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_D 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 2.570 123.794 121.223 0.003 0.000 2.672 333 L HA 0.262 4.607 4.340 0.007 0.000 0.238 333 L C 0.932 177.807 176.870 0.009 0.000 1.392 333 L CA 0.356 55.199 54.840 0.006 0.000 1.238 333 L CB -0.753 41.309 42.059 0.006 0.000 1.548 333 L HN 0.810 nan 8.230 nan 0.000 0.423 334 T N -2.019 112.540 114.554 0.008 0.000 2.701 334 T HA 0.145 4.499 4.350 0.007 0.000 0.303 334 T C -1.409 173.298 174.700 0.011 0.000 1.030 334 T CA -1.150 60.956 62.100 0.009 0.000 1.010 334 T CB 0.394 69.266 68.868 0.007 0.000 1.007 334 T HN 0.147 nan 8.240 nan 0.000 0.532 335 P HA -0.044 nan 4.420 nan 0.000 0.218 335 P C 1.638 178.947 177.300 0.015 0.000 1.149 335 P CA 0.766 63.876 63.100 0.015 0.000 0.817 335 P CB 0.082 31.791 31.700 0.014 0.000 0.785 336 E N -0.262 119.946 120.200 0.013 0.000 2.072 336 E HA -0.140 4.215 4.350 0.007 0.000 0.191 336 E C 1.844 178.452 176.600 0.012 0.000 0.985 336 E CA 1.074 57.482 56.400 0.013 0.000 0.801 336 E CB -0.319 29.388 29.700 0.011 0.000 0.750 336 E HN 0.218 nan 8.360 nan 0.000 0.452 337 K N 0.732 121.139 120.400 0.011 0.000 2.057 337 K HA -0.046 4.279 4.320 0.007 0.000 0.206 337 K C 2.400 179.006 176.600 0.011 0.000 1.050 337 K CA 0.540 56.833 56.287 0.010 0.000 0.935 337 K CB -0.569 31.936 32.500 0.008 0.000 0.715 337 K HN 0.179 nan 8.250 nan 0.000 0.439 338 L N 0.561 121.791 121.223 0.012 0.000 2.131 338 L HA -0.165 4.179 4.340 0.007 0.000 0.210 338 L C 2.378 179.254 176.870 0.009 0.000 1.092 338 L CA 0.441 55.288 54.840 0.012 0.000 0.759 338 L CB -0.379 41.689 42.059 0.014 0.000 0.903 338 L HN 0.058 nan 8.230 nan 0.000 0.435 339 L N -0.105 121.124 121.223 0.011 0.000 2.156 339 L HA -0.167 4.178 4.340 0.007 0.000 0.208 339 L C 2.438 179.316 176.870 0.013 0.000 1.095 339 L CA 1.582 56.429 54.840 0.011 0.000 0.770 339 L CB -0.470 41.600 42.059 0.017 0.000 0.914 339 L HN 0.246 nan 8.230 nan 0.000 0.439 340 E N -0.653 119.554 120.200 0.013 0.000 2.110 340 E HA -0.226 4.129 4.350 0.007 0.000 0.193 340 E C 2.026 178.634 176.600 0.014 0.000 0.988 340 E CA 1.094 57.502 56.400 0.013 0.000 0.804 340 E CB -0.038 29.669 29.700 0.012 0.000 0.745 340 E HN 0.590 nan 8.360 nan 0.000 0.458 341 A N 1.005 123.832 122.820 0.013 0.000 1.897 341 A HA 0.040 4.364 4.320 0.007 0.000 0.215 341 A C 2.337 179.932 177.584 0.017 0.000 1.181 341 A CA 1.415 53.462 52.037 0.015 0.000 0.620 341 A CB -0.534 18.475 19.000 0.015 0.000 0.821 341 A HN 0.383 nan 8.150 nan 0.000 0.443 342 A N 0.400 123.226 122.820 0.010 0.000 1.898 342 A HA -0.166 4.158 4.320 0.007 0.000 0.216 342 A C 1.865 179.459 177.584 0.017 0.000 1.181 342 A CA 1.588 53.629 52.037 0.005 0.000 0.620 342 A CB -0.630 18.360 19.000 -0.016 0.000 0.819 342 A HN 0.510 nan 8.150 nan 0.000 0.442 343 N N 0.429 119.139 118.700 0.017 0.000 2.272 343 N HA -0.155 4.589 4.740 0.007 0.000 0.185 343 N C 1.223 176.749 175.510 0.026 0.000 1.014 343 N CA 1.679 54.742 53.050 0.022 0.000 0.870 343 N CB -0.216 38.283 38.487 0.020 0.000 0.975 343 N HN 0.845 nan 8.380 nan 0.000 0.433 344 K N 0.547 120.963 120.400 0.026 0.000 2.440 344 K HA 0.163 4.488 4.320 0.007 0.000 0.206 344 K C -0.356 176.267 176.600 0.038 0.000 1.025 344 K CA -0.188 56.116 56.287 0.029 0.000 1.135 344 K CB 0.443 32.957 32.500 0.023 0.000 0.856 344 K HN -0.218 nan 8.250 nan 0.000 0.502 345 Q N -0.267 119.561 119.800 0.047 0.000 2.468 345 Q HA -0.166 4.179 4.340 0.007 0.000 0.289 345 Q C 0.275 176.310 176.000 0.058 0.000 1.299 345 Q CA 1.175 57.017 55.803 0.066 0.000 0.838 345 Q CB -2.236 26.549 28.738 0.079 0.000 1.195 345 Q HN 0.699 nan 8.270 nan 0.000 0.456 346 G N 0.094 108.920 108.800 0.043 0.000 2.574 346 G HA2 0.696 4.661 3.960 0.007 0.000 0.248 346 G HA3 0.696 4.661 3.960 0.007 0.000 0.248 346 G C 0.214 175.135 174.900 0.034 0.000 1.422 346 G CA 0.534 45.654 45.100 0.034 0.000 1.051 346 G HN 0.430 nan 8.290 nan 0.000 0.560 347 T N -3.779 110.788 114.554 0.023 0.000 2.812 347 T HA 0.666 5.020 4.350 0.007 0.000 0.294 347 T C -0.868 173.839 174.700 0.012 0.000 1.159 347 T CA -0.117 61.994 62.100 0.019 0.000 1.008 347 T CB 1.392 70.264 68.868 0.007 0.000 1.289 347 T HN 1.653 nan 8.240 nan 0.000 0.514 348 V N -2.133 117.786 119.914 0.009 0.000 2.932 348 V HA 0.851 4.975 4.120 0.007 0.000 0.307 348 V C -3.097 172.990 176.094 -0.011 0.000 1.147 348 V CA -2.618 59.683 62.300 0.002 0.000 0.951 348 V CB 1.845 33.673 31.823 0.009 0.000 1.031 348 V HN 0.967 nan 8.190 nan 0.000 0.426 349 P HA 0.344 nan 4.420 nan 0.000 0.272 349 P C -0.411 176.862 177.300 -0.045 0.000 1.230 349 P CA 0.218 63.296 63.100 -0.037 