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 3bwt_1_A DATA FIRST_RESID 554 DATA SEQUENCE SRFADAVLDQ YIGSIHSLCK DQHGCRFLQK QLDILGSKAA DAIFEETKDY DATA SEQUENCE TVELMTDSFG NYLIQKLLEE VTTEQRIVLT KISSPHFVEI SLNPHGTRAL DATA SEQUENCE QKLIECIKTD EEAQIVVDSL RPYTVQLSKD LNGNHVIQKC LQRLKPENFQ DATA SEQUENCE FIFDAISDSC IDIATHRHGC CVLQRCLDHG TTEQCDNLCD KLLALVDKLT DATA SEQUENCE LDPFGNYVVQ YIITKEAEKN KYDYTHKIVH LLKPRAIELS IHKFGSNVIE DATA SEQUENCE KILKTAIVSE PMILEILNNG GETGIQSLLN DSYGNYVLQT ALDISHKQND DATA SEQUENCE YLYKRLSEIV APLLVGPIRN TPHGKRIIGM LHL 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 554 S HA 0.000 nan 4.470 nan 0.000 0.327 554 S C 0.000 174.491 174.600 -0.182 0.000 1.055 554 S CA 0.000 58.105 58.200 -0.159 0.000 1.107 554 S CB 0.000 63.075 63.200 -0.208 0.000 0.593 555 R N 0.313 120.610 120.500 -0.339 0.000 2.152 555 R HA 0.058 4.605 4.340 0.344 0.000 0.232 555 R C 0.816 176.739 176.300 -0.629 0.000 1.117 555 R CA 1.499 57.249 56.100 -0.583 0.000 0.981 555 R CB -0.921 28.807 30.300 -0.953 0.000 0.870 555 R HN 0.587 nan 8.270 nan 0.000 0.451 556 F N -0.743 119.124 119.950 -0.138 0.000 2.661 556 F HA 0.380 5.114 4.527 0.344 0.000 0.306 556 F C 1.871 177.689 175.800 0.030 0.000 1.094 556 F CA -0.094 57.800 58.000 -0.176 0.000 1.254 556 F CB -0.122 38.673 39.000 -0.341 0.000 1.040 556 F HN -0.093 nan 8.300 nan 0.000 0.562 557 A N -0.301 122.602 122.820 0.138 0.000 1.933 557 A HA -0.118 4.408 4.320 0.344 0.000 0.218 557 A C 1.297 178.957 177.584 0.127 0.000 1.175 557 A CA 1.648 53.765 52.037 0.133 0.000 0.628 557 A CB -0.307 18.729 19.000 0.059 0.000 0.814 557 A HN 0.188 nan 8.150 nan 0.000 0.444 558 D N -0.566 119.883 120.400 0.081 0.000 2.892 558 D HA 0.525 5.371 4.640 0.344 0.000 0.291 558 D C -0.041 176.309 176.300 0.083 0.000 1.341 558 D CA 0.427 54.471 54.000 0.073 0.000 0.844 558 D CB 0.455 41.270 40.800 0.025 0.000 1.093 558 D HN 0.396 nan 8.370 nan 0.000 0.480 559 A N -0.181 122.737 122.820 0.163 0.000 2.309 559 A HA 0.799 5.325 4.320 0.344 0.000 0.317 559 A C -0.463 177.339 177.584 0.364 0.000 1.134 559 A CA -0.578 51.565 52.037 0.177 0.000 0.866 559 A CB 1.771 20.833 19.000 0.104 0.000 1.329 559 A HN 0.023 nan 8.150 nan 0.000 0.477 560 V N 0.984 121.113 119.914 0.358 0.000 2.760 560 V HA 0.221 4.547 4.120 0.344 0.000 0.309 560 V C 1.167 177.541 176.094 0.465 0.000 1.077 560 V CA -0.538 61.979 62.300 0.362 0.000 0.910 560 V CB 1.830 33.749 31.823 0.160 0.000 1.008 560 V HN 0.967 nan 8.190 nan 0.000 0.424 561 L N 1.847 123.326 121.223 0.427 0.000 2.021 561 L HA -0.206 4.340 4.340 0.344 0.000 0.215 561 L C 1.898 178.943 176.870 0.291 0.000 1.074 561 L CA 2.202 57.275 54.840 0.389 0.000 0.760 561 L CB 0.026 42.187 42.059 0.169 0.000 0.889 561 L HN 0.850 nan 8.230 nan 0.000 0.433 562 D N -0.522 119.977 120.400 0.166 0.000 2.263 562 D HA -0.222 4.624 4.640 0.344 0.000 0.208 562 D C 2.110 178.433 176.300 0.038 0.000 0.971 562 D CA 1.243 55.299 54.000 0.094 0.000 0.867 562 D CB -0.057 40.779 40.800 0.059 0.000 0.929 562 D HN 0.680 nan 8.370 nan 0.000 0.492 563 Q N -1.000 118.778 119.800 -0.037 0.000 2.451 563 Q HA -0.078 4.468 4.340 0.344 0.000 0.206 563 Q C 0.755 176.552 176.000 -0.337 0.000 0.947 563 Q CA 0.741 56.404 55.803 -0.234 0.000 0.937 563 Q CB -0.088 28.415 28.738 -0.392 0.000 1.025 563 Q HN 0.302 nan 8.270 nan 0.000 0.511 564 Y N 0.338 120.700 120.300 0.104 0.000 2.444 564 Y HA 0.279 5.035 4.550 0.344 0.000 0.249 564 Y C 0.519 176.476 175.900 0.095 0.000 1.134 564 Y CA -1.095 57.068 58.100 0.105 0.000 1.261 564 Y CB 0.754 39.310 38.460 0.159 0.000 1.143 564 Y HN 0.050 nan 8.280 nan 0.000 0.523 565 I N 1.231 121.915 120.570 0.190 0.000 2.821 565 I HA -0.040 4.336 4.170 0.344 0.000 0.294 565 I C 1.471 177.657 176.117 0.115 0.000 1.210 565 I CA 1.477 62.861 61.300 0.140 0.000 1.430 565 I CB -0.438 37.621 38.000 0.098 0.000 1.356 565 I HN 0.607 nan 8.210 nan 0.000 0.563 566 G N 4.844 113.713 108.800 0.115 0.000 2.175 566 G HA2 -0.236 3.930 3.960 0.344 0.000 0.244 566 G HA3 -0.236 3.930 3.960 0.344 0.000 0.244 566 G C 0.569 175.536 174.900 0.111 0.000 0.982 566 G CA 0.338 45.495 45.100 0.096 0.000 0.641 566 G HN 0.582 nan 8.290 nan 0.000 0.527 567 S N -0.786 115.005 115.700 0.151 0.000 2.993 567 S HA 0.341 5.017 4.470 0.344 0.000 0.257 567 S C 1.679 176.382 174.600 0.171 0.000 0.997 567 S CA 0.227 58.525 58.200 0.164 0.000 1.191 567 S CB 0.224 63.540 63.200 0.193 0.000 1.143 567 S HN 0.315 nan 8.310 nan 0.000 0.655 568 I N 2.063 122.734 120.570 0.168 0.000 2.208 568 I HA -0.253 4.123 4.170 0.344 0.000 0.245 568 I C 2.731 178.894 176.117 0.076 0.000 1.097 568 I CA 1.535 62.912 61.300 0.127 0.000 1.363 568 I CB -0.292 37.790 38.000 0.137 0.000 1.051 568 I HN 0.505 nan 8.210 nan 0.000 0.413 569 H N 0.831 119.906 119.070 0.008 0.000 2.387 569 H HA -0.169 4.592 4.556 0.343 0.000 0.299 569 H C 2.356 177.642 175.328 -0.069 0.000 1.090 569 H CA 1.888 57.905 56.048 -0.052 0.000 1.332 569 H CB 0.126 29.808 29.762 -0.132 0.000 1.386 569 H HN 0.397 nan 8.280 nan 0.000 0.516 570 S N 0.413 116.075 115.700 -0.062 0.000 2.442 570 S HA -0.074 4.602 4.470 0.344 0.000 0.236 570 S C 2.257 176.774 174.600 -0.139 0.000 1.007 570 S CA 0.855 58.992 58.200 -0.104 0.000 0.965 570 S CB -0.615 62.598 63.200 0.022 0.000 0.773 570 S HN 0.456 nan 8.310 nan 0.000 0.504 571 L N 0.368 121.511 121.223 -0.134 0.000 2.395 571 L HA 0.093 4.639 4.340 0.344 0.000 0.218 571 L C 1.912 178.672 176.870 -0.184 0.000 1.130 571 L CA 0.225 54.966 54.840 -0.164 0.000 0.826 571 L CB -0.508 41.409 42.059 -0.237 0.000 0.941 571 L HN 0.448 nan 8.230 nan 0.000 0.451 572 C N -0.174 118.995 119.300 -0.218 0.000 2.576 572 C HA -0.005 4.661 4.460 0.344 0.000 0.267 572 C C 2.367 177.269 174.990 -0.147 0.000 1.364 572 C CA -0.058 58.852 59.018 -0.180 0.000 1.723 572 C CB -0.965 26.663 27.740 -0.187 0.000 1.778 572 C HN 0.470 nan 8.230 nan 0.000 0.572 573 K N 1.017 121.319 120.400 -0.164 0.000 1.975 573 K HA -0.010 4.516 4.320 0.344 0.000 0.210 573 K C 0.266 176.866 176.600 -0.001 0.000 1.041 573 K CA 0.611 56.857 56.287 -0.067 0.000 0.942 573 K CB -0.362 32.091 32.500 -0.077 0.000 0.729 573 K HN 0.290 nan 8.250 nan 0.000 0.439 574 D N 1.394 121.745 120.400 -0.080 0.000 2.478 574 D HA -0.107 4.739 4.640 0.344 0.000 0.234 574 D C 0.974 177.024 176.300 -0.417 0.000 1.154 574 D CA 0.493 54.384 54.000 -0.183 0.000 0.874 574 D CB 0.807 41.559 40.800 -0.080 0.000 1.198 574 D HN 0.233 nan 8.370 nan 0.000 0.455 575 Q N 1.676 120.912 119.800 -0.941 0.000 2.079 575 Q HA -0.195 4.351 4.340 0.344 0.000 0.200 575 Q C 1.265 176.877 176.000 -0.646 0.000 0.974 575 Q CA 1.192 56.239 55.803 -1.260 0.000 0.840 575 Q CB 0.136 27.823 28.738 -1.751 0.000 0.898 575 Q HN 0.512 nan 8.270 nan 0.000 0.430 576 H N -0.949 117.914 119.070 -0.345 0.000 2.395 576 H HA 0.013 4.776 4.556 0.344 0.000 0.299 576 H C 2.009 177.009 175.328 -0.547 0.000 1.070 576 H CA 1.287 57.206 56.048 -0.216 0.000 1.356 576 H CB -0.293 29.519 29.762 0.083 0.000 1.401 576 H HN 0.490 nan 8.280 nan 0.000 0.524 577 G N 0.211 108.703 108.800 -0.514 0.000 2.421 577 G HA2 -0.245 3.921 3.960 0.344 0.000 0.216 577 G HA3 -0.245 3.921 3.960 0.344 0.000 0.216 577 G C 2.027 176.667 174.900 -0.433 0.000 1.171 577 G CA 1.017 45.627 45.100 -0.816 0.000 0.775 577 G HN 0.397 nan 8.290 nan 0.000 0.543 578 C N 0.058 119.195 119.300 -0.272 0.000 2.413 578 C HA 0.010 4.676 4.460 0.344 0.000 0.276 578 C C 3.024 177.930 174.990 -0.140 0.000 1.248 578 C CA 0.860 59.788 59.018 -0.151 0.000 1.742 578 C CB -0.809 26.893 27.740 -0.062 0.000 2.017 578 C HN 0.458 nan 8.230 nan 0.000 0.481 579 R N -0.630 119.768 120.500 -0.170 0.000 2.092 579 R HA -0.099 4.447 4.340 0.344 0.000 0.231 579 R C 2.077 178.317 176.300 -0.101 0.000 1.119 579 R CA 1.464 57.493 56.100 -0.118 0.000 0.970 579 R CB -0.573 29.663 30.300 -0.106 0.000 0.864 579 R HN 0.597 nan 8.270 nan 0.000 0.440 580 F N 1.858 121.617 119.950 -0.318 0.000 2.065 580 F HA -0.240 4.493 4.527 0.343 0.000 0.298 580 F C 1.877 177.558 175.800 -0.199 0.000 1.112 580 F CA 1.606 59.423 58.000 -0.304 0.000 1.212 580 F CB -0.383 38.220 39.000 -0.661 0.000 0.975 580 F HN -0.104 nan 8.300 nan 0.000 0.476 581 L N -0.177 120.887 121.223 -0.265 0.000 2.046 581 L HA -0.259 4.288 4.340 0.344 0.000 0.208 581 L C 2.543 179.282 176.870 -0.219 0.000 1.077 581 L CA 1.695 56.375 54.840 -0.267 0.000 0.747 581 L CB -0.979 41.018 42.059 -0.104 0.000 0.896 581 L HN 0.272 nan 8.230 nan 0.000 0.432 582 Q N -0.175 119.536 119.800 -0.149 0.000 2.170 582 Q HA -0.243 4.303 4.340 0.344 0.000 0.203 582 Q C 2.195 178.122 176.000 -0.121 0.000 0.976 582 Q CA 1.443 57.188 55.803 -0.096 0.000 0.858 582 Q CB -0.051 28.654 28.738 -0.056 0.000 0.907 582 Q HN 0.372 nan 8.270 nan 0.000 0.433 583 K N 0.344 120.639 120.400 -0.174 0.000 1.985 583 K HA -0.215 4.311 4.320 0.344 0.000 0.210 583 K C 2.120 178.605 176.600 -0.192 0.000 1.047 583 K CA 1.335 57.522 56.287 -0.166 0.000 0.932 583 K CB 0.126 32.517 32.500 -0.181 0.000 0.716 583 K HN 0.068 nan 8.250 nan 0.000 0.439 584 Q N 0.778 120.386 119.800 -0.321 0.000 2.133 584 Q HA -0.206 4.341 4.340 0.344 0.000 0.208 584 Q C 2.264 178.180 176.000 -0.140 0.000 0.991 584 Q CA 1.503 57.147 55.803 -0.266 0.000 0.867 584 Q CB -0.507 28.002 28.738 -0.381 0.000 0.911 584 Q HN 0.419 nan 8.270 nan 0.000 0.417 585 L N 0.408 121.560 121.223 -0.120 0.000 2.083 585 L HA -0.213 4.333 4.340 0.344 0.000 0.209 585 L C 2.056 