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 2w9l_1_I DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.575 177.584 -0.016 0.000 1.274 361 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 361 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 362 P HA 0.812 nan 4.420 nan 0.000 0.278 362 P C -0.760 176.518 177.300 -0.038 0.000 1.266 362 P CA -0.385 62.694 63.100 -0.034 0.000 0.807 362 P CB 1.458 33.136 31.700 -0.036 0.000 1.094 363 I N -1.564 118.970 120.570 -0.060 0.000 2.785 363 I HA 0.290 4.460 4.170 0.000 0.000 0.293 363 I C -1.684 174.337 176.117 -0.159 0.000 1.446 363 I CA -0.059 61.188 61.300 -0.089 0.000 1.028 363 I CB 2.176 40.145 38.000 -0.053 0.000 1.349 363 I HN 0.229 nan 8.210 nan 0.000 0.438 364 T N 7.618 122.029 114.554 -0.239 0.000 2.809 364 T HA 0.565 4.915 4.350 0.000 0.000 0.284 364 T C -0.645 173.768 174.700 -0.478 0.000 0.992 364 T CA -0.392 61.505 62.100 -0.338 0.000 0.957 364 T CB 1.161 69.776 68.868 -0.421 0.000 0.942 364 T HN 0.339 nan 8.240 nan 0.000 0.439 365 L N 4.747 125.675 121.223 -0.492 0.000 2.309 365 L HA 0.803 5.143 4.340 0.000 0.000 0.282 365 L C -0.618 175.838 176.870 -0.689 0.000 1.036 365 L CA -0.802 53.578 54.840 -0.766 0.000 0.806 365 L CB 1.141 42.721 42.059 -0.798 0.000 1.220 365 L HN 0.703 nan 8.230 nan 0.000 0.429 366 W N 1.279 121.873 121.300 -1.176 0.000 2.959 366 W HA 0.339 5.000 4.660 0.000 0.000 0.358 366 W C 0.241 176.447 176.519 -0.520 0.000 1.228 366 W CA -0.720 56.157 57.345 -0.779 0.000 1.183 366 W CB 0.455 29.657 29.460 -0.431 0.000 1.467 366 W HN 0.469 nan 8.180 nan 0.000 0.578 367 T N -0.501 113.953 114.554 -0.168 0.000 3.088 367 T HA 0.422 4.772 4.350 0.000 0.000 0.259 367 T C 1.052 175.433 174.700 -0.531 0.000 1.122 367 T CA 1.130 63.152 62.100 -0.131 0.000 1.095 367 T CB -0.691 68.135 68.868 -0.070 0.000 0.930 367 T HN 2.009 nan 8.240 nan 0.000 0.508 368 G N 2.321 110.285 108.800 -1.394 0.000 2.781 368 G HA2 -0.006 3.954 3.960 0.000 0.000 0.683 368 G HA3 -0.006 3.954 3.960 0.000 0.000 0.683 368 G C -3.022 171.420 174.900 -0.764 0.000 1.390 368 G CA -0.651 43.491 45.100 -1.598 0.000 0.850 368 G HN 0.439 nan 8.290 nan 0.000 0.557 369 P HA 0.424 nan 4.420 nan 0.000 0.274 369 P C 0.852 178.044 177.300 -0.179 0.000 1.246 369 P CA 1.388 64.329 63.100 -0.266 0.000 0.795 369 P CB 0.588 32.172 31.700 -0.192 0.000 1.006 370 G N 1.447 110.155 108.800 -0.154 0.000 2.372 370 G HA2 -0.154 3.806 3.960 0.000 0.000 0.290 370 G HA3 -0.154 3.806 3.960 0.000 0.000 0.290 370 G C -1.976 172.880 174.900 -0.072 0.000 0.965 370 G CA -0.547 44.489 45.100 -0.106 0.000 1.263 370 G HN 0.534 nan 8.290 nan 0.000 0.498 371 P HA 0.352 nan 4.420 nan 0.000 0.272 371 P C 0.572 177.859 177.300 -0.022 0.000 1.223 371 P CA -0.150 62.940 63.100 -0.017 0.000 0.784 371 P CB 0.932 32.654 31.700 0.037 0.000 0.923 372 S N 1.030 116.721 115.700 -0.014 0.000 2.608 372 S HA 0.241 4.711 4.470 0.000 0.000 0.261 372 S C 0.820 175.409 174.600 -0.018 0.000 1.314 372 S CA -0.636 57.556 58.200 -0.013 0.000 0.992 372 S CB 0.038 63.239 63.200 0.002 0.000 0.935 372 S HN 0.313 nan 8.310 nan 0.000 0.564 373 I N 2.993 123.541 120.570 -0.037 0.000 2.576 373 I HA 0.027 4.197 4.170 0.000 0.000 0.288 373 I C 0.639 176.714 176.117 -0.069 0.000 1.126 373 I CA -0.088 61.173 61.300 -0.064 0.000 1.362 373 I CB -0.302 37.639 38.000 -0.099 0.000 1.419 373 I HN 0.651 nan 8.210 nan 0.000 0.533 374 N N 4.025 122.707 118.700 -0.030 0.000 2.118 374 N HA 0.105 4.845 4.740 0.000 0.000 0.226 374 N C 0.115 175.690 175.510 0.108 0.000 1.305 374 N CA -0.254 52.822 53.050 0.044 0.000 0.890 374 N CB 0.804 39.329 38.487 0.064 0.000 1.118 374 N HN 0.469 nan 8.380 nan 0.000 0.511 375 G N 0.346 109.165 108.800 0.030 0.000 2.468 375 G HA2 0.542 4.502 3.960 0.000 0.000 0.315 375 G HA3 0.542 4.502 3.960 0.000 0.000 0.315 375 G C -1.304 173.595 174.900 -0.001 0.000 1.203 375 G CA -0.527 44.628 45.100 0.091 0.000 0.962 375 G HN 0.113 nan 8.290 nan 0.000 0.476 376 F N 1.838 121.753 119.950 -0.059 0.000 2.410 376 F HA 0.513 5.040 4.527 0.000 0.000 0.348 376 F C 0.694 176.418 175.800 -0.128 0.000 1.106 376 F CA -0.360 57.588 58.000 -0.086 0.000 1.163 376 F CB 1.666 40.634 39.000 -0.053 0.000 1.129 376 F HN 0.145 nan 8.300 nan 0.000 0.516 377 I N 4.306 124.835 120.570 -0.067 0.000 2.468 377 I HA 0.210 4.380 4.170 0.000 0.000 0.284 377 I C -0.830 175.263 176.117 -0.039 0.000 1.038 377 I CA -0.841 60.382 61.300 -0.129 0.000 1.083 377 I CB 1.310 39.041 38.000 -0.448 0.000 1.223 377 I HN 0.642 nan 8.210 nan 0.000 0.443 378 N N 4.656 123.371 118.700 0.027 0.000 2.771 378 N HA -0.183 4.557 4.740 0.000 0.000 0.249 378 N C -0.264 175.292 175.510 0.077 0.000 1.069 378 N CA 0.863 53.938 53.050 0.042 0.000 0.688 378 N CB -0.879 37.623 38.487 0.024 0.000 0.928 378 N HN 0.818 nan 8.380 nan 0.000 0.551 379 D N -2.348 118.146 120.400 0.157 0.000 3.059 379 D HA -0.151 4.489 4.640 0.000 0.000 0.220 379 D C -0.581 175.881 176.300 0.269 0.000 1.169 379 D CA 2.002 56.156 54.000 0.258 0.000 0.902 379 D CB -1.209 39.667 40.800 0.127 0.000 1.116 379 D HN 0.583 nan 8.370 nan 0.000 0.417 380 T N 0.431 115.040 114.554 0.091 0.000 2.840 380 T HA 0.490 4.840 4.350 0.000 0.000 0.287 380 T C -2.701 171.735 174.700 -0.440 0.000 0.991 380 T CA -1.374 60.642 62.100 -0.140 0.000 0.964 380 T CB 2.632 71.454 68.868 -0.078 0.000 0.954 380 T HN -0.232 nan 8.240 nan 0.000 0.438 381 P HA 0.168 nan 4.420 nan 0.000 0.271 381 P C 0.703 177.755 177.300 -0.413 0.000 1.233 381 P CA -0.255 62.313 63.100 -0.886 0.000 0.764 381 P CB 0.549 31.708 31.700 -0.902 0.000 0.825 382 V N 1.469 121.180 119.914 -0.340 0.000 3.497 382 V HA 0.298 4.418 4.120 0.000 0.000 0.272 382 V C 0.529 176.507 176.094 -0.193 0.000 1.474 382 V CA 0.369 62.522 62.300 -0.244 0.000 1.025 382 V CB 0.024 31.644 31.823 -0.337 0.000 0.820 382 V HN 0.209 nan 8.190 nan 0.000 0.437 383 I N 1.625 122.080 120.570 -0.192 0.000 2.474 383 I HA 0.523 4.693 4.170 0.000 0.000 0.294 383 I C -0.054 176.039 176.117 -0.040 0.000 1.005 383 I CA -0.548 60.692 61.300 -0.100 0.000 1.113 383 I CB 1.778 39.739 38.000 -0.065 0.000 1.289 383 I HN 0.164 nan 8.210 nan 0.000 0.436 384 R N 4.664 125.146 120.500 -0.030 0.000 2.235 384 R HA 0.427 4.767 4.340 0.000 0.000 0.338 384 R C -1.196 175.102 176.300 -0.003 0.000 1.087 384 