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 2wsv_1_A 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 3.918 3.960 -0.069 0.000 0.244 386 G C 0.000 174.882 174.900 -0.030 0.000 0.946 386 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 387 G N 0.955 109.736 108.800 -0.032 0.000 2.503 387 G HA2 -0.180 3.739 3.960 -0.069 0.000 0.221 387 G HA3 -0.180 3.739 3.960 -0.069 0.000 0.221 387 G C 1.652 176.529 174.900 -0.038 0.000 1.131 387 G CA 1.966 47.042 45.100 -0.039 0.000 0.756 387 G HN 0.878 nan 8.290 nan 0.000 0.572 388 Q N -0.622 119.161 119.800 -0.029 0.000 2.472 388 Q HA 0.105 4.403 4.340 -0.069 0.000 0.208 388 Q C 1.545 177.529 176.000 -0.026 0.000 0.958 388 Q CA 0.516 56.303 55.803 -0.026 0.000 0.932 388 Q CB 0.086 28.812 28.738 -0.020 0.000 1.007 388 Q HN 0.336 nan 8.270 nan 0.000 0.508 389 Q N 0.348 120.132 119.800 -0.028 0.000 2.280 389 Q HA 0.140 4.439 4.340 -0.069 0.000 0.202 389 Q C 0.614 176.593 176.000 -0.035 0.000 0.903 389 Q CA 0.628 56.415 55.803 -0.028 0.000 0.948 389 Q CB 0.966 29.689 28.738 -0.025 0.000 1.058 389 Q HN 0.659 nan 8.270 nan 0.000 0.493 390 G N 1.825 110.601 108.800 -0.040 0.000 2.147 390 G HA2 -0.302 3.617 3.960 -0.069 0.000 0.244 390 G HA3 -0.302 3.617 3.960 -0.069 0.000 0.244 390 G C 0.049 174.914 174.900 -0.058 0.000 1.005 390 G CA -0.038 45.032 45.100 -0.049 0.000 0.713 390 G HN 0.249 nan 8.290 nan 0.000 0.515 391 R N -0.033 120.433 120.500 -0.057 0.000 2.310 391 R HA 0.529 4.827 4.340 -0.069 0.000 0.316 391 R C -0.044 176.210 176.300 -0.077 0.000 1.004 391 R CA -0.584 55.476 56.100 -0.067 0.000 0.900 391 R CB 0.731 30.998 30.300 -0.055 0.000 1.152 391 R HN 0.285 nan 8.270 nan 0.000 0.513 392 I N 5.565 126.075 120.570 -0.100 0.000 2.502 392 I HA 0.228 4.356 4.170 -0.069 0.000 0.276 392 I C -1.631 174.383 176.117 -0.173 0.000 1.057 392 I CA -2.062 59.173 61.300 -0.109 0.000 1.163 392 I CB 1.692 39.635 38.000 -0.095 0.000 1.288 392 I HN 0.294 nan 8.210 nan 0.000 0.479 393 P HA 0.006 nan 4.420 nan 0.000 0.217 393 P C 0.875 177.712 177.300 -0.771 0.000 1.154 393 P CA 1.500 64.292 63.100 -0.514 0.000 0.841 393 P CB 0.358 31.753 31.700 -0.508 0.000 0.788 394 F N -2.052 117.828 119.950 -0.116 0.000 2.754 394 F HA 0.187 4.672 4.527 -0.069 0.000 0.316 394 F C 0.650 176.329 175.800 -0.201 0.000 0.959 394 F CA 0.046 57.948 58.000 -0.163 0.000 1.148 394 F CB 0.421 39.232 39.000 -0.316 0.000 0.951 394 F HN -0.428 nan 8.300 nan 0.000 0.625 395 V N 2.700 122.590 119.914 -0.039 0.000 2.443 395 V HA 0.439 4.517 4.120 -0.069 0.000 0.293 395 V C -1.283 174.793 176.094 -0.029 0.000 1.021 395 V CA -0.669 61.603 62.300 -0.046 0.000 0.848 395 V CB 2.057 33.823 31.823 -0.094 0.000 0.998 395 V HN -0.017 nan 8.190 nan 0.000 0.424 396 L N 8.940 130.155 121.223 -0.012 0.000 2.301 396 L HA 0.698 4.996 4.340 -0.069 0.000 0.278 396 L C -2.598 174.267 176.870 -0.008 0.000 1.022 396 L CA -1.846 52.981 54.840 -0.022 0.000 0.854 396 L CB 1.523 43.562 42.059 -0.033 0.000 1.226 396 L HN 0.354 nan 8.230 nan 0.000 0.429 397 P HA 0.255 nan 4.420 nan 0.000 0.271 397 P C -0.815 176.483 177.300 -0.004 0.000 1.216 397 P CA 0.133 63.233 63.100 0.001 0.000 0.776 397 P CB 0.639 32.339 31.700 0.001 0.000 0.881 398 L N 4.418 125.644 121.223 0.005 0.000 2.625 398 L HA 0.265 4.564 4.340 -0.069 0.000 0.255 398 L C -1.526 175.350 176.870 0.011 0.000 1.493 398 L CA -1.189 53.653 54.840 0.004 0.000 0.796 398 L CB 1.506 43.569 42.059 0.007 0.000 1.064 398 L HN 0.276 nan 8.230 nan 0.000 0.516 399 P HA -0.116 nan 4.420 nan 0.000 0.223 399 P C 0.351 177.658 177.300 0.013 0.000 1.151 399 P CA 1.081 64.188 63.100 0.011 0.000 0.787 399 P CB 0.421 32.125 31.700 0.008 0.000 0.788 400 D N -0.391 120.016 120.400 0.011 0.000 2.328 400 D HA 0.213 4.812 4.640 -0.069 0.000 0.221 400 D C 1.402 177.714 176.300 0.020 0.000 1.072 400 D CA 0.707 54.715 54.000 0.014 0.000 0.850 400 D CB 0.216 41.022 40.800 0.011 0.000 0.922 400 D HN 0.168 nan 8.370 nan 0.000 0.516 401 G N 0.097 108.911 108.800 0.023 0.000 2.693 401 G HA2 -0.220 3.699 3.960 -0.069 0.000 0.226 401 G HA3 -0.220 3.699 3.960 -0.069 0.000 0.226 401 G C -0.535 174.386 174.900 0.035 0.000 1.354 401 G CA -0.393 44.727 45.100 0.033 0.000 0.873 401 G HN 0.175 nan 8.290 nan 0.000 0.562 402 V N 2.770 122.714 119.914 0.050 0.000 2.398 402 V HA 0.512 4.591 4.120 -0.069 0.000 0.282 402 V C -1.456 174.681 176.094 0.071 0.000 1.014 402 V CA -0.478 61.857 62.300 0.057 0.000 0.838 402 V CB 1.400 33.261 31.823 0.063 0.000 1.018 402 V HN 0.884 nan 8.190 nan 0.000 0.432 403 P HA 0.228 nan 4.420 nan 0.000 0.274 403 P C 0.113 177.453 177.300 0.067 0.000 1.246 403 P CA -0.139 62.995 63.100 0.057 0.000 0.795 403 P CB 0.473 32.200 31.700 0.044 0.000 1.006 404 T N 0.567 115.156 114.554 0.059 0.000 2.905 404 T HA 0.309 4.617 4.350 -0.069 0.000 0.299 404 T C 1.392 176.124 174.700 0.054 0.000 1.024 404 T CA 1.499 63.633 62.100 0.057 0.000 1.151 404 T CB -0.346 68.546 68.868 0.040 0.000 0.987 404 T HN 0.847 nan 8.240 nan 0.000 0.535 405 G N 1.704 110.541 108.800 0.061 0.000 2.241 405 G HA2 -0.119 3.799 3.960 -0.069 0.000 0.244 405 G HA3 -0.119 3.799 3.960 -0.069 0.000 0.244 405 G C 0.367 175.308 174.900 0.068 0.000 0.998 405 G CA 0.046 45.179 45.100 0.056 0.000 0.621 405 G HN 1.188 nan 8.290 nan 0.000 0.519 406 A N 0.086 122.952 122.820 0.078 0.000 2.366 406 A HA 0.742 5.021 4.320 -0.069 0.000 0.249 406 A C 0.771 178.417 177.584 0.103 0.000 1.084 406 A CA 1.175 53.266 52.037 0.090 0.000 0.794 406 A CB 0.474 19.520 19.000 0.078 0.000 1.034 406 A HN 2.032 nan 8.150 nan 0.000 0.491 407 S N 0.003 115.780 115.700 0.128 0.000 2.541 407 S HA 0.721 5.150 4.470 -0.069 0.000 0.280 407 S C -0.799 173.882 174.600 0.134 0.000 1.112 407 S CA -0.565 57.712 58.200 0.130 0.000 0.925 407 S CB 1.071 64.349 63.200 0.129 0.000 1.067 407 S HN 0.539 nan 8.310 nan 0.000 0.479 408 I N 2.327 122.948 120.570 0.084 0.000 2.354 408 I HA 0.507 4.635 4.170 -0.069 0.000 0.292 408 I C -0.991 175.163 176.117 0.061 0.000 0.989 408 I CA -0.994 60.334 61.300 0.046 0.000 1.188 408 I CB 1.871 39.872 38.000 0.002 0.000 1.342 408 I HN 0.434 nan 8.210 nan 0.000 0.457 409 V N 6.992 126.949 119.914 0.071 0.000 2.540 409 V HA 0.418 4.497 4.120 -0.069 0.000 0.302 409 V C -0.564 175.551 176.094 0.034 0.000 1.035 409 V CA -0.700 61.655 62.300 0.092 0.000 0.873 409 V CB 2.150 34.099 31.823 0.210 0.000 0.992 409 V HN 0.423 nan 8.190 nan 0.000 0.428 410 L N 4.866 126.112 121.223 0.040 0.000 2.325 410 L HA 0.660 4.958 4.340 -0.069 0.000 0.281 410 L C -0.287 176.542 176.870 -0.068 0.000 1.004 410 L CA 0.123 54.963 54.840 -0.001 0.000 0.823 410 L CB 1.603 43.703 42.059 0.069 0.000 1.236 410 L HN 0.718 nan 8.230 nan 0.000 0.415 411 E N 3.578 123.666 120.200 -0.187 0.000 2.179 411 E HA 0.820 5.129 4.350 -0.069 0.000 0.275 411 E C -0.422 175.866 176.600 -0.520 0.000 0.945 411 E CA -0.739 55.457 56.400 -0.341 0.000 0.792 411 E CB 1.891 31.473 29.700 -0.196 0.000 1.125 411 E HN 0.878 nan 8.360 nan 0.000 0.397 412 G N 0.897 109.148 108.800 -0.915 0.000 2.523 412 G HA2 0.454 4.373 3.960 -0.069 0.000 0.291 412 G HA3 0.454 4.373 3.960 -0.069 0.000 0.291 412 G C -1.242 173.253 174.900 -0.676 0.000 1.450 412 G CA -0.584 44.084 45.100 -0.721 0.000 0.790 412 G HN 0.310 nan 8.290 nan 0.000 0.496 413 T N 1.222 115.631 114.554 -0.243 0.000 2.841 413 T HA 0.486 4.795 4.350 -0.069 0.000 0.285 413 T C 0.213 174.933 174.700 0.034 0.000 0.991 413 T CA -0.381 61.705 62.100 -0.023 0.000 0.966 413 T CB 1.260 70.184 68.868 0.094 0.000 0.962 413 T HN 0.455 nan 8.240 nan 0.000 0.438 414 L N 3.823 125.145 121.223 0.165 0.000 2.490 414 L HA 0.225 4.524 4.340 -0.069 0.000 0.274 414 L C 1.590 178.522 176.870 0.103 0.000 1.201 414 L CA -0.348 54.582 54.840 0.150 0.000 0.869 414 L CB 0.383 42.569 42.059 0.213 0.000 1.123 414 L HN 0.777 nan 8.230 nan 0.000 0.484 415 T N 0.202 114.816 114.554 0.100 0.000 2.766 415 T HA 0.141 4.450 4.350 -0.069 0.000 0.295 415 T C -1.835 172.915 174.700 0.083 0.000 1.024 415 T CA -1.482 60.665 62.100 0.078 0.000 1.018 415 T CB 0.745 69.693 68.868 0.132 0.000 1.002 415 T HN 0.379 nan 8.240 nan 0.000 0.532 416 P HA 0.047 nan 4.420 nan 0.000 0.220 416 P C 0.746 178.082 177.300 0.061 0.000 1.148 416 P CA 0.673 63.812 63.100 0.065 0.000 0.803 416 P CB 0.109 31.842 31.700 0.055 0.000 0.782 417 S N -1.297 114.438 115.700 0.058 0.000 2.588 417 S HA 0.438 4.867 4.470 -0.069 0.000 0.245 417 S C 0.597 175.202 174.600 0.008 0.000 1.021 417 S CA -0.515 57.701 58.200 0.028 0.000 1.006 417 S CB -0.261 62.953 63.200 0.023 0.000 0.830 417 S HN 0.117 nan 8.310 nan 0.000 0.468 418 A N 1.496 124.349 122.820 0.054 0.000 2.565 418 A HA 0.299 4.578 4.320 -0.069 0.000 0.237 418 A C 1.239 178.844 177.584 0.036 0.000 1.053 418 A CA 0.076 52.150 52.037 0.062 0.000 0.755 418 A CB 0.064 19.125 19.000 0.101 0.000 0.980 418 A HN 0.749 nan 8.150 nan 0.000 0.506 419 V N -0.102 119.843 119.914 0.053 0.000 3.548 419 V HA 0.587 4.665 4.120 -0.069 0.000 0.279 419 V C 0.121 176.355 176.094 0.234 0.000 1.446 419 V CA 0.661 63.020 62.300 0.098 0.000 1.023 419 V CB -1.396 30.452 31.823 0.043 0.000 0.820 419 V HN 1.312 nan 8.190 nan 0.000 0.438 420 F N 0.263 120.216 119.950 0.004 0.000 2.719 420 F HA 0.788 5.274 4.527 -0.067 0.000 0.309 420 F C -1.650 174.176 175.800 0.045 0.000 1.138 420 F CA -1.808 56.160 58.000 -0.053 0.000 0.943 420 F CB 1.426 40.376 39.000 -0.084 0.000 1.304 420 F HN 0.124 nan 8.300 nan 0.000 0.445 421 F N -0.211 119.506 119.950 -0.387 0.000 2.645 421 F HA 0.900 5.387 4.527 -0.068 0.000 0.310 421 F C -1.712 174.029 175.800 -0.098 0.000 1.102 421 F CA -0.975 56.720 58.000 -0.507 0.000 0.952 421 F CB 2.056 40.857 39.000 -0.333 0.000 1.326 421 F HN 0.626 nan 8.300 nan 0.000 0.456 422 T N 3.791 118.468 114.554 0.206 0.000 2.928 422 T HA 0.536 4.845 4.350 -0.069 0.000 0.296 422 T C -1.879 173.010 174.700 0.316 0.000 1.000 422 T CA -0.359 61.827 62.100 0.144 0.000 0.989 422 T CB 1.461 70.490 68.868 0.268 0.000 1.005 422 T HN 0.787 nan 8.240 nan 0.000 0.442 423 L N 3.941 125.331 121.223 0.278 0.000 2.298 423 L HA 0.599 4.897 4.340 -0.069 0.000 0.284 423 L C -1.117 175.855 176.870 0.170 0.000 1.013 423 L CA -0.273 54.728 54.840 0.267 0.000 0.824 423 L CB 0.934 43.157 42.059 0.273 0.000 1.221 423 L HN 0.479 nan 8.230 nan 0.000 0.418 424 