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 2j2j_1_B 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 0.000 177.582 177.584 -0.003 0.000 1.274 361 A CA 0.000 52.039 52.037 0.003 0.000 0.836 361 A CB 0.000 19.005 19.000 0.008 0.000 0.831 362 P HA 0.720 nan 4.420 nan 0.000 0.276 362 P C -0.900 176.381 177.300 -0.031 0.000 1.252 362 P CA -0.336 62.747 63.100 -0.027 0.000 0.802 362 P CB 1.286 32.967 31.700 -0.032 0.000 1.035 363 I N -0.481 120.058 120.570 -0.052 0.000 2.787 363 I HA 0.255 4.426 4.170 0.002 0.000 0.294 363 I C -1.716 174.311 176.117 -0.150 0.000 1.365 363 I CA -0.242 61.010 61.300 -0.079 0.000 1.029 363 I CB 2.295 40.273 38.000 -0.037 0.000 1.313 363 I HN 0.294 nan 8.210 nan 0.000 0.431 364 T N 7.769 122.186 114.554 -0.227 0.000 2.812 364 T HA 0.618 4.969 4.350 0.002 0.000 0.282 364 T C -0.447 173.973 174.700 -0.466 0.000 0.990 364 T CA -0.403 61.502 62.100 -0.326 0.000 0.960 364 T CB 1.519 70.147 68.868 -0.399 0.000 0.948 364 T HN 0.370 nan 8.240 nan 0.000 0.438 365 L N 4.610 125.539 121.223 -0.490 0.000 2.329 365 L HA 0.814 5.155 4.340 0.002 0.000 0.279 365 L C -0.736 175.723 176.870 -0.686 0.000 1.014 365 L CA -0.879 53.506 54.840 -0.759 0.000 0.814 365 L CB 1.363 42.972 42.059 -0.750 0.000 1.257 365 L HN 0.705 nan 8.230 nan 0.000 0.424 366 W N 1.246 121.816 121.300 -1.216 0.000 2.959 366 W HA 0.360 5.021 4.660 0.002 0.000 0.358 366 W C 0.211 176.345 176.519 -0.641 0.000 1.228 366 W CA -0.682 56.149 57.345 -0.856 0.000 1.183 366 W CB 0.472 29.649 29.460 -0.473 0.000 1.467 366 W HN 0.468 nan 8.180 nan 0.000 0.578 367 T N -0.530 113.850 114.554 -0.291 0.000 3.088 367 T HA 0.430 4.781 4.350 0.002 0.000 0.259 367 T C 1.048 175.360 174.700 -0.647 0.000 1.122 367 T CA 1.087 63.047 62.100 -0.233 0.000 1.095 367 T CB -0.654 68.138 68.868 -0.128 0.000 0.930 367 T HN 1.999 nan 8.240 nan 0.000 0.508 368 G N 2.257 110.101 108.800 -1.593 0.000 2.795 368 G HA2 0.013 3.974 3.960 0.002 0.000 0.664 368 G HA3 0.013 3.974 3.960 0.002 0.000 0.664 368 G C -3.095 171.304 174.900 -0.835 0.000 1.381 368 G CA -0.679 43.400 45.100 -1.701 0.000 0.853 368 G HN 0.450 nan 8.290 nan 0.000 0.545 369 P HA 0.456 nan 4.420 nan 0.000 0.276 369 P C 0.822 178.032 177.300 -0.151 0.000 1.244 369 P CA 1.342 64.312 63.100 -0.216 0.000 0.801 369 P CB 0.712 32.314 31.700 -0.163 0.000 1.006 370 G N 1.254 109.985 108.800 -0.114 0.000 2.372 370 G HA2 -0.150 3.811 3.960 0.002 0.000 0.297 370 G HA3 -0.150 3.811 3.960 0.002 0.000 0.297 370 G C -1.872 172.985 174.900 -0.072 0.000 1.005 370 G CA -0.507 44.539 45.100 -0.089 0.000 1.173 370 G HN 0.561 nan 8.290 nan 0.000 0.511 371 P HA 0.342 nan 4.420 nan 0.000 0.272 371 P C 0.865 178.136 177.300 -0.049 0.000 1.223 371 P CA 0.303 63.372 63.100 -0.051 0.000 0.784 371 P CB 0.972 32.652 31.700 -0.032 0.000 0.923 372 S N 1.507 117.181 115.700 -0.043 0.000 2.633 372 S HA 0.208 4.679 4.470 0.002 0.000 0.257 372 S C 0.718 175.273 174.600 -0.077 0.000 1.265 372 S CA -0.707 57.466 58.200 -0.045 0.000 0.980 372 S CB -0.205 62.982 63.200 -0.021 0.000 1.017 372 S HN 0.354 nan 8.310 nan 0.000 0.577 373 I N 2.772 123.281 120.570 -0.102 0.000 2.357 373 I HA 0.107 4.278 4.170 0.002 0.000 0.300 373 I C 0.606 176.528 176.117 -0.325 0.000 1.159 373 I CA -0.320 60.872 61.300 -0.180 0.000 1.339 373 I CB -0.669 37.230 38.000 -0.168 0.000 1.458 373 I HN 0.677 nan 8.210 nan 0.000 0.577 374 N N 3.947 122.470 118.700 -0.295 0.000 2.177 374 N HA 0.094 4.835 4.740 0.002 0.000 0.218 374 N C 0.264 175.578 175.510 -0.326 0.000 1.182 374 N CA -0.236 52.645 53.050 -0.282 0.000 0.882 374 N CB 0.818 39.278 38.487 -0.046 0.000 1.052 374 N HN 0.433 nan 8.380 nan 0.000 0.519 375 G N 0.370 108.938 108.800 -0.386 0.000 2.415 375 G HA2 0.553 4.514 3.960 0.002 0.000 0.317 375 G HA3 0.553 4.514 3.960 0.002 0.000 0.317 375 G C -1.366 173.304 174.900 -0.382 0.000 1.152 375 G CA -0.472 44.509 45.100 -0.198 0.000 0.956 375 G HN 0.093 nan 8.290 nan 0.000 0.458 376 F N 1.701 121.628 119.950 -0.038 0.000 2.421 376 F HA 0.576 5.104 4.527 0.002 0.000 0.337 376 F C 0.485 176.231 175.800 -0.091 0.000 1.105 376 F CA -0.748 57.212 58.000 -0.068 0.000 1.049 376 F CB 2.173 41.148 39.000 -0.042 0.000 1.139 376 F HN 0.148 nan 8.300 nan 0.000 0.479 377 I N 3.421 124.000 120.570 0.014 0.000 2.447 377 I HA 0.238 4.409 4.170 0.002 0.000 0.287 377 I C -0.550 175.576 176.117 0.014 0.000 1.023 377 I CA -0.865 60.408 61.300 -0.044 0.000 1.083 377 I CB 1.433 39.280 38.000 -0.255 0.000 1.245 377 I HN 0.589 nan 8.210 nan 0.000 0.434 378 N N 5.082 123.802 118.700 0.033 0.000 2.714 378 N HA -0.212 4.529 4.740 0.002 0.000 0.252 378 N C -0.265 175.271 175.510 0.043 0.000 1.014 378 N CA 1.202 54.269 53.050 0.029 0.000 0.735 378 N CB -0.834 37.665 38.487 0.019 0.000 0.924 378 N HN 0.775 nan 8.380 nan 0.000 0.540 379 D N -3.056 117.382 120.400 0.065 0.000 3.076 379 D HA -0.155 4.486 4.640 0.002 0.000 0.218 379 D C -0.511 175.895 176.300 0.177 0.000 1.156 379 D CA 1.633 55.666 54.000 0.056 0.000 0.921 379 D CB -1.462 39.327 40.800 -0.017 0.000 1.113 379 D HN 0.450 nan 8.370 nan 0.000 0.418 380 T N 1.470 116.148 114.554 0.207 0.000 2.770 380 T HA 0.445 4.796 4.350 0.002 0.000 0.283 380 T C -2.516 172.254 174.700 0.116 0.000 0.988 380 T CA -1.288 60.910 62.100 0.163 0.000 0.957 380 T CB 2.577 71.481 68.868 0.059 0.000 0.930 380 T HN -0.158 nan 8.240 nan 0.000 0.443 381 P HA 0.168 nan 4.420 nan 0.000 0.276 381 P C 0.663 177.811 177.300 -0.253 0.000 1.264 381 P CA -0.217 62.638 63.100 -0.409 0.000 0.769 381 P CB 0.728 32.202 31.700 -0.377 0.000 0.840 382 V N 1.541 121.268 119.914 -0.311 0.000 3.497 382 V HA 0.412 4.533 4.120 0.002 0.000 0.272 382 V C 0.453 176.427 176.094 -0.200 0.000 1.474 382 V CA 0.254 62.410 62.300 -0.240 0.000 1.025 382 V CB -0.182 31.393 31.823 -0.413 0.000 0.820 382 V HN 0.195 nan 8.190 nan 0.000 0.437 383 I N 1.277 121.718 120.570 -0.214 0.000 2.582 383 I HA 0.529 4.700 4.170 0.002 0.000 0.292 383 I C -0.382 175.688 176.117 -0.079 0.000 1.066 383 I CA -0.759 60.492 61.300 -0.083 0.000 1.053 383 I CB 2.501 40.495 38.000 -0.009 0.000 1.241 383 I HN 0.006 nan 8.210 nan 0.000 0.421 384 R N 4.293 124.766 120.500 -0.046 0.000 2.216 384 R HA 0.441 4.782 4.340 0.002 0.000 0.332 384 R C -1.260 175.014 176.300 -0.042 0.000 1.056 384 R CA -0.384 55.683 56.100 -0.056 0.000 0.901 384 R CB 0.586 30.851 30.300 -0.058 0.000 1.039 384 R HN 0.546 nan 8.270 nan 0.000 0.456 385 C N 4.534 123.797 119.300 -0.062 0.000 2.271 385 C HA 0.291 4.752 4.460 0.002 0.000 0.323 385 C C -0.259 174.607 174.990 -0.206 0.000 1.245 385 C CA -1.095 57.809 59.018 -0.191 0.000 1.548 385 C CB -0.606 27.117 27.740 -0.027 0.000 2.214 385 C HN 0.713 nan 8.230 nan 0.000 0.477 386 F N 5.747 125.439 119.950 -0.430 0.000 2.404 386 F HA 0.704 5.232 4.527 0.001 0.000 0.358 386 F C -0.422 175.215 175.800 -0.270 0.000 1.120 386 F CA -0.597 57.232 58.000 -0.285 0.000 1.144 386 F CB 0.196 39.051 39.000 -0.242 0.000 1.133 386 F HN 0.383 nan 8.300 nan 0.000 0.495 387 I N 6.883 127.019 120.570 -0.723 0.000 2.533 387 I HA 0.257 4.428 4.170 0.002 0.000 0.290 387 I C -1.035 174.907 176.117 -0.292 0.000 1.056 387 I CA -0.727 60.373 61.300 -0.333 0.000 1.057 387 I CB 1.093 39.123 38.000 0.051 0.000 1.240 387 I HN 0.653 nan 8.210 nan 0.000 0.423 388 C N 7.910 127.130 119.300 -0.134 0.000 2.431 388 C HA 0.668 5.129 4.460 0.002 0.000 0.321 388 C C -0.685 174.357 174.990 0.087 0.000 1.202 388 C CA -0.408 58.603 59.018 -0.011 0.000 1.398 388 C CB 0.516 28.267 27.740 0.018 0.000 2.047 388 C HN 0.680 nan 8.230 nan 0.000 0.465 389 L N 5.987 127.246 121.223 0.060 0.000 2.294 389 L HA 0.463 4.804 4.340 0.002 0.000 0.283 389 L C 0.081 176.899 176.870 -0.088 0.000 1.015 389 L CA 0.087 54.946 54.840 0.031 0.000 0.831 389 L CB 1.606 43.728 42.059 0.105 0.000 1.217 389 L HN 0.598 nan 8.230 nan 0.000 0.420 390 T N 2.256 116.752 114.554 -0.096 0.000 2.809 390 T HA 0.347 4.698 4.350 0.002 0.000 0.296 390 T C -0.216 174.415 174.700 -0.115 0.000 1.015 390 T CA -0.524 61.505 62.100 -0.118 0.000 0.954 390 T CB 1.199 70.007 68.868 -0.099 0.000 0.950 390 T HN 0.340 nan 8.240 nan 0.000 0.450 391 R N 3.436 123.872 120.500 -0.107 0.000 2.221 391 R HA 0.357 4.698 4.340 0.002 0.000 0.327 391 R C -0.196 176.068 176.300 -0.059 0.000 1.033 391 R CA -0.089 55.960 56.100 -0.084 0.000 0.887 391 R CB 0.116 30.378 30.300 -0.063 0.000 1.057 391 R HN 0.527 nan 8.270 nan 0.000 0.455 392 D N 1.185 121.556 120.400 -0.050 0.000 2.384 392 D HA 0.045 4.686 4.640 0.002 0.000 0.257 392 D C 1.001 177.289 176.300 -0.021 0.000 1.226 392 D CA 0.551 54.531 54.000 -0.032 0.000 1.129 392 D CB 0.336 41.119 40.800 -0.029 0.000 1.197 392 D HN 0.566 nan 8.370 nan 0.000 0.571 393 S N -0.050 115.642 115.700 -0.014 0.000 2.368 393 S HA -0.183 4.288 4.470 0.002 0.000 0.225 393 S C 1.415 176.016 174.600 0.002 0.000 1.030 393 S CA 1.834 60.030 58.200 -0.006 0.000 0.999 393 S CB -0.053 63.144 63.200 -0.005 0.000 0.844 393 S HN 0.406 nan 8.310 nan 0.000 0.459 394 N N -0.660 118.041 118.700 0.001 0.000 2.297 394 N HA 0.310 5.051 4.740 0.002 0.000 0.247 394 N C -0.275 175.245 175.510 0.016 0.000 1.138 394 N CA -0.079 52.979 53.050 0.014 0.000 0.813 394 N CB 0.241 38.737 38.487 0.016 0.000 1.496 394 N HN 0.321 nan 8.380 nan 0.000 0.480 395 L N 1.312 122.531 121.223 -0.005 0.000 2.360 395 L HA 0.571 4.912 4.340 0.002 0.000 0.271 395 L C -0.488 176.319 176.870 -0.104 0.000 1.057 395 L CA -1.159 53.663 54.840 -0.030 0.000 0.803 395 L CB 2.038 44.083 42.059 -0.023 0.000 1.207 395 L HN -0.211 nan 8.230 nan 0.000 0.445 396 V N 0.593 120.361 119.914 -0.243 0.000 2.435 396 V HA 0.342 4.463 4.120 0.002 0.000 0.290 396 V C 0.018 175.856 176.094 -0.426 0.000 1.030 396 V CA -0.467 61.595 62.300 -0.397 0.000 0.881 396 V CB 1.654 33.083 31.823 -0.656 0.000 0.983 396 V HN 0.762 nan 8.190 nan 0.000 0.445 397 T N 4.385 118.800 114.554 -0.231 0.000 2.767 397 T HA 0.481 4.832 4.350 0.002 0.000 0.284 397 T C -0.205 174.460 174.700 -0.059 0.000 0.973 397 T CA -0.339 61.688 62.100 -0.123 0.000 0.996 397 T CB 1.439 70.275 68.868 -0.053 0.000 0.927 397 T HN 0.351 nan 8.240 nan 0.000 0.456 398 V N 4.991 124.935 119.914 0.049 0.000 2.383 398 V HA 0.379 4.500 4.120 0.002 0.000 0.275 398 V C 0.373 176.615 176.094 0.246 0.000 1.036 398 V CA -0.810 61.624 62.300 0.223 0.000 0.889 398 V CB 0.932 33.013 31.823 0.429 0.000 0.985 398 V HN 0.819 nan 8.190 nan 0.000 0.459 399 N N 3.505 122.330 118.700 0.209 0.000 2.399 399 N HA 0.742 5.483 4.740 0.002 0.000 0.280 399 N C -0.959 174.681 175.510 0.217 0.000 1.008 399 N CA -0.111 53.058 53.050 0.199 0.000 0.894 399 N CB 2.180 40.777 38.487 0.184 0.000 1.273 399 N HN 0.801 nan 8.380 nan 0.000 0.486 400 A N 1.810 124.755 122.820 0.207 0.000 2.572 400 A HA 0.735 5.056 4.320 0.002 0.000 0.295 400 A C -1.166 176.406 177.584 -0.020 0.000 1.072 400 A CA -0.559 51.503 52.037 0.042 0.000 0.691 400 A CB 1.408 20.388 19.000 -0.034 0.000 1.291 400 A HN 0.671 nan 8.150 nan 0.000 0.404 401 S N -0.282 115.225 115.700 -0.323 0.000 2.547 401 S HA 0.885 5.356 4.470 0.002 0.000 0.270 401 S C -1.265 172.926 174.600 -0.681 0.000 1.150 401 S CA -0.652 57.385 58.200 -0.271 0.000 0.850 401 S CB 0.980 64.137 63.200 -0.071 0.000 1.118 401 S HN 0.849 nan 8.310 nan 0.000 0.461 402 F N 0.034 119.933 119.950 -0.085 0.000 2.578 402 F HA 0.733 5.261 4.527 0.001 0.000 0.311 402 F C -0.719 174.885 175.800 -0.327 0.000 1.094 402 F CA -0.951 56.923 58.000 -0.211 0.000 0.923 402 F CB 2.500 41.316 39.000 -0.307 0.000 1.230 402 F HN 0.506 nan 8.300 nan 0.000 0.450 403 V N 1.837 121.686 119.914 -0.109 0.000 2.482 403 V HA 0.626 4.747 4.120 0.002 0.000 0.295 403 V C 0.181 176.241 176.094 -0.056 0.000 1.026 403 V CA -0.946 61.279 62.300 -0.126 0.000 0.856 403 V CB 1.582 33.365 31.823 -0.066 0.000 1.001 403 V HN 0.951 nan 8.190 nan 0.000 0.424 404 G N 3.401 112.218 108.800 0.029 0.000 2.483 404 G HA2 0.538 4.499 3.960 0.002 0.000 0.248 404 G HA3 0.538 4.499 3.960 0.002 0.000 0.248 404 G C -0.494 174.499 174.900 0.155 0.000 1.248 404 G CA -0.073 45.187 45.100 0.267 0.000 0.838 404 G HN 0.573 nan 8.290 nan 0.000 0.566 405 E N -0.063 120.215 120.200 0.130 0.000 2.359 405 E HA 0.594 4.945 4.350 0.002 0.000 0.266 405 E C 0.882 177.538 176.600 0.094 0.000 0.920 405 E CA 0.212 56.657 56.400 0.074 0.000 0.788 405 E CB 1.741 31.450 29.700 0.014 0.000 1.279 405 E HN 0.949 nan 8.360 nan 0.000 0.438 406 G N 1.401 110.233 108.800 0.054 0.000 2.622 406 G HA2 -0.399 3.562 3.960 0.002 0.000 0.307 406 G HA3 -0.399 3.562 3.960 0.002 0.000 0.307 406 G C 0.953 175.876 174.900 0.039 0.000 1.226 406 G CA 