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 1q3i_1_A DATA FIRST_RESID 378 DATA SEQUENCE MMTVAHMWFD NQIHEADTTX XXXXXTFDKR SPTWTALSRI AGLCNXRAVF DATA SEQUENCE XXXXXXXXXK RDTAGDASES ALLKCIELSC GSVRKMRDRN PKVAEISXXX DATA SEQUENCE XXXYQLSIHE REDXNPQSHV LVMKGAPERI LDRCSSILVQ GKEIPLDKEM DATA SEQUENCE QDAFQNAYLE LGGLGERVLG FCQLNLPSGK FPRGFKFDTD ELNFPTEKLC DATA SEQUENCE FVGLMSMIDH HHHHH 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 378 M HA 0.000 nan 4.480 nan 0.000 0.227 378 M C 0.000 176.354 176.300 0.091 0.000 1.140 378 M CA 0.000 55.357 55.300 0.095 0.000 0.988 378 M CB 0.000 32.667 32.600 0.112 0.000 1.302 379 M N 2.968 122.609 119.600 0.068 0.000 2.242 379 M HA 0.565 5.046 4.480 0.000 0.000 0.344 379 M C -0.083 176.248 176.300 0.051 0.000 1.140 379 M CA 0.158 55.496 55.300 0.063 0.000 1.160 379 M CB 0.791 33.426 32.600 0.059 0.000 1.491 379 M HN 0.741 nan 8.290 nan 0.000 0.459 380 T N -1.023 113.559 114.554 0.046 0.000 3.105 380 T HA 0.490 4.840 4.350 0.000 0.000 0.321 380 T C -0.574 174.145 174.700 0.031 0.000 1.135 380 T CA -0.925 61.193 62.100 0.030 0.000 1.053 380 T CB 0.977 69.851 68.868 0.009 0.000 1.133 380 T HN 0.314 nan 8.240 nan 0.000 0.463 381 V N 3.013 122.946 119.914 0.033 0.000 2.485 381 V HA 0.431 4.551 4.120 0.000 0.000 0.287 381 V C 1.436 177.518 176.094 -0.020 0.000 1.022 381 V CA 0.778 63.101 62.300 0.039 0.000 1.067 381 V CB 0.195 32.045 31.823 0.046 0.000 0.967 381 V HN 1.222 nan 8.190 nan 0.000 0.479 382 A N 4.142 126.953 122.820 -0.015 0.000 1.963 382 A HA 0.291 4.611 4.320 0.000 0.000 0.207 382 A C 0.738 178.041 177.584 -0.468 0.000 1.243 382 A CA 0.619 52.548 52.037 -0.180 0.000 0.728 382 A CB 0.042 19.037 19.000 -0.008 0.000 0.895 382 A HN 0.864 nan 8.150 nan 0.000 0.467 383 H N -2.075 117.013 119.070 0.030 0.000 2.960 383 H HA 0.761 5.317 4.556 0.000 0.000 0.338 383 H C -0.417 174.980 175.328 0.114 0.000 1.261 383 H CA -0.486 55.584 56.048 0.037 0.000 1.136 383 H CB 1.241 31.030 29.762 0.044 0.000 1.875 383 H HN 0.420 nan 8.280 nan 0.000 0.550 384 M N -0.293 119.493 119.600 0.309 0.000 2.562 384 M HA 0.347 4.827 4.480 0.000 0.000 0.281 384 M C -2.140 174.435 176.300 0.458 0.000 1.195 384 M CA -0.780 54.740 55.300 0.367 0.000 0.888 384 M CB 2.673 35.482 32.600 0.348 0.000 1.731 384 M HN 0.672 nan 8.290 nan 0.000 0.493 385 W N 4.428 125.925 121.300 0.329 0.000 2.538 385 W HA 0.752 5.412 4.660 0.001 0.000 0.322 385 W C -2.228 174.581 176.519 0.484 0.000 1.028 385 W CA -0.227 57.304 57.345 0.309 0.000 1.228 385 W CB 1.202 30.808 29.460 0.244 0.000 1.356 385 W HN 0.773 nan 8.180 nan 0.000 0.452 386 F N 3.206 122.939 119.950 -0.361 0.000 2.770 386 F HA 0.373 4.899 4.527 -0.000 0.000 0.313 386 F C -0.097 175.476 175.800 -0.379 0.000 1.154 386 F CA -1.545 56.169 58.000 -0.475 0.000 0.923 386 F CB 0.741 39.656 39.000 -0.142 0.000 1.301 386 F HN 0.220 nan 8.300 nan 0.000 0.449 387 D N 1.750 122.147 120.400 -0.004 0.000 2.751 387 D HA -0.316 4.324 4.640 0.000 0.000 0.233 387 D C 0.347 176.567 176.300 -0.133 0.000 1.149 387 D CA 1.800 55.808 54.000 0.013 0.000 0.682 387 D CB -1.088 39.825 40.800 0.188 0.000 1.068 387 D HN 0.981 nan 8.370 nan 0.000 0.429 388 N N -0.802 117.668 118.700 -0.384 0.000 2.727 388 N HA -0.335 4.405 4.740 0.000 0.000 0.249 388 N C -0.575 174.978 175.510 0.072 0.000 1.048 388 N CA 1.006 54.004 53.050 -0.085 0.000 0.714 388 N CB -0.194 38.372 38.487 0.131 0.000 0.959 388 N HN 0.416 nan 8.380 nan 0.000 0.544 389 Q N 0.589 120.303 119.800 -0.144 0.000 2.353 389 Q HA 0.452 4.792 4.340 0.000 0.000 0.275 389 Q C -1.185 174.736 176.000 -0.133 0.000 1.029 389 Q CA -0.683 55.075 55.803 -0.075 0.000 0.848 389 Q CB 1.091 29.687 28.738 -0.236 0.000 1.390 389 Q HN 0.201 nan 8.270 nan 0.000 0.401 390 I N 3.687 124.241 120.570 -0.026 0.000 2.529 390 I HA 0.237 4.407 4.170 0.000 0.000 0.284 390 I C -0.129 175.799 176.117 -0.317 0.000 1.082 390 I CA 0.021 61.331 61.300 0.015 0.000 1.406 390 I CB 0.424 38.462 38.000 0.062 0.000 1.405 390 I HN 0.721 nan 8.210 nan 0.000 0.548 391 H N 3.503 122.554 119.070 -0.032 0.000 2.690 391 H HA 0.395 4.951 4.556 -0.000 0.000 0.368 391 H C -0.434 174.709 175.328 -0.309 0.000 1.150 391 H CA -0.733 55.182 56.048 -0.221 0.000 1.174 391 H CB 1.557 31.083 29.762 -0.393 0.000 1.684 391 H HN 0.356 nan 8.280 nan 0.000 0.538 392 E N 1.161 120.940 120.200 -0.701 0.000 2.249 392 E HA 0.462 4.812 4.350 0.000 0.000 0.280 392 E C -0.322 175.843 176.600 -0.725 0.000 1.016 392 E CA -0.689 55.318 56.400 -0.655 0.000 0.830 392 E CB 1.742 31.108 29.700 -0.557 0.000 1.081 392 E HN 0.670 nan 8.360 nan 0.000 0.395 393 A N 2.654 125.187 122.820 -0.479 0.000 2.340 393 A HA 0.088 4.408 4.320 0.000 0.000 0.268 393 A C 0.133 177.556 177.584 -0.268 0.000 1.100 393 A CA -0.520 51.317 52.037 -0.333 0.000 0.803 393 A CB 0.337 19.206 19.000 -0.218 0.000 1.043 393 A HN 0.483 nan 8.150 nan 0.000 0.488 394 D N 1.682 121.966 120.400 -0.193 0.000 2.342 394 D HA 0.081 4.721 4.640 0.000 0.000 0.260 394 D C 1.059 177.322 176.300 -0.062 0.000 1.278 394 D CA 0.622 54.565 54.000 -0.096 0.000 0.910 394 D CB 0.666 41.431 40.800 -0.058 0.000 1.079 394 D HN 0.421 nan 8.370 nan 0.000 0.496 395 T N 2.383 116.908 114.554 -0.048 0.000 3.160 395 T HA 0.002 4.352 4.350 0.000 0.000 0.257 395 T C 0.809 175.526 174.700 0.027 0.000 1.147 395 T CA 0.414 62.502 62.100 -0.020 0.000 1.064 395 T CB 0.090 68.945 68.868 -0.021 0.000 0.949 395 T HN 0.356 nan 8.240 nan 0.000 0.526 404 F N 0.386 120.195 119.950 -0.236 0.000 2.414 404 F HA 0.375 4.903 4.527 0.000 0.000 0.255 404 F C 1.244 176.957 175.800 -0.145 0.000 1.032 404 F CA -0.405 57.530 58.000 -0.108 0.000 1.049 404 F CB 0.251 39.286 39.000 0.059 0.000 1.140 404 F HN 0.530 nan 8.300 nan 0.000 0.643 405 D N 1.102 121.589 120.400 0.145 0.000 2.316 405 D HA 0.089 4.729 4.640 0.000 0.000 0.245 405 D C -0.074 176.212 176.300 -0.024 0.000 1.171 405 D CA -0.010 54.016 54.000 0.044 0.000 0.856 405 D CB 1.739 42.581 40.800 0.071 0.000 1.090 405 D HN 0.073 nan 8.370 nan 0.000 0.476 406 K N 2.790 123.141 120.400 -0.082 0.000 2.418 406 K HA 0.063 4.383 4.320 0.000 0.000 0.195 406 K C 1.994 178.673 176.600 0.132 0.000 1.035 406 K CA -0.033 56.203 56.287 -0.085 0.000 1.003 406 K CB 0.224 32.688 32.500 -0.060 0.000 0.793 406 K HN 0.295 nan 8.250 nan 0.000 0.494 407 R N 0.722 121.275 120.500 0.087 0.000 2.112 407 R HA -0.090 4.250 4.340 0.000 0.000 0.242 407 R C 0.895 