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_L 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 0.000 177.572 177.584 -0.020 0.000 1.274 361 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 361 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 362 P HA 0.695 nan 4.420 nan 0.000 0.276 362 P C -0.722 176.558 177.300 -0.033 0.000 1.252 362 P CA -0.313 62.768 63.100 -0.032 0.000 0.802 362 P CB 1.266 32.948 31.700 -0.031 0.000 1.035 363 I N -0.632 119.909 120.570 -0.049 0.000 2.787 363 I HA 0.249 4.419 4.170 0.000 0.000 0.294 363 I C -1.592 174.445 176.117 -0.132 0.000 1.365 363 I CA -0.351 60.907 61.300 -0.069 0.000 1.029 363 I CB 2.558 40.537 38.000 -0.035 0.000 1.313 363 I HN 0.262 nan 8.210 nan 0.000 0.431 364 T N 7.627 122.060 114.554 -0.202 0.000 2.812 364 T HA 0.556 4.906 4.350 0.000 0.000 0.282 364 T C -0.471 173.975 174.700 -0.424 0.000 0.990 364 T CA -0.383 61.537 62.100 -0.301 0.000 0.960 364 T CB 1.339 69.976 68.868 -0.385 0.000 0.948 364 T HN 0.335 nan 8.240 nan 0.000 0.438 365 L N 4.904 125.856 121.223 -0.453 0.000 2.309 365 L HA 0.786 5.126 4.340 0.000 0.000 0.282 365 L C -0.635 175.815 176.870 -0.700 0.000 1.036 365 L CA -0.811 53.596 54.840 -0.722 0.000 0.806 365 L CB 1.122 42.750 42.059 -0.720 0.000 1.220 365 L HN 0.698 nan 8.230 nan 0.000 0.429 366 W N 1.413 121.964 121.300 -1.249 0.000 2.959 366 W HA 0.324 4.984 4.660 0.000 0.000 0.358 366 W C 0.171 176.260 176.519 -0.718 0.000 1.228 366 W CA -0.746 56.040 57.345 -0.932 0.000 1.183 366 W CB 0.516 29.678 29.460 -0.497 0.000 1.467 366 W HN 0.464 nan 8.180 nan 0.000 0.578 367 T N -0.415 113.910 114.554 -0.380 0.000 3.088 367 T HA 0.429 4.779 4.350 0.000 0.000 0.259 367 T C 1.035 175.351 174.700 -0.640 0.000 1.122 367 T CA 1.053 62.995 62.100 -0.264 0.000 1.095 367 T CB -0.664 68.127 68.868 -0.128 0.000 0.930 367 T HN 1.997 nan 8.240 nan 0.000 0.508 368 G N 2.304 110.185 108.800 -1.531 0.000 2.781 368 G HA2 0.005 3.965 3.960 0.000 0.000 0.683 368 G HA3 0.005 3.965 3.960 0.000 0.000 0.683 368 G C -3.058 171.328 174.900 -0.857 0.000 1.390 368 G CA -0.647 43.464 45.100 -1.648 0.000 0.850 368 G HN 0.438 nan 8.290 nan 0.000 0.557 369 P HA 0.455 nan 4.420 nan 0.000 0.276 369 P C 0.831 178.041 177.300 -0.150 0.000 1.261 369 P CA 1.294 64.267 63.100 -0.213 0.000 0.800 369 P CB 0.635 32.249 31.700 -0.143 0.000 1.066 370 G N 0.748 109.484 108.800 -0.107 0.000 2.372 370 G HA2 -0.149 3.811 3.960 0.000 0.000 0.297 370 G HA3 -0.149 3.811 3.960 0.000 0.000 0.297 370 G C -1.993 172.865 174.900 -0.070 0.000 1.005 370 G CA -0.511 44.539 45.100 -0.083 0.000 1.173 370 G HN 0.534 nan 8.290 nan 0.000 0.511 371 P HA 0.334 nan 4.420 nan 0.000 0.272 371 P C 0.667 177.939 177.300 -0.047 0.000 1.230 371 P CA -0.022 63.051 63.100 -0.046 0.000 0.788 371 P CB 0.803 32.495 31.700 -0.014 0.000 0.949 372 S N 0.884 116.559 115.700 -0.041 0.000 2.634 372 S HA 0.350 4.820 4.470 0.000 0.000 0.261 372 S C 0.709 175.281 174.600 -0.047 0.000 1.271 372 S CA -0.843 57.334 58.200 -0.038 0.000 0.985 372 S CB 0.078 63.265 63.200 -0.023 0.000 0.968 372 S HN 0.324 nan 8.310 nan 0.000 0.568 373 I N 2.789 123.320 120.570 -0.065 0.000 2.389 373 I HA 0.105 4.275 4.170 0.000 0.000 0.295 373 I C 0.499 176.550 176.117 -0.109 0.000 1.117 373 I CA -0.279 60.961 61.300 -0.099 0.000 1.317 373 I CB -0.372 37.550 38.000 -0.130 0.000 1.431 373 I HN 0.680 nan 8.210 nan 0.000 0.521 374 N N 3.854 122.515 118.700 -0.065 0.000 2.143 374 N HA 0.103 4.843 4.740 0.000 0.000 0.222 374 N C 0.218 175.781 175.510 0.090 0.000 1.264 374 N CA -0.252 52.809 53.050 0.019 0.000 0.897 374 N CB 0.732 39.243 38.487 0.040 0.000 1.092 374 N HN 0.445 nan 8.380 nan 0.000 0.516 375 G N 0.447 109.258 108.800 0.017 0.000 2.468 375 G HA2 0.509 4.469 3.960 0.000 0.000 0.320 375 G HA3 0.509 4.469 3.960 0.000 0.000 0.320 375 G C -1.153 173.746 174.900 -0.002 0.000 1.137 375 G CA -0.540 44.615 45.100 0.092 0.000 0.984 375 G HN 0.115 nan 8.290 nan 0.000 0.462 376 F N 1.820 121.737 119.950 -0.055 0.000 2.456 376 F HA 0.434 4.961 4.527 0.000 0.000 0.358 376 F C 0.806 176.532 175.800 -0.124 0.000 1.095 376 F CA -0.145 57.804 58.000 -0.086 0.000 1.216 376 F CB 1.350 40.318 39.000 -0.053 0.000 1.125 376 F HN 0.158 nan 8.300 nan 0.000 0.549 377 I N 4.191 124.709 120.570 -0.087 0.000 2.439 377 I HA 0.197 4.367 4.170 0.000 0.000 0.285 377 I C -0.567 175.530 176.117 -0.033 0.000 1.021 377 I CA -0.893 60.318 61.300 -0.148 0.000 1.091 377 I CB 1.370 39.053 38.000 -0.528 0.000 1.242 377 I HN 0.616 nan 8.210 nan 0.000 0.439 378 N N 5.412 124.133 118.700 0.035 0.000 2.725 378 N HA -0.205 4.535 4.740 0.000 0.000 0.251 378 N C -0.408 175.154 175.510 0.086 0.000 1.031 378 N CA 1.155 54.239 53.050 0.055 0.000 0.720 378 N CB -0.811 37.702 38.487 0.043 0.000 0.930 378 N HN 0.816 nan 8.380 nan 0.000 0.543 379 D N -3.118 117.382 120.400 0.165 0.000 3.077 379 D HA -0.142 4.498 4.640 0.000 0.000 0.212 379 D C -0.441 176.042 176.300 0.306 0.000 1.125 379 D CA 1.647 55.804 54.000 0.261 0.000 0.970 379 D CB -1.491 39.384 40.800 0.125 0.000 1.110 379 D HN 0.485 nan 8.370 nan 0.000 0.419 380 T N 0.962 115.591 114.554 0.125 0.000 2.848 380 T HA 0.473 4.823 4.350 0.000 0.000 0.285 380 T C -2.673 171.726 174.700 -0.502 0.000 0.995 380 T CA -1.267 60.748 62.100 -0.142 0.000 0.970 380 T CB 3.123 71.940 68.868 -0.085 0.000 0.976 380 T HN -0.195 nan 8.240 nan 0.000 0.441 381 P HA 0.211 nan 4.420 nan 0.000 0.276 381 P C 0.603 177.637 177.300 -0.443 0.000 1.264 381 P CA -0.262 62.277 63.100 -0.935 0.000 0.769 381 P CB 0.818 31.922 31.700 -0.994 0.000 0.840 382 V N 1.735 121.424 119.914 -0.374 0.000 3.431 382 V HA 0.277 4.397 4.120 0.000 0.000 0.255 382 V C 0.636 176.581 176.094 -0.249 0.000 1.403 382 V CA 0.280 62.410 62.300 -0.283 0.000 1.101 382 V CB 0.030 31.632 31.823 -0.369 0.000 0.891 382 V HN 0.144 nan 8.190 nan 0.000 0.446 383 I N 2.207 122.622 120.570 -0.259 0.000 2.359 383 I HA 0.520 4.690 4.170 0.000 0.000 0.294 383 I C 0.141 176.196 176.117 -0.102 0.000 0.987 383 I CA -0.409 60.782 61.300 -0.182 0.000 1.225 383 I CB 1.358 39.268 38.000 -0.150 0.000 1.366 383 I HN 0.240 nan 8.210 nan 0.000 0.466 384 R N 5.266 125.709 120.500 -0.095 0.000 2.204 384 R HA 0.472 4.812 4.340 0.000 0.000 0.341 384 R C -1.363 174.890 176.300 -0.078 0.000 1.035 384 R CA -0.256 55.799 56.100 -0.076 0.000 0.887 384 R CB 0.528 30.780 30.300 -0.078 0.000 1.114 384 R HN 0.707 nan 8.270 nan 0.000 0.473 385 C N 5.694 124.945 119.300 -0.081 0.000 2.281 385 C HA 0.335 4.795 4.460 0.000 0.000 0.323 385 C C -0.270 174.580 174.990 -0.233 0.000 1.270 385 C CA -1.083 57.791 59.018 -0.240 0.000 1.559 385 C CB -0.228 27.456 27.740 -0.093 0.000 2.239 385 C HN 0.746 nan 8.230 nan 0.000 0.488 386 F N 4.719 124.401 119.950 -0.447 0.000 2.421 386 F HA 0.719 5.246 4.527 0.000 0.000 0.358 386 F C -0.298 175.335 175.800 -0.278 0.000 1.115 386 F CA -0.580 57.247 58.000 -0.288 0.000 1.160 386 F CB 0.146 39.007 39.000 -0.231 0.000 1.123 386 F HN 0.489 nan 8.300 nan 0.000 0.508 387 I N 6.590 126.714 120.570 -0.745 0.000 2.533 387 I HA 0.314 4.484 4.170 0.000 0.000 0.290 387 I C -1.297 174.619 176.117 -0.334 0.000 1.056 387 I CA -0.701 60.396 61.300 -0.338 0.000 1.057 387 I CB 1.966 40.026 38.000 0.099 0.000 1.240 387 I HN 0.591 nan 8.210 nan 0.000 0.423 388 C N 7.635 126.857 119.300 -0.130 0.000 2.381 388 C HA 0.585 5.045 4.460 0.000 0.000 0.328 388 C C -0.668 174.383 174.990 0.101 0.000 1.190 388 C CA -0.516 58.495 59.018 -0.011 0.000 1.369 388 C CB 0.275 28.050 27.740 0.058 0.000 2.029 388 C HN 0.673 nan 8.230 nan 0.000 0.448 389 L N 6.162 127.429 121.223 0.074 0.000 2.277 389 L HA 0.410 4.750 4.340 0.000 0.000 0.284 389 L C 0.206 177.029 176.870 -0.078 0.000 1.028 389 L CA 0.175 55.043 54.840 0.046 0.000 0.835 389 L CB 1.319 43.448 42.059 0.116 0.000 1.215 389 L HN 0.604 nan 8.230 nan 0.000 0.425 390 T N 2.386 116.889 114.554 -0.084 0.000 2.756 390 T HA 0.359 4.709 4.350 0.000 0.000 0.290 390 T C -0.124 174.509 174.700 -0.113 0.000 0.985 390 T CA -0.505 61.529 62.100 -0.111 0.000 0.955 390 T CB 1.194 70.007 68.868 -0.091 0.000 0.930 390 T HN 0.340 nan 8.240 nan 0.000 0.451 391 R N 3.386 123.822 120.500 -0.106 0.000 2.255 391 R HA 0.384 4.724 4.340 0.000 0.000 0.326 391 R C -0.320 175.943 176.300 -0.062 0.000 0.986 391 R CA -0.211 55.835 56.100 -0.089 0.000 0.847 391 R CB 0.239 30.496 30.300 -0.073 0.000 1.111 391 R HN 0.523 nan 8.270 nan 0.000 0.452 392 D N 1.159 121.527 120.400 -0.052 0.000 2.384 392 D HA 0.049 4.689 4.640 0.000 0.000 0.257 392 D C 0.987 177.272 176.300 -0.025 0.000 1.226 392 D CA 0.553 54.532 54.000 -0.035 0.000 1.129 392 D CB 0.369 41.151 40.800 -0.030 0.000 1.197 392 D HN 0.556 nan 8.370 nan 0.000 0.571 393 S N 0.042 115.731 115.700 -0.018 0.000 2.356 393 S HA -0.187 4.283 4.470 0.000 0.000 0.223 393 S C 1.439 176.037 174.600 -0.004 0.000 1.032 393 S CA 1.872 60.066 58.200 -0.010 0.000 1.005 393 S CB -0.078 63.117 63.200 -0.008 0.000 0.867 393 S HN 0.378 nan 8.310 nan 0.000 0.449 394 N N -0.529 118.168 118.700 -0.004 0.000 2.428 394 N HA 0.325 5.065 4.740 0.000 0.000 0.249 394 N C -0.255 175.259 175.510 0.006 0.000 1.092 394 N CA -0.038 53.016 53.050 0.008 0.000 0.833 394 N CB 0.220 38.715 38.487 0.013 0.000 1.575 394 N HN 0.334 nan 8.380 nan 0.000 0.476 395 L N 1.379 122.593 121.223 -0.015 0.000 2.360 395 L HA 0.534 4.874 4.340 0.000 0.000 0.271 395 L C -0.463 176.335 176.870 -0.121 0.000 1.057 395 L CA -1.133 53.681 54.840 -0.043 0.000 0.803 395 L CB 1.997 44.037 42.059 -0.032 0.000 1.207 395 L HN -0.201 nan 8.230 nan 0.000 0.445 396 V N 0.737 120.488 119.914 -0.272 0.000 2.370 396 V HA 0.260 4.380 4.120 0.000 0.000 0.279 396 V C 0.139 175.982 176.094 -0.418 0.000 1.029 396 V CA -0.503 61.550 62.300 -0.412 0.000 0.870 396 V CB 1.384 32.779 31.823 -0.714 0.000 0.984 396 V HN 0.768 nan 8.190 nan 0.000 0.451 397 T N 4.702 119.129 114.554 -0.212 0.000 2.771 397 T HA 0.439 4.789 4.350 0.000 0.000 0.291 397 T C -0.062 174.612 174.700 -0.044 0.000 0.954 397 T CA -0.322 61.715 62.100 -0.106 0.000 1.045 397 T CB 1.308 70.152 68.868 -0.039 0.000 0.917 397 T HN 0.360 nan 8.240 nan 0.000 0.484 398 V N 4.915 124.870 119.914 0.069 0.000 2.406 398 V HA 0.380 4.500 4.120 0.000 0.000 0.272 398 V C 0.396 176.656 176.094 0.277 0.000 1.043 398 V CA -0.817 61.632 62.300 0.248 0.000 0.915 398 V CB 0.954 33.049 31.823 0.453 0.000 0.988 398 V HN 0.847 nan 8.190 nan 0.000 0.466 399 N N 3.623 122.471 118.700 0.247 0.000 2.448 399 N HA 0.716 5.456 4.740 0.000 0.000 0.279 399 N C -1.026 174.645 175.510 0.268 0.000 1.025 399 N CA -0.093 53.099 53.050 0.237 0.000 0.898 399 N CB 2.175 40.788 38.487 0.211 0.000 1.303 399 N HN 0.808 nan 8.380 nan 0.000 0.495 400 A N 1.906 124.880 122.820 0.256 0.000 2.572 400 A HA 0.757 5.077 4.320 0.000 0.000 0.295 400 A C -1.113 176.492 177.584 0.036 0.000 1.072 400 A CA -0.545 51.541 52.037 0.081 0.000 0.691 400 A CB 1.403 20.396 19.000 -0.012 0.000 1.291 400 A HN 0.696 nan 8.150 nan 0.000 0.404 401 S N -0.259 115.266 115.700 -0.293 0.000 2.550 401 S HA 0.880 5.350 4.470 0.000 0.000 0.270 401 S C -1.293 172.946 174.600 -0.602 0.000 1.145 401 S CA -0.643 57.442 58.200 -0.192 0.000 0.852 401 S CB 0.992 64.182 63.200 -0.017 0.000 1.119 401 S HN 0.840 nan 8.310 nan 0.000 0.465 402 F N 0.233 120.171 119.950 -0.020 0.000 2.569 402 F HA 0.681 5.208 4.527 0.000 0.000 0.312 402 F C -0.731 174.903 175.800 -0.277 0.000 1.109 402 F CA -0.945 56.954 58.000 -0.169 0.000 0.919 402 F CB 2.499 41.352 39.000 -0.245 0.000 1.211 402 F HN 0.496 nan 8.300 nan 0.000 0.446 403 V N 2.194 122.022 119.914 -0.143 0.000 2.443 403 V HA 0.613 4.733 4.120 0.000 0.000 0.293 403 V C 0.297 176.250 176.094 -0.235 0.000 1.021 403 V CA -0.941 61.252 62.300 -0.178 0.000 0.848 403 V CB 1.497 33.270 31.823 -0.083 0.000 0.998 403 V HN 0.940 nan 8.190 nan 0.000 0.424 404 G N 3.679 112.294 108.800 -0.309 0.000 2.441 404 G HA2 0.510 4.470 3.960 0.000 0.000 0.243 404 G HA3 0.510 4.470 3.960 0.000 0.000 0.243 404 G C -0.456 174.468 174.900 0.040 0.000 1.281 404 G CA -0.065 44.996 45.100 -0.065 0.000 0.854 404 G HN 0.589 nan 8.290 nan 0.000 0.560 405 E N 0.179 120.408 120.200 0.049 0.000 2.343 405 E HA 0.590 4.940 4.350 0.000 0.000 0.270 405 E C 0.790 177.428 176.600 0.062 0.000 0.895 405 E CA 0.205 56.622 56.400 0.029 0.000 0.767 405 E CB 1.792 31.475 29.700 -0.027 0.000 1.248 405 E HN 1.012 nan 8.360 nan 0.000 0.440 406 G N 1.687 110.507 108.800 0.033 0.000 2.591 406 G HA2 -0.389 3.571 3.960 0.000 0.000 0.298 406 G HA3 -0.389 3.571 3.960 0.000 0.000 0.298 406 G C 0.917 175.832 174.900 0.025 0.000 1.195 406 G CA 0.516 