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 2wsu_1_D DATA FIRST_RESID 386 DATA SEQUENCE GGQQGRIPFV LPLPDGVPTG ASIVLEGTLT PSAVFFTLDL VTGPASLALH DATA SEQUENCE FNVRLPLEGE KHIVCNSREG SSNWGEEVRP QEFPFEREKP FVLVIVIQSD DATA SEQUENCE TYQITVNGKP LVDFPQRLQG ITRASLSGDL VFTRLTMYPP GDPRPTTLLP DATA SEQUENCE PPAAPLDVIP DAYVLNLPTG LTPRTLLTVT GTPTPLAEFF IVNLVYDLHY DATA SEQUENCE DSKNVALHFN VGFTSDSKGH IACNARMNGT WGSEITVSDF PFQRGKPFTL DATA SEQUENCE QILTREADFQ VLVDKQPLTQ FQYRLKELDQ IKYVHMFGHV VQTHLEHQV 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 386 G HA2 0.000 nan 3.960 nan 0.000 0.244 386 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 386 G C 0.000 174.885 174.900 -0.025 0.000 0.946 386 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 387 G N 0.446 109.230 108.800 -0.027 0.000 2.448 387 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.219 387 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.219 387 G C 1.577 176.457 174.900 -0.033 0.000 1.127 387 G CA 1.596 46.675 45.100 -0.035 0.000 0.766 387 G HN 0.507 nan 8.290 nan 0.000 0.552 388 Q N -0.438 119.347 119.800 -0.025 0.000 2.224 388 Q HA -0.044 4.296 4.340 -0.001 0.000 0.203 388 Q C 2.145 178.131 176.000 -0.024 0.000 0.970 388 Q CA 0.818 56.607 55.803 -0.023 0.000 0.865 388 Q CB 0.066 28.794 28.738 -0.016 0.000 0.922 388 Q HN 0.331 nan 8.270 nan 0.000 0.445 389 Q N -1.071 118.714 119.800 -0.024 0.000 2.365 389 Q HA 0.120 4.460 4.340 -0.001 0.000 0.203 389 Q C 0.812 176.793 176.000 -0.032 0.000 0.929 389 Q CA 0.788 56.575 55.803 -0.026 0.000 0.948 389 Q CB 1.065 29.790 28.738 -0.023 0.000 1.043 389 Q HN 0.499 nan 8.270 nan 0.000 0.505 390 G N 1.047 109.825 108.800 -0.037 0.000 2.144 390 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 390 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 390 G C 0.034 174.903 174.900 -0.052 0.000 0.988 390 G CA -0.321 44.752 45.100 -0.044 0.000 0.659 390 G HN 0.243 nan 8.290 nan 0.000 0.522 391 R N -0.457 120.012 120.500 -0.052 0.000 2.502 391 R HA 0.639 4.979 4.340 -0.001 0.000 0.300 391 R C -0.610 175.649 176.300 -0.067 0.000 0.984 391 R CA -0.692 55.370 56.100 -0.062 0.000 0.882 391 R CB 1.341 31.607 30.300 -0.057 0.000 1.180 391 R HN 0.198 nan 8.270 nan 0.000 0.444 392 I N 5.541 126.061 120.570 -0.084 0.000 2.464 392 I HA 0.269 4.438 4.170 -0.001 0.000 0.277 392 I C -1.552 174.481 176.117 -0.141 0.000 1.040 392 I CA -1.924 59.324 61.300 -0.087 0.000 1.153 392 I CB 1.946 39.902 38.000 -0.072 0.000 1.274 392 I HN 0.417 nan 8.210 nan 0.000 0.469 393 P HA 0.030 nan 4.420 nan 0.000 0.219 393 P C 0.793 177.708 177.300 -0.643 0.000 1.154 393 P CA 1.427 64.260 63.100 -0.446 0.000 0.826 393 P CB 0.378 31.805 31.700 -0.455 0.000 0.795 394 F N -2.065 117.836 119.950 -0.082 0.000 2.767 394 F HA 0.178 4.705 4.527 -0.000 0.000 0.329 394 F C 0.577 176.271 175.800 -0.177 0.000 0.912 394 F CA 0.064 57.987 58.000 -0.128 0.000 1.115 394 F CB 0.504 39.348 39.000 -0.260 0.000 0.936 394 F HN -0.436 nan 8.300 nan 0.000 0.624 395 V N 2.695 122.599 119.914 -0.015 0.000 2.409 395 V HA 0.421 4.540 4.120 -0.001 0.000 0.290 395 V C -1.252 174.834 176.094 -0.013 0.000 1.017 395 V CA -0.655 61.625 62.300 -0.033 0.000 0.841 395 V CB 1.989 33.759 31.823 -0.088 0.000 1.003 395 V HN -0.020 nan 8.190 nan 0.000 0.426 396 L N 9.066 130.291 121.223 0.004 0.000 2.283 396 L HA 0.675 5.014 4.340 -0.001 0.000 0.281 396 L C -2.537 174.336 176.870 0.004 0.000 1.033 396 L CA -1.840 52.997 54.840 -0.005 0.000 0.848 396 L CB 1.372 43.426 42.059 -0.009 0.000 1.226 396 L HN 0.356 nan 8.230 nan 0.000 0.429 397 P HA 0.253 nan 4.420 nan 0.000 0.275 397 P C -0.842 176.460 177.300 0.004 0.000 1.227 397 P CA 0.103 63.207 63.100 0.008 0.000 0.781 397 P CB 0.650 32.353 31.700 0.005 0.000 0.906 398 L N 4.699 125.928 121.223 0.011 0.000 2.625 398 L HA 0.270 4.610 4.340 -0.001 0.000 0.255 398 L C -1.523 175.356 176.870 0.015 0.000 1.493 398 L CA -1.197 53.650 54.840 0.011 0.000 0.796 398 L CB 1.544 43.612 42.059 0.015 0.000 1.064 398 L HN 0.269 nan 8.230 nan 0.000 0.516 399 P HA -0.105 nan 4.420 nan 0.000 0.223 399 P C 0.205 177.513 177.300 0.014 0.000 1.151 399 P CA 1.050 64.158 63.100 0.013 0.000 0.787 399 P CB 0.411 32.117 31.700 0.009 0.000 0.788 400 D N -0.162 120.246 120.400 0.013 0.000 2.427 400 D HA 0.283 4.923 4.640 -0.001 0.000 0.224 400 D C 1.320 177.632 176.300 0.021 0.000 1.157 400 D CA 0.388 54.397 54.000 0.015 0.000 0.828 400 D CB 0.078 40.885 40.800 0.012 0.000 0.974 400 D HN 0.136 nan 8.370 nan 0.000 0.498 401 G N 0.013 108.828 108.800 0.025 0.000 2.750 401 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.228 401 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.228 401 G C -0.396 174.527 174.900 0.037 0.000 1.367 401 G CA -0.452 44.669 45.100 0.034 0.000 0.871 401 G HN 0.193 nan 8.290 nan 0.000 0.560 402 V N 2.892 122.837 119.914 0.051 0.000 2.325 402 V HA 0.490 4.609 4.120 -0.001 0.000 0.280 402 V C -1.327 174.805 176.094 0.064 0.000 1.016 402 V CA -0.715 61.620 62.300 0.058 0.000 0.818 402 V CB 1.269 33.135 31.823 0.071 0.000 1.019 402 V HN 0.838 nan 8.190 nan 0.000 0.434 403 P HA 0.140 nan 4.420 nan 0.000 0.270 403 P C 0.155 177.491 177.300 0.059 0.000 1.223 403 P CA -0.080 63.050 63.100 0.050 0.000 0.785 403 P CB 0.396 32.120 31.700 0.040 0.000 0.923 404 T N 1.133 115.719 114.554 0.053 0.000 2.902 404 T HA 0.336 4.685 4.350 -0.001 0.000 0.301 404 T C 1.361 176.092 174.700 0.052 0.000 1.012 404 T CA 1.505 63.637 62.100 0.053 0.000 1.151 404 T CB -0.241 68.650 68.868 0.039 0.000 0.946 404 T HN 0.828 nan 8.240 nan 0.000 0.542 405 G N 1.969 110.805 108.800 0.060 0.000 2.195 405 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.246 405 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.246 405 G C 0.301 175.241 174.900 0.066 0.000 0.984 405 G CA -0.072 45.061 45.100 0.055 0.000 0.633 405 G HN 1.148 nan 8.290 nan 0.000 0.525 406 A N 0.005 122.871 122.820 0.076 0.000 2.386 406 A HA 0.732 5.051 4.320 -0.001 0.000 0.248 406 A C 0.604 178.248 177.584 0.101 0.000 1.082 406 A CA 0.985 53.075 52.037 0.089 0.000 0.789 406 A CB 0.624 19.672 19.000 0.079 0.000 1.025 406 A HN 1.055 nan 8.150 nan 0.000 0.490 407 S N 0.527 116.303 115.700 0.127 0.000 2.473 407 S HA 0.567 5.037 4.470 -0.001 0.000 0.307 407 S C -0.495 174.195 174.600 0.150 0.000 1.094 407 S CA -0.240 58.038 58.200 0.130 0.000 1.070 407 S CB 0.914 64.186 63.200 0.120 0.000 1.019 407 S HN 0.512 nan 8.310 nan 0.000 0.480 408 I N 2.927 123.556 120.570 0.099 0.000 2.336 408 I HA 0.427 4.597 4.170 -0.001 0.000 0.292 408 I C -0.769 175.401 176.117 0.088 0.000 0.991 408 I CA -0.670 60.676 61.300 0.076 0.000 1.227 408 I CB 1.431 39.447 38.000 0.025 0.000 1.366 408 I HN 0.234 nan 8.210 nan 0.000 0.466 409 V N 7.059 127.044 119.914 0.118 0.000 2.495 409 V HA 0.408 4.528 4.120 -0.001 0.000 0.298 409 V C -0.505 175.632 176.094 0.072 0.000 1.031 409 V CA -0.712 61.660 62.300 0.120 0.000 0.871 409 V CB 2.011 33.970 31.823 0.226 0.000 0.988 409 V HN 0.422 nan 8.190 nan 0.000 0.432 410 L N 4.768 126.032 121.223 0.068 0.000 2.305 410 L HA 0.651 4.990 4.340 -0.001 0.000 0.284 410 L C -0.236 176.618 176.870 -0.026 0.000 1.013 410 L CA 0.184 55.046 54.840 0.037 0.000 0.819 410 L CB 1.493 43.619 42.059 0.111 0.000 1.227 410 L HN 0.712 nan 8.230 nan 0.000 0.417 411 E N 3.339 123.458 120.200 -0.136 0.000 2.191 411 E HA 0.829 5.178 4.350 -0.001 0.000 0.274 411 E C -0.476 175.855 176.600 -0.448 0.000 0.948 411 E CA -0.698 55.535 56.400 -0.278 0.000 0.802 411 E CB 1.900 31.505 29.700 -0.158 0.000 1.137 411 E HN 0.882 nan 8.360 nan 0.000 0.397 412 G N 0.762 109.094 108.800 -0.779 0.000 2.523 412 G HA2 0.400 4.359 3.960 -0.001 0.000 0.291 412 G HA3 0.400 4.359 3.960 -0.001 0.000 0.291 412 G C -1.259 173.239 174.900 -0.669 0.000 1.450 412 G CA -0.605 44.090 45.100 -0.676 0.000 0.790 412 G HN 0.311 nan 8.290 nan 0.000 0.496 413 T N 1.292 115.671 114.554 -0.291 0.000 2.809 413 T HA 0.499 4.848 4.350 -0.001 0.000 0.284 413 T C 0.270 174.952 174.700 -0.030 0.000 0.992 413 T CA -0.331 61.715 62.100 -0.089 0.000 0.957 413 T CB 1.160 70.058 68.868 0.049 0.000 0.942 413 T HN 0.444 nan 8.240 nan 0.000 0.439 414 L N 3.880 125.173 121.223 0.116 0.000 2.453 414 L HA 0.244 4.584 4.340 -0.001 0.000 0.272 414 L C 1.588 178.509 176.870 0.086 0.000 1.182 414 L CA -0.387 54.532 54.840 0.131 0.000 0.858 414 L CB 0.415 42.602 42.059 0.213 0.000 1.120 414 L HN 0.756 nan 8.230 nan 0.000 0.474 415 T N 0.160 114.768 114.554 0.090 0.000 2.766 415 T HA 0.159 4.509 4.350 -0.001 0.000 0.295 415 T C -1.852 172.894 174.700 0.078 0.000 1.024 415 T CA -1.486 60.660 62.100 0.076 0.000 1.018 415 T CB 0.778 69.730 68.868 0.140 0.000 1.002 415 T HN 0.379 nan 8.240 nan 0.000 0.532 416 P HA 0.078 nan 4.420 nan 0.000 0.221 416 P C 0.824 178.157 177.300 0.055 0.000 1.150 416 P CA 0.603 63.739 63.100 0.060 0.000 0.800 416 P CB 0.146 31.877 31.700 0.053 0.000 0.787 417 S N -1.184 114.548 115.700 0.054 0.000 2.601 417 S HA 0.414 4.883 4.470 -0.001 0.000 0.244 417 S C 0.585 175.183 174.600 -0.004 0.000 1.001 417 S CA -0.491 57.723 58.200 0.022 0.000 0.984 417 S CB -0.333 62.884 63.200 0.028 0.000 0.842 417 S HN 0.116 nan 8.310 nan 0.000 0.474 418 A N 0.995 123.838 122.820 0.039 0.000 2.584 418 A HA 0.212 4.532 4.320 -0.001 0.000 0.239 418 A C 1.276 178.860 177.584 0.000 0.000 1.043 418 A CA 0.110 52.168 52.037 0.035 0.000 0.756 418 A CB 0.100 19.148 19.000 0.079 0.000 0.963 418 A HN 0.273 nan 8.150 nan 0.000 0.511 419 V N 2.453 122.360 119.914 -0.012 0.000 2.492 419 V HA 0.216 4.336 4.120 -0.001 0.000 0.241 419 V C 0.538 176.755 176.094 0.205 0.000 1.041 419 V CA 2.042 64.387 62.300 0.075 0.000 1.057 419 V CB -1.051 30.848 31.823 0.127 0.000 0.711 419 V HN 1.020 nan 8.190 nan 0.000 0.468 420 F N -0.679 119.279 119.950 0.013 0.000 2.741 420 F HA 0.688 5.214 4.527 -0.001 0.000 0.313 420 F C -1.406 174.416 175.800 0.036 0.000 1.153 420 F CA -2.045 55.909 58.000 -0.077 0.000 0.931 420 F CB 1.565 40.471 39.000 -0.156 0.000 1.335 420 F HN 0.039 nan 8.300 nan 0.000 0.460 421 F N -0.709 119.047 119.950 -0.324 0.000 2.626 421 F HA 0.898 5.424 4.527 -0.001 0.000 0.311 421 F C -1.635 174.172 175.800 0.012 0.000 1.088 421 F CA -0.976 56.806 58.000 -0.362 0.000 0.949 421 F CB 2.044 40.905 39.000 -0.232 0.000 1.322 421 F HN 0.632 nan 8.300 nan 0.000 0.461 422 T N 3.734 118.425 114.554 0.229 0.000 2.928 422 T HA 0.545 4.895 4.350 -0.001 0.000 0.296 422 T C -1.823 173.075 174.700 0.330 0.000 1.000 422 T CA -0.383 61.803 62.100 0.143 0.000 0.989 422 T CB 1.537 70.567 68.868 0.269 0.000 1.005 422 T HN 0.783 nan 8.240 nan 0.000 0.442 423 L N 3.602 124.999 121.223 0.289 0.000 2.305 423 L HA 0.623 4.962 4.340 -0.001 0.000 0.284 423 L C -1.108 175.880 176.870 0.197 0.000 1.013 423 L CA -0.265 54.749 54.840 0.291 0.000 0.819 423 L CB 1.033 43.266 42.059 0.289 0.000 1.227 423 L HN 0.466 nan 8.230 nan 0.000 0.417 424 D N 5.530 126.054 120.400 0.207 0.000 2.278 424 D HA 0.395 5.035 4.640 -0.001 0.000 0.245 424 D C -0.652 175.710 176.300 0.103 0.000 1.052 424 D CA 0.019 54.127 54.000 0.180 0.000 0.834 424 D CB 2.135 43.075 40.800 0.233 0.000 1.194 424 D HN 0.462 nan 8.370 nan 0.000 0.481 425 L N 2.339 123.582 121.223 0.034 0.000 2.259 425 L HA 0.354 4.693 4.340 -0.001 0.000 0.288 425 L C -0.177 176.706 176.870 0.023 0.000 1.051 425 L CA -0.860 53.974 54.840 -0.009 0.000 0.824 425 L CB 1.048 43.029 42.059 -0.130 0.000 1.206 425 L HN -0.041 nan 8.230 nan 0.000 0.429 426 V N 1.940 121.879 119.914 0.042 0.000 2.481 426 V HA 0.325 4.445 4.120 -0.001 0.000 0.286 426 V C 0.430 176.545 176.094 0.035 0.000 1.042 426 V CA -0.380 61.945 62.300 0.041 0.000 0.928 426 V CB 1.618 33.473 31.823 0.053 0.000 0.986 426 V HN 0.723 nan 8.190 nan 0.000 0.462 427 T N 3.665 118.236 114.554 0.028 0.000 2.864 427 T HA 0.626 4.976 4.350 -0.001 0.000 0.310 427 T C 0.259 174.969 174.700 0.016 0.000 1.040 427 T CA 0.821 62.940 62.100 0.032 0.000 0.977 427 T CB -0.131 68.766 68.868 0.049 0.000 0.976 427 T HN 1.685 nan 8.240 nan 0.000 0.459 428 G N 6.845 115.654 108.800 0.016 0.000 2.553 428 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.242 428 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.242 428 G C -2.051 172.851 174.900 0.003 0.000 1.277 428 G CA -0.135 44.969 45.100 0.006 0.000 0.910 428 G HN 0.572 nan 8.290 nan 0.000 0.576 429 P HA 0.219 nan 4.420 nan 0.000 0.214 429 P C 1.809 179.098 177.300 -0.019 0.000 1.162 429 P CA 3.311 66.405 63.100 -0.010 0.000 0.871 429 P CB -0.037 31.651 31.700 -0.020 0.000 0.783 430 A N -1.686 121.109 122.820 -0.042 0.000 2.026 430 A HA 0.239 4.558 4.320 -0.001 0.000 0.201 430 A C 1.241 178.769 177.584 -0.094 0.000 1.318 430 A CA 0.201 52.195 52.037 -0.071 0.000 0.857 430 A CB -0.692 18.251 19.000 -0.095 0.000 0.939 430 A HN 0.085 nan 8.150 nan 0.000 0.476 431 S N 0.216 115.867 115.700 -0.082 0.000 2.573 431 S HA 0.449 4.919 4.470 -0.001 0.000 0.277 431 S C -0.336 174.227 174.600 -0.061 0.000 1.346 431 S CA 0.194 58.337 58.200 -0.095 0.000 1.034 431 S CB 0.379 63.544 63.200 -0.058 0.000 0.879 431 S HN 0.338 nan 8.310 nan 0.000 0.528 432 L N 2.365 123.543 121.223 -0.074 0.000 2.318 432 L HA 0.398 4.737 4.340 -0.001 0.000 0.277 432 L C 1.085 177.993 176.870 0.064 0.000 1.008 432 L CA -0.661 54.176 54.840 -0.005 0.000 0.846 432 L CB 1.143 43.191 42.059 -0.019 0.000 1.220 432 L HN 0.838 nan 8.230 nan 0.000 0.423 433 A N 3.944 126.817 122.820 0.089 0.000 1.902 433 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 433 A C 0.495 178.206 177.584 0.211 0.000 1.181 433 A CA 1.429 53.575 52.037 0.181 0.000 0.623 433 A CB 0.077 19.183 19.000 0.177 0.000 0.818 433 A HN 0.492 nan 8.150 nan 0.000 0.443 434 L N -1.948 119.294 121.223 0.031 0.000 2.431 434 L HA 0.582 4.922 4.340 -0.001 0.000 0.266 434 L C -1.217 175.684 176.870 0.050 0.000 0.978 434 L CA -0.668 54.128 54.840 -0.074 0.000 0.822 434 L CB 2.078 43.949 42.059 -0.314 0.000 1.310 434 L HN 0.343 nan 8.230 nan 0.000 0.409 435 H N 4.246 123.296 119.070 -0.033 0.000 2.638 435 H HA 0.463 5.018 4.556 -0.001 0.000 0.317 435 H C -1.946 173.388 175.328 0.010 0.000 1.006 435 H CA -0.401 55.694 56.048 0.077 0.000 1.222 435 H CB 0.939 30.860 29.762 0.265 0.000 1.419 435 H HN 0.523 nan 8.280 nan 0.000 0.489 436 F N 6.189 125.929 119.950 -0.351 0.000 2.361 436 F HA 0.352 4.878 4.527 -0.001 0.000 0.364 436 F C -0.964 174.509 175.800 -0.544 0.000 1.117 436 F CA -0.533 57.241 58.000 -0.377 0.000 1.071 436 F CB 0.459 39.326 39.000 -0.221 0.000 1.188 436 F HN 0.598 nan 8.300 nan 0.000 0.464 437 N N 6.006 124.113 118.700 -0.989 0.000 2.399 437 N HA 0.466 5.205 4.740 -0.001 0.000 0.284 437 N C -2.039 172.901 175.510 -0.950 0.000 1.025 437 N CA -0.349 52.173 53.050 -0.879 0.000 0.885 437 N CB 2.025 40.071 38.487 -0.736 0.000 1.339 437 N HN 0.388 nan 8.380 nan 0.000 0.487 438 V N 3.839 123.142 119.914 -1.018 0.000 2.459 438 V HA 0.501 4.621 4.120 -0.001 0.000 0.295 438 V C -0.113 175.720 176.094 -0.434 0.000 1.029 438 V CA -0.653 61.140 62.300 -0.846 0.000 0.874 438 V CB 1.441 32.440 31.823 -1.373 0.000 0.985 438 V HN 0.587 nan 8.190 nan 0.000 0.438 439 R N 4.659 125.062 120.500 -0.162 0.000 2.337 439 R HA 0.533 4.872 4.340 -0.001 0.000 0.319 439 R C -1.029 175.307 176.300 0.061 0.000 0.954 439 R CA -0.743 55.309 56.100 -0.079 0.000 0.840 439 R CB 1.325 31.551 30.300 -0.124 0.000 1.164 439 R HN 0.446 nan 8.270 nan 0.000 0.472 440 L N 3.674 124.945 121.223 0.081 0.000 2.464 440 L HA 0.294 4.634 4.340 -0.001 0.000 0.264 440 L C -1.830 174.988 176.870 -0.087 0.000 1.199 440 L CA -2.000 52.885 54.840 0.076 0.000 0.818 440 L CB 0.017 42.142 42.059 0.110 0.000 1.102 440 L HN 0.301 nan 8.230 nan 0.000 0.473 441 P HA 0.104 nan 4.420 nan 0.000 0.262 441 P C -0.752 176.464 177.300 -0.139 0.000 1.182 441 P CA 0.037 63.014 63.100 -0.205 0.000 0.761 441 P CB 0.489 32.075 31.700 -0.189 0.000 0.795 442 L N 3.036 124.171 121.223 -0.147 0.000 2.482 442 L HA 0.276 4.615 4.340 -0.001 0.000 0.269 442 L C 0.002 176.805 176.870 -0.112 0.000 0.967 442 L CA -0.170 54.576 54.840 -0.158 0.000 0.851 442 L CB 0.755 42.650 42.059 -0.272 0.000 1.242 442 L HN 0.471 nan 8.230 nan 0.000 0.404 443 E N 4.112 124.264 120.200 -0.080 0.000 2.328 443 E HA -0.260 4.089 4.350 -0.001 0.000 0.233 443 E C 1.091 177.659 176.600 -0.053 0.000 1.219 443 E CA 0.805 57.179 56.400 -0.043 0.000 0.717 443 E CB -1.359 28.337 29.700 -0.007 0.000 1.210 443 E HN 1.288 nan 8.360 nan 0.000 0.381 444 G N 0.173 108.925 108.800 -0.080 0.000 2.320 444 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.242 444 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.242 444 G C 0.144 174.949 174.900 -0.159 0.000 1.033 444 G CA 0.479 45.519 45.100 -0.101 0.000 0.620 444 G HN 0.459 nan 8.290 nan 0.000 0.517 445 E N 1.425 121.534 120.200 -0.153 0.000 2.259 445 E HA 0.548 4.898 4.350 -0.001 0.000 0.281 445 E C 0.240 176.636 176.600 -0.341 0.000 1.027 445 E CA -0.359 55.909 56.400 -0.221 0.000 0.838 445 E CB 0.353 30.002 29.700 -0.085 0.000 1.066 445 E HN 0.596 nan 8.360 nan 0.000 0.401 446 K N 3.215 123.246 120.400 -0.616 0.000 2.536 446 K HA 0.473 4.793 4.320 -0.001 0.000 0.269 446 K C -1.327 174.756 176.600 -0.862 0.000 0.965 446 K CA -0.944 54.921 56.287 -0.703 0.000 0.860 446 K CB 1.813 33.667 32.500 -1.076 0.000 1.423 446 K HN 0.478 nan 8.250 nan 0.000 0.438 447 H N 1.184 120.199 119.070 -0.090 0.000 3.038 447 H HA 0.401 4.957 4.556 -0.001 0.000 0.362 447 H C -1.047 174.328 175.328 0.079 0.000 1.167 447 H CA -0.729 55.329 56.048 0.016 0.000 1.197 447 H CB 1.879 31.596 29.762 -0.074 0.000 1.840 447 H HN 0.501 nan 8.280 nan 0.000 0.540 448 I N 2.391 123.049 120.570 0.146 0.000 2.404 448 I HA 0.316 4.486 4.170 -0.001 0.000 0.293 448 I C -0.248 175.764 176.117 -0.175 0.000 0.992 448 I CA -0.921 60.288 61.300 -0.152 0.000 1.149 448 I CB 1.925 39.817 38.000 -0.180 0.000 1.315 448 I HN 0.125 nan 8.210 nan 0.000 0.446 449 V N 5.515 125.229 119.914 -0.334 0.000 2.443 449 V HA 0.334 4.454 4.120 -0.001 0.000 0.293 449 V C -0.603 175.342 176.094 -0.248 0.000 1.021 449 V CA -0.521 61.645 62.300 -0.224 0.000 0.848 449 V CB 1.504 33.194 31.823 -0.223 0.000 0.998 449 V HN 0.807 nan 8.190 nan 0.000 0.424 450 C N 4.791 124.043 119.300 -0.081 0.000 2.351 450 C HA 0.833 5.293 4.460 -0.001 0.000 0.326 450 C C 0.221 175.282 174.990 0.118 0.000 1.272 450 C CA -0.485 58.488 59.018 -0.075 0.000 1.650 450 C CB 0.973 28.708 27.740 -0.009 0.000 2.257 450 C HN 0.924 nan 8.230 nan 0.000 0.505 451 N N 0.322 119.043 118.700 0.035 0.000 3.020 451 N HA 0.564 5.304 4.740 -0.001 0.000 0.248 451 N C -1.139 174.603 175.510 0.386 0.000 1.480 451 N CA -0.160 53.125 53.050 0.392 0.000 0.874 451 N CB 2.244 40.969 38.487 0.395 0.000 1.433 451 N HN 0.782 nan 8.380 nan 0.000 0.530 452 S N -0.052 115.972 115.700 0.541 0.000 2.600 452 S HA 0.752 5.221 4.470 -0.001 0.000 0.300 452 S C -0.738 173.992 174.600 0.216 0.000 1.087 452 S CA -0.786 57.637 58.200 0.370 0.000 0.965 452 S CB 2.471 65.918 63.200 0.412 0.000 1.089 452 S HN 0.606 nan 8.310 nan 0.000 0.496 453 R N 0.627 121.106 120.500 -0.034 0.000 2.514 453 R HA 0.291 4.630 4.340 -0.001 0.000 0.296 453 R C -1.255 174.908 176.300 -0.229 0.000 1.012 453 R CA -0.237 55.658 56.100 -0.341 0.000 0.897 453 R CB 1.452 31.170 30.300 -0.971 0.000 1.184 453 R HN 0.831 nan 8.270 nan 0.000 0.440 454 E N 2.458 122.551 120.200 -0.178 0.000 2.223 454 E HA 0.254 4.604 4.350 -0.001 0.000 0.282 454 E C 0.480 176.971 176.600 -0.182 0.000 1.046 454 E CA 0.693 57.016 56.400 -0.129 0.000 0.857 454 E CB 1.315 30.972 29.700 -0.073 0.000 1.055 454 E HN 0.916 nan 8.360 nan 0.000 0.409 455 G N 2.842 111.550 108.800 -0.153 0.000 2.552 455 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.265 455 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.265 455 G C 0.752 175.516 174.900 -0.228 0.000 1.234 455 G CA 0.243 45.250 45.100 -0.156 0.000 0.944 455 G HN 0.657 nan 8.290 nan 0.000 0.568 456 S N -1.787 113.784 115.700 -0.215 0.000 2.517 456 S HA 0.468 4.938 4.470 -0.001 0.000 0.214 456 S C 1.677 176.090 174.600 -0.312 0.000 0.991 456 S CA 1.424 59.477 58.200 -0.244 0.000 0.906 456 S CB 0.572 63.671 63.200 -0.169 0.000 0.789 456 S HN 1.216 nan 8.310 nan 0.000 0.513 457 S N 1.084 116.598 115.700 -0.308 0.000 2.651 457 S HA 0.316 4.785 4.470 -0.001 0.000 0.259 457 S C 0.090 174.505 174.600 -0.308 0.000 1.073 457 S CA -0.452 57.591 58.200 -0.262 0.000 1.090 457 S CB 0.008 63.147 63.200 -0.102 0.000 1.042 457 S HN 0.469 nan 8.310 nan 0.000 0.581 458 N N 1.785 120.294 118.700 -0.319 0.000 2.719 458 N HA 0.220 4.959 4.740 -0.001 0.000 0.243 458 N C -1.272 174.133 175.510 -0.176 0.000 1.104 458 N CA -0.346 52.604 53.050 -0.166 0.000 0.981 458 N CB -0.116 38.313 38.487 -0.097 0.000 1.290 458 N HN 0.216 nan 8.380 nan 0.000 0.513 459 W N 1.539 122.832 121.300 -0.011 0.000 