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 2wbv_1_F DATA FIRST_RESID 359 DATA SEQUENCE PAAPITLWTG PGPSINGFIN DTPVIRCFIC LTRDSNLVTV NASFVGEGGY DATA SEQUENCE RIVSPTQSQF SLIMEFDQFG QLMSTGNINS TTTWGEKPWG NNTVQPRPSH DATA SEQUENCE TWKLCMPNRE VYSTPAATIS RCGLDSIAVD GAPSRSIDCM LIINKPKGVA DATA SEQUENCE TYTLTFRFLN FNRLSGGTLF KTDVLTFTYV GENQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P C 0.000 177.298 177.300 -0.004 0.000 1.155 359 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 359 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 360 A N 1.601 124.415 122.820 -0.011 0.000 2.511 360 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 360 A C 0.419 177.990 177.584 -0.021 0.000 1.069 360 A CA 0.524 52.553 52.037 -0.014 0.000 0.763 360 A CB -0.030 18.958 19.000 -0.019 0.000 1.001 360 A HN 0.959 nan 8.150 nan 0.000 0.498 361 A N 4.668 127.476 122.820 -0.019 0.000 2.522 361 A HA 0.678 4.998 4.320 -0.000 0.000 0.285 361 A C -2.628 174.937 177.584 -0.031 0.000 1.198 361 A CA -1.256 50.767 52.037 -0.024 0.000 0.742 361 A CB 0.716 19.711 19.000 -0.008 0.000 1.176 361 A HN 0.686 nan 8.150 nan 0.000 0.444 362 P HA 0.650 nan 4.420 nan 0.000 0.277 362 P C -0.592 176.678 177.300 -0.051 0.000 1.240 362 P CA -0.290 62.782 63.100 -0.047 0.000 0.798 362 P CB 1.687 33.359 31.700 -0.047 0.000 0.979 363 I N -0.294 120.234 120.570 -0.070 0.000 2.743 363 I HA 0.311 4.480 4.170 -0.000 0.000 0.292 363 I C -1.508 174.514 176.117 -0.157 0.000 1.343 363 I CA -0.248 60.995 61.300 -0.095 0.000 1.038 363 I CB 2.321 40.278 38.000 -0.072 0.000 1.311 363 I HN 0.174 nan 8.210 nan 0.000 0.426 364 T N 7.681 122.100 114.554 -0.226 0.000 2.792 364 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 364 T C -0.550 173.884 174.700 -0.444 0.000 0.990 364 T CA -0.401 61.505 62.100 -0.323 0.000 0.960 364 T CB 1.185 69.807 68.868 -0.409 0.000 0.939 364 T HN 0.323 nan 8.240 nan 0.000 0.439 365 L N 4.806 125.749 121.223 -0.466 0.000 2.317 365 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 365 L C -0.614 175.846 176.870 -0.685 0.000 1.024 365 L CA -0.860 53.537 54.840 -0.740 0.000 0.810 365 L CB 1.190 42.810 42.059 -0.732 0.000 1.240 365 L HN 0.705 nan 8.230 nan 0.000 0.427 366 W N 1.411 121.979 121.300 -1.219 0.000 2.959 366 W HA 0.352 5.012 4.660 -0.000 0.000 0.358 366 W C 0.181 176.333 176.519 -0.612 0.000 1.228 366 W CA -0.675 56.164 57.345 -0.843 0.000 1.183 366 W CB 0.497 29.677 29.460 -0.465 0.000 1.467 366 W HN 0.462 nan 8.180 nan 0.000 0.578 367 T N -0.592 113.805 114.554 -0.260 0.000 3.067 367 T HA 0.432 4.782 4.350 -0.000 0.000 0.257 367 T C 1.059 175.406 174.700 -0.588 0.000 1.105 367 T CA 1.042 63.034 62.100 -0.180 0.000 1.104 367 T CB -0.615 68.221 68.868 -0.053 0.000 0.925 367 T HN 1.990 nan 8.240 nan 0.000 0.498 368 G N 2.174 110.090 108.800 -1.473 0.000 2.781 368 G HA2 0.011 3.971 3.960 -0.000 0.000 0.683 368 G HA3 0.011 3.971 3.960 -0.000 0.000 0.683 368 G C -3.106 171.340 174.900 -0.758 0.000 1.390 368 G CA -0.759 43.338 45.100 -1.672 0.000 0.850 368 G HN 0.446 nan 8.290 nan 0.000 0.557 369 P HA 0.459 nan 4.420 nan 0.000 0.274 369 P C 0.826 178.038 177.300 -0.147 0.000 1.246 369 P CA 1.367 64.341 63.100 -0.210 0.000 0.795 369 P CB 0.645 32.246 31.700 -0.165 0.000 1.006 370 G N 0.728 109.459 108.800 -0.116 0.000 2.372 370 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.297 370 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.297 370 G C -1.943 172.921 174.900 -0.059 0.000 1.005 370 G CA -0.564 44.486 45.100 -0.084 0.000 1.173 370 G HN 0.514 nan 8.290 nan 0.000 0.511 371 P HA 0.331 nan 4.420 nan 0.000 0.269 371 P C 0.881 178.165 177.300 -0.028 0.000 1.215 371 P CA 0.353 63.438 63.100 -0.025 0.000 0.780 371 P CB 0.920 32.621 31.700 0.002 0.000 0.898 372 S N 1.540 117.226 115.700 -0.023 0.000 2.633 372 S HA 0.206 4.676 4.470 -0.000 0.000 0.257 372 S C 0.731 175.296 174.600 -0.058 0.000 1.265 372 S CA -0.715 57.467 58.200 -0.029 0.000 0.980 372 S CB -0.161 63.034 63.200 -0.008 0.000 1.017 372 S HN 0.352 nan 8.310 nan 0.000 0.577 373 I N 2.807 123.322 120.570 -0.091 0.000 2.357 373 I HA 0.082 4.252 4.170 -0.000 0.000 0.300 373 I C 0.650 176.568 176.117 -0.331 0.000 1.159 373 I CA -0.311 60.885 61.300 -0.174 0.000 1.339 373 I CB -0.755 37.142 38.000 -0.172 0.000 1.458 373 I HN 0.663 nan 8.210 nan 0.000 0.577 374 N N 3.845 122.386 118.700 -0.266 0.000 2.187 374 N HA 0.083 4.823 4.740 -0.000 0.000 0.212 374 N C 0.314 175.681 175.510 -0.239 0.000 1.152 374 N CA -0.211 52.704 53.050 -0.225 0.000 0.872 374 N CB 0.785 39.272 38.487 -0.000 0.000 1.025 374 N HN 0.421 nan 8.380 nan 0.000 0.514 375 G N 0.297 108.900 108.800 -0.329 0.000 2.384 375 G HA2 0.561 4.521 3.960 -0.000 0.000 0.316 375 G HA3 0.561 4.521 3.960 -0.000 0.000 0.316 375 G C -1.401 173.290 174.900 -0.348 0.000 1.160 375 G CA -0.491 44.519 45.100 -0.149 0.000 0.936 375 G HN 0.103 nan 8.290 nan 0.000 0.455 376 F N 1.636 121.560 119.950 -0.044 0.000 2.443 376 F HA 0.597 5.124 4.527 -0.000 0.000 0.335 376 F C 0.396 176.139 175.800 -0.095 0.000 1.104 376 F CA -0.795 57.161 58.000 -0.074 0.000 1.013 376 F CB 2.362 41.336 39.000 -0.043 0.000 1.136 376 F HN 0.141 nan 8.300 nan 0.000 0.470 377 I N 3.354 123.936 120.570 0.020 0.000 2.447 377 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 377 I C -0.646 175.482 176.117 0.018 0.000 1.023 377 I CA -0.862 60.421 61.300 -0.028 0.000 1.083 377 I CB 1.556 39.437 38.000 -0.198 0.000 1.245 377 I HN 0.613 nan 8.210 nan 0.000 0.434 378 N N 5.261 123.981 118.700 0.033 0.000 2.727 378 N HA -0.218 4.521 4.740 -0.000 0.000 0.249 378 N C -0.219 175.316 175.510 0.042 0.000 1.048 378 N CA 1.247 54.315 53.050 0.029 0.000 0.714 378 N CB -0.907 37.593 38.487 0.020 0.000 0.959 378 N HN 0.824 nan 8.380 nan 0.000 0.544 379 D N -3.216 117.222 120.400 0.064 0.000 3.079 379 D HA -0.157 4.483 4.640 -0.000 0.000 0.214 379 D C -0.488 175.923 176.300 0.184 0.000 1.145 379 D CA 1.616 55.656 54.000 0.067 0.000 0.958 379 D CB -1.403 39.394 40.800 -0.005 0.000 1.117 379 D HN 0.431 nan 8.370 nan 0.000 0.416 380 T N 1.899 116.560 114.554 0.178 0.000 2.767 380 T HA 0.418 4.767 4.350 -0.000 0.000 0.284 380 T C -2.359 172.393 174.700 0.087 0.000 0.973 380 T CA -1.181 60.999 62.100 0.133 0.000 0.996 380 T CB 2.416 71.311 68.868 0.045 0.000 0.927 380 T HN -0.100 nan 8.240 nan 0.000 0.456 381 P HA 0.182 nan 4.420 nan 0.000 0.276 381 P C 0.600 177.735 177.300 -0.275 0.000 1.253 381 P CA -0.280 62.566 63.100 -0.424 0.000 0.766 381 P CB 0.958 32.391 