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 3c6h_1_B DATA FIRST_RESID 359 DATA SEQUENCE GTLIRATTLS RLSFIDVVND NGFYQFEKPK EGRKYVATLD CSEXXXXDYH DATA SEQUENCE ALQIIDITEF PYKQVAVYHS NTTSHFILPD IVFKYLMMYN ECPVYIELNS DATA SEQUENCE TGVSIAKSLA MDLEYDNIIC DSFIDLGMKQ SKRSKAMGCS ALKDLIEKDK DATA SEQUENCE LIINHKGTIQ ELRTFSEKXX XXXXXXXFHD DLVMSLVIFG WLTTQEKFAE DATA SEQUENCE YAG 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 359 G HA2 0.000 nan 3.960 nan 0.000 0.244 359 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 359 G C 0.000 174.870 174.900 -0.049 0.000 0.946 359 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 360 T N 0.457 114.987 114.554 -0.040 0.000 2.934 360 T HA 0.069 4.422 4.350 0.005 0.000 0.321 360 T C 1.662 176.361 174.700 -0.002 0.000 1.080 360 T CA 0.211 62.295 62.100 -0.026 0.000 1.132 360 T CB 1.229 70.096 68.868 -0.003 0.000 1.039 360 T HN 1.038 nan 8.240 nan 0.000 0.543 361 L N 1.382 122.626 121.223 0.034 0.000 2.265 361 L HA 0.165 4.508 4.340 0.005 0.000 0.215 361 L C 0.122 177.035 176.870 0.071 0.000 1.117 361 L CA 1.313 56.197 54.840 0.073 0.000 0.782 361 L CB -0.419 41.767 42.059 0.211 0.000 0.914 361 L HN 0.746 nan 8.230 nan 0.000 0.441 362 I N 0.378 120.987 120.570 0.066 0.000 2.362 362 I HA 0.281 4.454 4.170 0.005 0.000 0.289 362 I C 0.113 176.244 176.117 0.024 0.000 0.994 362 I CA -1.050 60.277 61.300 0.044 0.000 1.158 362 I CB 0.995 39.021 38.000 0.043 0.000 1.315 362 I HN 0.101 nan 8.210 nan 0.000 0.451 363 R N 4.642 125.153 120.500 0.017 0.000 2.504 363 R HA 0.182 4.525 4.340 0.005 0.000 0.291 363 R C 0.882 177.186 176.300 0.006 0.000 0.974 363 R CA 0.455 56.560 56.100 0.009 0.000 1.077 363 R CB 0.287 30.591 30.300 0.007 0.000 0.926 363 R HN 0.815 nan 8.270 nan 0.000 0.407 364 A N 3.271 126.092 122.820 0.002 0.000 1.986 364 A HA -0.237 4.086 4.320 0.005 0.000 0.220 364 A C 2.182 179.766 177.584 0.000 0.000 1.171 364 A CA 2.036 54.073 52.037 0.000 0.000 0.640 364 A CB -0.930 18.068 19.000 -0.002 0.000 0.811 364 A HN 0.979 nan 8.150 nan 0.000 0.451 365 T N -4.667 109.887 114.554 0.000 0.000 3.098 365 T HA -0.014 4.338 4.350 0.005 0.000 0.266 365 T C 1.288 175.988 174.700 -0.000 0.000 1.145 365 T CA 1.954 64.053 62.100 -0.000 0.000 1.092 365 T CB -0.326 68.542 68.868 -0.001 0.000 0.908 365 T HN 0.268 nan 8.240 nan 0.000 0.526 366 T N 0.317 114.872 114.554 0.002 0.000 2.955 366 T HA 0.423 4.776 4.350 0.005 0.000 0.251 366 T C 1.601 176.301 174.700 0.000 0.000 1.002 366 T CA -0.254 61.847 62.100 0.002 0.000 0.970 366 T CB 0.057 68.929 68.868 0.006 0.000 1.091 366 T HN 0.254 nan 8.240 nan 0.000 0.495 367 L N 1.592 122.815 121.223 0.001 0.000 2.044 367 L HA -0.040 4.303 4.340 0.005 0.000 0.205 367 L C 2.856 179.725 176.870 -0.001 0.000 1.075 367 L CA 1.459 56.299 54.840 -0.001 0.000 0.747 367 L CB -0.636 41.422 42.059 -0.001 0.000 0.903 367 L HN 0.343 nan 8.230 nan 0.000 0.435 368 S N 0.111 115.811 115.700 -0.001 0.000 2.400 368 S HA -0.207 4.266 4.470 0.005 0.000 0.232 368 S C 1.907 176.504 174.600 -0.004 0.000 1.025 368 S CA 0.927 59.126 58.200 -0.000 0.000 0.993 368 S CB -0.434 62.765 63.200 -0.001 0.000 0.808 368 S HN 0.410 nan 8.310 nan 0.000 0.478 369 R N 0.485 120.981 120.500 -0.007 0.000 2.310 369 R HA 0.359 4.702 4.340 0.005 0.000 0.202 369 R C -0.239 176.050 176.300 -0.017 0.000 0.933 369 R CA -0.048 56.044 56.100 -0.013 0.000 1.054 369 R CB -0.216 30.077 30.300 -0.012 0.000 0.985 369 R HN 0.410 nan 8.270 nan 0.000 0.489 370 L N 1.634 122.850 121.223 -0.011 0.000 2.305 370 L HA 0.200 4.543 4.340 0.005 0.000 0.281 370 L C 0.265 177.132 176.870 -0.006 0.000 1.085 370 L CA -0.297 54.536 54.840 -0.013 0.000 0.813 370 L CB 1.359 43.413 42.059 -0.009 0.000 1.157 370 L HN 0.076 nan 8.230 nan 0.000 0.436 371 S N 2.243 117.923 115.700 -0.033 0.000 2.568 371 S HA 0.784 5.257 4.470 0.005 0.000 0.293 371 S C -0.721 173.839 174.600 -0.068 0.000 1.089 371 S CA -0.832 57.317 58.200 -0.085 0.000 0.945 371 S CB 1.915 65.016 63.200 -0.165 0.000 1.077 371 S HN 0.380 nan 8.310 nan 0.000 0.485 372 F N -0.481 119.406 119.950 -0.105 0.000 2.523 372 F HA 0.794 5.323 4.527 0.003 0.000 0.329 372 F C -0.771 174.988 175.800 -0.068 0.000 1.061 372 F CA -1.706 56.213 58.000 -0.135 0.000 0.967 372 F CB 0.659 39.566 39.000 -0.155 0.000 1.218 372 F HN 0.470 nan 8.300 nan 0.000 0.480 373 I N 2.014 122.639 120.570 0.093 0.000 2.306 373 I HA 0.118 4.291 4.170 0.005 0.000 0.288 373 I C -0.465 175.885 176.117 0.388 0.000 1.036 373 I CA -0.422 60.963 61.300 0.142 0.000 1.221 373 I CB 0.732 38.848 38.000 0.193 0.000 1.385 373 I HN 0.599 nan 8.210 nan 0.000 0.472 374 D N 7.227 127.838 120.400 0.351 0.000 2.482 374 D HA 0.110 4.753 4.640 0.005 0.000 0.244 374 D C -0.017 176.449 176.300 0.277 0.000 1.242 374 D CA -0.021 54.226 54.000 0.412 0.000 1.097 374 D CB 0.173 41.190 40.800 0.362 0.000 1.109 374 D HN 0.269 nan 8.370 nan 0.000 0.510 375 V N 1.235 121.338 119.914 0.316 0.000 2.863 375 V HA 0.510 4.633 4.120 0.005 0.000 0.307 375 V C 0.746 176.918 176.094 0.130 0.000 1.061 375 V CA -1.030 61.369 62.300 0.165 0.000 1.024 375 V CB 1.300 33.139 31.823 0.025 0.000 1.049 375 V HN 0.210 nan 8.190 nan 0.000 0.471 376 V N 1.308 121.240 119.914 0.030 0.000 2.811 376 V HA 0.342 4.465 4.120 0.005 0.000 0.302 376 V C 0.514 176.525 176.094 -0.137 0.000 1.063 376 V CA -0.352 61.942 62.300 -0.010 0.000 1.088 376 V CB 1.043 32.854 31.823 -0.021 0.000 0.982 376 V HN 1.105 nan 8.190 nan 0.000 0.485 377 N N 3.370 121.954 118.700 -0.193 0.000 2.415 377 N HA 0.052 4.794 4.740 0.005 0.000 0.250 377 N C -0.430 174.899 175.510 -0.302 0.000 1.127 377 N CA -0.041 52.697 53.050 -0.519 0.000 0.945 377 N CB 0.768 39.016 38.487 -0.399 0.000 1.196 377 N HN 0.971 nan 8.380 nan 0.000 0.499 378 D N 3.712 123.954 120.400 -0.263 0.000 2.631 378 D HA 0.134 4.777 4.640 0.005 0.000 0.227 378 D C -0.466 175.861 176.300 0.046 0.000 1.146 378 D CA -0.058 53.915 54.000 -0.045 0.000 1.009 378 D CB -0.894 39.944 40.800 0.063 0.000 1.057 378 D HN 0.459 nan 8.370 nan 0.000 0.509 379 N N 2.365 121.062 118.700 -0.005 0.000 2.806 379 N HA -0.147 4.596 4.740 0.005 0.000 0.248 379 N C 0.823 176.396 175.510 0.106 0.000 1.081 379 N CA 0.913 54.004 53.050 0.068 0.000 0.680 379 N CB -1.173 37.397 38.487 0.138 0.000 0.941 379 N HN 0.713 nan 8.380 nan 0.000 0.554 380 G N -0.475 108.268 108.800 -0.095 0.000 2.162 380 G HA2 -0.329 3.633 3.960 0.005 0.000 0.260 380 G HA3 -0.329 3.633 3.960 0.005 0.000 0.260 380 G C -0.224 174.589 174.900 -0.145 0.000 0.976 380 G CA 0.544 45.519 45.100 -0.208 0.000 0.655 380 G HN 0.547 nan 8.290 nan 