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_H 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 0.000 177.579 177.584 -0.009 0.000 1.274 361 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 361 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 362 P HA 0.670 nan 4.420 nan 0.000 0.276 362 P C -0.864 176.421 177.300 -0.025 0.000 1.252 362 P CA -0.278 62.807 63.100 -0.025 0.000 0.802 362 P CB 1.230 32.914 31.700 -0.027 0.000 1.035 363 I N -0.100 120.445 120.570 -0.042 0.000 2.743 363 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 363 I C -1.586 174.456 176.117 -0.125 0.000 1.343 363 I CA -0.251 61.013 61.300 -0.060 0.000 1.038 363 I CB 2.419 40.412 38.000 -0.013 0.000 1.311 363 I HN 0.286 nan 8.210 nan 0.000 0.426 364 T N 7.808 122.245 114.554 -0.196 0.000 2.812 364 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 364 T C -0.351 174.101 174.700 -0.412 0.000 0.990 364 T CA -0.389 61.538 62.100 -0.289 0.000 0.960 364 T CB 1.442 70.085 68.868 -0.376 0.000 0.948 364 T HN 0.352 nan 8.240 nan 0.000 0.438 365 L N 4.650 125.614 121.223 -0.431 0.000 2.325 365 L HA 0.811 5.151 4.340 -0.000 0.000 0.278 365 L C -0.676 175.805 176.870 -0.648 0.000 1.023 365 L CA -0.860 53.564 54.840 -0.694 0.000 0.811 365 L CB 1.325 42.972 42.059 -0.687 0.000 1.249 365 L HN 0.707 nan 8.230 nan 0.000 0.431 366 W N 1.237 121.779 121.300 -1.263 0.000 2.937 366 W HA 0.301 4.961 4.660 -0.000 0.000 0.360 366 W C 0.093 176.225 176.519 -0.644 0.000 1.215 366 W CA -0.674 56.146 57.345 -0.875 0.000 1.183 366 W CB 0.529 29.717 29.460 -0.454 0.000 1.458 366 W HN 0.477 nan 8.180 nan 0.000 0.574 367 T N -0.257 114.105 114.554 -0.319 0.000 3.088 367 T HA 0.432 4.782 4.350 -0.000 0.000 0.259 367 T C 1.057 175.384 174.700 -0.622 0.000 1.122 367 T CA 1.125 63.096 62.100 -0.215 0.000 1.095 367 T CB -0.610 68.197 68.868 -0.100 0.000 0.930 367 T HN 2.009 nan 8.240 nan 0.000 0.508 368 G N 2.247 110.108 108.800 -1.566 0.000 2.756 368 G HA2 0.007 3.967 3.960 -0.000 0.000 0.678 368 G HA3 0.007 3.967 3.960 -0.000 0.000 0.678 368 G C -3.108 171.205 174.900 -0.979 0.000 1.349 368 G CA -0.622 43.443 45.100 -1.726 0.000 0.847 368 G HN 0.451 nan 8.290 nan 0.000 0.548 369 P HA 0.477 nan 4.420 nan 0.000 0.278 369 P C 0.737 177.928 177.300 -0.182 0.000 1.258 369 P CA 1.238 64.181 63.100 -0.263 0.000 0.811 369 P CB 0.947 32.554 31.700 -0.154 0.000 1.063 370 G N 1.009 109.731 108.800 -0.130 0.000 2.359 370 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.298 370 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.298 370 G C -1.960 172.890 174.900 -0.083 0.000 1.030 370 G CA -0.534 44.508 45.100 -0.096 0.000 1.149 370 G HN 0.543 nan 8.290 nan 0.000 0.512 371 P HA 0.282 nan 4.420 nan 0.000 0.268 371 P C 0.639 177.911 177.300 -0.047 0.000 1.208 371 P CA 0.054 63.124 63.100 -0.049 0.000 0.777 371 P CB 0.768 32.464 31.700 -0.006 0.000 0.875 372 S N 1.266 116.944 115.700 -0.038 0.000 2.600 372 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 372 S C 0.824 175.397 174.600 -0.044 0.000 1.325 372 S CA -0.607 57.573 58.200 -0.034 0.000 1.002 372 S CB 0.014 63.206 63.200 -0.013 0.000 0.921 372 S HN 0.313 nan 8.310 nan 0.000 0.554 373 I N 3.089 123.620 120.570 -0.064 0.000 2.483 373 I HA 0.024 4.193 4.170 -0.000 0.000 0.291 373 I C 0.612 176.658 176.117 -0.119 0.000 1.112 373 I CA -0.134 61.106 61.300 -0.101 0.000 1.350 373 I CB -0.321 37.600 38.000 -0.131 0.000 1.419 373 I HN 0.630 nan 8.210 nan 0.000 0.523 374 N N 3.908 122.562 118.700 -0.077 0.000 2.143 374 N HA 0.101 4.841 4.740 -0.000 0.000 0.222 374 N C 0.241 175.790 175.510 0.064 0.000 1.264 374 N CA -0.247 52.805 53.050 0.003 0.000 0.897 374 N CB 0.693 39.202 38.487 0.036 0.000 1.092 374 N HN 0.448 nan 8.380 nan 0.000 0.516 375 G N 0.460 109.252 108.800 -0.013 0.000 2.468 375 G HA2 0.504 4.464 3.960 -0.000 0.000 0.320 375 G HA3 0.504 4.464 3.960 -0.000 0.000 0.320 375 G C -1.195 173.668 174.900 -0.060 0.000 1.137 375 G CA -0.516 44.618 45.100 0.057 0.000 0.984 375 G HN 0.104 nan 8.290 nan 0.000 0.462 376 F N 1.953 121.863 119.950 -0.066 0.000 2.427 376 F HA 0.442 4.969 4.527 -0.000 0.000 0.352 376 F C 0.757 176.474 175.800 -0.138 0.000 1.100 376 F CA -0.100 57.842 58.000 -0.096 0.000 1.191 376 F CB 1.337 40.301 39.000 -0.060 0.000 1.128 376 F HN 0.170 nan 8.300 nan 0.000 0.533 377 I N 4.313 124.816 120.570 -0.111 0.000 2.439 377 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 377 I C -0.627 175.457 176.117 -0.055 0.000 1.021 377 I CA -0.939 60.261 61.300 -0.167 0.000 1.091 377 I CB 1.403 39.087 38.000 -0.525 0.000 1.242 377 I HN 0.578 nan 8.210 nan 0.000 0.439 378 N N 5.266 123.978 118.700 0.019 0.000 2.714 378 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 378 N C -0.290 175.267 175.510 0.080 0.000 1.024 378 N CA 1.199 54.276 53.050 0.044 0.000 0.726 378 N CB -0.923 37.583 38.487 0.032 0.000 0.908 378 N HN 0.815 nan 8.380 nan 0.000 0.542 379 D N -3.403 117.094 120.400 0.161 0.000 3.079 379 D HA -0.160 4.480 4.640 -0.000 0.000 0.214 379 D C -0.448 176.031 176.300 0.299 0.000 1.145 379 D CA 1.675 55.830 54.000 0.259 0.000 0.958 379 D CB -1.426 39.446 40.800 0.120 0.000 1.117 379 D HN 0.479 nan 8.370 nan 0.000 0.416 380 T N 1.191 115.815 114.554 0.117 0.000 2.824 380 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 380 T C -2.595 171.813 174.700 -0.487 0.000 0.993 380 T CA -1.274 60.755 62.100 -0.119 0.000 0.967 380 T CB 2.925 71.745 68.868 -0.081 0.000 0.960 380 T HN -0.179 nan 8.240 nan 0.000 0.441 381 P HA 0.210 nan 4.420 nan 0.000 0.276 381 P C 0.560 177.581 177.300 -0.466 0.000 1.264 381 P CA -0.267 62.241 63.100 -0.987 0.000 0.769 381 P CB 0.767 31.830 31.700 -1.061 0.000 0.840 382 V N 1.167 120.846 119.914 -0.391 0.000 3.411 382 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 382 V C 0.338 176.284 176.094 -0.246 0.000 1.543 382 V CA 0.214 62.344 62.300 -0.284 0.000 1.028 382 V CB 0.140 31.759 31.823 -0.340 0.000 0.840 382 V HN 0.160 nan 8.190 nan 0.000 0.435 383 I N 1.840 122.260 120.570 -0.251 0.000 2.406 383 I HA 0.529 4.698 4.170 -0.000 0.000 0.290 383 I C 0.058 176.117 176.117 -0.096 0.000 0.999 383 I CA -0.689 60.509 61.300 -0.171 0.000 1.124 383 I CB 1.599 39.512 38.000 -0.145 0.000 1.289 383 I HN 0.198 nan 8.210 nan 0.000 0.441 384 R N 5.116 125.565 120.500 -0.086 0.000 2.235 384 R HA 0.418 4.758 4.340 -0.000 0.000 0.338 384 R C -1.166 175.098 176.300 -0.060 0.000 1.087 384 R CA -0.224 55.836 56.100 -0.067 0.000 0.948 384 R CB 0.314 30.571 30.300 -0.072 0.000 1.099 384 R HN 0.675 nan 8.270 nan 0.000 0.483 385 C N 5.909 125.176 119.300 -0.054 0.000 2.255 385 C HA 0.279 4.738 4.460 -0.000 0.000 0.326 385 C C -0.115 174.746 174.990 -0.215 0.000 1.258 385 C CA -1.006 57.892 59.018 -0.201 0.000 1.676 385 C CB -0.632 27.085 27.740 -0.038 0.000 2.314 385 C HN 0.708 nan 8.230 nan 0.000 0.509 386 F N 5.066 124.757 119.950 -0.432 0.000 2.421 386 F HA 0.713 5.240 4.527 -0.000 0.000 0.358 386 F C -0.305 175.325 175.800 -0.284 0.000 1.115 386 F CA -0.619 57.210 58.000 -0.285 0.000 1.160 386 F CB 0.134 38.995 39.000 -0.231 0.000 1.123 386 F HN 0.487 nan 8.300 nan 0.000 0.508 387 I N 6.831 126.942 120.570 -0.765 0.000 2.533 387 I HA 0.298 4.467 4.170 -0.000 0.000 0.290 387 I C -1.317 174.587 176.117 -0.356 0.000 1.056 387 I CA -0.705 60.363 61.300 -0.386 0.000 1.057 387 I CB 1.924 39.947 38.000 0.037 0.000 1.240 387 I HN 0.612 nan 8.210 nan 0.000 0.423 388 C N 7.807 126.990 119.300 -0.196 0.000 2.381 388 C HA 0.588 5.048 4.460 -0.000 0.000 0.328 388 C C -0.631 174.412 174.990 0.089 0.000 1.190 388 C CA -0.503 58.499 59.018 -0.027 0.000 1.369 388 C CB 0.253 28.007 27.740 0.022 0.000 2.029 388 C HN 0.689 nan 8.230 nan 0.000 0.448 389 L N 6.179 127.454 121.223 0.087 0.000 2.277 389 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 389 L C 0.239 177.066 176.870 -0.070 0.000 1.028 389 L CA 0.212 55.082 54.840 0.050 0.000 0.835 389 L CB 1.340 43.468 42.059 0.116 0.000 1.215 389 L HN 0.617 nan 8.230 nan 0.000 0.425 390 T N 2.481 116.987 114.554 -0.081 0.000 2.772 390 T HA 0.330 4.680 4.350 -0.000 0.000 0.288 390 T C -0.127 174.507 174.700 -0.110 0.000 0.994 390 T CA -0.511 61.526 62.100 -0.105 0.000 0.951 390 T CB 1.149 69.966 68.868 -0.085 0.000 0.933 390 T HN 0.332 nan 8.240 nan 0.000 0.447 391 R N 3.535 123.973 120.500 -0.103 0.000 2.202 391 R HA 0.340 4.680 4.340 -0.000 0.000 0.334 391 R C -0.186 176.078 176.300 -0.059 0.000 1.036 391 R CA -0.112 55.937 56.100 -0.086 0.000 0.878 391 R CB 0.077 30.337 30.300 -0.067 0.000 1.067 391 R HN 0.526 nan 8.270 nan 0.000 0.457 392 D N 1.214 121.583 120.400 -0.051 0.000 2.387 392 D HA 0.025 4.665 4.640 -0.000 0.000 0.264 392 D C 1.044 177.330 176.300 -0.023 0.000 1.216 392 D CA 0.623 54.603 54.000 -0.033 0.000 1.138 392 D CB 0.243 41.026 40.800 -0.028 0.000 1.176 392 D HN 0.560 nan 8.370 nan 0.000 0.522 393 S N -0.078 115.612 115.700 -0.017 0.000 2.368 393 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 393 S C 1.413 176.011 174.600 -0.003 0.000 1.030 393 S CA 1.949 60.144 58.200 -0.009 0.000 0.999 393 S CB -0.045 63.151 63.200 -0.007 0.000 0.844 393 S HN 0.410 nan 8.310 nan 0.000 0.459 394 N N -0.731 117.966 118.700 -0.004 0.000 2.354 394 N HA 0.304 5.044 4.740 -0.000 0.000 0.253 394 N C -0.306 175.206 175.510 0.004 0.000 1.096 394 N CA -0.090 52.964 53.050 0.007 0.000 0.820 394 N CB 0.166 38.661 38.487 0.013 0.000 1.610 394 N HN 0.313 nan 8.380 nan 0.000 0.501 395 L N 1.551 122.765 121.223 -0.016 0.000 2.379 395 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 395 L C -0.454 176.340 176.870 -0.126 0.000 1.084 395 L CA -1.088 53.725 54.840 -0.046 0.000 0.802 395 L CB 1.920 43.960 42.059 -0.032 0.000 1.175 395 L HN -0.173 nan 8.230 nan 0.000 0.448 396 V N 0.803 120.547 119.914 -0.284 0.000 2.394 396 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 396 V C 0.102 175.942 176.094 -0.424 0.000 1.031 396 V CA -0.519 61.526 62.300 -0.424 0.000 0.881 396 V CB 1.532 32.922 31.823 -0.721 0.000 0.982 396 V HN 0.758 nan 8.190 nan 0.000 0.451 397 T N 4.431 118.854 114.554 -0.219 0.000 2.744 397 T HA 0.432 4.782 4.350 -0.000 0.000 0.291 397 T C -0.111 174.567 174.700 -0.036 0.000 0.957 397 T CA -0.338 61.701 62.100 -0.102 0.000 1.002 397 T CB 1.288 70.132 68.868 -0.040 0.000 0.919 397 T HN 0.369 nan 8.240 nan 0.000 0.468 398 V N 5.110 125.072 119.914 0.080 0.000 2.385 398 V HA 0.320 4.440 4.120 -0.000 0.000 0.269 398 V C 0.502 176.759 176.094 0.270 0.000 1.043 398 V CA -0.790 61.665 62.300 0.259 0.000 0.906 398 V CB 0.578 32.691 31.823 0.484 0.000 0.995 398 V HN 0.823 nan 8.190 nan 0.000 0.467 399 N N 3.780 122.612 118.700 0.219 0.000 2.443 399 N HA 0.710 5.450 4.740 -0.000 0.000 0.269 399 N C -0.902 174.741 175.510 0.221 0.000 0.985 399 N CA -0.111 53.065 53.050 0.209 0.000 0.921 399 N CB 2.088 40.696 38.487 0.201 0.000 1.195 399 N HN 0.789 nan 8.380 nan 0.000 0.492 400 A N 1.987 124.935 122.820 0.214 0.000 2.515 400 A HA 0.717 5.036 4.320 -0.000 0.000 0.298 400 A C -1.060 176.520 177.584 -0.007 0.000 1.059 400 A CA -0.574 51.480 52.037 0.028 0.000 0.698 400 A CB 1.378 20.349 19.000 -0.048 0.000 1.289 400 A HN 0.664 nan 8.150 nan 0.000 0.404 401 S N -0.090 115.444 115.700 -0.277 0.000 2.556 401 S HA 0.904 5.373 4.470 -0.000 0.000 0.271 401 S C -1.185 173.045 174.600 -0.617 0.000 1.135 401 S CA -0.633 57.440 58.200 -0.213 0.000 0.858 401 S CB 1.081 64.263 63.200 -0.030 0.000 1.114 401 S HN 0.731 nan 8.310 nan 0.000 0.468 402 F N 0.023 119.949 119.950 -0.039 0.000 2.565 402 F HA 0.727 5.254 4.527 -0.000 0.000 0.313 402 F C -0.736 174.888 175.800 -0.292 0.000 1.091 402 F CA -0.961 56.925 58.000 -0.190 0.000 0.915 402 F CB 2.531 41.358 39.000 -0.288 0.000 1.208 402 F HN 0.487 nan 8.300 nan 0.000 0.453 403 V N 1.844 121.666 119.914 -0.153 0.000 2.488 403 V HA 0.581 4.701 4.120 -0.000 0.000 0.293 403 V C 0.191 176.157 176.094 -0.214 0.000 1.027 403 V CA -0.998 61.193 62.300 -0.182 0.000 0.862 403 V CB 1.461 33.232 31.823 -0.086 0.000 1.008 403 V HN 0.962 nan 8.190 nan 0.000 0.428 404 G N 3.531 112.169 108.800 -0.269 0.000 2.441 404 G HA2 0.502 4.462 3.960 -0.000 0.000 0.243 404 G HA3 0.502 4.462 3.960 -0.000 0.000 0.243 404 G C -0.417 174.518 174.900 0.059 0.000 1.281 404 G CA -0.028 45.064 45.100 -0.012 0.000 0.854 404 G HN 0.588 nan 8.290 nan 0.000 0.560 405 E N 0.181 120.419 120.200 0.064 0.000 2.359 405 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 405 E C 0.885 177.530 176.600 0.076 0.000 0.920 405 E CA 0.163 56.586 56.400 0.039 0.000 0.788 405 E CB 1.694 31.382 29.700 -0.020 0.000 1.279 405 E HN 0.955 nan 8.360 nan 0.000 0.438 406 G N 1.306 110.129 108.800 0.039 0.000 2.622 406 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.307 406 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.307 406 G C 0.946 175.866 