0.628 45.754 45.100 0.043 0.000 0.997 406 G HN 0.697 nan 8.290 nan 0.000 0.551 407 G N -1.279 107.542 108.800 0.036 0.000 2.559 407 G HA2 0.139 4.100 3.960 0.002 0.000 0.216 407 G HA3 0.139 4.100 3.960 0.002 0.000 0.216 407 G C 1.243 176.027 174.900 -0.194 0.000 1.126 407 G CA 1.560 46.617 45.100 -0.071 0.000 0.778 407 G HN 0.627 nan 8.290 nan 0.000 0.543 408 Y N -0.928 119.329 120.300 -0.072 0.000 2.485 408 Y HA 0.305 4.856 4.550 0.001 0.000 0.260 408 Y C 2.433 178.373 175.900 0.067 0.000 1.173 408 Y CA -0.467 57.600 58.100 -0.056 0.000 1.252 408 Y CB 0.337 38.763 38.460 -0.057 0.000 1.123 408 Y HN 0.075 nan 8.280 nan 0.000 0.524 409 R N 0.348 120.929 120.500 0.135 0.000 2.073 409 R HA -0.086 4.255 4.340 0.002 0.000 0.234 409 R C 0.006 176.387 176.300 0.135 0.000 1.134 409 R CA 1.163 57.342 56.100 0.132 0.000 0.952 409 R CB 0.119 30.459 30.300 0.068 0.000 0.850 409 R HN 0.032 nan 8.270 nan 0.000 0.433 410 I N 2.115 122.718 120.570 0.055 0.000 2.441 410 I HA 0.225 4.396 4.170 0.002 0.000 0.295 410 I C -0.101 175.988 176.117 -0.046 0.000 0.994 410 I CA -0.989 60.333 61.300 0.036 0.000 1.144 410 I CB 1.605 39.607 38.000 0.003 0.000 1.314 410 I HN -0.065 nan 8.210 nan 0.000 0.445 411 V N 2.746 122.648 119.914 -0.020 0.000 2.667 411 V HA 0.902 5.023 4.120 0.002 0.000 0.308 411 V C 0.044 176.110 176.094 -0.046 0.000 1.048 411 V CA -0.542 61.678 62.300 -0.133 0.000 0.928 411 V CB 1.569 33.287 31.823 -0.175 0.000 1.004 411 V HN 0.877 nan 8.190 nan 0.000 0.444 412 S N 2.098 117.734 115.700 -0.107 0.000 2.689 412 S HA 0.710 5.181 4.470 0.002 0.000 0.306 412 S C -2.101 172.508 174.600 0.015 0.000 1.104 412 S CA -1.593 56.586 58.200 -0.035 0.000 0.973 412 S CB 1.822 64.981 63.200 -0.068 0.000 1.121 412 S HN 0.543 nan 8.310 nan 0.000 0.523 413 P HA -0.054 nan 4.420 nan 0.000 0.218 413 P C 1.118 178.451 177.300 0.055 0.000 1.146 413 P CA 1.566 64.713 63.100 0.078 0.000 0.813 413 P CB -0.318 31.413 31.700 0.051 0.000 0.778 414 T N -5.407 109.141 114.554 -0.009 0.000 3.144 414 T HA 0.120 4.471 4.350 0.002 0.000 0.249 414 T C 0.745 175.387 174.700 -0.096 0.000 1.089 414 T CA -0.368 61.714 62.100 -0.031 0.000 0.989 414 T CB -0.572 68.272 68.868 -0.040 0.000 0.992 414 T HN -0.059 nan 8.240 nan 0.000 0.540 415 Q N 2.391 122.074 119.800 -0.194 0.000 2.349 415 Q HA 0.172 4.513 4.340 0.002 0.000 0.287 415 Q C -0.424 175.402 176.000 -0.291 0.000 1.044 415 Q CA 0.243 55.794 55.803 -0.419 0.000 0.918 415 Q CB 0.288 28.441 28.738 -0.976 0.000 1.242 415 Q HN 0.329 nan 8.270 nan 0.000 0.405 416 S N 3.774 119.349 115.700 -0.209 0.000 2.531 416 S HA 0.105 4.576 4.470 0.002 0.000 0.279 416 S C -0.385 174.282 174.600 0.112 0.000 1.305 416 S CA -0.524 57.661 58.200 -0.025 0.000 1.058 416 S CB 0.512 63.714 63.200 0.002 0.000 0.899 416 S HN 0.631 nan 8.310 nan 0.000 0.493 417 Q N 1.616 121.549 119.800 0.222 0.000 2.421 417 Q HA 0.469 4.810 4.340 0.002 0.000 0.255 417 Q C -0.441 175.793 176.000 0.390 0.000 1.013 417 Q CA 0.218 56.229 55.803 0.346 0.000 0.895 417 Q CB 0.400 29.279 28.738 0.236 0.000 1.271 417 Q HN 0.684 nan 8.270 nan 0.000 0.460 418 F N -2.977 117.130 119.950 0.261 0.000 2.741 418 F HA 0.629 5.158 4.527 0.002 0.000 0.311 418 F C -1.278 174.671 175.800 0.249 0.000 1.149 418 F CA -1.078 57.044 58.000 0.203 0.000 0.930 418 F CB 1.159 40.262 39.000 0.172 0.000 1.312 418 F HN 0.276 nan 8.300 nan 0.000 0.450 419 S N 1.529 117.426 115.700 0.329 0.000 2.532 419 S HA 0.779 5.250 4.470 0.002 0.000 0.301 419 S C -1.068 173.738 174.600 0.344 0.000 1.083 419 S CA -0.794 57.533 58.200 0.212 0.000 1.025 419 S CB 1.695 64.956 63.200 0.102 0.000 1.056 419 S HN 0.622 nan 8.310 nan 0.000 0.494 420 L N 3.271 124.687 121.223 0.322 0.000 2.316 420 L HA 0.557 4.898 4.340 0.002 0.000 0.280 420 L C -1.002 176.019 176.870 0.252 0.000 1.006 420 L CA -0.341 54.694 54.840 0.326 0.000 0.836 420 L CB 0.756 43.065 42.059 0.416 0.000 1.221 420 L HN 0.495 nan 8.230 nan 0.000 0.418 421 I N 3.521 124.179 120.570 0.147 0.000 2.359 421 I HA 0.399 4.570 4.170 0.002 0.000 0.294 421 I C -0.072 176.051 176.117 0.009 0.000 0.987 421 I CA -0.345 60.991 61.300 0.060 0.000 1.225 421 I CB 1.719 39.728 38.000 0.015 0.000 1.366 421 I HN 0.512 nan 8.210 nan 0.000 0.466 422 M N 5.613 125.188 119.600 -0.042 0.000 2.180 422 M HA 0.390 4.871 4.480 0.002 0.000 0.350 422 M C -0.609 175.481 176.300 -0.349 0.000 1.125 422 M CA -0.328 54.817 55.300 -0.258 0.000 1.031 422 M CB 1.326 33.772 32.600 -0.257 0.000 1.623 422 M HN 0.483 nan 8.290 nan 0.000 0.451 423 E N 2.812 122.729 120.200 -0.471 0.000 2.158 423 E HA 0.551 4.902 4.350 0.002 0.000 0.271 423 E C -1.582 174.748 176.600 -0.450 0.000 0.911 423 E CA -0.356 55.866 56.400 -0.297 0.000 0.767 423 E CB 1.808 31.414 29.700 -0.157 0.000 1.120 423 E HN 0.397 nan 8.360 nan 0.000 0.405 424 F N 1.690 121.687 119.950 0.078 0.000 2.546 424 F HA 0.198 4.726 4.527 0.002 0.000 0.320 424 F C 0.622 176.527 175.800 0.175 0.000 1.076 424 F CA -1.131 56.960 58.000 0.153 0.000 0.928 424 F CB 1.217 40.348 39.000 0.218 0.000 1.189 424 F HN 0.401 nan 8.300 nan 0.000 0.465 425 D N 0.304 120.922 120.400 0.363 0.000 2.398 425 D HA 0.046 4.687 4.640 0.002 0.000 0.264 425 D C 0.961 177.389 176.300 0.212 0.000 1.263 425 D CA -0.394 53.734 54.000 0.214 0.000 1.037 425 D CB 0.189 41.103 40.800 0.191 0.000 1.101 425 D HN 0.739 nan 8.370 nan 0.000 0.551 426 Q N -1.245 118.508 119.800 -0.079 0.000 2.437 426 Q HA -0.071 4.270 4.340 0.002 0.000 0.210 426 Q C 0.573 176.480 176.000 -0.154 0.000 0.972 426 Q CA 1.045 56.727 55.803 -0.201 0.000 0.903 426 Q CB -0.421 28.004 28.738 -0.520 0.000 0.967 426 Q HN 0.439 nan 8.270 nan 0.000 0.486 427 F N 0.156 120.268 119.950 0.270 0.000 2.664 427 F HA 0.448 4.976 4.527 0.001 0.000 0.303 427 F C 1.350 177.317 175.800 0.278 0.000 1.092 427 F CA -0.045 58.094 58.000 0.232 0.000 1.305 427 F CB 0.734 39.834 39.000 0.165 0.000 1.054 427 F HN 0.191 nan 8.300 nan 0.000 0.565 428 G N 0.719 109.773 108.800 0.424 0.000 2.147 428 G HA2 -0.287 3.674 3.960 0.002 0.000 0.244 428 G HA3 -0.287 3.674 3.960 0.002 0.000 0.244 428 G C 0.100 175.368 174.900 0.612 0.000 1.005 428 G CA -0.327 44.986 45.100 0.356 0.000 0.713 428 G HN 0.411 nan 8.290 nan 0.000 0.515 429 Q N -0.610 119.576 119.800 0.643 0.000 2.279 429 Q HA 0.559 4.900 4.340 0.002 