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 2j1k_1_I DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ 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 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.574 177.584 -0.017 0.000 1.274 361 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 361 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 362 P HA 0.740 nan 4.420 nan 0.000 0.276 362 P C -1.005 176.279 177.300 -0.027 0.000 1.252 362 P CA -0.154 62.929 63.100 -0.028 0.000 0.802 362 P CB 1.221 32.905 31.700 -0.027 0.000 1.035 363 I N -1.145 119.401 120.570 -0.041 0.000 2.743 363 I HA 0.351 4.521 4.170 0.000 0.000 0.292 363 I C -1.502 174.545 176.117 -0.116 0.000 1.343 363 I CA 0.024 61.291 61.300 -0.055 0.000 1.038 363 I CB 2.224 40.215 38.000 -0.015 0.000 1.311 363 I HN 0.210 nan 8.210 nan 0.000 0.426 364 T N 7.887 122.333 114.554 -0.181 0.000 2.792 364 T HA 0.639 4.989 4.350 0.000 0.000 0.280 364 T C -0.666 173.800 174.700 -0.389 0.000 0.990 364 T CA -0.376 61.559 62.100 -0.276 0.000 0.960 364 T CB 0.911 69.558 68.868 -0.368 0.000 0.939 364 T HN 0.444 nan 8.240 nan 0.000 0.439 365 L N 4.970 125.948 121.223 -0.409 0.000 2.307 365 L HA 0.784 5.124 4.340 0.000 0.000 0.284 365 L C -0.641 175.861 176.870 -0.613 0.000 1.023 365 L CA -0.848 53.598 54.840 -0.658 0.000 0.810 365 L CB 1.182 42.855 42.059 -0.644 0.000 1.231 365 L HN 0.694 nan 8.230 nan 0.000 0.423 366 W N 1.466 122.074 121.300 -1.154 0.000 2.959 366 W HA 0.366 5.026 4.660 0.000 0.000 0.358 366 W C 0.192 176.272 176.519 -0.732 0.000 1.228 366 W CA -0.700 56.120 57.345 -0.874 0.000 1.183 366 W CB 0.507 29.687 29.460 -0.466 0.000 1.467 366 W HN 0.455 nan 8.180 nan 0.000 0.578 367 T N -0.512 113.820 114.554 -0.369 0.000 3.081 367 T HA 0.437 4.787 4.350 0.000 0.000 0.255 367 T C 1.028 175.331 174.700 -0.663 0.000 1.113 367 T CA 1.005 62.944 62.100 -0.268 0.000 1.082 367 T CB -0.599 68.187 68.868 -0.137 0.000 0.939 367 T HN 1.965 nan 8.240 nan 0.000 0.506 368 G N 2.301 110.150 108.800 -1.586 0.000 2.756 368 G HA2 0.019 3.979 3.960 0.000 0.000 0.678 368 G HA3 0.019 3.979 3.960 0.000 0.000 0.678 368 G C -3.065 171.274 174.900 -0.935 0.000 1.349 368 G CA -0.667 43.380 45.100 -1.755 0.000 0.847 368 G HN 0.426 nan 8.290 nan 0.000 0.548 369 P HA 0.446 nan 4.420 nan 0.000 0.276 369 P C 0.889 178.090 177.300 -0.164 0.000 1.261 369 P CA 1.304 64.263 63.100 -0.236 0.000 0.800 369 P CB 0.466 32.080 31.700 -0.144 0.000 1.066 370 G N 0.450 109.184 108.800 -0.111 0.000 2.393 370 G HA2 -0.153 3.807 3.960 0.000 0.000 0.299 370 G HA3 -0.153 3.807 3.960 0.000 0.000 0.299 370 G C -1.896 172.958 174.900 -0.076 0.000 0.990 370 G CA -0.455 44.594 45.100 -0.085 0.000 1.118 370 G HN 0.549 nan 8.290 nan 0.000 0.513 371 P HA 0.307 nan 4.420 nan 0.000 0.269 371 P C 0.613 177.883 177.300 -0.050 0.000 1.215 371 P CA -0.089 62.979 63.100 -0.054 0.000 0.780 371 P CB 0.890 32.580 31.700 -0.016 0.000 0.898 372 S N 0.773 116.447 115.700 -0.044 0.000 2.608 372 S HA 0.246 4.716 4.470 0.000 0.000 0.261 372 S C 0.803 175.372 174.600 -0.052 0.000 1.314 372 S CA -0.605 57.571 58.200 -0.041 0.000 0.992 372 S CB 0.038 63.225 63.200 -0.022 0.000 0.935 372 S HN 0.312 nan 8.310 nan 0.000 0.564 373 I N 2.970 123.497 120.570 -0.072 0.000 2.483 373 I HA 0.070 4.240 4.170 0.000 0.000 0.291 373 I C 0.523 176.564 176.117 -0.128 0.000 1.112 373 I CA -0.075 61.160 61.300 -0.110 0.000 1.350 373 I CB -0.262 37.654 38.000 -0.140 0.000 1.419 373 I HN 0.634 nan 8.210 nan 0.000 0.523 374 N N 3.944 122.587 118.700 -0.095 0.000 2.116 374 N HA 0.102 4.842 4.740 0.000 0.000 0.230 374 N C 0.027 175.558 175.510 0.035 0.000 1.326 374 N CA -0.291 52.745 53.050 -0.024 0.000 0.867 374 N CB 0.744 39.244 38.487 0.022 0.000 1.174 374 N HN 0.458 nan 8.380 nan 0.000 0.506 375 G N 0.434 109.212 108.800 -0.036 0.000 2.522 375 G HA2 0.521 4.481 3.960 0.000 0.000 0.318 375 G HA3 0.521 4.481 3.960 0.000 0.000 0.318 375 G C -1.228 173.629 174.900 -0.071 0.000 1.192 375 G CA -0.521 44.606 45.100 0.045 0.000 0.988 375 G HN 0.115 nan 8.290 nan 0.000 0.480 376 F N 2.097 122.009 119.950 -0.064 0.000 2.467 376 F HA 0.424 4.951 4.527 0.000 0.000 0.362 376 F C 0.810 176.530 175.800 -0.133 0.000 1.090 376 F CA -0.101 57.843 58.000 -0.094 0.000 1.202 376 F CB 1.237 40.203 39.000 -0.058 0.000 1.113 376 F HN 0.152 nan 8.300 nan 0.000 0.541 377 I N 4.281 124.787 120.570 -0.108 0.000 2.436 377 I HA 0.199 4.369 4.170 0.000 0.000 0.289 377 I C -0.396 175.695 176.117 -0.044 0.000 1.010 377 I CA -0.942 60.258 61.300 -0.166 0.000 1.098 377 I CB 1.443 39.107 38.000 -0.560 0.000 1.266 377 I HN 0.593 nan 8.210 nan 0.000 0.434 378 N N 4.913 123.628 118.700 0.026 0.000 2.714 378 N HA -0.220 4.520 4.740 0.000 0.000 0.252 378 N C -0.394 175.164 175.510 0.080 0.000 1.014 378 N CA 1.256 54.336 53.050 0.049 0.000 0.735 378 N CB -0.805 37.706 38.487 0.041 0.000 0.924 378 N HN 0.839 nan 8.380 nan 0.000 0.540 379 D N -3.005 117.486 120.400 0.152 0.000 3.090 379 D HA -0.138 4.502 4.640 0.000 0.000 0.215 379 D C -0.626 175.851 176.300 0.295 0.000 1.140 379 D CA 1.864 56.003 54.000 0.232 0.000 0.937 379 D CB -1.293 39.572 40.800 0.108 0.000 1.108 379 D HN 0.503 nan 8.370 nan 0.000 0.420 380 T N 0.379 115.029 114.554 0.159 0.000 2.881 380 T HA 0.521 4.871 4.350 0.000 0.000 0.290 380 T C -2.757 171.662 174.700 -0.467 0.000 1.000 380 T CA -1.385 60.661 62.100 -0.091 0.000 0.978 380 T CB 2.869 71.695 68.868 -0.070 0.000 0.997 380 T HN -0.204 nan 8.240 nan 0.000 0.443 381 P HA 0.194 nan 4.420 nan 0.000 0.276 381 P C 0.626 177.650 177.300 -0.460 0.000 1.264 381 P CA -0.248 62.268 63.100 -0.974 0.000 0.769 381 P CB 0.819 31.893 31.700 -1.043 0.000 0.840 382 V N 1.495 121.174 119.914 -0.392 0.000 3.497 382 V HA 0.288 4.408 4.120 0.000 0.000 0.272 382 V C 0.578 176.518 176.094 -0.256 0.000 1.474 382 V CA 0.274 62.401 62.300 -0.289 0.000 1.025 382 V CB 0.090 31.708 31.823 -0.342 0.000 0.820 382 V HN 0.169 nan 8.190 nan 0.000 0.437 383 I N 2.065 122.472 120.570 -0.271 0.000 2.378 383 I HA 0.511 4.681 4.170 0.000 0.000 0.291 383 I C 0.139 176.187 176.117 -0.115 0.000 0.992 383 I CA -0.526 60.655 61.300 -0.199 0.000 1.154 383 I CB 1.425 39.319 38.000 -0.177 0.000 1.315 383 I HN 0.209 nan 8.210 nan 0.000 0.448 384 R N 5.390 125.828 120.500 -0.103 0.000 2.220 