D N 5.988 126.500 120.400 0.187 0.000 2.278 424 D HA 0.371 4.970 4.640 -0.069 0.000 0.245 424 D C -0.571 175.788 176.300 0.099 0.000 1.052 424 D CA -0.056 54.045 54.000 0.169 0.000 0.834 424 D CB 2.287 43.225 40.800 0.230 0.000 1.194 424 D HN 0.467 nan 8.370 nan 0.000 0.481 425 L N 2.226 123.471 121.223 0.037 0.000 2.259 425 L HA 0.333 4.631 4.340 -0.069 0.000 0.288 425 L C -0.115 176.771 176.870 0.026 0.000 1.051 425 L CA -0.831 54.006 54.840 -0.006 0.000 0.824 425 L CB 1.034 43.021 42.059 -0.119 0.000 1.206 425 L HN -0.036 nan 8.230 nan 0.000 0.429 426 V N 1.913 121.853 119.914 0.044 0.000 2.539 426 V HA 0.327 4.406 4.120 -0.069 0.000 0.292 426 V C 0.450 176.567 176.094 0.038 0.000 1.045 426 V CA -0.425 61.902 62.300 0.046 0.000 0.945 426 V CB 1.681 33.538 31.823 0.056 0.000 0.993 426 V HN 0.733 nan 8.190 nan 0.000 0.464 427 T N 3.374 117.949 114.554 0.034 0.000 2.912 427 T HA 0.633 4.941 4.350 -0.069 0.000 0.326 427 T C 0.223 174.936 174.700 0.022 0.000 1.080 427 T CA 0.812 62.933 62.100 0.036 0.000 1.000 427 T CB -0.268 68.631 68.868 0.052 0.000 1.008 427 T HN 1.717 nan 8.240 nan 0.000 0.473 428 G N 6.700 115.513 108.800 0.021 0.000 2.527 428 G HA2 -0.158 3.760 3.960 -0.069 0.000 0.227 428 G HA3 -0.158 3.760 3.960 -0.069 0.000 0.227 428 G C -2.060 172.847 174.900 0.012 0.000 1.291 428 G CA -0.107 45.001 45.100 0.013 0.000 0.904 428 G HN 0.541 nan 8.290 nan 0.000 0.577 429 P HA 0.267 nan 4.420 nan 0.000 0.217 429 P C 1.491 178.787 177.300 -0.006 0.000 1.154 429 P CA 3.310 66.412 63.100 0.004 0.000 0.841 429 P CB 0.047 31.745 31.700 -0.003 0.000 0.790 430 A N -1.523 121.279 122.820 -0.030 0.000 1.977 430 A HA 0.259 4.537 4.320 -0.069 0.000 0.197 430 A C 1.119 178.652 177.584 -0.086 0.000 1.554 430 A CA 0.140 52.139 52.037 -0.063 0.000 1.037 430 A CB -0.599 18.347 19.000 -0.091 0.000 1.083 430 A HN 0.072 nan 8.150 nan 0.000 0.471 431 S N 0.568 116.225 115.700 -0.072 0.000 2.563 431 S HA 0.421 4.850 4.470 -0.069 0.000 0.284 431 S C -0.341 174.234 174.600 -0.043 0.000 1.331 431 S CA 0.292 58.445 58.200 -0.078 0.000 1.047 431 S CB 0.265 63.441 63.200 -0.041 0.000 0.859 431 S HN 0.344 nan 8.310 nan 0.000 0.514 432 L N 2.295 123.490 121.223 -0.046 0.000 2.319 432 L HA 0.435 4.733 4.340 -0.069 0.000 0.281 432 L C 1.070 177.994 176.870 0.089 0.000 1.005 432 L CA -0.706 54.150 54.840 0.025 0.000 0.828 432 L CB 1.258 43.340 42.059 0.038 0.000 1.227 432 L HN 0.825 nan 8.230 nan 0.000 0.415 433 A N 3.973 126.854 122.820 0.101 0.000 1.930 433 A HA 0.051 4.330 4.320 -0.069 0.000 0.217 433 A C 0.434 178.141 177.584 0.206 0.000 1.175 433 A CA 1.310 53.456 52.037 0.180 0.000 0.627 433 A CB 0.108 19.203 19.000 0.158 0.000 0.815 433 A HN 0.501 nan 8.150 nan 0.000 0.443 434 L N -1.819 119.426 121.223 0.037 0.000 2.455 434 L HA 0.594 4.893 4.340 -0.069 0.000 0.264 434 L C -1.284 175.618 176.870 0.053 0.000 0.968 434 L CA -0.635 54.168 54.840 -0.062 0.000 0.827 434 L CB 2.041 43.913 42.059 -0.312 0.000 1.317 434 L HN 0.343 nan 8.230 nan 0.000 0.407 435 H N 4.264 123.314 119.070 -0.034 0.000 2.646 435 H HA 0.525 5.047 4.556 -0.057 0.000 0.328 435 H C -2.079 173.252 175.328 0.004 0.000 0.998 435 H CA -0.448 55.643 56.048 0.073 0.000 1.225 435 H CB 1.157 31.066 29.762 0.244 0.000 1.457 435 H HN 0.546 nan 8.280 nan 0.000 0.505 436 F N 6.073 125.763 119.950 -0.433 0.000 2.382 436 F HA 0.358 4.843 4.527 -0.070 0.000 0.361 436 F C -1.115 174.346 175.800 -0.565 0.000 1.109 436 F CA -0.546 57.209 58.000 -0.408 0.000 1.031 436 F CB 0.583 39.443 39.000 -0.233 0.000 1.234 436 F HN 0.647 nan 8.300 nan 0.000 0.445 437 N N 5.872 123.983 118.700 -0.982 0.000 2.442 437 N HA 0.453 5.152 4.740 -0.069 0.000 0.274 437 N C -1.946 173.065 175.510 -0.832 0.000 1.002 437 N CA -0.439 52.139 53.050 -0.785 0.000 0.910 437 N CB 1.790 39.934 38.487 -0.572 0.000 1.244 437 N HN 0.361 nan 8.380 nan 0.000 0.492 438 V N 4.159 123.542 119.914 -0.885 0.000 2.370 438 V HA 0.426 4.505 4.120 -0.069 0.000 0.283 438 V C 0.015 175.880 176.094 -0.382 0.000 1.023 438 V CA -0.515 61.328 62.300 -0.761 0.000 0.857 438 V CB 0.989 32.053 31.823 -1.264 0.000 0.985 438 V HN 0.599 nan 8.190 nan 0.000 0.443 439 R N 4.681 125.011 120.500 -0.283 0.000 2.288 439 R HA 0.566 4.865 4.340 -0.069 0.000 0.326 439 R C -1.080 175.082 176.300 -0.230 0.000 0.959 439 R CA -0.704 55.127 56.100 -0.447 0.000 0.834 439 R CB 1.559 31.251 30.300 -1.013 0.000 1.157 439 R HN 0.468 nan 8.270 nan 0.000 0.470 440 L N 5.645 126.825 121.223 -0.072 0.000 2.529 440 L HA 0.390 4.688 4.340 -0.069 0.000 0.246 440 L C -2.479 174.377 176.870 -0.023 0.000 1.394 440 L CA -2.523 52.292 54.840 -0.041 0.000 0.906 440 L CB 0.837 42.950 42.059 0.090 0.000 1.170 440 L HN 0.408 nan 8.230 nan 0.000 0.501 441 P HA 0.053 nan 4.420 nan 0.000 0.270 441 P C 1.239 178.486 177.300 -0.089 0.000 1.223 441 P CA -0.097 62.927 63.100 -0.127 0.000 0.785 441 P CB 1.127 32.718 31.700 -0.182 0.000 0.923 442 L N -0.752 120.421 121.223 -0.084 0.000 2.191 442 L HA -0.063 4.236 4.340 -0.069 0.000 0.212 442 L C 1.182 178.038 176.870 -0.024 0.000 1.103 442 L CA 1.694 56.505 54.840 -0.049 0.000 0.769 442 L CB -0.337 41.691 42.059 -0.052 0.000 0.908 442 L HN 0.496 nan 8.230 nan 0.000 0.438 443 E N -1.340 118.854 120.200 -0.010 0.000 2.290 443 E HA 0.544 4.852 4.350 -0.069 0.000 0.274 443 E C -0.366 176.243 176.600 0.016 0.000 0.889 443 E CA 0.307 56.709 56.400 0.004 0.000 0.760 443 E CB 1.859 31.575 29.700 0.027 0.000 1.206 443 E HN 0.153 nan 8.360 nan 0.000 0.419 444 G N 2.490 111.286 108.800 -0.008 0.000 2.498 444 G HA2 -0.156 3.762 3.960 -0.069 0.000 0.651 444 G HA3 -0.156 3.762 3.960 -0.069 0.000 0.651 444 G C -0.922 173.936 174.900 -0.070 0.000 1.284 444 G CA -0.550 44.550 45.100 0.000 0.000 0.950 444 G HN 0.613 nan 8.290 nan 0.000 0.511 445 E N 0.623 120.773 120.200 -0.084 0.000 2.324 445 E HA 0.364 4.673 4.350 -0.069 0.000 0.271 445 E C 0.968 177.256 176.600 -0.520 0.000 1.028 445 E CA -0.097 56.134 56.400 -0.281 0.000 0.890 445 E CB 0.225 29.783 29.700 -0.237 0.000 1.004 445 E HN 0.580 nan 8.360 nan 0.000 0.431 446 K N 4.637 124.682 120.400 -0.593 0.000 2.144 446 K HA 0.339 4.617 4.320 -0.069 0.000 0.270 446 K C -0.466 175.679 176.600 -0.758 0.000 1.005 446 K CA -0.497 55.397 56.287 -0.655 0.000 0.932 446 K CB 1.211 33.211 32.500 -0.833 0.000 1.021 446 K HN 0.493 nan 8.250 nan 0.000 0.462 447 H N 1.270 120.238 119.070 -0.170 0.000 2.977 447 H HA 0.459 4.975 4.556 -0.066 0.000 0.350 447 H C -0.766 174.547 175.328 -0.024 0.000 1.238 447 H CA -1.009 55.001 56.048 -0.062 0.000 1.124 447 H CB 1.635 31.308 29.762 -0.148 0.000 1.866 447 H HN 0.431 nan 8.280 nan 0.000 0.550 448 I N 1.755 122.374 120.570 0.083 0.000 2.406 448 I HA 0.279 4.407 4.170 -0.069 0.000 0.290 448 I C -0.546 175.433 176.117 -0.229 0.000 0.999 448 I CA -0.897 60.277 61.300 -0.209 0.000 1.124 448 I CB 2.148 40.007 38.000 -0.235 0.000 1.289 448 I HN 0.086 nan 8.210 nan 0.000 0.441 449 V N 5.471 125.167 119.914 -0.362 0.000 2.444 449 V HA 0.350 4.429 4.120 -0.069 0.000 0.294 449 V C -0.538 175.384 176.094 -0.287 0.000 1.022 449 V CA -0.490 61.656 62.300 -0.257 0.000 0.850 449 V CB 1.733 33.410 31.823 -0.244 0.000 0.992 449 V HN 0.803 nan 8.190 nan 0.000 0.426 450 C N 5.067 124.281 119.300 -0.143 0.000 2.351 450 C HA 0.781 5.199 4.460 -0.069 0.000 0.326 450 C C 0.273 175.261 174.990 -0.002 0.000 1.272 450 C CA -0.413 58.512 59.018 -0.156 0.000 1.650 450 C CB 0.876 28.556 27.740 -0.099 0.000 2.257 450 C HN 0.939 nan 8.230 nan 0.000 0.505 451 N N 0.209 118.886 118.700 -0.039 0.000 3.020 451 N HA 0.562 5.260 4.740 -0.069 0.000 0.248 451 N C -1.009 174.705 175.510 0.340 0.000 1.480 451 N CA -0.187 53.035 53.050 0.288 0.000 0.874 451 N CB 2.254 40.926 38.487 0.309 0.000 1.433 451 N HN 0.742 nan 8.380 nan 0.000 0.530 452 S N -0.251 115.742 115.700 0.489 0.000 2.715 452 S HA 0.791 5.219 4.470 -0.069 0.000 0.307 452 S C -0.702 174.045 174.600 0.246 0.000 1.119 452 S CA -0.765 57.654 58.200 0.365 0.000 0.937 452 S CB 2.586 66.015 63.200 0.381 0.000 1.150 452 S HN 0.633 nan 8.310 nan 0.000 0.521 453 R N 0.234 120.749 120.500 0.025 0.000 2.515 453 R HA 0.278 4.576 4.340 -0.069 0.000 0.278 453 R C -1.664 174.531 176.300 -0.176 0.000 1.107 453 R CA -0.187 55.769 56.100 -0.240 0.000 0.945 453 R CB 1.586 31.405 30.300 -0.801 0.000 1.219 453 R HN 0.868 nan 8.270 nan 0.000 0.434 454 E N 2.082 122.195 120.200 -0.144 0.000 2.259 454 E HA 0.379 4.687 4.350 -0.069 0.000 0.281 454 E C 0.485 176.989 176.600 -0.160 0.000 1.027 454 E CA 0.435 56.771 56.400 -0.107 0.000 0.838 454 E CB 1.436 31.101 29.700 -0.058 0.000 1.066 454 E HN 0.885 nan 8.360 nan 0.000 0.401 455 G N 2.374 111.095 108.800 -0.132 0.000 2.575 455 G HA2 -0.361 3.557 3.960 -0.069 0.000 0.267 455 G HA3 -0.361 3.557 3.960 -0.069 0.000 0.267 455 G C 0.736 175.507 174.900 -0.216 0.000 1.264 455 G CA 0.200 45.214 45.100 -0.142 0.000 0.935 455 G HN 0.701 nan 8.290 nan 0.000 0.568 456 S N -1.888 113.683 115.700 -0.214 0.000 2.535 456 S HA 0.481 4.909 4.470 -0.069 0.000 0.214 456 S C 1.568 175.954 174.600 -0.356 0.000 0.980 456 S CA 1.328 59.373 58.200 -0.258 0.000 0.907 456 S CB 0.589 63.680 63.200 -0.182 0.000 0.790 456 S HN 1.233 nan 8.310 nan 0.000 0.510 457 S N 1.135 116.620 115.700 -0.360 0.000 2.648 457 S HA 0.282 4.711 4.470 -0.069 0.000 0.270 457 S C 0.167 174.536 174.600 -0.386 0.000 1.080 457 S CA -0.462 57.525 58.200 -0.356 0.000 1.159 457 S CB -0.045 63.059 63.200 -0.159 0.000 1.091 457 S HN 0.489 nan 8.310 nan 0.000 0.605 458 N N 1.954 120.456 118.700 -0.330 0.000 2.739 458 N HA 0.132 4.831 4.740 -0.069 0.000 0.266 458 N C -1.050 174.352 175.510 -0.180 0.000 1.168 458 N CA -0.274 52.669 53.050 -0.178 0.000 1.055 458 N CB -0.360 38.063 38.487 -0.107 0.000 1.393 458 N HN 0.241 nan 8.380 nan 0.000 0.514 459 W N 1.495 122.778 121.300 -0.029 0.000 2.158 459 W HA 0.332 4.977 4.660 -0.025 0.000 0.339 459 W C 1.526 178.052 176.519 0.012 0.000 1.294 459 W CA -0.389 56.943 57.345 -0.022 0.000 1.231 459 W CB 0.614 30.049 29.460 -0.042 0.000 1.143 459 W HN 0.347 nan 8.180 nan 0.000 0.571 460 G N 0.667 109.662 108.800 0.325 0.000 2.509 460 G HA2 0.183 4.102 3.960 -0.069 0.000 0.269 460 G HA3 0.183 4.102 3.960 -0.069 0.000 0.269 460 G C -0.996 174.029 174.900 0.207 0.000 1.416 460 G CA -0.731 44.503 45.100 