R CA -0.257 55.830 56.100 -0.021 0.000 0.948 384 R CB 0.383 30.659 30.300 -0.039 0.000 1.099 384 R HN 0.663 nan 8.270 nan 0.000 0.483 385 C N 5.555 124.864 119.300 0.016 0.000 2.255 385 C HA 0.297 4.757 4.460 0.000 0.000 0.326 385 C C -0.145 174.776 174.990 -0.116 0.000 1.258 385 C CA -0.984 57.991 59.018 -0.072 0.000 1.676 385 C CB -0.507 27.280 27.740 0.078 0.000 2.314 385 C HN 0.686 nan 8.230 nan 0.000 0.509 386 F N 5.033 124.759 119.950 -0.374 0.000 2.404 386 F HA 0.711 5.238 4.527 0.000 0.000 0.358 386 F C -0.280 175.374 175.800 -0.244 0.000 1.120 386 F CA -0.713 57.135 58.000 -0.252 0.000 1.144 386 F CB 0.129 38.993 39.000 -0.226 0.000 1.133 386 F HN 0.477 nan 8.300 nan 0.000 0.495 387 I N 6.817 127.000 120.570 -0.646 0.000 2.499 387 I HA 0.294 4.464 4.170 0.000 0.000 0.288 387 I C -1.357 174.607 176.117 -0.256 0.000 1.048 387 I CA -0.761 60.359 61.300 -0.300 0.000 1.062 387 I CB 1.922 39.964 38.000 0.070 0.000 1.238 387 I HN 0.622 nan 8.210 nan 0.000 0.426 388 C N 8.004 127.225 119.300 -0.132 0.000 2.381 388 C HA 0.573 5.034 4.460 0.000 0.000 0.328 388 C C -0.777 174.265 174.990 0.086 0.000 1.190 388 C CA -0.458 58.552 59.018 -0.015 0.000 1.369 388 C CB 0.293 28.025 27.740 -0.014 0.000 2.029 388 C HN 0.700 nan 8.230 nan 0.000 0.448 389 L N 6.274 127.543 121.223 0.075 0.000 2.301 389 L HA 0.395 4.735 4.340 0.000 0.000 0.278 389 L C 0.238 177.057 176.870 -0.085 0.000 1.022 389 L CA 0.202 55.070 54.840 0.046 0.000 0.854 389 L CB 1.430 43.569 42.059 0.134 0.000 1.226 389 L HN 0.639 nan 8.230 nan 0.000 0.429 390 T N 2.419 116.916 114.554 -0.096 0.000 2.758 390 T HA 0.360 4.710 4.350 0.000 0.000 0.285 390 T C -0.145 174.478 174.700 -0.129 0.000 0.981 390 T CA -0.476 61.548 62.100 -0.126 0.000 0.965 390 T CB 1.228 70.032 68.868 -0.108 0.000 0.927 390 T HN 0.313 nan 8.240 nan 0.000 0.448 391 R N 3.449 123.874 120.500 -0.124 0.000 2.255 391 R HA 0.383 4.723 4.340 0.000 0.000 0.326 391 R C -0.290 175.965 176.300 -0.076 0.000 0.986 391 R CA -0.239 55.796 56.100 -0.108 0.000 0.847 391 R CB 0.201 30.445 30.300 -0.093 0.000 1.111 391 R HN 0.546 nan 8.270 nan 0.000 0.452 392 D N 1.129 121.490 120.400 -0.065 0.000 2.463 392 D HA 0.052 4.692 4.640 0.000 0.000 0.247 392 D C 0.975 177.256 176.300 -0.032 0.000 1.240 392 D CA 0.552 54.526 54.000 -0.043 0.000 1.151 392 D CB 0.334 41.112 40.800 -0.036 0.000 1.180 392 D HN 0.546 nan 8.370 nan 0.000 0.532 393 S N 0.038 115.724 115.700 -0.024 0.000 2.356 393 S HA -0.184 4.286 4.470 0.000 0.000 0.223 393 S C 1.426 176.020 174.600 -0.011 0.000 1.032 393 S CA 1.893 60.084 58.200 -0.015 0.000 1.005 393 S CB -0.059 63.134 63.200 -0.012 0.000 0.867 393 S HN 0.393 nan 8.310 nan 0.000 0.449 394 N N -0.719 117.973 118.700 -0.013 0.000 2.354 394 N HA 0.311 5.051 4.740 0.000 0.000 0.253 394 N C -0.251 175.253 175.510 -0.011 0.000 1.096 394 N CA -0.082 52.966 53.050 -0.003 0.000 0.820 394 N CB 0.217 38.707 38.487 0.005 0.000 1.610 394 N HN 0.312 nan 8.380 nan 0.000 0.501 395 L N 1.381 122.585 121.223 -0.032 0.000 2.379 395 L HA 0.540 4.880 4.340 0.000 0.000 0.269 395 L C -0.392 176.387 176.870 -0.152 0.000 1.084 395 L CA -1.103 53.698 54.840 -0.066 0.000 0.802 395 L CB 1.916 43.948 42.059 -0.044 0.000 1.175 395 L HN -0.196 nan 8.230 nan 0.000 0.448 396 V N 0.632 120.352 119.914 -0.322 0.000 2.427 396 V HA 0.314 4.435 4.120 0.000 0.000 0.286 396 V C 0.072 175.912 176.094 -0.423 0.000 1.034 396 V CA -0.430 61.594 62.300 -0.459 0.000 0.893 396 V CB 1.684 32.989 31.823 -0.862 0.000 0.982 396 V HN 0.756 nan 8.190 nan 0.000 0.452 397 T N 4.393 118.813 114.554 -0.224 0.000 2.767 397 T HA 0.444 4.794 4.350 0.000 0.000 0.284 397 T C -0.194 174.486 174.700 -0.033 0.000 0.973 397 T CA -0.309 61.729 62.100 -0.104 0.000 0.996 397 T CB 1.356 70.197 68.868 -0.044 0.000 0.927 397 T HN 0.358 nan 8.240 nan 0.000 0.456 398 V N 5.226 125.192 119.914 0.086 0.000 2.406 398 V HA 0.343 4.463 4.120 0.000 0.000 0.272 398 V C 0.462 176.701 176.094 0.241 0.000 1.043 398 V CA -0.806 61.643 62.300 0.249 0.000 0.915 398 V CB 0.734 32.833 31.823 0.461 0.000 0.988 398 V HN 0.796 nan 8.190 nan 0.000 0.466 399 N N 3.910 122.726 118.700 0.194 0.000 2.443 399 N HA 0.709 5.449 4.740 0.000 0.000 0.269 399 N C -0.917 174.700 175.510 0.177 0.000 0.985 399 N CA -0.085 53.068 53.050 0.172 0.000 0.921 399 N CB 2.088 40.669 38.487 0.156 0.000 1.195 399 N HN 0.794 nan 8.380 nan 0.000 0.492 400 A N 1.997 124.915 122.820 0.163 0.000 2.572 400 A HA 0.738 5.058 4.320 0.000 0.000 0.295 400 A C -1.066 176.449 177.584 -0.116 0.000 1.072 400 A CA -0.556 51.467 52.037 -0.025 0.000 0.691 400 A CB 1.318 20.244 19.000 -0.123 0.000 1.291 400 A HN 0.699 nan 8.150 nan 0.000 0.404 401 S N -0.230 115.217 115.700 -0.421 0.000 2.570 401 S HA 0.900 5.370 4.470 0.000 0.000 0.270 401 S C -1.281 172.830 174.600 -0.815 0.000 1.149 401 S CA -0.640 57.331 58.200 -0.381 0.000 0.837 401 S CB 1.074 64.218 63.200 -0.093 0.000 1.124 401 S HN 0.822 nan 8.310 nan 0.000 0.465 402 F N 0.042 119.958 119.950 -0.056 0.000 2.578 402 F HA 0.729 5.256 4.527 0.000 0.000 0.311 402 F C -0.681 174.937 175.800 -0.303 0.000 1.094 402 F CA -0.913 56.972 58.000 -0.191 0.000 0.923 402 F CB 2.453 41.286 39.000 -0.278 0.000 1.230 402 F HN 0.506 nan 8.300 nan 0.000 0.450 403 V N 1.877 121.715 119.914 -0.127 0.000 2.525 403 V HA 0.670 4.790 4.120 0.000 0.000 0.299 403 V C 0.160 176.164 176.094 -0.151 0.000 1.034 403 V CA -0.917 61.287 62.300 -0.160 0.000 0.863 403 V CB 1.733 33.508 31.823 -0.078 0.000 0.999 403 V HN 0.946 nan 8.190 nan 0.000 0.423 404 G N 3.375 112.092 108.800 -0.139 0.000 2.467 404 G HA2 0.589 4.549 3.960 0.000 0.000 0.257 404 G HA3 0.589 4.549 3.960 0.000 0.000 0.257 404 G C -0.591 174.369 174.900 0.100 0.000 1.227 404 G CA -0.088 45.068 45.100 0.093 0.000 0.835 404 G HN 0.563 nan 8.290 nan 0.000 0.556 405 E N -0.254 120.006 120.200 0.100 0.000 2.392 405 E HA 0.617 4.967 4.350 0.000 0.000 0.269 405 E C 0.824 177.474 176.600 0.083 0.000 0.924 405 E CA 0.200 56.636 56.400 0.060 0.000 0.784 405 E CB 1.613 31.317 29.700 0.006 0.000 1.292 405 E HN 1.024 nan 8.360 nan 0.000 0.447 406 G N 1.127 109.953 108.800 0.042 0.000 2.591 406 G HA2 -0.390 3.570 3.960 0.000 0.000 0.298 406 G HA3 -0.390 3.570 3.960 0.000 0.000 0.298 406 G C 0.967 175.880 174.900 0.022 0.000 1.195 406 