0.000 0.533 381 F N 1.788 121.588 119.950 -0.250 0.000 2.403 381 F HA 0.718 5.248 4.527 0.005 0.000 0.355 381 F C -0.454 175.114 175.800 -0.387 0.000 1.119 381 F CA -2.362 55.538 58.000 -0.166 0.000 1.007 381 F CB 0.715 39.683 39.000 -0.053 0.000 1.194 381 F HN 0.091 nan 8.300 nan 0.000 0.443 382 Y N 4.521 124.338 120.300 -0.805 0.000 2.331 382 Y HA 0.435 4.987 4.550 0.003 0.000 0.338 382 Y C -0.113 174.967 175.900 -1.366 0.000 0.992 382 Y CA -0.761 56.796 58.100 -0.905 0.000 1.121 382 Y CB 1.499 39.605 38.460 -0.589 0.000 1.184 382 Y HN 0.534 nan 8.280 nan 0.000 0.469 383 Q N 3.180 122.307 119.800 -1.122 0.000 2.339 383 Q HA 0.355 4.698 4.340 0.005 0.000 0.268 383 Q C -1.019 174.572 176.000 -0.681 0.000 1.027 383 Q CA -0.427 54.868 55.803 -0.846 0.000 0.759 383 Q CB 0.650 29.067 28.738 -0.534 0.000 1.244 383 Q HN 0.804 nan 8.270 nan 0.000 0.464 384 F N 1.480 121.392 119.950 -0.062 0.000 2.530 384 F HA 0.301 4.829 4.527 0.003 0.000 0.292 384 F C 0.535 176.354 175.800 0.032 0.000 1.109 384 F CA 0.130 58.128 58.000 -0.003 0.000 1.450 384 F CB 0.713 39.710 39.000 -0.005 0.000 1.114 384 F HN 0.434 nan 8.300 nan 0.000 0.560 385 E N 0.583 120.897 120.200 0.189 0.000 2.278 385 E HA 0.225 4.578 4.350 0.005 0.000 0.272 385 E C -0.706 176.029 176.600 0.226 0.000 0.890 385 E CA -0.760 55.757 56.400 0.196 0.000 0.770 385 E CB 1.565 31.404 29.700 0.231 0.000 1.212 385 E HN -0.192 nan 8.360 nan 0.000 0.415 386 K N 2.954 123.443 120.400 0.148 0.000 2.168 386 K HA 0.313 4.635 4.320 0.005 0.000 0.258 386 K C -2.251 174.380 176.600 0.051 0.000 1.010 386 K CA -1.664 54.661 56.287 0.063 0.000 0.929 386 K CB 0.287 32.802 32.500 0.025 0.000 0.998 386 K HN 0.367 nan 8.250 nan 0.000 0.479 387 P HA 0.168 nan 4.420 nan 0.000 0.271 387 P C -1.084 176.255 177.300 0.065 0.000 1.218 387 P CA -0.128 62.887 63.100 -0.141 0.000 0.780 387 P CB 0.594 31.971 31.700 -0.539 0.000 0.901 388 K N 1.454 121.982 120.400 0.214 0.000 2.535 388 K HA 0.268 4.590 4.320 0.005 0.000 0.250 388 K C -0.373 176.307 176.600 0.133 0.000 0.948 388 K CA -0.640 55.732 56.287 0.141 0.000 0.796 388 K CB 2.184 34.766 32.500 0.137 0.000 1.216 388 K HN 0.364 nan 8.250 nan 0.000 0.432 389 E N 0.630 120.878 120.200 0.081 0.000 2.452 389 E HA 0.050 4.403 4.350 0.005 0.000 0.261 389 E C 0.815 177.442 176.600 0.043 0.000 0.987 389 E CA 1.084 57.522 56.400 0.062 0.000 0.926 389 E CB 0.514 30.238 29.700 0.040 0.000 0.934 389 E HN 0.922 nan 8.360 nan 0.000 0.452 390 G N 3.159 111.975 108.800 0.028 0.000 2.218 390 G HA2 -0.193 3.770 3.960 0.005 0.000 0.216 390 G HA3 -0.193 3.770 3.960 0.005 0.000 0.216 390 G C 0.099 174.977 174.900 -0.036 0.000 0.994 390 G CA -0.516 44.585 45.100 0.002 0.000 0.637 390 G HN 0.359 nan 8.290 nan 0.000 0.505 391 R N 0.524 120.982 120.500 -0.070 0.000 2.474 391 R HA 0.598 4.941 4.340 0.005 0.000 0.295 391 R C -0.421 175.660 176.300 -0.364 0.000 0.980 391 R CA -0.663 55.297 56.100 -0.234 0.000 0.934 391 R CB 1.243 31.350 30.300 -0.321 0.000 1.101 391 R HN 0.030 nan 8.270 nan 0.000 0.469 392 K N 3.080 123.264 120.400 -0.361 0.000 2.213 392 K HA 0.332 4.655 4.320 0.005 0.000 0.270 392 K C -0.448 175.926 176.600 -0.376 0.000 1.002 392 K CA -0.398 55.733 56.287 -0.261 0.000 0.868 392 K CB 0.943 33.365 32.500 -0.131 0.000 1.093 392 K HN 0.398 nan 8.250 nan 0.000 0.454 393 Y N 0.026 120.358 120.300 0.054 0.000 2.654 393 Y HA 0.651 5.204 4.550 0.005 0.000 0.327 393 Y C 0.110 176.021 175.900 0.019 0.000 1.122 393 Y CA -1.012 57.103 58.100 0.025 0.000 1.227 393 Y CB 1.545 40.033 38.460 0.046 0.000 1.370 393 Y HN 0.182 nan 8.280 nan 0.000 0.528 394 V N -0.001 120.025 119.914 0.185 0.000 3.077 394 V HA 0.828 4.951 4.120 0.005 0.000 0.299 394 V C -1.681 174.448 176.094 0.058 0.000 1.276 394 V CA -0.690 61.678 62.300 0.114 0.000 0.993 394 V CB 1.972 33.913 31.823 0.196 0.000 1.076 394 V HN 0.929 nan 8.190 nan 0.000 0.434 395 A N 2.832 125.686 122.820 0.056 0.000 2.393 395 A HA 0.969 5.292 4.320 0.005 0.000 0.306 395 A C -0.389 177.248 177.584 0.089 0.000 1.050 395 A CA -0.051 52.005 52.037 0.032 0.000 0.724 395 A CB 2.013 21.022 19.000 0.016 0.000 1.248 395 A HN 1.284 nan 8.150 nan 0.000 0.424 396 T N -0.460 114.138 114.554 0.075 0.000 2.887 396 T HA 0.699 5.052 4.350 0.005 0.000 0.288 396 T C -0.923 173.812 174.700 0.057 0.000 1.021 396 T CA -0.656 61.508 62.100 0.106 0.000 1.000 396 T CB 1.390 70.341 68.868 0.139 0.000 1.034 396 T HN 1.210 nan 8.240 nan 0.000 0.467 397 L N 1.586 122.834 121.223 0.042 0.000 2.410 397 L HA 0.744 5.087 4.340 0.005 0.000 0.270 397 L C -1.541 175.336 176.870 0.013 0.000 0.983 397 L CA -0.491 54.369 54.840 0.034 0.000 0.822 397 L CB 2.029 44.103 42.059 0.026 0.000 1.285 397 L HN 0.954 nan 8.230 nan 0.000 0.409 398 D N 3.838 124.261 120.400 0.038 0.000 2.453 398 D HA 0.410 5.052 4.640 0.005 0.000 0.238 398 D C -1.061 175.281 176.300 0.070 0.000 1.088 398 D CA -0.171 53.855 54.000 0.042 0.000 0.854 398 D CB 0.786 41.621 40.800 0.058 0.000 1.076 398 D HN 0.687 nan 8.370 nan 0.000 0.533 399 C N 2.942 122.249 119.300 0.012 0.000 2.452 399 C HA 0.497 4.960 4.460 0.005 0.000 0.379 399 C C 0.779 175.840 174.990 0.119 0.000 1.275 399 C CA -0.898 58.106 59.018 -0.022 0.000 2.056 399 C CB 0.094 27.741 27.740 -0.155 0.000 2.506 399 C HN 0.755 nan 8.230 nan 0.000 0.560 400 S N 3.018 118.942 115.700 0.374 0.000 2.537 400 S HA 0.126 4.599 4.470 0.005 0.000 0.286 400 S C -0.103 174.530 174.600 0.055 0.000 1.299 400 S CA -0.221 58.101 58.200 0.204 0.000 1.067 400 S CB 0.316 63.580 63.200 0.108 0.000 0.864 400 S HN 0.767 nan 8.310 nan 0.000 0.494 407 Y N 1.005 121.406 120.300 0.168 0.000 2.496 407 Y HA 0.487 5.040 4.550 0.005 0.000 0.331 407 Y C 0.839 176.872 175.900 0.222 0.000 1.140 407 Y CA -0.636 57.535 58.100 0.118 0.000 1.166 407 Y CB 1.483 40.063 38.460 0.199 0.000 1.249 407 Y HN 0.278 nan 8.280 nan 0.000 0.479 408 H N 0.591 119.835 119.070 0.291 0.000 2.511 408 H HA 0.660 5.219 4.556 0.005 0.000 0.346 408 H C -0.833 174.675 175.328 0.300 0.000 1.128 408 H CA -0.657 55.537 56.048 0.244 0.000 1.342 408 H CB 1.050 30.970 29.762 0.263 0.000 1.470 408 H HN 0.664 nan 8.280 nan 0.000 0.546 409 A N 3.980 126.997 122.820 0.329 0.000 2.499 409 A HA 0.296 4.619 4.320 0.005 0.000 0.280 409 A C -1.484 176.183 177.584 0.138 0.000 1.135 409 A CA -0.496 51.656 52.037 0.192 0.000 0.744 409 A CB 0.539 19.585 19.000 0.078 0.000 1.213 409 A HN 0.475 nan 8.150 nan 0.000 0.434 410 L N 2.358 123.689 121.223 0.181 0.000 2.276 410 L HA 0.463 4.806 4.340 0.005 0.000 0.286 410 L C -0.472 176.416 176.870 0.030 0.000 1.024 410 L CA 0.116 55.034 54.840 