45.631 45.100 0.025 0.000 0.989 406 G HN 0.719 nan 8.290 nan 0.000 0.551 407 G N -1.132 107.675 108.800 0.011 0.000 2.625 407 G HA2 0.179 4.139 3.960 0.000 0.000 0.214 407 G HA3 0.179 4.139 3.960 0.000 0.000 0.214 407 G C 1.146 175.901 174.900 -0.241 0.000 1.132 407 G CA 1.598 46.631 45.100 -0.111 0.000 0.782 407 G HN 0.630 nan 8.290 nan 0.000 0.538 408 Y N -1.216 119.068 120.300 -0.028 0.000 2.507 408 Y HA 0.322 4.872 4.550 0.000 0.000 0.254 408 Y C 2.381 178.369 175.900 0.146 0.000 1.171 408 Y CA -0.588 57.536 58.100 0.040 0.000 1.238 408 Y CB 0.375 38.853 38.460 0.030 0.000 1.148 408 Y HN 0.067 nan 8.280 nan 0.000 0.525 409 R N 0.663 121.264 120.500 0.169 0.000 2.096 409 R HA -0.027 4.313 4.340 0.000 0.000 0.235 409 R C -0.117 176.282 176.300 0.164 0.000 1.127 409 R CA 1.211 57.399 56.100 0.146 0.000 0.968 409 R CB 0.027 30.370 30.300 0.070 0.000 0.861 409 R HN 0.200 nan 8.270 nan 0.000 0.440 410 I N 1.516 122.144 120.570 0.096 0.000 2.436 410 I HA 0.204 4.374 4.170 0.000 0.000 0.289 410 I C -0.676 175.444 176.117 0.005 0.000 1.010 410 I CA -1.117 60.223 61.300 0.068 0.000 1.098 410 I CB 2.119 40.133 38.000 0.024 0.000 1.266 410 I HN -0.143 nan 8.210 nan 0.000 0.434 411 V N 2.626 122.539 119.914 -0.002 0.000 2.667 411 V HA 0.808 4.928 4.120 0.000 0.000 0.308 411 V C 0.063 176.117 176.094 -0.068 0.000 1.048 411 V CA -0.462 61.763 62.300 -0.126 0.000 0.928 411 V CB 1.510 33.175 31.823 -0.263 0.000 1.004 411 V HN 0.782 nan 8.190 nan 0.000 0.444 412 S N 2.338 117.970 115.700 -0.112 0.000 2.704 412 S HA 0.682 5.152 4.470 0.000 0.000 0.305 412 S C -2.053 172.543 174.600 -0.008 0.000 1.107 412 S CA -1.614 56.557 58.200 -0.049 0.000 0.993 412 S CB 1.713 64.872 63.200 -0.068 0.000 1.110 412 S HN 0.584 nan 8.310 nan 0.000 0.534 413 P HA 0.012 nan 4.420 nan 0.000 0.228 413 P C 1.008 178.338 177.300 0.050 0.000 1.151 413 P CA 1.117 64.256 63.100 0.065 0.000 0.770 413 P CB -0.333 31.393 31.700 0.044 0.000 0.786 414 T N -5.556 108.995 114.554 -0.006 0.000 3.122 414 T HA 0.122 4.472 4.350 0.000 0.000 0.250 414 T C 0.747 175.404 174.700 -0.071 0.000 1.067 414 T CA -0.351 61.736 62.100 -0.021 0.000 0.966 414 T CB -0.515 68.332 68.868 -0.034 0.000 1.002 414 T HN -0.065 nan 8.240 nan 0.000 0.542 415 Q N 2.455 122.163 119.800 -0.154 0.000 2.330 415 Q HA 0.253 4.593 4.340 0.000 0.000 0.279 415 Q C -0.512 175.340 176.000 -0.247 0.000 1.024 415 Q CA 0.132 55.718 55.803 -0.363 0.000 0.900 415 Q CB 0.409 28.626 28.738 -0.867 0.000 1.221 415 Q HN 0.332 nan 8.270 nan 0.000 0.396 416 S N 3.629 119.243 115.700 -0.144 0.000 2.548 416 S HA 0.167 4.637 4.470 0.000 0.000 0.277 416 S C -0.428 174.277 174.600 0.174 0.000 1.315 416 S CA -0.652 57.569 58.200 0.035 0.000 1.050 416 S CB 0.740 63.976 63.200 0.061 0.000 0.918 416 S HN 0.662 nan 8.310 nan 0.000 0.497 417 Q N 1.351 121.313 119.800 0.269 0.000 2.421 417 Q HA 0.487 4.827 4.340 0.000 0.000 0.255 417 Q C -0.522 175.718 176.000 0.401 0.000 1.013 417 Q CA 0.121 56.145 55.803 0.369 0.000 0.895 417 Q CB 0.402 29.281 28.738 0.234 0.000 1.271 417 Q HN 0.675 nan 8.270 nan 0.000 0.460 418 F N -2.746 117.381 119.950 0.295 0.000 2.668 418 F HA 0.674 5.201 4.527 0.000 0.000 0.309 418 F C -1.068 174.893 175.800 0.269 0.000 1.117 418 F CA -1.101 57.035 58.000 0.227 0.000 0.951 418 F CB 1.347 40.458 39.000 0.186 0.000 1.323 418 F HN 0.249 nan 8.300 nan 0.000 0.451 419 S N 1.863 117.763 115.700 0.334 0.000 2.472 419 S HA 0.710 5.180 4.470 0.000 0.000 0.303 419 S C -0.856 173.957 174.600 0.354 0.000 1.099 419 S CA -0.747 57.585 58.200 0.220 0.000 1.077 419 S CB 1.417 64.681 63.200 0.107 0.000 1.031 419 S HN 0.599 nan 8.310 nan 0.000 0.487 420 L N 3.953 125.392 121.223 0.359 0.000 2.283 420 L HA 0.519 4.859 4.340 0.000 0.000 0.281 420 L C -0.783 176.228 176.870 0.235 0.000 1.033 420 L CA -0.309 54.738 54.840 0.345 0.000 0.848 420 L CB 0.435 42.778 42.059 0.473 0.000 1.226 420 L HN 0.498 nan 8.230 nan 0.000 0.429 421 I N 3.732 124.375 120.570 0.122 0.000 2.342 421 I HA 0.308 4.478 4.170 0.000 0.000 0.291 421 I C 0.079 176.183 176.117 -0.022 0.000 1.010 421 I CA -0.183 61.135 61.300 0.031 0.000 1.308 421 I CB 1.362 39.357 38.000 -0.007 0.000 1.400 421 I HN 0.517 nan 8.210 nan 0.000 0.488 422 M N 6.231 125.797 119.600 -0.057 0.000 2.129 422 M HA 0.352 4.832 4.480 0.000 0.000 0.348 422 M C -0.539 175.581 176.300 -0.299 0.000 1.116 422 M CA -0.290 54.860 55.300 -0.250 0.000 1.022 422 M CB 0.882 33.355 32.600 -0.210 0.000 1.599 422 M HN 0.485 nan 8.290 nan 0.000 0.449 423 E N 3.008 122.968 120.200 -0.400 0.000 2.175 423 E HA 0.562 4.912 4.350 0.000 0.000 0.278 423 E C -1.443 174.906 176.600 -0.419 0.000 0.969 423 E CA -0.328 55.921 56.400 -0.252 0.000 0.796 423 E CB 1.658 31.272 29.700 -0.143 0.000 1.104 423 E HN 0.400 nan 8.360 nan 0.000 0.395 424 F N 1.556 121.544 119.950 0.063 0.000 2.546 424 F HA 0.194 4.721 4.527 0.000 0.000 0.320 424 F C 0.552 176.448 175.800 0.161 0.000 1.076 424 F CA -1.132 56.952 58.000 0.140 0.000 0.928 424 F CB 1.301 40.425 39.000 0.207 0.000 1.189 424 F HN 0.420 nan 8.300 nan 0.000 0.465 425 D N 0.086 120.694 120.400 0.346 0.000 2.447 425 D HA 0.062 4.702 4.640 0.000 0.000 0.265 425 D C 0.878 177.289 176.300 0.185 0.000 1.250 425 D CA -0.451 53.664 54.000 0.191 0.000 1.046 425 D CB 0.218 41.116 40.800 0.164 0.000 1.095 425 D HN 0.727 nan 8.370 nan 0.000 0.555 426 Q N -1.269 118.453 119.800 -0.129 0.000 2.437 426 Q HA -0.069 4.271 4.340 0.000 0.000 0.210 426 Q C 0.558 176.436 176.000 -0.202 0.000 0.972 426 Q CA 1.012 56.666 55.803 -0.247 0.000 0.903 426 Q CB -0.448 27.963 28.738 -0.545 0.000 0.967 426 Q HN 0.427 nan 8.270 nan 0.000 0.486 427 F N 0.259 120.369 119.950 0.266 0.000 2.664 427 F HA 0.433 4.960 4.527 0.000 0.000 0.303 427 F C 1.383 177.357 175.800 0.289 0.000 1.092 427 F CA -0.077 58.064 58.000 0.235 0.000 1.305 427 F CB 0.656 39.754 39.000 0.164 0.000 1.054 427 F HN 0.198 nan 8.300 nan 0.000 0.565 428 G N 0.674 109.742 108.800 0.447 0.000 2.143 428 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 428 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 428 G C 0.052 175.343 174.900 0.653 0.000 0.991 428 G CA -0.352 44.990 45.100 0.405 0.000 0.689 428 G HN 0.411 nan 8.290 nan 0.000 0.522 429 Q N -0.519 119.674 119.800 0.655 0.000 2.274 429 Q HA 0.608 4.948 4.340 