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_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 VQTHLEHQVP 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 -0.031 0.000 0.946 386 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 387 G N 0.430 109.211 108.800 -0.032 0.000 2.448 387 G HA2 -0.014 3.946 3.960 0.000 0.000 0.219 387 G HA3 -0.014 3.946 3.960 0.000 0.000 0.219 387 G C 1.614 176.492 174.900 -0.037 0.000 1.127 387 G CA 1.742 46.819 45.100 -0.039 0.000 0.766 387 G HN 0.391 nan 8.290 nan 0.000 0.552 388 Q N 0.189 119.971 119.800 -0.029 0.000 2.135 388 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 388 Q C 2.176 178.159 176.000 -0.028 0.000 0.981 388 Q CA 0.933 56.720 55.803 -0.026 0.000 0.856 388 Q CB -0.262 28.464 28.738 -0.020 0.000 0.902 388 Q HN 0.439 nan 8.270 nan 0.000 0.425 389 Q N -0.725 119.057 119.800 -0.030 0.000 2.365 389 Q HA 0.171 4.511 4.340 0.000 0.000 0.203 389 Q C 0.676 176.653 176.000 -0.038 0.000 0.929 389 Q CA 0.645 56.429 55.803 -0.031 0.000 0.948 389 Q CB 0.472 29.192 28.738 -0.029 0.000 1.043 389 Q HN 0.554 nan 8.270 nan 0.000 0.505 390 G N 1.414 110.188 108.800 -0.043 0.000 2.132 390 G HA2 -0.281 3.679 3.960 0.000 0.000 0.228 390 G HA3 -0.281 3.679 3.960 0.000 0.000 0.228 390 G C -0.064 174.800 174.900 -0.060 0.000 1.000 390 G CA -0.203 44.866 45.100 -0.052 0.000 0.693 390 G HN 0.256 nan 8.290 nan 0.000 0.515 391 R N -0.339 120.126 120.500 -0.059 0.000 2.409 391 R HA 0.622 4.962 4.340 0.000 0.000 0.313 391 R C -0.247 176.008 176.300 -0.076 0.000 0.953 391 R CA -0.675 55.383 56.100 -0.069 0.000 0.849 391 R CB 1.145 31.408 30.300 -0.062 0.000 1.171 391 R HN 0.246 nan 8.270 nan 0.000 0.458 392 I N 5.534 126.047 120.570 -0.095 0.000 2.502 392 I HA 0.243 4.413 4.170 0.000 0.000 0.276 392 I C -1.616 174.407 176.117 -0.157 0.000 1.057 392 I CA -1.912 59.328 61.300 -0.101 0.000 1.163 392 I CB 1.899 39.849 38.000 -0.084 0.000 1.288 392 I HN 0.386 nan 8.210 nan 0.000 0.479 393 P HA 0.051 nan 4.420 nan 0.000 0.221 393 P C 0.808 177.691 177.300 -0.695 0.000 1.155 393 P CA 1.328 64.141 63.100 -0.479 0.000 0.812 393 P CB 0.382 31.767 31.700 -0.526 0.000 0.801 394 F N -1.934 117.956 119.950 -0.101 0.000 2.767 394 F HA 0.184 4.711 4.527 0.000 0.000 0.329 394 F C 0.577 176.261 175.800 -0.193 0.000 0.912 394 F CA 0.059 57.970 58.000 -0.147 0.000 1.115 394 F CB 0.539 39.367 39.000 -0.286 0.000 0.936 394 F HN -0.432 nan 8.300 nan 0.000 0.624 395 V N 2.670 122.566 119.914 -0.031 0.000 2.447 395 V HA 0.409 4.529 4.120 0.000 0.000 0.292 395 V C -1.257 174.822 176.094 -0.024 0.000 1.021 395 V CA -0.654 61.618 62.300 -0.046 0.000 0.850 395 V CB 2.022 33.783 31.823 -0.103 0.000 1.005 395 V HN -0.025 nan 8.190 nan 0.000 0.426 396 L N 9.017 130.236 121.223 -0.006 0.000 2.283 396 L HA 0.682 5.022 4.340 0.000 0.000 0.281 396 L C -2.548 174.320 176.870 -0.004 0.000 1.033 396 L CA -1.785 53.046 54.840 -0.014 0.000 0.848 396 L CB 1.364 43.412 42.059 -0.018 0.000 1.226 396 L HN 0.354 nan 8.230 nan 0.000 0.429 397 P HA 0.278 nan 4.420 nan 0.000 0.275 397 P C -0.832 176.467 177.300 -0.002 0.000 1.227 397 P CA 0.043 63.144 63.100 0.002 0.000 0.781 397 P CB 0.731 32.432 31.700 0.002 0.000 0.906 398 L N 4.484 125.710 121.223 0.005 0.000 2.678 398 L HA 0.275 4.615 4.340 0.000 0.000 0.250 398 L C -1.506 175.370 176.870 0.010 0.000 1.455 398 L CA -1.205 53.638 54.840 0.005 0.000 0.823 398 L CB 1.432 43.495 42.059 0.007 0.000 1.107 398 L HN 0.268 nan 8.230 nan 0.000 0.514 399 P HA -0.116 nan 4.420 nan 0.000 0.222 399 P C 0.283 177.590 177.300 0.012 0.000 1.147 399 P CA 1.096 64.202 63.100 0.010 0.000 0.790 399 P CB 0.419 32.124 31.700 0.007 0.000 0.780 400 D N -0.423 119.984 120.400 0.011 0.000 2.342 400 D HA 0.259 4.899 4.640 0.000 0.000 0.221 400 D C 1.327 177.639 176.300 0.019 0.000 1.101 400 D CA 0.554 54.562 54.000 0.013 0.000 0.837 400 D CB 0.402 41.207 40.800 0.010 0.000 0.938 400 D HN 0.159 nan 8.370 nan 0.000 0.508 401 G N 0.114 108.927 108.800 0.022 0.000 2.725 401 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 401 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 401 G C -0.535 174.384 174.900 0.033 0.000 1.357 401 G CA -0.493 44.626 45.100 0.031 0.000 0.866 401 G HN 0.140 nan 8.290 nan 0.000 0.548 402 V N 2.256 122.198 119.914 0.047 0.000 2.349 402 V HA 0.555 4.675 4.120 0.000 0.000 0.284 402 V C -1.386 174.746 176.094 0.063 0.000 1.014 402 V CA -0.843 61.489 62.300 0.053 0.000 0.826 402 V CB 1.301 33.161 31.823 0.061 0.000 1.009 402 V HN 0.858 nan 8.190 nan 0.000 0.431 403 P HA 0.181 nan 4.420 nan 0.000 0.272 403 P C 0.128 177.465 177.300 0.062 0.000 1.223 403 P CA -0.090 63.041 63.100 0.052 0.000 0.784 403 P CB 0.478 32.202 31.700 0.041 0.000 0.923 404 T N 1.345 115.933 114.554 0.057 0.000 2.908 404 T HA 0.333 4.683 4.350 0.000 0.000 0.301 404 T C 1.371 176.104 174.700 0.054 0.000 1.019 404 T CA 1.567 63.702 62.100 0.058 0.000 1.152 404 T CB -0.157 68.737 68.868 0.044 0.000 0.966 404 T HN 0.828 nan 8.240 nan 0.000 0.540 405 G N 1.886 110.722 108.800 0.060 0.000 2.232 405 G HA2 -0.077 3.883 3.960 0.000 0.000 0.226 405 G HA3 -0.077 3.883 3.960 0.000 0.000 0.226 405 G C 0.329 175.267 174.900 0.064 0.000 0.996 405 G CA -0.046 45.087 45.100 0.054 0.000 0.626 405 G HN 1.130 nan 8.290 nan 0.000 0.509 406 A N 0.036 122.900 122.820 0.073 0.000 2.366 406 A HA 0.750 5.070 4.320 0.000 0.000 0.249 406 A C 0.538 178.179 177.584 0.095 0.000 1.084 406 A CA 1.027 53.115 52.037 0.085 0.000 0.794 406 A CB 0.675 19.720 19.000 0.076 0.000 1.034 406 A HN 1.072 nan 8.150 nan 0.000 0.491 407 S N 0.040 115.813 115.700 0.121 0.000 2.502 407 S HA 0.558 5.028 4.470 0.000 0.000 0.304 407 S C -0.621 174.065 174.600 0.143 0.000 1.097 407 S CA -0.231 58.043 58.200 0.125 0.000 1.045 407 S CB 0.884 64.156 63.200 0.120 0.000 1.019 407 S HN 0.497 nan 8.310 nan 0.000 0.481 408 I N 3.009 123.633 120.570 0.090 0.000 2.321 408 I HA 0.425 4.595 4.170 0.000 0.000 0.291 408 I C -0.718 175.447 176.117 0.080 0.000 0.998 408 I CA -0.633 60.708 61.300 0.067 0.000 1.227 408 I CB 1.378 39.386 38.000 0.014 0.000 1.368 408 I HN 0.222 nan 8.210 nan 0.000 0.466 409 V N 7.111 127.092 119.914 0.113 0.000 2.448 409 V HA 0.415 4.535 4.120 0.000 0.000 0.295 409 V C -0.460 175.674 176.094 0.067 0.000 1.025 409 V CA -0.705 61.665 62.300 0.116 0.000 0.859 409 V CB 1.936 33.892 31.823 0.221 0.000 0.988 409 V HN 0.438 nan 8.190 nan 0.000 0.431 410 L N 4.841 126.102 121.223 0.065 0.000 2.313 410 L HA 0.661 5.001 4.340 0.000 0.000 0.283 410 L C -0.262 176.592 176.870 -0.026 0.000 1.013 410 L CA 0.175 55.036 54.840 0.035 0.000 0.816 410 L CB 1.578 43.703 42.059 0.109 0.000 1.236 410 L HN 0.708 nan 8.230 nan 0.000 0.419 411 E N 3.452 123.567 120.200 -0.143 0.000 2.183 411 E HA 0.811 5.161 4.350 0.000 0.000 0.271 411 E C -0.450 175.873 176.600 -0.462 0.000 0.919 411 E CA -0.647 55.578 56.400 -0.292 0.000 0.781 411 E CB 1.885 31.484 29.700 -0.169 0.000 1.140 411 E HN 0.898 nan 8.360 nan 0.000 0.402 412 G N 0.899 109.199 108.800 -0.833 0.000 2.495 412 G HA2 0.466 4.426 3.960 0.000 0.000 0.294 412 G HA3 0.466 4.426 3.960 0.000 0.000 0.294 412 G C -1.260 173.237 174.900 -0.671 0.000 1.397 412 G CA -0.581 44.112 45.100 -0.678 0.000 0.790 412 G HN 0.321 nan 8.290 nan 0.000 0.486 413 T N 0.972 115.348 114.554 -0.297 0.000 2.879 413 T HA 0.509 4.859 4.350 0.000 0.000 0.290 413 T C 0.057 174.737 174.700 -0.034 0.000 0.993 413 T CA -0.380 61.666 62.100 -0.091 0.000 0.975 413 T CB 1.406 70.281 68.868 0.012 0.000 0.981 413 T HN 0.461 nan 8.240 nan 0.000 0.439 414 L N 3.660 124.948 121.223 0.108 0.000 2.453 414 L HA 0.275 4.615 4.340 0.000 0.000 0.272 414 L C 1.567 178.473 176.870 0.060 0.000 1.182 414 L CA -0.394 54.509 54.840 0.106 0.000 0.858 414 L CB 0.534 42.703 42.059 0.185 0.000 1.120 414 L HN 0.792 nan 8.230 nan 0.000 0.474 415 T N -0.004 114.586 114.554 0.061 0.000 2.766 415 T HA 0.161 4.511 4.350 0.000 0.000 0.295 415 T C -1.821 172.911 174.700 0.053 0.000 1.024 415 T CA -1.516 60.605 62.100 0.036 0.000 1.018 415 T CB 0.747 69.662 68.868 0.078 0.000 1.002 415 T HN 0.383 nan 8.240 nan 0.000 0.532 416 P HA 0.031 nan 4.420 nan 0.000 0.219 416 P C 0.727 178.057 177.300 0.050 0.000 1.146 416 P CA 0.722 63.851 63.100 0.047 0.000 0.808 416 P CB 0.093 31.816 31.700 0.039 0.000 0.779 417 S N -1.561 114.166 115.700 0.046 0.000 2.651 417 S HA 0.438 4.908 4.470 0.000 0.000 0.246 417 S C 0.549 175.144 174.600 -0.009 0.000 1.039 417 S CA -0.503 57.710 58.200 0.021 0.000 1.013 417 S CB -0.075 63.139 63.200 0.024 0.000 0.861 417 S HN 0.115 nan 8.310 nan 0.000 0.485 418 A N 0.876 123.715 122.820 0.031 0.000 2.546 418 A HA 0.373 4.693 4.320 0.000 0.000 0.243 418 A C 1.053 178.640 177.584 0.006 0.000 1.063 418 A CA 0.029 52.084 52.037 0.030 0.000 0.757 418 A CB 0.308 19.351 19.000 0.072 0.000 0.991 418 A HN 0.350 nan 8.150 nan 0.000 0.503 419 V N 2.937 122.851 119.914 -0.001 0.000 3.572 419 V HA 0.460 4.580 4.120 0.000 0.000 0.260 419 V C -0.128 176.069 176.094 0.172 0.000 1.324 419 V CA 1.346 63.674 62.300 0.048 0.000 1.068 419 V CB -0.646 31.178 31.823 0.001 0.000 0.837 419 V HN 1.102 nan 8.190 nan 0.000 0.450 420 F N -0.276 119.654 119.950 -0.032 0.000 2.741 420 F HA 0.684 5.211 4.527 0.000 0.000 0.311 420 F C -1.596 174.215 175.800 0.018 0.000 1.149 420 F CA -1.724 56.216 58.000 -0.099 0.000 0.930 420 F CB 1.286 40.192 39.000 -0.156 0.000 1.312 420 F HN 0.044 nan 8.300 nan 0.000 0.450 421 F N -0.478 119.255 119.950 -0.361 0.000 2.645 421 F HA 0.890 5.417 4.527 0.000 0.000 0.310 421 F C -1.696 174.100 175.800 -0.007 0.000 1.102 421 F CA -0.950 56.796 58.000 -0.423 0.000 0.952 421 F CB 2.019 40.839 39.000 -0.299 0.000 1.326 421 F HN 0.629 nan 8.300 nan 0.000 0.456 422 T N 3.776 118.482 114.554 0.253 0.000 2.928 422 T HA 0.566 4.916 4.350 0.000 0.000 0.296 422 T C -1.810 173.087 174.700 0.327 0.000 1.000 422 T CA -0.391 61.809 62.100 0.167 0.000 0.989 422 T CB 1.550 70.576 68.868 0.263 0.000 1.005 422 T HN 0.781 nan 8.240 nan 0.000 0.442 423 L N 3.537 124.928 121.223 0.280 0.000 2.305 423 L HA 0.629 4.969 4.340 0.000 0.000 0.284 423 L C -1.169 175.811 176.870 0.184 0.000 1.013 423 L CA -0.300 54.705 54.840 0.275 0.000 0.819 423 L CB 1.120 43.339 42.059 0.268 0.000 1.227 423 L HN 0.463 nan 8.230 nan 0.000 0.417 424 D N 