0.000 0.788 349 P CB 1.564 33.243 31.700 -0.034 0.000 0.949 350 S N 0.423 116.084 115.700 -0.065 0.000 2.603 350 S HA 0.242 4.716 4.470 0.007 0.000 0.274 350 S C 0.774 175.324 174.600 -0.084 0.000 1.168 350 S CA -0.747 57.403 58.200 -0.083 0.000 0.963 350 S CB 1.113 64.240 63.200 -0.122 0.000 1.078 350 S HN 0.488 nan 8.310 nan 0.000 0.477 351 R N 3.020 123.480 120.500 -0.066 0.000 2.237 351 R HA 0.177 4.522 4.340 0.007 0.000 0.219 351 R C 0.272 176.562 176.300 -0.016 0.000 1.080 351 R CA 1.180 57.253 56.100 -0.046 0.000 0.995 351 R CB 0.093 30.365 30.300 -0.046 0.000 0.875 351 R HN 0.428 nan 8.270 nan 0.000 0.462 352 V N 0.363 120.235 119.914 -0.071 0.000 2.841 352 V HA 0.503 4.627 4.120 0.007 0.000 0.310 352 V C -1.362 174.586 176.094 -0.244 0.000 1.090 352 V CA -0.928 61.289 62.300 -0.138 0.000 0.930 352 V CB 2.023 33.771 31.823 -0.126 0.000 1.014 352 V HN 0.179 nan 8.190 nan 0.000 0.425 353 R N 3.933 124.258 120.500 -0.292 0.000 2.725 353 R HA 0.625 4.970 4.340 0.007 0.000 0.277 353 R C -1.962 174.232 176.300 -0.177 0.000 0.987 353 R CA -0.582 55.440 56.100 -0.129 0.000 0.901 353 R CB 2.630 32.823 30.300 -0.178 0.000 1.207 353 R HN 0.701 nan 8.270 nan 0.000 0.463 354 Y N 0.378 120.807 120.300 0.216 0.000 2.549 354 Y HA 0.424 4.979 4.550 0.008 0.000 0.339 354 Y C 0.099 175.979 175.900 -0.034 0.000 1.053 354 Y CA -0.524 57.469 58.100 -0.178 0.000 1.105 354 Y CB 2.237 40.087 38.460 -1.017 0.000 1.258 354 Y HN 0.422 nan 8.280 nan 0.000 0.478 355 Q N 0.790 120.544 119.800 -0.076 0.000 2.482 355 Q HA 0.367 4.712 4.340 0.007 0.000 0.286 355 Q C -2.077 173.886 176.000 -0.061 0.000 1.007 355 Q CA -0.700 55.106 55.803 0.005 0.000 0.801 355 Q CB 1.971 30.561 28.738 -0.247 0.000 1.455 355 Q HN 0.784 nan 8.270 nan 0.000 0.398 359 D N 2.935 123.362 120.400 0.046 0.000 2.411 359 D HA 0.084 4.728 4.640 0.007 0.000 0.225 359 D C 0.671 176.985 176.300 0.024 0.000 1.156 359 D CA 0.031 54.051 54.000 0.032 0.000 0.874 359 D CB 1.059 41.877 40.800 0.031 0.000 1.034 359 D HN 0.513 nan 8.370 nan 0.000 0.502 360 E N 2.475 122.687 120.200 0.020 0.000 2.455 360 E HA -0.185 4.170 4.350 0.007 0.000 0.202 360 E C 0.575 177.182 176.600 0.012 0.000 1.045 360 E CA 0.890 57.299 56.400 0.015 0.000 0.872 360 E CB 0.385 30.092 29.700 0.013 0.000 0.792 360 E HN 0.630 nan 8.360 nan 0.000 0.542 361 E N -1.408 118.799 120.200 0.012 0.000 2.431 361 E HA -0.015 4.340 4.350 0.007 0.000 0.200 361 E C 1.473 178.078 176.600 0.009 0.000 0.995 361 E CA 1.060 57.466 56.400 0.010 0.000 0.915 361 E CB 0.770 30.476 29.700 0.009 0.000 0.930 361 E HN 0.263 nan 8.360 nan 0.000 0.496 362 T N -4.788 109.773 114.554 0.011 0.000 2.993 362 T HA 0.292 4.646 4.350 0.007 0.000 0.260 362 T C 1.539 176.244 174.700 0.009 0.000 0.939 362 T CA 0.494 62.600 62.100 0.009 0.000 0.886 362 T CB 0.994 69.869 68.868 0.012 0.000 1.209 362 T HN 0.169 nan 8.240 nan 0.000 0.518 363 G N 2.174 110.982 108.800 0.012 0.000 2.199 363 G HA2 -0.270 3.695 3.960 0.007 0.000 0.254 363 G HA3 -0.270 3.695 3.960 0.007 0.000 0.254 363 G C 0.231 175.140 174.900 0.015 0.000 0.982 363 G CA 0.044 45.150 45.100 0.010 0.000 0.632 363 G HN 0.743 nan 8.290 nan 0.000 0.529 364 R N -0.155 120.359 120.500 0.023 0.000 2.679 364 R HA 0.559 4.903 4.340 0.007 0.000 0.268 364 R C 0.517 176.857 176.300 0.065 0.000 1.044 364 R CA 0.199 56.319 56.100 0.034 0.000 1.105 364 R CB 0.378 30.700 30.300 0.036 0.000 0.989 364 R HN 0.327 nan 8.270 nan 0.000 0.447 365 L N 1.521 122.802 121.223 0.097 0.000 2.319 365 L HA 0.562 4.906 4.340 0.007 0.000 0.267 365 L C -0.260 176.779 176.870 0.282 0.000 1.011 365 L CA -0.840 54.117 54.840 0.195 0.000 0.818 365 L CB 1.784 43.963 42.059 0.200 0.000 1.316 365 L HN 0.498 nan 8.230 nan 0.000 0.432 366 K N 1.177 121.768 120.400 0.319 0.000 2.513 366 K HA 0.680 5.004 4.320 0.007 0.000 0.251 366 K C -1.250 175.378 176.600 0.047 0.000 0.939 366 K CA -0.546 55.860 56.287 0.199 0.000 0.793 366 K CB 2.104 34.652 32.500 0.081 0.000 1.241 366 K HN 0.684 nan 8.250 nan 0.000 0.431 367 A N 2.936 125.615 122.820 -0.234 0.000 2.409 367 A HA 0.529 4.853 4.320 0.007 0.000 0.262 367 A C -0.371 177.029 177.584 -0.306 0.000 1.113 367 A CA -0.304 51.366 52.037 -0.611 0.000 0.790 367 A CB 0.180 18.691 19.000 -0.816 0.000 1.046 367 A HN 0.607 nan 8.150 nan 0.000 0.496 368 V N 0.105 119.838 119.914 -0.301 0.000 3.012 368 V HA 0.971 5.095 4.120 0.007 0.000 0.307 368 V C 0.053 175.893 176.094 -0.423 0.000 1.166 368 V CA -0.019 62.087 62.300 -0.324 0.000 0.974 368 V CB 1.428 33.030 31.823 -0.368 0.000 1.040 368 V HN 1.437 nan 8.190 nan 0.000 0.428 369 G N 1.194 109.620 108.800 -0.624 0.000 2.600 369 G