0.130 0.000 0.826 410 L CB 1.318 43.503 42.059 0.211 0.000 1.211 410 L HN 0.657 nan 8.230 nan 0.000 0.422 411 Q N 6.125 125.908 119.800 -0.028 0.000 2.278 411 Q HA 0.482 4.824 4.340 0.005 0.000 0.257 411 Q C -0.914 175.006 176.000 -0.134 0.000 0.928 411 Q CA -0.172 55.566 55.803 -0.108 0.000 0.932 411 Q CB 2.442 31.098 28.738 -0.137 0.000 1.221 411 Q HN 0.610 nan 8.270 nan 0.000 0.434 412 I N 4.289 124.742 120.570 -0.195 0.000 2.382 412 I HA 0.436 4.609 4.170 0.005 0.000 0.286 412 I C -0.156 175.804 176.117 -0.263 0.000 1.002 412 I CA -0.566 60.574 61.300 -0.266 0.000 1.135 412 I CB 1.190 38.900 38.000 -0.482 0.000 1.288 412 I HN 0.369 nan 8.210 nan 0.000 0.448 413 I N 4.794 125.244 120.570 -0.201 0.000 2.493 413 I HA 0.277 4.450 4.170 0.005 0.000 0.298 413 I C -0.304 175.857 176.117 0.073 0.000 0.998 413 I CA -0.642 60.552 61.300 -0.178 0.000 1.137 413 I CB 2.136 39.816 38.000 -0.533 0.000 1.310 413 I HN 0.471 nan 8.210 nan 0.000 0.445 414 D N 6.430 126.901 120.400 0.119 0.000 2.347 414 D HA 0.261 4.904 4.640 0.005 0.000 0.235 414 D C 0.612 176.909 176.300 -0.005 0.000 1.149 414 D CA -0.238 53.818 54.000 0.093 0.000 0.850 414 D CB 1.083 41.975 40.800 0.153 0.000 1.061 414 D HN 0.510 nan 8.370 nan 0.000 0.487 415 I N 0.505 121.004 120.570 -0.117 0.000 3.928 415 I HA 0.062 4.234 4.170 0.005 0.000 0.335 415 I C 1.312 177.408 176.117 -0.034 0.000 1.325 415 I CA -0.366 60.799 61.300 -0.225 0.000 1.107 415 I CB 0.052 37.876 38.000 -0.294 0.000 1.014 415 I HN 0.028 nan 8.210 nan 0.000 0.400 416 T N 2.343 116.866 114.554 -0.053 0.000 2.649 416 T HA -0.203 4.150 4.350 0.005 0.000 0.268 416 T C 0.782 175.513 174.700 0.052 0.000 1.036 416 T CA 2.169 64.247 62.100 -0.037 0.000 1.157 416 T CB -0.334 68.495 68.868 -0.065 0.000 0.861 416 T HN 0.806 nan 8.240 nan 0.000 0.445 417 E N -0.403 119.864 120.200 0.113 0.000 2.401 417 E HA 0.161 4.514 4.350 0.005 0.000 0.283 417 E C -1.533 175.092 176.600 0.043 0.000 1.053 417 E CA -0.803 55.674 56.400 0.128 0.000 0.842 417 E CB -0.101 29.672 29.700 0.121 0.000 1.222 417 E HN 0.219 nan 8.360 nan 0.000 0.429 418 F N 2.462 122.360 119.950 -0.087 0.000 2.607 418 F HA 0.231 4.761 4.527 0.004 0.000 0.374 418 F C -1.158 174.581 175.800 -0.102 0.000 1.104 418 F CA -0.223 57.620 58.000 -0.262 0.000 1.296 418 F CB 0.160 38.998 39.000 -0.270 0.000 1.085 418 F HN 0.176 nan 8.300 nan 0.000 0.584 419 P HA 0.178 nan 4.420 nan 0.000 0.284 419 P C -1.365 175.908 177.300 -0.045 0.000 1.258 419 P CA -0.472 62.606 63.100 -0.035 0.000 0.824 419 P CB 0.699 32.416 31.700 0.027 0.000 1.038 420 Y N 0.669 120.955 120.300 -0.025 0.000 2.336 420 Y HA 0.278 4.830 4.550 0.004 0.000 0.331 420 Y C 1.180 177.061 175.900 -0.032 0.000 1.211 420 Y CA 0.027 58.099 58.100 -0.047 0.000 1.346 420 Y CB 0.531 38.978 38.460 -0.022 0.000 1.271 420 Y HN 0.191 nan 8.280 nan 0.000 0.538 421 K N 1.719 122.201 120.400 0.137 0.000 2.376 421 K HA 0.257 4.580 4.320 0.005 0.000 0.257 421 K C -0.871 175.727 176.600 -0.004 0.000 0.939 421 K CA -0.971 55.349 56.287 0.055 0.000 0.809 421 K CB 2.040 34.590 32.500 0.083 0.000 1.121 421 K HN 0.563 nan 8.250 nan 0.000 0.425 422 Q N 3.026 122.783 119.800 -0.072 0.000 2.300 422 Q HA 0.054 4.397 4.340 0.005 0.000 0.262 422 Q C 0.532 176.528 176.000 -0.006 0.000 1.109 422 Q CA -0.236 55.498 55.803 -0.114 0.000 0.905 422 Q CB 0.617 29.249 28.738 -0.175 0.000 1.280 422 Q HN 0.689 nan 8.270 nan 0.000 0.426 423 V N 0.919 120.838 119.914 0.007 0.000 3.565 423 V HA 0.592 4.715 4.120 0.005 0.000 0.260 423 V C 0.326 176.462 176.094 0.071 0.000 1.231 423 V CA 0.567 62.924 62.300 0.095 0.000 1.100 423 V CB 0.155 32.008 31.823 0.049 0.000 0.807 423 V HN 0.608 nan 8.190 nan 0.000 0.454 424 A N -0.591 122.178 122.820 -0.084 0.000 2.606 424 A HA 0.855 5.177 4.320 0.005 0.000 0.293 424 A C -1.252 176.239 177.584 -0.155 0.000 1.082 424 A CA -0.386 51.527 52.037 -0.207 0.000 0.685 424 A CB 2.215 21.038 19.000 -0.295 0.000 1.284 424 A HN 0.562 nan 8.150 nan 0.000 0.408 425 V N 0.576 120.362 119.914 -0.214 0.000 2.932 425 V HA 0.504 4.627 4.120 0.005 0.000 0.307 425 V C -1.729 174.374 176.094 0.015 0.000 1.147 425 V CA -0.469 61.730 62.300 -0.168 0.000 0.951 425 V CB 2.081 33.618 31.823 -0.476 0.000 1.031 425 V HN 0.991 nan 8.190 nan 0.000 0.426 426 Y N 3.441 123.747 120.300 0.010 0.000 2.331 426 Y HA 0.640 5.193 4.550 0.005 0.000 0.334 426 Y C -0.583 175.473 175.900 0.259 0.000 0.960 426 Y CA -0.426 57.779 58.100 0.175 0.000 1.130 426 Y CB 1.257 39.820 38.460 0.171 0.000 1.164 426 Y HN 0.804 nan 8.280 nan 0.000 0.458 427 H N 4.479 123.344 119.070 -0.342 0.000 2.744 427 H HA 0.624 5.182 4.556 0.004 0.000 0.339 427 H C -1.472 173.768 175.328 -0.147 0.000 1.004 427 H CA -0.409 55.559 56.048 -0.133 0.000 1.257 427 H CB 1.537 31.297 29.762 -0.003 0.000 1.552 427 H HN 0.685 nan 8.280 nan 0.000 0.522 428 S N 2.966 118.679 115.700 0.022 0.000 2.552 428 S HA 0.100 4.573 4.470 0.005 0.000 0.272 428 S C -0.725 173.761 174.600 -0.190 0.000 1.150 428 S CA -0.712 57.455 58.200 -0.055 0.000 0.849 428 S CB 1.032 64.130 63.200 -0.170 0.000 1.113 428 S HN 0.924 nan 8.310 nan 0.000 0.458 429 N N 0.459 118.894 118.700 -0.442 0.000 2.118 429 N HA 0.080 4.822 4.740 0.005 0.000 0.226 429 N C 0.308 175.589 175.510 -0.382 0.000 1.305 429 N CA 0.464 53.120 53.050 -0.657 0.000 0.890 429 N CB 0.333 38.102 38.487 -1.196 0.000 1.118 429 N HN 0.557 nan 8.380 nan 0.000 0.511 430 T N -2.671 111.738 114.554 -0.242 0.000 3.293 430 T HA 0.331 4.683 4.350 0.005 0.000 0.276 430 T C -0.332 174.333 174.700 -0.058 0.000 1.003 430 T CA -0.285 61.736 62.100 -0.132 0.000 0.916 430 T CB -0.384 68.432 68.868 -0.087 0.000 1.134 430 T HN -0.083 nan 8.240 nan 0.000 0.530 431 T N 1.967 116.482 114.554 -0.066 0.000 2.792 431 T HA 0.495 4.848 4.350 0.005 0.000 0.280 431 T C -0.077 174.657 174.700 0.056 0.000 0.990 431 T CA -0.468 61.670 62.100 0.063 0.000 0.960 431 T CB 1.635 70.645 68.868 0.236 0.000 0.939 431 T HN 0.317 nan 8.240 nan 0.000 0.439 432 S N 1.846 117.590 115.700 0.073 0.000 2.546 432 S HA -0.040 4.433 4.470 0.005 0.000 0.290 432 S C 1.478 176.115 174.600 0.062 0.000 1.262 432 S CA -0.136 58.091 58.200 0.046 0.000 1.083 432 S CB -0.130 63.122 63.200 0.086 0.000 0.859 432 S HN 0.905 nan 8.310 nan 0.000 0.495 433 H N 4.279 123.225 119.070 -0.206 0.000 2.431 433 H HA -0.172 4.387 4.556 0.004 0.000 0.297 433 H C 0.618 175.788 175.328 -0.264 0.000 1.115 433 H CA 2.074 57.971 56.048 -0.253 0.000 1.277 433 H CB -0.047 29.417 29.762 -0.497 0.000 1.372 433 H HN 0.791 nan 8.280 nan 0.000 0.516 434 F N -0.023 119.915 119.950 -0.019 0.000 