G CA 0.762 45.879 45.100 0.027 0.000 0.989 406 G HN 0.709 nan 8.290 nan 0.000 0.551 407 G N -1.341 107.459 108.800 0.001 0.000 2.470 407 G HA2 0.065 4.025 3.960 0.000 0.000 0.220 407 G HA3 0.065 4.025 3.960 0.000 0.000 0.220 407 G C 1.341 176.101 174.900 -0.233 0.000 1.121 407 G CA 1.661 46.688 45.100 -0.123 0.000 0.766 407 G HN 0.638 nan 8.290 nan 0.000 0.553 408 Y N -0.570 119.711 120.300 -0.032 0.000 2.461 408 Y HA 0.287 4.837 4.550 0.000 0.000 0.277 408 Y C 2.464 178.441 175.900 0.128 0.000 1.182 408 Y CA -0.289 57.826 58.100 0.025 0.000 1.276 408 Y CB 0.193 38.666 38.460 0.022 0.000 1.087 408 Y HN 0.080 nan 8.280 nan 0.000 0.519 409 R N 0.649 121.244 120.500 0.159 0.000 2.073 409 R HA -0.053 4.287 4.340 0.000 0.000 0.234 409 R C 0.058 176.455 176.300 0.161 0.000 1.134 409 R CA 1.179 57.367 56.100 0.146 0.000 0.952 409 R CB -0.029 30.315 30.300 0.073 0.000 0.850 409 R HN 0.187 nan 8.270 nan 0.000 0.433 410 I N 2.135 122.756 120.570 0.086 0.000 2.404 410 I HA 0.204 4.374 4.170 0.000 0.000 0.293 410 I C -0.412 175.707 176.117 0.005 0.000 0.992 410 I CA -1.105 60.236 61.300 0.068 0.000 1.149 410 I CB 1.965 39.980 38.000 0.025 0.000 1.315 410 I HN -0.061 nan 8.210 nan 0.000 0.446 411 V N 2.760 122.684 119.914 0.016 0.000 2.667 411 V HA 0.774 4.894 4.120 0.000 0.000 0.308 411 V C 0.049 176.131 176.094 -0.019 0.000 1.048 411 V CA -0.413 61.836 62.300 -0.084 0.000 0.928 411 V CB 1.544 33.267 31.823 -0.167 0.000 1.004 411 V HN 0.817 nan 8.190 nan 0.000 0.444 412 S N 2.578 118.240 115.700 -0.062 0.000 2.704 412 S HA 0.698 5.168 4.470 0.000 0.000 0.305 412 S C -1.991 172.628 174.600 0.032 0.000 1.107 412 S CA -1.547 56.646 58.200 -0.011 0.000 0.993 412 S CB 1.740 64.916 63.200 -0.041 0.000 1.110 412 S HN 0.578 nan 8.310 nan 0.000 0.534 413 P HA -0.020 nan 4.420 nan 0.000 0.221 413 P C 1.153 178.492 177.300 0.065 0.000 1.145 413 P CA 1.367 64.520 63.100 0.088 0.000 0.795 413 P CB -0.378 31.357 31.700 0.057 0.000 0.775 414 T N -5.023 109.534 114.554 0.004 0.000 3.129 414 T HA 0.047 4.397 4.350 0.000 0.000 0.251 414 T C 0.843 175.498 174.700 -0.075 0.000 1.117 414 T CA -0.229 61.859 62.100 -0.020 0.000 1.034 414 T CB -0.666 68.183 68.868 -0.031 0.000 0.968 414 T HN -0.038 nan 8.240 nan 0.000 0.526 415 Q N 2.905 122.613 119.800 -0.154 0.000 2.263 415 Q HA 0.203 4.543 4.340 0.000 0.000 0.289 415 Q C 0.100 175.921 176.000 -0.299 0.000 1.061 415 Q CA 0.010 55.597 55.803 -0.361 0.000 0.927 415 Q CB 0.467 28.732 28.738 -0.788 0.000 1.154 415 Q HN 0.383 nan 8.270 nan 0.000 0.378 416 S N 3.981 119.575 115.700 -0.176 0.000 2.565 416 S HA 0.200 4.670 4.470 0.000 0.000 0.274 416 S C -0.343 174.286 174.600 0.048 0.000 1.309 416 S CA -0.909 57.273 58.200 -0.030 0.000 1.043 416 S CB 0.504 63.710 63.200 0.011 0.000 0.939 416 S HN 0.731 nan 8.310 nan 0.000 0.504 417 Q N 3.227 123.114 119.800 0.144 0.000 2.474 417 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 417 Q C -0.667 175.512 176.000 0.298 0.000 1.048 417 Q CA 0.021 55.961 55.803 0.227 0.000 0.922 417 Q CB 0.130 28.975 28.738 0.179 0.000 1.288 417 Q HN 0.694 nan 8.270 nan 0.000 0.484 418 F N -2.425 117.652 119.950 0.211 0.000 2.693 418 F HA 0.655 5.182 4.527 0.000 0.000 0.309 418 F C -1.393 174.536 175.800 0.214 0.000 1.129 418 F CA -1.059 57.039 58.000 0.163 0.000 0.948 418 F CB 1.254 40.318 39.000 0.106 0.000 1.315 418 F HN 0.379 nan 8.300 nan 0.000 0.447 419 S N 1.946 117.850 115.700 0.340 0.000 2.454 419 S HA 0.712 5.182 4.470 0.000 0.000 0.306 419 S C -0.870 173.925 174.600 0.325 0.000 1.100 419 S CA -0.716 57.621 58.200 0.229 0.000 1.087 419 S CB 1.274 64.541 63.200 0.112 0.000 1.019 419 S HN 0.595 nan 8.310 nan 0.000 0.480 420 L N 4.456 125.881 121.223 0.337 0.000 2.277 420 L HA 0.531 4.871 4.340 0.000 0.000 0.284 420 L C -0.815 176.189 176.870 0.223 0.000 1.028 420 L CA -0.372 54.657 54.840 0.316 0.000 0.835 420 L CB 0.478 42.789 42.059 0.420 0.000 1.215 420 L HN 0.509 nan 8.230 nan 0.000 0.425 421 I N 3.512 124.151 120.570 0.114 0.000 2.331 421 I HA 0.331 4.501 4.170 0.000 0.000 0.292 421 I C 0.117 176.222 176.117 -0.021 0.000 0.998 421 I CA -0.242 61.074 61.300 0.027 0.000 1.267 421 I CB 1.352 39.344 38.000 -0.012 0.000 1.386 421 I HN 0.501 nan 8.210 nan 0.000 0.476 422 M N 5.950 125.514 119.600 -0.060 0.000 2.113 422 M HA 0.349 4.829 4.480 0.000 0.000 0.352 422 M C -0.504 175.620 176.300 -0.294 0.000 1.170 422 M CA -0.203 54.954 55.300 -0.238 0.000 1.053 422 M CB 0.805 33.282 32.600 -0.205 0.000 1.601 422 M HN 0.512 nan 8.290 nan 0.000 0.459 423 E N 3.060 123.021 120.200 -0.397 0.000 2.151 423 E HA 0.502 4.852 4.350 0.000 0.000 0.275 423 E C -1.501 174.856 176.600 -0.404 0.000 0.936 423 E CA -0.320 55.925 56.400 -0.258 0.000 0.777 423 E CB 1.629 31.239 29.700 -0.151 0.000 1.108 423 E HN 0.391 nan 8.360 nan 0.000 0.401 424 F N 1.977 121.969 119.950 0.070 0.000 2.508 424 F HA 0.173 4.700 4.527 0.000 0.000 0.325 424 F C 0.728 176.620 175.800 0.152 0.000 1.090 424 F CA -1.067 57.023 58.000 0.151 0.000 0.945 424 F CB 1.165 40.308 39.000 0.238 0.000 1.156 424 F HN 0.410 nan 8.300 nan 0.000 0.463 425 D N 1.032 121.643 120.400 0.351 0.000 2.414 425 D HA 0.000 4.640 4.640 0.000 0.000 0.259 425 D C 1.025 177.439 176.300 0.190 0.000 1.269 425 D CA -0.358 53.767 54.000 0.208 0.000 1.028 425 D CB 0.352 41.281 40.800 0.215 0.000 1.093 425 D HN 0.605 nan 8.370 nan 0.000 0.545 426 Q N -0.487 119.254 119.800 -0.099 0.000 2.437 426 Q HA -0.108 4.232 4.340 0.000 0.000 0.210 426 Q C 0.710 176.580 176.000 -0.216 0.000 0.972 426 Q CA 1.092 56.735 55.803 -0.267 0.000 0.903 426 Q CB -0.509 27.898 28.738 -0.551 0.000 0.967 426 Q HN 0.529 nan 8.270 nan 0.000 0.486 427 F N 0.242 120.350 119.950 0.263 0.000 2.641 427 F HA 0.471 4.998 4.527 0.000 0.000 0.302 427 F C 1.414 177.389 175.800 0.291 0.000 1.098 427 F CA -0.000 58.141 58.000 0.236 0.000 1.318 427 F CB 0.597 39.694 39.000 0.160 0.000 1.035 427 F HN 0.204 nan 8.300 nan 0.000 0.551 428 G N 0.433 109.510 108.800 0.462 0.000 2.143 428 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 428 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 428 G C 0.150 175.459 174.900 0.681 0.000 0.981 428 G CA -0.348 45.001 45.100 0.415 0.000 0.665 428 G HN 0.407 nan 8.290 nan 0.000 0.528 429 Q N -0.420 119.789 119.800 0.682 0.000 2.279 