0.000 0.000 0.256 429 Q C 0.362 176.683 176.000 0.534 0.000 0.927 429 Q CA -0.987 55.221 55.803 0.674 0.000 0.939 429 Q CB 2.024 31.057 28.738 0.492 0.000 1.201 429 Q HN 0.312 nan 8.270 nan 0.000 0.426 430 L N 2.985 124.477 121.223 0.448 0.000 2.540 430 L HA 0.033 4.373 4.340 0.000 0.000 0.276 430 L C -0.553 176.286 176.870 -0.052 0.000 1.212 430 L CA 1.224 55.994 54.840 -0.117 0.000 0.893 430 L CB 0.217 42.067 42.059 -0.349 0.000 1.138 430 L HN 0.658 nan 8.230 nan 0.000 0.491 431 M N 2.680 122.179 119.600 -0.168 0.000 2.494 431 M HA 0.242 4.722 4.480 0.000 0.000 0.300 431 M C 1.373 177.599 176.300 -0.124 0.000 1.189 431 M CA -0.131 55.118 55.300 -0.085 0.000 0.982 431 M CB 1.574 34.132 32.600 -0.071 0.000 1.534 431 M HN 0.726 nan 8.290 nan 0.000 0.488 432 S N -1.941 113.707 115.700 -0.085 0.000 2.562 432 S HA -0.054 4.416 4.470 0.000 0.000 0.221 432 S C 1.304 175.813 174.600 -0.151 0.000 0.975 432 S CA 0.822 58.958 58.200 -0.107 0.000 0.918 432 S CB -0.905 62.252 63.200 -0.071 0.000 0.772 432 S HN 0.877 nan 8.310 nan 0.000 0.531 433 T N -1.178 113.292 114.554 -0.140 0.000 3.057 433 T HA 0.341 4.691 4.350 0.000 0.000 0.254 433 T C 1.151 175.760 174.700 -0.152 0.000 1.094 433 T CA 0.240 62.259 62.100 -0.134 0.000 1.088 433 T CB -0.377 68.435 68.868 -0.094 0.000 0.934 433 T HN 0.417 nan 8.240 nan 0.000 0.497 434 G N 1.140 109.836 108.800 -0.173 0.000 2.621 434 G HA2 0.298 4.258 3.960 0.000 0.000 0.271 434 G HA3 0.298 4.258 3.960 0.000 0.000 0.271 434 G C 0.361 175.175 174.900 -0.144 0.000 1.236 434 G CA -0.652 44.359 45.100 -0.149 0.000 0.958 434 G HN 0.304 nan 8.290 nan 0.000 0.512 435 N N -1.276 117.394 118.700 -0.050 0.000 2.331 435 N HA 0.021 4.761 4.740 0.000 0.000 0.180 435 N C 0.298 175.875 175.510 0.112 0.000 1.019 435 N CA 0.635 53.713 53.050 0.046 0.000 0.881 435 N CB 0.112 38.683 38.487 0.140 0.000 0.972 435 N HN 0.330 nan 8.380 nan 0.000 0.435 436 I N 1.092 121.675 120.570 0.022 0.000 2.382 436 I HA 0.282 4.452 4.170 0.000 0.000 0.286 436 I C -0.820 175.189 176.117 -0.180 0.000 1.002 436 I CA -0.862 60.428 61.300 -0.018 0.000 1.135 436 I CB 1.320 39.308 38.000 -0.020 0.000 1.288 436 I HN 0.149 nan 8.210 nan 0.000 0.448 437 N N 2.082 120.684 118.700 -0.163 0.000 2.972 437 N HA 0.251 4.991 4.740 0.000 0.000 0.262 437 N C 0.293 175.718 175.510 -0.142 0.000 1.478 437 N CA -0.667 52.255 53.050 -0.212 0.000 0.841 437 N CB 0.880 39.238 38.487 -0.214 0.000 1.512 437 N HN 0.292 nan 8.380 nan 0.000 0.548 438 S N -2.315 113.322 115.700 -0.105 0.000 2.603 438 S HA -0.104 4.366 4.470 0.000 0.000 0.229 438 S C 1.192 175.814 174.600 0.037 0.000 0.972 438 S CA 0.948 59.145 58.200 -0.005 0.000 0.935 438 S CB -1.419 61.799 63.200 0.029 0.000 0.769 438 S HN 0.804 nan 8.310 nan 0.000 0.536 439 T N -2.023 112.539 114.554 0.014 0.000 3.118 439 T HA 0.107 4.457 4.350 0.000 0.000 0.260 439 T C 0.708 175.458 174.700 0.084 0.000 1.139 439 T CA 0.587 62.717 62.100 0.050 0.000 1.085 439 T CB -0.318 68.578 68.868 0.047 0.000 0.934 439 T HN 0.323 nan 8.240 nan 0.000 0.518 440 T N 1.745 116.351 114.554 0.087 0.000 2.945 440 T HA 0.403 4.753 4.350 0.000 0.000 0.286 440 T C -0.312 174.472 174.700 0.139 0.000 1.025 440 T CA -0.460 61.701 62.100 0.101 0.000 1.039 440 T CB 1.208 70.132 68.868 0.093 0.000 1.068 440 T HN 0.221 nan 8.240 nan 0.000 0.497 441 T N 5.006 119.630 114.554 0.117 0.000 2.778 441 T HA 0.170 4.520 4.350 0.000 0.000 0.282 441 T C -0.925 173.910 174.700 0.225 0.000 0.983 441 T CA 0.360 62.533 62.100 0.122 0.000 1.193 441 T CB -0.344 68.544 68.868 0.034 0.000 0.938 441 T HN 0.457 nan 8.240 nan 0.000 0.523 442 W N 2.362 123.663 121.300 0.001 0.000 3.707 442 W HA 0.476 5.136 4.660 0.000 0.000 0.294 442 W C -0.402 176.137 176.519 0.033 0.000 1.248 442 W CA -0.551 56.792 57.345 -0.003 0.000 1.217 442 W CB 1.506 30.976 29.460 0.016 0.000 1.306 442 W HN 0.967 nan 8.180 nan 0.000 0.532 443 G N 2.483 110.898 108.800 -0.641 0.000 2.336 443 G HA2 0.134 4.094 3.960 0.000 0.000 0.286 443 G HA3 0.134 4.094 3.960 0.000 0.000 0.286 443 G C -1.738 172.834 174.900 -0.546 0.000 1.269 443 G CA -0.962 43.835 45.100 -0.505 0.000 0.873 443 G HN 0.461 nan 8.290 nan 0.000 0.494 444 E N 0.236 120.294 120.200 -0.237 0.000 2.313 444 E HA 0.419 4.769 4.350 0.000 0.000 0.276 444 E C -0.181 176.375 176.600 -0.072 0.000 1.031 444 E CA -0.481 55.802 56.400 -0.195 0.000 0.857 444 E CB 0.802 30.564 29.700 0.104 0.000 1.040 444 E HN 0.439 nan 8.360 nan 0.000 0.408 445 K N 5.717 125.939 120.400 -0.296 0.000 2.267 445 K HA 0.296 4.616 4.320 0.000 0.000 0.282 445 K C -2.419 174.055 176.600 -0.210 0.000 1.078 445 K CA -2.079 53.976 56.287 -0.387 0.000 0.903 445 K CB 0.859 32.622 32.500 -1.230 0.000 1.111 445 K HN 0.289 nan 8.250 nan 0.000 0.475 446 P HA -0.037 nan 4.420 nan 0.000 0.271 446 P C -1.098 176.197 177.300 -0.009 0.000 1.218 446 P CA -0.354 62.751 63.100 0.008 0.000 0.780 446 P CB 0.366 32.097 31.700 0.052 0.000 0.901 447 W N 2.973 124.213 121.300 -0.099 0.000 2.417 447 W HA 0.320 4.980 4.660 0.000 0.000 0.332 447 W C 1.220 177.703 176.519 -0.060 0.000 1.413 447 W CA 2.243 59.533 57.345 -0.092 0.000 1.299 447 W CB -0.293 29.124 29.460 -0.072 0.000 1.304 447 W HN 0.790 nan 8.180 nan 0.000 0.565 448 G N 3.379 111.859 108.800 -0.534 0.000 2.179 448 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 448 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 448 G C -0.475 174.303 174.900 -0.204 0.000 0.990 448 G CA 0.075 44.913 45.100 -0.437 0.000 0.646 448 G HN 1.045 nan 8.290 nan 0.000 0.517 449 N N -1.548 117.067 118.700 -0.141 0.000 2.934 449 N HA 0.513 5.253 4.740 0.000 0.000 0.253 449 N C -0.252 175.268 175.510 0.015 0.000 1.466 449 N CA -0.901 52.119 53.050 -0.050 0.000 0.858 449 N CB 0.223 38.713 38.487 0.004 0.000 1.459 449 N HN -0.154 nan 8.380 nan 0.000 0.532 450 N N -0.714 118.058 118.700 0.120 0.000 2.279 450 N HA 0.086 4.826 4.740 0.000 0.000 0.226 450 N C -0.412 175.317 175.510 0.365 0.000 1.126 450 N CA 0.074 53.331 53.050 0.344 0.000 0.846 450 N CB -0.111 38.536 38.487 0.267 0.000 1.050 450 N HN 0.816 nan 8.380 nan 0.000 0.502 451 T N -2.018 112.682 114.554 0.243 0.000 2.813 451 T HA 0.339 4.689 4.350 0.000 0.000 0.297 451 T C 0.430 175.316 174.700 0.311 0.000 1.036 451 T CA -0.451 61.765 62.100 0.193 0.000 1.044 451 T CB 1.452 