31.700 -0.445 0.000 0.845 382 V N 1.602 121.312 119.914 -0.340 0.000 3.480 382 V HA 0.415 4.535 4.120 -0.000 0.000 0.263 382 V C 0.544 176.492 176.094 -0.242 0.000 1.442 382 V CA 0.264 62.385 62.300 -0.298 0.000 1.053 382 V CB -0.174 31.297 31.823 -0.586 0.000 0.846 382 V HN 0.206 nan 8.190 nan 0.000 0.440 383 I N 1.064 121.500 120.570 -0.223 0.000 2.619 383 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 383 I C -0.419 175.687 176.117 -0.019 0.000 1.100 383 I CA -0.714 60.561 61.300 -0.042 0.000 1.043 383 I CB 2.554 40.584 38.000 0.049 0.000 1.239 383 I HN -0.010 nan 8.210 nan 0.000 0.420 384 R N 4.114 124.635 120.500 0.034 0.000 2.216 384 R HA 0.448 4.788 4.340 -0.000 0.000 0.332 384 R C -1.274 175.051 176.300 0.042 0.000 1.056 384 R CA -0.375 55.732 56.100 0.011 0.000 0.901 384 R CB 0.580 30.878 30.300 -0.004 0.000 1.039 384 R HN 0.545 nan 8.270 nan 0.000 0.456 385 C N 4.664 123.967 119.300 0.006 0.000 2.271 385 C HA 0.273 4.733 4.460 -0.000 0.000 0.323 385 C C -0.259 174.629 174.990 -0.169 0.000 1.245 385 C CA -1.069 57.870 59.018 -0.131 0.000 1.548 385 C CB -0.663 27.104 27.740 0.045 0.000 2.214 385 C HN 0.710 nan 8.230 nan 0.000 0.477 386 F N 5.851 125.552 119.950 -0.415 0.000 2.404 386 F HA 0.684 5.210 4.527 -0.000 0.000 0.358 386 F C -0.395 175.246 175.800 -0.265 0.000 1.120 386 F CA -0.600 57.239 58.000 -0.268 0.000 1.144 386 F CB 0.175 39.041 39.000 -0.224 0.000 1.133 386 F HN 0.383 nan 8.300 nan 0.000 0.495 387 I N 6.888 127.081 120.570 -0.629 0.000 2.498 387 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 387 I C -0.995 174.965 176.117 -0.261 0.000 1.032 387 I CA -0.732 60.389 61.300 -0.299 0.000 1.073 387 I CB 1.116 39.168 38.000 0.087 0.000 1.251 387 I HN 0.652 nan 8.210 nan 0.000 0.426 388 C N 7.967 127.181 119.300 -0.142 0.000 2.381 388 C HA 0.610 5.070 4.460 -0.000 0.000 0.328 388 C C -0.552 174.483 174.990 0.074 0.000 1.190 388 C CA -0.432 58.568 59.018 -0.030 0.000 1.369 388 C CB 0.251 27.965 27.740 -0.043 0.000 2.029 388 C HN 0.680 nan 8.230 nan 0.000 0.448 389 L N 6.157 127.421 121.223 0.069 0.000 2.276 389 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 389 L C 0.186 177.002 176.870 -0.090 0.000 1.024 389 L CA 0.169 55.031 54.840 0.036 0.000 0.826 389 L CB 1.438 43.567 42.059 0.118 0.000 1.211 389 L HN 0.614 nan 8.230 nan 0.000 0.422 390 T N 2.457 116.950 114.554 -0.103 0.000 2.788 390 T HA 0.309 4.658 4.350 -0.000 0.000 0.296 390 T C -0.107 174.517 174.700 -0.126 0.000 1.009 390 T CA -0.512 61.513 62.100 -0.127 0.000 0.949 390 T CB 1.044 69.847 68.868 -0.108 0.000 0.946 390 T HN 0.331 nan 8.240 nan 0.000 0.453 391 R N 3.556 123.984 120.500 -0.121 0.000 2.202 391 R HA 0.317 4.657 4.340 -0.000 0.000 0.334 391 R C -0.138 176.117 176.300 -0.075 0.000 1.036 391 R CA -0.066 55.973 56.100 -0.102 0.000 0.878 391 R CB 0.006 30.255 30.300 -0.085 0.000 1.067 391 R HN 0.526 nan 8.270 nan 0.000 0.457 392 D N 1.272 121.633 120.400 -0.064 0.000 2.387 392 D HA 0.027 4.666 4.640 -0.000 0.000 0.264 392 D C 1.046 177.325 176.300 -0.035 0.000 1.216 392 D CA 0.650 54.623 54.000 -0.045 0.000 1.138 392 D CB 0.177 40.954 40.800 -0.038 0.000 1.176 392 D HN 0.560 nan 8.370 nan 0.000 0.522 393 S N 0.021 115.705 115.700 -0.027 0.000 2.355 393 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 393 S C 1.455 176.049 174.600 -0.011 0.000 1.031 393 S CA 1.774 59.964 58.200 -0.018 0.000 0.993 393 S CB -0.074 63.117 63.200 -0.014 0.000 0.859 393 S HN 0.371 nan 8.310 nan 0.000 0.453 394 N N -0.626 118.068 118.700 -0.011 0.000 2.372 394 N HA 0.321 5.061 4.740 -0.000 0.000 0.242 394 N C -0.250 175.262 175.510 0.002 0.000 1.124 394 N CA -0.074 52.978 53.050 0.002 0.000 0.824 394 N CB 0.305 38.797 38.487 0.008 0.000 1.468 394 N HN 0.332 nan 8.380 nan 0.000 0.470 395 L N 1.171 122.381 121.223 -0.021 0.000 2.344 395 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 395 L C -0.560 176.231 176.870 -0.131 0.000 1.035 395 L CA -1.201 53.609 54.840 -0.050 0.000 0.807 395 L CB 2.140 44.177 42.059 -0.037 0.000 1.237 395 L HN -0.230 nan 8.230 nan 0.000 0.442 396 V N 0.466 120.207 119.914 -0.288 0.000 2.398 396 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 396 V C -0.018 175.817 176.094 -0.432 0.000 1.026 396 V CA -0.484 61.558 62.300 -0.431 0.000 0.868 396 V CB 1.655 33.026 31.823 -0.753 0.000 0.982 396 V HN 0.757 nan 8.190 nan 0.000 0.443 397 T N 4.496 118.912 114.554 -0.230 0.000 2.749 397 T HA 0.444 4.794 4.350 -0.000 0.000 0.287 397 T C -0.127 174.542 174.700 -0.052 0.000 0.970 397 T CA -0.317 61.712 62.100 -0.117 0.000 0.980 397 T CB 1.306 70.141 68.868 -0.054 0.000 0.924 397 T HN 0.357 nan 8.240 nan 0.000 0.456 398 V N 5.069 125.017 119.914 0.056 0.000 2.406 398 V HA 0.334 4.454 4.120 -0.000 0.000 0.272 398 V C 0.485 176.720 176.094 0.235 0.000 1.043 398 V CA -0.777 61.659 62.300 0.225 0.000 0.915 398 V CB 0.805 32.891 31.823 0.438 0.000 0.988 398 V HN 0.819 nan 8.190 nan 0.000 0.466 399 N N 3.611 122.428 118.700 0.196 0.000 2.442 399 N HA 0.706 5.446 4.740 -0.000 0.000 0.274 399 N C -0.923 174.703 175.510 0.194 0.000 1.002 399 N CA -0.114 53.046 53.050 0.184 0.000 0.910 399 N CB 2.056 40.646 38.487 0.171 0.000 1.244 399 N HN 0.802 nan 8.380 nan 0.000 0.492 400 A N 1.946 124.888 122.820 0.203 0.000 2.539 400 A HA 0.745 5.065 4.320 -0.000 0.000 0.296 400 A C -1.072 176.515 177.584 0.005 0.000 1.073 400 A CA -0.564 51.498 52.037 0.043 0.000 0.700 400 A CB 1.438 20.433 19.000 -0.008 0.000 1.296 400 A HN 0.661 nan 8.150 nan 0.000 0.405 401 S N -0.170 115.363 115.700 -0.280 0.000 2.550 401 S HA 0.883 5.353 4.470 -0.000 0.000 0.270 401 S C -1.283 172.967 174.600 -0.584 0.000 1.145 401 S CA -0.627 57.440 58.200 -0.222 0.000 0.852 401 S CB 0.989 64.160 63.200 -0.048 0.000 1.119 401 S HN 0.800 nan 8.310 nan 0.000 0.465 402 F N 0.145 120.064 119.950 -0.051 0.000 2.578 402 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 402 F C -0.742 174.936 175.800 -0.204 0.000 1.094 402 F CA -0.904 57.031 58.000 -0.108 0.000 0.923 402 F CB 2.533 41.448 39.000 -0.142 0.000 1.230 402 F HN 0.516 nan 8.300 nan 0.000 0.450 403 V N 1.980 121.939 119.914 0.076 0.000 2.482 403 V HA 0.647 4.767 4.120 -0.000 0.000 0.295 403 V C 0.169 176.370 176.094 0.178 0.000 1.026 403 V CA -0.907 61.424 62.300 0.052 0.000 0.856 403 V CB 1.608 33.441 31.823 0.016 0.000 1.001 403 V HN 0.942 nan 8.190 nan 0.000 0.424 404 G N 3.423 112.429 108.800 0.344 0.000 2.467 404 G HA2 0.588 4.548 3.960 -0.000 0.000 0.257 404 G HA3 0.588 4.548 3.960 -0.000 