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_C 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 VQTHLEHQVP DATA SEQUENCE DTPVFS 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 0.000 0.000 0.244 386 G C 0.000 174.881 174.900 -0.032 0.000 0.946 386 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 387 G N -0.054 108.726 108.800 -0.034 0.000 2.450 387 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 387 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 387 G C 1.502 176.379 174.900 -0.039 0.000 1.130 387 G CA 1.732 46.807 45.100 -0.041 0.000 0.760 387 G HN 0.403 nan 8.290 nan 0.000 0.557 388 Q N 0.085 119.867 119.800 -0.030 0.000 2.291 388 Q HA -0.029 4.311 4.340 0.000 0.000 0.205 388 Q C 1.941 177.924 176.000 -0.029 0.000 0.970 388 Q CA 0.772 56.559 55.803 -0.027 0.000 0.876 388 Q CB -0.079 28.647 28.738 -0.020 0.000 0.935 388 Q HN 0.469 nan 8.270 nan 0.000 0.455 389 Q N -0.702 119.080 119.800 -0.030 0.000 2.246 389 Q HA 0.220 4.560 4.340 0.000 0.000 0.202 389 Q C 0.539 176.516 176.000 -0.038 0.000 0.883 389 Q CA 0.485 56.269 55.803 -0.031 0.000 0.952 389 Q CB 0.785 29.506 28.738 -0.028 0.000 1.078 389 Q HN 0.494 nan 8.270 nan 0.000 0.493 390 G N 1.718 110.491 108.800 -0.044 0.000 2.132 390 G HA2 -0.270 3.691 3.960 0.000 0.000 0.228 390 G HA3 -0.270 3.691 3.960 0.000 0.000 0.228 390 G C -0.124 174.739 174.900 -0.061 0.000 1.000 390 G CA -0.299 44.769 45.100 -0.053 0.000 0.693 390 G HN 0.271 nan 8.290 nan 0.000 0.515 391 R N -0.352 120.112 120.500 -0.061 0.000 2.468 391 R HA 0.586 4.926 4.340 0.000 0.000 0.302 391 R C -0.412 175.840 176.300 -0.080 0.000 1.041 391 R CA -0.674 55.383 56.100 -0.071 0.000 0.899 391 R CB 1.383 31.646 30.300 -0.062 0.000 1.167 391 R HN 0.238 nan 8.270 nan 0.000 0.483 392 I N 4.928 125.439 120.570 -0.098 0.000 2.428 392 I HA 0.253 4.424 4.170 0.000 0.000 0.279 392 I C -1.527 174.492 176.117 -0.164 0.000 1.040 392 I CA -2.063 59.174 61.300 -0.104 0.000 1.171 392 I CB 1.843 39.791 38.000 -0.086 0.000 1.312 392 I HN 0.359 nan 8.210 nan 0.000 0.470 393 P HA 0.025 nan 4.420 nan 0.000 0.219 393 P C 0.799 177.672 177.300 -0.712 0.000 1.154 393 P CA 1.440 64.239 63.100 -0.502 0.000 0.826 393 P CB 0.356 31.738 31.700 -0.530 0.000 0.795 394 F N -2.131 117.755 119.950 -0.107 0.000 2.835 394 F HA 0.184 4.712 4.527 0.000 0.000 0.341 394 F C 0.526 176.208 175.800 -0.198 0.000 0.940 394 F CA 0.021 57.929 58.000 -0.153 0.000 1.125 394 F CB 0.584 39.411 39.000 -0.289 0.000 0.974 394 F HN -0.428 nan 8.300 nan 0.000 0.601 395 V N 2.670 122.567 119.914 -0.028 0.000 2.447 395 V HA 0.413 4.533 4.120 0.000 0.000 0.292 395 V C -1.265 174.816 176.094 -0.022 0.000 1.021 395 V CA -0.641 61.634 62.300 -0.042 0.000 0.850 395 V CB 2.067 33.832 31.823 -0.096 0.000 1.005 395 V HN -0.018 nan 8.190 nan 0.000 0.426 396 L N 8.950 130.170 121.223 -0.005 0.000 2.283 396 L HA 0.674 5.014 4.340 0.000 0.000 0.281 396 L C -2.538 174.332 176.870 -0.001 0.000 1.033 396 L CA -1.785 53.047 54.840 -0.013 0.000 0.848 396 L CB 1.354 43.402 42.059 -0.018 0.000 1.226 396 L HN 0.353 nan 8.230 nan 0.000 0.429 397 P HA 0.228 nan 4.420 nan 0.000 0.271 397 P C -0.839 176.462 177.300 0.002 0.000 1.216 397 P CA 0.140 63.244 63.100 0.006 0.000 0.776 397 P CB 0.624 32.327 31.700 0.004 0.000 0.881 398 L N 4.764 125.992 121.223 0.009 0.000 2.594 398 L HA 0.275 4.615 4.340 0.000 0.000 0.245 398 L C -1.518 175.360 176.870 0.013 0.000 1.460 398 L CA -1.280 53.566 54.840 0.009 0.000 0.865 398 L CB 1.489 43.556 42.059 0.012 0.000 1.131 398 L HN 0.271 nan 8.230 nan 0.000 0.506 399 P HA -0.111 nan 4.420 nan 0.000 0.223 399 P C 0.323 177.632 177.300 0.014 0.000 1.151 399 P CA 1.086 64.193 63.100 0.013 0.000 0.787 399 P CB 0.404 32.109 31.700 0.009 0.000 0.788 400 D N -0.350 120.058 120.400 0.013 0.000 2.358 400 D HA 0.256 4.896 4.640 0.000 0.000 0.224 400 D C 1.296 177.609 176.300 0.021 0.000 1.123 400 D CA 0.506 54.515 54.000 0.015 0.000 0.833 400 D CB 0.178 40.985 40.800 0.012 0.000 0.946 400 D HN 0.142 nan 8.370 nan 0.000 0.505 401 G N 0.128 108.943 108.800 0.025 0.000 2.796 401 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 401 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 401 G C -0.398 174.524 174.900 0.036 0.000 1.381 401 G CA -0.518 44.602 45.100 0.034 0.000 0.867 401 G HN 0.151 nan 8.290 nan 0.000 0.552 402 V N 2.681 122.625 119.914 0.050 0.000 2.326 402 V HA 0.504 4.624 4.120 0.000 0.000 0.281 402 V C -1.361 174.773 176.094 0.067 0.000 1.015 402 V CA -0.835 61.499 62.300 0.057 0.000 0.823 402 V CB 1.204 33.066 31.823 0.066 0.000 1.009 402 V HN 0.829 nan 8.190 nan 0.000 0.436 403 P HA 0.161 nan 4.420 nan 0.000 0.269 403 P C 0.176 177.514 177.300 0.064 0.000 1.215 403 P CA -0.090 63.042 63.100 0.054 0.000 0.780 403 P CB 0.295 32.021 31.700 0.043 0.000 0.898 404 T N 1.334 115.923 114.554 0.059 0.000 2.908 404 T HA 0.324 4.674 4.350 0.000 0.000 0.301 404 T C 1.405 176.138 174.700 0.054 0.000 1.019 404 T CA 1.449 63.584 62.100 0.059 0.000 1.152 404 T CB -0.168 68.726 68.868 0.043 0.000 0.966 404 T HN 0.836 nan 8.240 nan 0.000 0.540 405 G N 1.794 110.630 108.800 0.061 0.000 2.254 405 G HA2 -0.091 3.869 3.960 0.000 0.000 0.225 405 G HA3 -0.091 3.869 3.960 0.000 0.000 0.225 405 G C 0.378 175.317 174.900 0.064 0.000 1.003 405 G CA -0.001 45.132 45.100 0.054 0.000 0.622 405 G HN 1.154 nan 8.290 nan 0.000 0.507 406 A N 0.014 122.878 122.820 0.074 0.000 2.386 406 A HA 0.718 5.038 4.320 0.000 0.000 0.246 406 A C 0.573 178.215 177.584 0.097 0.000 1.089 406 A CA 1.214 53.302 52.037 0.086 0.000 0.790 406 A CB 0.528 19.574 19.000 0.077 0.000 1.042 406 A HN 1.184 nan 8.150 nan 0.000 0.497 407 S N 0.326 116.100 115.700 0.123 0.000 2.557 407 S HA 0.535 5.006 4.470 0.000 0.000 0.291 407 S C -0.619 174.068 174.600 0.146 0.000 1.116 407 S CA -0.434 57.843 58.200 0.128 0.000 0.992 407 S CB 1.023 64.295 63.200 0.119 0.000 1.028 407 S HN 0.478 nan 8.310 nan 0.000 0.484 408 I N 3.225 123.852 120.570 0.096 0.000 2.331 408 I HA 0.436 4.606 4.170 0.000 0.000 0.292 408 I C -0.514 175.654 176.117 0.085 0.000 0.998 408 I CA -0.578 60.766 61.300 0.073 0.000 1.267 408 I CB 1.112 39.125 38.000 0.021 0.000 1.386 408 I HN 0.261 nan 8.210 nan 0.000 0.476 409 V N 7.123 127.105 119.914 0.114 0.000 2.487 409 V HA 0.407 4.527 4.120 0.000 0.000 0.298 409 V C -0.354 175.778 176.094 0.063 0.000 1.028 409 V CA -0.731 61.637 62.300 0.114 0.000 0.860 409 V CB 2.463 34.418 31.823 0.219 0.000 0.991 409 V HN 0.509 nan 8.190 nan 0.000 0.427 410 L N 4.738 125.994 121.223 0.055 0.000 2.322 410 L HA 0.695 5.035 4.340 0.000 0.000 0.281 410 L C -0.323 176.517 176.870 -0.050 0.000 1.014 410 L CA 0.187 55.036 54.840 0.014 0.000 0.815 410 L CB 1.694 43.799 42.059 0.077 0.000 1.247 410 L HN 0.714 nan 8.230 nan 0.000 0.421 411 E N 3.304 123.398 120.200 -0.176 0.000 2.199 411 E HA 0.824 5.174 4.350 0.000 0.000 0.269 411 E C -0.557 175.748 176.600 -0.492 0.000 0.899 411 E CA -0.683 55.522 56.400 -0.325 0.000 0.772 411 E CB 1.973 31.563 29.700 -0.184 0.000 1.155 411 E HN 0.920 nan 8.360 nan 0.000 0.408 412 G N 0.857 109.147 108.800 -0.849 0.000 2.441 412 G HA2 0.437 4.397 3.960 0.000 0.000 0.294 412 G HA3 0.437 4.397 3.960 0.000 0.000 0.294 412 G C -1.273 173.245 174.900 -0.637 0.000 1.393 412 G CA -0.584 44.123 45.100 -0.656 0.000 0.796 412 G HN 0.315 nan 8.290 nan 0.000 0.494 413 T N 0.957 115.356 114.554 -0.258 0.000 2.879 413 T HA 0.515 4.866 4.350 0.000 0.000 0.290 413 T C 0.088 174.793 174.700 0.008 0.000 0.993 413 T CA -0.391 61.678 62.100 -0.053 0.000 0.975 413 T CB 1.408 70.309 68.868 0.055 0.000 0.981 413 T HN 0.470 nan 8.240 nan 0.000 0.439 414 L N 3.806 125.110 121.223 0.136 0.000 2.455 414 L HA 0.245 4.585 4.340 0.000 0.000 0.272 414 L C 1.599 178.523 176.870 0.091 0.000 1.174 414 L CA -0.367 54.553 54.840 0.133 0.000 0.869 414 L CB 0.505 42.682 42.059 0.198 0.000 1.130 414 L HN 0.804 nan 8.230 nan 0.000 0.474 415 T N 0.332 114.940 114.554 0.091 0.000 2.766 415 T HA 0.142 4.492 4.350 0.000 0.000 0.295 415 T C -1.803 172.943 174.700 0.077 0.000 1.024 415 T CA -1.438 60.704 62.100 0.071 0.000 1.018 415 T CB 0.670 69.613 68.868 0.125 0.000 1.002 415 T HN 0.380 nan 8.240 nan 0.000 0.532 416 P HA 0.048 nan 4.420 nan 0.000 0.220 416 P C 0.901 178.238 177.300 0.062 0.000 1.148 416 P CA 0.718 63.855 63.100 0.063 0.000 0.803 416 P CB 0.093 31.825 31.700 0.053 0.000 0.782 417 S N -1.334 114.402 115.700 0.060 0.000 2.601 417 S HA 0.407 4.877 4.470 0.000 0.000 0.244 417 S C 0.641 175.243 174.600 0.003 0.000 1.001 417 S CA -0.469 57.750 58.200 0.031 0.000 0.984 417 S CB -0.298 62.922 63.200 0.034 0.000 0.842 417 S HN 0.113 nan 8.310 nan 0.000 0.474 418 A N 1.420 124.267 122.820 0.046 0.000 2.540 418 A HA 0.305 4.626 4.320 0.000 0.000 0.239 418 A C 1.202 178.799 177.584 0.022 0.000 1.061 418 A CA -0.008 52.058 52.037 0.048 0.000 0.758 418 A CB 0.086 19.138 19.000 0.087 0.000 0.991 418 A HN 0.603 nan 8.150 nan 0.000 0.502 419 V N -0.110 119.825 119.914 0.035 0.000 3.548 419 V HA 0.559 4.680 4.120 0.000 0.000 0.279 419 V C 0.126 176.347 176.094 0.211 0.000 1.446 419 V CA 0.613 62.954 62.300 0.068 0.000 1.023 419 V CB -1.526 30.307 31.823 0.016 0.000 0.820 419 V HN 1.237 nan 8.190 nan 0.000 0.438 420 F N 0.179 120.135 119.950 0.009 0.000 2.719 420 F HA 0.805 5.333 4.527 0.000 0.000 0.309 420 F C -1.617 174.217 175.800 0.056 0.000 1.138 420 F CA -1.870 56.101 58.000 -0.048 0.000 0.943 420 F CB 1.478 40.482 39.000 0.006 0.000 1.304 420 F HN 0.092 nan 8.300 nan 0.000 0.445 421 F N -0.433 119.305 119.950 -0.354 0.000 2.626 421 F HA 0.900 5.427 4.527 0.000 0.000 0.311 421 F C -1.653 174.133 175.800 -0.023 0.000 1.088 421 F CA -0.994 56.748 58.000 -0.431 0.000 0.949 421 F CB 1.995 40.808 39.000 -0.312 0.000 1.322 421 F HN 0.626 nan 8.300 nan 0.000 0.461 422 T N 3.767 118.491 114.554 0.283 0.000 2.881 422 T HA 0.574 4.925 4.350 0.000 0.000 0.290 422 T C -1.806 173.101 174.700 0.345 0.000 1.000 422 T CA -0.398 61.820 62.100 0.196 0.000 0.978 422 T CB 1.566 70.592 68.868 0.263 0.000 0.997 422 T HN 0.778 nan 8.240 nan 0.000 0.443 423 L N 3.521 124.923 121.223 0.299 0.000 2.305 423 L HA 0.642 4.983 4.340 0.000 0.000 0.284 423 L C -1.199 175.780 176.870 0.181 0.000 1.013 423 L CA -0.323 54.680 54.840 0.271 0.000 0.819 423 L CB 1.152 43.360 42.059 0.247 0.000 1.227 423 L HN 0.463 nan 8.230 nan 0.000 0.417 424 D N 5.429 125.943 120.400 0.191 0.000 2.278 424 D HA 0.424 5.064 4.640 0.000 0.000 0.245 424 D C -0.679 175.676 176.300 0.093 0.000 