2.710 434 F HA 0.070 4.599 4.527 0.005 0.000 0.298 434 F C 2.257 178.041 175.800 -0.027 0.000 1.137 434 F CA 0.318 58.249 58.000 -0.114 0.000 1.444 434 F CB -0.033 38.898 39.000 -0.115 0.000 1.111 434 F HN 0.226 nan 8.300 nan 0.000 0.580 435 I N -1.002 119.654 120.570 0.143 0.000 4.070 435 I HA 0.008 4.180 4.170 0.005 0.000 0.328 435 I C 1.842 178.002 176.117 0.072 0.000 1.298 435 I CA 0.203 61.561 61.300 0.097 0.000 1.173 435 I CB 0.130 38.185 38.000 0.090 0.000 1.051 435 I HN 0.041 nan 8.210 nan 0.000 0.409 436 L N 2.902 124.188 121.223 0.106 0.000 2.012 436 L HA -0.044 4.299 4.340 0.005 0.000 0.210 436 L C -0.817 176.057 176.870 0.007 0.000 1.073 436 L CA 2.524 57.413 54.840 0.081 0.000 0.748 436 L CB -1.693 40.425 42.059 0.099 0.000 0.891 436 L HN 0.083 nan 8.230 nan 0.000 0.431 437 P HA -0.156 nan 4.420 nan 0.000 0.217 437 P C 0.946 178.243 177.300 -0.004 0.000 1.148 437 P CA 1.726 64.831 63.100 0.008 0.000 0.828 437 P CB -0.101 31.612 31.700 0.021 0.000 0.783 438 D N -1.299 119.088 120.400 -0.022 0.000 2.162 438 D HA -0.070 4.573 4.640 0.005 0.000 0.203 438 D C 1.966 178.213 176.300 -0.089 0.000 0.967 438 D CA 0.792 54.778 54.000 -0.025 0.000 0.840 438 D CB -0.208 40.565 40.800 -0.047 0.000 0.972 438 D HN 0.053 nan 8.370 nan 0.000 0.482 439 I N 1.391 121.867 120.570 -0.157 0.000 2.076 439 I HA -0.232 3.941 4.170 0.005 0.000 0.237 439 I C 2.713 178.606 176.117 -0.374 0.000 1.059 439 I CA 0.872 61.971 61.300 -0.335 0.000 1.317 439 I CB -1.253 36.541 38.000 -0.342 0.000 1.037 439 I HN -0.101 nan 8.210 nan 0.000 0.398 440 V N 1.047 120.836 119.914 -0.209 0.000 2.250 440 V HA -0.346 3.776 4.120 0.005 0.000 0.250 440 V C 2.436 178.414 176.094 -0.193 0.000 1.060 440 V CA 2.257 64.478 62.300 -0.132 0.000 1.030 440 V CB -1.015 30.762 31.823 -0.077 0.000 0.643 440 V HN 0.308 nan 8.190 nan 0.000 0.445 441 F N 1.114 120.883 119.950 -0.302 0.000 2.115 441 F HA -0.272 4.258 4.527 0.005 0.000 0.300 441 F C 2.513 178.110 175.800 -0.338 0.000 1.092 441 F CA 2.467 60.248 58.000 -0.365 0.000 1.245 441 F CB -0.374 38.471 39.000 -0.258 0.000 0.995 441 F HN 0.027 nan 8.300 nan 0.000 0.481 442 K N -0.773 119.390 120.400 -0.395 0.000 2.009 442 K HA -0.246 4.077 4.320 0.005 0.000 0.210 442 K C 2.142 178.409 176.600 -0.555 0.000 1.049 442 K CA 2.143 58.100 56.287 -0.549 0.000 0.929 442 K CB -0.638 31.430 32.500 -0.719 0.000 0.714 442 K HN 0.324 nan 8.250 nan 0.000 0.440 443 Y N 1.106 121.217 120.300 -0.316 0.000 2.242 443 Y HA -0.101 4.451 4.550 0.005 0.000 0.291 443 Y C 2.161 178.000 175.900 -0.101 0.000 1.137 443 Y CA 0.749 58.723 58.100 -0.209 0.000 1.181 443 Y CB -0.419 37.933 38.460 -0.180 0.000 0.989 443 Y HN 0.023 nan 8.280 nan 0.000 0.527 444 L N -1.400 119.769 121.223 -0.090 0.000 2.027 444 L HA -0.242 4.101 4.340 0.005 0.000 0.206 444 L C 2.380 179.185 176.870 -0.109 0.000 1.074 444 L CA 0.937 55.714 54.840 -0.104 0.000 0.745 444 L CB -0.476 41.393 42.059 -0.316 0.000 0.898 444 L HN 0.223 nan 8.230 nan 0.000 0.433 445 M N -0.786 118.606 119.600 -0.347 0.000 2.065 445 M HA -0.293 4.190 4.480 0.005 0.000 0.259 445 M C 2.352 178.571 176.300 -0.134 0.000 1.069 445 M CA 1.877 57.013 55.300 -0.273 0.000 1.110 445 M CB -0.929 31.353 32.600 -0.529 0.000 1.328 445 M HN 0.313 nan 8.290 nan 0.000 0.405 446 M N -0.803 118.700 119.600 -0.162 0.000 2.113 446 M HA -0.272 4.211 4.480 0.005 0.000 0.255 446 M C 0.393 176.553 176.300 -0.233 0.000 1.073 446 M CA 1.867 57.059 55.300 -0.181 0.000 1.091 446 M CB -0.344 32.158 32.600 -0.163 0.000 1.309 446 M HN 0.133 nan 8.290 nan 0.000 0.407 447 Y N 2.131 122.386 120.300 -0.075 0.000 2.930 447 Y HA 0.131 4.683 4.550 0.004 0.000 0.386 447 Y C 0.156 176.123 175.900 0.113 0.000 1.185 447 Y CA -0.336 57.699 58.100 -0.109 0.000 1.922 447 Y CB -1.057 37.180 38.460 -0.371 0.000 2.006 447 Y HN 0.420 nan 8.280 nan 0.000 0.431 448 N N 0.931 119.729 118.700 0.163 0.000 2.738 448 N HA -0.266 4.477 4.740 0.005 0.000 0.249 448 N C -0.368 175.240 175.510 0.165 0.000 1.047 448 N CA 1.146 54.298 53.050 0.169 0.000 0.707 448 N CB -1.570 37.056 38.487 0.233 0.000 0.937 448 N HN 0.715 nan 8.380 nan 0.000 0.545 449 E N -2.158 118.123 120.200 0.136 0.000 2.199 449 E HA -0.283 4.069 4.350 0.005 0.000 0.208 449 E C 0.740 177.485 176.600 0.241 0.000 1.310 449 E CA 1.003 57.523 56.400 0.199 0.000 0.709 449 E CB -1.871 27.912 29.700 0.138 0.000 1.127 449 E HN 0.753 nan 8.360 nan 0.000 0.354 450 C N -0.222 119.224 119.300 0.243 0.000 2.652 450 C HA 0.483 4.946 4.460 0.005 0.000 0.412 450 C C -1.378 173.733 174.990 0.201 0.000 1.294 450 C CA -1.614 57.538 59.018 0.223 0.000 2.127 450 C CB 0.287 28.185 27.740 0.263 0.000 2.691 450 C HN 0.236 nan 8.230 nan 0.000 0.615 451 P HA 0.301 nan 4.420 nan 0.000 0.272 451 P C -0.569 176.748 177.300 0.029 0.000 1.230 451 P CA 0.183 63.288 63.100 0.009 0.000 0.788 451 P CB 1.033 32.541 31.700 -0.320 0.000 0.949 452 V N 2.576 122.531 119.914 0.069 0.000 2.962 452 V HA 0.491 4.613 4.120 0.005 0.000 0.313 452 V C -1.805 174.384 176.094 0.159 0.000 1.099 452 V CA -0.773 61.587 62.300 0.102 0.000 0.971 452 V CB 1.960 33.851 31.823 0.112 0.000 1.028 452 V HN 0.425 nan 8.190 nan 0.000 0.430 453 Y N 6.279 126.580 120.300 0.001 0.000 2.426 453 Y HA 0.595 5.147 4.550 0.004 0.000 0.325 453 Y C -0.259 175.659 175.900 0.030 0.000 0.989 453 Y CA -1.572 56.531 58.100 0.005 0.000 1.284 453 Y CB 1.040 39.495 38.460 -0.009 0.000 1.104 453 Y HN 0.567 nan 8.280 nan 0.000 0.481 454 I N 4.089 124.684 120.570 0.042 0.000 2.395 454 I HA 0.150 4.323 4.170 0.005 0.000 0.289 454 I C 0.194 176.221 176.117 -0.150 0.000 1.023 454 I CA -0.738 60.537 61.300 -0.042 0.000 1.350 454 I CB 1.092 39.102 38.000 0.016 0.000 1.409 454 I HN 0.467 nan 8.210 nan 0.000 0.507 455 E N 6.388 126.511 120.200 -0.127 0.000 2.265 455 E HA 0.114 4.467 4.350 0.005 0.000 0.272 455 E C -0.507 176.054 176.600 -0.065 0.000 1.067 455 E CA 0.040 56.368 56.400 -0.120 0.000 0.900 455 E CB 0.468 30.127 29.700 -0.068 0.000 1.017 455 E HN 0.441 nan 8.360 nan 0.000 0.431 456 L N 5.669 126.860 121.223 -0.053 0.000 2.511 456 L HA 0.135 4.477 4.340 0.005 0.000 0.239 456 L C 0.230 177.098 176.870 -0.003 0.000 1.400 456 L CA -0.448 54.384 54.840 -0.013 0.000 1.226 456 L CB -1.315 40.748 42.059 0.006 0.000 1.475 456 L HN 0.525 nan 8.230 nan 0.000 0.428 457 N N -1.953 116.742 118.700 -0.009 0.000 2.514 457 N HA 0.184 4.926 4.740 0.005 0.000 0.299 457 N C 1.196 176.706 175.510 0.000 0.000 1.292 457 N CA -0.172 52.876 53.050 -0.003 0.000 0.963 457 N CB 0.132 38.614 38.487 -0.007 0.000 1.124 457 N HN 0.099 nan 8.380 nan 0.000 0.580 