0.000 0.257 404 G C -0.556 174.451 174.900 0.177 0.000 1.227 404 G CA -0.113 45.209 45.100 0.369 0.000 0.835 404 G HN 0.574 nan 8.290 nan 0.000 0.556 405 E N -0.261 120.005 120.200 0.111 0.000 2.392 405 E HA 0.602 4.952 4.350 -0.000 0.000 0.269 405 E C 0.779 177.417 176.600 0.063 0.000 0.924 405 E CA 0.196 56.632 56.400 0.059 0.000 0.784 405 E CB 1.821 31.527 29.700 0.011 0.000 1.292 405 E HN 1.012 nan 8.360 nan 0.000 0.447 406 G N 1.243 110.064 108.800 0.035 0.000 2.591 406 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.298 406 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.298 406 G C 0.894 175.801 174.900 0.013 0.000 1.195 406 G CA 0.491 45.605 45.100 0.024 0.000 0.989 406 G HN 0.705 nan 8.290 nan 0.000 0.551 407 G N -1.158 107.644 108.800 0.004 0.000 2.625 407 G HA2 0.206 4.166 3.960 -0.000 0.000 0.214 407 G HA3 0.206 4.166 3.960 -0.000 0.000 0.214 407 G C 1.145 175.880 174.900 -0.274 0.000 1.132 407 G CA 1.541 46.566 45.100 -0.124 0.000 0.782 407 G HN 0.629 nan 8.290 nan 0.000 0.538 408 Y N -1.115 119.092 120.300 -0.155 0.000 2.507 408 Y HA 0.328 4.878 4.550 -0.000 0.000 0.254 408 Y C 2.384 178.253 175.900 -0.052 0.000 1.171 408 Y CA -0.588 57.392 58.100 -0.200 0.000 1.238 408 Y CB 0.394 38.669 38.460 -0.309 0.000 1.148 408 Y HN 0.056 nan 8.280 nan 0.000 0.525 409 R N 0.394 120.949 120.500 0.092 0.000 2.081 409 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 409 R C 0.016 176.388 176.300 0.120 0.000 1.131 409 R CA 1.123 57.289 56.100 0.111 0.000 0.960 409 R CB 0.163 30.498 30.300 0.059 0.000 0.856 409 R HN 0.054 nan 8.270 nan 0.000 0.436 410 I N 2.140 122.740 120.570 0.050 0.000 2.433 410 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 410 I C -0.240 175.871 176.117 -0.010 0.000 1.001 410 I CA -0.890 60.439 61.300 0.049 0.000 1.119 410 I CB 1.745 39.754 38.000 0.015 0.000 1.289 410 I HN -0.101 nan 8.210 nan 0.000 0.438 411 V N 3.152 123.099 119.914 0.056 0.000 2.581 411 V HA 0.841 4.961 4.120 -0.000 0.000 0.303 411 V C 0.159 176.280 176.094 0.045 0.000 1.041 411 V CA -0.508 61.783 62.300 -0.016 0.000 0.907 411 V CB 1.440 33.311 31.823 0.080 0.000 0.994 411 V HN 0.859 nan 8.190 nan 0.000 0.442 412 S N 2.589 118.273 115.700 -0.027 0.000 2.704 412 S HA 0.698 5.167 4.470 -0.000 0.000 0.305 412 S C -2.054 172.584 174.600 0.064 0.000 1.107 412 S CA -1.632 56.578 58.200 0.017 0.000 0.993 412 S CB 1.740 64.921 63.200 -0.032 0.000 1.110 412 S HN 0.547 nan 8.310 nan 0.000 0.534 413 P HA -0.023 nan 4.420 nan 0.000 0.221 413 P C 1.236 178.587 177.300 0.084 0.000 1.145 413 P CA 1.381 64.549 63.100 0.113 0.000 0.795 413 P CB -0.368 31.379 31.700 0.078 0.000 0.775 414 T N -5.389 109.174 114.554 0.015 0.000 3.129 414 T HA 0.051 4.401 4.350 -0.000 0.000 0.251 414 T C 0.882 175.534 174.700 -0.081 0.000 1.117 414 T CA -0.243 61.848 62.100 -0.016 0.000 1.034 414 T CB -0.660 68.189 68.868 -0.032 0.000 0.968 414 T HN -0.051 nan 8.240 nan 0.000 0.526 415 Q N 2.599 122.294 119.800 -0.175 0.000 2.283 415 Q HA 0.164 4.504 4.340 -0.000 0.000 0.301 415 Q C 0.051 175.862 176.000 -0.316 0.000 1.063 415 Q CA 0.155 55.708 55.803 -0.417 0.000 0.952 415 Q CB 0.341 28.515 28.738 -0.940 0.000 1.166 415 Q HN 0.350 nan 8.270 nan 0.000 0.381 416 S N 3.556 119.131 115.700 -0.209 0.000 2.565 416 S HA 0.109 4.579 4.470 -0.000 0.000 0.276 416 S C -0.474 174.180 174.600 0.089 0.000 1.326 416 S CA -0.866 57.316 58.200 -0.030 0.000 1.045 416 S CB 0.361 63.562 63.200 0.001 0.000 0.918 416 S HN 0.711 nan 8.310 nan 0.000 0.505 417 Q N 3.453 123.386 119.800 0.220 0.000 2.479 417 Q HA 0.240 4.580 4.340 -0.000 0.000 0.267 417 Q C -0.631 175.587 176.000 0.363 0.000 1.071 417 Q CA 0.178 56.176 55.803 0.325 0.000 0.935 417 Q CB -0.019 28.847 28.738 0.214 0.000 1.295 417 Q HN 0.603 nan 8.270 nan 0.000 0.476 418 F N -2.454 117.647 119.950 0.252 0.000 2.678 418 F HA 0.635 5.162 4.527 -0.000 0.000 0.308 418 F C -1.341 174.588 175.800 0.216 0.000 1.118 418 F CA -1.057 57.054 58.000 0.185 0.000 0.959 418 F CB 1.230 40.318 39.000 0.146 0.000 1.305 418 F HN 0.384 nan 8.300 nan 0.000 0.443 419 S N 2.147 118.022 115.700 0.293 0.000 2.475 419 S HA 0.728 5.198 4.470 -0.000 0.000 0.298 419 S C -0.820 173.960 174.600 0.300 0.000 1.119 419 S CA -0.750 57.563 58.200 0.188 0.000 1.085 419 S CB 1.343 64.596 63.200 0.089 0.000 1.028 419 S HN 0.594 nan 8.310 nan 0.000 0.489 420 L N 4.131 125.538 121.223 0.307 0.000 2.295 420 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 420 L C -0.857 176.167 176.870 0.257 0.000 1.018 420 L CA -0.302 54.731 54.840 0.321 0.000 0.841 420 L CB 0.668 42.983 42.059 0.426 0.000 1.218 420 L HN 0.488 nan 8.230 nan 0.000 0.424 421 I N 3.802 124.461 120.570 0.149 0.000 2.354 421 I HA 0.368 4.537 4.170 -0.000 0.000 0.292 421 I C -0.048 176.083 176.117 0.023 0.000 0.989 421 I CA -0.357 60.982 61.300 0.065 0.000 1.188 421 I CB 1.720 39.731 38.000 0.018 0.000 1.342 421 I HN 0.525 nan 8.210 nan 0.000 0.457 422 M N 5.975 125.571 119.600 -0.007 0.000 2.157 422 M HA 0.359 4.839 4.480 -0.000 0.000 0.354 422 M C -0.489 175.656 176.300 -0.258 0.000 1.170 422 M CA -0.248 54.934 55.300 -0.196 0.000 1.060 422 M CB 0.990 33.493 32.600 -0.160 0.000 1.615 422 M HN 0.474 nan 8.290 nan 0.000 0.460 423 E N 2.844 122.807 120.200 -0.396 0.000 2.166 423 E HA 0.573 4.923 4.350 -0.000 0.000 0.275 423 E C -1.511 174.834 176.600 -0.425 0.000 0.941 423 E CA -0.364 55.891 56.400 -0.241 0.000 0.784 423 E CB 1.794 31.415 29.700 -0.132 0.000 1.115 423 E HN 0.399 nan 8.360 nan 0.000 0.399 424 F N 1.507 121.509 119.950 0.088 0.000 2.563 424 F HA 0.203 4.730 4.527 -0.000 0.000 0.316 424 F C 0.488 176.403 175.800 0.191 0.000 1.076 424 F CA -1.102 56.999 58.000 0.168 0.000 0.921 424 F CB 1.344 40.484 39.000 0.234 0.000 1.209 424 F HN 0.411 nan 8.300 nan 0.000 0.462 425 D N 0.067 120.699 120.400 0.387 0.000 2.447 425 D HA 0.074 4.714 4.640 -0.000 0.000 0.265 425 D C 0.921 177.365 176.300 0.241 0.000 1.250 425 D CA -0.493 53.653 54.000 0.242 0.000 1.046 425 D CB 0.216 41.151 40.800 0.226 0.000 1.095 425 D HN 0.725 nan 8.370 nan 0.000 0.555 426 Q N -1.065 118.701 119.800 -0.057 0.000 2.439 426 Q HA -0.106 4.234 4.340 -0.000 0.000 0.211 426 Q C 0.529 176.417 176.000 -0.187 0.000 0.978 426 Q CA 1.133 56.814 55.803 -0.203 0.000 0.897 426 Q CB -0.481 27.950 28.738 -0.512 0.000 0.956 426 Q HN 0.467 nan 8.270 nan 0.000 0.483 427 F N 0.019 120.135 119.950 0.277 0.000 2.664 427 F HA 0.438 4.965 4.527 -0.000 0.000 0.303 427 F C 1.408 177.377 175.800 0.281 0.000 1.092 427 F