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_C 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 0.000 176.872 176.870 0.003 0.000 1.165 332 L CA 0.000 54.840 54.840 0.001 0.000 0.813 332 L CB 0.000 42.060 42.059 0.001 0.000 0.961 333 L N 2.489 123.714 121.223 0.003 0.000 2.672 333 L HA 0.271 4.611 4.340 0.000 0.000 0.238 333 L C 0.916 177.792 176.870 0.009 0.000 1.392 333 L CA 0.331 55.175 54.840 0.006 0.000 1.238 333 L CB -0.736 41.327 42.059 0.006 0.000 1.548 333 L HN 0.811 nan 8.230 nan 0.000 0.423 334 T N -2.051 112.508 114.554 0.008 0.000 2.701 334 T HA 0.140 4.491 4.350 0.000 0.000 0.303 334 T C -1.407 173.300 174.700 0.012 0.000 1.030 334 T CA -1.129 60.976 62.100 0.009 0.000 1.010 334 T CB 0.377 69.249 68.868 0.008 0.000 1.007 334 T HN 0.147 nan 8.240 nan 0.000 0.532 335 P HA -0.050 nan 4.420 nan 0.000 0.218 335 P C 1.649 178.959 177.300 0.015 0.000 1.148 335 P CA 0.785 63.895 63.100 0.015 0.000 0.822 335 P CB 0.078 31.787 31.700 0.014 0.000 0.784 336 E N -0.256 119.952 120.200 0.013 0.000 2.072 336 E HA -0.144 4.206 4.350 0.000 0.000 0.191 336 E C 1.848 178.456 176.600 0.012 0.000 0.985 336 E CA 1.084 57.492 56.400 0.013 0.000 0.801 336 E CB -0.327 29.380 29.700 0.012 0.000 0.750 336 E HN 0.223 nan 8.360 nan 0.000 0.452 337 K N 0.733 121.140 120.400 0.011 0.000 2.057 337 K HA -0.047 4.274 4.320 0.000 0.000 0.206 337 K C 2.403 179.009 176.600 0.011 0.000 1.050 337 K CA 0.535 56.828 56.287 0.010 0.000 0.935 337 K CB -0.578 31.927 32.500 0.008 0.000 0.715 337 K HN 0.180 nan 8.250 nan 0.000 0.439 338 L N 0.576 121.807 121.223 0.012 0.000 2.131 338 L HA -0.168 4.172 4.340 0.000 0.000 0.210 338 L C 2.380 179.255 176.870 0.009 0.000 1.092 338 L CA 0.452 55.299 54.840 0.012 0.000 0.759 338 L CB -0.375 41.693 42.059 0.015 0.000 0.903 338 L HN 0.060 nan 8.230 nan 0.000 0.435 339 L N -0.134 121.095 121.223 0.011 0.000 2.156 339 L HA -0.165 4.176 4.340 0.000 0.000 0.208 339 L C 2.430 179.308 176.870 0.013 0.000 1.095 339 L CA 1.575 56.421 54.840 0.011 0.000 0.770 339 L CB -0.461 41.609 42.059 0.017 0.000 0.914 339 L HN 0.244 nan 8.230 nan 0.000 0.439 340 E N -0.661 119.547 120.200 0.013 0.000 2.106 340 E HA -0.219 4.132 4.350 0.000 0.000 0.192 340 E C 2.037 178.646 176.600 0.014 0.000 0.984 340 E CA 1.065 57.473 56.400 0.013 0.000 0.806 340 E CB -0.036 29.671 29.700 0.012 0.000 0.750 340 E HN 0.586 nan 8.360 nan 0.000 0.458 341 A N 1.097 123.924 122.820 0.013 0.000 1.897 341 A HA 0.014 4.334 4.320 0.000 0.000 0.215 341 A C 2.357 179.951 177.584 0.017 0.000 1.181 341 A CA 1.490 53.536 52.037 0.015 0.000 0.620 341 A CB -0.600 18.409 19.000 0.015 0.000 0.821 341 A HN 0.386 nan 8.150 nan 0.000 0.443 342 A N 0.412 123.238 122.820 0.010 0.000 1.898 342 A HA -0.182 4.139 4.320 0.000 0.000 0.216 342 A C 1.870 179.464 177.584 0.016 0.000 1.181 342 A CA 1.645 53.685 52.037 0.004 0.000 0.620 342 A CB -0.664 18.326 19.000 -0.017 0.000 0.819 342 A HN 0.517 nan 8.150 nan 0.000 0.442 343 N N 0.400 119.110 118.700 0.017 0.000 2.272 343 N HA -0.158 4.582 4.740 0.000 0.000 0.185 343 N C 1.223 176.748 175.510 0.025 0.000 1.014 343 N CA 1.688 54.751 53.050 0.022 0.000 0.870 343 N CB -0.222 38.278 38.487 0.020 0.000 0.975 343 N HN 0.849 nan 8.380 nan 0.000 0.433 344 K N 0.504 120.920 120.400 0.026 0.000 2.455 344 K HA 0.165 4.485 4.320 0.000 0.000 0.206 344 K C -0.349 176.274 176.600 0.038 0.000 1.027 344 K CA -0.191 56.113 56.287 0.029 0.000 1.113 344 K CB 0.451 32.965 32.500 0.023 0.000 0.850 344 K HN -0.221 nan 8.250 nan 0.000 0.503 345 Q N -0.253 119.575 119.800 0.046 0.000 2.468 345 Q HA -0.165 4.175 4.340 0.000 0.000 0.289 345 Q C 0.275 176.309 176.000 0.058 0.000 1.299 345 Q CA 1.176 57.018 55.803 0.065 0.000 0.838 345 Q CB -2.237 26.548 28.738 0.078 0.000 1.195 345 Q HN 0.698 nan 8.270 nan 0.000 0.456 346 G N 0.084 108.910 108.800 0.042 0.000 2.574 346 G HA2 0.699 4.659 3.960 0.000 0.000 0.248 346 G HA3 0.699 4.659 3.960 0.000 0.000 0.248 346 G C 0.209 175.130 174.900 0.035 0.000 1.422 346 G CA 0.532 45.653 45.100 0.034 0.000 1.051 346 G HN 0.430 nan 8.290 nan 0.000 0.560 347 T N -3.773 110.795 114.554 0.023 0.000 2.812 347 T HA 0.664 5.014 4.350 0.000 0.000 0.294 347 T C -0.862 173.846 174.700 0.012 0.000 1.159 347 T CA -0.110 62.002 62.100 0.020 0.000 1.008 347 T CB 1.382 70.255 68.868 0.009 0.000 1.289 347 T HN 1.655 nan 8.240 nan 0.000 0.514 348 V N -2.109 117.811 119.914 0.010 0.000 2.971 348 V HA 0.861 4.981 4.120 0.000 0.000 0.309 348 V C -3.093 172.995 176.094 -0.010 0.000 1.130 348 V CA -2.645 59.657 62.300 0.003 0.000 0.964 348 V CB 1.855 33.684 31.823 0.010 0.000 1.029 348 V HN 0.967 nan 8.190 nan 0.000 