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_B 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 2.569 123.793 121.223 0.003 0.000 2.672 333 L HA 0.263 4.601 4.340 -0.004 0.000 0.238 333 L C 0.930 177.805 176.870 0.008 0.000 1.392 333 L CA 0.351 55.194 54.840 0.005 0.000 1.238 333 L CB -0.746 41.316 42.059 0.005 0.000 1.548 333 L HN 0.811 nan 8.230 nan 0.000 0.423 334 T N -2.021 112.537 114.554 0.008 0.000 2.701 334 T HA 0.140 4.487 4.350 -0.004 0.000 0.303 334 T C -1.407 173.300 174.700 0.011 0.000 1.030 334 T CA -1.135 60.970 62.100 0.009 0.000 1.010 334 T CB 0.381 69.253 68.868 0.007 0.000 1.007 334 T HN 0.147 nan 8.240 nan 0.000 0.532 335 P HA -0.045 nan 4.420 nan 0.000 0.218 335 P C 1.644 178.952 177.300 0.015 0.000 1.148 335 P CA 0.770 63.879 63.100 0.015 0.000 0.822 335 P CB 0.080 31.789 31.700 0.014 0.000 0.784 336 E N -0.267 119.941 120.200 0.013 0.000 2.072 336 E HA -0.141 4.206 4.350 -0.004 0.000 0.191 336 E C 1.843 178.451 176.600 0.012 0.000 0.985 336 E CA 1.078 57.486 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 0.731 121.137 120.400 0.010 0.000 2.057 337 K HA -0.043 4.274 4.320 -0.004 0.000 0.206 337 K C 2.400 179.006 176.600 0.011 0.000 1.050 337 K CA 0.533 56.826 56.287 0.009 0.000 0.935 337 K CB -0.577 31.928 32.500 0.008 0.000 0.715 337 K HN 0.178 nan 8.250 nan 0.000 0.439 338 L N 0.575 121.805 121.223 0.012 0.000 2.131 338 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 338 L C 2.376 179.251 176.870 0.008 0.000 1.092 338 L CA 0.445 55.291 54.840 0.012 0.000 0.759 338 L CB -0.377 41.690 42.059 0.014 0.000 0.903 338 L HN 0.059 nan 8.230 nan 0.000 0.435 339 L N -0.116 121.113 121.223 0.011 0.000 2.156 339 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 339 L C 2.437 179.314 176.870 0.012 0.000 1.095 339 L CA 1.579 56.426 54.840 0.011 0.000 0.770 339 L CB -0.468 41.601 42.059 0.017 0.000 0.914 339 L HN 0.245 nan 8.230 nan 0.000 0.439 340 E N -0.643 119.564 120.200 0.013 0.000 2.110 340 E HA -0.227 4.121 4.350 -0.004 0.000 0.193 340 E C 2.026 178.634 176.600 0.014 0.000 0.988 340 E CA 1.100 57.508 56.400 0.013 0.000 0.804 340 E CB -0.040 29.667 29.700 0.011 0.000 0.745 340 E HN 0.590 nan 8.360 nan 0.000 0.458 341 A N 1.001 123.829 122.820 0.013 0.000 1.897 341 A HA 0.038 4.355 4.320 -0.004 0.000 0.215 341 A C 2.336 179.930 177.584 0.017 0.000 1.181 341 A CA 1.423 53.469 52.037 0.015 0.000 0.620 341 A CB -0.532 18.477 19.000 0.014 0.000 0.821 341 A HN 0.384 nan 8.150 nan 0.000 0.443 342 A N 0.398 123.224 122.820 0.010 0.000 1.898 342 A HA -0.164 4.154 4.320 -0.004 0.000 0.216 342 A C 1.862 179.456 177.584 0.016 0.000 1.181 342 A CA 1.575 53.615 52.037 0.005 0.000 0.620 342 A CB -0.629 18.361 19.000 -0.017 0.000 0.819 342 A HN 0.511 nan 8.150 nan 0.000 0.442 343 N N 0.448 119.158 118.700 0.017 0.000 2.272 343 N HA -0.157 4.581 4.740 -0.004 0.000 0.185 343 N C 1.218 176.744 175.510 0.026 0.000 1.014 343 N CA 1.684 54.747 53.050 0.022 0.000 0.870 343 N CB -0.219 38.280 38.487 0.020 0.000 0.975 343 N HN 0.845 nan 8.380 nan 0.000 0.433 344 K N 0.551 120.967 120.400 0.026 0.000 2.455 344 K HA 0.164 4.481 4.320 -0.004 0.000 0.206 344 K C -0.358 176.265 176.600 0.038 0.000 1.027 344 K CA -0.191 56.113 56.287 0.029 0.000 1.113 344 K CB 0.442 32.956 32.500 0.023 0.000 0.850 344 K HN -0.217 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 -0.165 4.172 4.340 -0.004 0.000 0.289 345 Q C 0.266 176.301 176.000 0.058 0.000 1.299 345 Q CA 1.174 57.016 55.803 0.066 0.000 0.838 345 Q CB -2.233 26.552 28.738 0.079 0.000 1.195 345 Q HN 0.699 nan 8.270 nan 0.000 0.456 346 G N 0.087 108.912 108.800 0.042 0.000 2.574 346 G HA2 0.700 4.657 3.960 -0.004 0.000 0.248 346 G HA3 0.700 4.657 3.960 -0.004 0.000 0.248 346 G C 0.213 175.133 174.900 0.033 0.000 1.422 346 G CA 0.524 45.644 45.100 0.033 0.000 1.051 346 G HN 0.424 nan 8.290 nan 0.000 0.560 347 T N -3.774 110.793 114.554 0.022 0.000 2.812 347 T HA 0.670 5.017 4.350 -0.004 0.000 0.294 347 T C -0.867 173.840 174.700 0.011 0.000 1.159 347 T CA -0.122 61.989 62.100 0.018 0.000 1.008 347 T CB 1.395 70.267 68.868 0.007 0.000 1.289 347 T HN 1.660 nan 8.240 nan 0.000 0.514 348 V N -2.113 117.806 119.914 0.008 0.000 2.932 348 V HA 0.842 4.960 4.120 -0.004 0.000 0.307 348 V C -3.098 172.989 176.094 -0.012 0.000 1.147 348 V CA -2.601 59.699 62.300 0.001 0.000 0.951 348 V CB 1.833 33.661 31.823 0.008 0.000 1.031 348 V HN 0.968 nan 8.190 nan 0.000 0.426 349 P HA 0.333 nan 4.420 nan 0.000 0.272 349 P C -0.388 176.884 177.300 -0.046 0.000 1.230 349 P CA 0.253 63.331 63.100 -0.038 0.000 0.788 349 P CB 1.536 33.215 31.700 -0.035 0.000 0.949 