177.260 176.300 0.107 0.000 1.137 407 R CA 0.944 57.097 56.100 0.088 0.000 0.944 407 R CB -1.179 29.158 30.300 0.061 0.000 0.857 407 R HN 0.168 nan 8.270 nan 0.000 0.435 408 S N 1.300 117.081 115.700 0.135 0.000 2.626 408 S HA -0.024 4.446 4.470 0.000 0.000 0.303 408 S C -1.689 172.959 174.600 0.081 0.000 1.256 408 S CA -1.010 57.267 58.200 0.128 0.000 1.069 408 S CB 0.785 64.111 63.200 0.211 0.000 0.807 408 S HN -0.031 nan 8.310 nan 0.000 0.500 409 P HA -0.014 nan 4.420 nan 0.000 0.222 409 P C 1.359 178.596 177.300 -0.105 0.000 1.147 409 P CA 0.851 63.929 63.100 -0.037 0.000 0.790 409 P CB -0.009 31.673 31.700 -0.031 0.000 0.780 410 T N -1.376 113.127 114.554 -0.086 0.000 2.746 410 T HA -0.196 4.154 4.350 0.000 0.000 0.267 410 T C 1.381 175.827 174.700 -0.424 0.000 1.039 410 T CA 0.971 62.957 62.100 -0.190 0.000 1.142 410 T CB -0.860 67.953 68.868 -0.092 0.000 0.866 410 T HN 0.352 nan 8.240 nan 0.000 0.444 411 W N 1.783 122.708 121.300 -0.625 0.000 2.425 411 W HA -0.149 4.510 4.660 -0.000 0.000 0.277 411 W C 1.562 177.823 176.519 -0.430 0.000 1.231 411 W CA 1.017 57.895 57.345 -0.779 0.000 1.248 411 W CB -0.501 28.627 29.460 -0.554 0.000 1.117 411 W HN 0.211 nan 8.180 nan 0.000 0.568 412 T N 1.411 115.661 114.554 -0.508 0.000 2.777 412 T HA -0.140 4.210 4.350 0.000 0.000 0.266 412 T C 2.135 176.516 174.700 -0.532 0.000 1.040 412 T CA 2.196 63.994 62.100 -0.502 0.000 1.141 412 T CB -0.556 68.169 68.868 -0.238 0.000 0.868 412 T HN 0.226 nan 8.240 nan 0.000 0.444 413 A N 1.202 123.762 122.820 -0.433 0.000 1.873 413 A HA 0.042 4.362 4.320 0.000 0.000 0.215 413 A C 2.224 179.533 177.584 -0.458 0.000 1.186 413 A CA 1.137 52.951 52.037 -0.371 0.000 0.616 413 A CB -0.878 17.960 19.000 -0.269 0.000 0.823 413 A HN 0.387 nan 8.150 nan 0.000 0.442 414 L N 0.334 121.214 121.223 -0.570 0.000 2.013 414 L HA -0.175 4.165 4.340 0.000 0.000 0.212 414 L C 2.671 179.093 176.870 -0.747 0.000 1.073 414 L CA 2.736 57.206 54.840 -0.617 0.000 0.753 414 L CB -0.882 40.769 42.059 -0.680 0.000 0.890 414 L HN 0.420 nan 8.230 nan 0.000 0.432 415 S N -0.688 114.353 115.700 -1.099 0.000 2.365 415 S HA -0.281 4.189 4.470 0.000 0.000 0.225 415 S C 2.189 176.445 174.600 -0.573 0.000 1.039 415 S CA 1.790 59.359 58.200 -1.053 0.000 1.033 415 S CB -0.285 62.117 63.200 -1.329 0.000 0.887 415 S HN 0.583 nan 8.310 nan 0.000 0.447 416 R N 0.283 120.489 120.500 -0.490 0.000 2.075 416 R HA 0.113 4.453 4.340 0.000 0.000 0.232 416 R C 2.425 178.548 176.300 -0.295 0.000 1.126 416 R CA 1.740 57.632 56.100 -0.347 0.000 0.963 416 R CB -0.513 29.596 30.300 -0.317 0.000 0.858 416 R HN 0.479 nan 8.270 nan 0.000 0.435 417 I N 0.694 121.096 120.570 -0.279 0.000 2.286 417 I HA -0.249 3.921 4.170 0.000 0.000 0.248 417 I C 2.465 178.547 176.117 -0.058 0.000 1.115 417 I CA 1.261 62.471 61.300 -0.151 0.000 1.392 417 I CB -0.398 37.563 38.000 -0.064 0.000 1.065 417 I HN 0.215 nan 8.210 nan 0.000 0.418 418 A N 0.612 123.329 122.820 -0.171 0.000 2.016 418 A HA 0.032 4.352 4.320 0.000 0.000 0.217 418 A C 2.358 179.894 177.584 -0.080 0.000 1.162 418 A CA 1.507 53.482 52.037 -0.103 0.000 0.662 418 A CB -0.881 17.928 19.000 -0.317 0.000 0.812 418 A HN 0.452 nan 8.150 nan 0.000 0.450 419 G N -0.455 108.258 108.800 -0.144 0.000 2.441 419 G HA2 0.104 4.065 3.960 0.000 0.000 0.212 419 G HA3 0.104 4.065 3.960 0.000 0.000 0.212 419 G C 1.494 176.336 174.900 -0.097 0.000 1.164 419 G CA 0.680 45.713 45.100 -0.111 0.000 0.811 419 G HN 0.381 nan 8.290 nan 0.000 0.535 420 L N 0.073 121.204 121.223 -0.154 0.000 2.049 420 L HA 0.117 4.457 4.340 0.000 0.000 0.203 420 L C 1.983 178.840 176.870 -0.023 0.000 1.074 420 L CA 0.226 54.964 54.840 -0.171 0.000 0.749 420 L CB -0.463 41.258 42.059 -0.564 0.000 0.907 420 L HN 0.201 nan 8.230 nan 0.000 0.439 421 C N 2.498 121.780 119.300 -0.029 0.000 3.479 421 C HA 0.168 4.628 4.460 0.000 0.000 0.546 421 C C 0.513 175.520 174.990 0.027 0.000 1.207 421 C CA -0.223 58.809 59.018 0.024 0.000 1.334 421 C CB -2.734 25.008 27.740 0.003 0.000 1.611 421 C HN 0.424 nan 8.230 nan 0.000 0.640 425 A N 1.815 124.600 122.820 -0.059 0.000 2.581 425 A HA 0.518 4.838 4.320 0.000 0.000 0.309 425 A C -1.503 175.981 177.584 -0.167 0.000 1.022 425 A CA -0.658 51.316 52.037 -0.105 0.000 0.833 425 A CB 0.939 19.867 19.000 -0.119 0.000 1.208 425 A HN 0.231 nan 8.150 nan 0.000 0.388 426 V N 1.331 121.140 119.914 -0.175 0.000 3.158 426 V HA 0.747 4.867 4.120 0.000 0.000 0.311 426 V C -0.019 175.920 176.094 -0.260 0.000 1.181 426 V CA -0.885 61.292 62.300 -0.204 0.000 1.054 426 V CB 1.683 33.493 31.823 -0.022 0.000 1.085 426 V HN 0.848 nan 8.190 nan 0.000 0.446 438 R N 0.112 120.704 120.500 0.153 0.000 3.287 438 R HA 0.606 4.946 4.340 0.000 0.000 0.221 438 R C -0.901 175.492 176.300 0.154 0.000 1.684 438 R CA -0.813 55.369 56.100 0.137 0.000 0.976 438 R CB 0.493 30.880 30.300 0.145 0.000 2.102 438 R HN 0.669 nan 8.270 nan 0.000 0.541 439 D N 1.234 121.731 120.400 0.161 0.000 2.317 439 D HA 0.090 4.730 4.640 0.000 0.000 0.252 439 D C -0.115 176.265 176.300 0.134 0.000 1.174 439 D CA 0.244 54.316 54.000 0.120 0.000 0.866 439 D CB 1.341 42.198 40.800 0.095 0.000 1.127 439 D HN 0.224 nan 8.370 nan 0.000 0.467 440 T N 0.191 114.781 114.554 0.060 0.000 2.810 440 T HA 0.643 4.993 4.350 0.000 0.000 0.277 440 T C -0.852 173.841 174.700 -0.012 0.000 0.973 440 T CA -0.547 61.546 62.100 -0.012 0.000 0.949 440 T CB 0.690 69.541 68.868 -0.028 0.000 1.075 440 T HN 0.424 nan 8.240 nan 0.000 0.537 441 A N 0.916 123.706 122.820 -0.050 0.000 2.599 441 A HA 0.657 4.977 4.320 0.000 0.000 0.300 441 A C -0.000 177.555 177.584 -0.049 0.000 1.151 441 A CA 0.092 52.111 52.037 -0.031 0.000 0.883 441 A CB 0.056 19.044 19.000 -0.020 0.000 1.480 441 A HN 1.583 nan 8.150 nan 0.000 0.401 442 G N 1.368 110.148 108.800 -0.032 0.000 2.369 442 G HA2 0.485 4.445 3.960 0.000 0.000 0.295 442 G HA3 0.485 4.445 3.960 0.000 0.000 0.295 442 G C -1.279 173.610 174.900 -0.019 0.000 1.298 442 G CA -0.117 44.965 45.100 -0.030 0.000 0.940 442 G HN 1.246 nan 8.290 nan 0.000 0.536 443 D N 0.309 120.702 120.400 -0.011 0.000 2.344 443 D HA 0.530 5.170 4.640 0.000 0.000 0.244 443 D C 1.672 177.974 176.300 0.003 0.000 1.134 443 D CA 0.536 54.536 54.000 -0.000 0.000 0.930 443 D CB 1.404 42.207 40.800 0.006 0.000 1.175 443 D HN 1.066 nan 8.370 nan 0.000 0.437 444 A N 2.625 125.453 122.820 0.014 0.000 1.870 444 A HA -0.266 4.054 4.320 