458 S N -1.342 114.358 115.700 0.001 0.000 2.378 458 S HA -0.273 4.200 4.470 0.005 0.000 0.229 458 S C 1.679 176.279 174.600 0.000 0.000 1.052 458 S CA 2.072 60.277 58.200 0.008 0.000 1.084 458 S CB -1.531 61.672 63.200 0.005 0.000 0.950 458 S HN 0.704 nan 8.310 nan 0.000 0.440 459 T N 1.711 116.233 114.554 -0.053 0.000 2.809 459 T HA 0.164 4.517 4.350 0.005 0.000 0.260 459 T C 2.142 176.804 174.700 -0.064 0.000 1.039 459 T CA 1.025 63.043 62.100 -0.137 0.000 1.141 459 T CB -1.158 67.526 68.868 -0.307 0.000 0.869 459 T HN 0.602 nan 8.240 nan 0.000 0.437 460 G N 1.789 110.560 108.800 -0.050 0.000 2.631 460 G HA2 -0.267 3.696 3.960 0.005 0.000 0.219 460 G HA3 -0.267 3.696 3.960 0.005 0.000 0.219 460 G C 1.677 176.590 174.900 0.021 0.000 1.214 460 G CA 1.357 46.444 45.100 -0.022 0.000 0.785 460 G HN 0.414 nan 8.290 nan 0.000 0.596 461 V N 0.621 120.554 119.914 0.032 0.000 2.363 461 V HA -0.234 3.889 4.120 0.005 0.000 0.254 461 V C 2.999 179.140 176.094 0.077 0.000 1.074 461 V CA 2.431 64.763 62.300 0.054 0.000 1.069 461 V CB -0.552 31.302 31.823 0.052 0.000 0.659 461 V HN 0.499 nan 8.190 nan 0.000 0.455 462 S N -1.089 114.673 115.700 0.103 0.000 2.414 462 S HA -0.056 4.417 4.470 0.005 0.000 0.227 462 S C 1.881 176.566 174.600 0.142 0.000 1.022 462 S CA 0.756 59.043 58.200 0.145 0.000 0.958 462 S CB -0.117 63.226 63.200 0.239 0.000 0.797 462 S HN 0.406 nan 8.310 nan 0.000 0.493 463 I N 2.197 122.844 120.570 0.129 0.000 2.163 463 I HA -0.047 4.126 4.170 0.005 0.000 0.240 463 I C 2.870 179.033 176.117 0.078 0.000 1.081 463 I CA 1.394 62.752 61.300 0.096 0.000 1.353 463 I CB -1.875 36.149 38.000 0.039 0.000 1.054 463 I HN 0.338 nan 8.210 nan 0.000 0.407 464 A N 0.468 123.331 122.820 0.072 0.000 2.032 464 A HA -0.267 4.056 4.320 0.005 0.000 0.221 464 A C 2.426 180.065 177.584 0.092 0.000 1.165 464 A CA 1.977 54.064 52.037 0.084 0.000 0.645 464 A CB -0.560 18.488 19.000 0.080 0.000 0.807 464 A HN 0.437 nan 8.150 nan 0.000 0.453 465 K N -0.423 120.028 120.400 0.084 0.000 2.005 465 K HA -0.062 4.261 4.320 0.005 0.000 0.206 465 K C 2.273 178.915 176.600 0.069 0.000 1.044 465 K CA 1.290 57.624 56.287 0.077 0.000 0.942 465 K CB -0.188 32.355 32.500 0.072 0.000 0.727 465 K HN 0.409 nan 8.250 nan 0.000 0.439 466 S N 1.838 117.576 115.700 0.064 0.000 2.380 466 S HA -0.200 4.272 4.470 0.005 0.000 0.229 466 S C 1.874 176.497 174.600 0.040 0.000 1.043 466 S CA 1.348 59.574 58.200 0.043 0.000 1.038 466 S CB -0.391 62.835 63.200 0.044 0.000 0.872 466 S HN 0.295 nan 8.310 nan 0.000 0.456 467 L N 0.432 121.696 121.223 0.068 0.000 2.079 467 L HA -0.199 4.144 4.340 0.005 0.000 0.210 467 L C 2.535 179.494 176.870 0.149 0.000 1.081 467 L CA 1.506 56.409 54.840 0.104 0.000 0.752 467 L CB -0.472 41.666 42.059 0.132 0.000 0.896 467 L HN 0.417 nan 8.230 nan 0.000 0.433 468 A N -1.735 121.160 122.820 0.125 0.000 1.997 468 A HA -0.021 4.302 4.320 0.005 0.000 0.212 468 A C 2.032 179.658 177.584 0.070 0.000 1.178 468 A CA 0.494 52.601 52.037 0.118 0.000 0.698 468 A CB 0.028 19.095 19.000 0.112 0.000 0.842 468 A HN 0.207 nan 8.150 nan 0.000 0.458 469 M N -0.031 119.599 119.600 0.050 0.000 2.184 469 M HA 0.042 4.525 4.480 0.005 0.000 0.244 469 M C 1.524 177.824 176.300 0.001 0.000 1.141 469 M CA 1.008 56.324 55.300 0.025 0.000 1.161 469 M CB -1.705 30.910 32.600 0.024 0.000 1.237 469 M HN 0.283 nan 8.290 nan 0.000 0.444 470 D N 1.034 121.428 120.400 -0.010 0.000 2.154 470 D HA -0.174 4.469 4.640 0.005 0.000 0.190 470 D C 1.950 178.197 176.300 -0.088 0.000 1.003 470 D CA 1.523 55.497 54.000 -0.043 0.000 0.849 470 D CB -0.253 40.523 40.800 -0.041 0.000 0.942 470 D HN 0.353 nan 8.370 nan 0.000 0.446 471 L N -0.163 120.995 121.223 -0.108 0.000 2.592 471 L HA 0.136 4.479 4.340 0.005 0.000 0.227 471 L C 0.251 177.039 176.870 -0.138 0.000 1.127 471 L CA -0.011 54.681 54.840 -0.245 0.000 0.884 471 L CB -0.258 41.568 42.059 -0.388 0.000 1.065 471 L HN -0.063 nan 8.230 nan 0.000 0.457 472 E N -0.527 119.665 120.200 -0.014 0.000 2.494 472 E HA -0.295 4.057 4.350 0.005 0.000 0.249 472 E C -0.236 176.447 176.600 0.139 0.000 1.184 472 E CA 0.439 56.866 56.400 0.045 0.000 0.727 472 E CB -1.336 28.369 29.700 0.009 0.000 1.281 472 E HN 0.406 nan 8.360 nan 0.000 0.405 473 Y N 0.342 120.694 120.300 0.086 0.000 2.335 473 Y HA 0.149 4.702 4.550 0.005 0.000 0.331 473 Y C 1.074 177.048 175.900 0.123 0.000 1.094 473 Y CA 0.285 58.498 58.100 0.189 0.000 1.253 473 Y CB 1.039 39.672 38.460 0.289 0.000 1.203 473 Y HN -0.016 nan 8.280 nan 0.000 0.508 474 D N 2.151 122.359 120.400 -0.319 0.000 2.392 474 D HA -0.050 4.593 4.640 0.005 0.000 0.206 474 D C 0.197 176.365 176.300 -0.220 0.000 1.046 474 D CA 0.396 54.285 54.000 -0.185 0.000 0.865 474 D CB 0.119 40.847 40.800 -0.120 0.000 0.969 474 D HN 0.395 nan 8.370 nan 0.000 0.509 475 N N 0.956 119.340 118.700 -0.527 0.000 3.243 475 N HA 0.123 4.866 4.740 0.005 0.000 0.310 475 N C -0.921 174.615 175.510 0.043 0.000 1.313 475 N CA 0.083 52.998 53.050 -0.225 0.000 1.204 475 N CB -0.314 38.019 38.487 -0.256 0.000 1.483 475 N HN 0.320 nan 8.380 nan 0.000 0.553 476 I N 0.974 121.597 120.570 0.088 0.000 2.437 476 I HA 0.325 4.498 4.170 0.005 0.000 0.298 476 I C 0.418 176.587 176.117 0.087 0.000 0.984 476 I CA -0.807 60.582 61.300 0.149 0.000 1.214 476 I CB 1.747 39.852 38.000 0.175 0.000 1.365 476 I HN -0.102 nan 8.210 nan 0.000 0.469 477 I N 5.031 125.640 120.570 0.064 0.000 2.312 477 I HA 0.303 4.476 4.170 0.005 0.000 0.290 477 I C -0.438 175.762 176.117 0.138 0.000 1.008 477 I CA -0.229 61.071 61.300 0.001 0.000 1.226 477 I CB 0.961 38.787 38.000 -0.290 0.000 1.371 477 I HN 0.571 nan 8.210 nan 0.000 0.468 478 C N 4.353 123.719 119.300 0.109 0.000 2.595 478 C HA 0.371 4.834 4.460 0.005 0.000 0.338 478 C C 1.254 176.295 174.990 0.085 0.000 1.219 478 C CA -0.547 58.551 59.018 0.134 0.000 1.811 478 C CB 1.741 29.538 27.740 0.095 0.000 2.313 478 C HN 0.696 nan 8.230 nan 0.000 0.499 479 D N 0.188 120.643 120.400 0.092 0.000 2.262 479 D HA 0.074 4.716 4.640 0.005 0.000 0.212 479 D C 0.882 177.139 176.300 -0.072 0.000 0.964 479 D CA 1.153 55.178 54.000 0.042 0.000 0.875 479 D CB 0.253 41.113 40.800 0.100 0.000 0.996 479 D HN 0.738 nan 8.370 nan 0.000 0.497 480 S N -1.412 114.232 115.700 -0.093 0.000 2.671 480 S HA 0.314 4.786 4.470 0.005 0.000 0.277 480 S C 0.172 174.663 174.600 -0.181 0.000 1.165 480 S CA -0.693 57.356 58.200 -0.251 0.000 0.822 480 S CB 0.317 63.437 63.200 -0.132 0.000 1.150 480 S HN -0.132 nan 8.310 nan 0.000 0.479 481 F N 0.568 120.548 119.950 0.050 0.000 2.451 481 F HA 0.146 4.676 4.527 0.005 0.000 