350 S N 0.403 116.063 115.700 -0.066 0.000 2.592 350 S HA 0.241 4.708 4.470 -0.004 0.000 0.275 350 S C 0.774 175.323 174.600 -0.085 0.000 1.169 350 S CA -0.750 57.400 58.200 -0.085 0.000 0.958 350 S CB 1.114 64.240 63.200 -0.124 0.000 1.095 350 S HN 0.491 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 4.514 4.340 -0.004 0.000 0.219 351 R C 0.264 176.554 176.300 -0.018 0.000 1.080 351 R CA 1.188 57.260 56.100 -0.047 0.000 0.995 351 R CB 0.093 30.365 30.300 -0.047 0.000 0.875 351 R HN 0.426 nan 8.270 nan 0.000 0.462 352 V N 0.404 120.274 119.914 -0.073 0.000 2.841 352 V HA 0.498 4.615 4.120 -0.004 0.000 0.310 352 V C -1.373 174.570 176.094 -0.251 0.000 1.090 352 V CA -0.926 61.289 62.300 -0.141 0.000 0.930 352 V CB 2.013 33.759 31.823 -0.129 0.000 1.014 352 V HN 0.178 nan 8.190 nan 0.000 0.425 353 R N 4.004 124.325 120.500 -0.298 0.000 2.795 353 R HA 0.631 4.969 4.340 -0.004 0.000 0.275 353 R C -1.948 174.236 176.300 -0.194 0.000 0.981 353 R CA -0.582 55.433 56.100 -0.141 0.000 0.917 353 R CB 2.632 32.821 30.300 -0.184 0.000 1.202 353 R HN 0.701 nan 8.270 nan 0.000 0.469 354 Y N 0.365 120.792 120.300 0.211 0.000 2.549 354 Y HA 0.420 4.967 4.550 -0.005 0.000 0.339 354 Y C 0.104 175.985 175.900 -0.032 0.000 1.053 354 Y CA -0.524 57.467 58.100 -0.181 0.000 1.105 354 Y CB 2.237 40.081 38.460 -1.025 0.000 1.258 354 Y HN 0.423 nan 8.280 nan 0.000 0.478 355 Q N 0.790 120.549 119.800 -0.069 0.000 2.482 355 Q HA 0.369 4.706 4.340 -0.004 0.000 0.286 355 Q C -2.079 173.887 176.000 -0.057 0.000 1.007 355 Q CA -0.703 55.109 55.803 0.014 0.000 0.801 355 Q CB 1.971 30.563 28.738 -0.243 0.000 1.455 355 Q HN 0.782 nan 8.270 nan 0.000 0.398 359 D N 2.913 123.341 120.400 0.046 0.000 2.411 359 D HA 0.085 4.722 4.640 -0.004 0.000 0.225 359 D C 0.667 176.982 176.300 0.024 0.000 1.156 359 D CA 0.027 54.046 54.000 0.032 0.000 0.874 359 D CB 1.062 41.881 40.800 0.031 0.000 1.034 359 D HN 0.513 nan 8.370 nan 0.000 0.502 360 E N 2.473 122.685 120.200 0.020 0.000 2.455 360 E HA -0.185 4.163 4.350 -0.004 0.000 0.202 360 E C 0.575 177.182 176.600 0.012 0.000 1.045 360 E CA 0.891 57.300 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 -1.413 118.794 120.200 0.012 0.000 2.431 361 E HA -0.014 4.333 4.350 -0.004 0.000 0.200 361 E C 1.471 178.076 176.600 0.009 0.000 0.995 361 E CA 1.056 57.462 56.400 0.010 0.000 0.915 361 E CB 0.773 30.479 29.700 0.009 0.000 0.930 361 E HN 0.262 nan 8.360 nan 0.000 0.496 362 T N -4.780 109.780 114.554 0.011 0.000 2.993 362 T HA 0.291 4.639 4.350 -0.004 0.000 0.260 362 T C 1.540 176.245 174.700 0.009 0.000 0.939 362 T CA 0.494 62.599 62.100 0.010 0.000 0.886 362 T CB 0.994 69.869 68.868 0.012 0.000 1.209 362 T HN 0.168 nan 8.240 nan 0.000 0.518 363 G N 2.168 110.975 108.800 0.013 0.000 2.199 363 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.254 363 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.254 363 G C 0.227 175.136 174.900 0.016 0.000 0.982 363 G CA 0.043 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 -0.156 120.358 120.500 0.023 0.000 2.679 364 R HA 0.561 4.899 4.340 -0.004 0.000 0.268 364 R C 0.533 176.873 176.300 0.066 0.000 1.044 364 R CA 0.181 56.303 56.100 0.035 0.000 1.105 364 R CB 0.387 30.709 30.300 0.036 0.000 0.989 364 R HN 0.325 nan 8.270 nan 0.000 0.447 365 L N 1.541 122.823 121.223 0.098 0.000 2.322 365 L HA 0.562 4.899 4.340 -0.004 0.000 0.269 365 L C -0.252 176.788 176.870 0.282 0.000 1.012 365 L CA -0.837 54.121 54.840 0.197 0.000 0.815 365 L CB 1.761 43.942 42.059 0.205 0.000 1.295 365 L HN 0.499 nan 8.230 nan 0.000 0.438 366 K N 1.176 121.766 120.400 0.318 0.000 2.513 366 K HA 0.672 4.990 4.320 -0.004 0.000 0.251 366 K C -1.258 175.365 176.600 0.039 0.000 0.939 366 K CA -0.542 55.862 56.287 0.195 0.000 0.793 366 K CB 2.090 34.637 32.500 0.079 0.000 1.241 366 K HN 0.683 nan 8.250 nan 0.000 0.431 367 A N 2.936 125.609 122.820 -0.246 0.000 2.409 367 A HA 0.532 4.850 4.320 -0.004 0.000 0.262 367 A C -0.363 177.037 177.584 -0.308 0.000 1.113 367 A CA -0.293 51.372 52.037 -0.620 0.000 0.790 367 A CB 0.189 18.693 19.000 -0.826 0.000 1.046 367 A HN 0.615 nan 8.150 nan 0.000 0.496 368 V N 0.063 119.797 119.914 -0.300 0.000 3.087 368 V HA 0.972 5.089 4.120 -0.004 0.000 0.306 368 V C 0.043 175.887 176.094 -0.416 0.000 1.187 368 V CA -0.018 62.090 62.300 -0.320 0.000 0.999 368 V CB 1.429 33.033 31.823 -0.364 0.000 1.049 368 V HN 1.452 nan 8.190 nan 0.000 0.431 369 G N 1.147 109.577 108.800 -0.617 0.000 2.600 369 G HA2 0.820 4.778 3.960 -0.004 0.000 0.303 369 G HA3 0.820 4.778 3.960 -0.004 0.000 0.303 369 G C -2.115 172.155 174.900 -1.049 0.000 1.253 369 G CA -0.886 43.637 45.100 -0.962 0.000 0.974 369 G HN 0.824 nan 8.290 nan 0.000 0.483 370 Y N -1.543 118.477 120.300 -0.466 0.000 2.534 370 Y HA 0.399 4.946 4.550 -0.005 0.000 0.345 370 Y C -0.138 175.594 175.900 -0.281 0.000 1.031 370 Y CA -0.902 57.023 58.100 -0.292 0.000 1.022 370 Y CB 1.868 40.287 38.460 -0.068 0.000 1.292 370 Y HN 0.573 nan 8.280 nan 0.000 0.459 371 H N 0.782 119.857 119.070 0.007 0.000 2.668 371 H HA 0.362 4.915 4.556 -0.004 0.000 0.303 371 H C 0.062 175.376 175.328 -0.023 0.000 1.074 371 H CA -0.529 55.493 56.048 -0.043 0.000 1.406 371 H CB 1.003 30.742 29.762 -0.039 0.000 1.442 371 H HN 0.689 nan 8.280 nan 0.000 0.482 372 T N 0.578 115.169 114.554 0.061 0.000 2.899 372 T HA 0.347 4.694 4.350 -0.004 0.000 0.284 372 T C 0.528 175.217 174.700 -0.019 0.000 1.004 372 T CA -0.893 61.197 62.100 -0.018 0.000 1.043 372 T CB 1.892 70.710 68.868 -0.084 0.000 1.013 372 T HN 0.459 nan 8.240 nan 0.000 0.518 376 S N -0.239 115.442 115.700 -0.031 0.000 2.351 376 S HA 0.063 4.530 4.470 -0.004 0.000 0.220 376 S C 1.753 176.329 174.600 -0.040 0.000 1.035 376 S CA 3.033 61.212 58.200 -0.035 0.000 1.031 376 S CB -0.616 62.557 63.200 -0.044 0.000 0.928 376 S HN 1.159 nan 8.310 nan 0.000 0.433 377 G N 0.175 108.946 108.800 -0.048 0.000 2.184 377 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.206 377 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.206 377 G C 0.704 175.561 174.900 -0.071 0.000 0.995 377 G CA 0.335 45.405 45.100 -0.050 0.000 0.651 377 G HN 0.545 nan 8.290 nan 0.000 0.511 378 R N 1.044 121.488 120.500 -0.093 0.000 2.480 378 R HA 0.176 4.513 4.340 -0.004 0.000 0.277 378 R C 1.495 177.681 176.300 -0.190 0.000 1.008 378 R CA 0.659 56.670 56.100 -0.148 0.000 1.090 378 R CB -0.015 30.184 30.300 -0.167 0.000 1.234 378 R HN 0.484 nan 8.270 nan 0.000 0.549 379 D N -1.014 119.307 120.400 -0.133 0.000 2.339 379 D HA -0.050 4.587 4.640 -0.004 0.000 0.217 379 D C -0.184 176.050 176.300 -0.110 0.000 1.050 379 D CA 0.025 53.949 54.000 -0.126 0.000 0.856 379 D CB 0.379 41.127 40.800 -0.086 0.000 0.922 379 D HN -0.014 nan 8.370 nan 0.000 0.518 380 Q N 0.762 120.501 119.800 -0.101 0.000 2.288 380 Q HA 0.385 4.722 4.340 -0.004 0.000 0.254 380 Q C -0.443 175.515 176.000 -0.070 0.000 0.932 380 Q CA -0.494 55.268 55.803 -0.069 0.000 0.902 380 Q CB 2.594 31.302 28.738 -0.049 0.000 1.203 380 Q HN 0.003 nan 8.270 nan 0.000 0.415 381 V N 3.360 123.258 119.914 -0.026 0.000 2.495 381 V HA 0.373 4.490 4.120 -0.004 0.000 0.298 381 V C 0.111 176.221 176.094 0.027 0.000 1.031 381 V CA -0.837 61.472 62.300 0.015 0.000 0.871 381 V CB 1.890 33.775 31.823 0.104 0.000 0.988 381 V HN 0.661 nan 8.190 nan 0.000 0.432 382 R N 2.628 123.133 120.500 0.008 0.000 2.442 382 R HA 0.446 4.783 4.340 -0.004 0.000 0.291 382 R C -0.830 175.523 176.300 0.089 0.000 1.069 382 R CA -0.199 55.929 56.100 0.047 0.000 1.022 382 R CB 0.798 31.130 30.300 0.053 0.000 0.976 382 R HN 0.504 nan 8.270 nan 0.000 0.443 383 V N 4.708 124.661 119.914 0.065 0.000 2.435 383 V HA 0.461 4.578 4.120 -0.004 0.000 0.290 383 V C 0.090 176.179 176.094 -0.009 0.000 1.030 383 V CA -0.758 61.559 62.300 0.028 0.000 0.881 383 V CB 1.440 33.275 31.823 0.020 0.000 0.983 383 V HN 0.660 nan 8.190 nan 0.000 0.445 384 R N 3.176 123.608 120.500 -0.113 0.000 2.673 384 R HA 0.554 4.891 4.340 -0.004 0.000 0.281 384 R C -1.318 174.856 176.300 -0.209 0.000 0.991 384 R CA -0.967 55.025 56.100 -0.180 0.000 0.896 384 R CB 2.502 32.528 30.300 -0.456 0.000 1.201 384 R HN 0.592 nan 8.270 nan 0.000 0.457 385 L N 2.913 124.072 121.223 -0.107 0.000 2.290 385 L HA 0.379 4.717 4.340 -0.004 0.000 0.284 385 L C -0.555 176.257 176.870 -0.097 0.000 1.078 385 L CA -0.139 54.640 54.840 -0.102 0.000 0.815 385 L CB 0.637 42.680 42.059 -0.026 0.000 1.162 385 L HN 0.498 nan 8.230 nan 0.000 0.435 386 L N 5.160 126.259 121.223 -0.206 0.000 2.417 386 L HA 0.315 4.653 4.340 -0.004 0.000 0.268 386 L C 0.264 177.143 176.870 0.016 0.000 1.158 386 L CA -0.188 54.558 54.840 -0.156 0.000 0.819 386 L CB 0.477 42.242 42.059 -0.491 0.000 1.112 386 L HN 0.606 nan 8.230 nan 0.000 0.458 387 K N 1.341 121.801 120.400 0.100 0.000 2.164 387 K HA 0.313 4.631 4.320 -0.004 0.000 0.258 387 K C -0.792 175.886 176.600 0.129 0.000 0.951 387 K CA -0.907 55.449 56.287 0.114 0.000 0.844 387 K CB 1.272 33.811 32.500 0.065 0.000 1.099 387 K HN 0.383 nan 8.250 nan 0.000 0.435 388 H N 2.289 121.327 119.070 -0.053 0.000 2.668 388 H HA 0.073 4.626 4.556 -0.004 0.000 0.303 388 H C -1.033 173.965 175.328 -0.551 0.000 1.074 388 H CA -0.101 55.681 56.048 -0.442 0.000 1.406 388 H CB 0.728 30.074 29.762 -0.693 0.000 1.442 388 H HN 0.501 