5.502 126.018 120.400 0.193 0.000 2.278 424 D HA 0.409 5.049 4.640 0.000 0.000 0.245 424 D C -0.668 175.685 176.300 0.088 0.000 1.052 424 D CA 0.036 54.135 54.000 0.165 0.000 0.834 424 D CB 2.131 43.061 40.800 0.217 0.000 1.194 424 D HN 0.460 nan 8.370 nan 0.000 0.481 425 L N 2.231 123.466 121.223 0.021 0.000 2.255 425 L HA 0.385 4.725 4.340 0.000 0.000 0.289 425 L C -0.207 176.666 176.870 0.005 0.000 1.046 425 L CA -0.864 53.960 54.840 -0.028 0.000 0.816 425 L CB 1.144 43.107 42.059 -0.159 0.000 1.197 425 L HN -0.049 nan 8.230 nan 0.000 0.427 426 V N 1.977 121.906 119.914 0.025 0.000 2.472 426 V HA 0.327 4.447 4.120 0.000 0.000 0.290 426 V C 0.393 176.502 176.094 0.026 0.000 1.037 426 V CA -0.417 61.901 62.300 0.030 0.000 0.908 426 V CB 1.764 33.613 31.823 0.044 0.000 0.985 426 V HN 0.732 nan 8.190 nan 0.000 0.454 427 T N 3.759 118.327 114.554 0.023 0.000 2.893 427 T HA 0.601 4.951 4.350 0.000 0.000 0.324 427 T C 0.516 175.225 174.700 0.016 0.000 1.082 427 T CA 0.835 62.952 62.100 0.029 0.000 0.983 427 T CB -0.130 68.765 68.868 0.046 0.000 1.005 427 T HN 1.584 nan 8.240 nan 0.000 0.475 428 G N 7.239 116.049 108.800 0.017 0.000 2.531 428 G HA2 -0.238 3.722 3.960 0.000 0.000 0.274 428 G HA3 -0.238 3.722 3.960 0.000 0.000 0.274 428 G C -1.695 173.209 174.900 0.006 0.000 1.159 428 G CA -0.011 45.095 45.100 0.011 0.000 0.969 428 G HN 0.663 nan 8.290 nan 0.000 0.554 429 P HA 0.239 nan 4.420 nan 0.000 0.200 429 P C 1.587 178.877 177.300 -0.017 0.000 1.007 429 P CA 3.018 66.112 63.100 -0.011 0.000 0.916 429 P CB -0.199 31.488 31.700 -0.021 0.000 0.696 430 A N -2.245 120.551 122.820 -0.040 0.000 2.545 430 A HA 0.304 4.624 4.320 0.000 0.000 0.263 430 A C 0.631 178.158 177.584 -0.095 0.000 1.202 430 A CA 0.015 52.016 52.037 -0.061 0.000 0.959 430 A CB -0.321 18.631 19.000 -0.080 0.000 1.124 430 A HN 0.155 nan 8.150 nan 0.000 0.543 431 S N 0.486 116.139 115.700 -0.077 0.000 2.564 431 S HA 0.487 4.957 4.470 0.000 0.000 0.278 431 S C -0.199 174.360 174.600 -0.067 0.000 1.333 431 S CA 0.106 58.251 58.200 -0.092 0.000 1.048 431 S CB 0.565 63.734 63.200 -0.052 0.000 0.900 431 S HN 0.388 nan 8.310 nan 0.000 0.505 432 L N 2.802 123.969 121.223 -0.094 0.000 2.295 432 L HA 0.383 4.723 4.340 0.000 0.000 0.281 432 L C 1.171 178.071 176.870 0.050 0.000 1.018 432 L CA -0.636 54.188 54.840 -0.028 0.000 0.841 432 L CB 1.014 43.037 42.059 -0.060 0.000 1.218 432 L HN 0.847 nan 8.230 nan 0.000 0.424 433 A N 4.142 127.008 122.820 0.078 0.000 1.933 433 A HA -0.002 4.318 4.320 0.000 0.000 0.218 433 A C 0.495 178.199 177.584 0.200 0.000 1.175 433 A CA 1.333 53.472 52.037 0.171 0.000 0.628 433 A CB 0.087 19.177 19.000 0.150 0.000 0.814 433 A HN 0.504 nan 8.150 nan 0.000 0.444 434 L N -1.871 119.363 121.223 0.018 0.000 2.493 434 L HA 0.569 4.909 4.340 0.000 0.000 0.265 434 L C -1.265 175.617 176.870 0.021 0.000 0.954 434 L CA -0.620 54.154 54.840 -0.110 0.000 0.844 434 L CB 2.016 43.889 42.059 -0.309 0.000 1.302 434 L HN 0.330 nan 8.230 nan 0.000 0.405 435 H N 4.456 123.489 119.070 -0.062 0.000 2.638 435 H HA 0.485 5.041 4.556 0.000 0.000 0.317 435 H C -2.007 173.330 175.328 0.015 0.000 1.006 435 H CA -0.425 55.667 56.048 0.073 0.000 1.222 435 H CB 0.998 30.931 29.762 0.286 0.000 1.419 435 H HN 0.542 nan 8.280 nan 0.000 0.489 436 F N 6.220 125.935 119.950 -0.391 0.000 2.347 436 F HA 0.342 4.869 4.527 0.000 0.000 0.366 436 F C -0.989 174.491 175.800 -0.534 0.000 1.107 436 F CA -0.555 57.217 58.000 -0.381 0.000 1.058 436 F CB 0.447 39.315 39.000 -0.220 0.000 1.236 436 F HN 0.614 nan 8.300 nan 0.000 0.456 437 N N 6.022 124.156 118.700 -0.943 0.000 2.442 437 N HA 0.398 5.138 4.740 0.000 0.000 0.274 437 N C -1.921 173.072 175.510 -0.861 0.000 1.002 437 N CA -0.377 52.195 53.050 -0.796 0.000 0.910 437 N CB 1.848 39.947 38.487 -0.646 0.000 1.244 437 N HN 0.363 nan 8.380 nan 0.000 0.492 438 V N 4.483 123.833 119.914 -0.941 0.000 2.370 438 V HA 0.424 4.544 4.120 0.000 0.000 0.279 438 V C 0.035 175.833 176.094 -0.493 0.000 1.029 438 V CA -0.572 61.227 62.300 -0.835 0.000 0.870 438 V CB 0.932 31.977 31.823 -1.296 0.000 0.984 438 V HN 0.567 nan 8.190 nan 0.000 0.451 439 R N 5.625 125.848 120.500 -0.462 0.000 2.288 439 R HA 0.576 4.916 4.340 0.000 0.000 0.326 439 R C -1.520 174.603 176.300 -0.295 0.000 0.959 439 R CA -0.720 55.048 56.100 -0.553 0.000 0.834 439 R CB 1.257 30.701 30.300 -1.427 0.000 1.157 439 R HN 0.500 nan 8.270 nan 0.000 0.470 440 L N 4.663 125.840 121.223 -0.076 0.000 2.417 440 L HA 0.333 4.673 4.340 0.000 0.000 0.258 440 L C -2.076 174.764 176.870 -0.049 0.000 1.088 440 L CA -1.882 52.932 54.840 -0.043 0.000 0.975 440 L CB 0.358 42.468 42.059 0.084 0.000 1.341 440 L HN 0.334 nan 8.230 nan 0.000 0.431 441 P HA 0.053 nan 4.420 nan 0.000 0.269 441 P C 1.132 178.386 177.300 -0.077 0.000 1.215 441 P CA -0.199 62.817 63.100 -0.139 0.000 0.780 441 P CB 1.392 32.979 31.700 -0.189 0.000 0.898 442 L N -0.337 120.843 121.223 -0.071 0.000 2.083 442 L HA -0.075 4.265 4.340 0.000 0.000 0.209 442 L C 1.366 178.232 176.870 -0.008 0.000 1.083 442 L CA 1.682 56.500 54.840 -0.036 0.000 0.752 442 L CB -0.248 41.786 42.059 -0.042 0.000 0.899 442 L HN 0.526 nan 8.230 nan 0.000 0.433 443 E N -1.250 118.955 120.200 0.009 0.000 2.275 443 E HA 0.506 4.856 4.350 0.000 0.000 0.270 443 E C -0.432 176.192 176.600 0.040 0.000 0.882 443 E CA 0.142 56.556 56.400 0.022 0.000 0.758 443 E CB 1.747 31.467 29.700 0.033 0.000 1.195 443 E HN 0.130 nan 8.360 nan 0.000 0.419 444 G N 2.670 111.487 108.800 0.028 0.000 2.384 444 G HA2 -0.150 3.810 3.960 0.000 0.000 0.668 444 G HA3 -0.150 3.810 3.960 0.000 0.000 0.668 444 G C -1.127 173.798 174.900 0.041 0.000 1.280 444 G CA -0.933 44.198 45.100 0.052 0.000 0.992 444 G HN 0.539 nan 8.290 nan 0.000 0.512 445 E N 1.332 121.582 120.200 0.084 0.000 2.292 445 E HA 0.222 4.572 4.350 0.000 0.000 0.265 445 E C 0.893 177.579 176.600 0.142 0.000 1.093 445 E CA 0.061 56.508 56.400 0.078 0.000 0.922 445 E CB 0.401 30.144 29.700 0.071 0.000 1.001 445 E HN 0.603 nan 8.360 nan 0.000 0.444 446 K N 5.135 125.469 120.400 -0.111 0.000 2.382 446 K HA 0.109 4.429 4.320 0.000 0.000 0.275 446 K C -0.082 176.402 176.600 -0.194 0.000 1.009 446 K CA -0.086 55.980 56.287 -0.368 0.000 0.970 446 K CB 0.600 32.563 32.500 -0.895 0.000 0.934 446 K HN 0.588 nan 8.250 nan 0.000 0.479 447 H N 0.412 119.389 119.070 -0.155 0.000 2.948 447 H HA 0.481 5.037 4.556 0.000 0.000 0.315 447 H C -1.221 174.135 175.328 0.048 0.000 1.360 447 H CA -1.088 54.973 56.048 0.022 0.000 1.125 447 H CB 0.868 30.588 29.762 -0.070 0.000 1.844 447 H HN 0.531 nan 8.280 nan 0.000 0.529 448 I N 1.342 121.978 120.570 0.109 0.000 2.465 448 I HA 0.406 4.577 4.170 0.000 0.000 0.291 448 I C -0.594 175.423 176.117 -0.168 0.000 1.014 448 I CA -1.073 60.109 61.300 -0.196 0.000 1.093 448 I CB 2.250 40.111 38.000 -0.231 0.000 1.267 448 I HN 0.237 nan 8.210 nan 0.000 0.431 449 V N 4.942 124.674 119.914 -0.304 0.000 2.531 449 V HA 0.402 4.522 4.120 0.000 0.000 0.301 449 V C -0.608 175.347 176.094 -0.231 0.000 1.034 449 V CA -0.546 61.647 62.300 -0.177 0.000 0.865 449 V CB 1.713 33.453 31.823 -0.138 0.000 0.995 449 V HN 0.819 nan 8.190 nan 0.000 0.424 450 C N 4.602 123.866 119.300 -0.061 0.000 2.411 450 C HA 0.828 5.288 4.460 0.000 0.000 0.330 450 C C 0.209 175.298 174.990 0.164 0.000 1.224 450 C CA -0.515 58.482 59.018 -0.035 0.000 1.770 450 C CB 1.167 28.931 27.740 0.039 0.000 2.297 450 C HN 0.940 nan 8.230 nan 0.000 0.507 451 N N -0.083 118.677 118.700 0.099 0.000 3.179 451 N HA 0.560 5.300 4.740 0.000 0.000 0.250 451 N C -1.107 174.637 175.510 0.391 0.000 1.507 451 N CA -0.140 53.159 53.050 0.415 0.000 0.883 451 N CB 2.234 40.979 38.487 0.430 0.000 1.435 451 N HN 0.822 nan 8.380 nan 0.000 0.532 452 S N -0.230 115.793 115.700 0.538 0.000 2.715 452 S HA 0.786 5.256 4.470 0.000 0.000 0.307 452 S C -0.784 173.931 174.600 0.192 0.000 1.119 452 S CA -0.749 57.666 58.200 0.358 0.000 0.937 452 S CB 2.640 66.082 63.200 0.402 0.000 1.150 452 S HN 0.628 nan 8.310 nan 0.000 0.521 453 R N 0.337 120.800 120.500 -0.061 0.000 2.542 453 R HA 0.253 4.593 4.340 0.000 0.000 0.284 453 R C -1.594 174.568 176.300 -0.230 0.000 1.167 453 R CA -0.117 55.771 56.100 -0.353 0.000 1.000 453 R CB 1.520 31.208 30.300 -1.021 0.000 1.229 453 R HN 0.864 nan 8.270 nan 0.000 0.416 454 E N 2.322 122.426 120.200 -0.161 0.000 2.223 454 E HA 0.314 4.664 4.350 0.000 0.000 0.282 454 E C 0.455 176.955 176.600 -0.166 0.000 1.046 454 E CA 0.884 57.214 56.400 -0.116 0.000 0.857 454 E CB 1.255 30.920 29.700 -0.058 0.000 1.055 454 E HN 0.891 nan 8.360 nan 0.000 0.409 455 G N 2.713 111.425 108.800 -0.146 0.000 2.569 455 G HA2 -0.311 3.649 3.960 0.000 0.000 0.259 455 G HA3 -0.311 3.649 3.960 0.000 0.000 0.259 455 G C 0.679 175.445 174.900 -0.223 0.000 1.263 455 G CA 0.036 45.046 45.100 -0.150 0.000 0.928 455 G HN 0.506 nan 8.290 nan 0.000 0.572 456 S N -0.329 115.250 115.700 -0.201 0.000 2.524 456 S HA 0.364 4.834 4.470 0.000 0.000 0.216 456 S C 1.912 176.341 174.600 -0.285 0.000 0.987 456 S CA 1.309 59.373 58.200 -0.225 0.000 0.909 456 S CB 0.222 63.332 63.200 -0.149 0.000 0.781 456 S HN 0.759 nan 8.310 nan 0.000 0.521 457 S N 0.696 116.228 115.700 -0.280 0.000 2.692 457 S HA 0.189 4.659 4.470 0.000 0.000 0.269 457 S C 0.295 174.765 174.600 -0.218 0.000 1.080 457 S CA -0.423 57.651 58.200 -0.210 0.000 1.058 457 S CB 0.064 63.220 63.200 -0.075 0.000 0.982 457 S HN 0.306 nan 8.310 nan 0.000 0.534 458 N N 1.886 120.452 118.700 -0.224 0.000 2.739 458 N HA 0.145 4.885 4.740 0.000 0.000 0.266 458 N C -1.252 174.187 175.510 -0.119 0.000 1.168 458 N CA -0.110 52.877 53.050 -0.106 0.000 1.055 458 N CB -0.252 38.192 38.487 -0.072 0.000 1.393 458 N HN 0.261 nan 8.380 nan 0.000 0.514 459 W N 1.406 122.703 121.300 -0.006 0.000 2.150 459 W HA 0.399 5.059 4.660 0.000 0.000 0.341 459 W C 1.467 178.007 176.519 0.035 0.000 1.276 459 W CA -0.421 56.928 57.345 0.006 0.000 1.238 459 W CB 0.683 30.138 29.460 -0.008 0.000 1.128 459 W HN 0.338 nan 8.180 nan 0.000 0.581 460 G N 0.590 109.603 108.800 0.355 0.000 2.531 460 G HA2 0.193 4.153 3.960 0.000 0.000 0.281 460 G HA3 0.193 4.153 3.960 0.000 0.000 0.281 460 G C -0.647 174.386 174.900 0.222 0.000 1.382 460 G CA -0.747 44.498 45.100 0.243 0.000 1.045 460 G HN 0.346 nan 8.290 nan 0.000 0.533 