174.900 0.033 0.000 1.226 406 G CA 0.629 45.748 45.100 0.032 0.000 0.997 406 G HN 0.701 nan 8.290 nan 0.000 0.551 407 G N -1.256 107.557 108.800 0.022 0.000 2.559 407 G HA2 0.140 4.100 3.960 -0.000 0.000 0.216 407 G HA3 0.140 4.100 3.960 -0.000 0.000 0.216 407 G C 1.210 175.972 174.900 -0.231 0.000 1.126 407 G CA 1.544 46.583 45.100 -0.102 0.000 0.778 407 G HN 0.627 nan 8.290 nan 0.000 0.543 408 Y N -0.903 119.386 120.300 -0.019 0.000 2.524 408 Y HA 0.320 4.870 4.550 -0.000 0.000 0.266 408 Y C 2.409 178.394 175.900 0.142 0.000 1.180 408 Y CA -0.474 57.655 58.100 0.048 0.000 1.244 408 Y CB 0.313 38.801 38.460 0.047 0.000 1.125 408 Y HN 0.069 nan 8.280 nan 0.000 0.524 409 R N 0.300 120.897 120.500 0.161 0.000 2.075 409 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 409 R C -0.086 176.308 176.300 0.156 0.000 1.126 409 R CA 1.067 57.252 56.100 0.142 0.000 0.963 409 R CB 0.169 30.511 30.300 0.069 0.000 0.858 409 R HN 0.029 nan 8.270 nan 0.000 0.435 410 I N 2.418 123.039 120.570 0.085 0.000 2.378 410 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 410 I C -0.155 175.959 176.117 -0.004 0.000 0.992 410 I CA -1.079 60.257 61.300 0.060 0.000 1.154 410 I CB 1.467 39.477 38.000 0.015 0.000 1.315 410 I HN -0.110 nan 8.210 nan 0.000 0.448 411 V N 3.269 123.179 119.914 -0.006 0.000 2.547 411 V HA 0.824 4.944 4.120 -0.000 0.000 0.299 411 V C 0.362 176.408 176.094 -0.081 0.000 1.040 411 V CA -0.578 61.637 62.300 -0.142 0.000 0.913 411 V CB 1.322 32.968 31.823 -0.294 0.000 0.992 411 V HN 0.849 nan 8.190 nan 0.000 0.449 412 S N 2.697 118.317 115.700 -0.134 0.000 2.722 412 S HA 0.632 5.102 4.470 -0.000 0.000 0.292 412 S C -1.916 172.666 174.600 -0.030 0.000 1.135 412 S CA -1.556 56.605 58.200 -0.066 0.000 1.003 412 S CB 1.543 64.694 63.200 -0.082 0.000 1.067 412 S HN 0.571 nan 8.310 nan 0.000 0.546 413 P HA -0.040 nan 4.420 nan 0.000 0.221 413 P C 1.276 178.599 177.300 0.039 0.000 1.145 413 P CA 1.364 64.501 63.100 0.063 0.000 0.795 413 P CB -0.359 31.367 31.700 0.043 0.000 0.775 414 T N -5.001 109.540 114.554 -0.022 0.000 3.148 414 T HA 0.023 4.373 4.350 -0.000 0.000 0.253 414 T C 0.850 175.491 174.700 -0.099 0.000 1.134 414 T CA -0.218 61.858 62.100 -0.040 0.000 1.051 414 T CB -0.701 68.138 68.868 -0.048 0.000 0.959 414 T HN -0.049 nan 8.240 nan 0.000 0.525 415 Q N 3.558 123.232 119.800 -0.210 0.000 2.274 415 Q HA 0.219 4.559 4.340 -0.000 0.000 0.280 415 Q C 0.071 175.899 176.000 -0.287 0.000 1.047 415 Q CA -0.250 55.293 55.803 -0.433 0.000 0.907 415 Q CB 0.406 28.521 28.738 -1.038 0.000 1.171 415 Q HN 0.549 nan 8.270 nan 0.000 0.381 416 S N 3.811 119.433 115.700 -0.129 0.000 2.576 416 S HA 0.179 4.649 4.470 -0.000 0.000 0.276 416 S C -0.177 174.528 174.600 0.174 0.000 1.339 416 S CA -0.783 57.441 58.200 0.041 0.000 1.039 416 S CB 0.553 63.792 63.200 0.066 0.000 0.902 416 S HN 0.713 nan 8.310 nan 0.000 0.516 417 Q N 1.288 121.239 119.800 0.251 0.000 2.421 417 Q HA 0.453 4.793 4.340 -0.000 0.000 0.255 417 Q C -0.566 175.636 176.000 0.337 0.000 1.013 417 Q CA -0.090 55.894 55.803 0.301 0.000 0.895 417 Q CB 0.089 28.933 28.738 0.178 0.000 1.271 417 Q HN 0.781 nan 8.270 nan 0.000 0.460 418 F N -2.697 117.418 119.950 0.275 0.000 2.654 418 F HA 0.614 5.141 4.527 -0.000 0.000 0.308 418 F C -1.062 174.882 175.800 0.240 0.000 1.108 418 F CA -1.162 56.964 58.000 0.209 0.000 0.957 418 F CB 1.457 40.563 39.000 0.176 0.000 1.309 418 F HN 0.275 nan 8.300 nan 0.000 0.446 419 S N 2.104 118.006 115.700 0.336 0.000 2.451 419 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 419 S C -0.709 174.102 174.600 0.353 0.000 1.116 419 S CA -0.713 57.623 58.200 0.227 0.000 1.093 419 S CB 1.119 64.383 63.200 0.106 0.000 1.017 419 S HN 0.583 nan 8.310 nan 0.000 0.482 420 L N 4.523 125.965 121.223 0.365 0.000 2.283 420 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 420 L C -0.708 176.307 176.870 0.242 0.000 1.033 420 L CA -0.290 54.758 54.840 0.347 0.000 0.848 420 L CB 0.395 42.731 42.059 0.462 0.000 1.226 420 L HN 0.501 nan 8.230 nan 0.000 0.429 421 I N 3.802 124.449 120.570 0.128 0.000 2.331 421 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 421 I C 0.101 176.212 176.117 -0.011 0.000 0.998 421 I CA -0.242 61.079 61.300 0.036 0.000 1.267 421 I CB 1.322 39.320 38.000 -0.004 0.000 1.386 421 I HN 0.519 nan 8.210 nan 0.000 0.476 422 M N 6.135 125.709 119.600 -0.043 0.000 2.144 422 M HA 0.363 4.843 4.480 -0.000 0.000 0.356 422 M C -0.455 175.686 176.300 -0.264 0.000 1.217 422 M CA -0.180 54.985 55.300 -0.225 0.000 1.087 422 M CB 0.830 33.306 32.600 -0.207 0.000 1.609 422 M HN 0.477 nan 8.290 nan 0.000 0.467 423 E N 2.779 122.745 120.200 -0.390 0.000 2.158 423 E HA 0.551 4.901 4.350 -0.000 0.000 0.271 423 E C -1.542 174.826 176.600 -0.386 0.000 0.911 423 E CA -0.374 55.884 56.400 -0.237 0.000 0.767 423 E CB 1.802 31.419 29.700 -0.139 0.000 1.120 423 E HN 0.408 nan 8.360 nan 0.000 0.405 424 F N 1.789 121.778 119.950 0.064 0.000 2.532 424 F HA 0.179 4.706 4.527 -0.000 0.000 0.321 424 F C 0.543 176.436 175.800 0.154 0.000 1.089 424 F CA -1.081 57.005 58.000 0.144 0.000 0.926 424 F CB 1.307 40.436 39.000 0.216 0.000 1.168 424 F HN 0.414 nan 8.300 nan 0.000 0.459 425 D N 0.730 121.337 120.400 0.345 0.000 2.414 425 D HA 0.020 4.660 4.640 -0.000 0.000 0.259 425 D C 1.029 177.438 176.300 0.181 0.000 1.269 425 D CA -0.388 53.731 54.000 0.197 0.000 1.028 425 D CB 0.344 41.260 40.800 0.192 0.000 1.093 425 D HN 0.577 nan 8.370 nan 0.000 0.545 426 Q N -0.533 119.171 119.800 -0.160 0.000 2.437 426 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 426 Q C 0.698 176.544 176.000 -0.257 0.000 0.972 426 Q CA 1.071 56.689 55.803 -0.309 0.000 0.903 426 Q CB -0.480 27.889 28.738 -0.616 0.000 0.967 426 Q HN 0.550 nan 8.270 nan 0.000 0.486 427 F N 0.311 120.431 119.950 0.284 0.000 2.664 427 F HA 0.470 4.997 4.527 -0.000 0.000 0.303 427 F C 1.360 177.339 175.800 0.299 0.000 1.092 427 F CA -0.029 58.120 58.000 0.247 0.000 1.305 427 F CB 0.496 39.600 39.000 0.173 0.000 1.054 427 F HN 0.195 nan 8.300 nan 0.000 0.565 428 G N 0.764 109.832 108.800 0.447 0.000 2.137 428 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.237 428 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.237 428 G C -0.032 175.273 174.900 0.676 0.000 1.002 428 G CA -0.449 44.886 45.100 0.392 0.000 0.702 428 G HN 0.399 nan 8.290 nan 0.000 0.515 429 Q N -0.624 119.606 119.800 0.716 0.000 