0.299 481 F C 1.723 177.552 175.800 0.048 0.000 1.101 481 F CA 0.373 58.401 58.000 0.046 0.000 1.436 481 F CB -0.510 38.511 39.000 0.036 0.000 1.074 481 F HN 0.393 nan 8.300 nan 0.000 0.553 482 I N -0.932 119.740 120.570 0.170 0.000 2.810 482 I HA -0.003 4.170 4.170 0.005 0.000 0.262 482 I C 0.129 176.300 176.117 0.090 0.000 1.131 482 I CA 0.638 62.012 61.300 0.124 0.000 1.453 482 I CB -0.801 37.261 38.000 0.103 0.000 1.161 482 I HN -0.087 nan 8.210 nan 0.000 0.444 483 D N 3.228 123.670 120.400 0.070 0.000 2.396 483 D HA 0.265 4.908 4.640 0.005 0.000 0.225 483 D C 0.352 176.701 176.300 0.081 0.000 1.121 483 D CA -0.034 54.006 54.000 0.067 0.000 0.853 483 D CB 1.672 42.507 40.800 0.059 0.000 1.043 483 D HN 0.094 nan 8.370 nan 0.000 0.500 484 L N 2.549 123.826 121.223 0.090 0.000 2.480 484 L HA 0.389 4.731 4.340 0.005 0.000 0.243 484 L C 1.227 178.167 176.870 0.117 0.000 1.315 484 L CA -0.214 54.690 54.840 0.107 0.000 1.231 484 L CB -0.428 41.694 42.059 0.105 0.000 1.444 484 L HN 0.555 nan 8.230 nan 0.000 0.409 485 G N 1.122 110.012 108.800 0.151 0.000 2.288 485 G HA2 -0.031 3.932 3.960 0.005 0.000 0.227 485 G HA3 -0.031 3.932 3.960 0.005 0.000 0.227 485 G C -1.192 173.794 174.900 0.143 0.000 1.339 485 G CA -0.786 44.422 45.100 0.180 0.000 1.057 485 G HN 0.114 nan 8.290 nan 0.000 0.470 486 M N 1.690 121.150 119.600 -0.233 0.000 2.077 486 M HA 0.474 4.957 4.480 0.005 0.000 0.348 486 M C 0.366 176.643 176.300 -0.038 0.000 1.252 486 M CA -0.505 54.666 55.300 -0.214 0.000 1.096 486 M CB 0.536 32.749 32.600 -0.644 0.000 1.568 486 M HN 0.510 nan 8.290 nan 0.000 0.456 487 K N 4.548 124.987 120.400 0.065 0.000 2.412 487 K HA 0.067 4.390 4.320 0.005 0.000 0.281 487 K C -0.436 176.192 176.600 0.047 0.000 1.027 487 K CA 0.036 56.357 56.287 0.056 0.000 0.989 487 K CB 0.621 33.166 32.500 0.074 0.000 0.935 487 K HN 0.691 nan 8.250 nan 0.000 0.475 488 Q N 2.707 122.519 119.800 0.021 0.000 2.244 488 Q HA -0.015 4.328 4.340 0.005 0.000 0.276 488 Q C -0.209 175.796 176.000 0.008 0.000 1.122 488 Q CA 0.175 55.983 55.803 0.008 0.000 0.920 488 Q CB 0.660 29.399 28.738 0.003 0.000 1.186 488 Q HN 0.792 nan 8.270 nan 0.000 0.393 489 S N 2.176 117.871 115.700 -0.007 0.000 3.923 489 S HA 0.477 4.950 4.470 0.005 0.000 0.280 489 S C 0.202 174.770 174.600 -0.053 0.000 1.070 489 S CA -0.766 57.422 58.200 -0.021 0.000 1.300 489 S CB 1.179 64.371 63.200 -0.013 0.000 1.322 489 S HN 0.549 nan 8.310 nan 0.000 0.762 490 K N -0.008 120.344 120.400 -0.080 0.000 2.558 490 K HA 0.235 4.558 4.320 0.005 0.000 0.215 490 K C 1.649 178.156 176.600 -0.154 0.000 1.298 490 K CA -0.049 56.180 56.287 -0.098 0.000 1.008 490 K CB 0.581 33.042 32.500 -0.064 0.000 1.073 490 K HN 0.623 nan 8.250 nan 0.000 0.606 491 R N 0.704 121.084 120.500 -0.199 0.000 2.280 491 R HA 0.075 4.418 4.340 0.005 0.000 0.195 491 R C 1.610 177.559 176.300 -0.584 0.000 0.935 491 R CA 1.131 57.061 56.100 -0.284 0.000 1.033 491 R CB -0.054 30.124 30.300 -0.204 0.000 0.964 491 R HN -0.014 nan 8.270 nan 0.000 0.489 492 S N 1.624 116.935 115.700 -0.649 0.000 2.377 492 S HA -0.014 4.458 4.470 0.005 0.000 0.223 492 S C 1.755 175.957 174.600 -0.664 0.000 1.030 492 S CA 0.472 57.968 58.200 -1.172 0.000 0.970 492 S CB -0.034 62.765 63.200 -0.669 0.000 0.830 492 S HN 0.321 nan 8.310 nan 0.000 0.473 493 K N 1.791 121.998 120.400 -0.322 0.000 2.103 493 K HA 0.207 4.530 4.320 0.005 0.000 0.204 493 K C 2.551 179.063 176.600 -0.147 0.000 1.052 493 K CA 0.816 57.012 56.287 -0.152 0.000 0.945 493 K CB -0.548 31.912 32.500 -0.067 0.000 0.722 493 K HN 0.426 nan 8.250 nan 0.000 0.443 494 A N 1.725 124.427 122.820 -0.196 0.000 1.852 494 A HA -0.245 4.078 4.320 0.005 0.000 0.217 494 A C 2.072 179.568 177.584 -0.146 0.000 1.215 494 A CA 2.080 54.024 52.037 -0.154 0.000 0.641 494 A CB -0.499 18.395 19.000 -0.177 0.000 0.838 494 A HN 0.155 nan 8.150 nan 0.000 0.450 495 M N -0.013 119.444 119.600 -0.238 0.000 2.562 495 M HA 0.105 4.588 4.480 0.005 0.000 0.257 495 M C 1.994 178.258 176.300 -0.061 0.000 1.099 495 M CA 0.728 55.942 55.300 -0.142 0.000 1.099 495 M CB -0.810 31.694 32.600 -0.160 0.000 1.427 495 M HN 0.479 nan 8.290 nan 0.000 0.489 496 G N -0.834 107.895 108.800 -0.119 0.000 2.414 496 G HA2 -0.187 3.775 3.960 0.005 0.000 0.215 496 G HA3 -0.187 3.775 3.960 0.005 0.000 0.215 496 G C 1.583 176.507 174.900 0.040 0.000 1.188 496 G CA 1.040 46.149 45.100 0.015 0.000 0.783 496 G HN 0.497 nan 8.290 nan 0.000 0.537 497 C N 0.397 119.715 119.300 0.030 0.000 2.446 497 C HA 0.002 4.465 4.460 0.005 0.000 0.277 497 C C 3.400 178.427 174.990 0.061 0.000 1.275 497 C CA 1.287 60.350 59.018 0.075 0.000 1.727 497 C CB -0.766 27.046 27.740 0.119 0.000 2.010 497 C HN 0.514 nan 8.230 nan 0.000 0.486 498 S N 1.204 116.925 115.700 0.034 0.000 2.359 498 S HA -0.167 4.306 4.470 0.005 0.000 0.224 498 S C 2.013 176.641 174.600 0.047 0.000 1.035 498 S CA 1.900 60.120 58.200 0.033 0.000 1.018 498 S CB -0.371 62.837 63.200 0.013 0.000 0.876 498 S HN 0.600 nan 8.310 nan 0.000 0.448 499 A N 0.975 123.828 122.820 0.054 0.000 1.969 499 A HA 0.089 4.412 4.320 0.005 0.000 0.218 499 A C 2.170 179.797 177.584 0.071 0.000 1.169 499 A CA 1.504 53.580 52.037 0.065 0.000 0.635 499 A CB -0.772 18.273 19.000 0.073 0.000 0.810 499 A HN 0.571 nan 8.150 nan 0.000 0.445 500 L N 0.120 121.387 121.223 0.074 0.000 2.044 500 L HA -0.070 4.273 4.340 0.005 0.000 0.205 500 L C 2.304 179.223 176.870 0.081 0.000 1.075 500 L CA 2.559 57.453 54.840 0.091 0.000 0.747 500 L CB -0.650 41.452 42.059 0.072 0.000 0.903 500 L HN 0.472 nan 8.230 nan 0.000 0.435 501 K N -0.713 119.728 120.400 0.069 0.000 2.113 501 K HA -0.285 4.038 4.320 0.005 0.000 0.208 501 K C 1.873 178.508 176.600 0.057 0.000 1.047 501 K CA 2.117 58.441 56.287 0.061 0.000 0.928 501 K CB -0.291 32.243 32.500 0.057 0.000 0.716 501 K HN 0.478 nan 8.250 nan 0.000 0.446 502 D N 0.075 120.512 120.400 0.062 0.000 2.117 502 D HA -0.116 4.527 4.640 0.005 0.000 0.198 502 D C 1.990 178.336 176.300 0.077 0.000 0.982 502 D CA 1.020 55.056 54.000 0.060 0.000 0.828 502 D CB 0.071 40.907 40.800 0.060 0.000 0.967 502 D HN 0.227 nan 8.370 nan 0.000 0.464 503 L N 0.034 121.321 121.223 0.108 0.000 2.017 503 L HA -0.121 4.222 4.340 0.005 0.000 0.208 503 L C 2.523 179.460 176.870 0.112 0.000 1.073 503 L CA 0.851 55.779 54.840 0.147 0.000 0.745 503 L CB -0.342 41.849 42.059 0.220 0.000 0.894 503 L HN 0.170 nan 8.230 nan 0.000 0.432 504 I N -0.503 120.120 120.570 0.089 0.000 2.163 504 I HA -0.249 3.923 4.170 0.005 0.000 0.240 504 I C 2.208 178.349 176.117 0.040 0.000 1.081 504 I CA 1.312 62.646 61.300 