0.000 0.000 0.219 444 A C 2.380 179.981 177.584 0.029 0.000 1.224 444 A CA 2.766 54.818 52.037 0.024 0.000 0.650 444 A CB -1.209 17.812 19.000 0.035 0.000 0.836 444 A HN 0.675 nan 8.150 nan 0.000 0.454 445 S N -0.511 115.212 115.700 0.039 0.000 2.359 445 S HA -0.221 4.249 4.470 0.000 0.000 0.223 445 S C 1.850 176.481 174.600 0.052 0.000 1.039 445 S CA 1.757 59.991 58.200 0.058 0.000 1.042 445 S CB -0.456 62.782 63.200 0.063 0.000 0.915 445 S HN 0.693 nan 8.310 nan 0.000 0.439 446 E N 0.685 120.903 120.200 0.029 0.000 2.268 446 E HA -0.055 4.295 4.350 0.000 0.000 0.195 446 E C 2.173 178.754 176.600 -0.031 0.000 0.995 446 E CA 0.837 57.244 56.400 0.011 0.000 0.836 446 E CB -0.052 29.646 29.700 -0.003 0.000 0.763 446 E HN 0.360 nan 8.360 nan 0.000 0.491 447 S N 0.843 116.523 115.700 -0.034 0.000 2.345 447 S HA -0.158 4.312 4.470 0.000 0.000 0.220 447 S C 2.173 176.745 174.600 -0.047 0.000 1.031 447 S CA 0.968 59.125 58.200 -0.072 0.000 0.996 447 S CB -0.224 62.953 63.200 -0.039 0.000 0.882 447 S HN 0.392 nan 8.310 nan 0.000 0.445 448 A N 1.806 124.629 122.820 0.004 0.000 1.883 448 A HA -0.065 4.255 4.320 0.000 0.000 0.217 448 A C 2.176 179.778 177.584 0.030 0.000 1.186 448 A CA 1.391 53.445 52.037 0.028 0.000 0.624 448 A CB -0.980 18.050 19.000 0.050 0.000 0.822 448 A HN 0.429 nan 8.150 nan 0.000 0.444 449 L N -1.010 120.235 121.223 0.036 0.000 1.990 449 L HA -0.225 4.115 4.340 0.000 0.000 0.213 449 L C 2.603 179.474 176.870 0.003 0.000 1.072 449 L CA 1.580 56.441 54.840 0.034 0.000 0.755 449 L CB -0.773 41.324 42.059 0.064 0.000 0.889 449 L HN 0.523 nan 8.230 nan 0.000 0.432 450 L N 0.001 121.200 121.223 -0.040 0.000 2.043 450 L HA -0.248 4.092 4.340 0.000 0.000 0.212 450 L C 2.510 179.381 176.870 0.002 0.000 1.075 450 L CA 1.882 56.671 54.840 -0.084 0.000 0.752 450 L CB -0.526 41.381 42.059 -0.254 0.000 0.891 450 L HN 0.128 nan 8.230 nan 0.000 0.432 451 K N -1.106 119.309 120.400 0.026 0.000 2.025 451 K HA -0.178 4.142 4.320 0.000 0.000 0.207 451 K C 2.319 178.990 176.600 0.119 0.000 1.049 451 K CA 1.451 57.827 56.287 0.147 0.000 0.933 451 K CB -0.910 31.663 32.500 0.121 0.000 0.714 451 K HN 0.582 nan 8.250 nan 0.000 0.438 452 C N 1.560 120.907 119.300 0.078 0.000 2.413 452 C HA -0.122 4.338 4.460 0.000 0.000 0.277 452 C C 2.505 177.562 174.990 0.112 0.000 1.228 452 C CA 0.572 59.639 59.018 0.082 0.000 1.731 452 C CB -0.806 26.979 27.740 0.075 0.000 2.042 452 C HN 0.337 nan 8.230 nan 0.000 0.468 453 I N 1.162 121.784 120.570 0.086 0.000 2.286 453 I HA -0.096 4.074 4.170 0.000 0.000 0.248 453 I C 2.435 178.606 176.117 0.090 0.000 1.115 453 I CA 1.751 63.094 61.300 0.073 0.000 1.392 453 I CB -1.852 36.134 38.000 -0.024 0.000 1.065 453 I HN 0.507 nan 8.210 nan 0.000 0.418 454 E N 1.490 121.761 120.200 0.118 0.000 2.051 454 E HA -0.181 4.169 4.350 0.000 0.000 0.192 454 E C 2.297 178.957 176.600 0.100 0.000 0.991 454 E CA 1.410 57.897 56.400 0.144 0.000 0.799 454 E CB -0.295 29.578 29.700 0.288 0.000 0.748 454 E HN 0.451 nan 8.360 nan 0.000 0.449 455 L N -0.217 121.065 121.223 0.098 0.000 2.056 455 L HA -0.093 4.247 4.340 0.000 0.000 0.207 455 L C 2.517 179.429 176.870 0.070 0.000 1.078 455 L CA 1.296 56.175 54.840 0.065 0.000 0.749 455 L CB -0.280 41.811 42.059 0.054 0.000 0.901 455 L HN 0.092 nan 8.230 nan 0.000 0.433 456 S N -1.572 114.193 115.700 0.108 0.000 2.414 456 S HA -0.091 4.379 4.470 0.000 0.000 0.227 456 S C 1.671 176.383 174.600 0.188 0.000 1.022 456 S CA 1.046 59.334 58.200 0.147 0.000 0.958 456 S CB -0.026 63.327 63.200 0.254 0.000 0.797 456 S HN 0.487 nan 8.310 nan 0.000 0.493 457 C N 0.044 119.438 119.300 0.158 0.000 3.545 457 C HA 0.638 5.098 4.460 0.000 0.000 0.368 457 C C 1.255 176.280 174.990 0.058 0.000 1.400 457 C CA -0.346 58.742 59.018 0.115 0.000 1.848 457 C CB -0.496 27.286 27.740 0.071 0.000 2.576 457 C HN 0.679 nan 8.230 nan 0.000 0.683 458 G N 0.870 109.702 108.800 0.054 0.000 2.498 458 G HA2 0.050 4.010 3.960 0.000 0.000 0.651 458 G HA3 0.050 4.010 3.960 0.000 0.000 0.651 458 G C -0.238 174.684 174.900 0.037 0.000 1.284 458 G CA -0.144 44.976 45.100 0.035 0.000 0.950 458 G HN 0.724 nan 8.290 nan 0.000 0.511 459 S N -0.802 114.915 115.700 0.029 0.000 3.480 459 S HA 0.116 4.586 4.470 0.000 0.000 0.411 459 S C 1.847 176.470 174.600 0.038 0.000 1.164 459 S CA 1.210 59.434 58.200 0.039 0.000 1.084 459 S CB 0.250 63.464 63.200 0.023 0.000 0.759 459 S HN 2.213 nan 8.310 nan 0.000 0.515 460 V N 5.995 125.949 119.914 0.066 0.000 3.235 460 V HA 0.113 4.233 4.120 0.000 0.000 0.259 460 V C 2.322 178.435 176.094 0.031 0.000 1.133 460 V CA 1.164 63.482 62.300 0.031 0.000 1.128 460 V CB -0.525 31.316 31.823 0.031 0.000 0.757 460 V HN 0.880 nan 8.190 nan 0.000 0.469 461 R N 1.708 122.245 120.500 0.062 0.000 2.070 461 R HA -0.210 4.130 4.340 0.000 0.000 0.233 461 R C 2.289 178.607 176.300 0.030 0.000 1.137 461 R CA 2.576 58.709 56.100 0.055 0.000 0.945 461 R CB -0.665 29.679 30.300 0.073 0.000 0.845 461 R HN 0.606 nan 8.270 nan 0.000 0.430 462 K N 0.249 120.663 120.400 0.023 0.000 2.211 462 K HA -0.058 4.262 4.320 0.000 0.000 0.203 462 K C 2.261 178.859 176.600 -0.003 0.000 1.050 462 K CA 1.263 57.556 56.287 0.010 0.000 0.945 462 K CB -0.160 32.344 32.500 0.007 0.000 0.732 462 K HN 0.221 nan 8.250 nan 0.000 0.451 463 M N 0.044 119.637 119.600 -0.013 0.000 2.132 463 M HA -0.155 4.325 4.480 0.000 0.000 0.263 463 M C 1.695 177.972 176.300 -0.038 0.000 1.065 463 M CA 1.563 56.838 55.300 -0.041 0.000 1.122 463 M CB 0.069 32.629 32.600 -0.067 0.000 1.365 463 M HN 0.040 nan 8.290 nan 0.000 0.411 464 R N 0.061 120.552 120.500 -0.014 0.000 2.148 464 R HA -0.106 4.234 4.340 0.000 0.000 0.227 464 R C 1.478 177.801 176.300 0.038 0.000 1.103 464 R CA 1.315 57.424 56.100 0.015 0.000 0.983 464 R CB -0.272 30.046 30.300 0.030 0.000 0.874 464 R HN 0.423 nan 8.270 nan 0.000 0.451 465 D N 0.223 120.636 120.400 0.023 0.000 2.117 465 D HA -0.110 4.531 4.640 0.000 0.000 0.198 465 D C 1.394 177.709 176.300 0.025 0.000 0.982 465 D CA 1.140 55.155 54.000 0.026 0.000 0.828 465 D CB 0.066 40.877 40.800 0.018 0.000 0.967 465 D HN -0.049 nan 8.370 nan 0.000 0.464 466 R N -0.079 120.428 120.500 0.012 0.000 2.391 466 R HA 0.204 4.545 4.340 0.000 0.000 0.249 466 R C -0.445 175.863 176.300 0.014 0.000 0.957 466 R CA 0.137 56.243 56.100 0.009 0.000 1.093 466 R CB 0.005 30.301 30.300 -0.006 0.000 1.156 466 R HN -0.039 nan 8.270 nan 0.000 