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_E 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 0.000 177.584 177.584 0.001 0.000 1.274 361 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 361 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 362 P HA 0.697 nan 4.420 nan 0.000 0.274 362 P C -0.698 176.594 177.300 -0.014 0.000 1.246 362 P CA -0.168 62.922 63.100 -0.016 0.000 0.795 362 P CB 1.161 32.849 31.700 -0.021 0.000 1.006 363 I N -1.125 119.427 120.570 -0.031 0.000 2.743 363 I HA 0.300 4.470 4.170 0.000 0.000 0.292 363 I C -1.558 174.491 176.117 -0.114 0.000 1.343 363 I CA -0.196 61.074 61.300 -0.050 0.000 1.038 363 I CB 2.325 40.320 38.000 -0.007 0.000 1.311 363 I HN 0.210 nan 8.210 nan 0.000 0.426 364 T N 7.608 122.051 114.554 -0.185 0.000 2.824 364 T HA 0.581 4.931 4.350 0.000 0.000 0.282 364 T C -0.665 173.799 174.700 -0.393 0.000 0.993 364 T CA -0.415 61.520 62.100 -0.274 0.000 0.967 364 T CB 1.335 69.989 68.868 -0.357 0.000 0.960 364 T HN 0.340 nan 8.240 nan 0.000 0.441 365 L N 4.728 125.699 121.223 -0.419 0.000 2.322 365 L HA 0.795 5.135 4.340 0.000 0.000 0.281 365 L C -0.760 175.713 176.870 -0.661 0.000 1.014 365 L CA -0.859 53.561 54.840 -0.701 0.000 0.815 365 L CB 1.295 42.934 42.059 -0.700 0.000 1.247 365 L HN 0.701 nan 8.230 nan 0.000 0.421 366 W N 1.519 122.102 121.300 -1.194 0.000 3.005 366 W HA 0.339 5.000 4.660 0.000 0.000 0.343 366 W C 0.169 176.303 176.519 -0.641 0.000 1.243 366 W CA -0.777 56.070 57.345 -0.830 0.000 1.186 366 W CB 0.575 29.764 29.460 -0.451 0.000 1.453 366 W HN 0.472 nan 8.180 nan 0.000 0.575 367 T N -0.368 113.968 114.554 -0.363 0.000 3.088 367 T HA 0.424 4.774 4.350 0.000 0.000 0.259 367 T C 1.050 175.357 174.700 -0.654 0.000 1.122 367 T CA 1.068 63.007 62.100 -0.270 0.000 1.095 367 T CB -0.656 68.131 68.868 -0.135 0.000 0.930 367 T HN 1.978 nan 8.240 nan 0.000 0.508 368 G N 2.182 110.028 108.800 -1.590 0.000 2.795 368 G HA2 0.016 3.976 3.960 0.000 0.000 0.664 368 G HA3 0.016 3.976 3.960 0.000 0.000 0.664 368 G C -3.108 171.275 174.900 -0.862 0.000 1.381 368 G CA -0.689 43.382 45.100 -1.714 0.000 0.853 368 G HN 0.448 nan 8.290 nan 0.000 0.545 369 P HA 0.478 nan 4.420 nan 0.000 0.276 369 P C 0.754 177.971 177.300 -0.139 0.000 1.252 369 P CA 1.295 64.272 63.100 -0.206 0.000 0.802 369 P CB 0.702 32.323 31.700 -0.132 0.000 1.035 370 G N 0.710 109.449 108.800 -0.101 0.000 2.367 370 G HA2 -0.136 3.824 3.960 0.000 0.000 0.295 370 G HA3 -0.136 3.824 3.960 0.000 0.000 0.295 370 G C -2.046 172.824 174.900 -0.050 0.000 1.019 370 G CA -0.571 44.486 45.100 -0.072 0.000 1.224 370 G HN 0.540 nan 8.290 nan 0.000 0.510 371 P HA 0.314 nan 4.420 nan 0.000 0.269 371 P C 0.751 178.042 177.300 -0.014 0.000 1.209 371 P CA 0.087 63.180 63.100 -0.012 0.000 0.776 371 P CB 0.873 32.590 31.700 0.030 0.000 0.876 372 S N 1.873 117.566 115.700 -0.012 0.000 2.617 372 S HA 0.276 4.746 4.470 0.000 0.000 0.259 372 S C 0.804 175.397 174.600 -0.011 0.000 1.301 372 S CA -0.812 57.383 58.200 -0.009 0.000 0.984 372 S CB 0.013 63.213 63.200 0.001 0.000 0.954 372 S HN 0.348 nan 8.310 nan 0.000 0.572 373 I N 2.779 123.330 120.570 -0.033 0.000 2.389 373 I HA 0.078 4.248 4.170 0.000 0.000 0.295 373 I C 0.566 176.629 176.117 -0.091 0.000 1.117 373 I CA -0.297 60.963 61.300 -0.066 0.000 1.317 373 I CB -0.536 37.402 38.000 -0.104 0.000 1.431 373 I HN 0.667 nan 8.210 nan 0.000 0.521 374 N N 3.898 122.578 118.700 -0.033 0.000 2.159 374 N HA 0.095 4.835 4.740 0.000 0.000 0.217 374 N C 0.303 175.875 175.510 0.104 0.000 1.223 374 N CA -0.220 52.855 53.050 0.041 0.000 0.896 374 N CB 0.736 39.267 38.487 0.072 0.000 1.064 374 N HN 0.445 nan 8.380 nan 0.000 0.518 375 G N 0.359 109.180 108.800 0.034 0.000 2.415 375 G HA2 0.527 4.487 3.960 0.000 0.000 0.317 375 G HA3 0.527 4.487 3.960 0.000 0.000 0.317 375 G C -1.291 173.590 174.900 -0.031 0.000 1.152 375 G CA -0.517 44.645 45.100 0.103 0.000 0.956 375 G HN 0.105 nan 8.290 nan 0.000 0.458 376 F N 1.825 121.749 119.950 -0.044 0.000 2.396 376 F HA 0.516 5.043 4.527 0.000 0.000 0.343 376 F C 0.685 176.403 175.800 -0.136 0.000 1.104 376 F CA -0.351 57.597 58.000 -0.086 0.000 1.161 376 F CB 1.701 40.669 39.000 -0.053 0.000 1.146 376 F HN 0.148 nan 8.300 nan 0.000 0.522 377 I N 4.003 124.519 120.570 -0.090 0.000 2.447 377 I HA 0.215 4.385 4.170 0.000 0.000 0.287 377 I C -0.648 175.431 176.117 -0.063 0.000 1.023 377 I CA -0.894 60.300 61.300 -0.177 0.000 1.083 377 I CB 1.454 39.096 38.000 -0.595 0.000 1.245 377 I HN 0.602 nan 8.210 nan 0.000 0.434 378 N N 5.203 123.906 118.700 0.004 0.000 2.725 378 N HA -0.199 4.541 4.740 0.000 0.000 0.251 378 N C -0.426 175.124 175.510 0.067 0.000 1.031 378 N CA 1.215 54.282 53.050 0.028 0.000 0.720 378 N CB -0.908 37.589 38.487 0.016 0.000 0.930 378 N HN 0.826 nan 8.380 nan 0.000 0.543 379 D N -3.005 117.475 120.400 0.135 0.000 3.012 379 D HA -0.164 4.476 4.640 0.000 0.000 0.222 379 D C -0.558 175.940 176.300 0.330 0.000 1.167 379 D CA 1.543 55.676 54.000 0.223 0.000 0.854 379 D CB -1.624 39.228 40.800 0.086 0.000 1.107 379 D HN 0.459 nan 8.370 nan 0.000 0.421 380 T N 0.749 115.432 114.554 0.214 0.000 2.848 380 T HA 0.466 4.816 4.350 0.000 0.000 0.285 380 T C -2.679 171.805 174.700 -0.360 0.000 0.995 380 T CA -1.306 60.782 62.100 -0.019 0.000 0.970 380 T CB 2.994 71.840 68.868 -0.036 0.000 0.976 380 T HN -0.210 nan 8.240 nan 0.000 0.441 381 P HA 0.250 nan 4.420 nan 0.000 0.281 381 P C 0.595 177.653 177.300 -0.403 0.000 1.286 381 P CA -0.330 62.242 63.100 -0.879 0.000 0.772 381 P CB 0.727 31.868 31.700 -0.932 0.000 0.862 382 V N 1.129 120.841 119.914 -0.336 0.000 3.426 382 V HA 0.309 4.429 4.120 0.000 0.000 0.271 382 V C 0.432 176.442 176.094 -0.140 0.000 1.530 382 V CA 0.257 62.427 62.300 -0.216 0.000 1.021 382 V CB 0.088 31.756 31.823 -0.259 0.000 0.824 382 V HN 0.165 nan 8.190 nan 0.000 0.432 383 I N 2.086 122.581 120.570 -0.126 0.000 2.378 383 I HA 0.538 4.708 4.170 0.000 0.000 0.291 383 I C 0.018 176.179 176.117 0.074 0.000 0.992 383 I CA -0.705 60.624 61.300 0.049 0.000 1.154 383 I CB 1.570 39.655 38.000 0.142 0.000 1.315 383 I HN 0.199 nan 8.210 nan 0.000 0.448 384 R N 4.425 124.983 120.500 0.097 0.000 2.248 384 R HA 0.401 4.741 4.340 0.000 0.000 0.328 384 R C -0.975 175.374 176.300 0.082 0.000 1.067 384 