2.290 429 Q HA 0.608 4.948 4.340 -0.000 0.000 0.259 429 Q C 0.159 176.506 176.000 0.580 0.000 0.941 429 Q CA -1.066 55.180 55.803 0.738 0.000 0.912 429 Q CB 2.146 31.212 28.738 0.547 0.000 1.244 429 Q HN 0.268 nan 8.270 nan 0.000 0.441 430 L N 3.077 124.569 121.223 0.449 0.000 2.499 430 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 430 L C -0.449 176.387 176.870 -0.055 0.000 1.195 430 L CA 1.168 55.915 54.840 -0.155 0.000 0.882 430 L CB 0.233 42.055 42.059 -0.395 0.000 1.133 430 L HN 0.659 nan 8.230 nan 0.000 0.483 431 M N 2.710 122.215 119.600 -0.159 0.000 2.245 431 M HA 0.216 4.696 4.480 -0.000 0.000 0.292 431 M C 1.257 177.485 176.300 -0.120 0.000 1.176 431 M CA -0.015 55.240 55.300 -0.075 0.000 1.035 431 M CB 1.312 33.876 32.600 -0.060 0.000 1.440 431 M HN 0.717 nan 8.290 nan 0.000 0.494 432 S N -2.109 113.541 115.700 -0.083 0.000 2.605 432 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 432 S C 1.075 175.587 174.600 -0.148 0.000 0.958 432 S CA 0.376 58.511 58.200 -0.107 0.000 0.919 432 S CB -0.783 62.375 63.200 -0.069 0.000 0.780 432 S HN 0.867 nan 8.310 nan 0.000 0.507 433 T N -2.377 112.095 114.554 -0.138 0.000 3.014 433 T HA 0.393 4.743 4.350 -0.000 0.000 0.250 433 T C 1.081 175.695 174.700 -0.143 0.000 1.060 433 T CA 0.240 62.262 62.100 -0.130 0.000 1.040 433 T CB -0.127 68.688 68.868 -0.089 0.000 0.971 433 T HN 0.391 nan 8.240 nan 0.000 0.497 434 G N 1.049 109.752 108.800 -0.161 0.000 2.588 434 G HA2 0.346 4.306 3.960 -0.000 0.000 0.281 434 G HA3 0.346 4.306 3.960 -0.000 0.000 0.281 434 G C 0.334 175.160 174.900 -0.124 0.000 1.236 434 G CA -0.682 44.338 45.100 -0.133 0.000 0.969 434 G HN 0.295 nan 8.290 nan 0.000 0.504 435 N N -1.297 117.383 118.700 -0.034 0.000 2.331 435 N HA 0.012 4.752 4.740 -0.000 0.000 0.180 435 N C 0.326 175.913 175.510 0.129 0.000 1.019 435 N CA 0.632 53.720 53.050 0.065 0.000 0.881 435 N CB 0.068 38.639 38.487 0.140 0.000 0.972 435 N HN 0.333 nan 8.380 nan 0.000 0.435 436 I N 1.116 121.709 120.570 0.039 0.000 2.362 436 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 436 I C -0.760 175.256 176.117 -0.169 0.000 0.994 436 I CA -0.858 60.439 61.300 -0.005 0.000 1.158 436 I CB 1.323 39.317 38.000 -0.010 0.000 1.315 436 I HN 0.160 nan 8.210 nan 0.000 0.451 437 N N 2.012 120.621 118.700 -0.152 0.000 2.972 437 N HA 0.241 4.980 4.740 -0.000 0.000 0.262 437 N C 0.186 175.615 175.510 -0.135 0.000 1.478 437 N CA -0.715 52.212 53.050 -0.206 0.000 0.841 437 N CB 0.915 39.280 38.487 -0.205 0.000 1.512 437 N HN 0.308 nan 8.380 nan 0.000 0.548 438 S N -2.342 113.298 115.700 -0.100 0.000 2.603 438 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 438 S C 1.175 175.804 174.600 0.047 0.000 0.972 438 S CA 0.859 59.063 58.200 0.007 0.000 0.935 438 S CB -1.406 61.819 63.200 0.042 0.000 0.769 438 S HN 0.808 nan 8.310 nan 0.000 0.536 439 T N -0.550 114.018 114.554 0.024 0.000 3.085 439 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 439 T C 0.878 175.635 174.700 0.095 0.000 1.127 439 T CA 0.622 62.756 62.100 0.058 0.000 1.103 439 T CB -0.684 68.211 68.868 0.045 0.000 0.921 439 T HN 0.582 nan 8.240 nan 0.000 0.510 440 T N -0.363 114.253 114.554 0.104 0.000 2.949 440 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 440 T C -0.222 174.561 174.700 0.140 0.000 1.034 440 T CA -0.780 61.385 62.100 0.108 0.000 1.018 440 T CB 1.137 70.064 68.868 0.099 0.000 1.135 440 T HN 0.032 nan 8.240 nan 0.000 0.532 441 T N 2.973 117.597 114.554 0.116 0.000 2.831 441 T HA 0.203 4.553 4.350 -0.000 0.000 0.291 441 T C -0.813 174.021 174.700 0.224 0.000 0.981 441 T CA 0.014 62.187 62.100 0.123 0.000 1.174 441 T CB -0.535 68.356 68.868 0.039 0.000 0.929 441 T HN 0.565 nan 8.240 nan 0.000 0.532 442 W N 2.234 123.536 121.300 0.004 0.000 3.800 442 W HA 0.479 5.138 4.660 -0.000 0.000 0.299 442 W C -0.486 176.053 176.519 0.033 0.000 1.231 442 W CA -0.588 56.757 57.345 0.000 0.000 1.232 442 W CB 1.482 30.952 29.460 0.017 0.000 1.291 442 W HN 0.979 nan 8.180 nan 0.000 0.514 443 G N 2.530 110.915 108.800 -0.691 0.000 2.335 443 G HA2 0.163 4.122 3.960 -0.000 0.000 0.291 443 G HA3 0.163 4.122 3.960 -0.000 0.000 0.291 443 G C -1.692 172.831 174.900 -0.629 0.000 1.261 443 G CA -0.930 43.824 45.100 -0.576 0.000 0.871 443 G HN 0.467 nan 8.290 nan 0.000 0.491 444 E N 0.249 120.237 120.200 -0.353 0.000 2.331 444 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 444 E C -0.163 176.370 176.600 -0.112 0.000 1.036 444 E CA -0.472 55.762 56.400 -0.276 0.000 0.864 444 E CB 0.797 30.508 29.700 0.018 0.000 1.035 444 E HN 0.429 nan 8.360 nan 0.000 0.408 445 K N 5.521 125.721 120.400 -0.335 0.000 2.262 445 K HA 0.293 4.613 4.320 -0.000 0.000 0.282 445 K C -2.399 174.066 176.600 -0.226 0.000 1.066 445 K CA -2.086 53.942 56.287 -0.432 0.000 0.901 445 K CB 0.872 32.636 32.500 -1.227 0.000 1.089 445 K HN 0.306 nan 8.250 nan 0.000 0.476 446 P HA 0.004 nan 4.420 nan 0.000 0.275 446 P C -1.140 176.152 177.300 -0.014 0.000 1.228 446 P CA -0.430 62.669 63.100 -0.002 0.000 0.786 446 P CB 0.388 32.114 31.700 0.044 0.000 0.927 447 W N 2.859 124.094 121.300 -0.108 0.000 2.322 447 W HA 0.343 5.003 4.660 -0.000 0.000 0.328 447 W C 1.194 177.674 176.519 -0.065 0.000 1.395 447 W CA 2.225 59.511 57.345 -0.099 0.000 1.267 447 W CB -0.076 29.337 29.460 -0.077 0.000 1.259 447 W HN 0.805 nan 8.180 nan 0.000 0.560 448 G N 3.353 111.824 108.800 -0.548 0.000 2.218 448 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 448 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 448 G C -0.418 174.347 174.900 -0.224 0.000 0.994 448 G CA 0.140 44.983 45.100 -0.428 0.000 0.637 448 G HN 1.035 nan 8.290 nan 0.000 0.505 449 N N -1.354 117.255 118.700 -0.153 0.000 2.853 449 N HA 0.548 5.287 4.740 -0.000 0.000 0.258 449 N C -0.293 175.218 175.510 0.002 0.000 1.444 449 N CA -0.841 52.172 53.050 -0.062 0.000 0.837 449 N CB 0.312 38.797 38.487 -0.004 0.000 1.489 449 N HN -0.142 nan 8.380 nan 0.000 0.529 450 N N -0.758 118.006 118.700 0.106 0.000 2.279 450 N HA 0.093 4.833 4.740 -0.000 0.000 0.226 450 N C -0.478 175.253 175.510 0.369 0.000 1.126 450 N CA 0.069 53.314 53.050 0.325 0.000 0.846 450 N CB -0.106 38.536 38.487 0.258 0.000 1.050 450 N HN 0.806 nan 8.380 nan 0.000 0.502 451 T N -2.110 112.589 114.554 0.242 0.000 2.828 451 T HA 0.394 4.743 4.350 -0.000 0.000 0.290 451 T C 0.384 175.267 174.700 0.304 0.000 1.019 451 T CA -0.485 61.733 62.100 