nan 8.280 nan 0.000 0.482 389 D N 5.571 125.883 120.400 -0.147 0.000 2.493 389 D HA 0.017 4.654 4.640 -0.004 0.000 0.235 389 D C 0.656 176.890 176.300 -0.111 0.000 1.117 389 D CA -0.413 53.530 54.000 -0.095 0.000 0.930 389 D CB -0.251 40.557 40.800 0.012 0.000 1.010 389 D HN 0.423 nan 8.370 nan 0.000 0.514 390 F N 2.100 122.065 119.950 0.025 0.000 2.126 390 F HA -0.054 4.470 4.527 -0.004 0.000 0.299 390 F C -0.428 175.372 175.800 0.000 0.000 1.096 390 F CA 0.728 58.696 58.000 -0.054 0.000 1.255 390 F CB -1.306 37.601 39.000 -0.155 0.000 0.997 390 F HN 0.365 nan 8.300 nan 0.000 0.479 391 P HA -0.152 nan 4.420 nan 0.000 0.217 391 P C 0.714 178.064 177.300 0.083 0.000 1.148 391 P CA 1.474 64.640 63.100 0.109 0.000 0.828 391 P CB 0.021 31.773 31.700 0.087 0.000 0.783 392 N N -1.804 116.940 118.700 0.074 0.000 2.205 392 N HA 0.055 4.793 4.740 -0.004 0.000 0.201 392 N C -0.304 175.239 175.510 0.054 0.000 1.128 392 N CA 0.058 53.141 53.050 0.055 0.000 0.867 392 N CB -0.295 38.219 38.487 0.045 0.000 0.996 392 N HN 0.017 nan 8.380 nan 0.000 0.503 393 N N 1.538 120.285 118.700 0.079 0.000 2.714 393 N HA -0.195 4.542 4.740 -0.004 0.000 0.253 393 N C -0.684 174.850 175.510 0.039 0.000 1.024 393 N CA 0.964 54.074 53.050 0.100 0.000 0.726 393 N CB -0.673 37.876 38.487 0.103 0.000 0.908 393 N HN 0.496 nan 8.380 nan 0.000 0.542 394 R N -0.622 119.851 120.500 -0.045 0.000 2.752 394 R HA 0.438 4.775 4.340 -0.004 0.000 0.271 394 R C -1.294 174.835 176.300 -0.285 0.000 1.026 394 R CA -0.675 55.372 56.100 -0.089 0.000 0.901 394 R CB 0.953 31.259 30.300 0.011 0.000 1.243 394 R HN 0.009 nan 8.270 nan 0.000 0.463 395 Y N 0.965 121.249 120.300 -0.026 0.000 2.377 395 Y HA 0.337 4.885 4.550 -0.005 0.000 0.339 395 Y C 0.049 175.952 175.900 0.005 0.000 1.011 395 Y CA -0.488 57.564 58.100 -0.081 0.000 1.093 395 Y CB 1.919 40.344 38.460 -0.057 0.000 1.201 395 Y HN 0.526 nan 8.280 nan 0.000 0.455 396 E N 2.264 122.569 120.200 0.175 0.000 2.383 396 E HA 0.582 4.929 4.350 -0.004 0.000 0.275 396 E C -2.046 174.713 176.600 0.264 0.000 0.918 396 E CA -1.032 55.480 56.400 0.187 0.000 0.764 396 E CB 2.805 32.631 29.700 0.211 0.000 1.252 396 E HN 0.363 nan 8.360 nan 0.000 0.449 397 F N 1.560 121.546 119.950 0.059 0.000 2.539 397 F HA 0.555 5.080 4.527 -0.004 0.000 0.318 397 F C -2.071 173.784 175.800 0.093 0.000 1.135 397 F CA -1.214 56.809 58.000 0.039 0.000 0.915 397 F CB 1.228 40.131 39.000 -0.161 0.000 1.176 397 F HN 0.517 nan 8.300 nan 0.000 0.440 398 W N 5.664 126.465 121.300 -0.833 0.000 2.376 398 W HA 0.478 5.136 4.660 -0.003 0.000 0.312 398 W C -0.010 175.810 176.519 -1.164 0.000 1.060 398 W CA -0.674 56.201 57.345 -0.784 0.000 1.221 398 W CB 1.051 30.300 29.460 -0.352 0.000 1.281 398 W HN 0.544 nan 8.180 nan 0.000 0.456 399 E N 1.521 121.228 120.200 -0.823 0.000 2.391 399 E HA 0.027 4.374 4.350 -0.004 0.000 0.255 399 E C 0.056 176.583 176.600 -0.122 0.000 1.187 399 E CA -0.451 55.667 56.400 -0.470 0.000 0.941 399 E CB 0.653 30.252 29.700 -0.169 0.000 1.010 399 E HN 0.197 nan 8.360 nan 0.000 0.458 400 E N 0.235 120.452 120.200 0.028 0.000 2.417 400 E HA 0.030 4.378 4.350 -0.004 0.000 0.261 400 E C 0.659 177.288 176.600 0.049 0.000 1.000 400 E CA 0.692 57.130 56.400 0.063 0.000 0.919 400 E CB 0.685 30.445 29.700 0.101 0.000 0.955 400 E HN 0.828 nan 8.360 nan 0.000 0.455 401 G N 2.436 111.269 108.800 0.054 0.000 2.162 401 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.260 401 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.260 401 G C 0.486 175.415 174.900 0.049 0.000 0.976 401 G CA 0.234 45.364 45.100 0.051 0.000 0.655 401 G HN 0.770 nan 8.290 nan 0.000 0.533 402 A N 0.003 122.856 122.820 0.055 0.000 2.371 402 A HA 0.712 5.030 4.320 -0.004 0.000 0.257 402 A C 1.444 179.086 177.584 0.096 0.000 1.089 402 A CA 1.178 53.217 52.037 0.003 0.000 0.794 402 A CB 0.439 19.363 19.000 -0.126 0.000 1.029 402 A HN 1.378 nan 8.150 nan 0.000 0.488 403 T N -0.930 113.616 114.554 -0.014 0.000 3.105 403 T HA 0.513 4.860 4.350 -0.004 0.000 0.253 403 T C 0.570 175.208 174.700 -0.102 0.000 1.047 403 T CA 0.338 62.474 62.100 0.060 0.000 0.944 403 T CB -0.158 68.721 68.868 0.018 0.000 1.016 403 T HN 1.522 nan 8.240 nan 0.000 0.544 404 G N 1.801 110.239 108.800 -0.603 0.000 2.646 404 G HA2 0.584 4.542 3.960 -0.004 0.000 0.291 404 G HA3 0.584 4.542 3.960 -0.004 0.000 0.291 404 G C -3.356 170.508 174.900 -1.727 0.000 1.445 404 G CA -1.416 43.015 45.100 -1.114 0.000 0.814 404 G HN -0.062 nan 8.290 nan 0.000 0.495 405 P HA 0.117 nan 4.420 nan 0.000 0.265 405 P C 0.467 177.324 177.300 -0.738 0.000 1.193 405 P CA 0.274 62.554 63.100 -1.366 0.000 0.765 