1.052 424 D CA 0.038 54.140 54.000 0.169 0.000 0.834 424 D CB 2.207 43.145 40.800 0.230 0.000 1.194 424 D HN 0.457 nan 8.370 nan 0.000 0.481 425 L N 2.139 123.379 121.223 0.027 0.000 2.262 425 L HA 0.385 4.725 4.340 0.000 0.000 0.288 425 L C -0.289 176.590 176.870 0.015 0.000 1.035 425 L CA -0.917 53.911 54.840 -0.021 0.000 0.820 425 L CB 1.229 43.194 42.059 -0.155 0.000 1.204 425 L HN -0.032 nan 8.230 nan 0.000 0.424 426 V N 2.033 121.968 119.914 0.035 0.000 2.439 426 V HA 0.288 4.408 4.120 0.000 0.000 0.282 426 V C 0.433 176.547 176.094 0.033 0.000 1.039 426 V CA -0.374 61.951 62.300 0.040 0.000 0.913 426 V CB 1.614 33.470 31.823 0.055 0.000 0.983 426 V HN 0.741 nan 8.190 nan 0.000 0.460 427 T N 4.124 118.696 114.554 0.031 0.000 2.772 427 T HA 0.624 4.975 4.350 0.000 0.000 0.288 427 T C 0.494 175.207 174.700 0.022 0.000 0.994 427 T CA 0.846 62.967 62.100 0.035 0.000 0.951 427 T CB 0.210 69.110 68.868 0.053 0.000 0.933 427 T HN 1.628 nan 8.240 nan 0.000 0.447 428 G N 7.034 115.847 108.800 0.022 0.000 2.528 428 G HA2 -0.208 3.753 3.960 0.000 0.000 0.262 428 G HA3 -0.208 3.753 3.960 0.000 0.000 0.262 428 G C -1.883 173.024 174.900 0.011 0.000 1.200 428 G CA 0.005 45.114 45.100 0.014 0.000 0.951 428 G HN 0.627 nan 8.290 nan 0.000 0.566 429 P HA 0.270 nan 4.420 nan 0.000 0.214 429 P C 1.870 179.164 177.300 -0.009 0.000 1.167 429 P CA 3.225 66.325 63.100 -0.000 0.000 0.882 429 P CB -0.107 31.588 31.700 -0.008 0.000 0.777 430 A N -1.313 121.490 122.820 -0.029 0.000 1.984 430 A HA 0.225 4.545 4.320 0.000 0.000 0.203 430 A C 1.271 178.809 177.584 -0.077 0.000 1.292 430 A CA 0.254 52.257 52.037 -0.056 0.000 0.782 430 A CB -0.833 18.120 19.000 -0.078 0.000 0.924 430 A HN 0.103 nan 8.150 nan 0.000 0.475 431 S N 0.332 115.991 115.700 -0.068 0.000 2.568 431 S HA 0.417 4.887 4.470 0.000 0.000 0.282 431 S C -0.295 174.272 174.600 -0.056 0.000 1.338 431 S CA 0.122 58.272 58.200 -0.084 0.000 1.045 431 S CB 0.332 63.505 63.200 -0.046 0.000 0.873 431 S HN 0.336 nan 8.310 nan 0.000 0.516 432 L N 2.523 123.698 121.223 -0.080 0.000 2.294 432 L HA 0.383 4.723 4.340 0.000 0.000 0.283 432 L C 1.145 178.051 176.870 0.059 0.000 1.015 432 L CA -0.644 54.191 54.840 -0.008 0.000 0.831 432 L CB 1.055 43.103 42.059 -0.018 0.000 1.217 432 L HN 0.851 nan 8.230 nan 0.000 0.420 433 A N 4.168 127.039 122.820 0.085 0.000 1.969 433 A HA 0.021 4.341 4.320 0.000 0.000 0.218 433 A C 0.456 178.163 177.584 0.204 0.000 1.169 433 A CA 1.297 53.443 52.037 0.180 0.000 0.635 433 A CB 0.097 19.198 19.000 0.168 0.000 0.810 433 A HN 0.499 nan 8.150 nan 0.000 0.445 434 L N -1.889 119.347 121.223 0.021 0.000 2.526 434 L HA 0.543 4.883 4.340 0.000 0.000 0.263 434 L C -1.353 175.531 176.870 0.023 0.000 0.943 434 L CA -0.583 54.184 54.840 -0.122 0.000 0.859 434 L CB 1.885 43.752 42.059 -0.320 0.000 1.313 434 L HN 0.327 nan 8.230 nan 0.000 0.406 435 H N 4.489 123.527 119.070 -0.053 0.000 2.708 435 H HA 0.530 5.087 4.556 0.000 0.000 0.320 435 H C -2.059 173.285 175.328 0.026 0.000 0.991 435 H CA -0.447 55.653 56.048 0.086 0.000 1.243 435 H CB 1.110 31.042 29.762 0.283 0.000 1.446 435 H HN 0.547 nan 8.280 nan 0.000 0.502 436 F N 6.140 125.869 119.950 -0.369 0.000 2.347 436 F HA 0.348 4.875 4.527 0.001 0.000 0.366 436 F C -1.076 174.435 175.800 -0.483 0.000 1.107 436 F CA -0.567 57.228 58.000 -0.341 0.000 1.058 436 F CB 0.532 39.419 39.000 -0.189 0.000 1.236 436 F HN 0.617 nan 8.300 nan 0.000 0.456 437 N N 6.004 124.195 118.700 -0.849 0.000 2.443 437 N HA 0.418 5.158 4.740 0.000 0.000 0.269 437 N C -1.842 173.177 175.510 -0.818 0.000 0.985 437 N CA -0.398 52.204 53.050 -0.746 0.000 0.921 437 N CB 1.725 39.838 38.487 -0.624 0.000 1.195 437 N HN 0.372 nan 8.380 nan 0.000 0.492 438 V N 4.338 123.729 119.914 -0.873 0.000 2.370 438 V HA 0.423 4.543 4.120 0.000 0.000 0.279 438 V C -0.013 175.826 176.094 -0.425 0.000 1.029 438 V CA -0.523 61.332 62.300 -0.741 0.000 0.870 438 V CB 1.005 32.077 31.823 -1.251 0.000 0.984 438 V HN 0.595 nan 8.190 nan 0.000 0.451 439 R N 5.539 125.907 120.500 -0.220 0.000 2.310 439 R HA 0.654 4.995 4.340 0.000 0.000 0.324 439 R C -1.221 175.034 176.300 -0.074 0.000 0.955 439 R CA -0.561 55.432 56.100 -0.179 0.000 0.830 439 R CB 1.607 31.767 30.300 -0.233 0.000 1.154 439 R HN 0.582 nan 8.270 nan 0.000 0.458 440 L N 5.224 126.417 121.223 -0.049 0.000 2.445 440 L HA 0.362 4.702 4.340 0.000 0.000 0.252 440 L C -2.127 174.663 176.870 -0.134 0.000 1.105 440 L CA -1.936 52.854 54.840 -0.083 0.000 0.943 440 L CB 1.292 43.383 42.059 0.053 0.000 1.277 440 L HN 0.343 nan 8.230 nan 0.000 0.465 441 P HA 0.079 nan 4.420 nan 0.000 0.272 441 P C 1.012 178.238 177.300 -0.124 0.000 1.230 441 P CA -0.306 62.643 63.100 -0.252 0.000 0.788 441 P CB 1.416 32.925 31.700 -0.319 0.000 0.949 442 L N -0.527 120.650 121.223 -0.076 0.000 2.083 442 L HA -0.070 4.270 4.340 0.000 0.000 0.209 442 L C 1.144 178.002 176.870 -0.019 0.000 1.083 442 L CA 1.691 56.509 54.840 -0.037 0.000 0.752 442 L CB -0.358 41.686 42.059 -0.026 0.000 0.899 442 L HN 0.455 nan 8.230 nan 0.000 0.433 443 E N -1.426 118.774 120.200 -0.000 0.000 2.340 443 E HA 0.539 4.889 4.350 0.000 0.000 0.273 443 E C -0.334 176.265 176.600 -0.001 0.000 0.891 443 E CA -0.078 56.321 56.400 -0.002 0.000 0.757 443 E CB 2.418 32.131 29.700 0.020 0.000 1.231 443 E HN 0.102 nan 8.360 nan 0.000 0.439 444 G N 1.814 110.594 108.800 -0.034 0.000 2.549 444 G HA2 -0.173 3.787 3.960 0.000 0.000 0.404 444 G HA3 -0.173 3.787 3.960 0.000 0.000 0.404 444 G C -1.086 173.729 174.900 -0.142 0.000 1.292 444 G CA -0.954 44.120 45.100 -0.044 0.000 0.935 444 G HN 0.446 nan 8.290 nan 0.000 0.512 445 E N 1.199 121.288 120.200 -0.185 0.000 2.257 445 E HA 0.435 4.785 4.350 0.000 0.000 0.278 445 E C 0.428 176.596 176.600 -0.720 0.000 1.049 445 E CA -0.011 56.141 56.400 -0.414 0.000 0.876 445 E CB 0.654 30.118 29.700 -0.393 0.000 1.035 445 E HN 0.520 nan 8.360 nan 0.000 0.419 446 K N 3.725 123.710 120.400 -0.692 0.000 2.350 446 K HA 0.218 4.539 4.320 0.000 0.000 0.279 446 K C -0.208 175.922 176.600 -0.784 0.000 1.027 446 K CA -0.124 55.663 56.287 -0.832 0.000 0.969 446 K CB 0.508 32.192 32.500 -1.359 0.000 0.954 446 K HN 0.517 nan 8.250 nan 0.000 0.474 447 H N 1.759 120.716 119.070 -0.188 0.000 2.821 447 H HA 0.436 4.992 4.556 0.000 0.000 0.373 447 H C -0.456 174.895 175.328 0.038 0.000 1.165 447 H CA -0.801 55.217 56.048 -0.049 0.000 1.154 447 H CB 1.616 31.315 29.762 -0.106 0.000 1.765 447 H HN 0.348 nan 8.280 nan 0.000 0.549 448 I N 1.750 122.399 120.570 0.131 0.000 2.474 448 I HA 0.337 4.508 4.170 0.000 0.000 0.294 448 I C -0.411 175.585 176.117 -0.202 0.000 1.005 448 I CA -0.965 60.239 61.300 -0.160 0.000 1.113 448 I CB 2.234 40.096 38.000 -0.230 0.000 1.289 448 I HN 0.086 nan 8.210 nan 0.000 0.436 449 V N 4.860 124.565 119.914 -0.349 0.000 2.525 449 V HA 0.364 4.484 4.120 0.000 0.000 0.299 449 V C -0.645 175.293 176.094 -0.260 0.000 1.034 449 V CA -0.511 61.648 62.300 -0.234 0.000 0.863 449 V CB 1.800 33.494 31.823 -0.215 0.000 0.999 449 V HN 0.829 nan 8.190 nan 0.000 0.423 450 C N 4.642 123.888 119.300 -0.090 0.000 2.411 450 C HA 0.835 5.296 4.460 0.000 0.000 0.330 450 C C 0.229 175.300 174.990 0.135 0.000 1.224 450 C CA -0.493 58.491 59.018 -0.056 0.000 1.770 450 C CB 1.194 28.949 27.740 0.025 0.000 2.297 450 C HN 0.936 nan 8.230 nan 0.000 0.507 451 N N -0.051 118.694 118.700 0.076 0.000 3.179 451 N HA 0.557 5.298 4.740 0.000 0.000 0.250 451 N C -1.229 174.511 175.510 0.383 0.000 1.507 451 N CA -0.175 53.109 53.050 0.391 0.000 0.883 451 N CB 2.173 40.892 38.487 0.387 0.000 1.435 451 N HN 0.807 nan 8.380 nan 0.000 0.532 452 S N -0.267 115.759 115.700 0.544 0.000 2.638 452 S HA 0.758 5.228 4.470 0.000 0.000 0.302 452 S C -0.774 173.936 174.600 0.185 0.000 1.096 452 S CA -0.809 57.610 58.200 0.365 0.000 0.953 452 S CB 2.624 66.069 63.200 0.409 0.000 1.107 452 S HN 0.609 nan 8.310 nan 0.000 0.503 453 R N 0.374 120.806 120.500 -0.114 0.000 2.538 453 R HA 0.342 4.682 4.340 0.000 0.000 0.292 453 R C -1.554 174.596 176.300 -0.251 0.000 1.008 453 R CA -0.234 55.604 56.100 -0.437 0.000 0.896 453 R CB 1.743 31.352 30.300 -1.152 0.000 1.187 453 R HN 0.898 nan 8.270 nan 0.000 0.440 454 E N 3.173 123.260 120.200 -0.188 0.000 2.046 454 E HA 0.397 4.747 4.350 0.000 0.000 0.279 454 E C -0.009 176.501 176.600 -0.149 0.000 0.989 454 E CA 0.440 56.770 56.400 -0.116 0.000 0.798 454 E CB 0.924 30.591 29.700 -0.054 0.000 1.086 454 E HN 0.880 nan 8.360 nan 0.000 0.399 455 G N 2.758 111.473 108.800 -0.141 0.000 2.584 455 G HA2 -0.281 3.679 3.960 0.000 0.000 0.229 455 G HA3 -0.281 3.679 3.960 0.000 0.000 0.229 455 G C 0.648 175.422 174.900 -0.209 0.000 1.320 455 G CA -0.088 44.928 45.100 -0.140 0.000 0.891 455 G HN 0.494 nan 8.290 nan 0.000 0.573 456 S N -0.061 115.529 115.700 -0.183 0.000 2.446 456 S HA 0.233 4.703 4.470 0.000 0.000 0.225 456 S C 1.948 176.389 174.600 -0.266 0.000 1.016 456 S CA 1.791 59.871 58.200 -0.199 0.000 0.943 456 S CB -0.042 63.079 63.200 -0.133 0.000 0.786 456 S HN 1.867 nan 8.310 nan 0.000 0.508 457 S N -0.266 115.272 115.700 -0.269 0.000 2.904 457 S HA 0.225 4.695 4.470 0.000 0.000 0.260 457 S C -0.256 174.197 174.600 -0.246 0.000 1.000 457 S CA -0.542 57.510 58.200 -0.247 0.000 1.274 457 S CB -0.261 62.901 63.200 -0.063 0.000 1.196 457 S HN 0.195 nan 8.310 nan 0.000 0.678 458 N N 1.737 120.260 118.700 -0.295 0.000 2.868 458 N HA 0.242 4.982 4.740 0.000 0.000 0.252 458 N C -1.389 174.019 175.510 -0.169 0.000 1.130 458 N CA -0.167 52.792 53.050 -0.151 0.000 1.026 458 N CB 0.059 38.483 38.487 -0.107 0.000 1.335 458 N HN 0.457 nan 8.380 nan 0.000 0.516 459 W N 1.367 122.662 121.300 -0.008 0.000 2.261 459 W HA 0.388 5.048 4.660 0.000 0.000 0.323 459 W C 1.445 177.982 176.519 0.030 0.000 1.243 459 W CA -0.461 56.886 57.345 0.002 0.000 1.210 459 W CB 0.778 30.229 29.460 -0.016 0.000 1.149 459 W HN 0.312 nan 8.180 nan 0.000 0.562 460 G N 0.998 110.006 108.800 0.347 0.000 2.494 460 G HA2 0.165 4.125 3.960 0.000 0.000 0.270 460 G HA3 0.165 4.125 3.960 0.000 0.000 0.270 460 G C -1.025 174.010 174.900 0.225 0.000 1.423 460 G CA -0.647 44.599 45.100 0.243 0.000 1.055 460 G HN 0.496 nan 8.290 nan 0.000 0.536 461 E N -0.232 120.069 120.200 0.169 0.000 2.259 461 E HA 0.203 4.554 4.350 0.000 0.000 0.281 461 E C -0.218 176.478 176.600 0.159 0.000 1.027 461 E CA -0.151 56.323 56.400 0.124 0.000 0.838 461 E CB 0.668 30.410 29.700 0.069 0.000 1.066 461 E HN 0.373 nan 8.360 nan 0.000 0.401 462 E N 1.993 122.264 120.200 