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 3c6a_1_A DATA FIRST_RESID 359 DATA SEQUENCE GTLIRATTLS RLSFIDVVND NGFYQFEKPK EGRKYVATLD CSEGRGQDYH DATA SEQUENCE ALQIIDITEF PYKQVAVYHS NTTSHFILPD IVFKYLMMYN ECPVYIELNS DATA SEQUENCE TGVSIAKSLA MDLEYDNIIC DSFIDLGMKQ SKRSKAMGCS ALKDLIEKDK DATA SEQUENCE LIINHKGTIQ ELRTFSEKGX XXXXXXXFHD DLVMSLVIFG WLTTQEKFAE DATA SEQUENCE YAGKDE 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 3.960 3.960 0.000 0.000 0.244 359 G C 0.000 174.901 174.900 0.002 0.000 0.946 359 G CA 0.000 45.100 45.100 0.000 0.000 0.502 360 T N -1.082 113.485 114.554 0.021 0.000 2.918 360 T HA 0.380 4.730 4.350 0.000 0.000 0.302 360 T C 1.622 176.361 174.700 0.066 0.000 1.045 360 T CA -0.306 61.822 62.100 0.046 0.000 1.114 360 T CB 2.133 71.037 68.868 0.060 0.000 0.965 360 T HN 0.354 nan 8.240 nan 0.000 0.540 361 L N 1.823 123.121 121.223 0.125 0.000 2.012 361 L HA 0.087 4.427 4.340 0.000 0.000 0.210 361 L C 0.759 177.692 176.870 0.105 0.000 1.073 361 L CA 1.659 56.590 54.840 0.151 0.000 0.748 361 L CB -0.493 41.755 42.059 0.317 0.000 0.891 361 L HN 0.659 nan 8.230 nan 0.000 0.431 362 I N 1.693 122.323 120.570 0.100 0.000 2.395 362 I HA 0.146 4.316 4.170 0.000 0.000 0.289 362 I C 0.573 176.715 176.117 0.042 0.000 1.023 362 I CA -0.288 61.047 61.300 0.059 0.000 1.350 362 I CB 0.568 38.596 38.000 0.046 0.000 1.409 362 I HN 0.390 nan 8.210 nan 0.000 0.507 363 R N 4.808 125.326 120.500 0.029 0.000 2.734 363 R HA 0.299 4.640 4.340 0.000 0.000 0.266 363 R C 0.874 177.183 176.300 0.015 0.000 1.044 363 R CA 0.082 56.194 56.100 0.020 0.000 1.128 363 R CB 0.334 30.642 30.300 0.013 0.000 1.010 363 R HN 0.656 nan 8.270 nan 0.000 0.461 364 A N 2.279 125.107 122.820 0.013 0.000 1.908 364 A HA -0.235 4.085 4.320 0.000 0.000 0.218 364 A C 2.236 179.822 177.584 0.004 0.000 1.181 364 A CA 2.151 54.193 52.037 0.009 0.000 0.627 364 A CB -1.249 17.755 19.000 0.008 0.000 0.818 364 A HN 0.987 nan 8.150 nan 0.000 0.445 365 T N -3.177 111.378 114.554 0.002 0.000 2.788 365 T HA -0.132 4.218 4.350 0.000 0.000 0.268 365 T C 1.788 176.486 174.700 -0.004 0.000 1.044 365 T CA 2.008 64.106 62.100 -0.003 0.000 1.139 365 T CB -0.980 67.885 68.868 -0.004 0.000 0.867 365 T HN 0.344 nan 8.240 nan 0.000 0.454 366 T N 2.185 116.738 114.554 -0.002 0.000 2.777 366 T HA 0.178 4.528 4.350 0.000 0.000 0.266 366 T C 1.911 176.608 174.700 -0.005 0.000 1.040 366 T CA 0.860 62.958 62.100 -0.004 0.000 1.141 366 T CB -0.464 68.404 68.868 -0.001 0.000 0.868 366 T HN 0.272 nan 8.240 nan 0.000 0.444 367 L N 1.560 122.783 121.223 -0.000 0.000 2.083 367 L HA -0.116 4.224 4.340 0.000 0.000 0.209 367 L C 2.879 179.745 176.870 -0.006 0.000 1.083 367 L CA 1.481 56.320 54.840 -0.002 0.000 0.752 367 L CB -0.644 41.418 42.059 0.004 0.000 0.899 367 L HN 0.391 nan 8.230 nan 0.000 0.433 368 S N -0.345 115.352 115.700 -0.006 0.000 2.447 368 S HA -0.136 4.334 4.470 0.000 0.000 0.233 368 S C 1.935 176.527 174.600 -0.014 0.000 1.006 368 S CA 0.584 58.779 58.200 -0.008 0.000 0.957 368 S CB -0.216 62.980 63.200 -0.007 0.000 0.773 368 S HN 0.415 nan 8.310 nan 0.000 0.507 369 R N 0.225 120.716 120.500 -0.016 0.000 2.300 369 R HA 0.369 4.709 4.340 0.000 0.000 0.199 369 R C 0.051 176.335 176.300 -0.026 0.000 0.920 369 R CA -0.172 55.914 56.100 -0.022 0.000 1.046 369 R CB -0.178 30.110 30.300 -0.020 0.000 0.984 369 R HN 0.406 nan 8.270 nan 0.000 0.493 370 L N 1.913 123.124 121.223 -0.020 0.000 2.485 370 L HA 0.004 4.344 4.340 0.000 0.000 0.275 370 L C 0.474 177.332 176.870 -0.020 0.000 1.207 370 L CA 0.401 55.229 54.840 -0.020 0.000 0.855 370 L CB 0.530 42.580 42.059 -0.014 0.000 1.114 370 L HN 0.117 nan 8.230 nan 0.000 0.485 371 S N 1.628 117.310 115.700 -0.029 0.000 2.556 371 S HA 0.755 5.225 4.470 0.000 0.000 0.271 371 S C -0.849 173.735 174.600 -0.027 0.000 1.135 371 S CA -0.967 57.188 58.200 -0.075 0.000 0.858 371 S CB 1.812 64.933 63.200 -0.132 0.000 1.114 371 S HN 0.418 nan 8.310 nan 0.000 0.468 372 F N 0.202 120.102 119.950 -0.083 0.000 2.538 372 F HA 0.833 5.361 4.527 0.000 0.000 0.325 372 F C -0.838 174.951 175.800 -0.019 0.000 1.066 372 F CA -1.578 56.367 58.000 -0.091 0.000 0.946 372 F CB 0.711 39.647 39.000 -0.108 0.000 1.199 372 F HN 0.374 nan 8.300 nan 0.000 0.473 373 I N 2.115 122.832 120.570 0.244 0.000 2.315 373 I HA 0.142 4.312 4.170 0.000 0.000 0.291 373 I C -0.384 176.022 176.117 0.481 0.000 1.006 373 I CA -0.337 61.130 61.300 0.278 0.000 1.265 373 I CB 0.817 38.987 38.000 0.284 0.000 1.387 373 I HN 0.653 nan 8.210 nan 0.000 0.475 374 D N 6.895 127.528 120.400 0.388 0.000 2.517 374 D HA 0.200 4.840 4.640 0.000 0.000 0.220 374 D C -0.110 176.336 176.300 0.243 0.000 1.158 374 D CA -0.133 54.104 54.000 0.395 0.000 0.992 374 D CB 0.287 41.310 40.800 0.372 0.000 1.058 374 D HN 0.312 nan 8.370 nan 0.000 0.516 375 V N 0.986 121.048 119.914 0.247 0.000 2.686 375 V HA 0.448 4.568 4.120 0.000 0.000 0.295 375 V C 0.625 176.754 176.094 0.058 0.000 1.057 375 V CA -0.873 61.472 62.300 0.075 0.000 1.012 375 V CB 1.400 33.135 31.823 -0.148 0.000 1.006 375 V HN 0.061 nan 8.190 nan 0.000 0.477 376 V N 3.334 123.231 119.914 -0.029 0.000 2.763 376 V HA 0.053 4.173 4.120 0.000 0.000 0.306 376 V C 0.841 176.796 176.094 -0.232 0.000 1.059 376 V CA 0.125 62.381 62.300 -0.073 0.000 1.138 376 V CB 0.588 32.376 31.823 -0.058 0.000 0.940 376 V HN 1.082 nan 8.190 nan 0.000 0.489 377 N N 3.477 121.997 118.700 -0.299 0.000 2.401 377 N HA 0.029 4.769 4.740 0.000 0.000 0.255 377 N C -0.519 174.802 175.510 -0.316 0.000 1.110 377 N CA -0.262 52.425 53.050 -0.606 0.000 0.949 377 N CB 0.680 38.926 38.487 -0.402 0.000 1.110 377 N HN 0.699 nan 8.380 nan 0.000 0.490 378 D N 3.403 123.647 120.400 -0.260 0.000 2.524 378 D HA 0.122 4.762 4.640 0.000 0.000 0.222 378 D C 0.018 176.352 176.300 0.056 0.000 1.142 378 D CA -0.004 53.975 54.000 -0.035 0.000 0.973 378 D CB -1.244 39.603 40.800 0.079 0.000 1.025 378 D HN 0.757 nan 8.370 nan 0.000 0.519 379 N N 2.690 121.400 118.700 0.016 0.000 2.721 379 N HA -0.285 4.455 4.740 0.000 0.000 0.249 379 N C 0.808 176.387 175.510 0.114 0.000 1.072 379 N CA 0.661 53.756 53.050 0.075 0.000 0.710 379 N CB -0.811 37.750 38.487 0.122 0.000 0.993 379 N HN 0.695 nan 8.380 nan 0.000 0.547 380 G N -0.954 107.824 108.800 -0.035 0.000 2.213 380 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 380 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 380 G C -0.195 174.678 174.900 -0.046 0.000 0.992 380 G CA 0.136 45.152 45.100 -0.140 0.000 0.632 380 G HN 0.440 nan 8.290 nan 0.000 0.511 381 F N 2.420 122.310 119.950 -0.099 0.000 2.405 381 F HA 0.742 5.269 4.527 0.000 0.000 0.355 381 F C -0.483 175.130 175.800 -0.311 0.000 1.121 381 F CA -1.957 55.991 58.000 -0.088 0.000 1.112 381 F CB 0.593 39.549 39.000 -0.073 0.000 1.126 381 F HN 0.083 nan 8.300 nan 0.000 0.481 382 Y N 5.017 124.848 120.300 -0.783 0.000 2.334 382 Y HA 0.353 4.903 4.550 0.000 0.000 0.336 382 Y C -0.145 174.973 175.900 -1.304 0.000 0.960 382 Y CA -0.706 56.892 58.100 -0.837 0.000 1.164 382 Y CB 1.311 39.445 38.460 -0.544 0.000 1.155 382 Y HN 0.523 nan 8.280 nan 0.000 0.478 383 Q N 3.159 122.302 119.800 -1.094 0.000 2.341 383 Q HA 0.366 4.707 4.340 0.000 0.000 0.268 383 Q C -0.922 174.643 176.000 -0.726 0.000 1.013 383 Q CA -0.415 54.879 55.803 -0.849 0.000 0.798 383 Q CB 0.758 29.195 28.738 -0.500 0.000 1.253 383 Q HN 0.805 nan 8.270 nan 0.000 0.457 384 F N 1.359 121.262 119.950 -0.079 0.000 2.559 384 F HA 0.293 4.820 4.527 0.000 0.000 0.286 384 F C 0.260 176.083 175.800 0.039 0.000 1.108 384 F CA 0.059 58.055 58.000 -0.006 0.000 1.436 384 F CB 0.821 39.816 39.000 -0.008 0.000 1.130 384 F HN 0.407 nan 8.300 nan 0.000 0.584 385 E N 0.712 121.042 120.200 0.217 0.000 2.308 385 E HA 0.241 4.591 4.350 0.000 0.000 0.275 385 E C -0.747 175.989 176.600 0.226 0.000 0.890 385 E CA -0.992 55.532 56.400 0.206 0.000 0.754 385 E CB 2.127 31.971 29.700 0.240 0.000 1.207 385 E HN -0.207 nan 8.360 nan 0.000 0.426 386 K N 1.969 122.456 120.400 0.146 0.000 2.276 386 K HA 0.213 4.533 4.320 0.000 0.000 0.259 386 K C -2.264 174.366 176.600 0.051 0.000 1.001 386 K CA -1.693 54.636 56.287 0.069 0.000 0.927 386 K CB -0.266 32.248 32.500 0.023 0.000 0.969 386 K HN 0.294 nan 8.250 nan 0.000 0.490 387 P HA 0.121 nan 4.420 nan 0.000 0.269 387 P C -0.832 176.492 177.300 0.041 0.000 1.209 387 P CA 0.083 63.047 63.100 -0.227 0.000 0.776 387 P CB 0.413 31.778 31.700 -0.559 0.000 0.876 388 K N 0.981 121.512 120.400 0.219 0.000 2.371 388 K HA 0.309 4.630 4.320 0.000 0.000 0.251 388 K C -0.423 176.261 176.600 0.140 0.000 0.934 388 K CA -0.872 55.505 56.287 0.150 0.000 0.798 388 K CB 1.548 34.142 32.500 0.157 0.000 1.204 388 K HN 0.288 nan 8.250 nan 0.000 0.427 389 E N 0.696 120.942 120.200 0.077 0.000 2.502 389 E HA 0.114 4.465 4.350 0.000 0.000 0.261 389 E C 0.857 177.487 176.600 0.050 0.000 0.974 389 E CA 1.890 58.324 56.400 0.058 0.000 0.936 389 E CB 0.203 29.923 29.700 0.033 0.000 0.926 389 E HN 0.670 nan 8.360 nan 0.000 0.459 390 G N 4.170 112.994 108.800 0.039 0.000 2.225 390 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 390 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 390 G C 0.115 175.003 174.900 -0.021 0.000 0.988 390 G CA 0.299 45.405 45.100 0.009 0.000 0.625 390 G HN 0.512 nan 8.290 nan 0.000 0.527 391 R N 0.325 120.811 120.500 -0.023 0.000 2.500 391 R HA 0.595 4.936 4.340 0.000 0.000 0.275 391 R C -0.092 176.033 176.300 -0.291 0.000 1.051 391 R CA -0.230 55.756 56.100 -0.190 0.000 1.088 391 R CB 0.747 30.901 30.300 -0.244 0.000 1.063 391 R HN 0.108 nan 8.270 nan 0.000 0.511 392 K N 2.533 122.670 120.400 -0.439 0.000 2.292 392 K HA 0.406 4.727 4.320 0.000 0.000 0.257 392 K C -0.701 175.610 176.600 -0.482 0.000 0.940 392 K CA -0.579 55.525 56.287 -0.304 0.000 0.811 392 K CB 1.547 33.941 32.500 -0.175 0.000 1.120 392 K HN 0.437 nan 8.250 nan 0.000 0.428 393 Y N -0.549 119.779 120.300 0.047 0.000 2.630 393 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 393 Y C -0.176 175.738 175.900 0.024 0.000 1.051 393 Y CA -1.094 57.024 58.100 0.030 0.000 1.121 393 Y CB 2.021 40.531 38.460 0.082 0.000 1.299 393 Y HN 0.220 nan 8.280 nan 0.000 0.498 394 V N 0.475 120.496 119.914 0.179 0.000 2.971 394 V HA 0.913 5.033 4.120 0.000 0.000 0.309 394 V C -1.550 174.602 176.094 0.098 0.000 1.130 394 V CA -0.691 61.689 62.300 0.133 0.000 0.964 394 V CB 1.807 33.735 31.823 0.175 0.000 1.029 394 V HN 0.940 nan 8.190 nan 0.000 0.427 395 A N 3.200 126.080 122.820 0.099 0.000 2.365 395 A HA 0.944 5.265 4.320 0.000 0.000 0.318 395 A C -0.215 177.454 177.584 0.141 0.000 1.091 395 A CA -0.077 52.007 52.037 0.079 0.000 0.763 395 A CB 1.735 20.772 19.000 0.061 0.000 1.248 395 A HN 1.355 nan 8.150 nan 0.000 0.442 396 T N -0.367 114.271 114.554 0.139 0.000 2.863 396 T HA 0.643 4.993 4.350 0.000 0.000 0.285 396 T C -0.951 173.827 174.700 0.129 0.000 1.009 396 T CA -0.585 61.622 62.100 0.179 0.000 0.989 396 T CB 1.278 70.292 68.868 0.244 0.000 1.004 396 T HN 0.945 nan 8.240 nan 0.000 0.455 397 L N 2.280 123.571 121.223 0.113 0.000 2.376 397 L HA 0.663 5.004 4.340 0.000 0.000 0.275 397 L C -1.405 175.524 176.870 0.098 0.000 0.987 397 L CA -0.401 54.506 54.840 0.112 0.000 0.828 397 L CB 1.801 43.919 42.059 0.099 0.000 1.249 397 L HN 0.849 nan 8.230 nan 0.000 0.409 398 D N 4.408 124.886 120.400 0.130 0.000 2.454 398 D HA 0.318 4.958 4.640 0.000 0.000 0.225 398 D C -0.793 175.628 176.300 0.201 0.000 1.081 398 D CA -0.068 54.011 54.000 0.131 0.000 0.864 398 D CB 0.599 41.469 40.800 0.116 0.000 1.040 398 D HN 0.594 nan 8.370 nan 0.000 0.517 399 C N 2.445 121.870 119.300 0.208 0.000 2.539 399 C HA 0.558 5.018 4.460 0.000 0.000 0.392 399 C C 0.985 176.145 174.990 0.283 0.000 1.269 399 C CA -0.756 58.479 59.018 0.363 0.000 2.250 399 C CB 0.406 28.298 27.740 0.253 0.000 2.584 399 C HN 0.745 nan 8.230 nan 0.000 0.589 400 S N 2.154 118.019 115.700 0.274 0.000 2.576 400 S HA 0.347 4.817 4.470 0.000 0.000 0.276 400 S C -0.627 174.033 174.600 0.100 0.000 1.339 400 S CA -0.199 58.025 58.200 0.041 0.000 1.039 400 S CB 0.329 63.383 63.200 -0.242 0.000 0.902 400 S HN 0.798 nan 8.310 nan 0.000 0.516 401 E N 1.249 121.486 120.200 0.061 0.000 2.312 401 E HA 0.632 4.982 4.350 0.000 0.000 0.267 401 E C 0.763 177.382 176.600 0.031 0.000 0.894 401 E CA -1.012 55.422 56.400 0.058 0.000 0.773 401 E CB 1.204 30.934 29.700 0.051 0.000 1.241 401 E HN 1.011 nan 8.360 nan 0.000 0.432 402 G N 1.738 110.554 108.800 0.026 0.000 2.564 402 G HA2 -0.365 3.595 3.960 0.000 0.000 0.309 402 G HA3 -0.365 3.595 3.960 0.000 0.000 0.309 402 G C -0.173 174.730 174.900 0.005 0.000 1.320 402 G CA 0.435 45.542 45.100 0.012 0.000 0.941 402 G HN 0.627 nan 8.290 nan 0.000 0.543 403 R N 0.655 121.156 120.500 0.002 0.000 2.357 403 R HA 0.567 4.908 4.340 0.000 0.000 0.296 403 R C 0.695 176.995 176.300 0.001 0.000 1.052 403 R CA 0.795 56.894 56.100 -0.002 0.000 0.988 403 R CB 0.386 30.684 30.300 -0.002 0.000 1.025 403 R HN 2.140 nan 8.270 nan 0.000 0.469 404 G N 1.704 110.503 108.800 -0.002 0.000 2.350 404 G HA2 -0.094 3.866 3.960 0.000 0.000 0.282 404 G HA3 -0.094 3.866 3.960 0.000 0.000 0.282 404 G C -1.224 173.688 174.900 0.019 0.000 1.314 404 G CA -0.753 44.352 45.100 0.010 0.000 0.915 404 G HN 0.487 nan 8.290 nan 0.000 0.499 405 Q N 1.299 121.133 119.800 0.056 0.000 2.579 405 Q HA 0.209 4.549 4.340 0.000 0.000 0.344 405 Q C -0.424 175.735 176.000 0.266 0.000 0.997 405 Q CA 0.058 55.947 55.803 0.143 0.000 0.991 405 Q CB 0.595 29.420 28.738 0.146 0.000 1.279 405 Q HN 0.688 nan 8.270 nan 0.000 0.420 406 D N -1.087 119.398 120.400 0.141 0.000 2.450 406 D HA 0.298 4.939 4.640 0.000 0.000 0.238 406 D C -0.830 175.510 176.300 0.067 0.000 1.020 406 D CA -0.815 53.342 54.000 0.260 0.000 1.010 406 D CB 0.715 41.625 40.800 0.183 0.000 1.342 406 D HN -0.049 nan 8.370 nan 0.000 0.530 407 Y N -0.930 119.356 120.300 -0.024 0.000 2.446 407 Y HA 0.317 4.867 4.550 