R CA -0.251 55.887 56.100 0.065 0.000 0.924 384 R CB 0.570 30.889 30.300 0.033 0.000 1.013 384 R HN 0.555 nan 8.270 nan 0.000 0.454 385 C N 4.697 124.027 119.300 0.050 0.000 2.271 385 C HA 0.254 4.714 4.460 0.000 0.000 0.323 385 C C -0.142 174.752 174.990 -0.161 0.000 1.245 385 C CA -1.061 57.897 59.018 -0.101 0.000 1.548 385 C CB -0.738 27.052 27.740 0.084 0.000 2.214 385 C HN 0.707 nan 8.230 nan 0.000 0.477 386 F N 4.998 124.721 119.950 -0.378 0.000 2.421 386 F HA 0.685 5.212 4.527 0.000 0.000 0.358 386 F C -0.244 175.401 175.800 -0.257 0.000 1.115 386 F CA -0.462 57.384 58.000 -0.257 0.000 1.160 386 F CB 0.112 38.981 39.000 -0.218 0.000 1.123 386 F HN 0.478 nan 8.300 nan 0.000 0.508 387 I N 6.622 126.767 120.570 -0.709 0.000 2.533 387 I HA 0.318 4.488 4.170 0.000 0.000 0.290 387 I C -1.276 174.662 176.117 -0.299 0.000 1.056 387 I CA -0.692 60.409 61.300 -0.332 0.000 1.057 387 I CB 1.964 40.001 38.000 0.061 0.000 1.240 387 I HN 0.604 nan 8.210 nan 0.000 0.423 388 C N 7.630 126.862 119.300 -0.113 0.000 2.446 388 C HA 0.597 5.057 4.460 0.000 0.000 0.329 388 C C -0.789 174.268 174.990 0.111 0.000 1.166 388 C CA -0.530 58.495 59.018 0.011 0.000 1.341 388 C CB 0.354 28.123 27.740 0.050 0.000 1.970 388 C HN 0.696 nan 8.230 nan 0.000 0.452 389 L N 6.127 127.410 121.223 0.101 0.000 2.277 389 L HA 0.410 4.750 4.340 0.000 0.000 0.284 389 L C 0.208 177.045 176.870 -0.056 0.000 1.028 389 L CA 0.190 55.070 54.840 0.067 0.000 0.835 389 L CB 1.417 43.563 42.059 0.145 0.000 1.215 389 L HN 0.629 nan 8.230 nan 0.000 0.425 390 T N 2.444 116.957 114.554 -0.070 0.000 2.756 390 T HA 0.329 4.679 4.350 0.000 0.000 0.290 390 T C -0.105 174.535 174.700 -0.100 0.000 0.985 390 T CA -0.499 61.543 62.100 -0.096 0.000 0.955 390 T CB 1.085 69.906 68.868 -0.079 0.000 0.930 390 T HN 0.338 nan 8.240 nan 0.000 0.451 391 R N 3.600 124.045 120.500 -0.092 0.000 2.221 391 R HA 0.339 4.679 4.340 0.000 0.000 0.327 391 R C -0.228 176.041 176.300 -0.051 0.000 1.033 391 R CA -0.124 55.930 56.100 -0.075 0.000 0.887 391 R CB 0.101 30.368 30.300 -0.055 0.000 1.057 391 R HN 0.518 nan 8.270 nan 0.000 0.455 392 D N 1.320 121.693 120.400 -0.045 0.000 2.350 392 D HA 0.033 4.673 4.640 0.000 0.000 0.272 392 D C 1.026 177.315 176.300 -0.018 0.000 1.204 392 D CA 0.561 54.545 54.000 -0.028 0.000 1.124 392 D CB 0.272 41.057 40.800 -0.025 0.000 1.189 392 D HN 0.567 nan 8.370 nan 0.000 0.556 393 S N 0.045 115.737 115.700 -0.013 0.000 2.356 393 S HA -0.204 4.266 4.470 0.000 0.000 0.223 393 S C 1.442 176.043 174.600 0.001 0.000 1.032 393 S CA 1.917 60.114 58.200 -0.005 0.000 1.005 393 S CB -0.102 63.095 63.200 -0.005 0.000 0.867 393 S HN 0.390 nan 8.310 nan 0.000 0.449 394 N N -0.526 118.174 118.700 0.000 0.000 2.428 394 N HA 0.327 5.067 4.740 0.000 0.000 0.249 394 N C -0.194 175.322 175.510 0.009 0.000 1.092 394 N CA -0.038 53.019 53.050 0.011 0.000 0.833 394 N CB 0.218 38.714 38.487 0.016 0.000 1.575 394 N HN 0.349 nan 8.380 nan 0.000 0.476 395 L N 1.189 122.404 121.223 -0.013 0.000 2.360 395 L HA 0.554 4.894 4.340 0.000 0.000 0.271 395 L C -0.487 176.311 176.870 -0.121 0.000 1.057 395 L CA -1.129 53.685 54.840 -0.044 0.000 0.803 395 L CB 2.054 44.094 42.059 -0.032 0.000 1.207 395 L HN -0.219 nan 8.230 nan 0.000 0.445 396 V N 0.527 120.275 119.914 -0.276 0.000 2.435 396 V HA 0.329 4.449 4.120 0.000 0.000 0.290 396 V C 0.021 175.867 176.094 -0.413 0.000 1.030 396 V CA -0.491 61.567 62.300 -0.404 0.000 0.881 396 V CB 1.646 33.050 31.823 -0.698 0.000 0.983 396 V HN 0.753 nan 8.190 nan 0.000 0.445 397 T N 4.400 118.825 114.554 -0.214 0.000 2.749 397 T HA 0.439 4.789 4.350 0.000 0.000 0.287 397 T C -0.153 174.525 174.700 -0.036 0.000 0.970 397 T CA -0.307 61.729 62.100 -0.107 0.000 0.980 397 T CB 1.340 70.182 68.868 -0.043 0.000 0.924 397 T HN 0.358 nan 8.240 nan 0.000 0.456 398 V N 5.219 125.175 119.914 0.070 0.000 2.385 398 V HA 0.336 4.456 4.120 0.000 0.000 0.269 398 V C 0.452 176.703 176.094 0.262 0.000 1.043 398 V CA -0.765 61.685 62.300 0.250 0.000 0.906 398 V CB 0.701 32.796 31.823 0.454 0.000 0.995 398 V HN 0.809 nan 8.190 nan 0.000 0.467 399 N N 3.875 122.705 118.700 0.218 0.000 2.442 399 N HA 0.706 5.446 4.740 0.000 0.000 0.274 399 N C -0.937 174.698 175.510 0.209 0.000 1.002 399 N CA -0.104 53.065 53.050 0.197 0.000 0.910 399 N CB 2.069 40.663 38.487 0.179 0.000 1.244 399 N HN 0.777 nan 8.380 nan 0.000 0.492 400 A N 1.983 124.919 122.820 0.194 0.000 2.515 400 A HA 0.723 5.043 4.320 0.000 0.000 0.298 400 A C -1.026 176.520 177.584 -0.063 0.000 1.059 400 A CA -0.566 51.479 52.037 0.014 0.000 0.698 400 A CB 1.363 20.319 19.000 -0.074 0.000 1.289 400 A HN 0.645 nan 8.150 nan 0.000 0.404 401 S N -0.140 115.358 115.700 -0.335 0.000 2.588 401 S HA 0.917 5.387 4.470 0.000 0.000 0.275 401 S C -1.178 172.953 174.600 -0.782 0.000 1.130 401 S CA -0.647 57.350 58.200 -0.338 0.000 0.855 401 S CB 1.157 64.300 63.200 -0.094 0.000 1.116 401 S HN 0.736 nan 8.310 nan 0.000 0.472 402 F N -0.099 119.822 119.950 -0.048 0.000 2.578 402 F HA 0.702 5.229 4.527 0.000 0.000 0.311 402 F C -0.760 174.920 175.800 -0.199 0.000 1.094 402 F CA -0.946 56.992 58.000 -0.103 0.000 0.923 402 F CB 2.450 41.372 39.000 -0.131 0.000 1.230 402 F HN 0.473 nan 8.300 nan 0.000 0.450 403 V N 2.008 121.972 119.914 0.083 0.000 2.482 403 V HA 0.599 4.719 4.120 0.000 0.000 0.295 403 V C 0.194 176.411 176.094 0.204 0.000 1.026 403 V CA -0.959 61.381 62.300 0.068 0.000 0.856 403 V CB 1.599 33.440 31.823 0.029 0.000 1.001 403 V HN 0.954 nan 8.190 nan 0.000 0.424 404 G N 3.686 112.718 108.800 0.387 0.000 2.398 404 G HA2 0.495 4.455 3.960 0.000 0.000 0.246 404 G HA3 0.495 4.455 3.960 0.000 0.000 0.246 404 G C -0.381 174.634 174.900 0.191 0.000 1.289 404 G CA -0.038 45.297 45.100 0.393 0.000 0.869 404 G HN 0.576 nan 8.290 nan 0.000 0.543 405 E N 0.264 120.538 120.200 0.123 0.000 2.339 405 E HA 0.612 4.962 4.350 0.000 0.000 0.262 405 E C 0.970 177.605 176.600 0.058 0.000 0.934 405 E CA 0.173 56.610 56.400 0.062 0.000 0.802 405 E CB 1.656 31.367 29.700 0.018 0.000 1.275 405 E HN 0.896 nan 8.360 nan 0.000 0.427 406 G N 0.963 109.777 108.800 0.023 0.000 2.622 406 G HA2 -0.385 3.575 3.960 0.000 0.000 0.307 406 G HA3 -0.385 3.575 3.960 0.000 0.000 0.307 406 G C 0.864 175.761 174.900 -0.005 0.000 1.226 406 G CA 