0.222 0.000 1.052 460 G HN 0.494 nan 8.290 nan 0.000 0.542 461 E N 0.172 120.466 120.200 0.157 0.000 2.290 461 E HA 0.126 4.435 4.350 -0.069 0.000 0.277 461 E C -0.135 176.561 176.600 0.160 0.000 1.035 461 E CA 0.029 56.500 56.400 0.119 0.000 0.873 461 E CB 0.441 30.184 29.700 0.071 0.000 1.029 461 E HN 0.349 nan 8.360 nan 0.000 0.419 462 E N 1.911 122.177 120.200 0.110 0.000 2.373 462 E HA 0.131 4.440 4.350 -0.069 0.000 0.267 462 E C -0.884 175.797 176.600 0.136 0.000 1.032 462 E CA -0.237 56.228 56.400 0.108 0.000 0.889 462 E CB 1.399 31.101 29.700 0.002 0.000 0.984 462 E HN 0.188 nan 8.360 nan 0.000 0.425 463 V N 3.866 123.904 119.914 0.206 0.000 2.448 463 V HA 0.337 4.415 4.120 -0.069 0.000 0.295 463 V C -0.290 175.873 176.094 0.116 0.000 1.025 463 V CA -0.660 61.755 62.300 0.192 0.000 0.859 463 V CB 1.517 33.548 31.823 0.346 0.000 0.988 463 V HN 0.594 nan 8.190 nan 0.000 0.431 464 R N 4.550 125.094 120.500 0.073 0.000 2.352 464 R HA 0.456 4.754 4.340 -0.069 0.000 0.304 464 R C -2.664 173.674 176.300 0.063 0.000 1.104 464 R CA -1.579 54.546 56.100 0.040 0.000 0.991 464 R CB 1.472 31.783 30.300 0.017 0.000 1.140 464 R HN 0.496 nan 8.270 nan 0.000 0.540 465 P HA -0.015 nan 4.420 nan 0.000 0.266 465 P C -0.082 177.266 177.300 0.080 0.000 1.195 465 P CA -0.065 63.083 63.100 0.081 0.000 0.768 465 P CB 0.911 32.666 31.700 0.092 0.000 0.838 466 Q N 0.253 120.096 119.800 0.072 0.000 2.187 466 Q HA -0.033 4.266 4.340 -0.069 0.000 0.199 466 Q C 0.320 176.370 176.000 0.083 0.000 0.957 466 Q CA 1.094 56.938 55.803 0.069 0.000 0.857 466 Q CB -0.073 28.696 28.738 0.051 0.000 0.929 466 Q HN 0.601 nan 8.270 nan 0.000 0.453 467 E N -0.153 120.094 120.200 0.079 0.000 2.349 467 E HA 0.300 4.608 4.350 -0.069 0.000 0.262 467 E C -1.215 175.472 176.600 0.144 0.000 1.088 467 E CA -0.428 56.023 56.400 0.084 0.000 0.899 467 E CB 0.796 30.516 29.700 0.034 0.000 1.044 467 E HN 0.039 nan 8.360 nan 0.000 0.420 468 F N 3.146 123.082 119.950 -0.022 0.000 2.810 468 F HA 0.276 4.761 4.527 -0.071 0.000 0.373 468 F C -1.983 173.774 175.800 -0.072 0.000 1.174 468 F CA -1.736 56.261 58.000 -0.005 0.000 1.141 468 F CB 1.449 40.456 39.000 0.012 0.000 1.420 468 F HN 0.285 nan 8.300 nan 0.000 0.518 469 P HA 0.109 nan 4.420 nan 0.000 0.257 469 P C -0.509 176.447 177.300 -0.573 0.000 1.281 469 P CA 0.390 63.214 63.100 -0.460 0.000 0.826 469 P CB -0.129 31.232 31.700 -0.565 0.000 1.237 470 F N 0.634 120.416 119.950 -0.279 0.000 2.440 470 F HA 0.589 5.075 4.527 -0.068 0.000 0.328 470 F C 0.857 176.764 175.800 0.179 0.000 1.070 470 F CA -0.874 57.049 58.000 -0.129 0.000 1.011 470 F CB 1.337 40.144 39.000 -0.321 0.000 1.226 470 F HN -0.217 nan 8.300 nan 0.000 0.491 471 E N 0.923 121.349 120.200 0.377 0.000 2.335 471 E HA 0.334 4.643 4.350 -0.069 0.000 0.280 471 E C -1.154 175.601 176.600 0.260 0.000 0.918 471 E CA -0.928 55.650 56.400 0.297 0.000 0.765 471 E CB 1.417 31.239 29.700 0.203 0.000 1.218 471 E HN 0.562 nan 8.360 nan 0.000 0.425 472 R N 2.557 123.183 120.500 0.210 0.000 2.640 472 R HA -0.003 4.296 4.340 -0.069 0.000 0.270 472 R C -0.025 176.362 176.300 0.145 0.000 1.024 472 R CA 1.047 57.246 56.100 0.166 0.000 1.085 472 R CB 0.155 30.528 30.300 0.121 0.000 0.963 472 R HN 0.793 nan 8.270 nan 0.000 0.426 473 E N -0.574 119.708 120.200 0.135 0.000 3.916 473 E HA -0.213 4.095 4.350 -0.069 0.000 0.331 473 E C -0.685 175.996 176.600 0.135 0.000 0.729 473 E CA 1.151 57.623 56.400 0.119 0.000 1.222 473 E CB -0.410 29.348 29.700 0.097 0.000 1.633 473 E HN 0.438 nan 8.360 nan 0.000 0.437 474 K N 0.954 121.455 120.400 0.168 0.000 2.244 474 K HA 0.359 4.637 4.320 -0.069 0.000 0.260 474 K C -2.456 174.270 176.600 0.210 0.000 0.951 474 K CA -1.972 54.417 56.287 0.170 0.000 0.826 474 K CB 1.830 34.431 32.500 0.169 0.000 1.108 474 K HN -0.085 nan 8.250 nan 0.000 0.433 475 P HA 0.207 nan 4.420 nan 0.000 0.275 475 P C -0.793 176.595 177.300 0.147 0.000 1.228 475 P CA -0.209 62.932 63.100 0.068 0.000 0.786 475 P CB 0.347 32.058 31.700 0.017 0.000 0.927 476 F N -0.178 119.812 119.950 0.066 0.000 2.650 476 F HA 0.734 5.220 4.527 -0.069 0.000 0.320 476 F C -1.567 174.256 175.800 0.038 0.000 1.091 476 F CA -1.531 56.509 58.000 0.067 0.000 0.962 476 F CB 0.986 40.088 39.000 0.170 0.000 1.363 476 F HN 0.006 nan 8.300 nan 0.000 0.482 477 V N 2.838 122.913 119.914 0.268 0.000 2.483 477 V HA 0.481 4.560 4.120 -0.069 0.000 0.297 477 V C -0.869 175.409 176.094 0.306 0.000 1.027 477 V CA -0.641 61.764 62.300 0.176 0.000 0.855 477 V CB 1.517 33.378 31.823 0.063 0.000 0.995 477 V HN 0.905 nan 8.190 nan 0.000 0.424 478 L N 6.367 127.797 121.223 0.346 0.000 2.296 478 L HA 0.832 5.131 4.340 -0.069 0.000 0.286 478 L C -1.051 175.871 176.870 0.086 0.000 1.023 478 L CA -0.277 54.694 54.840 0.219 0.000 0.812 478 L CB 1.644 43.870 42.059 0.278 0.000 1.223 478 L HN 0.470 nan 8.230 nan 0.000 0.421 479 V N 6.360 126.292 119.914 0.030 0.000 2.487 479 V HA 0.462 4.540 4.120 -0.069 0.000 0.298 479 V C -0.159 175.937 176.094 0.002 0.000 1.028 479 V CA -0.373 61.943 62.300 0.027 0.000 0.860 479 V CB 1.716 33.557 31.823 0.030 0.000 0.991 479 V HN 0.603 nan 8.190 nan 0.000 0.427 480 I N 4.891 125.468 120.570 0.011 0.000 2.382 480 I HA 0.426 4.554 4.170 -0.069 0.000 0.285 480 I C -0.516 175.645 176.117 0.074 0.000 1.007 480 I CA -0.720 60.593 61.300 0.022 0.000 1.142 480 I CB 1.866 39.846 38.000 -0.033 0.000 1.289 480 I HN 0.284 nan 8.210 nan 0.000 0.453 481 V N 6.856 126.830 119.914 0.101 0.000 2.383 481 V HA 0.299 4.377 4.120 -0.069 0.000 0.275 481 V C 0.438 176.632 176.094 0.168 0.000 1.036 481 V CA -0.616 61.751 62.300 0.112 0.000 0.889 481 V CB 1.527 33.398 31.823 0.080 0.000 0.985 481 V HN 0.416 nan 8.190 nan 0.000 0.459 482 I N 5.228 125.905 120.570 0.178 0.000 2.311 482 I HA 0.238 4.367 4.170 -0.069 0.000 0.297 482 I C 0.599 176.793 176.117 0.127 0.000 1.131 482 I CA -0.069 61.372 61.300 0.235 0.000 1.289 482 I CB -0.016 38.120 38.000 0.227 0.000 1.446 482 I HN 0.614 nan 8.210 nan 0.000 0.524 483 Q N 3.175 123.026 119.800 0.086 0.000 2.407 483 Q HA 0.268 4.567 4.340 -0.069 0.000 0.214 483 Q C 1.483 177.486 176.000 0.005 0.000 1.043 483 Q CA -0.179 55.645 55.803 0.035 0.000 0.983 483 Q CB 0.716 29.465 28.738 0.018 0.000 1.211 483 Q HN 0.523 nan 8.270 nan 0.000 0.564 484 S N 0.461 116.160 115.700 -0.002 0.000 2.389 484 S HA -0.228 4.200 4.470 -0.069 0.000 0.231 484 S C 0.787 175.363 174.600 -0.041 0.000 1.052 484 S CA 2.253 60.447 58.200 -0.011 0.000 1.053 484 S CB -0.022 63.171 63.200 -0.011 0.000 0.886 484 S HN 0.675 nan 8.310 nan 0.000 0.456 485 D N -1.083 119.273 120.400 -0.074 0.000 2.640 485 D HA 0.204 4.803 4.640 -0.069 0.000 0.282 485 D C -0.296 175.892 176.300 -0.186 0.000 1.558 485 D CA 0.071 54.002 54.000 -0.115 0.000 0.820 485 D CB 0.839 41.594 40.800 -0.075 0.000 1.243 485 D HN 0.217 nan 8.370 nan 0.000 0.456 486 T N -1.121 113.309 114.554 -0.206 0.000 2.821 486 T HA 0.467 4.776 4.350 -0.069 0.000 0.306 486 T C -1.922 172.648 174.700 -0.215 0.000 1.313 486 T CA -0.466 61.499 62.100 -0.224 0.000 1.012 486 T CB 0.603 69.428 68.868 -0.071 0.000 1.298 486 T HN -0.114 nan 8.240 nan 0.000 0.502 487 Y N 2.217 122.609 120.300 0.154 0.000 2.356 487 Y HA 0.477 4.983 4.550 -0.072 0.000 0.334 487 Y C 0.672 176.651 175.900 0.131 0.000 0.958 487 Y CA -0.929 57.258 58.100 0.145 0.000 1.196 487 Y CB 1.069 39.639 38.460 0.184 0.000 1.137 487 Y HN 0.445 nan 8.280 nan 0.000 0.485 488 Q N 4.040 123.966 119.800 0.211 0.000 2.314 488 Q HA 0.477 4.775 4.340 -0.069 0.000 0.257 488 Q C -0.701 175.369 176.000 0.118 0.000 0.975 488 Q CA -0.091 55.795 55.803 0.140 0.000 0.933 488 Q CB 1.210 30.002 28.738 0.090 0.000 1.195 488 Q HN 0.632 nan 8.270 nan 0.000 0.426 489 I N 2.139 122.772 120.570 0.106 0.000 2.378 489 I HA 0.361 4.490 4.170 -0.069 0.000 0.291 489 I C -0.181 175.953 176.117 0.027 0.000 0.992 489 I CA -0.457 60.869 61.300 0.044 0.000 1.154 489 I CB 1.941 39.961 38.000 0.032 0.000 1.315 489 I HN 0.456 nan 8.210 nan 0.000 0.448 490 T N 5.276 119.829 114.554 -0.002 0.000 2.876 490 T HA 0.561 4.869 4.350 -0.069 0.000 0.289 490 T C -0.592 174.095 174.700 -0.022 0.000 1.014 490 T CA -0.484 61.613 62.100 -0.006 0.000 0.986 490 T CB 2.408 71.277 68.868 0.003 0.000 1.021 490 T HN 0.185 nan 8.240 nan 0.000 0.458 491 V N 4.018 123.901 119.914 -0.052 0.000 2.531 491 V HA 0.390 4.468 4.120 -0.069 0.000 0.301 491 V C -0.153 175.902 176.094 -0.066 0.000 1.034 491 V CA -1.080 61.171 62.300 -0.081 0.000 0.865 491 V CB 1.530 33.181 31.823 -0.287 0.000 0.995 491 V HN 1.001 nan 8.190 nan 0.000 0.424 492 N N 3.853 122.553 118.700 0.000 0.000 2.716 492 N HA -0.214 4.485 4.740 -0.069 0.000 0.250 492 N C 1.165 176.667 175.510 -0.012 0.000 1.033 492 N CA 1.580 54.633 53.050 0.005 0.000 0.727 492 N CB -1.063 37.421 38.487 -0.005 0.000 0.950 492 N HN 1.592 nan 8.380 nan 0.000 0.541 493 G N -1.313 107.482 108.800 -0.009 0.000 2.162 493 G HA2 -0.371 3.547 3.960 -0.069 0.000 0.260 493 G HA3 -0.371 3.547 3.960 -0.069 0.000 0.260 493 G C 0.008 174.899 174.900 -0.016 0.000 0.976 493 G CA 0.890 45.983 45.100 -0.013 0.000 0.655 493 G HN 0.702 nan 8.290 nan 0.000 0.533 494 K N 0.870 121.255 120.400 -0.024 0.000 2.323 494 K HA 0.595 4.873 4.320 -0.069 0.000 0.259 494 K C -2.704 173.884 176.600 -0.020 0.000 0.947 494 K CA -2.432 53.841 56.287 -0.024 0.000 0.819 494 K CB 2.118 34.596 32.500 -0.036 0.000 1.109 494 K HN -0.059 nan 8.250 nan 0.000 0.429 495 P HA -0.027 nan 4.420 nan 0.000 0.268 495 P C -0.523 176.785 177.300 0.013 0.000 1.204 495 P CA -0.224 62.883 63.100 0.011 0.000 0.768 495 P CB 0.817 32.528 31.700 0.019 0.000 0.842 496 L N 5.242 126.484 121.223 0.031 0.000 2.435 496 L HA 0.440 4.738 4.340 -0.069 0.000 0.195 496 L C 0.027 176.950 176.870 0.090 0.000 1.072 496 L CA 1.038 55.907 54.840 0.048 0.000 0.833 496 L CB 0.413 42.507 42.059 0.058 0.000 1.081 496 L HN 0.241 nan 8.230 nan 0.000 0.485 497 V N -0.317 119.670 119.914 0.122 0.000 3.077 497 V HA 0.441 4.520 4.120 -0.069 0.000 0.299 497 V C -1.936 174.262 176.094 0.174 0.000 1.276 497 V CA -0.730 61.662 62.300 0.154 0.000 0.993 497 V CB 2.064 34.013 31.823 0.209 0.000 1.076 497 V HN 0.228 nan 8.190 nan 0.000 0.434 498 D N 4.906 125.400 120.400 0.158 0.000 2.443 498 D HA 0.372 4.971 4.640 -0.069 0.000 0.221 498 D C -0.840 