178.896 176.870 -0.049 0.000 1.083 585 L CA 1.426 56.228 54.840 -0.062 0.000 0.752 585 L CB -0.364 41.670 42.059 -0.042 0.000 0.899 585 L HN 0.187 nan 8.230 nan 0.000 0.433 586 D N -0.106 120.259 120.400 -0.059 0.000 2.269 586 D HA -0.141 4.706 4.640 0.344 0.000 0.208 586 D C 1.872 178.150 176.300 -0.037 0.000 0.963 586 D CA 0.920 54.895 54.000 -0.042 0.000 0.864 586 D CB 0.251 41.026 40.800 -0.042 0.000 0.936 586 D HN 0.511 nan 8.370 nan 0.000 0.505 587 I N -3.640 116.901 120.570 -0.048 0.000 4.312 587 I HA 0.135 4.511 4.170 0.344 0.000 0.324 587 I C 1.463 177.563 176.117 -0.028 0.000 1.298 587 I CA -0.166 61.113 61.300 -0.035 0.000 1.231 587 I CB -0.006 37.972 38.000 -0.036 0.000 1.152 587 I HN -0.103 nan 8.210 nan 0.000 0.421 588 L N 1.725 122.929 121.223 -0.033 0.000 2.049 588 L HA 0.141 4.688 4.340 0.344 0.000 0.203 588 L C 2.493 179.357 176.870 -0.011 0.000 1.074 588 L CA 2.072 56.900 54.840 -0.020 0.000 0.749 588 L CB -0.721 41.326 42.059 -0.020 0.000 0.907 588 L HN 0.454 nan 8.230 nan 0.000 0.439 589 G N -2.149 106.644 108.800 -0.012 0.000 2.720 589 G HA2 -0.116 4.050 3.960 0.344 0.000 0.204 589 G HA3 -0.116 4.050 3.960 0.344 0.000 0.204 589 G C 1.578 176.473 174.900 -0.008 0.000 1.113 589 G CA 0.584 45.674 45.100 -0.016 0.000 0.805 589 G HN 0.216 nan 8.290 nan 0.000 0.536 590 S N 0.734 116.429 115.700 -0.008 0.000 2.390 590 S HA -0.257 4.419 4.470 0.344 0.000 0.234 590 S C 2.334 176.937 174.600 0.004 0.000 1.063 590 S CA 2.322 60.518 58.200 -0.007 0.000 1.108 590 S CB -0.292 62.902 63.200 -0.010 0.000 0.975 590 S HN 0.434 nan 8.310 nan 0.000 0.442 591 K N 0.565 120.971 120.400 0.010 0.000 2.097 591 K HA 0.004 4.530 4.320 0.344 0.000 0.206 591 K C 2.425 179.045 176.600 0.034 0.000 1.049 591 K CA 1.077 57.378 56.287 0.024 0.000 0.933 591 K CB -0.360 32.155 32.500 0.025 0.000 0.717 591 K HN 0.465 nan 8.250 nan 0.000 0.442 592 A N 1.673 124.504 122.820 0.020 0.000 1.873 592 A HA -0.107 4.419 4.320 0.344 0.000 0.215 592 A C 2.415 180.023 177.584 0.041 0.000 1.186 592 A CA 1.786 53.834 52.037 0.019 0.000 0.616 592 A CB -0.737 18.251 19.000 -0.019 0.000 0.823 592 A HN 0.314 nan 8.150 nan 0.000 0.442 593 A N 0.098 122.939 122.820 0.034 0.000 1.908 593 A HA -0.215 4.311 4.320 0.344 0.000 0.218 593 A C 1.764 179.412 177.584 0.105 0.000 1.181 593 A CA 2.094 54.164 52.037 0.055 0.000 0.627 593 A CB -0.648 18.360 19.000 0.014 0.000 0.818 593 A HN 0.479 nan 8.150 nan 0.000 0.445 594 D N -0.005 120.442 120.400 0.079 0.000 2.084 594 D HA -0.024 4.822 4.640 0.344 0.000 0.196 594 D C 2.312 178.722 176.300 0.184 0.000 0.985 594 D CA 1.705 55.777 54.000 0.121 0.000 0.826 594 D CB -0.611 40.231 40.800 0.070 0.000 0.978 594 D HN 0.399 nan 8.370 nan 0.000 0.456 595 A N 0.534 123.431 122.820 0.128 0.000 1.908 595 A HA -0.149 4.377 4.320 0.344 0.000 0.218 595 A C 2.379 180.044 177.584 0.135 0.000 1.181 595 A CA 1.129 53.240 52.037 0.124 0.000 0.627 595 A CB -0.767 18.296 19.000 0.104 0.000 0.818 595 A HN 0.217 nan 8.150 nan 0.000 0.445 596 I N -2.034 118.617 120.570 0.135 0.000 2.353 596 I HA -0.147 4.229 4.170 0.344 0.000 0.248 596 I C 2.295 178.504 176.117 0.154 0.000 1.119 596 I CA 1.144 62.519 61.300 0.126 0.000 1.417 596 I CB -0.269 37.787 38.000 0.094 0.000 1.078 596 I HN 0.468 nan 8.210 nan 0.000 0.421 597 F N 2.214 122.193 119.950 0.048 0.000 2.095 597 F HA -0.238 4.495 4.527 0.343 0.000 0.298 597 F C 2.487 178.319 175.800 0.052 0.000 1.104 597 F CA 1.720 59.748 58.000 0.046 0.000 1.232 597 F CB -0.163 38.856 39.000 0.032 0.000 0.987 597 F HN -0.021 nan 8.300 nan 0.000 0.475 598 E N 0.534 120.778 120.200 0.074 0.000 2.110 598 E HA -0.195 4.361 4.350 0.344 0.000 0.193 598 E C 1.995 178.553 176.600 -0.071 0.000 0.988 598 E CA 1.565 57.934 56.400 -0.050 0.000 0.804 598 E CB -0.449 29.313 29.700 0.103 0.000 0.745 598 E HN 0.664 nan 8.360 nan 0.000 0.458 599 E N -0.297 119.915 120.200 0.019 0.000 2.474 599 E HA -0.018 4.538 4.350 0.344 0.000 0.194 599 E C 1.454 178.137 176.600 0.138 0.000 1.041 599 E CA 0.913 57.361 56.400 0.079 0.000 0.874 599 E CB 0.341 30.111 29.700 0.117 0.000 0.914 599 E HN 0.236 nan 8.360 nan 0.000 0.498 600 T N -1.869 112.729 114.554 0.073 0.000 3.004 600 T HA 0.054 4.610 4.350 0.344 0.000 0.266 600 T C 1.661 176.372 174.700 0.017 0.000 0.986 600 T CA -0.300 61.896 62.100 0.160 0.000 0.902 600 T CB 0.102 69.055 68.868 0.142 0.000 1.118 600 T HN 0.064 nan 8.240 nan 0.000 0.522 601 K N 1.479 121.743 120.400 -0.227 0.000 2.103 601 K HA -0.153 4.373 4.320 0.344 0.000 0.207 601 K C 1.265 177.697 176.600 -0.280 0.000 1.048 601 K CA 1.826 57.903 56.287 -0.349 0.000 0.930 601 K CB -0.462 31.601 32.500 -0.728 0.000 0.716 601 K HN 0.182 nan 8.250 nan 0.000 0.444 602 D N -0.047 120.110 120.400 -0.404 0.000 2.348 602 D HA -0.074 4.772 4.640 0.344 0.000 0.216 602 D C 0.340 176.181 176.300 -0.765 0.000 0.970 602 D CA 0.913 54.520 54.000 -0.654 0.000 0.889 602 D CB 0.117 40.359 40.800 -0.929 0.000 0.912 602 D HN 0.416 nan 8.370 nan 0.000 0.524 603 Y N -0.567 119.686 120.300 -0.079 0.000 2.706 603 Y HA 0.080 4.835 4.550 0.343 0.000 0.255 603 Y C 2.103 177.997 175.900 -0.010 0.000 1.163 603 Y CA -0.300 57.776 58.100 -0.040 0.000 1.174 603 Y CB -0.068 38.392 38.460 0.000 0.000 1.200 603 Y HN -0.141 nan 8.280 nan 0.000 0.544 604 T N -3.023 111.560 114.554 0.048 0.000 2.720 604 T HA -0.179 4.377 4.350 0.344 0.000 0.268 604 T C 1.868 176.601 174.700 0.055 0.000 1.037 604 T CA 1.877 64.012 62.100 0.058 0.000 1.144 604 T CB -0.839 68.055 68.868 0.045 0.000 0.864 604 T HN 0.141 nan 8.240 nan 0.000 0.444 605 V N 1.878 121.803 119.914 0.018 0.000 2.332 605 V HA -0.138 4.188 4.120 0.344 0.000 0.248 605 V C 2.726 178.826 176.094 0.009 0.000 1.055 605 V CA 2.334 64.631 62.300 -0.004 0.000 1.038 605 V CB -0.877 30.864 31.823 -0.137 0.000 0.651 605 V HN 0.653 nan 8.190 nan 0.000 0.450 606 E N -0.168 120.052 120.200 0.034 0.000 2.216 606 E HA -0.089 4.467 4.350 0.344 0.000 0.192 606 E C 2.080 178.711 176.600 0.052 0.000 0.988 606 E CA 0.572 57.002 56.400 0.050 0.000 0.834 606 E CB 0.023 29.774 29.700 0.084 0.000 0.772 606 E HN 0.601 nan 8.360 nan 0.000 0.479 607 L N 0.032 121.298 121.223 0.071 0.000 2.341 607 L HA 0.012 4.558 4.340 0.344 0.000 0.214 607 L C 2.476 179.351 176.870 0.009 0.000 1.115 607 L CA 0.328 55.194 54.840 0.043 0.000 0.820 607 L CB -0.169 41.933 42.059 0.071 0.000 0.944 607 L HN 0.236 nan 8.230 nan 0.000 0.452 608 M N -0.259 119.351 119.600 0.017 0.000 2.200 608 M HA -0.098 4.588 4.480 0.344 0.000 0.265 608 M C 1.834 178.129 176.300 -0.008 0.000 1.066 608 M CA 1.816 57.115 55.300 -0.002 0.000 1.127 608 M CB -0.213 32.399 32.600 0.020 0.000 1.379 608 M HN 0.310 nan 8.290 nan 0.000 0.420 609 T N -3.197 111.363 114.554 0.011 0.000 3.206 609 T HA 0.134 4.691 4.350 0.344 0.000 0.253 609 T C -0.239 174.490 174.700 0.049 0.000 1.042 609 T CA -0.419 61.706 62.100 0.042 0.000 0.931 609 T CB -0.462 68.422 68.868 0.026 0.000 1.029 609 T HN 0.146 nan 8.240 nan 0.000 0.564 610 D N 0.876 121.246 120.400 -0.051 0.000 2.181 610 D HA 0.407 5.253 4.640 0.344 0.000 0.248 610 D C 1.489 177.500 176.300 -0.481 0.000 1.020 610 D CA -0.179 53.725 54.000 -0.160 0.000 0.891 610 D CB 1.923 42.669 40.800 -0.089 0.000 1.187 610 D HN 0.061 nan 8.370 nan 0.000 0.443 611 S N 1.859 117.121 115.700 -0.731 0.000 2.402 611 S HA -0.133 4.543 4.470 0.344 0.000 0.229 611 S C 1.270 175.367 174.600 -0.839 0.000 1.021 611 S CA 0.827 58.265 58.200 -1.269 0.000 0.974 611 S CB -0.327 62.234 63.200 -1.065 0.000 0.800 611 S HN 0.535 nan 8.310 nan 0.000 0.484 612 F N 1.363 121.222 119.950 -0.152 0.000 2.602 612 F HA 0.458 5.193 4.527 0.346 0.000 0.284 612 F C 2.680 178.490 175.800 0.017 0.000 1.111 612 F CA -0.199 57.805 58.000 0.006 0.000 1.405 612 F CB -1.037 37.926 39.000 -0.061 0.000 1.121 612 F HN 0.300 nan 8.300 nan 0.000 0.603 613 G N 1.122 109.975 108.800 0.089 0.000 2.432 613 G HA2 -0.347 3.819 3.960 0.344 0.000 0.219 613 G HA3 -0.347 3.819 3.960 0.344 0.000 0.219 613 G C 1.367 176.266 174.900 -0.001 0.000 1.135 613 G CA 1.288 46.410 45.100 0.036 0.000 0.767 613 G HN 0.521 nan 8.290 nan 0.000 0.550 614 N N -0.611 118.030 118.700 -0.099 0.000 2.149 614 N HA -0.209 4.737 4.740 0.344 0.000 0.188 614 N C 1.834 177.241 175.510 -0.172 0.000 1.019 614 N CA 1.552 54.498 53.050 -0.173 0.000 0.857 614 N CB -0.609 37.709 38.487 -0.281 0.000 0.997 614 N HN 0.408 nan 8.380 nan 0.000 0.426 615 Y N -0.308 119.985 120.300 -0.012 0.000 2.314 615 Y HA 0.036 4.793 4.550 0.345 0.000 0.293 615 Y C 2.142 178.039 175.900 -0.004 0.000 1.129 615 Y CA 0.535 58.633 58.100 -0.004 0.000 1.201 615 Y CB -0.423 38.039 38.460 0.003 0.000 0.999 615 Y HN 0.145 nan 8.280 nan 0.000 0.541 616 L N 0.012 121.318 121.223 0.138 0.000 1.994 616 L HA -0.202 4.344 4.340 0.344 0.000 0.208 616 L C 2.057 178.959 176.870 0.054 0.000 1.071 616 L CA 1.695 56.578 54.840 0.071 0.000 0.745 616 L CB -0.857 41.230 42.059 0.046 0.000 0.892 616 L HN 0.108 nan 8.230 nan 0.000 0.431 617 I N -0.417 120.179 120.570 0.043 0.000 2.264 617 I HA -0.310 4.066 4.170 0.344 0.000 0.248 617 I C 2.552 178.690 176.117 0.036 0.000 1.111 617 I CA 1.336 62.661 61.300 0.043 0.000 1.382 617 I CB -1.435 36.586 38.000 0.034 0.000 1.060 617 I HN 0.508 nan 8.210 nan 0.000 0.418 618 Q N 0.439 120.252 119.800 0.020 0.000 2.096 618 Q HA -0.262 4.284 4.340 0.344 0.000 0.204 618 Q C 2.254 178.276 176.000 0.036 0.000 0.982 618 Q CA 1.729 57.544 55.803 0.019 