0.499 45.604 45.100 0.008 0.000 0.997 406 G HN 0.680 nan 8.290 nan 0.000 0.551 407 G N -1.251 107.534 108.800 -0.025 0.000 2.848 407 G HA2 0.289 4.249 3.960 0.000 0.000 0.208 407 G HA3 0.289 4.249 3.960 0.000 0.000 0.208 407 G C 0.961 175.657 174.900 -0.339 0.000 1.152 407 G CA 1.263 46.266 45.100 -0.162 0.000 0.789 407 G HN 0.580 nan 8.290 nan 0.000 0.531 408 Y N -0.979 119.234 120.300 -0.144 0.000 2.584 408 Y HA 0.332 4.882 4.550 0.000 0.000 0.254 408 Y C 2.300 178.171 175.900 -0.048 0.000 1.177 408 Y CA -0.630 57.358 58.100 -0.187 0.000 1.216 408 Y CB 0.421 38.703 38.460 -0.297 0.000 1.172 408 Y HN 0.084 nan 8.280 nan 0.000 0.529 409 R N 0.223 120.769 120.500 0.076 0.000 2.075 409 R HA -0.035 4.305 4.340 0.000 0.000 0.232 409 R C -0.024 176.348 176.300 0.119 0.000 1.126 409 R CA 1.080 57.245 56.100 0.109 0.000 0.963 409 R CB 0.214 30.547 30.300 0.055 0.000 0.858 409 R HN 0.024 nan 8.270 nan 0.000 0.435 410 I N 2.148 122.744 120.570 0.043 0.000 2.404 410 I HA 0.220 4.390 4.170 0.000 0.000 0.293 410 I C -0.096 176.013 176.117 -0.013 0.000 0.992 410 I CA -0.974 60.353 61.300 0.045 0.000 1.149 410 I CB 1.607 39.612 38.000 0.008 0.000 1.315 410 I HN -0.089 nan 8.210 nan 0.000 0.446 411 V N 2.909 122.857 119.914 0.057 0.000 2.769 411 V HA 0.905 5.025 4.120 0.000 0.000 0.312 411 V C 0.083 176.201 176.094 0.041 0.000 1.058 411 V CA -0.584 61.709 62.300 -0.011 0.000 0.952 411 V CB 1.531 33.417 31.823 0.104 0.000 1.019 411 V HN 0.859 nan 8.190 nan 0.000 0.445 412 S N 1.736 117.417 115.700 -0.031 0.000 2.648 412 S HA 0.699 5.169 4.470 0.000 0.000 0.305 412 S C -2.234 172.404 174.600 0.063 0.000 1.094 412 S CA -1.670 56.538 58.200 0.014 0.000 0.983 412 S CB 1.796 64.973 63.200 -0.038 0.000 1.101 412 S HN 0.541 nan 8.310 nan 0.000 0.514 413 P HA -0.010 nan 4.420 nan 0.000 0.225 413 P C 1.159 178.516 177.300 0.095 0.000 1.148 413 P CA 1.256 64.431 63.100 0.125 0.000 0.779 413 P CB -0.285 31.467 31.700 0.088 0.000 0.780 414 T N -5.127 109.442 114.554 0.025 0.000 3.122 414 T HA 0.110 4.460 4.350 0.000 0.000 0.250 414 T C 0.746 175.404 174.700 -0.070 0.000 1.067 414 T CA -0.385 61.713 62.100 -0.004 0.000 0.966 414 T CB -0.647 68.210 68.868 -0.018 0.000 1.002 414 T HN -0.087 nan 8.240 nan 0.000 0.542 415 Q N 3.457 123.160 119.800 -0.162 0.000 2.286 415 Q HA 0.188 4.528 4.340 0.000 0.000 0.290 415 Q C 0.110 175.933 176.000 -0.295 0.000 1.049 415 Q CA -0.077 55.483 55.803 -0.405 0.000 0.923 415 Q CB 0.436 28.608 28.738 -0.943 0.000 1.183 415 Q HN 0.553 nan 8.270 nan 0.000 0.383 416 S N 4.131 119.725 115.700 -0.177 0.000 2.565 416 S HA 0.215 4.685 4.470 0.000 0.000 0.276 416 S C -0.181 174.483 174.600 0.107 0.000 1.326 416 S CA -0.873 57.324 58.200 -0.005 0.000 1.045 416 S CB 0.653 63.866 63.200 0.023 0.000 0.918 416 S HN 0.709 nan 8.310 nan 0.000 0.505 417 Q N 1.658 121.592 119.800 0.223 0.000 2.421 417 Q HA 0.440 4.780 4.340 0.000 0.000 0.255 417 Q C -0.526 175.675 176.000 0.335 0.000 1.013 417 Q CA -0.292 55.707 55.803 0.327 0.000 0.895 417 Q CB -0.008 28.868 28.738 0.230 0.000 1.271 417 Q HN 0.807 nan 8.270 nan 0.000 0.460 418 F N -2.420 117.675 119.950 0.242 0.000 2.645 418 F HA 0.683 5.210 4.527 0.000 0.000 0.310 418 F C -1.208 174.711 175.800 0.198 0.000 1.102 418 F CA -1.161 56.935 58.000 0.161 0.000 0.952 418 F CB 1.673 40.726 39.000 0.088 0.000 1.326 418 F HN 0.372 nan 8.300 nan 0.000 0.456 419 S N 1.914 117.795 115.700 0.302 0.000 2.472 419 S HA 0.699 5.169 4.470 0.000 0.000 0.303 419 S C -0.865 173.914 174.600 0.297 0.000 1.099 419 S CA -0.734 57.581 58.200 0.191 0.000 1.077 419 S CB 1.316 64.568 63.200 0.086 0.000 1.031 419 S HN 0.591 nan 8.310 nan 0.000 0.487 420 L N 4.330 125.739 121.223 0.311 0.000 2.277 420 L HA 0.534 4.874 4.340 0.000 0.000 0.284 420 L C -0.724 176.286 176.870 0.234 0.000 1.028 420 L CA -0.329 54.698 54.840 0.313 0.000 0.835 420 L CB 0.464 42.779 42.059 0.425 0.000 1.215 420 L HN 0.489 nan 8.230 nan 0.000 0.425 421 I N 3.666 124.309 120.570 0.122 0.000 2.353 421 I HA 0.345 4.515 4.170 0.000 0.000 0.293 421 I C 0.038 176.154 176.117 -0.002 0.000 0.992 421 I CA -0.278 61.042 61.300 0.035 0.000 1.268 421 I CB 1.511 39.506 38.000 -0.007 0.000 1.387 421 I HN 0.528 nan 8.210 nan 0.000 0.478 422 M N 6.038 125.617 119.600 -0.035 0.000 2.180 422 M HA 0.368 4.848 4.480 0.000 0.000 0.350 422 M C -0.578 175.573 176.300 -0.249 0.000 1.125 422 M CA -0.311 54.861 55.300 -0.213 0.000 1.031 422 M CB 1.117 33.614 32.600 -0.173 0.000 1.623 422 M HN 0.486 nan 8.290 nan 0.000 0.451 423 E N 2.938 122.914 120.200 -0.373 0.000 2.166 423 E HA 0.575 4.925 4.350 0.000 0.000 0.275 423 E C -1.511 174.858 176.600 -0.385 0.000 0.941 423 E CA -0.391 55.874 56.400 -0.225 0.000 0.784 423 E CB 1.843 31.463 29.700 -0.132 0.000 1.115 423 E HN 0.403 nan 8.360 nan 0.000 0.399 424 F N 1.656 121.644 119.950 0.064 0.000 2.532 424 F HA 0.183 4.710 4.527 0.000 0.000 0.321 424 F C 0.598 176.495 175.800 0.161 0.000 1.089 424 F CA -1.130 56.955 58.000 0.142 0.000 0.926 424 F CB 1.310 40.437 39.000 0.212 0.000 1.168 424 F HN 0.433 nan 8.300 nan 0.000 0.459 425 D N 0.745 121.345 120.400 0.334 0.000 2.356 425 D HA -0.010 4.630 4.640 0.000 0.000 0.258 425 D C 1.006 177.412 176.300 0.178 0.000 1.279 425 D CA -0.320 53.789 54.000 0.182 0.000 1.016 425 D CB 0.289 41.188 40.800 0.164 0.000 1.107 425 D HN 0.595 nan 8.370 nan 0.000 0.544 426 Q N -0.692 119.012 119.800 -0.159 0.000 2.488 426 Q HA -0.064 4.276 4.340 0.000 0.000 0.211 426 Q C 0.436 176.289 176.000 -0.246 0.000 0.967 426 Q CA 0.888 56.523 55.803 -0.281 0.000 0.926 426 Q CB -0.417 27.985 28.738 -0.560 0.000 0.992 426 Q HN 0.529 nan 8.270 nan 0.000 0.506 427 F N 0.142 120.265 119.950 0.287 0.000 2.639 427 F HA 0.486 5.013 4.527 0.000 0.000 0.302 427 F C 1.328 177.309 175.800 0.303 0.000 1.097 427 F CA -0.169 57.980 58.000 0.249 0.000 1.294 427 F CB 0.615 39.720 39.000 0.175 0.000 1.027 427 F HN 0.173 nan 8.300 nan 0.000 0.550 428 G N 0.746 109.813 108.800 0.445 0.000 2.147 428 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 428 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 428 G C 0.034 175.342 174.900 0.679 0.000 1.005 428 G CA -0.362 44.972 45.100 0.390 0.000 0.713 428 G HN 0.413 nan 8.290 nan 0.000 0.515 429 Q N -0.595 119.619 119.800 0.691 0.000 2.274 429 Q