HA2 0.819 4.783 3.960 0.007 0.000 0.303 369 G HA3 0.819 4.783 3.960 0.007 0.000 0.303 369 G C -2.101 172.165 174.900 -1.058 0.000 1.253 369 G CA -0.883 43.630 45.100 -0.978 0.000 0.974 369 G HN 0.818 nan 8.290 nan 0.000 0.483 370 Y N -1.558 118.460 120.300 -0.469 0.000 2.534 370 Y HA 0.399 4.953 4.550 0.007 0.000 0.345 370 Y C -0.138 175.591 175.900 -0.284 0.000 1.031 370 Y CA -0.900 57.024 58.100 -0.294 0.000 1.022 370 Y CB 1.875 40.293 38.460 -0.069 0.000 1.292 370 Y HN 0.572 nan 8.280 nan 0.000 0.459 371 H N 0.769 119.843 119.070 0.007 0.000 2.668 371 H HA 0.360 4.919 4.556 0.007 0.000 0.303 371 H C 0.058 175.372 175.328 -0.024 0.000 1.074 371 H CA -0.540 55.483 56.048 -0.043 0.000 1.406 371 H CB 1.003 30.741 29.762 -0.039 0.000 1.442 371 H HN 0.689 nan 8.280 nan 0.000 0.482 372 T N 0.587 115.178 114.554 0.061 0.000 2.899 372 T HA 0.341 4.695 4.350 0.007 0.000 0.284 372 T C 0.535 175.224 174.700 -0.018 0.000 1.004 372 T CA -0.889 61.201 62.100 -0.017 0.000 1.043 372 T CB 1.885 70.703 68.868 -0.083 0.000 1.013 372 T HN 0.459 nan 8.240 nan 0.000 0.518 376 S N -0.235 115.447 115.700 -0.031 0.000 2.351 376 S HA 0.059 4.533 4.470 0.007 0.000 0.220 376 S C 1.755 176.331 174.600 -0.040 0.000 1.035 376 S CA 3.050 61.229 58.200 -0.035 0.000 1.031 376 S CB -0.623 62.551 63.200 -0.043 0.000 0.928 376 S HN 1.161 nan 8.310 nan 0.000 0.433 377 G N 0.169 108.940 108.800 -0.048 0.000 2.184 377 G HA2 -0.194 3.770 3.960 0.007 0.000 0.206 377 G HA3 -0.194 3.770 3.960 0.007 0.000 0.206 377 G C 0.701 175.559 174.900 -0.071 0.000 0.995 377 G CA 0.334 45.404 45.100 -0.049 0.000 0.651 377 G HN 0.545 nan 8.290 nan 0.000 0.511 378 R N 1.054 121.498 120.500 -0.093 0.000 2.449 378 R HA 0.178 4.523 4.340 0.007 0.000 0.262 378 R C 1.482 177.668 176.300 -0.189 0.000 1.006 378 R CA 0.657 56.669 56.100 -0.148 0.000 1.104 378 R CB -0.018 30.182 30.300 -0.167 0.000 1.206 378 R HN 0.486 nan 8.270 nan 0.000 0.538 379 D N -1.043 119.278 120.400 -0.132 0.000 2.349 379 D HA -0.049 4.595 4.640 0.007 0.000 0.214 379 D C -0.186 176.048 176.300 -0.109 0.000 1.063 379 D CA 0.015 53.940 54.000 -0.125 0.000 0.847 379 D CB 0.385 41.133 40.800 -0.085 0.000 0.933 379 D HN -0.015 nan 8.370 nan 0.000 0.513 380 Q N 0.781 120.522 119.800 -0.100 0.000 2.288 380 Q HA 0.381 4.725 4.340 0.007 0.000 0.254 380 Q C -0.438 175.521 176.000 -0.068 0.000 0.932 380 Q CA -0.486 55.277 55.803 -0.067 0.000 0.902 380 Q CB 2.588 31.297 28.738 -0.048 0.000 1.203 380 Q HN 0.004 nan 8.270 nan 0.000 0.415 381 V N 3.405 123.304 119.914 -0.024 0.000 2.495 381 V HA 0.370 4.494 4.120 0.007 0.000 0.298 381 V C 0.130 176.241 176.094 0.029 0.000 1.031 381 V CA -0.835 61.475 62.300 0.017 0.000 0.871 381 V CB 1.862 33.749 31.823 0.106 0.000 0.988 381 V HN 0.660 nan 8.190 nan 0.000 0.432 382 R N 2.657 123.162 120.500 0.010 0.000 2.489 382 R HA 0.433 4.778 4.340 0.007 0.000 0.287 382 R C -0.818 175.537 176.300 0.090 0.000 1.053 382 R CA -0.189 55.940 56.100 0.048 0.000 1.036 382 R CB 0.770 31.102 30.300 0.054 0.000 0.966 382 R HN 0.506 nan 8.270 nan 0.000 0.432 383 V N 4.746 124.700 119.914 0.066 0.000 2.435 383 V HA 0.457 4.582 4.120 0.007 0.000 0.290 383 V C 0.103 176.193 176.094 -0.007 0.000 1.030 383 V CA -0.752 61.566 62.300 0.030 0.000 0.881 383 V CB 1.433 33.268 31.823 0.021 0.000 0.983 383 V HN 0.659 nan 8.190 nan 0.000 0.445 384 R N 3.174 123.608 120.500 -0.111 0.000 2.673 384 R HA 0.555 4.899 4.340 0.007 0.000 0.281 384 R C -1.312 174.864 176.300 -0.207 0.000 0.991 384 R CA -0.967 55.026 56.100 -0.177 0.000 0.896 384 R CB 2.494 32.524 30.300 -0.450 0.000 1.201 384 R HN 0.593 nan 8.270 nan 0.000 0.457 385 L N 2.911 124.071 121.223 -0.105 0.000 2.290 385 L HA 0.381 4.725 4.340 0.007 0.000 0.284 385 L C -0.561 176.251 176.870 -0.096 0.000 1.078 385 L CA -0.141 54.639 54.840 -0.101 0.000 0.815 385 L CB 0.641 42.685 42.059 -0.026 0.000 1.162 385 L HN 0.497 nan 8.230 nan 0.000 0.435 386 L N 5.178 126.278 121.223 -0.205 0.000 2.417 386 L HA 0.315 4.659 4.340 0.007 0.000 0.268 386 L C 0.263 177.142 176.870 0.015 0.000 1.158 386 L CA -0.189 54.557 54.840 -0.157 0.000 0.819 386 L CB 0.478 42.242 42.059 -0.493 0.000 1.112 386 L HN 0.606 nan 8.230 nan 0.000 0.458 387 K N 1.395 121.854 120.400 0.098 0.000 2.164 387 K HA 0.310 4.635 4.320 0.007 0.000 0.258 387 K C -0.774 175.902 176.600 0.127 0.000 0.951 387 K CA -0.904 55.451 56.287 0.113 0.000 0.844 387 K CB 1.251 33.789 32.500 0.063 0.000 1.099 387 K HN 0.382 nan 8.250 nan 0.000 0.435 388 H N 2.305 121.342 119.070 -0.055 0.000 2.668 388 H HA 0.070 4.630 4.556 0.007 0.000 0.303 388 H C -1.028 173.969 175.328 -0.551 0.000 1.074 388 H CA -0.095 55.685 56.048 -0.447 0.000 1.406 388 H CB 0.715 30.054 29.762 -0.704 0.000 1.442 388 H HN 0.501 nan 8.280 nan 0.000 0.482 389 D N 5.569 125.882 120.400 -0.146 0.000 2.493 389 D HA 0.016 4.660 4.640 0.007 0.000 0.235 389 D C 0.655 176.890 176.300 -0.108 0.000 1.117 389 D CA -0.414 53.531 54.000 -0.093 0.000 0.930 389 D CB -0.243 40.565 40.800 0.013 0.000 1.010 389 D HN 0.422 nan 8.370 nan 0.000 0.514 390 F N 2.130 122.095 119.950 0.025 0.000 2.126 390 F HA -0.053 4.478 4.527 0.006 0.000 0.299 390 F C -0.429 175.371 175.800 0.000 0.000 1.096 390 F CA 0.721 58.689 58.000 -0.054 0.000 1.255 390 F CB -1.309 37.597 39.000 -0.156 0.000 0.997 390 F HN 0.366 nan 8.300 nan 0.000 0.479 391 P HA -0.151 nan 4.420 nan 0.000 0.217 391 P C 0.717 178.067 177.300 0.083 0.000 1.148 391 P CA 1.471 64.636 63.100 0.109 0.000 0.828 391 P CB 0.022 31.774 31.700 0.087 0.000 0.783 392 N N -1.814 116.930 118.700 0.074 0.000 2.205 392 N HA 0.056 4.800 4.740 0.007 0.000 0.201 392 N C -0.300 175.242 175.510 0.055 0.000 1.128 392 N CA 0.059 53.142 53.050 0.055 0.000 0.867 392 N CB -0.290 38.224 38.487 0.046 0.000 0.996 392 N HN 0.014 nan 8.380 nan 0.000 0.503 393 N N 1.530 120.278 118.700 0.079 0.000 2.714 393 N HA -0.195 4.550 4.740 0.007 0.000 0.253 393 N C -0.685 174.849 175.510 0.040 0.000 1.024 393 N CA 0.963 54.074 53.050 0.101 0.000 0.726 393 N CB -0.675 37.875 38.487 0.103 0.000 0.908 393 N HN 0.496 nan 8.380 nan 0.000 0.542 394 R N -0.636 119.837 120.500 -0.044 0.000 2.752 394 R HA 0.441 4.786 4.340 0.007 0.000 0.271 394 R C -1.283 174.846 176.300 -0.285 0.000 1.026 394 R CA -0.675 55.373 56.100 -0.088 0.000 0.901 394 R CB 0.955 31.262 30.300 0.011 0.000 1.243 394 R HN 0.008 nan 8.270 nan 0.000 0.463 395 Y N 0.948 121.230 120.300 -0.029 0.000 2.377 395 Y HA 0.340 4.894 4.550 0.007 0.000 0.339 395 Y C 0.049 175.951 175.900 0.002 0.000 1.011 395 Y CA -0.482 57.567 58.100 -0.085 0.000 1.093 395 Y CB 1.927 40.348 38.460 -0.064 0.000 1.201 395 Y HN 0.527 nan 8.280 nan 0.000 0.455 396 E N 2.235 122.539 120.200 0.173 0.000 2.383 396 E HA 0.580 4.935 4.350 0.007 0.000 0.275 396 E C -2.049 174.708 176.600 0.263 0.000 0.918 396 E CA -1.032 55.480 56.400 0.186 0.000 0.764 396 E CB 2.807 32.633 29.700 0.211 0.000 1.252 396 E HN 0.363 nan 8.360 nan 0.000 0.449 397 F N 1.514 121.499 119.950 0.059 0.000 2.547 397 F HA 0.565 5.097 4.527 0.008 0.000 0.316 397 F C -2.074 173.783 175.800 0.096 0.000 1.121 397 F CA -1.191 56.833 58.000 0.040 0.000 0.911 397 F CB 1.254 40.158 39.000 -0.161 0.000 1.179 397 F HN 0.518 nan 8.300 nan 0.000 0.443 398 W N 5.644 126.439 121.300 -0.842 0.000 2.376 398 W HA 0.479 5.143 4.660 0.006 0.000 0.312 398 W C -0.030 175.789 176.519 -1.166 0.000 1.060 398 W CA -0.669 56.205 57.345 -0.786 0.000 1.221 398 W CB 1.078 30.326 29.460 -0.355 0.000 1.281 398 W HN 0.545 nan 8.180 nan 0.000 0.456 399 E N 1.490 121.199 120.200 -0.818 0.000 2.391 399 E HA 0.028 4.382 4.350 0.007 0.000 0.255 399 E C 0.048 176.576 176.600 -0.120 0.000 1.187 399 E CA -0.450 55.671 56.400 -0.466 0.000 0.941 399 E CB 0.648 30.251 29.700 -0.163 0.000 1.010 399 E HN 0.195 nan 8.360 nan 0.000 0.458 400 E N 0.227 120.444 120.200 0.029 0.000 2.415 400 E HA 0.036 4.390 4.350 0.007 0.000 0.260 400 E C 0.646 177.275 176.600 0.049 0.000 1.016 400 E CA 0.675 57.113 56.400 0.063 0.000 0.924 400 E CB 0.689 30.450 29.700 0.101 0.000 0.961 400 E HN 0.825 nan 8.360 nan 0.000 0.459 401 G N 2.452 111.284 108.800 0.054 0.000 2.162 401 G HA2 -0.300 3.664 3.960 0.007 0.000 0.260 401 G HA3 -0.300 3.664 3.960 0.007 0.000 0.260 401 G C 0.483 175.413 174.900 0.050 0.000 0.976 401 G CA 0.226 45.357 45.100 0.051 0.000 0.655 401 G HN 0.767 nan 8.290 nan 0.000 0.533 402 A N 0.003 122.857 122.820 0.057 0.000 2.371 402 A HA 0.714 5.039 4.320 0.007 0.000 0.257 402 A C 1.444 179.087 177.584 0.100 0.000 1.089 402 A CA 1.170 53.211 52.037 0.006 0.000 0.794 402 A CB 0.442 19.369 19.000 -0.122 0.000 1.029 402 A HN 1.376 nan 8.150 nan 0.000 0.488 403 T N -0.917 113.631 114.554 -0.010 0.000 3.105 403 T HA 0.512 4.866 4.350 0.007 0.000 0.253 403 T C 0.574 175.215 174.700 -0.100 0.000 1.047 403 T CA 0.340 62.478 62.100 0.063 0.000 0.944 403 T CB -0.159 68.721 68.868 0.019 0.000 1.016 403 T HN 1.515 nan 8.240 nan 0.000 0.544 404 G N 1.781 110.220 108.800 -0.602 0.000 2.646 404 G HA2 0.586 4.550 3.960 0.007 0.000 0.291 404 G HA3 0.586 4.550 3.960 0.007 0.000 0.291 404 G C -3.359 170.496 174.900 -1.742 0.000 1.445 404 G CA -1.420 43.008 45.100 -1.121 0.000 0.814 404 G HN -0.063 nan 8.290 nan 0.000 0.495 405 P HA 0.126 nan 4.420 nan 0.000 0.266 405 P C 0.450 177.306 177.300 -0.740 