384 R HA 0.411 4.751 4.340 0.000 0.000 0.340 384 R C -1.156 175.104 176.300 -0.066 0.000 1.076 384 R CA -0.252 55.802 56.100 -0.077 0.000 0.920 384 R CB 0.288 30.541 30.300 -0.079 0.000 1.062 384 R HN 0.703 nan 8.270 nan 0.000 0.469 385 C N 5.678 124.942 119.300 -0.060 0.000 2.281 385 C HA 0.312 4.772 4.460 0.000 0.000 0.325 385 C C -0.087 174.784 174.990 -0.198 0.000 1.282 385 C CA -1.230 57.668 59.018 -0.200 0.000 1.640 385 C CB -0.485 27.210 27.740 -0.074 0.000 2.288 385 C HN 0.722 nan 8.230 nan 0.000 0.507 386 F N 4.450 124.168 119.950 -0.388 0.000 2.424 386 F HA 0.705 5.232 4.527 0.000 0.000 0.356 386 F C -0.299 175.345 175.800 -0.261 0.000 1.110 386 F CA -0.554 57.289 58.000 -0.261 0.000 1.161 386 F CB 0.118 38.986 39.000 -0.220 0.000 1.115 386 F HN 0.507 nan 8.300 nan 0.000 0.507 387 I N 6.743 126.870 120.570 -0.738 0.000 2.533 387 I HA 0.320 4.490 4.170 0.000 0.000 0.290 387 I C -1.299 174.613 176.117 -0.341 0.000 1.056 387 I CA -0.686 60.400 61.300 -0.357 0.000 1.057 387 I CB 1.962 39.988 38.000 0.043 0.000 1.240 387 I HN 0.645 nan 8.210 nan 0.000 0.423 388 C N 7.704 126.917 119.300 -0.145 0.000 2.446 388 C HA 0.619 5.079 4.460 0.000 0.000 0.329 388 C C -0.901 174.155 174.990 0.111 0.000 1.166 388 C CA -0.525 58.492 59.018 -0.001 0.000 1.341 388 C CB 0.346 28.123 27.740 0.062 0.000 1.970 388 C HN 0.701 nan 8.230 nan 0.000 0.452 389 L N 6.087 127.367 121.223 0.096 0.000 2.294 389 L HA 0.453 4.793 4.340 0.000 0.000 0.283 389 L C 0.145 176.980 176.870 -0.059 0.000 1.015 389 L CA 0.151 55.028 54.840 0.062 0.000 0.831 389 L CB 1.611 43.750 42.059 0.133 0.000 1.217 389 L HN 0.627 nan 8.230 nan 0.000 0.420 390 T N 2.326 116.836 114.554 -0.073 0.000 2.772 390 T HA 0.363 4.713 4.350 0.000 0.000 0.288 390 T C -0.231 174.406 174.700 -0.105 0.000 0.994 390 T CA -0.533 61.508 62.100 -0.099 0.000 0.951 390 T CB 1.318 70.138 68.868 -0.079 0.000 0.933 390 T HN 0.335 nan 8.240 nan 0.000 0.447 391 R N 3.451 123.892 120.500 -0.098 0.000 2.207 391 R HA 0.365 4.705 4.340 0.000 0.000 0.334 391 R C -0.260 176.006 176.300 -0.057 0.000 1.013 391 R CA -0.159 55.890 56.100 -0.084 0.000 0.858 391 R CB 0.110 30.370 30.300 -0.067 0.000 1.094 391 R HN 0.539 nan 8.270 nan 0.000 0.457 392 D N 1.214 121.585 120.400 -0.049 0.000 2.350 392 D HA 0.032 4.672 4.640 0.000 0.000 0.272 392 D C 1.019 177.305 176.300 -0.023 0.000 1.204 392 D CA 0.558 54.539 54.000 -0.031 0.000 1.124 392 D CB 0.289 41.073 40.800 -0.026 0.000 1.189 392 D HN 0.556 nan 8.370 nan 0.000 0.556 393 S N 0.018 115.708 115.700 -0.017 0.000 2.368 393 S HA -0.206 4.265 4.470 0.000 0.000 0.225 393 S C 1.416 176.014 174.600 -0.003 0.000 1.030 393 S CA 1.977 60.171 58.200 -0.009 0.000 0.999 393 S CB -0.081 63.114 63.200 -0.007 0.000 0.844 393 S HN 0.413 nan 8.310 nan 0.000 0.459 394 N N -0.763 117.934 118.700 -0.004 0.000 2.297 394 N HA 0.320 5.060 4.740 0.000 0.000 0.247 394 N C -0.301 175.214 175.510 0.008 0.000 1.138 394 N CA -0.080 52.975 53.050 0.008 0.000 0.813 394 N CB 0.318 38.813 38.487 0.013 0.000 1.496 394 N HN 0.340 nan 8.380 nan 0.000 0.480 395 L N 1.181 122.395 121.223 -0.016 0.000 2.334 395 L HA 0.604 4.944 4.340 0.000 0.000 0.272 395 L C -0.605 176.189 176.870 -0.127 0.000 1.020 395 L CA -1.209 53.605 54.840 -0.044 0.000 0.812 395 L CB 2.228 44.271 42.059 -0.027 0.000 1.264 395 L HN -0.230 nan 8.230 nan 0.000 0.439 396 V N 0.541 120.280 119.914 -0.291 0.000 2.398 396 V HA 0.324 4.445 4.120 0.000 0.000 0.286 396 V C 0.016 175.849 176.094 -0.436 0.000 1.026 396 V CA -0.497 61.538 62.300 -0.441 0.000 0.868 396 V CB 1.621 32.983 31.823 -0.769 0.000 0.982 396 V HN 0.747 nan 8.190 nan 0.000 0.443 397 T N 4.546 118.968 114.554 -0.220 0.000 2.767 397 T HA 0.427 4.777 4.350 0.000 0.000 0.288 397 T C -0.113 174.566 174.700 -0.034 0.000 0.963 397 T CA -0.291 61.749 62.100 -0.100 0.000 1.019 397 T CB 1.287 70.134 68.868 -0.035 0.000 0.923 397 T HN 0.365 nan 8.240 nan 0.000 0.468 398 V N 5.290 125.255 119.914 0.085 0.000 2.385 398 V HA 0.340 4.460 4.120 0.000 0.000 0.269 398 V C 0.437 176.702 176.094 0.285 0.000 1.043 398 V CA -0.818 61.642 62.300 0.267 0.000 0.906 398 V CB 0.670 32.781 31.823 0.481 0.000 0.995 398 V HN 0.798 nan 8.190 nan 0.000 0.467 399 N N 3.811 122.654 118.700 0.240 0.000 2.407 399 N HA 0.731 5.471 4.740 0.000 0.000 0.277 399 N C -0.931 174.733 175.510 0.256 0.000 0.995 399 N CA -0.081 53.109 53.050 0.234 0.000 0.903 399 N CB 2.148 40.767 38.487 0.219 0.000 1.218 399 N HN 0.792 nan 8.380 nan 0.000 0.487 400 A N 1.945 124.906 122.820 0.235 0.000 2.549 400 A HA 0.702 5.022 4.320 0.000 0.000 0.297 400 A C -1.133 176.422 177.584 -0.048 0.000 1.061 400 A CA -0.568 51.489 52.037 0.033 0.000 0.690 400 A CB 1.252 20.234 19.000 -0.031 0.000 1.287 400 A HN 0.674 nan 8.150 nan 0.000 0.402 401 S N -0.072 115.400 115.700 -0.381 0.000 2.550 401 S HA 0.897 5.367 4.470 0.000 0.000 0.270 401 S C -1.240 172.932 174.600 -0.714 0.000 1.145 401 S CA -0.658 57.365 58.200 -0.295 0.000 0.852 401 S CB 1.066 64.236 63.200 -0.052 0.000 1.119 401 S HN 0.822 nan 8.310 nan 0.000 0.465 402 F N 0.180 120.119 119.950 -0.019 0.000 2.569 402 F HA 0.688 5.215 4.527 0.000 0.000 0.312 402 F C -0.720 174.924 175.800 -0.261 0.000 1.109 402 F CA -0.956 56.944 58.000 -0.168 0.000 0.919 402 F CB 2.446 41.288 39.000 -0.264 0.000 1.211 402 F HN 0.488 nan 8.300 nan 0.000 0.446 403 V N 2.053 121.889 119.914 -0.129 0.000 2.483 403 V HA 0.647 4.768 4.120 0.000 0.000 0.297 403 V C 0.310 176.265 176.094 -0.233 0.000 1.027 403 V CA -0.968 61.232 62.300 -0.167 0.000 0.855 403 V CB 1.482 33.260 31.823 -0.076 0.000 0.995 403 V HN 0.951 nan 8.190 nan 0.000 0.424 404 G N 3.506 112.123 108.800 -0.306 0.000 2.491 404 G HA2 0.514 4.474 3.960 0.000 0.000 0.242 404 G HA3 0.514 4.474 3.960 0.000 0.000 0.242 404 G C -0.448 174.462 174.900 0.017 0.000 1.266 404 G CA -0.088 44.951 45.100 -0.102 0.000 0.844 404 G HN 0.603 nan 8.290 nan 0.000 0.571 405 E N -0.017 120.200 120.200 0.029 0.000 2.359 405 E HA 0.594 4.944 4.350 0.000 0.000 0.266 405 E C 0.862 177.498 176.600 0.060 0.000 0.920 405 E CA 0.139 56.551 56.400 0.020 0.000 0.788 405 E CB 1.669 31.348 29.700 -0.035 0.000 1.279 405 E HN 0.972 nan 8.360 nan 0.000 0.438 406 G N 1.339 110.157 108.800 0.030 0.000 2.629 406 G HA2 -0.401 3.559 3.960 0.000 0.000 0.313 406 G HA3 -0.401 3.559 3.960 0.000 0.000 0.313 406 G C 0.938 175.855 174.900 0.028 0.000 1.217 406 G CA 0.649 45.765 45.100 0.026 0.000 0.994 406 G HN 0.703 nan 8.290 nan 0.000 0.549 407 G N -1.243 107.570 108.800 0.022 0.000 2.559 407 G HA2 0.182 4.142 3.960 0.000 0.000 0.216 407 G HA3 0.182 4.142 3.960 0.000 0.000 0.216 407 G C 1.196 175.965 174.900 -0.217 0.000 1.126 407 G CA 1.508 46.548 45.100 -0.099 0.000 0.778 407 G HN 0.629 nan 8.290 nan 0.000 0.543 408 Y N -0.949 119.333 120.300 -0.031 0.000 2.524 408 Y HA 0.323 4.873 4.550 0.000 0.000 0.266 408 Y C 2.379 178.361 175.900 0.136 0.000 1.180 408 Y CA -0.522 57.599 58.100 0.034 0.000 1.244 408 Y CB 0.363 38.833 38.460 0.017 0.000 1.125 408 Y HN 0.070 nan 8.280 nan 0.000 0.524 409 R N 0.661 121.259 120.500 0.163 0.000 2.075 409 R HA 0.006 4.346 4.340 0.000 0.000 0.232 409 R C -0.093 176.304 176.300 0.162 0.000 1.126 409 R CA 1.140 57.327 56.100 0.144 0.000 0.963 409 R CB 0.055 30.397 30.300 0.070 0.000 0.858 409 R HN 0.197 nan 8.270 nan 0.000 0.435 410 I N 1.945 122.569 120.570 0.091 0.000 2.389 410 I HA 0.194 4.364 4.170 0.000 0.000 0.288 410 I C -0.547 175.570 176.117 0.001 0.000 0.999 410 I CA -1.088 60.249 61.300 0.063 0.000 1.129 410 I CB 2.002 40.015 38.000 0.022 0.000 1.288 410 I HN -0.114 nan 8.210 nan 0.000 0.444 411 V N 2.886 122.798 119.914 -0.003 0.000 2.612 411 V HA 0.788 4.908 4.120 0.000 0.000 0.301 411 V C 0.176 176.233 176.094 -0.061 0.000 1.046 411 V CA -0.405 61.820 62.300 -0.125 0.000 0.946 411 V CB 1.526 33.182 31.823 -0.277 0.000 1.003 411 V HN 0.778 nan 8.190 nan 0.000 0.459 412 S N 2.067 117.706 115.700 -0.102 0.000 2.681 412 S HA 0.654 5.124 4.470 0.000 0.000 0.299 412 S C -2.035 172.567 174.600 0.002 0.000 1.113 412 S CA -1.628 56.547 58.200 -0.042 0.000 1.013 412 S CB 1.543 64.705 63.200 -0.064 0.000 1.076 412 S HN 0.574 nan 8.310 nan 0.000 0.534 413 P HA -0.056 nan 4.420 nan 0.000 0.222 413 P C 1.113 178.448 177.300 0.059 0.000 1.142 413 P CA 1.381 64.523 63.100 0.071 0.000 0.788 413 P CB -0.325 31.401 31.700 0.044 0.000 0.767 414 T N -5.635 108.920 114.554 0.001 0.000 3.122 414 T HA 0.121 4.471 4.350 0.000 0.000 0.250 414 T C 0.736 175.393 174.700 -0.073 0.000 1.067 414 T CA -0.363 61.726 62.100 -0.017 0.000 0.966 414 T CB -0.568 68.283 68.868 -0.029 0.000 1.002 414 T HN -0.086 nan 8.240 nan 0.000 0.542 415 Q N 3.666 123.371 119.800 -0.160 0.000 2.263 415 Q HA 0.206 4.546 4.340 0.000 0.000 0.289 415 Q C 0.286 176.141 176.000 -0.242 0.000 1.061 415 Q CA -0.173 55.406 55.803 -0.375 0.000 0.927 415 Q CB 0.400 28.585 28.738 -0.922 0.000 1.154 415 Q HN 0.563 nan 8.270 nan 0.000 0.378 416 S N 3.392 119.019 115.700 -0.120 0.000 2.585 416 S HA 0.241 4.711 4.470 0.000 0.000 0.273 416 S C -0.149 174.542 174.600 0.151 0.000 1.339 416 S CA -0.664 57.557 58.200 0.035 0.000 1.028 416 S CB 0.733 63.966 63.200 0.055 0.000 0.906 416 S HN 0.733 nan 8.310 nan 0.000 0.528 417 Q N 0.973 120.920 119.800 0.245 0.000 2.306 417 Q HA 0.589 4.929 4.340 0.000 0.000 0.241 417 Q C -0.617 175.604 176.000 0.368 0.000 0.948 417 Q CA -0.381 55.623 55.803 0.334 0.000 0.886 417 Q CB 0.734 29.604 28.738 0.220 0.000 1.227 417 Q HN 0.748 nan 8.270 nan 0.000 0.457 418 F N -2.692 117.425 119.950 0.278 0.000 2.686 418 F HA 0.702 5.229 4.527 0.000 0.000 0.311 418 F C -1.080 174.867 175.800 0.245 0.000 1.128 418 F CA -1.058 57.072 58.000 0.216 0.000 0.946 418 F CB 1.470 40.581 39.000 0.184 0.000 1.336 418 F HN 0.259 nan 8.300 nan 0.000 0.457 419 S N 1.829 117.734 115.700 0.341 0.000 2.502 419 S HA 0.699 5.169 4.470 0.000 0.000 0.304 419 S C -0.987 173.807 174.600 0.324 0.000 1.097 419 S CA -0.698 57.624 58.200 0.204 0.000 1.045 419 S CB 1.361 64.619 63.200 0.096 0.000 1.019 419 S HN 0.607 nan 8.310 nan 0.000 0.481 420 L N 4.399 125.820 121.223 0.331 0.000 2.277 420 L HA 0.539 4.879 4.340 0.000 0.000 0.284 420 L C -0.762 176.239 176.870 0.219 0.000 1.028 420 L CA -0.341 54.692 54.840 0.323 0.000 0.835 420 L CB 0.560 42.882 42.059 0.438 0.000 1.215 420 L HN 0.505 nan 8.230 nan 0.000 0.425 421 I N 3.831 124.467 120.570 0.110 0.000 2.331 421 I HA 0.319 4.489 4.170 0.000 0.000 0.292 421 I C 0.088 176.186 176.117 -0.033 0.000 0.998 421 I CA -0.272 61.039 61.300 0.019 0.000 1.267 421 I CB 1.360 39.349 38.000 -0.019 0.000 1.386 421 I HN 0.518 nan 8.210 nan 0.000 0.476 422 M N 6.163 125.720 119.600 -0.071 0.000 2.144 422 M HA 0.346 4.826 4.480 0.000 0.000 0.356 422 M C -0.438 175.646 176.300 -0.359 0.000 1.217 422 M CA -0.181 54.955 55.300 -0.275 0.000 1.087 422 M CB 0.755 33.208 32.600 -0.245 0.000 1.609 422 M HN 0.488 nan 8.290 nan 0.000 0.467 423 E N 3.128 123.041 120.200 -0.478 0.000 2.151 423 E HA 0.545 4.895 4.350 0.000 0.000 0.275 423 E C -1.489 174.808 176.600 -0.504 0.000 0.936 423 E CA -0.344 55.861 56.400 -0.325 0.000 0.777 423 E CB 1.689 31.280 29.700 -0.181 0.000 1.108 423 E HN 0.400 nan 8.360 nan 0.000 0.401 424 F N 1.564 121.552 119.950 0.065 0.000 2.546 424 F HA 0.201 4.728 4.527 0.000 0.000 0.320 424 F C 0.635 176.531 175.800 0.160 0.000 1.076 424 F CA -1.098 56.990 58.000 0.146 0.000 0.928 424 F CB 1.226 40.360 39.000 0.224 0.000 1.189 424 F HN 0.406 nan 8.300 nan 0.000 0.465 425 D N 0.335 120.953 120.400 0.363 0.000 2.447 425 D HA 0.045 4.685 4.640 0.000 0.000 0.265 425 D C 1.008 177.413 176.300 0.175 0.000 1.250 425 D CA -0.442 53.677 54.000 0.198 0.000 1.046 425 D CB 0.257 41.169 40.800 0.186 0.000 1.095 425 D HN 0.577 nan 8.370 nan 0.000 0.555 426 Q N -0.595 119.115 119.800 -0.150 0.000 2.439 426 Q HA -0.108 4.232 4.340 0.000 0.000 0.211 426 Q C 0.509 176.346 176.000 -0.272 0.000 0.978 426 Q CA 1.121 56.738 55.803 -0.309 0.000 0.897 426 Q CB -0.523 27.845 28.738 -0.617 0.000 0.956 426 Q HN 0.529 nan 8.270 nan 0.000 0.483 427 F N 0.178 120.298 119.950 0.283 0.000 2.647 427 F HA 0.489 5.016 4.527 0.000 0.000 0.300 427 F C 1.344 177.324 175.800 0.300 0.000 1.106 427 F CA -0.199 57.950 58.000 0.247 0.000 1.313 427 F CB 0.564 39.671 39.000 0.179 0.000 1.007 427 F HN 0.175 nan 8.300 nan 0.000 0.536 428 G N 0.650 109.705 108.800 0.424 0.000 2.153 428 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 428 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 428 G C 0.080 175.344 174.900 0.606 0.000 0.994 428 G CA -0.288 45.022 45.100 0.349 0.000 0.698 428 G HN 0.419 nan 8.290 