2.150 459 W HA 0.419 5.079 4.660 -0.001 0.000 0.341 459 W C 1.471 178.010 176.519 0.034 0.000 1.276 459 W CA -0.449 56.899 57.345 0.005 0.000 1.238 459 W CB 0.657 30.111 29.460 -0.010 0.000 1.128 459 W HN 0.352 nan 8.180 nan 0.000 0.581 460 G N 0.520 109.521 108.800 0.336 0.000 2.630 460 G HA2 0.242 4.201 3.960 -0.001 0.000 0.223 460 G HA3 0.242 4.201 3.960 -0.001 0.000 0.223 460 G C -0.999 174.026 174.900 0.209 0.000 1.434 460 G CA -0.644 44.592 45.100 0.228 0.000 1.057 460 G HN 0.387 nan 8.290 nan 0.000 0.570 461 E N 0.247 120.541 120.200 0.156 0.000 2.166 461 E HA 0.175 4.524 4.350 -0.001 0.000 0.279 461 E C 0.110 176.811 176.600 0.168 0.000 1.095 461 E CA -0.098 56.373 56.400 0.117 0.000 0.888 461 E CB 0.378 30.112 29.700 0.057 0.000 1.041 461 E HN 0.355 nan 8.360 nan 0.000 0.414 462 E N 3.109 123.390 120.200 0.135 0.000 2.366 462 E HA 0.134 4.484 4.350 -0.001 0.000 0.266 462 E C -1.005 175.679 176.600 0.140 0.000 1.015 462 E CA -0.291 56.189 56.400 0.134 0.000 0.906 462 E CB 0.648 30.367 29.700 0.032 0.000 0.979 462 E HN 0.294 nan 8.360 nan 0.000 0.443 463 V N 5.930 125.976 119.914 0.219 0.000 2.459 463 V HA 0.391 4.510 4.120 -0.001 0.000 0.295 463 V C -0.149 176.028 176.094 0.138 0.000 1.029 463 V CA -0.617 61.801 62.300 0.196 0.000 0.874 463 V CB 1.628 33.641 31.823 0.317 0.000 0.985 463 V HN 0.668 nan 8.190 nan 0.000 0.438 464 R N 4.204 124.762 120.500 0.097 0.000 2.415 464 R HA 0.418 4.758 4.340 -0.001 0.000 0.292 464 R C -2.708 173.644 176.300 0.086 0.000 1.295 464 R CA -1.566 54.576 56.100 0.071 0.000 1.137 464 R CB 1.318 31.654 30.300 0.059 0.000 1.135 464 R HN 0.500 nan 8.270 nan 0.000 0.560 465 P HA -0.052 nan 4.420 nan 0.000 0.266 465 P C 0.148 177.507 177.300 0.099 0.000 1.195 465 P CA -0.061 63.100 63.100 0.101 0.000 0.768 465 P CB 0.893 32.663 31.700 0.116 0.000 0.838 466 Q N 0.656 120.507 119.800 0.085 0.000 2.212 466 Q HA -0.041 4.298 4.340 -0.001 0.000 0.199 466 Q C 0.111 176.167 176.000 0.094 0.000 0.950 466 Q CA 0.736 56.586 55.803 0.078 0.000 0.863 466 Q CB 0.283 29.054 28.738 0.055 0.000 0.944 466 Q HN 0.569 nan 8.270 nan 0.000 0.465 467 E N -0.338 119.915 120.200 0.089 0.000 2.373 467 E HA 0.152 4.502 4.350 -0.001 0.000 0.263 467 E C -1.311 175.378 176.600 0.148 0.000 1.073 467 E CA -0.153 56.301 56.400 0.090 0.000 0.894 467 E CB 0.788 30.509 29.700 0.035 0.000 1.008 467 E HN 0.051 nan 8.360 nan 0.000 0.420 468 F N 3.607 123.546 119.950 -0.019 0.000 2.824 468 F HA 0.275 4.802 4.527 -0.001 0.000 0.375 468 F C -1.951 173.807 175.800 -0.070 0.000 1.190 468 F CA -1.849 56.153 58.000 0.004 0.000 1.180 468 F CB 1.513 40.523 39.000 0.018 0.000 1.477 468 F HN 0.305 nan 8.300 nan 0.000 0.542 469 P HA 0.156 nan 4.420 nan 0.000 0.256 469 P C -0.752 176.166 177.300 -0.638 0.000 1.384 469 P CA 0.320 63.132 63.100 -0.481 0.000 0.879 469 P CB -0.211 31.141 31.700 -0.581 0.000 1.403 470 F N 0.428 120.233 119.950 -0.242 0.000 2.507 470 F HA 0.615 5.141 4.527 -0.000 0.000 0.327 470 F C 0.661 176.552 175.800 0.151 0.000 1.068 470 F CA -1.000 56.914 58.000 -0.142 0.000 0.965 470 F CB 1.918 40.697 39.000 -0.368 0.000 1.192 470 F HN -0.207 nan 8.300 nan 0.000 0.476 471 E N 1.282 121.697 120.200 0.358 0.000 2.321 471 E HA 0.342 4.692 4.350 -0.001 0.000 0.281 471 E C -1.114 175.634 176.600 0.245 0.000 0.910 471 E CA -0.896 55.673 56.400 0.282 0.000 0.770 471 E CB 1.423 31.241 29.700 0.196 0.000 1.225 471 E HN 0.561 nan 8.360 nan 0.000 0.417 472 R N 2.629 123.248 120.500 0.199 0.000 2.638 472 R HA -0.028 4.311 4.340 -0.001 0.000 0.268 472 R C -0.017 176.362 176.300 0.132 0.000 1.006 472 R CA 1.327 57.519 56.100 0.153 0.000 1.088 472 R CB 0.139 30.504 30.300 0.109 0.000 0.950 472 R HN 0.804 nan 8.270 nan 0.000 0.419 473 E N -0.892 119.380 120.200 0.120 0.000 4.028 473 E HA -0.210 4.140 4.350 -0.001 0.000 0.343 473 E C -0.606 176.065 176.600 0.119 0.000 0.700 473 E CA 1.174 57.636 56.400 0.103 0.000 1.288 473 E CB -0.486 29.266 29.700 0.087 0.000 1.677 473 E HN 0.436 nan 8.360 nan 0.000 0.424 474 K N 0.913 121.404 120.400 0.151 0.000 2.164 474 K HA 0.415 4.735 4.320 -0.001 0.000 0.258 474 K C -2.456 174.257 176.600 0.189 0.000 0.951 474 K CA -2.076 54.306 56.287 0.157 0.000 0.844 474 K CB 1.584 34.181 32.500 0.163 0.000 1.099 474 K HN -0.095 nan 8.250 nan 0.000 0.435 475 P HA 0.325 nan 4.420 nan 0.000 0.281 475 P C -0.893 176.498 177.300 0.151 0.000 1.249 475 P CA -0.336 62.800 63.100 0.060 0.000 0.810 475 P CB 0.463 32.176 31.700 0.021 0.000 1.008 476 F N -0.632 119.347 119.950 0.049 0.000 2.664 476 F HA 0.748 5.274 4.527 -0.001 0.000 0.317 476 F C -1.611 174.204 175.800 0.025 0.000 1.108 476 F CA -1.497 56.530 58.000 0.045 0.000 0.957 476 F CB 0.951 40.022 39.000 0.118 0.000 1.365 476 F HN -0.003 nan 8.300 nan 0.000 0.475 477 V N 2.695 122.778 119.914 0.282 0.000 2.443 477 V HA 0.466 4.586 4.120 -0.001 0.000 0.293 477 V C -0.919 175.346 176.094 0.285 0.000 1.021 477 V CA -0.605 61.802 62.300 0.177 0.000 0.848 477 V CB 1.494 33.355 31.823 0.062 0.000 0.998 477 V HN 0.888 nan 8.190 nan 0.000 0.424 478 L N 6.284 127.705 121.223 0.330 0.000 2.313 478 L HA 0.812 5.151 4.340 -0.001 0.000 0.283 478 L C -1.065 175.855 176.870 0.084 0.000 1.013 478 L CA -0.338 54.629 54.840 0.212 0.000 0.816 478 L CB 1.613 43.844 42.059 0.287 0.000 1.236 478 L HN 0.473 nan 8.230 nan 0.000 0.419 479 V N 6.472 126.399 119.914 0.023 0.000 2.487 479 V HA 0.458 4.577 4.120 -0.001 0.000 0.298 479 V C -0.105 175.983 176.094 -0.011 0.000 1.028 479 V CA -0.379 61.929 62.300 0.014 0.000 0.860 479 V CB 1.725 33.552 31.823 0.007 0.000 0.991 479 V HN 0.591 nan 8.190 nan 0.000 0.427 480 I N 4.984 125.554 120.570 -0.001 0.000 2.382 480 I HA 0.419 4.589 4.170 -0.001 0.000 0.285 480 I C -0.474 175.680 176.117 0.062 0.000 1.007 480 I CA -0.747 60.559 61.300 0.010 0.000 1.142 480 I CB 1.885 39.856 38.000 -0.047 0.000 1.289 480 I HN 0.276 nan 8.210 nan 0.000 0.453 481 V N 6.960 126.927 119.914 0.087 0.000 2.407 481 V HA 0.298 4.418 4.120 -0.001 0.000 0.278 481 V C 0.390 176.578 176.094 0.158 0.000 1.037 481 V CA -0.508 61.852 62.300 0.100 0.000 0.900 481 V CB 1.682 33.547 31.823 0.070 0.000 0.983 481 V HN 0.422 nan 8.190 nan 0.000 0.459 482 I N 5.537 126.205 120.570 0.163 0.000 2.276 482 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 482 I C 0.539 176.734 176.117 0.130 0.000 1.109 482 I CA -0.177 61.257 61.300 0.222 0.000 1.229 482 I CB 0.324 38.454 38.000 0.217 0.000 1.452 482 I HN 0.641 nan 8.210 nan 0.000 0.497 483 Q N 2.823 122.678 119.800 0.093 0.000 2.272 483 Q HA 0.236 4.576 4.340 -0.001 0.000 0.192 483 Q C 1.560 177.569 176.000 0.015 0.000 1.059 483 Q CA -0.079 55.750 55.803 0.043 0.000 1.084 483 Q CB 0.607 29.361 28.738 0.026 0.000 1.139 483 Q HN 0.653 nan 8.270 nan 0.000 0.593 484 S N 0.024 115.725 115.700 0.003 0.000 2.370 484 S HA -0.195 4.275 4.470 -0.001 0.000 0.226 484 S C 0.573 175.151 174.600 -0.037 0.000 1.033 484 S CA 1.947 60.143 58.200 -0.007 0.000 1.011 484 S CB -0.213 62.984 63.200 -0.005 0.000 0.852 484 S HN 0.717 nan 8.310 nan 0.000 0.457 485 D N -1.273 119.088 120.400 -0.065 0.000 2.636 485 D HA 0.327 4.967 4.640 -0.001 0.000 0.270 485 D C -0.080 176.114 176.300 -0.176 0.000 1.430 485 D CA -0.272 53.661 54.000 -0.111 0.000 0.796 485 D CB 0.267 41.021 40.800 -0.076 0.000 1.117 485 D HN 0.290 nan 8.370 nan 0.000 0.480 486 T N -0.603 113.839 114.554 -0.186 0.000 2.923 486 T HA 0.443 4.793 4.350 -0.001 0.000 0.311 486 T C -1.927 172.674 174.700 -0.164 0.000 1.183 486 T CA -0.602 61.379 62.100 -0.199 0.000 1.020 486 T CB 0.765 69.595 68.868 -0.064 0.000 1.165 486 T HN -0.043 nan 8.240 nan 0.000 0.482 487 Y N 2.957 123.344 120.300 0.145 0.000 2.404 487 Y HA 0.433 4.983 4.550 -0.001 0.000 0.344 487 Y C 0.863 176.833 175.900 0.118 0.000 0.970 487 Y CA -0.929 57.251 58.100 0.133 0.000 1.180 487 Y CB 0.786 39.346 38.460 0.166 0.000 1.138 487 Y HN 0.427 nan 8.280 nan 0.000 0.510 488 Q N 4.377 124.301 119.800 0.208 0.000 2.349 488 Q HA 0.472 4.811 4.340 -0.001 0.000 0.254 488 Q C -0.725 175.338 176.000 0.104 0.000 0.980 488 Q CA -0.153 55.730 55.803 0.133 0.000 0.924 488 Q CB 1.253 30.042 28.738 0.085 0.000 1.209 488 Q HN 0.634 nan 8.270 nan 0.000 0.445 489 I N 2.202 122.829 120.570 0.094 0.000 2.354 489 I HA 0.340 4.509 4.170 -0.001 0.000 0.292 489 I C -0.108 176.018 176.117 0.015 0.000 0.989 489 I CA -0.410 60.905 61.300 0.025 0.000 1.188 489 I CB 1.757 39.756 38.000 -0.003 0.000 1.342 489 I HN 0.448 nan 8.210 nan 0.000 0.457 490 T N 5.375 119.921 114.554 -0.012 0.000 2.876 490 T HA 0.582 4.931 4.350 -0.001 0.000 0.289 490 T C -0.520 174.161 174.700 -0.031 0.000 1.014 490 T CA -0.499 61.592 62.100 -0.015 0.000 0.986 490 T CB 2.425 71.288 68.868 -0.008 0.000 1.021 490 T HN 0.192 nan 8.240 nan 0.000 0.458 491 V N 3.777 123.656 119.914 -0.060 0.000 2.531 491 V HA 0.390 4.510 4.120 -0.001 0.000 0.301 491 V C -0.159 175.891 176.094 -0.074 0.000 1.034 491 V CA -1.123 61.123 62.300 -0.090 0.000 0.865 491 V CB 1.585 33.230 31.823 -0.296 0.000 0.995 491 V HN 0.998 nan 8.190 nan 0.000 0.424 492 N N 3.732 122.426 118.700 -0.010 0.000 2.714 492 N HA -0.218 4.521 4.740 -0.001 0.000 0.252 492 N C 1.172 176.671 175.510 -0.018 0.000 1.014 492 N CA 1.590 54.639 53.050 -0.003 0.000 0.735 492 N CB -1.055 37.425 38.487 -0.012 0.000 0.924 492 N HN 1.608 nan 8.380 nan 0.000 0.540 493 G N -1.346 107.444 108.800 -0.017 0.000 2.184 493 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.264 493 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.264 493 G C -0.002 174.885 174.900 -0.022 0.000 0.975 493 G CA 0.901 45.989 45.100 -0.020 0.000 0.642 493 G HN 0.714 nan 8.290 nan 0.000 0.536 494 K N 0.735 121.117 120.400 -0.030 0.000 2.324 494 K HA 0.598 4.917 4.320 -0.001 0.000 0.253 494 K C -2.794 173.791 176.600 -0.025 0.000 0.932 494 K CA -2.432 53.838 56.287 -0.028 0.000 0.799 494 K CB 2.262 34.740 32.500 -0.036 0.000 1.154 494 K HN -0.062 nan 8.250 nan 0.000 0.425 495 P HA -0.016 nan 4.420 nan 0.000 0.271 495 P C -0.441 176.864 177.300 0.009 0.000 1.216 495 P CA -0.300 62.803 63.100 0.005 0.000 0.771 495 P CB 0.778 32.487 31.700 0.015 0.000 0.864 496 L N 5.218 126.456 121.223 0.026 0.000 2.453 496 L HA 0.439 4.779 4.340 -0.001 0.000 0.190 496 L C 0.109 177.034 176.870 0.093 0.000 1.093 496 L CA 1.093 55.963 54.840 0.049 0.000 0.834 496 L CB 0.310 42.409 42.059 0.068 0.000 1.090 496 L HN 0.252 nan 8.230 nan 0.000 0.489 497 V