CA 0.056 58.198 58.000 0.237 0.000 1.305 427 F CB 0.764 39.865 39.000 0.168 0.000 1.054 427 F HN 0.198 nan 8.300 nan 0.000 0.565 428 G N 0.598 109.661 108.800 0.438 0.000 2.136 428 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 428 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 428 G C 0.080 175.386 174.900 0.676 0.000 0.989 428 G CA -0.370 44.956 45.100 0.377 0.000 0.682 428 G HN 0.404 nan 8.290 nan 0.000 0.522 429 Q N -0.518 119.696 119.800 0.689 0.000 2.267 429 Q HA 0.595 4.935 4.340 -0.000 0.000 0.255 429 Q C 0.270 176.628 176.000 0.597 0.000 0.923 429 Q CA -0.898 55.330 55.803 0.709 0.000 0.925 429 Q CB 1.941 30.969 28.738 0.483 0.000 1.195 429 Q HN 0.317 nan 8.270 nan 0.000 0.417 430 L N 3.054 124.582 121.223 0.508 0.000 2.455 430 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 430 L C -0.536 176.307 176.870 -0.045 0.000 1.174 430 L CA 0.919 55.701 54.840 -0.097 0.000 0.869 430 L CB 0.328 42.157 42.059 -0.383 0.000 1.130 430 L HN 0.654 nan 8.230 nan 0.000 0.474 431 M N 2.736 122.238 119.600 -0.163 0.000 2.267 431 M HA 0.207 4.686 4.480 -0.000 0.000 0.303 431 M C 1.396 177.635 176.300 -0.101 0.000 1.164 431 M CA 0.062 55.321 55.300 -0.069 0.000 1.060 431 M CB 1.454 34.021 32.600 -0.056 0.000 1.455 431 M HN 0.759 nan 8.290 nan 0.000 0.483 432 S N -1.974 113.689 115.700 -0.061 0.000 2.603 432 S HA -0.034 4.436 4.470 -0.000 0.000 0.220 432 S C 1.189 175.725 174.600 -0.107 0.000 0.967 432 S CA 0.726 58.880 58.200 -0.077 0.000 0.920 432 S CB -0.761 62.407 63.200 -0.053 0.000 0.773 432 S HN 0.874 nan 8.310 nan 0.000 0.529 433 T N -2.020 112.476 114.554 -0.097 0.000 3.040 433 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 433 T C 1.031 175.681 174.700 -0.082 0.000 1.058 433 T CA 0.129 62.177 62.100 -0.087 0.000 0.988 433 T CB -0.009 68.823 68.868 -0.060 0.000 0.993 433 T HN 0.389 nan 8.240 nan 0.000 0.519 434 G N 1.245 109.987 108.800 -0.097 0.000 2.588 434 G HA2 0.332 4.292 3.960 -0.000 0.000 0.281 434 G HA3 0.332 4.292 3.960 -0.000 0.000 0.281 434 G C 0.380 175.271 174.900 -0.014 0.000 1.236 434 G CA -0.678 44.382 45.100 -0.065 0.000 0.969 434 G HN 0.248 nan 8.290 nan 0.000 0.504 435 N N -1.208 117.524 118.700 0.053 0.000 2.244 435 N HA -0.005 4.735 4.740 -0.000 0.000 0.183 435 N C 0.356 175.999 175.510 0.222 0.000 1.016 435 N CA 0.748 53.888 53.050 0.149 0.000 0.866 435 N CB 0.051 38.635 38.487 0.161 0.000 0.980 435 N HN 0.349 nan 8.380 nan 0.000 0.430 436 I N 0.858 121.499 120.570 0.118 0.000 2.389 436 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 436 I C -0.786 175.283 176.117 -0.081 0.000 0.999 436 I CA -0.851 60.497 61.300 0.079 0.000 1.129 436 I CB 1.484 39.515 38.000 0.053 0.000 1.288 436 I HN 0.163 nan 8.210 nan 0.000 0.444 437 N N 1.918 120.585 118.700 -0.055 0.000 3.039 437 N HA 0.242 4.981 4.740 -0.000 0.000 0.257 437 N C 0.126 175.589 175.510 -0.078 0.000 1.497 437 N CA -0.666 52.303 53.050 -0.136 0.000 0.861 437 N CB 0.906 39.321 38.487 -0.119 0.000 1.479 437 N HN 0.305 nan 8.380 nan 0.000 0.547 438 S N -2.341 113.322 115.700 -0.061 0.000 2.607 438 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 438 S C 1.238 175.881 174.600 0.070 0.000 0.969 438 S CA 0.863 59.089 58.200 0.043 0.000 0.927 438 S CB -1.345 61.898 63.200 0.072 0.000 0.772 438 S HN 0.810 nan 8.310 nan 0.000 0.533 439 T N -0.304 114.268 114.554 0.030 0.000 3.085 439 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 439 T C 0.960 175.722 174.700 0.103 0.000 1.127 439 T CA 0.817 62.941 62.100 0.039 0.000 1.103 439 T CB -0.734 68.109 68.868 -0.042 0.000 0.921 439 T HN 0.629 nan 8.240 nan 0.000 0.510 440 T N -0.920 113.719 114.554 0.141 0.000 2.927 440 T HA 0.499 4.849 4.350 -0.000 0.000 0.286 440 T C -0.289 174.513 174.700 0.170 0.000 1.040 440 T CA -0.759 61.435 62.100 0.156 0.000 1.010 440 T CB 1.176 70.153 68.868 0.180 0.000 1.177 440 T HN 0.027 nan 8.240 nan 0.000 0.546 441 T N 2.732 117.372 114.554 0.143 0.000 2.831 441 T HA 0.239 4.589 4.350 -0.000 0.000 0.291 441 T C -0.863 173.994 174.700 0.262 0.000 0.981 441 T CA -0.061 62.125 62.100 0.144 0.000 1.174 441 T CB -0.537 68.360 68.868 0.048 0.000 0.929 441 T HN 0.551 nan 8.240 nan 0.000 0.532 442 W N 2.196 123.518 121.300 0.036 0.000 3.800 442 W HA 0.481 5.141 4.660 -0.000 0.000 0.299 442 W C -0.466 176.102 176.519 0.082 0.000 1.231 442 W CA -0.623 56.745 57.345 0.039 0.000 1.232 442 W CB 1.591 31.090 29.460 0.065 0.000 1.291 442 W HN 0.985 nan 8.180 nan 0.000 0.514 443 G N 2.547 110.957 108.800 -0.650 0.000 2.325 443 G HA2 0.169 4.129 3.960 -0.000 0.000 0.295 443 G HA3 0.169 4.129 3.960 -0.000 0.000 0.295 443 G C -1.701 172.854 174.900 -0.574 0.000 1.274 443 G CA -0.934 43.858 45.100 -0.513 0.000 0.857 443 G HN 0.451 nan 8.290 nan 0.000 0.499 444 E N 0.206 120.240 120.200 -0.278 0.000 2.354 444 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 444 E C -0.156 176.386 176.600 -0.096 0.000 1.036 444 E CA -0.471 55.782 56.400 -0.245 0.000 0.876 444 E CB 0.784 30.491 29.700 0.012 0.000 1.009 444 E HN 0.428 nan 8.360 nan 0.000 0.416 445 K N 5.657 125.869 120.400 -0.314 0.000 2.267 445 K HA 0.286 4.606 4.320 -0.000 0.000 0.282 445 K C -2.410 174.067 176.600 -0.205 0.000 1.078 445 K CA -2.075 53.977 56.287 -0.391 0.000 0.903 445 K CB 0.836 32.601 32.500 -1.225 0.000 1.111 445 K HN 0.302 nan 8.250 nan 0.000 0.475 446 P HA -0.031 nan 4.420 nan 0.000 0.271 446 P C -1.106 176.203 177.300 0.015 0.000 1.216 446 P CA -0.348 62.764 63.100 0.019 0.000 0.776 446 P CB 0.362 32.098 31.700 0.060 0.000 0.881 447 W N 3.258 124.498 121.300 -0.099 0.000 2.264 447 W HA 0.335 4.995 4.660 -0.000 0.000 0.331 447 W C 1.220 177.703 176.519 -0.059 0.000 1.364 447 W CA 2.161 59.449 57.345 -0.095 0.000 1.253 447 W CB -0.008 29.406 29.460 -0.077 0.000 1.215 447 W HN 0.796 nan 8.180 nan 0.000 0.561 448 G N 3.283 111.733 108.800 -0.582 0.000 2.213 448 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.226 448 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.226 448 G C -0.440 174.321 174.900 -0.232 0.000 0.992 448 G CA 0.186 45.006 45.100 -0.467 0.000 0.632 448 G HN 1.106 nan 8.290 nan 0.000 0.511 449 N N -1.485 117.123 118.700 -0.154 0.000 2.934 449 N HA 0.536 5.276 4.740 -0.000 0.000 0.253 449 N C -0.289 175.231 175.510 0.017 0.000 1.466 449 N CA -0.814 52.204 53.050 -0.054 0.000 0.858 449 N CB 0.258 38.747 38.487 0.004 0.000 1.459 449 N HN -0.147 nan 8.380 nan 0.000 0.532 450 N N -0.783 117.990 118.700 0.122 0.000 2.279 450 N HA 0.094 4.834 4.740 -0.000 0.000 