175.580 176.300 0.201 0.000 1.097 498 D CA 0.343 54.438 54.000 0.158 0.000 0.865 498 D CB 1.015 41.864 40.800 0.082 0.000 1.034 498 D HN 0.414 nan 8.370 nan 0.000 0.511 499 F N 4.674 124.702 119.950 0.131 0.000 2.411 499 F HA 0.372 4.854 4.527 -0.075 0.000 0.350 499 F C -2.045 173.790 175.800 0.058 0.000 1.114 499 F CA -2.435 55.655 58.000 0.150 0.000 1.135 499 F CB 1.049 40.215 39.000 0.277 0.000 1.120 499 F HN 0.153 nan 8.300 nan 0.000 0.495 500 P HA -0.032 nan 4.420 nan 0.000 0.268 500 P C -1.326 175.753 177.300 -0.368 0.000 1.204 500 P CA -0.016 62.840 63.100 -0.406 0.000 0.768 500 P CB 0.577 32.038 31.700 -0.398 0.000 0.842 501 Q N 2.677 122.264 119.800 -0.356 0.000 2.286 501 Q HA 0.057 4.355 4.340 -0.069 0.000 0.265 501 Q C 1.175 177.122 176.000 -0.088 0.000 1.080 501 Q CA 0.308 55.918 55.803 -0.323 0.000 0.906 501 Q CB 0.618 29.134 28.738 -0.370 0.000 1.227 501 Q HN 0.399 nan 8.270 nan 0.000 0.409 502 R N 1.807 122.344 120.500 0.061 0.000 2.167 502 R HA 0.234 4.533 4.340 -0.069 0.000 0.201 502 R C 0.340 176.695 176.300 0.092 0.000 1.024 502 R CA 0.416 56.555 56.100 0.065 0.000 1.053 502 R CB 0.537 30.901 30.300 0.108 0.000 0.987 502 R HN 0.404 nan 8.270 nan 0.000 0.493 503 L N 0.397 121.714 121.223 0.156 0.000 2.303 503 L HA 0.467 4.766 4.340 -0.069 0.000 0.266 503 L C -0.552 176.406 176.870 0.147 0.000 1.011 503 L CA -0.904 54.014 54.840 0.130 0.000 0.818 503 L CB 1.840 43.977 42.059 0.130 0.000 1.326 503 L HN -0.005 nan 8.230 nan 0.000 0.435 504 Q N -0.081 119.783 119.800 0.106 0.000 2.394 504 Q HA 0.572 4.871 4.340 -0.069 0.000 0.273 504 Q C -0.301 175.750 176.000 0.086 0.000 1.089 504 Q CA -0.109 55.756 55.803 0.102 0.000 0.812 504 Q CB 2.238 31.016 28.738 0.067 0.000 1.353 504 Q HN 0.835 nan 8.270 nan 0.000 0.438 505 G N 3.388 112.241 108.800 0.088 0.000 2.455 505 G HA2 -0.133 3.786 3.960 -0.069 0.000 0.169 505 G HA3 -0.133 3.786 3.960 -0.069 0.000 0.169 505 G C -0.348 174.589 174.900 0.062 0.000 1.074 505 G CA -0.467 44.672 45.100 0.065 0.000 0.796 505 G HN 0.590 nan 8.290 nan 0.000 0.489 506 I N 1.374 121.988 120.570 0.072 0.000 2.668 506 I HA 0.186 4.314 4.170 -0.069 0.000 0.285 506 I C 1.826 177.966 176.117 0.039 0.000 1.168 506 I CA 1.284 62.615 61.300 0.053 0.000 1.424 506 I CB 0.969 38.998 38.000 0.047 0.000 1.377 506 I HN 0.419 nan 8.210 nan 0.000 0.560 507 T N 3.058 117.632 114.554 0.033 0.000 2.959 507 T HA 0.240 4.548 4.350 -0.069 0.000 0.254 507 T C 0.411 175.127 174.700 0.026 0.000 1.003 507 T CA -0.438 61.679 62.100 0.028 0.000 0.950 507 T CB 0.317 69.202 68.868 0.028 0.000 1.090 507 T HN 0.743 nan 8.240 nan 0.000 0.503 508 R N -0.190 120.327 120.500 0.029 0.000 2.712 508 R HA 0.763 5.061 4.340 -0.069 0.000 0.272 508 R C -2.086 174.235 176.300 0.035 0.000 1.032 508 R CA -1.067 55.051 56.100 0.030 0.000 0.874 508 R CB 0.842 31.166 30.300 0.041 0.000 1.256 508 R HN 0.091 nan 8.270 nan 0.000 0.468 509 A N 0.845 123.685 122.820 0.034 0.000 2.330 509 A HA 0.703 4.982 4.320 -0.069 0.000 0.327 509 A C -0.895 176.739 177.584 0.084 0.000 1.155 509 A CA -0.626 51.441 52.037 0.050 0.000 0.803 509 A CB 1.857 20.872 19.000 0.026 0.000 1.208 509 A HN 0.612 nan 8.150 nan 0.000 0.477 510 S N 1.452 117.237 115.700 0.142 0.000 2.614 510 S HA 0.596 5.024 4.470 -0.069 0.000 0.288 510 S C -1.363 173.425 174.600 0.313 0.000 1.137 510 S CA -0.450 57.882 58.200 0.221 0.000 0.992 510 S CB 0.743 64.109 63.200 0.278 0.000 1.026 510 S HN 1.117 nan 8.310 nan 0.000 0.486 511 L N 4.908 126.360 121.223 0.381 0.000 2.334 511 L HA 0.928 5.227 4.340 -0.069 0.000 0.276 511 L C -0.515 176.723 176.870 0.613 0.000 1.014 511 L CA 0.225 55.330 54.840 0.441 0.000 0.815 511 L CB 1.986 44.251 42.059 0.343 0.000 1.268 511 L HN 0.775 nan 8.230 nan 0.000 0.428 512 S N 2.260 118.251 115.700 0.485 0.000 2.607 512 S HA 1.030 5.458 4.470 -0.069 0.000 0.273 512 S C -0.300 174.337 174.600 0.061 0.000 1.148 512 S CA -0.122 58.296 58.200 0.364 0.000 0.833 512 S CB 1.397 64.941 63.200 0.572 0.000 1.130 512 S HN 1.869 nan 8.310 nan 0.000 0.470 513 G N 0.872 109.540 108.800 -0.220 0.000 2.342 513 G HA2 0.060 3.978 3.960 -0.069 0.000 0.220 513 G HA3 0.060 3.978 3.960 -0.069 0.000 0.220 513 G C -1.783 172.730 174.900 -0.645 0.000 1.243 513 G CA -0.284 44.260 45.100 -0.928 0.000 1.083 513 G HN 0.764 nan 8.290 nan 0.000 0.500 514 D N 1.587 121.666 120.400 -0.534 0.000 2.896 514 D HA 0.426 5.025 4.640 -0.069 0.000 0.240 514 D C 0.166 176.488 176.300 0.036 0.000 1.193 514 D CA 0.476 54.350 54.000 -0.210 0.000 0.983 514 D CB 0.049 40.848 40.800 -0.003 0.000 1.074 514 D HN 0.362 nan 8.370 nan 0.000 0.496 515 L N 0.462 121.724 121.223 0.066 0.000 2.386 515 L HA 0.533 4.831 4.340 -0.069 0.000 0.271 515 L C 0.132 177.086 176.870 0.140 0.000 0.993 515 L CA -1.191 53.683 54.840 0.056 0.000 0.819 515 L CB 2.248 44.247 42.059 -0.099 0.000 1.294 515 L HN -0.115 nan 8.230 nan 0.000 0.414 516 V N -1.123 118.729 119.914 -0.103 0.000 3.113 516 V HA 0.601 4.679 4.120 -0.069 0.000 0.316 516 V C 0.079 175.941 176.094 -0.387 0.000 1.125 516 V CA -0.926 61.159 62.300 -0.359 0.000 1.026 516 V CB 1.583 32.932 31.823 -0.790 0.000 1.080 516 V HN 0.773 nan 8.190 nan 0.000 0.444 517 F N -0.065 119.828 119.950 -0.095 0.000 3.067 517 F HA -0.184 4.302 4.527 -0.069 0.000 0.279 517 F C 0.887 176.564 175.800 -0.205 0.000 0.945 517 F CA 0.479 58.397 58.000 -0.136 0.000 0.948 517 F CB -2.048 36.882 39.000 -0.115 0.000 0.898 517 F HN 0.924 nan 8.300 nan 0.000 0.746 518 T N -0.918 113.548 114.554 -0.147 0.000 2.913 518 T HA 0.683 4.991 4.350 -0.069 0.000 0.287 518 T C -0.173 174.385 174.700 -0.237 0.000 1.008 518 T CA -0.774 61.169 62.100 -0.263 0.000 1.067 518 T CB 2.664 71.281 68.868 -0.418 0.000 0.996 518 T HN 0.504 nan 8.240 nan 0.000 0.513 519 R N 1.648 122.020 120.500 -0.214 0.000 2.515 519 R HA 0.555 4.854 4.340 -0.069 0.000 0.278 519 R C -1.830 174.385 176.300 -0.141 0.000 1.107 519 R CA -0.690 55.311 56.100 -0.165 0.000 0.945 519 R CB 1.224 31.451 30.300 -0.122 0.000 1.219 519 R HN 0.739 nan 8.270 nan 0.000 0.434 520 L N 3.129 124.275 121.223 -0.128 0.000 2.329 520 L HA 0.662 4.960 4.340 -0.069 0.000 0.279 520 L C -0.628 176.175 176.870 -0.112 0.000 1.014 520 L CA -0.585 54.196 54.840 -0.098 0.000 0.814 520 L CB 2.538 44.549 42.059 -0.080 0.000 1.257 520 L HN 0.734 nan 8.230 nan 0.000 0.424 521 T N 3.207 117.687 114.554 -0.122 0.000 2.956 521 T HA 0.433 4.741 4.350 -0.069 0.000 0.312 521 T C -0.901 173.647 174.700 -0.253 0.000 1.151 521 T CA -0.526 61.432 62.100 -0.236 0.000 1.024 521 T CB 2.154 70.828 68.868 -0.324 0.000 1.140 521 T HN 0.439 nan 8.240 nan 0.000 0.473 522 M N 3.059 122.472 119.600 -0.313 0.000 2.311 522 M HA 0.519 4.958 4.480 -0.069 0.000 0.325 522 M C -1.875 174.209 176.300 -0.359 0.000 1.061 522 M CA -0.758 54.408 55.300 -0.222 0.000 0.957 522 M CB 1.216 33.757 32.600 -0.099 0.000 1.646 522 M HN 0.699 nan 8.290 nan 0.000 0.434 523 Y N 5.608 125.908 120.300 -0.000 0.000 2.331 523 Y HA 0.453 4.961 4.550 -0.069 0.000 0.338 523 Y C -1.900 174.005 175.900 0.008 0.000 0.992 523 Y CA -1.961 56.140 58.100 0.002 0.000 1.121 523 Y CB 0.644 39.104 38.460 0.001 0.000 1.184 523 Y HN 0.467 nan 8.280 nan 0.000 0.469 524 P HA 0.050 nan 4.420 nan 0.000 0.269 524 P C -2.617 174.740 177.300 0.095 0.000 1.215 524 P CA -1.285 61.869 63.100 0.089 0.000 0.780 524 P CB 0.215 31.953 31.700 0.064 0.000 0.898 525 P HA 0.137 nan 4.420 nan 0.000 0.264 525 P C 0.888 178.215 177.300 0.044 0.000 1.183 525 P CA 0.882 64.015 63.100 0.055 0.000 0.763 525 P CB -0.083 31.643 31.700 0.045 0.000 0.807 526 G N 1.727 110.547 108.800 0.033 0.000 3.658 526 G HA2 -0.103 3.816 3.960 -0.069 0.000 0.220 526 G HA3 -0.103 3.816 3.960 -0.069 0.000 0.220 526 G C 0.111 175.014 174.900 0.005 0.000 0.917 526 G CA 0.156 45.267 45.100 0.019 0.000 0.865 526 G HN 0.537 nan 8.290 nan 0.000 0.652 527 D N 0.451 120.850 120.400 -0.002 0.000 2.772 527 D HA -0.128 4.470 4.640 -0.069 0.000 0.233 527 D C 0.027 176.300 176.300 -0.045 0.000 1.143 527 D CA 1.359 55.344 54.000 -0.026 0.000 0.700 527 D CB -0.269 40.520 40.800 -0.018 0.000 1.076 527 D HN 0.461 nan 8.370 nan 0.000 0.430 528 P HA -0.108 nan 4.420 nan 0.000 0.219 528 P C 0.659 177.892 177.300 -0.112 0.000 1.154 528 P CA 0.435 63.506 63.100 -0.049 0.000 0.826 528 P CB -0.052 31.645 31.700 -0.005 0.000 0.795 529 R N 1.281 121.644 120.500 -0.228 0.000 2.756 529 R HA 0.200 4.498 4.340 -0.069 0.000 0.264 529 R C -2.159 174.013 176.300 -0.213 0.000 1.026 529 R CA -1.375 54.499 56.100 -0.377 0.000 1.121 529 R CB -1.742 28.149 30.300 -0.682 0.000 0.999 529 R HN 0.023 nan 8.270 nan 0.000 0.449 530 P HA -0.090 nan 4.420 nan 0.000 0.262 530 P C 0.553 177.794 177.300 -0.098 0.000 1.182 530 P CA 0.188 63.222 63.100 -0.110 0.000 0.761 530 P CB 0.672 32.317 31.700 -0.092 0.000 0.795 531 T N 1.844 116.357 114.554 -0.067 0.000 2.649 531 T HA -0.120 4.189 4.350 -0.069 0.000 0.268 531 T C 0.460 175.130 174.700 -0.050 0.000 1.036 531 T CA 1.840 63.908 62.100 -0.053 0.000 1.157 531 T CB -0.425 68.421 68.868 -0.036 0.000 0.861 531 T HN 0.506 nan 8.240 nan 0.000 0.445 532 T N 2.208 116.735 114.554 -0.045 0.000 2.809 532 T HA 0.593 4.901 4.350 -0.069 0.000 0.284 532 T C -1.160 173.516 174.700 -0.040 0.000 0.992 532 T CA -0.670 61.409 62.100 -0.036 0.000 0.957 532 T CB 1.627 70.481 68.868 -0.024 0.000 0.942 532 T HN -0.031 nan 8.240 nan 0.000 0.439 533 L N 4.174 125.374 121.223 -0.040 0.000 2.260 533 L HA 0.526 4.825 4.340 -0.069 0.000 0.289 533 L C -0.391 176.471 176.870 -0.012 0.000 1.057 533 L CA -0.033 54.786 54.840 -0.034 0.000 0.811 533 L CB 0.487 42.524 42.059 -0.037 0.000 1.184 533 L HN 0.518 nan 8.230 nan 0.000 0.429 534 L N 5.382 126.598 121.223 -0.012 0.000 2.333 534 L HA 0.671 4.969 4.340 -0.069 0.000 0.269 534 L C -2.004 174.866 176.870 -0.001 0.000 1.010 534 L CA -1.857 52.982 54.840 -0.001 0.000 0.818 534 L CB 2.014 44.070 42.059 -0.004 0.000 1.306 534 L HN 0.439 nan 8.230 nan 0.000 0.430 535 P HA 0.268 nan 4.420 nan 0.000 0.276 535 P C -2.628 174.670 177.300 -0.004 0.000 1.244 535 P CA -1.227 61.874 63.100 0.002 0.000 0.801 535 P CB -0.217 31.501 31.700 0.031 0.000 1.006 536 P HA 0.218 nan 4.420 nan 0.000 0.272 536 P C -2.194 175.105 177.300 -0.003 0.000 1.230 536 P CA -1.040 62.050 63.100 -0.017 0.000 0.788 536 P CB -0.972 