0.000 0.000 0.338 407 Y C 0.390 176.239 175.900 -0.085 0.000 1.055 407 Y CA -0.973 57.036 58.100 -0.153 0.000 1.101 407 Y CB 1.506 39.844 38.460 -0.202 0.000 1.221 407 Y HN 0.280 nan 8.280 nan 0.000 0.460 408 H N 1.047 120.222 119.070 0.175 0.000 2.815 408 H HA 0.494 5.050 4.556 0.000 0.000 0.350 408 H C -0.571 174.918 175.328 0.268 0.000 1.080 408 H CA -0.111 56.062 56.048 0.208 0.000 1.433 408 H CB 0.637 30.533 29.762 0.223 0.000 1.432 408 H HN 0.661 nan 8.280 nan 0.000 0.592 409 A N 3.699 126.742 122.820 0.372 0.000 2.411 409 A HA 0.404 4.724 4.320 0.000 0.000 0.285 409 A C -1.403 176.319 177.584 0.230 0.000 1.129 409 A CA -0.564 51.650 52.037 0.295 0.000 0.736 409 A CB 0.675 19.804 19.000 0.216 0.000 1.186 409 A HN 0.528 nan 8.150 nan 0.000 0.445 410 L N 2.448 123.819 121.223 0.247 0.000 2.280 410 L HA 0.475 4.815 4.340 0.000 0.000 0.287 410 L C -0.499 176.428 176.870 0.094 0.000 1.023 410 L CA 0.074 55.026 54.840 0.185 0.000 0.819 410 L CB 1.373 43.581 42.059 0.248 0.000 1.212 410 L HN 0.677 nan 8.230 nan 0.000 0.420 411 Q N 6.124 125.946 119.800 0.037 0.000 2.271 411 Q HA 0.499 4.840 4.340 0.000 0.000 0.258 411 Q C -0.994 174.958 176.000 -0.079 0.000 0.936 411 Q CA -0.247 55.527 55.803 -0.049 0.000 0.909 411 Q CB 2.518 31.213 28.738 -0.071 0.000 1.253 411 Q HN 0.635 nan 8.270 nan 0.000 0.440 412 I N 3.987 124.469 120.570 -0.147 0.000 2.382 412 I HA 0.382 4.553 4.170 0.000 0.000 0.286 412 I C -0.488 175.507 176.117 -0.203 0.000 1.002 412 I CA -0.756 60.421 61.300 -0.206 0.000 1.135 412 I CB 1.271 39.021 38.000 -0.415 0.000 1.288 412 I HN 0.290 nan 8.210 nan 0.000 0.448 413 I N 4.613 125.088 120.570 -0.159 0.000 2.433 413 I HA 0.265 4.436 4.170 0.000 0.000 0.292 413 I C -0.193 175.938 176.117 0.022 0.000 1.001 413 I CA -0.518 60.670 61.300 -0.187 0.000 1.119 413 I CB 1.736 39.368 38.000 -0.613 0.000 1.289 413 I HN 0.505 nan 8.210 nan 0.000 0.438 414 D N 6.891 127.341 120.400 0.083 0.000 2.325 414 D HA 0.236 4.876 4.640 0.000 0.000 0.251 414 D C 0.639 176.874 176.300 -0.108 0.000 1.196 414 D CA -0.146 53.831 54.000 -0.039 0.000 0.866 414 D CB 0.763 41.585 40.800 0.036 0.000 1.101 414 D HN 0.537 nan 8.370 nan 0.000 0.476 415 I N 0.757 121.189 120.570 -0.230 0.000 3.816 415 I HA 0.166 4.336 4.170 0.000 0.000 0.334 415 I C 0.940 176.923 176.117 -0.223 0.000 1.551 415 I CA -0.569 60.522 61.300 -0.348 0.000 1.153 415 I CB 0.349 38.100 38.000 -0.415 0.000 1.197 415 I HN 0.010 nan 8.210 nan 0.000 0.439 416 T N 2.027 116.479 114.554 -0.171 0.000 2.746 416 T HA -0.086 4.264 4.350 0.000 0.000 0.267 416 T C 0.667 175.327 174.700 -0.066 0.000 1.039 416 T CA 1.707 63.723 62.100 -0.140 0.000 1.142 416 T CB -0.228 68.556 68.868 -0.139 0.000 0.866 416 T HN 0.824 nan 8.240 nan 0.000 0.444 417 E N -0.926 119.279 120.200 0.008 0.000 2.439 417 E HA 0.392 4.742 4.350 0.000 0.000 0.279 417 E C -1.591 175.025 176.600 0.026 0.000 1.077 417 E CA -0.973 55.426 56.400 -0.001 0.000 0.849 417 E CB 0.322 30.036 29.700 0.023 0.000 1.408 417 E HN 0.014 nan 8.360 nan 0.000 0.457 418 F N 1.449 121.431 119.950 0.053 0.000 2.418 418 F HA 0.348 4.875 4.527 0.000 0.000 0.341 418 F C -1.584 174.200 175.800 -0.025 0.000 1.120 418 F CA -1.536 56.405 58.000 -0.099 0.000 1.232 418 F CB 0.192 39.086 39.000 -0.177 0.000 1.175 418 F HN 0.259 nan 8.300 nan 0.000 0.569 419 P HA 0.104 nan 4.420 nan 0.000 0.278 419 P C -1.118 176.310 177.300 0.213 0.000 1.238 419 P CA -0.290 62.920 63.100 0.182 0.000 0.794 419 P CB 0.334 32.097 31.700 0.105 0.000 0.955 420 Y N 0.919 121.357 120.300 0.229 0.000 2.457 420 Y HA 0.227 4.778 4.550 0.000 0.000 0.341 420 Y C 1.274 177.210 175.900 0.061 0.000 1.240 420 Y CA 0.002 58.172 58.100 0.116 0.000 1.437 420 Y CB 0.321 38.898 38.460 0.195 0.000 1.328 420 Y HN 0.241 nan 8.280 nan 0.000 0.588 421 K N 1.250 121.758 120.400 0.180 0.000 2.443 421 K HA 0.201 4.521 4.320 0.000 0.000 0.252 421 K C -0.906 175.694 176.600 0.000 0.000 0.933 421 K CA -0.997 55.337 56.287 0.078 0.000 0.792 421 K CB 2.259 34.816 32.500 0.094 0.000 1.185 421 K HN 0.562 nan 8.250 nan 0.000 0.425 422 Q N 3.115 122.874 119.800 -0.069 0.000 2.325 422 Q HA 0.047 4.387 4.340 0.000 0.000 0.256 422 Q C 0.602 176.575 176.000 -0.044 0.000 1.142 422 Q CA -0.188 55.540 55.803 -0.125 0.000 0.902 422 Q CB 0.465 29.079 28.738 -0.206 0.000 1.350 422 Q HN 0.647 nan 8.270 nan 0.000 0.449 423 V N 0.947 120.868 119.914 0.013 0.000 3.471 423 V HA 0.567 4.687 4.120 0.000 0.000 0.258 423 V C 0.368 176.528 176.094 0.109 0.000 1.192 423 V CA 0.654 63.023 62.300 0.116 0.000 1.116 423 V CB 0.021 31.924 31.823 0.134 0.000 0.792 423 V HN 0.608 nan 8.190 nan 0.000 0.459 424 A N -0.755 122.040 122.820 -0.041 0.000 2.608 424 A HA 0.798 5.118 4.320 0.000 0.000 0.292 424 A C -1.316 176.183 177.584 -0.141 0.000 1.066 424 A CA -0.278 51.662 52.037 -0.163 0.000 0.676 424 A CB 1.903 20.712 19.000 -0.318 0.000 1.277 424 A HN 0.556 nan 8.150 nan 0.000 0.413 425 V N 0.755 120.551 119.914 -0.197 0.000 2.808 425 V HA 0.514 4.635 4.120 0.000 0.000 0.308 425 V C -1.476 174.649 176.094 0.052 0.000 1.099 425 V CA -0.490 61.731 62.300 -0.131 0.000 0.920 425 V CB 1.937 33.506 31.823 -0.424 0.000 1.014 425 V HN 0.973 nan 8.190 nan 0.000 0.425 426 Y N 3.827 124.169 120.300 0.069 0.000 2.328 426 Y HA 0.618 5.169 4.550 0.000 0.000 0.337 426 Y C -0.374 175.698 175.900 0.286 0.000 0.966 426 Y CA -0.355 57.872 58.100 0.211 0.000 1.136 426 Y CB 1.009 39.597 38.460 0.213 0.000 1.170 426 Y HN 0.795 nan 8.280 nan 0.000 0.470 427 H N 4.937 123.811 119.070 -0.327 0.000 3.108 427 H HA 0.509 5.066 4.556 0.000 0.000 0.329 427 H C -1.747 173.517 175.328 -0.107 0.000 0.978 427 H CA -0.254 55.732 56.048 -0.102 0.000 1.413 427 H CB 1.435 31.192 29.762 -0.008 0.000 1.670 427 H HN 0.682 nan 8.280 nan 0.000 0.512 428 S N 3.615 119.195 115.700 -0.201 0.000 2.535 428 S HA 0.117 4.588 4.470 0.000 0.000 0.272 428 S C -0.448 174.000 174.600 -0.253 0.000 1.149 428 S CA -0.806 57.289 58.200 -0.175 0.000 0.888 428 S CB 0.956 64.034 63.200 -0.203 0.000 1.110 428 S HN 0.897 nan 8.310 nan 0.000 0.463 429 N N 1.539 119.894 118.700 -0.574 0.000 2.291 429 N HA 0.106 4.846 4.740 0.000 0.000 0.244 429 N C 0.181 175.509 175.510 -0.303 0.000 1.216 429 N CA 0.118 52.775 53.050 -0.654 0.000 0.879 429 N CB 0.302 38.064 38.487 -1.208 0.000 1.167 429 N HN 0.530 nan 8.380 nan 0.000 0.515 430 T N -3.704 110.771 114.554 -0.132 0.000 3.380 430 T HA 0.249 4.600 4.350 0.000 0.000 0.289 430 T C -0.202 174.535 174.700 0.062 0.000 1.012 430 T CA -0.342 61.738 62.100 -0.033 0.000 0.944 430 T CB -0.533 68.315 68.868 -0.033 0.000 1.172 430 T HN -0.064 nan 8.240 nan 0.000 0.502 431 T N 2.633 117.271 114.554 0.141 0.000 2.771 431 T HA 0.467 4.818 4.350 0.000 0.000 0.291 431 T C 0.369 175.167 174.700 0.163 0.000 0.954 431 T CA -0.287 61.932 62.100 0.197 0.000 1.045 431 T CB 1.379 70.439 68.868 0.320 0.000 0.917 431 T HN 0.434 nan 8.240 nan 0.000 0.484 432 S N 2.404 118.163 115.700 0.100 