0.526 467 N N -0.128 118.594 118.700 0.036 0.000 2.646 467 N HA 0.195 4.935 4.740 0.000 0.000 0.303 467 N C -2.795 172.842 175.510 0.213 0.000 1.921 467 N CA -1.409 51.684 53.050 0.071 0.000 0.872 467 N CB 1.398 39.857 38.487 -0.046 0.000 1.327 467 N HN -0.073 nan 8.380 nan 0.000 0.492 468 P HA -0.201 nan 4.420 nan 0.000 0.261 468 P C -0.375 176.945 177.300 0.032 0.000 1.140 468 P CA 0.800 63.960 63.100 0.101 0.000 0.757 468 P CB 0.413 32.162 31.700 0.082 0.000 0.735 469 K N 2.389 122.743 120.400 -0.077 0.000 2.350 469 K HA 0.142 4.462 4.320 0.000 0.000 0.279 469 K C 0.832 177.310 176.600 -0.204 0.000 1.027 469 K CA -0.323 55.739 56.287 -0.375 0.000 0.969 469 K CB 0.773 33.125 32.500 -0.247 0.000 0.954 469 K HN 0.192 nan 8.250 nan 0.000 0.474 470 V N 0.876 120.632 119.914 -0.264 0.000 3.359 470 V HA 0.188 4.308 4.120 0.000 0.000 0.245 470 V C 0.118 176.186 176.094 -0.042 0.000 1.247 470 V CA 0.363 62.623 62.300 -0.066 0.000 1.145 470 V CB 0.810 32.639 31.823 0.010 0.000 0.906 470 V HN 0.837 nan 8.190 nan 0.000 0.464 471 A N -0.131 122.562 122.820 -0.212 0.000 2.594 471 A HA 0.857 5.177 4.320 0.000 0.000 0.291 471 A C -1.093 176.396 177.584 -0.158 0.000 1.105 471 A CA -0.384 51.585 52.037 -0.113 0.000 0.694 471 A CB 2.520 21.448 19.000 -0.120 0.000 1.291 471 A HN 0.193 nan 8.150 nan 0.000 0.410 472 E N 0.154 120.329 120.200 -0.042 0.000 2.388 472 E HA 0.669 5.019 4.350 0.000 0.000 0.280 472 E C -2.003 174.623 176.600 0.043 0.000 1.019 472 E CA -0.481 55.902 56.400 -0.029 0.000 0.806 472 E CB 1.814 31.490 29.700 -0.039 0.000 1.246 472 E HN 0.633 nan 8.360 nan 0.000 0.443 473 I N 1.344 121.952 120.570 0.062 0.000 2.913 473 I HA 0.457 4.627 4.170 0.000 0.000 0.302 473 I C -0.636 175.530 176.117 0.082 0.000 1.246 473 I CA -0.617 60.742 61.300 0.098 0.000 1.010 473 I CB 2.424 40.540 38.000 0.193 0.000 1.259 473 I HN 0.442 nan 8.210 nan 0.000 0.434 482 Q N 1.240 121.230 119.800 0.317 0.000 2.359 482 Q HA 0.788 5.128 4.340 0.000 0.000 0.274 482 Q C -1.574 174.479 176.000 0.088 0.000 1.074 482 Q CA -0.773 55.145 55.803 0.192 0.000 0.810 482 Q CB 3.242 32.018 28.738 0.063 0.000 1.342 482 Q HN 0.785 nan 8.270 nan 0.000 0.427 483 L N -1.390 119.871 121.223 0.063 0.000 2.502 483 L HA 1.021 5.361 4.340 0.000 0.000 0.253 483 L C -1.126 175.714 176.870 -0.050 0.000 1.070 483 L CA -0.738 54.067 54.840 -0.057 0.000 0.871 483 L CB 1.890 43.852 42.059 -0.163 0.000 1.487 483 L HN 0.650 nan 8.230 nan 0.000 0.408 484 S N -0.791 114.842 115.700 -0.111 0.000 2.578 484 S HA 0.780 5.250 4.470 0.000 0.000 0.285 484 S C -1.160 173.310 174.600 -0.216 0.000 1.126 484 S CA -0.727 57.385 58.200 -0.148 0.000 0.878 484 S CB 0.361 63.559 63.200 -0.004 0.000 1.091 484 S HN 0.793 nan 8.310 nan 0.000 0.450 485 I N 2.819 123.105 120.570 -0.474 0.000 2.493 485 I HA 0.580 4.750 4.170 0.000 0.000 0.298 485 I C -0.195 175.607 176.117 -0.525 0.000 0.998 485 I CA -0.619 60.365 61.300 -0.526 0.000 1.137 485 I CB 1.657 39.000 38.000 -1.095 0.000 1.310 485 I HN 0.694 nan 8.210 nan 0.000 0.445 486 H N 3.405 122.365 119.070 -0.184 0.000 2.928 486 H HA 0.339 4.895 4.556 -0.000 0.000 0.371 486 H C -1.236 174.184 175.328 0.154 0.000 1.186 486 H CA -0.893 55.142 56.048 -0.021 0.000 1.134 486 H CB 2.008 31.738 29.762 -0.053 0.000 1.824 486 H HN 0.482 nan 8.280 nan 0.000 0.554 487 E N 1.940 122.309 120.200 0.281 0.000 2.129 487 E HA 0.127 4.477 4.350 0.000 0.000 0.283 487 E C -0.258 176.385 176.600 0.073 0.000 1.080 487 E CA -0.420 56.077 56.400 0.162 0.000 0.867 487 E CB 0.756 30.527 29.700 0.119 0.000 1.056 487 E HN 0.141 nan 8.360 nan 0.000 0.404 488 R N 2.691 123.199 120.500 0.013 0.000 2.523 488 R HA -0.124 4.217 4.340 0.000 0.000 0.281 488 R C 1.221 177.504 176.300 -0.028 0.000 0.969 488 R CA 0.272 56.359 56.100 -0.022 0.000 1.093 488 R CB 0.299 30.571 30.300 -0.047 0.000 0.917 488 R HN 0.689 nan 8.270 nan 0.000 0.408 489 E N 2.637 122.814 120.200 -0.037 0.000 2.085 489 E HA -0.187 4.163 4.350 0.000 0.000 0.194 489 E C -0.267 176.311 176.600 -0.036 0.000 0.994 489 E CA 1.234 57.613 56.400 -0.034 0.000 0.801 489 E CB 0.167 29.839 29.700 -0.047 0.000 0.743 489 E HN 0.593 nan 8.360 nan 0.000 0.453 493 P HA -0.212 nan 4.420 nan 0.000 0.218 493 P C 0.716 177.967 177.300 -0.082 0.000 1.146 493 P CA 1.417 64.490 63.100 -0.044 0.000 0.820 493 P CB 0.420 32.108 31.700 -0.020 0.000 0.778 494 Q N 0.218 119.972 119.800 -0.076 0.000 2.369 494 Q HA 0.012 4.352 4.340 0.000 0.000 0.206 494 Q C 1.456 177.359 176.000 -0.161 0.000 0.963 494 Q CA 0.700 56.450 55.803 -0.089 0.000 0.894 494 Q CB -0.389 28.322 28.738 -0.045 0.000 0.965 494 Q HN 0.448 nan 8.270 nan 0.000 0.475 495 S N -0.391 115.194 115.700 -0.191 0.000 2.726 495 S HA 0.594 5.064 4.470 0.000 0.000 0.308 495 S C -0.349 174.043 174.600 -0.347 0.000 1.115 495 S CA -0.891 57.178 58.200 -0.219 0.000 0.965 495 S CB 1.922 65.077 63.200 -0.074 0.000 1.145 495 S HN 0.131 nan 8.310 nan 0.000 0.532 496 H N -1.111 117.983 119.070 0.040 0.000 2.797 496 H HA 0.768 5.324 4.556 0.000 0.000 0.372 496 H C -1.166 174.102 175.328 -0.101 0.000 1.168 496 H CA -0.688 55.351 56.048 -0.015 0.000 1.163 496 H CB 1.780 31.545 29.762 0.006 0.000 1.778 496 H HN 0.549 nan 8.280 nan 0.000 0.551 497 V N 3.067 122.982 119.914 0.002 0.000 2.638 497 V HA 0.328 4.448 4.120 0.000 0.000 0.306 497 V C -1.028 174.961 176.094 -0.174 0.000 1.052 497 V CA -0.789 61.450 62.300 -0.102 0.000 0.885 497 V CB 1.924 33.689 31.823 -0.097 0.000 0.999 497 V HN 0.599 nan 8.190 nan 0.000 0.424 498 L N 8.029 129.098 121.223 -0.257 0.000 2.257 498 L HA 0.722 5.062 4.340 0.000 0.000 0.290 498 L C -0.561 176.172 176.870 -0.229 0.000 1.044 498 L CA -0.522 54.122 54.840 -0.326 0.000 0.810 498 L CB 1.500 43.290 42.059 -0.449 0.000 1.193 498 L HN 0.727 nan 8.230 nan 0.000 0.425 499 V N 3.806 123.612 119.914 -0.179 0.000 2.398 499 V HA 0.630 4.750 4.120 0.000 0.000 0.286 499 V C -0.364 175.642 176.094 -0.146 0.000 1.026 499 V CA -0.612 61.597 62.300 -0.151 0.000 0.868 499 V CB 1.494 33.233 31.823 -0.140 0.000 0.982 499 V HN 0.954 nan 8.190 nan 0.000 0.443 500 M N 5.297 124.802 119.600 -0.159 0.000 2.501 500 M HA 0.716 5.196 4.480 0.000 0.000 0.293 500 M C -1.189 174.989 176.300 -0.203 0.000 1.192 500 M CA -0.559 54.630 55.300 -0.185 0.000 0.886 500 M CB 2.554 34.988 32.600 -0.275 0.000 1.710 500 M HN 1.047 nan 8.290 nan 0.000 0.457 501 K N 2.520 122.787 120.400 -0.222 0.000 2.469 501 