30.706 31.700 -0.036 0.000 0.949 537 P HA 0.208 nan 4.420 nan 0.000 0.275 537 P C -0.861 176.443 177.300 0.007 0.000 1.270 537 P CA -0.322 62.782 63.100 0.007 0.000 0.791 537 P CB 0.301 32.003 31.700 0.002 0.000 1.089 538 A N -0.201 122.630 122.820 0.018 0.000 2.292 538 A HA 0.614 4.892 4.320 -0.069 0.000 0.319 538 A C 0.167 177.756 177.584 0.009 0.000 1.206 538 A CA -0.588 51.461 52.037 0.020 0.000 0.835 538 A CB 0.196 19.220 19.000 0.040 0.000 1.164 538 A HN 0.630 nan 8.150 nan 0.000 0.505 539 A N 3.764 126.583 122.820 -0.001 0.000 2.388 539 A HA 0.577 4.855 4.320 -0.069 0.000 0.257 539 A C -1.460 176.128 177.584 0.007 0.000 1.095 539 A CA -1.230 50.805 52.037 -0.005 0.000 0.791 539 A CB -0.158 18.831 19.000 -0.019 0.000 1.029 539 A HN 0.600 nan 8.150 nan 0.000 0.489 540 P HA -0.116 nan 4.420 nan 0.000 0.215 540 P C 0.486 177.795 177.300 0.016 0.000 1.153 540 P CA 0.622 63.729 63.100 0.013 0.000 0.853 540 P CB 0.003 31.708 31.700 0.009 0.000 0.788 541 L N 1.801 123.031 121.223 0.012 0.000 2.515 541 L HA 0.085 4.384 4.340 -0.069 0.000 0.281 541 L C -0.255 176.628 176.870 0.022 0.000 1.131 541 L CA 0.250 55.100 54.840 0.016 0.000 0.905 541 L CB -0.564 41.501 42.059 0.011 0.000 1.246 541 L HN -0.054 nan 8.230 nan 0.000 0.463 542 D N 3.130 123.551 120.400 0.034 0.000 2.891 542 D HA 0.093 4.692 4.640 -0.069 0.000 0.312 542 D C -0.349 175.991 176.300 0.067 0.000 1.354 542 D CA -0.323 53.706 54.000 0.048 0.000 0.838 542 D CB 0.032 40.859 40.800 0.046 0.000 1.117 542 D HN 0.159 nan 8.370 nan 0.000 0.473 543 V N 1.458 121.413 119.914 0.068 0.000 2.313 543 V HA 0.189 4.267 4.120 -0.069 0.000 0.252 543 V C 0.679 176.843 176.094 0.117 0.000 1.112 543 V CA -0.463 61.883 62.300 0.076 0.000 0.984 543 V CB -0.166 31.693 31.823 0.060 0.000 1.157 543 V HN 0.271 nan 8.190 nan 0.000 0.493 544 I N 7.917 128.556 120.570 0.114 0.000 2.396 544 I HA 0.266 4.394 4.170 -0.069 0.000 0.289 544 I C -1.831 174.304 176.117 0.030 0.000 1.056 544 I CA -1.731 59.638 61.300 0.116 0.000 1.365 544 I CB 1.235 39.293 38.000 0.097 0.000 1.407 544 I HN 0.389 nan 8.210 nan 0.000 0.509 545 P HA 0.048 nan 4.420 nan 0.000 0.269 545 P C -1.021 176.223 177.300 -0.094 0.000 1.209 545 P CA -0.209 62.856 63.100 -0.058 0.000 0.776 545 P CB 0.440 32.079 31.700 -0.102 0.000 0.876 546 D N 1.699 122.064 120.400 -0.059 0.000 2.631 546 D HA 0.241 4.839 4.640 -0.069 0.000 0.227 546 D C 1.266 177.495 176.300 -0.118 0.000 1.146 546 D CA -0.091 53.882 54.000 -0.045 0.000 1.009 546 D CB -0.255 40.547 40.800 0.004 0.000 1.057 546 D HN 0.258 nan 8.370 nan 0.000 0.509 547 A N 0.314 122.956 122.820 -0.297 0.000 2.066 547 A HA -0.132 4.147 4.320 -0.069 0.000 0.218 547 A C 0.794 178.075 177.584 -0.506 0.000 1.157 547 A CA 0.981 52.689 52.037 -0.548 0.000 0.670 547 A CB -0.181 18.231 19.000 -0.980 0.000 0.804 547 A HN 0.411 nan 8.150 nan 0.000 0.453 548 Y N -2.197 118.171 120.300 0.113 0.000 2.432 548 Y HA 0.367 4.877 4.550 -0.067 0.000 0.252 548 Y C 0.114 176.194 175.900 0.299 0.000 1.097 548 Y CA -0.706 57.532 58.100 0.231 0.000 1.250 548 Y CB 0.616 39.274 38.460 0.331 0.000 1.245 548 Y HN -0.042 nan 8.280 nan 0.000 0.522 549 V N 1.883 121.969 119.914 0.287 0.000 2.588 549 V HA 0.424 4.502 4.120 -0.069 0.000 0.304 549 V C -1.263 174.930 176.094 0.165 0.000 1.042 549 V CA -0.918 61.523 62.300 0.236 0.000 0.877 549 V CB 2.400 34.306 31.823 0.139 0.000 0.996 549 V HN -0.052 nan 8.190 nan 0.000 0.425 550 L N 4.738 126.068 121.223 0.178 0.000 2.325 550 L HA 0.523 4.822 4.340 -0.069 0.000 0.281 550 L C -0.085 176.844 176.870 0.098 0.000 1.004 550 L CA 0.067 54.967 54.840 0.100 0.000 0.823 550 L CB 1.494 43.583 42.059 0.049 0.000 1.236 550 L HN 0.758 nan 8.230 nan 0.000 0.415 551 N N 5.383 124.101 118.700 0.030 0.000 2.472 551 N HA 0.308 5.006 4.740 -0.069 0.000 0.277 551 N C -1.268 174.094 175.510 -0.245 0.000 1.081 551 N CA -0.452 52.492 53.050 -0.177 0.000 0.973 551 N CB 0.742 39.161 38.487 -0.113 0.000 1.105 551 N HN 0.677 nan 8.380 nan 0.000 0.470 552 L N 6.162 127.168 121.223 -0.361 0.000 2.371 552 L HA 0.355 4.653 4.340 -0.069 0.000 0.262 552 L C -1.432 175.272 176.870 -0.277 0.000 1.054 552 L CA -1.641 52.996 54.840 -0.338 0.000 0.924 552 L CB 1.490 43.360 42.059 -0.315 0.000 1.295 552 L HN 0.469 nan 8.230 nan 0.000 0.441 553 P HA -0.142 nan 4.420 nan 0.000 0.218 553 P C 1.025 178.254 177.300 -0.118 0.000 1.148 553 P CA 1.290 64.299 63.100 -0.150 0.000 0.822 553 P CB 0.055 31.705 31.700 -0.083 0.000 0.784 554 T N -4.744 109.752 114.554 -0.097 0.000 3.215 554 T HA 0.526 4.834 4.350 -0.069 0.000 0.271 554 T C 1.004 175.656 174.700 -0.081 0.000 1.012 554 T CA 0.037 62.094 62.100 -0.072 0.000 0.899 554 T CB -0.395 68.454 68.868 -0.031 0.000 1.089 554 T HN 0.320 nan 8.240 nan 0.000 0.552 555 G N 1.911 110.640 108.800 -0.119 0.000 2.564 555 G HA2 -0.101 3.817 3.960 -0.069 0.000 0.273 555 G HA3 -0.101 3.817 3.960 -0.069 0.000 0.273 555 G C -0.841 174.024 174.900 -0.058 0.000 1.242 555 G CA -0.195 44.843 45.100 -0.103 0.000 0.951 555 G HN 0.565 nan 8.290 nan 0.000 0.564 556 L N 1.381 122.592 121.223 -0.020 0.000 2.334 556 L HA 0.772 5.071 4.340 -0.069 0.000 0.276 556 L C 1.059 177.940 176.870 0.019 0.000 1.014 556 L CA 0.137 54.997 54.840 0.034 0.000 0.815 556 L CB 1.530 43.643 42.059 0.090 0.000 1.268 556 L HN 1.261 nan 8.230 nan 0.000 0.428 557 T N 0.288 114.872 114.554 0.049 0.000 2.932 557 T HA 0.747 5.056 4.350 -0.069 0.000 0.289 557 T C -2.781 171.957 174.700 0.064 0.000 1.039 557 T CA -2.383 59.739 62.100 0.037 0.000 1.024 557 T CB 1.706 70.597 68.868 0.038 0.000 1.090 557 T HN 0.236 nan 8.240 nan 0.000 0.496 558 P HA 0.178 nan 4.420 nan 0.000 0.266 558 P C 0.219 177.565 177.300 0.076 0.000 1.193 558 P CA 0.130 63.280 63.100 0.083 0.000 0.770 558 P CB 0.112 31.853 31.700 0.068 0.000 0.836 559 R N -1.980 118.572 120.500 0.086 0.000 3.804 559 R HA -0.096 4.203 4.340 -0.069 0.000 0.459 559 R C -0.208 176.143 176.300 0.085 0.000 1.009 559 R CA 0.669 56.813 56.100 0.074 0.000 1.210 559 R CB -2.969 27.361 30.300 0.050 0.000 1.860 559 R HN 0.465 nan 8.270 nan 0.000 0.526 560 T N 1.573 116.197 114.554 0.116 0.000 2.897 560 T HA 0.425 4.733 4.350 -0.069 0.000 0.294 560 T C -0.060 174.728 174.700 0.147 0.000 1.004 560 T CA -0.285 61.898 62.100 0.138 0.000 1.106 560 T CB 1.391 70.372 68.868 0.187 0.000 0.949 560 T HN 0.126 nan 8.240 nan 0.000 0.520 561 L N 4.599 125.897 121.223 0.126 0.000 2.298 561 L HA 0.539 4.837 4.340 -0.069 0.000 0.284 561 L C -1.160 175.793 176.870 0.139 0.000 1.013 561 L CA -0.435 54.476 54.840 0.118 0.000 0.824 561 L CB 0.665 42.770 42.059 0.078 0.000 1.221 561 L HN 0.556 nan 8.230 nan 0.000 0.418 562 L N 4.789 126.097 121.223 0.142 0.000 2.275 562 L HA 0.557 4.855 4.340 -0.069 0.000 0.288 562 L C -0.163 176.771 176.870 0.106 0.000 1.046 562 L CA -0.337 54.585 54.840 0.137 0.000 0.805 562 L CB 1.457 43.584 42.059 0.113 0.000 1.193 562 L HN 0.565 nan 8.230 nan 0.000 0.426 563 T N 2.754 117.376 114.554 0.113 0.000 2.791 563 T HA 0.474 4.782 4.350 -0.069 0.000 0.288 563 T C -0.302 174.472 174.700 0.124 0.000 0.999 563 T CA -0.415 61.752 62.100 0.112 0.000 0.952 563 T CB 1.680 70.614 68.868 0.109 0.000 0.938 563 T HN 0.175 nan 8.240 nan 0.000 0.444 564 V N 4.621 124.619 119.914 0.141 0.000 2.378 564 V HA 0.607 4.686 4.120 -0.069 0.000 0.288 564 V C 0.398 176.599 176.094 0.178 0.000 1.016 564 V CA -0.770 61.624 62.300 0.156 0.000 0.840 564 V CB 1.583 33.515 31.823 0.182 0.000 0.994 564 V HN 1.078 nan 8.190 nan 0.000 0.431 565 T N 1.436 116.018 114.554 0.047 0.000 2.912 565 T HA 0.967 5.275 4.350 -0.069 0.000 0.288 565 T C -0.041 174.404 174.700 -0.425 0.000 1.030 565 T CA -0.371 61.630 62.100 -0.164 0.000 1.020 565 T CB 2.207 71.028 68.868 -0.078 0.000 1.056 565 T HN 1.216 nan 8.240 nan 0.000 0.480 566 G N 0.235 108.466 108.800 -0.948 0.000 2.368 566 G HA2 0.524 4.443 3.960 -0.069 0.000 0.293 566 G HA3 0.524 4.443 3.960 -0.069 0.000 0.293 566 G C -1.445 172.850 174.900 -1.008 0.000 1.467 566 G CA -0.854 43.718 45.100 -0.880 0.000 0.804 566 G HN 0.823 nan 8.290 nan 0.000 0.535 567 T N 2.562 116.837 114.554 -0.465 0.000 2.890 567 T HA 0.629 4.937 4.350 -0.069 0.000 0.295 567 T C -2.820 171.837 174.700 -0.072 0.000 0.993 567 T CA -0.871 61.109 62.100 -0.199 0.000 0.979 567 T CB 2.258 71.062 68.868 -0.107 0.000 0.967 567 T HN 0.352 nan 8.240 nan 0.000 0.441 568 P HA 0.194 nan 4.420 nan 0.000 0.271 568 P C 0.495 177.765 177.300 -0.050 0.000 1.216 568 P CA -0.344 62.747 63.100 -0.015 0.000 0.776 568 P CB 0.202 31.885 31.700 -0.028 0.000 0.881 569 T N 0.598 115.125 114.554 -0.045 0.000 2.813 569 T HA 0.173 4.482 4.350 -0.069 0.000 0.297 569 T C -1.744 172.920 174.700 -0.060 0.000 1.036 569 T CA -1.376 60.723 62.100 -0.003 0.000 1.044 569 T CB -0.342 68.581 68.868 0.092 0.000 0.993 569 T HN 0.185 nan 8.240 nan 0.000 0.535 570 P HA 0.064 nan 4.420 nan 0.000 0.218 570 P C 0.786 178.054 177.300 -0.053 0.000 1.148 570 P CA 0.984 64.061 63.100 -0.037 0.000 0.822 570 P CB -0.010 31.680 31.700 -0.018 0.000 0.784 571 L N -1.851 119.341 121.223 -0.052 0.000 3.062 571 L HA 0.371 4.670 4.340 -0.069 0.000 0.255 571 L C 0.510 177.350 176.870 -0.051 0.000 1.274 571 L CA -0.893 53.921 54.840 -0.044 0.000 1.047 571 L CB -0.288 41.755 42.059 -0.027 0.000 1.402 571 L HN -0.158 nan 8.230 nan 0.000 0.550 572 A N 0.411 123.157 122.820 -0.124 0.000 2.548 572 A HA 0.059 4.338 4.320 -0.069 0.000 0.247 572 A C 1.075 178.721 177.584 0.103 0.000 1.067 572 A CA 0.210 52.207 52.037 -0.068 0.000 0.757 572 A CB 0.254 19.041 19.000 -0.356 0.000 0.996 572 A HN 0.554 nan 8.150 nan 0.000 0.504 573 E N 1.029 121.526 120.200 0.494 0.000 2.216 573 E HA 0.273 4.582 4.350 -0.069 0.000 0.192 573 E C -0.271 176.667 176.600 0.562 0.000 0.973 573 E CA 0.796 57.492 56.400 0.492 0.000 0.851 573 E CB 0.262 30.286 29.700 0.541 0.000 0.804 573 E HN 0.815 nan 8.360 nan 0.000 0.477 574 F N -0.138 119.937 119.950 0.208 0.000 2.769 574 F HA 0.461 4.952 4.527 -0.060 0.000 0.313 574 F C -1.885 173.912 175.800 -0.006 0.000 1.146 574 F CA -1.735 56.294 58.000 0.048 0.000 0.934 574 F CB 0.779 39.706 39.000 -0.121 0.000 1.283 574 F HN -0.148 nan 8.300 nan 0.000 0.443 575 F N 1.127 120.893 119.950 -0.305 0.000 2.643 575 F HA 0.917 5.404 4.527 -0.067 0.000 0.314 575 F C -1.989 173.606 