0.000 2.552 432 S HA -0.048 4.422 4.470 0.000 0.000 0.289 432 S C 1.801 176.438 174.600 0.062 0.000 1.304 432 S CA -0.461 57.776 58.200 0.062 0.000 1.063 432 S CB 0.179 63.381 63.200 0.003 0.000 0.848 432 S HN 0.894 nan 8.310 nan 0.000 0.499 433 H N 4.613 123.760 119.070 0.128 0.000 2.421 433 H HA -0.144 4.412 4.556 0.000 0.000 0.298 433 H C 1.746 177.158 175.328 0.140 0.000 1.087 433 H CA 1.716 57.836 56.048 0.121 0.000 1.330 433 H CB -0.632 29.202 29.762 0.121 0.000 1.388 433 H HN 0.798 nan 8.280 nan 0.000 0.526 434 F N 2.417 122.006 119.950 -0.603 0.000 2.216 434 F HA -0.108 4.419 4.527 0.000 0.000 0.300 434 F C 2.405 178.108 175.800 -0.163 0.000 1.085 434 F CA 1.293 59.090 58.000 -0.339 0.000 1.326 434 F CB 0.120 38.882 39.000 -0.397 0.000 1.027 434 F HN 0.231 nan 8.300 nan 0.000 0.497 435 I N -2.722 117.749 120.570 -0.165 0.000 3.968 435 I HA 0.062 4.232 4.170 0.000 0.000 0.328 435 I C 1.726 177.734 176.117 -0.181 0.000 1.290 435 I CA 0.083 61.248 61.300 -0.226 0.000 1.163 435 I CB -0.203 37.714 38.000 -0.140 0.000 1.024 435 I HN 0.081 nan 8.210 nan 0.000 0.413 436 L N 3.021 124.171 121.223 -0.122 0.000 2.042 436 L HA 0.024 4.364 4.340 0.000 0.000 0.210 436 L C -0.579 176.191 176.870 -0.167 0.000 1.076 436 L CA 2.423 57.179 54.840 -0.140 0.000 0.749 436 L CB -1.542 40.423 42.059 -0.158 0.000 0.893 436 L HN 0.158 nan 8.230 nan 0.000 0.432 437 P HA -0.120 nan 4.420 nan 0.000 0.216 437 P C 0.860 178.059 177.300 -0.169 0.000 1.150 437 P CA 1.757 64.769 63.100 -0.146 0.000 0.837 437 P CB -0.106 31.505 31.700 -0.149 0.000 0.786 438 D N -1.088 119.175 120.400 -0.229 0.000 2.178 438 D HA -0.112 4.529 4.640 0.000 0.000 0.202 438 D C 1.803 177.974 176.300 -0.215 0.000 0.974 438 D CA 0.734 54.599 54.000 -0.225 0.000 0.841 438 D CB -0.413 40.226 40.800 -0.269 0.000 0.953 438 D HN 0.038 nan 8.370 nan 0.000 0.478 439 I N 0.558 120.962 120.570 -0.277 0.000 2.202 439 I HA -0.159 4.011 4.170 0.000 0.000 0.242 439 I C 2.368 178.228 176.117 -0.429 0.000 1.091 439 I CA 0.768 61.813 61.300 -0.424 0.000 1.368 439 I CB -1.044 36.690 38.000 -0.444 0.000 1.058 439 I HN -0.004 nan 8.210 nan 0.000 0.410 440 V N 0.978 120.735 119.914 -0.261 0.000 2.287 440 V HA -0.317 3.804 4.120 0.000 0.000 0.248 440 V C 2.448 178.431 176.094 -0.185 0.000 1.053 440 V CA 1.951 64.156 62.300 -0.158 0.000 1.027 440 V CB -0.876 30.887 31.823 -0.099 0.000 0.646 440 V HN 0.292 nan 8.190 nan 0.000 0.447 441 F N 1.343 121.085 119.950 -0.348 0.000 2.120 441 F HA -0.274 4.254 4.527 0.000 0.000 0.300 441 F C 2.523 178.092 175.800 -0.384 0.000 1.095 441 F CA 2.489 60.240 58.000 -0.414 0.000 1.249 441 F CB -0.297 38.504 39.000 -0.330 0.000 0.995 441 F HN 0.044 nan 8.300 nan 0.000 0.480 442 K N -0.800 119.419 120.400 -0.302 0.000 2.032 442 K HA -0.258 4.062 4.320 0.000 0.000 0.209 442 K C 2.006 178.283 176.600 -0.539 0.000 1.048 442 K CA 2.162 58.158 56.287 -0.486 0.000 0.927 442 K CB -0.572 31.524 32.500 -0.674 0.000 0.712 442 K HN 0.353 nan 8.250 nan 0.000 0.441 443 Y N 0.945 121.064 120.300 -0.301 0.000 2.337 443 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 443 Y C 1.997 177.835 175.900 -0.104 0.000 1.123 443 Y CA 0.615 58.591 58.100 -0.207 0.000 1.201 443 Y CB -0.263 38.079 38.460 -0.197 0.000 1.011 443 Y HN -0.002 nan 8.280 nan 0.000 0.545 444 L N -1.234 119.916 121.223 -0.121 0.000 2.017 444 L HA -0.242 4.098 4.340 0.000 0.000 0.208 444 L C 2.346 179.131 176.870 -0.143 0.000 1.073 444 L CA 1.052 55.806 54.840 -0.142 0.000 0.745 444 L CB -0.547 41.256 42.059 -0.427 0.000 0.894 444 L HN 0.211 nan 8.230 nan 0.000 0.432 445 M N -0.750 118.620 119.600 -0.384 0.000 2.149 445 M HA -0.262 4.218 4.480 0.000 0.000 0.261 445 M C 2.328 178.524 176.300 -0.173 0.000 1.064 445 M CA 1.807 56.929 55.300 -0.298 0.000 1.102 445 M CB -0.857 31.435 32.600 -0.514 0.000 1.369 445 M HN 0.375 nan 8.290 nan 0.000 0.408 446 M N -0.718 118.776 119.600 -0.177 0.000 2.108 446 M HA -0.229 4.252 4.480 0.000 0.000 0.261 446 M C 0.298 176.382 176.300 -0.360 0.000 1.066 446 M CA 1.726 56.889 55.300 -0.229 0.000 1.107 446 M CB -0.198 32.297 32.600 -0.174 0.000 1.356 446 M HN 0.082 nan 8.290 nan 0.000 0.406 447 Y N 2.428 122.643 120.300 -0.141 0.000 2.930 447 Y HA 0.155 4.705 4.550 0.000 0.000 0.386 447 Y C 0.119 176.003 175.900 -0.026 0.000 1.185 447 Y CA -0.348 57.591 58.100 -0.268 0.000 1.922 447 Y CB -0.995 37.184 38.460 -0.469 0.000 2.006 447 Y HN 0.421 nan 8.280 nan 0.000 0.431 448 N N 1.081 119.809 118.700 0.047 0.000 2.740 448 N HA -0.264 4.477 4.740 0.000 0.000 0.248 448 N C -0.594 174.998 175.510 0.137 0.000 1.062 448 N CA 1.217 54.341 53.050 0.124 0.000 0.704 448 N CB -1.515 37.112 38.487 0.234 0.000 0.968 448 N HN 0.733 nan 8.380 nan 0.000 0.547 449 E N -2.824 117.438 120.200 0.104 0.000 2.230 449 E HA -0.279 4.071 4.350 0.000 0.000 0.206 449 E C 0.078 176.815 176.600 0.229 0.000 1.309 449 E CA 0.735 57.233 56.400 0.163 0.000 0.697 449 E CB -1.861 27.892 29.700 0.088 0.000 1.146 449 E HN 0.617 nan 8.360 nan 0.000 0.363 450 C N 2.069 121.520 119.300 0.252 0.000 2.523 450 C HA 0.097 4.557 4.460 0.000 0.000 0.406 450 C C -1.245 173.894 174.990 0.247 0.000 1.449 450 C CA -1.020 58.145 59.018 0.245 0.000 1.588 450 C CB -0.206 27.646 27.740 0.188 0.000 2.514 450 C HN 0.346 nan 8.230 nan 0.000 0.606 451 P HA 0.247 nan 4.420 nan 0.000 0.272 451 P C -0.752 176.592 177.300 0.073 0.000 1.223 451 P CA 0.104 63.240 63.100 0.060 0.000 0.784 451 P CB 0.949 32.489 31.700 -0.266 0.000 0.923 452 V N 3.241 123.223 119.914 0.114 0.000 2.735 452 V HA 0.474 4.595 4.120 0.000 0.000 0.310 452 V C -1.759 174.455 176.094 0.200 0.000 1.061 452 V CA -0.774 61.612 62.300 0.144 0.000 0.913 452 V CB 1.722 33.631 31.823 0.143 0.000 1.005 452 V HN 0.414 nan 8.190 nan 0.000 0.428 453 Y N 6.589 126.919 120.300 0.050 0.000 2.332 453 Y HA 0.650 5.200 4.550 0.000 0.000 0.326 453 Y C -0.439 175.518 175.900 0.095 0.000 0.978 453 Y CA -1.456 56.684 58.100 0.067 0.000 1.205 453 Y CB 1.365 39.868 38.460 0.070 0.000 1.131 453 Y HN 0.567 nan 8.280 nan 0.000 0.462 454 I N 5.019 125.590 120.570 0.002 0.000 2.354 454 I HA 0.256 4.426 4.170 0.000 0.000 0.292 454 I C -0.013 176.021 176.117 -0.139 0.000 0.989 454 I CA -0.920 60.361 61.300 -0.031 0.000 1.188 454 I CB 1.649 39.672 38.000 0.038 0.000 1.342 454 I HN 0.545 nan 8.210 nan 0.000 0.457 455 E N 6.483 126.622 120.200 -0.102 0.000 2.366 455 E HA 0.118 4.469 4.350 0.000 0.000 0.266 455 E C -0.644 175.934 176.600 -0.037 0.000 1.015 455 E CA -0.299 56.042 56.400 -0.099 0.000 0.906 455 E CB 0.685 30.356 29.700 -0.049 0.000 0.979 455 E HN 0.544 nan 8.360 nan 0.000 0.443 456 L N 5.972 127.173 121.223 -0.036 0.000 2.648 456 L HA 0.137 4.477 4.340 0.000 0.000 0.238 456 L C 0.220 177.097 176.870 0.011 0.000 1.316 456 L CA -0.769 54.072 54.840 0.002 0.000 1.241 456 L CB -1.117 40.949 42.059 0.012 0.000 1.499 456 L HN 0.543 nan 8.230 nan 0.000 0.411 457 N N -1.521 117.190 118.700 0.019 0.000 2.322 457 N