HA 0.595 4.935 4.340 0.000 0.000 0.256 429 Q C 0.384 176.715 176.000 0.552 0.000 0.927 429 Q CA -0.978 55.252 55.803 0.713 0.000 0.939 429 Q CB 1.905 30.957 28.738 0.523 0.000 1.201 429 Q HN 0.307 nan 8.270 nan 0.000 0.426 430 L N 3.120 124.605 121.223 0.437 0.000 2.540 430 L HA 0.015 4.355 4.340 0.000 0.000 0.276 430 L C -0.512 176.315 176.870 -0.071 0.000 1.212 430 L CA 1.276 56.007 54.840 -0.182 0.000 0.893 430 L CB 0.198 41.992 42.059 -0.442 0.000 1.138 430 L HN 0.659 nan 8.230 nan 0.000 0.491 431 M N 2.683 122.173 119.600 -0.184 0.000 2.371 431 M HA 0.225 4.705 4.480 0.000 0.000 0.301 431 M C 1.361 177.587 176.300 -0.124 0.000 1.173 431 M CA -0.053 55.194 55.300 -0.089 0.000 1.020 431 M CB 1.576 34.132 32.600 -0.074 0.000 1.490 431 M HN 0.732 nan 8.290 nan 0.000 0.485 432 S N -1.950 113.701 115.700 -0.081 0.000 2.562 432 S HA -0.043 4.427 4.470 0.000 0.000 0.221 432 S C 1.226 175.744 174.600 -0.137 0.000 0.975 432 S CA 0.780 58.922 58.200 -0.097 0.000 0.918 432 S CB -0.814 62.349 63.200 -0.063 0.000 0.772 432 S HN 0.869 nan 8.310 nan 0.000 0.531 433 T N -1.505 112.971 114.554 -0.131 0.000 3.037 433 T HA 0.368 4.718 4.350 0.000 0.000 0.251 433 T C 1.109 175.726 174.700 -0.138 0.000 1.079 433 T CA 0.224 62.250 62.100 -0.125 0.000 1.067 433 T CB -0.282 68.533 68.868 -0.089 0.000 0.948 433 T HN 0.425 nan 8.240 nan 0.000 0.496 434 G N 1.089 109.796 108.800 -0.154 0.000 2.580 434 G HA2 0.334 4.294 3.960 0.000 0.000 0.278 434 G HA3 0.334 4.294 3.960 0.000 0.000 0.278 434 G C 0.350 175.185 174.900 -0.109 0.000 1.212 434 G CA -0.699 44.326 45.100 -0.126 0.000 0.939 434 G HN 0.230 nan 8.290 nan 0.000 0.513 435 N N -1.212 117.474 118.700 -0.023 0.000 2.309 435 N HA -0.020 4.720 4.740 0.000 0.000 0.182 435 N C 0.332 175.931 175.510 0.148 0.000 1.018 435 N CA 0.777 53.872 53.050 0.075 0.000 0.876 435 N CB 0.034 38.606 38.487 0.141 0.000 0.972 435 N HN 0.349 nan 8.380 nan 0.000 0.434 436 I N 0.928 121.532 120.570 0.057 0.000 2.382 436 I HA 0.283 4.453 4.170 0.000 0.000 0.286 436 I C -0.839 175.194 176.117 -0.140 0.000 1.002 436 I CA -0.862 60.452 61.300 0.023 0.000 1.135 436 I CB 1.357 39.371 38.000 0.024 0.000 1.288 436 I HN 0.142 nan 8.210 nan 0.000 0.448 437 N N 1.977 120.604 118.700 -0.122 0.000 2.972 437 N HA 0.257 4.997 4.740 0.000 0.000 0.262 437 N C 0.210 175.648 175.510 -0.119 0.000 1.478 437 N CA -0.790 52.149 53.050 -0.185 0.000 0.841 437 N CB 0.870 39.251 38.487 -0.177 0.000 1.512 437 N HN 0.284 nan 8.380 nan 0.000 0.548 438 S N -2.327 113.316 115.700 -0.094 0.000 2.595 438 S HA -0.109 4.361 4.470 0.000 0.000 0.235 438 S C 1.203 175.834 174.600 0.053 0.000 0.974 438 S CA 0.849 59.055 58.200 0.010 0.000 0.942 438 S CB -1.420 61.805 63.200 0.043 0.000 0.766 438 S HN 0.818 nan 8.310 nan 0.000 0.536 439 T N -2.019 112.554 114.554 0.031 0.000 3.118 439 T HA 0.091 4.441 4.350 0.000 0.000 0.260 439 T C 0.726 175.486 174.700 0.100 0.000 1.139 439 T CA 0.584 62.722 62.100 0.064 0.000 1.085 439 T CB -0.283 68.617 68.868 0.054 0.000 0.934 439 T HN 0.316 nan 8.240 nan 0.000 0.518 440 T N 1.642 116.261 114.554 0.107 0.000 2.952 440 T HA 0.408 4.758 4.350 0.000 0.000 0.286 440 T C -0.344 174.449 174.700 0.155 0.000 1.024 440 T CA -0.474 61.699 62.100 0.121 0.000 1.029 440 T CB 1.233 70.171 68.868 0.117 0.000 1.094 440 T HN 0.212 nan 8.240 nan 0.000 0.515 441 T N 4.381 119.013 114.554 0.129 0.000 2.793 441 T HA 0.188 4.538 4.350 0.000 0.000 0.289 441 T C -0.959 173.878 174.700 0.229 0.000 0.956 441 T CA 0.243 62.420 62.100 0.129 0.000 1.177 441 T CB -0.340 68.550 68.868 0.036 0.000 0.897 441 T HN 0.429 nan 8.240 nan 0.000 0.533 442 W N 2.522 123.829 121.300 0.011 0.000 3.573 442 W HA 0.495 5.155 4.660 0.000 0.000 0.306 442 W C -0.384 176.160 176.519 0.041 0.000 1.227 442 W CA -0.601 56.749 57.345 0.008 0.000 1.212 442 W CB 1.727 31.202 29.460 0.024 0.000 1.331 442 W HN 0.949 nan 8.180 nan 0.000 0.524 443 G N 2.510 110.858 108.800 -0.753 0.000 2.323 443 G HA2 0.121 4.081 3.960 0.000 0.000 0.291 443 G HA3 0.121 4.081 3.960 0.000 0.000 0.291 443 G C -1.733 172.838 174.900 -0.549 0.000 1.278 443 G CA -0.993 43.776 45.100 -0.551 0.000 0.860 443 G HN 0.479 nan 8.290 nan 0.000 0.504 444 E N 0.193 120.239 120.200 -0.257 0.000 2.338 444 E HA 0.404 4.754 4.350 0.000 0.000 0.272 444 E C -0.081 176.456 176.600 -0.106 0.000 1.029 444 E CA -0.459 55.815 56.400 -0.210 0.000 0.872 444 E CB 0.740 30.478 29.700 0.063 0.000 1.015 444 E HN 0.459 nan 8.360 nan 0.000 0.417 445 K N 5.756 125.955 120.400 -0.335 0.000 2.262 445 K HA 0.289 4.609 4.320 0.000 0.000 0.282 445 K C -2.408 174.051 176.600 -0.235 0.000 1.066 445 K CA -2.060 53.954 56.287 -0.455 0.000 0.901 445 K CB 0.834 32.566 32.500 -1.280 0.000 1.089 445 K HN 0.290 nan 8.250 nan 0.000 0.476 446 P HA -0.020 nan 4.420 nan 0.000 0.271 446 P C -1.109 176.184 177.300 -0.012 0.000 1.216 446 P CA -0.386 62.712 63.100 -0.003 0.000 0.776 446 P CB 0.374 32.100 31.700 0.044 0.000 0.881 447 W N 2.982 124.216 121.300 -0.110 0.000 2.295 447 W HA 0.317 4.977 4.660 -0.000 0.000 0.335 447 W C 1.267 177.747 176.519 -0.065 0.000 1.351 447 W CA 2.310 59.596 57.345 -0.099 0.000 1.273 447 W CB -0.054 29.360 29.460 -0.076 0.000 1.214 447 W HN 0.804 nan 8.180 nan 0.000 0.563 448 G N 3.182 111.658 108.800 -0.540 0.000 2.232 448 G HA2 -0.299 3.661 3.960 0.000 0.000 0.226 448 G HA3 -0.299 3.661 3.960 0.000 0.000 0.226 448 G C -0.373 174.398 174.900 -0.215 0.000 0.996 448 G CA 0.213 45.071 45.100 -0.402 0.000 0.626 448 G HN 1.077 nan 8.290 nan 0.000 0.509 449 N N -1.488 117.121 118.700 -0.151 0.000 2.934 449 N HA 0.553 5.293 4.740 0.000 0.000 0.253 449 N C -0.334 175.172 175.510 -0.006 0.000 1.466 449 N CA -0.769 52.243 53.050 -0.062 0.000 0.858 449 N CB 0.271 38.757 38.487 -0.002 0.000 1.459 449 N HN -0.137 nan 8.380 nan 0.000 0.532 450 N N -0.788 117.977 118.700 0.108 0.000 2.273 450 N HA 0.111 4.851 4.740 0.000 0.000 0.231 450 N C -0.485 175.255 175.510 0.383 0.000 1.134 450 N CA 0.026 53.279 53.050 0.338 0.000 0.856 450 N CB -0.015 38.640 38.487 0.280 0.000 1.068 450 N HN 0.806 nan 8.380 nan 0.000 0.510 451 T N -2.150 112.556 114.554 0.254 0.000 2.788 451 T HA 0.410 4.760 4.350 0.000 0.000 0.287 451 T C 0.377 175.279 174.700 0.336 0.000 1.007 451 T CA -0.451 61.774 62.100 0.209 0.000 1.005 451 T