175.800 -0.340 0.000 1.096 575 F CA -1.642 56.034 58.000 -0.539 0.000 0.953 575 F CB 1.788 40.547 39.000 -0.402 0.000 1.345 575 F HN 0.548 nan 8.300 nan 0.000 0.468 576 I N 2.282 122.629 120.570 -0.372 0.000 2.582 576 I HA 0.562 4.690 4.170 -0.069 0.000 0.292 576 I C -1.304 174.601 176.117 -0.354 0.000 1.066 576 I CA -1.248 59.721 61.300 -0.551 0.000 1.053 576 I CB 2.338 39.845 38.000 -0.821 0.000 1.241 576 I HN 0.507 nan 8.210 nan 0.000 0.421 577 V N 5.167 125.009 119.914 -0.120 0.000 2.448 577 V HA 0.462 4.541 4.120 -0.069 0.000 0.295 577 V C -0.542 175.577 176.094 0.041 0.000 1.025 577 V CA -0.705 61.619 62.300 0.040 0.000 0.859 577 V CB 1.713 33.639 31.823 0.172 0.000 0.988 577 V HN 0.614 nan 8.190 nan 0.000 0.431 578 N N 3.777 122.559 118.700 0.136 0.000 2.342 578 N HA 0.612 5.310 4.740 -0.069 0.000 0.293 578 N C -1.157 174.469 175.510 0.193 0.000 1.026 578 N CA -0.523 52.655 53.050 0.213 0.000 0.857 578 N CB 2.205 40.909 38.487 0.362 0.000 1.256 578 N HN 0.393 nan 8.380 nan 0.000 0.484 579 L N 2.317 123.609 121.223 0.115 0.000 2.257 579 L HA 0.495 4.794 4.340 -0.069 0.000 0.290 579 L C -0.055 176.919 176.870 0.173 0.000 1.044 579 L CA -0.767 54.142 54.840 0.116 0.000 0.810 579 L CB 1.017 43.070 42.059 -0.009 0.000 1.193 579 L HN 0.320 nan 8.230 nan 0.000 0.425 580 V N 0.007 120.063 119.914 0.237 0.000 2.962 580 V HA 0.478 4.556 4.120 -0.069 0.000 0.313 580 V C 0.449 176.763 176.094 0.366 0.000 1.099 580 V CA -0.740 61.703 62.300 0.239 0.000 0.971 580 V CB 1.680 33.638 31.823 0.225 0.000 1.028 580 V HN 0.505 nan 8.190 nan 0.000 0.430 581 Y N 1.229 121.590 120.300 0.103 0.000 2.184 581 Y HA 0.112 4.622 4.550 -0.067 0.000 0.290 581 Y C 1.190 177.193 175.900 0.173 0.000 1.129 581 Y CA 1.087 59.242 58.100 0.092 0.000 1.144 581 Y CB -0.071 38.407 38.460 0.030 0.000 0.995 581 Y HN 0.928 nan 8.280 nan 0.000 0.513 582 D N -0.751 119.839 120.400 0.317 0.000 2.619 582 D HA 0.248 4.847 4.640 -0.069 0.000 0.241 582 D C -1.117 175.236 176.300 0.088 0.000 1.087 582 D CA -0.743 53.396 54.000 0.232 0.000 0.851 582 D CB 2.369 43.241 40.800 0.121 0.000 1.474 582 D HN -0.045 nan 8.370 nan 0.000 0.478 583 L N 2.760 123.843 121.223 -0.233 0.000 2.315 583 L HA 0.301 4.599 4.340 -0.069 0.000 0.283 583 L C -0.586 176.203 176.870 -0.135 0.000 1.089 583 L CA 0.492 55.099 54.840 -0.387 0.000 0.833 583 L CB -0.058 41.376 42.059 -1.041 0.000 1.170 583 L HN 0.517 nan 8.230 nan 0.000 0.442 584 H N 2.870 121.852 119.070 -0.148 0.000 3.014 584 H HA 0.104 4.617 4.556 -0.071 0.000 0.337 584 H C -0.243 175.028 175.328 -0.095 0.000 1.320 584 H CA -0.294 55.659 56.048 -0.158 0.000 1.128 584 H CB 1.186 30.798 29.762 -0.250 0.000 1.862 584 H HN 0.616 nan 8.280 nan 0.000 0.536 585 Y N 1.013 121.246 120.300 -0.111 0.000 2.352 585 Y HA 0.062 4.569 4.550 -0.072 0.000 0.292 585 Y C 0.288 176.198 175.900 0.017 0.000 1.136 585 Y CA 1.033 59.085 58.100 -0.079 0.000 1.227 585 Y CB 0.172 38.551 38.460 -0.135 0.000 0.991 585 Y HN 0.371 nan 8.280 nan 0.000 0.545 586 D N 0.474 120.856 120.400 -0.031 0.000 2.735 586 D HA 0.137 4.735 4.640 -0.069 0.000 0.291 586 D C -1.047 175.102 176.300 -0.252 0.000 1.205 586 D CA -0.260 53.691 54.000 -0.082 0.000 0.777 586 D CB 0.408 41.168 40.800 -0.067 0.000 1.234 586 D HN 0.151 nan 8.370 nan 0.000 0.520 587 S N 1.349 116.950 115.700 -0.165 0.000 2.549 587 S HA 0.082 4.510 4.470 -0.069 0.000 0.283 587 S C 1.389 175.799 174.600 -0.317 0.000 1.320 587 S CA -0.173 57.872 58.200 -0.258 0.000 1.058 587 S CB 0.749 63.903 63.200 -0.077 0.000 0.882 587 S HN 0.296 nan 8.310 nan 0.000 0.498 588 K N 2.977 123.169 120.400 -0.348 0.000 2.243 588 K HA 0.102 4.380 4.320 -0.069 0.000 0.201 588 K C -0.112 176.257 176.600 -0.384 0.000 1.051 588 K CA 0.475 56.554 56.287 -0.347 0.000 0.970 588 K CB -0.117 32.216 32.500 -0.278 0.000 0.755 588 K HN 0.536 nan 8.250 nan 0.000 0.465 589 N N 1.282 119.763 118.700 -0.364 0.000 2.626 589 N HA 0.150 4.849 4.740 -0.069 0.000 0.249 589 N C -1.271 173.967 175.510 -0.453 0.000 1.021 589 N CA -0.130 52.608 53.050 -0.518 0.000 0.886 589 N CB 2.081 40.094 38.487 -0.790 0.000 1.149 589 N HN -0.239 nan 8.380 nan 0.000 0.517 590 V N 1.753 121.439 119.914 -0.379 0.000 2.328 590 V HA 0.325 4.403 4.120 -0.069 0.000 0.278 590 V C 1.269 177.324 176.094 -0.065 0.000 1.021 590 V CA -0.468 61.730 62.300 -0.170 0.000 0.838 590 V CB 1.055 32.798 31.823 -0.132 0.000 0.999 590 V HN 0.628 nan 8.190 nan 0.000 0.447 591 A N 4.979 127.822 122.820 0.038 0.000 1.930 591 A HA 0.230 4.509 4.320 -0.069 0.000 0.215 591 A C 0.580 178.358 177.584 0.323 0.000 1.176 591 A CA 1.167 53.332 52.037 0.214 0.000 0.632 591 A CB 0.052 19.243 19.000 0.318 0.000 0.819 591 A HN 0.631 nan 8.150 nan 0.000 0.445 592 L N -1.074 120.217 121.223 0.114 0.000 2.476 592 L HA 0.492 4.791 4.340 -0.069 0.000 0.269 592 L C -1.285 175.607 176.870 0.037 0.000 0.965 592 L CA -0.575 54.228 54.840 -0.061 0.000 0.845 592 L CB 1.821 43.641 42.059 -0.399 0.000 1.259 592 L HN 0.339 nan 8.230 nan 0.000 0.403 593 H N 4.786 123.829 119.070 -0.046 0.000 2.638 593 H HA 0.450 4.964 4.556 -0.069 0.000 0.303 593 H C -1.802 173.491 175.328 -0.059 0.000 1.034 593 H CA -0.375 55.700 56.048 0.046 0.000 1.225 593 H CB 0.741 30.660 29.762 0.262 0.000 1.394 593 H HN 0.505 nan 8.280 nan 0.000 0.477 594 F N 5.935 125.606 119.950 -0.466 0.000 2.361 594 F HA 0.350 4.837 4.527 -0.066 0.000 0.364 594 F C -0.949 174.490 175.800 -0.602 0.000 1.120 594 F CA -0.731 56.996 58.000 -0.454 0.000 1.102 594 F CB 0.491 39.308 39.000 -0.304 0.000 1.183 594 F HN 0.524 nan 8.300 nan 0.000 0.476 595 N N 5.997 124.069 118.700 -1.047 0.000 2.483 595 N HA 0.369 5.067 4.740 -0.069 0.000 0.267 595 N C -1.879 173.095 175.510 -0.893 0.000 0.998 595 N CA -0.219 52.299 53.050 -0.888 0.000 0.918 595 N CB 1.762 39.858 38.487 -0.652 0.000 1.215 595 N HN 0.347 nan 8.380 nan 0.000 0.500 596 V N 1.825 121.153 119.914 -0.976 0.000 2.384 596 V HA 0.713 4.792 4.120 -0.069 0.000 0.287 596 V C 0.762 176.578 176.094 -0.463 0.000 1.020 596 V CA -0.846 60.909 62.300 -0.907 0.000 0.850 596 V CB 1.414 32.294 31.823 -1.571 0.000 0.987 596 V HN 0.670 nan 8.190 nan 0.000 0.436 597 G N 3.287 111.953 108.800 -0.223 0.000 2.461 597 G HA2 0.696 4.615 3.960 -0.069 0.000 0.323 597 G HA3 0.696 4.615 3.960 -0.069 0.000 0.323 597 G C -1.316 173.561 174.900 -0.039 0.000 1.229 597 G CA -0.415 44.689 45.100 0.008 0.000 0.941 597 G HN 0.387 nan 8.290 nan 0.000 0.477 598 F N 1.347 121.362 119.950 0.107 0.000 2.415 598 F HA 0.365 4.850 4.527 -0.071 0.000 0.348 598 F C 1.617 177.394 175.800 -0.037 0.000 1.119 598 F CA -0.526 57.487 58.000 0.023 0.000 1.069 598 F CB 2.438 41.509 39.000 0.119 0.000 1.124 598 F HN 0.526 nan 8.300 nan 0.000 0.472 599 T N -2.528 112.009 114.554 -0.029 0.000 3.001 599 T HA 0.277 4.586 4.350 -0.069 0.000 0.251 599 T C 0.393 175.087 174.700 -0.010 0.000 1.040 599 T CA 0.440 62.524 62.100 -0.027 0.000 0.985 599 T CB -0.095 68.695 68.868 -0.130 0.000 1.011 599 T HN 0.509 nan 8.240 nan 0.000 0.509 600 S N -0.143 115.555 115.700 -0.003 0.000 2.727 600 S HA 0.430 4.858 4.470 -0.069 0.000 0.278 600 S C -0.462 174.220 174.600 0.138 0.000 1.186 600 S CA -0.635 57.585 58.200 0.033 0.000 0.836 600 S CB 0.996 64.180 63.200 -0.026 0.000 1.186 600 S HN -0.121 nan 8.310 nan 0.000 0.499 601 D N 1.213 121.685 120.400 0.120 0.000 2.158 601 D HA 0.011 4.610 4.640 -0.069 0.000 0.197 601 D C 1.048 177.545 176.300 0.327 0.000 0.995 601 D CA 1.778 55.889 54.000 0.185 0.000 0.846 601 D CB -0.163 40.706 40.800 0.114 0.000 0.941 601 D HN 0.451 nan 8.370 nan 0.000 0.456 602 S N -1.178 114.638 115.700 0.192 0.000 2.780 602 S HA 0.158 4.586 4.470 -0.069 0.000 0.248 602 S C 0.279 174.822 174.600 -0.095 0.000 1.036 602 S CA -0.406 57.926 58.200 0.219 0.000 1.061 602 S CB 1.503 64.800 63.200 0.162 0.000 1.037 602 S HN -0.027 nan 8.310 nan 0.000 0.584 603 K N 0.517 120.600 120.400 -0.529 0.000 2.482 603 K HA 0.782 5.061 4.320 -0.069 0.000 0.257 603 K C 0.108 175.857 176.600 -1.419 0.000 0.969 603 K CA -0.489 55.184 56.287 -1.024 0.000 0.842 603 K CB 2.114 34.341 32.500 -0.455 0.000 1.359 603 K HN 0.237 nan 8.250 nan 0.000 0.441 604 G N 0.480 108.416 108.800 -1.440 0.000 2.552 604 G HA2 0.196 4.114 3.960 -0.069 0.000 0.137 604 G HA3 0.196 4.114 3.960 -0.069 0.000 0.137 604 G C -1.680 172.792 174.900 -0.713 0.000 1.135 604 G CA -0.576 43.961 45.100 -0.939 0.000 1.047 604 G HN 0.548 nan 8.290 nan 0.000 0.501 605 H N -0.479 118.535 119.070 -0.094 0.000 2.689 605 H HA 0.705 5.223 4.556 -0.064 0.000 0.346 605 H C -0.637 174.639 175.328 -0.086 0.000 1.037 605 H CA -0.428 55.584 56.048 -0.061 0.000 1.234 605 H CB 2.080 31.783 29.762 -0.099 0.000 1.572 605 H HN 0.392 nan 8.280 nan 0.000 0.524 606 I N 2.396 122.970 120.570 0.006 0.000 2.465 606 I HA 0.720 4.849 4.170 -0.069 0.000 0.291 606 I C -0.530 175.481 176.117 -0.177 0.000 1.014 606 I CA -0.740 60.436 61.300 -0.208 0.000 1.093 606 I CB 1.807 39.669 38.000 -0.229 0.000 1.267 606 I HN 0.658 nan 8.210 nan 0.000 0.431 607 A N 4.770 127.416 122.820 -0.289 0.000 2.549 607 A HA 0.732 5.010 4.320 -0.069 0.000 0.297 607 A C -1.397 176.062 177.584 -0.208 0.000 1.061 607 A CA -0.423 51.511 52.037 -0.171 0.000 0.690 607 A CB 1.572 20.502 19.000 -0.117 0.000 1.287 607 A HN 0.721 nan 8.150 nan 0.000 0.402 608 C N 1.682 120.932 119.300 -0.084 0.000 2.376 608 C HA 0.877 5.296 4.460 -0.069 0.000 0.335 608 C C 0.353 175.273 174.990 -0.116 0.000 1.229 608 C CA -0.347 58.556 59.018 -0.193 0.000 1.867 608 C CB 0.932 28.504 27.740 -0.279 0.000 2.319 608 C HN 0.916 nan 8.230 nan 0.000 0.515 609 N N 0.174 118.797 118.700 -0.129 0.000 2.853 609 N HA 0.827 5.526 4.740 -0.069 0.000 0.258 609 N C -1.490 174.212 175.510 0.319 0.000 1.444 609 N CA -0.249 52.931 53.050 0.216 0.000 0.837 609 N CB 2.076 40.727 38.487 0.273 0.000 1.489 609 N HN 0.869 nan 8.380 nan 0.000 0.529 610 A N 0.399 123.547 122.820 0.546 0.000 2.539 610 A HA 0.733 5.011 4.320 -0.069 0.000 0.296 610 A C -1.216 176.426 177.584 0.098 0.000 1.073 610 A CA -0.600 51.661 52.037 0.373 0.000 0.700 610 A CB 1.553 20.830 19.000 0.461 0.000 1.296 610 A HN 0.560 nan 8.150 nan 0.000 0.405 611 R N 1.577 121.861 120.500 -0.360 0.000 2.439 611 R HA 0.636 4.934 4.340 -0.069 0.000 0.310 611 R C -1.421 174.619 176.300 -0.433 0.000 0.955 611 