0.000 1.195 405 P CA 0.258 62.535 63.100 -1.371 0.000 0.768 405 P CB 1.370 32.710 31.700 -0.601 0.000 0.838 406 T N 2.154 116.352 114.554 -0.594 0.000 3.021 406 T HA 0.213 4.567 4.350 0.007 0.000 0.245 406 T C 0.990 175.570 174.700 -0.201 0.000 1.028 406 T CA 0.690 62.577 62.100 -0.355 0.000 1.139 406 T CB 0.056 68.716 68.868 -0.347 0.000 0.884 406 T HN 0.366 nan 8.240 nan 0.000 0.457 407 I N 1.493 121.988 120.570 -0.125 0.000 2.545 407 I HA 0.478 4.653 4.170 0.007 0.000 0.292 407 I C -1.231 174.880 176.117 -0.009 0.000 1.040 407 I CA -0.933 60.341 61.300 -0.043 0.000 1.068 407 I CB 2.475 40.508 38.000 0.055 0.000 1.251 407 I HN -0.001 nan 8.210 nan 0.000 0.424 408 L N 5.020 126.232 121.223 -0.019 0.000 2.341 408 L HA 0.580 4.925 4.340 0.007 0.000 0.267 408 L C -1.355 175.594 176.870 0.132 0.000 1.009 408 L CA -0.583 54.283 54.840 0.043 0.000 0.819 408 L CB 2.800 44.849 42.059 -0.017 0.000 1.323 408 L HN 0.602 nan 8.230 nan 0.000 0.425 409 W N 2.123 123.419 121.300 -0.008 0.000 2.934 409 W HA 0.409 5.069 4.660 0.001 0.000 0.333 409 W C -1.575 174.979 176.519 0.058 0.000 1.035 409 W CA -0.444 56.904 57.345 0.005 0.000 1.256 409 W CB 1.981 31.460 29.460 0.031 0.000 1.306 409 W HN 0.365 nan 8.180 nan 0.000 0.430 410 T N 7.493 122.005 114.554 -0.071 0.000 2.758 410 T HA 0.211 4.565 4.350 0.007 0.000 0.285 410 T C -1.318 173.357 174.700 -0.042 0.000 0.981 410 T CA -1.115 60.992 62.100 0.012 0.000 0.965 410 T CB 1.808 70.653 68.868 -0.039 0.000 0.927 410 T HN 0.210 nan 8.240 nan 0.000 0.448 411 P HA -0.016 nan 4.420 nan 0.000 0.242 411 P C 0.342 177.756 177.300 0.190 0.000 1.198 411 P CA 0.626 63.931 63.100 0.342 0.000 0.756 411 P CB 0.414 32.493 31.700 0.632 0.000 0.911 412 D N -0.473 119.970 120.400 0.072 0.000 2.271 412 D HA -0.028 4.617 4.640 0.007 0.000 0.206 412 D C 1.352 177.645 176.300 -0.012 0.000 0.967 412 D CA 0.669 54.694 54.000 0.042 0.000 0.867 412 D CB 0.100 40.917 40.800 0.029 0.000 0.960 412 D HN 0.165 nan 8.370 nan 0.000 0.509 413 N N 0.587 119.234 118.700 -0.088 0.000 2.255 413 N HA 0.035 4.779 4.740 0.007 0.000 0.192 413 N C -1.069 174.365 175.510 -0.128 0.000 1.049 413 N CA 0.836 53.810 53.050 -0.127 0.000 0.886 413 N CB -0.927 37.439 38.487 -0.203 0.000 1.064 413 N HN 0.242 nan 8.380 nan 0.000 0.457 414 P HA 0.595 nan 4.420 nan 0.000 0.339 414 P C -0.326 176.491 177.300 -0.804 0.000 1.267 414 P CA -0.365 62.387 63.100 -0.579 0.000 0.801 414 P CB 0.969 32.281 31.700 -0.646 0.000 1.860 415 G N -0.982 106.831 108.800 -1.645 0.000 2.392 415 G HA2 0.071 4.035 3.960 0.007 0.000 0.677 415 G HA3 0.071 4.035 3.960 0.007 0.000 0.677 415 G C -1.166 173.220 174.900 -0.857 0.000 1.334 415 G CA -0.790 43.585 45.100 -1.209 0.000 0.961 415 G HN 0.414 nan 8.290 nan 0.000 0.616 416 I N 1.406 121.812 120.570 -0.273 0.000 2.471 416 I HA 0.347 4.521 4.170 0.007 0.000 0.286 416 I C 0.653 176.593 176.117 -0.295 0.000 1.079 416 I CA 0.505 61.747 61.300 -0.096 0.000 1.398 416 I CB 0.665 38.666 38.000 0.001 0.000 1.403 416 I HN 0.568 nan 8.210 nan 0.000 0.530 417 E N 5.770 125.800 120.200 -0.284 0.000 2.340 417 E HA 0.609 4.964 4.350 0.007 0.000 0.273 417 E C -1.535 174.905 176.600 -0.265 0.000 0.891 417 E CA -0.873 55.353 56.400 -0.290 0.000 0.757 417 E CB 2.966 32.561 29.700 -0.174 0.000 1.231 417 E HN 0.213 nan 8.360 nan 0.000 0.439 418 L N 2.560 123.635 121.223 -0.247 0.000 2.381 418 L HA 0.359 4.704 4.340 0.007 0.000 0.268 418 L C -1.704 175.085 176.870 -0.135 0.000 0.997 418 L CA -1.504 53.225 54.840 -0.184 0.000 0.818 418 L CB 1.607 43.560 42.059 -0.177 0.000 1.310 418 L HN 0.431 nan 8.230 nan 0.000 0.416 419 P HA -0.024 nan 4.420 nan 0.000 0.230 419 P C 0.203 177.440 177.300 -0.105 0.000 1.158 419 P CA 0.503 63.530 63.100 -0.120 0.000 0.769 419 P CB -0.042 31.570 31.700 -0.147 0.000 0.807 420 T N -2.814 111.676 114.554 -0.107 0.000 2.910 420 T HA 0.312 4.667 4.350 0.007 0.000 0.279 420 T C -0.032 174.623 174.700 -0.076 0.000 0.989 420 T CA -0.580 61.467 62.100 -0.089 0.000 0.968 420 T CB 1.209 70.023 68.868 -0.090 0.000 1.135 420 T HN -0.301 nan 8.240 nan 0.000 0.562 421 D N 1.014 121.371 120.400 -0.071 0.000 2.894 421 D HA 0.223 4.867 4.640 0.007 0.000 0.248 421 D C 0.362 176.607 176.300 -0.092 0.000 1.291 421 D CA -0.329 53.627 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 -2.511 111.988 114.554 -0.090 0.000 2.928 422 T HA 0.722 5.076 4.350 0.007 0.000 0.284 422 T C 0.510 175.096 174.700 -0.190 0.000 1.008 422 T CA -0.894 61.129 62.100 -0.129 0.000 1.057 422 T CB 1.769 70.584 68.868 -0.089 0.000 1.018 422 T HN 0.081 nan 8.240 nan 0.000 0.493 423 A N 2.693 125.261 122.820 -0.419 0.000 2.386 423 