0.427 349 P HA 0.348 nan 4.420 nan 0.000 0.272 349 P C -0.417 176.857 177.300 -0.045 0.000 1.230 349 P CA 0.199 63.277 63.100 -0.036 0.000 0.788 349 P CB 1.563 33.243 31.700 -0.034 0.000 0.949 350 S N 0.330 115.991 115.700 -0.065 0.000 2.592 350 S HA 0.241 4.711 4.470 0.000 0.000 0.275 350 S C 0.768 175.317 174.600 -0.085 0.000 1.169 350 S CA -0.737 57.413 58.200 -0.084 0.000 0.958 350 S CB 1.097 64.223 63.200 -0.123 0.000 1.095 350 S HN 0.488 nan 8.310 nan 0.000 0.471 351 R N 3.003 123.462 120.500 -0.068 0.000 2.237 351 R HA 0.177 4.517 4.340 0.000 0.000 0.219 351 R C 0.289 176.577 176.300 -0.019 0.000 1.080 351 R CA 1.184 57.256 56.100 -0.047 0.000 0.995 351 R CB 0.100 30.371 30.300 -0.048 0.000 0.875 351 R HN 0.424 nan 8.270 nan 0.000 0.462 352 V N 0.355 120.223 119.914 -0.076 0.000 2.841 352 V HA 0.505 4.625 4.120 0.000 0.000 0.310 352 V C -1.404 174.535 176.094 -0.259 0.000 1.090 352 V CA -0.932 61.280 62.300 -0.147 0.000 0.930 352 V CB 2.019 33.758 31.823 -0.140 0.000 1.014 352 V HN 0.176 nan 8.190 nan 0.000 0.425 353 R N 4.067 124.384 120.500 -0.304 0.000 2.725 353 R HA 0.611 4.951 4.340 0.000 0.000 0.277 353 R C -1.945 174.249 176.300 -0.177 0.000 0.987 353 R CA -0.568 55.446 56.100 -0.144 0.000 0.901 353 R CB 2.603 32.792 30.300 -0.185 0.000 1.207 353 R HN 0.706 nan 8.270 nan 0.000 0.463 354 Y N 0.492 120.913 120.300 0.202 0.000 2.528 354 Y HA 0.429 4.979 4.550 0.000 0.000 0.335 354 Y C 0.169 176.053 175.900 -0.027 0.000 1.093 354 Y CA -0.484 57.505 58.100 -0.183 0.000 1.134 354 Y CB 2.143 39.985 38.460 -1.030 0.000 1.253 354 Y HN 0.424 nan 8.280 nan 0.000 0.478 355 Q N 0.690 120.448 119.800 -0.071 0.000 2.482 355 Q HA 0.350 4.691 4.340 0.000 0.000 0.286 355 Q C -2.092 173.871 176.000 -0.062 0.000 1.007 355 Q CA -0.705 55.104 55.803 0.011 0.000 0.801 355 Q CB 1.891 30.483 28.738 -0.244 0.000 1.455 355 Q HN 0.779 nan 8.270 nan 0.000 0.398 359 D N 2.911 123.339 120.400 0.046 0.000 2.380 359 D HA 0.086 4.726 4.640 0.000 0.000 0.230 359 D C 0.665 176.980 176.300 0.024 0.000 1.154 359 D CA 0.025 54.044 54.000 0.032 0.000 0.859 359 D CB 1.073 41.891 40.800 0.031 0.000 1.045 359 D HN 0.513 nan 8.370 nan 0.000 0.495 360 E N 2.470 122.682 120.200 0.020 0.000 2.455 360 E HA -0.184 4.166 4.350 0.000 0.000 0.202 360 E C 0.573 177.180 176.600 0.012 0.000 1.045 360 E CA 0.890 57.299 56.400 0.015 0.000 0.872 360 E CB 0.386 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 -1.409 118.799 120.200 0.013 0.000 2.431 361 E HA -0.015 4.335 4.350 0.000 0.000 0.200 361 E C 1.472 178.078 176.600 0.009 0.000 0.995 361 E CA 1.058 57.464 56.400 0.010 0.000 0.915 361 E CB 0.770 30.476 29.700 0.010 0.000 0.930 361 E HN 0.260 nan 8.360 nan 0.000 0.496 362 T N -4.771 109.790 114.554 0.012 0.000 2.993 362 T HA 0.293 4.644 4.350 0.000 0.000 0.260 362 T C 1.537 176.242 174.700 0.009 0.000 0.939 362 T CA 0.492 62.598 62.100 0.010 0.000 0.886 362 T CB 0.998 69.873 68.868 0.012 0.000 1.209 362 T HN 0.169 nan 8.240 nan 0.000 0.518 363 G N 2.168 110.976 108.800 0.013 0.000 2.199 363 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 363 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 363 G C 0.231 175.142 174.900 0.017 0.000 0.982 363 G CA 0.039 45.145 45.100 0.011 0.000 0.632 363 G HN 0.741 nan 8.290 nan 0.000 0.529 364 R N -0.137 120.377 120.500 0.024 0.000 2.679 364 R HA 0.554 4.894 4.340 0.000 0.000 0.268 364 R C 0.533 176.873 176.300 0.067 0.000 1.044 364 R CA 0.204 56.326 56.100 0.036 0.000 1.105 364 R CB 0.373 30.695 30.300 0.037 0.000 0.989 364 R HN 0.330 nan 8.270 nan 0.000 0.447 365 L N 1.538 122.822 121.223 0.100 0.000 2.322 365 L HA 0.564 4.905 4.340 0.000 0.000 0.269 365 L C -0.254 176.785 176.870 0.282 0.000 1.012 365 L CA -0.844 54.116 54.840 0.200 0.000 0.815 365 L CB 1.764 43.950 42.059 0.212 0.000 1.295 365 L HN 0.499 nan 8.230 nan 0.000 0.438 366 K N 1.148 121.737 120.400 0.315 0.000 2.513 366 K HA 0.671 4.991 4.320 0.000 0.000 0.251 366 K C -1.268 175.349 176.600 0.028 0.000 0.939 366 K CA -0.541 55.860 56.287 0.189 0.000 0.793 366 K CB 2.091 34.636 32.500 0.075 0.000 1.241 366 K HN 0.685 nan 8.250 nan 0.000 0.431 367 A N 2.922 125.586 122.820 -0.260 0.000 2.409 367 A HA 0.535 4.855 4.320 0.000 0.000 0.262 367 A C -0.372 177.022 177.584 -0.316 0.000 1.113 367 A CA -0.290 51.366 52.037 -0.635 0.000 0.790 367 A CB 0.193 18.692 19.000 -0.835 0.000 1.046 367 A HN 0.619 nan 8.150 nan 0.000 0.496 368 V N 0.078 119.809 119.914 -0.305 0.000 3.012 368 V HA 0.966 5.087 4.120 0.000 0.000 0.307 368 V C 0.040 175.886 176.094 -0.414 0.000 1.166 368 V CA -0.008 62.099 62.300 -0.322 0.000 0.974 368 V CB 1.411 33.011 31.823 -0.371 0.000 1.040 368 V HN 1.451 nan 8.190 nan 0.000 0.428 369 G N 1.229 109.665 108.800 -0.608 0.000 2.600 369 G HA2 0.826 4.786 3.960 0.000 0.000 0.303 369 G HA3 0.826 4.786 3.960 0.000 0.000 0.303 369 G C -2.099 172.172 174.900 -1.049 0.000 1.253 369 G CA -0.898 43.633 45.100 -0.948 0.000 0.974 369 G HN 0.834 nan 8.290 nan 0.000 0.483 370 Y N -1.609 118.414 120.300 -0.462 0.000 2.534 370 Y HA 0.394 4.944 4.550 0.000 0.000 0.345 370 Y C -0.167 175.563 175.900 -0.283 0.000 1.031 370 Y CA -0.901 57.023 58.100 -0.293 0.000 1.022 370 Y CB 1.855 40.273 38.460 -0.070 0.000 1.292 370 Y HN 0.574 nan 8.280 nan 0.000 0.459 371 H N 0.802 119.879 119.070 0.010 0.000 2.668 371 H HA 0.364 4.920 4.556 0.000 0.000 0.303 371 H C 0.055 175.369 175.328 -0.023 0.000 1.074 371 H CA -0.525 55.498 56.048 -0.042 0.000 1.406 371 H CB 1.011 30.750 29.762 -0.038 0.000 1.442 371 H HN 0.687 nan 8.280 nan 0.000 0.482 372 T N 0.586 115.178 114.554 0.062 0.000 2.899 372 T HA 0.351 4.701 4.350 0.000 0.000 0.284 372 T C 0.519 175.208 174.700 -0.019 0.000 1.004 372 T CA -0.890 61.199 62.100 -0.018 0.000 1.043 372 T CB 1.897 70.715 68.868 -0.084 0.000 1.013 372 T HN 0.458 nan 8.240 nan 0.000 0.518 376 S N -0.243 115.439 115.700 -0.031 0.000 2.351 376 S HA 0.067 4.538 4.470 0.000 0.000 0.220 376 S C 1.751 176.328 174.600 -0.040 0.000 1.035 376 S CA 3.020 61.199 58.200 -0.035 0.000 1.031 376 S CB -0.610 62.563 63.200 -0.044 0.000 0.928 376 S HN 1.156 nan 8.310 nan 0.000 0.433 377 G N 0.174 108.945 108.800 -0.048 0.000 2.184 377 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 377 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 377 G C 0.696 175.553 174.900 -0.071 0.000 0.995 377 G CA 0.329 45.399 45.100 -0.049 0.000 0.651 377 G HN 0.544 nan 8.290 nan 0.000 0.511 378 R N 1.043 121.487 120.500 -0.093 0.000 2.480 378 R HA 0.181 4.521 4.340 0.000 0.000 0.277 378 R C 1.474 177.661 176.300 -0.189 0.000 1.008 378 R CA 0.648 56.659 56.100 -0.148 0.000 1.090 378 R CB -0.012 30.188 30.300 -0.167 0.000 1.234 378 R HN 0.483 nan 8.270 nan 0.000 0.549 379 D N -1.044 119.277 120.400 -0.132 0.000 2.349 379 D HA -0.049 4.591 4.640 0.000 0.000 0.214 379 D C -0.181 176.054 176.300 -0.108 0.000 1.063 379 D CA 0.015 53.940 54.000 -0.125 0.000 0.847 379 D CB 0.387 41.136 40.800 -0.085 0.000 0.933 379 D HN -0.014 nan 8.370 nan 0.000 0.513 380 Q N 0.773 120.513 119.800 -0.099 0.000 2.288 380 Q HA 0.386 4.726 4.340 0.000 0.000 0.254 380 Q C -0.440 175.519 176.000 -0.067 0.000 0.932 380 Q CA -0.480 55.283 55.803 -0.067 0.000 0.902 380 Q CB 2.596 31.305 28.738 -0.048 0.000 1.203 380 Q HN 0.003 nan 8.270 nan 0.000 0.415 381 V N 3.375 123.275 119.914 -0.023 0.000 2.540 381 V HA 0.367 4.487 4.120 0.000 0.000 0.302 381 V C 0.110 176.223 176.094 0.031 0.000 1.035 381 V CA -0.842 61.468 62.300 0.018 0.000 0.873 381 V CB 1.888 33.775 31.823 0.107 0.000 0.992 381 V HN 0.665 nan 8.190 nan 0.000 0.428 382 R N 2.637 123.145 120.500 0.014 0.000 2.489 382 R HA 0.428 4.768 4.340 0.000 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 0.054 0.000 1.036 382 R CB 0.733 31.074 30.300 0.068 0.000 0.966 382 R HN 0.502 nan 8.270 nan 0.000 0.432 383 V N 4.698 124.652 119.914 0.067 0.000 2.417 383 V HA 0.457 4.577 4.120 0.000 0.000 0.291 383 V C 0.074 176.162 176.094 -0.011 0.000 1.024 383 V CA -0.770 61.547 62.300 0.028 0.000 0.861 383 V CB 1.453 33.288 31.823 0.020 0.000 0.985 383 V HN 0.659 nan 8.190 nan 0.000 0.436 384 R N 3.204 123.634 120.500 -0.117 0.000 2.673 384 R HA 0.551 4.891 4.340 0.000 0.000 0.281 384 R C -1.293 174.879 176.300 -0.213 0.000 0.991 384 R CA -0.962 55.027 56.100 -0.186 0.000 0.896 384 R CB 2.497 32.518 30.300 -0.466 0.000 1.201 384 R HN 0.598 nan 8.270 nan 0.000 0.457 385 L N 2.983 124.141 121.223 -0.109 0.000 2.290 385 L HA 0.372 4.713 4.340 0.000 0.000 0.284 385 L C -0.554 176.258 176.870 -0.097 0.000 1.078 385 L CA -0.120 54.659 54.840 -0.103 0.000 0.815 385 L CB 0.614 42.657 42.059 -0.027 0.000 1.162 385 L HN 0.499 nan 8.230 nan 0.000 0.435 386 L N 5.208 126.308 121.223 -0.206 0.000 2.417 386 L HA 0.317 4.657 4.340 0.000 0.000 0.268 386 L C 0.265 177.144 176.870 0.016 0.000 1.158 386 L CA -0.191 54.555 54.840 -0.157 0.000 0.819 386 L CB 0.481 42.245 42.059 -0.492 0.000 1.112 386 L HN 0.606 nan 8.230 nan 0.000 0.458 387 K N 1.393 121.852 120.400 0.099 0.000 2.138 387 K HA 0.312 4.632 4.320 0.000 0.000 0.263 387 K C -0.775 175.900 176.600 0.125 0.000 0.965 387 K CA -0.905 55.450 56.287 0.113 0.000 0.868 387 K CB 1.249 33.788 32.500 0.064 0.000 1.083 387 K HN 0.384 nan 8.250 nan 0.000 0.443 388 H N 2.277 121.313 119.070 -0.056 0.000 2.668 388 H HA 0.074 