429 Q HA 0.578 4.918 4.340 0.000 0.000 0.256 429 Q C 0.292 176.661 176.000 0.615 0.000 0.937 429 Q CA -0.854 55.369 55.803 0.701 0.000 0.933 429 Q CB 1.912 30.938 28.738 0.481 0.000 1.189 429 Q HN 0.342 nan 8.270 nan 0.000 0.417 430 L N 3.366 124.920 121.223 0.551 0.000 2.462 430 L HA 0.106 4.446 4.340 0.000 0.000 0.272 430 L C -0.484 176.375 176.870 -0.019 0.000 1.166 430 L CA 0.929 55.750 54.840 -0.031 0.000 0.880 430 L CB 0.264 42.145 42.059 -0.297 0.000 1.142 430 L HN 0.630 nan 8.230 nan 0.000 0.473 431 M N 2.996 122.514 119.600 -0.137 0.000 2.267 431 M HA 0.225 4.705 4.480 0.000 0.000 0.303 431 M C 1.415 177.650 176.300 -0.108 0.000 1.164 431 M CA -0.026 55.237 55.300 -0.063 0.000 1.060 431 M CB 1.282 33.851 32.600 -0.052 0.000 1.455 431 M HN 0.755 nan 8.290 nan 0.000 0.483 432 S N -1.695 113.962 115.700 -0.072 0.000 2.562 432 S HA -0.056 4.414 4.470 0.000 0.000 0.221 432 S C 1.382 175.895 174.600 -0.145 0.000 0.975 432 S CA 0.833 58.975 58.200 -0.096 0.000 0.918 432 S CB -0.790 62.374 63.200 -0.061 0.000 0.772 432 S HN 0.887 nan 8.310 nan 0.000 0.531 433 T N -1.730 112.744 114.554 -0.134 0.000 3.057 433 T HA 0.363 4.713 4.350 0.000 0.000 0.254 433 T C 1.133 175.741 174.700 -0.153 0.000 1.094 433 T CA 0.273 62.292 62.100 -0.135 0.000 1.088 433 T CB -0.420 68.392 68.868 -0.092 0.000 0.934 433 T HN 0.400 nan 8.240 nan 0.000 0.497 434 G N 1.077 109.778 108.800 -0.166 0.000 2.621 434 G HA2 0.290 4.250 3.960 0.000 0.000 0.271 434 G HA3 0.290 4.250 3.960 0.000 0.000 0.271 434 G C 0.418 175.239 174.900 -0.133 0.000 1.236 434 G CA -0.559 44.457 45.100 -0.141 0.000 0.958 434 G HN 0.290 nan 8.290 nan 0.000 0.512 435 N N -1.172 117.502 118.700 -0.043 0.000 2.244 435 N HA -0.022 4.718 4.740 0.000 0.000 0.183 435 N C 0.481 176.054 175.510 0.105 0.000 1.016 435 N CA 0.791 53.871 53.050 0.051 0.000 0.866 435 N CB -0.006 38.557 38.487 0.127 0.000 0.980 435 N HN 0.383 nan 8.380 nan 0.000 0.430 436 I N 0.760 121.344 120.570 0.024 0.000 2.378 436 I HA 0.310 4.480 4.170 0.000 0.000 0.291 436 I C -0.752 175.267 176.117 -0.163 0.000 0.992 436 I CA -0.892 60.401 61.300 -0.011 0.000 1.154 436 I CB 1.551 39.543 38.000 -0.013 0.000 1.315 436 I HN 0.172 nan 8.210 nan 0.000 0.448 437 N N 1.572 120.185 118.700 -0.145 0.000 2.934 437 N HA 0.226 4.966 4.740 0.000 0.000 0.253 437 N C 0.229 175.670 175.510 -0.114 0.000 1.466 437 N CA -0.701 52.232 53.050 -0.194 0.000 0.858 437 N CB 0.952 39.320 38.487 -0.197 0.000 1.459 437 N HN 0.356 nan 8.380 nan 0.000 0.532 438 S N -2.101 113.551 115.700 -0.080 0.000 2.547 438 S HA -0.163 4.307 4.470 0.000 0.000 0.235 438 S C 1.417 176.054 174.600 0.061 0.000 0.980 438 S CA 1.155 59.373 58.200 0.031 0.000 0.941 438 S CB -1.335 61.907 63.200 0.070 0.000 0.763 438 S HN 0.827 nan 8.310 nan 0.000 0.532 439 T N -0.167 114.404 114.554 0.029 0.000 3.072 439 T HA 0.050 4.400 4.350 0.000 0.000 0.266 439 T C 0.914 175.672 174.700 0.096 0.000 1.127 439 T CA 0.803 62.939 62.100 0.059 0.000 1.107 439 T CB -0.802 68.092 68.868 0.044 0.000 0.910 439 T HN 0.640 nan 8.240 nan 0.000 0.513 440 T N -0.837 113.780 114.554 0.106 0.000 2.940 440 T HA 0.473 4.823 4.350 0.000 0.000 0.288 440 T C -0.240 174.549 174.700 0.148 0.000 1.045 440 T CA -0.699 61.470 62.100 0.116 0.000 1.018 440 T CB 1.327 70.262 68.868 0.112 0.000 1.151 440 T HN 0.013 nan 8.240 nan 0.000 0.529 441 T N 3.264 117.895 114.554 0.127 0.000 2.792 441 T HA 0.210 4.560 4.350 0.000 0.000 0.286 441 T C -0.828 174.017 174.700 0.241 0.000 0.970 441 T CA 0.053 62.235 62.100 0.137 0.000 1.187 441 T CB -0.661 68.240 68.868 0.056 0.000 0.915 441 T HN 0.547 nan 8.240 nan 0.000 0.529 442 W N 2.483 123.801 121.300 0.030 0.000 3.372 442 W HA 0.513 5.173 4.660 0.000 0.000 0.315 442 W C -0.390 176.168 176.519 0.065 0.000 1.223 442 W CA -0.576 56.788 57.345 0.031 0.000 1.202 442 W CB 1.755 31.244 29.460 0.048 0.000 1.367 442 W HN 0.933 nan 8.180 nan 0.000 0.531 443 G N 2.371 110.776 108.800 -0.659 0.000 2.336 443 G HA2 0.137 4.097 3.960 0.000 0.000 0.286 443 G HA3 0.137 4.097 3.960 0.000 0.000 0.286 443 G C -1.786 172.734 174.900 -0.632 0.000 1.269 443 G CA -0.938 43.819 45.100 -0.573 0.000 0.873 443 G HN 0.499 nan 8.290 nan 0.000 0.494 444 E N 0.246 120.226 120.200 -0.367 0.000 2.283 444 E HA 0.450 4.800 4.350 0.000 0.000 0.278 444 E C -0.246 176.269 176.600 -0.141 0.000 1.027 444 E CA -0.560 55.649 56.400 -0.319 0.000 0.843 444 E CB 0.905 30.573 29.700 -0.053 0.000 1.062 444 E HN 0.448 nan 8.360 nan 0.000 0.401 445 K N 5.808 125.992 120.400 -0.361 0.000 2.264 445 K HA 0.306 4.626 4.320 0.000 0.000 0.277 445 K C -2.421 174.041 176.600 -0.230 0.000 1.067 445 K CA -2.090 53.947 56.287 -0.417 0.000 0.900 445 K CB 0.865 32.617 32.500 -1.245 0.000 1.124 445 K HN 0.302 nan 8.250 nan 0.000 0.469 446 P HA -0.034 nan 4.420 nan 0.000 0.271 446 P C -1.073 176.225 177.300 -0.005 0.000 1.216 446 P CA -0.351 62.748 63.100 -0.000 0.000 0.776 446 P CB 0.362 32.090 31.700 0.047 0.000 0.881 447 W N 3.077 124.311 121.300 -0.111 0.000 2.347 447 W HA 0.315 4.975 4.660 -0.000 0.000 0.333 447 W C 1.229 177.710 176.519 -0.063 0.000 1.383 447 W CA 2.286 59.571 57.345 -0.099 0.000 1.283 447 W CB -0.101 29.312 29.460 -0.079 0.000 1.253 447 W HN 0.794 nan 8.180 nan 0.000 0.563 448 G N 3.195 111.724 108.800 -0.452 0.000 2.218 448 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 448 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 448 G C -0.406 174.384 174.900 -0.184 0.000 0.994 448 G CA 0.123 45.020 45.100 -0.339 0.000 0.637 448 G HN 1.068 nan 8.290 nan 0.000 0.505 449 N N -1.283 117.342 118.700 -0.125 0.000 3.039 449 N HA 0.503 5.243 4.740 0.000 0.000 0.257 449 N C -0.396 175.129 175.510 0.025 0.000 1.497 449 N CA -0.747 52.278 53.050 -0.042 0.000 0.861 449 N CB 0.087 38.579 38.487 0.008 0.000 1.479 449 N HN -0.136 nan 8.380 nan 0.000 0.547 450 N N -0.817 117.956 118.700 0.122 0.000 2.273 450 N HA 0.107 4.847 4.740 0.000 0.000 0.231 450 N C -0.395 175.317 175.510 0.335 0.000 1.134 450 N CA 0.015 53.262 53.050 0.329 0.000 0.856 450 N CB 0.023 38.658 38.487 0.246 0.000 1.068 450 N HN 0.817 nan 8.380 nan 0.000 0.510 451 T N -1.970 112.723 114.554 0.231 0.000 2.766 451 T HA 0.372 4.722 4.350 0.000 0.000 0.295 451 T C 0.382 175.258 174.700 0.294 0.000 1.024 451 T CA -0.368 61.843 62.100 