0.119 0.000 2.360 462 E HA 0.133 4.483 4.350 0.000 0.000 0.269 462 E C -1.027 175.654 176.600 0.135 0.000 1.022 462 E CA -0.179 56.296 56.400 0.126 0.000 0.887 462 E CB 1.301 31.021 29.700 0.034 0.000 0.990 462 E HN 0.187 nan 8.360 nan 0.000 0.426 463 V N 4.772 124.813 119.914 0.211 0.000 2.444 463 V HA 0.346 4.466 4.120 0.000 0.000 0.294 463 V C -0.359 175.819 176.094 0.141 0.000 1.022 463 V CA -0.644 61.774 62.300 0.197 0.000 0.850 463 V CB 1.535 33.550 31.823 0.320 0.000 0.992 463 V HN 0.603 nan 8.190 nan 0.000 0.426 464 R N 4.712 125.264 120.500 0.087 0.000 2.371 464 R HA 0.486 4.826 4.340 0.000 0.000 0.312 464 R C -2.685 173.655 176.300 0.067 0.000 0.980 464 R CA -1.669 54.462 56.100 0.050 0.000 0.867 464 R CB 1.755 32.071 30.300 0.026 0.000 1.163 464 R HN 0.467 nan 8.270 nan 0.000 0.492 465 P HA -0.057 nan 4.420 nan 0.000 0.267 465 P C -0.013 177.335 177.300 0.079 0.000 1.201 465 P CA 0.094 63.243 63.100 0.082 0.000 0.775 465 P CB 0.766 32.518 31.700 0.087 0.000 0.854 466 Q N 0.016 119.859 119.800 0.071 0.000 2.392 466 Q HA 0.070 4.411 4.340 0.000 0.000 0.219 466 Q C 0.043 176.087 176.000 0.075 0.000 0.895 466 Q CA 0.364 56.206 55.803 0.066 0.000 0.929 466 Q CB 0.337 29.104 28.738 0.049 0.000 1.077 466 Q HN 0.596 nan 8.270 nan 0.000 0.532 467 E N 0.637 120.878 120.200 0.068 0.000 2.319 467 E HA 0.294 4.644 4.350 0.000 0.000 0.268 467 E C -1.345 175.328 176.600 0.122 0.000 1.050 467 E CA -0.365 56.074 56.400 0.064 0.000 0.878 467 E CB 1.008 30.712 29.700 0.007 0.000 1.066 467 E HN -0.020 nan 8.360 nan 0.000 0.406 468 F N 3.439 123.362 119.950 -0.045 0.000 2.676 468 F HA 0.279 4.806 4.527 0.000 0.000 0.371 468 F C -1.924 173.815 175.800 -0.102 0.000 1.141 468 F CA -1.798 56.179 58.000 -0.039 0.000 1.133 468 F CB 1.436 40.431 39.000 -0.008 0.000 1.376 468 F HN 0.317 nan 8.300 nan 0.000 0.491 469 P HA 0.094 nan 4.420 nan 0.000 0.255 469 P C -0.326 176.641 177.300 -0.555 0.000 1.248 469 P CA 0.410 63.209 63.100 -0.501 0.000 0.807 469 P CB 0.045 31.361 31.700 -0.640 0.000 1.150 470 F N 0.905 120.639 119.950 -0.360 0.000 2.377 470 F HA 0.541 5.068 4.527 0.000 0.000 0.328 470 F C 0.916 176.770 175.800 0.091 0.000 1.094 470 F CA -0.766 57.112 58.000 -0.203 0.000 1.093 470 F CB 1.073 39.837 39.000 -0.393 0.000 1.214 470 F HN -0.194 nan 8.300 nan 0.000 0.518 471 E N 1.337 121.742 120.200 0.343 0.000 2.321 471 E HA 0.339 4.689 4.350 0.000 0.000 0.278 471 E C -1.057 175.691 176.600 0.246 0.000 0.902 471 E CA -0.938 55.628 56.400 0.276 0.000 0.758 471 E CB 1.358 31.174 29.700 0.193 0.000 1.213 471 E HN 0.543 nan 8.360 nan 0.000 0.426 472 R N 2.708 123.329 120.500 0.202 0.000 2.640 472 R HA -0.017 4.323 4.340 0.000 0.000 0.270 472 R C -0.061 176.322 176.300 0.140 0.000 1.024 472 R CA 1.044 57.239 56.100 0.159 0.000 1.085 472 R CB 0.129 30.500 30.300 0.118 0.000 0.963 472 R HN 0.803 nan 8.270 nan 0.000 0.426 473 E N -0.788 119.489 120.200 0.128 0.000 3.916 473 E HA -0.194 4.156 4.350 0.000 0.000 0.331 473 E C -0.644 176.030 176.600 0.123 0.000 0.729 473 E CA 1.114 57.580 56.400 0.110 0.000 1.222 473 E CB -0.458 29.296 29.700 0.091 0.000 1.633 473 E HN 0.409 nan 8.360 nan 0.000 0.437 474 K N 0.887 121.381 120.400 0.157 0.000 2.221 474 K HA 0.401 4.721 4.320 0.000 0.000 0.258 474 K C -2.378 174.340 176.600 0.196 0.000 0.944 474 K CA -2.272 54.111 56.287 0.161 0.000 0.823 474 K CB 1.410 34.009 32.500 0.165 0.000 1.113 474 K HN -0.093 nan 8.250 nan 0.000 0.431 475 P HA 0.275 nan 4.420 nan 0.000 0.274 475 P C -0.745 176.647 177.300 0.154 0.000 1.231 475 P CA -0.276 62.858 63.100 0.057 0.000 0.790 475 P CB 0.386 32.089 31.700 0.006 0.000 0.951 476 F N -0.637 119.355 119.950 0.070 0.000 2.650 476 F HA 0.754 5.281 4.527 0.000 0.000 0.320 476 F C -1.588 174.239 175.800 0.045 0.000 1.091 476 F CA -1.500 56.545 58.000 0.075 0.000 0.962 476 F CB 0.928 40.040 39.000 0.187 0.000 1.363 476 F HN 0.007 nan 8.300 nan 0.000 0.482 477 V N 2.643 122.736 119.914 0.298 0.000 2.483 477 V HA 0.467 4.588 4.120 0.000 0.000 0.297 477 V C -0.947 175.333 176.094 0.310 0.000 1.027 477 V CA -0.670 61.743 62.300 0.189 0.000 0.855 477 V CB 1.635 33.495 31.823 0.062 0.000 0.995 477 V HN 0.903 nan 8.190 nan 0.000 0.424 478 L N 6.128 127.551 121.223 0.333 0.000 2.313 478 L HA 0.792 5.133 4.340 0.000 0.000 0.283 478 L C -1.092 175.828 176.870 0.083 0.000 1.013 478 L CA -0.377 54.589 54.840 0.210 0.000 0.816 478 L CB 1.628 43.844 42.059 0.261 0.000 1.236 478 L HN 0.477 nan 8.230 nan 0.000 0.419 479 V N 6.254 126.187 119.914 0.031 0.000 2.495 479 V HA 0.481 4.601 4.120 0.000 0.000 0.298 479 V C -0.079 176.017 176.094 0.003 0.000 1.031 479 V CA -0.410 61.901 62.300 0.020 0.000 0.871 479 V CB 1.852 33.680 31.823 0.009 0.000 0.988 479 V HN 0.591 nan 8.190 nan 0.000 0.432 480 I N 4.639 125.219 120.570 0.015 0.000 2.411 480 I HA 0.396 4.566 4.170 0.000 0.000 0.284 480 I C -0.594 175.566 176.117 0.072 0.000 1.012 480 I CA -0.718 60.601 61.300 0.031 0.000 1.119 480 I CB 1.890 39.882 38.000 -0.013 0.000 1.261 480 I HN 0.274 nan 8.210 nan 0.000 0.448 481 V N 6.676 126.646 119.914 0.094 0.000 2.406 481 V HA 0.273 4.393 4.120 0.000 0.000 0.272 481 V C 0.378 176.568 176.094 0.160 0.000 1.043 481 V CA -0.586 61.775 62.300 0.103 0.000 0.915 481 V CB 1.354 33.221 31.823 0.072 0.000 0.988 481 V HN 0.390 nan 8.190 nan 0.000 0.466 482 I N 5.702 126.373 120.570 0.168 0.000 2.329 482 I HA 0.259 4.429 4.170 0.000 0.000 0.295 482 I C 0.606 176.802 176.117 0.132 0.000 1.109 482 I CA -0.067 61.367 61.300 0.224 0.000 1.297 482 I CB -0.163 37.964 38.000 0.211 0.000 1.433 482 I HN 0.632 nan 8.210 nan 0.000 0.509 483 Q N 3.468 123.327 119.800 0.098 0.000 2.185 483 Q HA 0.288 4.629 4.340 0.000 0.000 0.225 483 Q C 1.431 177.440 176.000 0.016 0.000 0.983 483 Q CA -0.210 55.619 55.803 0.044 0.000 0.950 483 Q CB 0.745 29.498 28.738 0.024 0.000 1.176 483 Q HN 0.674 nan 8.270 nan 0.000 0.510 484 S N -0.077 115.625 115.700 0.004 0.000 2.400 484 S HA -0.172 4.298 4.470 0.000 0.000 0.232 484 S C 0.754 175.333 174.600 -0.034 0.000 1.025 484 S CA 1.914 60.111 58.200 -0.005 0.000 0.993 484 S CB -0.079 63.120 63.200 -0.003 0.000 0.808 484 S HN 0.722 nan 8.310 nan 0.000 0.478 485 D N -0.226 120.136 120.400 -0.063 0.000 2.510 485 D HA 0.152 4.793 4.640 0.000 0.000 0.234 485 D C 0.531 176.722 176.300 -0.181 0.000 1.178 485 D CA 0.563 54.501 54.000 -0.102 0.000 0.816 485 D CB -0.014 40.744 40.800 -0.071 0.000 1.143 485 D HN 0.546 nan 8.370 nan 0.000 0.526 486 T N -2.728 111.712 114.554 -0.190 0.000 2.841 486 T HA 0.586 4.936 4.350 0.000 0.000 0.296 486 T C -1.344 173.203 174.700 -0.256 0.000 1.166 486 T CA -0.822 61.124 62.100 -0.257 0.000 1.007 486 T CB 1.368 70.181 68.868 -0.092 0.000 1.253 486 T HN -0.086 nan 8.240 nan 0.000 0.511 487 Y N 0.859 121.254 120.300 0.158 0.000 2.353 487 Y HA 0.502 5.053 4.550 0.000 0.000 0.340 487 Y C 0.663 176.642 175.900 0.132 0.000 0.972 487 Y CA -1.109 57.081 58.100 0.150 0.000 1.157 487 Y CB 1.092 39.666 38.460 0.190 0.000 1.157 487 Y HN 0.676 nan 8.280 nan 0.000 0.495 488 Q N 4.488 124.415 119.800 0.212 0.000 2.337 488 Q HA 0.446 4.786 4.340 0.000 0.000 0.255 488 Q C -1.125 174.946 176.000 0.120 0.000 0.997 488 Q CA -0.207 55.679 55.803 0.138 0.000 0.925 488 Q CB 0.444 29.235 28.738 0.089 0.000 1.212 488 Q HN 0.727 nan 8.270 nan 0.000 0.436 489 I N 3.540 124.179 120.570 0.115 0.000 2.354 489 I HA 0.325 4.495 4.170 0.000 0.000 0.292 489 I C -0.274 175.865 176.117 0.037 0.000 0.989 489 I CA -0.457 60.879 61.300 0.060 0.000 1.188 489 I CB 1.957 39.993 38.000 0.060 0.000 1.342 489 I HN 0.490 nan 8.210 nan 0.000 0.457 490 T N 5.397 119.956 114.554 0.008 0.000 2.887 490 T HA 0.605 4.955 4.350 0.000 0.000 0.288 490 T C -0.529 174.162 174.700 -0.016 0.000 1.021 490 T CA -0.524 61.575 62.100 -0.002 0.000 1.000 490 T CB 2.443 71.311 68.868 0.001 0.000 1.034 490 T HN 0.191 nan 8.240 nan 0.000 0.467 491 V N 3.668 123.556 119.914 -0.044 0.000 2.577 491 V HA 0.385 4.505 4.120 0.000 0.000 0.303 491 V C -0.169 175.890 176.094 -0.058 0.000 1.042 491 V CA -1.119 61.142 62.300 -0.065 0.000 0.872 491 V CB 1.567 33.240 31.823 -0.249 0.000 0.998 491 V HN 0.994 nan 8.190 nan 0.000 0.423 492 N N 3.737 122.442 118.700 0.007 0.000 2.721 492 N HA -0.226 4.515 4.740 0.000 0.000 0.249 492 N C 1.195 176.698 175.510 -0.011 0.000 1.072 492 N CA 1.713 54.769 53.050 0.008 0.000 0.710 492 N CB -1.095 37.391 38.487 -0.002 0.000 0.993 492 N HN 1.618 nan 8.380 nan 0.000 0.547 493 G N -1.235 107.557 108.800 -0.012 0.000 2.199 493 G HA2 -0.372 3.589 3.960 0.000 0.000 0.254 493 G HA3 -0.372 3.589 3.960 0.000 0.000 0.254 493 G C 0.004 174.894 174.900 -0.018 0.000 0.982 493 G CA 0.826 45.917 45.100 -0.016 0.000 0.632 493 G HN 0.699 nan 8.290 nan 0.000 0.529 494 K N 1.280 121.664 120.400 -0.027 0.000 2.206 494 K HA 0.599 4.919 4.320 0.000 0.000 0.264 494 K C -2.614 173.973 176.600 -0.022 0.000 0.967 494 K CA -2.379 53.893 56.287 -0.026 0.000 0.844 494 K CB 1.944 34.422 32.500 -0.036 0.000 1.099 494 K HN -0.024 nan 8.250 nan 0.000 0.441 495 P HA -0.023 nan 4.420 nan 0.000 0.268 495 P C -0.479 176.829 177.300 0.012 0.000 1.205 495 P CA -0.273 62.832 63.100 0.009 0.000 0.771 495 P CB 0.794 32.504 31.700 0.017 0.000 0.858 496 L N 4.625 125.868 121.223 0.033 0.000 2.519 496 L HA 0.450 4.790 4.340 0.000 0.000 0.194 496 L C 0.051 176.977 176.870 0.094 0.000 1.072 496 L CA 0.942 55.813 54.840 0.052 0.000 0.845 496 L CB 0.474 42.575 42.059 0.069 0.000 1.138 496 L HN 0.251 nan 8.230 nan 0.000 0.487 497 V N -0.260 119.730 119.914 0.127 0.000 3.098 497 V HA 0.404 4.524 4.120 0.000 0.000 0.294 497 V C -2.025 174.174 176.094 0.175 0.000 1.351 497 V CA -0.881 61.514 62.300 0.157 0.000 0.999 497 V CB 2.135 34.089 31.823 0.219 0.000 1.104 497 V HN 0.206 nan 8.190 nan 0.000 0.438 498 D N 4.485 124.977 120.400 0.153 0.000 2.280 498 D HA 0.367 5.007 4.640 0.000 0.000 0.236 498 D C -0.858 175.568 176.300 0.210 0.000 1.082 498 D CA 0.257 54.353 54.000 0.159 0.000 0.834 498 D CB 1.689 42.535 40.800 0.078 0.000 1.100 498 D HN 0.405 nan 8.370 nan 0.000 0.486 499 F N 4.247 124.281 119.950 0.140 0.000 2.408 499 F HA 0.326 4.853 4.527 0.000 0.000 0.344 499 F C -2.068 173.746 175.800 0.024 0.000 1.112 499 F CA -2.326 55.769 58.000 0.158 0.000 1.096 499 F CB 1.341 40.533 39.000 0.320 0.000 1.129 499 F HN 0.084 nan 8.300 nan 0.000 0.486 500 P HA -0.051 nan 4.420 nan 0.000 0.267 500 P C -1.278 175.809 177.300 -0.354 0.000 1.205 500 P CA 0.048 62.883 63.100 -0.443 0.000 0.765 500 P CB 0.555 31.985 