4.631 4.556 0.000 0.000 0.303 388 H C -1.042 173.957 175.328 -0.548 0.000 1.074 388 H CA -0.095 55.684 56.048 -0.449 0.000 1.406 388 H CB 0.743 30.082 29.762 -0.704 0.000 1.442 388 H HN 0.502 nan 8.280 nan 0.000 0.482 389 D N 5.541 125.853 120.400 -0.147 0.000 2.493 389 D HA 0.019 4.659 4.640 0.000 0.000 0.235 389 D C 0.632 176.866 176.300 -0.109 0.000 1.117 389 D CA -0.413 53.532 54.000 -0.092 0.000 0.930 389 D CB -0.207 40.601 40.800 0.013 0.000 1.010 389 D HN 0.419 nan 8.370 nan 0.000 0.514 390 F N 2.217 122.183 119.950 0.027 0.000 2.134 390 F HA -0.042 4.485 4.527 0.000 0.000 0.299 390 F C -0.435 175.366 175.800 0.002 0.000 1.097 390 F CA 0.707 58.675 58.000 -0.052 0.000 1.264 390 F CB -1.303 37.605 39.000 -0.154 0.000 1.001 390 F HN 0.366 nan 8.300 nan 0.000 0.479 391 P HA -0.156 nan 4.420 nan 0.000 0.217 391 P C 0.724 178.074 177.300 0.084 0.000 1.148 391 P CA 1.492 64.658 63.100 0.110 0.000 0.828 391 P CB 0.016 31.769 31.700 0.088 0.000 0.783 392 N N -1.852 116.893 118.700 0.074 0.000 2.205 392 N HA 0.054 4.794 4.740 0.000 0.000 0.201 392 N C -0.299 175.244 175.510 0.054 0.000 1.128 392 N CA 0.068 53.151 53.050 0.055 0.000 0.867 392 N CB -0.288 38.226 38.487 0.045 0.000 0.996 392 N HN 0.018 nan 8.380 nan 0.000 0.503 393 N N 1.521 120.267 118.700 0.078 0.000 2.714 393 N HA -0.193 4.547 4.740 0.000 0.000 0.253 393 N C -0.689 174.844 175.510 0.037 0.000 1.024 393 N CA 0.956 54.065 53.050 0.099 0.000 0.726 393 N CB -0.693 37.855 38.487 0.103 0.000 0.908 393 N HN 0.497 nan 8.380 nan 0.000 0.542 394 R N -0.629 119.841 120.500 -0.049 0.000 2.752 394 R HA 0.441 4.781 4.340 0.000 0.000 0.271 394 R C -1.288 174.835 176.300 -0.294 0.000 1.026 394 R CA -0.677 55.368 56.100 -0.093 0.000 0.901 394 R CB 0.953 31.258 30.300 0.009 0.000 1.243 394 R HN 0.010 nan 8.270 nan 0.000 0.463 395 Y N 0.957 121.237 120.300 -0.032 0.000 2.377 395 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 395 Y C 0.061 175.961 175.900 0.000 0.000 1.011 395 Y CA -0.482 57.565 58.100 -0.087 0.000 1.093 395 Y CB 1.916 40.337 38.460 -0.066 0.000 1.201 395 Y HN 0.526 nan 8.280 nan 0.000 0.455 396 E N 2.246 122.548 120.200 0.170 0.000 2.408 396 E HA 0.583 4.933 4.350 0.000 0.000 0.275 396 E C -2.042 174.714 176.600 0.260 0.000 0.935 396 E CA -1.034 55.476 56.400 0.183 0.000 0.775 396 E CB 2.811 32.636 29.700 0.208 0.000 1.277 396 E HN 0.363 nan 8.360 nan 0.000 0.455 397 F N 1.493 121.475 119.950 0.053 0.000 2.547 397 F HA 0.558 5.085 4.527 0.001 0.000 0.316 397 F C -2.071 173.781 175.800 0.087 0.000 1.121 397 F CA -1.223 56.796 58.000 0.033 0.000 0.911 397 F CB 1.248 40.149 39.000 -0.166 0.000 1.179 397 F HN 0.517 nan 8.300 nan 0.000 0.443 398 W N 5.685 126.469 121.300 -0.861 0.000 2.376 398 W HA 0.477 5.137 4.660 0.000 0.000 0.312 398 W C -0.012 175.803 176.519 -1.173 0.000 1.060 398 W CA -0.658 56.209 57.345 -0.797 0.000 1.221 398 W CB 1.070 30.316 29.460 -0.357 0.000 1.281 398 W HN 0.547 nan 8.180 nan 0.000 0.456 399 E N 1.487 121.187 120.200 -0.834 0.000 2.410 399 E HA 0.022 4.373 4.350 0.000 0.000 0.255 399 E C 0.055 176.583 176.600 -0.121 0.000 1.194 399 E CA -0.418 55.701 56.400 -0.468 0.000 0.955 399 E CB 0.644 30.246 29.700 -0.164 0.000 0.988 399 E HN 0.195 nan 8.360 nan 0.000 0.461 400 E N 0.219 120.437 120.200 0.030 0.000 2.415 400 E HA 0.041 4.391 4.350 0.000 0.000 0.260 400 E C 0.637 177.267 176.600 0.050 0.000 1.016 400 E CA 0.659 57.098 56.400 0.064 0.000 0.924 400 E CB 0.713 30.474 29.700 0.102 0.000 0.961 400 E HN 0.824 nan 8.360 nan 0.000 0.459 401 G N 2.472 111.305 108.800 0.054 0.000 2.162 401 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 401 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 401 G C 0.482 175.412 174.900 0.050 0.000 0.976 401 G CA 0.217 45.348 45.100 0.051 0.000 0.655 401 G HN 0.765 nan 8.290 nan 0.000 0.533 402 A N 0.031 122.885 122.820 0.056 0.000 2.371 402 A HA 0.710 5.030 4.320 0.000 0.000 0.257 402 A C 1.450 179.096 177.584 0.102 0.000 1.089 402 A CA 1.179 53.219 52.037 0.006 0.000 0.794 402 A CB 0.436 19.361 19.000 -0.125 0.000 1.029 402 A HN 1.377 nan 8.150 nan 0.000 0.488 403 T N -0.848 113.702 114.554 -0.008 0.000 3.105 403 T HA 0.508 4.858 4.350 0.000 0.000 0.253 403 T C 0.585 175.230 174.700 -0.092 0.000 1.047 403 T CA 0.345 62.485 62.100 0.066 0.000 0.944 403 T CB -0.146 68.734 68.868 0.020 0.000 1.016 403 T HN 1.500 nan 8.240 nan 0.000 0.544 404 G N 1.795 110.241 108.800 -0.589 0.000 2.646 404 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 404 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 404 G C -3.357 170.505 174.900 -1.731 0.000 1.445 404 G CA -1.442 42.998 45.100 -1.101 0.000 0.814 404 G HN -0.063 nan 8.290 nan 0.000 0.495 405 P HA 0.121 nan 4.420 nan 0.000 0.265 405 P C 0.474 177.326 177.300 -0.747 0.000 1.193 405 P CA 0.258 62.529 63.100 -1.382 0.000 0.765 405 P CB 1.375 32.710 31.700 -0.609 0.000 0.823 406 T N 2.310 116.501 114.554 -0.606 0.000 3.021 406 T HA 0.203 4.554 4.350 0.000 0.000 0.245 406 T C 1.005 175.583 174.700 -0.204 0.000 1.028 406 T CA 0.713 62.596 62.100 -0.361 0.000 1.139 406 T CB 0.044 68.701 68.868 -0.352 0.000 0.884 406 T HN 0.368 nan 8.240 nan 0.000 0.457 407 I N 1.483 121.976 120.570 -0.129 0.000 2.545 407 I HA 0.477 4.647 4.170 0.000 0.000 0.292 407 I C -1.202 174.909 176.117 -0.010 0.000 1.040 407 I CA -0.929 60.346 61.300 -0.043 0.000 1.068 407 I CB 2.445 40.480 38.000 0.058 0.000 1.251 407 I HN 0.001 nan 8.210 nan 0.000 0.424 408 L N 5.032 126.244 121.223 -0.019 0.000 2.341 408 L HA 0.582 4.922 4.340 0.000 0.000 0.267 408 L C -1.346 175.604 176.870 0.133 0.000 1.009 408 L CA -0.585 54.281 54.840 0.043 0.000 0.819 408 L CB 2.780 44.828 42.059 -0.017 0.000 1.323 408 L HN 0.604 nan 8.230 nan 0.000 0.425 409 W N 2.095 123.390 121.300 -0.008 0.000 2.835 409 W HA 0.403 5.063 4.660 0.000 0.000 0.326 409 W C -1.589 174.965 176.519 0.059 0.000 1.024 409 W CA -0.451 56.898 57.345 0.006 0.000 1.267 409 W CB 1.959 31.439 29.460 0.033 0.000 1.267 409 W HN 0.365 nan 8.180 nan 0.000 0.412 410 T N 7.484 121.994 114.554 -0.074 0.000 2.749 410 T HA 0.212 4.562 4.350 0.000 0.000 0.287 410 T C -1.300 173.373 174.700 -0.046 0.000 0.970 410 T CA -1.109 60.997 62.100 0.009 0.000 0.980 410 T CB 1.813 70.658 68.868 -0.039 0.000 0.924 410 T HN 0.211 nan 8.240 nan 0.000 0.456 411 P HA -0.020 nan 4.420 nan 0.000 0.236 411 P C 0.344 177.756 177.300 0.187 0.000 1.172 411 P CA 0.639 63.942 63.100 0.339 0.000 0.759 411 P CB 0.418 32.494 31.700 0.627 0.000 0.843 412 D N -0.462 119.981 120.400 0.071 0.000 2.271 412 D HA -0.028 4.612 4.640 0.000 0.000 0.206 412 D C 1.355 177.647 176.300 -0.013 0.000 0.967 412 D CA 0.679 54.703 54.000 0.041 0.000 0.867 412 D CB 0.098 40.915 40.800 0.028 0.000 0.960 412 D HN 0.167 nan 8.370 nan 0.000 0.509 413 N N 0.581 119.228 118.700 -0.089 0.000 2.255 413 N HA 0.034 4.775 4.740 0.000 0.000 0.192 413 N C -1.068 174.364 175.510 -0.130 0.000 1.049 413 N CA 0.832 53.806 53.050 -0.128 0.000 0.886 413 N CB -0.933 37.433 38.487 -0.201 0.000 1.064 413 N HN 0.244 nan 8.380 nan 0.000 0.457 414 P HA 0.592 nan 4.420 nan 0.000 0.340 414 P C -0.313 176.508 177.300 -0.799 0.000 1.299 414 P CA -0.357 62.394 63.100 -0.581 0.000 0.813 414 P CB 0.960 32.265 31.700 -0.658 0.000 1.911 415 G N -0.985 106.840 108.800 -1.625 0.000 2.440 415 G HA2 0.069 4.029 3.960 0.000 0.000 0.684 415 G HA3 0.069 4.029 3.960 0.000 0.000 0.684 415 G C -1.169 173.228 174.900 -0.839 0.000 1.309 415 G CA -0.788 43.600 45.100 -1.188 0.000 0.931 415 G HN 0.415 nan 8.290 nan 0.000 0.612 416 I N 1.418 121.830 120.570 -0.264 0.000 2.471 416 I HA 0.347 4.518 4.170 0.000 0.000 0.286 416 I C 0.645 176.590 176.117 -0.286 0.000 1.079 416 I CA 0.488 61.735 61.300 -0.089 0.000 1.398 416 I CB 0.669 38.673 38.000 0.007 0.000 1.403 416 I HN 0.566 nan 8.210 nan 0.000 0.530 417 E N 5.795 125.828 120.200 -0.278 0.000 2.340 417 E HA 0.611 4.961 4.350 0.000 0.000 0.273 417 E C -1.525 174.916 176.600 -0.265 0.000 0.891 417 E CA -0.873 55.355 56.400 -0.287 0.000 0.757 417 E CB 2.971 32.568 29.700 -0.171 0.000 1.231 417 E HN 0.214 nan 8.360 nan 0.000 0.439 418 L N 2.543 123.617 121.223 -0.249 0.000 2.381 418 L HA 0.363 4.704 4.340 0.000 0.000 0.268 418 L C -1.708 175.081 176.870 -0.135 0.000 0.997 418 L CA -1.501 53.227 54.840 -0.186 0.000 0.818 418 L CB 1.597 43.548 42.059 -0.180 0.000 1.310 418 L HN 0.434 nan 8.230 nan 0.000 0.416 419 P HA -0.015 nan 4.420 nan 0.000 0.237 419 P C 0.182 177.419 177.300 -0.105 0.000 1.178 419 P CA 0.466 63.493 63.100 -0.120 0.000 0.766 419 P CB -0.018 31.595 31.700 -0.147 0.000 0.876 420 T N -2.818 111.672 114.554 -0.106 0.000 2.910 420 T HA 0.317 4.667 4.350 0.000 0.000 0.279 420 T C -0.059 174.595 174.700 -0.076 0.000 0.989 420 T CA -0.579 61.468 62.100 -0.089 0.000 0.968 420 T CB 1.253 70.067 68.868 -0.090 0.000 1.135 420 T HN -0.304 nan 8.240 nan 0.000 0.562 421 D N 1.039 121.397 120.400 -0.071 0.000 2.894 421 D HA 0.225 4.865 4.640 0.000 0.000 0.248 421 D C 0.347 176.593 176.300 -0.091 0.000 1.291 421 D CA -0.332 53.625 54.000 -0.072 0.000 0.840 421 D CB -0.409 40.351 40.800 -0.066 0.000 1.044 421 D HN 0.751 nan 8.370 nan 0.000 0.484 422 T N -2.474 112.026 114.554 -0.090 0.000 2.928 422 T HA 0.724 5.074 4.350 0.000 0.000 0.284 422 T C 0.523 175.110 174.700 -0.189 