0.197 0.000 1.031 451 T CB 1.566 70.506 68.868 0.121 0.000 1.001 451 T HN -0.205 nan 8.240 nan 0.000 0.531 452 V N 2.985 123.010 119.914 0.184 0.000 2.350 452 V HA 0.311 4.431 4.120 -0.000 0.000 0.285 452 V C -0.301 175.868 176.094 0.124 0.000 1.014 452 V CA -0.829 61.572 62.300 0.167 0.000 0.831 452 V CB 1.203 33.034 31.823 0.014 0.000 1.000 452 V HN 0.825 nan 8.190 nan 0.000 0.433 453 Q N 7.071 126.955 119.800 0.139 0.000 2.360 453 Q HA 0.304 4.644 4.340 -0.000 0.000 0.254 453 Q C -1.722 174.433 176.000 0.259 0.000 0.975 453 Q CA -2.001 53.903 55.803 0.168 0.000 0.912 453 Q CB 1.977 30.818 28.738 0.171 0.000 1.212 453 Q HN 0.458 nan 8.270 nan 0.000 0.452 454 P HA -0.048 nan 4.420 nan 0.000 0.235 454 P C 0.300 177.807 177.300 0.346 0.000 1.177 454 P CA 0.230 63.529 63.100 0.330 0.000 0.785 454 P CB 0.571 32.397 31.700 0.210 0.000 0.885 455 R N 1.801 122.418 120.500 0.194 0.000 2.399 455 R HA 0.161 4.501 4.340 -0.000 0.000 0.324 455 R C -2.123 174.017 176.300 -0.266 0.000 1.030 455 R CA -1.375 54.730 56.100 0.009 0.000 0.984 455 R CB -0.253 30.050 30.300 0.005 0.000 0.961 455 R HN 0.071 nan 8.270 nan 0.000 0.433 456 P HA 0.027 nan 4.420 nan 0.000 0.270 456 P C -0.952 175.726 177.300 -1.037 0.000 1.223 456 P CA -0.127 62.120 63.100 -1.423 0.000 0.785 456 P CB 1.144 32.390 31.700 -0.758 0.000 0.923 457 S N -0.733 114.121 115.700 -1.410 0.000 2.595 457 S HA 0.355 4.825 4.470 -0.000 0.000 0.281 457 S C 0.848 175.149 174.600 -0.498 0.000 1.117 457 S CA -0.459 57.312 58.200 -0.716 0.000 0.873 457 S CB 0.390 63.277 63.200 -0.521 0.000 1.108 457 S HN 0.642 nan 8.310 nan 0.000 0.477 458 H N 0.593 119.571 119.070 -0.154 0.000 2.457 458 H HA 0.020 4.576 4.556 -0.000 0.000 0.294 458 H C 1.754 177.133 175.328 0.083 0.000 1.064 458 H CA 1.978 58.014 56.048 -0.020 0.000 1.330 458 H CB -0.974 28.781 29.762 -0.012 0.000 1.395 458 H HN 0.566 nan 8.280 nan 0.000 0.541 459 T N -3.357 111.006 114.554 -0.319 0.000 3.007 459 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 459 T C 1.240 176.072 174.700 0.221 0.000 1.107 459 T CA 0.588 62.671 62.100 -0.028 0.000 1.118 459 T CB -0.449 68.348 68.868 -0.118 0.000 0.889 459 T HN 0.397 nan 8.240 nan 0.000 0.506 460 W N 2.183 123.467 121.300 -0.028 0.000 2.374 460 W HA 0.220 4.879 4.660 -0.000 0.000 0.288 460 W C 2.386 178.913 176.519 0.012 0.000 1.218 460 W CA -0.217 57.137 57.345 0.015 0.000 1.245 460 W CB -0.651 28.859 29.460 0.084 0.000 1.126 460 W HN 0.301 nan 8.180 nan 0.000 0.545 461 K N 0.513 121.079 120.400 0.276 0.000 2.152 461 K HA -0.174 4.145 4.320 -0.000 0.000 0.206 461 K C 1.823 178.430 176.600 0.011 0.000 1.048 461 K CA 1.203 57.572 56.287 0.136 0.000 0.933 461 K CB -0.445 32.177 32.500 0.203 0.000 0.721 461 K HN 0.141 nan 8.250 nan 0.000 0.447 462 L N 0.119 121.377 121.223 0.057 0.000 2.362 462 L HA -0.178 4.162 4.340 -0.000 0.000 0.219 462 L C 2.023 178.878 176.870 -0.025 0.000 1.134 462 L CA 0.381 55.234 54.840 0.021 0.000 0.807 462 L CB -0.253 41.832 42.059 0.042 0.000 0.927 462 L HN 0.312 nan 8.230 nan 0.000 0.447 463 C N -0.387 118.879 119.300 -0.056 0.000 2.576 463 C HA 0.125 4.585 4.460 -0.000 0.000 0.267 463 C C 1.305 176.232 174.990 -0.105 0.000 1.364 463 C CA -0.360 58.604 59.018 -0.090 0.000 1.723 463 C CB -0.829 26.840 27.740 -0.118 0.000 1.778 463 C HN 0.287 nan 8.230 nan 0.000 0.572 464 M N 2.253 121.712 119.600 -0.235 0.000 2.342 464 M HA 0.306 4.786 4.480 -0.000 0.000 0.332 464 M C -2.423 173.739 176.300 -0.230 0.000 1.166 464 M CA -2.899 52.090 55.300 -0.518 0.000 1.086 464 M CB 0.209 32.044 32.600 -1.274 0.000 1.541 464 M HN -0.167 nan 8.290 nan 0.000 0.462 465 P HA -0.011 nan 4.420 nan 0.000 0.270 465 P C -0.269 177.140 177.300 0.182 0.000 1.242 465 P CA -0.143 62.839 63.100 -0.198 0.000 0.768 465 P CB -0.028 31.230 31.700 -0.735 0.000 0.820 466 N N 4.112 123.010 118.700 0.330 0.000 2.236 466 N HA -0.145 4.595 4.740 -0.000 0.000 0.274 466 N C 1.610 177.280 175.510 0.267 0.000 1.339 466 N CA 0.334 53.533 53.050 0.249 0.000 0.845 466 N CB 0.561 39.134 38.487 0.144 0.000 1.091 466 N HN 0.433 nan 8.380 nan 0.000 0.489 467 R N 3.111 123.772 120.500 0.268 0.000 2.148 467 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 467 R C 1.401 177.743 176.300 0.072 0.000 1.088 467 R CA 0.994 57.208 56.100 0.189 0.000 0.985 467 R CB -0.093 30.279 30.300 0.122 0.000 0.880 467 R HN 0.601 nan 8.270 nan 0.000 0.451 468 E N 0.920 121.141 120.200 0.034 0.000 2.076 468 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 468 E C 1.987 178.532 176.600 -0.091 0.000 0.979 468 E CA 0.936 57.324 56.400 -0.020 0.000 0.807 468 E CB 0.265 29.956 29.700 -0.015 0.000 0.761 468 E HN 0.194 nan 8.360 nan 0.000 0.454 469 V N 0.397 120.202 119.914 -0.181 0.000 2.343 469 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 469 V C 0.795 176.559 176.094 -0.551 0.000 1.051 469 V CA 1.492 63.534 62.300 -0.430 0.000 1.036 469 V CB -0.384 31.039 31.823 -0.667 0.000 0.654 469 V HN 0.290 nan 8.190 nan 0.000 0.451 470 Y N 0.102 120.407 120.300 0.009 0.000 2.813 470 Y HA 0.281 4.831 4.550 -0.000 0.000 0.378 470 Y C 1.811 177.700 175.900 -0.017 0.000 1.023 470 Y CA -0.172 57.919 58.100 -0.015 0.000 1.567 470 Y CB -0.195 38.238 38.460 -0.045 0.000 1.492 470 Y HN 0.211 nan 8.280 nan 0.000 0.533 471 S N -1.861 113.865 115.700 0.044 0.000 2.461 471 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 471 S C 0.941 175.551 174.600 0.018 0.000 1.005 471 S CA 0.579 58.791 58.200 0.020 0.000 0.942 471 S CB -0.416 62.779 63.200 -0.007 0.000 0.776 471 S HN 0.406 nan 8.310 nan 0.000 0.514 472 T N -0.014 114.557 114.554 0.029 0.000 2.918 472 T HA 0.669 5.018 4.350 -0.000 0.000 0.286 472 T C -3.307 171.422 174.700 0.049 0.000 1.026 472 T CA -2.447 59.668 62.100 0.025 0.000 1.031 472 T CB 1.110 69.986 68.868 0.013 0.000 1.046 472 T HN -0.103 nan 8.240 nan 0.000 0.479 473 P HA 0.432 nan 4.420 nan 0.000 0.266 473 P C -0.920 176.391 177.300 0.019 0.000 1.195 473 P CA -0.223 62.876 63.100 -0.001 0.000 0.768 473 P CB 0.285 31.964 31.700 -0.035 0.000 0.838 474 A N 1.945 124.763 122.820 -0.002 0.000 2.350 474 A HA 0.895 5.214 4.320 -0.000 0.000 0.318 474 A C -0.876 176.656 177.584 -0.087 0.000 1.132 474 A CA -0.396 51.648 52.037 0.012 0.000 0.811 474 A CB 1.529 20.603 19.000 0.123 0.000 1.313 474 A HN 0.562 nan 8.150 nan 0.000 0.454 475 A N -0.214 122.571 122.820 -0.058 0.000 2.587 475 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 