461 E N 0.718 121.013 120.200 0.159 0.000 2.351 461 E HA 0.056 4.406 4.350 0.000 0.000 0.266 461 E C 0.210 176.907 176.600 0.162 0.000 1.031 461 E CA 0.175 56.647 56.400 0.120 0.000 0.911 461 E CB 1.189 30.927 29.700 0.064 0.000 0.986 461 E HN 0.459 nan 8.360 nan 0.000 0.446 462 E N 1.481 121.759 120.200 0.130 0.000 2.415 462 E HA 0.119 4.469 4.350 0.000 0.000 0.262 462 E C -0.947 175.742 176.600 0.149 0.000 1.038 462 E CA -0.101 56.382 56.400 0.138 0.000 0.921 462 E CB 0.789 30.520 29.700 0.051 0.000 0.950 462 E HN 0.080 nan 8.360 nan 0.000 0.438 463 V N 5.124 125.165 119.914 0.212 0.000 2.482 463 V HA 0.350 4.470 4.120 0.000 0.000 0.295 463 V C -0.638 175.549 176.094 0.155 0.000 1.026 463 V CA -0.628 61.794 62.300 0.202 0.000 0.856 463 V CB 1.665 33.685 31.823 0.328 0.000 1.001 463 V HN 0.642 nan 8.190 nan 0.000 0.424 464 R N 4.664 125.220 120.500 0.094 0.000 2.337 464 R HA 0.536 4.877 4.340 0.000 0.000 0.319 464 R C -2.617 173.724 176.300 0.069 0.000 0.954 464 R CA -1.614 54.521 56.100 0.059 0.000 0.840 464 R CB 1.944 32.259 30.300 0.024 0.000 1.164 464 R HN 0.469 nan 8.270 nan 0.000 0.472 465 P HA 0.005 nan 4.420 nan 0.000 0.269 465 P C 0.045 177.394 177.300 0.081 0.000 1.209 465 P CA -0.273 62.879 63.100 0.086 0.000 0.776 465 P CB 0.933 32.692 31.700 0.099 0.000 0.876 466 Q N 0.704 120.548 119.800 0.072 0.000 2.165 466 Q HA -0.032 4.308 4.340 0.000 0.000 0.197 466 Q C 0.134 176.191 176.000 0.094 0.000 0.952 466 Q CA 0.787 56.632 55.803 0.069 0.000 0.848 466 Q CB 0.228 28.995 28.738 0.048 0.000 0.931 466 Q HN 0.539 nan 8.270 nan 0.000 0.470 467 E N -0.255 119.995 120.200 0.084 0.000 2.392 467 E HA 0.121 4.471 4.350 0.000 0.000 0.259 467 E C -1.258 175.433 176.600 0.152 0.000 1.108 467 E CA -0.050 56.404 56.400 0.090 0.000 0.916 467 E CB 0.666 30.385 29.700 0.032 0.000 0.989 467 E HN 0.123 nan 8.360 nan 0.000 0.432 468 F N 3.190 123.134 119.950 -0.010 0.000 2.810 468 F HA 0.271 4.798 4.527 0.000 0.000 0.373 468 F C -1.988 173.772 175.800 -0.068 0.000 1.174 468 F CA -1.748 56.253 58.000 0.002 0.000 1.141 468 F CB 1.488 40.515 39.000 0.044 0.000 1.420 468 F HN 0.297 nan 8.300 nan 0.000 0.518 469 P HA 0.125 nan 4.420 nan 0.000 0.257 469 P C -0.472 176.501 177.300 -0.545 0.000 1.281 469 P CA 0.334 63.171 63.100 -0.438 0.000 0.826 469 P CB -0.073 31.302 31.700 -0.542 0.000 1.237 470 F N 0.792 120.558 119.950 -0.307 0.000 2.399 470 F HA 0.555 5.082 4.527 0.000 0.000 0.328 470 F C 0.905 176.799 175.800 0.157 0.000 1.084 470 F CA -0.778 57.127 58.000 -0.158 0.000 1.053 470 F CB 1.259 40.044 39.000 -0.360 0.000 1.209 470 F HN -0.195 nan 8.300 nan 0.000 0.502 471 E N 1.375 121.795 120.200 0.367 0.000 2.321 471 E HA 0.353 4.703 4.350 0.000 0.000 0.278 471 E C -1.043 175.712 176.600 0.260 0.000 0.902 471 E CA -0.955 55.623 56.400 0.298 0.000 0.758 471 E CB 1.404 31.228 29.700 0.207 0.000 1.213 471 E HN 0.547 nan 8.360 nan 0.000 0.426 472 R N 2.561 123.188 120.500 0.211 0.000 2.640 472 R HA -0.019 4.321 4.340 0.000 0.000 0.270 472 R C -0.069 176.312 176.300 0.136 0.000 1.024 472 R CA 1.026 57.221 56.100 0.159 0.000 1.085 472 R CB 0.123 30.493 30.300 0.117 0.000 0.963 472 R HN 0.777 nan 8.270 nan 0.000 0.426 473 E N -0.630 119.640 120.200 0.117 0.000 3.673 473 E HA -0.208 4.142 4.350 0.000 0.000 0.309 473 E C -0.695 175.974 176.600 0.116 0.000 0.819 473 E CA 1.078 57.537 56.400 0.098 0.000 1.111 473 E CB -0.464 29.284 29.700 0.081 0.000 1.561 473 E HN 0.405 nan 8.360 nan 0.000 0.450 474 K N 0.762 121.254 120.400 0.153 0.000 2.292 474 K HA 0.398 4.718 4.320 0.000 0.000 0.257 474 K C -2.427 174.290 176.600 0.194 0.000 0.940 474 K CA -2.261 54.121 56.287 0.159 0.000 0.811 474 K CB 1.496 34.095 32.500 0.166 0.000 1.120 474 K HN -0.113 nan 8.250 nan 0.000 0.428 475 P HA 0.274 nan 4.420 nan 0.000 0.274 475 P C -0.758 176.629 177.300 0.145 0.000 1.231 475 P CA -0.274 62.858 63.100 0.053 0.000 0.790 475 P CB 0.348 32.054 31.700 0.011 0.000 0.951 476 F N -0.540 119.449 119.950 0.065 0.000 2.664 476 F HA 0.738 5.265 4.527 0.000 0.000 0.317 476 F C -1.577 174.248 175.800 0.042 0.000 1.108 476 F CA -1.531 56.509 58.000 0.066 0.000 0.957 476 F CB 0.958 40.056 39.000 0.163 0.000 1.365 476 F HN -0.002 nan 8.300 nan 0.000 0.475 477 V N 2.869 122.949 119.914 0.277 0.000 2.444 477 V HA 0.446 4.566 4.120 0.000 0.000 0.294 477 V C -0.849 175.430 176.094 0.308 0.000 1.022 477 V CA -0.665 61.746 62.300 0.185 0.000 0.850 477 V CB 1.577 33.437 31.823 0.062 0.000 0.992 477 V HN 0.890 nan 8.190 nan 0.000 0.426 478 L N 6.267 127.702 121.223 0.352 0.000 2.287 478 L HA 0.753 5.093 4.340 0.000 0.000 0.287 478 L C -1.030 175.893 176.870 0.088 0.000 1.022 478 L CA -0.335 54.639 54.840 0.223 0.000 0.814 478 L CB 1.502 43.734 42.059 0.289 0.000 1.217 478 L HN 0.471 nan 8.230 nan 0.000 0.420 479 V N 6.434 126.366 119.914 0.029 0.000 2.495 479 V HA 0.464 4.584 4.120 0.000 0.000 0.298 479 V C -0.084 176.005 176.094 -0.007 0.000 1.031 479 V CA -0.395 61.915 62.300 0.016 0.000 0.871 479 V CB 1.851 33.678 31.823 0.008 0.000 0.988 479 V HN 0.588 nan 8.190 nan 0.000 0.432 480 I N 4.876 125.447 120.570 0.002 0.000 2.382 480 I HA 0.410 4.580 4.170 0.000 0.000 0.285 480 I C -0.483 175.669 176.117 0.058 0.000 1.007 480 I CA -0.682 60.626 61.300 0.013 0.000 1.142 480 I CB 1.899 39.877 38.000 -0.037 0.000 1.289 480 I HN 0.273 nan 8.210 nan 0.000 0.453 481 V N 6.854 126.818 119.914 0.083 0.000 2.432 481 V HA 0.311 4.431 4.120 0.000 0.000 0.275 481 V C 0.307 176.492 176.094 0.152 0.000 1.043 481 V CA -0.551 61.806 62.300 0.095 0.000 0.925 481 V CB 1.561 33.425 31.823 0.069 0.000 0.985 481 V HN 0.395 nan 8.190 nan 0.000 0.466 482 I N 5.618 126.281 120.570 0.155 0.000 2.281 482 I HA 0.325 4.495 4.170 0.000 0.000 0.293 482 I C 0.402 176.602 176.117 0.138 0.000 1.085 482 I CA -0.240 61.191 61.300 0.218 0.000 1.257 482 I CB 0.513 38.637 38.000 0.205 0.000 1.430 482 I HN 0.622 nan 8.210 nan 0.000 0.489 483 Q N 3.332 123.198 119.800 0.111 0.000 2.199 483 Q HA 0.293 4.633 4.340 0.000 0.000 0.232 483 Q C 1.373 177.389 176.000 0.027 0.000 0.969 483 Q CA -0.271 55.564 55.803 0.053 0.000 0.925 483 Q CB 1.136 29.893 28.738 0.031 0.000 1.198 483 Q HN 0.684 nan 8.270 nan 0.000 0.494 484 S N -0.488 115.220 115.700 0.014 0.000 2.400 484 S HA -0.221 4.249 4.470 0.000 0.000 0.232 484 S C 1.138 175.717 174.600 -0.034 0.000 1.025 484 S CA 2.023 60.224 58.200 0.000 0.000 0.993 484 S CB -0.014 63.187 63.200 0.002 0.000 0.808 484 S HN 0.652 nan 8.310 nan 0.000 0.478 485 D N 0.704 121.077 120.400 -0.047 0.000 2.269 485 D HA 0.189 4.829 4.640 0.000 0.000 0.220 485 D C 0.896 177.109 176.300 -0.145 0.000 0.962 485 D CA 1.215 55.170 54.000 -0.075 0.000 0.884 485 D CB 0.547 41.317 40.800 -0.049 0.000 1.023 485 D HN 0.447 nan 8.370 nan 0.000 0.484 486 T N -2.094 112.372 114.554 -0.147 0.000 2.778 486 T HA 0.439 4.789 4.350 0.000 0.000 0.293 486 T C -1.766 172.817 174.700 -0.195 0.000 1.144 486 T CA -0.704 61.276 62.100 -0.199 0.000 1.010 486 T CB 0.446 69.274 68.868 -0.068 0.000 1.325 486 T HN -0.163 nan 8.240 nan 0.000 0.515 487 Y N 2.034 122.424 120.300 0.151 0.000 2.369 487 Y HA 0.469 5.019 4.550 0.000 0.000 0.337 487 Y C 0.494 176.471 175.900 0.129 0.000 0.961 487 Y CA -0.958 57.232 58.100 0.149 0.000 1.186 487 Y CB 1.132 39.713 38.460 0.202 0.000 1.139 487 Y HN 0.472 nan 8.280 nan 0.000 0.494 488 Q N 4.845 124.777 119.800 0.220 0.000 2.349 488 Q HA 0.476 4.816 4.340 0.000 0.000 0.254 488 Q C -1.196 174.870 176.000 0.110 0.000 0.980 488 Q CA -0.232 55.654 55.803 0.138 0.000 0.924 488 Q CB 0.459 29.252 28.738 0.091 0.000 1.209 488 Q HN 0.726 nan 8.270 nan 0.000 0.445 489 I N 3.313 123.944 120.570 0.102 0.000 2.354 489 I HA 0.352 4.522 4.170 0.000 0.000 0.292 489 I C -0.256 175.877 176.117 0.027 0.000 0.989 489 I CA -0.571 60.755 61.300 0.042 0.000 1.188 489 I CB 1.999 40.018 38.000 0.031 0.000 1.342 489 I HN 0.482 nan 8.210 nan 0.000 0.457 490 T N 5.370 119.923 114.554 -0.002 0.000 2.861 490 T HA 0.546 4.896 4.350 0.000 0.000 0.287 490 T C -0.541 174.147 174.700 -0.021 0.000 1.003 490 T CA -0.457 61.639 62.100 -0.007 0.000 0.977 490 T CB 2.384 71.251 68.868 -0.002 0.000 0.996 490 T HN 0.197 nan 8.240 nan 0.000 0.448 491 V N 4.200 124.086 119.914 -0.048 0.000 2.487 491 V HA 0.394 4.514 4.120 0.000 0.000 0.298 491 V C -0.146 175.911 176.094 -0.060 0.000 1.028 491 V CA -1.072 61.185 62.300 -0.071 0.000 0.860 491 V CB 1.547 33.214 31.823 -0.260 0.000 0.991 491 V HN 1.002 nan 8.190 nan 0.000 0.427 492 N N 3.847 122.547 118.700 0.000 0.000 2.714 492 N HA -0.212 4.528 4.740 0.000 0.000 0.252 492 N C 1.187 176.690 175.510 -0.012 0.000 1.014 492 N CA 1.570 54.622 53.050 0.005 0.000 0.735 492 N CB -1.101 37.382 38.487 -0.006 0.000 0.924 492 N HN 1.574 nan 8.380 nan 0.000 0.540 493 G N -1.279 107.514 108.800 -0.011 0.000 2.189 493 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 493 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 493 G C 0.035 174.925 174.900 -0.016 0.000 0.975 493 G CA 0.936 46.027 45.100 -0.014 0.000 0.644 493 G HN 0.658 nan 8.290 nan 0.000 0.537 494 K N 1.018 121.404 120.400 -0.023 0.000 2.323 494 K HA 0.533 4.853 4.320 0.000 0.000 0.259 494 K C -2.608 173.981 176.600 -0.018 0.000 0.947 494 K CA -2.405 53.870 56.287 -0.021 0.000 0.819 494 K CB 1.994 34.476 32.500 -0.029 0.000 1.109 494 K HN -0.063 nan 8.250 nan 0.000 0.429 495 P HA -0.077 nan 4.420 nan 0.000 0.265 495 P C -0.320 176.988 177.300 0.013 0.000 1.193 495 P CA -0.106 63.000 63.100 0.010 0.000 0.765 495 P CB 0.659 32.370 31.700 0.018 0.000 0.823 496 L N 4.950 126.192 121.223 0.031 0.000 2.541 496 L HA 0.456 4.796 4.340 0.000 0.000 0.187 496 L C 0.072 176.995 176.870 0.089 0.000 1.098 496 L CA 0.993 55.862 54.840 0.048 0.000 0.846 496 L CB 0.458 42.554 42.059 0.062 0.000 1.151 496 L HN 0.256 nan 8.230 nan 0.000 0.492 497 V N -0.261 119.724 119.914 0.118 0.000 3.108 497 V HA 0.401 4.521 4.120 0.000 0.000 0.287 497 V C -2.041 174.152 176.094 0.165 0.000 1.436 497 V CA -0.873 61.515 62.300 0.147 0.000 1.001 497 V CB 2.134 34.079 31.823 0.204 0.000 1.141 497 V HN 0.212 nan 8.190 nan 0.000 0.443 498 D N 4.514 125.002 120.400 0.148 0.000 2.329 498 D HA 0.351 4.991 4.640 0.000 0.000 0.232 498 D C -0.907 175.512 176.300 0.198 0.000 1.088 498 D CA 0.238 54.330 54.000 0.153 0.000 0.835 498 