405 P CB 1.343 32.685 31.700 -0.596 0.000 0.823 406 T N 2.209 116.405 114.554 -0.596 0.000 3.021 406 T HA 0.211 4.558 4.350 -0.004 0.000 0.245 406 T C 0.994 175.572 174.700 -0.202 0.000 1.028 406 T CA 0.692 62.577 62.100 -0.358 0.000 1.139 406 T CB 0.056 68.713 68.868 -0.353 0.000 0.884 406 T HN 0.368 nan 8.240 nan 0.000 0.457 407 I N 1.475 121.969 120.570 -0.127 0.000 2.545 407 I HA 0.478 4.645 4.170 -0.004 0.000 0.292 407 I C -1.234 174.878 176.117 -0.009 0.000 1.040 407 I CA -0.937 60.337 61.300 -0.043 0.000 1.068 407 I CB 2.487 40.520 38.000 0.055 0.000 1.251 407 I HN -0.003 nan 8.210 nan 0.000 0.424 408 L N 5.013 126.225 121.223 -0.019 0.000 2.341 408 L HA 0.579 4.916 4.340 -0.004 0.000 0.267 408 L C -1.353 175.597 176.870 0.132 0.000 1.009 408 L CA -0.580 54.286 54.840 0.044 0.000 0.819 408 L CB 2.795 44.844 42.059 -0.017 0.000 1.323 408 L HN 0.603 nan 8.230 nan 0.000 0.425 409 W N 2.156 123.452 121.300 -0.007 0.000 2.835 409 W HA 0.403 5.061 4.660 -0.004 0.000 0.326 409 W C -1.558 174.997 176.519 0.060 0.000 1.024 409 W CA -0.446 56.903 57.345 0.007 0.000 1.267 409 W CB 1.970 31.452 29.460 0.036 0.000 1.267 409 W HN 0.366 nan 8.180 nan 0.000 0.412 410 T N 7.473 121.983 114.554 -0.073 0.000 2.749 410 T HA 0.207 4.555 4.350 -0.004 0.000 0.287 410 T C -1.301 173.373 174.700 -0.043 0.000 0.970 410 T CA -1.106 60.999 62.100 0.009 0.000 0.980 410 T CB 1.784 70.628 68.868 -0.041 0.000 0.924 410 T HN 0.212 nan 8.240 nan 0.000 0.456 411 P HA -0.017 nan 4.420 nan 0.000 0.236 411 P C 0.346 177.759 177.300 0.189 0.000 1.172 411 P CA 0.628 63.933 63.100 0.342 0.000 0.759 411 P CB 0.414 32.493 31.700 0.631 0.000 0.843 412 D N -0.468 119.975 120.400 0.071 0.000 2.271 412 D HA -0.028 4.610 4.640 -0.004 0.000 0.206 412 D C 1.350 177.643 176.300 -0.012 0.000 0.967 412 D CA 0.671 54.695 54.000 0.041 0.000 0.867 412 D CB 0.102 40.918 40.800 0.028 0.000 0.960 412 D HN 0.167 nan 8.370 nan 0.000 0.509 413 N N 0.579 119.226 118.700 -0.089 0.000 2.255 413 N HA 0.035 4.772 4.740 -0.004 0.000 0.192 413 N C -1.067 174.366 175.510 -0.128 0.000 1.049 413 N CA 0.829 53.802 53.050 -0.128 0.000 0.886 413 N CB -0.927 37.438 38.487 -0.203 0.000 1.064 413 N HN 0.243 nan 8.380 nan 0.000 0.457 414 P HA 0.592 nan 4.420 nan 0.000 0.340 414 P C -0.316 176.501 177.300 -0.805 0.000 1.299 414 P CA -0.360 62.392 63.100 -0.580 0.000 0.813 414 P CB 0.947 32.260 31.700 -0.645 0.000 1.911 415 G N -0.988 106.826 108.800 -1.644 0.000 2.440 415 G HA2 0.070 4.027 3.960 -0.004 0.000 0.684 415 G HA3 0.070 4.027 3.960 -0.004 0.000 0.684 415 G C -1.164 173.224 174.900 -0.854 0.000 1.309 415 G CA -0.790 43.587 45.100 -1.205 0.000 0.931 415 G HN 0.415 nan 8.290 nan 0.000 0.612 416 I N 1.410 121.817 120.570 -0.271 0.000 2.471 416 I HA 0.347 4.514 4.170 -0.004 0.000 0.286 416 I C 0.652 176.592 176.117 -0.296 0.000 1.079 416 I CA 0.502 61.745 61.300 -0.095 0.000 1.398 416 I CB 0.662 38.663 38.000 0.003 0.000 1.403 416 I HN 0.568 nan 8.210 nan 0.000 0.530 417 E N 5.784 125.814 120.200 -0.284 0.000 2.340 417 E HA 0.610 4.958 4.350 -0.004 0.000 0.273 417 E C -1.534 174.907 176.600 -0.266 0.000 0.891 417 E CA -0.872 55.353 56.400 -0.291 0.000 0.757 417 E CB 2.965 32.560 29.700 -0.175 0.000 1.231 417 E HN 0.213 nan 8.360 nan 0.000 0.439 418 L N 2.562 123.636 121.223 -0.248 0.000 2.381 418 L HA 0.360 4.697 4.340 -0.004 0.000 0.268 418 L C -1.706 175.083 176.870 -0.135 0.000 0.997 418 L CA -1.504 53.226 54.840 -0.185 0.000 0.818 418 L CB 1.611 43.564 42.059 -0.178 0.000 1.310 418 L HN 0.432 nan 8.230 nan 0.000 0.416 419 P HA -0.022 nan 4.420 nan 0.000 0.230 419 P C 0.198 177.435 177.300 -0.106 0.000 1.158 419 P CA 0.494 63.521 63.100 -0.120 0.000 0.769 419 P CB -0.037 31.575 31.700 -0.147 0.000 0.807 420 T N -2.837 111.653 114.554 -0.107 0.000 2.910 420 T HA 0.312 4.660 4.350 -0.004 0.000 0.279 420 T C -0.028 174.626 174.700 -0.076 0.000 0.989 420 T CA -0.579 61.467 62.100 -0.089 0.000 0.968 420 T CB 1.222 70.036 68.868 -0.090 0.000 1.135 420 T HN -0.303 nan 8.240 nan 0.000 0.562 421 D N 1.021 121.378 120.400 -0.071 0.000 2.894 421 D HA 0.221 4.859 4.640 -0.004 0.000 0.248 421 D C 0.372 176.616 176.300 -0.092 0.000 1.291 421 D CA -0.323 53.633 54.000 -0.073 0.000 0.840 421 D CB -0.415 40.344 40.800 -0.067 0.000 1.044 421 D HN 0.751 nan 8.370 nan 0.000 0.484 422 T N -2.504 111.995 114.554 -0.091 0.000 2.928 422 T HA 0.719 5.066 4.350 -0.004 0.000 0.284 422 T C 0.508 175.093 174.700 -0.192 0.000 1.008 422 T CA -0.895 61.127 62.100 -0.130 0.000 1.057 422 T CB 1.768 70.582 68.868 -0.090 0.000 1.018 422 T HN 0.081 nan 8.240 nan 0.000 0.493 423 A N 2.725 125.293 122.820 -0.421 0.000 2.386 423 A HA 0.571 4.888 4.320 -0.004 0.000 0.248 423 A C 0.345 177.543 177.584 -0.643 0.000 1.082 423 A CA -0.548 50.994 52.037 -0.825 0.000 0.789 423 A CB -0.138 17.868 19.000 -1.657 0.000 1.025 423 A HN 1.240 nan 8.150 nan 0.000 0.490 424 H N -0.478 118.262 119.070 -0.549 0.000 3.085 424 H HA 0.650 5.203 4.556 -0.005 0.000 0.356 424 H C -0.553 174.748 175.328 -0.045 0.000 1.178 424 H CA -0.235 55.700 56.048 -0.189 0.000 1.214 424 H CB 1.041 30.720 29.762 -0.138 0.000 1.881 424 H HN 0.933 nan 8.280 nan 0.000 0.538 425 G N 1.605 110.243 108.800 -0.270 0.000 2.533 425 G HA2 0.566 4.523 3.960 -0.004 0.000 0.304 425 G HA3 0.566 4.523 3.960 -0.004 0.000 0.304 425 G C -1.172 173.574 174.900 -0.257 0.000 1.263 425 G CA -0.822 44.032 45.100 -0.411 0.000 0.964 425 G HN 0.874 nan 8.290 nan 0.000 0.479 426 E N -0.078 120.158 120.200 0.061 0.000 2.401 426 E HA 0.605 4.952 4.350 -0.004 0.000 0.280 426 E C -1.794 174.937 176.600 0.218 0.000 1.039 426 E CA -1.100 55.409 56.400 0.181 0.000 0.814 426 E CB 2.284 32.097 29.700 0.188 0.000 1.275 426 E HN 0.383 nan 8.360 nan 0.000 0.448 427 Q N 0.452 120.408 119.800 0.260 0.000 2.403 427 Q HA 0.434 4.772 4.340 -0.004 0.000 0.267 427 Q C -2.955 173.170 176.000 0.208 0.000 0.991 427 Q CA -1.440 54.486 55.803 0.205 0.000 0.906 427 Q CB 2.547 31.384 28.738 0.165 0.000 1.422 427 Q HN 0.309 nan 8.270 nan 0.000 0.400 428 P HA 0.047 nan 4.420 nan 0.000 0.269 428 P C -0.794 176.578 177.300 0.120 0.000 1.209 428 P CA -0.220 62.964 63.100 0.139 0.000 0.776 428 P CB 0.612 32.382 31.700 0.117 0.000 0.876 429 V N 4.350 124.330 119.914 0.110 0.000 2.881 429 V HA 0.065 4.183 4.120 -0.004 0.000 0.303 429 V C 0.914 177.042 176.094 0.056 0.000 1.070 429 V CA -0.175 62.176 62.300 0.084 0.000 1.074 429 V CB 0.272 32.143 31.823 0.080 0.000 1.012 429 V HN 0.382 nan 8.190 nan 0.000 0.482 430 I N 5.300 125.893 120.570 0.039 0.000 2.517 430 I HA 0.166 4.333 4.170 -0.004 0.000 0.285 430 I C -2.068 174.064 176.117 0.023 0.000 1.106 430 I CA -1.400 59.917 61.300 0.028 0.000 1.402 430 I CB 0.715 38.727 38.000 0.019 0.000 1.399 430 I HN 0.451 nan 8.210 nan 0.000 0.535 431 P HA -0.015 nan 4.420 nan 0.000 0.263 431 P C -0.015 177.292 177.300 0.012 0.000 1.195 431 P CA 0.291 63.401 63.100 0.017 0.000 0.762 431 P CB 0.404 32.113 31.700 0.014 0.000 0.799 432 S N 0.408 116.114 115.700 0.011 0.000 3.477 432 S HA -0.139 4.329 4.470 -0.004 0.000 0.371 432 S C 0.581 175.184 174.600 0.005 0.000 0.965 432 S CA 0.766 58.971 58.200 0.007 0.000 1.239 432 S CB -1.392 61.811 63.200 0.006 0.000 0.918 432 S HN 0.769 nan 8.310 nan 0.000 0.498 433 A N 1.141 123.964 122.820 0.005 0.000 2.252 433 A HA 0.753 5.070 4.320 -0.004 0.000 0.305 433 A C 0.624 178.206 177.584 -0.002 0.000 1.097 433 A CA -0.694 51.344 52.037 0.001 0.000 0.849 433 A CB 0.374 19.375 19.000 0.002 0.000 1.142 433 A HN 0.419 nan 8.150 nan 0.000 0.499 434 I N 1.186 121.752 120.570 -0.006 0.000 2.683 434 I HA 0.099 4.266 4.170 -0.004 0.000 0.286 434 I C -2.070 174.040 176.117 -0.012 0.000 1.175 434 I CA -1.669 59.626 61.300 -0.009 0.000 1.429 434 I CB 0.064 38.056 38.000 -0.012 0.000 1.371 434 I HN 0.288 nan 8.210 nan 0.000 0.569 435 P HA 0.084 nan 4.420 nan 0.000 0.256 435 P C 0.804 178.091 177.300 -0.022 0.000 1.173 435 P CA 0.824 63.916 63.100 -0.014 0.000 0.768 435 P CB 0.297 31.989 31.700 -0.012 0.000 0.758 436 G N 2.698 111.482 108.800 -0.026 0.000 2.231 436 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.206 436 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.206 436 G C 0.396 175.273 174.900 -0.039 0.000 0.996 436 G CA -0.168 44.910 45.100 -0.036 0.000 0.645 436 G HN 0.482 nan 8.290 nan 0.000 0.498 437 L N 1.487 122.692 121.223 -0.029 0.000 3.069 437 L HA 0.293 4.631 4.340 -0.004 0.000 0.271 437 L C 2.162 179.020 176.870 -0.019 0.000 1.201 437 L CA 0.508 55.332 54.840 -0.025 0.000 1.015 437 L CB 0.375 42.422 42.059 -0.020 0.000 1.371 437 L HN 0.353 nan 8.230 nan 0.000 0.574 438 E N 1.555 121.742 120.200 -0.021 0.000 2.347 438 E HA -0.059 4.288 4.350 -0.004 0.000 0.196 438 E C 0.659 177.251 176.600 -0.014 0.000 1.008 438 E CA 0.605 57.000 56.400 -0.010 0.000 0.852 438 E CB 0.250 29.949 29.700 -0.001 0.000 0.783 438 E HN 0.472 nan 8.360 nan 0.000 0.505 439 I N 4.377 124.918 120.570 -0.049 0.000 2.307 439 I HA 0.230 4.397 4.170 -0.004 0.000 0.289 439 I C -2.103 174.000 176.117 -0.024 0.000 1.021 439 I CA -2.373 58.880 61.300 -0.078 0.000 1.224 439 I CB 1.408 39.250 38.000 -0.262 0.000 1.376 439 I HN -0.109 nan 8.210 nan 0.000 0.470 440 P HA 0.182 nan 4.420 nan 0.000 0.274 440 P C -0.369 176.968 177.300 0.061 0.000 1.231 440 