0.000 0.256 429 Q C 0.418 176.765 176.000 0.579 0.000 0.937 429 Q CA -0.868 55.334 55.803 0.666 0.000 0.933 429 Q CB 1.778 30.809 28.738 0.489 0.000 1.189 429 Q HN 0.348 nan 8.270 nan 0.000 0.417 430 L N 3.134 124.672 121.223 0.524 0.000 2.499 430 L HA 0.094 4.435 4.340 0.002 0.000 0.273 430 L C -0.515 176.341 176.870 -0.023 0.000 1.195 430 L CA 1.018 55.839 54.840 -0.032 0.000 0.882 430 L CB 0.304 42.137 42.059 -0.377 0.000 1.133 430 L HN 0.648 nan 8.230 nan 0.000 0.483 431 M N 2.772 122.283 119.600 -0.149 0.000 2.371 431 M HA 0.217 4.698 4.480 0.002 0.000 0.301 431 M C 1.381 177.621 176.300 -0.100 0.000 1.173 431 M CA 0.041 55.302 55.300 -0.066 0.000 1.020 431 M CB 1.566 34.132 32.600 -0.056 0.000 1.490 431 M HN 0.763 nan 8.290 nan 0.000 0.485 432 S N -1.912 113.753 115.700 -0.059 0.000 2.562 432 S HA -0.040 4.431 4.470 0.002 0.000 0.221 432 S C 1.224 175.765 174.600 -0.099 0.000 0.975 432 S CA 0.783 58.940 58.200 -0.072 0.000 0.918 432 S CB -0.737 62.435 63.200 -0.047 0.000 0.772 432 S HN 0.876 nan 8.310 nan 0.000 0.531 433 T N -1.968 112.530 114.554 -0.093 0.000 3.022 433 T HA 0.404 4.755 4.350 0.002 0.000 0.250 433 T C 1.071 175.723 174.700 -0.080 0.000 1.060 433 T CA 0.151 62.202 62.100 -0.083 0.000 1.013 433 T CB -0.125 68.707 68.868 -0.060 0.000 0.982 433 T HN 0.394 nan 8.240 nan 0.000 0.508 434 G N 1.269 110.010 108.800 -0.098 0.000 2.621 434 G HA2 0.299 4.260 3.960 0.002 0.000 0.271 434 G HA3 0.299 4.260 3.960 0.002 0.000 0.271 434 G C 0.399 175.292 174.900 -0.013 0.000 1.236 434 G CA -0.630 44.428 45.100 -0.070 0.000 0.958 434 G HN 0.275 nan 8.290 nan 0.000 0.512 435 N N -1.216 117.515 118.700 0.052 0.000 2.309 435 N HA 0.004 4.745 4.740 0.002 0.000 0.182 435 N C 0.369 176.012 175.510 0.222 0.000 1.018 435 N CA 0.725 53.866 53.050 0.152 0.000 0.876 435 N CB 0.084 38.673 38.487 0.170 0.000 0.972 435 N HN 0.346 nan 8.380 nan 0.000 0.434 436 I N 0.964 121.599 120.570 0.108 0.000 2.389 436 I HA 0.291 4.462 4.170 0.002 0.000 0.288 436 I C -0.816 175.246 176.117 -0.091 0.000 0.999 436 I CA -0.847 60.490 61.300 0.061 0.000 1.129 436 I CB 1.381 39.396 38.000 0.024 0.000 1.288 436 I HN 0.161 nan 8.210 nan 0.000 0.444 437 N N 2.016 120.683 118.700 -0.056 0.000 3.039 437 N HA 0.229 4.970 4.740 0.002 0.000 0.257 437 N C 0.189 175.652 175.510 -0.078 0.000 1.497 437 N CA -0.663 52.307 53.050 -0.133 0.000 0.861 437 N CB 0.880 39.305 38.487 -0.104 0.000 1.479 437 N HN 0.289 nan 8.380 nan 0.000 0.547 438 S N -2.295 113.366 115.700 -0.065 0.000 2.603 438 S HA -0.102 4.369 4.470 0.002 0.000 0.229 438 S C 1.293 175.932 174.600 0.066 0.000 0.972 438 S CA 0.961 59.181 58.200 0.034 0.000 0.935 438 S CB -1.345 61.892 63.200 0.062 0.000 0.769 438 S HN 0.827 nan 8.310 nan 0.000 0.536 439 T N -0.265 114.308 114.554 0.031 0.000 3.085 439 T HA 0.073 4.424 4.350 0.002 0.000 0.263 439 T C 0.918 175.678 174.700 0.099 0.000 1.127 439 T CA 0.754 62.878 62.100 0.040 0.000 1.103 439 T CB -0.717 68.131 68.868 -0.033 0.000 0.921 439 T HN 0.627 nan 8.240 nan 0.000 0.510 440 T N -1.076 113.558 114.554 0.133 0.000 2.927 440 T HA 0.503 4.854 4.350 0.002 0.000 0.286 440 T C -0.259 174.537 174.700 0.161 0.000 1.040 440 T CA -0.738 61.449 62.100 0.145 0.000 1.010 440 T CB 1.172 70.137 68.868 0.162 0.000 1.177 440 T HN 0.023 nan 8.240 nan 0.000 0.546 441 T N 2.737 117.370 114.554 0.131 0.000 2.871 441 T HA 0.254 4.605 4.350 0.002 0.000 0.296 441 T C -0.840 174.012 174.700 0.253 0.000 0.998 441 T CA 0.041 62.222 62.100 0.136 0.000 1.162 441 T CB -0.535 68.356 68.868 0.038 0.000 0.947 441 T HN 0.555 nan 8.240 nan 0.000 0.536 442 W N 1.859 123.171 121.300 0.019 0.000 3.818 442 W HA 0.456 5.117 4.660 0.001 0.000 0.283 442 W C -0.447 176.114 176.519 0.069 0.000 1.265 442 W CA -0.520 56.843 57.345 0.029 0.000 1.226 442 W CB 1.328 30.822 29.460 0.056 0.000 1.281 442 W HN 1.039 nan 8.180 nan 0.000 0.539 443 G N 2.520 110.895 108.800 -0.707 0.000 2.333 443 G HA2 0.148 4.109 3.960 0.002 0.000 0.288 443 G HA3 0.148 4.109 3.960 0.002 0.000 0.288 443 G C -1.759 172.790 174.900 -0.585 0.000 1.286 443 G CA -0.953 43.831 45.100 -0.526 0.000 0.865 443 G HN 0.492 nan 8.290 nan 0.000 0.506 444 E N 0.151 120.161 120.200 -0.317 0.000 2.331 444 E HA 0.453 4.804 4.350 0.002 0.000 0.272 444 E C -0.170 176.351 176.600 -0.132 0.000 1.036 444 E CA -0.559 55.662 56.400 -0.298 0.000 0.864 444 E CB 0.870 30.573 29.700 0.004 0.000 1.035 444 E HN 0.468 nan 8.360 nan 0.000 0.408 445 K N 5.613 125.800 120.400 -0.355 0.000 2.262 445 K HA 0.297 4.618 4.320 0.002 0.000 0.282 445 K C -2.396 174.069 176.600 -0.225 0.000 1.066 445 K CA -2.077 53.955 56.287 -0.426 0.000 0.901 445 K CB 0.846 32.628 32.500 -1.197 0.000 1.089 445 K HN 0.300 nan 8.250 nan 0.000 0.476 446 P HA -0.029 nan 4.420 nan 0.000 0.271 446 P C -1.144 176.154 177.300 -0.003 0.000 1.218 446 P CA -0.358 62.743 63.100 0.002 0.000 0.780 446 P CB 0.377 32.105 31.700 0.047 0.000 0.901 447 W N 2.569 123.807 121.300 -0.104 0.000 2.251 447 W HA 0.366 5.026 4.660 0.000 0.000 0.327 447 W C 1.183 177.664 176.519 -0.063 0.000 1.361 447 W CA 2.023 59.309 57.345 -0.098 0.000 1.234 447 W CB 0.055 29.468 29.460 -0.079 0.000 1.212 447 W HN 0.794 nan 8.180 nan 0.000 0.557 448 G N 3.308 111.760 108.800 -0.581 0.000 2.213 448 G HA2 -0.298 3.663 3.960 0.002 0.000 0.226 448 G HA3 -0.298 3.663 3.960 0.002 0.000 0.226 448 G C -0.409 174.351 174.900 -0.234 0.000 0.992 448 G CA 0.231 45.056 45.100 -0.459 0.000 0.632 448 G HN 1.061 nan 8.290 nan 0.000 0.511 449 N N -1.506 117.102 118.700 -0.155 0.000 2.853 449 N HA 0.542 5.283 4.740 0.002 0.000 0.258 449 N C -0.269 175.246 175.510 0.010 0.000 1.444 449 N CA -0.780 52.233 53.050 -0.061 0.000 0.837 449 N CB 0.235 38.719 38.487 -0.004 0.000 1.489 449 N HN -0.139 nan 8.380 nan 0.000 0.529 450 N N -0.771 117.999 118.700 0.118 0.000 2.279 450 N HA 0.095 4.836 4.740 0.002 0.000 0.226 450 N C -0.405 175.336 175.510 0.385 0.000 1.126 450 N CA 0.060 53.322 53.050 0.354 0.000 0.846 450 N CB -0.083 38.574 38.487 0.284 0.000 1.050 450 N HN 0.809 nan 8.380 nan 0.000 0.502 451 T N -2.093 112.613 114.554 0.253 0.000 2.788 451 T HA 0.396 4.747 4.350 0.002 0.000 0.287 451 T C 0.379 175.277 174.700 0.329 0.000 1.007 451 T CA -0.428 61.795 62.100 0.204 0.000 1.005 451 T CB 1.349 70.291 68.868 0.124 0.000 