31.700 -0.450 0.000 0.828 501 Q N 2.997 122.574 119.800 -0.372 0.000 2.301 501 Q HA 0.011 4.352 4.340 0.000 0.000 0.262 501 Q C 1.186 177.143 176.000 -0.070 0.000 1.168 501 Q CA 0.411 56.032 55.803 -0.304 0.000 0.908 501 Q CB 0.417 28.971 28.738 -0.307 0.000 1.348 501 Q HN 0.409 nan 8.270 nan 0.000 0.441 502 R N 1.736 122.281 120.500 0.076 0.000 2.123 502 R HA 0.208 4.548 4.340 0.000 0.000 0.209 502 R C 0.203 176.562 176.300 0.098 0.000 1.078 502 R CA 0.518 56.664 56.100 0.077 0.000 1.028 502 R CB 0.529 30.902 30.300 0.123 0.000 0.939 502 R HN 0.389 nan 8.270 nan 0.000 0.463 503 L N 1.309 122.628 121.223 0.160 0.000 2.341 503 L HA 0.377 4.718 4.340 0.000 0.000 0.278 503 L C -0.429 176.530 176.870 0.147 0.000 1.005 503 L CA -0.711 54.207 54.840 0.129 0.000 0.818 503 L CB 1.980 44.113 42.059 0.122 0.000 1.259 503 L HN 0.072 nan 8.230 nan 0.000 0.418 504 Q N 1.701 121.561 119.800 0.099 0.000 2.259 504 Q HA 0.480 4.820 4.340 0.000 0.000 0.246 504 Q C 0.365 176.419 176.000 0.089 0.000 0.920 504 Q CA 0.281 56.142 55.803 0.097 0.000 0.895 504 Q CB 1.520 30.296 28.738 0.063 0.000 1.220 504 Q HN 0.869 nan 8.270 nan 0.000 0.439 505 G N 3.893 112.750 108.800 0.094 0.000 2.600 505 G HA2 -0.179 3.781 3.960 0.000 0.000 0.251 505 G HA3 -0.179 3.781 3.960 0.000 0.000 0.251 505 G C -0.293 174.646 174.900 0.065 0.000 1.142 505 G CA -0.305 44.837 45.100 0.070 0.000 0.994 505 G HN 0.652 nan 8.290 nan 0.000 0.511 506 I N 1.095 121.709 120.570 0.075 0.000 2.741 506 I HA 0.168 4.338 4.170 0.000 0.000 0.288 506 I C 1.877 178.017 176.117 0.038 0.000 1.192 506 I CA 1.359 62.689 61.300 0.050 0.000 1.426 506 I CB 0.899 38.920 38.000 0.036 0.000 1.367 506 I HN 0.475 nan 8.210 nan 0.000 0.563 507 T N 3.319 117.892 114.554 0.033 0.000 2.985 507 T HA 0.264 4.615 4.350 0.000 0.000 0.254 507 T C 0.384 175.101 174.700 0.027 0.000 1.021 507 T CA -0.445 61.672 62.100 0.029 0.000 0.957 507 T CB 0.240 69.124 68.868 0.028 0.000 1.047 507 T HN 0.750 nan 8.240 nan 0.000 0.511 508 R N -0.450 120.068 120.500 0.029 0.000 2.728 508 R HA 0.729 5.069 4.340 0.000 0.000 0.274 508 R C -2.147 174.174 176.300 0.035 0.000 1.032 508 R CA -1.028 55.091 56.100 0.031 0.000 0.866 508 R CB 0.678 31.003 30.300 0.041 0.000 1.263 508 R HN 0.087 nan 8.270 nan 0.000 0.475 509 A N 0.884 123.725 122.820 0.036 0.000 2.331 509 A HA 0.714 5.034 4.320 0.000 0.000 0.320 509 A C -0.922 176.712 177.584 0.083 0.000 1.138 509 A CA -0.585 51.481 52.037 0.048 0.000 0.790 509 A CB 1.850 20.866 19.000 0.026 0.000 1.206 509 A HN 0.622 nan 8.150 nan 0.000 0.470 510 S N 1.748 117.531 115.700 0.138 0.000 2.672 510 S HA 0.595 5.065 4.470 0.000 0.000 0.291 510 S C -1.378 173.407 174.600 0.308 0.000 1.145 510 S CA -0.449 57.879 58.200 0.213 0.000 1.013 510 S CB 0.757 64.113 63.200 0.261 0.000 1.017 510 S HN 1.151 nan 8.310 nan 0.000 0.487 511 L N 4.921 126.369 121.223 0.375 0.000 2.334 511 L HA 0.933 5.274 4.340 0.000 0.000 0.276 511 L C -0.530 176.708 176.870 0.613 0.000 1.014 511 L CA 0.246 55.353 54.840 0.445 0.000 0.815 511 L CB 1.977 44.252 42.059 0.360 0.000 1.268 511 L HN 0.779 nan 8.230 nan 0.000 0.428 512 S N 2.361 118.362 115.700 0.500 0.000 2.570 512 S HA 1.020 5.491 4.470 0.000 0.000 0.270 512 S C -0.335 174.351 174.600 0.144 0.000 1.149 512 S CA -0.074 58.362 58.200 0.393 0.000 0.837 512 S CB 1.405 64.984 63.200 0.631 0.000 1.124 512 S HN 1.874 nan 8.310 nan 0.000 0.465 513 G N 1.057 109.782 108.800 -0.125 0.000 2.297 513 G HA2 0.052 4.013 3.960 0.000 0.000 0.209 513 G HA3 0.052 4.013 3.960 0.000 0.000 0.209 513 G C -1.672 172.876 174.900 -0.588 0.000 1.267 513 G CA -0.230 44.394 45.100 -0.793 0.000 1.127 513 G HN 0.747 nan 8.290 nan 0.000 0.498 514 D N 1.667 121.759 120.400 -0.515 0.000 3.057 514 D HA 0.397 5.037 4.640 0.000 0.000 0.246 514 D C 0.272 176.596 176.300 0.040 0.000 1.238 514 D CA 0.484 54.362 54.000 -0.203 0.000 0.949 514 D CB -0.092 40.688 40.800 -0.033 0.000 1.086 514 D HN 0.351 nan 8.370 nan 0.000 0.487 515 L N 0.427 121.691 121.223 0.069 0.000 2.365 515 L HA 0.537 4.877 4.340 0.000 0.000 0.273 515 L C 0.216 177.172 176.870 0.143 0.000 1.000 515 L CA -1.199 53.675 54.840 0.056 0.000 0.819 515 L CB 2.146 44.137 42.059 -0.113 0.000 1.284 515 L HN -0.143 nan 8.230 nan 0.000 0.418 516 V N -1.098 118.760 119.914 -0.094 0.000 3.113 516 V HA 0.591 4.712 4.120 0.000 0.000 0.316 516 V C 0.105 175.967 176.094 -0.388 0.000 1.125 516 V CA -0.860 61.229 62.300 -0.351 0.000 1.026 516 V CB 1.565 32.935 31.823 -0.754 0.000 1.080 516 V HN 0.795 nan 8.190 nan 0.000 0.444 517 F N -0.116 119.769 119.950 -0.109 0.000 3.074 517 F HA -0.188 4.339 4.527 0.000 0.000 0.287 517 F C 0.914 176.589 175.800 -0.207 0.000 0.932 517 F CA 0.455 58.369 58.000 -0.144 0.000 0.995 517 F CB -1.976 36.953 39.000 -0.120 0.000 0.966 517 F HN 0.937 nan 8.300 nan 0.000 0.721 518 T N -0.984 113.481 114.554 -0.147 0.000 2.904 518 T HA 0.676 5.027 4.350 0.000 0.000 0.290 518 T C -0.171 174.394 174.700 -0.225 0.000 1.018 518 T CA -0.681 61.266 62.100 -0.255 0.000 1.075 518 T CB 2.627 71.254 68.868 -0.402 0.000 0.986 518 T HN 0.462 nan 8.240 nan 0.000 0.523 519 R N 1.596 121.977 120.500 -0.199 0.000 2.515 519 R HA 0.547 4.887 4.340 0.000 0.000 0.278 519 R C -1.682 174.546 176.300 -0.121 0.000 1.107 519 R CA -0.663 55.347 56.100 -0.150 0.000 0.945 519 R CB 1.305 31.539 30.300 -0.110 0.000 1.219 519 R HN 0.726 nan 8.270 nan 0.000 0.434 520 L N 3.023 124.183 121.223 -0.106 0.000 2.329 520 L HA 0.657 4.997 4.340 0.000 0.000 0.279 520 L C -0.608 176.218 176.870 -0.072 0.000 1.014 520 L CA -0.504 54.295 54.840 -0.067 0.000 0.814 520 L CB 2.444 44.471 42.059 -0.053 0.000 1.257 520 L HN 0.698 nan 8.230 nan 0.000 0.424 521 T N 2.933 117.453 114.554 -0.058 0.000 2.916 521 T HA 0.449 4.799 4.350 0.000 0.000 0.305 521 T C -0.823 173.807 174.700 -0.116 0.000 1.119 521 T CA -0.550 61.467 62.100 -0.139 0.000 1.008 521 T CB 2.208 70.945 68.868 -0.218 0.000 1.129 521 T HN 0.458 nan 8.240 nan 0.000 0.480 522 M N 2.899 122.386 119.600 -0.188 0.000 2.294 522 M HA 0.556 5.036 4.480 0.000 0.000 0.335 522 M C -1.850 174.316 176.300 -0.222 0.000 1.079 522 M CA -0.723 54.516 55.300 -0.102 0.000 0.982 522 M CB 1.156 33.729 32.600 -0.044 0.000 1.651 522 M HN 0.705 nan 8.290 nan 0.000 0.437 523 Y N 4.923 125.223 120.300 0.001 0.000 2.387 523 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 523 Y C -2.009 173.896 175.900 0.008 0.000 1.067 523 Y CA -1.760 56.341 58.100 0.002 0.000 1.114 523 Y CB 0.991 39.452 38.460 0.001 0.000 1.208 523 Y HN 0.497 nan 8.280 nan 0.000 0.458 524 P HA 0.143 nan 4.420 nan 0.000 0.274 524 P C -2.722 174.634 177.300 0.093 0.000 1.256 524 P CA -1.732 61.424 63.100 0.093 0.000 0.795 524 P CB 0.235 31.975 31.700 0.066 0.000 1.038 525 P HA 0.020 nan 4.420 nan 0.000 0.265 525 P C 1.047 178.373 177.300 0.044 0.000 1.187 525 P CA 1.331 64.462 63.100 0.052 0.000 0.766 525 P CB -0.338 31.387 31.700 0.042 0.000 0.820 526 G N 1.434 110.254 108.800 0.033 0.000 2.155 526 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 526 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 526 G C 0.107 175.020 174.900 0.022 0.000 0.983 526 G CA -0.004 45.110 45.100 0.023 0.000 0.676 526 G HN 0.666 nan 8.290 nan 0.000 0.528 527 D N 0.753 121.173 120.400 0.033 0.000 2.348 527 D HA 0.311 4.951 4.640 0.000 0.000 0.253 527 D C -0.218 176.063 176.300 -0.032 0.000 1.161 527 D CA -1.023 52.994 54.000 0.029 0.000 0.876 527 D CB 1.427 42.287 40.800 0.099 0.000 1.160 527 D HN 0.181 nan 8.370 nan 0.000 0.459 528 P HA -0.030 nan 4.420 nan 0.000 0.231 528 P C 1.182 178.411 177.300 -0.118 0.000 1.168 528 P CA 0.207 63.270 63.100 -0.062 0.000 0.779 528 P CB 0.546 32.224 31.700 -0.036 0.000 0.844 529 R N 1.534 121.919 120.500 -0.191 0.000 2.066 529 R HA -0.019 4.322 4.340 0.000 0.000 0.232 529 R C -0.678 175.409 176.300 -0.355 0.000 1.131 529 R CA 1.607 57.542 56.100 -0.276 0.000 0.955 529 R CB -2.193 27.906 30.300 -0.335 0.000 0.851 529 R HN 0.132 nan 8.270 nan 0.000 0.432 530 P HA -0.158 nan 4.420 nan 0.000 0.216 530 P C 1.124 178.321 177.300 -0.171 0.000 1.150 530 P CA 1.702 64.586 63.100 -0.360 0.000 0.843 530 P CB -0.261 31.268 31.700 -0.285 0.000 0.787 531 T N -2.312 112.162 114.554 -0.134 0.000 2.746 531 T HA -0.136 4.214 4.350 0.000 0.000 0.267 531 T C 1.581 176.244 174.700 -0.063 0.000 1.039 531 T CA 2.021 64.076 62.100 -0.075 0.000 1.142 531 T CB -0.726 68.107 68.868 -0.058 0.000 0.866 531 T HN 0.097 nan 8.240 nan 0.000 0.444 532 T N 0.864 115.374 114.554 -0.074 0.000 3.182 532 T HA 0.366 4.716 4.350 0.000 0.000 0.277 532 T C -0.239 174.429 174.700 -0.052 0.000 1.013 532 T CA -0.557 61.511 62.100 -0.053 0.000 0.900 532 T CB -0.330 68.511 68.868 -0.046 0.000 1.098 532 T HN 0.156 nan 8.240 nan 0.000 0.543 533 L N 2.689 123.872 121.223 -0.066 0.000 2.331 533 L HA 0.625 4.966 4.340 0.000 0.000 0.278 533 L C -0.953 175.901 176.870 -0.026 0.000 1.106 533 L CA -0.175 54.633 54.840 -0.054 0.000 0.824 533 L CB 0.435 42.449 42.059 -0.075 0.000 1.142 533 L HN 0.231 nan 8.230 nan 0.000 0.443 534 L N 6.000 127.213 121.223 -0.017 0.000 2.350 534 L HA 0.657 4.997 4.340 0.000 0.000 0.260 534 L C -2.123 174.746 176.870 -0.001 0.000 1.015 534 L CA -1.891 52.948 54.840 -0.002 0.000 0.821 534 L CB 2.111 44.167 42.059 -0.004 0.000 1.370 534 L HN 0.524 nan 8.230 nan 0.000 0.416 535 P HA 0.251 nan 4.420 nan 0.000 0.274 535 P C -2.647 174.652 177.300 -0.002 0.000 1.237 535 P CA -1.029 62.073 63.100 0.004 0.000 0.793 535 P CB -0.357 31.364 31.700 0.034 0.000 0.977 536 P HA 0.316 nan 4.420 nan 0.000 0.276 536 P C -2.365 174.934 177.300 -0.001 0.000 1.261 536 P CA -1.609 61.482 63.100 -0.014 0.000 0.800 536 P CB -1.164 30.517 31.700 -0.032 0.000 1.066 537 P HA 0.053 nan 4.420 nan 0.000 0.270 537 P C 0.161 177.468 177.300 0.011 0.000 1.223 537 P CA -0.111 62.993 63.100 0.008 0.000 0.785 537 P CB 0.238 31.940 31.700 0.002 0.000 0.923 538 A N 1.466 124.302 122.820 0.026 0.000 2.252 538 A HA 0.424 4.745 4.320 0.000 0.000 0.207 538 A C 0.877 178.479 177.584 0.029 0.000 1.194 538 A CA 0.749 52.810 52.037 0.039 0.000 0.809 538 A CB -1.431 17.604 19.000 0.057 0.000 0.814 538 A HN 0.934 nan 8.150 nan 0.000 0.482 539 A N -0.582 122.246 122.820 0.012 0.000 3.277 539 A HA 0.031 4.351 4.320 0.000 0.000 0.654 539 A C -2.561 175.032 177.584 0.015 0.000 0.495 539 A CA 0.114 52.154 52.037 0.005 0.000 0.233 539 A CB -1.628 17.369 19.000 -0.006 0.000 3.774 539 A HN 0.522 nan 8.150 nan 0.000 0.535 540 P HA 0.460 nan 4.420 nan 0.000 0.284 540 