HA 0.065 4.805 4.740 0.000 0.000 0.270 457 N C 0.958 176.490 175.510 0.036 0.000 1.286 457 N CA -0.449 52.618 53.050 0.028 0.000 0.948 457 N CB 0.353 38.862 38.487 0.037 0.000 1.164 457 N HN -0.012 nan 8.380 nan 0.000 0.551 458 S N -1.048 114.674 115.700 0.037 0.000 2.370 458 S HA -0.138 4.332 4.470 0.000 0.000 0.226 458 S C 1.617 176.246 174.600 0.047 0.000 1.033 458 S CA 1.791 60.013 58.200 0.037 0.000 1.011 458 S CB -0.692 62.526 63.200 0.031 0.000 0.852 458 S HN 0.748 nan 8.310 nan 0.000 0.457 459 T N 1.343 115.935 114.554 0.062 0.000 2.777 459 T HA -0.009 4.341 4.350 0.000 0.000 0.266 459 T C 2.080 176.819 174.700 0.065 0.000 1.040 459 T CA 1.228 63.374 62.100 0.077 0.000 1.141 459 T CB -0.777 68.166 68.868 0.125 0.000 0.868 459 T HN 0.538 nan 8.240 nan 0.000 0.444 460 G N 1.097 109.935 108.800 0.063 0.000 2.422 460 G HA2 -0.169 3.792 3.960 0.000 0.000 0.218 460 G HA3 -0.169 3.792 3.960 0.000 0.000 0.218 460 G C 1.697 176.624 174.900 0.045 0.000 1.146 460 G CA 0.750 45.880 45.100 0.050 0.000 0.769 460 G HN 0.418 nan 8.290 nan 0.000 0.547 461 V N 0.771 120.711 119.914 0.044 0.000 2.287 461 V HA -0.205 3.915 4.120 0.000 0.000 0.248 461 V C 3.042 179.165 176.094 0.049 0.000 1.053 461 V CA 2.319 64.647 62.300 0.047 0.000 1.027 461 V CB -0.443 31.406 31.823 0.043 0.000 0.646 461 V HN 0.494 nan 8.190 nan 0.000 0.447 462 S N -0.510 115.218 115.700 0.047 0.000 2.368 462 S HA -0.137 4.334 4.470 0.000 0.000 0.225 462 S C 1.948 176.573 174.600 0.043 0.000 1.030 462 S CA 1.326 59.555 58.200 0.049 0.000 0.999 462 S CB -0.225 63.008 63.200 0.055 0.000 0.844 462 S HN 0.407 nan 8.310 nan 0.000 0.459 463 I N 2.085 122.677 120.570 0.036 0.000 2.226 463 I HA -0.085 4.085 4.170 0.000 0.000 0.245 463 I C 2.842 178.979 176.117 0.033 0.000 1.100 463 I CA 1.328 62.639 61.300 0.019 0.000 1.374 463 I CB -1.941 36.062 38.000 0.005 0.000 1.057 463 I HN 0.364 nan 8.210 nan 0.000 0.413 464 A N 0.822 123.673 122.820 0.052 0.000 1.902 464 A HA -0.251 4.069 4.320 0.000 0.000 0.217 464 A C 2.475 180.104 177.584 0.075 0.000 1.181 464 A CA 1.938 54.020 52.037 0.075 0.000 0.623 464 A CB -0.582 18.468 19.000 0.083 0.000 0.818 464 A HN 0.391 nan 8.150 nan 0.000 0.443 465 K N -0.247 120.190 120.400 0.061 0.000 2.057 465 K HA -0.110 4.210 4.320 0.000 0.000 0.207 465 K C 2.204 178.829 176.600 0.042 0.000 1.049 465 K CA 1.575 57.896 56.287 0.056 0.000 0.931 465 K CB -0.194 32.336 32.500 0.050 0.000 0.714 465 K HN 0.414 nan 8.250 nan 0.000 0.440 466 S N 1.304 117.021 115.700 0.027 0.000 2.368 466 S HA -0.107 4.363 4.470 0.000 0.000 0.225 466 S C 1.849 176.443 174.600 -0.009 0.000 1.030 466 S CA 1.152 59.349 58.200 -0.005 0.000 0.999 466 S CB -0.214 62.968 63.200 -0.031 0.000 0.844 466 S HN 0.259 nan 8.310 nan 0.000 0.459 467 L N 0.897 122.138 121.223 0.028 0.000 2.046 467 L HA -0.153 4.188 4.340 0.000 0.000 0.208 467 L C 2.758 179.706 176.870 0.129 0.000 1.077 467 L CA 1.298 56.189 54.840 0.085 0.000 0.747 467 L CB -0.618 41.528 42.059 0.144 0.000 0.896 467 L HN 0.335 nan 8.230 nan 0.000 0.432 468 A N -0.810 122.077 122.820 0.112 0.000 1.897 468 A HA -0.149 4.171 4.320 0.000 0.000 0.215 468 A C 2.221 179.844 177.584 0.064 0.000 1.181 468 A CA 1.441 53.540 52.037 0.104 0.000 0.620 468 A CB -0.181 18.875 19.000 0.094 0.000 0.821 468 A HN 0.277 nan 8.150 nan 0.000 0.443 469 M N -0.873 118.750 119.600 0.039 0.000 2.556 469 M HA 0.072 4.552 4.480 0.000 0.000 0.264 469 M C 0.917 177.215 176.300 -0.004 0.000 1.163 469 M CA 0.978 56.290 55.300 0.020 0.000 1.186 469 M CB -0.991 31.622 32.600 0.022 0.000 1.321 469 M HN 0.315 nan 8.290 nan 0.000 0.485 470 D N 0.062 120.445 120.400 -0.028 0.000 2.338 470 D HA 0.144 4.784 4.640 0.000 0.000 0.224 470 D C 2.063 178.289 176.300 -0.124 0.000 0.967 470 D CA 0.803 54.762 54.000 -0.068 0.000 0.896 470 D CB 0.430 41.183 40.800 -0.079 0.000 1.028 470 D HN 0.260 nan 8.370 nan 0.000 0.493 471 L N 0.488 121.619 121.223 -0.153 0.000 2.529 471 L HA 0.126 4.466 4.340 0.000 0.000 0.223 471 L C -0.047 176.767 176.870 -0.093 0.000 1.113 471 L CA 0.179 54.841 54.840 -0.297 0.000 0.861 471 L CB -0.069 41.676 42.059 -0.523 0.000 1.012 471 L HN -0.080 nan 8.230 nan 0.000 0.461 472 E N -0.686 119.530 120.200 0.027 0.000 2.389 472 E HA -0.292 4.058 4.350 0.000 0.000 0.243 472 E C -0.425 176.295 176.600 0.201 0.000 1.154 472 E CA 0.309 56.762 56.400 0.088 0.000 0.723 472 E CB -1.601 28.126 29.700 0.044 0.000 1.261 472 E HN 0.341 nan 8.360 nan 0.000 0.390 473 Y N 0.744 121.127 120.300 0.138 0.000 2.336 473 Y HA 0.242 4.792 4.550 0.000 0.000 0.335 473 Y C 0.791 176.764 175.900 0.122 0.000 1.046 473 Y CA -0.528 57.693 58.100 0.201 0.000 1.198 473 Y CB 1.077 39.705 38.460 0.281 0.000 1.182 473 Y HN -0.049 nan 8.280 nan 0.000 0.502 474 D N 3.271 123.425 120.400 -0.410 0.000 2.559 474 D HA 0.074 4.714 4.640 0.000 0.000 0.234 474 D C -0.537 175.583 176.300 -0.300 0.000 1.226 474 D CA 0.219 54.081 54.000 -0.230 0.000 0.830 474 D CB -0.227 40.499 40.800 -0.123 0.000 1.028 474 D HN 0.409 nan 8.370 nan 0.000 0.492 475 N N 0.641 119.010 118.700 -0.552 0.000 2.660 475 N HA 0.234 4.974 4.740 0.000 0.000 0.316 475 N C -1.115 174.437 175.510 0.070 0.000 1.774 475 N CA -0.239 52.695 53.050 -0.193 0.000 0.946 475 N CB 0.052 38.419 38.487 -0.201 0.000 1.322 475 N HN 0.161 nan 8.380 nan 0.000 0.492 476 I N 1.488 122.125 120.570 0.112 0.000 2.325 476 I HA 0.302 4.472 4.170 0.000 0.000 0.291 476 I C 0.482 176.678 176.117 0.131 0.000 1.019 476 I CA -0.588 60.817 61.300 0.175 0.000 1.302 476 I CB 1.193 39.310 38.000 0.195 0.000 1.401 476 I HN -0.015 nan 8.210 nan 0.000 0.485 477 I N 5.910 126.540 120.570 0.100 0.000 2.471 477 I HA 0.136 4.306 4.170 0.000 0.000 0.286 477 I C -0.356 175.892 176.117 0.219 0.000 1.079 477 I CA 0.076 61.414 61.300 0.062 0.000 1.398 477 I CB 0.479 38.370 38.000 -0.182 0.000 1.403 477 I HN 0.570 nan 8.210 nan 0.000 0.530 478 C N 5.341 124.747 119.300 0.177 0.000 2.408 478 C HA 0.230 4.690 4.460 0.000 0.000 0.321 478 C C 1.261 176.349 174.990 0.163 0.000 1.245 478 C CA -0.688 58.448 59.018 0.196 0.000 1.523 478 C CB 1.362 29.192 27.740 0.151 0.000 2.178 478 C HN 0.725 nan 8.230 nan 0.000 0.488 479 D N 1.095 121.623 120.400 0.213 0.000 2.178 479 D HA -0.028 4.612 4.640 0.000 0.000 0.202 479 D C 1.178 177.492 176.300 0.023 0.000 0.974 479 D CA 1.584 55.673 54.000 0.149 0.000 0.841 479 D CB 0.223 41.141 40.800 0.197 0.000 0.953 479 D HN 0.763 nan 8.370 nan 0.000 0.478 480 S N -2.051 113.648 115.700 -0.002 0.000 2.727 480 S HA 0.280 4.750 4.470 0.000 0.000 0.278 480 S C 0.114 174.672 174.600 -0.070 0.000 1.186 480 S CA -0.735 57.380 58.200 -0.142 0.000 0.836 480 S CB -0.008 63.149 63.200 -0.072 0.000 1.186 480 S HN -0.158 nan 8.310 nan 0.000 0.499 481 F N 1.091 121.079 119.950 0.063 0.000 2.407 481 F HA 0.223 4.751 4.527 0.000 0.000 0.299 481 F C 1.836 177.669 175.800 0.056 0.000 1.097 481 F CA 0.662 58.695 58.000 0.056 0.000 1.422 481 F CB -0.541 38.486 39.000 