475 A C -0.714 176.847 177.584 -0.039 0.000 1.087 475 A CA -0.445 51.535 52.037 -0.096 0.000 0.692 475 A CB 1.405 20.353 19.000 -0.086 0.000 1.291 475 A HN 1.009 nan 8.150 nan 0.000 0.407 476 T N 1.698 116.225 114.554 -0.046 0.000 2.965 476 T HA 0.427 4.777 4.350 -0.000 0.000 0.306 476 T C -0.737 174.018 174.700 0.091 0.000 0.991 476 T CA 0.026 62.171 62.100 0.075 0.000 1.001 476 T CB 0.723 69.732 68.868 0.235 0.000 0.984 476 T HN 0.645 nan 8.240 nan 0.000 0.446 477 I N 2.971 123.583 120.570 0.070 0.000 2.342 477 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 477 I C -0.277 175.904 176.117 0.108 0.000 1.010 477 I CA 0.306 61.645 61.300 0.066 0.000 1.308 477 I CB 0.519 38.523 38.000 0.007 0.000 1.400 477 I HN 0.504 nan 8.210 nan 0.000 0.488 478 S N 6.660 122.447 115.700 0.145 0.000 2.568 478 S HA 0.482 4.952 4.470 -0.000 0.000 0.293 478 S C -0.540 174.091 174.600 0.052 0.000 1.089 478 S CA -0.757 57.498 58.200 0.091 0.000 0.945 478 S CB 1.786 65.026 63.200 0.068 0.000 1.077 478 S HN 0.681 nan 8.310 nan 0.000 0.485 479 R N 0.433 120.948 120.500 0.025 0.000 2.585 479 R HA 0.132 4.472 4.340 -0.000 0.000 0.275 479 R C -0.839 175.483 176.300 0.037 0.000 1.018 479 R CA 0.331 56.442 56.100 0.019 0.000 1.072 479 R CB -0.014 30.293 30.300 0.012 0.000 0.953 479 R HN 0.623 nan 8.270 nan 0.000 0.419 480 C N 5.501 124.830 119.300 0.049 0.000 2.653 480 C HA 0.482 4.942 4.460 -0.000 0.000 0.291 480 C C 0.572 175.620 174.990 0.097 0.000 1.064 480 C CA -0.367 58.712 59.018 0.102 0.000 1.469 480 C CB -0.344 27.488 27.740 0.153 0.000 1.861 480 C HN 0.988 nan 8.230 nan 0.000 0.434 481 G N 5.053 113.905 108.800 0.087 0.000 2.432 481 G HA2 0.422 4.382 3.960 -0.000 0.000 0.239 481 G HA3 0.422 4.382 3.960 -0.000 0.000 0.239 481 G C -0.612 174.361 174.900 0.123 0.000 1.291 481 G CA -0.055 45.095 45.100 0.083 0.000 0.863 481 G HN 0.827 nan 8.290 nan 0.000 0.560 482 L N 1.777 123.072 121.223 0.120 0.000 2.346 482 L HA 0.293 4.633 4.340 -0.000 0.000 0.276 482 L C 0.297 177.237 176.870 0.117 0.000 1.006 482 L CA -0.781 54.154 54.840 0.159 0.000 0.817 482 L CB 1.895 44.072 42.059 0.196 0.000 1.272 482 L HN 0.634 nan 8.230 nan 0.000 0.421 483 D N 1.171 121.639 120.400 0.113 0.000 2.701 483 D HA -0.187 4.452 4.640 -0.000 0.000 0.235 483 D C 1.111 177.446 176.300 0.058 0.000 1.155 483 D CA 1.006 55.054 54.000 0.080 0.000 0.649 483 D CB -0.190 40.659 40.800 0.081 0.000 1.050 483 D HN 0.602 nan 8.370 nan 0.000 0.425 484 S N -0.973 114.760 115.700 0.055 0.000 2.402 484 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 484 S C 2.113 176.730 174.600 0.030 0.000 1.021 484 S CA 0.985 59.211 58.200 0.042 0.000 0.974 484 S CB 0.042 63.266 63.200 0.041 0.000 0.800 484 S HN 0.546 nan 8.310 nan 0.000 0.484 485 I N 1.692 122.278 120.570 0.025 0.000 2.202 485 I HA -0.175 3.994 4.170 -0.000 0.000 0.242 485 I C 2.707 178.834 176.117 0.017 0.000 1.091 485 I CA 1.185 62.495 61.300 0.017 0.000 1.368 485 I CB -0.472 37.534 38.000 0.010 0.000 1.058 485 I HN 0.263 nan 8.210 nan 0.000 0.410 486 A N 0.526 123.358 122.820 0.021 0.000 1.930 486 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 486 A C 2.217 179.814 177.584 0.022 0.000 1.175 486 A CA 1.829 53.878 52.037 0.020 0.000 0.627 486 A CB -0.875 18.139 19.000 0.024 0.000 0.815 486 A HN 0.381 nan 8.150 nan 0.000 0.443 487 V N -3.478 116.452 119.914 0.027 0.000 3.623 487 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 487 V C 0.510 176.617 176.094 0.022 0.000 1.248 487 V CA 0.834 63.150 62.300 0.026 0.000 1.156 487 V CB -0.697 31.146 31.823 0.033 0.000 0.870 487 V HN 0.482 nan 8.190 nan 0.000 0.453 488 D N 1.454 121.866 120.400 0.020 0.000 2.689 488 D HA -0.134 4.506 4.640 -0.000 0.000 0.237 488 D C 1.259 177.569 176.300 0.017 0.000 1.148 488 D CA 1.421 55.430 54.000 0.016 0.000 0.656 488 D CB -1.476 39.332 40.800 0.013 0.000 1.050 488 D HN 1.483 nan 8.370 nan 0.000 0.426 489 G N -1.004 107.809 108.800 0.021 0.000 2.283 489 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.280 489 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.280 489 G C 0.563 175.475 174.900 0.020 0.000 1.029 489 G CA 0.719 45.832 45.100 0.022 0.000 0.840 489 G HN 1.452 nan 8.290 nan 0.000 0.505 490 A N 0.043 122.876 122.820 0.021 0.000 2.548 490 A HA 0.536 4.856 4.320 -0.000 0.000 0.247 490 A C 0.097 177.693 177.584 0.020 0.000 1.067 490 A CA 0.088 52.136 52.037 0.020 0.000 0.757 490 A CB 0.377 19.390 19.000 0.021 0.000 0.996 490 A HN 0.205 nan 8.150 nan 0.000 0.504 491 P HA -0.154 nan 4.420 nan 0.000 0.217 491 P C 1.141 178.450 177.300 0.016 0.000 1.148 491 P CA 1.901 65.010 63.100 0.015 0.000 0.828 491 P CB 0.109 31.817 31.700 0.012 0.000 0.783 492 S N -1.951 113.759 115.700 0.017 0.000 2.679 492 S HA 0.194 4.664 4.470 -0.000 0.000 0.233 492 S C 1.065 175.680 174.600 0.026 0.000 0.951 492 S CA -0.314 57.897 58.200 0.019 0.000 0.973 492 S CB -0.468 62.743 63.200 0.018 0.000 0.778 492 S HN -0.026 nan 8.310 nan 0.000 0.477 493 R N 0.999 121.516 120.500 0.029 0.000 2.613 493 R HA 0.400 4.740 4.340 -0.000 0.000 0.361 493 R C -0.540 175.784 176.300 0.041 0.000 1.072 493 R CA -0.077 56.048 56.100 0.040 0.000 1.089 493 R CB 0.380 30.706 30.300 0.045 0.000 1.343 493 R HN 0.289 nan 8.270 nan 0.000 0.571 494 S N 1.282 116.997 115.700 0.024 0.000 2.509 494 S HA 0.580 5.050 4.470 -0.000 0.000 0.297 494 S C 0.601 175.183 174.600 -0.030 0.000 1.118 494 S CA -0.747 57.461 58.200 0.014 0.000 1.074 494 S CB 1.777 64.985 63.200 0.013 0.000 1.038 494 S HN 0.294 nan 8.310 nan 0.000 0.498 495 I N -0.724 119.805 120.570 -0.068 0.000 3.709 495 I HA 0.711 4.881 4.170 -0.000 0.000 0.274 495 I C -0.996 175.056 176.117 -0.108 0.000 1.240 495 I CA -0.978 60.212 61.300 -0.184 0.000 1.076 495 I CB 1.041 38.738 38.000 -0.505 0.000 1.389 495 I HN 0.264 nan 8.210 nan 0.000 0.529 496 D N 0.703 121.014 120.400 -0.148 0.000 2.342 496 D HA 0.389 5.029 4.640 -0.000 0.000 0.243 496 D C -1.562 174.674 176.300 -0.105 0.000 1.019 496 D CA -0.086 53.865 54.000 -0.081 0.000 0.864 496 D CB 2.297 43.053 40.800 -0.075 0.000 1.315 496 D HN 0.626 nan 8.370 nan 0.000 0.468 497 C N 2.792 122.057 119.300 -0.057 0.000 2.340 497 C HA 0.627 5.086 4.460 -0.000 0.000 0.323 497 C C -0.306 174.645 174.990 -0.066 0.000 1.260 497 C CA -0.653 58.250 59.018 -0.191 0.000 1.464 497 C CB -0.219 27.455 27.740 -0.109 0.000 2.156 497 C HN 0.635 nan 8.230 