N -0.515 119.472 119.914 0.122 0.000 3.167 497 V HA 0.428 4.547 4.120 -0.001 0.000 0.293 497 V C -2.056 174.141 176.094 0.172 0.000 1.379 497 V CA -0.861 61.531 62.300 0.153 0.000 1.019 497 V CB 2.131 34.081 31.823 0.212 0.000 1.115 497 V HN 0.227 nan 8.190 nan 0.000 0.442 498 D N 4.106 124.602 120.400 0.161 0.000 2.303 498 D HA 0.437 5.076 4.640 -0.001 0.000 0.236 498 D C -1.059 175.372 176.300 0.218 0.000 1.068 498 D CA 0.339 54.438 54.000 0.166 0.000 0.830 498 D CB 1.618 42.471 40.800 0.088 0.000 1.109 498 D HN 0.431 nan 8.370 nan 0.000 0.496 499 F N 4.180 124.212 119.950 0.137 0.000 2.443 499 F HA 0.420 4.947 4.527 -0.001 0.000 0.335 499 F C -2.219 173.612 175.800 0.053 0.000 1.104 499 F CA -2.301 55.794 58.000 0.157 0.000 1.013 499 F CB 1.730 40.901 39.000 0.285 0.000 1.136 499 F HN 0.091 nan 8.300 nan 0.000 0.470 500 P HA 0.041 nan 4.420 nan 0.000 0.275 500 P C -1.585 175.564 177.300 -0.253 0.000 1.227 500 P CA -0.215 62.682 63.100 -0.340 0.000 0.781 500 P CB 0.805 32.282 31.700 -0.371 0.000 0.906 501 Q N 2.477 122.098 119.800 -0.299 0.000 2.324 501 Q HA 0.125 4.465 4.340 -0.001 0.000 0.257 501 Q C 1.126 177.100 176.000 -0.044 0.000 1.080 501 Q CA 0.115 55.772 55.803 -0.243 0.000 0.907 501 Q CB 0.684 29.229 28.738 -0.323 0.000 1.274 501 Q HN 0.393 nan 8.270 nan 0.000 0.434 502 R N 1.657 122.209 120.500 0.086 0.000 2.175 502 R HA 0.219 4.559 4.340 -0.001 0.000 0.202 502 R C 0.206 176.559 176.300 0.089 0.000 1.018 502 R CA 0.509 56.655 56.100 0.077 0.000 1.029 502 R CB 0.548 30.920 30.300 0.120 0.000 0.959 502 R HN 0.399 nan 8.270 nan 0.000 0.480 503 L N 0.683 121.989 121.223 0.138 0.000 2.362 503 L HA 0.417 4.757 4.340 -0.001 0.000 0.271 503 L C -0.644 176.303 176.870 0.128 0.000 1.002 503 L CA -0.821 54.085 54.840 0.111 0.000 0.818 503 L CB 2.198 44.322 42.059 0.107 0.000 1.298 503 L HN -0.005 nan 8.230 nan 0.000 0.420 504 Q N 0.788 120.641 119.800 0.088 0.000 2.257 504 Q HA 0.590 4.929 4.340 -0.001 0.000 0.262 504 Q C 0.114 176.161 176.000 0.077 0.000 0.997 504 Q CA 0.008 55.864 55.803 0.087 0.000 0.873 504 Q CB 1.926 30.698 28.738 0.056 0.000 1.312 504 Q HN 0.845 nan 8.270 nan 0.000 0.450 505 G N 3.369 112.219 108.800 0.082 0.000 2.580 505 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.204 505 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.204 505 G C -0.375 174.562 174.900 0.061 0.000 1.107 505 G CA -0.427 44.710 45.100 0.062 0.000 0.881 505 G HN 0.611 nan 8.290 nan 0.000 0.497 506 I N 1.248 121.863 120.570 0.075 0.000 2.668 506 I HA 0.209 4.378 4.170 -0.001 0.000 0.285 506 I C 1.846 177.988 176.117 0.042 0.000 1.168 506 I CA 1.372 62.706 61.300 0.058 0.000 1.424 506 I CB 0.965 38.999 38.000 0.057 0.000 1.377 506 I HN 0.450 nan 8.210 nan 0.000 0.560 507 T N 3.125 117.700 114.554 0.035 0.000 2.959 507 T HA 0.257 4.607 4.350 -0.001 0.000 0.254 507 T C 0.415 175.132 174.700 0.029 0.000 1.003 507 T CA -0.447 61.671 62.100 0.030 0.000 0.950 507 T CB 0.291 69.175 68.868 0.027 0.000 1.090 507 T HN 0.713 nan 8.240 nan 0.000 0.503 508 R N -0.170 120.350 120.500 0.033 0.000 2.712 508 R HA 0.773 5.113 4.340 -0.001 0.000 0.272 508 R C -2.034 174.291 176.300 0.042 0.000 1.032 508 R CA -1.091 55.030 56.100 0.036 0.000 0.874 508 R CB 0.933 31.260 30.300 0.044 0.000 1.256 508 R HN 0.082 nan 8.270 nan 0.000 0.468 509 A N 0.871 123.717 122.820 0.044 0.000 2.318 509 A HA 0.666 4.986 4.320 -0.001 0.000 0.324 509 A C -0.852 176.789 177.584 0.095 0.000 1.170 509 A CA -0.617 51.456 52.037 0.060 0.000 0.810 509 A CB 1.715 20.739 19.000 0.040 0.000 1.198 509 A HN 0.603 nan 8.150 nan 0.000 0.484 510 S N 1.781 117.572 115.700 0.151 0.000 2.614 510 S HA 0.598 5.067 4.470 -0.001 0.000 0.288 510 S C -1.328 173.470 174.600 0.329 0.000 1.137 510 S CA -0.455 57.882 58.200 0.228 0.000 0.992 510 S CB 0.743 64.106 63.200 0.271 0.000 1.026 510 S HN 1.040 nan 8.310 nan 0.000 0.486 511 L N 4.929 126.396 121.223 0.407 0.000 2.334 511 L HA 0.912 5.251 4.340 -0.001 0.000 0.276 511 L C -0.530 176.727 176.870 0.645 0.000 1.014 511 L CA 0.249 55.379 54.840 0.484 0.000 0.815 511 L CB 1.949 44.256 42.059 0.413 0.000 1.268 511 L HN 0.778 nan 8.230 nan 0.000 0.428 512 S N 2.279 118.298 115.700 0.531 0.000 2.579 512 S HA 1.028 5.497 4.470 -0.001 0.000 0.272 512 S C -0.348 174.357 174.600 0.175 0.000 1.141 512 S CA -0.157 58.296 58.200 0.422 0.000 0.843 512 S CB 1.429 65.029 63.200 0.667 0.000 1.122 512 S HN 1.764 nan 8.310 nan 0.000 0.468 513 G N 0.837 109.557 108.800 -0.134 0.000 2.331 513 G HA2 0.098 4.058 3.960 -0.001 0.000 0.479 513 G HA3 0.098 4.058 3.960 -0.001 0.000 0.479 513 G C -1.820 172.721 174.900 -0.598 0.000 1.262 513 G CA -0.452 44.172 45.100 -0.794 0.000 1.029 513 G HN 0.741 nan 8.290 nan 0.000 0.487 514 D N 1.400 121.478 120.400 -0.537 0.000 3.057 514 D HA 0.369 5.009 4.640 -0.001 0.000 0.246 514 D C 0.270 176.563 176.300 -0.012 0.000 1.238 514 D CA 0.496 54.299 54.000 -0.327 0.000 0.949 514 D CB 0.048 40.806 40.800 -0.071 0.000 1.086 514 D HN 0.343 nan 8.370 nan 0.000 0.487 515 L N 0.462 121.697 121.223 0.020 0.000 2.362 515 L HA 0.534 4.873 4.340 -0.001 0.000 0.271 515 L C 0.225 177.178 176.870 0.140 0.000 1.002 515 L CA -1.168 53.702 54.840 0.049 0.000 0.818 515 L CB 2.171 44.177 42.059 -0.088 0.000 1.298 515 L HN -0.112 nan 8.230 nan 0.000 0.420 516 V N -1.164 118.687 119.914 -0.104 0.000 3.113 516 V HA 0.597 4.717 4.120 -0.001 0.000 0.316 516 V C 0.030 175.898 176.094 -0.378 0.000 1.125 516 V CA -0.939 61.158 62.300 -0.339 0.000 1.026 516 V CB 1.599 32.982 31.823 -0.734 0.000 1.080 516 V HN 0.780 nan 8.190 nan 0.000 0.444 517 F N -0.157 119.733 119.950 -0.100 0.000 3.074 517 F HA -0.180 4.347 4.527 -0.001 0.000 0.287 517 F C 0.841 176.522 175.800 -0.199 0.000 0.932 517 F CA 0.430 58.349 58.000 -0.136 0.000 0.995 517 F CB -1.989 36.943 39.000 -0.114 0.000 0.966 517 F HN 0.927 nan 8.300 nan 0.000 0.721 518 T N -0.885 113.593 114.554 -0.127 0.000 2.913 518 T HA 0.696 5.045 4.350 -0.001 0.000 0.287 518 T C -0.189 174.387 174.700 -0.206 0.000 1.008 518 T CA -0.789 61.168 62.100 -0.239 0.000 1.067 518 T CB 2.776 71.404 68.868 -0.400 0.000 0.996 518 T HN 0.487 nan 8.240 nan 0.000 0.513 519 R N 1.796 122.188 120.500 -0.181 0.000 2.515 519 R HA 0.513 4.852 4.340 -0.001 0.000 0.278 519 R C -1.787 174.451 176.300 -0.103 0.000 1.107 519 R CA -0.708 55.313 56.100 -0.132 0.000 0.945 519 R CB 1.299 31.542 30.300 -0.095 0.000 1.219 519 R HN 0.730 nan 8.270 nan 0.000 0.434 520 L N 3.224 124.394 121.223 -0.089 0.000 2.307 520 L HA 0.616 4.955 4.340 -0.001 0.000 0.284 520 L C -0.535 176.297 176.870 -0.064 0.000 1.023 520 L CA -0.503 54.306 54.840 -0.052 0.000 0.810 520 L CB 2.380 44.418 42.059 -0.036 0.000 1.231 520 L HN 0.697 nan 8.230 nan 0.000 0.423 521 T N 3.056 117.576 114.554 -0.056 0.000 2.916 521 T HA 0.492 4.842 4.350 -0.001 0.000 0.305 521 T C -0.846 173.774 174.700 -0.133 0.000 1.119 521 T CA -0.552 61.460 62.100 -0.147 0.000 1.008 521 T CB 2.261 70.994 68.868 -0.226 0.000 1.129 521 T HN 0.472 nan 8.240 nan 0.000 0.480 522 M N 2.801 122.272 119.600 -0.216 0.000 2.253 522 M HA 0.547 5.027 4.480 -0.001 0.000 0.314 522 M C -1.895 174.257 176.300 -0.247 0.000 1.019 522 M CA -0.739 54.489 55.300 -0.120 0.000 0.932 522 M CB 1.172 33.741 32.600 -0.051 0.000 1.606 522 M HN 0.680 nan 8.290 nan 0.000 0.430 523 Y N 5.401 125.703 120.300 0.004 0.000 2.361 523 Y HA 0.536 5.086 4.550 -0.001 0.000 0.332 523 Y C -1.997 173.908 175.900 0.010 0.000 1.101 523 Y CA -1.772 56.331 58.100 0.004 0.000 1.137 523 Y CB 0.804 39.266 38.460 0.004 0.000 1.207 523 Y HN 0.484 nan 8.280 nan 0.000 0.463 524 P HA 0.140 nan 4.420 nan 0.000 0.274 524 P C -2.708 174.647 177.300 0.091 0.000 1.246 524 P CA -1.658 61.496 63.100 0.089 0.000 0.795 524 P CB 0.360 32.098 31.700 0.063 0.000 1.006 525 P HA 0.037 nan 4.420 nan 0.000 0.266 525 P C 1.144 178.471 177.300 0.045 0.000 1.193 525 P CA 1.431 64.563 63.100 0.053 0.000 0.770 525 P CB -0.225 31.501 31.700 0.043 0.000 0.836 526 G N 1.770 110.592 108.800 0.036 0.000 2.336 526 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.233 526 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.233 526 G C 0.303 175.215 174.900 0.021 0.000 1.053 526 G CA 0.045 45.160 45.100 0.025 0.000 0.625 526 G HN 0.624 nan 8.290 nan 0.000 0.511 527 D N 2.431 122.851 120.400 0.033 0.000 2.426 527 D HA 0.286 4.926 4.640 -0.001 0.000 0.261 527 D C -0.335 175.950 176.300 -0.025 0.000 1.245 527 D CA -0.467 53.545 54.000 0.021 0.000 0.917 527 D CB 1.330 42.175 40.800 0.074 0.000 1.123 527 D HN 0.296 nan 8.370 nan 0.000 0.508 528 P HA -0.005 nan 4.420 nan 0.000 0.251 528 P C 1.179 178.418 177.300 -0.103 0.000 1.223 528 P CA -0.020 63.047 63.100 -0.056 0.000 0.796 528 P CB 0.529 32.208 31.700 -0.035 0.000 1.068 529 R N 2.365 122.776 120.500 -0.148 0.000 2.115 529 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 529 R C -0.749 175.372 176.300 -0.298 0.000 1.133 529 R CA 2.433 58.396 56.100 -0.228 0.000 0.935 529 R CB -2.360 27.760 30.300 -0.299 0.000 0.853 529 R HN 0.116 nan 8.270 nan 0.000 0.433 530 P HA -0.227 nan 4.420 nan 0.000 0.219 530 P C 1.158 178.365 177.300 -0.155 0.000 1.161 530 P CA 2.896 65.802 63.100 -0.323 0.000 0.909 530 P CB -0.571 30.993 31.700 -0.227 0.000 0.793 531 T N -5.139 109.350 114.554 -0.109 0.000 2.915 531 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 531 T C 1.770 176.437 174.700 -0.056 0.000 1.071 531 T CA 1.832 63.895 62.100 -0.062 0.000 1.132 531 T CB -1.562 67.280 68.868 -0.043 0.000 0.878 531 T HN 0.053 nan 8.240 nan 0.000 0.479 532 T N 1.663 116.176 114.554 -0.069 0.000 2.777 532 T HA 0.202 4.552 4.350 -0.001 0.000 0.266 532 T C 0.802 175.473 174.700 -0.049 0.000 1.040 532 T CA 0.149 62.216 62.100 -0.054 0.000 1.141 532 T CB -0.628 68.205 68.868 -0.059 0.000 0.868 532 T HN 0.345 nan 8.240 nan 0.000 0.444 533 L N 2.286 123.470 121.223 -0.065 0.000 2.706 533 L HA 0.001 4.340 4.340 -0.001 0.000 0.282 533 L C -0.310 176.547 176.870 -0.022 0.000 1.219 533 L CA 0.352 55.163 54.840 -0.049 0.000 0.935 533 L CB -0.042 41.982 42.059 -0.059 0.000 1.204 533 L HN 0.230 nan 8.230 nan 0.000 0.491 534 L N 5.978 127.191 121.223 -0.016 0.000 2.341 534 L HA 0.616 4.956 4.340 -0.001 0.000 0.267 534 L C -2.039 174.830 176.870 -0.001 0.000 1.009 534 L CA -2.025 52.813 54.840 -0.004 0.000 0.819 534 L CB 1.954 44.010 42.059 -0.007 0.000 1.323 534 L HN 0.435 nan 8.230 nan 0.000 0.425 535 P HA 