CB 1.372 70.316 68.868 0.126 0.000 1.012 451 T HN -0.191 nan 8.240 nan 0.000 0.530 452 V N 2.549 122.588 119.914 0.209 0.000 2.376 452 V HA 0.326 4.446 4.120 0.000 0.000 0.287 452 V C -0.377 175.801 176.094 0.140 0.000 1.015 452 V CA -0.856 61.564 62.300 0.200 0.000 0.834 452 V CB 1.257 33.096 31.823 0.028 0.000 1.001 452 V HN 0.822 nan 8.190 nan 0.000 0.428 453 Q N 6.934 126.824 119.800 0.150 0.000 2.390 453 Q HA 0.306 4.646 4.340 0.000 0.000 0.249 453 Q C -1.765 174.389 176.000 0.257 0.000 0.996 453 Q CA -1.931 53.972 55.803 0.168 0.000 0.899 453 Q CB 2.062 30.895 28.738 0.159 0.000 1.216 453 Q HN 0.469 nan 8.270 nan 0.000 0.465 454 P HA -0.031 nan 4.420 nan 0.000 0.240 454 P C 0.303 177.819 177.300 0.361 0.000 1.190 454 P CA 0.146 63.457 63.100 0.352 0.000 0.781 454 P CB 0.579 32.417 31.700 0.231 0.000 0.931 455 R N 1.991 122.607 120.500 0.194 0.000 2.404 455 R HA 0.164 4.504 4.340 0.000 0.000 0.315 455 R C -2.128 174.003 176.300 -0.283 0.000 1.032 455 R CA -1.358 54.744 56.100 0.003 0.000 0.992 455 R CB -0.213 30.084 30.300 -0.004 0.000 0.959 455 R HN 0.059 nan 8.270 nan 0.000 0.428 456 P HA 0.032 nan 4.420 nan 0.000 0.269 456 P C -0.980 175.723 177.300 -0.993 0.000 1.215 456 P CA -0.144 62.151 63.100 -1.342 0.000 0.780 456 P CB 1.237 32.500 31.700 -0.728 0.000 0.898 457 S N -0.254 114.639 115.700 -1.344 0.000 2.595 457 S HA 0.359 4.829 4.470 0.000 0.000 0.281 457 S C 0.927 175.235 174.600 -0.487 0.000 1.117 457 S CA -0.484 57.287 58.200 -0.715 0.000 0.873 457 S CB 0.408 63.284 63.200 -0.540 0.000 1.108 457 S HN 0.634 nan 8.310 nan 0.000 0.477 458 H N 0.962 119.950 119.070 -0.137 0.000 2.457 458 H HA -0.025 4.531 4.556 0.000 0.000 0.297 458 H C 1.815 177.202 175.328 0.098 0.000 1.092 458 H CA 2.137 58.182 56.048 -0.005 0.000 1.309 458 H CB -1.128 28.633 29.762 -0.002 0.000 1.382 458 H HN 0.607 nan 8.280 nan 0.000 0.535 459 T N -3.328 111.158 114.554 -0.113 0.000 2.962 459 T HA -0.175 4.175 4.350 0.000 0.000 0.270 459 T C 1.334 176.204 174.700 0.282 0.000 1.088 459 T CA 0.725 62.891 62.100 0.110 0.000 1.127 459 T CB -0.496 68.387 68.868 0.026 0.000 0.883 459 T HN 0.410 nan 8.240 nan 0.000 0.493 460 W N 2.154 123.460 121.300 0.010 0.000 2.364 460 W HA 0.174 4.834 4.660 -0.000 0.000 0.281 460 W C 2.424 178.963 176.519 0.032 0.000 1.219 460 W CA -0.030 57.341 57.345 0.044 0.000 1.220 460 W CB -0.593 28.933 29.460 0.110 0.000 1.127 460 W HN 0.299 nan 8.180 nan 0.000 0.556 461 K N 0.312 120.883 120.400 0.285 0.000 2.147 461 K HA -0.146 4.174 4.320 0.000 0.000 0.205 461 K C 1.906 178.523 176.600 0.028 0.000 1.049 461 K CA 1.038 57.407 56.287 0.137 0.000 0.936 461 K CB -0.449 32.175 32.500 0.207 0.000 0.722 461 K HN 0.127 nan 8.250 nan 0.000 0.446 462 L N 0.198 121.468 121.223 0.079 0.000 2.261 462 L HA -0.242 4.098 4.340 0.000 0.000 0.216 462 L C 2.128 178.996 176.870 -0.002 0.000 1.114 462 L CA 0.628 55.494 54.840 0.043 0.000 0.777 462 L CB -0.388 41.709 42.059 0.063 0.000 0.910 462 L HN 0.323 nan 8.230 nan 0.000 0.440 463 C N -0.759 118.520 119.300 -0.035 0.000 2.562 463 C HA 0.127 4.587 4.460 0.000 0.000 0.266 463 C C 1.389 176.331 174.990 -0.079 0.000 1.382 463 C CA -0.480 58.499 59.018 -0.065 0.000 1.742 463 C CB -0.709 26.974 27.740 -0.095 0.000 1.812 463 C HN 0.287 nan 8.230 nan 0.000 0.559 464 M N 2.326 121.790 119.600 -0.228 0.000 2.255 464 M HA 0.276 4.756 4.480 0.000 0.000 0.336 464 M C -2.438 173.736 176.300 -0.210 0.000 1.135 464 M CA -2.731 52.264 55.300 -0.509 0.000 1.145 464 M CB -0.166 31.680 32.600 -1.257 0.000 1.473 464 M HN -0.157 nan 8.290 nan 0.000 0.462 465 P HA 0.014 nan 4.420 nan 0.000 0.275 465 P C -0.251 177.179 177.300 0.217 0.000 1.276 465 P CA -0.207 62.771 63.100 -0.204 0.000 0.782 465 P CB -0.127 31.075 31.700 -0.830 0.000 0.851 466 N N 3.645 122.546 118.700 0.334 0.000 2.034 466 N HA -0.169 4.571 4.740 0.000 0.000 0.293 466 N C 1.310 176.981 175.510 0.268 0.000 1.336 466 N CA 0.487 53.690 53.050 0.256 0.000 0.819 466 N CB 0.280 38.858 38.487 0.151 0.000 1.071 466 N HN 0.372 nan 8.380 nan 0.000 0.495 467 R N 3.135 123.792 120.500 0.262 0.000 2.115 467 R HA -0.112 4.228 4.340 0.000 0.000 0.230 467 R C 1.710 178.047 176.300 0.062 0.000 1.111 467 R CA 1.363 57.565 56.100 0.171 0.000 0.976 467 R CB 0.106 30.468 30.300 0.103 0.000 0.870 467 R HN 0.705 nan 8.270 nan 0.000 0.445 468 E N -0.691 119.526 120.200 0.028 0.000 2.122 468 E HA -0.090 4.260 4.350 0.000 0.000 0.190 468 E C 1.720 178.262 176.600 -0.096 0.000 0.977 468 E CA 0.778 57.164 56.400 -0.024 0.000 0.820 468 E CB 0.333 30.023 29.700 -0.016 0.000 0.770 468 E HN 0.138 nan 8.360 nan 0.000 0.462 469 V N 0.419 120.221 119.914 -0.187 0.000 2.358 469 V HA -0.209 3.911 4.120 0.000 0.000 0.246 469 V C 0.675 176.411 176.094 -0.596 0.000 1.047 469 V CA 1.426 63.456 62.300 -0.449 0.000 1.035 469 V CB -0.374 31.039 31.823 -0.683 0.000 0.658 469 V HN 0.289 nan 8.190 nan 0.000 0.452 470 Y N 0.070 120.376 120.300 0.009 0.000 2.696 470 Y HA 0.306 4.856 4.550 0.000 0.000 0.378 470 Y C 1.687 177.575 175.900 -0.020 0.000 1.012 470 Y CA -0.202 57.889 58.100 -0.015 0.000 1.396 470 Y CB -0.009 38.425 38.460 -0.042 0.000 1.415 470 Y HN 0.185 nan 8.280 nan 0.000 0.569 471 S N -1.749 113.973 115.700 0.038 0.000 2.496 471 S HA 0.021 4.491 4.470 0.000 0.000 0.224 471 S C 0.862 175.470 174.600 0.014 0.000 0.996 471 S CA 0.479 58.688 58.200 0.015 0.000 0.927 471 S CB -0.292 62.901 63.200 -0.011 0.000 0.774 471 S HN 0.412 nan 8.310 nan 0.000 0.524 472 T N -0.100 114.471 114.554 0.027 0.000 2.908 472 T HA 0.691 5.041 4.350 0.000 0.000 0.290 472 T C -3.392 171.336 174.700 0.045 0.000 1.034 472 T CA -2.383 59.730 62.100 0.021 0.000 1.010 472 T CB 1.257 70.131 68.868 0.011 0.000 1.068 472 T HN -0.110 nan 8.240 nan 0.000 0.481 473 P HA 0.467 nan 4.420 nan 0.000 0.269 473 P C -0.971 176.339 177.300 0.016 0.000 1.209 473 P CA -0.301 62.799 63.100 0.000 0.000 0.776 473 P CB 0.307 31.987 31.700 -0.034 0.000 0.876 474 A N 1.710 124.526 122.820 -0.006 0.000 2.384 474 A HA 0.874 5.194 4.320 0.000 0.000 0.312 474 A C -0.976 176.553 177.584 -0.091 0.000 1.113 474 A CA -0.478 51.562 52.037 0.005 0.000 0.779 474 A CB 1.593 20.657 19.000 0.106 0.000 1.307 474 A HN 0.564 nan 8.150 nan 0.000 0.436 475 A N 0.100 122.884 122.820 -0.060 0.000 2.539 475 A HA 0.830 