0.185 0.000 1.018 451 T CB 1.211 70.150 68.868 0.117 0.000 1.002 451 T HN -0.185 nan 8.240 nan 0.000 0.532 452 V N 2.562 122.584 119.914 0.181 0.000 2.376 452 V HA 0.338 4.458 4.120 0.000 0.000 0.287 452 V C -0.397 175.776 176.094 0.132 0.000 1.015 452 V CA -0.869 61.538 62.300 0.177 0.000 0.834 452 V CB 1.350 33.195 31.823 0.037 0.000 1.001 452 V HN 0.827 nan 8.190 nan 0.000 0.428 453 Q N 6.889 126.773 119.800 0.139 0.000 2.360 453 Q HA 0.326 4.666 4.340 0.000 0.000 0.254 453 Q C -1.789 174.363 176.000 0.253 0.000 0.975 453 Q CA -1.977 53.925 55.803 0.165 0.000 0.912 453 Q CB 2.144 30.980 28.738 0.164 0.000 1.212 453 Q HN 0.457 nan 8.270 nan 0.000 0.452 454 P HA -0.018 nan 4.420 nan 0.000 0.235 454 P C 0.285 177.786 177.300 0.336 0.000 1.177 454 P CA 0.191 63.485 63.100 0.322 0.000 0.785 454 P CB 0.631 32.455 31.700 0.207 0.000 0.885 455 R N 1.915 122.531 120.500 0.193 0.000 2.399 455 R HA 0.184 4.524 4.340 0.000 0.000 0.324 455 R C -2.118 174.035 176.300 -0.245 0.000 1.030 455 R CA -1.437 54.670 56.100 0.011 0.000 0.984 455 R CB -0.177 30.128 30.300 0.008 0.000 0.961 455 R HN 0.068 nan 8.270 nan 0.000 0.433 456 P HA 0.043 nan 4.420 nan 0.000 0.272 456 P C -0.939 175.719 177.300 -1.070 0.000 1.230 456 P CA -0.224 62.030 63.100 -1.411 0.000 0.788 456 P CB 1.174 32.405 31.700 -0.782 0.000 0.949 457 S N -0.632 114.179 115.700 -1.482 0.000 2.595 457 S HA 0.370 4.840 4.470 0.000 0.000 0.281 457 S C 0.939 175.272 174.600 -0.445 0.000 1.117 457 S CA -0.448 57.321 58.200 -0.719 0.000 0.873 457 S CB 0.422 63.327 63.200 -0.492 0.000 1.108 457 S HN 0.653 nan 8.310 nan 0.000 0.477 458 H N 1.184 120.165 119.070 -0.147 0.000 2.456 458 H HA -0.031 4.525 4.556 0.000 0.000 0.296 458 H C 1.737 177.119 175.328 0.089 0.000 1.079 458 H CA 2.331 58.373 56.048 -0.010 0.000 1.322 458 H CB -1.135 28.626 29.762 -0.003 0.000 1.388 458 H HN 0.610 nan 8.280 nan 0.000 0.538 459 T N -3.371 111.007 114.554 -0.293 0.000 2.929 459 T HA -0.181 4.169 4.350 0.000 0.000 0.271 459 T C 1.337 176.181 174.700 0.241 0.000 1.085 459 T CA 0.824 62.926 62.100 0.005 0.000 1.125 459 T CB -0.536 68.294 68.868 -0.063 0.000 0.874 459 T HN 0.420 nan 8.240 nan 0.000 0.494 460 W N 2.153 123.441 121.300 -0.020 0.000 2.392 460 W HA 0.193 4.853 4.660 0.000 0.000 0.279 460 W C 2.415 178.941 176.519 0.010 0.000 1.225 460 W CA -0.117 57.235 57.345 0.012 0.000 1.233 460 W CB -0.694 28.809 29.460 0.073 0.000 1.122 460 W HN 0.310 nan 8.180 nan 0.000 0.561 461 K N 0.577 121.146 120.400 0.282 0.000 2.160 461 K HA -0.178 4.142 4.320 0.000 0.000 0.206 461 K C 1.832 178.445 176.600 0.022 0.000 1.047 461 K CA 1.322 57.698 56.287 0.149 0.000 0.930 461 K CB -0.469 32.160 32.500 0.214 0.000 0.720 461 K HN 0.128 nan 8.250 nan 0.000 0.450 462 L N 0.077 121.336 121.223 0.061 0.000 2.353 462 L HA -0.187 4.153 4.340 0.000 0.000 0.220 462 L C 1.980 178.825 176.870 -0.041 0.000 1.133 462 L CA 0.445 55.295 54.840 0.016 0.000 0.798 462 L CB -0.330 41.752 42.059 0.038 0.000 0.922 462 L HN 0.339 nan 8.230 nan 0.000 0.445 463 C N -0.713 118.543 119.300 -0.074 0.000 2.618 463 C HA 0.153 4.613 4.460 0.000 0.000 0.264 463 C C 1.388 176.303 174.990 -0.125 0.000 1.334 463 C CA -0.527 58.425 59.018 -0.110 0.000 1.731 463 C CB -0.659 27.002 27.740 -0.131 0.000 1.852 463 C HN 0.295 nan 8.230 nan 0.000 0.566 464 M N 2.489 121.924 119.600 -0.275 0.000 2.255 464 M HA 0.268 4.748 4.480 0.000 0.000 0.336 464 M C -2.394 173.759 176.300 -0.245 0.000 1.135 464 M CA -2.758 52.211 55.300 -0.551 0.000 1.145 464 M CB -0.265 31.523 32.600 -1.354 0.000 1.473 464 M HN -0.135 nan 8.290 nan 0.000 0.462 465 P HA -0.006 nan 4.420 nan 0.000 0.276 465 P C -0.264 177.149 177.300 0.188 0.000 1.264 465 P CA -0.183 62.849 63.100 -0.115 0.000 0.769 465 P CB -0.094 31.188 31.700 -0.696 0.000 0.840 466 N N 4.197 123.094 118.700 0.327 0.000 2.160 466 N HA -0.164 4.576 4.740 0.000 0.000 0.283 466 N C 1.543 177.249 175.510 0.326 0.000 1.363 466 N CA 0.357 53.581 53.050 0.290 0.000 0.848 466 N CB 0.498 39.113 38.487 0.212 0.000 1.127 466 N HN 0.448 nan 8.380 nan 0.000 0.493 467 R N 2.924 123.614 120.500 0.317 0.000 2.189 467 R HA -0.059 4.281 4.340 0.000 0.000 0.218 467 R C 1.410 177.771 176.300 0.102 0.000 1.074 467 R CA 0.992 57.228 56.100 0.227 0.000 0.991 467 R CB -0.020 30.364 30.300 0.139 0.000 0.883 467 R HN 0.603 nan 8.270 nan 0.000 0.457 468 E N 0.904 121.144 120.200 0.066 0.000 2.086 468 E HA -0.065 4.285 4.350 0.000 0.000 0.190 468 E C 1.891 178.455 176.600 -0.060 0.000 0.975 468 E CA 0.708 57.111 56.400 0.005 0.000 0.813 468 E CB 0.276 29.978 29.700 0.003 0.000 0.768 468 E HN 0.197 nan 8.360 nan 0.000 0.457 469 V N 0.477 120.315 119.914 -0.127 0.000 2.295 469 V HA -0.232 3.888 4.120 0.000 0.000 0.246 469 V C 0.881 176.677 176.094 -0.498 0.000 1.049 469 V CA 1.567 63.645 62.300 -0.369 0.000 1.024 469 V CB -0.395 31.084 31.823 -0.574 0.000 0.648 469 V HN 0.316 nan 8.190 nan 0.000 0.447 470 Y N 0.161 120.474 120.300 0.022 0.000 2.883 470 Y HA 0.241 4.791 4.550 0.000 0.000 0.385 470 Y C 1.893 177.790 175.900 -0.005 0.000 1.067 470 Y CA 0.028 58.128 58.100 -0.000 0.000 1.682 470 Y CB -0.296 38.151 38.460 -0.021 0.000 1.606 470 Y HN 0.233 nan 8.280 nan 0.000 0.508 471 S N -1.543 114.185 115.700 0.047 0.000 2.481 471 S HA -0.040 4.430 4.470 0.000 0.000 0.231 471 S C 0.930 175.543 174.600 0.023 0.000 0.996 471 S CA 0.730 58.946 58.200 0.026 0.000 0.942 471 S CB -0.416 62.782 63.200 -0.003 0.000 0.768 471 S HN 0.444 nan 8.310 nan 0.000 0.520 472 T N -1.011 113.563 114.554 0.034 0.000 2.916 472 T HA 0.694 5.044 4.350 0.000 0.000 0.292 472 T C -3.500 171.232 174.700 0.054 0.000 1.055 472 T CA -2.339 59.778 62.100 0.027 0.000 1.009 472 T CB 1.446 70.321 68.868 0.011 0.000 1.118 472 T HN -0.101 nan 8.240 nan 0.000 0.497 473 P HA 0.497 nan 4.420 nan 0.000 0.271 473 P C -0.949 176.369 177.300 0.031 0.000 1.216 473 P CA -0.304 62.803 63.100 0.011 0.000 0.776 473 P CB 0.388 32.073 31.700 -0.026 0.000 0.881 474 A N 1.986 124.822 122.820 0.028 0.000 2.350 474 A HA 0.885 5.205 4.320 0.000 0.000 0.318 474 A C -0.883 176.661 177.584 -0.067 0.000 1.132 474 A CA -0.495 51.566 52.037 0.041 0.000 0.811 474 A CB 1.470 20.591 19.000 0.203 0.000 1.313 474 A HN 0.573 nan 8.150 nan 0.000 0.454 475 A N 0.015 122.807 122.820 -0.047 0.000 2.549 475 