P CA -0.254 62.867 63.100 0.035 0.000 0.790 440 P CB 1.097 32.819 31.700 0.036 0.000 0.951 444 D N 1.442 121.832 120.400 -0.016 0.000 2.772 444 D HA -0.139 4.498 4.640 -0.004 0.000 0.233 444 D C -1.338 174.943 176.300 -0.031 0.000 1.143 444 D CA 1.204 55.194 54.000 -0.017 0.000 0.700 444 D CB -0.620 40.175 40.800 -0.008 0.000 1.076 444 D HN 0.178 nan 8.370 nan 0.000 0.430 445 V N 0.918 120.809 119.914 -0.038 0.000 2.409 445 V HA 0.387 4.504 4.120 -0.004 0.000 0.290 445 V C 0.436 176.511 176.094 -0.032 0.000 1.017 445 V CA -0.620 61.649 62.300 -0.051 0.000 0.841 445 V CB 1.676 33.447 31.823 -0.086 0.000 1.003 445 V HN 0.229 nan 8.190 nan 0.000 0.426 446 S N 5.357 121.013 115.700 -0.073 0.000 2.549 446 S HA 0.442 4.910 4.470 -0.004 0.000 0.283 446 S C -0.189 174.299 174.600 -0.186 0.000 1.320 446 S CA -0.206 57.931 58.200 -0.104 0.000 1.058 446 S CB 0.096 63.235 63.200 -0.102 0.000 0.882 446 S HN 0.528 nan 8.310 nan 0.000 0.498 447 I N 5.852 126.291 120.570 -0.219 0.000 2.307 447 I HA 0.267 4.434 4.170 -0.004 0.000 0.289 447 I C -0.209 175.711 176.117 -0.328 0.000 1.021 447 I CA -0.461 60.614 61.300 -0.375 0.000 1.224 447 I CB 0.942 38.674 38.000 -0.447 0.000 1.376 447 I HN 0.469 nan 8.210 nan 0.000 0.470 448 L N 5.729 126.708 121.223 -0.407 0.000 2.371 448 L HA 0.418 4.756 4.340 -0.004 0.000 0.272 448 L C 0.900 177.700 176.870 -0.116 0.000 1.124 448 L CA -0.350 54.348 54.840 -0.237 0.000 0.816 448 L CB 1.084 43.001 42.059 -0.237 0.000 1.129 448 L HN 0.660 nan 8.230 nan 0.000 0.448 449 A N 1.887 124.688 122.820 -0.031 0.000 3.181 449 A HA 0.321 4.638 4.320 -0.004 0.000 0.293 449 A C 0.277 177.896 177.584 0.058 0.000 1.346 449 A CA -0.220 51.832 52.037 0.026 0.000 1.018 449 A CB -0.153 18.860 19.000 0.022 0.000 1.093 449 A HN 0.696 nan 8.150 nan 0.000 0.629 450 T N 0.718 115.336 114.554 0.107 0.000 2.936 450 T HA 0.579 4.926 4.350 -0.004 0.000 0.282 450 T C -1.853 172.905 174.700 0.097 0.000 1.003 450 T CA -1.509 60.653 62.100 0.103 0.000 1.005 450 T CB 0.502 69.448 68.868 0.131 0.000 1.097 450 T HN 0.399 nan 8.240 nan 0.000 0.532 454 D N 0.719 121.128 120.400 0.016 0.000 2.414 454 D HA 0.006 4.643 4.640 -0.004 0.000 0.242 454 D C 1.120 177.507 176.300 0.145 0.000 1.129 454 D CA 0.010 54.042 54.000 0.053 0.000 0.885 454 D CB 1.170 41.985 40.800 0.025 0.000 1.198 454 D HN 0.479 nan 8.370 nan 0.000 0.437 455 E N 2.065 122.343 120.200 0.130 0.000 2.187 455 E HA -0.240 4.107 4.350 -0.004 0.000 0.199 455 E C 1.186 177.894 176.600 0.179 0.000 1.004 455 E CA 1.581 58.083 56.400 0.170 0.000 0.813 455 E CB 0.106 29.839 29.700 0.055 0.000 0.736 455 E HN 0.273 nan 8.360 nan 0.000 0.468 456 K N 0.332 120.795 120.400 0.105 0.000 2.211 456 K HA -0.113 4.205 4.320 -0.004 0.000 0.204 456 K C 1.088 177.728 176.600 0.067 0.000 1.047 456 K CA 1.445 57.777 56.287 0.076 0.000 0.935 456 K CB 0.050 32.577 32.500 0.046 0.000 0.728 456 K HN 0.192 nan 8.250 nan 0.000 0.452 457 D N -0.778 119.646 120.400 0.041 0.000 2.328 457 D HA 0.036 4.673 4.640 -0.004 0.000 0.221 457 D C -0.491 175.710 176.300 -0.165 0.000 1.072 457 D CA 0.357 54.315 54.000 -0.070 0.000 0.850 457 D CB 0.222 40.925 40.800 -0.162 0.000 0.922 457 D HN 0.052 nan 8.370 nan 0.000 0.516 458 F N 0.455 120.425 119.950 0.034 0.000 2.469 458 F HA 0.380 4.905 4.527 -0.004 0.000 0.332 458 F C 0.979 176.804 175.800 0.042 0.000 1.103 458 F CA -0.877 57.154 58.000 0.052 0.000 0.979 458 F CB 1.844 40.851 39.000 0.012 0.000 1.137 458 F HN -0.421 nan 8.300 nan 0.000 0.463 459 R N 3.172 123.830 120.500 0.263 0.000 2.754 459 R HA 0.195 4.533 4.340 -0.004 0.000 0.255 459 R C -1.904 174.458 176.300 0.103 0.000 1.723 459 R CA -0.429 55.753 56.100 0.136 0.000 1.596 459 R CB -0.110 30.304 30.300 0.189 0.000 1.424 459 R HN 0.767 nan 8.270 nan 0.000 0.662 460 D N 0.321 120.682 120.400 -0.066 0.000 2.423 460 D HA 0.387 5.024 4.640 -0.004 0.000 0.235 460 D C -0.710 175.322 176.300 -0.446 0.000 1.011 460 D CA -0.432 53.507 54.000 -0.101 0.000 0.963 460 D CB 1.185 42.048 40.800 0.105 0.000 1.349 460 D HN 0.128 nan 8.370 nan 0.000 0.508 461 Y N -1.558 118.684 120.300 -0.097 0.000 2.656 461 Y HA 0.465 5.012 4.550 -0.005 0.000 0.334 461 Y C -0.678 175.173 175.900 -0.081 0.000 1.179 461 Y CA -1.079 56.966 58.100 -0.092 0.000 1.050 461 Y CB 2.035 40.359 38.460 -0.228 0.000 1.308 461 Y HN 0.229 nan 8.280 nan 0.000 0.456 462 I N 3.379 124.036 120.570 0.144 0.000 2.382 462 I HA 0.352 4.520 4.170 -0.004 0.000 0.286 462 I C -1.194 174.893 176.117 -0.049 0.000 1.002 462 I CA -0.495 60.871 61.300 0.112 0.000 1.135 462 I CB 0.981 39.066 38.000 0.141 0.000 1.288 462 I HN 0.299 nan 8.210 nan 0.000 0.448 463 