K HA 1.023 5.343 4.320 0.000 0.000 0.268 501 K C -0.758 175.700 176.600 -0.237 0.000 1.027 501 K CA -0.540 55.495 56.287 -0.419 0.000 0.893 501 K CB 2.354 34.467 32.500 -0.645 0.000 1.460 501 K HN 0.911 nan 8.250 nan 0.000 0.449 502 G N -0.344 108.288 108.800 -0.280 0.000 2.339 502 G HA2 0.342 4.302 3.960 0.000 0.000 0.275 502 G HA3 0.342 4.302 3.960 0.000 0.000 0.275 502 G C -1.391 173.463 174.900 -0.076 0.000 1.323 502 G CA -0.551 44.487 45.100 -0.102 0.000 0.927 502 G HN 0.837 nan 8.290 nan 0.000 0.486 503 A N 0.813 123.629 122.820 -0.007 0.000 2.580 503 A HA 0.505 4.825 4.320 0.000 0.000 0.244 503 A C -0.549 177.035 177.584 0.001 0.000 1.045 503 A CA 0.964 53.007 52.037 0.010 0.000 0.761 503 A CB -0.199 18.824 19.000 0.039 0.000 0.962 503 A HN 0.393 nan 8.150 nan 0.000 0.512 504 P HA -0.199 nan 4.420 nan 0.000 0.213 504 P C 1.283 178.658 177.300 0.126 0.000 1.176 504 P CA 1.793 64.879 63.100 -0.024 0.000 0.919 504 P CB 0.162 31.458 31.700 -0.673 0.000 0.791 505 E N -1.225 118.992 120.200 0.028 0.000 2.085 505 E HA -0.210 4.140 4.350 0.000 0.000 0.194 505 E C 2.136 178.754 176.600 0.030 0.000 0.994 505 E CA 1.040 57.493 56.400 0.088 0.000 0.801 505 E CB -0.126 29.659 29.700 0.142 0.000 0.743 505 E HN -0.010 nan 8.360 nan 0.000 0.453 506 R N 0.270 120.798 120.500 0.047 0.000 2.092 506 R HA -0.074 4.266 4.340 0.000 0.000 0.231 506 R C 2.213 178.545 176.300 0.052 0.000 1.119 506 R CA 0.744 56.875 56.100 0.052 0.000 0.970 506 R CB -0.711 29.630 30.300 0.068 0.000 0.864 506 R HN 0.259 nan 8.270 nan 0.000 0.440 507 I N 1.118 121.724 120.570 0.060 0.000 2.142 507 I HA -0.247 3.923 4.170 0.000 0.000 0.240 507 I C 2.419 178.581 176.117 0.076 0.000 1.078 507 I CA 0.990 62.332 61.300 0.069 0.000 1.343 507 I CB -0.998 37.060 38.000 0.097 0.000 1.046 507 I HN 0.131 nan 8.210 nan 0.000 0.405 508 L N 0.919 122.142 121.223 -0.000 0.000 2.043 508 L HA -0.271 4.069 4.340 0.000 0.000 0.212 508 L C 2.067 178.846 176.870 -0.151 0.000 1.075 508 L CA 2.123 56.819 54.840 -0.241 0.000 0.752 508 L CB -0.907 40.630 42.059 -0.871 0.000 0.891 508 L HN 0.293 nan 8.230 nan 0.000 0.432 509 D N -0.106 120.238 120.400 -0.093 0.000 2.221 509 D HA -0.179 4.461 4.640 0.000 0.000 0.204 509 D C 1.952 178.242 176.300 -0.017 0.000 0.982 509 D CA 0.957 54.928 54.000 -0.049 0.000 0.857 509 D CB -0.029 40.762 40.800 -0.015 0.000 0.934 509 D HN 0.444 nan 8.370 nan 0.000 0.475 510 R N -0.560 119.941 120.500 0.001 0.000 2.320 510 R HA 0.146 4.486 4.340 0.000 0.000 0.211 510 R C 0.033 176.335 176.300 0.004 0.000 0.931 510 R CA -0.098 56.005 56.100 0.004 0.000 1.071 510 R CB 0.258 30.553 30.300 -0.009 0.000 1.025 510 R HN 0.057 nan 8.270 nan 0.000 0.495 511 C N 0.134 119.442 119.300 0.014 0.000 2.351 511 C HA 0.263 4.723 4.460 0.000 0.000 0.326 511 C C 1.631 176.630 174.990 0.015 0.000 1.272 511 C CA -0.678 58.363 59.018 0.037 0.000 1.650 511 C CB 1.755 29.571 27.740 0.127 0.000 2.257 511 C HN 0.440 nan 8.230 nan 0.000 0.505 512 S N 1.230 116.942 115.700 0.021 0.000 2.499 512 S HA 0.072 4.542 4.470 0.000 0.000 0.225 512 S C 0.767 175.382 174.600 0.025 0.000 1.050 512 S CA 0.320 58.529 58.200 0.015 0.000 0.928 512 S CB -0.175 63.033 63.200 0.014 0.000 0.803 512 S HN 0.854 nan 8.310 nan 0.000 0.506 513 S N 0.859 116.584 115.700 0.042 0.000 2.753 513 S HA 0.841 5.311 4.470 0.000 0.000 0.302 513 S C -0.633 174.028 174.600 0.101 0.000 1.104 513 S CA -0.799 57.434 58.200 0.055 0.000 0.968 513 S CB 1.212 64.436 63.200 0.041 0.000 1.278 513 S HN 0.592 nan 8.310 nan 0.000 0.549 514 I N -0.540 120.094 120.570 0.107 0.000 2.763 514 I HA 0.317 4.487 4.170 0.000 0.000 0.292 514 I C -2.077 174.107 176.117 0.111 0.000 1.610 514 I CA -0.889 60.511 61.300 0.168 0.000 1.002 514 I CB 1.434 39.565 38.000 0.218 0.000 1.416 514 I HN 0.696 nan 8.210 nan 0.000 0.479 515 L N 6.941 128.224 121.223 0.101 0.000 2.292 515 L HA 0.583 4.923 4.340 0.000 0.000 0.284 515 L C -0.996 175.906 176.870 0.053 0.000 1.065 515 L CA -0.660 54.209 54.840 0.049 0.000 0.806 515 L CB 1.564 43.624 42.059 0.002 0.000 1.175 515 L HN 0.325 nan 8.230 nan 0.000 0.431 516 V N 3.750 123.692 119.914 0.046 0.000 2.488 516 V HA 0.216 4.336 4.120 0.000 0.000 0.293 516 V C -0.337 175.786 176.094 0.050 0.000 1.027 516 V CA -0.697 61.633 62.300 0.049 0.000 0.862 516 V CB 1.395 33.249 31.823 0.052 0.000 1.008 516 V HN 0.793 nan 8.190 nan 0.000 0.428 517 Q N 3.207 123.048 119.800 0.067 0.000 2.451 517 Q HA -0.263 4.077 4.340 0.000 0.000 0.305 517 Q C 1.386 177.408 176.000 0.037 0.000 1.345 517 Q CA 1.374 57.215 55.803 0.063 0.000 0.854 517 Q CB -1.595 27.178 28.738 0.057 0.000 1.162 517 Q HN 1.832 nan 8.270 nan 0.000 0.440 518 G N -0.982 107.831 108.800 0.020 0.000 2.245 518 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 518 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 518 G C 0.200 175.101 174.900 0.001 0.000 0.985 518 G CA 0.714 45.813 45.100 -0.002 0.000 0.625 518 G HN 0.279 nan 8.290 nan 0.000 0.536 519 K N 1.466 121.875 120.400 0.014 0.000 2.201 519 K HA 0.406 4.726 4.320 0.000 0.000 0.278 519 K C -0.102 176.511 176.600 0.021 0.000 1.027 519 K CA -0.411 55.885 56.287 0.016 0.000 0.909 519 K CB 1.083 33.596 32.500 0.022 0.000 1.062 519 K HN 0.446 nan 8.250 nan 0.000 0.465 520 E N 5.178 125.388 120.200 0.016 0.000 2.194 520 E HA 0.232 4.582 4.350 0.000 0.000 0.284 520 E C -0.411 176.206 176.600 0.029 0.000 1.035 520 E CA -0.465 55.949 56.400 0.023 0.000 0.836 520 E CB 0.417 30.124 29.700 0.013 0.000 1.070 520 E HN 0.534 nan 8.360 nan 0.000 0.401 521 I N 1.503 122.098 120.570 0.041 0.000 2.730 521 I HA 0.611 4.781 4.170 0.000 0.000 0.298 521 I C -2.574 173.570 176.117 0.044 0.000 1.089 521 I CA -3.129 58.195 61.300 0.040 0.000 1.041 521 I CB 2.158 40.184 38.000 0.045 0.000 1.235 521 I HN 0.325 nan 8.210 nan 0.000 0.423 522 P HA -0.071 nan 4.420 nan 0.000 0.264 522 P C -0.203 177.119 177.300 0.037 0.000 1.179 522 P CA 0.106 63.225 63.100 0.032 0.000 0.763 522 P CB 0.957 32.672 31.700 0.025 0.000 0.806 523 L N 2.828 124.069 121.223 0.029 0.000 2.727 523 L HA 0.040 4.380 4.340 0.000 0.000 0.237 523 L C 0.719 177.591 176.870 0.002 0.000 1.370 523 L CA -0.447 54.404 54.840 0.018 0.000 1.248 523 L CB -0.991 41.065 42.059 -0.004 0.000 1.556 523 L HN 0.405 nan 8.230 nan 0.000 0.420 524 D N -0.798 119.613 120.400 0.018 0.000 2.312 524 D HA -0.135 4.505 4.640 0.000 0.000 0.244 524 D C 1.178 177.484 176.300 0.011 