0.226 450 N C -0.406 175.331 175.510 0.378 0.000 1.126 450 N CA 0.071 53.330 53.050 0.349 0.000 0.846 450 N CB -0.079 38.568 38.487 0.268 0.000 1.050 450 N HN 0.817 nan 8.380 nan 0.000 0.502 451 T N -2.184 112.524 114.554 0.257 0.000 2.788 451 T HA 0.409 4.759 4.350 -0.000 0.000 0.287 451 T C 0.357 175.247 174.700 0.317 0.000 1.007 451 T CA -0.469 61.751 62.100 0.201 0.000 1.005 451 T CB 1.350 70.294 68.868 0.126 0.000 1.012 451 T HN -0.197 nan 8.240 nan 0.000 0.530 452 V N 2.592 122.617 119.914 0.185 0.000 2.350 452 V HA 0.351 4.471 4.120 -0.000 0.000 0.285 452 V C -0.031 176.148 176.094 0.141 0.000 1.014 452 V CA -0.846 61.562 62.300 0.181 0.000 0.831 452 V CB 1.217 33.048 31.823 0.013 0.000 1.000 452 V HN 0.906 nan 8.190 nan 0.000 0.433 453 Q N 8.208 128.103 119.800 0.158 0.000 2.377 453 Q HA 0.293 4.633 4.340 -0.000 0.000 0.249 453 Q C -1.856 174.304 176.000 0.266 0.000 1.005 453 Q CA -1.913 53.997 55.803 0.177 0.000 0.912 453 Q CB 1.967 30.809 28.738 0.174 0.000 1.223 453 Q HN 0.471 nan 8.270 nan 0.000 0.459 454 P HA 0.001 nan 4.420 nan 0.000 0.235 454 P C 0.115 177.619 177.300 0.339 0.000 1.177 454 P CA 0.223 63.518 63.100 0.324 0.000 0.785 454 P CB 0.352 32.180 31.700 0.212 0.000 0.885 455 R N 1.709 122.318 120.500 0.183 0.000 2.296 455 R HA 0.249 4.589 4.340 -0.000 0.000 0.323 455 R C -2.197 173.899 176.300 -0.341 0.000 1.067 455 R CA -1.780 54.310 56.100 -0.016 0.000 0.946 455 R CB -0.076 30.213 30.300 -0.019 0.000 0.991 455 R HN 0.021 nan 8.270 nan 0.000 0.448 456 P HA -0.022 nan 4.420 nan 0.000 0.267 456 P C -1.019 175.680 177.300 -1.001 0.000 1.200 456 P CA 0.050 62.220 63.100 -1.550 0.000 0.772 456 P CB 1.256 32.463 31.700 -0.822 0.000 0.855 457 S N 0.096 115.040 115.700 -1.260 0.000 2.634 457 S HA 0.326 4.796 4.470 -0.000 0.000 0.296 457 S C 1.110 175.531 174.600 -0.298 0.000 1.104 457 S CA -0.437 57.454 58.200 -0.515 0.000 0.920 457 S CB 0.403 63.414 63.200 -0.315 0.000 1.111 457 S HN 0.669 nan 8.310 nan 0.000 0.493 458 H N 0.573 119.581 119.070 -0.105 0.000 2.457 458 H HA -0.051 4.504 4.556 -0.000 0.000 0.297 458 H C 1.765 177.164 175.328 0.119 0.000 1.092 458 H CA 2.204 58.269 56.048 0.028 0.000 1.309 458 H CB -0.890 28.889 29.762 0.028 0.000 1.382 458 H HN 0.602 nan 8.280 nan 0.000 0.535 459 T N -3.302 110.957 114.554 -0.492 0.000 3.007 459 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 459 T C 1.319 176.110 174.700 0.152 0.000 1.107 459 T CA 0.736 62.711 62.100 -0.208 0.000 1.118 459 T CB -0.466 68.279 68.868 -0.205 0.000 0.889 459 T HN 0.450 nan 8.240 nan 0.000 0.506 460 W N 2.133 123.397 121.300 -0.059 0.000 2.392 460 W HA 0.239 4.899 4.660 -0.000 0.000 0.279 460 W C 2.394 178.906 176.519 -0.011 0.000 1.225 460 W CA -0.251 57.095 57.345 0.002 0.000 1.233 460 W CB -0.544 28.969 29.460 0.088 0.000 1.122 460 W HN 0.302 nan 8.180 nan 0.000 0.561 461 K N 0.459 120.996 120.400 0.229 0.000 2.211 461 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 461 K C 1.781 178.370 176.600 -0.019 0.000 1.047 461 K CA 1.087 57.424 56.287 0.084 0.000 0.935 461 K CB -0.430 32.162 32.500 0.153 0.000 0.728 461 K HN 0.157 nan 8.250 nan 0.000 0.452 462 L N 0.069 121.304 121.223 0.020 0.000 2.362 462 L HA -0.184 4.156 4.340 -0.000 0.000 0.219 462 L C 2.005 178.851 176.870 -0.040 0.000 1.134 462 L CA 0.420 55.257 54.840 -0.005 0.000 0.807 462 L CB -0.171 41.890 42.059 0.003 0.000 0.927 462 L HN 0.295 nan 8.230 nan 0.000 0.447 463 C N -0.678 118.577 119.300 -0.075 0.000 2.626 463 C HA 0.169 4.629 4.460 -0.000 0.000 0.266 463 C C 1.318 176.250 174.990 -0.096 0.000 1.317 463 C CA -0.556 58.407 59.018 -0.093 0.000 1.716 463 C CB -0.637 27.028 27.740 -0.125 0.000 1.819 463 C HN 0.278 nan 8.230 nan 0.000 0.578 464 M N 2.426 121.877 119.600 -0.249 0.000 2.255 464 M HA 0.274 4.754 4.480 -0.000 0.000 0.336 464 M C -2.414 173.770 176.300 -0.193 0.000 1.135 464 M CA -2.803 52.184 55.300 -0.523 0.000 1.145 464 M CB -0.177 31.652 32.600 -1.286 0.000 1.473 464 M HN -0.144 nan 8.290 nan 0.000 0.462 465 P HA 0.009 nan 4.420 nan 0.000 0.276 465 P C -0.246 177.191 177.300 0.228 0.000 1.264 465 P CA -0.207 62.786 63.100 -0.178 0.000 0.769 465 P CB -0.098 31.153 31.700 -0.747 0.000 0.840 466 N N 4.133 123.037 118.700 0.340 0.000 2.047 466 N HA -0.153 4.587 4.740 -0.000 0.000 0.292 466 N C 1.281 176.953 175.510 0.270 0.000 1.356 466 N CA 0.497 53.705 53.050 0.263 0.000 0.836 466 N CB 0.286 38.864 38.487 0.152 0.000 1.113 466 N HN 0.328 nan 8.380 nan 0.000 0.495 467 R N 2.780 123.435 120.500 0.258 0.000 2.096 467 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 467 R C 1.685 178.021 176.300 0.059 0.000 1.127 467 R CA 1.475 57.667 56.100 0.154 0.000 0.968 467 R CB 0.042 30.387 30.300 0.074 0.000 0.861 467 R HN 0.708 nan 8.270 nan 0.000 0.440 468 E N 0.112 120.329 120.200 0.027 0.000 2.046 468 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 468 E C 1.853 178.399 176.600 -0.089 0.000 0.982 468 E CA 0.972 57.358 56.400 -0.023 0.000 0.800 468 E CB 0.218 29.907 29.700 -0.019 0.000 0.756 468 E HN 0.052 nan 8.360 nan 0.000 0.449 469 V N 0.321 120.128 119.914 -0.177 0.000 2.407 469 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 469 V C 0.727 176.488 176.094 -0.555 0.000 1.055 469 V CA 1.501 63.546 62.300 -0.426 0.000 1.049 469 V CB -0.435 31.004 31.823 -0.641 0.000 0.662 469 V HN 0.322 nan 8.190 nan 0.000 0.455 470 Y N -0.117 120.186 120.300 0.005 0.000 2.696 470 Y HA 0.287 4.837 4.550 -0.000 0.000 0.378 470 Y C 1.749 177.634 175.900 -0.024 0.000 1.012 470 Y CA -0.230 57.859 58.100 -0.018 0.000 1.396 470 Y CB -0.101 38.334 38.460 -0.042 0.000 1.415 470 Y HN 0.190 nan 8.280 nan 0.000 0.569 471 S N -1.729 113.996 115.700 0.042 0.000 2.481 471 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 471 S C 0.921 175.530 174.600 0.016 0.000 0.996 471 S CA 0.641 58.850 58.200 0.016 0.000 0.942 471 S CB -0.368 62.826 63.200 -0.010 0.000 0.768 471 S HN 0.448 nan 8.310 nan 0.000 0.520 472 T N -0.675 113.898 114.554 0.032 0.000 2.908 472 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 472 T C -3.469 171.259 174.700 0.047 0.000 1.034 472 T CA -2.451 59.664 62.100 0.024 0.000 1.010 472 T CB 1.361 70.236 68.868 0.012 0.000 1.068 472 T HN -0.153 nan 8.240 nan 0.000 0.481 473 P HA 0.419 nan 4.420 nan 0.000 0.265 473 P C -0.851 176.455 177.300 0.011 0.000 1.193 473 P CA -0.136 62.960 63.100 -0.006 0.000 0.765 473 P CB 0.229 31.907 31.700 -0.037 0.000 0.823 474 A N 2.242 125.056 122.820 -0.011 0.000 2.350 474 A HA 0.889 5.208 4.320 -0.000 