70.394 68.868 0.123 0.000 0.993 451 T HN -0.194 nan 8.240 nan 0.000 0.535 452 V N 3.117 123.140 119.914 0.182 0.000 2.313 452 V HA 0.283 4.403 4.120 0.000 0.000 0.278 452 V C -0.144 176.031 176.094 0.135 0.000 1.017 452 V CA -0.813 61.589 62.300 0.169 0.000 0.823 452 V CB 1.065 32.883 31.823 -0.009 0.000 1.010 452 V HN 0.823 nan 8.190 nan 0.000 0.443 453 Q N 7.200 127.094 119.800 0.157 0.000 2.377 453 Q HA 0.274 4.614 4.340 0.000 0.000 0.249 453 Q C -1.708 174.455 176.000 0.272 0.000 1.005 453 Q CA -1.887 54.023 55.803 0.178 0.000 0.912 453 Q CB 1.794 30.637 28.738 0.174 0.000 1.223 453 Q HN 0.473 nan 8.270 nan 0.000 0.459 454 P HA -0.034 nan 4.420 nan 0.000 0.240 454 P C 0.328 177.842 177.300 0.356 0.000 1.190 454 P CA 0.131 63.443 63.100 0.353 0.000 0.781 454 P CB 0.549 32.388 31.700 0.231 0.000 0.931 455 R N 1.937 122.555 120.500 0.197 0.000 2.446 455 R HA 0.139 4.479 4.340 0.000 0.000 0.314 455 R C -2.119 174.013 176.300 -0.281 0.000 1.003 455 R CA -1.282 54.825 56.100 0.012 0.000 1.018 455 R CB -0.251 30.052 30.300 0.005 0.000 0.945 455 R HN 0.072 nan 8.270 nan 0.000 0.419 456 P HA 0.037 nan 4.420 nan 0.000 0.269 456 P C -1.018 175.709 177.300 -0.956 0.000 1.215 456 P CA -0.137 62.185 63.100 -1.296 0.000 0.780 456 P CB 1.125 32.424 31.700 -0.669 0.000 0.898 457 S N -0.580 114.345 115.700 -1.292 0.000 2.546 457 S HA 0.324 4.794 4.470 0.000 0.000 0.274 457 S C 0.896 175.256 174.600 -0.399 0.000 1.121 457 S CA -0.473 57.350 58.200 -0.627 0.000 0.887 457 S CB 0.346 63.270 63.200 -0.460 0.000 1.094 457 S HN 0.677 nan 8.310 nan 0.000 0.474 458 H N 1.493 120.476 119.070 -0.144 0.000 2.422 458 H HA -0.067 4.489 4.556 0.000 0.000 0.298 458 H C 1.765 177.149 175.328 0.094 0.000 1.098 458 H CA 2.389 58.433 56.048 -0.006 0.000 1.315 458 H CB -0.892 28.869 29.762 -0.002 0.000 1.382 458 H HN 0.606 nan 8.280 nan 0.000 0.523 459 T N -3.258 111.031 114.554 -0.441 0.000 2.962 459 T HA -0.185 4.165 4.350 0.000 0.000 0.270 459 T C 1.360 176.158 174.700 0.162 0.000 1.088 459 T CA 0.798 62.798 62.100 -0.167 0.000 1.127 459 T CB -0.520 68.221 68.868 -0.212 0.000 0.883 459 T HN 0.441 nan 8.240 nan 0.000 0.493 460 W N 2.288 123.556 121.300 -0.054 0.000 2.364 460 W HA 0.118 4.778 4.660 0.000 0.000 0.281 460 W C 2.399 178.915 176.519 -0.005 0.000 1.219 460 W CA 0.186 57.533 57.345 0.003 0.000 1.220 460 W CB -0.633 28.876 29.460 0.082 0.000 1.127 460 W HN 0.337 nan 8.180 nan 0.000 0.556 461 K N 0.448 120.993 120.400 0.242 0.000 2.209 461 K HA -0.131 4.189 4.320 0.000 0.000 0.204 461 K C 1.789 178.390 176.600 0.001 0.000 1.048 461 K CA 1.004 57.356 56.287 0.107 0.000 0.940 461 K CB -0.389 32.221 32.500 0.183 0.000 0.729 461 K HN 0.130 nan 8.250 nan 0.000 0.451 462 L N 0.117 121.365 121.223 0.040 0.000 2.362 462 L HA -0.158 4.183 4.340 0.000 0.000 0.219 462 L C 1.875 178.730 176.870 -0.025 0.000 1.134 462 L CA 0.344 55.191 54.840 0.012 0.000 0.807 462 L CB -0.200 41.873 42.059 0.023 0.000 0.927 462 L HN 0.313 nan 8.230 nan 0.000 0.447 463 C N -0.610 118.656 119.300 -0.057 0.000 2.626 463 C HA 0.176 4.636 4.460 0.000 0.000 0.266 463 C C 1.288 176.222 174.990 -0.092 0.000 1.317 463 C CA -0.513 58.456 59.018 -0.080 0.000 1.716 463 C CB -0.620 27.051 27.740 -0.115 0.000 1.819 463 C HN 0.280 nan 8.230 nan 0.000 0.578 464 M N 2.395 121.852 119.600 -0.239 0.000 2.288 464 M HA 0.289 4.769 4.480 0.000 0.000 0.334 464 M C -2.456 173.699 176.300 -0.242 0.000 1.150 464 M CA -2.890 52.096 55.300 -0.524 0.000 1.118 464 M CB -0.048 31.800 32.600 -1.255 0.000 1.501 464 M HN -0.160 nan 8.290 nan 0.000 0.462 465 P HA 0.006 nan 4.420 nan 0.000 0.276 465 P C -0.232 177.189 177.300 0.202 0.000 1.264 465 P CA -0.168 62.811 63.100 -0.201 0.000 0.769 465 P CB -0.100 31.164 31.700 -0.726 0.000 0.840 466 N N 4.170 123.072 118.700 0.337 0.000 2.256 466 N HA -0.149 4.591 4.740 0.000 0.000 0.277 466 N C 1.580 177.250 175.510 0.268 0.000 1.362 466 N CA 0.313 53.517 53.050 0.256 0.000 0.861 466 N CB 0.498 39.072 38.487 0.145 0.000 1.136 466 N HN 0.432 nan 8.380 nan 0.000 0.492 467 R N 3.097 123.761 120.500 0.273 0.000 2.148 467 R HA -0.119 4.221 4.340 0.000 0.000 0.227 467 R C 1.447 177.787 176.300 0.068 0.000 1.103 467 R CA 1.238 57.447 56.100 0.180 0.000 0.983 467 R CB -0.111 30.249 30.300 0.100 0.000 0.874 467 R HN 0.626 nan 8.270 nan 0.000 0.451 468 E N 0.907 121.127 120.200 0.032 0.000 2.051 468 E HA -0.090 4.260 4.350 0.000 0.000 0.189 468 E C 1.961 178.505 176.600 -0.094 0.000 0.979 468 E CA 1.017 57.404 56.400 -0.022 0.000 0.803 468 E CB 0.218 29.908 29.700 -0.017 0.000 0.761 468 E HN 0.204 nan 8.360 nan 0.000 0.451 469 V N 0.365 120.166 119.914 -0.189 0.000 2.343 469 V HA -0.222 3.898 4.120 0.000 0.000 0.247 469 V C 0.780 176.535 176.094 -0.566 0.000 1.051 469 V CA 1.517 63.551 62.300 -0.444 0.000 1.036 469 V CB -0.409 30.998 31.823 -0.692 0.000 0.654 469 V HN 0.322 nan 8.190 nan 0.000 0.451 470 Y N 0.011 120.316 120.300 0.009 0.000 2.724 470 Y HA 0.276 4.826 4.550 0.000 0.000 0.370 470 Y C 1.826 177.715 175.900 -0.018 0.000 0.978 470 Y CA -0.208 57.884 58.100 -0.014 0.000 1.443 470 Y CB -0.199 38.237 38.460 -0.041 0.000 1.386 470 Y HN 0.215 nan 8.280 nan 0.000 0.557 471 S N -1.719 114.006 115.700 0.043 0.000 2.428 471 S HA -0.032 4.438 4.470 0.000 0.000 0.230 471 S C 0.961 175.573 174.600 0.019 0.000 1.014 471 S CA 0.702 58.914 58.200 0.020 0.000 0.957 471 S CB -0.423 62.773 63.200 -0.008 0.000 0.784 471 S HN 0.423 nan 8.310 nan 0.000 0.499 472 T N -0.315 114.258 114.554 0.031 0.000 2.912 472 T HA 0.666 5.016 4.350 0.000 0.000 0.288 472 T C -3.352 171.379 174.700 0.051 0.000 1.030 472 T CA -2.497 59.618 62.100 0.026 0.000 1.020 472 T CB 1.218 70.094 68.868 0.013 0.000 1.056 472 T HN -0.119 nan 8.240 nan 0.000 0.480 473 P HA 0.392 nan 4.420 nan 0.000 0.265 473 P C -0.859 176.452 177.300 0.019 0.000 1.187 473 P CA -0.126 62.974 63.100 -0.001 0.000 0.766 473 P CB 0.198 31.877 31.700 -0.035 0.000 0.820 474 A N 1.961 124.779 122.820 -0.005 0.000 2.350 474 A HA 0.891 5.211 4.320 0.000 0.000 0.318 474 A C -0.932 176.597 177.584 -0.092 0.000 1.132 474 A CA -0.374 51.669 52.037 0.010 0.000 0.811 474 A CB 1.642 20.721 19.000 0.132 0.000 1.313 474 A HN 0.562 nan 8.150 nan 0.000 0.454 475 A N -0.074 122.709 122.820 -0.062 0.000 2.572 475 A HA 0.800 5.120 4.320 0.000 