A HA 0.796 5.116 4.320 0.000 0.000 0.297 475 A C -0.660 176.893 177.584 -0.053 0.000 1.061 475 A CA -0.416 51.563 52.037 -0.097 0.000 0.690 475 A CB 1.431 20.380 19.000 -0.086 0.000 1.287 475 A HN 0.916 nan 8.150 nan 0.000 0.402 476 T N 2.054 116.555 114.554 -0.089 0.000 2.890 476 T HA 0.465 4.815 4.350 0.000 0.000 0.295 476 T C -0.765 173.965 174.700 0.050 0.000 0.993 476 T CA 0.007 62.126 62.100 0.032 0.000 0.979 476 T CB 0.809 69.785 68.868 0.182 0.000 0.967 476 T HN 0.613 nan 8.240 nan 0.000 0.441 477 I N 3.285 123.899 120.570 0.073 0.000 2.306 477 I HA 0.449 4.619 4.170 0.000 0.000 0.288 477 I C -0.261 175.932 176.117 0.126 0.000 1.036 477 I CA -0.036 61.306 61.300 0.070 0.000 1.221 477 I CB 0.341 38.348 38.000 0.011 0.000 1.385 477 I HN 0.484 nan 8.210 nan 0.000 0.472 478 S N 7.048 122.871 115.700 0.205 0.000 2.608 478 S HA 0.451 4.921 4.470 0.000 0.000 0.291 478 S C -0.189 174.457 174.600 0.077 0.000 1.146 478 S CA -0.727 57.555 58.200 0.137 0.000 1.043 478 S CB 1.468 64.736 63.200 0.112 0.000 1.037 478 S HN 0.724 nan 8.310 nan 0.000 0.520 479 R N 0.258 120.782 120.500 0.040 0.000 2.698 479 R HA 0.152 4.492 4.340 0.000 0.000 0.266 479 R C -0.792 175.533 176.300 0.041 0.000 1.026 479 R CA 0.184 56.300 56.100 0.027 0.000 1.102 479 R CB -0.030 30.279 30.300 0.016 0.000 0.978 479 R HN 0.615 nan 8.270 nan 0.000 0.436 480 C N 4.845 124.174 119.300 0.049 0.000 2.949 480 C HA 0.483 4.943 4.460 0.000 0.000 0.306 480 C C 0.411 175.456 174.990 0.092 0.000 1.045 480 C CA -0.150 58.924 59.018 0.095 0.000 1.414 480 C CB -0.180 27.646 27.740 0.144 0.000 1.854 480 C HN 1.018 nan 8.230 nan 0.000 0.487 481 G N 4.563 113.412 108.800 0.081 0.000 2.491 481 G HA2 0.480 4.440 3.960 0.000 0.000 0.238 481 G HA3 0.480 4.440 3.960 0.000 0.000 0.238 481 G C -0.686 174.283 174.900 0.115 0.000 1.277 481 G CA -0.111 45.035 45.100 0.076 0.000 0.851 481 G HN 0.854 nan 8.290 nan 0.000 0.573 482 L N 1.346 122.638 121.223 0.115 0.000 2.346 482 L HA 0.332 4.672 4.340 0.000 0.000 0.276 482 L C 0.359 177.297 176.870 0.112 0.000 1.006 482 L CA -0.834 54.100 54.840 0.157 0.000 0.817 482 L CB 1.903 44.086 42.059 0.207 0.000 1.272 482 L HN 0.582 nan 8.230 nan 0.000 0.421 483 D N 1.066 121.530 120.400 0.107 0.000 2.702 483 D HA -0.191 4.449 4.640 0.000 0.000 0.233 483 D C 1.125 177.457 176.300 0.054 0.000 1.164 483 D CA 1.001 55.046 54.000 0.074 0.000 0.638 483 D CB -0.222 40.626 40.800 0.080 0.000 1.041 483 D HN 0.644 nan 8.370 nan 0.000 0.422 484 S N -0.937 114.792 115.700 0.049 0.000 2.399 484 S HA -0.092 4.378 4.470 0.000 0.000 0.231 484 S C 2.138 176.754 174.600 0.026 0.000 1.022 484 S CA 0.973 59.195 58.200 0.037 0.000 0.983 484 S CB 0.078 63.299 63.200 0.035 0.000 0.803 484 S HN 0.533 nan 8.310 nan 0.000 0.480 485 I N 1.657 122.239 120.570 0.020 0.000 2.163 485 I HA -0.187 3.983 4.170 0.000 0.000 0.240 485 I C 2.715 178.840 176.117 0.014 0.000 1.081 485 I CA 1.160 62.467 61.300 0.013 0.000 1.353 485 I CB -0.486 37.518 38.000 0.006 0.000 1.054 485 I HN 0.264 nan 8.210 nan 0.000 0.407 486 A N 0.528 123.359 122.820 0.018 0.000 1.902 486 A HA -0.157 4.163 4.320 0.000 0.000 0.217 486 A C 2.214 179.810 177.584 0.020 0.000 1.181 486 A CA 2.023 54.072 52.037 0.019 0.000 0.623 486 A CB -1.004 18.009 19.000 0.023 0.000 0.818 486 A HN 0.386 nan 8.150 nan 0.000 0.443 487 V N -3.347 116.582 119.914 0.026 0.000 3.623 487 V HA 0.168 4.288 4.120 0.000 0.000 0.271 487 V C 0.512 176.619 176.094 0.020 0.000 1.248 487 V CA 0.914 63.229 62.300 0.025 0.000 1.156 487 V CB -0.790 31.052 31.823 0.032 0.000 0.870 487 V HN 0.507 nan 8.190 nan 0.000 0.453 488 D N 1.337 121.748 120.400 0.018 0.000 2.708 488 D HA -0.138 4.502 4.640 0.000 0.000 0.236 488 D C 1.284 177.593 176.300 0.015 0.000 1.146 488 D CA 1.468 55.476 54.000 0.014 0.000 0.662 488 D CB -1.465 39.341 40.800 0.011 0.000 1.059 488 D HN 1.482 nan 8.370 nan 0.000 0.428 489 G N -1.268 107.544 108.800 0.019 0.000 2.225 489 G HA2 -0.086 3.874 3.960 0.000 0.000 0.267 489 G HA3 -0.086 3.874 3.960 0.000 0.000 0.267 489 G C 0.592 175.503 174.900 0.018 0.000 1.024 489 G CA 0.752 45.863 45.100 0.019 0.000 0.784 489 G HN 1.467 nan 8.290 nan 0.000 0.507 490 A N 0.061 122.893 122.820 0.020 0.000 2.565 490 A HA 0.507 4.827 4.320 0.000 0.000 0.237 490 A C 0.138 177.733 177.584 0.019 0.000 1.053 490 A CA 0.267 52.315 52.037 0.018 0.000 0.755 490 A CB 0.379 19.391 19.000 0.020 0.000 0.980 490 A HN 0.204 nan 8.150 nan 0.000 0.506 491 P HA -0.112 nan 4.420 nan 0.000 0.218 491 P C 1.013 178.322 177.300 0.015 0.000 1.148 491 P CA 1.763 64.871 63.100 0.014 0.000 0.822 491 P CB 0.056 31.764 31.700 0.012 0.000 0.784 492 S N -1.590 114.120 115.700 0.016 0.000 2.685 492 S HA 0.222 4.692 4.470 0.000 0.000 0.240 492 S C 1.041 175.655 174.600 0.022 0.000 0.967 492 S CA -0.335 57.876 58.200 0.017 0.000 1.009 492 S CB -0.472 62.739 63.200 0.018 0.000 0.776 492 S HN -0.030 nan 8.310 nan 0.000 0.467 493 R N 0.866 121.381 120.500 0.025 0.000 2.596 493 R HA 0.392 4.733 4.340 0.000 0.000 0.369 493 R C -0.567 175.753 176.300 0.034 0.000 1.042 493 R CA -0.078 56.043 56.100 0.035 0.000 1.120 493 R CB 0.489 30.814 30.300 0.041 0.000 1.353 493 R HN 0.274 nan 8.270 nan 0.000 0.564 494 S N 1.310 117.020 115.700 0.016 0.000 2.472 494 S HA 0.581 5.051 4.470 0.000 0.000 0.303 494 S C 0.514 175.091 174.600 -0.039 0.000 1.099 494 S CA -0.727 57.477 58.200 0.007 0.000 1.077 494 S CB 1.719 64.925 63.200 0.010 0.000 1.031 494 S HN 0.277 nan 8.310 nan 0.000 0.487 495 I N -0.525 119.999 120.570 -0.078 0.000 3.775 495 I HA 0.722 4.892 4.170 0.000 0.000 0.272 495 I C -0.917 175.135 176.117 -0.108 0.000 1.292 495 I CA -0.964 60.220 61.300 -0.193 0.000 1.050 495 I CB 0.991 38.687 38.000 -0.507 0.000 1.422 495 I HN 0.246 nan 8.210 nan 0.000 0.561 496 D N 0.731 121.047 120.400 -0.140 0.000 2.350 496 D HA 0.409 5.049 4.640 0.000 0.000 0.245 496 D C -1.611 174.631 176.300 -0.096 0.000 1.036 496 D CA -0.074 53.885 54.000 -0.070 0.000 0.848 496 D CB 2.230 42.997 40.800 -0.055 0.000 1.307 496 D HN 0.644 nan 8.370 nan 0.000 0.469 497 C N 3.221 122.486 119.300 -0.059 0.000 2.369 497 C HA 0.673 5.133 4.460 0.000 0.000 0.322 497 C C -0.486 174.466 174.990 -0.063 0.000 1.258 497 C CA -0.649 58.252 59.018 -0.195 0.000 1.487 497 C CB -0.042 27.608 27.740 -0.151 0.000 