0.056 0.000 1.353 504 I CB -0.288 37.735 38.000 0.039 0.000 1.054 504 I HN 0.239 nan 8.210 nan 0.000 0.407 505 E N 0.722 120.945 120.200 0.039 0.000 2.472 505 E HA -0.138 4.215 4.350 0.005 0.000 0.200 505 E C 1.295 177.909 176.600 0.023 0.000 1.046 505 E CA 0.589 57.006 56.400 0.027 0.000 0.871 505 E CB 0.132 29.848 29.700 0.026 0.000 0.806 505 E HN 0.409 nan 8.360 nan 0.000 0.533 506 K N 0.366 120.785 120.400 0.032 0.000 2.387 506 K HA 0.023 4.346 4.320 0.005 0.000 0.203 506 K C -0.567 176.048 176.600 0.024 0.000 1.030 506 K CA 0.059 56.359 56.287 0.022 0.000 1.099 506 K CB 0.810 33.323 32.500 0.023 0.000 0.863 506 K HN -0.049 nan 8.250 nan 0.000 0.529 507 D N 1.156 121.574 120.400 0.030 0.000 2.800 507 D HA -0.167 4.475 4.640 0.005 0.000 0.232 507 D C 0.373 176.700 176.300 0.044 0.000 1.137 507 D CA 0.982 54.998 54.000 0.028 0.000 0.718 507 D CB -1.004 39.805 40.800 0.014 0.000 1.084 507 D HN 0.259 nan 8.370 nan 0.000 0.432 508 K N -0.683 119.760 120.400 0.072 0.000 2.353 508 K HA 0.171 4.494 4.320 0.005 0.000 0.195 508 K C 0.263 176.906 176.600 0.073 0.000 1.031 508 K CA -0.078 56.273 56.287 0.106 0.000 1.079 508 K CB 0.675 33.292 32.500 0.194 0.000 0.857 508 K HN 0.047 nan 8.250 nan 0.000 0.535 509 L N 1.229 122.509 121.223 0.095 0.000 2.441 509 L HA 0.436 4.778 4.340 0.005 0.000 0.270 509 L C -1.413 175.483 176.870 0.043 0.000 0.973 509 L CA -0.518 54.391 54.840 0.114 0.000 0.842 509 L CB 1.349 43.512 42.059 0.172 0.000 1.239 509 L HN -0.064 nan 8.230 nan 0.000 0.406 510 I N 6.177 126.759 120.570 0.020 0.000 2.312 510 I HA 0.334 4.507 4.170 0.005 0.000 0.291 510 I C -0.374 175.699 176.117 -0.073 0.000 1.031 510 I CA -0.388 60.899 61.300 -0.021 0.000 1.293 510 I CB 0.976 38.967 38.000 -0.014 0.000 1.403 510 I HN 0.385 nan 8.210 nan 0.000 0.484 511 I N 6.830 127.343 120.570 -0.096 0.000 2.331 511 I HA 0.215 4.388 4.170 0.005 0.000 0.292 511 I C 0.745 176.728 176.117 -0.223 0.000 0.998 511 I CA -0.000 61.206 61.300 -0.156 0.000 1.267 511 I CB 1.058 38.984 38.000 -0.123 0.000 1.386 511 I HN 0.625 nan 8.210 nan 0.000 0.476 512 N N 3.307 121.755 118.700 -0.420 0.000 2.397 512 N HA -0.018 4.725 4.740 0.005 0.000 0.190 512 N C 0.692 175.736 175.510 -0.777 0.000 1.099 512 N CA 0.096 52.766 53.050 -0.633 0.000 0.876 512 N CB 0.300 38.224 38.487 -0.937 0.000 1.143 512 N HN 0.602 nan 8.380 nan 0.000 0.468 513 H N 2.670 121.182 119.070 -0.930 0.000 2.964 513 H HA -0.007 4.552 4.556 0.004 0.000 0.328 513 H C 1.162 176.314 175.328 -0.294 0.000 1.030 513 H CA 0.536 56.304 56.048 -0.468 0.000 1.445 513 H CB 1.196 30.792 29.762 -0.277 0.000 1.449 513 H HN 0.027 nan 8.280 nan 0.000 0.581 514 K N 3.619 123.642 120.400 -0.628 0.000 2.025 514 K HA -0.104 4.219 4.320 0.005 0.000 0.207 514 K C 2.049 178.087 176.600 -0.936 0.000 1.049 514 K CA 1.302 57.046 56.287 -0.904 0.000 0.933 514 K CB -0.461 31.338 32.500 -1.167 0.000 0.714 514 K HN 0.826 nan 8.250 nan 0.000 0.438 515 G N 0.301 108.318 108.800 -1.304 0.000 2.469 515 G HA2 -0.260 3.703 3.960 0.005 0.000 0.219 515 G HA3 -0.260 3.703 3.960 0.005 0.000 0.219 515 G C 1.436 176.001 174.900 -0.558 0.000 1.150 515 G CA 1.522 46.118 45.100 -0.840 0.000 0.763 515 G HN 0.376 nan 8.290 nan 0.000 0.561 516 T N 1.115 115.361 114.554 -0.514 0.000 2.788 516 T HA -0.027 4.326 4.350 0.005 0.000 0.268 516 T C 2.334 176.895 174.700 -0.231 0.000 1.044 516 T CA 0.844 62.802 62.100 -0.236 0.000 1.139 516 T CB -0.130 68.678 68.868 -0.099 0.000 0.867 516 T HN 0.255 nan 8.240 nan 0.000 0.454 517 I N 0.872 121.284 120.570 -0.263 0.000 2.493 517 I HA -0.157 4.016 4.170 0.005 0.000 0.254 517 I C 2.624 178.646 176.117 -0.158 0.000 1.160 517 I CA 1.137 62.334 61.300 -0.172 0.000 1.445 517 I CB -0.292 37.639 38.000 -0.116 0.000 1.086 517 I HN 0.352 nan 8.210 nan 0.000 0.433 518 Q N 0.332 120.002 119.800 -0.217 0.000 2.096 518 Q HA -0.163 4.179 4.340 0.005 0.000 0.197 518 Q C 1.969 177.899 176.000 -0.117 0.000 0.964 518 Q CA 1.097 56.804 55.803 -0.161 0.000 0.838 518 Q CB -0.036 28.587 28.738 -0.193 0.000 0.906 518 Q HN 0.515 nan 8.270 nan 0.000 0.444 519 E N 0.793 120.915 120.200 -0.130 0.000 2.106 519 E HA -0.136 4.217 4.350 0.005 0.000 0.192 519 E C 2.106 178.672 176.600 -0.057 0.000 0.984 519 E CA 0.601 56.952 56.400 -0.082 0.000 0.806 519 E CB 0.001 29.643 29.700 -0.096 0.000 0.750 519 E HN 0.294 nan 8.360 nan 0.000 0.458 520 L N 0.605 121.773 121.223 -0.091 0.000 1.989 520 L HA -0.214 4.128 4.340 0.005 0.000 0.211 520 L C 2.497 179.369 176.870 0.004 0.000 1.071 520 L CA 1.335 56.144 54.840 -0.052 0.000 0.749 520 L CB -0.346 41.669 42.059 -0.074 0.000 0.890 520 L HN 0.057 nan 8.230 nan 0.000 0.431 521 R N -0.663 119.817 120.500 -0.034 0.000 2.316 521 R HA -0.133 4.209 4.340 0.005 0.000 0.232 521 R C 0.959 177.223 176.300 -0.060 0.000 1.137 521 R CA 1.528 57.607 56.100 -0.035 0.000 1.012 521 R CB -0.356 29.920 30.300 -0.040 0.000 0.859 521 R HN 0.515 nan 8.270 nan 0.000 0.474 522 T N -4.112 110.391 114.554 -0.086 0.000 3.460 522 T HA 0.160 4.512 4.350 0.005 0.000 0.304 522 T C -0.507 174.104 174.700 -0.148 0.000 0.991 522 T CA -0.621 61.355 62.100 -0.206 0.000 0.975 522 T CB -0.133 68.458 68.868 -0.462 0.000 1.196 522 T HN 0.001 nan 8.240 nan 0.000 0.490 523 F N 2.993 122.841 119.950 -0.170 0.000 2.371 523 F HA 0.661 5.191 4.527 0.004 0.000 0.363 523 F C 0.364 176.105 175.800 -0.098 0.000 1.122 523 F CA -1.117 56.807 58.000 -0.126 0.000 1.129 523 F CB 1.202 40.150 39.000 -0.087 0.000 1.173 523 F HN 0.174 nan 8.300 nan 0.000 0.489 524 S N 4.452 119.807 115.700 -0.575 0.000 2.528 524 S HA 0.071 4.544 4.470 0.005 0.000 0.277 524 S C 1.174 175.425 174.600 -0.582 0.000 1.297 524 S CA -0.370 57.558 58.200 -0.453 0.000 1.052 524 S CB 0.331 63.334 63.200 -0.328 0.000 0.917 524 S HN 0.813 nan 8.310 nan 0.000 0.492 525 E N 3.502 123.524 120.200 -0.296 0.000 2.533 525 E HA -0.063 4.290 4.350 0.005 0.000 0.203 525 E C 0.451 176.934 176.600 -0.194 0.000 1.101 525 E CA 0.493 56.773 56.400 -0.199 0.000 0.894 525 E CB -0.368 29.279 29.700 -0.087 0.000 0.843 525 E HN 0.660 nan 8.360 nan 0.000 0.552 537 H N 1.213 120.421 119.070 0.229 0.000 2.621 537 H HA 0.391 4.950 4.556 0.005 0.000 0.360 537 H C -0.053 175.348 175.328 0.121 0.000 1.163 537 H CA -0.934 55.219 56.048 0.175 0.000 1.194 537 H CB 1.695 31.564 29.762 0.179 0.000 1.649 537 H HN 0.478 nan 8.280 nan 0.000 0.532 538 D N -0.461 120.069 120.400 0.217 0.000 2.556 538 D HA 0.010 4.653 4.640 0.005 0.000 0.237 538 D C 0.115 176.450 176.300 0.058 0.000 1.296 538 D CA -0.112 53.975 54.000 0.144 0.000 0.807 538 D CB 0.122 41.089 40.800 0.278 