P C 0.260 177.571 177.300 0.019 0.000 1.343 540 P CA 0.111 63.219 63.100 0.014 0.000 0.826 540 P CB 0.995 32.700 31.700 0.008 0.000 0.956 541 L N 1.492 122.730 121.223 0.025 0.000 3.781 541 L HA -0.238 4.102 4.340 0.000 0.000 0.426 541 L C -0.267 176.622 176.870 0.032 0.000 1.197 541 L CA 0.913 55.770 54.840 0.028 0.000 0.907 541 L CB -1.821 40.253 42.059 0.024 0.000 1.812 541 L HN 0.381 nan 8.230 nan 0.000 0.956 542 D N -1.136 119.287 120.400 0.037 0.000 2.313 542 D HA 0.422 5.062 4.640 0.000 0.000 0.247 542 D C 0.010 176.346 176.300 0.059 0.000 1.094 542 D CA -0.026 53.999 54.000 0.041 0.000 0.925 542 D CB 1.075 41.897 40.800 0.038 0.000 1.188 542 D HN -0.012 nan 8.370 nan 0.000 0.430 543 V N 4.237 124.191 119.914 0.065 0.000 2.258 543 V HA 0.229 4.349 4.120 0.000 0.000 0.258 543 V C 0.354 176.515 176.094 0.113 0.000 1.121 543 V CA -0.551 61.793 62.300 0.073 0.000 0.942 543 V CB -0.215 31.642 31.823 0.057 0.000 1.170 543 V HN 0.402 nan 8.190 nan 0.000 0.487 544 I N 8.125 128.762 120.570 0.113 0.000 2.578 544 I HA 0.153 4.323 4.170 0.000 0.000 0.286 544 I C -1.406 174.718 176.117 0.012 0.000 1.126 544 I CA -1.125 60.236 61.300 0.101 0.000 1.380 544 I CB 0.550 38.597 38.000 0.078 0.000 1.408 544 I HN 0.411 nan 8.210 nan 0.000 0.532 545 P HA -0.008 nan 4.420 nan 0.000 0.269 545 P C -0.750 176.488 177.300 -0.104 0.000 1.209 545 P CA -0.168 62.890 63.100 -0.069 0.000 0.776 545 P CB 0.639 32.276 31.700 -0.105 0.000 0.876 546 D N 2.120 122.477 120.400 -0.071 0.000 2.713 546 D HA 0.175 4.815 4.640 0.000 0.000 0.229 546 D C 1.253 177.480 176.300 -0.123 0.000 1.136 546 D CA -0.023 53.943 54.000 -0.057 0.000 1.010 546 D CB 0.208 41.000 40.800 -0.014 0.000 1.084 546 D HN 0.357 nan 8.370 nan 0.000 0.495 547 A N 0.287 122.944 122.820 -0.272 0.000 2.119 547 A HA -0.113 4.207 4.320 0.000 0.000 0.216 547 A C 0.861 178.145 177.584 -0.501 0.000 1.152 547 A CA 0.893 52.618 52.037 -0.519 0.000 0.708 547 A CB -0.041 18.416 19.000 -0.905 0.000 0.805 547 A HN 0.370 nan 8.150 nan 0.000 0.460 548 Y N -2.376 117.988 120.300 0.107 0.000 2.448 548 Y HA 0.368 4.918 4.550 0.000 0.000 0.257 548 Y C 0.046 176.119 175.900 0.288 0.000 1.089 548 Y CA -0.756 57.477 58.100 0.221 0.000 1.245 548 Y CB 0.725 39.375 38.460 0.317 0.000 1.282 548 Y HN -0.047 nan 8.280 nan 0.000 0.529 549 V N 1.856 121.944 119.914 0.290 0.000 2.588 549 V HA 0.448 4.568 4.120 0.000 0.000 0.304 549 V C -1.319 174.879 176.094 0.174 0.000 1.042 549 V CA -0.913 61.533 62.300 0.244 0.000 0.877 549 V CB 2.509 34.423 31.823 0.152 0.000 0.996 549 V HN -0.038 nan 8.190 nan 0.000 0.425 550 L N 4.754 126.091 121.223 0.190 0.000 2.343 550 L HA 0.529 4.869 4.340 0.000 0.000 0.278 550 L C -0.127 176.804 176.870 0.102 0.000 0.996 550 L CA 0.082 54.994 54.840 0.120 0.000 0.831 550 L CB 1.485 43.603 42.059 0.099 0.000 1.232 550 L HN 0.744 nan 8.230 nan 0.000 0.413 551 N N 5.280 124.002 118.700 0.036 0.000 2.514 551 N HA 0.309 5.049 4.740 0.000 0.000 0.277 551 N C -1.301 174.057 175.510 -0.253 0.000 1.126 551 N CA -0.386 52.566 53.050 -0.162 0.000 0.978 551 N CB 0.745 39.164 38.487 -0.113 0.000 1.106 551 N HN 0.677 nan 8.380 nan 0.000 0.461 552 L N 5.986 126.994 121.223 -0.357 0.000 2.356 552 L HA 0.354 4.694 4.340 0.000 0.000 0.264 552 L C -1.545 175.159 176.870 -0.276 0.000 1.029 552 L CA -1.686 52.925 54.840 -0.381 0.000 0.897 552 L CB 1.627 43.496 42.059 -0.317 0.000 1.256 552 L HN 0.441 nan 8.230 nan 0.000 0.444 553 P HA -0.167 nan 4.420 nan 0.000 0.216 553 P C 1.144 178.379 177.300 -0.108 0.000 1.150 553 P CA 1.429 64.452 63.100 -0.129 0.000 0.843 553 P CB 0.070 31.736 31.700 -0.057 0.000 0.787 554 T N -5.241 109.260 114.554 -0.089 0.000 3.174 554 T HA 0.540 4.890 4.350 0.000 0.000 0.269 554 T C 0.963 175.618 174.700 -0.075 0.000 1.017 554 T CA 0.068 62.129 62.100 -0.066 0.000 0.899 554 T CB -0.312 68.539 68.868 -0.028 0.000 1.077 554 T HN 0.333 nan 8.240 nan 0.000 0.552 555 G N 1.941 110.676 108.800 -0.109 0.000 2.569 555 G HA2 -0.178 3.783 3.960 0.000 0.000 0.259 555 G HA3 -0.178 3.783 3.960 0.000 0.000 0.259 555 G C -0.672 174.200 174.900 -0.047 0.000 1.263 555 G CA -0.219 44.827 45.100 -0.091 0.000 0.928 555 G HN 0.667 nan 8.290 nan 0.000 0.572 556 L N 1.117 122.336 121.223 -0.006 0.000 2.325 556 L HA 0.710 5.051 4.340 0.000 0.000 0.278 556 L C 0.826 177.710 176.870 0.025 0.000 1.023 556 L CA -0.233 54.632 54.840 0.042 0.000 0.811 556 L CB 2.206 44.332 42.059 0.111 0.000 1.249 556 L HN 1.057 nan 8.230 nan 0.000 0.431 557 T N -0.448 114.136 114.554 0.050 0.000 2.887 557 T HA 0.558 4.908 4.350 0.000 0.000 0.288 557 T C -2.785 171.960 174.700 0.075 0.000 1.021 557 T CA -2.519 59.607 62.100 0.043 0.000 1.000 557 T CB 1.811 70.704 68.868 0.041 0.000 1.034 557 T HN 0.160 nan 8.240 nan 0.000 0.467 558 P HA 0.119 nan 4.420 nan 0.000 0.264 558 P C 0.339 177.692 177.300 0.089 0.000 1.179 558 P CA 0.289 63.447 63.100 0.096 0.000 0.763 558 P CB 0.131 31.880 31.700 0.080 0.000 0.806 559 R N -1.737 118.825 120.500 0.104 0.000 3.728 559 R HA -0.108 4.232 4.340 0.000 0.000 0.478 559 R C -0.085 176.283 176.300 0.114 0.000 0.932 559 R CA 0.971 57.131 56.100 0.099 0.000 1.317 559 R CB -2.870 27.474 30.300 0.073 0.000 1.987 559 R HN 0.456 nan 8.270 nan 0.000 0.509 560 T N 1.894 116.527 114.554 0.132 0.000 2.870 560 T HA 0.369 4.719 4.350 0.000 0.000 0.300 560 T C -0.115 174.689 174.700 0.173 0.000 0.989 560 T CA -0.167 62.022 62.100 0.149 0.000 1.139 560 T CB 1.085 70.045 68.868 0.154 0.000 0.920 560 T HN 0.122 nan 8.240 nan 0.000 0.537 561 L N 5.594 126.917 121.223 0.167 0.000 2.298 561 L HA 0.551 4.891 4.340 0.000 0.000 0.284 561 L C -1.104 175.873 176.870 0.178 0.000 1.013 561 L CA -0.395 54.553 54.840 0.179 0.000 0.824 561 L CB 0.605 42.769 42.059 0.174 0.000 1.221 561 L HN 0.565 nan 8.230 nan 0.000 0.418 562 L N 4.951 126.275 121.223 0.168 0.000 2.295 562 L HA 0.579 4.919 4.340 0.000 0.000 0.285 562 L C -0.250 176.702 176.870 0.138 0.000 1.035 562 L CA -0.396 54.536 54.840 0.153 0.000 0.806 562 L CB 1.686 43.814 42.059 0.115 0.000 1.214 562 L HN 0.594 nan 8.230 nan 0.000 0.426 563 T N 2.634 117.277 114.554 0.148 0.000 2.809 563 T HA 0.505 4.856 4.350 0.000 0.000 0.284 563 T C -0.334 174.458 174.700 0.153 0.000 0.992 563 T CA -0.445 61.745 62.100 0.150 0.000 0.957 563 T CB 1.854 70.815 68.868 0.155 0.000 0.942 563 T HN 0.163 nan 8.240 nan 0.000 0.439 564 V N 4.182 124.191 119.914 0.158 0.000 2.409 564 V HA 0.697 4.817 4.120 0.000 0.000 0.291 564 V C 0.382 176.588 176.094 0.187 0.000 1.020 564 V CA -0.822 61.581 62.300 0.172 0.000 0.848 564 V CB 1.637 33.576 31.823 0.194 0.000 0.990 564 V HN 1.090 nan 8.190 nan 0.000 0.430 565 T N 1.151 115.738 114.554 0.056 0.000 2.908 565 T HA 0.973 5.323 4.350 0.000 0.000 0.290 565 T C -0.110 174.326 174.700 -0.441 0.000 1.034 565 T CA -0.359 61.636 62.100 -0.175 0.000 1.010 565 T CB 2.234 71.047 68.868 -0.091 0.000 1.068 565 T HN 1.300 nan 8.240 nan 0.000 0.481 566 G N 0.091 108.305 108.800 -0.976 0.000 2.368 566 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 566 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 566 G C -1.457 172.843 174.900 -1.001 0.000 1.467 566 G CA -0.831 43.722 45.100 -0.910 0.000 0.804 566 G HN 0.827 nan 8.290 nan 0.000 0.535 567 T N 2.679 116.960 114.554 -0.456 0.000 2.890 567 T HA 0.597 4.948 4.350 0.000 0.000 0.295 567 T C -2.796 171.861 174.700 -0.072 0.000 0.993 567 T CA -0.866 61.114 62.100 -0.200 0.000 0.979 567 T CB 2.142 70.945 68.868 -0.108 0.000 0.967 567 T HN 0.358 nan 8.240 nan 0.000 0.441 568 P HA 0.134 nan 4.420 nan 0.000 0.265 568 P C 0.580 177.847 177.300 -0.054 0.000 1.193 568 P CA -0.209 62.874 63.100 -0.028 0.000 0.765 568 P CB 0.111 31.767 31.700 -0.074 0.000 0.823 569 T N 1.249 115.781 114.554 -0.037 0.000 2.766 569 T HA 0.163 4.514 4.350 0.000 0.000 0.295 569 T C -1.705 172.962 174.700 -0.056 0.000 1.024 569 T CA -1.423 60.678 62.100 0.002 0.000 1.018 569 T CB -0.450 68.479 68.868 0.101 0.000 1.002 569 T HN 0.189 nan 8.240 nan 0.000 0.532 570 P HA 0.075 nan 4.420 nan 0.000 0.219 570 P C 0.766 178.035 177.300 -0.051 0.000 1.146 570 P CA 0.936 64.014 63.100 -0.036 0.000 0.808 570 P CB -0.001 31.688 31.700 -0.018 0.000 0.779 571 L N -2.185 119.005 121.223 -0.055 0.000 3.066 571 L HA 0.364 4.704 4.340 0.000 0.000 0.265 571 L C 0.534 177.371 176.870 -0.055 0.000 1.232 571 L CA -0.829 53.983 54.840 -0.046 0.000 1.031 571 L CB -0.157 41.883 42.059 -0.030 0.000 1.379 571 L HN -0.172 nan 8.230 nan 0.000 0.563 572 A N 0.494 123.237 122.820 -0.127 0.000 2.567 572 A HA -0.000 4.320 4.320 0.000 0.000 0.240 572 A C 1.073 178.690 177.584 0.055 0.000 1.053 572 A CA 0.439 52.421 52.037 -0.092 0.000 0.755 572 A CB 0.245 19.000 19.000 -0.409 0.000 0.978 572 A HN 0.527 nan 8.150 nan 0.000 0.507 573 E N 0.939 121.412 120.200 0.456 0.000 2.201 573 E HA 0.272 4.623 4.350 0.000 0.000 0.193 573 E C -0.134 176.773 176.600 0.512 0.000 0.957 573 E CA 0.843 57.520 56.400 0.461 0.000 0.858 573 E CB 0.300 30.328 29.700 0.546 0.000 0.816 573 E HN 0.828 nan 8.360 nan 0.000 0.475 574 F N -0.301 119.740 119.950 0.151 0.000 2.741 574 F HA 0.529 5.056 4.527 0.000 0.000 0.311 574 F C -1.737 174.056 175.800 -0.013 0.000 1.149 574 F CA -1.672 56.333 58.000 0.009 0.000 0.930 574 F CB 1.010 39.916 39.000 -0.157 0.000 1.312 574 F HN -0.143 nan 8.300 nan 0.000 0.450 575 F N 0.666 120.381 119.950 -0.391 0.000 2.645 575 F HA 0.886 5.413 4.527 0.000 0.000 0.310 575 F C -2.105 173.467 175.800 -0.379 0.000 1.102 575 F CA -1.587 56.033 58.000 -0.633 0.000 0.952 575 F CB 1.664 40.383 39.000 -0.468 0.000 1.326 575 F HN 0.555 nan 8.300 nan 0.000 0.456 576 I N 2.429 122.734 120.570 -0.442 0.000 2.545 576 I HA 0.586 4.757 4.170 0.000 0.000 0.292 576 I C -1.257 174.663 176.117 -0.329 0.000 1.040 576 I CA -1.278 59.690 61.300 -0.553 0.000 1.068 576 I CB 2.315 39.853 38.000 -0.770 0.000 1.251 576 I HN 0.523 nan 8.210 nan 0.000 0.424 577 V N 5.408 125.261 119.914 -0.102 0.000 2.444 577 V HA 0.460 4.580 4.120 0.000 0.000 0.294 577 V C -0.564 175.570 176.094 0.067 0.000 1.022 577 V CA -0.717 61.616 62.300 0.054 0.000 0.850 577 V CB 1.663 33.574 31.823 0.146 0.000 0.992 577 V HN 0.620 nan 8.190 nan 0.000 0.426 578 N N 3.885 122.679 118.700 0.157 0.000 2.321 578 N HA 0.653 5.393 4.740 0.000 0.000 0.299 578 N C -1.214 174.409 175.510 0.189 0.000 1.048 578 N CA -0.528 52.654 53.050 0.220 0.000 0.836 578 N CB 2.345 41.041 38.487 0.349 0.000 1.269 578 N HN 0.380 nan 8.380 nan 0.000 0.486 579 L N 1.996 123.288 121.223 0.116 