1.012 451 T HN -0.190 nan 8.240 nan 0.000 0.530 452 V N 2.476 122.509 119.914 0.198 0.000 2.376 452 V HA 0.331 4.452 4.120 0.002 0.000 0.287 452 V C -0.480 175.694 176.094 0.133 0.000 1.015 452 V CA -0.879 61.533 62.300 0.186 0.000 0.834 452 V CB 1.287 33.124 31.823 0.022 0.000 1.001 452 V HN 0.820 nan 8.190 nan 0.000 0.428 453 Q N 6.734 126.622 119.800 0.145 0.000 2.331 453 Q HA 0.333 4.674 4.340 0.002 0.000 0.257 453 Q C -1.748 174.413 176.000 0.268 0.000 0.957 453 Q CA -2.105 53.802 55.803 0.173 0.000 0.923 453 Q CB 2.101 30.941 28.738 0.171 0.000 1.212 453 Q HN 0.429 nan 8.270 nan 0.000 0.443 454 P HA -0.051 nan 4.420 nan 0.000 0.231 454 P C 0.242 177.700 177.300 0.263 0.000 1.168 454 P CA 0.312 63.597 63.100 0.308 0.000 0.779 454 P CB 0.501 32.316 31.700 0.193 0.000 0.844 455 R N 1.904 122.495 120.500 0.151 0.000 2.399 455 R HA 0.187 4.528 4.340 0.002 0.000 0.324 455 R C -2.128 173.971 176.300 -0.336 0.000 1.030 455 R CA -1.446 54.632 56.100 -0.037 0.000 0.984 455 R CB -0.129 30.159 30.300 -0.019 0.000 0.961 455 R HN 0.054 nan 8.270 nan 0.000 0.433 456 P HA 0.080 nan 4.420 nan 0.000 0.272 456 P C -1.012 175.654 177.300 -1.058 0.000 1.240 456 P CA -0.380 61.796 63.100 -1.541 0.000 0.791 456 P CB 1.362 32.514 31.700 -0.913 0.000 0.978 457 S N -1.363 113.542 115.700 -1.325 0.000 2.618 457 S HA 0.361 4.832 4.470 0.002 0.000 0.277 457 S C 0.897 175.272 174.600 -0.375 0.000 1.138 457 S CA -0.433 57.385 58.200 -0.637 0.000 0.844 457 S CB 0.283 63.201 63.200 -0.470 0.000 1.127 457 S HN 0.660 nan 8.310 nan 0.000 0.474 458 H N 0.562 119.566 119.070 -0.110 0.000 2.457 458 H HA -0.032 4.525 4.556 0.001 0.000 0.297 458 H C 1.807 177.191 175.328 0.093 0.000 1.092 458 H CA 2.300 58.350 56.048 0.003 0.000 1.309 458 H CB -1.055 28.711 29.762 0.006 0.000 1.382 458 H HN 0.576 nan 8.280 nan 0.000 0.535 459 T N -3.310 111.073 114.554 -0.286 0.000 2.962 459 T HA -0.170 4.181 4.350 0.002 0.000 0.270 459 T C 1.352 176.194 174.700 0.236 0.000 1.088 459 T CA 0.770 62.869 62.100 -0.002 0.000 1.127 459 T CB -0.487 68.332 68.868 -0.082 0.000 0.883 459 T HN 0.425 nan 8.240 nan 0.000 0.493 460 W N 2.138 123.419 121.300 -0.032 0.000 2.374 460 W HA 0.229 4.890 4.660 0.002 0.000 0.288 460 W C 2.427 178.948 176.519 0.004 0.000 1.218 460 W CA -0.182 57.167 57.345 0.007 0.000 1.245 460 W CB -0.688 28.813 29.460 0.068 0.000 1.126 460 W HN 0.302 nan 8.180 nan 0.000 0.545 461 K N 0.554 121.112 120.400 0.262 0.000 2.160 461 K HA -0.186 4.135 4.320 0.002 0.000 0.206 461 K C 1.778 178.386 176.600 0.012 0.000 1.047 461 K CA 1.274 57.635 56.287 0.123 0.000 0.930 461 K CB -0.440 32.172 32.500 0.186 0.000 0.720 461 K HN 0.158 nan 8.250 nan 0.000 0.450 462 L N 0.032 121.291 121.223 0.061 0.000 2.362 462 L HA -0.170 4.171 4.340 0.002 0.000 0.219 462 L C 2.102 178.963 176.870 -0.015 0.000 1.134 462 L CA 0.384 55.242 54.840 0.029 0.000 0.807 462 L CB -0.269 41.820 42.059 0.050 0.000 0.927 462 L HN 0.292 nan 8.230 nan 0.000 0.447 463 C N -0.554 118.713 119.300 -0.054 0.000 2.562 463 C HA 0.125 4.586 4.460 0.002 0.000 0.266 463 C C 1.413 176.351 174.990 -0.087 0.000 1.382 463 C CA -0.408 58.562 59.018 -0.080 0.000 1.742 463 C CB -0.769 26.897 27.740 -0.124 0.000 1.812 463 C HN 0.302 nan 8.230 nan 0.000 0.559 464 M N 2.264 121.715 119.600 -0.249 0.000 2.255 464 M HA 0.284 4.765 4.480 0.002 0.000 0.336 464 M C -2.432 173.723 176.300 -0.242 0.000 1.135 464 M CA -2.646 52.331 55.300 -0.538 0.000 1.145 464 M CB -0.163 31.637 32.600 -1.332 0.000 1.473 464 M HN -0.158 nan 8.290 nan 0.000 0.462 465 P HA 0.025 nan 4.420 nan 0.000 0.276 465 P C -0.307 177.126 177.300 0.222 0.000 1.253 465 P CA -0.234 62.746 63.100 -0.201 0.000 0.766 465 P CB 0.010 31.259 31.700 -0.751 0.000 0.845 466 N N 4.257 123.160 118.700 0.337 0.000 2.236 466 N HA -0.129 4.612 4.740 0.002 0.000 0.274 466 N C 1.273 176.933 175.510 0.251 0.000 1.339 466 N CA 0.331 53.527 53.050 0.244 0.000 0.845 466 N CB 0.392 38.955 38.487 0.126 0.000 1.091 466 N HN 0.256 nan 8.380 nan 0.000 0.489 467 R N 3.043 123.694 120.500 0.251 0.000 2.092 467 R HA -0.148 4.193 4.340 0.002 0.000 0.231 467 R C 1.579 177.913 176.300 0.056 0.000 1.119 467 R CA 1.072 57.268 56.100 0.159 0.000 0.970 467 R CB -0.109 30.238 30.300 0.079 0.000 0.864 467 R HN 0.741 nan 8.270 nan 0.000 0.440 468 E N 0.324 120.536 120.200 0.021 0.000 2.046 468 E HA -0.109 4.242 4.350 0.002 0.000 0.190 468 E C 1.935 178.477 176.600 -0.096 0.000 0.982 468 E CA 0.924 57.307 56.400 -0.028 0.000 0.800 468 E CB 0.187 29.872 29.700 -0.025 0.000 0.756 468 E HN -0.009 nan 8.360 nan 0.000 0.449 469 V N 0.381 120.180 119.914 -0.193 0.000 2.332 469 V HA -0.229 3.892 4.120 0.002 0.000 0.248 469 V C 0.848 176.610 176.094 -0.554 0.000 1.055 469 V CA 1.574 63.607 62.300 -0.445 0.000 1.038 469 V CB -0.478 30.934 31.823 -0.685 0.000 0.651 469 V HN 0.333 nan 8.190 nan 0.000 0.450 470 Y N -0.129 120.175 120.300 0.007 0.000 2.724 470 Y HA 0.282 4.832 4.550 0.000 0.000 0.370 470 Y C 1.838 177.726 175.900 -0.020 0.000 0.978 470 Y CA -0.240 57.851 58.100 -0.015 0.000 1.443 470 Y CB -0.205 38.232 38.460 -0.039 0.000 1.386 470 Y HN 0.216 nan 8.280 nan 0.000 0.557 471 S N -1.693 114.036 115.700 0.048 0.000 2.428 471 S HA -0.054 4.417 4.470 0.002 0.000 0.230 471 S C 1.006 175.620 174.600 0.023 0.000 1.014 471 S CA 0.727 58.940 58.200 0.022 0.000 0.957 471 S CB -0.517 62.679 63.200 -0.006 0.000 0.784 471 S HN 0.432 nan 8.310 nan 0.000 0.499 472 T N 0.517 115.094 114.554 0.037 0.000 2.859 472 T HA 0.658 5.008 4.350 0.002 0.000 0.281 472 T C -3.261 171.477 174.700 0.063 0.000 1.005 472 T CA -2.444 59.676 62.100 0.033 0.000 1.025 472 T CB 1.249 70.131 68.868 0.022 0.000 0.977 472 T HN -0.069 nan 8.240 nan 0.000 0.458 473 P HA 0.450 nan 4.420 nan 0.000 0.268 473 P C -0.858 176.450 177.300 0.013 0.000 1.205 473 P CA -0.319 62.783 63.100 0.004 0.000 0.771 473 P CB 0.382 32.062 31.700 -0.034 0.000 0.858 474 A N 1.819 124.624 122.820 -0.024 0.000 2.350 474 A HA 0.897 5.218 4.320 0.002 0.000 0.318 474 A C -0.900 176.620 177.584 -0.107 0.000 1.132 474 A CA -0.429 51.598 52.037 -0.016 0.000 0.811 474 A CB 1.522 20.552 19.000 0.050 0.000 1.313 474 A HN 0.573 nan 8.150 nan 0.000 0.454 475 A N -0.185 122.593 122.820 -0.071 0.000 2.606 475 A HA 0.832 5.153 4.320 0.002 0.000 0.293 475 A