0.000 0.850 618 Q CB -0.154 28.595 28.738 0.017 0.000 0.901 618 Q HN 0.264 nan 8.270 nan 0.000 0.422 619 K N 0.983 121.412 120.400 0.048 0.000 2.057 619 K HA -0.133 4.393 4.320 0.344 0.000 0.206 619 K C 1.809 178.427 176.600 0.031 0.000 1.050 619 K CA 0.707 57.016 56.287 0.036 0.000 0.935 619 K CB -0.482 32.037 32.500 0.031 0.000 0.715 619 K HN 0.086 nan 8.250 nan 0.000 0.439 620 L N 0.710 121.959 121.223 0.043 0.000 2.042 620 L HA -0.090 4.456 4.340 0.344 0.000 0.210 620 L C 1.933 178.837 176.870 0.057 0.000 1.076 620 L CA 1.606 56.481 54.840 0.058 0.000 0.749 620 L CB -0.455 41.657 42.059 0.087 0.000 0.893 620 L HN 0.244 nan 8.230 nan 0.000 0.432 621 L N -0.817 120.438 121.223 0.053 0.000 2.079 621 L HA -0.251 4.295 4.340 0.344 0.000 0.210 621 L C 2.475 179.361 176.870 0.025 0.000 1.081 621 L CA 1.585 56.452 54.840 0.045 0.000 0.752 621 L CB -0.567 41.515 42.059 0.039 0.000 0.896 621 L HN 0.347 nan 8.230 nan 0.000 0.433 622 E N -0.507 119.704 120.200 0.020 0.000 2.106 622 E HA -0.236 4.320 4.350 0.344 0.000 0.192 622 E C 1.882 178.485 176.600 0.004 0.000 0.984 622 E CA 1.040 57.447 56.400 0.010 0.000 0.806 622 E CB 0.095 29.800 29.700 0.009 0.000 0.750 622 E HN 0.283 nan 8.360 nan 0.000 0.458 623 E N -0.057 120.147 120.200 0.006 0.000 2.452 623 E HA 0.069 4.625 4.350 0.344 0.000 0.197 623 E C -0.066 176.526 176.600 -0.013 0.000 1.022 623 E CA -0.093 56.305 56.400 -0.003 0.000 0.890 623 E CB 0.715 30.415 29.700 -0.001 0.000 0.918 623 E HN -0.091 nan 8.360 nan 0.000 0.496 624 V N 1.061 120.967 119.914 -0.014 0.000 3.083 624 V HA 0.185 4.511 4.120 0.344 0.000 0.306 624 V C 0.720 176.767 176.094 -0.078 0.000 1.077 624 V CA 0.112 62.381 62.300 -0.053 0.000 1.073 624 V CB 1.430 33.234 31.823 -0.033 0.000 1.081 624 V HN 0.448 nan 8.190 nan 0.000 0.474 625 T N 1.133 115.606 114.554 -0.134 0.000 2.754 625 T HA 0.103 4.659 4.350 0.344 0.000 0.286 625 T C 1.127 175.768 174.700 -0.098 0.000 0.997 625 T CA 0.382 62.417 62.100 -0.108 0.000 0.982 625 T CB 0.790 69.586 68.868 -0.120 0.000 1.027 625 T HN 0.683 nan 8.240 nan 0.000 0.529 626 T N 0.605 115.118 114.554 -0.067 0.000 2.821 626 T HA -0.052 4.505 4.350 0.344 0.000 0.267 626 T C 1.852 176.517 174.700 -0.058 0.000 1.046 626 T CA 1.585 63.657 62.100 -0.046 0.000 1.139 626 T CB -0.444 68.408 68.868 -0.027 0.000 0.871 626 T HN 0.704 nan 8.240 nan 0.000 0.454 627 E N 1.370 121.520 120.200 -0.083 0.000 2.058 627 E HA -0.124 4.432 4.350 0.344 0.000 0.194 627 E C 2.416 178.938 176.600 -0.130 0.000 0.997 627 E CA 1.256 57.604 56.400 -0.086 0.000 0.801 627 E CB -0.229 29.415 29.700 -0.093 0.000 0.746 627 E HN 0.535 nan 8.360 nan 0.000 0.450 628 Q N -0.162 119.466 119.800 -0.285 0.000 2.079 628 Q HA -0.094 4.452 4.340 0.344 0.000 0.200 628 Q C 2.305 178.239 176.000 -0.110 0.000 0.974 628 Q CA 1.231 56.707 55.803 -0.544 0.000 0.840 628 Q CB -0.132 27.974 28.738 -1.052 0.000 0.898 628 Q HN 0.114 nan 8.270 nan 0.000 0.430 629 R N 0.740 121.202 120.500 -0.064 0.000 2.091 629 R HA -0.161 4.385 4.340 0.344 0.000 0.238 629 R C 2.027 178.369 176.300 0.070 0.000 1.136 629 R CA 1.370 57.491 56.100 0.034 0.000 0.959 629 R CB -0.212 30.096 30.300 0.014 0.000 0.856 629 R HN 0.261 nan 8.270 nan 0.000 0.437 630 I N 0.063 120.658 120.570 0.042 0.000 2.454 630 I HA -0.227 4.150 4.170 0.344 0.000 0.254 630 I C 2.035 178.201 176.117 0.081 0.000 1.156 630 I CA 0.719 62.050 61.300 0.053 0.000 1.433 630 I CB -0.023 37.994 38.000 0.028 0.000 1.082 630 I HN 0.050 nan 8.210 nan 0.000 0.432 631 V N 0.865 120.856 119.914 0.127 0.000 2.379 631 V HA -0.210 4.116 4.120 0.344 0.000 0.245 631 V C 2.354 178.548 176.094 0.167 0.000 1.044 631 V CA 1.401 63.805 62.300 0.174 0.000 1.036 631 V CB -0.401 31.620 31.823 0.329 0.000 0.664 631 V HN 0.357 nan 8.190 nan 0.000 0.453 632 L N -0.098 121.261 121.223 0.227 0.000 2.079 632 L HA -0.187 4.359 4.340 0.344 0.000 0.210 632 L C 2.607 179.559 176.870 0.137 0.000 1.081 632 L CA 1.968 56.912 54.840 0.173 0.000 0.752 632 L CB -1.120 41.060 42.059 0.202 0.000 0.896 632 L HN 0.384 nan 8.230 nan 0.000 0.433 633 T N -0.557 114.076 114.554 0.132 0.000 2.777 633 T HA -0.169 4.387 4.350 0.344 0.000 0.266 633 T C 1.928 176.661 174.700 0.055 0.000 1.040 633 T CA 1.163 63.347 62.100 0.139 0.000 1.141 633 T CB -0.066 68.879 68.868 0.128 0.000 0.868 633 T HN 0.287 nan 8.240 nan 0.000 0.444 634 K N 0.519 120.938 120.400 0.033 0.000 2.097 634 K HA 0.076 4.602 4.320 0.344 0.000 0.205 634 K C 2.203 178.783 176.600 -0.033 0.000 1.050 634 K CA 0.999 57.275 56.287 -0.019 0.000 0.938 634 K CB -0.234 32.264 32.500 -0.002 0.000 0.718 634 K HN 0.332 nan 8.250 nan 0.000 0.442 635 I N 0.922 121.497 120.570 0.008 0.000 2.286 635 I HA -0.238 4.138 4.170 0.344 0.000 0.245 635 I C 2.380 178.533 176.117 0.061 0.000 1.104 635 I CA 1.260 62.569 61.300 0.015 0.000 1.397 635 I CB -0.187 37.812 38.000 -0.002 0.000 1.072 635 I HN 0.182 nan 8.210 nan 0.000 0.417 636 S N 0.011 115.756 115.700 0.075 0.000 2.446 636 S HA -0.100 4.576 4.470 0.344 0.000 0.225 636 S C 2.108 176.671 174.600 -0.062 0.000 1.016 636 S CA 0.661 58.956 58.200 0.159 0.000 0.943 636 S CB -0.527 62.841 63.200 0.280 0.000 0.786 636 S HN 0.506 nan 8.310 nan 0.000 0.508 637 S N 3.392 118.831 115.700 -0.435 0.000 2.387 637 S HA -0.023 4.653 4.470 0.344 0.000 0.230 637 S C -0.870 173.204 174.600 -0.877 0.000 1.035 637 S CA 1.128 58.579 58.200 -1.248 0.000 1.014 637 S CB -2.107 60.641 63.200 -0.754 0.000 0.836 637 S HN 0.462 nan 8.310 nan 0.000 0.466 638 P HA 0.054 nan 4.420 nan 0.000 0.234 638 P C -0.050 176.876 177.300 -0.624 0.000 1.167 638 P CA 1.008 63.794 63.100 -0.524 0.000 0.763 638 P CB -0.247 31.105 31.700 -0.580 0.000 0.835 639 H N -3.461 115.536 119.070 -0.121 0.000 2.567 639 H HA 0.251 5.013 4.556 0.342 0.000 0.267 639 H C 0.906 176.311 175.328 0.128 0.000 1.148 639 H CA -0.339 55.701 56.048 -0.012 0.000 1.031 639 H CB -0.269 29.498 29.762 0.008 0.000 1.691 639 H HN -0.079 nan 8.280 nan 0.000 0.588 640 F N 0.322 120.259 119.950 -0.022 0.000 2.171 640 F HA -0.180 4.552 4.527 0.342 0.000 0.300 640 F C 2.085 177.836 175.800 -0.082 0.000 1.090 640 F CA 0.770 58.753 58.000 -0.028 0.000 1.293 640 F CB -0.604 38.392 39.000 -0.005 0.000 1.013 640 F HN 0.118 nan 8.300 nan 0.000 0.486 641 V N -0.060 119.849 119.914 -0.009 0.000 2.261 641 V HA -0.287 4.039 4.120 0.344 0.000 0.246 641 V C 2.424 178.480 176.094 -0.064 0.000 1.047 641 V CA 2.116 64.328 62.300 -0.147 0.000 1.015 641 V CB -0.618 30.960 31.823 -0.409 0.000 0.642 641 V HN 0.300 nan 8.190 nan 0.000 0.446 642 E N 0.053 120.240 120.200 -0.022 0.000 2.085 642 E HA -0.247 4.309 4.350 0.344 0.000 0.194 642 E C 2.162 178.767 176.600 0.008 0.000 0.994 642 E CA 1.972 58.374 56.400 0.004 0.000 0.801 642 E CB -0.175 29.554 29.700 0.049 0.000 0.743 642 E HN 0.641 nan 8.360 nan 0.000 0.453 643 I N 0.498 121.095 120.570 0.046 0.000 2.252 643 I HA -0.195 4.181 4.170 0.344 0.000 0.245 643 I C 2.472 178.566 176.117 -0.038 0.000 1.102 643 I CA 0.795 62.108 61.300 0.021 0.000 1.385 643 I CB -0.160 37.881 38.000 0.067 0.000 1.064 643 I HN 0.032 nan 8.210 nan 0.000 0.414 644 S N 0.804 116.474 115.700 -0.050 0.000 2.423 644 S HA 0.015 4.691 4.470 0.344 0.000 0.231 644 S C 1.929 176.481 174.600 -0.081 0.000 1.014 644 S CA 0.936 59.087 58.200 -0.081 0.000 0.965 644 S CB -0.147 63.008 63.200 -0.076 0.000 0.785 644 S HN 0.360 nan 8.310 nan 0.000 0.495 645 L N 1.202 122.382 121.223 -0.071 0.000 2.313 645 L HA 0.075 4.621 4.340 0.344 0.000 0.214 645 L C 1.159 177.975 176.870 -0.090 0.000 1.119 645 L CA 0.283 55.076 54.840 -0.077 0.000 0.809 645 L CB -0.390 41.631 42.059 -0.063 0.000 0.933 645 L HN 0.306 nan 8.230 nan 0.000 0.449 646 N N 0.935 119.582 118.700 -0.090 0.000 2.514 646 N HA 0.062 5.008 4.740 0.344 0.000 0.277 646 N C -1.903 173.490 175.510 -0.195 0.000 1.126 646 N CA -1.390 51.587 53.050 -0.122 0.000 0.978 646 N CB 2.036 40.481 38.487 -0.070 0.000 1.106 646 N HN -0.191 nan 8.380 nan 0.000 0.461 647 P HA -0.112 nan 4.420 nan 0.000 0.218 647 P C 0.616 177.665 177.300 -0.418 0.000 1.148 647 P CA 1.473 64.329 63.100 -0.406 0.000 0.822 647 P CB 0.145 31.499 31.700 -0.577 0.000 0.784 648 H N -1.514 117.474 119.070 -0.137 0.000 2.361 648 H HA 0.178 4.942 4.556 0.348 0.000 0.308 648 H C 2.318 177.539 175.328 -0.177 0.000 1.053 648 H CA 1.325 57.255 56.048 -0.196 0.000 1.377 648 H CB -1.234 28.401 29.762 -0.211 0.000 1.434 648 H HN 0.081 nan 8.280 nan 0.000 0.548 649 G N 0.660 109.451 108.800 -0.014 0.000 2.606 649 G HA2 -0.381 3.785 3.960 0.344 0.000 0.221 649 G HA3 -0.381 3.785 3.960 0.344 0.000 0.221 649 G C 1.915 176.762 174.900 -0.087 0.000 1.152 649 G CA 2.138 47.210 45.100 -0.046 0.000 0.765 649 G HN 0.471 nan 8.290 nan 0.000 0.595 650 T N -0.473 114.019 114.554 -0.102 0.000 2.833 650 T HA -0.057 4.499 4.350 0.344 0.000 0.269 650 T C 2.486 177.119 174.700 -0.111 0.000 1.054 650 T CA 1.503 63.540 62.100 -0.105 0.000 1.135 650 T CB -0.163 68.656 68.868 -0.082 0.000 0.869 650 T HN 0.356 nan 8.240 nan 0.000 0.466 651 R N -0.042 120.383 120.500 -0.125 0.000 2.093 651 R HA 0.206 4.752 4.340 0.344 0.000 0.224 651 R C 2.798 179.021 176.300 -0.129 0.000 1.101 651 R CA 1.016 57.035 56.100 -0.135 0.000 0.979 651 R CB -0.346 29.853 30.300 -0.169 0.000 0.877 651 R HN 0.392 nan 8.270 nan 0.000 0.441 652 A N 1.049 123.791 122.820 -0.130 0.000 1.930 652 A HA -0.143 4.383 4.320 0.344 0.000 0.217 652 A C 1.957 179.488 177.584 -0.089 0.000 