2.165 497 C HN 0.653 nan 8.230 nan 0.000 0.483 498 M N 6.542 126.015 119.600 -0.212 0.000 2.167 498 M HA 0.537 5.017 4.480 0.000 0.000 0.333 498 M C -1.259 174.800 176.300 -0.402 0.000 1.030 498 M CA -0.675 54.500 55.300 -0.208 0.000 0.963 498 M CB 1.193 33.698 32.600 -0.157 0.000 1.589 498 M HN 0.747 nan 8.290 nan 0.000 0.431 499 L N 7.079 127.904 121.223 -0.663 0.000 2.290 499 L HA 0.529 4.869 4.340 0.000 0.000 0.284 499 L C -1.208 175.352 176.870 -0.516 0.000 1.078 499 L CA 0.154 54.488 54.840 -0.843 0.000 0.815 499 L CB 0.655 41.886 42.059 -1.381 0.000 1.162 499 L HN 0.642 nan 8.230 nan 0.000 0.435 500 I N 6.568 126.874 120.570 -0.440 0.000 2.362 500 I HA 0.344 4.514 4.170 0.000 0.000 0.289 500 I C -0.490 175.423 176.117 -0.340 0.000 0.994 500 I CA -0.532 60.583 61.300 -0.309 0.000 1.158 500 I CB 1.310 39.181 38.000 -0.215 0.000 1.315 500 I HN 0.480 nan 8.210 nan 0.000 0.451 501 I N 6.510 126.874 120.570 -0.343 0.000 2.315 501 I HA 0.235 4.405 4.170 0.000 0.000 0.291 501 I C 0.244 176.203 176.117 -0.264 0.000 1.006 501 I CA -0.229 60.807 61.300 -0.440 0.000 1.265 501 I CB 0.542 38.116 38.000 -0.709 0.000 1.387 501 I HN 0.612 nan 8.210 nan 0.000 0.475 502 N N 3.488 122.068 118.700 -0.199 0.000 2.735 502 N HA -0.216 4.524 4.740 0.000 0.000 0.248 502 N C -0.058 175.417 175.510 -0.059 0.000 1.083 502 N CA 0.756 53.760 53.050 -0.076 0.000 0.703 502 N CB -0.884 37.598 38.487 -0.009 0.000 1.005 502 N HN 0.600 nan 8.380 nan 0.000 0.550 503 K N 0.921 121.275 120.400 -0.078 0.000 2.368 503 K HA 0.216 4.536 4.320 0.000 0.000 0.282 503 K C -2.317 174.256 176.600 -0.046 0.000 1.035 503 K CA -1.294 54.958 56.287 -0.058 0.000 0.973 503 K CB 0.644 33.104 32.500 -0.067 0.000 0.957 503 K HN -0.099 nan 8.250 nan 0.000 0.474 504 P HA 0.070 nan 4.420 nan 0.000 0.268 504 P C -1.477 175.803 177.300 -0.034 0.000 1.205 504 P CA -0.035 63.043 63.100 -0.037 0.000 0.771 504 P CB 0.704 32.384 31.700 -0.034 0.000 0.858 505 K N 2.367 122.746 120.400 -0.034 0.000 2.588 505 K HA 0.549 4.869 4.320 0.000 0.000 0.250 505 K C 0.408 176.987 176.600 -0.034 0.000 0.972 505 K CA 0.237 56.505 56.287 -0.032 0.000 0.821 505 K CB 0.906 33.386 32.500 -0.034 0.000 1.249 505 K HN 0.595 nan 8.250 nan 0.000 0.442 506 G N 1.792 110.573 108.800 -0.031 0.000 2.634 506 G HA2 -0.334 3.626 3.960 0.000 0.000 0.309 506 G HA3 -0.334 3.626 3.960 0.000 0.000 0.309 506 G C 0.482 175.363 174.900 -0.032 0.000 1.265 506 G CA 0.668 45.750 45.100 -0.031 0.000 0.998 506 G HN 1.380 nan 8.290 nan 0.000 0.551 507 V N -1.568 118.328 119.914 -0.031 0.000 3.342 507 V HA 0.747 4.867 4.120 0.000 0.000 0.322 507 V C 1.226 177.299 176.094 -0.036 0.000 1.370 507 V CA 0.794 63.075 62.300 -0.032 0.000 1.170 507 V CB -0.375 31.434 31.823 -0.023 0.000 1.101 507 V HN 2.102 nan 8.190 nan 0.000 0.442 508 A N 0.638 123.438 122.820 -0.034 0.000 2.407 508 A HA 0.539 4.859 4.320 0.000 0.000 0.248 508 A C 1.251 178.798 177.584 -0.063 0.000 1.082 508 A CA 0.690 52.713 52.037 -0.023 0.000 0.785 508 A CB 0.466 19.462 19.000 -0.008 0.000 1.020 508 A HN 0.477 nan 8.150 nan 0.000 0.489 509 T N 0.532 115.029 114.554 -0.094 0.000 2.983 509 T HA 0.156 4.506 4.350 0.000 0.000 0.250 509 T C -0.279 174.161 174.700 -0.434 0.000 1.037 509 T CA 1.296 63.213 62.100 -0.305 0.000 1.142 509 T CB -0.203 68.401 68.868 -0.440 0.000 0.876 509 T HN 0.555 nan 8.240 nan 0.000 0.455 510 Y N 1.516 121.861 120.300 0.075 0.000 2.485 510 Y HA 0.572 5.122 4.550 0.000 0.000 0.345 510 Y C 0.341 176.321 175.900 0.133 0.000 0.998 510 Y CA -1.492 56.650 58.100 0.071 0.000 1.059 510 Y CB 1.706 40.200 38.460 0.057 0.000 1.234 510 Y HN -0.047 nan 8.280 nan 0.000 0.461 511 T N 0.792 115.462 114.554 0.195 0.000 2.909 511 T HA 0.828 5.178 4.350 0.000 0.000 0.299 511 T C -1.395 173.304 174.700 -0.001 0.000 1.073 511 T CA -0.840 61.326 62.100 0.109 0.000 0.999 511 T CB 1.079 69.947 68.868 0.001 0.000 1.098 511 T HN 0.549 nan 8.240 nan 0.000 0.477 512 L N 2.140 123.359 121.223 -0.006 0.000 2.381 512 L HA 0.612 4.952 4.340 0.000 0.000 0.274 512 L C -0.388 176.322 176.870 -0.266 0.000 0.988 512 L CA -0.798 53.921 54.840 -0.203 0.000 0.824 512 L CB 2.543 44.511 42.059 -0.152 0.000 1.263 512 L HN 0.805 nan 8.230 nan 0.000 0.410 513 T N 2.692 117.011 114.554 -0.391 0.000 2.809 513 T HA 0.526 4.876 4.350 0.000 0.000 0.284 513 T C -0.617 173.799 174.700 -0.473 0.000 0.992 513 T CA -0.301 61.622 62.100 -0.295 0.000 0.957 513 T CB 0.595 69.353 68.868 -0.184 0.000 0.942 513 T HN 0.090 nan 8.240 nan 0.000 0.439 514 F N 2.868 122.742 119.950 -0.128 0.000 2.371 514 F HA 0.493 5.020 4.527 0.000 0.000 0.363 514 F C 0.876 176.446 175.800 -0.384 0.000 1.122 514 F CA -0.921 56.896 58.000 -0.306 0.000 1.129 514 F CB 0.753 39.618 39.000 -0.225 0.000 1.173 514 F HN 0.224 nan 8.300 nan 0.000 0.489 515 R N 4.007 124.292 120.500 -0.358 0.000 2.343 515 R HA 0.532 4.872 4.340 0.000 0.000 0.320 515 R C -1.647 174.361 176.300 -0.487 0.000 0.956 515 R CA -0.547 55.379 56.100 -0.290 0.000 0.836 515 R CB 0.674 30.874 30.300 -0.168 0.000 1.151 515 R HN 0.452 nan 8.270 nan 0.000 0.450 516 F N 5.574 125.317 119.950 -0.345 0.000 2.410 516 F HA 0.446 4.973 4.527 0.000 0.000 0.349 516 F C -0.144 175.568 175.800 -0.146 0.000 1.117 516 F CA -0.508 57.301 58.000 -0.318 0.000 1.104 516 F CB 1.126 39.836 39.000 -0.483 0.000 1.122 516 F HN 0.221 nan 8.300 nan 0.000 0.483 517 L N 2.458 123.660 121.223 -0.035 0.000 2.359 517 L HA 0.462 4.802 4.340 0.000 0.000 0.256 517 L C -0.444 176.390 176.870 -0.060 0.000 1.026 517 L CA -1.150 53.705 54.840 0.025 0.000 0.828 517 L CB 1.745 43.796 42.059 -0.013 0.000 1.406 517 L HN 0.539 nan 8.230 nan 0.000 0.413 518 N N 0.757 119.493 118.700 0.060 0.000 2.738 518 N HA -0.229 4.511 4.740 0.000 0.000 0.249 518 N C 0.403 175.905 175.510 -0.014 0.000 1.047 518 N CA 0.774 53.841 53.050 0.028 0.000 0.707 518 N CB -1.308 37.169 38.487 -0.017 0.000 0.937 518 N HN 0.535 nan 8.380 nan 0.000 0.545 519 F N 0.916 120.869 119.950 0.004 0.000 2.269 519 F HA -0.148 4.379 4.527 0.000 0.000 0.301 519 F C 2.149 177.948 175.800 -0.002 0.000 1.082 519 F CA 1.430 59.426 58.000 -0.007 0.000 1.360 519 F CB -0.227 38.758 39.000 -0.025 0.000 1.041 519 F HN 0.418 nan 8.300 nan 0.000 0.512 520 N N 0.208 119.011 118.700 0.171 0.000 2.588 520 N HA -0.162 4.578 4.740 0.000 