C -0.716 176.841 177.584 -0.046 0.000 1.082 475 A CA -0.436 51.538 52.037 -0.105 0.000 0.685 475 A CB 1.403 20.349 19.000 -0.091 0.000 1.284 475 A HN 1.006 nan 8.150 nan 0.000 0.408 476 T N 1.705 116.228 114.554 -0.052 0.000 3.031 476 T HA 0.446 4.797 4.350 0.002 0.000 0.305 476 T C -0.834 173.927 174.700 0.103 0.000 0.985 476 T CA -0.001 62.144 62.100 0.074 0.000 1.008 476 T CB 0.749 69.753 68.868 0.228 0.000 1.005 476 T HN 0.646 nan 8.240 nan 0.000 0.444 477 I N 4.117 124.736 120.570 0.081 0.000 2.331 477 I HA 0.627 4.798 4.170 0.002 0.000 0.292 477 I C -0.048 176.136 176.117 0.111 0.000 0.998 477 I CA 0.023 61.371 61.300 0.079 0.000 1.267 477 I CB 0.546 38.554 38.000 0.013 0.000 1.386 477 I HN 0.733 nan 8.210 nan 0.000 0.476 478 S N 6.620 122.405 115.700 0.141 0.000 2.595 478 S HA 0.518 4.989 4.470 0.002 0.000 0.281 478 S C -0.409 174.221 174.600 0.049 0.000 1.117 478 S CA -1.026 57.222 58.200 0.080 0.000 0.873 478 S CB 1.640 64.863 63.200 0.039 0.000 1.108 478 S HN 0.816 nan 8.310 nan 0.000 0.477 479 R N -0.148 120.364 120.500 0.020 0.000 2.697 479 R HA 0.217 4.558 4.340 0.002 0.000 0.265 479 R C -0.787 175.534 176.300 0.035 0.000 1.009 479 R CA 0.217 56.328 56.100 0.019 0.000 1.099 479 R CB -0.007 30.299 30.300 0.010 0.000 0.965 479 R HN 0.768 nan 8.270 nan 0.000 0.428 480 C N 5.147 124.478 119.300 0.052 0.000 2.801 480 C HA 0.479 4.940 4.460 0.002 0.000 0.296 480 C C 0.478 175.524 174.990 0.094 0.000 1.054 480 C CA -0.319 58.758 59.018 0.099 0.000 1.442 480 C CB -0.395 27.442 27.740 0.162 0.000 1.860 480 C HN 0.973 nan 8.230 nan 0.000 0.459 481 G N 4.827 113.672 108.800 0.074 0.000 2.380 481 G HA2 0.432 4.393 3.960 0.002 0.000 0.242 481 G HA3 0.432 4.393 3.960 0.002 0.000 0.242 481 G C -0.583 174.374 174.900 0.095 0.000 1.298 481 G CA -0.055 45.086 45.100 0.069 0.000 0.878 481 G HN 0.831 nan 8.290 nan 0.000 0.542 482 L N 1.905 123.190 121.223 0.102 0.000 2.322 482 L HA 0.307 4.648 4.340 0.002 0.000 0.281 482 L C 0.351 177.276 176.870 0.092 0.000 1.014 482 L CA -0.764 54.153 54.840 0.128 0.000 0.815 482 L CB 1.832 44.008 42.059 0.194 0.000 1.247 482 L HN 0.612 nan 8.230 nan 0.000 0.421 483 D N 1.128 121.575 120.400 0.077 0.000 2.708 483 D HA -0.185 4.456 4.640 0.002 0.000 0.236 483 D C 1.118 177.443 176.300 0.041 0.000 1.146 483 D CA 1.032 55.065 54.000 0.055 0.000 0.662 483 D CB -0.251 40.588 40.800 0.065 0.000 1.059 483 D HN 0.618 nan 8.370 nan 0.000 0.428 484 S N -0.981 114.741 115.700 0.036 0.000 2.383 484 S HA -0.070 4.401 4.470 0.002 0.000 0.227 484 S C 2.147 176.759 174.600 0.019 0.000 1.026 484 S CA 0.968 59.185 58.200 0.029 0.000 0.981 484 S CB 0.049 63.264 63.200 0.026 0.000 0.818 484 S HN 0.539 nan 8.310 nan 0.000 0.472 485 I N 1.785 122.363 120.570 0.012 0.000 2.202 485 I HA -0.187 3.984 4.170 0.002 0.000 0.242 485 I C 2.752 178.874 176.117 0.009 0.000 1.091 485 I CA 1.155 62.459 61.300 0.007 0.000 1.368 485 I CB -0.549 37.451 38.000 -0.000 0.000 1.058 485 I HN 0.263 nan 8.210 nan 0.000 0.410 486 A N 0.655 123.482 122.820 0.013 0.000 1.933 486 A HA -0.147 4.173 4.320 0.002 0.000 0.218 486 A C 2.197 179.791 177.584 0.017 0.000 1.175 486 A CA 1.988 54.034 52.037 0.014 0.000 0.628 486 A CB -0.894 18.116 19.000 0.017 0.000 0.814 486 A HN 0.406 nan 8.150 nan 0.000 0.444 487 V N -3.534 116.392 119.914 0.022 0.000 3.633 487 V HA 0.210 4.331 4.120 0.002 0.000 0.283 487 V C 0.427 176.532 176.094 0.019 0.000 1.305 487 V CA 0.790 63.104 62.300 0.023 0.000 1.153 487 V CB -0.720 31.122 31.823 0.031 0.000 0.950 487 V HN 0.464 nan 8.190 nan 0.000 0.432 488 D N 1.594 122.003 120.400 0.015 0.000 2.686 488 D HA -0.139 4.502 4.640 0.002 0.000 0.235 488 D C 1.328 177.636 176.300 0.014 0.000 1.160 488 D CA 1.514 55.521 54.000 0.012 0.000 0.645 488 D CB -1.431 39.375 40.800 0.009 0.000 1.039 488 D HN 1.478 nan 8.370 nan 0.000 0.423 489 G N -1.230 107.581 108.800 0.017 0.000 2.225 489 G HA2 -0.100 3.861 3.960 0.002 0.000 0.267 489 G HA3 -0.100 3.861 3.960 0.002 0.000 0.267 489 G C 0.571 175.482 174.900 0.019 0.000 1.024 489 G CA 0.684 45.795 45.100 0.018 0.000 0.784 489 G HN 1.429 nan 8.290 nan 0.000 0.507 490 A N 0.081 122.913 122.820 0.021 0.000 2.567 490 A HA 0.513 4.834 4.320 0.002 0.000 0.240 490 A C 0.145 177.742 177.584 0.022 0.000 1.053 490 A CA 0.241 52.291 52.037 0.020 0.000 0.755 490 A CB 0.346 19.359 19.000 0.022 0.000 0.978 490 A HN 0.200 nan 8.150 nan 0.000 0.507 491 P HA -0.168 nan 4.420 nan 0.000 0.216 491 P C 1.309 178.622 177.300 0.022 0.000 1.150 491 P CA 1.941 65.052 63.100 0.019 0.000 0.843 491 P CB 0.071 31.780 31.700 0.015 0.000 0.787 492 S N -1.958 113.757 115.700 0.025 0.000 2.710 492 S HA 0.127 4.598 4.470 0.002 0.000 0.224 492 S C 1.224 175.846 174.600 0.038 0.000 0.948 492 S CA -0.122 58.095 58.200 0.029 0.000 0.949 492 S CB -0.540 62.676 63.200 0.027 0.000 0.778 492 S HN -0.017 nan 8.310 nan 0.000 0.498 493 R N 0.992 121.516 120.500 0.040 0.000 2.546 493 R HA 0.402 4.743 4.340 0.002 0.000 0.320 493 R C -0.524 175.812 176.300 0.059 0.000 1.021 493 R CA -0.043 56.089 56.100 0.054 0.000 1.088 493 R CB 0.456 30.787 30.300 0.051 0.000 1.278 493 R HN 0.283 nan 8.270 nan 0.000 0.557 494 S N 1.218 116.944 115.700 0.043 0.000 2.509 494 S HA 0.580 5.051 4.470 0.002 0.000 0.297 494 S C 0.524 175.127 174.600 0.006 0.000 1.118 494 S CA -0.740 57.481 58.200 0.036 0.000 1.074 494 S CB 1.783 64.998 63.200 0.026 0.000 1.038 494 S HN 0.277 nan 8.310 nan 0.000 0.498 495 I N -0.719 119.840 120.570 -0.018 0.000 3.709 495 I HA 0.730 4.901 4.170 0.002 0.000 0.274 495 I C -1.017 175.057 176.117 -0.072 0.000 1.240 495 I CA -0.972 60.254 61.300 -0.122 0.000 1.076 495 I CB 1.078 38.857 38.000 -0.369 0.000 1.389 495 I HN 0.252 nan 8.210 nan 0.000 0.529 496 D N 0.660 120.990 120.400 -0.117 0.000 2.342 496 D HA 0.427 5.068 4.640 0.002 0.000 0.243 496 D C -1.609 174.647 176.300 -0.075 0.000 1.019 496 D CA -0.072 53.893 54.000 -0.058 0.000 0.864 496 D CB 2.247 43.013 40.800 -0.057 0.000 1.315 496 D HN 0.673 nan 8.370 nan 0.000 0.468 497 C N 3.192 122.477 119.300 -0.025 0.000 2.364 497 C HA 0.642 5.103 4.460 0.002 0.000 0.324 497 C C -0.419 174.564 174.990 -0.011 0.000 1.234 497 C CA -0.692 58.240 59.018 -0.144 0.000 1.417 497 C CB -0.248 27.443 27.740 -0.081 0.000 2.101 497 C HN 0.653 nan 8.230 nan 0.000 0.466 