A HA 0.571 4.896 4.320 0.007 0.000 0.248 423 A C 0.343 177.549 177.584 -0.630 0.000 1.082 423 A CA -0.544 51.000 52.037 -0.822 0.000 0.789 423 A CB -0.141 17.862 19.000 -1.662 0.000 1.025 423 A HN 1.243 nan 8.150 nan 0.000 0.490 424 H N -0.501 118.249 119.070 -0.534 0.000 3.085 424 H HA 0.648 5.208 4.556 0.006 0.000 0.356 424 H C -0.553 174.755 175.328 -0.034 0.000 1.178 424 H CA -0.231 55.712 56.048 -0.175 0.000 1.214 424 H CB 1.023 30.705 29.762 -0.134 0.000 1.881 424 H HN 0.937 nan 8.280 nan 0.000 0.538 425 G N 1.582 110.220 108.800 -0.269 0.000 2.533 425 G HA2 0.568 4.532 3.960 0.007 0.000 0.304 425 G HA3 0.568 4.532 3.960 0.007 0.000 0.304 425 G C -1.172 173.566 174.900 -0.270 0.000 1.263 425 G CA -0.822 44.031 45.100 -0.412 0.000 0.964 425 G HN 0.877 nan 8.290 nan 0.000 0.479 426 E N -0.127 120.104 120.200 0.051 0.000 2.401 426 E HA 0.603 4.957 4.350 0.007 0.000 0.280 426 E C -1.798 174.930 176.600 0.214 0.000 1.039 426 E CA -1.093 55.412 56.400 0.174 0.000 0.814 426 E CB 2.269 32.079 29.700 0.183 0.000 1.275 426 E HN 0.387 nan 8.360 nan 0.000 0.448 427 Q N 0.441 120.395 119.800 0.257 0.000 2.403 427 Q HA 0.433 4.778 4.340 0.007 0.000 0.267 427 Q C -2.958 173.166 176.000 0.207 0.000 0.991 427 Q CA -1.427 54.498 55.803 0.203 0.000 0.906 427 Q CB 2.539 31.375 28.738 0.163 0.000 1.422 427 Q HN 0.312 nan 8.270 nan 0.000 0.400 428 P HA 0.049 nan 4.420 nan 0.000 0.269 428 P C -0.802 176.570 177.300 0.119 0.000 1.209 428 P CA -0.225 62.958 63.100 0.139 0.000 0.776 428 P CB 0.610 32.380 31.700 0.116 0.000 0.876 429 V N 4.371 124.351 119.914 0.109 0.000 2.775 429 V HA 0.068 4.193 4.120 0.007 0.000 0.299 429 V C 0.912 177.039 176.094 0.055 0.000 1.062 429 V CA -0.189 62.161 62.300 0.083 0.000 1.063 429 V CB 0.284 32.155 31.823 0.080 0.000 0.994 429 V HN 0.384 nan 8.190 nan 0.000 0.483 430 I N 5.472 126.065 120.570 0.039 0.000 2.517 430 I HA 0.157 4.332 4.170 0.007 0.000 0.285 430 I C -2.056 174.075 176.117 0.023 0.000 1.106 430 I CA -1.371 59.946 61.300 0.028 0.000 1.402 430 I CB 0.670 38.681 38.000 0.018 0.000 1.399 430 I HN 0.452 nan 8.210 nan 0.000 0.535 431 P HA -0.015 nan 4.420 nan 0.000 0.263 431 P C -0.008 177.299 177.300 0.012 0.000 1.195 431 P CA 0.284 63.394 63.100 0.016 0.000 0.762 431 P CB 0.407 32.116 31.700 0.014 0.000 0.799 432 S N 0.407 116.113 115.700 0.011 0.000 3.477 432 S HA -0.141 4.333 4.470 0.007 0.000 0.371 432 S C 0.591 175.194 174.600 0.005 0.000 0.965 432 S CA 0.765 58.970 58.200 0.007 0.000 1.239 432 S CB -1.389 61.814 63.200 0.006 0.000 0.918 432 S HN 0.768 nan 8.310 nan 0.000 0.498 433 A N 1.139 123.962 122.820 0.005 0.000 2.252 433 A HA 0.749 5.073 4.320 0.007 0.000 0.305 433 A C 0.633 178.216 177.584 -0.002 0.000 1.097 433 A CA -0.688 51.350 52.037 0.001 0.000 0.849 433 A CB 0.367 19.368 19.000 0.002 0.000 1.142 433 A HN 0.420 nan 8.150 nan 0.000 0.499 434 I N 1.158 121.725 120.570 -0.006 0.000 2.683 434 I HA 0.100 4.275 4.170 0.007 0.000 0.286 434 I C -2.072 174.038 176.117 -0.012 0.000 1.175 434 I CA -1.675 59.620 61.300 -0.009 0.000 1.429 434 I CB 0.072 38.065 38.000 -0.012 0.000 1.371 434 I HN 0.287 nan 8.210 nan 0.000 0.569 435 P HA 0.090 nan 4.420 nan 0.000 0.256 435 P C 0.798 178.085 177.300 -0.021 0.000 1.173 435 P CA 0.807 63.899 63.100 -0.014 0.000 0.768 435 P CB 0.299 31.992 31.700 -0.012 0.000 0.758 436 G N 2.698 111.483 108.800 -0.026 0.000 2.231 436 G HA2 -0.201 3.764 3.960 0.007 0.000 0.206 436 G HA3 -0.201 3.764 3.960 0.007 0.000 0.206 436 G C 0.391 175.268 174.900 -0.038 0.000 0.996 436 G CA -0.180 44.899 45.100 -0.036 0.000 0.645 436 G HN 0.481 nan 8.290 nan 0.000 0.498 437 L N 1.483 122.689 121.223 -0.029 0.000 3.069 437 L HA 0.293 4.637 4.340 0.007 0.000 0.271 437 L C 2.156 179.014 176.870 -0.019 0.000 1.201 437 L CA 0.505 55.330 54.840 -0.025 0.000 1.015 437 L CB 0.380 42.427 42.059 -0.020 0.000 1.371 437 L HN 0.352 nan 8.230 nan 0.000 0.574 438 E N 1.549 121.737 120.200 -0.021 0.000 2.347 438 E HA -0.057 4.297 4.350 0.007 0.000 0.196 438 E C 0.658 177.250 176.600 -0.014 0.000 1.008 438 E CA 0.598 56.993 56.400 -0.010 0.000 0.852 438 E CB 0.255 29.954 29.700 -0.001 0.000 0.783 438 E HN 0.472 nan 8.360 nan 0.000 0.505 439 I N 4.392 124.932 120.570 -0.049 0.000 2.307 439 I HA 0.229 4.404 4.170 0.007 0.000 0.289 439 I C -2.103 174.000 176.117 -0.024 0.000 1.021 439 I CA -2.369 58.883 61.300 -0.079 0.000 1.224 439 I CB 1.404 39.246 38.000 -0.264 0.000 1.376 439 I HN -0.109 nan 8.210 nan 0.000 0.470 440 P HA 0.180 nan 4.420 nan 0.000 0.274 440 P C -0.363 176.974 177.300 0.061 0.000 1.231 440 P CA -0.250 62.871 63.100 0.034 0.000 0.790 440 P CB 1.098 32.819 