0.000 2.280 579 L HA 0.520 4.861 4.340 0.000 0.000 0.287 579 L C -0.123 176.846 176.870 0.166 0.000 1.023 579 L CA -0.869 54.039 54.840 0.114 0.000 0.819 579 L CB 1.176 43.227 42.059 -0.013 0.000 1.212 579 L HN 0.336 nan 8.230 nan 0.000 0.420 580 V N -0.193 119.862 119.914 0.235 0.000 2.962 580 V HA 0.485 4.605 4.120 0.000 0.000 0.313 580 V C 0.529 176.851 176.094 0.380 0.000 1.099 580 V CA -0.704 61.736 62.300 0.233 0.000 0.971 580 V CB 1.727 33.674 31.823 0.206 0.000 1.028 580 V HN 0.524 nan 8.190 nan 0.000 0.430 581 Y N 0.276 120.649 120.300 0.122 0.000 2.200 581 Y HA 0.196 4.747 4.550 0.000 0.000 0.290 581 Y C 1.187 177.213 175.900 0.210 0.000 1.137 581 Y CA 1.619 59.789 58.100 0.116 0.000 1.163 581 Y CB 0.068 38.559 38.460 0.052 0.000 0.988 581 Y HN 0.858 nan 8.280 nan 0.000 0.518 582 D N -1.182 119.430 120.400 0.352 0.000 2.857 582 D HA 0.206 4.847 4.640 0.000 0.000 0.227 582 D C -1.556 174.777 176.300 0.054 0.000 1.192 582 D CA -0.682 53.472 54.000 0.257 0.000 0.857 582 D CB 2.077 42.977 40.800 0.168 0.000 1.645 582 D HN -0.135 nan 8.370 nan 0.000 0.482 583 L N 4.380 125.421 121.223 -0.303 0.000 2.313 583 L HA 0.373 4.713 4.340 0.000 0.000 0.282 583 L C -0.700 176.131 176.870 -0.066 0.000 1.092 583 L CA 0.415 55.034 54.840 -0.369 0.000 0.831 583 L CB 0.199 41.715 42.059 -0.906 0.000 1.159 583 L HN 0.417 nan 8.230 nan 0.000 0.442 584 H N 2.944 121.967 119.070 -0.078 0.000 3.060 584 H HA 0.021 4.577 4.556 0.000 0.000 0.330 584 H C -0.575 174.772 175.328 0.032 0.000 1.305 584 H CA -0.532 55.508 56.048 -0.013 0.000 1.209 584 H CB 0.913 30.663 29.762 -0.020 0.000 1.913 584 H HN 0.635 nan 8.280 nan 0.000 0.534 585 Y N 2.619 122.799 120.300 -0.200 0.000 2.274 585 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 585 Y C 0.545 176.448 175.900 0.005 0.000 1.145 585 Y CA 2.161 60.185 58.100 -0.126 0.000 1.203 585 Y CB 0.364 38.717 38.460 -0.179 0.000 0.984 585 Y HN 0.499 nan 8.280 nan 0.000 0.533 586 D N 0.163 120.684 120.400 0.202 0.000 2.886 586 D HA 0.123 4.763 4.640 0.000 0.000 0.355 586 D C -0.948 175.333 176.300 -0.032 0.000 1.274 586 D CA -0.064 53.917 54.000 -0.032 0.000 0.836 586 D CB 0.063 40.880 40.800 0.028 0.000 1.109 586 D HN 0.073 nan 8.370 nan 0.000 0.488 587 S N 0.749 116.431 115.700 -0.029 0.000 2.546 587 S HA 0.026 4.497 4.470 0.000 0.000 0.290 587 S C 1.454 175.907 174.600 -0.245 0.000 1.290 587 S CA 0.090 58.216 58.200 -0.123 0.000 1.069 587 S CB 0.642 63.833 63.200 -0.017 0.000 0.846 587 S HN 0.284 nan 8.310 nan 0.000 0.495 588 K N 3.114 123.352 120.400 -0.270 0.000 2.228 588 K HA 0.075 4.396 4.320 0.000 0.000 0.202 588 K C -0.030 176.354 176.600 -0.360 0.000 1.051 588 K CA 0.532 56.636 56.287 -0.305 0.000 0.960 588 K CB 0.007 32.368 32.500 -0.232 0.000 0.743 588 K HN 0.535 nan 8.250 nan 0.000 0.458 589 N N 1.317 119.815 118.700 -0.336 0.000 2.626 589 N HA 0.146 4.886 4.740 0.000 0.000 0.242 589 N C -1.363 173.887 175.510 -0.434 0.000 1.005 589 N CA -0.100 52.662 53.050 -0.480 0.000 0.905 589 N CB 2.052 40.114 38.487 -0.708 0.000 1.128 589 N HN -0.219 nan 8.380 nan 0.000 0.512 590 V N 1.857 121.547 119.914 -0.375 0.000 2.334 590 V HA 0.295 4.415 4.120 0.000 0.000 0.281 590 V C 1.294 177.345 176.094 -0.071 0.000 1.016 590 V CA -0.490 61.703 62.300 -0.179 0.000 0.832 590 V CB 1.057 32.788 31.823 -0.154 0.000 0.999 590 V HN 0.641 nan 8.190 nan 0.000 0.439 591 A N 5.023 127.853 122.820 0.016 0.000 1.930 591 A HA 0.182 4.502 4.320 0.000 0.000 0.217 591 A C 0.587 178.350 177.584 0.298 0.000 1.175 591 A CA 1.361 53.513 52.037 0.192 0.000 0.627 591 A CB 0.025 19.201 19.000 0.294 0.000 0.815 591 A HN 0.720 nan 8.150 nan 0.000 0.443 592 L N -1.683 119.602 121.223 0.104 0.000 2.543 592 L HA 0.519 4.859 4.340 0.000 0.000 0.265 592 L C -1.409 175.476 176.870 0.025 0.000 0.945 592 L CA -0.543 54.249 54.840 -0.080 0.000 0.869 592 L CB 1.867 43.706 42.059 -0.366 0.000 1.294 592 L HN 0.309 nan 8.230 nan 0.000 0.405 593 H N 4.689 123.724 119.070 -0.060 0.000 2.638 593 H HA 0.517 5.073 4.556 0.000 0.000 0.317 593 H C -1.978 173.313 175.328 -0.062 0.000 1.006 593 H CA -0.439 55.628 56.048 0.031 0.000 1.222 593 H CB 0.978 30.864 29.762 0.207 0.000 1.419 593 H HN 0.530 nan 8.280 nan 0.000 0.489 594 F N 5.985 125.639 119.950 -0.494 0.000 2.375 594 F HA 0.377 4.904 4.527 0.000 0.000 0.361 594 F C -1.091 174.324 175.800 -0.641 0.000 1.117 594 F CA -0.718 56.988 58.000 -0.489 0.000 1.037 594 F CB 0.633 39.432 39.000 -0.335 0.000 1.192 594 F HN 0.512 nan 8.300 nan 0.000 0.452 595 N N 5.760 123.851 118.700 -1.016 0.000 2.479 595 N HA 0.372 5.113 4.740 0.000 0.000 0.261 595 N C -1.807 173.189 175.510 -0.858 0.000 0.979 595 N CA -0.224 52.311 53.050 -0.859 0.000 0.930 595 N CB 1.862 39.944 38.487 -0.675 0.000 1.172 595 N HN 0.360 nan 8.380 nan 0.000 0.499 596 V N 1.971 121.314 119.914 -0.952 0.000 2.357 596 V HA 0.644 4.764 4.120 0.000 0.000 0.284 596 V C 0.769 176.515 176.094 -0.580 0.000 1.018 596 V CA -0.865 60.866 62.300 -0.948 0.000 0.841 596 V CB 1.320 32.164 31.823 -1.631 0.000 0.991 596 V HN 0.666 nan 8.190 nan 0.000 0.437 597 G N 3.695 112.158 108.800 -0.561 0.000 2.417 597 G HA2 0.659 4.619 3.960 0.000 0.000 0.320 597 G HA3 0.659 4.619 3.960 0.000 0.000 0.320 597 G C -1.085 173.475 174.900 -0.567 0.000 1.204 597 G CA -0.381 44.390 45.100 -0.548 0.000 0.923 597 G HN 0.400 nan 8.290 nan 0.000 0.466 598 F N 1.419 121.283 119.950 -0.144 0.000 2.404 598 F HA 0.353 4.880 4.527 0.000 0.000 0.345 598 F C 1.725 177.438 175.800 -0.146 0.000 1.110 598 F CA -0.314 57.618 58.000 -0.113 0.000 1.130 598 F CB 2.311 41.354 39.000 0.071 0.000 1.129 598 F HN 0.527 nan 8.300 nan 0.000 0.500 599 T N -2.621 111.896 114.554 -0.061 0.000 3.001 599 T HA 0.295 4.646 4.350 0.000 0.000 0.251 599 T C 0.363 175.077 174.700 0.023 0.000 1.040 599 T CA 0.479 62.574 62.100 -0.008 0.000 0.985 599 T CB -0.103 68.735 68.868 -0.051 0.000 1.011 599 T HN 0.545 nan 8.240 nan 0.000 0.509 600 S N -0.082 115.646 115.700 0.047 0.000 2.757 600 S HA 0.417 4.888 4.470 0.000 0.000 0.285 600 S C -0.564 174.136 174.600 0.168 0.000 1.196 600 S CA -0.573 57.671 58.200 0.073 0.000 0.856 600 S CB 0.823 64.039 63.200 0.026 0.000 1.212 600 S HN -0.106 nan 8.310 nan 0.000 0.516 601 D N 1.286 121.771 120.400 0.141 0.000 2.178 601 D HA 0.067 4.708 4.640 0.000 0.000 0.201 601 D C 1.097 177.594 176.300 0.328 0.000 0.980 601 D CA 1.679 55.791 54.000 0.187 0.000 0.842 601 D CB -0.203 40.667 40.800 0.117 0.000 0.948 601 D HN 0.458 nan 8.370 nan 0.000 0.472 602 S N -0.993 114.860 115.700 0.255 0.000 2.780 602 S HA 0.169 4.639 4.470 0.000 0.000 0.248 602 S C 0.374 175.099 174.600 0.208 0.000 1.036 602 S CA -0.403 57.976 58.200 0.299 0.000 1.061 602 S CB 1.474 64.788 63.200 0.189 0.000 1.037 602 S HN -0.028 nan 8.310 nan 0.000 0.584 603 K N 0.801 121.129 120.400 -0.120 0.000 2.508 603 K HA 0.794 5.114 4.320 0.000 0.000 0.260 603 K C 0.026 175.896 176.600 -1.216 0.000 0.949 603 K CA -0.478 55.466 56.287 -0.572 0.000 0.834 603 K CB 2.139 34.495 32.500 -0.240 0.000 1.365 603 K HN 0.242 nan 8.250 nan 0.000 0.437 604 G N 0.654 108.539 108.800 -1.526 0.000 2.399 604 G HA2 0.277 4.237 3.960 0.000 0.000 0.256 604 G HA3 0.277 4.237 3.960 0.000 0.000 0.256 604 G C -1.971 172.568 174.900 -0.602 0.000 1.236 604 G CA -0.601 43.777 45.100 -1.202 0.000 0.914 604 G HN 0.780 nan 8.290 nan 0.000 0.482 605 H N -1.454 117.488 119.070 -0.212 0.000 2.851 605 H HA 0.847 5.403 4.556 0.000 0.000 0.372 605 H C -0.983 174.312 175.328 -0.054 0.000 1.158 605 H CA -1.171 54.840 56.048 -0.062 0.000 1.159 605 H CB 1.880 31.574 29.762 -0.113 0.000 1.757 605 H HN 0.588 nan 8.280 nan 0.000 0.546 606 I N 1.473 122.058 120.570 0.025 0.000 2.569 606 I HA 0.707 4.877 4.170 0.000 0.000 0.290 606 I C -0.856 175.150 176.117 -0.185 0.000 1.088 606 I CA -1.009 60.160 61.300 -0.217 0.000 1.047 606 I CB 2.042 39.868 38.000 -0.290 0.000 1.237 606 I HN 0.925 nan 8.210 nan 0.000 0.421 607 A N 4.609 127.254 122.820 -0.292 0.000 2.498 607 A HA 0.848 5.169 4.320 0.000 0.000 0.298 607 A C -1.381 176.056 177.584 -0.244 0.000 1.075 607 A CA -0.427 51.497 52.037 -0.188 0.000 0.714 607 A CB 1.760 20.683 19.000 -0.129 0.000 1.299 607 A HN 0.739 nan 8.150 nan 0.000 0.407 608 C N 1.297 120.542 119.300 -0.092 0.000 2.561 608 C HA 0.934 5.394 4.460 0.000 0.000 0.319 608 C C 0.082 175.088 174.990 0.026 0.000 1.198 608 C CA -0.449 58.488 59.018 -0.134 0.000 1.665 608 C CB 1.598 29.236 27.740 -0.170 0.000 2.258 608 C HN 0.960 nan 8.230 nan 0.000 0.493 609 N N 0.024 118.723 118.700 -0.001 0.000 3.020 609 N HA 0.796 5.536 4.740 0.000 0.000 0.248 609 N C -1.646 174.132 175.510 0.447 0.000 1.480 609 N CA -0.178 53.082 53.050 0.351 0.000 0.874 609 N CB 1.994 40.672 38.487 0.318 0.000 1.433 609 N HN 0.945 nan 8.380 nan 0.000 0.530 610 A N 0.526 123.707 122.820 0.601 0.000 2.539 610 A HA 0.761 5.081 4.320 0.000 0.000 0.296 610 A C -1.195 176.463 177.584 0.123 0.000 1.073 610 A CA -0.588 51.685 52.037 0.394 0.000 0.700 610 A CB 1.591 20.858 19.000 0.446 0.000 1.296 610 A HN 0.564 nan 8.150 nan 0.000 0.405 611 R N 1.388 121.681 120.500 -0.345 0.000 2.437 611 R HA 0.664 5.004 4.340 0.000 0.000 0.310 611 R C -1.355 174.697 176.300 -0.413 0.000 0.955 611 R CA -0.366 55.314 56.100 -0.699 0.000 0.851 611 R CB 1.193 30.598 30.300 -1.492 0.000 1.161 611 R HN 0.807 nan 8.270 nan 0.000 0.446 612 M N 3.764 123.189 119.600 -0.291 0.000 2.125 612 M HA 0.176 4.656 4.480 0.000 0.000 0.321 612 M C -0.027 176.158 176.300 -0.191 0.000 0.983 612 M CA -0.673 54.505 55.300 -0.203 0.000 0.934 612 M CB 1.685 34.224 32.600 -0.101 0.000 1.542 612 M HN 0.665 nan 8.290 nan 0.000 0.424 613 N N 2.575 121.160 118.700 -0.191 0.000 2.702 613 N HA -0.222 4.518 4.740 0.000 0.000 0.255 613 N C 0.682 176.088 175.510 -0.173 0.000 0.983 613 N CA 1.783 54.741 53.050 -0.153 0.000 0.768 613 N CB -0.608 37.826 38.487 -0.089 0.000 0.918 613 N HN 1.130 nan 8.380 nan 0.000 0.540 614 G N -2.590 106.056 108.800 -0.257 0.000 2.254 614 G HA2 -0.269 3.692 3.960 0.000 0.000 0.225 614 G HA3 -0.269 3.692 3.960 0.000 0.000 0.225 614 G C 0.128 174.863 174.900 -0.276 0.000 1.003 614 G CA 0.632 45.572 45.100 -0.267 0.000 0.622 614 G HN 1.312 nan 8.290 nan 0.000 0.507 615 T N -1.028 113.395 114.554 -0.219 0.000 2.728 615 T HA 0.515 4.865 4.350 0.000 0.000 0.296 615 T C 0.238 174.847 174.700 -0.152 0.000 0.940 615 T CA -0.487 61.535 62.100 -0.130 0.000 1.013 615 T CB 0.680 69.518 68.868 -0.049 0.000 0.912 615 T HN 0.332 nan 8.240 nan 0.000 0.484 616 W N 2.624 