0.000 0.295 475 A C -0.716 176.839 177.584 -0.048 0.000 1.072 475 A CA -0.416 51.560 52.037 -0.103 0.000 0.691 475 A CB 1.399 20.344 19.000 -0.091 0.000 1.291 475 A HN 0.977 nan 8.150 nan 0.000 0.404 476 T N 2.054 116.568 114.554 -0.066 0.000 2.906 476 T HA 0.444 4.794 4.350 0.000 0.000 0.302 476 T C -0.631 174.116 174.700 0.079 0.000 1.002 476 T CA 0.008 62.146 62.100 0.063 0.000 0.988 476 T CB 0.713 69.723 68.868 0.238 0.000 0.972 476 T HN 0.633 nan 8.240 nan 0.000 0.447 477 I N 2.896 123.505 120.570 0.065 0.000 2.342 477 I HA 0.568 4.738 4.170 0.000 0.000 0.291 477 I C -0.313 175.872 176.117 0.113 0.000 1.010 477 I CA 0.259 61.597 61.300 0.063 0.000 1.308 477 I CB 0.557 38.557 38.000 -0.000 0.000 1.400 477 I HN 0.509 nan 8.210 nan 0.000 0.488 478 S N 6.531 122.322 115.700 0.152 0.000 2.599 478 S HA 0.485 4.955 4.470 0.000 0.000 0.287 478 S C -0.599 174.033 174.600 0.052 0.000 1.105 478 S CA -0.749 57.510 58.200 0.097 0.000 0.899 478 S CB 1.891 65.136 63.200 0.074 0.000 1.100 478 S HN 0.690 nan 8.310 nan 0.000 0.482 479 R N 0.274 120.787 120.500 0.022 0.000 2.640 479 R HA 0.177 4.517 4.340 0.000 0.000 0.270 479 R C -0.801 175.519 176.300 0.034 0.000 1.024 479 R CA 0.312 56.422 56.100 0.016 0.000 1.085 479 R CB 0.082 30.387 30.300 0.009 0.000 0.963 479 R HN 0.613 nan 8.270 nan 0.000 0.426 480 C N 5.314 124.641 119.300 0.045 0.000 2.814 480 C HA 0.462 4.922 4.460 0.000 0.000 0.269 480 C C 0.526 175.575 174.990 0.098 0.000 1.090 480 C CA -0.370 58.707 59.018 0.098 0.000 1.492 480 C CB -0.447 27.380 27.740 0.145 0.000 1.825 480 C HN 0.986 nan 8.230 nan 0.000 0.442 481 G N 4.710 113.562 108.800 0.086 0.000 2.353 481 G HA2 0.387 4.347 3.960 0.000 0.000 0.239 481 G HA3 0.387 4.347 3.960 0.000 0.000 0.239 481 G C -0.539 174.437 174.900 0.128 0.000 1.295 481 G CA 0.012 45.163 45.100 0.085 0.000 0.884 481 G HN 0.820 nan 8.290 nan 0.000 0.537 482 L N 2.127 123.426 121.223 0.127 0.000 2.322 482 L HA 0.292 4.632 4.340 0.000 0.000 0.281 482 L C 0.300 177.245 176.870 0.125 0.000 1.014 482 L CA -0.731 54.211 54.840 0.170 0.000 0.815 482 L CB 1.807 43.987 42.059 0.201 0.000 1.247 482 L HN 0.624 nan 8.230 nan 0.000 0.421 483 D N 1.240 121.712 120.400 0.121 0.000 2.708 483 D HA -0.179 4.461 4.640 0.000 0.000 0.236 483 D C 1.123 177.461 176.300 0.063 0.000 1.146 483 D CA 1.017 55.068 54.000 0.086 0.000 0.662 483 D CB -0.242 40.610 40.800 0.087 0.000 1.059 483 D HN 0.611 nan 8.370 nan 0.000 0.428 484 S N -0.985 114.750 115.700 0.059 0.000 2.383 484 S HA -0.087 4.383 4.470 0.000 0.000 0.227 484 S C 2.133 176.752 174.600 0.032 0.000 1.026 484 S CA 1.024 59.251 58.200 0.045 0.000 0.981 484 S CB 0.057 63.283 63.200 0.043 0.000 0.818 484 S HN 0.538 nan 8.310 nan 0.000 0.472 485 I N 1.851 122.438 120.570 0.027 0.000 2.163 485 I HA -0.191 3.979 4.170 0.000 0.000 0.240 485 I C 2.770 178.898 176.117 0.019 0.000 1.081 485 I CA 1.194 62.505 61.300 0.018 0.000 1.353 485 I CB -0.570 37.437 38.000 0.012 0.000 1.054 485 I HN 0.261 nan 8.210 nan 0.000 0.407 486 A N 0.656 123.490 122.820 0.023 0.000 1.902 486 A HA -0.164 4.156 4.320 0.000 0.000 0.217 486 A C 2.224 179.822 177.584 0.024 0.000 1.181 486 A CA 2.110 54.161 52.037 0.023 0.000 0.623 486 A CB -1.065 17.951 19.000 0.027 0.000 0.818 486 A HN 0.401 nan 8.150 nan 0.000 0.443 487 V N -2.992 116.940 119.914 0.029 0.000 3.646 487 V HA 0.177 4.297 4.120 0.000 0.000 0.277 487 V C 0.490 176.598 176.094 0.023 0.000 1.274 487 V CA 0.941 63.258 62.300 0.028 0.000 1.164 487 V CB -1.032 30.812 31.823 0.035 0.000 0.926 487 V HN 0.534 nan 8.190 nan 0.000 0.442 488 D N 1.450 121.863 120.400 0.021 0.000 2.686 488 D HA -0.127 4.513 4.640 0.000 0.000 0.235 488 D C 1.299 177.609 176.300 0.018 0.000 1.160 488 D CA 1.451 55.461 54.000 0.017 0.000 0.645 488 D CB -1.414 39.394 40.800 0.013 0.000 1.039 488 D HN 1.474 nan 8.370 nan 0.000 0.423 489 G N -0.952 107.861 108.800 0.022 0.000 2.225 489 G HA2 -0.104 3.856 3.960 0.000 0.000 0.267 489 G HA3 -0.104 3.856 3.960 0.000 0.000 0.267 489 G C 0.577 175.490 174.900 0.021 0.000 1.024 489 G CA 0.647 45.761 45.100 0.022 0.000 0.784 489 G HN 1.491 nan 8.290 nan 0.000 0.507 490 A N 0.126 122.959 122.820 0.022 0.000 2.566 490 A HA 0.482 4.802 4.320 0.000 0.000 0.245 490 A C 0.207 177.804 177.584 0.021 0.000 1.056 490 A CA 0.331 52.381 52.037 0.020 0.000 0.757 490 A CB 0.293 19.306 19.000 0.022 0.000 0.979 490 A HN 0.224 nan 8.150 nan 0.000 0.508 491 P HA -0.194 nan 4.420 nan 0.000 0.216 491 P C 1.289 178.599 177.300 0.016 0.000 1.154 491 P CA 2.079 65.188 63.100 0.015 0.000 0.865 491 P CB 0.043 31.750 31.700 0.012 0.000 0.789 492 S N -2.033 113.677 115.700 0.018 0.000 2.743 492 S HA 0.151 4.621 4.470 0.000 0.000 0.230 492 S C 1.133 175.748 174.600 0.026 0.000 0.950 492 S CA -0.194 58.018 58.200 0.019 0.000 0.976 492 S CB -0.554 62.657 63.200 0.019 0.000 0.779 492 S HN -0.024 nan 8.310 nan 0.000 0.487 493 R N 0.974 121.492 120.500 0.029 0.000 2.546 493 R HA 0.398 4.738 4.340 0.000 0.000 0.320 493 R C -0.524 175.802 176.300 0.044 0.000 1.021 493 R CA -0.056 56.068 56.100 0.041 0.000 1.088 493 R CB 0.382 30.709 30.300 0.045 0.000 1.278 493 R HN 0.296 nan 8.270 nan 0.000 0.557 494 S N 1.225 116.941 115.700 0.026 0.000 2.501 494 S HA 0.573 5.043 4.470 0.000 0.000 0.301 494 S C 0.521 175.107 174.600 -0.024 0.000 1.096 494 S CA -0.751 57.459 58.200 0.017 0.000 1.063 494 S CB 1.815 65.024 63.200 0.015 0.000 1.042 494 S HN 0.280 nan 8.310 nan 0.000 0.494 495 I N -0.641 119.892 120.570 -0.062 0.000 3.775 495 I HA 0.720 4.890 4.170 0.000 0.000 0.272 495 I C -0.978 175.069 176.117 -0.116 0.000 1.292 495 I CA -0.973 60.221 61.300 -0.176 0.000 1.050 495 I CB 0.979 38.701 38.000 -0.464 0.000 1.422 495 I HN 0.247 nan 8.210 nan 0.000 0.561 496 D N 0.715 121.013 120.400 -0.169 0.000 2.252 496 D HA 0.408 5.048 4.640 0.000 0.000 0.245 496 D C -1.532 174.690 176.300 -0.131 0.000 1.009 496 D CA -0.087 53.851 54.000 -0.102 0.000 0.870 496 D CB 2.145 42.889 40.800 -0.094 0.000 1.251 496 D HN 0.624 nan 8.370 nan 0.000 0.460 497 C N 2.914 122.170 119.300 -0.073 0.000 2.369 497 C HA 0.634 5.094 4.460 0.000 0.000 0.322 497 C C -0.369 174.574 174.990 -0.079 0.000 1.258 497 C CA -0.664 58.232 59.018 -0.203 0.000 1.487 497 C CB -0.208 27.465 27.740 -0.111 0.000 2.165 497 C HN 0.626 nan 8.230 nan 0.000 