0.000 1.328 524 D CA -0.166 53.842 54.000 0.014 0.000 0.965 524 D CB 0.626 41.440 40.800 0.023 0.000 1.140 524 D HN 0.010 nan 8.370 nan 0.000 0.523 525 K N -0.246 120.161 120.400 0.012 0.000 1.991 525 K HA -0.298 4.022 4.320 0.000 0.000 0.212 525 K C 1.885 178.500 176.600 0.026 0.000 1.049 525 K CA 1.839 58.134 56.287 0.012 0.000 0.932 525 K CB -0.352 32.156 32.500 0.013 0.000 0.717 525 K HN 0.631 nan 8.250 nan 0.000 0.441 526 E N -0.279 119.942 120.200 0.036 0.000 2.086 526 E HA -0.238 4.112 4.350 0.000 0.000 0.200 526 E C 2.047 178.692 176.600 0.076 0.000 1.012 526 E CA 1.835 58.266 56.400 0.051 0.000 0.812 526 E CB 0.014 29.747 29.700 0.055 0.000 0.743 526 E HN 0.262 nan 8.360 nan 0.000 0.453 527 M N 0.198 119.849 119.600 0.084 0.000 2.132 527 M HA -0.128 4.352 4.480 0.000 0.000 0.263 527 M C 2.152 178.513 176.300 0.102 0.000 1.065 527 M CA 1.481 56.862 55.300 0.134 0.000 1.122 527 M CB -0.970 31.707 32.600 0.127 0.000 1.365 527 M HN 0.160 nan 8.290 nan 0.000 0.411 528 Q N 0.269 120.083 119.800 0.023 0.000 2.135 528 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 528 Q C 1.576 177.613 176.000 0.062 0.000 0.981 528 Q CA 1.523 57.311 55.803 -0.026 0.000 0.856 528 Q CB -0.159 28.546 28.738 -0.054 0.000 0.902 528 Q HN 0.492 nan 8.270 nan 0.000 0.425 529 D N 0.344 120.774 120.400 0.050 0.000 2.117 529 D HA -0.109 4.531 4.640 0.000 0.000 0.198 529 D C 1.783 178.087 176.300 0.007 0.000 0.982 529 D CA 1.294 55.317 54.000 0.037 0.000 0.828 529 D CB -0.353 40.463 40.800 0.028 0.000 0.967 529 D HN 0.258 nan 8.370 nan 0.000 0.464 530 A N 0.422 123.267 122.820 0.041 0.000 1.948 530 A HA -0.200 4.120 4.320 0.000 0.000 0.220 530 A C 2.084 179.474 177.584 -0.325 0.000 1.177 530 A CA 1.284 53.334 52.037 0.021 0.000 0.636 530 A CB -0.978 18.196 19.000 0.290 0.000 0.815 530 A HN 0.311 nan 8.150 nan 0.000 0.449 531 F N 0.022 119.676 119.950 -0.493 0.000 2.128 531 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 531 F C 2.411 177.946 175.800 -0.443 0.000 1.100 531 F CA 2.015 59.537 58.000 -0.798 0.000 1.260 531 F CB -0.378 38.290 39.000 -0.554 0.000 1.009 531 F HN 0.209 nan 8.300 nan 0.000 0.476 532 Q N 0.666 120.443 119.800 -0.038 0.000 2.061 532 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 532 Q C 2.051 177.925 176.000 -0.210 0.000 0.984 532 Q CA 2.047 57.817 55.803 -0.055 0.000 0.846 532 Q CB -0.734 28.051 28.738 0.079 0.000 0.902 532 Q HN 0.499 nan 8.270 nan 0.000 0.421 533 N N 0.185 118.759 118.700 -0.210 0.000 2.069 533 N HA -0.154 4.586 4.740 0.000 0.000 0.191 533 N C 1.579 176.911 175.510 -0.296 0.000 1.031 533 N CA 1.966 54.892 53.050 -0.206 0.000 0.852 533 N CB -0.304 38.096 38.487 -0.145 0.000 1.018 533 N HN 0.244 nan 8.380 nan 0.000 0.423 534 A N -0.282 122.244 122.820 -0.491 0.000 1.865 534 A HA -0.201 4.119 4.320 0.000 0.000 0.217 534 A C 2.252 179.612 177.584 -0.373 0.000 1.191 534 A CA 1.553 53.260 52.037 -0.550 0.000 0.623 534 A CB -1.536 16.722 19.000 -1.237 0.000 0.826 534 A HN 0.636 nan 8.150 nan 0.000 0.444 535 Y N 0.071 119.971 120.300 -0.668 0.000 2.298 535 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 535 Y C 1.947 177.668 175.900 -0.298 0.000 1.164 535 Y CA 1.294 59.076 58.100 -0.531 0.000 1.229 535 Y CB -0.093 37.891 38.460 -0.793 0.000 0.977 535 Y HN 0.260 nan 8.280 nan 0.000 0.538 536 L N -0.175 120.836 121.223 -0.352 0.000 2.131 536 L HA -0.137 4.203 4.340 0.000 0.000 0.206 536 L C 2.470 179.193 176.870 -0.244 0.000 1.087 536 L CA 1.378 56.017 54.840 -0.334 0.000 0.767 536 L CB -0.453 41.466 42.059 -0.233 0.000 0.917 536 L HN 0.256 nan 8.230 nan 0.000 0.441 537 E N 0.837 120.917 120.200 -0.200 0.000 2.015 537 E HA -0.211 4.139 4.350 0.000 0.000 0.191 537 E C 2.348 178.854 176.600 -0.156 0.000 0.991 537 E CA 1.172 57.477 56.400 -0.159 0.000 0.802 537 E CB -0.058 29.556 29.700 -0.143 0.000 0.759 537 E HN 0.374 nan 8.360 nan 0.000 0.447 538 L N 0.304 121.443 121.223 -0.140 0.000 2.042 538 L HA -0.122 4.218 4.340 0.000 0.000 0.210 538 L C 2.708 179.534 176.870 -0.074 0.000 1.076 538 L CA 1.314 56.098 54.840 -0.094 0.000 0.749 538 L CB -0.772 41.292 42.059 0.008 0.000 0.893 538 L HN 0.341 nan 8.230 nan 0.000 0.432 539 G N -0.321 108.401 108.800 -0.131 0.000 2.422 539 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 539 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 539 G C 1.570 176.397 174.900 -0.122 0.000 1.140 539 G CA 0.647 45.660 45.100 -0.145 0.000 0.775 539 G HN 0.499 nan 8.290 nan 0.000 0.545 540 G N 0.491 109.206 108.800 -0.141 0.000 2.509 540 G HA2 -0.021 3.939 3.960 0.000 0.000 0.218 540 G HA3 -0.021 3.939 3.960 0.000 0.000 0.218 540 G C 1.475 176.334 174.900 -0.068 0.000 1.124 540 G CA 0.175 45.211 45.100 -0.106 0.000 0.776 540 G HN 0.437 nan 8.290 nan 0.000 0.547 541 L N 0.188 121.373 121.223 -0.064 0.000 2.591 541 L HA 0.282 4.622 4.340 0.000 0.000 0.228 541 L C 1.967 178.841 176.870 0.007 0.000 1.133 541 L CA 0.469 55.288 54.840 -0.035 0.000 0.880 541 L CB 0.177 42.200 42.059 -0.061 0.000 1.033 541 L HN 0.288 nan 8.230 nan 0.000 0.450 542 G N 0.019 108.820 108.800 0.002 0.000 2.143 542 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 542 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 542 G C 0.079 175.012 174.900 0.053 0.000 0.991 542 G CA -0.036 45.081 45.100 0.029 0.000 0.689 542 G HN 0.468 nan 8.290 nan 0.000 0.522 543 E N -0.330 119.902 120.200 0.053 0.000 2.277 543 E HA 0.413 4.763 4.350 0.000 0.000 0.274 543 E C 0.548 177.206 176.600 0.097 0.000 1.022 543 E CA -0.926 55.525 56.400 0.086 0.000 0.853 543 E CB 1.209 30.975 29.700 0.110 0.000 1.086 543 E HN 0.292 nan 8.360 nan 0.000 0.397 544 R N 2.096 122.663 120.500 0.111 0.000 2.296 544 R HA 0.141 4.481 4.340 0.000 0.000 0.323 544 R C -0.947 175.450 176.300 0.161 0.000 1.067 544 R CA -0.213 55.960 56.100 0.123 0.000 0.946 544 R CB 0.282 30.647 30.300 0.108 0.000 0.991 544 R HN 0.250 nan 8.270 nan 0.000 0.448 545 V N 6.761 126.793 119.914 0.196 0.000 2.472 545 V HA 0.404 4.524 4.120 0.000 0.000 0.290 545 V C 0.226 176.436 176.094 0.194 0.000 1.037 545 V CA -0.675 61.772 62.300 0.245 0.000 0.908 545 V CB 1.505 33.554 31.823 0.376 0.000 0.985 545 V HN 0.671 nan 8.190 nan 0.000 0.454 546 L N 2.990 124.342 121.223 0.215 0.000 2.354 546 L HA 0.828 5.168 4.340 0.000 0.000 0.264 546 L C 0.450 177.378 176.870 0.097 0.000 1.008 546 L CA -0.547 54.336 54.840 0.070 0.000 0.819 546 L CB 2.362 44.414 