1.175 652 A CA 1.018 52.995 52.037 -0.100 0.000 0.627 652 A CB -0.297 18.655 19.000 -0.081 0.000 0.815 652 A HN 0.223 nan 8.150 nan 0.000 0.443 653 L N -0.345 120.805 121.223 -0.122 0.000 2.240 653 L HA -0.033 4.513 4.340 0.344 0.000 0.211 653 L C 2.239 179.011 176.870 -0.163 0.000 1.106 653 L CA 1.704 56.433 54.840 -0.186 0.000 0.793 653 L CB -0.675 41.206 42.059 -0.298 0.000 0.927 653 L HN 0.476 nan 8.230 nan 0.000 0.446 654 Q N -0.666 119.061 119.800 -0.122 0.000 2.079 654 Q HA -0.238 4.308 4.340 0.344 0.000 0.200 654 Q C 2.103 178.061 176.000 -0.070 0.000 0.974 654 Q CA 1.536 57.283 55.803 -0.092 0.000 0.840 654 Q CB -0.075 28.615 28.738 -0.080 0.000 0.898 654 Q HN 0.265 nan 8.270 nan 0.000 0.430 655 K N 1.328 121.691 120.400 -0.062 0.000 2.057 655 K HA -0.133 4.393 4.320 0.344 0.000 0.207 655 K C 1.829 178.414 176.600 -0.025 0.000 1.049 655 K CA 0.840 57.105 56.287 -0.037 0.000 0.931 655 K CB -0.497 31.986 32.500 -0.028 0.000 0.714 655 K HN 0.162 nan 8.250 nan 0.000 0.440 656 L N 0.352 121.557 121.223 -0.029 0.000 1.990 656 L HA -0.211 4.336 4.340 0.344 0.000 0.213 656 L C 2.068 178.936 176.870 -0.003 0.000 1.072 656 L CA 1.678 56.516 54.840 -0.005 0.000 0.755 656 L CB -0.254 41.803 42.059 -0.003 0.000 0.889 656 L HN 0.244 nan 8.230 nan 0.000 0.432 657 I N -0.353 120.199 120.570 -0.031 0.000 2.208 657 I HA -0.320 4.056 4.170 0.344 0.000 0.245 657 I C 2.373 178.483 176.117 -0.011 0.000 1.097 657 I CA 1.553 62.843 61.300 -0.017 0.000 1.363 657 I CB -0.408 37.568 38.000 -0.040 0.000 1.051 657 I HN 0.351 nan 8.210 nan 0.000 0.413 658 E N -0.181 120.005 120.200 -0.022 0.000 2.204 658 E HA -0.210 4.346 4.350 0.344 0.000 0.195 658 E C 2.174 178.771 176.600 -0.004 0.000 0.990 658 E CA 1.220 57.609 56.400 -0.018 0.000 0.821 658 E CB -0.084 29.603 29.700 -0.022 0.000 0.750 658 E HN 0.545 nan 8.360 nan 0.000 0.477 659 C N 0.798 120.099 119.300 0.002 0.000 2.563 659 C HA 0.158 4.824 4.460 0.344 0.000 0.268 659 C C 1.305 176.304 174.990 0.015 0.000 1.365 659 C CA -0.721 58.302 59.018 0.009 0.000 1.754 659 C CB -0.702 27.046 27.740 0.012 0.000 1.932 659 C HN 0.358 nan 8.230 nan 0.000 0.536 660 I N 0.056 120.639 120.570 0.022 0.000 2.618 660 I HA 0.154 4.530 4.170 0.344 0.000 0.284 660 I C 0.624 176.757 176.117 0.025 0.000 1.146 660 I CA 0.560 61.878 61.300 0.030 0.000 1.425 660 I CB 0.583 38.610 38.000 0.044 0.000 1.383 660 I HN 0.130 nan 8.210 nan 0.000 0.562 661 K N 3.155 123.568 120.400 0.022 0.000 2.306 661 K HA 0.098 4.624 4.320 0.344 0.000 0.200 661 K C 0.954 177.567 176.600 0.022 0.000 1.083 661 K CA 0.660 56.958 56.287 0.019 0.000 0.959 661 K CB 0.217 32.724 32.500 0.011 0.000 0.994 661 K HN 0.904 nan 8.250 nan 0.000 0.492 662 T N -0.427 114.141 114.554 0.022 0.000 2.788 662 T HA 0.096 4.652 4.350 0.344 0.000 0.287 662 T C 0.510 175.227 174.700 0.028 0.000 1.007 662 T CA -0.433 61.680 62.100 0.021 0.000 1.005 662 T CB 0.909 69.786 68.868 0.016 0.000 1.012 662 T HN -0.132 nan 8.240 nan 0.000 0.530 663 D N -0.785 119.630 120.400 0.025 0.000 2.327 663 D HA 0.026 4.872 4.640 0.344 0.000 0.205 663 D C 1.885 178.200 176.300 0.025 0.000 0.989 663 D CA 0.504 54.522 54.000 0.029 0.000 0.873 663 D CB -0.100 40.714 40.800 0.024 0.000 0.955 663 D HN 0.899 nan 8.370 nan 0.000 0.515 664 E N 1.484 121.695 120.200 0.019 0.000 2.106 664 E HA -0.194 4.362 4.350 0.344 0.000 0.192 664 E C 1.436 178.049 176.600 0.022 0.000 0.984 664 E CA 0.963 57.371 56.400 0.015 0.000 0.806 664 E CB 0.070 29.776 29.700 0.010 0.000 0.750 664 E HN 0.210 nan 8.360 nan 0.000 0.458 665 E N 0.080 120.299 120.200 0.031 0.000 2.110 665 E HA -0.160 4.396 4.350 0.344 0.000 0.193 665 E C 1.975 178.611 176.600 0.060 0.000 0.988 665 E CA 0.977 57.405 56.400 0.046 0.000 0.804 665 E CB -0.068 29.661 29.700 0.048 0.000 0.745 665 E HN 0.432 nan 8.360 nan 0.000 0.458 666 A N 0.686 123.540 122.820 0.056 0.000 1.930 666 A HA -0.149 4.378 4.320 0.344 0.000 0.215 666 A C 2.061 179.676 177.584 0.052 0.000 1.176 666 A CA 0.813 52.892 52.037 0.070 0.000 0.632 666 A CB -0.116 18.931 19.000 0.078 0.000 0.819 666 A HN 0.068 nan 8.150 nan 0.000 0.445 667 Q N -0.024 119.793 119.800 0.029 0.000 2.079 667 Q HA -0.058 4.489 4.340 0.344 0.000 0.200 667 Q C 2.032 178.022 176.000 -0.017 0.000 0.974 667 Q CA 1.252 57.056 55.803 0.001 0.000 0.840 667 Q CB -0.459 28.277 28.738 -0.004 0.000 0.898 667 Q HN 0.769 nan 8.270 nan 0.000 0.430 668 I N -0.245 120.325 120.570 -0.000 0.000 2.286 668 I HA -0.244 4.132 4.170 0.344 0.000 0.248 668 I C 2.164 178.290 176.117 0.015 0.000 1.115 668 I CA 0.695 61.987 61.300 -0.014 0.000 1.392 668 I CB -0.176 37.821 38.000 -0.006 0.000 1.065 668 I HN -0.015 nan 8.210 nan 0.000 0.418 669 V N 0.674 120.643 119.914 0.090 0.000 2.283 669 V HA -0.211 4.115 4.120 0.344 0.000 0.243 669 V C 2.525 178.649 176.094 0.051 0.000 1.039 669 V CA 1.821 64.243 62.300 0.203 0.000 1.016 669 V CB -0.390 31.556 31.823 0.205 0.000 0.650 669 V HN 0.447 nan 8.190 nan 0.000 0.449 670 V N -0.774 119.088 119.914 -0.086 0.000 2.332 670 V HA -0.266 4.060 4.120 0.344 0.000 0.248 670 V C 2.082 177.933 176.094 -0.405 0.000 1.055 670 V CA 2.558 64.599 62.300 -0.431 0.000 1.038 670 V CB -1.032 30.579 31.823 -0.353 0.000 0.651 670 V HN 0.467 nan 8.190 nan 0.000 0.450 671 D N 0.664 120.942 120.400 -0.203 0.000 2.149 671 D HA -0.109 4.737 4.640 0.344 0.000 0.198 671 D C 2.401 178.616 176.300 -0.140 0.000 0.990 671 D CA 1.929 55.830 54.000 -0.165 0.000 0.839 671 D CB -0.273 40.462 40.800 -0.110 0.000 0.948 671 D HN 0.562 nan 8.370 nan 0.000 0.460 672 S N -0.659 114.992 115.700 -0.082 0.000 2.425 672 S HA 0.107 4.783 4.470 0.344 0.000 0.225 672 S C 1.985 176.696 174.600 0.184 0.000 1.024 672 S CA 0.207 58.398 58.200 -0.014 0.000 0.951 672 S CB 0.292 63.374 63.200 -0.198 0.000 0.796 672 S HN 0.203 nan 8.310 nan 0.000 0.498 673 L N 0.585 121.883 121.223 0.124 0.000 2.253 673 L HA 0.175 4.721 4.340 0.344 0.000 0.205 673 L C 2.499 179.397 176.870 0.047 0.000 1.078 673 L CA 0.420 55.378 54.840 0.198 0.000 0.805 673 L CB -0.392 41.773 42.059 0.176 0.000 0.963 673 L HN 0.184 nan 8.230 nan 0.000 0.459 674 R N 1.066 121.403 120.500 -0.270 0.000 2.133 674 R HA -0.220 4.326 4.340 0.344 0.000 0.245 674 R C -0.584 175.628 176.300 -0.147 0.000 1.137 674 R CA 2.358 58.329 56.100 -0.215 0.000 0.947 674 R CB -1.330 28.779 30.300 -0.317 0.000 0.865 674 R HN 0.185 nan 8.270 nan 0.000 0.437 675 P HA -0.140 nan 4.420 nan 0.000 0.222 675 P C -0.182 176.722 177.300 -0.660 0.000 1.142 675 P CA 1.414 64.121 63.100 -0.655 0.000 0.788 675 P CB 0.013 31.031 31.700 -1.136 0.000 0.767 676 Y N -3.268 117.059 120.300 0.046 0.000 2.682 676 Y HA 0.231 4.983 4.550 0.337 0.000 0.251 676 Y C 1.900 177.833 175.900 0.054 0.000 1.172 676 Y CA -0.084 58.041 58.100 0.042 0.000 1.186 676 Y CB -1.116 37.367 38.460 0.038 0.000 1.216 676 Y HN -0.204 nan 8.280 nan 0.000 0.540 677 T N -0.477 114.175 114.554 0.163 0.000 2.684 677 T HA -0.179 4.377 4.350 0.344 0.000 0.267 677 T C 2.129 176.862 174.700 0.054 0.000 1.036 677 T CA 1.866 64.059 62.100 0.157 0.000 1.148 677 T CB -0.398 68.586 68.868 0.193 0.000 0.863 677 T HN 0.194 nan 8.240 nan 0.000 0.436 678 V N 1.465 121.396 119.914 0.028 0.000 2.261 678 V HA -0.229 4.097 4.120 0.344 0.000 0.246 678 V C 2.702 178.768 176.094 -0.047 0.000 1.047 678 V CA 2.036 64.320 62.300 -0.027 0.000 1.015 678 V CB -0.755 31.054 31.823 -0.023 0.000 0.642 678 V HN 0.512 nan 8.190 nan 0.000 0.446 679 Q N -0.353 119.450 119.800 0.005 0.000 2.096 679 Q HA -0.251 4.295 4.340 0.344 0.000 0.208 679 Q C 2.200 178.175 176.000 -0.041 0.000 0.993 679 Q CA 2.245 58.045 55.803 -0.005 0.000 0.862 679 Q CB -0.186 28.588 28.738 0.059 0.000 0.915 679 Q HN 0.622 nan 8.270 nan 0.000 0.416 680 L N -0.159 121.058 121.223 -0.010 0.000 2.072 680 L HA -0.093 4.453 4.340 0.344 0.000 0.205 680 L C 2.579 179.384 176.870 -0.108 0.000 1.079 680 L CA 0.904 55.717 54.840 -0.045 0.000 0.752 680 L CB -0.431 41.634 42.059 0.010 0.000 0.906 680 L HN 0.182 nan 8.230 nan 0.000 0.436 681 S N 0.100 115.736 115.700 -0.106 0.000 2.387 681 S HA -0.197 4.480 4.470 0.344 0.000 0.230 681 S C 1.811 176.274 174.600 -0.228 0.000 1.035 681 S CA 1.451 59.556 58.200 -0.159 0.000 1.014 681 S CB -0.146 62.966 63.200 -0.147 0.000 0.836 681 S HN 0.377 nan 8.310 nan 0.000 0.466 682 K N 0.444 120.670 120.400 -0.289 0.000 2.444 682 K HA 0.100 4.626 4.320 0.344 0.000 0.193 682 K C -0.068 176.404 176.600 -0.212 0.000 1.024 682 K CA 0.056 56.016 56.287 -0.545 0.000 1.077 682 K CB 0.171 32.289 32.500 -0.636 0.000 0.833 682 K HN 0.181 nan 8.250 nan 0.000 0.517 683 D N 0.795 121.096 120.400 -0.164 0.000 2.210 683 D HA 0.003 4.849 4.640 0.344 0.000 0.249 683 D C 0.828 176.899 176.300 -0.381 0.000 1.078 683 D CA -0.404 53.507 54.000 -0.148 0.000 0.875 683 D CB 1.521 42.245 40.800 -0.126 0.000 1.175 683 D HN -0.160 nan 8.370 nan 0.000 0.440 684 L N 4.511 125.474 121.223 -0.434 0.000 2.081 684 L HA -0.175 4.371 4.340 0.344 0.000 0.212 684 L C 1.118 177.737 176.870 -0.419 0.000 1.080 684 L CA 1.881 56.293 54.840 -0.713 0.000 0.754 684 L CB -0.360 41.550 42.059 -0.248 0.000 0.893 684 L HN 0.404 nan 8.230 nan 0.000 0.433 685 N N -0.641 117.918 118.700 -0.236 0.000 2.432 685 N HA 0.077 5.023 4.740 0.344 0.000 0.174 685 N C 1.740 177.178 175.510 -0.120 0.000 1.037 685 N CA 1.029 54.012 53.050 -0.112 0.000 0.892 685 N CB -0.431 37.991 38.487 -0.107 0.000 1.049 685 N HN 0.473 nan 8.380 nan 0.000 0.442 686 G