0.044 0.000 1.067 481 F HN 0.631 nan 8.300 nan 0.000 0.539 482 I N -3.789 116.907 120.570 0.209 0.000 4.018 482 I HA 0.278 4.448 4.170 0.000 0.000 0.337 482 I C -0.623 175.560 176.117 0.110 0.000 1.327 482 I CA 0.070 61.457 61.300 0.146 0.000 1.100 482 I CB 0.101 38.174 38.000 0.123 0.000 1.025 482 I HN -0.235 nan 8.210 nan 0.000 0.396 483 D N 3.034 123.498 120.400 0.107 0.000 2.454 483 D HA 0.358 4.998 4.640 0.000 0.000 0.247 483 D C 0.101 176.472 176.300 0.118 0.000 1.129 483 D CA -0.254 53.804 54.000 0.097 0.000 0.877 483 D CB 2.292 43.146 40.800 0.090 0.000 1.082 483 D HN 0.243 nan 8.370 nan 0.000 0.537 484 L N 2.034 123.326 121.223 0.115 0.000 2.919 484 L HA 0.354 4.694 4.340 0.000 0.000 0.242 484 L C 1.125 178.080 176.870 0.142 0.000 1.366 484 L CA -0.147 54.772 54.840 0.132 0.000 1.212 484 L CB -0.371 41.759 42.059 0.119 0.000 1.604 484 L HN 0.477 nan 8.230 nan 0.000 0.433 485 G N -0.202 108.697 108.800 0.165 0.000 2.398 485 G HA2 0.057 4.017 3.960 0.000 0.000 0.251 485 G HA3 0.057 4.017 3.960 0.000 0.000 0.251 485 G C -1.359 173.591 174.900 0.084 0.000 1.277 485 G CA -0.790 44.394 45.100 0.140 0.000 0.927 485 G HN -0.039 nan 8.290 nan 0.000 0.477 486 M N 1.699 121.138 119.600 -0.268 0.000 2.077 486 M HA 0.426 4.906 4.480 0.000 0.000 0.348 486 M C 0.410 176.684 176.300 -0.043 0.000 1.252 486 M CA -0.459 54.707 55.300 -0.224 0.000 1.096 486 M CB 0.409 32.649 32.600 -0.601 0.000 1.568 486 M HN 0.493 nan 8.290 nan 0.000 0.456 487 K N 4.266 124.704 120.400 0.064 0.000 2.448 487 K HA 0.049 4.369 4.320 0.000 0.000 0.278 487 K C -0.398 176.204 176.600 0.004 0.000 1.009 487 K CA 0.131 56.444 56.287 0.044 0.000 0.995 487 K CB 0.639 33.184 32.500 0.075 0.000 0.917 487 K HN 0.658 nan 8.250 nan 0.000 0.481 488 Q N 1.824 121.615 119.800 -0.015 0.000 2.337 488 Q HA 0.075 4.416 4.340 0.000 0.000 0.270 488 Q C -0.583 175.385 176.000 -0.054 0.000 1.002 488 Q CA 0.223 55.998 55.803 -0.045 0.000 0.888 488 Q CB 1.082 29.803 28.738 -0.028 0.000 1.222 488 Q HN 0.726 nan 8.270 nan 0.000 0.400 489 S N 0.556 116.192 115.700 -0.107 0.000 2.565 489 S HA 0.303 4.774 4.470 0.000 0.000 0.269 489 S C -0.141 174.364 174.600 -0.157 0.000 1.153 489 S CA -1.031 57.101 58.200 -0.114 0.000 0.835 489 S CB 1.497 64.626 63.200 -0.118 0.000 1.122 489 S HN 0.594 nan 8.310 nan 0.000 0.462 490 K N 0.873 121.202 120.400 -0.118 0.000 2.103 490 K HA -0.034 4.286 4.320 0.000 0.000 0.204 490 K C 2.377 178.877 176.600 -0.167 0.000 1.052 490 K CA 1.278 57.496 56.287 -0.114 0.000 0.945 490 K CB -0.208 32.252 32.500 -0.067 0.000 0.722 490 K HN 0.735 nan 8.250 nan 0.000 0.443 491 R N 1.102 121.491 120.500 -0.185 0.000 2.120 491 R HA -0.088 4.252 4.340 0.000 0.000 0.234 491 R C 2.138 178.140 176.300 -0.497 0.000 1.123 491 R CA 1.869 57.837 56.100 -0.220 0.000 0.975 491 R CB -0.656 29.576 30.300 -0.114 0.000 0.866 491 R HN 0.115 nan 8.270 nan 0.000 0.446 492 S N 1.039 116.240 115.700 -0.831 0.000 2.382 492 S HA -0.178 4.292 4.470 0.000 0.000 0.228 492 S C 2.005 176.116 174.600 -0.814 0.000 1.027 492 S CA 1.233 58.425 58.200 -1.680 0.000 0.991 492 S CB -0.196 61.993 63.200 -1.685 0.000 0.823 492 S HN 0.495 nan 8.310 nan 0.000 0.469 493 K N 1.643 121.793 120.400 -0.417 0.000 2.025 493 K HA 0.033 4.353 4.320 0.000 0.000 0.207 493 K C 2.387 178.932 176.600 -0.093 0.000 1.049 493 K CA 1.123 57.303 56.287 -0.178 0.000 0.933 493 K CB -0.663 31.781 32.500 -0.093 0.000 0.714 493 K HN 0.420 nan 8.250 nan 0.000 0.438 494 A N 1.134 123.893 122.820 -0.101 0.000 1.858 494 A HA -0.163 4.157 4.320 0.000 0.000 0.216 494 A C 2.106 179.698 177.584 0.013 0.000 1.190 494 A CA 1.674 53.697 52.037 -0.025 0.000 0.617 494 A CB -0.423 18.559 19.000 -0.029 0.000 0.827 494 A HN 0.298 nan 8.150 nan 0.000 0.443 495 M N -0.377 119.226 119.600 0.005 0.000 2.229 495 M HA -0.032 4.448 4.480 0.000 0.000 0.264 495 M C 2.263 178.688 176.300 0.207 0.000 1.063 495 M CA 1.213 56.602 55.300 0.148 0.000 1.114 495 M CB -1.973 30.828 32.600 0.334 0.000 1.387 495 M HN 0.462 nan 8.290 nan 0.000 0.420 496 G N -0.494 108.409 108.800 0.172 0.000 2.408 496 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 496 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 496 G C 1.735 176.704 174.900 0.115 0.000 1.150 496 G CA 0.908 46.128 45.100 0.200 0.000 0.776 496 G HN 0.469 nan 8.290 nan 0.000 0.542 497 C N 0.464 119.816 119.300 0.087 0.000 2.432 497 C HA -0.013 4.447 4.460 0.000 0.000 0.277 497 C C 3.386 178.430 174.990 0.089 0.000 1.249 497 C CA 1.313 60.388 59.018 0.095 0.000 1.725 497 C CB -0.858 26.968 27.740 0.143 0.000 2.028 497 C HN 0.410 nan 8.230 nan 0.000 0.477 498 S N 0.596 116.347 115.700 0.085 0.000 2.370 498 S HA -0.147 4.323 4.470 0.000 0.000 0.226 498 S C 2.150 176.788 174.600 0.063 0.000 1.033 498 S CA 1.479 59.722 58.200 0.071 0.000 1.011 498 S CB -0.441 62.801 63.200 0.069 0.000 0.852 498 S HN 0.713 nan 8.310 nan 0.000 0.457 499 A N 1.028 123.891 122.820 0.072 0.000 1.902 499 A HA -0.033 4.287 4.320 0.000 0.000 0.217 499 A C 2.111 179.726 177.584 0.052 0.000 1.181 499 A CA 1.358 53.423 52.037 0.046 0.000 0.623 499 A CB -0.681 18.334 19.000 0.024 0.000 0.818 499 A HN 0.434 nan 8.150 nan 0.000 0.443 500 L N 0.106 121.371 121.223 0.070 0.000 2.046 500 L HA -0.122 4.218 4.340 0.000 0.000 0.208 500 L C 2.304 179.215 176.870 0.069 0.000 1.077 500 L CA 2.622 57.516 54.840 0.089 0.000 0.747 500 L CB -0.517 41.587 42.059 0.076 0.000 0.896 500 L HN 0.477 nan 8.230 nan 0.000 0.432 501 K N -0.744 119.690 120.400 0.058 0.000 2.032 501 K HA -0.218 4.103 4.320 0.000 0.000 0.209 501 K C 1.694 178.315 176.600 0.035 0.000 1.048 501 K CA 1.948 58.264 56.287 0.048 0.000 0.927 501 K CB -0.202 32.331 32.500 0.055 0.000 0.712 501 K HN 0.364 nan 8.250 nan 0.000 0.441 502 D N 0.892 121.310 120.400 0.030 0.000 2.117 502 D HA -0.136 4.504 4.640 0.000 0.000 0.198 502 D C 2.052 178.355 176.300 0.005 0.000 0.982 502 D CA 0.955 54.961 54.000 0.010 0.000 0.828 502 D CB -0.175 40.626 40.800 0.002 0.000 0.967 502 D HN 0.225 nan 8.370 nan 0.000 0.464 503 L N 0.382 121.628 121.223 0.039 0.000 2.012 503 L HA -0.150 4.191 4.340 0.000 0.000 0.210 503 L C 2.512 179.410 176.870 0.045 0.000 1.073 503 L CA 0.882 55.760 54.840 0.062 0.000 0.748 503 L CB -0.270 41.895 42.059 0.177 0.000 0.891 503 L HN 0.029 nan 8.230 nan 0.000 0.431 504 I N -0.664 119.936 120.570 0.050 0.000 2.286 504 I HA -0.231 3.939 4.170 0.000 0.000 0.245 504 I C 2.381 178.502 176.117 0.006 0.000 1.104 504 I CA 1.186 62.503 61.300 0.029 0.000 1.397 504 I CB -0.261 37.755 38.000 0.026 0.000 1.072 504 I HN 0.263 nan 8.210 nan 0.000 0.417 505 E N 0.942 121.144 120.200 0.003 0.000 2.204 505 E HA -0.193 4.157 4.350 0.000 0.000 0.195 505 E C 1.582 178.167 176.600 -0.024 0.000 0.990 505 E CA 0.915 57.310 56.400 -0.008 0.000 0.821 505 E CB 0.040 29.739 29.700 -0.003 0.000 0.750 505 E HN 0.435 nan 8.360 nan 0.000 0.477 506 K N 0.458 120.834 120.400 -0.039 0.000 2.417 506 K HA -0.003 4.317 4.320 0.000 