5.150 4.320 0.000 0.000 0.296 475 A C -0.665 176.895 177.584 -0.041 0.000 1.073 475 A CA -0.460 51.519 52.037 -0.096 0.000 0.700 475 A CB 1.475 20.427 19.000 -0.081 0.000 1.296 475 A HN 0.958 nan 8.150 nan 0.000 0.405 476 T N 2.013 116.535 114.554 -0.054 0.000 2.965 476 T HA 0.435 4.785 4.350 0.000 0.000 0.306 476 T C -0.689 174.072 174.700 0.101 0.000 0.991 476 T CA 0.029 62.174 62.100 0.075 0.000 1.001 476 T CB 0.663 69.677 68.868 0.243 0.000 0.984 476 T HN 0.618 nan 8.240 nan 0.000 0.446 477 I N 2.962 123.579 120.570 0.080 0.000 2.331 477 I HA 0.579 4.749 4.170 0.000 0.000 0.292 477 I C -0.378 175.807 176.117 0.114 0.000 0.998 477 I CA 0.236 61.582 61.300 0.077 0.000 1.267 477 I CB 0.552 38.560 38.000 0.012 0.000 1.386 477 I HN 0.517 nan 8.210 nan 0.000 0.476 478 S N 6.503 122.290 115.700 0.145 0.000 2.569 478 S HA 0.481 4.951 4.470 0.000 0.000 0.280 478 S C -0.607 174.022 174.600 0.048 0.000 1.111 478 S CA -0.753 57.498 58.200 0.084 0.000 0.887 478 S CB 1.884 65.109 63.200 0.042 0.000 1.095 478 S HN 0.693 nan 8.310 nan 0.000 0.476 479 R N 0.251 120.761 120.500 0.016 0.000 2.638 479 R HA 0.150 4.490 4.340 0.000 0.000 0.268 479 R C -0.782 175.532 176.300 0.024 0.000 1.006 479 R CA 0.353 56.460 56.100 0.012 0.000 1.088 479 R CB 0.066 30.368 30.300 0.003 0.000 0.950 479 R HN 0.630 nan 8.270 nan 0.000 0.419 480 C N 5.304 124.625 119.300 0.035 0.000 2.814 480 C HA 0.467 4.927 4.460 0.000 0.000 0.269 480 C C 0.502 175.524 174.990 0.053 0.000 1.090 480 C CA -0.359 58.701 59.018 0.070 0.000 1.492 480 C CB -0.449 27.368 27.740 0.129 0.000 1.825 480 C HN 0.975 nan 8.230 nan 0.000 0.442 481 G N 4.669 113.491 108.800 0.036 0.000 2.353 481 G HA2 0.417 4.377 3.960 0.000 0.000 0.239 481 G HA3 0.417 4.377 3.960 0.000 0.000 0.239 481 G C -0.562 174.356 174.900 0.030 0.000 1.295 481 G CA -0.022 45.096 45.100 0.029 0.000 0.884 481 G HN 0.809 nan 8.290 nan 0.000 0.537 482 L N 1.906 123.153 121.223 0.041 0.000 2.329 482 L HA 0.302 4.642 4.340 0.000 0.000 0.279 482 L C 0.346 177.239 176.870 0.037 0.000 1.014 482 L CA -0.746 54.118 54.840 0.041 0.000 0.814 482 L CB 1.822 43.946 42.059 0.107 0.000 1.257 482 L HN 0.623 nan 8.230 nan 0.000 0.424 483 D N 1.120 121.532 120.400 0.020 0.000 2.708 483 D HA -0.182 4.458 4.640 0.000 0.000 0.236 483 D C 1.095 177.405 176.300 0.016 0.000 1.146 483 D CA 1.003 55.015 54.000 0.020 0.000 0.662 483 D CB -0.253 40.571 40.800 0.039 0.000 1.059 483 D HN 0.605 nan 8.370 nan 0.000 0.428 484 S N -0.974 114.731 115.700 0.008 0.000 2.402 484 S HA -0.062 4.408 4.470 0.000 0.000 0.229 484 S C 2.144 176.746 174.600 0.004 0.000 1.021 484 S CA 0.933 59.138 58.200 0.008 0.000 0.974 484 S CB 0.066 63.269 63.200 0.004 0.000 0.800 484 S HN 0.545 nan 8.310 nan 0.000 0.484 485 I N 1.688 122.258 120.570 -0.001 0.000 2.202 485 I HA -0.159 4.011 4.170 0.000 0.000 0.242 485 I C 2.752 178.869 176.117 0.001 0.000 1.091 485 I CA 1.151 62.449 61.300 -0.003 0.000 1.368 485 I CB -0.555 37.439 38.000 -0.009 0.000 1.058 485 I HN 0.264 nan 8.210 nan 0.000 0.410 486 A N 0.729 123.551 122.820 0.004 0.000 1.930 486 A HA -0.127 4.193 4.320 0.000 0.000 0.217 486 A C 2.197 179.788 177.584 0.011 0.000 1.175 486 A CA 1.845 53.886 52.037 0.007 0.000 0.627 486 A CB -0.845 18.161 19.000 0.010 0.000 0.815 486 A HN 0.395 nan 8.150 nan 0.000 0.443 487 V N -3.313 116.610 119.914 0.014 0.000 3.649 487 V HA 0.198 4.318 4.120 0.000 0.000 0.275 487 V C 0.461 176.563 176.094 0.013 0.000 1.281 487 V CA 0.865 63.175 62.300 0.017 0.000 1.143 487 V CB -0.807 31.031 31.823 0.025 0.000 0.892 487 V HN 0.490 nan 8.190 nan 0.000 0.441 488 D N 1.475 121.880 120.400 0.009 0.000 2.686 488 D HA -0.126 4.514 4.640 0.000 0.000 0.235 488 D C 1.283 177.587 176.300 0.008 0.000 1.160 488 D CA 1.494 55.498 54.000 0.007 0.000 0.645 488 D CB -1.430 39.373 40.800 0.006 0.000 1.039 488 D HN 1.511 nan 8.370 nan 0.000 0.423 489 G N -1.223 107.583 108.800 0.010 0.000 2.225 489 G HA2 -0.080 3.880 3.960 0.000 0.000 0.267 489 G HA3 -0.080 3.880 3.960 0.000 0.000 0.267 489 G C 0.537 175.445 174.900 0.013 0.000 1.024 489 G CA 0.632 45.738 45.100 0.010 0.000 0.784 489 G HN 1.410 nan 8.290 nan 0.000 0.507 490 A N 0.034 122.863 122.820 0.016 0.000 2.520 490 A HA 0.574 4.894 4.320 0.000 0.000 0.245 490 A C 0.047 177.644 177.584 0.021 0.000 1.072 490 A CA -0.019 52.028 52.037 0.018 0.000 0.761 490 A CB 0.440 19.452 19.000 0.021 0.000 1.004 490 A HN 0.179 nan 8.150 nan 0.000 0.499 491 P HA -0.136 nan 4.420 nan 0.000 0.218 491 P C 1.110 178.424 177.300 0.024 0.000 1.148 491 P CA 1.832 64.943 63.100 0.019 0.000 0.822 491 P CB 0.110 31.819 31.700 0.016 0.000 0.784 492 S N -1.776 113.941 115.700 0.028 0.000 2.685 492 S HA 0.198 4.668 4.470 0.000 0.000 0.240 492 S C 1.043 175.670 174.600 0.046 0.000 0.967 492 S CA -0.315 57.906 58.200 0.036 0.000 1.009 492 S CB -0.500 62.721 63.200 0.035 0.000 0.776 492 S HN -0.046 nan 8.310 nan 0.000 0.467 493 R N 0.761 121.287 120.500 0.044 0.000 2.596 493 R HA 0.410 4.750 4.340 0.000 0.000 0.369 493 R C -0.571 175.762 176.300 0.055 0.000 1.042 493 R CA -0.108 56.025 56.100 0.056 0.000 1.120 493 R CB 0.415 30.744 30.300 0.049 0.000 1.353 493 R HN 0.290 nan 8.270 nan 0.000 0.564 494 S N 1.257 116.982 115.700 0.041 0.000 2.501 494 S HA 0.618 5.088 4.470 0.000 0.000 0.301 494 S C 0.469 175.075 174.600 0.011 0.000 1.096 494 S CA -0.722 57.495 58.200 0.030 0.000 1.063 494 S CB 1.764 64.976 63.200 0.020 0.000 1.042 494 S HN 0.293 nan 8.310 nan 0.000 0.494 495 I N -0.667 119.893 120.570 -0.016 0.000 3.709 495 I HA 0.732 4.902 4.170 0.000 0.000 0.274 495 I C -1.045 175.033 176.117 -0.065 0.000 1.240 495 I CA -1.003 60.233 61.300 -0.106 0.000 1.076 495 I CB 1.113 38.913 38.000 -0.333 0.000 1.389 495 I HN 0.249 nan 8.210 nan 0.000 0.529 496 D N 0.793 121.129 120.400 -0.107 0.000 2.252 496 D HA 0.419 5.059 4.640 0.000 0.000 0.245 496 D C -1.556 174.694 176.300 -0.083 0.000 1.009 496 D CA -0.068 53.896 54.000 -0.059 0.000 0.870 496 D CB 2.181 42.946 40.800 -0.058 0.000 1.251 496 D HN 0.639 nan 8.370 nan 0.000 0.460 497 C N 3.172 122.446 119.300 -0.043 0.000 2.340 497 C HA 0.640 5.100 4.460 0.000 0.000 0.323 497 C C -0.405 174.563 174.990 -0.037 0.000 1.260 497 C CA -0.694 58.221 59.018 -0.172 0.000 1.464 497 C CB -0.264 27.412 27.740 -0.107 0.000 2.156 