N 1.878 110.577 108.800 -0.168 0.000 2.422 686 G HA2 -0.270 3.896 3.960 0.344 0.000 0.218 686 G HA3 -0.270 3.896 3.960 0.344 0.000 0.218 686 G C 1.380 176.177 174.900 -0.171 0.000 1.140 686 G CA 1.055 46.073 45.100 -0.138 0.000 0.775 686 G HN 0.571 nan 8.290 nan 0.000 0.545 687 N N -0.379 118.143 118.700 -0.295 0.000 2.289 687 N HA -0.169 4.777 4.740 0.344 0.000 0.184 687 N C 1.803 177.118 175.510 -0.324 0.000 1.016 687 N CA 1.411 54.263 53.050 -0.331 0.000 0.872 687 N CB -0.498 37.743 38.487 -0.411 0.000 0.973 687 N HN 0.353 nan 8.380 nan 0.000 0.433 688 H N -0.393 118.596 119.070 -0.135 0.000 2.428 688 H HA 0.066 4.833 4.556 0.353 0.000 0.296 688 H C 2.078 177.340 175.328 -0.110 0.000 1.062 688 H CA 1.110 57.088 56.048 -0.118 0.000 1.350 688 H CB -0.120 29.570 29.762 -0.120 0.000 1.403 688 H HN 0.154 nan 8.280 nan 0.000 0.533 689 V N 1.453 121.358 119.914 -0.015 0.000 2.295 689 V HA -0.207 4.119 4.120 0.344 0.000 0.246 689 V C 2.588 178.657 176.094 -0.043 0.000 1.049 689 V CA 1.119 63.386 62.300 -0.055 0.000 1.024 689 V CB -0.383 31.382 31.823 -0.096 0.000 0.648 689 V HN 0.245 nan 8.190 nan 0.000 0.447 690 I N 0.030 120.573 120.570 -0.045 0.000 2.208 690 I HA -0.275 4.101 4.170 0.344 0.000 0.245 690 I C 2.576 178.642 176.117 -0.086 0.000 1.097 690 I CA 1.623 62.898 61.300 -0.041 0.000 1.363 690 I CB -1.409 36.550 38.000 -0.068 0.000 1.051 690 I HN 0.463 nan 8.210 nan 0.000 0.413 691 Q N 0.080 119.824 119.800 -0.093 0.000 2.119 691 Q HA -0.240 4.306 4.340 0.344 0.000 0.201 691 Q C 2.186 178.115 176.000 -0.118 0.000 0.972 691 Q CA 1.302 57.046 55.803 -0.098 0.000 0.847 691 Q CB -0.162 28.546 28.738 -0.050 0.000 0.903 691 Q HN 0.228 nan 8.270 nan 0.000 0.433 692 K N 0.901 121.251 120.400 -0.085 0.000 2.103 692 K HA -0.126 4.400 4.320 0.344 0.000 0.207 692 K C 1.869 178.387 176.600 -0.137 0.000 1.048 692 K CA 1.329 57.556 56.287 -0.102 0.000 0.930 692 K CB -0.654 31.804 32.500 -0.070 0.000 0.716 692 K HN 0.203 nan 8.250 nan 0.000 0.444 693 C N 0.168 119.411 119.300 -0.095 0.000 2.413 693 C HA -0.079 4.587 4.460 0.344 0.000 0.276 693 C C 2.494 177.337 174.990 -0.245 0.000 1.248 693 C CA 0.821 59.807 59.018 -0.053 0.000 1.742 693 C CB -1.000 26.795 27.740 0.092 0.000 2.017 693 C HN 0.462 nan 8.230 nan 0.000 0.481 694 L N 0.129 121.110 121.223 -0.403 0.000 2.093 694 L HA -0.179 4.367 4.340 0.344 0.000 0.208 694 L C 2.702 178.991 176.870 -0.968 0.000 1.085 694 L CA 1.442 55.782 54.840 -0.834 0.000 0.755 694 L CB -0.739 41.031 42.059 -0.481 0.000 0.904 694 L HN 0.433 nan 8.230 nan 0.000 0.435 695 Q N -0.604 118.765 119.800 -0.719 0.000 2.291 695 Q HA -0.086 4.461 4.340 0.344 0.000 0.205 695 Q C 1.890 177.611 176.000 -0.464 0.000 0.970 695 Q CA 0.746 56.069 55.803 -0.799 0.000 0.876 695 Q CB 0.146 28.662 28.738 -0.371 0.000 0.935 695 Q HN 0.345 nan 8.270 nan 0.000 0.455 696 R N -0.634 119.678 120.500 -0.313 0.000 2.276 696 R HA 0.275 4.821 4.340 0.344 0.000 0.195 696 R C 0.739 177.008 176.300 -0.051 0.000 0.908 696 R CA 0.245 56.261 56.100 -0.139 0.000 1.083 696 R CB 0.336 30.588 30.300 -0.080 0.000 1.182 696 R HN 0.132 nan 8.270 nan 0.000 0.608 697 L N 1.542 122.754 121.223 -0.019 0.000 2.439 697 L HA 0.330 4.876 4.340 0.344 0.000 0.259 697 L C 0.486 177.573 176.870 0.361 0.000 1.129 697 L CA -0.619 54.329 54.840 0.179 0.000 0.803 697 L CB 0.518 42.756 42.059 0.298 0.000 1.161 697 L HN -0.215 nan 8.230 nan 0.000 0.462 698 K N 1.285 121.877 120.400 0.320 0.000 2.295 698 K HA 0.104 4.630 4.320 0.344 0.000 0.270 698 K C -1.636 175.090 176.600 0.210 0.000 1.011 698 K CA -1.394 55.064 56.287 0.286 0.000 0.953 698 K CB 0.725 33.296 32.500 0.119 0.000 0.956 698 K HN 0.249 nan 8.250 nan 0.000 0.477 699 P HA -0.207 nan 4.420 nan 0.000 0.217 699 P C 0.289 177.095 177.300 -0.823 0.000 1.148 699 P CA 1.403 63.754 63.100 -1.248 0.000 0.834 699 P CB 0.281 31.692 31.700 -0.482 0.000 0.783 700 E N -1.282 118.725 120.200 -0.322 0.000 2.150 700 E HA -0.108 4.448 4.350 0.344 0.000 0.193 700 E C 1.684 178.238 176.600 -0.078 0.000 0.985 700 E CA 0.871 57.165 56.400 -0.175 0.000 0.814 700 E CB -0.723 28.928 29.700 -0.081 0.000 0.752 700 E HN 0.280 nan 8.360 nan 0.000 0.466 701 N N -0.104 118.595 118.700 -0.002 0.000 2.376 701 N HA -0.049 4.897 4.740 0.344 0.000 0.177 701 N C 1.043 176.775 175.510 0.370 0.000 1.024 701 N CA 0.593 53.748 53.050 0.174 0.000 0.893 701 N CB 0.032 38.644 38.487 0.209 0.000 0.980 701 N HN 0.340 nan 8.380 nan 0.000 0.439 702 F N 0.210 120.281 119.950 0.200 0.000 2.693 702 F HA 0.407 5.139 4.527 0.342 0.000 0.303 702 F C 1.993 177.808 175.800 0.025 0.000 1.097 702 F CA -0.592 57.473 58.000 0.108 0.000 1.330 702 F CB -0.343 38.683 39.000 0.043 0.000 1.067 702 F HN -0.240 nan 8.300 nan 0.000 0.565 703 Q N 2.119 121.877 119.800 -0.071 0.000 2.133 703 Q HA -0.249 4.297 4.340 0.344 0.000 0.208 703 Q C 1.959 178.021 176.000 0.103 0.000 0.991 703 Q CA 2.932 58.727 55.803 -0.015 0.000 0.867 703 Q CB -0.836 27.878 28.738 -0.040 0.000 0.911 703 Q HN 0.661 nan 8.270 nan 0.000 0.417 704 F N -1.264 118.747 119.950 0.102 0.000 2.236 704 F HA -0.116 4.615 4.527 0.340 0.000 0.302 704 F C 1.592 177.455 175.800 0.104 0.000 1.073 704 F CA 0.987 59.038 58.000 0.084 0.000 1.336 704 F CB -0.642 38.393 39.000 0.058 0.000 1.040 704 F HN 0.090 nan 8.300 nan 0.000 0.507 705 I N -0.669 119.439 120.570 -0.770 0.000 2.233 705 I HA -0.209 4.167 4.170 0.344 0.000 0.243 705 I C 2.214 178.197 176.117 -0.223 0.000 1.093 705 I CA 1.253 62.217 61.300 -0.560 0.000 1.380 705 I CB -0.631 36.986 38.000 -0.638 0.000 1.067 705 I HN 0.048 nan 8.210 nan 0.000 0.413 706 F N 1.297 121.161 119.950 -0.143 0.000 2.171 706 F HA -0.240 4.498 4.527 0.351 0.000 0.300 706 F C 2.245 178.019 175.800 -0.043 0.000 1.090 706 F CA 1.502 59.464 58.000 -0.063 0.000 1.293 706 F CB -0.477 38.497 39.000 -0.043 0.000 1.013 706 F HN 0.112 nan 8.300 nan 0.000 0.486 707 D N 0.043 120.533 120.400 0.149 0.000 2.097 707 D HA -0.148 4.698 4.640 0.344 0.000 0.195 707 D C 2.374 178.709 176.300 0.059 0.000 0.989 707 D CA 1.503 55.562 54.000 0.099 0.000 0.827 707 D CB -0.760 40.101 40.800 0.102 0.000 0.966 707 D HN 0.229 nan 8.370 nan 0.000 0.456 708 A N 0.653 123.500 122.820 0.046 0.000 1.933 708 A HA -0.124 4.402 4.320 0.344 0.000 0.218 708 A C 2.382 179.960 177.584 -0.009 0.000 1.175 708 A CA 0.854 52.907 52.037 0.026 0.000 0.628 708 A CB -0.685 18.340 19.000 0.041 0.000 0.814 708 A HN 0.192 nan 8.150 nan 0.000 0.444 709 I N -0.365 120.180 120.570 -0.042 0.000 2.252 709 I HA -0.204 4.172 4.170 0.344 0.000 0.245 709 I C 2.563 178.667 176.117 -0.021 0.000 1.102 709 I CA 1.280 62.542 61.300 -0.063 0.000 1.385 709 I CB -0.286 37.630 38.000 -0.140 0.000 1.064 709 I HN 0.218 nan 8.210 nan 0.000 0.414 710 S N 0.508 116.215 115.700 0.011 0.000 2.407 710 S HA -0.223 4.453 4.470 0.344 0.000 0.235 710 S C 1.357 175.968 174.600 0.018 0.000 1.036 710 S CA 1.607 59.825 58.200 0.029 0.000 1.013 710 S CB -0.280 62.951 63.200 0.052 0.000 0.820 710 S HN 0.466 nan 8.310 nan 0.000 0.476 711 D N 0.118 120.525 120.400 0.013 0.000 2.366 711 D HA 0.151 4.997 4.640 0.344 0.000 0.205 711 D C 0.437 176.740 176.300 0.005 0.000 1.022 711 D CA 0.392 54.399 54.000 0.011 0.000 0.868 711 D CB 0.273 41.081 40.800 0.013 0.000 0.953 711 D HN 0.234 nan 8.370 nan 0.000 0.514 712 S N -0.036 115.663 115.700 -0.003 0.000 2.668 712 S HA 0.080 4.756 4.470 0.344 0.000 0.244 712 S C 1.219 175.813 174.600 -0.011 0.000 1.140 712 S CA -0.522 57.674 58.200 -0.006 0.000 1.134 712 S CB 0.216 63.408 63.200 -0.013 0.000 0.954 712 S HN 0.243 nan 8.310 nan 0.000 0.490 713 C N 0.926 120.222 119.300 -0.006 0.000 2.432 713 C HA -0.062 4.604 4.460 0.344 0.000 0.277 713 C C 2.405 177.393 174.990 -0.003 0.000 1.249 713 C CA 0.952 59.965 59.018 -0.010 0.000 1.725 713 C CB -0.927 26.812 27.740 -0.003 0.000 2.028 713 C HN 0.716 nan 8.230 nan 0.000 0.477 714 I N 2.460 123.034 120.570 0.006 0.000 2.142 714 I HA -0.168 4.208 4.170 0.344 0.000 0.240 714 I C 2.230 178.360 176.117 0.023 0.000 1.078 714 I CA 2.650 63.959 61.300 0.014 0.000 1.343 714 I CB -0.710 37.300 38.000 0.016 0.000 1.046 714 I HN 0.526 nan 8.210 nan 0.000 0.405 715 D N 0.102 120.515 120.400 0.023 0.000 2.219 715 D HA -0.203 4.644 4.640 0.344 0.000 0.205 715 D C 2.285 178.612 176.300 0.045 0.000 0.970 715 D CA 1.435 55.459 54.000 0.040 0.000 0.851 715 D CB -0.690 40.131 40.800 0.035 0.000 0.943 715 D HN 0.485 nan 8.370 nan 0.000 0.488 716 I N 0.936 121.509 120.570 0.004 0.000 2.406 716 I HA -0.125 4.251 4.170 0.344 0.000 0.249 716 I C 2.600 178.716 176.117 -0.001 0.000 1.122 716 I CA 0.786 62.071 61.300 -0.025 0.000 1.431 716 I CB -0.031 37.929 38.000 -0.067 0.000 1.087 716 I HN -0.023 nan 8.210 nan 0.000 0.424 717 A N 0.193 123.016 122.820 0.005 0.000 1.933 717 A HA -0.193 4.333 4.320 0.344 0.000 0.218 717 A C 2.095 179.712 177.584 0.055 0.000 1.175 717 A CA 2.132 54.179 52.037 0.017 0.000 0.628 717 A CB -0.987 18.019 19.000 0.011 0.000 0.814 717 A HN 0.491 nan 8.150 nan 0.000 0.444 718 T N -3.288 111.308 114.554 0.070 0.000 3.206 718 T HA 0.164 4.720 4.350 0.344 0.000 0.253 718 T C 0.354 175.129 174.700 0.125 0.000 1.042 718 T CA -0.252 61.912 62.100 0.107 0.000 0.931 718 T CB -0.438 68.474 68.868 0.074 0.000 1.029 718 T HN 0.478 nan 8.240 nan 0.000 0.564 719 H N 1.230 120.259 119.070 -0.069 0.000 2.463 719 H HA 0.414 4.957 4.556 -0.023 0.000 0.332 719 H C 1.297 176.250 175.328 -0.626 0.000 1.127 719 H CA -0.772 55.126 56.048 -0.249 0.000 1.238 719 H CB 1.707 31.360 29.762 -0.182 0.000 1.478 719 H HN 0.115 nan 8.280 nan 0.000 0.499 720 R N 2.178 121.801 120.500 -1.461 0.000 2.103 720 R HA -0.176 4.370 4.340 0.344 0.000 0.242 720 R C 0.849 176.635 176.300 -0.857 0.000 1.142 720 R CA 1.854 56.839 56.100 -1.859 0.000 0.960 720 R CB 0.055 29.311 30.300 -1.740 0.000 0.858 720 R HN 0.657 nan 8.270 nan 0.000 0.439 721 H N -2.127 116.891 119.070 -0.086 0.000 2.506 721 H HA 0.162 4.909 4.556 0.318 0.000 0.289 721 H C 1.976 177.227 175.328 -0.129 0.000 1.009 721 H CA 0.855 56.836 56.048 -0.111 0.000 1.303 721 H CB -0.392 29.302 29.762 -0.112 0.000 1.453 721 H HN 0.413 nan 8.280 nan 0.000 0.526 722 G N 1.164 109.977 108.800 0.021 0.000 2.475 722 G HA2 -0.305 3.861 3.960 0.344 0.000 0.220 722 G HA3 -0.305 3.861 3.960 0.344 0.000 0.220 722 G C 1.989 176.845 174.900 -0.074 0.000 1.125 722 G CA 1.347 46.396 45.100 -0.085 0.000 0.755 722 G HN 0.601 nan 8.290 nan 0.000 0.565 723 C N -0.938 118.324 119.300 -0.063 0.000 2.446 723 C HA 0.087 4.753 4.460 0.344 0.000 0.279 723 C C 2.799 177.729 174.990 -0.100 0.000 1.366 723 C CA 0.679 59.666 59.018 -0.051 0.000 1.763 723 C CB -1.489 26.261 27.740 0.015 0.000 1.929 723 C HN 0.410 nan 8.230 nan 0.000 0.509 724 C N 0.683 119.912 119.300 -0.119 0.000 2.467 724 C HA 0.030 4.696 4.460 0.344 0.000 0.279 724 C C 2.945 177.847 174.990 -0.147 0.000 1.347 724 C CA 1.055 59.985 59.018 -0.146 0.000 1.748 724 C CB -1.192 26.476 27.740 -0.119 0.000 1.977 724 C HN 0.591 nan 8.230 nan 0.000 0.501 725 V N 0.737 120.567 119.914 -0.141 0.000 2.453 725 V HA -0.149 4.177 4.120 0.344 0.000 0.247 725 V C 2.327 178.322 176.094 -0.165 0.000 1.048 725 V CA 1.511 63.719 62.300 -0.154 0.000 1.049 725 V CB -0.533 31.191 31.823 -0.166 0.000 0.672 725 V HN 0.394 nan 8.190 nan 0.000 0.457 726 L N -0.237 120.896 121.223 -0.149 0.000 2.042 726 L HA -0.241 4.305 4.340 0.344 0.000 0.210 726 L C 2.523 179.339 176.870 -0.091 0.000 1.076 726 L CA 1.934 56.692 54.840 -0.136 0.000 0.749 726 L CB -0.923 41.084 42.059 -0.088 0.000 0.893 726 L HN 0.376 nan 8.230 nan 0.000 0.432 727 Q N -1.579 118.148 119.800 -0.122 0.000 2.167 727 Q HA -0.191 4.355 4.340 0.344 0.000 0.202 727 Q C 2.305 178.289 176.000 -0.026 0.000 0.970 727 Q CA 0.785 56.494 55.803 -0.158 0.000 0.855 727 Q CB -0.075 28.285 28.738 -0.629 0.000 0.911 727 Q HN 0.193 nan 8.270 nan 0.000 0.438 728 R N 0.389 120.855 120.500 -0.057 0.000 2.115 728 R HA -0.057 4.489 4.340 0.344 0.000 0.230 728 R C 2.007 178.354 176.300 0.079 0.000 1.111 728 R CA 1.062 57.181 56.100 0.030 0.000 0.976 728 R CB -0.858 29.438 30.300 -0.005 0.000 0.870 728 R HN 0.291 nan 8.270 nan 0.000 0.445 729 C N -0.203 119.082 119.300 -0.026 0.000 2.429 729 C HA -0.039 4.627 4.460 0.344 0.000 0.277 729 C C 2.422 177.559 174.990 0.245 0.000 1.262 729 C CA 0.635 59.640 59.018 -0.023 0.000 1.733 729 C CB -0.989 26.449 27.740 -0.504 0.000 2.010 729 C HN 0.442 nan 8.230 nan 0.000 0.483 730 L N 0.395 121.721 121.223 0.172 0.000 2.376 730 L HA -0.085 4.461 4.340 0.344 0.000 0.219 730 L C 1.996 178.937 176.870 0.118 0.000 1.133 730 L CA 1.047 55.995 54.840 0.181 0.000 0.816 730 L CB -0.630 41.541 42.059 0.185 0.000 0.933 730 L HN 0.332 nan 8.230 nan 0.000 0.449 731 D N -0.984 119.466 120.400 0.083 0.000 2.162 731 D HA -0.107 4.739 4.640 0.344 0.000 0.203 731 D C 1.925 178.044 176.300 -0.302 0.000 0.967 731 D CA 1.266 55.175 54.000 -0.151 0.000 0.840 731 D CB 0.151 40.778 40.800 -0.289 0.000 0.972 731 D HN 0.356 nan 8.370 nan 0.000 0.482 732 H N -1.246 117.893 119.070 0.115 0.000 3.241 732 H HA 0.293 5.055 4.556 0.342 0.000 0.260 732 H C 0.990 176.492 175.328 0.290 0.000 1.084 732 H CA 0.096 56.209 56.048 0.108 0.000 1.203 732 H CB 0.402 30.110 29.762 -0.090 0.000 1.524 732 H HN -0.060 nan 8.280 nan 0.000 0.521 733 G N 1.495 110.580 108.800 0.475 0.000 2.414 733 G HA2 0.031 4.197 3.960 0.344 0.000 0.236 733 G HA3 0.031 4.197 3.960 0.344 0.000 0.236 733 G C 0.201 175.192 174.900 0.152 0.000 1.293 733 G CA 0.018 45.370 45.100 0.420 0.000 0.869 733 G HN 0.041 nan 8.290 nan 0.000 0.556 734 T N 1.798 116.348 114.554 -0.006 0.000 2.939 734 T HA 0.036 4.592 4.350 0.344 0.000 0.319 734 T C 2.100 176.764 174.700 -0.059 0.000 1.082 734 T CA 0.692 62.756 62.100 -0.060 0.000 1.133 734 T CB 0.545 69.316 68.868 -0.161 0.000 1.019 734 T HN 0.568 nan 8.240 nan 0.000 0.548 735 T N 2.431 116.972 114.554 -0.022 0.000 2.685 735 T HA -0.185 4.371 4.350 0.344 0.000 0.268 735 T C 1.925 176.618 174.700 -0.011 0.000 1.034 735 T CA 1.835 63.935 62.100 0.001 0.000 1.149 735 T CB -0.233 68.639 68.868 0.007 0.000 0.860 735 T HN 0.760 nan 8.240 nan 0.000 0.449 736 E N 0.568 120.738 120.200 -0.051 0.000 2.077 736 E HA -0.196 4.360 4.350 0.344 0.000 0.193 736 E C 2.322 178.857 176.600 -0.108 0.000 0.989 736 E CA 1.154 57.517 56.400 -0.061 0.000 0.800 736 E CB -0.047 29.606 29.700 -0.078 0.000 0.746 736 E HN 0.558 nan 8.360 nan 0.000 0.452 737 Q N -0.335 119.320 119.800 -0.241 0.000 2.020 737 Q HA -0.168 4.379 4.340 0.344 0.000 0.202 737 Q C 2.462 178.354 176.000 -0.179 0.000 0.982 737 Q CA 1.885 57.405 55.803 -0.472 0.000 0.838 737 Q CB -0.125 27.930 28.738 -1.138 0.000 0.899 737 Q HN 0.423 nan 8.270 nan 0.000 0.423 738 C N 0.718 119.992 119.300 -0.042 0.000 2.422 738 C HA -0.116 4.550 4.460 0.344 0.000 0.279 738 C C 2.027 177.045 174.990 0.047 0.000 1.305 738 C CA 0.470 59.555 59.018 0.113 0.000 1.757 738 C CB -0.781 27.022 27.740 0.104 0.000 1.962 738 C HN 0.514 nan 8.230 nan 0.000 0.499 739 D N 1.037 121.481 120.400 0.075 0.000 2.084 739 D HA -0.081 4.765 4.640 0.344 0.000 0.196 739 D C 1.982 178.343 176.300 0.101 0.000 0.985 739 D CA 1.100 55.200 54.000 0.167 0.000 0.826 739 D CB -0.578 40.343 40.800 0.202 0.000 0.978 739 D HN 0.361 nan 8.370 nan 0.000 0.456 740 N N 0.389 119.129 118.700 0.066 0.000 2.205 740 N HA -0.132 4.814 4.740 0.344 0.000 0.186 740 N C 1.761 177.307 175.510 0.060 0.000 1.015 740 N CA 0.345 53.432 53.050 0.061 0.000 0.862 740 N CB -0.300 38.209 38.487 0.038 0.000 0.986 740 N HN 0.173 nan 8.380 nan 0.000 0.429 741 L N 0.611 121.883 121.223 0.081 0.000 2.044 741 L HA -0.018 4.528 4.340 0.344 0.000 0.205 741 L C 2.094 178.930 176.870 -0.056 0.000 1.075 741 L CA 1.473 56.359 54.840 0.076 0.000 0.747 741 L CB -0.896 41.282 42.059 0.198 0.000 0.903 741 L HN 0.109 nan 8.230 nan 0.000 0.435 742 C N 0.033 119.204 119.300 -0.214 0.000 2.435 742 C HA -0.108 4.558 4.460 0.344 0.000 0.279 742 C C 2.318 177.117 174.990 -0.318 0.000 1.321 742 C CA 0.536 59.253 59.018 -0.501 0.000 1.752 742 C CB -1.084 25.835 27.740 -1.369 0.000 1.959 742 C HN 0.575 nan 8.230 nan 0.000 0.500 743 D N 1.165 121.507 120.400 -0.097 0.000 2.106 743 D HA -0.135 4.711 4.640 0.344 0.000 0.191 743 D C 2.189 178.517 176.300 0.046 0.000 0.997 743 D CA 1.264 55.321 54.000 0.094 0.000 0.834 743 D CB -0.379 40.497 40.800 0.127 0.000 0.956 743 D HN 0.539 nan 8.370 nan 0.000 0.448 744 K N 0.281 120.694 120.400 0.020 0.000 2.032 744 K HA -0.089 4.437 4.320 0.344 0.000 0.209 744 K C 2.446 179.051 176.600 0.009 0.000 1.048 744 K CA 0.662 56.961 56.287 0.020 0.000 0.927 744 K CB -0.384 32.128 32.500 0.019 0.000 0.712 744 K HN 0.197 nan 8.250 nan 0.000 0.441 745 L N 0.782 121.995 121.223 -0.016 0.000 2.042 745 L HA -0.202 4.344 4.340 0.344 0.000 0.210 745 L C 2.523 179.396 176.870 0.005 0.000 1.076 745 L CA 0.636 55.466 54.840 -0.017 0.000 0.749 745 L CB -0.455 41.577 42.059 -0.046 0.000 0.893 745 L HN 0.129 nan 8.230 nan 0.000 0.432 746 L N 0.165 121.399 121.223 0.017 0.000 2.141 746 L HA -0.080 4.466 4.340 0.344 0.000 0.209 746 L C 2.540 179.450 176.870 0.066 0.000 1.094 746 L CA 1.636 56.518 54.840 0.070 0.000 0.763 746 L CB -0.533 41.616 42.059 0.149 0.000 0.908 746 L HN 0.142 nan 8.230 nan 0.000 0.437 747 A N -1.167 121.685 122.820 0.055 0.000 2.172 747 A HA -0.020 4.506 4.320 0.344 0.000 0.216 747 A C 1.801 179.404 177.584 0.032 0.000 1.154 747 A CA 1.344 53.409 52.037 0.046 0.000 0.701 747 A CB -0.547 18.478 19.000 0.041 0.000 0.789 747 A HN 0.482 nan 8.150 nan 0.000 0.465 748 L N -1.581 119.658 121.223 0.026 0.000 3.069 748 L HA 0.166 4.712 4.340 0.344 0.000 0.271 748 L C 1.672 178.549 176.870 0.012 0.000 1.201 748 L CA -0.176 54.674 54.840 0.016 0.000 1.015 748 L CB 0.727 42.794 42.059 0.013 0.000 1.371 748 L HN 0.134 nan 8.230 nan 0.000 0.574 749 V N 0.522 120.448 119.914 0.019 0.000 2.469 749 V HA -0.290 4.036 4.120 0.344 0.000 0.251 749 V C 1.916 178.006 176.094 -0.006 0.000 1.064 749 V CA 2.293 64.601 62.300 0.013 0.000 1.066 749 V CB 0.046 31.888 31.823 0.032 0.000 0.667 749 V HN 0.479 nan 8.190 nan 0.000 0.461 750 D N -0.120 120.275 120.400 -0.008 0.000 2.087 750 D HA -0.165 4.682 4.640 0.344 0.000 0.192 750 D C 2.281 178.558 176.300 -0.039 0.000 0.993 750 D CA 1.552 55.536 54.000 -0.027 0.000 0.828 750 D CB -0.277 40.511 40.800 -0.020 0.000 0.968 750 D HN 0.421 nan 8.370 nan 0.000 0.448 751 K N 0.194 120.581 120.400 -0.022 0.000 2.032 751 K HA -0.092 4.434 4.320 0.344 0.000 0.209 751 K C 2.372 178.957 176.600 -0.025 0.000 1.048 751 K CA 0.712 56.987 56.287 -0.019 0.000 0.927 751 K CB -0.393 32.105 32.500 -0.003 0.000 0.712 751 K HN 0.196 nan 8.250 nan 0.000 0.441 752 L N 0.707 121.918 121.223 -0.020 0.000 2.083 752 L HA -0.174 4.372 4.340 0.344 0.000 0.209 752 L C 2.444 179.285 176.870 -0.047 0.000 1.083 752 L CA 1.249 56.075 54.840 -0.023 0.000 0.752 752 L CB -0.866 41.188 