D CB 1.675 42.521 40.800 0.078 0.000 1.078 498 D HN 0.411 nan 8.370 nan 0.000 0.495 499 F N 4.544 124.574 119.950 0.132 0.000 2.410 499 F HA 0.316 4.843 4.527 0.000 0.000 0.349 499 F C -2.052 173.770 175.800 0.037 0.000 1.117 499 F CA -2.350 55.740 58.000 0.150 0.000 1.104 499 F CB 1.249 40.422 39.000 0.290 0.000 1.122 499 F HN 0.079 nan 8.300 nan 0.000 0.483 500 P HA -0.111 nan 4.420 nan 0.000 0.263 500 P C -1.169 175.893 177.300 -0.397 0.000 1.195 500 P CA 0.097 62.922 63.100 -0.459 0.000 0.762 500 P CB 0.573 31.989 31.700 -0.473 0.000 0.799 501 Q N 3.602 123.171 119.800 -0.384 0.000 2.325 501 Q HA 0.020 4.360 4.340 0.000 0.000 0.256 501 Q C 0.798 176.732 176.000 -0.110 0.000 1.142 501 Q CA 0.072 55.633 55.803 -0.403 0.000 0.902 501 Q CB 0.189 28.651 28.738 -0.458 0.000 1.350 501 Q HN 0.345 nan 8.270 nan 0.000 0.449 502 R N 2.690 123.223 120.500 0.055 0.000 2.087 502 R HA 0.235 4.575 4.340 0.000 0.000 0.213 502 R C 0.203 176.560 176.300 0.096 0.000 1.137 502 R CA 0.279 56.420 56.100 0.068 0.000 1.022 502 R CB 0.391 30.760 30.300 0.116 0.000 0.920 502 R HN 0.451 nan 8.270 nan 0.000 0.451 503 L N 1.134 122.455 121.223 0.164 0.000 2.344 503 L HA 0.343 4.683 4.340 0.000 0.000 0.272 503 L C -0.194 176.765 176.870 0.148 0.000 1.035 503 L CA -0.577 54.342 54.840 0.132 0.000 0.807 503 L CB 1.540 43.675 42.059 0.126 0.000 1.237 503 L HN 0.084 nan 8.230 nan 0.000 0.442 504 Q N 0.753 120.614 119.800 0.102 0.000 2.309 504 Q HA 0.532 4.872 4.340 0.000 0.000 0.264 504 Q C -0.136 175.916 176.000 0.087 0.000 1.008 504 Q CA -0.158 55.703 55.803 0.097 0.000 0.853 504 Q CB 1.882 30.658 28.738 0.062 0.000 1.314 504 Q HN 0.817 nan 8.270 nan 0.000 0.448 505 G N 3.957 112.813 108.800 0.093 0.000 2.742 505 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 505 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 505 G C -0.365 174.573 174.900 0.063 0.000 1.143 505 G CA -0.322 44.819 45.100 0.068 0.000 1.064 505 G HN 0.645 nan 8.290 nan 0.000 0.529 506 I N 1.050 121.663 120.570 0.071 0.000 2.668 506 I HA 0.207 4.377 4.170 0.000 0.000 0.285 506 I C 1.844 177.981 176.117 0.033 0.000 1.168 506 I CA 1.269 62.595 61.300 0.044 0.000 1.424 506 I CB 0.948 38.963 38.000 0.026 0.000 1.377 506 I HN 0.509 nan 8.210 nan 0.000 0.560 507 T N 3.249 117.820 114.554 0.027 0.000 2.975 507 T HA 0.262 4.612 4.350 0.000 0.000 0.257 507 T C 0.402 175.115 174.700 0.022 0.000 1.003 507 T CA -0.445 61.669 62.100 0.024 0.000 0.932 507 T CB 0.270 69.153 68.868 0.024 0.000 1.087 507 T HN 0.732 nan 8.240 nan 0.000 0.512 508 R N -0.324 120.191 120.500 0.025 0.000 2.712 508 R HA 0.766 5.106 4.340 0.000 0.000 0.272 508 R C -2.088 174.230 176.300 0.031 0.000 1.032 508 R CA -1.078 55.038 56.100 0.027 0.000 0.874 508 R CB 0.854 31.176 30.300 0.037 0.000 1.256 508 R HN 0.086 nan 8.270 nan 0.000 0.468 509 A N 0.788 123.628 122.820 0.033 0.000 2.331 509 A HA 0.698 5.018 4.320 0.000 0.000 0.320 509 A C -0.948 176.685 177.584 0.083 0.000 1.138 509 A CA -0.624 51.442 52.037 0.047 0.000 0.790 509 A CB 1.851 20.867 19.000 0.026 0.000 1.206 509 A HN 0.616 nan 8.150 nan 0.000 0.470 510 S N 1.704 117.487 115.700 0.138 0.000 2.614 510 S HA 0.609 5.079 4.470 0.000 0.000 0.288 510 S C -1.434 173.352 174.600 0.311 0.000 1.137 510 S CA -0.436 57.892 58.200 0.214 0.000 0.992 510 S CB 0.788 64.141 63.200 0.255 0.000 1.026 510 S HN 1.112 nan 8.310 nan 0.000 0.486 511 L N 4.751 126.208 121.223 0.389 0.000 2.334 511 L HA 0.929 5.269 4.340 0.000 0.000 0.276 511 L C -0.579 176.657 176.870 0.609 0.000 1.014 511 L CA 0.223 55.339 54.840 0.459 0.000 0.815 511 L CB 2.043 44.336 42.059 0.390 0.000 1.268 511 L HN 0.795 nan 8.230 nan 0.000 0.428 512 S N 2.106 118.101 115.700 0.492 0.000 2.570 512 S HA 1.021 5.491 4.470 0.000 0.000 0.270 512 S C -0.326 174.354 174.600 0.134 0.000 1.149 512 S CA -0.153 58.269 58.200 0.370 0.000 0.837 512 S CB 1.393 64.956 63.200 0.605 0.000 1.124 512 S HN 1.796 nan 8.310 nan 0.000 0.465 513 G N 0.926 109.627 108.800 -0.166 0.000 2.342 513 G HA2 0.063 4.024 3.960 0.000 0.000 0.220 513 G HA3 0.063 4.024 3.960 0.000 0.000 0.220 513 G C -1.787 172.738 174.900 -0.625 0.000 1.243 513 G CA -0.337 44.252 45.100 -0.850 0.000 1.083 513 G HN 0.755 nan 8.290 nan 0.000 0.500 514 D N 1.606 121.679 120.400 -0.545 0.000 2.896 514 D HA 0.401 5.041 4.640 0.000 0.000 0.240 514 D C 0.235 176.562 176.300 0.044 0.000 1.193 514 D CA 0.500 54.377 54.000 -0.205 0.000 0.983 514 D CB -0.009 40.768 40.800 -0.037 0.000 1.074 514 D HN 0.356 nan 8.370 nan 0.000 0.496 515 L N 0.553 121.827 121.223 0.085 0.000 2.365 515 L HA 0.515 4.855 4.340 0.000 0.000 0.273 515 L C 0.201 177.153 176.870 0.137 0.000 1.000 515 L CA -1.201 53.668 54.840 0.047 0.000 0.819 515 L CB 2.198 44.181 42.059 -0.127 0.000 1.284 515 L HN -0.112 nan 8.230 nan 0.000 0.418 516 V N -0.907 118.938 119.914 -0.116 0.000 3.103 516 V HA 0.600 4.720 4.120 0.000 0.000 0.318 516 V C 0.074 175.961 176.094 -0.345 0.000 1.114 516 V CA -0.818 61.277 62.300 -0.342 0.000 1.020 516 V CB 1.590 32.950 31.823 -0.771 0.000 1.085 516 V HN 0.794 nan 8.190 nan 0.000 0.446 517 F N -0.126 119.753 119.950 -0.118 0.000 3.040 517 F HA -0.176 4.351 4.527 0.000 0.000 0.298 517 F C 0.799 176.474 175.800 -0.209 0.000 0.948 517 F CA 0.369 58.281 58.000 -0.148 0.000 1.022 517 F CB -1.870 37.054 39.000 -0.126 0.000 1.023 517 F HN 0.936 nan 8.300 nan 0.000 0.742 518 T N -0.913 113.566 114.554 -0.126 0.000 2.909 518 T HA 0.730 5.080 4.350 0.000 0.000 0.286 518 T C -0.241 174.330 174.700 -0.216 0.000 1.002 518 T CA -0.769 61.188 62.100 -0.239 0.000 1.074 518 T CB 2.781 71.417 68.868 -0.386 0.000 0.984 518 T HN 0.479 nan 8.240 nan 0.000 0.495 519 R N 1.714 122.101 120.500 -0.189 0.000 2.515 519 R HA 0.547 4.887 4.340 0.000 0.000 0.278 519 R C -1.757 174.476 176.300 -0.112 0.000 1.107 519 R CA -0.683 55.331 56.100 -0.144 0.000 0.945 519 R CB 1.294 31.530 30.300 -0.106 0.000 1.219 519 R HN 0.734 nan 8.270 nan 0.000 0.434 520 L N 3.203 124.366 121.223 -0.099 0.000 2.317 520 L HA 0.650 4.990 4.340 0.000 0.000 0.281 520 L C -0.580 176.247 176.870 -0.071 0.000 1.024 520 L CA -0.509 54.294 54.840 -0.062 0.000 0.810 520 L CB 2.403 44.434 42.059 -0.048 0.000 1.240 520 L HN 0.724 nan 8.230 nan 0.000 0.427 521 T N 3.007 117.525 114.554 -0.060 0.000 2.916 521 T HA 0.471 4.821 4.350 0.000 0.000 0.305 521 T C -0.867 173.757 174.700 -0.127 0.000 1.119 521 T CA -0.560 61.453 62.100 -0.145 0.000 1.008 521 T CB 2.257 70.989 68.868 -0.227 0.000 1.129 521 T HN 0.463 nan 8.240 nan 0.000 0.480 522 M N 2.764 122.237 119.600 -0.211 0.000 2.253 522 M HA 0.543 5.023 4.480 0.000 0.000 0.314 522 M C -1.888 174.268 176.300 -0.239 0.000 1.019 522 M CA -0.738 54.492 55.300 -0.117 0.000 0.932 522 M CB 1.252 33.820 32.600 -0.054 0.000 1.606 522 M HN 0.699 nan 8.290 nan 0.000 0.430 523 Y N 5.047 125.346 120.300 -0.001 0.000 2.387 523 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 523 Y C -1.968 173.936 175.900 0.006 0.000 1.067 523 Y CA -1.800 56.301 58.100 0.001 0.000 1.114 523 Y CB 0.830 39.290 38.460 0.000 0.000 1.208 523 Y HN 0.480 nan 8.280 nan 0.000 0.458 524 P HA 0.081 nan 4.420 nan 0.000 0.272 524 P C -2.685 174.670 177.300 0.091 0.000 1.230 524 P CA -1.539 61.614 63.100 0.089 0.000 0.788 524 P CB 0.262 32.001 31.700 0.065 0.000 0.949 525 P HA 0.008 nan 4.420 nan 0.000 0.268 525 P C 0.970 178.297 177.300 0.044 0.000 1.205 525 P CA 1.016 64.148 63.100 0.054 0.000 0.771 525 P CB -0.093 31.633 31.700 0.045 0.000 0.858 526 G N 1.279 110.099 108.800 0.035 0.000 2.199 526 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 526 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 526 G C 0.106 175.018 174.900 0.020 0.000 0.982 526 G CA 0.011 45.126 45.100 0.024 0.000 0.632 526 G HN 0.644 nan 8.290 nan 0.000 0.529 527 D N 1.298 121.716 120.400 0.031 0.000 2.348 527 D HA 0.425 5.065 4.640 0.000 0.000 0.253 527 D C -0.933 175.342 176.300 -0.040 0.000 1.161 527 D CA -1.078 52.932 54.000 0.017 0.000 0.876 527 D CB 1.546 42.394 40.800 0.080 0.000 1.160 527 D HN 0.214 nan 8.370 nan 0.000 0.459 528 P HA 0.113 nan 4.420 nan 0.000 0.274 528 P C 0.973 178.197 177.300 -0.126 0.000 1.352 528 P CA -0.155 62.900 63.100 -0.076 0.000 0.947 528 P CB 0.704 32.378 31.700 -0.044 0.000 1.437 529 R N 2.515 122.902 120.500 -0.188 0.000 2.080 529 R HA -0.072 4.268 4.340 0.000 0.000 0.236 529 R C -0.840 175.256 176.300 -0.340 0.000 1.137 529 R CA 2.168 58.108 56.100 -0.266 0.000 0.943 529 R CB -2.245 27.852 30.300 -0.338 0.000 0.846 529 R HN 0.134 nan 8.270 nan 0.000 0.431 530 P HA -0.136 nan 4.420 nan 0.000 0.216 530 P C 1.070 178.273 177.300 -0.162 0.000 1.153 530 P CA 2.451 65.342 63.100 -0.348 0.000 0.858 530 P CB -0.391 31.135 31.700 -0.290 0.000 0.789 531 T N -5.074 109.406 114.554 -0.122 0.000 2.821 531 T HA -0.111 4.240 4.350 0.000 0.000 0.267 531 T C 1.775 176.439 174.700 -0.060 0.000 1.046 531 T CA 1.829 63.888 62.100 -0.068 0.000 1.139 531 T CB -1.534 67.304 68.868 -0.049 0.000 0.871 531 T HN 0.016 nan 8.240 nan 0.000 0.454 532 T N 0.900 115.409 114.554 -0.074 0.000 3.188 532 T HA 0.398 4.748 4.350 0.000 0.000 0.250 532 T C -0.137 174.530 174.700 -0.055 0.000 1.077 532 T CA -0.540 61.526 62.100 -0.056 0.000 0.967 532 T CB -0.641 68.195 68.868 -0.054 0.000 1.006 532 T HN 0.236 nan 8.240 nan 0.000 0.552 533 L N 2.373 123.558 121.223 -0.063 0.000 2.275 533 L HA 0.635 4.975 4.340 0.000 0.000 0.288 533 L C -1.006 175.850 176.870 -0.024 0.000 1.046 533 L CA -0.533 54.276 54.840 -0.052 0.000 0.805 533 L CB 0.848 42.862 42.059 -0.075 0.000 1.193 533 L HN 0.131 nan 8.230 nan 0.000 0.426 534 L N 6.059 127.273 121.223 -0.016 0.000 2.333 534 L HA 0.676 5.016 4.340 0.000 0.000 0.263 534 L C -2.131 174.739 176.870 -0.000 0.000 1.014 534 L CA -1.854 52.984 54.840 -0.002 0.000 0.820 534 L CB 2.245 44.301 42.059 -0.004 0.000 1.352 534 L HN 0.510 nan 8.230 nan 0.000 0.421 535 P HA 0.276 nan 4.420 nan 0.000 0.276 535 P C -2.638 174.662 177.300 -0.001 0.000 1.244 535 P CA -1.176 61.927 63.100 0.004 0.000 0.801 535 P CB -0.287 31.431 31.700 0.031 0.000 1.006 536 P HA 0.245 nan 4.420 nan 0.000 0.273 536 P C -2.296 175.006 177.300 0.003 0.000 1.250 536 P CA -1.194 61.899 63.100 -0.012 0.000 0.793 536 P CB -1.230 30.453 31.700 -0.028 0.000 1.011 537 P HA 0.029 nan 4.420 nan 0.000 0.271 