0.291 nan 4.420 nan 0.000 0.276 535 P C -2.622 174.677 177.300 -0.001 0.000 1.244 535 P CA -1.211 61.892 63.100 0.005 0.000 0.801 535 P CB -0.165 31.556 31.700 0.035 0.000 1.006 536 P HA 0.224 nan 4.420 nan 0.000 0.273 536 P C -2.362 174.939 177.300 0.002 0.000 1.250 536 P CA -1.269 61.824 63.100 -0.013 0.000 0.793 536 P CB -1.204 30.478 31.700 -0.030 0.000 1.011 537 P HA 0.047 nan 4.420 nan 0.000 0.269 537 P C 0.578 177.888 177.300 0.017 0.000 1.209 537 P CA -0.049 63.057 63.100 0.011 0.000 0.776 537 P CB 0.315 32.018 31.700 0.005 0.000 0.876 538 A N 2.435 125.275 122.820 0.034 0.000 2.084 538 A HA 0.187 4.507 4.320 -0.001 0.000 0.221 538 A C 1.053 178.659 177.584 0.037 0.000 1.161 538 A CA 1.893 53.959 52.037 0.049 0.000 0.653 538 A CB -1.092 17.944 19.000 0.060 0.000 0.802 538 A HN 1.015 nan 8.150 nan 0.000 0.457 539 A N -2.323 120.510 122.820 0.021 0.000 5.696 539 A HA 0.211 4.530 4.320 -0.001 0.000 0.204 539 A C -2.547 175.046 177.584 0.015 0.000 2.563 539 A CA -0.086 51.958 52.037 0.011 0.000 0.685 539 A CB -1.255 17.753 19.000 0.012 0.000 0.747 539 A HN 0.492 nan 8.150 nan 0.000 0.315 540 P HA 0.576 nan 4.420 nan 0.000 0.214 540 P C -0.799 176.514 177.300 0.021 0.000 1.849 540 P CA -0.123 62.986 63.100 0.015 0.000 1.022 540 P CB -0.681 31.025 31.700 0.010 0.000 1.912 541 L N -0.547 120.693 121.223 0.028 0.000 3.295 541 L HA -0.195 4.144 4.340 -0.001 0.000 0.686 541 L C 0.146 177.037 176.870 0.036 0.000 1.088 541 L CA 0.959 55.819 54.840 0.034 0.000 1.255 541 L CB -2.099 39.978 42.059 0.030 0.000 1.713 541 L HN 0.272 nan 8.230 nan 0.000 0.868 542 D N 0.127 120.555 120.400 0.046 0.000 2.569 542 D HA 0.730 5.369 4.640 -0.001 0.000 0.266 542 D C -0.504 175.832 176.300 0.060 0.000 1.164 542 D CA -0.378 53.651 54.000 0.048 0.000 1.071 542 D CB 1.702 42.531 40.800 0.049 0.000 1.183 542 D HN 0.040 nan 8.370 nan 0.000 0.613 543 V N 2.050 122.002 119.914 0.064 0.000 2.288 543 V HA 0.327 4.447 4.120 -0.001 0.000 0.266 543 V C -0.142 176.019 176.094 0.111 0.000 1.048 543 V CA -0.302 62.041 62.300 0.072 0.000 0.842 543 V CB 0.077 31.933 31.823 0.055 0.000 1.064 543 V HN 0.293 nan 8.190 nan 0.000 0.472 544 I N 7.814 128.446 120.570 0.102 0.000 2.359 544 I HA 0.401 4.571 4.170 -0.001 0.000 0.294 544 I C -1.825 174.308 176.117 0.027 0.000 0.987 544 I CA -1.987 59.371 61.300 0.097 0.000 1.225 544 I CB 1.821 39.861 38.000 0.066 0.000 1.366 544 I HN 0.406 nan 8.210 nan 0.000 0.466 545 P HA 0.024 nan 4.420 nan 0.000 0.268 545 P C -0.926 176.332 177.300 -0.070 0.000 1.205 545 P CA -0.184 62.889 63.100 -0.044 0.000 0.771 545 P CB 0.537 32.186 31.700 -0.086 0.000 0.858 546 D N 2.365 122.743 120.400 -0.037 0.000 2.608 546 D HA 0.174 4.813 4.640 -0.001 0.000 0.224 546 D C 1.321 177.563 176.300 -0.097 0.000 1.123 546 D CA 0.006 53.988 54.000 -0.029 0.000 1.030 546 D CB 0.133 40.936 40.800 0.006 0.000 1.093 546 D HN 0.341 nan 8.370 nan 0.000 0.497 547 A N 0.448 123.130 122.820 -0.230 0.000 2.067 547 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 547 A C 0.887 178.135 177.584 -0.559 0.000 1.156 547 A CA 0.928 52.661 52.037 -0.506 0.000 0.683 547 A CB -0.060 18.419 19.000 -0.867 0.000 0.808 547 A HN 0.392 nan 8.150 nan 0.000 0.455 548 Y N -2.364 117.999 120.300 0.104 0.000 2.425 548 Y HA 0.354 4.903 4.550 -0.001 0.000 0.261 548 Y C 0.115 176.193 175.900 0.296 0.000 1.084 548 Y CA -0.683 57.546 58.100 0.216 0.000 1.248 548 Y CB 0.713 39.353 38.460 0.301 0.000 1.270 548 Y HN -0.049 nan 8.280 nan 0.000 0.524 549 V N 1.947 122.043 119.914 0.303 0.000 2.540 549 V HA 0.449 4.569 4.120 -0.001 0.000 0.302 549 V C -1.276 174.932 176.094 0.189 0.000 1.035 549 V CA -0.899 61.553 62.300 0.253 0.000 0.873 549 V CB 2.388 34.296 31.823 0.142 0.000 0.992 549 V HN -0.029 nan 8.190 nan 0.000 0.428 550 L N 4.710 126.064 121.223 0.218 0.000 2.349 550 L HA 0.523 4.862 4.340 -0.001 0.000 0.278 550 L C -0.140 176.845 176.870 0.192 0.000 0.996 550 L CA 0.051 54.992 54.840 0.167 0.000 0.825 550 L CB 1.515 43.655 42.059 0.136 0.000 1.243 550 L HN 0.759 nan 8.230 nan 0.000 0.412 551 N N 5.417 124.203 118.700 0.144 0.000 2.514 551 N HA 0.309 5.049 4.740 -0.001 0.000 0.277 551 N C -1.252 174.207 175.510 -0.085 0.000 1.126 551 N CA -0.445 52.593 53.050 -0.020 0.000 0.978 551 N CB 0.753 39.250 38.487 0.018 0.000 1.106 551 N HN 0.694 nan 8.380 nan 0.000 0.461 552 L N 5.716 126.792 121.223 -0.244 0.000 2.371 552 L HA 0.342 4.682 4.340 -0.001 0.000 0.262 552 L C -1.725 174.989 176.870 -0.260 0.000 1.054 552 L CA -1.722 52.952 54.840 -0.277 0.000 0.924 552 L CB 1.490 43.402 42.059 -0.246 0.000 1.295 552 L HN 0.445 nan 8.230 nan 0.000 0.441 553 P HA -0.157 nan 4.420 nan 0.000 0.217 553 P C 1.206 178.425 177.300 -0.135 0.000 1.148 553 P CA 1.277 64.290 63.100 -0.144 0.000 0.828 553 P CB 0.142 31.796 31.700 -0.077 0.000 0.783 554 T N -5.143 109.328 114.554 -0.139 0.000 3.215 554 T HA 0.552 4.902 4.350 -0.001 0.000 0.271 554 T C 0.947 175.571 174.700 -0.126 0.000 1.012 554 T CA -0.027 62.005 62.100 -0.114 0.000 0.899 554 T CB -0.564 68.253 68.868 -0.084 0.000 1.089 554 T HN 0.287 nan 8.240 nan 0.000 0.552 555 G N 1.871 110.578 108.800 -0.154 0.000 2.575 555 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.267 555 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.267 555 G C -0.589 174.249 174.900 -0.105 0.000 1.264 555 G CA -0.117 44.905 45.100 -0.130 0.000 0.935 555 G HN 0.684 nan 8.290 nan 0.000 0.568 556 L N 0.877 122.067 121.223 -0.054 0.000 2.334 556 L HA 0.747 5.086 4.340 -0.001 0.000 0.272 556 L C 0.909 177.763 176.870 -0.026 0.000 1.020 556 L CA -0.225 54.606 54.840 -0.015 0.000 0.812 556 L CB 2.230 44.328 42.059 0.065 0.000 1.264 556 L HN 1.081 nan 8.230 nan 0.000 0.439 557 T N -1.107 113.446 114.554 -0.002 0.000 2.916 557 T HA 0.558 4.908 4.350 -0.001 0.000 0.292 557 T C -2.807 171.914 174.700 0.035 0.000 1.055 557 T CA -2.392 59.709 62.100 0.001 0.000 1.009 557 T CB 1.805 70.673 68.868 0.000 0.000 1.118 557 T HN 0.155 nan 8.240 nan 0.000 0.497 558 P HA 0.187 nan 4.420 nan 0.000 0.266 558 P C 0.098 177.437 177.300 0.064 0.000 1.193 558 P CA 0.161 63.303 63.100 0.070 0.000 0.770 558 P CB 0.097 31.834 31.700 0.061 0.000 0.836 559 R N -1.676 118.870 120.500 0.077 0.000 3.776 559 R HA -0.118 4.222 4.340 -0.001 0.000 0.312 559 R C -0.308 176.037 176.300 0.076 0.000 1.181 559 R CA 0.643 56.785 56.100 0.070 0.000 0.836 559 R CB -2.916 27.414 30.300 0.050 0.000 1.324 559 R HN 0.478 nan 8.270 nan 0.000 0.501 560 T N 0.915 115.525 114.554 0.093 0.000 2.882 560 T HA 0.494 4.844 4.350 -0.001 0.000 0.287 560 T C -0.245 174.528 174.700 0.121 0.000 0.992 560 T CA -0.486 61.675 62.100 0.101 0.000 1.076 560 T CB 1.537 70.459 68.868 0.090 0.000 0.961 560 T HN 0.126 nan 8.240 nan 0.000 0.490 561 L N 4.511 125.803 121.223 0.116 0.000 2.319 561 L HA 0.562 4.901 4.340 -0.001 0.000 0.281 561 L C -1.244 175.697 176.870 0.118 0.000 1.005 561 L CA -0.456 54.449 54.840 0.108 0.000 0.828 561 L CB 0.713 42.822 42.059 0.084 0.000 1.227 561 L HN 0.565 nan 8.230 nan 0.000 0.415 562 L N 4.651 125.941 121.223 0.111 0.000 2.289 562 L HA 0.586 4.925 4.340 -0.001 0.000 0.285 562 L C -0.188 176.726 176.870 0.075 0.000 1.049 562 L CA -0.357 54.545 54.840 0.102 0.000 0.804 562 L CB 1.637 43.749 42.059 0.087 0.000 1.195 562 L HN 0.558 nan 8.230 nan 0.000 0.428 563 T N 2.681 117.279 114.554 0.074 0.000 2.815 563 T HA 0.463 4.813 4.350 -0.001 0.000 0.289 563 T C -0.394 174.349 174.700 0.072 0.000 1.000 563 T CA -0.372 61.770 62.100 0.070 0.000 0.958 563 T CB 1.674 70.584 68.868 0.069 0.000 0.944 563 T HN 0.160 nan 8.240 nan 0.000 0.442 564 V N 4.491 124.460 119.914 0.091 0.000 2.448 564 V HA 0.681 4.800 4.120 -0.001 0.000 0.295 564 V C 0.391 176.547 176.094 0.103 0.000 1.025 564 V CA -0.778 61.581 62.300 0.099 0.000 0.859 564 V CB 1.729 33.636 31.823 0.138 0.000 0.988 564 V HN 1.057 nan 8.190 nan 0.000 0.431 565 T N 1.326 115.866 114.554 -0.023 0.000 2.887 565 T HA 0.947 5.297 4.350 -0.001 0.000 0.288 565 T C -0.108 174.305 174.700 -0.478 0.000 1.021 565 T CA -0.398 61.556 62.100 -0.242 0.000 1.000 565 T CB 2.129 70.918 68.868 -0.131 0.000 1.034 565 T HN 1.179 nan 8.240 nan 0.000 0.467 566 G N 0.277 108.448 108.800 -1.048 0.000 2.523 566 G HA2 0.563 4.522 3.960 -0.001 0.000 0.291 566 G HA3 0.563 4.522 3.960 -0.001 0.000 0.291 566 G C -1.456 172.903 174.900 -0.902 0.000 1.450 566 G CA -0.833 43.745 45.100 -0.871 0.000 0.790 566 G HN 0.804 nan 8.290 nan 0.000 0.496 567 T N 2.629 116.962 114.554 -0.369 0.000 2.847 567 T HA 0.597 4.947 4.350 -0.001 0.000 0.291 567 T C -2.776 171.926 174.700 0.003 0.000 0.998 567 T CA -0.863 61.161 62.100 -0.128 0.000 0.967 567 T CB 2.147 70.973 68.868 -0.070 0.000 0.954 567 T HN 0.317 nan 8.240 nan 0.000 0.441 568 P HA 0.144 nan 4.420 nan 0.000 0.268 568 P C 0.563 177.865 177.300 0.002 0.000 1.204 568 P CA -0.244 62.886 63.100 0.050 0.000 0.768 568 P CB 0.101 31.828 31.700 0.045 0.000 0.842 569 T N 1.467 116.026 114.554 0.009 0.000 2.748 569 T HA 0.144 4.494 4.350 -0.001 0.000 0.304 569 T C -1.716 172.965 174.700 -0.031 0.000 1.041 569 T CA -1.298 60.822 62.100 0.033 0.000 1.033 569 T CB -0.482 68.461 68.868 0.125 0.000 0.995 569 T HN 0.195 nan 8.240 nan 0.000 0.536 570 P HA 0.120 nan 4.420 nan 0.000 0.223 570 P C 0.823 178.097 177.300 -0.043 0.000 1.151 570 P CA 0.811 63.897 63.100 -0.024 0.000 0.787 570 P CB -0.011 31.685 31.700 -0.007 0.000 0.788 571 L N -1.908 119.288 121.223 -0.046 0.000 2.965 571 L HA 0.355 4.694 4.340 -0.001 0.000 0.254 571 L C 0.643 177.479 176.870 -0.057 0.000 1.220 571 L CA -0.818 53.995 54.840 -0.044 0.000 1.023 571 L CB -0.308 41.733 42.059 -0.029 0.000 1.355 571 L HN -0.165 nan 8.230 nan 0.000 0.545 572 A N 0.578 123.326 122.820 -0.118 0.000 2.567 572 A HA 0.003 4.322 4.320 -0.001 0.000 0.240 572 A C 1.063 178.675 177.584 0.047 0.000 1.053 572 A CA 0.379 52.374 52.037 -0.071 0.000 0.755 572 A CB 0.230 19.041 19.000 -0.315 0.000 0.978 572 A HN 0.525 nan 8.150 nan 0.000 0.507 573 E N 0.940 121.421 120.200 0.469 0.000 2.201 573 E HA 0.280 4.630 4.350 -0.001 0.000 0.193 573 E C -0.152 176.791 176.600 0.571 0.000 0.957 573 E CA 0.781 57.467 56.400 0.476 0.000 0.858 573 E CB 0.317 30.336 29.700 0.533 0.000 0.816 573 E HN 0.822 nan 8.360 nan 0.000 0.475 574 F N -0.171 119.899 119.950 0.200 0.000 2.741 574 F HA 0.536 5.062 4.527 -0.001 0.000 0.311 574 F C -1.782 174.023 175.800 0.009 0.000 1.149 574 F CA -1.705 