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 0.085 nan 8.240 nan 0.000 0.493 423 A N 2.675 125.245 122.820 -0.417 0.000 2.386 423 A HA 0.568 4.888 4.320 0.000 0.000 0.248 423 A C 0.352 177.559 177.584 -0.629 0.000 1.082 423 A CA -0.529 51.017 52.037 -0.818 0.000 0.789 423 A CB -0.141 17.864 19.000 -1.658 0.000 1.025 423 A HN 1.257 nan 8.150 nan 0.000 0.490 424 H N -0.596 118.143 119.070 -0.553 0.000 3.085 424 H HA 0.633 5.190 4.556 0.000 0.000 0.356 424 H C -0.562 174.739 175.328 -0.046 0.000 1.178 424 H CA -0.216 55.718 56.048 -0.189 0.000 1.214 424 H CB 0.959 30.638 29.762 -0.139 0.000 1.881 424 H HN 0.947 nan 8.280 nan 0.000 0.538 425 G N 1.629 110.267 108.800 -0.271 0.000 2.533 425 G HA2 0.571 4.531 3.960 0.000 0.000 0.304 425 G HA3 0.571 4.531 3.960 0.000 0.000 0.304 425 G C -1.151 173.586 174.900 -0.272 0.000 1.263 425 G CA -0.817 44.035 45.100 -0.413 0.000 0.964 425 G HN 0.875 nan 8.290 nan 0.000 0.479 426 E N -0.167 120.064 120.200 0.052 0.000 2.416 426 E HA 0.604 4.954 4.350 0.000 0.000 0.280 426 E C -1.800 174.931 176.600 0.218 0.000 1.055 426 E CA -1.099 55.407 56.400 0.177 0.000 0.825 426 E CB 2.274 32.085 29.700 0.184 0.000 1.312 426 E HN 0.383 nan 8.360 nan 0.000 0.452 427 Q N 0.449 120.405 119.800 0.261 0.000 2.378 427 Q HA 0.424 4.765 4.340 0.000 0.000 0.262 427 Q C -2.960 173.166 176.000 0.210 0.000 0.978 427 Q CA -1.392 54.535 55.803 0.207 0.000 0.918 427 Q CB 2.501 31.340 28.738 0.168 0.000 1.415 427 Q HN 0.312 nan 8.270 nan 0.000 0.409 428 P HA 0.039 nan 4.420 nan 0.000 0.267 428 P C -0.800 176.573 177.300 0.122 0.000 1.200 428 P CA -0.202 62.983 63.100 0.141 0.000 0.772 428 P CB 0.601 32.372 31.700 0.118 0.000 0.855 429 V N 4.343 124.324 119.914 0.111 0.000 2.881 429 V HA 0.083 4.203 4.120 0.000 0.000 0.303 429 V C 0.895 177.023 176.094 0.058 0.000 1.070 429 V CA -0.224 62.127 62.300 0.086 0.000 1.074 429 V CB 0.347 32.219 31.823 0.083 0.000 1.012 429 V HN 0.380 nan 8.190 nan 0.000 0.482 430 I N 5.390 125.985 120.570 0.041 0.000 2.517 430 I HA 0.163 4.333 4.170 0.000 0.000 0.285 430 I C -2.061 174.070 176.117 0.024 0.000 1.106 430 I CA -1.393 59.925 61.300 0.030 0.000 1.402 430 I CB 0.680 38.693 38.000 0.020 0.000 1.399 430 I HN 0.453 nan 8.210 nan 0.000 0.535 431 P HA -0.023 nan 4.420 nan 0.000 0.263 431 P C 0.007 177.314 177.300 0.012 0.000 1.195 431 P CA 0.296 63.406 63.100 0.017 0.000 0.762 431 P CB 0.391 32.100 31.700 0.014 0.000 0.799 432 S N 0.371 116.078 115.700 0.011 0.000 3.477 432 S HA -0.139 4.331 4.470 0.000 0.000 0.371 432 S C 0.593 175.196 174.600 0.006 0.000 0.965 432 S CA 0.761 58.966 58.200 0.008 0.000 1.239 432 S CB -1.367 61.837 63.200 0.006 0.000 0.918 432 S HN 0.768 nan 8.310 nan 0.000 0.498 433 A N 1.178 124.001 122.820 0.006 0.000 2.242 433 A HA 0.750 5.071 4.320 0.000 0.000 0.304 433 A C 0.626 178.209 177.584 -0.002 0.000 1.100 433 A CA -0.680 51.358 52.037 0.002 0.000 0.860 433 A CB 0.365 19.367 19.000 0.003 0.000 1.168 433 A HN 0.422 nan 8.150 nan 0.000 0.503 434 I N 1.128 121.694 120.570 -0.005 0.000 2.618 434 I HA 0.112 4.282 4.170 0.000 0.000 0.284 434 I C -2.075 174.036 176.117 -0.011 0.000 1.146 434 I CA -1.724 59.570 61.300 -0.009 0.000 1.425 434 I CB 0.131 38.124 38.000 -0.012 0.000 1.383 434 I HN 0.287 nan 8.210 nan 0.000 0.562 435 P HA 0.090 nan 4.420 nan 0.000 0.256 435 P C 0.790 178.078 177.300 -0.021 0.000 1.173 435 P CA 0.809 63.901 63.100 -0.013 0.000 0.768 435 P CB 0.293 31.986 31.700 -0.012 0.000 0.758 436 G N 2.699 111.484 108.800 -0.025 0.000 2.231 436 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 436 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 436 G C 0.398 175.275 174.900 -0.038 0.000 0.996 436 G CA -0.187 44.892 45.100 -0.036 0.000 0.645 436 G HN 0.481 nan 8.290 nan 0.000 0.498 437 L N 1.505 122.711 121.223 -0.029 0.000 3.069 437 L HA 0.289 4.629 4.340 0.000 0.000 0.271 437 L C 2.173 179.032 176.870 -0.018 0.000 1.201 437 L CA 0.512 55.337 54.840 -0.025 0.000 1.015 437 L CB 0.374 42.421 42.059 -0.020 0.000 1.371 437 L HN 0.355 nan 8.230 nan 0.000 0.574 438 E N 1.556 121.744 120.200 -0.020 0.000 2.347 438 E HA -0.062 4.288 4.350 0.000 0.000 0.196 438 E C 0.672 177.265 176.600 -0.011 0.000 1.008 438 E CA 0.615 57.010 56.400 -0.008 0.000 0.852 438 E CB 0.234 29.934 29.700 0.001 0.000 0.783 438 E HN 0.470 nan 8.360 nan 0.000 0.505 439 I N 4.426 124.968 120.570 -0.047 0.000 2.307 439 I HA 0.226 4.396 4.170 0.000 0.000 0.289 439 I C -2.105 173.999 176.117 -0.021 0.000 1.021 439 I CA -2.353 58.902 61.300 -0.074 0.000 1.224 439 I CB 1.353 39.197 38.000 -0.261 0.000 1.376 439 I HN -0.113 nan 8.210 nan 0.000 0.470 440 P HA 0.177 nan 