537 P C 0.672 177.984 177.300 0.019 0.000 1.233 537 P CA -0.128 62.979 63.100 0.012 0.000 0.789 537 P CB 0.218 31.922 31.700 0.007 0.000 0.951 538 A N 0.972 123.810 122.820 0.031 0.000 1.917 538 A HA 0.150 4.470 4.320 0.000 0.000 0.219 538 A C 1.132 178.739 177.584 0.038 0.000 1.182 538 A CA 2.581 54.645 52.037 0.045 0.000 0.633 538 A CB -1.072 17.957 19.000 0.049 0.000 0.819 538 A HN 0.954 nan 8.150 nan 0.000 0.448 539 A N -2.870 119.964 122.820 0.022 0.000 4.293 539 A HA 0.377 4.697 4.320 0.000 0.000 0.190 539 A C -2.539 175.051 177.584 0.010 0.000 1.133 539 A CA 0.106 52.151 52.037 0.013 0.000 0.953 539 A CB -0.900 18.116 19.000 0.027 0.000 1.593 539 A HN 0.425 nan 8.150 nan 0.000 0.795 540 P HA 0.577 nan 4.420 nan 0.000 0.269 540 P C -0.407 176.904 177.300 0.018 0.000 1.857 540 P CA -0.274 62.833 63.100 0.011 0.000 1.213 540 P CB 0.611 32.315 31.700 0.005 0.000 1.702 541 L N -0.044 121.194 121.223 0.026 0.000 3.472 541 L HA -0.170 4.170 4.340 0.000 0.000 0.596 541 L C -0.480 176.411 176.870 0.034 0.000 1.310 541 L CA 0.340 55.199 54.840 0.032 0.000 0.966 541 L CB -2.015 40.061 42.059 0.028 0.000 1.626 541 L HN 0.189 nan 8.230 nan 0.000 0.865 542 D N -0.606 119.819 120.400 0.042 0.000 2.411 542 D HA 0.455 5.095 4.640 0.000 0.000 0.251 542 D C -0.004 176.332 176.300 0.060 0.000 1.201 542 D CA -0.095 53.933 54.000 0.046 0.000 0.996 542 D CB 1.075 41.906 40.800 0.052 0.000 1.101 542 D HN 0.062 nan 8.370 nan 0.000 0.504 543 V N 2.622 122.574 119.914 0.064 0.000 2.338 543 V HA 0.174 4.294 4.120 0.000 0.000 0.255 543 V C 0.268 176.429 176.094 0.112 0.000 1.082 543 V CA -0.230 62.112 62.300 0.070 0.000 0.951 543 V CB -0.248 31.610 31.823 0.057 0.000 1.102 543 V HN 0.328 nan 8.190 nan 0.000 0.489 544 I N 8.046 128.673 120.570 0.095 0.000 2.379 544 I HA 0.243 4.413 4.170 0.000 0.000 0.290 544 I C -1.827 174.282 176.117 -0.014 0.000 1.063 544 I CA -1.694 59.645 61.300 0.065 0.000 1.351 544 I CB 1.179 39.200 38.000 0.035 0.000 1.410 544 I HN 0.401 nan 8.210 nan 0.000 0.505 545 P HA -0.021 nan 4.420 nan 0.000 0.266 545 P C -0.683 176.548 177.300 -0.115 0.000 1.195 545 P CA -0.095 62.956 63.100 -0.082 0.000 0.768 545 P CB 0.434 32.058 31.700 -0.127 0.000 0.838 546 D N 2.309 122.666 120.400 -0.072 0.000 2.608 546 D HA 0.135 4.775 4.640 0.000 0.000 0.224 546 D C 1.151 177.373 176.300 -0.130 0.000 1.123 546 D CA 0.128 54.089 54.000 -0.064 0.000 1.030 546 D CB 0.237 41.027 40.800 -0.017 0.000 1.093 546 D HN 0.318 nan 8.370 nan 0.000 0.497 547 A N 0.544 123.191 122.820 -0.288 0.000 2.067 547 A HA -0.120 4.200 4.320 0.000 0.000 0.217 547 A C 0.890 178.169 177.584 -0.508 0.000 1.156 547 A CA 0.934 52.650 52.037 -0.536 0.000 0.683 547 A CB -0.022 18.403 19.000 -0.958 0.000 0.808 547 A HN 0.381 nan 8.150 nan 0.000 0.455 548 Y N -2.315 118.042 120.300 0.096 0.000 2.448 548 Y HA 0.370 4.920 4.550 0.000 0.000 0.257 548 Y C 0.068 176.127 175.900 0.265 0.000 1.089 548 Y CA -0.810 57.413 58.100 0.205 0.000 1.245 548 Y CB 0.669 39.304 38.460 0.292 0.000 1.282 548 Y HN -0.048 nan 8.280 nan 0.000 0.529 549 V N 1.886 121.961 119.914 0.268 0.000 2.656 549 V HA 0.460 4.580 4.120 0.000 0.000 0.307 549 V C -1.288 174.905 176.094 0.165 0.000 1.051 549 V CA -0.923 61.508 62.300 0.219 0.000 0.893 549 V CB 2.486 34.380 31.823 0.118 0.000 0.999 549 V HN -0.032 nan 8.190 nan 0.000 0.426 550 L N 4.555 125.890 121.223 0.187 0.000 2.356 550 L HA 0.546 4.886 4.340 0.000 0.000 0.277 550 L C -0.192 176.753 176.870 0.125 0.000 0.996 550 L CA 0.038 54.956 54.840 0.130 0.000 0.822 550 L CB 1.614 43.735 42.059 0.104 0.000 1.256 550 L HN 0.744 nan 8.230 nan 0.000 0.413 551 N N 5.386 124.125 118.700 0.066 0.000 2.472 551 N HA 0.314 5.054 4.740 0.000 0.000 0.277 551 N C -1.325 174.076 175.510 -0.182 0.000 1.081 551 N CA -0.424 52.556 53.050 -0.117 0.000 0.973 551 N CB 0.785 39.229 38.487 -0.072 0.000 1.105 551 N HN 0.697 nan 8.380 nan 0.000 0.470 552 L N 6.038 127.071 121.223 -0.317 0.000 2.335 552 L HA 0.336 4.676 4.340 0.000 0.000 0.268 552 L C -1.660 175.045 176.870 -0.276 0.000 1.037 552 L CA -1.746 52.884 54.840 -0.351 0.000 0.895 552 L CB 1.588 43.451 42.059 -0.327 0.000 1.266 552 L HN 0.437 nan 8.230 nan 0.000 0.439 553 P HA -0.169 nan 4.420 nan 0.000 0.216 553 P C 1.174 178.401 177.300 -0.122 0.000 1.153 553 P CA 1.409 64.430 63.100 -0.133 0.000 0.858 553 P CB 0.147 31.810 31.700 -0.061 0.000 0.789 554 T N -5.143 109.345 114.554 -0.111 0.000 3.176 554 T HA 0.553 4.903 4.350 0.000 0.000 0.263 554 T C 0.960 175.598 174.700 -0.104 0.000 1.021 554 T CA -0.031 62.016 62.100 -0.088 0.000 0.905 554 T CB -0.464 68.374 68.868 -0.049 0.000 1.057 554 T HN 0.321 nan 8.240 nan 0.000 0.558 555 G N 1.908 110.623 108.800 -0.141 0.000 2.569 555 G HA2 -0.100 3.860 3.960 0.000 0.000 0.259 555 G HA3 -0.100 3.860 3.960 0.000 0.000 0.259 555 G C -0.849 173.995 174.900 -0.092 0.000 1.263 555 G CA -0.333 44.694 45.100 -0.123 0.000 0.928 555 G HN 0.520 nan 8.290 nan 0.000 0.572 556 L N 1.525 122.722 121.223 -0.042 0.000 2.325 556 L HA 0.772 5.112 4.340 0.000 0.000 0.278 556 L C 1.109 177.976 176.870 -0.006 0.000 1.023 556 L CA 0.106 54.949 54.840 0.004 0.000 0.811 556 L CB 1.337 43.443 42.059 0.077 0.000 1.249 556 L HN 1.242 nan 8.230 nan 0.000 0.431 557 T N 0.186 114.752 114.554 0.020 0.000 2.908 557 T HA 0.698 5.048 4.350 0.000 0.000 0.290 557 T C -2.804 171.926 174.700 0.050 0.000 1.034 557 T CA -2.392 59.719 62.100 0.018 0.000 1.010 557 T CB 1.751 70.630 68.868 0.018 0.000 1.068 557 T HN 0.210 nan 8.240 nan 0.000 0.481 558 P HA 0.124 nan 4.420 nan 0.000 0.264 558 P C 0.406 177.748 177.300 0.070 0.000 1.179 558 P CA 0.309 63.456 63.100 0.077 0.000 0.763 558 P CB 0.194 31.933 31.700 0.066 0.000 0.806 559 R N -1.400 119.149 120.500 0.082 0.000 3.728 559 R HA -0.103 4.237 4.340 0.000 0.000 0.478 559 R C -0.146 176.205 176.300 0.085 0.000 0.932 559 R CA 0.846 56.990 56.100 0.074 0.000 1.317 559 R CB -3.302 27.030 30.300 0.054 0.000 1.987 559 R HN 0.451 nan 8.270 nan 0.000 0.509 560 T N 2.125 116.740 114.554 0.102 0.000 2.814 560 T HA 0.389 4.739 4.350 0.000 0.000 0.297 560 T C 0.265 175.044 174.700 0.132 0.000 0.956 560 T CA -0.254 61.916 62.100 0.117 0.000 1.123 560 T CB 0.897 69.835 68.868 0.117 0.000 0.902 560 T HN 0.095 nan 8.240 nan 0.000 0.528 561 L N 5.700 126.996 121.223 0.123 0.000 2.287 561 L HA 0.548 4.888 4.340 0.000 0.000 0.287 561 L C -1.021 175.926 176.870 0.129 0.000 1.022 561 L CA -0.385 54.524 54.840 0.116 0.000 0.814 561 L CB 0.619 42.731 42.059 0.088 0.000 1.217 561 L HN 0.561 nan 8.230 nan 0.000 0.420 562 L N 4.842 126.138 121.223 0.121 0.000 2.295 562 L HA 0.579 4.919 4.340 0.000 0.000 0.285 562 L C -0.221 176.705 176.870 0.093 0.000 1.035 562 L CA -0.358 54.552 54.840 0.117 0.000 0.806 562 L CB 1.622 43.737 42.059 0.093 0.000 1.214 562 L HN 0.579 nan 8.230 nan 0.000 0.426 563 T N 2.622 117.235 114.554 0.098 0.000 2.847 563 T HA 0.450 4.800 4.350 0.000 0.000 0.291 563 T C -0.451 174.311 174.700 0.103 0.000 0.998 563 T CA -0.386 61.772 62.100 0.097 0.000 0.967 563 T CB 1.730 70.655 68.868 0.096 0.000 0.954 563 T HN 0.159 nan 8.240 nan 0.000 0.441 564 V N 4.506 124.494 119.914 0.123 0.000 2.378 564 V HA 0.600 4.721 4.120 0.000 0.000 0.288 564 V C 0.421 176.605 176.094 0.150 0.000 1.016 564 V CA -0.763 61.618 62.300 0.136 0.000 0.840 564 V CB 1.569 33.495 31.823 0.170 0.000 0.994 564 V HN 1.057 nan 8.190 nan 0.000 0.431 565 T N 1.660 116.229 114.554 0.024 0.000 2.855 565 T HA 0.933 5.284 4.350 0.000 0.000 0.281 565 T C -0.042 174.400 174.700 -0.430 0.000 1.007 565 T CA -0.313 61.677 62.100 -0.183 0.000 1.009 565 T CB 2.051 70.865 68.868 -0.089 0.000 0.983 565 T HN 1.087 nan 8.240 nan 0.000 0.455 566 G N 0.515 108.703 108.800 -1.020 0.000 2.576 566 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 566 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 566 G C -1.393 172.913 174.900 -0.989 0.000 1.442 566 G CA -0.863 43.691 45.100 -0.911 0.000 0.792 566 G HN 0.811 nan 8.290 nan 0.000 0.491 567 T N 2.647 116.941 114.554 -0.433 0.000 2.847 567 T HA 0.597 4.947 4.350 0.000 0.000 0.291 567 T C -2.793 171.880 174.700 -0.045 0.000 0.998 567 T CA -0.902 61.089 62.100 -0.183 0.000 0.967 567 T CB 2.154 70.963 68.868 -0.098 0.000 0.954 567 T HN 0.339 nan 8.240 nan 0.000 0.441 568 P HA 0.164 nan 4.420 nan 0.000 0.268 568 P C 0.523 177.800 177.300 -0.038 0.000 1.204 568 P CA -0.288 62.807 63.100 -0.008 0.000 0.768 568 P CB 0.105 31.764 31.700 -0.069 0.000 0.842 569 T N 1.050 115.588 114.554 -0.025 0.000 2.766 569 T HA 0.159 4.509 4.350 0.000 0.000 0.295 569 T C -1.718 172.953 174.700 -0.049 0.000 1.024 569 T CA -1.402 60.704 62.100 0.010 0.000 1.018 569 T CB -0.487 68.447 68.868 0.110 0.000 1.002 569 T HN 0.191 nan 8.240 nan 0.000 0.532 570 P HA 0.067 nan 4.420 nan 0.000 0.219 570 P C 0.797 178.069 177.300 -0.046 0.000 1.146 570 P CA 0.934 64.015 63.100 -0.031 0.000 0.808 570 P CB 0.020 31.711 31.700 -0.015 0.000 0.779 571 L N -2.172 119.020 121.223 -0.052 0.000 3.066 571 L HA 0.356 4.696 4.340 0.000 0.000 0.265 571 L C 0.534 177.370 176.870 -0.058 0.000 1.232 571 L CA -0.805 54.008 54.840 -0.045 0.000 1.031 571 L CB -0.186 41.852 42.059 -0.034 0.000 1.379 571 L HN -0.158 nan 8.230 nan 0.000 0.563 572 A N 0.495 123.239 122.820 -0.128 0.000 2.567 572 A HA 0.003 4.323 4.320 0.000 0.000 0.240 572 A C 1.065 178.685 177.584 0.060 0.000 1.053 572 A CA 0.409 52.387 52.037 -0.099 0.000 0.755 572 A CB 0.247 18.995 19.000 -0.420 0.000 0.978 572 A HN 0.525 nan 8.150 nan 0.000 0.507 573 E N 1.008 121.485 120.200 0.462 0.000 2.201 573 E HA 0.268 4.618 4.350 0.000 0.000 0.193 573 E C -0.107 176.783 176.600 0.483 0.000 0.957 573 E CA 0.823 57.493 56.400 0.449 0.000 0.858 573 E CB 0.296 30.312 29.700 0.528 0.000 0.816 573 E HN 0.826 nan 8.360 nan 0.000 0.475 574 F N -0.209 119.808 119.950 0.112 0.000 2.741 574 F HA 0.550 5.077 4.527 0.000 0.000 0.311 574 F C -1.720 174.054 175.800 -0.043 0.000 1.149 574 F CA -1.699 56.291 58.000 -0.017 0.000 0.930 574 F CB 1.065 39.959 39.000 -0.176 0.000 1.312 574 F HN -0.144 nan 8.300 nan 0.000 0.450 575 F N 0.705 120.433 119.950 -0.370 0.000 2.645 575 F HA 0.888 5.415 4.527 0.000 0.000 0.310 575 F C -2.120 173.458 175.800 -0.371 0.000 1.102 575 F CA -1.583 56.054 58.000 -0.604 0.000 0.952 575 F CB 1.635 