0.000 0.318 474 A C -0.802 176.729 177.584 -0.090 0.000 1.132 474 A CA -0.369 51.671 52.037 0.006 0.000 0.811 474 A CB 1.562 20.634 19.000 0.120 0.000 1.313 474 A HN 0.565 nan 8.150 nan 0.000 0.454 475 A N -0.128 122.657 122.820 -0.058 0.000 2.587 475 A HA 0.833 5.153 4.320 -0.000 0.000 0.293 475 A C -0.690 176.870 177.584 -0.040 0.000 1.087 475 A CA -0.452 51.528 52.037 -0.096 0.000 0.692 475 A CB 1.438 20.386 19.000 -0.087 0.000 1.291 475 A HN 0.984 nan 8.150 nan 0.000 0.407 476 T N 1.718 116.241 114.554 -0.051 0.000 2.965 476 T HA 0.446 4.795 4.350 -0.000 0.000 0.306 476 T C -0.844 173.916 174.700 0.100 0.000 0.991 476 T CA 0.028 62.171 62.100 0.072 0.000 1.001 476 T CB 0.716 69.715 68.868 0.219 0.000 0.984 476 T HN 0.648 nan 8.240 nan 0.000 0.446 477 I N 2.936 123.554 120.570 0.080 0.000 2.331 477 I HA 0.627 4.797 4.170 -0.000 0.000 0.292 477 I C -0.407 175.776 176.117 0.110 0.000 0.998 477 I CA 0.225 61.570 61.300 0.076 0.000 1.267 477 I CB 0.605 38.614 38.000 0.014 0.000 1.386 477 I HN 0.523 nan 8.210 nan 0.000 0.476 478 S N 6.412 122.197 115.700 0.142 0.000 2.595 478 S HA 0.495 4.965 4.470 -0.000 0.000 0.281 478 S C -0.651 173.977 174.600 0.046 0.000 1.117 478 S CA -0.766 57.482 58.200 0.081 0.000 0.873 478 S CB 1.875 65.099 63.200 0.040 0.000 1.108 478 S HN 0.693 nan 8.310 nan 0.000 0.477 479 R N 0.168 120.677 120.500 0.015 0.000 2.623 479 R HA 0.239 4.579 4.340 -0.000 0.000 0.271 479 R C -0.829 175.485 176.300 0.022 0.000 1.043 479 R CA 0.218 56.325 56.100 0.011 0.000 1.083 479 R CB 0.118 30.419 30.300 0.002 0.000 0.974 479 R HN 0.645 nan 8.270 nan 0.000 0.436 480 C N 5.091 124.413 119.300 0.037 0.000 2.801 480 C HA 0.490 4.950 4.460 -0.000 0.000 0.296 480 C C 0.456 175.476 174.990 0.051 0.000 1.054 480 C CA -0.356 58.705 59.018 0.071 0.000 1.442 480 C CB -0.320 27.506 27.740 0.145 0.000 1.860 480 C HN 0.978 nan 8.230 nan 0.000 0.459 481 G N 4.885 113.705 108.800 0.033 0.000 2.432 481 G HA2 0.458 4.418 3.960 -0.000 0.000 0.239 481 G HA3 0.458 4.418 3.960 -0.000 0.000 0.239 481 G C -0.635 174.278 174.900 0.023 0.000 1.291 481 G CA -0.111 45.004 45.100 0.025 0.000 0.863 481 G HN 0.839 nan 8.290 nan 0.000 0.560 482 L N 1.808 123.050 121.223 0.031 0.000 2.341 482 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 482 L C 0.309 177.195 176.870 0.027 0.000 1.005 482 L CA -0.756 54.101 54.840 0.029 0.000 0.818 482 L CB 1.861 43.975 42.059 0.091 0.000 1.259 482 L HN 0.614 nan 8.230 nan 0.000 0.418 483 D N 1.132 121.538 120.400 0.011 0.000 2.751 483 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 483 D C 1.163 177.469 176.300 0.010 0.000 1.149 483 D CA 1.044 55.051 54.000 0.013 0.000 0.682 483 D CB -0.243 40.576 40.800 0.031 0.000 1.068 483 D HN 0.623 nan 8.370 nan 0.000 0.429 484 S N -0.961 114.741 115.700 0.004 0.000 2.382 484 S HA -0.115 4.354 4.470 -0.000 0.000 0.228 484 S C 2.135 176.736 174.600 0.001 0.000 1.027 484 S CA 1.106 59.309 58.200 0.004 0.000 0.991 484 S CB 0.018 63.218 63.200 0.001 0.000 0.823 484 S HN 0.545 nan 8.310 nan 0.000 0.469 485 I N 1.701 122.268 120.570 -0.004 0.000 2.202 485 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 485 I C 2.721 178.837 176.117 -0.002 0.000 1.091 485 I CA 1.201 62.497 61.300 -0.006 0.000 1.368 485 I CB -0.499 37.494 38.000 -0.012 0.000 1.058 485 I HN 0.268 nan 8.210 nan 0.000 0.410 486 A N 0.494 123.314 122.820 0.000 0.000 1.969 486 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 486 A C 2.176 179.765 177.584 0.008 0.000 1.169 486 A CA 1.798 53.838 52.037 0.004 0.000 0.635 486 A CB -0.828 18.176 19.000 0.006 0.000 0.810 486 A HN 0.397 nan 8.150 nan 0.000 0.445 487 V N -3.355 116.566 119.914 0.011 0.000 3.633 487 V HA 0.207 4.327 4.120 -0.000 0.000 0.283 487 V C 0.437 176.538 176.094 0.011 0.000 1.305 487 V CA 0.813 63.122 62.300 0.014 0.000 1.153 487 V CB -0.771 31.064 31.823 0.021 0.000 0.950 487 V HN 0.468 nan 8.190 nan 0.000 0.432 488 D N 1.569 121.973 120.400 0.007 0.000 2.702 488 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 488 D C 1.333 177.636 176.300 0.006 0.000 1.164 488 D CA 1.552 55.555 54.000 0.004 0.000 0.638 488 D CB -1.416 39.386 40.800 0.004 0.000 1.041 488 D HN 1.502 nan 8.370 nan 0.000 0.422 489 G N -1.319 107.486 108.800 0.007 0.000 2.198 489 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.260 489 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.260 489 G C 0.563 175.469 174.900 0.010 0.000 1.025 489 G CA 0.641 45.745 45.100 0.008 0.000 0.769 489 G HN 1.469 nan 8.290 nan 0.000 0.507 490 A N 0.123 122.951 122.820 0.013 0.000 2.580 490 A HA 0.475 4.795 4.320 -0.000 0.000 0.244 490 A C 0.112 177.707 177.584 0.017 0.000 1.045 490 A CA 0.382 52.428 52.037 0.015 0.000 0.761 490 A CB 0.309 19.321 19.000 0.019 0.000 0.962 490 A HN 0.209 nan 8.150 nan 0.000 0.512 491 P HA -0.149 nan 4.420 nan 0.000 0.218 491 P C 1.224 178.536 177.300 0.020 0.000 1.146 491 P CA 1.812 64.921 63.100 0.015 0.000 0.813 491 P CB 0.072 31.780 31.700 0.013 0.000 0.778 492 S N -1.908 113.807 115.700 0.024 0.000 2.754 492 S HA 0.139 4.609 4.470 -0.000 0.000 0.223 492 S C 1.168 175.792 174.600 0.040 0.000 0.951 492 S CA -0.087 58.132 58.200 0.031 0.000 0.954 492 S CB -0.492 62.726 63.200 0.030 0.000 0.780 492 S HN -0.007 nan 8.310 nan 0.000 0.509 493 R N 0.822 121.345 120.500 0.038 0.000 2.596 493 R HA 0.418 4.758 4.340 -0.000 0.000 0.369 493 R C -0.572 175.756 176.300 0.048 0.000 1.042 493 R CA -0.083 56.047 56.100 0.049 0.000 1.120 493 R CB 0.431 30.756 30.300 0.043 0.000 1.353 493 R HN 0.273 nan 8.270 nan 0.000 0.564 494 S N 1.145 116.866 115.700 0.035 0.000 2.537 494 S HA 0.642 5.112 4.470 -0.000 0.000 0.301 494 S C 0.478 175.078 174.600 0.000 0.000 1.092 494 S CA -0.722 57.492 58.200 0.023 0.000 1.048 494 S CB 1.861 65.070 63.200 0.014 0.000 1.053 494 S HN 0.291 nan 8.310 nan 0.000 0.501 495 I N -0.967 119.587 120.570 -0.027 0.000 3.654 495 I HA 0.730 4.900 4.170 -0.000 0.000 0.278 495 I C -1.117 174.954 176.117 -0.077 0.000 1.193 495 I CA -1.033 60.190 61.300 -0.128 0.000 1.087 495 I CB 1.161 38.942 38.000 -0.364 0.000 1.372 495 I HN 0.254 nan 8.210 nan 0.000 0.507 496 D N 0.755 121.084 120.400 -0.118 0.000 2.252 496 D HA 0.430 5.070 4.640 -0.000 0.000 0.245 496 D C -1.533 174.730 176.300 -0.062 0.000 1.009 496 D CA -0.066 53.900 54.000 -0.056 0.000 0.870 496 D CB 2.226 42.992 40.800 -0.056 0.000 1.251 496 D HN 0.645 nan 8.370 nan 0.000 0.460 497 C N 3.069 122.359 119.300 -0.016 0.000 2.364 497 C HA 0.654 5.114 4.460 -0.000 0.000 