123.898 121.300 -0.043 0.000 2.181 616 W HA 0.473 5.133 4.660 0.000 0.000 0.335 616 W C 1.265 177.784 176.519 0.001 0.000 1.310 616 W CA -0.171 57.155 57.345 -0.031 0.000 1.226 616 W CB 0.542 29.971 29.460 -0.052 0.000 1.155 616 W HN 1.095 nan 8.180 nan 0.000 0.565 617 G N 0.952 109.948 108.800 0.327 0.000 2.510 617 G HA2 0.322 4.282 3.960 0.000 0.000 0.280 617 G HA3 0.322 4.282 3.960 0.000 0.000 0.280 617 G C -0.723 174.299 174.900 0.202 0.000 1.386 617 G CA -0.773 44.456 45.100 0.216 0.000 1.047 617 G HN 0.381 nan 8.290 nan 0.000 0.527 618 S N 0.186 115.973 115.700 0.145 0.000 2.545 618 S HA 0.214 4.685 4.470 0.000 0.000 0.275 618 S C 0.142 174.818 174.600 0.126 0.000 1.299 618 S CA -0.312 57.950 58.200 0.104 0.000 1.048 618 S CB 0.860 64.101 63.200 0.068 0.000 0.938 618 S HN 0.475 nan 8.310 nan 0.000 0.496 619 E N 2.005 122.249 120.200 0.074 0.000 2.414 619 E HA 0.037 4.387 4.350 0.000 0.000 0.263 619 E C -0.464 176.187 176.600 0.085 0.000 1.000 619 E CA 0.136 56.575 56.400 0.066 0.000 0.914 619 E CB 0.353 30.043 29.700 -0.016 0.000 0.948 619 E HN 0.319 nan 8.360 nan 0.000 0.444 620 I N 3.336 123.987 120.570 0.134 0.000 2.312 620 I HA 0.098 4.268 4.170 0.000 0.000 0.290 620 I C 0.463 176.622 176.117 0.070 0.000 1.008 620 I CA -0.391 60.985 61.300 0.127 0.000 1.226 620 I CB 0.868 39.006 38.000 0.230 0.000 1.371 620 I HN 0.332 nan 8.210 nan 0.000 0.468 621 T N 5.878 120.454 114.554 0.037 0.000 2.884 621 T HA 0.375 4.725 4.350 0.000 0.000 0.298 621 T C 0.351 175.068 174.700 0.028 0.000 0.998 621 T CA -0.257 61.850 62.100 0.012 0.000 1.124 621 T CB 1.301 70.169 68.868 0.000 0.000 0.931 621 T HN 0.263 nan 8.240 nan 0.000 0.531 622 V N 3.324 123.246 119.914 0.014 0.000 2.435 622 V HA 0.209 4.329 4.120 0.000 0.000 0.290 622 V C 0.998 177.108 176.094 0.028 0.000 1.030 622 V CA -0.357 61.959 62.300 0.026 0.000 0.881 622 V CB 1.745 33.579 31.823 0.018 0.000 0.983 622 V HN 1.056 nan 8.190 nan 0.000 0.445 623 S N 1.910 117.627 115.700 0.029 0.000 2.388 623 S HA 0.020 4.490 4.470 0.000 0.000 0.223 623 S C 0.538 175.164 174.600 0.043 0.000 1.034 623 S CA 0.223 58.441 58.200 0.030 0.000 0.963 623 S CB 0.001 63.213 63.200 0.020 0.000 0.827 623 S HN 0.833 nan 8.310 nan 0.000 0.481 624 D N 0.739 121.157 120.400 0.029 0.000 2.313 624 D HA 0.308 4.948 4.640 0.000 0.000 0.247 624 D C -1.247 175.089 176.300 0.060 0.000 1.094 624 D CA -0.001 54.016 54.000 0.027 0.000 0.925 624 D CB 0.835 41.620 40.800 -0.025 0.000 1.188 624 D HN 0.165 nan 8.370 nan 0.000 0.430 625 F N 2.353 122.247 119.950 -0.093 0.000 2.532 625 F HA 0.242 4.769 4.527 0.000 0.000 0.365 625 F C -1.851 173.853 175.800 -0.160 0.000 1.112 625 F CA -1.802 56.128 58.000 -0.117 0.000 1.082 625 F CB 1.771 40.716 39.000 -0.091 0.000 1.319 625 F HN 0.072 nan 8.300 nan 0.000 0.457 626 P HA 0.132 nan 4.420 nan 0.000 0.262 626 P C -0.582 176.370 177.300 -0.580 0.000 1.304 626 P CA 0.327 63.117 63.100 -0.516 0.000 0.859 626 P CB -0.094 31.241 31.700 -0.609 0.000 1.310 627 F N 0.557 120.327 119.950 -0.300 0.000 2.440 627 F HA 0.607 5.134 4.527 0.000 0.000 0.328 627 F C 0.835 176.836 175.800 0.335 0.000 1.070 627 F CA -0.685 57.295 58.000 -0.033 0.000 1.011 627 F CB 1.202 40.084 39.000 -0.196 0.000 1.226 627 F HN -0.231 nan 8.300 nan 0.000 0.491 628 Q N 1.641 121.820 119.800 0.633 0.000 2.284 628 Q HA 0.393 4.733 4.340 0.000 0.000 0.269 628 Q C -1.212 175.029 176.000 0.401 0.000 1.026 628 Q CA -0.901 55.206 55.803 0.507 0.000 0.831 628 Q CB 1.601 30.521 28.738 0.304 0.000 1.322 628 Q HN 0.674 nan 8.270 nan 0.000 0.419 629 R N 1.337 121.991 120.500 0.257 0.000 2.585 629 R HA 0.239 4.579 4.340 0.000 0.000 0.275 629 R C 0.920 177.258 176.300 0.064 0.000 1.018 629 R CA 1.669 57.779 56.100 0.018 0.000 1.072 629 R CB 0.282 30.531 30.300 -0.085 0.000 0.953 629 R HN 1.043 nan 8.270 nan 0.000 0.419 630 G N 1.766 110.587 108.800 0.036 0.000 2.225 630 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 630 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 630 G C 0.106 175.041 174.900 0.059 0.000 0.988 630 G CA 0.370 45.493 45.100 0.038 0.000 0.625 630 G HN 0.527 nan 8.290 nan 0.000 0.527 631 K N 1.472 121.938 120.400 0.109 0.000 2.307 631 K HA 0.559 4.879 4.320 0.000 0.000 0.263 631 K C -2.586 174.092 176.600 0.130 0.000 0.973 631 K CA -2.350 54.010 56.287 0.121 0.000 0.846 631 K CB 1.885 34.484 32.500 0.164 0.000 1.100 631 K HN -0.017 nan 8.250 nan 0.000 0.438 632 P HA 0.006 nan 4.420 nan 0.000 0.266 632 P C -1.055 176.291 177.300 0.076 0.000 1.195 632 P CA 0.065 63.139 63.100 -0.044 0.000 0.768 632 P CB 0.174 31.837 31.700 -0.062 0.000 0.838 633 F N -1.140 118.864 119.950 0.091 0.000 2.593 633 F HA 0.764 5.291 4.527 0.000 0.000 0.320 633 F C -0.704 175.156 175.800 0.100 0.000 1.060 633 F CA -1.047 57.035 58.000 0.137 0.000 0.940 633 F CB 0.908 40.104 39.000 0.327 0.000 1.268 633 F HN -0.001 nan 8.300 nan 0.000 0.475 634 T N 4.055 118.834 114.554 0.375 0.000 2.833 634 T HA 0.508 4.858 4.350 0.000 0.000 0.297 634 T C -1.254 173.644 174.700 0.330 0.000 1.015 634 T CA -0.303 61.972 62.100 0.291 0.000 0.963 634 T CB 1.058 70.023 68.868 0.161 0.000 0.955 634 T HN 0.742 nan 8.240 nan 0.000 0.449 635 L N 4.216 125.668 121.223 0.381 0.000 2.272 635 L HA 0.540 4.881 4.340 0.000 0.000 0.289 635 L C -0.426 176.494 176.870 0.084 0.000 1.032 635 L CA 0.033 54.989 54.840 0.192 0.000 0.810 635 L CB 1.073 43.256 42.059 0.207 0.000 1.205 635 L HN 0.580 nan 8.230 nan 0.000 0.422 636 Q N 5.215 125.008 119.800 -0.011 0.000 2.337 636 Q HA 0.640 4.980 4.340 0.000 0.000 0.266 636 Q C -1.335 174.625 176.000 -0.067 0.000 1.023 636 Q CA -0.485 55.318 55.803 0.001 0.000 0.829 636 Q CB 2.738 31.507 28.738 0.053 0.000 1.306 636 Q HN 0.642 nan 8.270 nan 0.000 0.449 637 I N 3.109 123.676 120.570 -0.004 0.000 2.439 637 I HA 0.268 4.439 4.170 0.000 0.000 0.285 637 I C -1.249 174.947 176.117 0.132 0.000 1.021 637 I CA -0.840 60.464 61.300 0.007 0.000 1.091 637 I CB 1.388 39.341 38.000 -0.077 0.000 1.242 637 I HN 0.305 nan 8.210 nan 0.000 0.439 638 L N 6.168 127.493 121.223 0.170 0.000 2.295 638 L HA 0.498 4.838 4.340 0.000 0.000 0.285 638 L C 0.035 177.096 176.870 0.319 0.000 1.035 638 L CA 0.292 55.263 54.840 0.218 0.000 0.806 638 L CB 1.645 43.806 42.059 0.170 0.000 1.214 638 L HN 0.483 nan 8.230 nan 0.000 0.426 639 T N 5.848 120.590 114.554 0.314 0.000 2.723 639 T HA 0.460 4.810 4.350 0.000 0.000 0.297 639 T C 0.366 175.180 174.700 0.189 0.000 0.925 639 T CA -0.321 61.967 62.100 0.313 0.000 1.030 639 T CB 0.122 69.159 68.868 0.282 0.000 0.905 639 T HN 0.548 nan 8.240 nan 0.000 0.502 640 R N 1.628 122.197 120.500 0.115 0.000 2.867 640 R HA 0.392 4.732 4.340 0.000 0.000 0.227 640 R C 1.125 177.441 176.300 0.027 0.000 1.372 640 R CA -0.984 55.136 56.100 0.034 0.000 1.083 640 R CB 0.629 30.908 30.300 -0.035 0.000 1.596 640 R HN 0.394 nan 8.270 nan 0.000 0.522 641 E N 0.415 120.606 120.200 -0.016 0.000 2.106 641 E HA -0.097 4.253 4.350 0.000 0.000 0.192 641 E C 1.088 177.682 176.600 -0.010 0.000 0.984 641 E CA 1.605 58.019 56.400 0.023 0.000 0.806 641 E CB 0.160 29.862 29.700 0.002 0.000 0.750 641 E HN 0.621 nan 8.360 nan 0.000 0.458 642 A N 0.815 123.469 122.820 -0.276 0.000 2.551 642 A HA 0.121 4.441 4.320 0.000 0.000 0.252 642 A C -0.189 176.730 177.584 -1.109 0.000 1.199 642 A CA 0.146 51.907 52.037 -0.460 0.000 0.972 642 A CB 0.436 19.304 19.000 -0.219 0.000 1.153 642 A HN 0.216 nan 8.150 nan 0.000 0.559 643 D N -1.993 117.643 120.400 -1.273 0.000 2.639 643 D HA 0.478 5.118 4.640 0.000 0.000 0.271 643 D C -1.116 174.772 176.300 -0.686 0.000 1.254 643 D CA -0.652 52.685 54.000 -1.104 0.000 0.810 643 D CB 0.145 40.694 40.800 -0.418 0.000 1.351 643 D HN -0.142 nan 8.370 nan 0.000 0.427 644 F N 0.097 120.035 119.950 -0.021 0.000 2.385 644 F HA 0.408 4.935 4.527 0.000 0.000 0.336 644 F C 0.968 176.811 175.800 0.071 0.000 1.100 644 F CA -0.432 57.661 58.000 0.155 0.000 1.116 644 F CB 1.507 40.666 39.000 0.265 0.000 1.166 644 F HN 0.195 nan 8.300 nan 0.000 0.511 645 Q N 2.258 122.201 119.800 0.238 0.000 2.316 645 Q HA 0.594 4.934 4.340 0.000 0.000 0.264 645 Q C -1.616 174.412 176.000 0.046 0.000 0.987 645 Q CA -0.664 55.203 55.803 0.105 0.000 0.852 645 Q CB 1.897 30.658 28.738 0.038 0.000 1.287 645 Q HN 0.546 nan 8.270 nan 0.000 0.448 646 V N 5.340 125.244 119.914 -0.016 0.000 2.398 646 V HA 0.459 4.579 4.120 0.000 0.000 0.286 646 V C -0.577 175.419 176.094 -0.162 0.000 1.026 646 V CA -0.624 61.597 62.300 -0.132 0.000 0.868 646 V CB 1.357 33.058 31.823 -0.203 0.000 0.982 646 V HN 0.664 nan 8.190 nan 0.000 0.443 647 L N 5.218 126.307 121.223 -0.223 0.000 2.354 647 L HA 0.755 5.095 4.340 0.000 0.000 0.269 647 L C -0.512 176.236 176.870 -0.204 0.000 1.005 647 L CA -0.514 54.170 54.840 -0.260 0.000 0.819 647 L CB 2.228 44.009 42.059 -0.464 0.000 1.311 647 L HN 0.359 nan 8.230 nan 0.000 0.423 648 V N 0.925 120.726 119.914 -0.189 0.000 2.588 648 V HA 0.380 4.500 4.120 0.000 0.000 0.304 648 V C -0.755 175.275 176.094 -0.107 0.000 1.042 648 V CA -0.709 61.495 62.300 -0.160 0.000 0.877 648 V CB 1.684 33.290 31.823 -0.361 0.000 0.996 648 V HN 0.824 nan 8.190 nan 0.000 0.425 649 D N 3.569 123.965 120.400 -0.006 0.000 2.708 649 D HA -0.202 4.438 4.640 0.000 0.000 0.236 649 D C 0.776 177.094 176.300 0.029 0.000 1.146 649 D CA 1.247 55.267 54.000 0.033 0.000 0.662 649 D CB -0.789 40.021 40.800 0.017 0.000 1.059 649 D HN 0.953 nan 8.370 nan 0.000 0.428 650 K N -2.599 117.817 120.400 0.027 0.000 3.209 650 K HA -0.306 4.015 4.320 0.000 0.000 0.289 650 K C 0.273 176.861 176.600 -0.019 0.000 1.191 650 K CA 1.031 57.360 56.287 0.069 0.000 0.851 650 K CB -1.026 31.631 32.500 0.262 0.000 1.242 650 K HN 0.437 nan 8.250 nan 0.000 0.480 651 Q N 0.359 120.102 119.800 -0.095 0.000 2.330 651 Q HA 0.332 4.672 4.340 0.000 0.000 0.269 651 Q C -2.754 173.162 176.000 -0.140 0.000 1.022 651 Q CA -2.387 53.362 55.803 -0.089 0.000 0.796 651 Q CB 1.730 30.426 28.738 -0.069 0.000 1.271 651 Q HN -0.198 nan 8.270 nan 0.000 0.450 652 P HA -0.037 nan 4.420 nan 0.000 0.265 652 P C -0.696 176.550 177.300 -0.090 0.000 1.193 652 P CA 0.046 63.074 63.100 -0.118 0.000 0.765 652 P CB 0.842 32.496 31.700 -0.075 0.000 0.823 653 L N 2.613 123.785 121.223 -0.086 0.000 2.519 653 L HA 0.414 4.754 4.340 0.000 0.000 0.194 653 L C 0.537 177.406 176.870 -0.001 0.000 1.072 653 L CA 1.555 56.362 54.840 -0.056 0.000 0.845 653 L CB 0.084 42.101 42.059 -0.069 0.000 1.138 653 L HN 0.431 nan 8.230 nan 0.000 0.487 654 T N -0.921 113.645 114.554 