nan 0.000 0.521 429 Q N -0.652 119.551 119.800 0.673 0.000 2.257 429 Q HA 0.604 4.944 4.340 0.000 0.000 0.255 429 Q C 0.215 176.568 176.000 0.588 0.000 0.920 429 Q CA -1.040 55.191 55.803 0.713 0.000 0.927 429 Q CB 2.100 31.179 28.738 0.568 0.000 1.229 429 Q HN 0.278 nan 8.270 nan 0.000 0.433 430 L N 2.927 124.449 121.223 0.498 0.000 2.499 430 L HA 0.071 4.411 4.340 0.000 0.000 0.273 430 L C -0.502 176.359 176.870 -0.016 0.000 1.195 430 L CA 1.180 55.996 54.840 -0.039 0.000 0.882 430 L CB 0.249 42.167 42.059 -0.234 0.000 1.133 430 L HN 0.657 nan 8.230 nan 0.000 0.483 431 M N 2.529 122.040 119.600 -0.148 0.000 2.513 431 M HA 0.242 4.722 4.480 0.000 0.000 0.291 431 M C 1.334 177.570 176.300 -0.107 0.000 1.190 431 M CA -0.099 55.161 55.300 -0.068 0.000 0.960 431 M CB 1.621 34.182 32.600 -0.064 0.000 1.517 431 M HN 0.726 nan 8.290 nan 0.000 0.499 432 S N -2.007 113.649 115.700 -0.072 0.000 2.562 432 S HA -0.039 4.431 4.470 0.000 0.000 0.221 432 S C 1.233 175.748 174.600 -0.142 0.000 0.975 432 S CA 0.768 58.913 58.200 -0.092 0.000 0.918 432 S CB -0.782 62.383 63.200 -0.058 0.000 0.772 432 S HN 0.873 nan 8.310 nan 0.000 0.531 433 T N -1.752 112.720 114.554 -0.137 0.000 3.037 433 T HA 0.382 4.732 4.350 0.000 0.000 0.251 433 T C 1.115 175.721 174.700 -0.156 0.000 1.079 433 T CA 0.217 62.234 62.100 -0.137 0.000 1.067 433 T CB -0.270 68.540 68.868 -0.097 0.000 0.948 433 T HN 0.406 nan 8.240 nan 0.000 0.496 434 G N 1.143 109.840 108.800 -0.172 0.000 2.621 434 G HA2 0.312 4.272 3.960 0.000 0.000 0.271 434 G HA3 0.312 4.272 3.960 0.000 0.000 0.271 434 G C 0.362 175.180 174.900 -0.136 0.000 1.236 434 G CA -0.653 44.359 45.100 -0.147 0.000 0.958 434 G HN 0.306 nan 8.290 nan 0.000 0.512 435 N N -1.243 117.432 118.700 -0.042 0.000 2.309 435 N HA -0.011 4.729 4.740 0.000 0.000 0.182 435 N C 0.289 175.885 175.510 0.142 0.000 1.018 435 N CA 0.676 53.766 53.050 0.066 0.000 0.876 435 N CB 0.047 38.620 38.487 0.142 0.000 0.972 435 N HN 0.336 nan 8.380 nan 0.000 0.434 436 I N 1.010 121.602 120.570 0.037 0.000 2.382 436 I HA 0.276 4.446 4.170 0.000 0.000 0.286 436 I C -0.773 175.244 176.117 -0.167 0.000 1.002 436 I CA -0.844 60.452 61.300 -0.007 0.000 1.135 436 I CB 1.353 39.340 38.000 -0.022 0.000 1.288 436 I HN 0.155 nan 8.210 nan 0.000 0.448 437 N N 1.963 120.580 118.700 -0.138 0.000 3.204 437 N HA 0.270 5.010 4.740 0.000 0.000 0.285 437 N C 0.272 175.715 175.510 -0.112 0.000 1.536 437 N CA -0.691 52.247 53.050 -0.188 0.000 0.832 437 N CB 0.819 39.192 38.487 -0.189 0.000 1.645 437 N HN 0.287 nan 8.380 nan 0.000 0.586 438 S N -2.343 113.312 115.700 -0.075 0.000 2.603 438 S HA -0.106 4.365 4.470 0.000 0.000 0.229 438 S C 1.229 175.867 174.600 0.062 0.000 0.972 438 S CA 0.919 59.135 58.200 0.027 0.000 0.935 438 S CB -1.403 61.831 63.200 0.057 0.000 0.769 438 S HN 0.805 nan 8.310 nan 0.000 0.536 439 T N -1.971 112.608 114.554 0.042 0.000 3.085 439 T HA 0.083 4.433 4.350 0.000 0.000 0.263 439 T C 0.798 175.558 174.700 0.100 0.000 1.127 439 T CA 0.669 62.812 62.100 0.071 0.000 1.103 439 T CB -0.355 68.558 68.868 0.074 0.000 0.921 439 T HN 0.324 nan 8.240 nan 0.000 0.510 440 T N 1.818 116.436 114.554 0.106 0.000 2.927 440 T HA 0.385 4.736 4.350 0.000 0.000 0.281 440 T C -0.296 174.491 174.700 0.146 0.000 0.998 440 T CA -0.463 61.704 62.100 0.111 0.000 1.019 440 T CB 1.044 69.972 68.868 0.101 0.000 1.061 440 T HN 0.231 nan 8.240 nan 0.000 0.518 441 T N 4.540 119.166 114.554 0.119 0.000 2.761 441 T HA 0.212 4.562 4.350 0.000 0.000 0.287 441 T C -0.937 173.890 174.700 0.212 0.000 0.931 441 T CA 0.111 62.283 62.100 0.119 0.000 1.164 441 T CB -0.363 68.525 68.868 0.033 0.000 0.876 441 T HN 0.443 nan 8.240 nan 0.000 0.534 442 W N 2.530 123.828 121.300 -0.003 0.000 3.573 442 W HA 0.501 5.161 4.660 0.000 0.000 0.306 442 W C -0.347 176.184 176.519 0.019 0.000 1.227 442 W CA -0.601 56.739 57.345 -0.007 0.000 1.212 442 W CB 1.795 31.264 29.460 0.015 0.000 1.331 442 W HN 0.931 nan 8.180 nan 0.000 0.524 443 G N 2.490 110.837 108.800 -0.755 0.000 2.336 443 G HA2 0.110 4.070 3.960 0.000 0.000 0.286 443 G HA3 0.110 4.070 3.960 0.000 0.000 0.286 443 G C -1.702 172.857 174.900 -0.569 0.000 1.269 443 G CA -0.978 43.771 45.100 -0.585 0.000 0.873 443 G HN 0.494 nan 8.290 nan 0.000 0.494 444 E N 0.240 120.287 120.200 -0.255 0.000 2.331 444 E HA 0.436 4.786 4.350 0.000 0.000 0.272 444 E C -0.120 176.437 176.600 -0.072 0.000 1.036 444 E CA -0.504 55.782 56.400 -0.191 0.000 0.864 444 E CB 0.795 30.577 29.700 0.137 0.000 1.035 444 E HN 0.458 nan 8.360 nan 0.000 0.408 445 K N 5.787 126.016 120.400 -0.286 0.000 2.267 445 K HA 0.298 4.618 4.320 0.000 0.000 0.282 445 K C -2.406 174.064 176.600 -0.215 0.000 1.078 445 K CA -2.136 53.909 56.287 -0.403 0.000 0.903 445 K CB 0.855 32.591 32.500 -1.274 0.000 1.111 445 K HN 0.319 nan 8.250 nan 0.000 0.475 446 P HA -0.036 nan 4.420 nan 0.000 0.271 446 P C -1.078 176.216 177.300 -0.011 0.000 1.218 446 P CA -0.338 62.764 63.100 0.005 0.000 0.780 446 P CB 0.368 32.097 31.700 0.049 0.000 0.901 447 W N 2.821 124.059 121.300 -0.102 0.000 2.397 447 W HA 0.345 5.005 4.660 0.000 0.000 0.327 447 W C 1.214 177.697 176.519 -0.061 0.000 1.421 447 W CA 2.210 59.498 57.345 -0.095 0.000 1.288 447 W CB -0.158 29.258 29.460 -0.073 0.000 1.312 447 W HN 0.791 nan 8.180 nan 0.000 0.559 448 G N 3.324 111.821 108.800 -0.506 0.000 2.201 448 G HA2 -0.281 3.679 3.960 0.000 0.000 0.212 448 G HA3 -0.281 3.679 3.960 0.000 0.000 0.212 448 G C -0.418 174.360 174.900 -0.203 0.000 0.994 448 G CA 0.105 44.963 45.100 -0.402 0.000 0.644 448 G HN 0.998 nan 8.290 nan 0.000 0.508 449 N N -1.381 117.235 118.700 -0.140 0.000 2.972 449 N HA 0.549 5.289 4.740 0.000 0.000 0.262 449 N C -0.372 175.142 175.510 0.007 0.000 1.478 449 N CA -0.897 52.122 53.050 -0.052 0.000 0.841 449 N CB 0.249 38.737 38.487 0.003 0.000 1.512 449 N HN -0.147 nan 8.380 nan 0.000 0.548 450 N N -0.853 117.915 118.700 0.114 0.000 2.321 450 N HA 0.124 4.864 4.740 0.000 0.000 0.242 450 N C -0.582 175.141 175.510 0.355 0.000 1.141 450 N CA -0.004 53.244 53.050 0.330 0.000 0.864 450 N CB 0.046 38.685 38.487 0.252 0.000 1.100 450 N HN 0.804 nan 8.380 nan 0.000 0.510 451 T N -2.191 112.512 114.554 0.248 0.000 2.849 451 T HA 0.437 4.787 4.350 0.000 0.000 0.284 451 T C 0.362 175.248 174.700 0.309 0.000 1.004 