0.483 498 M N 6.434 125.887 119.600 -0.245 0.000 2.101 498 M HA 0.481 4.961 4.480 0.000 0.000 0.340 498 M C -0.999 175.038 176.300 -0.438 0.000 1.057 498 M CA -0.670 54.491 55.300 -0.232 0.000 0.984 498 M CB 0.963 33.450 32.600 -0.188 0.000 1.560 498 M HN 0.734 nan 8.290 nan 0.000 0.435 499 L N 7.255 128.058 121.223 -0.700 0.000 2.313 499 L HA 0.470 4.810 4.340 0.000 0.000 0.282 499 L C -1.144 175.408 176.870 -0.530 0.000 1.092 499 L CA 0.366 54.671 54.840 -0.891 0.000 0.831 499 L CB 0.388 41.569 42.059 -1.462 0.000 1.159 499 L HN 0.629 nan 8.230 nan 0.000 0.442 500 I N 6.410 126.707 120.570 -0.454 0.000 2.377 500 I HA 0.360 4.530 4.170 0.000 0.000 0.293 500 I C -0.431 175.473 176.117 -0.355 0.000 0.987 500 I CA -0.482 60.625 61.300 -0.321 0.000 1.185 500 I CB 1.382 39.245 38.000 -0.227 0.000 1.341 500 I HN 0.461 nan 8.210 nan 0.000 0.455 501 I N 6.446 126.807 120.570 -0.348 0.000 2.330 501 I HA 0.293 4.463 4.170 0.000 0.000 0.289 501 I C 0.005 175.952 176.117 -0.284 0.000 1.001 501 I CA -0.353 60.680 61.300 -0.446 0.000 1.193 501 I CB 0.873 38.428 38.000 -0.741 0.000 1.345 501 I HN 0.637 nan 8.210 nan 0.000 0.461 502 N N 3.157 121.734 118.700 -0.204 0.000 2.747 502 N HA -0.206 4.534 4.740 0.000 0.000 0.249 502 N C 0.048 175.518 175.510 -0.067 0.000 1.107 502 N CA 0.736 53.734 53.050 -0.085 0.000 0.707 502 N CB -1.036 37.439 38.487 -0.021 0.000 1.054 502 N HN 0.623 nan 8.380 nan 0.000 0.555 503 K N 1.281 121.628 120.400 -0.087 0.000 2.436 503 K HA 0.153 4.473 4.320 0.000 0.000 0.282 503 K C -2.297 174.272 176.600 -0.052 0.000 1.044 503 K CA -0.996 55.251 56.287 -0.066 0.000 1.028 503 K CB 0.584 33.038 32.500 -0.076 0.000 0.919 503 K HN -0.061 nan 8.250 nan 0.000 0.474 504 P HA 0.104 nan 4.420 nan 0.000 0.268 504 P C -1.506 175.771 177.300 -0.038 0.000 1.205 504 P CA -0.160 62.915 63.100 -0.041 0.000 0.771 504 P CB 0.782 32.459 31.700 -0.039 0.000 0.858 505 K N 1.825 122.202 120.400 -0.038 0.000 2.588 505 K HA 0.523 4.843 4.320 0.000 0.000 0.250 505 K C 0.580 177.158 176.600 -0.038 0.000 0.972 505 K CA 0.110 56.376 56.287 -0.036 0.000 0.821 505 K CB 0.905 33.383 32.500 -0.037 0.000 1.249 505 K HN 0.589 nan 8.250 nan 0.000 0.442 506 G N 1.718 110.497 108.800 -0.034 0.000 2.685 506 G HA2 -0.366 3.594 3.960 0.000 0.000 0.329 506 G HA3 -0.366 3.594 3.960 0.000 0.000 0.329 506 G C 0.583 175.461 174.900 -0.036 0.000 1.271 506 G CA 0.957 46.037 45.100 -0.034 0.000 1.003 506 G HN 1.265 nan 8.290 nan 0.000 0.549 507 V N -1.558 118.335 119.914 -0.036 0.000 3.271 507 V HA 0.758 4.878 4.120 0.000 0.000 0.327 507 V C 1.184 177.252 176.094 -0.043 0.000 1.389 507 V CA 0.747 63.024 62.300 -0.038 0.000 1.156 507 V CB -0.273 31.534 31.823 -0.028 0.000 1.103 507 V HN 1.990 nan 8.190 nan 0.000 0.453 508 A N 0.618 123.413 122.820 -0.041 0.000 2.440 508 A HA 0.505 4.825 4.320 0.000 0.000 0.251 508 A C 1.295 178.833 177.584 -0.077 0.000 1.089 508 A CA 0.648 52.668 52.037 -0.029 0.000 0.779 508 A CB 0.406 19.400 19.000 -0.010 0.000 1.022 508 A HN 0.435 nan 8.150 nan 0.000 0.492 509 T N 1.248 115.730 114.554 -0.120 0.000 2.896 509 T HA 0.077 4.427 4.350 0.000 0.000 0.263 509 T C -0.297 174.116 174.700 -0.477 0.000 1.050 509 T CA 1.587 63.473 62.100 -0.357 0.000 1.140 509 T CB -0.278 68.269 68.868 -0.536 0.000 0.877 509 T HN 0.584 nan 8.240 nan 0.000 0.457 510 Y N 1.044 121.381 120.300 0.063 0.000 2.442 510 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 510 Y C 0.180 176.161 175.900 0.135 0.000 0.976 510 Y CA -1.579 56.559 58.100 0.063 0.000 1.040 510 Y CB 1.734 40.221 38.460 0.045 0.000 1.228 510 Y HN -0.086 nan 8.280 nan 0.000 0.451 511 T N 1.051 115.716 114.554 0.185 0.000 2.893 511 T HA 0.817 5.167 4.350 0.000 0.000 0.293 511 T C -1.293 173.407 174.700 -0.001 0.000 1.027 511 T CA -0.819 61.346 62.100 0.109 0.000 0.988 511 T CB 1.124 69.992 68.868 0.000 0.000 1.043 511 T HN 0.554 nan 8.240 nan 0.000 0.461 512 L N 2.596 123.827 121.223 0.013 0.000 2.349 512 L HA 0.568 4.908 4.340 0.000 0.000 0.278 512 L C -0.317 176.409 176.870 -0.241 0.000 0.996 512 L CA -0.784 53.947 54.840 -0.182 0.000 0.825 512 L CB 2.337 44.335 42.059 -0.102 0.000 1.243 512 L HN 0.835 nan 8.230 nan 0.000 0.412 513 T N 2.433 116.766 114.554 -0.369 0.000 2.792 513 T HA 0.522 4.872 4.350 0.000 0.000 0.280 513 T C -0.562 173.833 174.700 -0.508 0.000 0.990 513 T CA -0.321 61.606 62.100 -0.290 0.000 0.960 513 T CB 0.782 69.536 68.868 -0.189 0.000 0.939 513 T HN 0.076 nan 8.240 nan 0.000 0.439 514 F N 2.729 122.582 119.950 -0.163 0.000 2.371 514 F HA 0.481 5.008 4.527 0.000 0.000 0.363 514 F C 0.855 176.345 175.800 -0.517 0.000 1.122 514 F CA -0.923 56.847 58.000 -0.383 0.000 1.129 514 F CB 0.873 39.704 39.000 -0.282 0.000 1.173 514 F HN 0.263 nan 8.300 nan 0.000 0.489 515 R N 4.113 124.317 120.500 -0.494 0.000 2.343 515 R HA 0.515 4.855 4.340 0.000 0.000 0.320 515 R C -1.645 174.284 176.300 -0.618 0.000 0.956 515 R CA -0.551 55.306 56.100 -0.405 0.000 0.836 515 R CB 0.621 30.787 30.300 -0.224 0.000 1.151 515 R HN 0.424 nan 8.270 nan 0.000 0.450 516 F N 5.641 125.340 119.950 -0.418 0.000 2.405 516 F HA 0.412 4.939 4.527 0.000 0.000 0.355 516 F C -0.046 175.577 175.800 -0.294 0.000 1.121 516 F CA -0.455 57.288 58.000 -0.428 0.000 1.112 516 F CB 1.019 39.665 39.000 -0.589 0.000 1.126 516 F HN 0.197 nan 8.300 nan 0.000 0.481 517 L N 2.991 124.074 121.223 -0.232 0.000 2.350 517 L HA 0.458 4.798 4.340 0.000 0.000 0.260 517 L C -0.498 176.224 176.870 -0.248 0.000 1.015 517 L CA -1.231 53.526 54.840 -0.139 0.000 0.821 517 L CB 1.873 43.867 42.059 -0.107 0.000 1.370 517 L HN 0.563 nan 8.230 nan 0.000 0.416 518 N N 1.323 119.986 118.700 -0.062 0.000 2.746 518 N HA -0.218 4.522 4.740 0.000 0.000 0.250 518 N C 0.250 175.706 175.510 -0.089 0.000 1.055 518 N CA 0.723 53.747 53.050 -0.043 0.000 0.699 518 N CB -1.296 37.154 38.487 -0.060 0.000 0.919 518 N HN 0.527 nan 8.380 nan 0.000 0.548 519 F N 0.897 120.846 119.950 -0.002 0.000 2.451 519 F HA -0.073 4.454 4.527 0.000 0.000 0.299 519 F C 2.137 177.930 175.800 -0.012 0.000 1.101 519 F CA 1.027 59.016 58.000 -0.018 0.000 1.436 519 F CB -0.066 38.913 39.000 -0.036 0.000 1.074 519 F HN 0.285 nan 8.300 nan 0.000 0.553 520 N N 1.021 119.813 118.700 0.153 0.000 2.550 520 N HA -0.140 4.600 4.740 0.000 0.000 0.186 520 N C 1.299 