31.700 0.036 0.000 0.951 444 D N 1.429 121.820 120.400 -0.015 0.000 2.837 444 D HA -0.139 4.505 4.640 0.007 0.000 0.230 444 D C -1.334 174.947 176.300 -0.030 0.000 1.152 444 D CA 1.206 55.197 54.000 -0.016 0.000 0.736 444 D CB -0.617 40.179 40.800 -0.007 0.000 1.084 444 D HN 0.178 nan 8.370 nan 0.000 0.429 445 V N 0.905 120.797 119.914 -0.036 0.000 2.409 445 V HA 0.389 4.514 4.120 0.007 0.000 0.290 445 V C 0.436 176.512 176.094 -0.031 0.000 1.017 445 V CA -0.623 61.648 62.300 -0.049 0.000 0.841 445 V CB 1.681 33.456 31.823 -0.080 0.000 1.003 445 V HN 0.227 nan 8.190 nan 0.000 0.426 446 S N 5.350 121.007 115.700 -0.073 0.000 2.549 446 S HA 0.449 4.923 4.470 0.007 0.000 0.283 446 S C -0.197 174.290 174.600 -0.188 0.000 1.320 446 S CA -0.212 57.925 58.200 -0.105 0.000 1.058 446 S CB 0.100 63.239 63.200 -0.102 0.000 0.882 446 S HN 0.529 nan 8.310 nan 0.000 0.498 447 I N 5.853 126.290 120.570 -0.221 0.000 2.307 447 I HA 0.267 4.441 4.170 0.007 0.000 0.289 447 I C -0.221 175.698 176.117 -0.330 0.000 1.021 447 I CA -0.462 60.611 61.300 -0.379 0.000 1.224 447 I CB 0.947 38.675 38.000 -0.452 0.000 1.376 447 I HN 0.471 nan 8.210 nan 0.000 0.470 448 L N 5.734 126.713 121.223 -0.406 0.000 2.371 448 L HA 0.415 4.759 4.340 0.007 0.000 0.272 448 L C 0.902 177.703 176.870 -0.116 0.000 1.124 448 L CA -0.346 54.353 54.840 -0.236 0.000 0.816 448 L CB 1.063 42.981 42.059 -0.234 0.000 1.129 448 L HN 0.658 nan 8.230 nan 0.000 0.448 449 A N 1.918 124.719 122.820 -0.031 0.000 3.181 449 A HA 0.324 4.649 4.320 0.007 0.000 0.293 449 A C 0.272 177.891 177.584 0.058 0.000 1.346 449 A CA -0.221 51.832 52.037 0.027 0.000 1.018 449 A CB -0.155 18.858 19.000 0.023 0.000 1.093 449 A HN 0.696 nan 8.150 nan 0.000 0.629 450 T N 0.705 115.323 114.554 0.107 0.000 2.936 450 T HA 0.583 4.937 4.350 0.007 0.000 0.282 450 T C -1.868 172.890 174.700 0.096 0.000 1.003 450 T CA -1.512 60.649 62.100 0.102 0.000 1.005 450 T CB 0.513 69.459 68.868 0.131 0.000 1.097 450 T HN 0.399 nan 8.240 nan 0.000 0.532 454 D N 0.748 121.158 120.400 0.017 0.000 2.414 454 D HA 0.001 4.645 4.640 0.007 0.000 0.242 454 D C 1.130 177.517 176.300 0.145 0.000 1.129 454 D CA 0.021 54.053 54.000 0.053 0.000 0.885 454 D CB 1.155 41.970 40.800 0.025 0.000 1.198 454 D HN 0.479 nan 8.370 nan 0.000 0.437 455 E N 2.084 122.362 120.200 0.131 0.000 2.187 455 E HA -0.242 4.112 4.350 0.007 0.000 0.199 455 E C 1.190 177.897 176.600 0.179 0.000 1.004 455 E CA 1.584 58.086 56.400 0.169 0.000 0.813 455 E CB 0.101 29.834 29.700 0.055 0.000 0.736 455 E HN 0.276 nan 8.360 nan 0.000 0.468 456 K N 0.322 120.785 120.400 0.105 0.000 2.211 456 K HA -0.112 4.212 4.320 0.007 0.000 0.204 456 K C 1.083 177.723 176.600 0.068 0.000 1.047 456 K CA 1.443 57.775 56.287 0.076 0.000 0.935 456 K CB 0.052 32.580 32.500 0.046 0.000 0.728 456 K HN 0.191 nan 8.250 nan 0.000 0.452 457 D N -0.789 119.636 120.400 0.042 0.000 2.339 457 D HA 0.038 4.682 4.640 0.007 0.000 0.217 457 D C -0.489 175.712 176.300 -0.165 0.000 1.050 457 D CA 0.348 54.306 54.000 -0.069 0.000 0.856 457 D CB 0.227 40.931 40.800 -0.160 0.000 0.922 457 D HN 0.050 nan 8.370 nan 0.000 0.518 458 F N 0.462 120.432 119.950 0.034 0.000 2.469 458 F HA 0.381 4.912 4.527 0.007 0.000 0.332 458 F C 0.988 176.813 175.800 0.042 0.000 1.103 458 F CA -0.874 57.157 58.000 0.052 0.000 0.979 458 F CB 1.845 40.853 39.000 0.013 0.000 1.137 458 F HN -0.419 nan 8.300 nan 0.000 0.463 459 R N 3.153 123.811 120.500 0.262 0.000 2.754 459 R HA 0.192 4.537 4.340 0.007 0.000 0.255 459 R C -1.908 174.450 176.300 0.098 0.000 1.723 459 R CA -0.426 55.754 56.100 0.133 0.000 1.596 459 R CB -0.116 30.296 30.300 0.187 0.000 1.424 459 R HN 0.767 nan 8.270 nan 0.000 0.662 460 D N 0.305 120.665 120.400 -0.067 0.000 2.423 460 D HA 0.384 5.029 4.640 0.007 0.000 0.235 460 D C -0.703 175.327 176.300 -0.450 0.000 1.011 460 D CA -0.423 53.514 54.000 -0.105 0.000 0.963 460 D CB 1.181 42.041 40.800 0.101 0.000 1.349 460 D HN 0.126 nan 8.370 nan 0.000 0.508 461 Y N -1.531 118.709 120.300 -0.101 0.000 2.656 461 Y HA 0.468 5.022 4.550 0.007 0.000 0.334 461 Y C -0.664 175.186 175.900 -0.083 0.000 1.179 461 Y CA -1.083 56.960 58.100 -0.095 0.000 1.050 461 Y CB 2.050 40.371 38.460 -0.232 0.000 1.308 461 Y HN 0.228 nan 8.280 nan 0.000 0.456 462 I N 3.362 124.018 120.570 0.144 0.000 2.382 462 I HA 0.350 4.525 4.170 0.007 0.000 0.286 462 I C -1.198 174.891 176.117 -0.048 0.000 1.002 462 I CA -0.492 60.875 61.300 0.113 0.000 1.135 462 I CB 0.978 39.063 38.000 0.142 0.000 1.288 462 I HN 0.299 nan 8.210 nan 0.000 0.448 463 L N 7.280 128.422 121.223 -0.134 0.000 2.264 463 L HA 0.512 4.856 4.340 0.007 