nan 0.000 0.476 498 M N 6.283 125.753 119.600 -0.216 0.000 2.129 498 M HA 0.491 4.971 4.480 -0.000 0.000 0.348 498 M C -0.914 175.156 176.300 -0.383 0.000 1.116 498 M CA -0.647 54.536 55.300 -0.194 0.000 1.022 498 M CB 0.986 33.485 32.600 -0.168 0.000 1.599 498 M HN 0.750 nan 8.290 nan 0.000 0.449 499 L N 7.232 128.094 121.223 -0.601 0.000 2.313 499 L HA 0.479 4.819 4.340 -0.000 0.000 0.282 499 L C -1.165 175.399 176.870 -0.509 0.000 1.092 499 L CA 0.336 54.665 54.840 -0.851 0.000 0.831 499 L CB 0.417 41.627 42.059 -1.416 0.000 1.159 499 L HN 0.634 nan 8.230 nan 0.000 0.442 500 I N 6.391 126.692 120.570 -0.449 0.000 2.354 500 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 500 I C -0.459 175.443 176.117 -0.357 0.000 0.989 500 I CA -0.460 60.650 61.300 -0.317 0.000 1.188 500 I CB 1.401 39.267 38.000 -0.223 0.000 1.342 500 I HN 0.468 nan 8.210 nan 0.000 0.457 501 I N 6.582 126.946 120.570 -0.344 0.000 2.330 501 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 501 I C 0.034 175.984 176.117 -0.278 0.000 1.001 501 I CA -0.250 60.786 61.300 -0.440 0.000 1.193 501 I CB 0.766 38.332 38.000 -0.723 0.000 1.345 501 I HN 0.625 nan 8.210 nan 0.000 0.461 502 N N 3.213 121.791 118.700 -0.203 0.000 2.776 502 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 502 N C 0.053 175.523 175.510 -0.065 0.000 1.112 502 N CA 0.698 53.697 53.050 -0.085 0.000 0.733 502 N CB -0.981 37.494 38.487 -0.019 0.000 1.097 502 N HN 0.614 nan 8.380 nan 0.000 0.558 503 K N 1.391 121.740 120.400 -0.085 0.000 2.412 503 K HA 0.156 4.476 4.320 -0.000 0.000 0.284 503 K C -2.253 174.316 176.600 -0.051 0.000 1.046 503 K CA -1.000 55.248 56.287 -0.064 0.000 0.999 503 K CB 0.571 33.026 32.500 -0.074 0.000 0.941 503 K HN -0.076 nan 8.250 nan 0.000 0.474 504 P HA 0.036 nan 4.420 nan 0.000 0.266 504 P C -1.493 175.784 177.300 -0.037 0.000 1.195 504 P CA 0.046 63.121 63.100 -0.041 0.000 0.768 504 P CB 0.695 32.372 31.700 -0.038 0.000 0.838 505 K N 2.197 122.575 120.400 -0.037 0.000 2.589 505 K HA 0.523 4.843 4.320 -0.000 0.000 0.253 505 K C 0.497 177.075 176.600 -0.036 0.000 0.974 505 K CA 0.211 56.477 56.287 -0.034 0.000 0.835 505 K CB 0.817 33.297 32.500 -0.035 0.000 1.272 505 K HN 0.586 nan 8.250 nan 0.000 0.444 506 G N 1.956 110.737 108.800 -0.032 0.000 2.660 506 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.321 506 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.321 506 G C 0.459 175.339 174.900 -0.034 0.000 1.246 506 G CA 0.979 46.060 45.100 -0.032 0.000 1.000 506 G HN 1.407 nan 8.290 nan 0.000 0.550 507 V N -1.853 118.041 119.914 -0.034 0.000 3.176 507 V HA 0.779 4.899 4.120 -0.000 0.000 0.332 507 V C 1.212 177.282 176.094 -0.041 0.000 1.414 507 V CA 0.757 63.035 62.300 -0.037 0.000 1.133 507 V CB -0.182 31.625 31.823 -0.027 0.000 1.088 507 V HN 2.185 nan 8.190 nan 0.000 0.473 508 A N 0.798 123.596 122.820 -0.038 0.000 2.531 508 A HA 0.388 4.707 4.320 -0.000 0.000 0.236 508 A C 1.345 178.882 177.584 -0.078 0.000 1.062 508 A CA 1.114 53.135 52.037 -0.027 0.000 0.760 508 A CB 0.138 19.134 19.000 -0.008 0.000 0.995 508 A HN 0.487 nan 8.150 nan 0.000 0.501 509 T N 0.917 115.401 114.554 -0.116 0.000 2.976 509 T HA 0.156 4.506 4.350 -0.000 0.000 0.257 509 T C -0.312 174.076 174.700 -0.519 0.000 1.051 509 T CA 1.393 63.281 62.100 -0.354 0.000 1.141 509 T CB -0.201 68.382 68.868 -0.474 0.000 0.881 509 T HN 0.567 nan 8.240 nan 0.000 0.461 510 Y N 1.127 121.461 120.300 0.057 0.000 2.499 510 Y HA 0.554 5.104 4.550 -0.000 0.000 0.347 510 Y C 0.182 176.152 175.900 0.116 0.000 0.987 510 Y CA -1.528 56.604 58.100 0.053 0.000 1.044 510 Y CB 1.802 40.282 38.460 0.033 0.000 1.245 510 Y HN -0.081 nan 8.280 nan 0.000 0.461 511 T N 0.531 115.195 114.554 0.183 0.000 2.912 511 T HA 0.804 5.154 4.350 -0.000 0.000 0.299 511 T C -1.415 173.279 174.700 -0.010 0.000 1.052 511 T CA -0.843 61.322 62.100 0.108 0.000 0.996 511 T CB 1.151 70.020 68.868 0.001 0.000 1.070 511 T HN 0.547 nan 8.240 nan 0.000 0.465 512 L N 2.322 123.542 121.223 -0.005 0.000 2.349 512 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 512 L C -0.346 176.357 176.870 -0.279 0.000 0.996 512 L CA -0.796 53.919 54.840 -0.209 0.000 0.825 512 L CB 2.366 44.333 42.059 -0.155 0.000 1.243 512 L HN 0.819 nan 8.230 nan 0.000 0.412 513 T N 2.617 116.932 114.554 -0.398 0.000 2.786 513 T HA 0.515 4.864 4.350 -0.000 0.000 0.283 513 T C -0.530 173.848 174.700 -0.536 0.000 0.992 513 T CA -0.303 61.608 62.100 -0.316 0.000 0.954 513 T CB 0.647 69.398 68.868 -0.194 0.000 0.934 513 T HN 0.077 nan 8.240 nan 0.000 0.440 514 F N 2.788 122.641 119.950 -0.162 0.000 2.371 514 F HA 0.468 4.995 4.527 -0.000 0.000 0.363 514 F C 0.908 176.426 175.800 -0.470 0.000 1.122 514 F CA -0.912 56.866 58.000 -0.369 0.000 1.129 514 F CB 0.737 39.569 39.000 -0.279 0.000 1.173 514 F HN 0.245 nan 8.300 nan 0.000 0.489 515 R N 3.953 124.190 120.500 -0.438 0.000 2.343 515 R HA 0.512 4.852 4.340 -0.000 0.000 0.320 515 R C -1.591 174.354 176.300 -0.591 0.000 0.956 515 R CA -0.559 55.320 56.100 -0.368 0.000 0.836 515 R CB 0.607 30.782 30.300 -0.210 0.000 1.151 515 R HN 0.419 nan 8.270 nan 0.000 0.450 516 F N 5.586 125.301 119.950 -0.392 0.000 2.410 516 F HA 0.435 4.962 4.527 -0.000 0.000 0.349 516 F C -0.060 175.572 175.800 -0.279 0.000 1.117 516 F CA -0.418 57.340 58.000 -0.404 0.000 1.104 516 F CB 1.035 39.690 39.000 -0.575 0.000 1.122 516 F HN 0.208 nan 8.300 nan 0.000 0.483 517 L N 2.689 123.800 121.223 -0.187 0.000 2.376 517 L HA 0.444 4.784 4.340 -0.000 0.000 0.258 517 L C -0.512 176.234 176.870 -0.206 0.000 1.013 517 L CA -1.234 53.540 54.840 -0.110 0.000 0.822 517 L CB 1.908 43.913 42.059 -0.089 0.000 1.388 517 L HN 0.532 nan 8.230 nan 0.000 0.413 518 N N 1.009 119.680 118.700 -0.048 0.000 2.738 518 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 518 N C 0.332 175.797 175.510 -0.075 0.000 1.047 518 N CA 0.751 53.780 53.050 -0.034 0.000 0.707 518 N CB -1.269 37.188 38.487 -0.051 0.000 0.937 518 N HN 0.531 nan 8.380 nan 0.000 0.545 519 F N 1.064 121.009 119.950 -0.008 0.000 2.365 519 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 519 F C 2.142 177.932 175.800 -0.015 0.000 1.090 519 F CA 1.224 59.210 58.000 -0.024 0.000 1.408 519 F CB -0.112 38.862 39.000 -0.044 0.000 1.060 519 F HN 0.290 nan 8.300 nan 0.000 0.534 520 N N 0.957 119.754 118.700 0.162 0.000 2.573 520 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 