0.000 0.190 520 N C 1.530 177.074 175.510 0.057 0.000 1.094 520 N CA 0.545 53.652 53.050 0.095 0.000 0.921 520 N CB -0.346 38.185 38.487 0.073 0.000 0.959 520 N HN 0.126 nan 8.380 nan 0.000 0.448 521 R N 0.274 120.797 120.500 0.038 0.000 2.148 521 R HA 0.061 4.401 4.340 0.000 0.000 0.227 521 R C 0.343 176.657 176.300 0.023 0.000 1.103 521 R CA 0.308 56.419 56.100 0.018 0.000 0.983 521 R CB -0.453 29.842 30.300 -0.008 0.000 0.874 521 R HN 0.378 nan 8.270 nan 0.000 0.451 522 L N 1.704 122.950 121.223 0.038 0.000 2.453 522 L HA -0.026 4.314 4.340 0.000 0.000 0.272 522 L C 1.753 178.646 176.870 0.040 0.000 1.182 522 L CA -0.104 54.762 54.840 0.043 0.000 0.858 522 L CB 1.056 43.159 42.059 0.072 0.000 1.120 522 L HN 0.139 nan 8.230 nan 0.000 0.474 523 S N 0.887 116.606 115.700 0.033 0.000 2.453 523 S HA 0.153 4.623 4.470 0.000 0.000 0.231 523 S C 0.731 175.348 174.600 0.027 0.000 1.005 523 S CA 0.286 58.502 58.200 0.027 0.000 0.949 523 S CB 0.091 63.304 63.200 0.023 0.000 0.774 523 S HN 0.908 nan 8.310 nan 0.000 0.510 524 G N -0.601 108.218 108.800 0.033 0.000 2.428 524 G HA2 0.488 4.448 3.960 0.000 0.000 0.304 524 G HA3 0.488 4.448 3.960 0.000 0.000 0.304 524 G C -0.413 174.508 174.900 0.036 0.000 1.303 524 G CA -0.493 44.624 45.100 0.029 0.000 0.825 524 G HN 0.509 nan 8.290 nan 0.000 0.484 525 G N -0.385 108.431 108.800 0.026 0.000 2.305 525 G HA2 0.480 4.440 3.960 0.000 0.000 0.243 525 G HA3 0.480 4.440 3.960 0.000 0.000 0.243 525 G C -0.185 174.742 174.900 0.045 0.000 1.288 525 G CA 0.870 45.987 45.100 0.028 0.000 0.901 525 G HN 0.722 nan 8.290 nan 0.000 0.516 526 T N 2.565 117.159 114.554 0.067 0.000 2.916 526 T HA 0.284 4.634 4.350 0.000 0.000 0.298 526 T C -0.286 174.491 174.700 0.129 0.000 1.031 526 T CA -0.600 61.555 62.100 0.092 0.000 0.993 526 T CB 1.876 70.807 68.868 0.105 0.000 1.045 526 T HN 0.454 nan 8.240 nan 0.000 0.454 527 L N 3.603 124.901 121.223 0.126 0.000 2.513 527 L HA 0.280 4.620 4.340 0.000 0.000 0.272 527 L C -0.205 176.821 176.870 0.261 0.000 1.187 527 L CA -0.187 54.746 54.840 0.155 0.000 0.895 527 L CB -0.366 41.757 42.059 0.105 0.000 1.147 527 L HN 0.635 nan 8.230 nan 0.000 0.483 528 F N 6.215 126.225 119.950 0.100 0.000 2.661 528 F HA 0.256 4.783 4.527 0.000 0.000 0.356 528 F C 0.276 176.145 175.800 0.114 0.000 1.244 528 F CA -0.545 57.535 58.000 0.133 0.000 1.290 528 F CB -0.635 38.468 39.000 0.171 0.000 1.677 528 F HN 0.520 nan 8.300 nan 0.000 0.649 529 K N 3.553 124.056 120.400 0.173 0.000 2.530 529 K HA 0.225 4.546 4.320 0.000 0.000 0.230 529 K C 0.001 176.645 176.600 0.072 0.000 1.002 529 K CA -0.377 55.936 56.287 0.043 0.000 1.014 529 K CB 0.544 33.076 32.500 0.054 0.000 1.286 529 K HN 0.481 nan 8.250 nan 0.000 0.480 530 T N 0.374 114.956 114.554 0.047 0.000 2.868 530 T HA 0.151 4.501 4.350 0.000 0.000 0.292 530 T C 0.350 175.118 174.700 0.113 0.000 1.028 530 T CA -0.524 61.667 62.100 0.152 0.000 1.059 530 T CB 0.762 69.805 68.868 0.292 0.000 0.991 530 T HN 0.363 nan 8.240 nan 0.000 0.531 531 D N 0.536 121.010 120.400 0.123 0.000 2.352 531 D HA 0.200 4.840 4.640 0.000 0.000 0.238 531 D C 0.037 176.385 176.300 0.079 0.000 1.286 531 D CA -0.460 53.587 54.000 0.078 0.000 0.923 531 D CB 0.318 41.158 40.800 0.067 0.000 1.146 531 D HN 0.433 nan 8.370 nan 0.000 0.471 532 V N 1.653 121.591 119.914 0.040 0.000 2.470 532 V HA 0.109 4.229 4.120 0.000 0.000 0.276 532 V C 0.390 176.502 176.094 0.031 0.000 1.040 532 V CA -0.181 62.142 62.300 0.038 0.000 1.008 532 V CB 0.015 31.849 31.823 0.019 0.000 0.990 532 V HN 0.200 nan 8.190 nan 0.000 0.477 533 L N 4.807 126.064 121.223 0.056 0.000 2.334 533 L HA 0.627 4.967 4.340 0.000 0.000 0.275 533 L C 0.173 176.961 176.870 -0.137 0.000 1.036 533 L CA -0.252 54.558 54.840 -0.051 0.000 0.807 533 L CB 1.818 43.936 42.059 0.099 0.000 1.231 533 L HN 0.524 nan 8.230 nan 0.000 0.438 534 T N 2.118 116.437 114.554 -0.392 0.000 2.881 534 T HA 0.647 4.997 4.350 0.000 0.000 0.291 534 T C -0.793 173.590 174.700 -0.528 0.000 0.990 534 T CA -0.332 61.601 62.100 -0.279 0.000 0.976 534 T CB 0.880 69.666 68.868 -0.137 0.000 0.970 534 T HN 0.150 nan 8.240 nan 0.000 0.438 535 F N 0.587 120.604 119.950 0.112 0.000 2.654 535 F HA 0.800 5.327 4.527 0.000 0.000 0.334 535 F C 0.637 176.469 175.800 0.053 0.000 1.078 535 F CA -0.921 57.134 58.000 0.092 0.000 0.986 535 F CB 2.139 41.209 39.000 0.116 0.000 1.362 535 F HN 0.280 nan 8.300 nan 0.000 0.498 536 T N 0.508 115.224 114.554 0.269 0.000 2.993 536 T HA 0.564 4.914 4.350 0.000 0.000 0.312 536 T C -1.871 172.931 174.700 0.170 0.000 1.115 536 T CA -0.703 61.456 62.100 0.099 0.000 1.027 536 T CB 1.390 70.298 68.868 0.067 0.000 1.116 536 T HN 0.537 nan 8.240 nan 0.000 0.464 537 Y N -0.359 119.973 120.300 0.053 0.000 2.625 537 Y HA 0.791 5.341 4.550 0.000 0.000 0.338 537 Y C -1.003 174.976 175.900 0.132 0.000 1.123 537 Y CA -1.575 56.567 58.100 0.070 0.000 1.046 537 Y CB 0.318 38.669 38.460 -0.182 0.000 1.299 537 Y HN 0.306 nan 8.280 nan 0.000 0.464 538 V N 2.758 122.982 119.914 0.516 0.000 2.508 538 V HA 0.461 4.581 4.120 0.000 0.000 0.281 538 V C 0.932 177.241 176.094 0.358 0.000 1.041 538 V CA 0.379 62.875 62.300 0.326 0.000 1.016 538 V CB 0.482 32.450 31.823 0.241 0.000 0.984 538 V HN 1.042 nan 8.190 nan 0.000 0.478 539 G N 3.132 112.025 108.800 0.155 0.000 2.572 539 G HA2 0.408 4.368 3.960 0.000 0.000 0.261 539 G HA3 0.408 4.368 3.960 0.000 0.000 0.261 539 G C -0.244 174.721 174.900 0.108 0.000 1.197 539 G CA -0.278 44.892 45.100 0.116 0.000 0.870 539 G HN 0.748 nan 8.290 nan 0.000 0.548 540 E N 0.018 120.252 120.200 0.057 0.000 2.373 540 E HA 0.099 4.449 4.350 0.000 0.000 0.263 540 E C 0.232 176.869 176.600 0.062 0.000 1.073 540 E CA -0.428 56.008 56.400 0.059 0.000 0.894 540 E CB 0.420 30.116 29.700 -0.008 0.000 1.008 540 E HN 0.377 nan 8.360 nan 0.000 0.420 541 N N 2.878 121.624 118.700 0.077 0.000 2.529 541 N HA 0.049 4.789 4.740 0.000 0.000 0.278 541 N C -0.119 175.441 175.510 0.083 0.000 1.146 541 N CA -0.390 52.702 53.050 0.069 0.000 0.980 541 N CB 1.029 39.552 38.487 0.060 0.000 1.124 541 N HN 0.506 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.850 119.800 0.083 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.865 55.803 0.103 0.000 1.022 542 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481