451 T CA -0.481 61.737 62.100 0.196 0.000 1.021 451 T CB 1.522 70.462 68.868 0.120 0.000 1.013 451 T HN -0.203 nan 8.240 nan 0.000 0.527 452 V N 2.922 122.945 119.914 0.181 0.000 2.357 452 V HA 0.340 4.460 4.120 0.000 0.000 0.284 452 V C -0.270 175.899 176.094 0.125 0.000 1.018 452 V CA -0.814 61.585 62.300 0.165 0.000 0.841 452 V CB 1.235 33.055 31.823 -0.006 0.000 0.991 452 V HN 0.831 nan 8.190 nan 0.000 0.437 453 Q N 6.996 126.881 119.800 0.143 0.000 2.368 453 Q HA 0.322 4.662 4.340 0.000 0.000 0.256 453 Q C -1.831 174.325 176.000 0.260 0.000 0.980 453 Q CA -1.945 53.960 55.803 0.170 0.000 0.887 453 Q CB 2.187 31.028 28.738 0.171 0.000 1.221 453 Q HN 0.467 nan 8.270 nan 0.000 0.458 454 P HA -0.025 nan 4.420 nan 0.000 0.240 454 P C 0.262 177.766 177.300 0.340 0.000 1.190 454 P CA 0.187 63.490 63.100 0.337 0.000 0.781 454 P CB 0.602 32.431 31.700 0.215 0.000 0.931 455 R N 1.791 122.405 120.500 0.191 0.000 2.404 455 R HA 0.190 4.530 4.340 0.000 0.000 0.315 455 R C -2.093 174.043 176.300 -0.273 0.000 1.032 455 R CA -1.484 54.620 56.100 0.006 0.000 0.992 455 R CB -0.165 30.135 30.300 -0.001 0.000 0.959 455 R HN 0.071 nan 8.270 nan 0.000 0.428 456 P HA 0.011 nan 4.420 nan 0.000 0.269 456 P C -1.010 175.678 177.300 -1.021 0.000 1.215 456 P CA -0.084 62.184 63.100 -1.387 0.000 0.780 456 P CB 1.164 32.423 31.700 -0.735 0.000 0.898 457 S N -0.345 114.520 115.700 -1.392 0.000 2.549 457 S HA 0.328 4.798 4.470 0.000 0.000 0.280 457 S C 1.002 175.330 174.600 -0.453 0.000 1.109 457 S CA -0.479 57.309 58.200 -0.687 0.000 0.905 457 S CB 0.379 63.271 63.200 -0.513 0.000 1.081 457 S HN 0.663 nan 8.310 nan 0.000 0.477 458 H N 1.408 120.383 119.070 -0.158 0.000 2.460 458 H HA -0.080 4.476 4.556 0.000 0.000 0.297 458 H C 1.752 177.132 175.328 0.087 0.000 1.103 458 H CA 2.292 58.333 56.048 -0.011 0.000 1.292 458 H CB -0.961 28.798 29.762 -0.005 0.000 1.376 458 H HN 0.602 nan 8.280 nan 0.000 0.531 459 T N -3.487 110.825 114.554 -0.403 0.000 3.051 459 T HA -0.153 4.197 4.350 0.000 0.000 0.269 459 T C 1.285 176.094 174.700 0.181 0.000 1.127 459 T CA 0.630 62.664 62.100 -0.110 0.000 1.107 459 T CB -0.428 68.330 68.868 -0.183 0.000 0.898 459 T HN 0.426 nan 8.240 nan 0.000 0.517 460 W N 2.229 123.497 121.300 -0.053 0.000 2.374 460 W HA 0.185 4.845 4.660 0.000 0.000 0.288 460 W C 2.390 178.904 176.519 -0.009 0.000 1.218 460 W CA -0.039 57.305 57.345 -0.002 0.000 1.245 460 W CB -0.607 28.896 29.460 0.073 0.000 1.126 460 W HN 0.317 nan 8.180 nan 0.000 0.545 461 K N 0.490 121.039 120.400 0.248 0.000 2.209 461 K HA -0.150 4.170 4.320 0.000 0.000 0.204 461 K C 1.842 178.439 176.600 -0.006 0.000 1.048 461 K CA 1.068 57.420 56.287 0.110 0.000 0.940 461 K CB -0.420 32.188 32.500 0.180 0.000 0.729 461 K HN 0.126 nan 8.250 nan 0.000 0.451 462 L N 0.233 121.481 121.223 0.042 0.000 2.353 462 L HA -0.206 4.134 4.340 0.000 0.000 0.220 462 L C 2.067 178.919 176.870 -0.030 0.000 1.133 462 L CA 0.487 55.334 54.840 0.012 0.000 0.798 462 L CB -0.354 41.722 42.059 0.029 0.000 0.922 462 L HN 0.327 nan 8.230 nan 0.000 0.445 463 C N -0.679 118.583 119.300 -0.065 0.000 2.562 463 C HA 0.137 4.597 4.460 0.000 0.000 0.266 463 C C 1.379 176.308 174.990 -0.102 0.000 1.382 463 C CA -0.473 58.490 59.018 -0.092 0.000 1.742 463 C CB -0.667 26.999 27.740 -0.124 0.000 1.812 463 C HN 0.290 nan 8.230 nan 0.000 0.559 464 M N 1.964 121.407 119.600 -0.262 0.000 2.255 464 M HA 0.288 4.768 4.480 0.000 0.000 0.336 464 M C -2.515 173.635 176.300 -0.251 0.000 1.135 464 M CA -2.923 52.039 55.300 -0.563 0.000 1.145 464 M CB -0.262 31.505 32.600 -1.388 0.000 1.473 464 M HN -0.199 nan 8.290 nan 0.000 0.462 465 P HA 0.025 nan 4.420 nan 0.000 0.271 465 P C -0.179 177.255 177.300 0.222 0.000 1.233 465 P CA -0.187 62.821 63.100 -0.153 0.000 0.764 465 P CB -0.075 31.250 31.700 -0.625 0.000 0.825 466 N N 4.084 122.987 118.700 0.338 0.000 2.256 466 N HA -0.147 4.593 4.740 0.000 0.000 0.277 466 N C 1.527 177.193 175.510 0.261 0.000 1.362 466 N CA 0.325 53.525 53.050 0.250 0.000 0.861 466 N CB 0.499 39.070 38.487 0.140 0.000 1.136 466 N HN 0.407 nan 8.380 nan 0.000 0.492 467 R N 2.956 123.619 120.500 0.271 0.000 2.148 467 R HA -0.120 4.220 4.340 0.000 0.000 0.227 467 R C 1.406 177.747 176.300 0.068 0.000 1.103 467 R CA 1.166 57.374 56.100 0.179 0.000 0.983 467 R CB -0.108 30.253 30.300 0.101 0.000 0.874 467 R HN 0.618 nan 8.270 nan 0.000 0.451 468 E N 1.089 121.309 120.200 0.033 0.000 2.051 468 E HA -0.083 4.267 4.350 0.000 0.000 0.189 468 E C 1.934 178.480 176.600 -0.090 0.000 0.979 468 E CA 0.942 57.330 56.400 -0.020 0.000 0.803 468 E CB 0.248 29.939 29.700 -0.015 0.000 0.761 468 E HN 0.196 nan 8.360 nan 0.000 0.451 469 V N 0.333 120.136 119.914 -0.185 0.000 2.427 469 V HA -0.204 3.916 4.120 0.000 0.000 0.248 469 V C 0.689 176.442 176.094 -0.568 0.000 1.051 469 V CA 1.415 63.454 62.300 -0.434 0.000 1.048 469 V CB -0.400 31.021 31.823 -0.670 0.000 0.666 469 V HN 0.309 nan 8.190 nan 0.000 0.456 470 Y N -0.036 120.271 120.300 0.011 0.000 2.724 470 Y HA 0.293 4.843 4.550 0.000 0.000 0.370 470 Y C 1.769 177.659 175.900 -0.016 0.000 0.978 470 Y CA -0.215 57.877 58.100 -0.012 0.000 1.443 470 Y CB -0.108 38.330 38.460 -0.037 0.000 1.386 470 Y HN 0.194 nan 8.280 nan 0.000 0.557 471 S N -1.782 113.944 115.700 0.044 0.000 2.461 471 S HA -0.003 4.467 4.470 0.000 0.000 0.228 471 S C 0.888 175.498 174.600 0.017 0.000 1.005 471 S CA 0.512 58.723 58.200 0.020 0.000 0.942 471 S CB -0.378 62.818 63.200 -0.007 0.000 0.776 471 S HN 0.402 nan 8.310 nan 0.000 0.514 472 T N 0.076 114.648 114.554 0.030 0.000 2.885 472 T HA 0.658 5.008 4.350 0.000 0.000 0.285 472 T C -3.375 171.356 174.700 0.051 0.000 1.019 472 T CA -2.486 59.629 62.100 0.025 0.000 1.010 472 T CB 1.225 70.101 68.868 0.014 0.000 1.022 472 T HN -0.124 nan 8.240 nan 0.000 0.466 473 P HA 0.388 nan 4.420 nan 0.000 0.265 473 P C -0.767 176.544 177.300 0.018 0.000 1.193 473 P CA -0.153 62.947 63.100 0.000 0.000 0.765 473 P CB 0.185 31.864 31.700 -0.036 0.000 0.823 474 A N 2.445 125.267 122.820 0.004 0.000 2.299 474 A HA 0.858 5.178 4.320 0.000 0.000 0.332 474 A C -0.651 176.877 177.584 -0.093 0.000 1.131 474 A CA -0.369 51.674 52.037 0.010 0.000 0.844 474 A CB 1.303 20.376 19.000 0.121 0.000 1.251 474 A HN 0.557 nan 8.150 nan 0.000 0.486 475 A N 0.068 122.850 