520 N C 1.311 176.854 175.510 0.055 0.000 1.107 520 N CA 0.781 53.885 53.050 0.091 0.000 0.918 520 N CB -0.752 37.776 38.487 0.068 0.000 0.966 520 N HN 0.265 nan 8.380 nan 0.000 0.448 521 R N -0.213 120.310 120.500 0.039 0.000 2.189 521 R HA 0.162 4.502 4.340 -0.000 0.000 0.218 521 R C 0.301 176.617 176.300 0.026 0.000 1.074 521 R CA 0.144 56.255 56.100 0.019 0.000 0.991 521 R CB -0.135 30.161 30.300 -0.006 0.000 0.883 521 R HN 0.260 nan 8.270 nan 0.000 0.457 522 L N 1.154 122.404 121.223 0.045 0.000 2.426 522 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 522 L C 1.593 178.487 176.870 0.041 0.000 1.169 522 L CA -0.162 54.708 54.840 0.050 0.000 0.836 522 L CB 1.309 43.416 42.059 0.081 0.000 1.112 522 L HN 0.127 nan 8.230 nan 0.000 0.465 523 S N 0.420 116.140 115.700 0.033 0.000 2.461 523 S HA 0.224 4.694 4.470 -0.000 0.000 0.228 523 S C 0.707 175.321 174.600 0.023 0.000 1.005 523 S CA 0.228 58.444 58.200 0.025 0.000 0.942 523 S CB 0.160 63.373 63.200 0.022 0.000 0.776 523 S HN 0.908 nan 8.310 nan 0.000 0.514 524 G N -0.402 108.415 108.800 0.028 0.000 2.427 524 G HA2 0.488 4.448 3.960 -0.000 0.000 0.306 524 G HA3 0.488 4.448 3.960 -0.000 0.000 0.306 524 G C -0.401 174.515 174.900 0.026 0.000 1.280 524 G CA -0.475 44.638 45.100 0.021 0.000 0.837 524 G HN 0.499 nan 8.290 nan 0.000 0.482 525 G N -0.357 108.452 108.800 0.015 0.000 2.265 525 G HA2 0.473 4.433 3.960 -0.000 0.000 0.240 525 G HA3 0.473 4.433 3.960 -0.000 0.000 0.240 525 G C -0.154 174.767 174.900 0.034 0.000 1.270 525 G CA 1.003 46.112 45.100 0.014 0.000 0.901 525 G HN 0.778 nan 8.290 nan 0.000 0.507 526 T N 2.513 117.098 114.554 0.052 0.000 2.916 526 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 526 T C -0.209 174.559 174.700 0.114 0.000 1.031 526 T CA -0.619 61.528 62.100 0.080 0.000 0.993 526 T CB 1.909 70.834 68.868 0.095 0.000 1.045 526 T HN 0.471 nan 8.240 nan 0.000 0.454 527 L N 3.505 124.798 121.223 0.117 0.000 2.559 527 L HA 0.245 4.585 4.340 -0.000 0.000 0.274 527 L C -0.064 176.962 176.870 0.260 0.000 1.205 527 L CA -0.040 54.891 54.840 0.152 0.000 0.907 527 L CB -0.249 41.875 42.059 0.108 0.000 1.153 527 L HN 0.642 nan 8.230 nan 0.000 0.490 528 F N 6.236 126.244 119.950 0.097 0.000 2.659 528 F HA 0.222 4.749 4.527 -0.000 0.000 0.360 528 F C 0.303 176.170 175.800 0.111 0.000 1.218 528 F CA -0.381 57.697 58.000 0.131 0.000 1.317 528 F CB -0.803 38.293 39.000 0.159 0.000 1.697 528 F HN 0.444 nan 8.300 nan 0.000 0.637 529 K N 3.294 123.833 120.400 0.232 0.000 2.478 529 K HA 0.172 4.492 4.320 -0.000 0.000 0.236 529 K C 0.082 176.758 176.600 0.127 0.000 1.021 529 K CA -0.216 56.127 56.287 0.095 0.000 1.010 529 K CB 0.627 33.175 32.500 0.079 0.000 1.331 529 K HN 0.483 nan 8.250 nan 0.000 0.470 530 T N 0.223 114.851 114.554 0.122 0.000 2.813 530 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 530 T C 0.373 175.161 174.700 0.147 0.000 1.036 530 T CA -0.476 61.747 62.100 0.205 0.000 1.044 530 T CB 0.799 69.871 68.868 0.341 0.000 0.993 530 T HN 0.319 nan 8.240 nan 0.000 0.535 531 D N 0.523 121.011 120.400 0.148 0.000 2.354 531 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 531 D C 0.006 176.371 176.300 0.109 0.000 1.250 531 D CA -0.423 53.637 54.000 0.100 0.000 0.911 531 D CB 0.407 41.256 40.800 0.083 0.000 1.163 531 D HN 0.443 nan 8.370 nan 0.000 0.456 532 V N 1.919 121.871 119.914 0.062 0.000 2.470 532 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 532 V C 0.340 176.464 176.094 0.051 0.000 1.040 532 V CA -0.110 62.227 62.300 0.062 0.000 1.008 532 V CB -0.055 31.785 31.823 0.028 0.000 0.990 532 V HN 0.210 nan 8.190 nan 0.000 0.477 533 L N 5.094 126.364 121.223 0.077 0.000 2.317 533 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 533 L C 0.088 176.891 176.870 -0.112 0.000 1.024 533 L CA -0.260 54.562 54.840 -0.030 0.000 0.810 533 L CB 2.022 44.162 42.059 0.135 0.000 1.240 533 L HN 0.551 nan 8.230 nan 0.000 0.427 534 T N 1.997 116.345 114.554 -0.344 0.000 2.841 534 T HA 0.733 5.083 4.350 -0.000 0.000 0.283 534 T C -0.836 173.546 174.700 -0.531 0.000 1.000 534 T CA -0.408 61.538 62.100 -0.256 0.000 0.977 534 T CB 1.334 70.140 68.868 -0.104 0.000 0.979 534 T HN 0.153 nan 8.240 nan 0.000 0.446 535 F N 0.292 120.304 119.950 0.104 0.000 2.629 535 F HA 0.723 5.250 4.527 -0.000 0.000 0.316 535 F C 0.333 176.152 175.800 0.032 0.000 1.081 535 F CA -0.864 57.186 58.000 0.083 0.000 0.954 535 F CB 2.460 41.529 39.000 0.114 0.000 1.337 535 F HN 0.369 nan 8.300 nan 0.000 0.474 536 T N 0.837 115.530 114.554 0.233 0.000 2.909 536 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 536 T C -1.821 172.973 174.700 0.156 0.000 1.073 536 T CA -0.782 61.364 62.100 0.075 0.000 0.999 536 T CB 1.844 70.743 68.868 0.053 0.000 1.098 536 T HN 0.552 nan 8.240 nan 0.000 0.477 537 Y N -1.170 119.172 120.300 0.070 0.000 2.638 537 Y HA 0.744 5.294 4.550 -0.000 0.000 0.335 537 Y C -1.112 174.889 175.900 0.168 0.000 1.155 537 Y CA -1.637 56.526 58.100 0.104 0.000 1.046 537 Y CB 0.164 38.530 38.460 -0.158 0.000 1.303 537 Y HN 0.357 nan 8.280 nan 0.000 0.460 538 V N 2.729 122.981 119.914 0.565 0.000 2.572 538 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 538 V C 0.959 177.297 176.094 0.406 0.000 1.039 538 V CA 0.423 62.927 62.300 0.341 0.000 1.055 538 V CB 0.525 32.467 31.823 0.198 0.000 0.969 538 V HN 1.054 nan 8.190 nan 0.000 0.482 539 G N 2.896 111.814 108.800 0.196 0.000 2.507 539 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 539 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 539 G C -0.231 174.740 174.900 0.117 0.000 1.189 539 G CA -0.271 44.920 45.100 0.153 0.000 0.859 539 G HN 0.740 nan 8.290 nan 0.000 0.542 540 E N 0.190 120.429 120.200 0.065 0.000 2.390 540 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 540 E C 0.271 176.906 176.600 0.060 0.000 1.076 540 E CA -0.330 56.102 56.400 0.052 0.000 0.905 540 E CB 0.381 30.059 29.700 -0.036 0.000 0.984 540 E HN 0.383 nan 8.360 nan 0.000 0.427 541 N N 2.936 121.680 118.700 0.074 0.000 2.518 541 N HA 0.055 4.795 4.740 -0.000 0.000 0.283 541 N C -0.083 175.479 175.510 0.087 0.000 1.119 541 N CA -0.384 52.707 53.050 0.070 0.000 0.983 541 N CB 1.026 39.549 38.487 0.060 0.000 1.139 541 N HN 0.508 nan 8.380 nan 0.000 0.465 542 Q N 0.000 119.854 119.800 0.090 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 542 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481