42.059 -0.008 0.000 0.899 752 L HN 0.216 nan 8.230 nan 0.000 0.433 753 T N 0.259 114.779 114.554 -0.056 0.000 2.788 753 T HA -0.104 4.453 4.350 0.344 0.000 0.268 753 T C 1.812 176.454 174.700 -0.096 0.000 1.044 753 T CA 1.081 63.136 62.100 -0.077 0.000 1.139 753 T CB -0.108 68.711 68.868 -0.081 0.000 0.867 753 T HN 0.233 nan 8.240 nan 0.000 0.454 754 L N 0.521 121.670 121.223 -0.124 0.000 2.591 754 L HA 0.231 4.777 4.340 0.344 0.000 0.228 754 L C 0.632 177.594 176.870 0.152 0.000 1.133 754 L CA 0.059 54.824 54.840 -0.126 0.000 0.880 754 L CB -0.214 41.697 42.059 -0.246 0.000 1.033 754 L HN 0.218 nan 8.230 nan 0.000 0.450 755 D N -0.190 120.202 120.400 -0.012 0.000 2.255 755 D HA 0.137 4.983 4.640 0.344 0.000 0.249 755 D C -1.531 174.449 176.300 -0.534 0.000 1.078 755 D CA -1.764 52.156 54.000 -0.135 0.000 0.896 755 D CB 1.826 42.574 40.800 -0.087 0.000 1.194 755 D HN -0.227 nan 8.370 nan 0.000 0.429 756 P HA -0.142 nan 4.420 nan 0.000 0.216 756 P C 0.402 176.996 177.300 -1.177 0.000 1.153 756 P CA 1.378 63.387 63.100 -1.818 0.000 0.858 756 P CB 0.073 30.859 31.700 -1.524 0.000 0.789 757 F N -1.853 117.917 119.950 -0.299 0.000 2.559 757 F HA 0.325 5.074 4.527 0.369 0.000 0.286 757 F C 2.524 178.303 175.800 -0.035 0.000 1.108 757 F CA 0.617 58.570 58.000 -0.078 0.000 1.436 757 F CB -1.503 37.434 39.000 -0.106 0.000 1.130 757 F HN -0.136 nan 8.300 nan 0.000 0.584 758 G N 1.085 109.909 108.800 0.040 0.000 2.432 758 G HA2 -0.340 3.826 3.960 0.344 0.000 0.219 758 G HA3 -0.340 3.826 3.960 0.344 0.000 0.219 758 G C 1.355 176.241 174.900 -0.023 0.000 1.135 758 G CA 1.227 46.339 45.100 0.019 0.000 0.767 758 G HN 0.527 nan 8.290 nan 0.000 0.550 759 N N -0.930 117.688 118.700 -0.136 0.000 2.289 759 N HA -0.160 4.786 4.740 0.344 0.000 0.184 759 N C 1.759 177.159 175.510 -0.183 0.000 1.016 759 N CA 1.216 54.154 53.050 -0.188 0.000 0.872 759 N CB -0.490 37.827 38.487 -0.284 0.000 0.973 759 N HN 0.389 nan 8.380 nan 0.000 0.433 760 Y N 0.185 120.481 120.300 -0.007 0.000 2.314 760 Y HA 0.060 4.813 4.550 0.338 0.000 0.293 760 Y C 2.387 178.317 175.900 0.051 0.000 1.129 760 Y CA 0.492 58.605 58.100 0.021 0.000 1.201 760 Y CB -0.303 38.158 38.460 0.002 0.000 0.999 760 Y HN -0.020 nan 8.280 nan 0.000 0.541 761 V N -1.033 118.984 119.914 0.172 0.000 2.343 761 V HA -0.259 4.068 4.120 0.344 0.000 0.247 761 V C 2.204 178.374 176.094 0.127 0.000 1.051 761 V CA 1.642 64.021 62.300 0.132 0.000 1.036 761 V CB -0.873 30.993 31.823 0.071 0.000 0.654 761 V HN 0.223 nan 8.190 nan 0.000 0.451 762 V N -0.318 119.642 119.914 0.077 0.000 2.407 762 V HA -0.309 4.017 4.120 0.344 0.000 0.248 762 V C 2.437 178.579 176.094 0.080 0.000 1.055 762 V CA 1.966 64.300 62.300 0.057 0.000 1.049 762 V CB -0.778 31.057 31.823 0.021 0.000 0.662 762 V HN 0.599 nan 8.190 nan 0.000 0.455 763 Q N -1.388 118.473 119.800 0.100 0.000 2.119 763 Q HA -0.207 4.339 4.340 0.344 0.000 0.201 763 Q C 2.215 178.316 176.000 0.168 0.000 0.972 763 Q CA 1.791 57.667 55.803 0.122 0.000 0.847 763 Q CB -0.235 28.589 28.738 0.143 0.000 0.903 763 Q HN 0.715 nan 8.270 nan 0.000 0.433 764 Y N 1.157 121.494 120.300 0.062 0.000 2.293 764 Y HA -0.145 4.614 4.550 0.348 0.000 0.291 764 Y C 1.838 177.754 175.900 0.027 0.000 1.137 764 Y CA 0.769 58.897 58.100 0.047 0.000 1.202 764 Y CB -0.054 38.432 38.460 0.043 0.000 0.990 764 Y HN 0.035 nan 8.280 nan 0.000 0.537 765 I N -0.542 120.065 120.570 0.062 0.000 2.208 765 I HA -0.367 4.009 4.170 0.344 0.000 0.245 765 I C 2.180 178.277 176.117 -0.034 0.000 1.097 765 I CA 1.611 62.907 61.300 -0.007 0.000 1.363 765 I CB -0.411 37.605 38.000 0.026 0.000 1.051 765 I HN 0.173 nan 8.210 nan 0.000 0.413 766 I N -0.027 120.546 120.570 0.005 0.000 2.202 766 I HA -0.240 4.137 4.170 0.344 0.000 0.242 766 I C 2.571 178.667 176.117 -0.034 0.000 1.091 766 I CA 1.365 62.675 61.300 0.018 0.000 1.368 766 I CB -0.762 37.270 38.000 0.052 0.000 1.058 766 I HN 0.207 nan 8.210 nan 0.000 0.410 767 T N 1.022 115.533 114.554 -0.072 0.000 2.653 767 T HA -0.223 4.333 4.350 0.344 0.000 0.268 767 T C 2.015 176.580 174.700 -0.224 0.000 1.035 767 T CA 1.456 63.477 62.100 -0.132 0.000 1.154 767 T CB -0.140 68.622 68.868 -0.176 0.000 0.862 767 T HN 0.199 nan 8.240 nan 0.000 0.441 768 K N 0.842 121.040 120.400 -0.336 0.000 2.025 768 K HA -0.019 4.508 4.320 0.344 0.000 0.207 768 K C 2.411 178.881 176.600 -0.217 0.000 1.049 768 K CA 1.148 57.247 56.287 -0.315 0.000 0.933 768 K CB -0.296 31.998 32.500 -0.342 0.000 0.714 768 K HN 0.508 nan 8.250 nan 0.000 0.438 769 E N 0.433 120.515 120.200 -0.197 0.000 2.118 769 E HA -0.170 4.386 4.350 0.344 0.000 0.195 769 E C 1.926 178.243 176.600 -0.470 0.000 0.992 769 E CA 1.057 57.282 56.400 -0.291 0.000 0.804 769 E CB -0.065 29.497 29.700 -0.229 0.000 0.741 769 E HN 0.271 nan 8.360 nan 0.000 0.458 770 A N 1.400 124.062 122.820 -0.263 0.000 1.969 770 A HA -0.213 4.313 4.320 0.344 0.000 0.218 770 A C 1.902 179.413 177.584 -0.122 0.000 1.169 770 A CA 1.195 53.154 52.037 -0.130 0.000 0.635 770 A CB -0.326 18.712 19.000 0.063 0.000 0.810 770 A HN 0.165 nan 8.150 nan 0.000 0.445 771 E N -0.105 120.016 120.200 -0.132 0.000 2.070 771 E HA -0.224 4.332 4.350 0.344 0.000 0.197 771 E C 1.800 178.337 176.600 -0.105 0.000 1.004 771 E CA 1.661 58.001 56.400 -0.100 0.000 0.805 771 E CB -0.139 29.494 29.700 -0.113 0.000 0.744 771 E HN 0.611 nan 8.360 nan 0.000 0.451 772 K N -0.200 120.105 120.400 -0.159 0.000 2.400 772 K HA 0.050 4.577 4.320 0.344 0.000 0.194 772 K C 0.101 176.611 176.600 -0.151 0.000 1.033 772 K CA 0.449 56.653 56.287 -0.139 0.000 1.021 772 K CB 0.160 32.575 32.500 -0.143 0.000 0.808 772 K HN 0.108 nan 8.250 nan 0.000 0.505 773 N N 0.708 119.267 118.700 -0.235 0.000 2.776 773 N HA -0.194 4.752 4.740 0.344 0.000 0.250 773 N C -0.811 174.583 175.510 -0.192 0.000 1.112 773 N CA 0.649 53.609 53.050 -0.149 0.000 0.733 773 N CB -0.788 37.715 38.487 0.027 0.000 1.097 773 N HN 0.095 nan 8.380 nan 0.000 0.558 774 K N 0.841 120.981 120.400 -0.433 0.000 2.535 774 K HA 0.368 4.895 4.320 0.344 0.000 0.253 774 K C -1.550 174.823 176.600 -0.378 0.000 0.953 774 K CA -0.532 55.617 56.287 -0.230 0.000 0.863 774 K CB 0.708 33.135 32.500 -0.121 0.000 1.111 774 K HN 0.040 nan 8.250 nan 0.000 0.431 775 Y N 2.350 122.667 120.300 0.029 0.000 2.331 775 Y HA 0.204 4.960 4.550 0.343 0.000 0.338 775 Y C 0.520 176.463 175.900 0.072 0.000 0.976 775 Y CA -0.477 57.620 58.100 -0.005 0.000 1.137 775 Y CB 1.520 39.906 38.460 -0.124 0.000 1.172 775 Y HN 0.706 nan 8.280 nan 0.000 0.478 776 D N 1.101 121.566 120.400 0.109 0.000 3.093 776 D HA -0.060 4.786 4.640 0.344 0.000 0.206 776 D C 1.196 177.454 176.300 -0.070 0.000 1.512 776 D CA 0.552 54.541 54.000 -0.018 0.000 1.420 776 D CB -0.363 40.312 40.800 -0.209 0.000 1.166 776 D HN 0.431 nan 8.370 nan 0.000 0.285 777 Y N 1.111 121.452 120.300 0.069 0.000 2.373 777 Y HA 0.036 4.795 4.550 0.347 0.000 0.293 777 Y C 2.471 178.406 175.900 0.058 0.000 1.129 777 Y CA 1.461 59.599 58.100 0.063 0.000 1.226 777 Y CB -0.558 37.928 38.460 0.044 0.000 1.000 777 Y HN 0.058 nan 8.280 nan 0.000 0.549 778 T N -0.951 113.694 114.554 0.152 0.000 2.635 778 T HA -0.262 4.294 4.350 0.344 0.000 0.267 778 T C 1.419 176.134 174.700 0.026 0.000 1.040 778 T CA 2.259 64.395 62.100 0.061 0.000 1.156 778 T CB -0.499 68.394 68.868 0.041 0.000 0.863 778 T HN 0.523 nan 8.240 nan 0.000 0.430 779 H N 0.631 119.772 119.070 0.118 0.000 2.387 779 H HA 0.055 4.818 4.556 0.344 0.000 0.299 779 H C 2.454 177.835 175.328 0.089 0.000 1.090 779 H CA 1.099 57.191 56.048 0.073 0.000 1.332 779 H CB 0.073 29.854 29.762 0.032 0.000 1.386 779 H HN 0.275 nan 8.280 nan 0.000 0.516 780 K N 0.264 120.782 120.400 0.196 0.000 2.097 780 K HA -0.080 4.446 4.320 0.344 0.000 0.205 780 K C 1.997 178.715 176.600 0.198 0.000 1.050 780 K CA 1.098 57.489 56.287 0.173 0.000 0.938 780 K CB 0.070 32.650 32.500 0.134 0.000 0.718 780 K HN 0.267 nan 8.250 nan 0.000 0.442 781 I N 0.582 121.255 120.570 0.173 0.000 2.163 781 I HA -0.277 4.099 4.170 0.344 0.000 0.240 781 I C 2.218 178.401 176.117 0.110 0.000 1.081 781 I CA 1.049 62.426 61.300 0.130 0.000 1.353 781 I CB -0.350 37.715 38.000 0.107 0.000 1.054 781 I HN -0.093 nan 8.210 nan 0.000 0.407 782 V N 0.623 120.606 119.914 0.115 0.000 2.282 782 V HA -0.377 3.949 4.120 0.344 0.000 0.249 782 V C 2.538 178.696 176.094 0.107 0.000 1.057 782 V CA 2.554 64.913 62.300 0.097 0.000 1.032 782 V CB -1.060 30.825 31.823 0.104 0.000 0.645 782 V HN 0.518 nan 8.190 nan 0.000 0.447 783 H N -0.350 118.759 119.070 0.066 0.000 2.426 783 H HA -0.149 4.613 4.556 0.343 0.000 0.298 783 H C 1.944 177.295 175.328 0.038 0.000 1.107 783 H CA 1.935 58.013 56.048 0.050 0.000 1.298 783 H CB -0.131 29.663 29.762 0.052 0.000 1.377 783 H HN 0.382 nan 8.280 nan 0.000 0.519 784 L N -0.684 120.537 121.223 -0.003 0.000 2.209 784 L HA -0.006 4.540 4.340 0.344 0.000 0.207 784 L C 1.899 178.730 176.870 -0.064 0.000 1.094 784 L CA 0.523 55.330 54.840 -0.056 0.000 0.790 784 L CB 0.058 42.141 42.059 0.040 0.000 0.932 784 L HN 0.300 nan 8.230 nan 0.000 0.447 785 L N -1.103 120.102 121.223 -0.030 0.000 2.463 785 L HA 0.010 4.556 4.340 0.344 0.000 0.219 785 L C 2.351 179.201 176.870 -0.032 0.000 1.088 785 L CA 0.192 55.015 54.840 -0.029 0.000 0.849 785 L CB -0.272 41.781 42.059 -0.011 0.000 1.012 785 L HN 0.132 nan 8.230 nan 0.000 0.468 786 K N 1.514 121.895 120.400 -0.032 0.000 2.074 786 K HA -0.169 4.357 4.320 0.344 0.000 