R CA -0.352 55.318 56.100 -0.717 0.000 0.853 611 R CB 1.166 30.529 30.300 -1.561 0.000 1.171 611 R HN 0.816 nan 8.270 nan 0.000 0.449 612 M N 3.787 123.209 119.600 -0.297 0.000 2.114 612 M HA 0.170 4.609 4.480 -0.069 0.000 0.332 612 M C 0.007 176.181 176.300 -0.211 0.000 1.014 612 M CA -0.562 54.605 55.300 -0.221 0.000 0.956 612 M CB 1.569 34.102 32.600 -0.112 0.000 1.551 612 M HN 0.681 nan 8.290 nan 0.000 0.427 613 N N 2.583 121.150 118.700 -0.221 0.000 2.714 613 N HA -0.198 4.500 4.740 -0.069 0.000 0.252 613 N C 0.593 175.992 175.510 -0.186 0.000 1.014 613 N CA 1.668 54.616 53.050 -0.170 0.000 0.735 613 N CB -0.772 37.653 38.487 -0.103 0.000 0.924 613 N HN 1.136 nan 8.380 nan 0.000 0.540 614 G N -2.621 106.019 108.800 -0.267 0.000 2.225 614 G HA2 -0.264 3.654 3.960 -0.069 0.000 0.254 614 G HA3 -0.264 3.654 3.960 -0.069 0.000 0.254 614 G C 0.219 174.956 174.900 -0.272 0.000 0.988 614 G CA 0.521 45.460 45.100 -0.268 0.000 0.625 614 G HN 0.699 nan 8.290 nan 0.000 0.527 615 T N 0.965 115.373 114.554 -0.244 0.000 2.756 615 T HA 0.466 4.774 4.350 -0.069 0.000 0.290 615 T C -0.077 174.528 174.700 -0.159 0.000 0.985 615 T CA -0.350 61.665 62.100 -0.141 0.000 0.955 615 T CB 0.647 69.478 68.868 -0.060 0.000 0.930 615 T HN 0.301 nan 8.240 nan 0.000 0.451 616 W N 2.307 123.580 121.300 -0.046 0.000 2.190 616 W HA 0.468 5.089 4.660 -0.065 0.000 0.330 616 W C 1.211 177.727 176.519 -0.005 0.000 1.299 616 W CA -0.379 56.942 57.345 -0.039 0.000 1.215 616 W CB 0.514 29.935 29.460 -0.065 0.000 1.147 616 W HN 0.831 nan 8.180 nan 0.000 0.563 617 G N 0.998 109.998 108.800 0.333 0.000 2.535 617 G HA2 0.299 4.218 3.960 -0.069 0.000 0.282 617 G HA3 0.299 4.218 3.960 -0.069 0.000 0.282 617 G C -0.760 174.263 174.900 0.205 0.000 1.350 617 G CA -0.779 44.458 45.100 0.228 0.000 1.039 617 G HN 0.372 nan 8.290 nan 0.000 0.509 618 S N 0.477 116.267 115.700 0.149 0.000 2.465 618 S HA 0.192 4.621 4.470 -0.069 0.000 0.279 618 S C 0.222 174.900 174.600 0.130 0.000 1.201 618 S CA -0.310 57.953 58.200 0.105 0.000 1.053 618 S CB 0.725 63.968 63.200 0.073 0.000 0.953 618 S HN 0.504 nan 8.310 nan 0.000 0.488 619 E N 2.222 122.472 120.200 0.083 0.000 2.502 619 E HA -0.029 4.280 4.350 -0.069 0.000 0.261 619 E C -0.355 176.304 176.600 0.098 0.000 0.974 619 E CA 0.411 56.857 56.400 0.076 0.000 0.936 619 E CB 0.300 29.993 29.700 -0.010 0.000 0.926 619 E HN 0.375 nan 8.360 nan 0.000 0.459 620 I N 3.342 123.998 120.570 0.142 0.000 2.328 620 I HA 0.110 4.238 4.170 -0.069 0.000 0.287 620 I C 0.492 176.661 176.117 0.087 0.000 1.012 620 I CA -0.350 61.034 61.300 0.141 0.000 1.195 620 I CB 0.756 38.902 38.000 0.243 0.000 1.350 620 I HN 0.305 nan 8.210 nan 0.000 0.464 621 T N 5.658 120.245 114.554 0.054 0.000 2.918 621 T HA 0.365 4.674 4.350 -0.069 0.000 0.302 621 T C 0.354 175.083 174.700 0.048 0.000 1.045 621 T CA -0.140 61.979 62.100 0.032 0.000 1.114 621 T CB 1.460 70.344 68.868 0.027 0.000 0.965 621 T HN 0.277 nan 8.240 nan 0.000 0.540 622 V N 3.133 123.069 119.914 0.037 0.000 2.459 622 V HA 0.220 4.299 4.120 -0.069 0.000 0.295 622 V C 1.017 177.137 176.094 0.044 0.000 1.029 622 V CA -0.324 62.004 62.300 0.047 0.000 0.874 622 V CB 1.801 33.656 31.823 0.053 0.000 0.985 622 V HN 0.987 nan 8.190 nan 0.000 0.438 623 S N 2.422 118.147 115.700 0.042 0.000 2.345 623 S HA -0.079 4.349 4.470 -0.069 0.000 0.219 623 S C 0.739 175.369 174.600 0.049 0.000 1.031 623 S CA 0.866 59.090 58.200 0.040 0.000 0.984 623 S CB -0.093 63.125 63.200 0.030 0.000 0.874 623 S HN 0.976 nan 8.310 nan 0.000 0.451 624 D N -0.282 120.141 120.400 0.037 0.000 2.372 624 D HA 0.186 4.784 4.640 -0.069 0.000 0.243 624 D C -1.071 175.266 176.300 0.062 0.000 1.121 624 D CA 0.004 54.027 54.000 0.037 0.000 0.898 624 D CB 0.326 41.123 40.800 -0.004 0.000 1.202 624 D HN 0.061 nan 8.370 nan 0.000 0.428 625 F N 4.212 124.112 119.950 -0.084 0.000 2.532 625 F HA 0.374 4.859 4.527 -0.070 0.000 0.365 625 F C -1.855 173.867 175.800 -0.130 0.000 1.112 625 F CA -1.891 56.048 58.000 -0.101 0.000 1.082 625 F CB 1.984 40.923 39.000 -0.101 0.000 1.319 625 F HN 0.274 nan 8.300 nan 0.000 0.457 626 P HA 0.123 nan 4.420 nan 0.000 0.262 626 P C -0.550 176.448 177.300 -0.504 0.000 1.304 626 P CA 0.345 63.171 63.100 -0.456 0.000 0.859 626 P CB -0.042 31.310 31.700 -0.579 0.000 1.310 627 F N 0.427 120.229 119.950 -0.246 0.000 2.440 627 F HA 0.598 5.084 4.527 -0.069 0.000 0.328 627 F C 0.823 176.878 175.800 0.426 0.000 1.070 627 F CA -0.586 57.429 58.000 0.026 0.000 1.011 627 F CB 1.301 40.208 39.000 -0.154 0.000 1.226 627 F HN -0.246 nan 8.300 nan 0.000 0.491 628 Q N 1.730 121.943 119.800 0.688 0.000 2.284 628 Q HA 0.380 4.678 4.340 -0.069 0.000 0.269 628 Q C -1.105 175.151 176.000 0.428 0.000 1.026 628 Q CA -0.915 55.217 55.803 0.549 0.000 0.831 628 Q CB 1.614 30.548 28.738 0.327 0.000 1.322 628 Q HN 0.648 nan 8.270 nan 0.000 0.419 629 R N 1.228 121.894 120.500 0.276 0.000 2.538 629 R HA 0.201 4.499 4.340 -0.069 0.000 0.282 629 R C 0.914 177.256 176.300 0.069 0.000 1.009 629 R CA 1.549 57.658 56.100 0.015 0.000 1.063 629 R CB 0.213 30.447 30.300 -0.110 0.000 0.945 629 R HN 1.020 nan 8.270 nan 0.000 0.414 630 G N 1.990 110.816 108.800 0.044 0.000 2.179 630 G HA2 -0.349 3.569 3.960 -0.069 0.000 0.260 630 G HA3 -0.349 3.569 3.960 -0.069 0.000 0.260 630 G C 0.081 175.023 174.900 0.070 0.000 0.977 630 G CA 0.493 45.619 45.100 0.044 0.000 0.641 630 G HN 0.527 nan 8.290 nan 0.000 0.533 631 K N 1.423 121.900 120.400 0.127 0.000 2.265 631 K HA 0.598 4.877 4.320 -0.069 0.000 0.267 631 K C -2.529 174.164 176.600 0.156 0.000 0.994 631 K CA -2.363 54.009 56.287 0.141 0.000 0.860 631 K CB 1.792 34.402 32.500 0.184 0.000 1.099 631 K HN -0.013 nan 8.250 nan 0.000 0.448 632 P HA 0.036 nan 4.420 nan 0.000 0.268 632 P C -1.137 176.222 177.300 0.098 0.000 1.204 632 P CA -0.016 63.071 63.100 -0.022 0.000 0.768 632 P CB 0.170 31.840 31.700 -0.051 0.000 0.842 633 F N -0.818 119.194 119.950 0.103 0.000 2.579 633 F HA 0.781 5.267 4.527 -0.069 0.000 0.324 633 F C -0.646 175.218 175.800 0.108 0.000 1.058 633 F CA -1.090 57.001 58.000 0.151 0.000 0.944 633 F CB 0.901 40.114 39.000 0.356 0.000 1.245 633 F HN 0.004 nan 8.300 nan 0.000 0.477 634 T N 4.127 118.924 114.554 0.406 0.000 2.864 634 T HA 0.477 4.785 4.350 -0.069 0.000 0.310 634 T C -1.127 173.775 174.700 0.336 0.000 1.040 634 T CA -0.284 61.993 62.100 0.295 0.000 0.977 634 T CB 0.842 69.793 68.868 0.138 0.000 0.976 634 T HN 0.735 nan 8.240 nan 0.000 0.459 635 L N 3.903 125.379 121.223 0.422 0.000 2.289 635 L HA 0.542 4.841 4.340 -0.069 0.000 0.285 635 L C -0.405 176.535 176.870 0.117 0.000 1.049 635 L CA 0.123 55.108 54.840 0.242 0.000 0.804 635 L CB 1.054 43.278 42.059 0.274 0.000 1.195 635 L HN 0.569 nan 8.230 nan 0.000 0.428 636 Q N 5.407 125.228 119.800 0.035 0.000 2.337 636 Q HA 0.586 4.884 4.340 -0.069 0.000 0.270 636 Q C -1.358 174.636 176.000 -0.010 0.000 1.043 636 Q CA -0.455 55.366 55.803 0.030 0.000 0.794 636 Q CB 2.698 31.463 28.738 0.045 0.000 1.281 636 Q HN 0.620 nan 8.270 nan 0.000 0.446 637 I N 3.354 123.935 120.570 0.018 0.000 2.382 637 I HA 0.247 4.375 4.170 -0.069 0.000 0.285 637 I C -1.111 175.091 176.117 0.142 0.000 1.007 637 I CA -0.843 60.481 61.300 0.040 0.000 1.142 637 I CB 1.205 39.183 38.000 -0.036 0.000 1.289 637 I HN 0.313 nan 8.210 nan 0.000 0.453 638 L N 6.561 127.886 121.223 0.171 0.000 2.275 638 L HA 0.450 4.748 4.340 -0.069 0.000 0.288 638 L C 0.124 177.163 176.870 0.282 0.000 1.046 638 L CA 0.365 55.315 54.840 0.184 0.000 0.805 638 L CB 1.467 43.596 42.059 0.116 0.000 1.193 638 L HN 0.458 nan 8.230 nan 0.000 0.426 639 T N 5.933 120.655 114.554 0.281 0.000 2.737 639 T HA 0.426 4.735 4.350 -0.069 0.000 0.296 639 T C 0.462 175.255 174.700 0.154 0.000 0.922 639 T CA -0.177 62.089 62.100 0.276 0.000 1.079 639 T CB 0.255 69.279 68.868 0.259 0.000 0.892 639 T HN 0.594 nan 8.240 nan 0.000 0.514 640 R N 1.493 122.039 120.500 0.075 0.000 2.740 640 R HA 0.384 4.683 4.340 -0.069 0.000 0.223 640 R C 1.355 177.669 176.300 0.023 0.000 1.362 640 R CA -0.945 55.157 56.100 0.003 0.000 1.069 640 R CB 0.505 30.757 30.300 -0.079 0.000 1.739 640 R HN 0.412 nan 8.270 nan 0.000 0.533 641 E N 0.278 120.466 120.200 -0.020 0.000 2.107 641 E HA -0.080 4.229 4.350 -0.069 0.000 0.191 641 E C 1.096 177.697 176.600 0.003 0.000 0.982 641 E CA 1.577 57.993 56.400 0.027 0.000 0.809 641 E CB 0.162 29.862 29.700 0.000 0.000 0.756 641 E HN 0.599 nan 8.360 nan 0.000 0.459 642 A N 0.886 123.551 122.820 -0.259 0.000 2.456 642 A HA 0.101 4.380 4.320 -0.069 0.000 0.237 642 A C -0.005 176.923 177.584 -1.093 0.000 1.217 642 A CA 0.164 51.938 52.037 -0.438 0.000 0.962 642 A CB 0.406 19.276 19.000 -0.217 0.000 1.079 642 A HN 0.223 nan 8.150 nan 0.000 0.536 643 D N -2.031 117.605 120.400 -1.274 0.000 2.643 643 D HA 0.475 5.074 4.640 -0.069 0.000 0.283 643 D C -1.117 174.723 176.300 -0.767 0.000 1.242 643 D CA -0.666 52.657 54.000 -1.129 0.000 0.863 643 D CB 0.176 40.725 40.800 -0.419 0.000 1.382 643 D HN -0.126 nan 8.370 nan 0.000 0.444 644 F N 0.037 119.962 119.950 -0.042 0.000 2.399 644 F HA 0.398 4.883 4.527 -0.069 0.000 0.334 644 F C 0.955 176.796 175.800 0.068 0.000 1.097 644 F CA -0.579 57.502 58.000 0.135 0.000 1.076 644 F CB 1.543 40.694 39.000 0.250 0.000 1.162 644 F HN 0.201 nan 8.300 nan 0.000 0.495 645 Q N 2.266 122.210 119.800 0.240 0.000 2.307 645 Q HA 0.585 4.883 4.340 -0.069 0.000 0.262 645 Q C -1.672 174.388 176.000 0.100 0.000 0.961 645 Q CA -0.655 55.229 55.803 0.134 0.000 0.882 645 Q CB 1.696 30.480 28.738 0.078 0.000 1.264 645 Q HN 0.567 nan 8.270 nan 0.000 0.446 646 V N 5.638 125.575 119.914 0.038 0.000 2.394 646 V HA 0.404 4.483 4.120 -0.069 0.000 0.282 646 V C -0.496 175.559 176.094 -0.065 0.000 1.031 646 V CA -0.597 61.657 62.300 -0.077 0.000 0.881 646 V CB 1.093 32.792 31.823 -0.206 0.000 0.982 646 V HN 0.673 nan 8.190 nan 0.000 0.451 647 L N 5.336 126.518 121.223 -0.068 0.000 2.333 647 L HA 0.786 5.085 4.340 -0.069 0.000 0.269 647 L C -0.415 176.414 176.870 -0.068 0.000 1.010 647 L CA -0.598 54.210 54.840 -0.052 0.000 0.818 647 L CB 2.127 44.177 42.059 -0.014 0.000 1.306 647 L HN 0.350 nan 8.230 nan 0.000 0.430 648 V N 0.537 120.401 119.914 -0.084 0.000 2.577 648 V HA 0.338 4.416 4.120 -0.069 0.000 0.303 648 V C -0.964 175.099 176.094 -0.052 0.000 1.042 648 V CA -0.832 61.414 62.300 -0.090 0.000 0.872 648 V CB 1.704 33.339 31.823 -0.313 0.000 0.998 648 V HN 0.830 nan 8.190 nan 0.000 0.423 649 D N 4.319 124.734 120.400 0.025 0.000 2.704 649 D HA -0.223 4.375 4.640 -0.069 0.000 0.232 649 D C 0.935 177.242 176.300 0.012 0.000 1.183 649 D CA 1.297 55.317 54.000 0.034 0.000 0.647 649 D CB -0.685 40.133 40.800 0.031 0.000 1.013 649 D HN 0.986 nan 8.370 nan 0.000 0.415 650 K N -2.850 117.558 120.400 0.014 0.000 3.587 650 K HA -0.230 4.048 4.320 -0.069 0.000 0.294 650 K C 0.191 176.789 176.600 -0.002 0.000 1.279 650 K CA 1.271 57.564 56.287 0.009 0.000 1.004 650 K CB -0.680 31.828 32.500 0.012 0.000 1.276 650 K HN 0.291 nan 8.250 nan 0.000 0.459 651 Q N 0.357 120.147 119.800 -0.017 0.000 2.282 651 Q HA 0.351 4.650 4.340 -0.069 0.000 0.260 651 Q C -2.628 173.352 176.000 -0.032 0.000 0.964 651 Q CA -2.378 53.410 55.803 -0.024 0.000 0.880 651 Q CB 1.410 30.128 28.738 -0.033 0.000 1.286 651 Q HN -0.103 nan 8.270 nan 0.000 0.445 652 P HA -0.050 nan 4.420 nan 0.000 0.264 652 P C 0.059 177.343 177.300 -0.027 0.000 1.193 652 P CA 0.108 63.198 63.100 -0.016 0.000 0.763 652 P CB 0.590 32.288 31.700 -0.003 0.000 0.810 653 L N 3.277 124.483 121.223 -0.029 0.000 2.453 653 L HA 0.402 4.701 4.340 -0.069 0.000 0.190 653 L C 0.671 177.551 176.870 0.018 0.000 1.093 653 L CA 1.700 56.525 54.840 -0.026 0.000 0.834 653 L CB -0.069 41.960 42.059 -0.050 0.000 1.090 653 L HN 0.413 nan 8.230 nan 0.000 0.489 654 T N -1.118 113.458 114.554 0.036 0.000 2.711 654 T HA 0.532 4.841 4.350 -0.069 0.000 0.302 654 T C -2.180 172.579 174.700 0.098 0.000 1.373 654 T CA -0.619 61.529 62.100 0.078 0.000 1.000 654 T CB 1.112 70.054 68.868 0.124 0.000 1.483 654 T HN 0.389 nan 8.240 nan 0.000 0.499 655 Q N 1.450 121.335 119.800 0.142 0.000 2.416 655 Q HA 0.670 4.968 4.340 -0.069 0.000 0.281 655 Q C -2.024 174.153 176.000 0.295 0.000 1.067 655 Q CA -0.871 55.036 55.803 0.173 0.000 0.809 655 Q CB 2.151 30.942 28.738 0.088 0.000 1.418 655 Q HN 0.614 nan 8.270 nan 0.000 0.411 656 F N 1.719 121.743 119.950 0.124 0.000 2.730 656 F HA 0.255 4.740 4.527 -0.070 0.000 0.335 656 F C -0.887 174.982 175.800 0.115 0.000 1.212 656 F CA -0.458 57.643 58.000 0.168 0.000 1.016 656 F CB 1.689 40.858 39.000 0.281 0.000 1.290 656 F HN 0.397 nan 8.300 nan 0.000 0.495 657 Q N 3.857 123.458 119.800 -0.331 0.000 2.386 657 Q HA 0.022 4.321 4.340 -0.069 0.000 0.282 657 Q C -0.845 174.989 176.000 -0.278 0.000 1.050 657 Q CA 0.308 55.903 55.803 -0.348 0.000 0.918 657 Q CB 0.228 28.793 28.738 -0.287 0.000 1.266 657 Q HN 0.460 nan 8.270 nan 0.000 0.423 658 Y N 1.818 122.014 120.300 -0.174 0.000 2.632 658 Y HA -0.050 4.458 4.550 -0.070 0.000 0.329 658 Y C 1.350 177.205 175.900 -0.074 0.000 1.174 658 Y CA 0.181 58.223 58.100 -0.097 0.000 1.469 658 Y CB 0.091 38.474 38.460 -0.127 0.000 1.242 658 Y HN 0.518 nan 8.280 nan 0.000 0.540 659 R N 1.627 122.231 120.500 0.174 0.000 2.087 659 R HA 0.255 4.554 4.340 -0.069 0.000 0.213 659 R C -0.073 176.289 176.300 0.104 0.000 1.137 659 R CA 0.283 56.441 56.100 0.097 0.000 1.022 659 R CB -0.146 30.225 30.300 0.118 0.000 0.920 659 R HN 0.546 nan 8.270 nan 0.000 0.451 660 L N 1.978 123.282 121.223 0.134 0.000 2.331 660 L HA 0.196 4.494 4.340 -0.069 0.000 0.278 660 L C 0.774 177.701 176.870 0.095 0.000 1.106 660 L CA -0.126 54.777 54.840 0.106 0.000 0.824 660 L CB 1.023 43.118 42.059 0.060 0.000 1.142 660 L HN 0.054 nan 8.230 nan 0.000 0.443 661 K N 1.664 122.115 120.400 0.085 0.000 2.355 661 K HA 0.137 4.416 4.320 -0.069 0.000 0.198 661 K C -0.023 176.564 176.600 -0.023 0.000 1.039 661 K CA 0.238 56.530 56.287 0.009 0.000 1.075 661 K CB 0.570 33.090 32.500 0.034 0.000 0.870 661 K HN 0.566 nan 8.250 nan 0.000 0.540 662 E N 2.237 122.466 120.200 0.049 0.000 1.892 662 E HA 0.126 4.434 4.350 -0.069 0.000 0.271 662 E C 0.781 177.316 176.600 -0.109 0.000 1.146 662 E CA -0.140 56.230 56.400 -0.051 0.000 1.096 662 E CB 0.083 29.718 29.700 -0.107 0.000 1.155 662 E HN 0.065 nan 8.360 nan 0.000 0.458 663 L N 1.748 122.898 121.223 -0.121 0.000 2.141 663 L HA -0.191 4.108 4.340 -0.069 0.000 0.209 663 L C 2.145 178.957 176.870 -0.096 0.000 1.094 663 L CA 1.049 55.816 54.840 -0.122 0.000 0.763 663 L CB -0.440 41.513 42.059 -0.177 0.000 0.908 663 L HN 0.481 nan 8.230 nan 0.000 0.437 664 D N -0.822 119.510 120.400 -0.114 0.000 2.350 664 D HA -0.202 4.397 4.640 -0.069 0.000 0.216 664 D C 1.610 177.807 176.300 -0.172 0.000 0.968 664 D CA 0.719 54.651 54.000 -0.113 0.000 0.894 664 D CB -0.101 40.642 40.800 -0.095 0.000 0.909 664 D HN 0.355 nan 8.370 nan 0.000 0.520 665 Q N 0.176 119.806 119.800 -0.283 0.000 2.360 665 Q HA 0.228 4.526 4.340 -0.069 0.000 0.202 665 Q C 0.802 176.577 176.000 -0.374 0.000 0.915 665 Q CA -0.082 55.443 55.803 -0.464 0.000 0.943 665 Q CB 0.665 28.861 28.738 -0.904 0.000 1.064 665 Q HN 0.474 nan 8.270 nan 0.000 0.511 666 I N 2.204 122.696 120.570 -0.130 0.000 2.270 666 I HA -0.005 4.124 4.170 -0.069 0.000 0.300 666 I C 1.027 177.141 176.117 -0.004 0.000 1.186 666 I CA -0.007 61.349 61.300 0.094 0.000 1.431 666 I CB 0.246 38.349 38.000 0.172 0.000 1.485 666 I HN -0.313 nan 8.210 nan 0.000 0.650 667 K N 3.999 124.379 120.400 -0.033 0.000 2.426 667 K HA 0.155 4.433 4.320 -0.069 0.000 0.193 667 K C -0.512 175.762 176.600 -0.544 0.000 1.028 667 K CA 0.498 56.616 56.287 -0.283 0.000 1.047 667 K CB 0.133 32.442 32.500 -0.318 0.000 0.821 667 K HN 0.354 nan 8.250 nan 0.000 0.513 668 Y N -1.049 119.287 120.300 0.061 0.000 2.534 668 Y HA 0.326 4.835 4.550 -0.069 0.000 0.345 668 Y C -0.312 175.651 175.900 0.106 0.000 1.031 668 Y CA -1.169 56.974 58.100 0.072 0.000 1.022 668 Y CB 1.907 40.419 38.460 0.087 0.000 1.292 668 Y HN -0.435 nan 8.280 nan 0.000 0.459 669 V N 2.512 122.588 119.914 0.271 0.000 2.435 669 V HA 0.343 4.421 4.120 -0.069 0.000 0.290 669 V C -0.811 175.502 176.094 0.365 0.000 1.030 669 V CA -0.657 61.795 62.300 0.254 0.000 0.881 669 V CB 1.364 33.283 31.823 0.160 0.000 0.983 669 V HN 0.844 nan 8.190 nan 0.000 0.445 670 H N 5.538 124.769 119.070 0.269 0.000 2.906 670 H HA 0.559 5.074 4.556 -0.069 0.000 0.324 670 H C -0.966 174.590 175.328 0.379 0.000 0.973 670 H CA -0.723 55.535 56.048 0.350 0.000 1.321 670 H CB 1.499 31.494 29.762 0.388 0.000 1.535 670 H HN 0.677 nan 8.280 nan 0.000 0.518 671 M N 7.069 126.915 119.600 0.410 0.000 2.294 671 M HA 0.401 4.839 4.480 -0.069 0.000 0.335 671 M C -1.767 174.681 176.300 0.248 0.000 1.079 671 M CA -0.713 54.709 55.300 0.202 0.000 0.982 671 M CB 0.697 33.436 32.600 0.231 0.000 1.651 671 M HN 0.542 nan 8.290 nan 0.000 0.437 672 F N 2.236 122.170 119.950 -0.027 0.000 2.711 672 F HA 0.986 5.469 4.527 -0.073 0.000 0.313 672 F C -0.300 175.367 175.800 -0.223 0.000 1.141 672 F CA -0.042 57.848 58.000 -0.183 0.000 0.941 672 F CB 0.722 39.576 39.000 -0.245 0.000 1.349 672 F HN 0.889 nan 8.300 nan 0.000 0.464 673 G N 0.336 108.963 108.800 -0.289 0.000 2.297 673 G HA2 -0.009 3.910 3.960 -0.069 0.000 0.209 673 G HA3 -0.009 3.910 3.960 -0.069 0.000 0.209 673 G C -1.623 172.716 174.900 -0.935 0.000 1.267 673 G CA -0.674 43.826 45.100 -1.000 0.000 1.127 673 G HN 1.173 nan 8.290 nan 0.000 0.498 674 H N 0.593 119.144 119.070 -0.865 0.000 2.588 674 H HA 0.460 4.974 4.556 -0.070 0.000 0.223 674 H C 0.356 175.440 175.328 -0.408 0.000 1.804 674 H CA -0.030 55.529 56.048 -0.815 0.000 1.269 674 H CB 0.067 29.548 29.762 -0.469 0.000 1.670 674 H HN 0.673 nan 8.280 nan 0.000 0.539 675 V N -0.674 119.092 119.914 -0.247 0.000 2.925 675 V HA 0.759 4.838 4.120 -0.069 0.000 0.311 675 V C -0.082 176.062 176.094 0.084 0.000 1.104 675 V CA -1.078 61.168 62.300 -0.089 0.000 0.954 675 V CB 1.784 33.480 31.823 -0.212 0.000 1.022 675 V HN 0.218 nan 8.190 nan 0.000 0.427 676 V N -0.021 119.913 119.914 0.033 0.000 3.160 676 V HA 0.702 4.780 4.120 -0.069 0.000 0.310 676 V C -0.161 175.901 176.094 -0.052 0.000 1.181 676 V CA -0.913 61.419 62.300 0.054 0.000 1.047 676 V CB 1.317 33.196 31.823 0.092 0.000 1.068 676 V HN 1.116 nan 8.190 nan 0.000 0.441 677 Q N 0.228 119.999 119.800 -0.049 0.000 2.452 677 Q HA -0.155 4.143 4.340 -0.069 0.000 0.318 677 Q C 0.302 176.239 176.000 -0.105 0.000 1.386 677 Q CA 0.937 56.697 55.803 -0.071 0.000 0.872 677 Q CB -1.536 27.158 28.738 -0.073 0.000 1.151 677 Q HN 1.275 nan 8.270 nan 0.000 0.417 678 T N -2.570 111.922 114.554 -0.104 0.000 2.922 678 T HA 0.594 4.903 4.350 -0.069 0.000 0.285 678 T C -0.364 174.336 174.700 -0.001 0.000 1.005 678 T CA -0.667 61.371 62.100 -0.103 0.000 1.061 678 T CB 2.223 71.019 68.868 -0.121 0.000 1.007 678 T HN 0.389 nan 8.240 nan 0.000 0.502 679 H N 0.889 119.901 119.070 -0.097 0.000 3.046 679 H HA 0.527 5.042 4.556 -0.069 0.000 0.363 679 H C -2.127 173.199 175.328 -0.003 0.000 1.203 679 H CA -0.790 55.229 56.048 -0.048 0.000 1.169 679 H CB 1.729 31.463 29.762 -0.046 0.000 1.851 679 H HN 0.527 nan 8.280 nan 0.000 0.546 680 L N 3.635 124.586 121.223 -0.453 0.000 2.410 680 L HA 0.393 4.691 4.340 -0.069 0.000 0.270 680 L C -0.400 176.315 176.870 -0.259 0.000 0.983 680 L CA -0.474 54.250 54.840 -0.192 0.000 0.822 680 L CB 2.086 44.111 42.059 -0.056 0.000 1.285 680 L HN 0.723 nan 8.230 nan 0.000 0.409 681 E N 1.045 121.235 120.200 -0.016 0.000 2.449 681 E HA 0.636 4.945 4.350 -0.069 0.000 0.278 681 E C -1.637 175.070 176.600 0.178 0.000 0.992 681 E CA -0.936 55.510 56.400 0.078 0.000 0.807 681 E CB 2.532 32.320 29.700 0.147 0.000 1.350 681 E HN 0.626 nan 8.360 nan 0.000 0.462 682 H N -0.011 119.083 119.070 0.039 0.000 2.894 682 H HA 0.351 4.865 4.556 -0.069 0.000 0.367 682 H C -1.715 173.639 175.328 0.044 0.000 1.144 682 H CA -0.773 55.302 56.048 0.045 0.000 1.180 682 H CB 2.089 31.875 29.762 0.040 0.000 1.758 682 H HN 0.670 nan 8.280 nan 0.000 0.541 683 Q N 4.031 123.725 119.800 -0.177 0.000 2.333 683 Q HA 0.507 4.805 4.340 -0.069 0.000 0.268 683 Q C -1.210 174.698 176.000 -0.154 0.000 1.007 683 Q CA -0.777 54.903 55.803 -0.205 0.000 0.810 683 Q CB 2.029 30.731 28.738 -0.060 0.000 1.264 683 Q HN 0.513 nan 8.270 nan 0.000 0.452 684 V N 0.000 119.799 119.914 -0.191 0.000 2.409 684 V HA 0.000 4.079 4.120 -0.069 0.000 0.244 684 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 684 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 684 V HN 0.000 nan 8.190 nan 0.000 0.556