42.059 -0.011 0.000 1.339 546 L HN 0.783 nan 8.230 nan 0.000 0.420 547 G N 0.784 109.505 108.800 -0.132 0.000 2.400 547 G HA2 0.713 4.673 3.960 0.000 0.000 0.333 547 G HA3 0.713 4.673 3.960 0.000 0.000 0.333 547 G C -1.510 173.110 174.900 -0.467 0.000 1.143 547 G CA -0.208 44.907 45.100 0.025 0.000 0.914 547 G HN 0.253 nan 8.290 nan 0.000 0.480 548 F N 0.696 120.475 119.950 -0.286 0.000 2.539 548 F HA 0.545 5.072 4.527 0.000 0.000 0.318 548 F C 0.608 176.088 175.800 -0.533 0.000 1.135 548 F CA -0.961 56.843 58.000 -0.326 0.000 0.915 548 F CB 1.838 40.695 39.000 -0.238 0.000 1.176 548 F HN 0.756 nan 8.300 nan 0.000 0.440 549 C N 1.761 120.925 119.300 -0.227 0.000 3.154 549 C HA 0.991 5.451 4.460 0.000 0.000 0.312 549 C C -0.985 173.909 174.990 -0.159 0.000 1.349 549 C CA -0.664 58.221 59.018 -0.221 0.000 1.518 549 C CB 1.695 29.334 27.740 -0.168 0.000 1.934 549 C HN 0.998 nan 8.230 nan 0.000 0.462 550 Q N 0.741 120.456 119.800 -0.142 0.000 2.590 550 Q HA 0.861 5.202 4.340 0.000 0.000 0.295 550 Q C -2.162 173.759 176.000 -0.132 0.000 0.973 550 Q CA -0.808 54.906 55.803 -0.148 0.000 0.768 550 Q CB 2.045 30.692 28.738 -0.151 0.000 1.479 550 Q HN 1.008 nan 8.270 nan 0.000 0.419 551 L N 1.494 122.627 121.223 -0.151 0.000 2.562 551 L HA 0.465 4.805 4.340 0.000 0.000 0.266 551 L C -1.949 174.836 176.870 -0.142 0.000 0.949 551 L CA -0.304 54.455 54.840 -0.135 0.000 0.879 551 L CB 2.297 44.267 42.059 -0.149 0.000 1.278 551 L HN 0.750 nan 8.230 nan 0.000 0.404 552 N N 5.910 124.551 118.700 -0.098 0.000 2.415 552 N HA 0.294 5.034 4.740 0.000 0.000 0.250 552 N C -0.602 174.871 175.510 -0.062 0.000 1.127 552 N CA -0.102 52.902 53.050 -0.077 0.000 0.945 552 N CB 0.773 39.228 38.487 -0.053 0.000 1.196 552 N HN 0.602 nan 8.380 nan 0.000 0.499 553 L N 3.663 124.832 121.223 -0.090 0.000 2.499 553 L HA 0.119 4.459 4.340 0.000 0.000 0.273 553 L C -1.759 175.170 176.870 0.097 0.000 1.195 553 L CA -1.346 53.449 54.840 -0.075 0.000 0.882 553 L CB -0.216 41.700 42.059 -0.239 0.000 1.133 553 L HN 0.143 nan 8.230 nan 0.000 0.483 554 P HA -0.029 nan 4.420 nan 0.000 0.262 554 P C 0.472 177.884 177.300 0.186 0.000 1.182 554 P CA 0.109 63.307 63.100 0.163 0.000 0.761 554 P CB 0.681 32.482 31.700 0.168 0.000 0.795 555 S N 1.751 117.507 115.700 0.094 0.000 2.507 555 S HA -0.075 4.395 4.470 0.000 0.000 0.235 555 S C 2.015 176.641 174.600 0.044 0.000 0.988 555 S CA 0.876 59.118 58.200 0.070 0.000 0.944 555 S CB -0.935 62.277 63.200 0.019 0.000 0.762 555 S HN 0.544 nan 8.310 nan 0.000 0.526 556 G N 2.410 111.223 108.800 0.021 0.000 2.424 556 G HA2 -0.078 3.882 3.960 0.000 0.000 0.214 556 G HA3 -0.078 3.882 3.960 0.000 0.000 0.214 556 G C 1.464 176.308 174.900 -0.095 0.000 1.202 556 G CA 0.356 45.443 45.100 -0.023 0.000 0.793 556 G HN 0.543 nan 8.290 nan 0.000 0.534 557 K N -0.550 119.729 120.400 -0.202 0.000 2.366 557 K HA 0.124 4.444 4.320 0.000 0.000 0.198 557 K C -0.075 175.942 176.600 -0.971 0.000 1.044 557 K CA 0.392 56.347 56.287 -0.552 0.000 0.973 557 K CB 0.112 32.169 32.500 -0.738 0.000 0.767 557 K HN 0.389 nan 8.250 nan 0.000 0.475 558 F N 1.507 121.338 119.950 -0.199 0.000 2.577 558 F HA 0.238 4.765 4.527 0.000 0.000 0.342 558 F C -2.273 173.563 175.800 0.059 0.000 1.479 558 F CA -2.514 55.296 58.000 -0.317 0.000 1.110 558 F CB 0.604 39.479 39.000 -0.207 0.000 1.306 558 F HN -0.147 nan 8.300 nan 0.000 0.554 559 P HA -0.000 nan 4.420 nan 0.000 0.271 559 P C 0.168 177.607 177.300 0.233 0.000 1.244 559 P CA -0.330 62.858 63.100 0.145 0.000 0.793 559 P CB 0.873 32.631 31.700 0.097 0.000 0.984 560 R N -0.274 120.283 120.500 0.094 0.000 2.638 560 R HA 0.124 4.464 4.340 0.000 0.000 0.268 560 R C 1.304 177.743 176.300 0.232 0.000 1.006 560 R CA 1.539 57.713 56.100 0.123 0.000 1.088 560 R CB -0.809 29.514 30.300 0.038 0.000 0.950 560 R HN 0.929 nan 8.270 nan 0.000 0.419 561 G N 2.838 111.821 108.800 0.304 0.000 2.198 561 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 561 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 561 G C -0.122 174.847 174.900 0.116 0.000 1.025 561 G CA 0.199 45.408 45.100 0.183 0.000 0.769 561 G HN 0.604 nan 8.290 nan 0.000 0.507 562 F N 1.658 121.564 119.950 -0.074 0.000 2.438 562 F HA 0.552 5.079 4.527 -0.000 0.000 0.356 562 F C 0.735 176.193 175.800 -0.570 0.000 1.099 562 F CA -1.124 56.681 58.000 -0.325 0.000 1.185 562 F CB 0.657 39.425 39.000 -0.386 0.000 1.115 562 F HN -0.080 nan 8.300 nan 0.000 0.526 563 K N 8.236 128.154 120.400 -0.802 0.000 2.237 563 K HA 0.064 4.384 4.320 0.000 0.000 0.283 563 K C -0.942 175.322 176.600 -0.559 0.000 1.080 563 K CA 0.267 56.236 56.287 -0.530 0.000 0.965 563 K CB -0.547 31.722 32.500 -0.385 0.000 1.098 563 K HN 0.477 nan 8.250 nan 0.000 0.434 564 F N 0.992 121.014 119.950 0.120 0.000 2.443 564 F HA 0.020 4.548 4.527 0.000 0.000 0.353 564 F C 1.100 177.012 175.800 0.187 0.000 1.101 564 F CA -0.545 57.678 58.000 0.372 0.000 1.226 564 F CB 0.612 39.866 39.000 0.424 0.000 1.140 564 F HN 0.361 nan 8.300 nan 0.000 0.557 565 D N 2.020 122.610 120.400 0.316 0.000 2.428 565 D HA 0.169 4.809 4.640 0.000 0.000 0.221 565 D C 0.888 177.260 176.300 0.120 0.000 1.123 565 D CA 0.006 54.084 54.000 0.130 0.000 0.869 565 D CB 1.061 41.880 40.800 0.032 0.000 1.032 565 D HN 0.505 nan 8.370 nan 0.000 0.506 566 T N 2.318 116.967 114.554 0.158 0.000 2.684 566 T HA -0.189 4.161 4.350 0.000 0.000 0.267 566 T C 1.197 175.931 174.700 0.057 0.000 1.036 566 T CA 1.415 63.603 62.100 0.147 0.000 1.148 566 T CB -0.147 68.795 68.868 0.125 0.000 0.863 566 T HN 0.544 nan 8.240 nan 0.000 0.436 567 D N 1.283 121.700 120.400 0.029 0.000 2.087 567 D HA -0.100 4.540 4.640 0.000 0.000 0.218 567 D C 1.033 177.316 176.300 -0.029 0.000 0.982 567 D CA 1.013 55.015 54.000 0.003 0.000 0.900 567 D CB -0.477 40.324 40.800 0.001 0.000 1.072 567 D HN 0.353 nan 8.370 nan 0.000 0.459 568 E N 0.988 121.166 120.200 -0.036 0.000 2.081 568 E HA 0.072 4.422 4.350 0.000 0.000 0.270 568 E C -0.492 176.038 176.600 -0.116 0.000 1.180 568 E CA -0.407 55.959 56.400 -0.055 0.000 0.926 568 E CB -0.266 29.414 29.700 -0.034 0.000 1.035 568 E HN 0.127 nan 8.360 nan 0.000 0.418 569 L N 4.970 126.079 121.223 -0.190 0.000 2.771 569 L HA -0.089 4.251 4.340 0.000 0.000 0.278 569 L C 0.901 177.570 176.870 -0.336 0.000 1.175 569 L CA 0.833 55.409 54.840 -0.440 0.000 0.973 569 L CB -0.873 40.953 42.059 -0.390 0.000 1.286 569 L HN 0.677 nan 8.230 nan 