56.330 58.000 0.059 0.000 0.930 574 F CB 0.999 39.925 39.000 -0.124 0.000 1.312 574 F HN -0.147 nan 8.300 nan 0.000 0.450 575 F N 0.562 120.306 119.950 -0.343 0.000 2.645 575 F HA 0.891 5.417 4.527 -0.002 0.000 0.310 575 F C -2.084 173.501 175.800 -0.358 0.000 1.102 575 F CA -1.602 56.039 58.000 -0.598 0.000 0.952 575 F CB 1.660 40.392 39.000 -0.446 0.000 1.326 575 F HN 0.556 nan 8.300 nan 0.000 0.456 576 I N 2.298 122.645 120.570 -0.371 0.000 2.545 576 I HA 0.595 4.764 4.170 -0.001 0.000 0.292 576 I C -1.279 174.655 176.117 -0.305 0.000 1.040 576 I CA -1.256 59.735 61.300 -0.515 0.000 1.068 576 I CB 2.373 39.909 38.000 -0.773 0.000 1.251 576 I HN 0.533 nan 8.210 nan 0.000 0.424 577 V N 5.246 125.108 119.914 -0.087 0.000 2.444 577 V HA 0.472 4.591 4.120 -0.001 0.000 0.294 577 V C -0.596 175.543 176.094 0.076 0.000 1.022 577 V CA -0.716 61.623 62.300 0.065 0.000 0.850 577 V CB 1.665 33.591 31.823 0.173 0.000 0.992 577 V HN 0.615 nan 8.190 nan 0.000 0.426 578 N N 3.817 122.617 118.700 0.167 0.000 2.342 578 N HA 0.630 5.369 4.740 -0.001 0.000 0.293 578 N C -1.173 174.461 175.510 0.207 0.000 1.026 578 N CA -0.526 52.664 53.050 0.234 0.000 0.857 578 N CB 2.348 41.058 38.487 0.371 0.000 1.256 578 N HN 0.393 nan 8.380 nan 0.000 0.484 579 L N 2.189 123.490 121.223 0.130 0.000 2.265 579 L HA 0.497 4.837 4.340 -0.001 0.000 0.289 579 L C -0.087 176.897 176.870 0.191 0.000 1.033 579 L CA -0.754 54.165 54.840 0.132 0.000 0.814 579 L CB 1.050 43.109 42.059 0.001 0.000 1.203 579 L HN 0.321 nan 8.230 nan 0.000 0.423 580 V N -0.172 119.902 119.914 0.266 0.000 3.078 580 V HA 0.460 4.579 4.120 -0.001 0.000 0.311 580 V C 0.340 176.692 176.094 0.430 0.000 1.138 580 V CA -0.746 61.721 62.300 0.279 0.000 1.007 580 V CB 1.720 33.703 31.823 0.266 0.000 1.045 580 V HN 0.493 nan 8.190 nan 0.000 0.432 581 Y N 1.564 121.964 120.300 0.165 0.000 2.395 581 Y HA 0.198 4.747 4.550 -0.002 0.000 0.293 581 Y C 0.923 176.982 175.900 0.265 0.000 1.123 581 Y CA 0.695 58.889 58.100 0.158 0.000 1.227 581 Y CB -0.220 38.294 38.460 0.090 0.000 1.012 581 Y HN 1.077 nan 8.280 nan 0.000 0.552 582 D N -2.934 117.731 120.400 0.442 0.000 2.643 582 D HA 0.220 4.860 4.640 -0.001 0.000 0.283 582 D C -0.688 175.657 176.300 0.076 0.000 1.242 582 D CA -0.549 53.652 54.000 0.335 0.000 0.863 582 D CB 0.393 41.391 40.800 0.329 0.000 1.382 582 D HN -0.116 nan 8.370 nan 0.000 0.444 583 L N 0.359 121.445 121.223 -0.228 0.000 2.848 583 L HA 0.193 4.532 4.340 -0.001 0.000 0.240 583 L C 0.219 176.994 176.870 -0.158 0.000 1.232 583 L CA -0.461 54.187 54.840 -0.320 0.000 1.031 583 L CB -0.507 41.185 42.059 -0.611 0.000 1.338 583 L HN 0.287 nan 8.230 nan 0.000 0.509 584 H N -0.909 118.146 119.070 -0.026 0.000 2.897 584 H HA -0.128 4.427 4.556 -0.001 0.000 0.347 584 H C 0.645 176.008 175.328 0.059 0.000 1.068 584 H CA 0.574 56.636 56.048 0.024 0.000 1.426 584 H CB 1.152 30.922 29.762 0.015 0.000 1.410 584 H HN 0.171 nan 8.280 nan 0.000 0.597 585 Y N 2.574 122.917 120.300 0.073 0.000 2.165 585 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 585 Y C 1.001 176.884 175.900 -0.029 0.000 1.155 585 Y CA 1.886 59.979 58.100 -0.010 0.000 1.164 585 Y CB 0.192 38.615 38.460 -0.062 0.000 0.978 585 Y HN 0.528 nan 8.280 nan 0.000 0.513 586 D N 0.477 120.818 120.400 -0.099 0.000 2.930 586 D HA 0.129 4.769 4.640 -0.001 0.000 0.304 586 D C -0.793 175.437 176.300 -0.116 0.000 1.298 586 D CA -0.039 53.833 54.000 -0.214 0.000 0.949 586 D CB -0.085 40.635 40.800 -0.134 0.000 1.013 586 D HN 0.124 nan 8.370 nan 0.000 0.510 587 S N 1.077 116.734 115.700 -0.073 0.000 2.549 587 S HA 0.015 4.484 4.470 -0.001 0.000 0.286 587 S C 1.471 175.955 174.600 -0.194 0.000 1.314 587 S CA -0.265 57.899 58.200 -0.060 0.000 1.062 587 S CB 0.572 63.784 63.200 0.020 0.000 0.865 587 S HN 0.180 nan 8.310 nan 0.000 0.498 588 K N 2.961 123.237 120.400 -0.208 0.000 2.288 588 K HA 0.122 4.442 4.320 -0.001 0.000 0.201 588 K C -0.053 176.343 176.600 -0.339 0.000 1.048 588 K CA 0.731 56.858 56.287 -0.267 0.000 0.956 588 K CB -0.268 32.110 32.500 -0.203 0.000 0.746 588 K HN 0.517 nan 8.250 nan 0.000 0.461 589 N N 0.761 119.267 118.700 -0.323 0.000 2.573 589 N HA 0.156 4.896 4.740 -0.001 0.000 0.262 589 N C -1.355 173.884 175.510 -0.451 0.000 1.029 589 N CA -0.223 52.529 53.050 -0.496 0.000 0.882 589 N CB 2.306 40.335 38.487 -0.764 0.000 1.204 589 N HN -0.293 nan 8.380 nan 0.000 0.519 590 V N 1.815 121.499 119.914 -0.383 0.000 2.326 590 V HA 0.326 4.445 4.120 -0.001 0.000 0.281 590 V C 1.255 177.307 176.094 -0.071 0.000 1.015 590 V CA -0.501 61.693 62.300 -0.177 0.000 0.823 590 V CB 1.065 32.785 31.823 -0.171 0.000 1.009 590 V HN 0.686 nan 8.190 nan 0.000 0.436 591 A N 4.946 127.782 122.820 0.027 0.000 1.930 591 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 591 A C 0.605 178.381 177.584 0.320 0.000 1.175 591 A CA 1.366 53.532 52.037 0.215 0.000 0.627 591 A CB 0.032 19.234 19.000 0.338 0.000 0.815 591 A HN 0.670 nan 8.150 nan 0.000 0.443 592 L N -1.370 119.920 121.223 0.112 0.000 2.516 592 L HA 0.504 4.843 4.340 -0.001 0.000 0.267 592 L C -1.354 175.537 176.870 0.035 0.000 0.957 592 L CA -0.603 54.190 54.840 -0.079 0.000 0.860 592 L CB 1.793 43.610 42.059 -0.404 0.000 1.265 592 L HN 0.316 nan 8.230 nan 0.000 0.403 593 H N 4.768 123.811 119.070 -0.045 0.000 2.623 593 H HA 0.474 5.030 4.556 -0.001 0.000 0.299 593 H C -1.824 173.467 175.328 -0.062 0.000 1.052 593 H CA -0.353 55.719 56.048 0.039 0.000 1.231 593 H CB 0.787 30.679 29.762 0.216 0.000 1.389 593 H HN 0.514 nan 8.280 nan 0.000 0.469 594 F N 5.915 125.595 119.950 -0.449 0.000 2.361 594 F HA 0.358 4.885 4.527 0.000 0.000 0.364 594 F C -0.950 174.482 175.800 -0.613 0.000 1.117 594 F CA -0.710 57.016 58.000 -0.457 0.000 1.071 594 F CB 0.536 39.354 39.000 -0.304 0.000 1.188 594 F HN 0.517 nan 8.300 nan 0.000 0.464 595 N N 5.863 123.922 118.700 -1.068 0.000 2.483 595 N HA 0.355 5.094 4.740 -0.001 0.000 0.267 595 N C -1.887 173.091 175.510 -0.888 0.000 0.998 595 N CA -0.229 52.288 53.050 -0.888 0.000 0.918 595 N CB 1.819 39.897 38.487 -0.682 0.000 1.215 595 N HN 0.348 nan 8.380 nan 0.000 0.500 596 V N 2.011 121.348 119.914 -0.961 0.000 2.357 596 V HA 0.678 4.797 4.120 -0.001 0.000 0.284 596 V C 0.740 176.549 176.094 -0.473 0.000 1.018 596 V CA -0.805 60.931 62.300 -0.940 0.000 0.841 596 V CB 1.303 32.095 31.823 -1.719 0.000 0.991 596 V HN 0.670 nan 8.190 nan 0.000 0.437 597 G N 3.702 112.371 108.800 -0.219 0.000 2.470 597 G HA2 0.687 4.647 3.960 -0.001 0.000 0.320 597 G HA3 0.687 4.647 3.960 -0.001 0.000 0.320 597 G C -1.239 173.639 174.900 -0.036 0.000 1.245 597 G CA -0.394 44.701 45.100 -0.008 0.000 0.935 597 G HN 0.393 nan 8.290 nan 0.000 0.476 598 F N 1.402 121.410 119.950 0.097 0.000 2.420 598 F HA 0.361 4.888 4.527 -0.000 0.000 0.342 598 F C 1.679 177.455 175.800 -0.041 0.000 1.113 598 F CA -0.503 57.509 58.000 0.020 0.000 1.059 598 F CB 2.454 41.532 39.000 0.130 0.000 1.128 598 F HN 0.542 nan 8.300 nan 0.000 0.475 599 T N -2.533 112.028 114.554 0.011 0.000 3.015 599 T HA 0.228 4.578 4.350 -0.001 0.000 0.250 599 T C 0.528 175.246 174.700 0.029 0.000 1.057 599 T CA 0.562 62.664 62.100 0.004 0.000 1.066 599 T CB -0.056 68.770 68.868 -0.068 0.000 0.959 599 T HN 0.503 nan 8.240 nan 0.000 0.488 600 S N 0.146 115.872 115.700 0.042 0.000 2.819 600 S HA 0.458 4.927 4.470 -0.001 0.000 0.299 600 S C -0.323 174.375 174.600 0.163 0.000 1.192 600 S CA -0.633 57.608 58.200 0.068 0.000 0.847 600 S CB 1.063 64.276 63.200 0.022 0.000 1.224 600 S HN -0.090 nan 8.310 nan 0.000 0.537 601 D N 1.230 121.715 120.400 0.142 0.000 2.182 601 D HA 0.033 4.673 4.640 -0.001 0.000 0.201 601 D C 0.956 177.465 176.300 0.348 0.000 0.986 601 D CA 1.627 55.747 54.000 0.199 0.000 0.847 601 D CB -0.196 40.682 40.800 0.130 0.000 0.942 601 D HN 0.466 nan 8.370 nan 0.000 0.467 602 S N -1.099 114.752 115.700 0.253 0.000 2.900 602 S HA 0.170 4.639 4.470 -0.001 0.000 0.253 602 S C 0.355 175.023 174.600 0.112 0.000 1.029 602 S CA -0.445 57.934 58.200 0.299 0.000 1.096 602 S CB 1.562 64.884 63.200 0.204 0.000 1.067 602 S HN -0.045 nan 8.310 nan 0.000 0.610 603 K N 0.765 120.994 120.400 -0.284 0.000 2.482 603 K HA 0.815 5.134 4.320 -0.001 0.000 0.257 603 K C 0.080 175.954 176.600 -1.211 0.000 0.969 603 K CA -0.438 55.426 56.287 -0.705 0.000 0.842 603 K CB 2.114 34.450 32.500 -0.273 0.000 1.359 603 K HN 0.256 nan 8.250 nan 0.000 0.441 604 G N 0.212 108.273 108.800 -1.230 0.000 2.452 604 G HA2 0.089 4.048 3.960 -0.001 0.000 0.224 604 G HA3 0.089 4.048 3.960 -0.001 0.000 0.224 604 G C -1.805 172.935 174.900 -0.266 0.000 1.208 604 G CA -0.535 44.118 45.100 -0.743 0.000 0.946 604 G HN 0.548 nan 8.290 nan 0.000 0.481 605 H N -0.010 118.964 119.070 -0.160 0.000 2.538 605 H HA 0.721 5.277 4.556 0.000 0.000 0.353 605 H C -1.086 174.208 175.328 -0.057 0.000 1.109 605 H CA -0.442 55.564 56.048 -0.070 0.000 1.192 605 H CB 1.426 31.120 29.762 -0.113 0.000 1.555 605 H HN 0.373 nan 8.280 nan 0.000 0.518 606 I N 3.566 123.857 120.570 -0.465 0.000 2.466 606 I HA 0.493 4.663 4.170 -0.001 0.000 0.289 606 I C -0.619 175.129 176.117 -0.614 0.000 1.026 606 I CA -0.703 60.281 61.300 -0.527 0.000 1.078 606 I CB 1.825 39.575 38.000 -0.417 0.000 1.249 606 I HN 0.554 nan 8.210 nan 0.000 0.429 607 A N 5.038 127.537 122.820 -0.534 0.000 2.475 607 A HA 0.804 5.123 4.320 -0.001 0.000 0.301 607 A C -1.280 176.136 177.584 -0.280 0.000 1.059 607 A CA -0.416 51.429 52.037 -0.320 0.000 0.710 607 A CB 1.667 20.585 19.000 -0.137 0.000 1.288 607 A HN 0.744 nan 8.150 nan 0.000 0.408 608 C N 1.513 120.746 119.300 -0.112 0.000 2.493 608 C HA 0.923 5.383 4.460 -0.001 0.000 0.326 608 C C 0.170 175.155 174.990 -0.007 0.000 1.200 608 C CA -0.470 58.461 59.018 -0.145 0.000 1.739 608 C CB 1.399 29.029 27.740 -0.182 0.000 2.300 608 C HN 0.951 nan 8.230 nan 0.000 0.500 609 N N 0.028 118.697 118.700 -0.052 0.000 3.020 609 N HA 0.800 5.540 4.740 -0.001 0.000 0.248 609 N C -1.601 174.146 175.510 0.395 0.000 1.480 609 N CA -0.194 53.037 53.050 0.302 0.000 0.874 609 N CB 2.027 40.692 38.487 0.297 0.000 1.433 609 N HN 0.938 nan 8.380 nan 0.000 0.530 610 A N 0.534 123.713 122.820 0.598 0.000 2.539 610 A HA 0.764 5.084 4.320 -0.001 0.000 0.296 610 A C -1.216 176.451 177.584 0.138 0.000 1.073 610 A CA -0.599 51.682 52.037 0.407 0.000 0.700 610 A CB 1.591 20.880 19.000 0.482 0.000 1.296 610 A HN 0.570 nan 8.150 nan 0.000 0.405 611 R N 1.510 