0.000 0.289 463 L C -0.411 176.276 176.870 -0.305 0.000 1.044 463 L CA -0.782 53.869 54.840 -0.316 0.000 0.807 463 L CB 1.556 43.356 42.059 -0.432 0.000 1.192 463 L HN 0.247 nan 8.230 nan 0.000 0.425 464 V N 3.540 123.276 119.914 -0.297 0.000 2.483 464 V HA 0.380 4.505 4.120 0.007 0.000 0.295 464 V C -0.055 175.845 176.094 -0.323 0.000 1.035 464 V CA -0.432 61.750 62.300 -0.197 0.000 0.896 464 V CB 1.667 33.438 31.823 -0.087 0.000 0.986 464 V HN 0.361 nan 8.190 nan 0.000 0.447 465 F N 6.333 126.154 119.950 -0.217 0.000 2.371 465 F HA 0.357 4.892 4.527 0.013 0.000 0.329 465 F C -0.628 175.113 175.800 -0.098 0.000 1.107 465 F CA -1.494 56.348 58.000 -0.263 0.000 1.137 465 F CB 0.866 39.642 39.000 -0.373 0.000 1.214 465 F HN 0.384 nan 8.300 nan 0.000 0.536 466 P HA -0.254 nan 4.420 nan 0.000 0.208 466 P C 0.358 177.750 177.300 0.153 0.000 1.180 466 P CA 2.065 65.272 63.100 0.178 0.000 0.935 466 P CB -0.061 31.814 31.700 0.293 0.000 0.785 467 E N -1.145 119.162 120.200 0.179 0.000 2.370 467 E HA 0.132 4.486 4.350 0.007 0.000 0.194 467 E C 0.065 176.704 176.600 0.065 0.000 1.057 467 E CA -0.440 56.030 56.400 0.116 0.000 1.011 467 E CB -1.167 28.609 29.700 0.126 0.000 1.132 467 E HN 0.171 nan 8.360 nan 0.000 0.450 468 N N -0.398 118.343 118.700 0.070 0.000 2.747 468 N HA -0.274 4.470 4.740 0.007 0.000 0.249 468 N C 0.883 176.319 175.510 -0.123 0.000 1.107 468 N CA 0.269 53.321 53.050 0.004 0.000 0.707 468 N CB -0.782 37.699 38.487 -0.010 0.000 1.054 468 N HN 0.501 nan 8.380 nan 0.000 0.555 469 A N -0.713 122.026 122.820 -0.135 0.000 2.076 469 A HA 0.029 4.353 4.320 0.007 0.000 0.220 469 A C 0.480 177.514 177.584 -0.916 0.000 1.160 469 A CA 1.300 53.119 52.037 -0.364 0.000 0.653 469 A CB -0.005 18.931 19.000 -0.106 0.000 0.801 469 A HN 0.370 nan 8.150 nan 0.000 0.455 470 F N -1.532 117.969 119.950 -0.748 0.000 2.613 470 F HA 0.459 4.990 4.527 0.007 0.000 0.310 470 F C -2.474 172.960 175.800 -0.609 0.000 1.085 470 F CA -2.493 54.929 58.000 -0.964 0.000 0.945 470 F CB 1.892 39.615 39.000 -2.129 0.000 1.298 470 F HN -0.204 nan 8.300 nan 0.000 0.455 471 P HA 0.151 nan 4.420 nan 0.000 0.271 471 P C -2.687 174.642 177.300 0.048 0.000 1.218 471 P CA -1.218 61.863 63.100 -0.032 0.000 0.780 471 P CB 0.226 31.926 31.700 -0.000 0.000 0.901 472 P HA 0.130 nan 4.420 nan 0.000 0.266 472 P C -0.355 176.996 177.300 0.084 0.000 1.195 472 P CA 0.490 63.642 63.100 0.086 0.000 0.768 472 P CB 0.658 32.392 31.700 0.056 0.000 0.838 473 I N 2.916 123.526 120.570 0.067 0.000 2.582 473 I HA 0.336 4.510 4.170 0.007 0.000 0.292 473 I C -1.187 175.021 176.117 0.152 0.000 1.066 473 I CA -1.429 59.939 61.300 0.113 0.000 1.053 473 I CB 1.835 39.891 38.000 0.093 0.000 1.241 473 I HN 0.220 nan 8.210 nan 0.000 0.421 474 Y N 7.502 127.866 120.300 0.106 0.000 2.316 474 Y HA 0.623 5.177 4.550 0.006 0.000 0.331 474 Y C -1.165 174.859 175.900 0.208 0.000 1.083 474 Y CA -0.122 58.068 58.100 0.149 0.000 1.206 474 Y CB 1.364 39.923 38.460 0.165 0.000 1.195 474 Y HN 0.367 nan 8.280 nan 0.000 0.497 475 V N 8.554 128.229 119.914 -0.399 0.000 2.841 475 V HA 0.556 4.681 4.120 0.007 0.000 0.310 475 V C -2.032 173.916 176.094 -0.243 0.000 1.090 475 V CA -0.723 61.449 62.300 -0.213 0.000 0.930 475 V CB 1.723 33.535 31.823 -0.018 0.000 1.014 475 V HN 0.733 nan 8.190 nan 0.000 0.425 476 Y N 5.417 125.675 120.300 -0.069 0.000 2.361 476 Y HA 0.842 5.396 4.550 0.006 0.000 0.337 476 Y C -1.099 175.042 175.900 0.402 0.000 0.965 476 Y CA -1.314 56.857 58.100 0.118 0.000 1.091 476 Y CB 1.200 39.766 38.460 0.176 0.000 1.182 476 Y HN 0.509 nan 8.280 nan 0.000 0.450 477 L N 3.493 124.945 121.223 0.382 0.000 2.334 477 L HA 0.662 5.007 4.340 0.007 0.000 0.270 477 L C 0.351 177.435 176.870 0.358 0.000 1.018 477 L CA -1.299 53.715 54.840 0.289 0.000 0.811 477 L CB 2.058 44.236 42.059 0.198 0.000 1.271 477 L HN 0.861 nan 8.230 nan 0.000 0.443 478 S N -0.102 115.651 115.700 0.088 0.000 2.600 478 S HA 0.218 4.692 4.470 0.007 0.000 0.265 478 S C -0.112 174.553 174.600 0.108 0.000 1.325 478 S CA -0.812 57.457 58.200 0.116 0.000 1.002 478 S CB 0.741 63.871 63.200 -0.118 0.000 0.921 478 S HN 0.505 nan 8.310 nan 0.000 0.554 479 K N 0.468 120.931 120.400 0.106 0.000 2.527 479 K HA 0.084 4.409 4.320 0.007 0.000 0.278 479 K C 0.238 176.866 176.600 0.047 0.000 0.981 479 K CA -0.063 56.270 56.287 0.076 0.000 1.009 479 K CB 0.126 32.660 32.500 0.057 0.000 0.895 479 K HN 0.543 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 4.344 4.340 0.007 0.000 0.249 480 L CA 0.000 54.857 54.840 0.028 0.000 0.813 480 L CB 0.000 42.081 42.059 0.037 0.000 0.961 480 L HN 0.000 nan 8.230 nan 0.000 0.502