L N 7.272 128.414 121.223 -0.135 0.000 2.275 463 L HA 0.513 4.851 4.340 -0.004 0.000 0.288 463 L C -0.411 176.275 176.870 -0.306 0.000 1.046 463 L CA -0.786 53.863 54.840 -0.318 0.000 0.805 463 L CB 1.563 43.362 42.059 -0.433 0.000 1.193 463 L HN 0.247 nan 8.230 nan 0.000 0.426 464 V N 3.524 123.260 119.914 -0.297 0.000 2.483 464 V HA 0.380 4.497 4.120 -0.004 0.000 0.295 464 V C -0.058 175.842 176.094 -0.324 0.000 1.035 464 V CA -0.432 61.749 62.300 -0.198 0.000 0.896 464 V CB 1.663 33.434 31.823 -0.087 0.000 0.986 464 V HN 0.360 nan 8.190 nan 0.000 0.447 465 F N 6.354 126.174 119.950 -0.217 0.000 2.375 465 F HA 0.355 4.880 4.527 -0.004 0.000 0.333 465 F C -0.622 175.118 175.800 -0.099 0.000 1.104 465 F CA -1.493 56.348 58.000 -0.264 0.000 1.149 465 F CB 0.871 39.647 39.000 -0.373 0.000 1.190 465 F HN 0.384 nan 8.300 nan 0.000 0.533 466 P HA -0.255 nan 4.420 nan 0.000 0.208 466 P C 0.357 177.749 177.300 0.153 0.000 1.180 466 P CA 2.078 65.285 63.100 0.178 0.000 0.935 466 P CB -0.056 31.819 31.700 0.293 0.000 0.785 467 E N -1.174 119.133 120.200 0.178 0.000 2.423 467 E HA 0.134 4.482 4.350 -0.004 0.000 0.198 467 E C 0.065 176.703 176.600 0.064 0.000 1.038 467 E CA -0.444 56.025 56.400 0.115 0.000 1.011 467 E CB -1.151 28.624 29.700 0.125 0.000 1.118 467 E HN 0.171 nan 8.360 nan 0.000 0.451 468 N N -0.395 118.347 118.700 0.069 0.000 2.747 468 N HA -0.273 4.464 4.740 -0.004 0.000 0.249 468 N C 0.885 176.321 175.510 -0.123 0.000 1.107 468 N CA 0.267 53.319 53.050 0.003 0.000 0.707 468 N CB -0.786 37.695 38.487 -0.010 0.000 1.054 468 N HN 0.499 nan 8.380 nan 0.000 0.555 469 A N -0.710 122.028 122.820 -0.136 0.000 2.076 469 A HA 0.027 4.344 4.320 -0.004 0.000 0.220 469 A C 0.480 177.513 177.584 -0.919 0.000 1.160 469 A CA 1.305 53.122 52.037 -0.367 0.000 0.653 469 A CB -0.008 18.925 19.000 -0.112 0.000 0.801 469 A HN 0.371 nan 8.150 nan 0.000 0.455 470 F N -1.544 117.958 119.950 -0.746 0.000 2.613 470 F HA 0.460 4.985 4.527 -0.004 0.000 0.310 470 F C -2.475 172.962 175.800 -0.605 0.000 1.085 470 F CA -2.494 54.930 58.000 -0.959 0.000 0.945 470 F CB 1.886 39.619 39.000 -2.112 0.000 1.298 470 F HN -0.205 nan 8.300 nan 0.000 0.455 471 P HA 0.153 nan 4.420 nan 0.000 0.275 471 P C -2.689 174.641 177.300 0.050 0.000 1.228 471 P CA -1.229 61.853 63.100 -0.029 0.000 0.786 471 P CB 0.224 31.924 31.700 0.002 0.000 0.927 472 P HA 0.133 nan 4.420 nan 0.000 0.266 472 P C -0.352 176.998 177.300 0.084 0.000 1.195 472 P CA 0.490 63.642 63.100 0.086 0.000 0.768 472 P CB 0.661 32.395 31.700 0.055 0.000 0.838 473 I N 2.886 123.496 120.570 0.066 0.000 2.582 473 I HA 0.340 4.508 4.170 -0.004 0.000 0.292 473 I C -1.213 174.995 176.117 0.152 0.000 1.066 473 I CA -1.433 59.935 61.300 0.112 0.000 1.053 473 I CB 1.868 39.922 38.000 0.092 0.000 1.241 473 I HN 0.220 nan 8.210 nan 0.000 0.421 474 Y N 7.496 127.861 120.300 0.107 0.000 2.313 474 Y HA 0.628 5.176 4.550 -0.004 0.000 0.332 474 Y C -1.188 174.840 175.900 0.212 0.000 1.071 474 Y CA -0.153 58.038 58.100 0.151 0.000 1.169 474 Y CB 1.378 39.938 38.460 0.166 0.000 1.192 474 Y HN 0.365 nan 8.280 nan 0.000 0.487 475 V N 8.595 128.273 119.914 -0.394 0.000 2.760 475 V HA 0.557 4.674 4.120 -0.004 0.000 0.309 475 V C -2.027 173.930 176.094 -0.229 0.000 1.077 475 V CA -0.723 61.455 62.300 -0.204 0.000 0.910 475 V CB 1.706 33.521 31.823 -0.013 0.000 1.008 475 V HN 0.734 nan 8.190 nan 0.000 0.424 476 Y N 5.437 125.699 120.300 -0.064 0.000 2.361 476 Y HA 0.842 5.389 4.550 -0.004 0.000 0.337 476 Y C -1.091 175.052 175.900 0.406 0.000 0.965 476 Y CA -1.311 56.864 58.100 0.125 0.000 1.091 476 Y CB 1.200 39.771 38.460 0.185 0.000 1.182 476 Y HN 0.508 nan 8.280 nan 0.000 0.450 477 L N 3.480 124.932 121.223 0.383 0.000 2.334 477 L HA 0.662 4.999 4.340 -0.004 0.000 0.270 477 L C 0.352 177.434 176.870 0.353 0.000 1.018 477 L CA -1.299 53.711 54.840 0.284 0.000 0.811 477 L CB 2.051 44.228 42.059 0.196 0.000 1.271 477 L HN 0.861 nan 8.230 nan 0.000 0.443 478 S N -0.119 115.631 115.700 0.083 0.000 2.600 478 S HA 0.219 4.686 4.470 -0.004 0.000 0.265 478 S C -0.113 174.551 174.600 0.107 0.000 1.325 478 S CA -0.813 57.456 58.200 0.114 0.000 1.002 478 S CB 0.742 63.873 63.200 -0.115 0.000 0.921 478 S HN 0.506 nan 8.310 nan 0.000 0.554 479 K N 0.475 120.938 120.400 0.106 0.000 2.527 479 K HA 0.083 4.400 4.320 -0.004 0.000 0.278 479 K C 0.239 176.867 176.600 0.047 0.000 0.981 479 K CA -0.063 56.270 56.287 0.076 0.000 1.009 479 K CB 0.124 32.659 32.500 0.057 0.000 0.895 479 K HN 0.545 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 4.337 4.340 -0.004 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