121.804 120.500 -0.343 0.000 2.480 611 R HA 0.673 5.013 4.340 -0.001 0.000 0.306 611 R C -1.451 174.592 176.300 -0.427 0.000 0.958 611 R CA -0.372 55.291 56.100 -0.729 0.000 0.861 611 R CB 1.144 30.460 30.300 -1.640 0.000 1.171 611 R HN 0.808 nan 8.270 nan 0.000 0.445 612 M N 3.857 123.280 119.600 -0.294 0.000 2.125 612 M HA 0.192 4.672 4.480 -0.001 0.000 0.321 612 M C 0.020 176.205 176.300 -0.191 0.000 0.983 612 M CA -0.682 54.496 55.300 -0.203 0.000 0.934 612 M CB 1.722 34.263 32.600 -0.097 0.000 1.542 612 M HN 0.703 nan 8.290 nan 0.000 0.424 613 N N 2.493 121.079 118.700 -0.190 0.000 2.708 613 N HA -0.213 4.526 4.740 -0.001 0.000 0.251 613 N C 0.635 176.043 175.510 -0.170 0.000 1.017 613 N CA 1.764 54.725 53.050 -0.148 0.000 0.742 613 N CB -0.697 37.738 38.487 -0.087 0.000 0.943 613 N HN 1.144 nan 8.380 nan 0.000 0.539 614 G N -2.871 105.777 108.800 -0.254 0.000 2.217 614 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.246 614 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.246 614 G C 0.183 174.929 174.900 -0.258 0.000 0.990 614 G CA 0.423 45.368 45.100 -0.259 0.000 0.627 614 G HN 0.697 nan 8.290 nan 0.000 0.522 615 T N 1.054 115.474 114.554 -0.222 0.000 2.733 615 T HA 0.474 4.824 4.350 -0.001 0.000 0.294 615 T C -0.008 174.605 174.700 -0.144 0.000 0.956 615 T CA -0.301 61.725 62.100 -0.124 0.000 0.987 615 T CB 0.809 69.647 68.868 -0.051 0.000 0.920 615 T HN 0.302 nan 8.240 nan 0.000 0.470 616 W N 1.965 123.243 121.300 -0.037 0.000 2.202 616 W HA 0.499 5.158 4.660 -0.002 0.000 0.332 616 W C 1.163 177.687 176.519 0.008 0.000 1.263 616 W CA -0.386 56.943 57.345 -0.026 0.000 1.223 616 W CB 0.576 30.006 29.460 -0.050 0.000 1.128 616 W HN 0.852 nan 8.180 nan 0.000 0.573 617 G N 0.667 109.679 108.800 0.352 0.000 2.543 617 G HA2 0.374 4.334 3.960 -0.001 0.000 0.290 617 G HA3 0.374 4.334 3.960 -0.001 0.000 0.290 617 G C -0.791 174.239 174.900 0.216 0.000 1.310 617 G CA -0.837 44.404 45.100 0.236 0.000 1.025 617 G HN 0.389 nan 8.290 nan 0.000 0.502 618 S N 0.093 115.886 115.700 0.155 0.000 2.523 618 S HA 0.197 4.666 4.470 -0.001 0.000 0.275 618 S C 0.144 174.829 174.600 0.142 0.000 1.281 618 S CA -0.371 57.898 58.200 0.116 0.000 1.050 618 S CB 1.186 64.435 63.200 0.082 0.000 0.937 618 S HN 0.552 nan 8.310 nan 0.000 0.492 619 E N 1.580 121.843 120.200 0.104 0.000 2.442 619 E HA 0.024 4.373 4.350 -0.001 0.000 0.262 619 E C -0.432 176.241 176.600 0.121 0.000 1.004 619 E CA 0.179 56.644 56.400 0.109 0.000 0.928 619 E CB 0.314 30.054 29.700 0.066 0.000 0.937 619 E HN 0.353 nan 8.360 nan 0.000 0.446 620 I N 3.299 123.957 120.570 0.148 0.000 2.328 620 I HA 0.102 4.271 4.170 -0.001 0.000 0.287 620 I C 0.245 176.390 176.117 0.047 0.000 1.012 620 I CA -0.382 60.996 61.300 0.129 0.000 1.195 620 I CB 0.685 38.822 38.000 0.227 0.000 1.350 620 I HN 0.328 nan 8.210 nan 0.000 0.464 621 T N 5.690 120.248 114.554 0.006 0.000 2.901 621 T HA 0.297 4.646 4.350 -0.001 0.000 0.301 621 T C 0.470 175.125 174.700 -0.075 0.000 1.012 621 T CA -0.239 61.803 62.100 -0.097 0.000 1.135 621 T CB 1.234 70.068 68.868 -0.057 0.000 0.936 621 T HN 0.252 nan 8.240 nan 0.000 0.539 622 V N 4.138 123.971 119.914 -0.135 0.000 2.364 622 V HA 0.119 4.238 4.120 -0.001 0.000 0.272 622 V C 1.270 177.322 176.094 -0.069 0.000 1.036 622 V CA -0.208 62.050 62.300 -0.069 0.000 0.880 622 V CB 1.143 32.934 31.823 -0.053 0.000 0.991 622 V HN 1.053 nan 8.190 nan 0.000 0.460 623 S N 2.892 118.575 115.700 -0.028 0.000 2.356 623 S HA -0.125 4.344 4.470 -0.001 0.000 0.223 623 S C 0.801 175.407 174.600 0.009 0.000 1.032 623 S CA 0.880 59.073 58.200 -0.011 0.000 1.005 623 S CB -0.160 63.039 63.200 -0.001 0.000 0.867 623 S HN 0.923 nan 8.310 nan 0.000 0.449 624 D N -0.069 120.332 120.400 0.003 0.000 2.372 624 D HA 0.208 4.848 4.640 -0.001 0.000 0.243 624 D C -1.071 175.255 176.300 0.044 0.000 1.121 624 D CA -0.088 53.919 54.000 0.013 0.000 0.898 624 D CB 0.284 41.066 40.800 -0.030 0.000 1.202 624 D HN 0.100 nan 8.370 nan 0.000 0.428 625 F N 4.180 124.078 119.950 -0.087 0.000 2.443 625 F HA 0.358 4.885 4.527 -0.000 0.000 0.369 625 F C -1.701 174.026 175.800 -0.123 0.000 1.090 625 F CA -1.868 56.073 58.000 -0.097 0.000 1.129 625 F CB 1.790 40.745 39.000 -0.076 0.000 1.367 625 F HN 0.283 nan 8.300 nan 0.000 0.465 626 P HA 0.069 nan 4.420 nan 0.000 0.257 626 P C -0.489 176.442 177.300 -0.614 0.000 1.281 626 P CA 0.454 63.249 63.100 -0.508 0.000 0.826 626 P CB -0.094 31.232 31.700 -0.624 0.000 1.237 627 F N 0.206 119.963 119.950 -0.323 0.000 2.440 627 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 627 F C 0.807 176.809 175.800 0.338 0.000 1.070 627 F CA -0.656 57.320 58.000 -0.040 0.000 1.011 627 F CB 1.300 40.188 39.000 -0.186 0.000 1.226 627 F HN -0.265 nan 8.300 nan 0.000 0.491 628 Q N 1.650 121.830 119.800 0.634 0.000 2.268 628 Q HA 0.358 4.697 4.340 -0.001 0.000 0.266 628 Q C -1.053 175.205 176.000 0.429 0.000 1.006 628 Q CA -0.889 55.228 55.803 0.524 0.000 0.824 628 Q CB 1.630 30.558 28.738 0.317 0.000 1.306 628 Q HN 0.649 nan 8.270 nan 0.000 0.424 629 R N 1.097 121.778 120.500 0.302 0.000 2.585 629 R HA 0.162 4.502 4.340 -0.001 0.000 0.275 629 R C 0.879 177.233 176.300 0.090 0.000 1.018 629 R CA 1.553 57.684 56.100 0.051 0.000 1.072 629 R CB 0.185 30.433 30.300 -0.087 0.000 0.953 629 R HN 1.011 nan 8.270 nan 0.000 0.419 630 G N 1.875 110.717 108.800 0.069 0.000 2.162 630 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 630 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 630 G C 0.018 174.967 174.900 0.082 0.000 0.976 630 G CA 0.498 45.635 45.100 0.061 0.000 0.655 630 G HN 0.545 nan 8.290 nan 0.000 0.533 631 K N 0.873 121.353 120.400 0.134 0.000 2.376 631 K HA 0.586 4.905 4.320 -0.001 0.000 0.257 631 K C -2.687 174.009 176.600 0.160 0.000 0.939 631 K CA -2.368 54.001 56.287 0.138 0.000 0.809 631 K CB 2.169 34.771 32.500 0.170 0.000 1.121 631 K HN -0.041 nan 8.250 nan 0.000 0.425 632 P HA 0.058 nan 4.420 nan 0.000 0.268 632 P C -1.066 176.294 177.300 0.100 0.000 1.205 632 P CA -0.033 63.058 63.100 -0.015 0.000 0.771 632 P CB 0.185 31.845 31.700 -0.066 0.000 0.858 633 F N -1.167 118.843 119.950 0.099 0.000 2.579 633 F HA 0.786 5.312 4.527 -0.001 0.000 0.324 633 F C -0.549 175.304 175.800 0.088 0.000 1.058 633 F CA -0.963 57.120 58.000 0.140 0.000 0.944 633 F CB 0.914 40.125 39.000 0.350 0.000 1.245 633 F HN 0.003 nan 8.300 nan 0.000 0.477 634 T N 3.831 118.573 114.554 0.313 0.000 2.833 634 T HA 0.482 4.832 4.350 -0.001 0.000 0.297 634 T C -1.195 173.686 174.700 0.302 0.000 1.015 634 T CA -0.305 61.925 62.100 0.218 0.000 0.963 634 T CB 1.002 69.927 68.868 0.096 0.000 0.955 634 T HN 0.734 nan 8.240 nan 0.000 0.449 635 L N 4.067 125.513 121.223 0.371 0.000 2.264 635 L HA 0.549 4.889 4.340 -0.001 0.000 0.289 635 L C -0.425 176.499 176.870 0.090 0.000 1.044 635 L CA 0.043 55.019 54.840 0.227 0.000 0.807 635 L CB 1.077 43.301 42.059 0.275 0.000 1.192 635 L HN 0.572 nan 8.230 nan 0.000 0.425 636 Q N 5.247 125.059 119.800 0.020 0.000 2.337 636 Q HA 0.618 4.958 4.340 -0.001 0.000 0.266 636 Q C -1.290 174.695 176.000 -0.025 0.000 1.023 636 Q CA -0.448 55.363 55.803 0.013 0.000 0.829 636 Q CB 2.672 31.430 28.738 0.032 0.000 1.306 636 Q HN 0.642 nan 8.270 nan 0.000 0.449 637 I N 3.353 123.922 120.570 -0.002 0.000 2.382 637 I HA 0.278 4.448 4.170 -0.001 0.000 0.285 637 I C -1.121 175.067 176.117 0.118 0.000 1.007 637 I CA -0.886 60.424 61.300 0.017 0.000 1.142 637 I CB 1.153 39.111 38.000 -0.070 0.000 1.289 637 I HN 0.312 nan 8.210 nan 0.000 0.453 638 L N 6.333 127.652 121.223 0.161 0.000 2.295 638 L HA 0.478 4.818 4.340 -0.001 0.000 0.285 638 L C 0.077 177.121 176.870 0.289 0.000 1.035 638 L CA 0.288 55.237 54.840 0.182 0.000 0.806 638 L CB 1.651 43.781 42.059 0.118 0.000 1.214 638 L HN 0.475 nan 8.230 nan 0.000 0.426 639 T N 5.893 120.618 114.554 0.285 0.000 2.737 639 T HA 0.434 4.784 4.350 -0.001 0.000 0.296 639 T C 0.417 175.222 174.700 0.175 0.000 0.922 639 T CA -0.255 62.021 62.100 0.292 0.000 1.079 639 T CB 0.154 69.168 68.868 0.243 0.000 0.892 639 T HN 0.574 nan 8.240 nan 0.000 0.514 640 R N 1.730 122.300 120.500 0.117 0.000 2.893 640 R HA 0.394 4.733 4.340 -0.001 0.000 0.223 640 R C 1.211 177.531 176.300 0.032 0.000 1.433 640 R CA -0.978 55.142 56.100 0.032 0.000 1.063 640 R CB 0.501 30.781 30.300 -0.033 0.000 1.758 640 R HN 0.390 nan 8.270 nan 0.000 0.524 641 E N 0.541 120.728 120.200 -0.022 0.000 2.072 641 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 641 E C 1.135 177.721 176.600 -0.023 0.000 0.985 641 E CA 1.697 58.102 56.400 0.009 0.000 0.801 641 E CB 0.099 29.793 29.700 -0.011 0.000 0.750 641 E HN 0.611 nan 8.360 nan 0.000 0.452 642 A N 0.829 123.485 122.820 -0.273 0.000 2.551 642 A HA 0.129 4.449 4.320 -0.001 0.000 0.252 642 A C -0.215 176.701 177.584 -1.114 0.000 1.199 642 A CA 0.130 51.892 52.037 -0.458 0.000 0.972 642 A CB 0.377 19.241 19.000 -0.226 0.000 1.153 642 A HN 0.222 nan 8.150 nan 0.000 0.559 643 D N -1.937 117.687 120.400 -1.294 0.000 2.639 643 D HA 0.461 5.100 4.640 -0.001 0.000 0.271 643 D C -1.219 174.694 176.300 -0.646 0.000 1.254 643 D CA -0.625 52.728 54.000 -1.077 0.000 0.810 643 D CB 0.205 40.756 40.800 -0.415 0.000 1.351 643 D HN -0.142 nan 8.370 nan 0.000 0.427 644 F N 0.174 120.115 119.950 -0.015 0.000 2.404 644 F HA 0.404 4.931 4.527 -0.000 0.000 0.339 644 F C 0.952 176.803 175.800 0.085 0.000 1.105 644 F CA -0.517 57.583 58.000 0.166 0.000 1.087 644 F CB 1.656 40.820 39.000 0.273 0.000 1.143 644 F HN 0.200 nan 8.300 nan 0.000 0.491 645 Q N 2.411 122.363 119.800 0.253 0.000 2.293 645 Q HA 0.593 4.933 4.340 -0.001 0.000 0.261 645 Q C -1.563 174.499 176.000 0.103 0.000 0.960 645 Q CA -0.647 55.241 55.803 0.141 0.000 0.882 645 Q CB 1.772 30.559 28.738 0.081 0.000 1.275 645 Q HN 0.553 nan 8.270 nan 0.000 0.445 646 V N 5.391 125.332 119.914 0.045 0.000 2.435 646 V HA 0.454 4.573 4.120 -0.001 0.000 0.290 646 V C -0.661 175.399 176.094 -0.056 0.000 1.030 646 V CA -0.657 61.605 62.300 -0.062 0.000 0.881 646 V CB 1.333 33.055 31.823 -0.168 0.000 0.983 646 V HN 0.648 nan 8.190 nan 0.000 0.445 647 L N 5.390 126.572 121.223 -0.069 0.000 2.386 647 L HA 0.700 5.040 4.340 -0.001 0.000 0.271 647 L C -0.489 176.341 176.870 -0.068 0.000 0.993 647 L CA -0.485 54.324 54.840 -0.052 0.000 0.819 647 L CB 2.112 44.161 42.059 -0.017 0.000 1.294 647 L HN 0.341 nan 8.230 nan 0.000 0.414 648 V N 1.616 121.473 119.914 -0.095 0.000 2.448 648 V HA 0.382 4.502 4.120 -0.001 0.000 0.295 648 V C -0.507 175.541 176.094 -0.077 0.000 1.025 648 V CA -0.576 61.655 62.300 -0.115 0.000 0.859 648 V CB 1.461 33.068 31.823 -0.360 0.000 0.988 648 V HN 0.851 nan 8.190 nan 0.000 0.431 649 D N 3.568 123.968 120.400 -0.000 0.000 2.837 649 D HA -0.211 4.429 4.640 -0.001 0.000 0.230 649 D C 0.960 177.259 176.300 -0.000 0.000 1.152 649 D CA 1.234 55.242 54.000 0.013 0.000 0.736 649 D CB -0.822 39.977 40.800 -0.001 0.000 1.084 649 D HN 0.965 nan 8.370 nan 0.000 0.429 650 K N -2.603 117.798 120.400 0.001 0.000 3.472 650 K HA -0.248 4.072 4.320 -0.001 0.000 0.315 650 K C 0.076 176.670 176.600 -0.009 0.000 1.320 650 K CA 1.129 57.416 56.287 0.001 0.000 0.962 650 K CB -0.691 31.814 32.500 0.009 0.000 1.251 650 K HN 0.353 nan 8.250 nan 0.000 0.443 651 Q N 0.600 120.385 119.800 -0.024 0.000 2.267 651 Q HA 0.245 4.585 4.340 -0.001 0.000 0.255 651 Q C -2.475 173.504 176.000 -0.035 0.000 0.923 651 Q CA -2.033 53.752 55.803 -0.029 0.000 0.925 651 Q CB 0.992 29.705 28.738 -0.041 0.000 1.195 651 Q HN -0.031 nan 8.270 nan 0.000 0.417 652 P HA -0.054 nan 4.420 nan 0.000 0.265 652 P C 0.124 177.407 177.300 -0.028 0.000 1.193 652 P CA 0.049 63.138 63.100 -0.018 0.000 0.765 652 P CB 0.591 32.288 31.700 -0.004 0.000 0.823 653 L N 3.059 124.264 121.223 -0.030 0.000 2.356 653 L HA 0.374 4.713 4.340 -0.001 0.000 0.193 653 L C 0.634 177.512 176.870 0.013 0.000 1.087 653 L CA 1.770 56.594 54.840 -0.028 0.000 0.817 653 L CB -0.079 41.955 42.059 -0.043 0.000 1.035 653 L HN 0.401 nan 8.230 nan 0.000 0.482 654 T N -1.055 113.520 114.554 0.035 0.000 2.769 654 T HA 0.459 4.808 4.350 -0.001 0.000 0.306 654 T C -1.926 172.833 174.700 0.098 0.000 1.400 654 T CA -0.571 61.574 62.100 0.076 0.000 1.007 654 T CB 1.290 70.229 68.868 0.118 0.000 1.392 654 T HN 0.431 nan 8.240 nan 0.000 0.500 655 Q N 1.303 121.181 119.800 0.130 0.000 2.387 655 Q HA 0.787 5.127 4.340 -0.001 0.000 0.273 655 Q C -1.804 174.360 176.000 0.274 0.000 1.089 655 Q CA -0.960 54.936 55.803 0.155 0.000 0.824 655 Q CB 2.343 31.123 28.738 0.069 0.000 1.367 655 Q HN 0.522 nan 8.270 nan 0.000 0.443 656 F N 1.763 121.785 119.950 0.120 0.000 2.730 656 F HA 0.255 4.781 4.527 -0.001 0.000 0.335 656 F C -1.042 174.821 175.800 0.105 0.000 1.212 656 F CA -0.577 57.522 58.000 0.165 0.000 1.016 656 F CB 1.874 41.042 39.000 0.281 0.000 1.290 656 F HN 0.536 nan 8.300 nan 0.000 0.495 657 Q N 3.813 123.395 119.800 -0.363 0.000 2.395 657 Q HA 0.029 4.368 4.340 -0.001 0.000 0.271 657 Q C -0.902 174.939 176.000 -0.266 0.000 1.026 657 Q CA 0.264 55.845 55.803 -0.370 0.000 0.900 657 Q CB 0.298 28.850 28.738 -0.309 0.000 1.266 657 Q HN 0.474 nan 8.270 nan 0.000 0.430 658 Y N 1.640 121.839 120.300 -0.169 0.000 2.544 658 Y HA -0.007 4.544 4.550 0.001 0.000 0.330 658 Y C 1.332 177.197 175.900 -0.059 0.000 1.136 658 Y CA 0.032 58.074 58.100 -0.096 0.000 1.417 658 Y CB 0.147 38.526 38.460 -0.135 0.000 1.229 658 Y HN 0.515 nan 8.280 nan 0.000 0.532 659 R N 1.603 122.221 120.500 0.196 0.000 2.087 659 R HA 0.248 4.587 4.340 -0.001 0.000 0.213 659 R C -0.080 176.290 176.300 0.116 0.000 1.137 659 R CA 0.276 56.446 56.100 0.117 0.000 1.022 659 R CB -0.131 30.252 30.300 0.137 0.000 0.920 659 R HN 0.537 nan 8.270 nan 0.000 0.451 660 L N 2.215 123.525 121.223 0.145 0.000 2.319 660 L HA 0.182 4.522 4.340 -0.001 0.000 0.280 660 L C 0.689 177.617 176.870 0.096 0.000 1.099 660 L CA -0.185 54.723 54.840 0.114 0.000 0.828 660 L CB 0.975 43.081 42.059 0.078 0.000 1.150 660 L HN 0.042 nan 8.230 nan 0.000 0.442 661 K N 1.906 122.357 120.400 0.084 0.000 2.374 661 K HA 0.122 4.442 4.320 -0.001 0.000 0.196 661 K C 0.007 176.595 176.600 -0.019 0.000 1.023 661 K CA 0.309 56.606 56.287 0.016 0.000 1.103 661 K CB 0.412 32.934 32.500 0.037 0.000 0.848 661 K HN 0.567 nan 8.250 nan 0.000 0.528 662 E N 1.888 122.117 120.200 0.049 0.000 2.069 662 E HA 0.155 4.505 4.350 -0.001 0.000 0.254 662 E C 0.755 177.304 176.600 -0.085 0.000 1.088 662 E CA -0.158 56.221 56.400 -0.036 0.000 1.017 662 E CB 0.224 29.879 29.700 -0.075 0.000 1.226 662 E HN 0.025 nan 8.360 nan 0.000 0.458 663 L N 1.771 122.922 121.223 -0.119 0.000 2.083 663 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 663 L C 2.162 178.973 176.870 -0.098 0.000 1.083 663 L CA 1.163 55.927 54.840 -0.127 0.000 0.752 663 L CB -0.482 41.455 42.059 -0.203 0.000 0.899 663 L HN 0.511 nan 8.230 nan 0.000 0.433 664 D N -0.684 119.645 120.400 -0.117 0.000 2.309 664 D HA -0.220 4.420 4.640 -0.001 0.000 0.212 664 D C 1.577 177.771 176.300 -0.176 0.000 0.968 664 D CA 0.841 54.767 54.000 -0.124 0.000 0.882 664 D CB -0.116 40.620 40.800 -0.107 0.000 0.918 664 D HN 0.384 nan 8.370 nan 0.000 0.503 665 Q N 0.089 119.725 119.800 -0.273 0.000 2.319 665 Q HA 0.242 4.582 4.340 -0.001 0.000 0.202 665 Q C 0.749 176.517 176.000 -0.386 0.000 0.896 665 Q CA -0.140 55.389 55.803 -0.457 0.000 0.942 665 Q CB 0.794 29.020 28.738 -0.853 0.000 1.083 665 Q HN 0.463 nan 8.270 nan 0.000 0.510 666 I N 1.876 122.375 120.570 -0.118 0.000 2.349 666 I HA -0.003 4.167 4.170 -0.001 0.000 0.302 666 I C 1.101 177.212 176.117 -0.010 0.000 1.180 666 I CA 0.307 61.674 61.300 0.111 0.000 1.405 666 I CB 0.195 38.306 38.000 0.186 0.000 1.474 666 I HN -0.167 nan 8.210 nan 0.000 0.632 667 K N 4.232 124.597 120.400 -0.059 0.000 2.367 667 K HA 0.166 4.485 4.320 -0.001 0.000 0.194 667 K C -0.801 175.372 176.600 -0.711 0.000 1.027 667 K CA 0.426 56.489 56.287 -0.373 0.000 1.075 667 K CB 0.436 32.679 32.500 -0.428 0.000 0.845 667 K HN 0.353 nan 8.250 nan 0.000 0.529 668 Y N -0.708 119.652 120.300 0.100 0.000 2.504 668 Y HA 0.297 4.847 4.550 -0.000 0.000 0.344 668 Y C -0.572 175.416 175.900 0.147 0.000 1.023 668 Y CA -1.314 56.855 58.100 0.116 0.000 1.020 668 Y CB 1.636 40.170 38.460 0.123 0.000 1.282 668 Y HN -0.406 nan 8.280 nan 0.000 0.454 669 V N 2.670 122.770 119.914 0.310 0.000 2.435 669 V HA 0.362 4.481 4.120 -0.001 0.000 0.290 669 V C -0.726 175.601 176.094 0.388 0.000 1.030 669 V CA -0.696 61.774 62.300 0.284 0.000 0.881 669 V CB 1.394 33.333 31.823 0.193 0.000 0.983 669 V HN 0.858 nan 8.190 nan 0.000 0.445 670 H N 5.462 124.701 119.070 0.282 0.000 2.727 670 H HA 0.601 5.156 4.556 -0.001 0.000 0.330 670 H C -0.983 174.571 175.328 0.377 0.000 0.986 670 H CA -0.751 55.506 56.048 0.348 0.000 1.251 670 H CB 1.582 31.575 29.762 0.385 0.000 1.493 670 H HN 0.691 nan 8.280 nan 0.000 0.515 671 M N 7.047 126.881 119.600 0.390 0.000 2.364 671 M HA 0.405 4.885 4.480 -0.001 0.000 0.334 671 M C -1.773 174.686 176.300 0.264 0.000 1.107 671 M CA -0.721 54.704 55.300 0.208 0.000 0.988 671 M CB 0.877 33.612 32.600 0.226 0.000 1.673 671 M HN 0.552 nan 8.290 nan 0.000 0.441 672 F N 2.132 122.065 119.950 -0.028 0.000 2.711 672 F HA 0.993 5.520 4.527 -0.000 0.000 0.313 672 F C -0.301 175.377 175.800 -0.203 0.000 1.141 672 F CA -0.037 57.865 58.000 -0.163 0.000 0.941 672 F CB 0.783 39.634 39.000 -0.248 0.000 1.349 672 F HN 0.898 nan 8.300 nan 0.000 0.464 673 G N 0.277 108.915 108.800 -0.271 0.000 2.306 673 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.262 673 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.262 673 G C -1.641 172.691 174.900 -0.947 0.000 1.263 673 G CA -0.701 43.782 45.100 -1.029 0.000 1.088 673 G HN 1.174 nan 8.290 nan 0.000 0.489 674 H N 0.529 119.070 119.070 -0.881 0.000 2.680 674 H HA 0.444 4.999 4.556 -0.001 0.000 0.224 674 H C 0.338 175.446 175.328 -0.365 0.000 1.866 674 H CA 0.017 55.579 56.048 -0.810 0.000 1.302 674 H CB 0.015 29.509 29.762 -0.448 0.000 1.709 674 H HN 0.650 nan 8.280 nan 0.000 0.537 675 V N -0.459 119.348 119.914 -0.178 0.000 2.789 675 V HA 0.671 4.790 4.120 -0.001 0.000 0.311 675 V C 0.095 176.285 176.094 0.160 0.000 1.073 675 V CA -1.102 61.188 62.300 -0.016 0.000 0.921 675 V CB 1.526 33.267 31.823 -0.137 0.000 1.009 675 V HN 0.227 nan 8.190 nan 0.000 0.426 676 V N 0.868 120.841 119.914 0.098 0.000 3.158 676 V HA 0.671 4.791 4.120 -0.001 0.000 0.315 676 V C 0.120 176.196 176.094 -0.031 0.000 1.148 676 V CA -0.853 61.499 62.300 0.087 0.000 1.042 676 V CB 1.266 33.151 31.823 0.103 0.000 1.101 676 V HN 1.081 nan 8.190 nan 0.000 0.448 677 Q N -0.152 119.625 119.800 -0.039 0.000 2.453 677 Q HA -0.162 4.178 4.340 -0.001 0.000 0.294 677 Q C 0.278 176.215 176.000 -0.106 0.000 1.295 677 Q CA 0.823 56.586 55.803 -0.067 0.000 0.853 677 Q CB -1.921 26.776 28.738 -0.068 0.000 1.193 677 Q HN 1.210 nan 8.270 nan 0.000 0.461 678 T N -2.325 112.164 114.554 -0.108 0.000 2.909 678 T HA 0.535 4.884 4.350 -0.001 0.000 0.289 678 T C -0.310 174.377 174.700 -0.022 0.000 1.005 678 T CA -0.563 61.464 62.100 -0.121 0.000 1.084 678 T CB 2.261 71.038 68.868 -0.151 0.000 0.975 678 T HN 0.378 nan 8.240 nan 0.000 0.509 679 H N 1.155 120.148 119.070 -0.129 0.000 2.996 679 H HA 0.526 5.081 4.556 -0.001 0.000 0.368 679 H C -1.912 173.393 175.328 -0.040 0.000 1.185 679 H CA -0.815 55.184 56.048 -0.083 0.000 1.160 679 H CB 1.773 31.488 29.762 -0.077 0.000 1.820 679 H HN 0.511 nan 8.280 nan 0.000 0.547 680 L N 3.694 124.615 121.223 -0.502 0.000 2.386 680 L HA 0.374 4.714 4.340 -0.001 0.000 0.271 680 L C -0.489 176.181 176.870 -0.332 0.000 0.993 680 L CA -0.389 54.298 54.840 -0.255 0.000 0.819 680 L CB 2.060 44.056 42.059 -0.105 0.000 1.294 680 L HN 0.697 nan 8.230 nan 0.000 0.414 681 E N 1.124 121.267 120.200 -0.095 0.000 2.445 681 E HA 0.550 4.900 4.350 -0.001 0.000 0.279 681 E C -1.658 174.956 176.600 0.023 0.000 1.018 681 E CA -0.986 55.371 56.400 -0.073 0.000 0.816 681 E CB 2.189 31.872 29.700 -0.028 0.000 1.356 681 E HN 0.631 nan 8.360 nan 0.000 0.462 682 H N 0.012 119.097 119.070 0.024 0.000 2.690 682 H HA 0.628 5.184 4.556 -0.001 0.000 0.368 682 H C -1.365 173.985 175.328 0.036 0.000 1.150 682 H CA -0.984 55.083 56.048 0.033 0.000 1.174 682 H CB 2.328 32.106 29.762 0.028 0.000 1.684 682 H HN 0.551 nan 8.280 nan 0.000 0.538 683 Q N 1.867 121.765 119.800 0.163 0.000 2.379 683 Q HA 0.500 4.839 4.340 -0.001 0.000 0.278 683 Q C -1.884 174.194 176.000 0.131 0.000 1.068 683 Q CA -0.802 55.069 55.803 0.113 0.000 0.816 683 Q CB 2.828 31.599 28.738 0.055 0.000 1.387 683 Q HN 0.617 nan 8.270 nan 0.000 0.413 684 V N 0.000 119.980 119.914 0.110 0.000 2.409 684 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 684 V CA 0.000 62.350 62.300 0.084 0.000 1.235 684 V CB 0.000 31.868 31.823 0.076 0.000 1.184 684 V HN 0.000 nan 8.190 nan 0.000 0.556