40.364 39.000 -0.451 0.000 1.326 575 F HN 0.564 nan 8.300 nan 0.000 0.456 576 I N 2.398 122.727 120.570 -0.402 0.000 2.608 576 I HA 0.610 4.780 4.170 0.000 0.000 0.295 576 I C -1.278 174.667 176.117 -0.287 0.000 1.049 576 I CA -1.272 59.725 61.300 -0.506 0.000 1.063 576 I CB 2.373 39.937 38.000 -0.726 0.000 1.248 576 I HN 0.544 nan 8.210 nan 0.000 0.424 577 V N 5.232 125.103 119.914 -0.072 0.000 2.444 577 V HA 0.476 4.596 4.120 0.000 0.000 0.294 577 V C -0.659 175.493 176.094 0.096 0.000 1.022 577 V CA -0.718 61.630 62.300 0.080 0.000 0.850 577 V CB 1.747 33.674 31.823 0.174 0.000 0.992 577 V HN 0.619 nan 8.190 nan 0.000 0.426 578 N N 3.819 122.628 118.700 0.181 0.000 2.321 578 N HA 0.668 5.408 4.740 0.000 0.000 0.299 578 N C -1.237 174.394 175.510 0.203 0.000 1.048 578 N CA -0.519 52.677 53.050 0.243 0.000 0.836 578 N CB 2.367 41.080 38.487 0.376 0.000 1.269 578 N HN 0.388 nan 8.380 nan 0.000 0.486 579 L N 1.945 123.244 121.223 0.127 0.000 2.280 579 L HA 0.535 4.875 4.340 0.000 0.000 0.287 579 L C -0.120 176.849 176.870 0.166 0.000 1.023 579 L CA -0.837 54.075 54.840 0.120 0.000 0.819 579 L CB 1.220 43.275 42.059 -0.007 0.000 1.212 579 L HN 0.344 nan 8.230 nan 0.000 0.420 580 V N -0.242 119.810 119.914 0.230 0.000 3.040 580 V HA 0.487 4.607 4.120 0.000 0.000 0.312 580 V C 0.434 176.747 176.094 0.365 0.000 1.115 580 V CA -0.696 61.736 62.300 0.220 0.000 0.998 580 V CB 1.750 33.695 31.823 0.203 0.000 1.042 580 V HN 0.517 nan 8.190 nan 0.000 0.433 581 Y N 1.699 122.065 120.300 0.110 0.000 2.263 581 Y HA 0.149 4.699 4.550 0.000 0.000 0.292 581 Y C 1.002 177.018 175.900 0.194 0.000 1.130 581 Y CA 0.953 59.114 58.100 0.102 0.000 1.179 581 Y CB -0.261 38.221 38.460 0.038 0.000 0.998 581 Y HN 1.050 nan 8.280 nan 0.000 0.532 582 D N -1.886 118.715 120.400 0.336 0.000 2.661 582 D HA 0.380 5.020 4.640 0.000 0.000 0.228 582 D C -1.600 174.720 176.300 0.035 0.000 1.183 582 D CA -0.755 53.392 54.000 0.244 0.000 0.844 582 D CB 1.529 42.414 40.800 0.142 0.000 1.555 582 D HN -0.180 nan 8.370 nan 0.000 0.453 583 L N 2.249 123.287 121.223 -0.308 0.000 2.278 583 L HA 0.496 4.836 4.340 0.000 0.000 0.287 583 L C -1.026 175.767 176.870 -0.127 0.000 1.072 583 L CA 0.379 54.989 54.840 -0.385 0.000 0.819 583 L CB 0.067 41.572 42.059 -0.924 0.000 1.176 583 L HN 0.638 nan 8.230 nan 0.000 0.435 584 H N 3.089 122.071 119.070 -0.147 0.000 3.037 584 H HA 0.114 4.670 4.556 0.000 0.000 0.336 584 H C -0.465 174.785 175.328 -0.131 0.000 1.323 584 H CA -0.375 55.560 56.048 -0.187 0.000 1.159 584 H CB 1.227 30.825 29.762 -0.274 0.000 1.882 584 H HN 0.614 nan 8.280 nan 0.000 0.535 585 Y N 1.084 121.278 120.300 -0.178 0.000 2.571 585 Y HA 0.175 4.725 4.550 0.000 0.000 0.294 585 Y C 0.160 176.071 175.900 0.019 0.000 1.141 585 Y CA 0.640 58.666 58.100 -0.123 0.000 1.308 585 Y CB 0.243 38.554 38.460 -0.249 0.000 1.002 585 Y HN 0.329 nan 8.280 nan 0.000 0.551 586 D N 0.259 120.693 120.400 0.057 0.000 3.060 586 D HA 0.108 4.748 4.640 0.000 0.000 0.326 586 D C -0.892 175.319 176.300 -0.148 0.000 1.253 586 D CA -0.219 53.783 54.000 0.003 0.000 0.737 586 D CB 0.198 40.999 40.800 0.003 0.000 1.260 586 D HN 0.112 nan 8.370 nan 0.000 0.542 587 S N 0.653 116.301 115.700 -0.088 0.000 2.549 587 S HA 0.052 4.522 4.470 0.000 0.000 0.286 587 S C 1.444 175.885 174.600 -0.265 0.000 1.314 587 S CA -0.064 58.029 58.200 -0.179 0.000 1.062 587 S CB 0.651 63.822 63.200 -0.048 0.000 0.865 587 S HN 0.177 nan 8.310 nan 0.000 0.498 588 K N 2.887 123.110 120.400 -0.294 0.000 2.305 588 K HA 0.134 4.454 4.320 0.000 0.000 0.199 588 K C -0.131 176.247 176.600 -0.371 0.000 1.047 588 K CA 0.522 56.619 56.287 -0.317 0.000 0.976 588 K CB -0.158 32.193 32.500 -0.250 0.000 0.765 588 K HN 0.521 nan 8.250 nan 0.000 0.474 589 N N 1.015 119.497 118.700 -0.363 0.000 2.626 589 N HA 0.153 4.893 4.740 0.000 0.000 0.249 589 N C -1.307 173.923 175.510 -0.466 0.000 1.021 589 N CA -0.172 52.561 53.050 -0.528 0.000 0.886 589 N CB 2.160 40.152 38.487 -0.824 0.000 1.149 589 N HN -0.274 nan 8.380 nan 0.000 0.517 590 V N 1.819 121.501 119.914 -0.387 0.000 2.313 590 V HA 0.326 4.446 4.120 0.000 0.000 0.278 590 V C 1.266 177.317 176.094 -0.072 0.000 1.017 590 V CA -0.508 61.682 62.300 -0.182 0.000 0.823 590 V CB 1.064 32.786 31.823 -0.169 0.000 1.010 590 V HN 0.656 nan 8.190 nan 0.000 0.443 591 A N 4.969 127.803 122.820 0.024 0.000 1.968 591 A HA 0.204 4.524 4.320 0.000 0.000 0.217 591 A C 0.568 178.341 177.584 0.314 0.000 1.169 591 A CA 1.288 53.455 52.037 0.217 0.000 0.638 591 A CB 0.042 19.243 19.000 0.336 0.000 0.812 591 A HN 0.691 nan 8.150 nan 0.000 0.446 592 L N -1.505 119.780 121.223 0.103 0.000 2.562 592 L HA 0.505 4.845 4.340 0.000 0.000 0.266 592 L C -1.412 175.485 176.870 0.045 0.000 0.949 592 L CA -0.563 54.232 54.840 -0.076 0.000 0.879 592 L CB 1.837 43.653 42.059 -0.406 0.000 1.278 592 L HN 0.301 nan 8.230 nan 0.000 0.404 593 H N 4.732 123.783 119.070 -0.031 0.000 2.638 593 H HA 0.488 5.045 4.556 0.000 0.000 0.303 593 H C -1.901 173.400 175.328 -0.044 0.000 1.034 593 H CA -0.406 55.678 56.048 0.060 0.000 1.225 593 H CB 0.869 30.782 29.762 0.253 0.000 1.394 593 H HN 0.522 nan 8.280 nan 0.000 0.477 594 F N 5.980 125.670 119.950 -0.433 0.000 2.361 594 F HA 0.362 4.889 4.527 0.000 0.000 0.364 594 F C -1.010 174.431 175.800 -0.598 0.000 1.117 594 F CA -0.716 57.014 58.000 -0.450 0.000 1.071 594 F CB 0.563 39.379 39.000 -0.308 0.000 1.188 594 F HN 0.505 nan 8.300 nan 0.000 0.464 595 N N 5.811 123.903 118.700 -1.012 0.000 2.479 595 N HA 0.368 5.108 4.740 0.000 0.000 0.261 595 N C -1.846 173.135 175.510 -0.882 0.000 0.979 595 N CA -0.249 52.286 53.050 -0.858 0.000 0.930 595 N CB 1.810 39.887 38.487 -0.682 0.000 1.172 595 N HN 0.360 nan 8.380 nan 0.000 0.499 596 V N 2.042 121.377 119.914 -0.964 0.000 2.357 596 V HA 0.638 4.758 4.120 0.000 0.000 0.284 596 V C 0.748 176.476 176.094 -0.611 0.000 1.018 596 V CA -0.880 60.834 62.300 -0.976 0.000 0.841 596 V CB 1.310 32.147 31.823 -1.644 0.000 0.991 596 V HN 0.676 nan 8.190 nan 0.000 0.437 597 G N 3.750 112.170 108.800 -0.633 0.000 2.417 597 G HA2 0.645 4.605 3.960 0.000 0.000 0.320 597 G HA3 0.645 4.605 3.960 0.000 0.000 0.320 597 G C -0.983 173.613 174.900 -0.507 0.000 1.204 597 G CA -0.386 44.374 45.100 -0.566 0.000 0.923 597 G HN 0.400 nan 8.290 nan 0.000 0.466 598 F N 1.525 121.403 119.950 -0.120 0.000 2.427 598 F HA 0.338 4.865 4.527 0.000 0.000 0.352 598 F C 1.757 177.487 175.800 -0.118 0.000 1.100 598 F CA -0.147 57.797 58.000 -0.093 0.000 1.191 598 F CB 2.131 41.176 39.000 0.076 0.000 1.128 598 F HN 0.524 nan 8.300 nan 0.000 0.533 599 T N -2.689 111.842 114.554 -0.038 0.000 2.985 599 T HA 0.296 4.646 4.350 0.000 0.000 0.254 599 T C 0.339 175.051 174.700 0.019 0.000 1.021 599 T CA 0.454 62.557 62.100 0.006 0.000 0.957 599 T CB -0.100 68.754 68.868 -0.024 0.000 1.047 599 T HN 0.548 nan 8.240 nan 0.000 0.511 600 S N -0.075 115.642 115.700 0.027 0.000 2.757 600 S HA 0.445 4.915 4.470 0.000 0.000 0.285 600 S C -0.526 174.164 174.600 0.150 0.000 1.196 600 S CA -0.556 57.679 58.200 0.059 0.000 0.856 600 S CB 0.907 64.115 63.200 0.014 0.000 1.212 600 S HN -0.120 nan 8.310 nan 0.000 0.516 601 D N 1.256 121.737 120.400 0.134 0.000 2.144 601 D HA 0.071 4.711 4.640 0.000 0.000 0.199 601 D C 1.070 177.567 176.300 0.329 0.000 0.984 601 D CA 1.687 55.801 54.000 0.190 0.000 0.834 601 D CB -0.185 40.687 40.800 0.120 0.000 0.955 601 D HN 0.459 nan 8.370 nan 0.000 0.465 602 S N -1.009 114.836 115.700 0.241 0.000 2.780 602 S HA 0.174 4.644 4.470 0.000 0.000 0.248 602 S C 0.353 175.041 174.600 0.147 0.000 1.036 602 S CA -0.423 57.951 58.200 0.289 0.000 1.061 602 S CB 1.482 64.796 63.200 0.191 0.000 1.037 602 S HN -0.036 nan 8.310 nan 0.000 0.584 603 K N 0.879 121.158 120.400 -0.201 0.000 2.482 603 K HA 0.811 5.131 4.320 0.000 0.000 0.257 603 K C 0.087 175.926 176.600 -1.268 0.000 0.969 603 K CA -0.468 55.429 56.287 -0.650 0.000 0.842 603 K CB 2.152 34.492 32.500 -0.267 0.000 1.359 603 K HN 0.256 nan 8.250 nan 0.000 0.441 604 G N 0.601 108.512 108.800 -1.482 0.000 2.392 604 G HA2 0.263 4.223 3.960 0.000 0.000 0.260 604 G HA3 0.263 4.223 3.960 0.000 0.000 0.260 604 G C -1.959 172.666 174.900 -0.458 0.000 1.226 604 G CA -0.605 43.853 45.100 -1.071 0.000 0.913 604 G HN 0.771 nan 8.290 nan 0.000 0.483 605 H N -1.464 117.514 119.070 -0.153 0.000 2.806 605 H HA 0.828 5.384 4.556 0.000 0.000 0.367 605 H C -1.063 174.229 175.328 -0.061 0.000 1.136 605 H CA -1.121 54.899 56.048 -0.047 0.000 1.178 605 H CB 1.867 31.568 29.762 -0.102 0.000 1.718 605 H HN 0.560 nan 8.280 nan 0.000 0.540 606 I N 1.916 122.484 120.570 -0.004 0.000 2.533 606 I HA 0.699 4.870 4.170 0.000 0.000 0.290 606 I C -0.725 175.283 176.117 -0.183 0.000 1.056 606 I CA -0.985 60.166 61.300 -0.247 0.000 1.057 606 I CB 1.920 39.742 38.000 -0.297 0.000 1.240 606 I HN 0.904 nan 8.210 nan 0.000 0.423 607 A N 4.981 127.629 122.820 -0.286 0.000 2.435 607 A HA 0.818 5.139 4.320 0.000 0.000 0.304 607 A C -1.243 176.199 177.584 -0.236 0.000 1.064 607 A CA -0.417 51.512 52.037 -0.179 0.000 0.727 607 A CB 1.646 20.575 19.000 -0.119 0.000 1.284 607 A HN 0.749 nan 8.150 nan 0.000 0.415 608 C N 1.544 120.793 119.300 -0.085 0.000 2.456 608 C HA 0.902 5.363 4.460 0.000 0.000 0.325 608 C C 0.153 175.136 174.990 -0.013 0.000 1.217 608 C CA -0.466 58.469 59.018 -0.139 0.000 1.687 608 C CB 1.332 28.979 27.740 -0.156 0.000 2.270 608 C HN 0.954 nan 8.230 nan 0.000 0.499 609 N N 0.141 118.810 118.700 -0.053 0.000 2.934 609 N HA 0.808 5.548 4.740 0.000 0.000 0.253 609 N C -1.582 174.167 175.510 0.398 0.000 1.466 609 N CA -0.206 53.023 53.050 0.298 0.000 0.858 609 N CB 2.050 40.724 38.487 0.313 0.000 1.459 609 N HN 0.919 nan 8.380 nan 0.000 0.532 610 A N 0.544 123.720 122.820 0.594 0.000 2.539 610 A HA 0.762 5.082 4.320 0.000 0.000 0.296 610 A C -1.189 176.491 177.584 0.161 0.000 1.073 610 A CA -0.604 51.681 52.037 0.414 0.000 0.700 610 A CB 1.568 20.852 19.000 0.474 0.000 1.296 610 A HN 0.579 nan 8.150 nan 0.000 0.405 611 R N 1.555 121.863 120.500 -0.321 0.000 2.480 611 R HA 0.673 5.013 4.340 0.000 0.000 0.306 611 R C -1.431 174.619 176.300 -0.417 0.000 0.958 611 R CA -0.372 55.309 56.100 -0.697 0.000 0.861 611 R CB 1.137 30.482 30.300 -1.592 0.000 1.171 611 R HN 0.808 nan 8.270 nan 0.000 0.445 612 M