0.019 0.000 2.769 654 T HA 0.432 4.782 4.350 0.000 0.000 0.306 654 T C -1.959 172.793 174.700 0.085 0.000 1.400 654 T CA -0.529 61.611 62.100 0.068 0.000 1.007 654 T CB 1.260 70.202 68.868 0.123 0.000 1.392 654 T HN 0.435 nan 8.240 nan 0.000 0.500 655 Q N 1.330 121.201 119.800 0.118 0.000 2.351 655 Q HA 0.801 5.141 4.340 0.000 0.000 0.273 655 Q C -1.735 174.428 176.000 0.271 0.000 1.077 655 Q CA -0.950 54.943 55.803 0.148 0.000 0.843 655 Q CB 2.312 31.088 28.738 0.064 0.000 1.367 655 Q HN 0.521 nan 8.270 nan 0.000 0.449 656 F N 1.564 121.580 119.950 0.111 0.000 2.730 656 F HA 0.243 4.770 4.527 0.000 0.000 0.335 656 F C -1.112 174.754 175.800 0.110 0.000 1.212 656 F CA -0.591 57.505 58.000 0.159 0.000 1.016 656 F CB 1.874 41.033 39.000 0.264 0.000 1.290 656 F HN 0.532 nan 8.300 nan 0.000 0.495 657 Q N 3.813 123.391 119.800 -0.370 0.000 2.395 657 Q HA 0.050 4.390 4.340 0.000 0.000 0.271 657 Q C -0.909 174.957 176.000 -0.224 0.000 1.026 657 Q CA 0.144 55.742 55.803 -0.341 0.000 0.900 657 Q CB 0.376 28.944 28.738 -0.284 0.000 1.266 657 Q HN 0.478 nan 8.270 nan 0.000 0.430 658 Y N 1.766 121.979 120.300 -0.144 0.000 2.605 658 Y HA -0.007 4.543 4.550 0.000 0.000 0.336 658 Y C 1.327 177.200 175.900 -0.045 0.000 1.111 658 Y CA 0.013 58.073 58.100 -0.067 0.000 1.422 658 Y CB 0.103 38.498 38.460 -0.109 0.000 1.193 658 Y HN 0.512 nan 8.280 nan 0.000 0.526 659 R N 1.756 122.370 120.500 0.190 0.000 2.064 659 R HA 0.210 4.551 4.340 0.000 0.000 0.221 659 R C -0.022 176.345 176.300 0.112 0.000 1.136 659 R CA 0.420 56.587 56.100 0.112 0.000 0.980 659 R CB -0.127 30.250 30.300 0.128 0.000 0.876 659 R HN 0.528 nan 8.270 nan 0.000 0.437 660 L N 2.130 123.434 121.223 0.136 0.000 2.290 660 L HA 0.200 4.541 4.340 0.000 0.000 0.284 660 L C 0.666 177.592 176.870 0.094 0.000 1.078 660 L CA -0.247 54.654 54.840 0.102 0.000 0.815 660 L CB 1.131 43.214 42.059 0.039 0.000 1.162 660 L HN 0.049 nan 8.230 nan 0.000 0.435 661 K N 1.913 122.365 120.400 0.086 0.000 2.367 661 K HA 0.115 4.435 4.320 0.000 0.000 0.194 661 K C 0.020 176.608 176.600 -0.019 0.000 1.027 661 K CA 0.303 56.601 56.287 0.018 0.000 1.075 661 K CB 0.422 32.950 32.500 0.046 0.000 0.845 661 K HN 0.572 nan 8.250 nan 0.000 0.529 662 E N 1.982 122.213 120.200 0.052 0.000 1.964 662 E HA 0.142 4.492 4.350 0.000 0.000 0.264 662 E C 0.760 177.309 176.600 -0.085 0.000 1.120 662 E CA -0.153 56.224 56.400 -0.038 0.000 1.061 662 E CB 0.188 29.832 29.700 -0.093 0.000 1.190 662 E HN 0.042 nan 8.360 nan 0.000 0.459 663 L N 1.761 122.918 121.223 -0.111 0.000 2.083 663 L HA -0.199 4.141 4.340 0.000 0.000 0.209 663 L C 2.135 178.959 176.870 -0.077 0.000 1.083 663 L CA 1.175 55.949 54.840 -0.111 0.000 0.752 663 L CB -0.431 41.523 42.059 -0.176 0.000 0.899 663 L HN 0.499 nan 8.230 nan 0.000 0.433 664 D N -0.826 119.516 120.400 -0.097 0.000 2.378 664 D HA -0.194 4.446 4.640 0.000 0.000 0.222 664 D C 1.491 177.702 176.300 -0.149 0.000 0.980 664 D CA 0.683 54.625 54.000 -0.097 0.000 0.907 664 D CB -0.057 40.694 40.800 -0.083 0.000 0.899 664 D HN 0.388 nan 8.370 nan 0.000 0.527 665 Q N 0.190 119.845 119.800 -0.242 0.000 2.319 665 Q HA 0.250 4.590 4.340 0.000 0.000 0.202 665 Q C 0.712 176.525 176.000 -0.312 0.000 0.896 665 Q CA -0.143 55.415 55.803 -0.407 0.000 0.942 665 Q CB 0.910 29.169 28.738 -0.798 0.000 1.083 665 Q HN 0.454 nan 8.270 nan 0.000 0.510 666 I N 2.202 122.732 120.570 -0.067 0.000 2.293 666 I HA 0.006 4.176 4.170 0.000 0.000 0.299 666 I C 1.104 177.232 176.117 0.018 0.000 1.153 666 I CA 0.091 61.471 61.300 0.134 0.000 1.302 666 I CB 0.307 38.424 38.000 0.196 0.000 1.460 666 I HN -0.300 nan 8.210 nan 0.000 0.552 667 K N 4.706 125.100 120.400 -0.011 0.000 2.367 667 K HA 0.198 4.519 4.320 0.000 0.000 0.194 667 K C -0.622 175.671 176.600 -0.513 0.000 1.027 667 K CA 0.341 56.464 56.287 -0.275 0.000 1.075 667 K CB 0.389 32.685 32.500 -0.339 0.000 0.845 667 K HN 0.373 nan 8.250 nan 0.000 0.529 668 Y N -0.744 119.596 120.300 0.067 0.000 2.504 668 Y HA 0.315 4.865 4.550 0.000 0.000 0.344 668 Y C -0.309 175.658 175.900 0.111 0.000 1.023 668 Y CA -1.175 56.973 58.100 0.079 0.000 1.020 668 Y CB 1.892 40.410 38.460 0.096 0.000 1.282 668 Y HN -0.420 nan 8.280 nan 0.000 0.454 669 V N 2.592 122.670 119.914 0.273 0.000 2.435 669 V HA 0.338 4.458 4.120 0.000 0.000 0.290 669 V C -0.752 175.562 176.094 0.366 0.000 1.030 669 V CA -0.678 61.777 62.300 0.258 0.000 0.881 669 V CB 1.334 33.260 31.823 0.172 0.000 0.983 669 V HN 0.848 nan 8.190 nan 0.000 0.445 670 H N 5.461 124.692 119.070 0.267 0.000 2.727 670 H HA 0.593 5.149 4.556 0.000 0.000 0.330 670 H C -0.909 174.643 175.328 0.373 0.000 0.986 670 H CA -0.762 55.492 56.048 0.344 0.000 1.251 670 H CB 1.528 31.511 29.762 0.369 0.000 1.493 670 H HN 0.687 nan 8.280 nan 0.000 0.515 671 M N 7.196 127.053 119.600 0.428 0.000 2.294 671 M HA 0.383 4.863 4.480 0.000 0.000 0.335 671 M C -1.780 174.682 176.300 0.271 0.000 1.079 671 M CA -0.721 54.722 55.300 0.239 0.000 0.982 671 M CB 0.654 33.410 32.600 0.260 0.000 1.651 671 M HN 0.537 nan 8.290 nan 0.000 0.437 672 F N 2.431 122.366 119.950 -0.026 0.000 2.685 672 F HA 1.005 5.532 4.527 0.000 0.000 0.315 672 F C -0.226 175.436 175.800 -0.230 0.000 1.126 672 F CA -0.034 57.851 58.000 -0.191 0.000 0.950 672 F CB 0.806 39.657 39.000 -0.249 0.000 1.360 672 F HN 0.884 nan 8.300 nan 0.000 0.469 673 G N 0.383 109.000 108.800 -0.305 0.000 2.337 673 G HA2 -0.032 3.928 3.960 0.000 0.000 0.197 673 G HA3 -0.032 3.928 3.960 0.000 0.000 0.197 673 G C -1.531 172.808 174.900 -0.934 0.000 1.238 673 G CA -0.643 43.867 45.100 -0.983 0.000 1.119 673 G HN 1.160 nan 8.290 nan 0.000 0.514 674 H N 0.652 119.195 119.070 -0.880 0.000 2.680 674 H HA 0.448 5.004 4.556 0.000 0.000 0.224 674 H C 0.327 175.427 175.328 -0.380 0.000 1.866 674 H CA 0.027 55.600 56.048 -0.792 0.000 1.302 674 H CB 0.007 29.500 29.762 -0.448 0.000 1.709 674 H HN 0.674 nan 8.280 nan 0.000 0.537 675 V N -0.592 119.205 119.914 -0.195 0.000 2.789 675 V HA 0.694 4.814 4.120 0.000 0.000 0.311 675 V C 0.030 176.202 176.094 0.130 0.000 1.073 675 V CA -1.080 61.188 62.300 -0.054 0.000 0.921 675 V CB 1.586 33.305 31.823 -0.175 0.000 1.009 675 V HN 0.224 nan 8.190 nan 0.000 0.426 676 V N 0.786 120.741 119.914 0.068 0.000 3.155 676 V HA 0.691 4.811 4.120 0.000 0.000 0.313 676 V C 0.080 176.146 176.094 -0.046 0.000 1.162 676 V CA -0.982 61.358 62.300 0.065 0.000 1.048 676 V CB 1.217 33.091 31.823 0.084 0.000 1.092 676 V HN 1.095 nan 8.190 nan 0.000 0.447 677 Q N 0.282 120.054 119.800 -0.047 0.000 2.439 677 Q HA -0.159 4.181 4.340 0.000 0.000 0.325 677 Q C 0.308 176.248 176.000 -0.100 0.000 1.372 677 Q CA 0.879 56.641 55.803 -0.068 0.000 0.909 677 Q CB -1.638 27.059 28.738 -0.069 0.000 1.167 677 Q HN 1.217 nan 8.270 nan 0.000 0.418 678 T N -2.455 112.040 114.554 -0.098 0.000 2.913 678 T HA 0.555 4.905 4.350 0.000 0.000 0.287 678 T C -0.295 174.405 174.700 0.000 0.000 1.008 678 T CA -0.656 61.386 62.100 -0.097 0.000 1.067 678 T CB 2.146 70.944 68.868 -0.117 0.000 0.996 678 T HN 0.394 nan 8.240 nan 0.000 0.513 679 H N 0.874 119.891 119.070 -0.088 0.000 3.038 679 H HA 0.505 5.061 4.556 0.000 0.000 0.362 679 H C -2.106 173.225 175.328 0.005 0.000 1.167 679 H CA -0.754 55.270 56.048 -0.041 0.000 1.197 679 H CB 1.666 31.404 29.762 -0.040 0.000 1.840 679 H HN 0.545 nan 8.280 nan 0.000 0.540 680 L N 3.843 124.884 121.223 -0.304 0.000 2.410 680 L HA 0.394 4.734 4.340 0.000 0.000 0.270 680 L C -0.575 176.234 176.870 -0.101 0.000 0.983 680 L CA -0.464 54.330 54.840 -0.075 0.000 0.822 680 L CB 2.127 44.185 42.059 -0.001 0.000 1.285 680 L HN 0.683 nan 8.230 nan 0.000 0.409 681 E N 1.128 121.385 120.200 0.096 0.000 2.413 681 E HA 0.626 4.976 4.350 0.000 0.000 0.277 681 E C -1.621 175.101 176.600 0.203 0.000 0.958 681 E CA -0.991 55.493 56.400 0.141 0.000 0.779 681 E CB 2.333 32.138 29.700 0.175 0.000 1.278 681 E HN 0.615 nan 8.360 nan 0.000 0.456 682 H N -0.290 118.819 119.070 0.065 0.000 2.834 682 H HA 0.633 5.189 4.556 0.000 0.000 0.369 682 H C -1.092 174.274 175.328 0.063 0.000 1.174 682 H CA -0.857 55.231 56.048 0.067 0.000 1.165 682 H CB 2.093 31.889 29.762 0.056 0.000 1.820 682 H HN 0.819 nan 8.280 nan 0.000 0.558 683 Q N -0.014 119.836 119.800 0.085 0.000 2.666 683 Q HA 0.460 4.800 4.340 0.000 0.000 0.276 683 Q C -2.114 173.937 176.000 0.085 0.000 0.952 683 Q CA -1.052 54.763 55.803 0.020 0.000 0.850 683 Q CB 1.777 30.508 28.738 -0.010 0.000 1.512 683 Q HN 0.339 nan 8.270 nan 0.000 0.395 684 V N 2.901 122.855 119.914 0.067 0.000 2.277 684 V HA 0.421 4.541 4.120 0.000 0.000 0.269 684 V C -1.909 174.209 176.094 0.040 0.000 1.036 684 V CA -1.201 61.139 62.300 0.066 0.000 0.821 684 V CB 0.505 32.367 31.823 0.065 0.000 1.052 684 V HN 0.687 nan 8.190 nan 0.000 0.462 685 P HA 0.273 nan 4.420 nan 0.000 0.274 685 P C 0.173 177.482 177.300 0.016 0.000 1.237 685 P CA -0.315 62.795 63.100 0.016 0.000 0.793 685 P CB 1.387 33.091 31.700 0.007 0.000 0.977 686 D N -0.173 120.230 120.400 0.006 0.000 2.084 686 D HA -0.074 4.566 4.640 0.000 0.000 0.194 686 D C 0.702 177.006 176.300 0.007 0.000 0.990 686 D CA 1.731 55.734 54.000 0.006 0.000 0.826 686 D CB -0.465 40.335 40.800 -0.000 0.000 0.971 686 D HN 0.537 nan 8.370 nan 0.000 0.453 687 T N -1.267 113.287 114.554 -0.001 0.000 2.863 687 T HA 0.585 4.935 4.350 0.000 0.000 0.285 687 T C -2.788 171.907 174.700 -0.008 0.000 1.009 687 T CA -2.061 60.038 62.100 -0.002 0.000 0.989 687 T CB 1.931 70.793 68.868 -0.009 0.000 1.004 687 T HN -0.287 nan 8.240 nan 0.000 0.455 688 P HA 0.110 nan 4.420 nan 0.000 0.262 688 P C 1.004 178.269 177.300 -0.058 0.000 1.182 688 P CA -0.317 62.790 63.100 0.010 0.000 0.761 688 P CB 0.423 32.149 31.700 0.045 0.000 0.795 689 V N 1.990 121.823 119.914 -0.133 0.000 2.667 689 V HA -0.075 4.046 4.120 0.000 0.000 0.252 689 V C 0.610 176.342 176.094 -0.603 0.000 1.065 689 V CA 1.431 63.491 62.300 -0.399 0.000 1.083 689 V CB -0.888 30.596 31.823 -0.566 0.000 0.692 689 V HN 0.394 nan 8.190 nan 0.000 0.468 690 F N -0.714 119.251 119.950 0.025 0.000 2.540 690 F HA 0.690 5.217 4.527 0.000 0.000 0.317 690 F C 0.278 176.090 175.800 0.021 0.000 1.104 690 F CA -0.428 57.586 58.000 0.023 0.000 0.913 690 F CB 1.997 41.013 39.000 0.027 0.000 1.170 690 F HN -0.191 nan 8.300 nan 0.000 0.450 691 S N 0.000 115.823 115.700 0.204 0.000 2.498 691 S HA 0.000 4.470 4.470 0.000 0.000 0.327 691 S CA 0.000 58.272 58.200 0.120 0.000 1.107 691 S CB 0.000 63.242 63.200 0.069 0.000 0.593 691 S HN 0.000 nan 8.310 nan 0.000 0.517