498 M N 6.349 125.844 119.600 -0.176 0.000 2.129 498 M HA 0.514 4.995 4.480 0.002 0.000 0.348 498 M C -1.001 175.061 176.300 -0.397 0.000 1.116 498 M CA -0.634 54.562 55.300 -0.174 0.000 1.022 498 M CB 1.017 33.525 32.600 -0.155 0.000 1.599 498 M HN 0.767 nan 8.290 nan 0.000 0.449 499 L N 7.360 128.185 121.223 -0.663 0.000 2.281 499 L HA 0.502 4.843 4.340 0.002 0.000 0.285 499 L C -1.177 175.369 176.870 -0.541 0.000 1.074 499 L CA 0.204 54.489 54.840 -0.924 0.000 0.817 499 L CB 0.483 41.619 42.059 -1.539 0.000 1.168 499 L HN 0.642 nan 8.230 nan 0.000 0.434 500 I N 6.391 126.684 120.570 -0.463 0.000 2.354 500 I HA 0.351 4.522 4.170 0.002 0.000 0.292 500 I C -0.448 175.459 176.117 -0.349 0.000 0.989 500 I CA -0.505 60.603 61.300 -0.321 0.000 1.188 500 I CB 1.337 39.203 38.000 -0.224 0.000 1.342 500 I HN 0.476 nan 8.210 nan 0.000 0.457 501 I N 6.488 126.853 120.570 -0.342 0.000 2.339 501 I HA 0.279 4.450 4.170 0.002 0.000 0.290 501 I C 0.072 176.026 176.117 -0.272 0.000 0.994 501 I CA -0.342 60.702 61.300 -0.427 0.000 1.191 501 I CB 0.749 38.325 38.000 -0.706 0.000 1.343 501 I HN 0.604 nan 8.210 nan 0.000 0.458 502 N N 3.332 121.918 118.700 -0.190 0.000 2.735 502 N HA -0.221 4.520 4.740 0.002 0.000 0.248 502 N C 0.053 175.523 175.510 -0.067 0.000 1.083 502 N CA 0.739 53.741 53.050 -0.080 0.000 0.703 502 N CB -0.967 37.507 38.487 -0.021 0.000 1.005 502 N HN 0.646 nan 8.380 nan 0.000 0.550 503 K N 1.441 121.790 120.400 -0.085 0.000 2.412 503 K HA 0.133 4.454 4.320 0.002 0.000 0.284 503 K C -2.192 174.379 176.600 -0.049 0.000 1.046 503 K CA -0.992 55.257 56.287 -0.065 0.000 0.999 503 K CB 0.597 33.052 32.500 -0.075 0.000 0.941 503 K HN -0.073 nan 8.250 nan 0.000 0.474 504 P HA 0.011 nan 4.420 nan 0.000 0.268 504 P C -1.408 175.872 177.300 -0.033 0.000 1.204 504 P CA 0.150 63.227 63.100 -0.038 0.000 0.768 504 P CB 0.656 32.336 31.700 -0.035 0.000 0.842 505 K N 2.246 122.627 120.400 -0.032 0.000 2.565 505 K HA 0.482 4.803 4.320 0.002 0.000 0.249 505 K C 0.770 177.353 176.600 -0.028 0.000 0.958 505 K CA -0.285 55.986 56.287 -0.027 0.000 0.806 505 K CB 1.139 33.623 32.500 -0.027 0.000 1.194 505 K HN 0.619 nan 8.250 nan 0.000 0.434 506 G N 1.892 110.677 108.800 -0.024 0.000 2.685 506 G HA2 -0.382 3.579 3.960 0.002 0.000 0.329 506 G HA3 -0.382 3.579 3.960 0.002 0.000 0.329 506 G C 0.612 175.497 174.900 -0.027 0.000 1.271 506 G CA 1.009 46.095 45.100 -0.023 0.000 1.003 506 G HN 1.133 nan 8.290 nan 0.000 0.549 507 V N -1.484 118.415 119.914 -0.025 0.000 3.376 507 V HA 0.761 4.882 4.120 0.002 0.000 0.313 507 V C 1.274 177.351 176.094 -0.030 0.000 1.393 507 V CA 0.810 63.094 62.300 -0.027 0.000 1.125 507 V CB -0.298 31.515 31.823 -0.017 0.000 1.037 507 V HN 2.025 nan 8.190 nan 0.000 0.440 508 A N 0.789 123.592 122.820 -0.028 0.000 2.462 508 A HA 0.462 4.783 4.320 0.002 0.000 0.243 508 A C 1.327 178.875 177.584 -0.059 0.000 1.076 508 A CA 0.838 52.865 52.037 -0.015 0.000 0.773 508 A CB 0.292 19.291 19.000 -0.002 0.000 1.010 508 A HN 0.454 nan 8.150 nan 0.000 0.493 509 T N 0.892 115.397 114.554 -0.082 0.000 2.894 509 T HA 0.118 4.469 4.350 0.002 0.000 0.258 509 T C -0.230 174.189 174.700 -0.468 0.000 1.043 509 T CA 1.490 63.406 62.100 -0.306 0.000 1.141 509 T CB -0.249 68.371 68.868 -0.414 0.000 0.873 509 T HN 0.575 nan 8.240 nan 0.000 0.449 510 Y N 1.023 121.372 120.300 0.082 0.000 2.499 510 Y HA 0.560 5.111 4.550 0.002 0.000 0.347 510 Y C 0.231 176.220 175.900 0.149 0.000 0.987 510 Y CA -1.446 56.705 58.100 0.085 0.000 1.044 510 Y CB 1.829 40.336 38.460 0.078 0.000 1.245 510 Y HN -0.065 nan 8.280 nan 0.000 0.461 511 T N 0.268 114.950 114.554 0.213 0.000 2.916 511 T HA 0.802 5.153 4.350 0.002 0.000 0.305 511 T C -1.452 173.267 174.700 0.031 0.000 1.119 511 T CA -0.859 61.317 62.100 0.127 0.000 1.008 511 T CB 1.174 70.047 68.868 0.009 0.000 1.129 511 T HN 0.548 nan 8.240 nan 0.000 0.480 512 L N 2.138 123.381 121.223 0.033 0.000 2.376 512 L HA 0.606 4.947 4.340 0.002 0.000 0.275 512 L C -0.381 176.352 176.870 -0.227 0.000 0.987 512 L CA -0.783 53.966 54.840 -0.151 0.000 0.828 512 L CB 2.418 44.447 42.059 -0.051 0.000 1.249 512 L HN 0.817 nan 8.230 nan 0.000 0.409 513 T N 2.632 116.964 114.554 -0.370 0.000 2.792 513 T HA 0.525 4.876 4.350 0.002 0.000 0.280 513 T C -0.575 173.817 174.700 -0.514 0.000 0.990 513 T CA -0.285 61.641 62.100 -0.290 0.000 0.960 513 T CB 0.690 69.444 68.868 -0.189 0.000 0.939 513 T HN 0.095 nan 8.240 nan 0.000 0.439 514 F N 2.802 122.651 119.950 -0.169 0.000 2.350 514 F HA 0.469 4.996 4.527 0.001 0.000 0.365 514 F C 0.868 176.365 175.800 -0.505 0.000 1.122 514 F CA -0.944 56.834 58.000 -0.369 0.000 1.139 514 F CB 0.740 39.570 39.000 -0.285 0.000 1.220 514 F HN 0.235 nan 8.300 nan 0.000 0.499 515 R N 3.872 124.110 120.500 -0.436 0.000 2.295 515 R HA 0.508 4.849 4.340 0.002 0.000 0.324 515 R C -1.561 174.403 176.300 -0.559 0.000 0.968 515 R CA -0.530 55.346 56.100 -0.372 0.000 0.837 515 R CB 0.578 30.755 30.300 -0.204 0.000 1.133 515 R HN 0.404 nan 8.270 nan 0.000 0.450 516 F N 5.691 125.422 119.950 -0.364 0.000 2.405 516 F HA 0.409 4.937 4.527 0.002 0.000 0.355 516 F C -0.093 175.551 175.800 -0.261 0.000 1.121 516 F CA -0.436 57.340 58.000 -0.374 0.000 1.112 516 F CB 1.010 39.695 39.000 -0.525 0.000 1.126 516 F HN 0.210 nan 8.300 nan 0.000 0.481 517 L N 2.933 124.048 121.223 -0.179 0.000 2.350 517 L HA 0.468 4.809 4.340 0.002 0.000 0.260 517 L C -0.297 176.451 176.870 -0.203 0.000 1.015 517 L CA -1.176 53.603 54.840 -0.102 0.000 0.821 517 L CB 1.806 43.821 42.059 -0.073 0.000 1.370 517 L HN 0.555 nan 8.230 nan 0.000 0.416 518 N N 0.782 119.458 118.700 -0.040 0.000 2.754 518 N HA -0.222 4.519 4.740 0.002 0.000 0.248 518 N C 0.487 175.959 175.510 -0.063 0.000 1.093 518 N CA 0.729 53.764 53.050 -0.026 0.000 0.699 518 N CB -1.393 37.069 38.487 -0.041 0.000 1.016 518 N HN 0.548 nan 8.380 nan 0.000 0.552 519 F N 1.366 121.335 119.950 0.031 0.000 2.236 519 F HA -0.196 4.333 4.527 0.003 0.000 0.302 519 F C 2.193 178.004 175.800 0.017 0.000 1.073 519 F CA 1.672 59.686 58.000 0.022 0.000 1.336 519 F CB -0.278 38.725 39.000 0.004 0.000 1.040 519 F HN 0.317 nan 8.300 nan 0.000 0.507 520 N N 0.783 119.593 118.700 0.182 0.000 2.609 520 N HA -0.142 4.599 4.740 0.002 0.000 0.190 520 N C 1.296 176.846 175.510 