N 3.859 123.286 119.600 -0.288 0.000 2.125 612 M HA 0.195 4.675 4.480 0.000 0.000 0.321 612 M C -0.020 176.164 176.300 -0.192 0.000 0.983 612 M CA -0.708 54.470 55.300 -0.204 0.000 0.934 612 M CB 1.715 34.258 32.600 -0.096 0.000 1.542 612 M HN 0.692 nan 8.290 nan 0.000 0.424 613 N N 2.525 121.107 118.700 -0.195 0.000 2.707 613 N HA -0.217 4.523 4.740 0.000 0.000 0.253 613 N C 0.680 176.087 175.510 -0.171 0.000 0.998 613 N CA 1.771 54.729 53.050 -0.154 0.000 0.751 613 N CB -0.647 37.787 38.487 -0.089 0.000 0.920 613 N HN 1.135 nan 8.380 nan 0.000 0.539 614 G N -2.786 105.863 108.800 -0.252 0.000 2.241 614 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 614 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 614 G C 0.205 174.954 174.900 -0.252 0.000 0.998 614 G CA 0.386 45.336 45.100 -0.251 0.000 0.621 614 G HN 0.661 nan 8.290 nan 0.000 0.519 615 T N 1.382 115.811 114.554 -0.208 0.000 2.733 615 T HA 0.457 4.807 4.350 0.000 0.000 0.294 615 T C 0.063 174.685 174.700 -0.130 0.000 0.956 615 T CA -0.314 61.718 62.100 -0.112 0.000 0.987 615 T CB 0.621 69.465 68.868 -0.039 0.000 0.920 615 T HN 0.305 nan 8.240 nan 0.000 0.470 616 W N 2.182 123.469 121.300 -0.023 0.000 2.181 616 W HA 0.454 5.114 4.660 0.000 0.000 0.335 616 W C 1.196 177.726 176.519 0.019 0.000 1.310 616 W CA -0.340 56.999 57.345 -0.009 0.000 1.226 616 W CB 0.497 29.942 29.460 -0.026 0.000 1.155 616 W HN 0.847 nan 8.180 nan 0.000 0.565 617 G N 0.845 109.855 108.800 0.350 0.000 2.532 617 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 617 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 617 G C -0.829 174.204 174.900 0.221 0.000 1.349 617 G CA -0.825 44.415 45.100 0.234 0.000 1.038 617 G HN 0.373 nan 8.290 nan 0.000 0.518 618 S N 0.234 116.029 115.700 0.159 0.000 2.523 618 S HA 0.217 4.687 4.470 0.000 0.000 0.275 618 S C 0.095 174.778 174.600 0.139 0.000 1.281 618 S CA -0.347 57.923 58.200 0.116 0.000 1.050 618 S CB 1.003 64.250 63.200 0.078 0.000 0.937 618 S HN 0.515 nan 8.310 nan 0.000 0.492 619 E N 1.881 122.134 120.200 0.088 0.000 2.442 619 E HA 0.015 4.366 4.350 0.000 0.000 0.262 619 E C -0.378 176.283 176.600 0.102 0.000 1.004 619 E CA 0.201 56.651 56.400 0.084 0.000 0.928 619 E CB 0.293 29.993 29.700 -0.000 0.000 0.937 619 E HN 0.339 nan 8.360 nan 0.000 0.446 620 I N 2.901 123.560 120.570 0.150 0.000 2.321 620 I HA 0.124 4.294 4.170 0.000 0.000 0.291 620 I C 0.460 176.627 176.117 0.082 0.000 0.998 620 I CA -0.413 60.970 61.300 0.137 0.000 1.227 620 I CB 0.921 39.058 38.000 0.228 0.000 1.368 620 I HN 0.336 nan 8.210 nan 0.000 0.466 621 T N 5.808 120.392 114.554 0.049 0.000 2.869 621 T HA 0.412 4.762 4.350 0.000 0.000 0.295 621 T C 0.337 175.062 174.700 0.041 0.000 0.987 621 T CA -0.260 61.855 62.100 0.024 0.000 1.109 621 T CB 1.448 70.322 68.868 0.011 0.000 0.932 621 T HN 0.278 nan 8.240 nan 0.000 0.518 622 V N 3.190 123.123 119.914 0.031 0.000 2.472 622 V HA 0.229 4.349 4.120 0.000 0.000 0.290 622 V C 0.986 177.109 176.094 0.047 0.000 1.037 622 V CA -0.283 62.045 62.300 0.046 0.000 0.908 622 V CB 1.789 33.642 31.823 0.050 0.000 0.985 622 V HN 0.997 nan 8.190 nan 0.000 0.454 623 S N 1.467 117.195 115.700 0.047 0.000 2.388 623 S HA 0.021 4.491 4.470 0.000 0.000 0.223 623 S C 0.609 175.247 174.600 0.063 0.000 1.034 623 S CA 0.345 58.574 58.200 0.047 0.000 0.963 623 S CB 0.039 63.259 63.200 0.034 0.000 0.827 623 S HN 0.837 nan 8.310 nan 0.000 0.481 624 D N 0.455 120.886 120.400 0.052 0.000 2.341 624 D HA 0.261 4.901 4.640 0.000 0.000 0.245 624 D C -1.150 175.198 176.300 0.080 0.000 1.106 624 D CA 0.126 54.156 54.000 0.051 0.000 0.905 624 D CB 0.797 41.598 40.800 0.003 0.000 1.202 624 D HN 0.131 nan 8.370 nan 0.000 0.426 625 F N 2.914 122.818 119.950 -0.075 0.000 2.552 625 F HA 0.247 4.774 4.527 0.000 0.000 0.369 625 F C -1.794 173.917 175.800 -0.147 0.000 1.112 625 F CA -1.764 56.177 58.000 -0.098 0.000 1.129 625 F CB 1.736 40.687 39.000 -0.080 0.000 1.360 625 F HN 0.093 nan 8.300 nan 0.000 0.473 626 P HA 0.124 nan 4.420 nan 0.000 0.257 626 P C -0.594 176.313 177.300 -0.654 0.000 1.325 626 P CA 0.351 63.127 63.100 -0.540 0.000 0.850 626 P CB -0.096 31.234 31.700 -0.618 0.000 1.324 627 F N 0.357 120.132 119.950 -0.291 0.000 2.440 627 F HA 0.625 5.152 4.527 0.000 0.000 0.328 627 F C 0.755 176.783 175.800 0.381 0.000 1.070 627 F CA -0.755 57.243 58.000 -0.003 0.000 1.011 627 F CB 1.300 40.220 39.000 -0.134 0.000 1.226 627 F HN -0.243 nan 8.300 nan 0.000 0.491 628 Q N 1.385 121.593 119.800 0.679 0.000 2.284 628 Q HA 0.382 4.723 4.340 0.000 0.000 0.269 628 Q C -1.198 175.052 176.000 0.418 0.000 1.026 628 Q CA -0.903 55.222 55.803 0.538 0.000 0.831 628 Q CB 1.636 30.565 28.738 0.318 0.000 1.322 628 Q HN 0.650 nan 8.270 nan 0.000 0.419 629 R N 1.403 122.062 120.500 0.265 0.000 2.585 629 R HA 0.206 4.546 4.340 0.000 0.000 0.275 629 R C 0.883 177.228 176.300 0.075 0.000 1.018 629 R CA 1.446 57.563 56.100 0.029 0.000 1.072 629 R CB 0.199 30.460 30.300 -0.065 0.000 0.953 629 R HN 1.036 nan 8.270 nan 0.000 0.419 630 G N 1.867 110.696 108.800 0.047 0.000 2.184 630 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 630 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 630 G C 0.123 175.065 174.900 0.070 0.000 0.975 630 G CA 0.476 45.605 45.100 0.048 0.000 0.642 630 G HN 0.540 nan 8.290 nan 0.000 0.536 631 K N 1.270 121.745 120.400 0.125 0.000 2.307 631 K HA 0.555 4.875 4.320 0.000 0.000 0.263 631 K C -2.605 174.084 176.600 0.148 0.000 0.973 631 K CA -2.325 54.043 56.287 0.136 0.000 0.846 631 K CB 1.859 34.467 32.500 0.180 0.000 1.100 631 K HN -0.016 nan 8.250 nan 0.000 0.438 632 P HA 0.060 nan 4.420 nan 0.000 0.269 632 P C -1.087 176.262 177.300 0.081 0.000 1.209 632 P CA -0.058 63.024 63.100 -0.030 0.000 0.776 632 P CB 0.240 31.902 31.700 -0.064 0.000 0.876 633 F N -1.356 118.648 119.950 0.089 0.000 2.593 633 F HA 0.772 5.299 4.527 0.000 0.000 0.320 633 F C -0.670 175.182 175.800 0.088 0.000 1.060 633 F CA -1.010 57.068 58.000 0.129 0.000 0.940 633 F CB 0.886 40.074 39.000 0.314 0.000 1.268 633 F HN -0.005 nan 8.300 nan 0.000 0.475 634 T N 3.928 118.693 114.554 0.351 0.000 2.864 634 T HA 0.469 4.819 4.350 0.000 0.000 0.310 634 T C -1.116 173.783 174.700 0.332 0.000 1.040 634 T CA -0.288 61.969 62.100 0.262 0.000 0.977 634 T CB 0.897 69.838 68.868 0.122 0.000 0.976 634 T HN 0.737 nan 8.240 nan 0.000 0.459 635 L N 4.127 125.604 121.223 0.424 0.000 2.276 635 L HA 0.512 4.852 4.340 0.000 0.000 0.286 635 L C -0.338 176.600 176.870 0.114 0.000 1.061 635 L CA 0.172 55.155 54.840 0.239 0.000 0.807 635 L CB 0.871 43.083 42.059 0.255 0.000 1.177 635 L HN 0.571 nan 8.230 nan 0.000 0.429 636 Q N 5.369 125.195 119.800 0.042 0.000 2.365 636 Q HA 0.636 4.976 4.340 0.000 0.000 0.269 636 Q C -1.341 174.655 176.000 -0.007 0.000 1.061 636 Q CA -0.533 55.290 55.803 0.034 0.000 0.816 636 Q CB 2.779 31.546 28.738 0.049 0.000 1.325 636 Q HN 0.632 nan 8.270 nan 0.000 0.446 637 I N 3.015 123.595 120.570 0.016 0.000 2.439 637 I HA 0.281 4.451 4.170 0.000 0.000 0.285 637 I C -1.238 174.953 176.117 0.124 0.000 1.021 637 I CA -0.892 60.425 61.300 0.029 0.000 1.091 637 I CB 1.457 39.423 38.000 -0.058 0.000 1.242 637 I HN 0.320 nan 8.210 nan 0.000 0.439 638 L N 6.393 127.715 121.223 0.166 0.000 2.272 638 L HA 0.475 4.815 4.340 0.000 0.000 0.289 638 L C 0.058 177.098 176.870 0.283 0.000 1.032 638 L CA 0.289 55.239 54.840 0.183 0.000 0.810 638 L CB 1.536 43.667 42.059 0.121 0.000 1.205 638 L HN 0.502 nan 8.230 nan 0.000 0.422 639 T N 5.673 120.399 114.554 0.286 0.000 2.738 639 T HA 0.382 4.732 4.350 0.000 0.000 0.293 639 T C 0.544 175.349 174.700 0.174 0.000 0.913 639 T CA -0.170 62.105 62.100 0.292 0.000 1.103 639 T CB 0.070 69.088 68.868 0.250 0.000 0.880 639 T HN 0.594 nan 8.240 nan 0.000 0.526 640 R N 1.588 122.159 120.500 0.118 0.000 2.603 640 R HA 0.364 4.704 4.340 0.000 0.000 0.225 640 R C 1.431 177.765 176.300 0.057 0.000 1.300 640 R CA -0.941 55.182 56.100 0.039 0.000 1.075 640 R CB 0.483 30.759 30.300 -0.040 0.000 1.663 640 R HN 0.417 nan 8.270 nan 0.000 0.546 641 E N 0.165 120.366 120.200 0.002 0.000 2.112 641 E HA -0.055 4.295 4.350 0.000 0.000 0.190 641 E C 1.044 177.663 176.600 0.032 0.000 0.979 641 E CA 1.394 57.819 56.400 0.040 0.000 0.814 641 E CB 0.244 29.949 29.700 0.009 0.000 0.762 641 E HN 0.595 nan 8.360 nan 0.000 0.460 642 A N 1.001 123.687 122.820 -0.222 0.000 2.508 642 A HA 0.111 4.431 4.320 0.000 0.000 0.250 642 A C -0.112 176.828 177.584 -1.073 0.000 1.208 642 A CA 0.121 51.916 52.037 -0.404 0.000 0.960 642 A CB 0.429 19.303 19.000 -0.211 0.000 1.099 642 A HN 0.218 nan 8.150 nan 0.000 0.542 643 D N -1.959 117.646 120.400 -1.325 0.000 2.671 643 D HA 0.405 5.045 4.640 0.000 0.000 0.273 643 D C -1.266 174.613 176.300 -0.703 0.000 1.264 643 D CA -0.599 52.707 54.000 -1.156 0.000 0.788 643 D CB 0.087 40.625 40.800 -0.437 0.000 1.324 643 D HN -0.137 nan 8.370 nan 0.000 0.424 644 F N 0.297 120.225 119.950 -0.037 0.000 2.404 644 F HA 0.399 4.927 4.527 0.000 0.000 0.339 644 F C 1.071 176.918 175.800 0.079 0.000 1.105 644 F CA -0.453 57.636 58.000 0.149 0.000 1.087 644 F CB 1.517 40.672 39.000 0.257 0.000 1.143 644 F HN 0.165 nan 8.300 nan 0.000 0.491 645 Q N 2.216 122.159 119.800 0.239 0.000 2.256 645 Q HA 0.615 4.955 4.340 0.000 0.000 0.257 645 Q C -1.485 174.580 176.000 0.108 0.000 0.936 645 Q CA -0.683 55.206 55.803 0.143 0.000 0.903 645 Q CB 1.929 30.716 28.738 0.083 0.000 1.263 645 Q HN 0.547 nan 8.270 nan 0.000 0.440 646 V N 5.099 125.043 119.914 0.050 0.000 2.459 646 V HA 0.479 4.599 4.120 0.000 0.000 0.295 646 V C -0.671 175.396 176.094 -0.044 0.000 1.029 646 V CA -0.647 61.622 62.300 -0.051 0.000 0.874 646 V CB 1.440 33.172 31.823 -0.152 0.000 0.985 646 V HN 0.650 nan 8.190 nan 0.000 0.438 647 L N 5.019 126.209 121.223 -0.054 0.000 2.370 647 L HA 0.771 5.111 4.340 0.000 0.000 0.266 647 L C -0.604 176.237 176.870 -0.048 0.000 1.002 647 L CA -0.576 54.242 54.840 -0.036 0.000 0.818 647 L CB 2.304 44.361 42.059 -0.003 0.000 1.325 647 L HN 0.365 nan 8.230 nan 0.000 0.418 648 V N 0.923 120.796 119.914 -0.069 0.000 2.483 648 V HA 0.376 4.496 4.120 0.000 0.000 0.297 648 V C -0.831 175.238 176.094 -0.042 0.000 1.027 648 V CA -0.741 61.515 62.300 -0.075 0.000 0.855 648 V CB 1.574 33.222 31.823 -0.292 0.000 0.995 648 