 174.635 177.300 0.045 0.000 1.228 471 P CA -1.240 61.839 63.100 -0.034 0.000 0.786 471 P CB 0.232 31.932 31.700 -0.000 0.000 0.927 472 P HA 0.133 nan 4.420 nan 0.000 0.266 472 P C -0.361 176.989 177.300 0.084 0.000 1.195 472 P CA 0.489 63.640 63.100 0.086 0.000 0.768 472 P CB 0.654 32.388 31.700 0.057 0.000 0.838 473 I N 2.958 123.569 120.570 0.067 0.000 2.582 473 I HA 0.335 4.283 4.170 -0.371 0.000 0.292 473 I C -1.191 175.017 176.117 0.151 0.000 1.066 473 I CA -1.428 59.940 61.300 0.112 0.000 1.053 473 I CB 1.825 39.879 38.000 0.091 0.000 1.241 473 I HN 0.220 nan 8.210 nan 0.000 0.421 474 Y N 7.541 127.906 120.300 0.109 0.000 2.313 474 Y HA 0.622 5.307 4.550 0.225 0.000 0.332 474 Y C -1.176 174.852 175.900 0.212 0.000 1.071 474 Y CA -0.141 58.051 58.100 0.153 0.000 1.169 474 Y CB 1.358 39.919 38.460 0.169 0.000 1.192 474 Y HN 0.365 nan 8.280 nan 0.000 0.487 475 V N 8.656 128.333 119.914 -0.395 0.000 2.760 475 V HA 0.555 4.452 4.120 -0.371 0.000 0.309 475 V C -2.025 173.931 176.094 -0.231 0.000 1.077 475 V CA -0.723 61.453 62.300 -0.207 0.000 0.910 475 V CB 1.683 33.498 31.823 -0.014 0.000 1.008 475 V HN 0.732 nan 8.190 nan 0.000 0.424 476 Y N 5.473 125.733 120.300 -0.067 0.000 2.361 476 Y HA 0.844 5.130 4.550 -0.440 0.000 0.337 476 Y C -1.077 175.063 175.900 0.399 0.000 0.965 476 Y CA -1.314 56.859 58.100 0.120 0.000 1.091 476 Y CB 1.212 39.783 38.460 0.185 0.000 1.182 476 Y HN 0.510 nan 8.280 nan 0.000 0.450 477 L N 3.463 124.917 121.223 0.384 0.000 2.334 477 L HA 0.661 4.779 4.340 -0.371 0.000 0.270 477 L C 0.334 177.415 176.870 0.351 0.000 1.018 477 L CA -1.307 53.705 54.840 0.286 0.000 0.811 477 L CB 2.073 44.250 42.059 0.197 0.000 1.271 477 L HN 0.861 nan 8.230 nan 0.000 0.443 478 S N -0.123 115.627 115.700 0.083 0.000 2.600 478 S HA 0.219 4.466 4.470 -0.371 0.000 0.265 478 S C -0.112 174.552 174.600 0.107 0.000 1.325 478 S CA -0.810 57.459 58.200 0.115 0.000 1.002 478 S CB 0.750 63.884 63.200 -0.110 0.000 0.921 478 S HN 0.507 nan 8.310 nan 0.000 0.554 479 K N 0.468 120.932 120.400 0.106 0.000 2.527 479 K HA 0.083 4.180 4.320 -0.371 0.000 0.278 479 K C 0.239 176.867 176.600 0.047 0.000 0.981 479 K CA -0.062 56.271 56.287 0.076 0.000 1.009 479 K CB 0.126 32.661 32.500 0.058 0.000 0.895 479 K HN 0.547 nan 8.250 nan 0.000 0.493 480 L N 0.000 121.253 121.223 0.050 0.000 2.949 480 L HA 0.000 4.117 4.340 -0.371 0.000 0.249 480 L CA 0.000 54.857 54.840 0.029 0.000 0.813 480 L CB 0.000 42.082 42.059 0.038 0.000 0.961 480 L HN 0.000 nan 8.230 nan 0.000 0.502