0.324 497 C C -0.430 174.556 174.990 -0.007 0.000 1.234 497 C CA -0.700 58.239 59.018 -0.132 0.000 1.417 497 C CB -0.206 27.491 27.740 -0.071 0.000 2.101 497 C HN 0.651 nan 8.230 nan 0.000 0.466 498 M N 6.515 126.005 119.600 -0.182 0.000 2.149 498 M HA 0.547 5.027 4.480 -0.000 0.000 0.342 498 M C -1.180 174.873 176.300 -0.413 0.000 1.068 498 M CA -0.618 54.573 55.300 -0.183 0.000 0.991 498 M CB 1.089 33.596 32.600 -0.155 0.000 1.596 498 M HN 0.760 nan 8.290 nan 0.000 0.439 499 L N 7.106 127.921 121.223 -0.681 0.000 2.290 499 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 499 L C -1.281 175.263 176.870 -0.543 0.000 1.078 499 L CA 0.148 54.434 54.840 -0.922 0.000 0.815 499 L CB 0.642 41.770 42.059 -1.552 0.000 1.162 499 L HN 0.685 nan 8.230 nan 0.000 0.435 500 I N 6.338 126.629 120.570 -0.466 0.000 2.354 500 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 500 I C -0.494 175.411 176.117 -0.352 0.000 0.989 500 I CA -0.459 60.647 61.300 -0.323 0.000 1.188 500 I CB 1.505 39.370 38.000 -0.226 0.000 1.342 500 I HN 0.476 nan 8.210 nan 0.000 0.457 501 I N 6.602 126.967 120.570 -0.342 0.000 2.330 501 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 501 I C -0.026 175.932 176.117 -0.264 0.000 1.001 501 I CA -0.298 60.747 61.300 -0.424 0.000 1.193 501 I CB 0.774 38.352 38.000 -0.703 0.000 1.345 501 I HN 0.627 nan 8.210 nan 0.000 0.461 502 N N 3.321 121.908 118.700 -0.190 0.000 2.747 502 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 502 N C -0.002 175.467 175.510 -0.068 0.000 1.107 502 N CA 0.730 53.729 53.050 -0.085 0.000 0.707 502 N CB -0.990 37.477 38.487 -0.033 0.000 1.054 502 N HN 0.620 nan 8.380 nan 0.000 0.555 503 K N 1.247 121.597 120.400 -0.083 0.000 2.379 503 K HA 0.197 4.517 4.320 -0.000 0.000 0.284 503 K C -2.269 174.302 176.600 -0.049 0.000 1.044 503 K CA -1.143 55.106 56.287 -0.063 0.000 0.974 503 K CB 0.608 33.065 32.500 -0.072 0.000 0.962 503 K HN -0.118 nan 8.250 nan 0.000 0.474 504 P HA 0.018 nan 4.420 nan 0.000 0.266 504 P C -1.444 175.837 177.300 -0.031 0.000 1.195 504 P CA 0.111 63.189 63.100 -0.037 0.000 0.768 504 P CB 0.607 32.286 31.700 -0.034 0.000 0.838 505 K N 2.192 122.575 120.400 -0.028 0.000 2.619 505 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 505 K C 0.491 177.077 176.600 -0.024 0.000 0.987 505 K CA 0.304 56.577 56.287 -0.024 0.000 0.844 505 K CB 0.869 33.355 32.500 -0.023 0.000 1.237 505 K HN 0.579 nan 8.250 nan 0.000 0.447 506 G N 1.905 110.692 108.800 -0.021 0.000 2.660 506 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.321 506 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.321 506 G C 0.420 175.306 174.900 -0.022 0.000 1.246 506 G CA 0.923 46.011 45.100 -0.020 0.000 1.000 506 G HN 1.362 nan 8.290 nan 0.000 0.550 507 V N -1.846 118.056 119.914 -0.020 0.000 3.085 507 V HA 0.789 4.909 4.120 -0.000 0.000 0.345 507 V C 1.118 177.197 176.094 -0.024 0.000 1.397 507 V CA 0.735 63.022 62.300 -0.023 0.000 1.165 507 V CB -0.117 31.697 31.823 -0.014 0.000 1.153 507 V HN 2.154 nan 8.190 nan 0.000 0.495 508 A N 0.635 123.443 122.820 -0.020 0.000 2.498 508 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 508 A C 1.300 178.852 177.584 -0.053 0.000 1.068 508 A CA 0.928 52.963 52.037 -0.004 0.000 0.766 508 A CB 0.283 19.291 19.000 0.013 0.000 1.003 508 A HN 0.482 nan 8.150 nan 0.000 0.497 509 T N 0.958 115.463 114.554 -0.081 0.000 2.976 509 T HA 0.144 4.494 4.350 -0.000 0.000 0.257 509 T C -0.315 174.070 174.700 -0.526 0.000 1.051 509 T CA 1.419 63.321 62.100 -0.329 0.000 1.141 509 T CB -0.227 68.382 68.868 -0.431 0.000 0.881 509 T HN 0.575 nan 8.240 nan 0.000 0.461 510 Y N 1.120 121.466 120.300 0.076 0.000 2.499 510 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 510 Y C 0.221 176.202 175.900 0.136 0.000 0.987 510 Y CA -1.497 56.643 58.100 0.068 0.000 1.044 510 Y CB 1.764 40.250 38.460 0.043 0.000 1.245 510 Y HN -0.090 nan 8.280 nan 0.000 0.461 511 T N 0.457 115.127 114.554 0.194 0.000 2.909 511 T HA 0.815 5.165 4.350 -0.000 0.000 0.299 511 T C -1.392 173.317 174.700 0.014 0.000 1.073 511 T CA -0.859 61.317 62.100 0.127 0.000 0.999 511 T CB 1.207 70.083 68.868 0.013 0.000 1.098 511 T HN 0.553 nan 8.240 nan 0.000 0.477 512 L N 2.194 123.433 121.223 0.026 0.000 2.376 512 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 512 L C -0.412 176.315 176.870 -0.239 0.000 0.987 512 L CA -0.782 53.955 54.840 -0.172 0.000 0.828 512 L CB 2.401 44.404 42.059 -0.093 0.000 1.249 512 L HN 0.818 nan 8.230 nan 0.000 0.409 513 T N 2.622 116.943 114.554 -0.388 0.000 2.792 513 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 513 T C -0.572 173.806 174.700 -0.535 0.000 0.990 513 T CA -0.305 61.615 62.100 -0.300 0.000 0.960 513 T CB 0.723 69.476 68.868 -0.193 0.000 0.939 513 T HN 0.089 nan 8.240 nan 0.000 0.439 514 F N 2.720 122.572 119.950 -0.164 0.000 2.350 514 F HA 0.477 5.004 4.527 -0.000 0.000 0.365 514 F C 0.890 176.388 175.800 -0.504 0.000 1.122 514 F CA -0.934 56.845 58.000 -0.368 0.000 1.139 514 F CB 0.761 39.602 39.000 -0.264 0.000 1.220 514 F HN 0.226 nan 8.300 nan 0.000 0.499 515 R N 3.923 124.153 120.500 -0.450 0.000 2.265 515 R HA 0.499 4.839 4.340 -0.000 0.000 0.328 515 R C -1.561 174.396 176.300 -0.572 0.000 0.969 515 R CA -0.560 55.311 56.100 -0.382 0.000 0.832 515 R CB 0.573 30.744 30.300 -0.215 0.000 1.139 515 R HN 0.412 nan 8.270 nan 0.000 0.457 516 F N 5.713 125.448 119.950 -0.359 0.000 2.405 516 F HA 0.422 4.949 4.527 -0.000 0.000 0.355 516 F C -0.039 175.623 175.800 -0.229 0.000 1.121 516 F CA -0.391 57.387 58.000 -0.370 0.000 1.112 516 F CB 0.961 39.629 39.000 -0.552 0.000 1.126 516 F HN 0.207 nan 8.300 nan 0.000 0.481 517 L N 2.606 123.737 121.223 -0.152 0.000 2.359 517 L HA 0.461 4.801 4.340 -0.000 0.000 0.256 517 L C -0.564 176.182 176.870 -0.207 0.000 1.026 517 L CA -1.299 53.495 54.840 -0.076 0.000 0.828 517 L CB 1.874 43.902 42.059 -0.052 0.000 1.406 517 L HN 0.522 nan 8.230 nan 0.000 0.413 518 N N 0.901 119.588 118.700 -0.023 0.000 2.746 518 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 518 N C 0.203 175.677 175.510 -0.059 0.000 1.055 518 N CA 0.729 53.771 53.050 -0.013 0.000 0.699 518 N CB -1.273 37.193 38.487 -0.035 0.000 0.919 518 N HN 0.535 nan 8.380 nan 0.000 0.548 519 F N 1.030 121.021 119.950 0.068 0.000 2.325 519 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 519 F C 2.264 178.097 175.800 0.055 0.000 1.090 519 F CA 1.028 59.072 58.000 0.074 0.000 1.392 519 F CB -0.085 38.958 39.000 0.072 0.000 1.053 519 F HN 0.313 