0.000 0.196 506 K C -0.431 176.123 176.600 -0.076 0.000 1.023 506 K CA 0.128 56.373 56.287 -0.070 0.000 1.122 506 K CB 0.527 32.963 32.500 -0.106 0.000 0.850 506 K HN -0.025 nan 8.250 nan 0.000 0.521 507 D N 0.799 121.172 120.400 -0.046 0.000 2.870 507 D HA -0.178 4.462 4.640 0.000 0.000 0.228 507 D C 0.212 176.486 176.300 -0.043 0.000 1.147 507 D CA 1.002 54.981 54.000 -0.035 0.000 0.757 507 D CB -0.828 39.951 40.800 -0.035 0.000 1.091 507 D HN 0.360 nan 8.370 nan 0.000 0.429 508 K N -0.496 119.869 120.400 -0.058 0.000 2.367 508 K HA 0.133 4.454 4.320 0.000 0.000 0.194 508 K C 0.644 177.290 176.600 0.076 0.000 1.027 508 K CA 0.023 56.268 56.287 -0.070 0.000 1.075 508 K CB 0.804 33.149 32.500 -0.259 0.000 0.845 508 K HN 0.066 nan 8.250 nan 0.000 0.529 509 L N 1.251 122.537 121.223 0.106 0.000 2.439 509 L HA 0.391 4.731 4.340 0.000 0.000 0.270 509 L C -1.487 175.428 176.870 0.075 0.000 0.972 509 L CA -0.753 54.190 54.840 0.170 0.000 0.836 509 L CB 1.311 43.515 42.059 0.243 0.000 1.255 509 L HN -0.161 nan 8.230 nan 0.000 0.404 510 I N 6.176 126.780 120.570 0.056 0.000 2.331 510 I HA 0.366 4.536 4.170 0.000 0.000 0.292 510 I C -0.172 175.910 176.117 -0.057 0.000 0.998 510 I CA -0.492 60.808 61.300 0.000 0.000 1.267 510 I CB 1.313 39.316 38.000 0.005 0.000 1.386 510 I HN 0.417 nan 8.210 nan 0.000 0.476 511 I N 6.535 127.054 120.570 -0.085 0.000 2.354 511 I HA 0.311 4.482 4.170 0.000 0.000 0.292 511 I C 0.906 176.896 176.117 -0.211 0.000 0.989 511 I CA -0.156 61.054 61.300 -0.149 0.000 1.188 511 I CB 1.231 39.165 38.000 -0.109 0.000 1.342 511 I HN 0.496 nan 8.210 nan 0.000 0.457 512 N N 2.981 121.440 118.700 -0.402 0.000 2.273 512 N HA 0.001 4.742 4.740 0.000 0.000 0.192 512 N C 0.419 175.566 175.510 -0.606 0.000 1.132 512 N CA 0.174 52.876 53.050 -0.580 0.000 0.887 512 N CB 0.609 38.461 38.487 -1.059 0.000 1.048 512 N HN 0.595 nan 8.380 nan 0.000 0.490 513 H N 1.717 120.382 119.070 -0.675 0.000 2.562 513 H HA 0.101 4.657 4.556 0.000 0.000 0.314 513 H C 0.991 176.133 175.328 -0.310 0.000 1.079 513 H CA -0.011 55.797 56.048 -0.401 0.000 1.349 513 H CB 1.602 31.148 29.762 -0.360 0.000 1.432 513 H HN -0.079 nan 8.280 nan 0.000 0.479 514 K N 3.225 123.203 120.400 -0.704 0.000 2.020 514 K HA -0.144 4.176 4.320 0.000 0.000 0.212 514 K C 1.966 177.982 176.600 -0.972 0.000 1.050 514 K CA 1.865 57.507 56.287 -1.076 0.000 0.929 514 K CB -0.468 31.176 32.500 -1.427 0.000 0.714 514 K HN 0.805 nan 8.250 nan 0.000 0.443 515 G N -0.532 107.462 108.800 -1.343 0.000 2.408 515 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 515 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 515 G C 1.390 175.925 174.900 -0.608 0.000 1.150 515 G CA 1.279 45.850 45.100 -0.882 0.000 0.776 515 G HN 0.373 nan 8.290 nan 0.000 0.542 516 T N 1.323 115.556 114.554 -0.535 0.000 2.746 516 T HA -0.044 4.306 4.350 0.000 0.000 0.267 516 T C 2.374 176.933 174.700 -0.235 0.000 1.039 516 T CA 0.918 62.872 62.100 -0.245 0.000 1.142 516 T CB -0.139 68.675 68.868 -0.091 0.000 0.866 516 T HN 0.249 nan 8.240 nan 0.000 0.444 517 I N 0.975 121.392 120.570 -0.255 0.000 2.226 517 I HA -0.211 3.959 4.170 0.000 0.000 0.245 517 I C 2.785 178.796 176.117 -0.176 0.000 1.100 517 I CA 1.307 62.507 61.300 -0.166 0.000 1.374 517 I CB -0.401 37.539 38.000 -0.099 0.000 1.057 517 I HN 0.300 nan 8.210 nan 0.000 0.413 518 Q N 0.461 120.106 119.800 -0.258 0.000 2.096 518 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 518 Q C 2.104 177.969 176.000 -0.225 0.000 0.982 518 Q CA 1.627 57.281 55.803 -0.250 0.000 0.850 518 Q CB -0.121 28.432 28.738 -0.309 0.000 0.901 518 Q HN 0.547 nan 8.270 nan 0.000 0.422 519 E N 0.423 120.501 120.200 -0.204 0.000 2.106 519 E HA -0.137 4.213 4.350 0.000 0.000 0.192 519 E C 2.067 178.645 176.600 -0.036 0.000 0.984 519 E CA 0.643 56.975 56.400 -0.114 0.000 0.806 519 E CB -0.038 29.601 29.700 -0.102 0.000 0.750 519 E HN 0.317 nan 8.360 nan 0.000 0.458 520 L N 0.580 121.761 121.223 -0.071 0.000 2.083 520 L HA -0.181 4.160 4.340 0.000 0.000 0.209 520 L C 2.454 179.342 176.870 0.031 0.000 1.083 520 L CA 1.137 55.967 54.840 -0.017 0.000 0.752 520 L CB -0.247 41.781 42.059 -0.053 0.000 0.899 520 L HN 0.020 nan 8.230 nan 0.000 0.433 521 R N -0.715 119.769 120.500 -0.027 0.000 2.285 521 R HA -0.087 4.253 4.340 0.000 0.000 0.213 521 R C 1.651 177.952 176.300 0.001 0.000 1.068 521 R CA 1.525 57.614 56.100 -0.020 0.000 1.004 521 R CB -0.185 30.078 30.300 -0.061 0.000 0.873 521 R HN 0.478 nan 8.270 nan 0.000 0.467 522 T N -3.643 110.919 114.554 0.013 0.000 3.084 522 T HA 0.137 4.487 4.350 0.000 0.000 0.270 522 T C 0.021 174.826 174.700 0.175 0.000 1.008 522 T CA -0.498 61.652 62.100 0.084 0.000 0.900 522 T CB 0.008 68.884 68.868 0.013 0.000 1.084 522 T HN -0.028 nan 8.240 nan 0.000 0.538 523 F N 3.349 123.314 119.950 0.026 0.000 2.421 523 F HA 0.589 5.116 4.527 0.000 0.000 0.358 523 F C 0.662 176.482 175.800 0.034 0.000 1.115 523 F CA -0.932 57.090 58.000 0.037 0.000 1.160 523 F CB 0.859 39.870 39.000 0.018 0.000 1.123 523 F HN 0.098 nan 8.300 nan 0.000 0.508 524 S N 4.103 119.562 115.700 -0.401 0.000 2.572 524 S HA 0.017 4.487 4.470 0.000 0.000 0.279 524 S C 1.314 175.754 174.600 -0.266 0.000 1.341 524 S CA -0.118 57.918 58.200 -0.274 0.000 1.043 524 S CB 0.464 63.505 63.200 -0.266 0.000 0.887 524 S HN 0.843 nan 8.310 nan 0.000 0.516 525 E N 2.527 122.674 120.200 -0.087 0.000 2.478 525 E HA -0.014 4.336 4.350 0.000 0.000 0.198 525 E C 0.320 176.888 176.600 -0.053 0.000 1.046 525 E CA 0.419 56.807 56.400 -0.020 0.000 0.870 525 E CB -0.149 29.557 29.700 0.010 0.000 0.818 525 E HN 0.640 nan 8.360 nan 0.000 0.527 526 K N -0.324 120.009 120.400 -0.112 0.000 2.433 526 K HA 0.594 4.914 4.320 0.000 0.000 0.252 526 K C 0.129 176.645 176.600 -0.139 0.000 1.015 526 K CA -0.833 55.400 56.287 -0.091 0.000 0.860 526 K CB 1.514 33.979 32.500 -0.060 0.000 1.359 526 K HN -0.040 nan 8.250 nan 0.000 0.452 537 H N 1.889 121.107 119.070 0.246 0.000 2.690 537 H HA 0.166 4.722 4.556 0.000 0.000 0.365 537 H C -0.417 174.998 175.328 0.144 0.000 1.142 537 H CA 0.498 56.641 56.048 0.159 0.000 1.417 537 H CB 1.381 31.200 29.762 0.095 0.000 1.446 537 H HN 0.665 nan 8.280 nan 0.000 0.599 538 D N -0.093 120.471 120.400 0.273 0.000 2.562 538 D HA -0.025 4.616 4.640 0.000 0.000 0.246 538 D C 0.200 176.581 176.300 0.134 0.000 1.347 538 D CA -0.220 53.913 54.000 0.222 0.000 0.800 538 D CB -0.184 40.835 40.800 0.364 0.000 1.111 538 D HN 0.368 nan 8.370 nan 0.000 0.508 539 D N 1.008 121.501 120.400 0.155 0.000 2.144 539 D HA -0.062 4.578 4.640 0.000 0.000 0.200 539 D C 2.103 178.438 176.300 0.059 0.000 0.978 539 D CA 0.651 54.736 54.000 0.142 0.000 0.833 539 D CB 0.529 41.472 40.800 0.238 0.000 0.961 539 D HN 0.286 nan 8.370 nan 0.000 0.470 540 L N 0.741 121.948 121.223 -0.026 0.000 2.093 540 L HA -0.125 4.215 4.340 0.000 0.000 0.208 540 L C 2.618 179.421 176.870 -0.111 0.000 1.085 540 L CA 0.508 55.285 54.840 -0.105 