0.067 0.000 1.157 520 N CA 0.723 53.836 53.050 0.105 0.000 0.918 520 N CB -0.743 37.793 38.487 0.081 0.000 0.978 520 N HN 0.267 nan 8.380 nan 0.000 0.448 521 R N -0.253 120.280 120.500 0.053 0.000 2.189 521 R HA 0.165 4.506 4.340 0.002 0.000 0.218 521 R C 0.314 176.640 176.300 0.042 0.000 1.074 521 R CA 0.156 56.276 56.100 0.033 0.000 0.991 521 R CB -0.135 30.171 30.300 0.011 0.000 0.883 521 R HN 0.262 nan 8.270 nan 0.000 0.457 522 L N 1.197 122.458 121.223 0.063 0.000 2.456 522 L HA -0.010 4.331 4.340 0.002 0.000 0.272 522 L C 1.551 178.454 176.870 0.054 0.000 1.189 522 L CA -0.115 54.766 54.840 0.068 0.000 0.846 522 L CB 1.252 43.373 42.059 0.104 0.000 1.111 522 L HN 0.143 nan 8.230 nan 0.000 0.475 523 S N 0.233 115.960 115.700 0.045 0.000 2.527 523 S HA 0.261 4.732 4.470 0.002 0.000 0.222 523 S C 0.671 175.290 174.600 0.033 0.000 0.985 523 S CA 0.179 58.400 58.200 0.035 0.000 0.921 523 S CB 0.141 63.358 63.200 0.029 0.000 0.772 523 S HN 0.929 nan 8.310 nan 0.000 0.529 524 G N -0.428 108.396 108.800 0.040 0.000 2.340 524 G HA2 0.474 4.435 3.960 0.002 0.000 0.299 524 G HA3 0.474 4.435 3.960 0.002 0.000 0.299 524 G C -0.389 174.536 174.900 0.041 0.000 1.291 524 G CA -0.487 44.632 45.100 0.033 0.000 0.841 524 G HN 0.501 nan 8.290 nan 0.000 0.500 525 G N -0.547 108.269 108.800 0.027 0.000 2.353 525 G HA2 0.496 4.457 3.960 0.002 0.000 0.239 525 G HA3 0.496 4.457 3.960 0.002 0.000 0.239 525 G C -0.169 174.761 174.900 0.049 0.000 1.295 525 G CA 1.060 46.177 45.100 0.028 0.000 0.884 525 G HN 0.867 nan 8.290 nan 0.000 0.537 526 T N 2.088 116.686 114.554 0.073 0.000 2.952 526 T HA 0.284 4.635 4.350 0.002 0.000 0.305 526 T C -0.335 174.444 174.700 0.132 0.000 1.064 526 T CA -0.623 61.537 62.100 0.100 0.000 1.008 526 T CB 1.887 70.828 68.868 0.123 0.000 1.078 526 T HN 0.484 nan 8.240 nan 0.000 0.459 527 L N 3.242 124.538 121.223 0.123 0.000 2.513 527 L HA 0.291 4.632 4.340 0.002 0.000 0.272 527 L C -0.169 176.845 176.870 0.240 0.000 1.187 527 L CA -0.092 54.834 54.840 0.144 0.000 0.895 527 L CB -0.266 41.850 42.059 0.095 0.000 1.147 527 L HN 0.659 nan 8.230 nan 0.000 0.483 528 F N 6.150 126.153 119.950 0.087 0.000 2.661 528 F HA 0.240 4.768 4.527 0.001 0.000 0.356 528 F C 0.317 176.178 175.800 0.102 0.000 1.244 528 F CA -0.403 57.667 58.000 0.117 0.000 1.290 528 F CB -0.599 38.486 39.000 0.143 0.000 1.677 528 F HN 0.494 nan 8.300 nan 0.000 0.649 529 K N 3.593 124.022 120.400 0.047 0.000 2.530 529 K HA 0.229 4.550 4.320 0.002 0.000 0.230 529 K C -0.104 176.486 176.600 -0.016 0.000 1.002 529 K CA -0.409 55.859 56.287 -0.032 0.000 1.014 529 K CB 0.509 33.018 32.500 0.014 0.000 1.286 529 K HN 0.468 nan 8.250 nan 0.000 0.480 530 T N 0.366 114.884 114.554 -0.060 0.000 2.868 530 T HA 0.156 4.507 4.350 0.002 0.000 0.292 530 T C 0.314 175.047 174.700 0.055 0.000 1.028 530 T CA -0.586 61.543 62.100 0.049 0.000 1.059 530 T CB 0.773 69.739 68.868 0.163 0.000 0.991 530 T HN 0.367 nan 8.240 nan 0.000 0.531 531 D N 0.746 121.191 120.400 0.075 0.000 2.364 531 D HA 0.140 4.781 4.640 0.002 0.000 0.236 531 D C 0.102 176.438 176.300 0.060 0.000 1.221 531 D CA -0.347 53.684 54.000 0.051 0.000 0.891 531 D CB 0.332 41.160 40.800 0.047 0.000 1.190 531 D HN 0.443 nan 8.370 nan 0.000 0.449 532 V N 2.082 122.012 119.914 0.026 0.000 2.446 532 V HA 0.066 4.187 4.120 0.002 0.000 0.276 532 V C 0.410 176.522 176.094 0.031 0.000 1.030 532 V CA 0.020 62.339 62.300 0.031 0.000 1.033 532 V CB -0.275 31.551 31.823 0.005 0.000 0.993 532 V HN 0.204 nan 8.190 nan 0.000 0.477 533 L N 5.069 126.330 121.223 0.063 0.000 2.325 533 L HA 0.684 5.025 4.340 0.002 0.000 0.278 533 L C 0.130 176.944 176.870 -0.093 0.000 1.023 533 L CA -0.277 54.546 54.840 -0.028 0.000 0.811 533 L CB 1.915 44.040 42.059 0.110 0.000 1.249 533 L HN 0.518 nan 8.230 nan 0.000 0.431 534 T N 1.742 116.095 114.554 -0.334 0.000 2.886 534 T HA 0.707 5.057 4.350 0.002 0.000 0.292 534 T C -0.892 173.485 174.700 -0.538 0.000 1.012 534 T CA -0.393 61.559 62.100 -0.246 0.000 0.982 534 T CB 1.250 70.049 68.868 -0.115 0.000 1.018 534 T HN 0.163 nan 8.240 nan 0.000 0.451 535 F N 0.472 120.476 119.950 0.088 0.000 2.640 535 F HA 0.761 5.290 4.527 0.003 0.000 0.324 535 F C 0.358 176.162 175.800 0.006 0.000 1.077 535 F CA -0.855 57.182 58.000 0.062 0.000 0.965 535 F CB 2.430 41.483 39.000 0.088 0.000 1.351 535 F HN 0.344 nan 8.300 nan 0.000 0.487 536 T N 0.852 115.533 114.554 0.211 0.000 2.952 536 T HA 0.587 4.938 4.350 0.002 0.000 0.305 536 T C -1.796 172.975 174.700 0.118 0.000 1.064 536 T CA -0.772 61.355 62.100 0.045 0.000 1.008 536 T CB 1.554 70.448 68.868 0.044 0.000 1.078 536 T HN 0.536 nan 8.240 nan 0.000 0.459 537 Y N -0.708 119.636 120.300 0.074 0.000 2.625 537 Y HA 0.788 5.339 4.550 0.002 0.000 0.338 537 Y C -0.981 175.020 175.900 0.169 0.000 1.123 537 Y CA -1.718 56.447 58.100 0.108 0.000 1.046 537 Y CB 0.257 38.660 38.460 -0.095 0.000 1.299 537 Y HN 0.337 nan 8.280 nan 0.000 0.464 538 V N 2.801 123.056 119.914 0.570 0.000 2.521 538 V HA 0.446 4.567 4.120 0.002 0.000 0.286 538 V C 0.982 177.325 176.094 0.416 0.000 1.034 538 V CA 0.318 62.826 62.300 0.347 0.000 1.045 538 V CB 0.350 32.288 31.823 0.191 0.000 0.974 538 V HN 1.048 nan 8.190 nan 0.000 0.480 539 G N 3.221 112.157 108.800 0.228 0.000 2.569 539 G HA2 0.356 4.317 3.960 0.002 0.000 0.249 539 G HA3 0.356 4.317 3.960 0.002 0.000 0.249 539 G C -0.132 174.851 174.900 0.138 0.000 1.216 539 G CA -0.233 44.981 45.100 0.190 0.000 0.845 539 G HN 0.748 nan 8.290 nan 0.000 0.568 540 E N 0.042 120.297 120.200 0.092 0.000 2.392 540 E HA 0.076 4.427 4.350 0.002 0.000 0.259 540 E C 0.294 176.937 176.600 0.071 0.000 1.108 540 E CA -0.332 56.114 56.400 0.075 0.000 0.916 540 E CB 0.392 30.097 29.700 0.007 0.000 0.989 540 E HN 0.387 nan 8.360 nan 0.000 0.432 541 N N 2.272 121.019 118.700 0.079 0.000 2.524 541 N HA 0.080 4.821 4.740 0.002 0.000 0.283 541 N C -0.325 175.237 175.510 0.087 0.000 1.142 541 N CA -0.336 52.757 53.050 0.072 0.000 0.984 541 N CB 0.983 39.506 38.487 0.060 0.000 1.155 541 N HN 0.546 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.853 119.800 0.088 0.000 2.315 542 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 542 Q CA 0.000 55.870 55.803 0.111 0.000 1.022 542 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481