0.000 0.481 570 N N 3.540 122.018 118.700 -0.370 0.000 2.268 570 N HA 0.102 4.842 4.740 0.000 0.000 0.204 570 N C -0.490 175.266 175.510 0.410 0.000 1.124 570 N CA -0.002 53.115 53.050 0.112 0.000 0.838 570 N CB 0.181 38.860 38.487 0.319 0.000 0.994 570 N HN 0.454 nan 8.380 nan 0.000 0.489 571 F N -2.311 117.839 119.950 0.334 0.000 2.985 571 F HA 0.684 5.211 4.527 -0.000 0.000 0.322 571 F C -2.876 172.981 175.800 0.094 0.000 1.187 571 F CA -2.211 55.939 58.000 0.251 0.000 0.910 571 F CB -0.111 38.890 39.000 0.002 0.000 1.411 571 F HN -0.267 nan 8.300 nan 0.000 0.492 572 P HA 0.321 nan 4.420 nan 0.000 0.286 572 P C -0.413 177.018 177.300 0.219 0.000 1.261 572 P CA -0.280 62.952 63.100 0.220 0.000 0.821 572 P CB 1.765 33.540 31.700 0.126 0.000 1.013 573 T N -2.611 112.016 114.554 0.121 0.000 3.275 573 T HA 0.281 4.631 4.350 0.000 0.000 0.298 573 T C 0.119 174.815 174.700 -0.007 0.000 0.988 573 T CA -0.307 61.814 62.100 0.035 0.000 0.936 573 T CB 0.175 69.077 68.868 0.057 0.000 1.159 573 T HN 0.240 nan 8.240 nan 0.000 0.519 574 E N 1.412 121.622 120.200 0.016 0.000 2.369 574 E HA 0.486 4.836 4.350 0.000 0.000 0.270 574 E C -0.494 176.111 176.600 0.008 0.000 0.909 574 E CA -0.751 55.657 56.400 0.013 0.000 0.775 574 E CB 1.892 31.611 29.700 0.031 0.000 1.270 574 E HN 0.200 nan 8.360 nan 0.000 0.445 575 K N 0.683 121.087 120.400 0.006 0.000 3.167 575 K HA -0.175 4.145 4.320 0.000 0.000 0.272 575 K C 0.061 176.659 176.600 -0.003 0.000 1.137 575 K CA 0.223 56.514 56.287 0.007 0.000 0.800 575 K CB -1.627 30.883 32.500 0.016 0.000 1.253 575 K HN 0.391 nan 8.250 nan 0.000 0.497 576 L N -0.834 120.381 121.223 -0.014 0.000 2.479 576 L HA 0.302 4.642 4.340 0.000 0.000 0.249 576 L C 1.040 177.913 176.870 0.004 0.000 1.178 576 L CA -0.958 53.864 54.840 -0.030 0.000 0.811 576 L CB 0.717 42.738 42.059 -0.063 0.000 1.187 576 L HN 0.209 nan 8.230 nan 0.000 0.480 577 C N 1.262 120.558 119.300 -0.007 0.000 2.251 577 C HA 0.400 4.861 4.460 0.000 0.000 0.323 577 C C 0.130 175.154 174.990 0.058 0.000 1.241 577 C CA -0.965 58.073 59.018 0.033 0.000 1.601 577 C CB -0.948 26.792 27.740 0.000 0.000 2.251 577 C HN 0.515 nan 8.230 nan 0.000 0.488 578 F N 5.548 125.501 119.950 0.005 0.000 2.572 578 F HA 0.311 4.838 4.527 -0.000 0.000 0.370 578 F C 0.765 176.606 175.800 0.068 0.000 1.103 578 F CA 0.467 58.497 58.000 0.049 0.000 1.286 578 F CB 1.013 40.056 39.000 0.072 0.000 1.105 578 F HN 0.512 nan 8.300 nan 0.000 0.583 579 V N 3.995 123.668 119.914 -0.402 0.000 2.911 579 V HA 0.492 4.612 4.120 0.000 0.000 0.237 579 V C 0.926 176.975 176.094 -0.075 0.000 1.156 579 V CA 0.712 62.906 62.300 -0.177 0.000 1.180 579 V CB 0.048 31.740 31.823 -0.217 0.000 0.932 579 V HN 1.026 nan 8.190 nan 0.000 0.483 580 G N -0.694 107.970 108.800 -0.226 0.000 2.349 580 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 580 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 580 G C -2.030 173.162 174.900 0.487 0.000 1.380 580 G CA -0.717 44.573 45.100 0.317 0.000 0.811 580 G HN 0.091 nan 8.290 nan 0.000 0.519 581 L N -0.444 121.208 121.223 0.715 0.000 2.313 581 L HA 0.847 5.187 4.340 0.000 0.000 0.268 581 L C -0.075 177.095 176.870 0.499 0.000 1.010 581 L CA -0.919 54.322 54.840 0.669 0.000 0.814 581 L CB 2.217 44.638 42.059 0.603 0.000 1.304 581 L HN 0.442 nan 8.230 nan 0.000 0.441 582 M N 1.499 121.402 119.600 0.505 0.000 2.182 582 M HA 0.250 4.730 4.480 0.000 0.000 0.266 582 M C -1.088 175.409 176.300 0.327 0.000 0.989 582 M CA -0.326 55.180 55.300 0.343 0.000 1.003 582 M CB 2.299 34.997 32.600 0.163 0.000 1.812 582 M HN 0.606 nan 8.290 nan 0.000 0.472 583 S N 3.409 119.271 115.700 0.270 0.000 2.525 583 S HA 0.891 5.362 4.470 0.000 0.000 0.290 583 S C -0.553 174.161 174.600 0.190 0.000 1.152 583 S CA -0.879 57.459 58.200 0.230 0.000 1.072 583 S CB 1.583 64.914 63.200 0.220 0.000 1.027 583 S HN 0.703 nan 8.310 nan 0.000 0.500 584 M N 2.606 122.300 119.600 0.157 0.000 2.535 584 M HA 0.555 5.035 4.480 0.000 0.000 0.314 584 M C -0.726 175.635 176.300 0.101 0.000 1.153 584 M CA -0.527 54.843 55.300 0.117 0.000 0.924 584 M CB 2.121 34.786 32.600 0.108 0.000 1.710 584 M HN 0.730 nan 8.290 nan 0.000 0.451 585 I N 1.495 122.106 120.570 0.069 0.000 2.525 585 I HA 0.266 4.436 4.170 0.000 0.000 0.301 585 I C 0.146 176.294 176.117 0.051 0.000 0.992 585 I CA -0.360 60.967 61.300 0.046 0.000 1.162 585 I CB 1.535 39.526 38.000 -0.015 0.000 1.332 585 I HN 0.872 nan 8.210 nan 0.000 0.458 586 D N 4.842 125.300 120.400 0.096 0.000 2.340 586 D HA -0.019 4.621 4.640 0.000 0.000 0.220 586 D C 0.085 176.508 176.300 0.205 0.000 1.039 586 D CA 0.660 54.749 54.000 0.148 0.000 0.866 586 D CB -0.000 40.899 40.800 0.166 0.000 0.913 586 D HN 0.587 nan 8.370 nan 0.000 0.523 587 H N -2.130 116.973 119.070 0.054 0.000 2.918 587 H HA 0.416 4.972 4.556 0.000 0.000 0.303 587 H C -0.883 174.472 175.328 0.044 0.000 1.380 587 H CA -0.802 55.253 56.048 0.012 0.000 1.134 587 H CB 0.734 30.428 29.762 -0.113 0.000 1.842 587 H HN 0.187 nan 8.280 nan 0.000 0.533 588 H N -1.120 117.860 119.070 -0.150 0.000 2.966 588 H HA 0.398 4.954 4.556 0.000 0.000 0.330 588 H C -0.799 174.319 175.328 -0.349 0.000 1.292 588 H CA -0.733 55.183 56.048 -0.219 0.000 1.127 588 H CB 2.010 31.668 29.762 -0.173 0.000 1.863 588 H HN 0.792 nan 8.280 nan 0.000 0.543 589 H N -0.702 118.292 119.070 -0.127 0.000 2.545 589 H HA 0.086 4.642 4.556 -0.000 0.000 0.251 589 H C 0.238 175.551 175.328 -0.025 0.000 0.934 589 H CA 0.508 56.513 56.048 -0.071 0.000 1.116 589 H CB 1.423 31.228 29.762 0.071 0.000 1.439 589 H HN 0.759 nan 8.280 nan 0.000 0.445 590 H N -0.844 118.174 119.070 -0.087 0.000 2.933 590 H HA 0.388 4.944 4.556 0.000 0.000 0.310 590 H C -1.083 173.900 175.328 -0.575 0.000 1.351 590 H CA -0.731 55.148 56.048 -0.282 0.000 1.137 590 H CB 1.702 31.372 29.762 -0.154 0.000 1.853 590 H HN 0.073 nan 8.280 nan 0.000 0.539 591 H N 0.256 119.307 119.070 -0.032 0.000 2.637 591 H HA 0.407 4.963 4.556 0.000 0.000 0.363 591 H C -0.264 174.911 175.328 -0.255 0.000 1.131 591 H CA -0.540 55.428 56.048 -0.132 0.000 1.183 591 H CB 2.199 31.931 29.762 -0.050 0.000 1.637 591 H HN 0.582 nan 8.280 nan 0.000 0.531 592 H N 0.000 119.178 119.070 0.179 0.000 2.539 592 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 592 H CA 0.000 56.125 56.048 0.129 0.000 1.023 592 H CB 0.000 29.823 29.762 0.102 0.000 1.292 592 H HN 0.000 nan 8.280 nan 0.000 0.496