122.820 -0.064 0.000 2.515 475 A HA 0.783 5.103 4.320 0.000 0.000 0.298 475 A C -0.611 176.943 177.584 -0.050 0.000 1.059 475 A CA -0.437 51.538 52.037 -0.103 0.000 0.698 475 A CB 1.401 20.348 19.000 -0.090 0.000 1.289 475 A HN 0.891 nan 8.150 nan 0.000 0.404 476 T N 2.112 116.625 114.554 -0.068 0.000 2.864 476 T HA 0.445 4.795 4.350 0.000 0.000 0.299 476 T C -0.612 174.141 174.700 0.088 0.000 1.011 476 T CA 0.046 62.185 62.100 0.066 0.000 0.975 476 T CB 0.676 69.691 68.868 0.246 0.000 0.962 476 T HN 0.583 nan 8.240 nan 0.000 0.448 477 I N 3.155 123.767 120.570 0.071 0.000 2.312 477 I HA 0.484 4.654 4.170 0.000 0.000 0.291 477 I C -0.262 175.918 176.117 0.106 0.000 1.031 477 I CA 0.241 61.580 61.300 0.065 0.000 1.293 477 I CB 0.434 38.437 38.000 0.004 0.000 1.403 477 I HN 0.512 nan 8.210 nan 0.000 0.484 478 S N 6.677 122.466 115.700 0.148 0.000 2.599 478 S HA 0.498 4.968 4.470 0.000 0.000 0.294 478 S C -0.474 174.157 174.600 0.051 0.000 1.094 478 S CA -0.756 57.499 58.200 0.093 0.000 0.931 478 S CB 1.821 65.059 63.200 0.064 0.000 1.093 478 S HN 0.674 nan 8.310 nan 0.000 0.488 479 R N 0.225 120.739 120.500 0.023 0.000 2.640 479 R HA 0.156 4.496 4.340 0.000 0.000 0.270 479 R C -0.838 175.485 176.300 0.039 0.000 1.024 479 R CA 0.313 56.423 56.100 0.018 0.000 1.085 479 R CB 0.049 30.355 30.300 0.010 0.000 0.963 479 R HN 0.629 nan 8.270 nan 0.000 0.426 480 C N 5.265 124.595 119.300 0.050 0.000 2.978 480 C HA 0.451 4.911 4.460 0.000 0.000 0.274 480 C C 0.496 175.546 174.990 0.099 0.000 1.087 480 C CA -0.334 58.748 59.018 0.107 0.000 1.453 480 C CB -0.420 27.418 27.740 0.164 0.000 1.838 480 C HN 0.988 nan 8.230 nan 0.000 0.470 481 G N 4.638 113.490 108.800 0.087 0.000 2.353 481 G HA2 0.398 4.358 3.960 0.000 0.000 0.239 481 G HA3 0.398 4.358 3.960 0.000 0.000 0.239 481 G C -0.495 174.480 174.900 0.124 0.000 1.295 481 G CA 0.019 45.169 45.100 0.082 0.000 0.884 481 G HN 0.820 nan 8.290 nan 0.000 0.537 482 L N 1.910 123.205 121.223 0.120 0.000 2.329 482 L HA 0.319 4.659 4.340 0.000 0.000 0.279 482 L C 0.412 177.353 176.870 0.118 0.000 1.014 482 L CA -0.793 54.144 54.840 0.161 0.000 0.814 482 L CB 1.770 43.943 42.059 0.190 0.000 1.257 482 L HN 0.590 nan 8.230 nan 0.000 0.424 483 D N 1.059 121.529 120.400 0.117 0.000 2.701 483 D HA -0.182 4.458 4.640 0.000 0.000 0.235 483 D C 1.115 177.451 176.300 0.060 0.000 1.155 483 D CA 0.975 55.025 54.000 0.083 0.000 0.649 483 D CB -0.279 40.571 40.800 0.083 0.000 1.050 483 D HN 0.622 nan 8.370 nan 0.000 0.425 484 S N -0.994 114.740 115.700 0.057 0.000 2.383 484 S HA -0.061 4.409 4.470 0.000 0.000 0.227 484 S C 2.126 176.744 174.600 0.030 0.000 1.026 484 S CA 0.945 59.171 58.200 0.043 0.000 0.981 484 S CB 0.072 63.298 63.200 0.043 0.000 0.818 484 S HN 0.528 nan 8.310 nan 0.000 0.472 485 I N 1.678 122.264 120.570 0.026 0.000 2.163 485 I HA -0.188 3.982 4.170 0.000 0.000 0.240 485 I C 2.723 178.850 176.117 0.018 0.000 1.081 485 I CA 1.151 62.461 61.300 0.017 0.000 1.353 485 I CB -0.511 37.496 38.000 0.011 0.000 1.054 485 I HN 0.255 nan 8.210 nan 0.000 0.407 486 A N 0.588 123.421 122.820 0.022 0.000 1.877 486 A HA -0.167 4.153 4.320 0.000 0.000 0.216 486 A C 2.190 179.787 177.584 0.022 0.000 1.186 486 A CA 2.106 54.155 52.037 0.021 0.000 0.620 486 A CB -1.038 17.977 19.000 0.025 0.000 0.822 486 A HN 0.394 nan 8.150 nan 0.000 0.443 487 V N -3.237 116.693 119.914 0.027 0.000 3.646 487 V HA 0.203 4.324 4.120 0.000 0.000 0.277 487 V C 0.427 176.533 176.094 0.021 0.000 1.274 487 V CA 0.866 63.181 62.300 0.025 0.000 1.164 487 V CB -0.871 30.971 31.823 0.032 0.000 0.926 487 V HN 0.506 nan 8.190 nan 0.000 0.442 488 D N 1.502 121.914 120.400 0.019 0.000 2.686 488 D HA -0.144 4.496 4.640 0.000 0.000 0.235 488 D C 1.299 177.609 176.300 0.016 0.000 1.160 488 D CA 1.472 55.481 54.000 0.016 0.000 0.645 488 D CB -1.438 39.369 40.800 0.012 0.000 1.039 488 D HN 1.498 nan 8.370 nan 0.000 0.423 489 G N -1.145 107.667 108.800 0.021 0.000 2.249 489 G HA2 -0.091 3.870 3.960 0.000 0.000 0.273 489 G HA3 -0.091 3.870 3.960 0.000 0.000 0.273 489 G C 0.555 175.466 174.900 0.019 0.000 1.036 489 G CA 0.698 45.810 45.100 0.021 0.000 0.824 489 G HN 1.421 nan 8.290 nan 0.000 0.504 490 A N 0.051 122.883 122.820 0.020 0.000 2.548 490 A HA 0.544 4.864 4.320 0.000 0.000 0.247 490 A C 0.167 177.762 177.584 0.018 0.000 1.067 490 A CA 0.114 52.161 52.037 0.018 0.000 0.757 490 A CB 0.365 19.376 19.000 0.019 0.000 0.996 490 A HN 0.207 nan 8.150 nan 0.000 0.504 491 P HA -0.186 nan 4.420 nan 0.000 0.216 491 P C 1.250 178.558 177.300 0.013 0.000 1.154 491 P CA 2.073 65.180 63.100 0.013 0.000 0.865 491 P CB 0.035 31.741 31.700 0.010 0.000 0.789 492 S N -1.843 113.865 115.700 0.014 0.000 2.803 492 S HA 0.145 4.615 4.470 0.000 0.000 0.228 492 S C 1.039 175.651 174.600 0.020 0.000 0.953 492 S CA -0.136 58.073 58.200 0.015 0.000 0.983 492 S CB -0.588 62.621 63.200 0.015 0.000 0.784 492 S HN -0.012 nan 8.310 nan 0.000 0.498 493 R N 1.044 121.558 120.500 0.024 0.000 2.613 493 R HA 0.402 4.742 4.340 0.000 0.000 0.361 493 R C -0.601 175.720 176.300 0.035 0.000 1.072 493 R CA -0.078 56.043 56.100 0.034 0.000 1.089 493 R CB 0.310 30.634 30.300 0.041 0.000 1.343 493 R HN 0.276 nan 8.270 nan 0.000 0.571 494 S N 1.254 116.964 115.700 0.017 0.000 2.472 494 S HA 0.579 5.049 4.470 0.000 0.000 0.303 494 S C 0.534 175.110 174.600 -0.041 0.000 1.099 494 S CA -0.749 57.455 58.200 0.007 0.000 1.077 494 S CB 1.816 65.021 63.200 0.008 0.000 1.031 494 S HN 0.309 nan 8.310 nan 0.000 0.487 495 I N -0.530 119.991 120.570 -0.083 0.000 3.775 495 I HA 0.723 4.893 4.170 0.000 0.000 0.272 495 I C -0.969 175.073 176.117 -0.126 0.000 1.292 495 I CA -0.928 60.247 61.300 -0.209 0.000 1.050 495 I CB 1.001 38.669 38.000 -0.553 0.000 1.422 495 I HN 0.251 nan 8.210 nan 0.000 0.561 496 D N 0.675 120.973 120.400 -0.170 0.000 2.342 496 D HA 0.401 5.042 4.640 0.000 0.000 0.243 496 D C -1.610 174.620 176.300 -0.117 0.000 1.019 496 D CA -0.078 53.865 54.000 -0.094 0.000 0.864 496 D CB 2.219 42.967 40.800 -0.087 0.000 1.315 496 D HN 0.634 nan 8.370 nan 0.000 0.468 497 C N 3.086 122.347 119.300 -0.064 0.000 2.340 497 C HA 0.623 5.083 4.460 0.000 0.000 0.323 497 C C -0.306 174.641 174.990 -0.071 0.000 1.260 497 C CA -0.657 58.244 59.018 -0.196 0.000 1.464 497 C CB -0.263 27.422 27.740 -0.092 0.000 2.156 497 C HN 0.630 nan 8.230 nan 0.000 0.476 498 M N 6.260 125.723 119.600 -0.227 0.000 2.129 498 M HA 0.484 4.964 4.480 0.000 0.000 0.348 498 M C -0.875 175.176 176.300 -0.416 0.000 1.116 498 M CA -0.654 54.519 55.300 -0.213 0.000 1.022 498 M CB 0.982 33.473 32.600 -0.181 0.000 1.599 498 M HN 0.743 nan 8.290 nan 0.000 0.449 499 L N 7.431 128.261 121.223 -0.655 0.000 2.313 499 L HA 0.471 4.812 4.340 0.000 0.000 0.282 499 L C -1.190 175.357 176.870 -0.538 0.000 1.092 499 L CA 0.322 54.628 54.840 -0.889 0.000 0.831 499 L CB 0.345 41.528 42.059 -1.460 0.000 1.159 499 L HN 0.629 nan 8.230 nan 0.000 0.442 500 I N 6.508 126.800 120.570 -0.463 0.000 2.336 500 I HA 0.339 4.509 4.170 0.000 0.000 0.292 500 I C -0.390 175.511 176.117 -0.360 0.000 0.991 500 I CA -0.428 60.675 61.300 -0.328 0.000 1.227 500 I CB 1.221 39.083 38.000 -0.230 0.000 1.366 500 I HN 0.472 nan 8.210 nan 0.000 0.466 501 I N 6.741 127.099 120.570 -0.353 0.000 2.312 501 I HA 0.279 4.449 4.170 0.000 0.000 0.290 501 I C 0.006 175.962 176.117 -0.269 0.000 1.008 501 I CA -0.282 60.756 61.300 -0.436 0.000 1.226 501 I CB 0.630 38.201 38.000 -0.715 0.000 1.371 501 I HN 0.634 nan 8.210 nan 0.000 0.468 502 N N 3.262 121.848 118.700 -0.190 0.000 2.776 502 N HA -0.171 4.569 4.740 0.000 0.000 0.249 502 N C -0.004 175.466 175.510 -0.067 0.000 1.111 502 N CA 0.611 53.612 53.050 -0.081 0.000 0.711 502 N CB -0.823 37.654 38.487 -0.017 0.000 1.065 502 N HN 0.520 nan 8.380 nan 0.000 0.556 503 K N 1.544 121.892 120.400 -0.087 0.000 2.453 503 K HA 0.053 4.373 4.320 0.000 0.000 0.280 503 K C -2.073 174.493 176.600 -0.056 0.000 1.045 503 K CA -0.724 55.522 56.287 -0.069 0.000 1.059 503 K CB 0.243 32.696 32.500 -0.079 0.000 0.901 503 K HN 0.139 nan 8.250 nan 0.000 0.475 504 P HA 0.067 nan 4.420 nan 0.000 0.268 504 P C -0.902 176.372 177.300 -0.044 0.000 1.205 504 P CA 0.046 63.117 63.100 -0.047 0.000 0.771 504 P CB 0.553 32.228 31.700 -0.042 0.000 0.858 505 K N 2.120 122.492 120.400 -0.046 0.000 2.619 505 K HA 0.514 4.834 4.320 0.000 0.000 0.251 505 K C 0.322 176.896 176.600 -0.044 0.000 0.987 505 K CA 0.215 56.476 56.287 -0.043 0.000 0.844 505 K CB 0.888 33.361 32.500 -0.045 0.000 1.237 505 K HN 0.714 nan 8.250 nan 0.000 0.447 506 G N 1.568 110.344 108.800 -0.039 0.000 2.596 506 G HA2 -0.339 3.621 3.960 0.000 0.000 0.295 506 G HA3 -0.339 3.621 3.960 0.000 0.000 0.295 506 G C 0.610 175.486 174.900 -0.040 0.000 1.240 506 G CA 0.424 45.501 45.100 -0.038 0.000 0.985 506 G HN 1.316 nan 8.290 nan 0.000 0.555 507 V N -1.146 118.745 119.914 -0.038 0.000 3.633 507 V HA 0.673 4.793 4.120 0.000 0.000 0.283 507 V C 1.534 177.599 176.094 -0.048 0.000 1.305 507 V CA 1.071 63.347 62.300 -0.040 0.000 1.153 507 V CB -0.705 31.101 31.823 -0.027 0.000 0.950 507 V HN 2.239 nan 8.190 nan 0.000 0.432 508 A N 0.886 123.678 122.820 -0.046 0.000 2.531 508 A HA 0.385 4.705 4.320 0.000 0.000 0.236 508 A C 1.332 178.860 177.584 -0.093 0.000 1.062 508 A CA 0.929 52.942 52.037 -0.040 0.000 0.760 508 A CB 0.105 19.089 19.000 -0.027 0.000 0.995 508 A HN 0.501 nan 8.150 nan 0.000 0.501 509 T N 1.035 115.507 114.554 -0.137 0.000 3.010 509 T HA 0.165 4.515 4.350 0.000 0.000 0.252 509 T C -0.316 174.040 174.700 -0.573 0.000 1.047 509 T CA 1.341 63.203 62.100 -0.396 0.000 1.140 509 T CB -0.188 68.354 68.868 -0.543 0.000 0.885 509 T HN 0.581 nan 8.240 nan 0.000 0.464 510 Y N 1.232 121.575 120.300 0.070 0.000 2.512 510 Y HA 0.556 5.107 4.550 0.000 0.000 0.348 510 Y C 0.133 176.113 175.900 0.134 0.000 0.990 510 Y CA -1.555 56.588 58.100 0.073 0.000 1.033 510 Y CB 1.759 40.256 38.460 0.061 0.000 1.259 510 Y HN -0.086 nan 8.280 nan 0.000 0.461 511 T N 0.616 115.283 114.554 0.189 0.000 2.912 511 T HA 0.803 5.153 4.350 0.000 0.000 0.299 511 T C -1.351 173.347 174.700 -0.004 0.000 1.052 511 T CA -0.842 61.318 62.100 0.100 0.000 0.996 511 T CB 1.126 69.986 68.868 -0.013 0.000 1.070 511 T HN 0.549 nan 8.240 nan 0.000 0.465 512 L N 2.426 123.650 121.223 0.002 0.000 2.349 512 L HA 0.597 4.937 4.340 0.000 0.000 0.278 512 L C -0.341 176.367 176.870 -0.269 0.000 0.996 512 L CA -0.808 53.915 54.840 -0.196 0.000 0.825 512 L CB 2.304 44.302 42.059 -0.101 0.000 1.243 512 L HN 0.811 nan 8.230 nan 0.000 0.412 513 T N 2.595 116.908 114.554 -0.402 0.000 2.786 513 T HA 0.523 4.873 4.350 0.000 0.000 0.283 513 T C -0.560 173.817 174.700 -0.538 0.000 0.992 513 T CA -0.303 61.606 62.100 -0.318 0.000 0.954 513 T CB 0.721 69.469 68.868 -0.201 0.000 0.934 513 T HN 0.091 nan 8.240 nan 0.000 0.440 514 F N 2.789 122.634 119.950 -0.176 0.000 2.350 514 F HA 0.473 5.000 4.527 0.000 0.000 0.365 514 F C 0.877 176.368 175.800 -0.515 0.000 1.122 514 F CA -0.939 56.828 58.000 -0.389 0.000 1.139 514 F CB 0.775 39.590 39.000 -0.308 0.000 1.220 514 F HN 0.243 nan 8.300 nan 0.000 0.499 515 R N 4.057 124.271 120.500 -0.476 0.000 2.265 515 R HA 0.500 4.840 4.340 0.000 0.000 0.328 515 R C -1.572 174.353 176.300 -0.626 0.000 0.969 515 R CA -0.561 55.299 56.100 -0.400 0.000 0.832 515 R CB 0.574 30.738 30.300 -0.227 0.000 1.139 515 R HN 0.411 nan 8.270 nan 0.000 0.457 516 F N 5.644 125.347 119.950 -0.413 0.000 2.411 516 F HA 0.404 4.931 4.527 0.000 0.000 0.355 516 F C -0.005 175.652 175.800 -0.238 0.000 1.117 516 F CA -0.381 57.380 58.000 -0.398 0.000 1.139 516 F CB 0.951 39.628 39.000 -0.538 0.000 1.120 516 F HN 0.210 nan 8.300 nan 0.000 0.493 517 L N 2.904 124.021 121.223 -0.177 0.000 2.376 517 L HA 0.446 4.786 4.340 0.000 0.000 0.258 517 L C -0.430 176.312 176.870 -0.214 0.000 1.013 517 L CA -1.204 53.575 54.840 -0.102 0.000 0.822 517 L CB 1.918 43.924 42.059 -0.089 0.000 1.388 517 L HN 0.557 nan 8.230 nan 0.000 0.413 518 N N 1.006 119.675 118.700 -0.051 0.000 2.758 518 N HA -0.223 4.517 4.740 0.000 0.000 0.248 518 N C 0.402 175.855 175.510 -0.096 0.000 1.076 518 N CA 0.733 53.756 53.050 -0.045 0.000 0.696 518 N CB -1.375 37.075 38.487 -0.062 0.000 0.979 518 N HN 0.531 nan 8.380 nan 0.000 0.550 519 F N 1.033 120.979 119.950 -0.007 0.000 2.250 519 F HA -0.183 4.344 4.527 0.000 0.000 0.301 519 F C 2.135 177.925 175.800 -0.017 0.000 1.077 519 F CA 1.629 59.614 58.000 -0.025 0.000 1.348 519 F CB -0.329 38.647 39.000 -0.040 0.000 1.040 519 F HN 0.403 nan 8.300 nan 0.000 0.509 520 N N 0.208 118.999 118.700 0.151 0.000 2.519 520 N HA -0.164 4.576 4.740 