4.420 nan 0.000 0.275 440 P C -0.346 176.994 177.300 0.066 0.000 1.228 440 P CA -0.230 62.892 63.100 0.038 0.000 0.786 440 P CB 1.087 32.811 31.700 0.039 0.000 0.927 444 D N 1.447 121.836 120.400 -0.017 0.000 2.772 444 D HA -0.138 4.502 4.640 0.000 0.000 0.233 444 D C -1.348 174.932 176.300 -0.034 0.000 1.143 444 D CA 1.206 55.195 54.000 -0.018 0.000 0.700 444 D CB -0.623 40.171 40.800 -0.009 0.000 1.076 444 D HN 0.181 nan 8.370 nan 0.000 0.430 445 V N 0.917 120.806 119.914 -0.041 0.000 2.409 445 V HA 0.390 4.510 4.120 0.000 0.000 0.290 445 V C 0.429 176.502 176.094 -0.034 0.000 1.017 445 V CA -0.626 61.641 62.300 -0.055 0.000 0.841 445 V CB 1.684 33.451 31.823 -0.094 0.000 1.003 445 V HN 0.226 nan 8.190 nan 0.000 0.426 446 S N 5.337 120.992 115.700 -0.075 0.000 2.549 446 S HA 0.452 4.923 4.470 0.000 0.000 0.283 446 S C -0.192 174.296 174.600 -0.187 0.000 1.320 446 S CA -0.215 57.922 58.200 -0.105 0.000 1.058 446 S CB 0.103 63.241 63.200 -0.103 0.000 0.882 446 S HN 0.528 nan 8.310 nan 0.000 0.498 447 I N 5.833 126.272 120.570 -0.220 0.000 2.307 447 I HA 0.269 4.439 4.170 0.000 0.000 0.289 447 I C -0.224 175.696 176.117 -0.328 0.000 1.021 447 I CA -0.463 60.612 61.300 -0.376 0.000 1.224 447 I CB 0.959 38.691 38.000 -0.447 0.000 1.376 447 I HN 0.467 nan 8.210 nan 0.000 0.470 448 L N 5.764 126.743 121.223 -0.406 0.000 2.371 448 L HA 0.428 4.768 4.340 0.000 0.000 0.272 448 L C 0.874 177.677 176.870 -0.111 0.000 1.124 448 L CA -0.367 54.332 54.840 -0.235 0.000 0.816 448 L CB 1.112 43.029 42.059 -0.237 0.000 1.129 448 L HN 0.658 nan 8.230 nan 0.000 0.448 449 A N 1.921 124.723 122.820 -0.029 0.000 3.282 449 A HA 0.335 4.655 4.320 0.000 0.000 0.287 449 A C 0.251 177.871 177.584 0.059 0.000 1.366 449 A CA -0.222 51.832 52.037 0.028 0.000 1.069 449 A CB -0.148 18.866 19.000 0.023 0.000 1.109 449 A HN 0.693 nan 8.150 nan 0.000 0.638 450 T N 0.691 115.310 114.554 0.109 0.000 2.948 450 T HA 0.590 4.941 4.350 0.000 0.000 0.285 450 T C -1.890 172.868 174.700 0.096 0.000 1.019 450 T CA -1.520 60.641 62.100 0.102 0.000 1.013 450 T CB 0.535 69.481 68.868 0.131 0.000 1.117 450 T HN 0.401 nan 8.240 nan 0.000 0.533 454 D N 0.724 121.133 120.400 0.016 0.000 2.414 454 D HA 0.006 4.646 4.640 0.000 0.000 0.242 454 D C 1.117 177.504 176.300 0.146 0.000 1.129 454 D CA 0.005 54.037 54.000 0.053 0.000 0.885 454 D CB 1.185 42.000 40.800 0.025 0.000 1.198 454 D HN 0.476 nan 8.370 nan 0.000 0.437 455 E N 2.076 122.354 120.200 0.131 0.000 2.187 455 E HA -0.243 4.108 4.350 0.000 0.000 0.199 455 E C 1.183 177.891 176.600 0.180 0.000 1.004 455 E CA 1.590 58.092 56.400 0.170 0.000 0.813 455 E CB 0.100 29.833 29.700 0.055 0.000 0.736 455 E HN 0.273 nan 8.360 nan 0.000 0.468 456 K N 0.324 120.787 120.400 0.104 0.000 2.211 456 K HA -0.111 4.209 4.320 0.000 0.000 0.204 456 K C 1.076 177.716 176.600 0.066 0.000 1.047 456 K CA 1.430 57.762 56.287 0.075 0.000 0.935 456 K CB 0.055 32.583 32.500 0.045 0.000 0.728 456 K HN 0.191 nan 8.250 nan 0.000 0.452 457 D N -0.807 119.618 120.400 0.041 0.000 2.339 457 D HA 0.039 4.679 4.640 0.000 0.000 0.217 457 D C -0.491 175.708 176.300 -0.168 0.000 1.050 457 D CA 0.338 54.295 54.000 -0.071 0.000 0.856 457 D CB 0.236 40.940 40.800 -0.161 0.000 0.922 457 D HN 0.051 nan 8.370 nan 0.000 0.518 458 F N 0.494 120.464 119.950 0.032 0.000 2.443 458 F HA 0.378 4.906 4.527 0.000 0.000 0.335 458 F C 0.991 176.813 175.800 0.038 0.000 1.104 458 F CA -0.866 57.163 58.000 0.050 0.000 1.013 458 F CB 1.823 40.829 39.000 0.010 0.000 1.136 458 F HN -0.419 nan 8.300 nan 0.000 0.470 459 R N 3.200 123.854 120.500 0.257 0.000 2.754 459 R HA 0.196 4.536 4.340 0.000 0.000 0.255 459 R C -1.917 174.431 176.300 0.081 0.000 1.723 459 R CA -0.437 55.736 56.100 0.122 0.000 1.596 459 R CB -0.116 30.291 30.300 0.178 0.000 1.424 459 R HN 0.763 nan 8.270 nan 0.000 0.662 460 D N 0.364 120.714 120.400 -0.083 0.000 2.423 460 D HA 0.382 5.022 4.640 0.000 0.000 0.235 460 D C -0.714 175.309 176.300 -0.463 0.000 1.011 460 D CA -0.420 53.509 54.000 -0.118 0.000 0.963 460 D CB 1.174 42.036 40.800 0.103 0.000 1.349 460 D HN 0.127 nan 8.370 nan 0.000 0.508 461 Y N -1.466 118.771 120.300 -0.104 0.000 2.638 461 Y HA 0.480 5.031 4.550 0.000 0.000 0.335 461 Y C -0.648 175.197 175.900 -0.091 0.000 1.155 461 Y CA -1.095 56.944 58.100 -0.101 0.000 1.046 461 Y CB 2.070 40.388 38.460 -0.236 0.000 1.303 461 Y HN 0.230 nan 8.280 nan 0.000 0.460 462 I N 3.301 123.955 120.570 0.139 0.000 2.382 462 I HA 0.348 4.519 4.170 0.000 0.000 0.285 462 I C -1.218 174.867 176.117 -0.053 0.000 1.007 462 I CA -0.475 60.889 61.300 0.108 0.000 1.142 462 I CB 0.960 39.045 38.000 0.142 0.000 