0.000 0.755 540 L CB -0.261 41.660 42.059 -0.231 0.000 0.904 540 L HN -0.095 nan 8.230 nan 0.000 0.435 541 V N -0.819 119.002 119.914 -0.155 0.000 2.358 541 V HA -0.257 3.863 4.120 0.000 0.000 0.246 541 V C 2.543 178.495 176.094 -0.237 0.000 1.047 541 V CA 1.359 63.486 62.300 -0.288 0.000 1.035 541 V CB -0.386 31.084 31.823 -0.587 0.000 0.658 541 V HN 0.356 nan 8.190 nan 0.000 0.452 542 M N -0.168 119.352 119.600 -0.132 0.000 2.213 542 M HA -0.115 4.365 4.480 0.000 0.000 0.263 542 M C 2.480 178.783 176.300 0.004 0.000 1.062 542 M CA 1.809 57.083 55.300 -0.044 0.000 1.105 542 M CB -1.494 31.131 32.600 0.042 0.000 1.385 542 M HN 0.469 nan 8.290 nan 0.000 0.417 543 S N 0.448 116.161 115.700 0.022 0.000 2.383 543 S HA -0.040 4.430 4.470 0.000 0.000 0.227 543 S C 1.948 176.598 174.600 0.082 0.000 1.026 543 S CA 0.796 59.032 58.200 0.060 0.000 0.981 543 S CB -0.076 63.163 63.200 0.064 0.000 0.818 543 S HN 0.474 nan 8.310 nan 0.000 0.472 544 L N 0.983 122.227 121.223 0.037 0.000 2.201 544 L HA -0.024 4.316 4.340 0.000 0.000 0.212 544 L C 2.372 179.331 176.870 0.148 0.000 1.105 544 L CA 0.639 55.537 54.840 0.097 0.000 0.775 544 L CB -0.457 41.609 42.059 0.012 0.000 0.913 544 L HN 0.239 nan 8.230 nan 0.000 0.440 545 V N 0.212 120.158 119.914 0.054 0.000 2.427 545 V HA -0.266 3.855 4.120 0.000 0.000 0.248 545 V C 2.313 178.498 176.094 0.152 0.000 1.051 545 V CA 1.589 63.930 62.300 0.069 0.000 1.048 545 V CB -0.237 31.585 31.823 -0.001 0.000 0.666 545 V HN 0.318 nan 8.190 nan 0.000 0.456 546 I N -0.621 120.047 120.570 0.163 0.000 2.163 546 I HA -0.286 3.885 4.170 0.000 0.000 0.243 546 I C 2.338 178.669 176.117 0.357 0.000 1.085 546 I CA 2.002 63.447 61.300 0.242 0.000 1.347 546 I CB -0.493 37.598 38.000 0.152 0.000 1.044 546 I HN 0.349 nan 8.210 nan 0.000 0.408 547 F N 1.931 121.980 119.950 0.166 0.000 2.095 547 F HA -0.147 4.380 4.527 0.000 0.000 0.298 547 F C 2.336 178.176 175.800 0.066 0.000 1.104 547 F CA 1.715 59.785 58.000 0.116 0.000 1.232 547 F CB -0.967 38.074 39.000 0.068 0.000 0.987 547 F HN -0.002 nan 8.300 nan 0.000 0.475 548 G N 0.178 108.969 108.800 -0.016 0.000 2.446 548 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 548 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 548 G C 1.733 176.595 174.900 -0.064 0.000 1.168 548 G CA 0.714 45.746 45.100 -0.113 0.000 0.771 548 G HN 0.686 nan 8.290 nan 0.000 0.551 549 W N 0.620 121.861 121.300 -0.098 0.000 2.358 549 W HA -0.118 4.543 4.660 0.000 0.000 0.303 549 W C 2.136 178.598 176.519 -0.095 0.000 1.208 549 W CA 0.992 58.310 57.345 -0.045 0.000 1.274 549 W CB -0.171 29.325 29.460 0.059 0.000 1.138 549 W HN 0.217 nan 8.180 nan 0.000 0.515 550 L N 2.171 123.314 121.223 -0.132 0.000 2.042 550 L HA -0.237 4.103 4.340 0.000 0.000 0.210 550 L C 2.797 179.277 176.870 -0.650 0.000 1.076 550 L CA 3.136 57.737 54.840 -0.399 0.000 0.749 550 L CB -1.260 40.644 42.059 -0.259 0.000 0.893 550 L HN 0.071 nan 8.230 nan 0.000 0.432 551 T N -4.539 109.452 114.554 -0.937 0.000 2.977 551 T HA -0.160 4.190 4.350 0.000 0.000 0.271 551 T C 1.595 175.938 174.700 -0.595 0.000 1.105 551 T CA 1.340 62.686 62.100 -1.257 0.000 1.116 551 T CB -1.194 67.015 68.868 -1.098 0.000 0.878 551 T HN 0.584 nan 8.240 nan 0.000 0.509 552 T N -1.408 112.880 114.554 -0.443 0.000 3.129 552 T HA 0.226 4.576 4.350 0.000 0.000 0.251 552 T C 0.582 175.087 174.700 -0.325 0.000 1.117 552 T CA -0.411 61.503 62.100 -0.309 0.000 1.034 552 T CB -0.222 68.491 68.868 -0.258 0.000 0.968 552 T HN 0.532 nan 8.240 nan 0.000 0.526 553 Q N 0.591 120.181 119.800 -0.351 0.000 2.226 553 Q HA 0.368 4.708 4.340 0.000 0.000 0.256 553 Q C 0.897 176.827 176.000 -0.116 0.000 0.962 553 Q CA -0.545 55.085 55.803 -0.289 0.000 0.887 553 Q CB 2.022 30.546 28.738 -0.357 0.000 1.282 553 Q HN 0.350 nan 8.270 nan 0.000 0.449 554 E N 1.922 122.063 120.200 -0.098 0.000 2.118 554 E HA -0.249 4.101 4.350 0.000 0.000 0.195 554 E C 1.314 177.896 176.600 -0.031 0.000 0.992 554 E CA 1.732 58.102 56.400 -0.049 0.000 0.804 554 E CB 0.195 29.862 29.700 -0.055 0.000 0.741 554 E HN 0.524 nan 8.360 nan 0.000 0.458 555 K N -0.350 120.028 120.400 -0.037 0.000 2.439 555 K HA -0.133 4.188 4.320 0.000 0.000 0.197 555 K C 1.836 178.463 176.600 0.045 0.000 1.041 555 K CA 0.765 57.039 56.287 -0.023 0.000 0.970 555 K CB -0.308 32.202 32.500 0.016 0.000 0.773 555 K HN 0.105 nan 8.250 nan 0.000 0.479 556 F N 2.593 122.498 119.950 -0.076 0.000 2.202 556 F HA -0.064 4.463 4.527 0.000 0.000 0.301 556 F C 2.204 177.974 175.800 -0.050 0.000 1.082 556 F CA 0.955 58.943 58.000 -0.020 0.000 1.313 556 F CB -0.359 38.580 39.000 -0.101 0.000 1.024 556 F HN 0.147 nan 8.300 nan 0.000 0.495 557 A N -0.104 122.642 122.820 -0.124 0.000 2.070 557 A HA -0.155 4.165 4.320 0.000 0.000 0.220 557 A C 2.022 179.408 177.584 -0.331 0.000 1.159 557 A CA 1.551 53.452 52.037 -0.227 0.000 0.656 557 A CB -0.600 18.329 19.000 -0.117 0.000 0.800 557 A HN 0.427 nan 8.150 nan 0.000 0.453 558 E N -1.204 118.726 120.200 -0.451 0.000 2.274 558 E HA -0.129 4.221 4.350 0.000 0.000 0.194 558 E C 0.934 177.058 176.600 -0.794 0.000 0.996 558 E CA 1.090 57.081 56.400 -0.681 0.000 0.840 558 E CB -0.245 28.895 29.700 -0.934 0.000 0.772 558 E HN 0.881 nan 8.360 nan 0.000 0.491 559 Y N -0.342 119.781 120.300 -0.295 0.000 2.535 559 Y HA 0.390 4.940 4.550 0.000 0.000 0.264 559 Y C 1.081 176.731 175.900 -0.416 0.000 1.087 559 Y CA -0.160 57.763 58.100 -0.295 0.000 1.285 559 Y CB 0.057 38.373 38.460 -0.241 0.000 1.200 559 Y HN -0.150 nan 8.280 nan 0.000 0.514 560 A N 0.692 123.178 122.820 -0.557 0.000 2.316 560 A HA 0.633 4.953 4.320 0.000 0.000 0.284 560 A C 0.779 178.166 177.584 -0.329 0.000 1.115 560 A CA 0.324 52.007 52.037 -0.591 0.000 0.812 560 A CB -0.364 18.043 19.000 -0.987 0.000 1.064 560 A HN 0.691 nan 8.150 nan 0.000 0.489 561 G N 0.757 109.415 108.800 -0.238 0.000 2.690 561 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 561 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 561 G C -0.477 174.347 174.900 -0.128 0.000 1.277 561 G CA -0.343 44.665 45.100 -0.153 0.000 0.799 561 G HN 0.887 nan 8.290 nan 0.000 0.613 562 K N 0.608 120.953 120.400 -0.091 0.000 2.355 562 K HA 0.210 4.531 4.320 0.000 0.000 0.270 562 K C 0.258 176.817 176.600 -0.069 0.000 1.003 562 K CA -0.356 55.887 56.287 -0.073 0.000 0.957 562 K CB 0.331 32.801 32.500 -0.051 0.000 0.939 562 K HN 0.517 nan 8.250 nan 0.000 0.482 563 D N 2.865 123.230 120.400 -0.058 0.000 2.443 563 D HA 0.011 4.651 4.640 0.000 0.000 0.239 563 D C 0.211 176.485 176.300 -0.044 0.000 1.136 563 D CA 0.598 54.566 54.000 -0.053 0.000 0.879 563 D CB 0.741 41.516 40.800 -0.041 0.000 1.195 563 D HN 0.367 nan 8.370 nan 0.000 0.443 564 E N 0.000 120.173 120.200 -0.045 0.000 2.725 564 E HA 0.000 4.350 4.350 0.000 0.000 0.291 564 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 564 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 564 E HN 0.000 nan 8.360 nan 0.000 0.440