0.000 0.000 0.186 520 N C 1.540 177.078 175.510 0.046 0.000 1.062 520 N CA 0.752 53.851 53.050 0.082 0.000 0.910 520 N CB -0.517 38.009 38.487 0.064 0.000 0.958 520 N HN 0.199 nan 8.380 nan 0.000 0.445 521 R N -0.019 120.496 120.500 0.025 0.000 2.148 521 R HA 0.099 4.439 4.340 0.000 0.000 0.227 521 R C 0.198 176.509 176.300 0.017 0.000 1.103 521 R CA 0.264 56.370 56.100 0.009 0.000 0.983 521 R CB -0.270 30.020 30.300 -0.017 0.000 0.874 521 R HN 0.322 nan 8.270 nan 0.000 0.451 522 L N 1.103 122.346 121.223 0.033 0.000 2.485 522 L HA -0.042 4.298 4.340 0.000 0.000 0.275 522 L C 1.688 178.578 176.870 0.034 0.000 1.207 522 L CA -0.092 54.772 54.840 0.040 0.000 0.855 522 L CB 1.164 43.265 42.059 0.070 0.000 1.114 522 L HN 0.170 nan 8.230 nan 0.000 0.485 523 S N 0.478 116.195 115.700 0.029 0.000 2.461 523 S HA 0.209 4.679 4.470 0.000 0.000 0.228 523 S C 0.717 175.330 174.600 0.022 0.000 1.005 523 S CA 0.232 58.445 58.200 0.023 0.000 0.942 523 S CB 0.174 63.386 63.200 0.019 0.000 0.776 523 S HN 0.937 nan 8.310 nan 0.000 0.514 524 G N -0.309 108.507 108.800 0.026 0.000 2.348 524 G HA2 0.464 4.424 3.960 0.000 0.000 0.296 524 G HA3 0.464 4.424 3.960 0.000 0.000 0.296 524 G C -0.433 174.482 174.900 0.025 0.000 1.258 524 G CA -0.489 44.624 45.100 0.021 0.000 0.868 524 G HN 0.529 nan 8.290 nan 0.000 0.488 525 G N -0.177 108.632 108.800 0.016 0.000 2.272 525 G HA2 0.483 4.443 3.960 0.000 0.000 0.247 525 G HA3 0.483 4.443 3.960 0.000 0.000 0.247 525 G C -0.174 174.746 174.900 0.033 0.000 1.272 525 G CA 1.014 46.124 45.100 0.016 0.000 0.921 525 G HN 0.786 nan 8.290 nan 0.000 0.495 526 T N 2.804 117.388 114.554 0.049 0.000 2.921 526 T HA 0.278 4.628 4.350 0.000 0.000 0.297 526 T C -0.155 174.609 174.700 0.106 0.000 1.013 526 T CA -0.603 61.542 62.100 0.074 0.000 0.990 526 T CB 1.895 70.814 68.868 0.085 0.000 1.023 526 T HN 0.459 nan 8.240 nan 0.000 0.447 527 L N 3.619 124.909 121.223 0.113 0.000 2.559 527 L HA 0.218 4.558 4.340 0.000 0.000 0.274 527 L C 0.031 177.055 176.870 0.256 0.000 1.205 527 L CA 0.001 54.931 54.840 0.150 0.000 0.907 527 L CB -0.213 41.910 42.059 0.108 0.000 1.153 527 L HN 0.640 nan 8.230 nan 0.000 0.490 528 F N 6.060 126.069 119.950 0.098 0.000 2.666 528 F HA 0.206 4.734 4.527 0.000 0.000 0.362 528 F C 0.349 176.215 175.800 0.111 0.000 1.190 528 F CA -0.452 57.628 58.000 0.132 0.000 1.328 528 F CB -0.799 38.294 39.000 0.155 0.000 1.682 528 F HN 0.481 nan 8.300 nan 0.000 0.623 529 K N 2.858 123.420 120.400 0.271 0.000 2.473 529 K HA 0.223 4.544 4.320 0.000 0.000 0.246 529 K C 0.043 176.742 176.600 0.166 0.000 1.011 529 K CA -0.344 56.021 56.287 0.130 0.000 0.984 529 K CB 0.570 33.126 32.500 0.092 0.000 1.250 529 K HN 0.420 nan 8.250 nan 0.000 0.454 530 T N 0.587 115.248 114.554 0.178 0.000 2.868 530 T HA 0.152 4.502 4.350 0.000 0.000 0.292 530 T C 0.263 175.063 174.700 0.167 0.000 1.028 530 T CA -0.642 61.604 62.100 0.243 0.000 1.059 530 T CB 0.789 69.893 68.868 0.393 0.000 0.991 530 T HN 0.382 nan 8.240 nan 0.000 0.531 531 D N 0.821 121.315 120.400 0.157 0.000 2.364 531 D HA 0.151 4.792 4.640 0.000 0.000 0.236 531 D C 0.096 176.467 176.300 0.118 0.000 1.221 531 D CA -0.320 53.744 54.000 0.108 0.000 0.891 531 D CB 0.346 41.200 40.800 0.090 0.000 1.190 531 D HN 0.447 nan 8.370 nan 0.000 0.449 532 V N 2.219 122.173 119.914 0.066 0.000 2.485 532 V HA 0.052 4.172 4.120 0.000 0.000 0.287 532 V C 0.451 176.584 176.094 0.065 0.000 1.022 532 V CA 0.024 62.362 62.300 0.064 0.000 1.067 532 V CB -0.298 31.540 31.823 0.025 0.000 0.967 532 V HN 0.214 nan 8.190 nan 0.000 0.479 533 L N 5.059 126.345 121.223 0.105 0.000 2.322 533 L HA 0.664 5.004 4.340 0.000 0.000 0.279 533 L C 0.166 176.993 176.870 -0.073 0.000 1.036 533 L CA -0.271 54.572 54.840 0.005 0.000 0.807 533 L CB 1.861 44.015 42.059 0.159 0.000 1.226 533 L HN 0.531 nan 8.230 nan 0.000 0.433 534 T N 1.766 116.125 114.554 -0.325 0.000 2.848 534 T HA 0.705 5.055 4.350 0.000 0.000 0.285 534 T C -0.855 173.530 174.700 -0.525 0.000 0.995 534 T CA -0.395 61.567 62.100 -0.230 0.000 0.970 534 T CB 1.172 69.979 68.868 -0.101 0.000 0.976 534 T HN 0.160 nan 8.240 nan 0.000 0.441 535 F N 0.450 120.468 119.950 0.113 0.000 2.620 535 F HA 0.754 5.281 4.527 0.000 0.000 0.320 535 F C 0.404 176.226 175.800 0.037 0.000 1.069 535 F CA -0.879 57.172 58.000 0.086 0.000 0.953 535 F CB 2.402 41.468 39.000 0.111 0.000 1.322 535 F HN 0.349 nan 8.300 nan 0.000 0.479 536 T N 0.722 115.421 114.554 0.242 0.000 2.912 536 T HA 0.626 4.976 4.350 0.000 0.000 0.299 536 T C -1.776 173.015 174.700 0.151 0.000 1.052 536 T CA -0.785 61.361 62.100 0.076 0.000 0.996 536 T CB 1.751 70.654 68.868 0.058 0.000 1.070 536 T HN 0.546 nan 8.240 nan 0.000 0.465 537 Y N -1.131 119.214 120.300 0.075 0.000 2.625 537 Y HA 0.760 5.310 4.550 0.000 0.000 0.338 537 Y C -1.076 174.927 175.900 0.173 0.000 1.123 537 Y CA -1.688 56.477 58.100 0.108 0.000 1.046 537 Y CB 0.242 38.621 38.460 -0.136 0.000 1.299 537 Y HN 0.346 nan 8.280 nan 0.000 0.464 538 V N 2.737 122.990 119.914 0.566 0.000 2.508 538 V HA 0.466 4.586 4.120 0.000 0.000 0.281 538 V C 0.971 177.307 176.094 0.403 0.000 1.041 538 V CA 0.262 62.767 62.300 0.342 0.000 1.016 538 V CB 0.361 32.303 31.823 0.197 0.000 0.984 538 V HN 1.046 nan 8.190 nan 0.000 0.478 539 G N 3.130 112.052 108.800 0.203 0.000 2.527 539 G HA2 0.351 4.311 3.960 0.000 0.000 0.248 539 G HA3 0.351 4.311 3.960 0.000 0.000 0.248 539 G C -0.116 174.859 174.900 0.125 0.000 1.231 539 G CA -0.245 44.952 45.100 0.161 0.000 0.838 539 G HN 0.774 nan 8.290 nan 0.000 0.570 540 E N 0.335 120.580 120.200 0.074 0.000 2.404 540 E HA 0.033 4.383 4.350 0.000 0.000 0.261 540 E C 0.351 176.987 176.600 0.061 0.000 1.074 540 E CA -0.244 56.192 56.400 0.061 0.000 0.917 540 E CB 0.359 30.049 29.700 -0.016 0.000 0.965 540 E HN 0.391 nan 8.360 nan 0.000 0.433 541 N N 2.926 121.670 118.700 0.074 0.000 2.529 541 N HA 0.049 4.789 4.740 0.000 0.000 0.278 541 N C -0.121 175.440 175.510 0.085 0.000 1.146 541 N CA -0.401 52.690 53.050 0.068 0.000 0.980 541 N CB 1.025 39.548 38.487 0.060 0.000 1.124 541 N HN 0.496 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.852 119.800 0.087 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 542 Q CB 0.000 28.812 28.738 0.123 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481