176.838 175.510 0.050 0.000 1.110 520 N CA 0.677 53.779 53.050 0.086 0.000 0.912 520 N CB -0.676 37.852 38.487 0.068 0.000 0.968 520 N HN 0.243 nan 8.380 nan 0.000 0.448 521 R N -0.150 120.369 120.500 0.032 0.000 2.148 521 R HA 0.141 4.481 4.340 0.000 0.000 0.227 521 R C 0.387 176.701 176.300 0.024 0.000 1.103 521 R CA 0.212 56.321 56.100 0.015 0.000 0.983 521 R CB -0.203 30.093 30.300 -0.008 0.000 0.874 521 R HN 0.248 nan 8.270 nan 0.000 0.451 522 L N 1.435 122.682 121.223 0.040 0.000 2.456 522 L HA -0.031 4.309 4.340 0.000 0.000 0.272 522 L C 1.572 178.465 176.870 0.038 0.000 1.189 522 L CA -0.095 54.772 54.840 0.046 0.000 0.846 522 L CB 1.123 43.226 42.059 0.074 0.000 1.111 522 L HN 0.176 nan 8.230 nan 0.000 0.475 523 S N 0.437 116.156 115.700 0.032 0.000 2.496 523 S HA 0.245 4.715 4.470 0.000 0.000 0.224 523 S C 0.667 175.281 174.600 0.023 0.000 0.996 523 S CA 0.188 58.403 58.200 0.025 0.000 0.927 523 S CB 0.179 63.392 63.200 0.021 0.000 0.774 523 S HN 0.914 nan 8.310 nan 0.000 0.524 524 G N -0.538 108.279 108.800 0.028 0.000 2.342 524 G HA2 0.473 4.433 3.960 0.000 0.000 0.297 524 G HA3 0.473 4.433 3.960 0.000 0.000 0.297 524 G C -0.384 174.532 174.900 0.026 0.000 1.313 524 G CA -0.491 44.622 45.100 0.022 0.000 0.830 524 G HN 0.513 nan 8.290 nan 0.000 0.506 525 G N -0.080 108.730 108.800 0.015 0.000 2.202 525 G HA2 0.467 4.427 3.960 0.000 0.000 0.251 525 G HA3 0.467 4.427 3.960 0.000 0.000 0.251 525 G C 0.003 174.923 174.900 0.033 0.000 1.219 525 G CA 1.020 46.128 45.100 0.014 0.000 0.943 525 G HN 0.752 nan 8.290 nan 0.000 0.465 526 T N 2.800 117.384 114.554 0.051 0.000 2.876 526 T HA 0.330 4.680 4.350 0.000 0.000 0.289 526 T C -0.067 174.698 174.700 0.109 0.000 1.014 526 T CA -0.643 61.503 62.100 0.077 0.000 0.986 526 T CB 1.983 70.906 68.868 0.092 0.000 1.021 526 T HN 0.422 nan 8.240 nan 0.000 0.458 527 L N 3.346 124.639 121.223 0.116 0.000 2.513 527 L HA 0.230 4.570 4.340 0.000 0.000 0.272 527 L C -0.080 176.947 176.870 0.262 0.000 1.187 527 L CA -0.112 54.820 54.840 0.153 0.000 0.895 527 L CB -0.289 41.836 42.059 0.110 0.000 1.147 527 L HN 0.617 nan 8.230 nan 0.000 0.483 528 F N 6.115 126.126 119.950 0.102 0.000 2.659 528 F HA 0.218 4.745 4.527 0.000 0.000 0.360 528 F C 0.332 176.204 175.800 0.119 0.000 1.218 528 F CA -0.448 57.635 58.000 0.139 0.000 1.317 528 F CB -0.754 38.344 39.000 0.164 0.000 1.697 528 F HN 0.479 nan 8.300 nan 0.000 0.637 529 K N 3.285 123.846 120.400 0.267 0.000 2.540 529 K HA 0.190 4.510 4.320 0.000 0.000 0.218 529 K C 0.113 176.807 176.600 0.156 0.000 1.017 529 K CA -0.317 56.046 56.287 0.126 0.000 1.029 529 K CB 0.496 33.051 32.500 0.092 0.000 1.348 529 K HN 0.466 nan 8.250 nan 0.000 0.508 530 T N 0.274 114.930 114.554 0.170 0.000 2.856 530 T HA 0.096 4.446 4.350 0.000 0.000 0.306 530 T C 0.371 175.169 174.700 0.163 0.000 1.062 530 T CA -0.489 61.752 62.100 0.235 0.000 1.083 530 T CB 0.682 69.771 68.868 0.368 0.000 0.984 530 T HN 0.340 nan 8.240 nan 0.000 0.542 531 D N 0.621 121.115 120.400 0.155 0.000 2.346 531 D HA 0.177 4.817 4.640 0.000 0.000 0.236 531 D C 0.066 176.438 176.300 0.120 0.000 1.259 531 D CA -0.378 53.686 54.000 0.108 0.000 0.898 531 D CB 0.312 41.165 40.800 0.088 0.000 1.178 531 D HN 0.452 nan 8.370 nan 0.000 0.457 532 V N 1.782 121.738 119.914 0.070 0.000 2.470 532 V HA 0.123 4.243 4.120 0.000 0.000 0.276 532 V C 0.351 176.485 176.094 0.067 0.000 1.040 532 V CA -0.120 62.221 62.300 0.070 0.000 1.008 532 V CB -0.031 31.809 31.823 0.029 0.000 0.990 532 V HN 0.208 nan 8.190 nan 0.000 0.477 533 L N 4.862 126.149 121.223 0.108 0.000 2.325 533 L HA 0.679 5.019 4.340 0.000 0.000 0.278 533 L C 0.073 176.913 176.870 -0.050 0.000 1.023 533 L CA -0.309 54.535 54.840 0.007 0.000 0.811 533 L CB 1.986 44.147 42.059 0.170 0.000 1.249 533 L HN 0.521 nan 8.230 nan 0.000 0.431 534 T N 1.857 116.235 114.554 -0.294 0.000 2.848 534 T HA 0.698 5.048 4.350 0.000 0.000 0.285 534 T C -0.827 173.572 174.700 -0.503 0.000 0.995 534 T CA -0.371 61.603 62.100 -0.210 0.000 0.970 534 T CB 1.058 69.863 68.868 -0.105 0.000 0.976 534 T HN 0.152 nan 8.240 nan 0.000 0.441 535 F N 0.587 120.604 119.950 0.111 0.000 2.640 535 F HA 0.780 5.307 4.527 0.000 0.000 0.324 535 F C 0.481 176.298 175.800 0.029 0.000 1.077 535 F CA -0.851 57.198 58.000 0.082 0.000 0.965 535 F CB 2.370 41.435 39.000 0.108 0.000 1.351 535 F HN 0.350 nan 8.300 nan 0.000 0.487 536 T N 0.545 115.236 114.554 0.228 0.000 2.933 536 T HA 0.608 4.958 4.350 0.000 0.000 0.305 536 T C -1.838 172.943 174.700 0.134 0.000 1.092 536 T CA -0.803 61.332 62.100 0.058 0.000 1.008 536 T CB 1.832 70.726 68.868 0.044 0.000 1.102 536 T HN 0.548 nan 8.240 nan 0.000 0.469 537 Y N -1.202 119.144 120.300 0.078 0.000 2.638 537 Y HA 0.758 5.308 4.550 0.000 0.000 0.335 537 Y C -1.070 174.939 175.900 0.180 0.000 1.155 537 Y CA -1.680 56.490 58.100 0.118 0.000 1.046 537 Y CB 0.203 38.587 38.460 -0.128 0.000 1.303 537 Y HN 0.367 nan 8.280 nan 0.000 0.460 538 V N 2.820 123.081 119.914 0.577 0.000 2.521 538 V HA 0.429 4.549 4.120 0.000 0.000 0.286 538 V C 1.008 177.349 176.094 0.412 0.000 1.034 538 V CA 0.402 62.910 62.300 0.346 0.000 1.045 538 V CB 0.394 32.325 31.823 0.180 0.000 0.974 538 V HN 1.047 nan 8.190 nan 0.000 0.480 539 G N 3.262 112.186 108.800 0.207 0.000 2.527 539 G HA2 0.349 4.309 3.960 0.000 0.000 0.248 539 G HA3 0.349 4.309 3.960 0.000 0.000 0.248 539 G C -0.121 174.857 174.900 0.130 0.000 1.231 539 G CA -0.225 44.974 45.100 0.166 0.000 0.838 539 G HN 0.781 nan 8.290 nan 0.000 0.570 540 E N 0.427 120.678 120.200 0.086 0.000 2.390 540 E HA 0.064 4.415 4.350 0.000 0.000 0.261 540 E C 0.341 176.980 176.600 0.065 0.000 1.076 540 E CA -0.332 56.109 56.400 0.069 0.000 0.905 540 E CB 0.402 30.097 29.700 -0.008 0.000 0.984 540 E HN 0.402 nan 8.360 nan 0.000 0.427 541 N N 2.609 121.356 118.700 0.078 0.000 2.524 541 N HA 0.072 4.812 4.740 0.000 0.000 0.283 541 N C -0.190 175.375 175.510 0.092 0.000 1.142 541 N CA -0.424 52.670 53.050 0.073 0.000 0.984 541 N CB 1.079 39.605 38.487 0.065 0.000 1.155 541 N HN 0.502 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.856 119.800 0.094 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.877 55.803 0.124 0.000 1.022 542 Q CB 0.000 28.816 28.738 0.129 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481