497 C HN 0.651 nan 8.230 nan 0.000 0.476 498 M N 6.609 126.087 119.600 -0.205 0.000 2.149 498 M HA 0.520 5.000 4.480 0.000 0.000 0.342 498 M C -0.999 175.046 176.300 -0.425 0.000 1.068 498 M CA -0.596 54.582 55.300 -0.202 0.000 0.991 498 M CB 0.958 33.458 32.600 -0.167 0.000 1.596 498 M HN 0.757 nan 8.290 nan 0.000 0.439 499 L N 7.127 127.928 121.223 -0.703 0.000 2.319 499 L HA 0.526 4.866 4.340 0.000 0.000 0.280 499 L C -1.259 175.286 176.870 -0.542 0.000 1.099 499 L CA 0.270 54.558 54.840 -0.921 0.000 0.828 499 L CB 0.547 41.696 42.059 -1.515 0.000 1.150 499 L HN 0.683 nan 8.230 nan 0.000 0.442 500 I N 6.307 126.595 120.570 -0.470 0.000 2.404 500 I HA 0.374 4.544 4.170 0.000 0.000 0.293 500 I C -0.588 175.318 176.117 -0.351 0.000 0.992 500 I CA -0.488 60.618 61.300 -0.324 0.000 1.149 500 I CB 1.571 39.432 38.000 -0.231 0.000 1.315 500 I HN 0.476 nan 8.210 nan 0.000 0.446 501 I N 6.347 126.717 120.570 -0.333 0.000 2.362 501 I HA 0.319 4.489 4.170 0.000 0.000 0.289 501 I C 0.022 175.985 176.117 -0.256 0.000 0.994 501 I CA -0.350 60.698 61.300 -0.420 0.000 1.158 501 I CB 0.932 38.503 38.000 -0.715 0.000 1.315 501 I HN 0.591 nan 8.210 nan 0.000 0.451 502 N N 3.197 121.785 118.700 -0.187 0.000 2.725 502 N HA -0.217 4.523 4.740 0.000 0.000 0.249 502 N C 0.033 175.503 175.510 -0.065 0.000 1.103 502 N CA 0.721 53.723 53.050 -0.079 0.000 0.707 502 N CB -0.970 37.508 38.487 -0.016 0.000 1.043 502 N HN 0.626 nan 8.380 nan 0.000 0.553 503 K N 1.345 121.694 120.400 -0.084 0.000 2.412 503 K HA 0.135 4.455 4.320 0.000 0.000 0.284 503 K C -2.205 174.363 176.600 -0.054 0.000 1.046 503 K CA -1.051 55.196 56.287 -0.066 0.000 0.999 503 K CB 0.566 33.020 32.500 -0.076 0.000 0.941 503 K HN -0.085 nan 8.250 nan 0.000 0.474 504 P HA 0.005 nan 4.420 nan 0.000 0.266 504 P C -1.405 175.870 177.300 -0.041 0.000 1.195 504 P CA 0.134 63.208 63.100 -0.045 0.000 0.768 504 P CB 0.585 32.260 31.700 -0.041 0.000 0.838 505 K N 2.317 122.692 120.400 -0.041 0.000 2.695 505 K HA 0.508 4.828 4.320 0.000 0.000 0.255 505 K C 0.493 177.069 176.600 -0.039 0.000 1.016 505 K CA 0.256 56.520 56.287 -0.038 0.000 0.928 505 K CB 0.526 33.002 32.500 -0.039 0.000 1.235 505 K HN 0.619 nan 8.250 nan 0.000 0.467 506 G N 1.658 110.436 108.800 -0.036 0.000 2.596 506 G HA2 -0.368 3.592 3.960 0.000 0.000 0.304 506 G HA3 -0.368 3.592 3.960 0.000 0.000 0.304 506 G C 0.655 175.533 174.900 -0.037 0.000 1.189 506 G CA 0.784 45.864 45.100 -0.035 0.000 0.986 506 G HN 1.297 nan 8.290 nan 0.000 0.548 507 V N -0.974 118.919 119.914 -0.036 0.000 3.621 507 V HA 0.734 4.854 4.120 0.000 0.000 0.285 507 V C 1.430 177.497 176.094 -0.045 0.000 1.346 507 V CA 1.088 63.365 62.300 -0.038 0.000 1.104 507 V CB -0.385 31.422 31.823 -0.027 0.000 0.913 507 V HN 2.206 nan 8.190 nan 0.000 0.432 508 A N 0.850 123.645 122.820 -0.041 0.000 2.498 508 A HA 0.444 4.764 4.320 0.000 0.000 0.239 508 A C 1.302 178.838 177.584 -0.080 0.000 1.068 508 A CA 0.859 52.877 52.037 -0.031 0.000 0.766 508 A CB 0.244 19.237 19.000 -0.011 0.000 1.003 508 A HN 0.466 nan 8.150 nan 0.000 0.497 509 T N 0.839 115.321 114.554 -0.121 0.000 2.976 509 T HA 0.138 4.488 4.350 0.000 0.000 0.257 509 T C -0.305 174.101 174.700 -0.490 0.000 1.051 509 T CA 1.410 63.294 62.100 -0.360 0.000 1.141 509 T CB -0.217 68.333 68.868 -0.530 0.000 0.881 509 T HN 0.567 nan 8.240 nan 0.000 0.461 510 Y N 1.314 121.649 120.300 0.057 0.000 2.462 510 Y HA 0.552 5.102 4.550 0.000 0.000 0.346 510 Y C 0.247 176.219 175.900 0.120 0.000 0.976 510 Y CA -1.512 56.620 58.100 0.053 0.000 1.044 510 Y CB 1.717 40.196 38.460 0.031 0.000 1.230 510 Y HN -0.073 nan 8.280 nan 0.000 0.455 511 T N 0.827 115.488 114.554 0.178 0.000 2.893 511 T HA 0.795 5.145 4.350 0.000 0.000 0.293 511 T C -1.347 173.349 174.700 -0.006 0.000 1.027 511 T CA -0.849 61.315 62.100 0.106 0.000 0.988 511 T CB 1.149 70.015 68.868 -0.002 0.000 1.043 511 T HN 0.556 nan 8.240 nan 0.000 0.461 512 L N 2.530 123.756 121.223 0.006 0.000 2.349 512 L HA 0.546 4.886 4.340 0.000 0.000 0.278 512 L C -0.388 176.318 176.870 -0.273 0.000 0.996 512 L CA -0.776 53.951 54.840 -0.189 0.000 0.825 512 L CB 2.263 44.271 42.059 -0.086 0.000 1.243 512 L HN 0.837 nan 8.230 nan 0.000 0.412 513 T N 2.702 117.011 114.554 -0.410 0.000 2.786 513 T HA 0.496 4.846 4.350 0.000 0.000 0.283 513 T C -0.481 173.882 174.700 -0.562 0.000 0.992 513 T CA -0.294 61.607 62.100 -0.332 0.000 0.954 513 T CB 0.675 69.419 68.868 -0.207 0.000 0.934 513 T HN 0.085 nan 8.240 nan 0.000 0.440 514 F N 2.861 122.715 119.950 -0.159 0.000 2.375 514 F HA 0.444 4.971 4.527 0.000 0.000 0.362 514 F C 0.932 176.458 175.800 -0.457 0.000 1.129 514 F CA -0.911 56.880 58.000 -0.349 0.000 1.154 514 F CB 0.590 39.446 39.000 -0.240 0.000 1.205 514 F HN 0.246 nan 8.300 nan 0.000 0.513 515 R N 3.828 124.074 120.500 -0.423 0.000 2.295 515 R HA 0.518 4.858 4.340 0.000 0.000 0.324 515 R C -1.576 174.386 176.300 -0.564 0.000 0.968 515 R CA -0.505 55.382 56.100 -0.355 0.000 0.837 515 R CB 0.571 30.745 30.300 -0.210 0.000 1.133 515 R HN 0.395 nan 8.270 nan 0.000 0.450 516 F N 5.720 125.439 119.950 -0.386 0.000 2.415 516 F HA 0.462 4.989 4.527 0.000 0.000 0.348 516 F C -0.113 175.539 175.800 -0.246 0.000 1.119 516 F CA -0.471 57.289 58.000 -0.399 0.000 1.069 516 F CB 1.114 39.755 39.000 -0.599 0.000 1.124 516 F HN 0.202 nan 8.300 nan 0.000 0.472 517 L N 2.513 123.646 121.223 -0.150 0.000 2.409 517 L HA 0.440 4.780 4.340 0.000 0.000 0.255 517 L C -0.504 176.283 176.870 -0.138 0.000 1.027 517 L CA -1.265 53.548 54.840 -0.044 0.000 0.834 517 L CB 1.938 43.967 42.059 -0.049 0.000 1.426 517 L HN 0.525 nan 8.230 nan 0.000 0.411 518 N N 0.737 119.453 118.700 0.026 0.000 2.740 518 N HA -0.220 4.521 4.740 0.000 0.000 0.248 518 N C 0.376 175.890 175.510 0.007 0.000 1.062 518 N CA 0.782 53.847 53.050 0.026 0.000 0.704 518 N CB -1.302 37.178 38.487 -0.013 0.000 0.968 518 N HN 0.548 nan 8.380 nan 0.000 0.547 519 F N 1.165 121.159 119.950 0.074 0.000 2.333 519 F HA -0.115 4.412 4.527 0.000 0.000 0.300 519 F C 2.198 178.035 175.800 0.062 0.000 1.083 519 F CA 1.253 59.303 58.000 0.083 0.000 1.395 519 F CB -0.110 38.940 39.000 0.082 0.000 1.056 519 F HN 0.310 nan 8.300 nan 0.000 0.529 520 N N 1.163 119.992 118.700 0.215 0.000 2.609 520 N HA -0.154 4.586 4.740 0.000 0.000 