1.289 462 I HN 0.297 nan 8.210 nan 0.000 0.453 463 L N 7.238 128.378 121.223 -0.139 0.000 2.275 463 L HA 0.521 4.862 4.340 0.000 0.000 0.288 463 L C -0.406 176.282 176.870 -0.304 0.000 1.046 463 L CA -0.789 53.858 54.840 -0.321 0.000 0.805 463 L CB 1.554 43.350 42.059 -0.438 0.000 1.193 463 L HN 0.242 nan 8.230 nan 0.000 0.426 464 V N 3.444 123.179 119.914 -0.298 0.000 2.483 464 V HA 0.387 4.508 4.120 0.000 0.000 0.295 464 V C -0.087 175.813 176.094 -0.323 0.000 1.035 464 V CA -0.439 61.744 62.300 -0.195 0.000 0.896 464 V CB 1.710 33.481 31.823 -0.087 0.000 0.986 464 V HN 0.362 nan 8.190 nan 0.000 0.447 465 F N 6.293 126.114 119.950 -0.216 0.000 2.375 465 F HA 0.360 4.888 4.527 0.001 0.000 0.333 465 F C -0.637 175.106 175.800 -0.096 0.000 1.104 465 F CA -1.497 56.346 58.000 -0.260 0.000 1.149 465 F CB 0.911 39.689 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 0.356 177.748 177.300 0.154 0.000 1.180 466 P CA 2.081 65.289 63.100 0.180 0.000 0.935 466 P CB -0.055 31.822 31.700 0.294 0.000 0.785 467 E N -1.169 119.139 120.200 0.180 0.000 2.423 467 E HA 0.136 4.486 4.350 0.000 0.000 0.198 467 E C 0.057 176.695 176.600 0.064 0.000 1.038 467 E CA -0.446 56.023 56.400 0.116 0.000 1.011 467 E CB -1.159 28.616 29.700 0.125 0.000 1.118 467 E HN 0.172 nan 8.360 nan 0.000 0.451 468 N N -0.386 118.356 118.700 0.070 0.000 2.747 468 N HA -0.273 4.467 4.740 0.000 0.000 0.249 468 N C 0.881 176.317 175.510 -0.124 0.000 1.107 468 N CA 0.264 53.316 53.050 0.003 0.000 0.707 468 N CB -0.778 37.703 38.487 -0.010 0.000 1.054 468 N HN 0.500 nan 8.380 nan 0.000 0.555 469 A N -0.715 122.023 122.820 -0.137 0.000 2.076 469 A HA 0.029 4.350 4.320 0.000 0.000 0.220 469 A C 0.473 177.504 177.584 -0.922 0.000 1.160 469 A CA 1.300 53.115 52.037 -0.369 0.000 0.653 469 A CB -0.005 18.926 19.000 -0.114 0.000 0.801 469 A HN 0.370 nan 8.150 nan 0.000 0.455 470 F N -1.537 117.965 119.950 -0.748 0.000 2.613 470 F HA 0.459 4.986 4.527 0.001 0.000 0.310 470 F C -2.478 172.958 175.800 -0.607 0.000 1.085 470 F CA -2.499 54.922 58.000 -0.965 0.000 0.945 470 F CB 1.885 39.602 39.000 -2.139 0.000 1.298 470 F HN -0.205 nan 8.300 nan 0.000 0.455 471 P HA 0.152 nan 4.420 nan 0.000 0.271 471 P C -2.687 174.641 177.300 0.047 0.000 1.218 471 P CA -1.222 61.859 63.100 -0.031 0.000 0.780 471 P CB 0.224 31.924 31.700 0.001 0.000 0.901 472 P HA 0.131 nan 4.420 nan 0.000 0.266 472 P C -0.356 176.995 177.300 0.084 0.000 1.195 472 P CA 0.497 63.648 63.100 0.086 0.000 0.768 472 P CB 0.654 32.388 31.700 0.056 0.000 0.838 473 I N 2.997 123.607 120.570 0.067 0.000 2.582 473 I HA 0.335 4.505 4.170 0.000 0.000 0.292 473 I C -1.182 175.024 176.117 0.149 0.000 1.066 473 I CA -1.432 59.935 61.300 0.112 0.000 1.053 473 I CB 1.832 39.887 38.000 0.092 0.000 1.241 473 I HN 0.221 nan 8.210 nan 0.000 0.421 474 Y N 7.538 127.903 120.300 0.109 0.000 2.313 474 Y HA 0.622 5.172 4.550 0.000 0.000 0.332 474 Y C -1.177 174.850 175.900 0.212 0.000 1.071 474 Y CA -0.141 58.050 58.100 0.152 0.000 1.169 474 Y CB 1.360 39.922 38.460 0.169 0.000 1.192 474 Y HN 0.363 nan 8.280 nan 0.000 0.487 475 V N 8.633 128.306 119.914 -0.401 0.000 2.760 475 V HA 0.555 4.675 4.120 0.000 0.000 0.309 475 V C -2.033 173.922 176.094 -0.232 0.000 1.077 475 V CA -0.722 61.453 62.300 -0.209 0.000 0.910 475 V CB 1.697 33.510 31.823 -0.016 0.000 1.008 475 V HN 0.731 nan 8.190 nan 0.000 0.424 476 Y N 5.478 125.742 120.300 -0.060 0.000 2.361 476 Y HA 0.842 5.392 4.550 0.000 0.000 0.337 476 Y C -1.081 175.060 175.900 0.402 0.000 0.965 476 Y CA -1.315 56.860 58.100 0.125 0.000 1.091 476 Y CB 1.192 39.767 38.460 0.192 0.000 1.182 476 Y HN 0.510 nan 8.280 nan 0.000 0.450 477 L N 3.482 124.933 121.223 0.379 0.000 2.334 477 L HA 0.662 5.002 4.340 0.000 0.000 0.270 477 L C 0.356 177.434 176.870 0.347 0.000 1.018 477 L CA -1.302 53.708 54.840 0.283 0.000 0.811 477 L CB 2.051 44.227 42.059 0.195 0.000 1.271 477 L HN 0.859 nan 8.230 nan 0.000 0.443 478 S N -0.101 115.648 115.700 0.082 0.000 2.600 478 S HA 0.218 4.688 4.470 0.000 0.000 0.265 478 S C -0.109 174.555 174.600 0.107 0.000 1.325 478 S CA -0.807 57.461 58.200 0.114 0.000 1.002 478 S CB 0.745 63.879 63.200 -0.110 0.000 0.921 478 S HN 0.507 nan 8.310 nan 0.000 0.554 479 K N 0.455 120.919 120.400 0.105 0.000 2.527 479 K HA 0.087 4.407 4.320 0.000 0.000 0.278 479 K C 0.240 176.868 176.600 0.047 0.000 0.981 479 K CA -0.067 56.266 56.287 0.076 0.000 1.009 479 K CB 0.129 32.663 32.500 0.057 0.000 0.895 479 K HN 0.546 nan 8.250 nan 0.000 0.493 480 L N 0.000 121.253 121.223 0.049 0.000 2.949 480 L HA 0.000 4.340 4.340 0.000 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