0.000 1.084 538 D HN 0.348 nan 8.370 nan 0.000 0.510 539 D N 1.323 121.794 120.400 0.118 0.000 2.106 539 D HA -0.137 4.506 4.640 0.005 0.000 0.191 539 D C 2.181 178.470 176.300 -0.019 0.000 0.997 539 D CA 0.961 55.020 54.000 0.098 0.000 0.834 539 D CB 0.098 41.043 40.800 0.241 0.000 0.956 539 D HN 0.264 nan 8.370 nan 0.000 0.448 540 L N 0.655 121.807 121.223 -0.118 0.000 2.127 540 L HA -0.159 4.184 4.340 0.005 0.000 0.211 540 L C 2.614 179.375 176.870 -0.181 0.000 1.089 540 L CA 0.552 55.268 54.840 -0.207 0.000 0.757 540 L CB -0.221 41.650 42.059 -0.313 0.000 0.899 540 L HN -0.064 nan 8.230 nan 0.000 0.434 541 V N -1.037 118.745 119.914 -0.220 0.000 2.407 541 V HA -0.214 3.909 4.120 0.005 0.000 0.245 541 V C 2.452 178.358 176.094 -0.314 0.000 1.041 541 V CA 1.142 63.231 62.300 -0.351 0.000 1.040 541 V CB -0.249 31.188 31.823 -0.642 0.000 0.671 541 V HN 0.335 nan 8.190 nan 0.000 0.455 542 M N -0.387 119.087 119.600 -0.210 0.000 2.267 542 M HA -0.127 4.355 4.480 0.005 0.000 0.263 542 M C 2.412 178.680 176.300 -0.054 0.000 1.063 542 M CA 1.506 56.745 55.300 -0.102 0.000 1.090 542 M CB -1.561 31.031 32.600 -0.012 0.000 1.392 542 M HN 0.397 nan 8.290 nan 0.000 0.422 543 S N 0.294 115.960 115.700 -0.056 0.000 2.383 543 S HA 0.005 4.478 4.470 0.005 0.000 0.227 543 S C 1.872 176.481 174.600 0.014 0.000 1.026 543 S CA 0.761 58.950 58.200 -0.018 0.000 0.981 543 S CB -0.017 63.161 63.200 -0.036 0.000 0.818 543 S HN 0.475 nan 8.310 nan 0.000 0.472 544 L N 0.883 122.089 121.223 -0.028 0.000 2.376 544 L HA 0.036 4.378 4.340 0.005 0.000 0.219 544 L C 2.082 179.025 176.870 0.121 0.000 1.133 544 L CA 0.338 55.204 54.840 0.044 0.000 0.816 544 L CB -0.247 41.789 42.059 -0.039 0.000 0.933 544 L HN 0.224 nan 8.230 nan 0.000 0.449 545 V N -0.088 119.847 119.914 0.035 0.000 2.488 545 V HA -0.191 3.931 4.120 0.005 0.000 0.246 545 V C 2.276 178.446 176.094 0.127 0.000 1.046 545 V CA 1.267 63.602 62.300 0.057 0.000 1.053 545 V CB -0.099 31.729 31.823 0.007 0.000 0.679 545 V HN 0.300 nan 8.190 nan 0.000 0.458 546 I N -0.349 120.293 120.570 0.121 0.000 2.226 546 I HA -0.272 3.900 4.170 0.005 0.000 0.245 546 I C 2.371 178.639 176.117 0.251 0.000 1.100 546 I CA 1.951 63.343 61.300 0.153 0.000 1.374 546 I CB -0.476 37.552 38.000 0.047 0.000 1.057 546 I HN 0.352 nan 8.210 nan 0.000 0.413 547 F N 2.014 122.003 119.950 0.065 0.000 2.171 547 F HA -0.109 4.422 4.527 0.005 0.000 0.300 547 F C 2.244 178.031 175.800 -0.022 0.000 1.090 547 F CA 1.488 59.491 58.000 0.006 0.000 1.293 547 F CB -0.750 38.224 39.000 -0.043 0.000 1.013 547 F HN -0.029 nan 8.300 nan 0.000 0.486 548 G N -0.223 108.575 108.800 -0.004 0.000 2.421 548 G HA2 -0.334 3.629 3.960 0.005 0.000 0.216 548 G HA3 -0.334 3.629 3.960 0.005 0.000 0.216 548 G C 1.745 176.652 174.900 0.012 0.000 1.171 548 G CA 0.564 45.620 45.100 -0.073 0.000 0.775 548 G HN 0.680 nan 8.290 nan 0.000 0.543 549 W N 0.321 121.561 121.300 -0.100 0.000 2.350 549 W HA -0.104 4.558 4.660 0.004 0.000 0.289 549 W C 2.049 178.520 176.519 -0.080 0.000 1.215 549 W CA 0.640 57.959 57.345 -0.043 0.000 1.236 549 W CB 0.106 29.590 29.460 0.040 0.000 1.130 549 W HN 0.218 nan 8.180 nan 0.000 0.541 550 L N 1.547 122.669 121.223 -0.169 0.000 2.179 550 L HA -0.109 4.234 4.340 0.005 0.000 0.208 550 L C 2.612 179.036 176.870 -0.744 0.000 1.096 550 L CA 2.609 57.161 54.840 -0.479 0.000 0.779 550 L CB -1.074 40.751 42.059 -0.391 0.000 0.922 550 L HN -0.038 nan 8.230 nan 0.000 0.443 551 T N -4.254 109.745 114.554 -0.924 0.000 2.962 551 T HA -0.144 4.209 4.350 0.005 0.000 0.270 551 T C 1.661 176.166 174.700 -0.325 0.000 1.088 551 T CA 1.433 62.914 62.100 -1.031 0.000 1.127 551 T CB -1.079 67.319 68.868 -0.783 0.000 0.883 551 T HN 0.548 nan 8.240 nan 0.000 0.493 552 T N -1.098 113.340 114.554 -0.193 0.000 3.044 552 T HA 0.153 4.506 4.350 0.005 0.000 0.255 552 T C 0.976 175.624 174.700 -0.087 0.000 1.073 552 T CA -0.255 61.829 62.100 -0.027 0.000 1.125 552 T CB -0.371 68.584 68.868 0.145 0.000 0.908 552 T HN 0.427 nan 8.240 nan 0.000 0.480 553 Q N 1.224 120.859 119.800 -0.275 0.000 2.428 553 Q HA 0.082 4.424 4.340 0.005 0.000 0.276 553 Q C 1.279 177.228 176.000 -0.085 0.000 1.059 553 Q CA 0.082 55.716 55.803 -0.282 0.000 0.923 553 Q CB 0.710 29.183 28.738 -0.442 0.000 1.283 553 Q HN 0.525 nan 8.270 nan 0.000 0.447 554 E N 1.958 122.111 120.200 -0.078 0.000 2.150 554 E HA -0.211 4.142 4.350 0.005 0.000 0.193 554 E C 1.428 177.997 176.600 -0.052 0.000 0.985 554 E CA 1.344 57.721 56.400 -0.038 0.000 0.814 554 E CB 0.193 29.867 29.700 -0.043 0.000 0.752 554 E HN 0.544 nan 8.360 nan 0.000 0.466 555 K N -0.260 120.093 120.400 -0.079 0.000 2.211 555 K HA -0.152 4.171 4.320 0.005 0.000 0.203 555 K C 1.872 178.411 176.600 -0.102 0.000 1.050 555 K CA 1.088 57.298 56.287 -0.128 0.000 0.945 555 K CB -0.449 31.984 32.500 -0.111 0.000 0.732 555 K HN 0.065 nan 8.250 nan 0.000 0.451 556 F N 2.291 122.171 119.950 -0.117 0.000 2.373 556 F HA -0.007 4.523 4.527 0.004 0.000 0.300 556 F C 2.107 177.869 175.800 -0.063 0.000 1.080 556 F CA 0.505 58.480 58.000 -0.041 0.000 1.417 556 F CB -0.342 38.599 39.000 -0.097 0.000 1.070 556 F HN 0.160 nan 8.300 nan 0.000 0.546 557 A N -0.166 122.575 122.820 -0.132 0.000 2.019 557 A HA -0.142 4.181 4.320 0.005 0.000 0.219 557 A C 2.151 179.576 177.584 -0.264 0.000 1.164 557 A CA 1.677 53.607 52.037 -0.178 0.000 0.644 557 A CB -0.416 18.529 19.000 -0.091 0.000 0.805 557 A HN 0.411 nan 8.150 nan 0.000 0.449 558 E N -0.459 119.537 120.200 -0.341 0.000 2.011 558 E HA -0.111 4.241 4.350 0.005 0.000 0.191 558 E C 1.835 178.210 176.600 -0.375 0.000 0.980 558 E CA 1.221 57.384 56.400 -0.394 0.000 0.814 558 E CB -1.026 28.333 29.700 -0.568 0.000 0.775 558 E HN 0.678 nan 8.360 nan 0.000 0.454 559 Y N 1.617 121.784 120.300 -0.221 0.000 2.228 559 Y HA -0.101 4.452 4.550 0.005 0.000 0.285 559 Y C 1.504 177.201 175.900 -0.338 0.000 1.178 559 Y CA 0.622 58.593 58.100 -0.215 0.000 1.202 559 Y CB -1.006 37.370 38.460 -0.139 0.000 0.974 559 Y HN -0.050 nan 8.280 nan 0.000 0.527 560 A N -0.155 122.378 122.820 -0.478 0.000 2.287 560 A HA 0.643 4.966 4.320 0.005 0.000 0.273 560 A C 0.912 178.330 177.584 -0.277 0.000 1.091 560 A CA 0.434 52.133 52.037 -0.563 0.000 0.817 560 A CB -0.062 18.314 19.000 -1.041 0.000 1.069 560 A HN 0.649 nan 8.150 nan 0.000 0.492 561 G N 0.000 108.697 108.800 -0.171 0.000 5.446 561 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 561 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 561 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 561 G HN 0.000 nan 8.290 nan 0.000 0.925