V HN 0.841 nan 8.190 nan 0.000 0.424 649 D N 3.773 124.191 120.400 0.030 0.000 2.751 649 D HA -0.215 4.425 4.640 0.000 0.000 0.233 649 D C 0.891 177.200 176.300 0.015 0.000 1.149 649 D CA 1.237 55.258 54.000 0.034 0.000 0.682 649 D CB -0.821 39.996 40.800 0.028 0.000 1.068 649 D HN 1.008 nan 8.370 nan 0.000 0.429 650 K N -2.701 117.709 120.400 0.016 0.000 3.547 650 K HA -0.312 4.008 4.320 0.000 0.000 0.309 650 K C 0.533 177.133 176.600 0.001 0.000 1.324 650 K CA 1.455 57.749 56.287 0.012 0.000 0.988 650 K CB -1.094 31.416 32.500 0.016 0.000 1.261 650 K HN 0.536 nan 8.250 nan 0.000 0.444 651 Q N 1.325 121.117 119.800 -0.013 0.000 2.278 651 Q HA 0.277 4.617 4.340 0.000 0.000 0.257 651 Q C -2.636 173.348 176.000 -0.026 0.000 0.928 651 Q CA -2.437 53.353 55.803 -0.021 0.000 0.932 651 Q CB 1.301 30.019 28.738 -0.033 0.000 1.221 651 Q HN -0.176 nan 8.270 nan 0.000 0.434 652 P HA -0.091 nan 4.420 nan 0.000 0.264 652 P C -0.646 176.644 177.300 -0.017 0.000 1.193 652 P CA 0.133 63.228 63.100 -0.008 0.000 0.763 652 P CB 0.776 32.478 31.700 0.003 0.000 0.810 653 L N 3.092 124.305 121.223 -0.015 0.000 2.519 653 L HA 0.414 4.754 4.340 0.000 0.000 0.194 653 L C 0.558 177.448 176.870 0.033 0.000 1.072 653 L CA 1.647 56.481 54.840 -0.011 0.000 0.845 653 L CB 0.024 42.065 42.059 -0.031 0.000 1.138 653 L HN 0.422 nan 8.230 nan 0.000 0.487 654 T N -0.901 113.684 114.554 0.053 0.000 2.718 654 T HA 0.480 4.830 4.350 0.000 0.000 0.306 654 T C -2.264 172.503 174.700 0.112 0.000 1.485 654 T CA -0.618 61.538 62.100 0.093 0.000 0.997 654 T CB 1.030 69.982 68.868 0.141 0.000 1.504 654 T HN 0.396 nan 8.240 nan 0.000 0.497 655 Q N 1.791 121.679 119.800 0.146 0.000 2.397 655 Q HA 0.674 5.014 4.340 0.000 0.000 0.275 655 Q C -1.985 174.182 176.000 0.278 0.000 1.090 655 Q CA -0.876 55.028 55.803 0.169 0.000 0.809 655 Q CB 2.205 30.992 28.738 0.082 0.000 1.362 655 Q HN 0.616 nan 8.270 nan 0.000 0.431 656 F N 2.049 122.073 119.950 0.122 0.000 2.671 656 F HA 0.259 4.786 4.527 0.000 0.000 0.332 656 F C -0.814 175.045 175.800 0.099 0.000 1.189 656 F CA -0.508 57.591 58.000 0.165 0.000 0.988 656 F CB 1.708 40.878 39.000 0.283 0.000 1.258 656 F HN 0.412 nan 8.300 nan 0.000 0.471 657 Q N 3.916 123.498 119.800 -0.362 0.000 2.386 657 Q HA 0.022 4.362 4.340 0.000 0.000 0.282 657 Q C -0.910 174.917 176.000 -0.288 0.000 1.050 657 Q CA 0.324 55.904 55.803 -0.372 0.000 0.918 657 Q CB 0.251 28.806 28.738 -0.306 0.000 1.266 657 Q HN 0.481 nan 8.270 nan 0.000 0.423 658 Y N 1.688 121.888 120.300 -0.166 0.000 2.544 658 Y HA -0.010 4.540 4.550 0.000 0.000 0.330 658 Y C 1.314 177.183 175.900 -0.052 0.000 1.136 658 Y CA 0.049 58.097 58.100 -0.087 0.000 1.417 658 Y CB 0.181 38.564 38.460 -0.129 0.000 1.229 658 Y HN 0.506 nan 8.280 nan 0.000 0.532 659 R N 1.535 122.161 120.500 0.210 0.000 2.072 659 R HA 0.263 4.603 4.340 0.000 0.000 0.214 659 R C -0.121 176.252 176.300 0.122 0.000 1.168 659 R CA 0.272 56.449 56.100 0.127 0.000 1.020 659 R CB -0.230 30.164 30.300 0.156 0.000 0.914 659 R HN 0.548 nan 8.270 nan 0.000 0.449 660 L N 2.206 123.517 121.223 0.148 0.000 2.319 660 L HA 0.197 4.537 4.340 0.000 0.000 0.280 660 L C 0.724 177.651 176.870 0.094 0.000 1.099 660 L CA -0.182 54.727 54.840 0.115 0.000 0.828 660 L CB 0.934 43.037 42.059 0.073 0.000 1.150 660 L HN 0.015 nan 8.230 nan 0.000 0.442 661 K N 1.902 122.348 120.400 0.077 0.000 2.374 661 K HA 0.123 4.443 4.320 0.000 0.000 0.196 661 K C 0.004 176.580 176.600 -0.041 0.000 1.023 661 K CA 0.291 56.577 56.287 -0.002 0.000 1.103 661 K CB 0.432 32.949 32.500 0.029 0.000 0.848 661 K HN 0.569 nan 8.250 nan 0.000 0.528 662 E N 1.959 122.175 120.200 0.028 0.000 2.127 662 E HA 0.146 4.497 4.350 0.000 0.000 0.262 662 E C 0.766 177.306 176.600 -0.100 0.000 1.144 662 E CA -0.152 56.213 56.400 -0.059 0.000 1.144 662 E CB 0.112 29.740 29.700 -0.120 0.000 1.297 662 E HN 0.044 nan 8.360 nan 0.000 0.469 663 L N 1.486 122.631 121.223 -0.130 0.000 2.127 663 L HA -0.215 4.125 4.340 0.000 0.000 0.211 663 L C 2.143 178.959 176.870 -0.090 0.000 1.089 663 L CA 1.203 55.968 54.840 -0.125 0.000 0.757 663 L CB -0.569 41.370 42.059 -0.200 0.000 0.899 663 L HN 0.475 nan 8.230 nan 0.000 0.434 664 D N -0.784 119.548 120.400 -0.114 0.000 2.350 664 D HA -0.193 4.448 4.640 0.000 0.000 0.216 664 D C 1.582 177.783 176.300 -0.166 0.000 0.968 664 D CA 0.697 54.628 54.000 -0.115 0.000 0.894 664 D CB -0.069 40.670 40.800 -0.101 0.000 0.909 664 D HN 0.386 nan 8.370 nan 0.000 0.520 665 Q N 0.186 119.830 119.800 -0.259 0.000 2.319 665 Q HA 0.245 4.585 4.340 0.000 0.000 0.202 665 Q C 0.733 176.536 176.000 -0.329 0.000 0.896 665 Q CA -0.137 55.409 55.803 -0.429 0.000 0.942 665 Q CB 0.811 29.053 28.738 -0.827 0.000 1.083 665 Q HN 0.452 nan 8.270 nan 0.000 0.510 666 I N 2.226 122.749 120.570 -0.078 0.000 2.349 666 I HA -0.011 4.159 4.170 0.000 0.000 0.302 666 I C 1.126 177.248 176.117 0.008 0.000 1.180 666 I CA 0.147 61.525 61.300 0.130 0.000 1.405 666 I CB 0.277 38.390 38.000 0.188 0.000 1.474 666 I HN -0.295 nan 8.210 nan 0.000 0.632 667 K N 4.611 124.998 120.400 -0.022 0.000 2.374 667 K HA 0.187 4.507 4.320 0.000 0.000 0.196 667 K C -0.670 175.597 176.600 -0.556 0.000 1.023 667 K CA 0.324 56.435 56.287 -0.293 0.000 1.103 667 K CB 0.383 32.674 32.500 -0.350 0.000 0.848 667 K HN 0.362 nan 8.250 nan 0.000 0.528 668 Y N -0.741 119.599 120.300 0.067 0.000 2.504 668 Y HA 0.290 4.840 4.550 0.000 0.000 0.344 668 Y C -0.351 175.616 175.900 0.112 0.000 1.023 668 Y CA -1.174 56.974 58.100 0.080 0.000 1.020 668 Y CB 1.872 40.387 38.460 0.092 0.000 1.282 668 Y HN -0.410 nan 8.280 nan 0.000 0.454 669 V N 2.551 122.630 119.914 0.275 0.000 2.435 669 V HA 0.347 4.467 4.120 0.000 0.000 0.290 669 V C -0.750 175.561 176.094 0.362 0.000 1.030 669 V CA -0.694 61.760 62.300 0.256 0.000 0.881 669 V CB 1.342 33.269 31.823 0.172 0.000 0.983 669 V HN 0.852 nan 8.190 nan 0.000 0.445 670 H N 5.439 124.670 119.070 0.268 0.000 2.727 670 H HA 0.595 5.151 4.556 0.000 0.000 0.330 670 H C -0.898 174.651 175.328 0.368 0.000 0.986 670 H CA -0.748 55.503 56.048 0.339 0.000 1.251 670 H CB 1.485 31.471 29.762 0.373 0.000 1.493 670 H HN 0.682 nan 8.280 nan 0.000 0.515 671 M N 7.128 126.997 119.600 0.449 0.000 2.294 671 M HA 0.379 4.859 4.480 0.000 0.000 0.335 671 M C -1.744 174.713 176.300 0.262 0.000 1.079 671 M CA -0.740 54.706 55.300 0.243 0.000 0.982 671 M CB 0.730 33.484 32.600 0.257 0.000 1.651 671 M HN 0.562 nan 8.290 nan 0.000 0.437 672 F N 2.314 122.237 119.950 -0.046 0.000 2.685 672 F HA 0.993 5.520 4.527 0.000 0.000 0.315 672 F C -0.239 175.400 175.800 -0.269 0.000 1.126 672 F CA -0.019 57.840 58.000 -0.235 0.000 0.950 672 F CB 0.761 39.579 39.000 -0.302 0.000 1.360 672 F HN 0.874 nan 8.300 nan 0.000 0.469 673 G N 0.317 108.903 108.800 -0.356 0.000 2.337 673 G HA2 -0.043 3.917 3.960 0.000 0.000 0.197 673 G HA3 -0.043 3.917 3.960 0.000 0.000 0.197 673 G C -1.507 172.799 174.900 -0.990 0.000 1.238 673 G CA -0.620 43.844 45.100 -1.060 0.000 1.119 673 G HN 1.174 nan 8.290 nan 0.000 0.514 674 H N 0.636 119.158 119.070 -0.913 0.000 2.680 674 H HA 0.442 4.998 4.556 0.000 0.000 0.224 674 H C 0.351 175.450 175.328 -0.382 0.000 1.866 674 H CA 0.045 55.603 56.048 -0.817 0.000 1.302 674 H CB -0.042 29.440 29.762 -0.468 0.000 1.709 674 H HN 0.693 nan 8.280 nan 0.000 0.537 675 V N -0.587 119.213 119.914 -0.191 0.000 2.841 675 V HA 0.685 4.805 4.120 0.000 0.000 0.310 675 V C 0.001 176.188 176.094 0.155 0.000 1.090 675 V CA -1.085 61.197 62.300 -0.031 0.000 0.930 675 V CB 1.577 33.308 31.823 -0.154 0.000 1.014 675 V HN 0.224 nan 8.190 nan 0.000 0.425 676 V N 0.874 120.839 119.914 0.084 0.000 3.155 676 V HA 0.693 4.813 4.120 0.000 0.000 0.313 676 V C 0.042 176.114 176.094 -0.037 0.000 1.162 676 V CA -0.903 61.444 62.300 0.079 0.000 1.048 676 V CB 1.289 33.168 31.823 0.093 0.000 1.092 676 V HN 1.126 nan 8.190 nan 0.000 0.447 677 Q N 0.233 120.010 119.800 -0.038 0.000 2.439 677 Q HA -0.158 4.182 4.340 0.000 0.000 0.325 677 Q C 0.304 176.244 176.000 -0.100 0.000 1.372 677 Q CA 0.860 56.624 55.803 -0.066 0.000 0.909 677 Q CB -1.784 26.912 28.738 -0.071 0.000 1.167 677 Q HN 1.219 nan 8.270 nan 0.000 0.418 678 T N -2.470 112.026 114.554 -0.097 0.000 2.918 678 T HA 0.567 4.917 4.350 0.000 0.000 0.283 678 T C -0.281 174.420 174.700 0.001 0.000 1.001 678 T CA -0.635 61.406 62.100 -0.098 0.000 1.041 678 T CB 2.212 71.011 68.868 -0.115 0.000 1.028 678 T HN 0.405 nan 8.240 nan 0.000 0.511 679 H N 0.687 119.697 119.070 -0.100 0.000 3.123 679 H HA 0.460 5.017 4.556 0.000 0.000 0.346 679 H C -2.155 173.167 175.328 -0.011 0.000 1.138 679 H CA -0.692 55.322 56.048 -0.056 0.000 1.273 679 H CB 1.481 31.209 29.762 -0.057 0.000 1.926 679 H HN 0.512 nan 8.280 nan 0.000 0.524 680 L N 3.855 124.825 121.223 -0.421 0.000 2.381 680 L HA 0.460 4.801 4.340 0.000 0.000 0.268 680 L C -0.444 176.253 176.870 -0.287 0.000 0.997 680 L CA -0.486 54.235 54.840 -0.199 0.000 0.818 680 L CB 2.101 44.133 42.059 -0.046 0.000 1.310 680 L HN 0.729 nan 8.230 nan 0.000 0.416 681 E N 0.648 120.816 120.200 -0.053 0.000 2.423 681 E HA 0.582 4.932 4.350 0.000 0.000 0.280 681 E C -1.747 174.918 176.600 0.107 0.000 1.030 681 E CA -0.967 55.434 56.400 0.002 0.000 0.812 681 E CB 2.197 31.920 29.700 0.038 0.000 1.313 681 E HN 0.655 nan 8.360 nan 0.000 0.456 682 H N 0.113 119.197 119.070 0.023 0.000 2.928 682 H HA 0.608 5.164 4.556 0.000 0.000 0.371 682 H C -1.393 173.956 175.328 0.036 0.000 1.186 682 H CA -0.867 55.201 56.048 0.033 0.000 1.134 682 H CB 2.337 32.117 29.762 0.029 0.000 1.824 682 H HN 0.723 nan 8.280 nan 0.000 0.554 683 Q N 1.593 121.446 119.800 0.087 0.000 2.352 683 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 683 Q C -2.011 174.045 176.000 0.092 0.000 1.006 683 Q CA -0.797 55.023 55.803 0.028 0.000 0.880 683 Q CB 3.038 31.785 28.738 0.015 0.000 1.392 683 Q HN 0.540 nan 8.270 nan 0.000 0.401 684 V N 5.111 125.071 119.914 0.077 0.000 2.304 684 V HA 0.410 4.530 4.120 0.000 0.000 0.269 684 V C -1.936 174.184 176.094 0.045 0.000 1.036 684 V CA -0.859 61.482 62.300 0.069 0.000 0.840 684 V CB 0.151 32.014 31.823 0.067 0.000 1.036 684 V HN 0.690 nan 8.190 nan 0.000 0.466 685 P HA 0.000 nan 4.420 nan 0.000 0.216 685 P CA 0.000 63.119 63.100 0.031 0.000 0.800 685 P CB 0.000 31.720 31.700 0.033 0.000 0.726