nan 8.300 nan 0.000 0.521 520 N N 1.561 120.387 118.700 0.210 0.000 2.519 520 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 520 N C 1.419 176.981 175.510 0.087 0.000 1.062 520 N CA 0.853 53.979 53.050 0.127 0.000 0.910 520 N CB -0.549 37.995 38.487 0.096 0.000 0.958 520 N HN 0.305 nan 8.380 nan 0.000 0.445 521 R N -0.076 120.469 120.500 0.074 0.000 2.189 521 R HA 0.142 4.481 4.340 -0.000 0.000 0.223 521 R C 0.549 176.883 176.300 0.057 0.000 1.092 521 R CA 0.260 56.389 56.100 0.049 0.000 0.989 521 R CB -0.117 30.197 30.300 0.023 0.000 0.876 521 R HN 0.243 nan 8.270 nan 0.000 0.457 522 L N 0.981 122.255 121.223 0.085 0.000 2.439 522 L HA 0.007 4.347 4.340 -0.000 0.000 0.269 522 L C 1.658 178.570 176.870 0.070 0.000 1.179 522 L CA -0.157 54.736 54.840 0.088 0.000 0.828 522 L CB 1.284 43.423 42.059 0.135 0.000 1.106 522 L HN 0.124 nan 8.230 nan 0.000 0.467 523 S N 0.211 115.946 115.700 0.058 0.000 2.461 523 S HA 0.229 4.698 4.470 -0.000 0.000 0.228 523 S C 0.690 175.316 174.600 0.043 0.000 1.005 523 S CA 0.257 58.483 58.200 0.044 0.000 0.942 523 S CB 0.128 63.350 63.200 0.036 0.000 0.776 523 S HN 0.932 nan 8.310 nan 0.000 0.514 524 G N -0.434 108.398 108.800 0.053 0.000 2.348 524 G HA2 0.462 4.421 3.960 -0.000 0.000 0.296 524 G HA3 0.462 4.421 3.960 -0.000 0.000 0.296 524 G C -0.349 174.585 174.900 0.057 0.000 1.258 524 G CA -0.485 44.643 45.100 0.046 0.000 0.868 524 G HN 0.573 nan 8.290 nan 0.000 0.488 525 G N -0.189 108.636 108.800 0.042 0.000 2.178 525 G HA2 0.469 4.429 3.960 -0.000 0.000 0.244 525 G HA3 0.469 4.429 3.960 -0.000 0.000 0.244 525 G C -0.110 174.828 174.900 0.063 0.000 1.213 525 G CA 1.128 46.254 45.100 0.043 0.000 0.912 525 G HN 0.801 nan 8.290 nan 0.000 0.474 526 T N 3.190 117.801 114.554 0.094 0.000 2.916 526 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 526 T C 0.332 175.117 174.700 0.142 0.000 1.031 526 T CA -0.617 61.550 62.100 0.112 0.000 0.993 526 T CB 1.548 70.498 68.868 0.137 0.000 1.045 526 T HN 0.410 nan 8.240 nan 0.000 0.454 527 L N 2.848 124.140 121.223 0.115 0.000 2.559 527 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 527 L C 0.161 177.150 176.870 0.199 0.000 1.205 527 L CA -0.092 54.827 54.840 0.131 0.000 0.907 527 L CB 0.033 42.140 42.059 0.079 0.000 1.153 527 L HN 0.651 nan 8.230 nan 0.000 0.490 528 F N 5.479 125.476 119.950 0.080 0.000 2.678 528 F HA 0.121 4.648 4.527 -0.000 0.000 0.358 528 F C 0.584 176.436 175.800 0.086 0.000 1.256 528 F CA -0.248 57.813 58.000 0.102 0.000 1.278 528 F CB -0.295 38.780 39.000 0.125 0.000 1.681 528 F HN 0.297 nan 8.300 nan 0.000 0.661 529 K N 3.646 123.976 120.400 -0.116 0.000 2.530 529 K HA 0.214 4.534 4.320 -0.000 0.000 0.230 529 K C -0.027 176.482 176.600 -0.152 0.000 1.002 529 K CA -0.441 55.770 56.287 -0.126 0.000 1.014 529 K CB 0.475 32.954 32.500 -0.034 0.000 1.286 529 K HN 0.470 nan 8.250 nan 0.000 0.480 530 T N 0.304 114.722 114.554 -0.227 0.000 2.860 530 T HA 0.136 4.485 4.350 -0.000 0.000 0.299 530 T C 0.331 175.017 174.700 -0.022 0.000 1.045 530 T CA -0.550 61.483 62.100 -0.112 0.000 1.071 530 T CB 0.728 69.595 68.868 -0.003 0.000 0.985 530 T HN 0.355 nan 8.240 nan 0.000 0.537 531 D N 0.678 121.084 120.400 0.011 0.000 2.362 531 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 531 D C 0.116 176.439 176.300 0.038 0.000 1.212 531 D CA -0.415 53.593 54.000 0.015 0.000 0.902 531 D CB 0.344 41.154 40.800 0.016 0.000 1.180 531 D HN 0.450 nan 8.370 nan 0.000 0.445 532 V N 2.026 121.949 119.914 0.016 0.000 2.485 532 V HA 0.036 4.156 4.120 -0.000 0.000 0.287 532 V C 0.429 176.541 176.094 0.030 0.000 1.022 532 V CA 0.128 62.448 62.300 0.032 0.000 1.067 532 V CB -0.314 31.516 31.823 0.012 0.000 0.967 532 V HN 0.206 nan 8.190 nan 0.000 0.479 533 L N 5.134 126.397 121.223 0.066 0.000 2.325 533 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 533 L C 0.109 176.927 176.870 -0.087 0.000 1.023 533 L CA -0.271 54.558 54.840 -0.019 0.000 0.811 533 L CB 1.995 44.137 42.059 0.138 0.000 1.249 533 L HN 0.536 nan 8.230 nan 0.000 0.431 534 T N 1.986 116.343 114.554 -0.329 0.000 2.861 534 T HA 0.712 5.062 4.350 -0.000 0.000 0.287 534 T C -0.906 173.476 174.700 -0.529 0.000 1.003 534 T CA -0.381 61.576 62.100 -0.239 0.000 0.977 534 T CB 1.279 70.079 68.868 -0.112 0.000 0.996 534 T HN 0.154 nan 8.240 nan 0.000 0.448 535 F N 0.484 120.490 119.950 0.093 0.000 2.629 535 F HA 0.730 5.257 4.527 -0.000 0.000 0.316 535 F C 0.337 176.149 175.800 0.020 0.000 1.081 535 F CA -0.842 57.200 58.000 0.070 0.000 0.954 535 F CB 2.449 41.505 39.000 0.094 0.000 1.337 535 F HN 0.346 nan 8.300 nan 0.000 0.474 536 T N 0.999 115.684 114.554 0.219 0.000 2.916 536 T HA 0.618 4.968 4.350 -0.000 0.000 0.298 536 T C -1.758 173.017 174.700 0.126 0.000 1.031 536 T CA -0.760 61.374 62.100 0.057 0.000 0.993 536 T CB 1.619 70.513 68.868 0.043 0.000 1.045 536 T HN 0.535 nan 8.240 nan 0.000 0.454 537 Y N -0.819 119.522 120.300 0.068 0.000 2.625 537 Y HA 0.776 5.326 4.550 -0.000 0.000 0.338 537 Y C -1.053 174.943 175.900 0.160 0.000 1.123 537 Y CA -1.706 56.455 58.100 0.101 0.000 1.046 537 Y CB 0.247 38.631 38.460 -0.126 0.000 1.299 537 Y HN 0.340 nan 8.280 nan 0.000 0.464 538 V N 2.717 122.970 119.914 0.565 0.000 2.508 538 V HA 0.470 4.590 4.120 -0.000 0.000 0.281 538 V C 0.949 177.288 176.094 0.408 0.000 1.041 538 V CA 0.269 62.778 62.300 0.348 0.000 1.016 538 V CB 0.381 32.326 31.823 0.204 0.000 0.984 538 V HN 1.045 nan 8.190 nan 0.000 0.478 539 G N 3.111 112.033 108.800 0.204 0.000 2.503 539 G HA2 0.380 4.339 3.960 -0.000 0.000 0.257 539 G HA3 0.380 4.339 3.960 -0.000 0.000 0.257 539 G C -0.162 174.816 174.900 0.131 0.000 1.214 539 G CA -0.245 44.954 45.100 0.165 0.000 0.839 539 G HN 0.768 nan 8.290 nan 0.000 0.559 540 E N 0.384 120.637 120.200 0.089 0.000 2.390 540 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 540 E C 0.301 176.938 176.600 0.062 0.000 1.076 540 E CA -0.337 56.107 56.400 0.073 0.000 0.905 540 E CB 0.386 30.089 29.700 0.005 0.000 0.984 540 E HN 0.383 nan 8.360 nan 0.000 0.427 541 N N 2.926 121.669 118.700 0.073 0.000 2.529 541 N HA 0.029 4.768 4.740 -0.000 0.000 0.278 541 N C -0.069 175.487 175.510 0.078 0.000 1.146 541 N CA -0.278 52.811 53.050 0.064 0.000 0.980 541 N CB 0.929 39.450 38.487 0.057 0.000 1.124 541 N HN 0.580 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.847 119.800 0.078 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 542 Q CB 0.000 28.800 28.738 0.104 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481