0.190 520 N C 1.442 177.007 175.510 0.092 0.000 1.157 520 N CA 0.640 53.769 53.050 0.132 0.000 0.918 520 N CB -0.529 38.018 38.487 0.100 0.000 0.978 520 N HN 0.334 nan 8.380 nan 0.000 0.448 521 R N 0.088 120.637 120.500 0.082 0.000 2.115 521 R HA 0.149 4.489 4.340 0.000 0.000 0.230 521 R C 0.551 176.891 176.300 0.066 0.000 1.111 521 R CA 0.249 56.383 56.100 0.056 0.000 0.976 521 R CB -0.126 30.194 30.300 0.033 0.000 0.870 521 R HN 0.233 nan 8.270 nan 0.000 0.445 522 L N 1.505 122.785 121.223 0.094 0.000 2.490 522 L HA -0.041 4.299 4.340 0.000 0.000 0.274 522 L C 1.651 178.568 176.870 0.079 0.000 1.201 522 L CA -0.169 54.730 54.840 0.099 0.000 0.869 522 L CB 1.171 43.320 42.059 0.150 0.000 1.123 522 L HN 0.195 nan 8.230 nan 0.000 0.484 523 S N 0.843 116.581 115.700 0.063 0.000 2.414 523 S HA 0.158 4.628 4.470 0.000 0.000 0.227 523 S C 0.740 175.368 174.600 0.047 0.000 1.022 523 S CA 0.283 58.512 58.200 0.049 0.000 0.958 523 S CB 0.141 63.364 63.200 0.040 0.000 0.797 523 S HN 0.860 nan 8.310 nan 0.000 0.493 524 G N -0.385 108.448 108.800 0.055 0.000 2.634 524 G HA2 0.527 4.487 3.960 0.000 0.000 0.309 524 G HA3 0.527 4.487 3.960 0.000 0.000 0.309 524 G C -0.402 174.534 174.900 0.061 0.000 1.299 524 G CA -0.468 44.661 45.100 0.048 0.000 0.798 524 G HN 0.468 nan 8.290 nan 0.000 0.490 525 G N -0.492 108.335 108.800 0.046 0.000 2.305 525 G HA2 0.468 4.428 3.960 0.000 0.000 0.243 525 G HA3 0.468 4.428 3.960 0.000 0.000 0.243 525 G C -0.214 174.727 174.900 0.069 0.000 1.288 525 G CA 0.839 45.969 45.100 0.050 0.000 0.901 525 G HN 0.736 nan 8.290 nan 0.000 0.516 526 T N 2.316 116.931 114.554 0.101 0.000 2.952 526 T HA 0.280 4.630 4.350 0.000 0.000 0.305 526 T C -0.267 174.524 174.700 0.150 0.000 1.064 526 T CA -0.674 61.497 62.100 0.120 0.000 1.008 526 T CB 1.883 70.839 68.868 0.146 0.000 1.078 526 T HN 0.399 nan 8.240 nan 0.000 0.459 527 L N 2.938 124.235 121.223 0.123 0.000 2.559 527 L HA 0.209 4.549 4.340 0.000 0.000 0.274 527 L C 0.016 177.013 176.870 0.213 0.000 1.205 527 L CA -0.018 54.905 54.840 0.139 0.000 0.907 527 L CB -0.364 41.745 42.059 0.084 0.000 1.153 527 L HN 0.669 nan 8.230 nan 0.000 0.490 528 F N 5.821 125.827 119.950 0.093 0.000 2.662 528 F HA 0.180 4.707 4.527 0.000 0.000 0.365 528 F C 0.570 176.432 175.800 0.103 0.000 1.222 528 F CA -0.201 57.871 58.000 0.120 0.000 1.315 528 F CB -0.492 38.595 39.000 0.146 0.000 1.711 528 F HN 0.439 nan 8.300 nan 0.000 0.651 529 K N 3.637 123.983 120.400 -0.091 0.000 2.540 529 K HA 0.209 4.529 4.320 0.000 0.000 0.218 529 K C 0.023 176.541 176.600 -0.137 0.000 1.017 529 K CA -0.413 55.810 56.287 -0.107 0.000 1.029 529 K CB 0.414 32.902 32.500 -0.021 0.000 1.348 529 K HN 0.471 nan 8.250 nan 0.000 0.508 530 T N 0.193 114.616 114.554 -0.219 0.000 2.813 530 T HA 0.142 4.492 4.350 0.000 0.000 0.297 530 T C 0.338 175.026 174.700 -0.020 0.000 1.036 530 T CA -0.506 61.530 62.100 -0.108 0.000 1.044 530 T CB 0.767 69.637 68.868 0.004 0.000 0.993 530 T HN 0.350 nan 8.240 nan 0.000 0.535 531 D N 0.501 120.911 120.400 0.017 0.000 2.354 531 D HA 0.185 4.825 4.640 0.000 0.000 0.238 531 D C 0.036 176.356 176.300 0.033 0.000 1.250 531 D CA -0.473 53.536 54.000 0.016 0.000 0.911 531 D CB 0.407 41.217 40.800 0.017 0.000 1.163 531 D HN 0.439 nan 8.370 nan 0.000 0.456 532 V N 2.080 122.000 119.914 0.009 0.000 2.450 532 V HA 0.042 4.162 4.120 0.000 0.000 0.281 532 V C 0.395 176.503 176.094 0.023 0.000 1.019 532 V CA 0.039 62.351 62.300 0.021 0.000 1.062 532 V CB -0.375 31.448 31.823 0.000 0.000 0.979 532 V HN 0.201 nan 8.190 nan 0.000 0.477 533 L N 5.152 126.412 121.223 0.063 0.000 2.325 533 L HA 0.623 4.963 4.340 0.000 0.000 0.279 533 L C 0.219 177.037 176.870 -0.087 0.000 1.054 533 L CA -0.222 54.606 54.840 -0.019 0.000 0.804 533 L CB 1.682 43.828 42.059 0.146 0.000 1.200 533 L HN 0.517 nan 8.230 nan 0.000 0.436 534 T N 2.123 116.476 114.554 -0.334 0.000 2.841 534 T HA 0.678 5.028 4.350 0.000 0.000 0.285 534 T C -0.832 173.562 174.700 -0.509 0.000 0.991 534 T CA -0.379 61.575 62.100 -0.244 0.000 0.966 534 T CB 1.034 69.834 68.868 -0.114 0.000 0.962 534 T HN 0.147 nan 8.240 nan 0.000 0.438 535 F N 0.668 120.678 119.950 0.100 0.000 2.603 535 F HA 0.744 5.271 4.527 0.000 0.000 0.317 535 F C 0.466 176.279 175.800 0.022 0.000 1.066 535 F CA -0.858 57.188 58.000 0.076 0.000 0.941 535 F CB 2.441 41.504 39.000 0.105 0.000 1.291 535 F HN 0.338 nan 8.300 nan 0.000 0.472 536 T N 0.987 115.670 114.554 0.215 0.000 2.912 536 T HA 0.632 4.982 4.350 0.000 0.000 0.299 536 T C -1.733 173.039 174.700 0.121 0.000 1.052 536 T CA -0.780 61.349 62.100 0.048 0.000 0.996 536 T CB 1.715 70.608 68.868 0.041 0.000 1.070 536 T HN 0.543 nan 8.240 nan 0.000 0.465 537 Y N -1.093 119.250 120.300 0.072 0.000 2.638 537 Y HA 0.755 5.305 4.550 0.000 0.000 0.335 537 Y C -1.113 174.890 175.900 0.171 0.000 1.155 537 Y CA -1.701 56.466 58.100 0.110 0.000 1.046 537 Y CB 0.211 38.592 38.460 -0.131 0.000 1.303 537 Y HN 0.345 nan 8.280 nan 0.000 0.460 538 V N 2.736 122.994 119.914 0.573 0.000 2.508 538 V HA 0.456 4.576 4.120 0.000 0.000 0.281 538 V C 0.988 177.335 176.094 0.421 0.000 1.041 538 V CA 0.279 62.788 62.300 0.349 0.000 1.016 538 V CB 0.363 32.308 31.823 0.203 0.000 0.984 538 V HN 1.043 nan 8.190 nan 0.000 0.478 539 G N 3.234 112.161 108.800 0.212 0.000 2.527 539 G HA2 0.334 4.294 3.960 0.000 0.000 0.248 539 G HA3 0.334 4.294 3.960 0.000 0.000 0.248 539 G C -0.105 174.875 174.900 0.134 0.000 1.231 539 G CA -0.212 44.989 45.100 0.169 0.000 0.838 539 G HN 0.778 nan 8.290 nan 0.000 0.570 540 E N 0.413 120.666 120.200 0.089 0.000 2.404 540 E HA 0.055 4.405 4.350 0.000 0.000 0.261 540 E C 0.370 177.013 176.600 0.072 0.000 1.074 540 E CA -0.319 56.126 56.400 0.074 0.000 0.917 540 E CB 0.389 30.093 29.700 0.007 0.000 0.965 540 E HN 0.401 nan 8.360 nan 0.000 0.433 541 N N 2.719 121.468 118.700 0.081 0.000 2.530 541 N HA 0.052 4.792 4.740 0.000 0.000 0.277 541 N C -0.147 175.416 175.510 0.088 0.000 1.168 541 N CA -0.400 52.694 53.050 0.073 0.000 0.979 541 N CB 1.056 39.580 38.487 0.062 0.000 1.141 541 N HN 0.495 nan 8.380 nan 0.000 0.459 542 Q N 0.000 119.852 119.800 0.086 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.866 55.803 0.106 0.000 1.022 542 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481