0.209 786 K C -0.740 175.840 176.600 -0.033 0.000 1.048 786 K CA 1.628 57.902 56.287 -0.022 0.000 0.926 786 K CB -0.697 31.796 32.500 -0.011 0.000 0.713 786 K HN 0.135 nan 8.250 nan 0.000 0.444 787 P HA -0.111 nan 4.420 nan 0.000 0.234 787 P C -0.384 176.895 177.300 -0.035 0.000 1.162 787 P CA 1.115 64.184 63.100 -0.051 0.000 0.759 787 P CB 0.126 31.780 31.700 -0.078 0.000 0.813 788 R N -2.094 118.388 120.500 -0.031 0.000 2.616 788 R HA 0.391 4.937 4.340 0.344 0.000 0.427 788 R C 1.467 177.758 176.300 -0.014 0.000 1.030 788 R CA 0.059 56.145 56.100 -0.024 0.000 1.133 788 R CB 0.116 30.396 30.300 -0.034 0.000 1.444 788 R HN 0.013 nan 8.270 nan 0.000 0.578 789 A N 1.975 124.790 122.820 -0.008 0.000 1.903 789 A HA -0.199 4.328 4.320 0.344 0.000 0.219 789 A C 1.987 179.577 177.584 0.010 0.000 1.191 789 A CA 1.377 53.416 52.037 0.002 0.000 0.638 789 A CB -0.243 18.761 19.000 0.006 0.000 0.823 789 A HN 0.122 nan 8.150 nan 0.000 0.451 790 I N -0.463 120.113 120.570 0.010 0.000 2.202 790 I HA -0.188 4.188 4.170 0.344 0.000 0.242 790 I C 2.503 178.634 176.117 0.023 0.000 1.091 790 I CA 1.720 63.030 61.300 0.017 0.000 1.368 790 I CB -1.474 36.533 38.000 0.012 0.000 1.058 790 I HN 0.586 nan 8.210 nan 0.000 0.410 791 E N 1.331 121.540 120.200 0.014 0.000 2.097 791 E HA -0.227 4.329 4.350 0.344 0.000 0.196 791 E C 2.322 178.940 176.600 0.030 0.000 1.000 791 E CA 1.363 57.775 56.400 0.020 0.000 0.804 791 E CB -0.028 29.674 29.700 0.003 0.000 0.740 791 E HN 0.459 nan 8.360 nan 0.000 0.454 792 L N 0.216 121.443 121.223 0.007 0.000 2.313 792 L HA -0.028 4.519 4.340 0.344 0.000 0.214 792 L C 2.482 179.377 176.870 0.041 0.000 1.119 792 L CA 0.318 55.158 54.840 -0.001 0.000 0.809 792 L CB -0.009 42.027 42.059 -0.038 0.000 0.933 792 L HN 0.013 nan 8.230 nan 0.000 0.449 793 S N 0.507 116.234 115.700 0.046 0.000 2.481 793 S HA 0.010 4.686 4.470 0.344 0.000 0.231 793 S C 1.545 176.204 174.600 0.099 0.000 0.996 793 S CA 0.797 59.036 58.200 0.064 0.000 0.942 793 S CB -0.077 63.156 63.200 0.054 0.000 0.768 793 S HN 0.540 nan 8.310 nan 0.000 0.520 794 I N -1.592 119.041 120.570 0.104 0.000 3.877 794 I HA 0.370 4.747 4.170 0.344 0.000 0.332 794 I C 0.087 176.285 176.117 0.135 0.000 1.525 794 I CA -0.401 60.988 61.300 0.147 0.000 1.146 794 I CB 0.084 38.146 38.000 0.104 0.000 1.137 794 I HN 0.070 nan 8.210 nan 0.000 0.424 795 H N 2.416 121.436 119.070 -0.083 0.000 2.459 795 H HA 0.353 5.113 4.556 0.341 0.000 0.332 795 H C 0.290 175.234 175.328 -0.640 0.000 1.094 795 H CA -0.305 55.586 56.048 -0.263 0.000 1.224 795 H CB 1.930 31.592 29.762 -0.167 0.000 1.449 795 H HN 0.184 nan 8.280 nan 0.000 0.484 796 K N 2.862 122.405 120.400 -1.428 0.000 2.107 796 K HA -0.196 4.330 4.320 0.344 0.000 0.211 796 K C 0.842 176.813 176.600 -1.047 0.000 1.049 796 K CA 2.102 57.301 56.287 -1.814 0.000 0.927 796 K CB 0.119 31.492 32.500 -1.878 0.000 0.714 796 K HN 0.356 nan 8.250 nan 0.000 0.452 797 F N -1.406 118.442 119.950 -0.171 0.000 2.592 797 F HA 0.227 4.966 4.527 0.353 0.000 0.280 797 F C 2.396 178.156 175.800 -0.066 0.000 1.083 797 F CA 0.209 58.142 58.000 -0.112 0.000 1.365 797 F CB -1.004 37.933 39.000 -0.106 0.000 1.100 797 F HN -0.006 nan 8.300 nan 0.000 0.633 798 G N 0.286 109.215 108.800 0.216 0.000 2.469 798 G HA2 -0.294 3.872 3.960 0.344 0.000 0.220 798 G HA3 -0.294 3.872 3.960 0.344 0.000 0.220 798 G C 1.783 176.681 174.900 -0.005 0.000 1.136 798 G CA 1.479 46.567 45.100 -0.020 0.000 0.759 798 G HN 0.426 nan 8.290 nan 0.000 0.562 799 S N 0.505 116.207 115.700 0.004 0.000 2.442 799 S HA -0.101 4.575 4.470 0.344 0.000 0.236 799 S C 1.882 176.483 174.600 0.002 0.000 1.007 799 S CA 1.393 59.599 58.200 0.009 0.000 0.965 799 S CB -0.577 62.635 63.200 0.020 0.000 0.773 799 S HN 0.619 nan 8.310 nan 0.000 0.504 800 N N 0.972 119.656 118.700 -0.027 0.000 2.188 800 N HA -0.043 4.903 4.740 0.344 0.000 0.184 800 N C 1.542 177.036 175.510 -0.027 0.000 1.018 800 N CA 1.311 54.335 53.050 -0.044 0.000 0.858 800 N CB -0.269 38.136 38.487 -0.137 0.000 0.989 800 N HN 0.255 nan 8.380 nan 0.000 0.426 801 V N 1.753 121.648 119.914 -0.032 0.000 2.323 801 V HA -0.164 4.162 4.120 0.344 0.000 0.244 801 V C 2.208 178.307 176.094 0.009 0.000 1.041 801 V CA 1.075 63.368 62.300 -0.012 0.000 1.025 801 V CB -0.399 31.412 31.823 -0.021 0.000 0.656 801 V HN 0.294 nan 8.190 nan 0.000 0.451 802 I N 0.138 120.715 120.570 0.010 0.000 2.127 802 I HA -0.250 4.126 4.170 0.344 0.000 0.241 802 I C 2.605 178.743 176.117 0.034 0.000 1.075 802 I CA 1.784 63.098 61.300 0.023 0.000 1.334 802 I CB -1.181 36.834 38.000 0.026 0.000 1.040 802 I HN 0.460 nan 8.210 nan 0.000 0.405 803 E N 0.573 120.797 120.200 0.040 0.000 2.085 803 E HA -0.288 4.268 4.350 0.344 0.000 0.194 803 E C 2.122 178.750 176.600 0.048 0.000 0.994 803 E CA 1.437 57.867 56.400 0.050 0.000 0.801 803 E CB -0.047 29.686 29.700 0.055 0.000 0.743 803 E HN 0.228 nan 8.360 nan 0.000 0.453 804 K N 1.294 121.719 120.400 0.042 0.000 2.032 804 K HA -0.134 4.393 4.320 0.344 0.000 0.209 804 K C 1.840 178.467 176.600 0.045 0.000 1.048 804 K CA 1.179 57.495 56.287 0.048 0.000 0.927 804 K CB -0.406 32.123 32.500 0.049 0.000 0.712 804 K HN 0.083 nan 8.250 nan 0.000 0.441 805 I N 0.342 120.934 120.570 0.038 0.000 2.252 805 I HA -0.240 4.136 4.170 0.344 0.000 0.245 805 I C 2.049 178.185 176.117 0.031 0.000 1.102 805 I CA 0.960 62.279 61.300 0.032 0.000 1.385 805 I CB -0.194 37.823 38.000 0.029 0.000 1.064 805 I HN 0.099 nan 8.210 nan 0.000 0.414 806 L N 0.372 121.617 121.223 0.038 0.000 2.261 806 L HA -0.204 4.342 4.340 0.344 0.000 0.216 806 L C 1.895 178.791 176.870 0.042 0.000 1.114 806 L CA 1.395 56.260 54.840 0.041 0.000 0.777 806 L CB -0.417 41.672 42.059 0.050 0.000 0.910 806 L HN 0.237 nan 8.230 nan 0.000 0.440 807 K N -1.100 119.326 120.400 0.044 0.000 2.372 807 K HA 0.113 4.640 4.320 0.344 0.000 0.200 807 K C 0.039 176.664 176.600 0.042 0.000 1.022 807 K CA -0.003 56.311 56.287 0.046 0.000 1.125 807 K CB 0.548 33.079 32.500 0.052 0.000 0.855 807 K HN 0.063 nan 8.250 nan 0.000 0.524 808 T N 1.216 115.791 114.554 0.034 0.000 2.832 808 T HA 0.231 4.787 4.350 0.344 0.000 0.313 808 T C 1.152 175.849 174.700 -0.006 0.000 1.035 808 T CA -0.312 61.806 62.100 0.030 0.000 0.950 808 T CB 1.389 70.279 68.868 0.037 0.000 0.984 808 T HN 0.145 nan 8.240 nan 0.000 0.486 809 A N 3.918 126.738 122.820 0.000 0.000 1.929 809 A HA -0.189 4.337 4.320 0.344 0.000 0.221 809 A C 2.062 179.613 177.584 -0.055 0.000 1.211 809 A CA 2.225 54.253 52.037 -0.015 0.000 0.657 809 A CB -0.854 18.145 19.000 -0.002 0.000 0.827 809 A HN 0.973 nan 8.150 nan 0.000 0.462 810 I N -1.800 118.688 120.570 -0.137 0.000 3.176 810 I HA 0.004 4.380 4.170 0.344 0.000 0.275 810 I C 1.275 177.317 176.117 -0.125 0.000 1.298 810 I CA 1.387 62.575 61.300 -0.186 0.000 1.445 810 I CB 0.058 37.806 38.000 -0.420 0.000 1.075 810 I HN 0.159 nan 8.210 nan 0.000 0.482 811 V N -3.910 115.947 119.914 -0.095 0.000 3.432 811 V HA 0.299 4.625 4.120 0.344 0.000 0.298 811 V C 1.957 178.051 176.094 0.000 0.000 1.464 811 V CA 0.362 62.642 62.300 -0.032 0.000 1.046 811 V CB -0.277 31.522 31.823 -0.039 0.000 0.887 811 V HN 0.263 nan 8.190 nan 0.000 0.441 812 S N 1.986 117.686 115.700 -0.001 0.000 2.369 812 S HA -0.284 4.392 4.470 0.344 0.000 0.225 812 S C 1.818 176.436 174.600 0.031 0.000 1.043 812 S CA 2.662 60.874 58.200 0.020 0.000 1.074 812 S CB -0.327 62.886 63.200 0.022 0.000 0.962 812 S HN 0.818 nan 8.310 nan 0.000 0.433 813 E N 0.763 120.981 120.200 0.031 0.000 2.107 813 E HA -0.052 4.504 4.350 0.344 0.000 0.191 813 E C -0.681 175.948 176.600 0.048 0.000 0.982 813 E CA 0.841 57.269 56.400 0.046 0.000 0.809 813 E CB -1.039 28.692 29.700 0.051 0.000 0.756 813 E HN 0.419 nan 8.360 nan 0.000 0.459 814 P HA -0.195 nan 4.420 nan 0.000 0.216 814 P C 1.449 178.773 177.300 0.041 0.000 1.153 814 P CA 1.209 64.336 63.100 0.044 0.000 0.858 814 P CB 0.026 31.755 31.700 0.049 0.000 0.789 815 M N -1.017 118.606 119.600 0.037 0.000 2.099 815 M HA -0.078 4.608 4.480 0.344 0.000 0.262 815 M C 1.934 178.253 176.300 0.032 0.000 1.067 815 M CA 1.739 57.059 55.300 0.032 0.000 1.124 815 M CB -1.234 31.385 32.600 0.031 0.000 1.353 815 M HN -0.217 nan 8.290 nan 0.000 0.410 816 I N -0.605 119.987 120.570 0.036 0.000 2.264 816 I HA -0.340 4.036 4.170 0.344 0.000 0.248 816 I C 2.278 178.413 176.117 0.030 0.000 1.111 816 I CA 1.200 62.520 61.300 0.035 0.000 1.382 816 I CB -0.559 37.468 38.000 0.044 0.000 1.060 816 I HN 0.334 nan 8.210 nan 0.000 0.418 817 L N 0.335 121.583 121.223 0.042 0.000 2.017 817 L HA -0.245 4.301 4.340 0.344 0.000 0.208 817 L C 2.635 179.524 176.870 0.031 0.000 1.073 817 L CA 1.429 56.297 54.840 0.046 0.000 0.745 817 L CB -0.352 41.743 42.059 0.060 0.000 0.894 817 L HN 0.210 nan 8.230 nan 0.000 0.432 818 E N 0.637 120.853 120.200 0.027 0.000 2.058 818 E HA -0.237 4.319 4.350 0.344 0.000 0.194 818 E C 2.038 178.645 176.600 0.012 0.000 0.997 818 E CA 1.548 57.959 56.400 0.018 0.000 0.801 818 E CB -0.236 29.472 29.700 0.014 0.000 0.746 818 E HN 0.403 nan 8.360 nan 0.000 0.450 819 I N 0.105 120.682 120.570 0.012 0.000 2.208 819 I HA -0.300 4.076 4.170 0.344 0.000 0.245 819 I C 2.351 178.467 176.117 -0.001 0.000 1.097 819 I CA 0.986 62.291 61.300 0.007 0.000 1.363 819 I CB -0.250 37.757 38.000 0.010 0.000 1.051 819 I HN 0.187 nan 8.210 nan 0.000 0.413 820 L N 0.224 121.445 121.223 -0.003 0.000 2.093 820 L HA -0.197 4.349 4.340 0.344 0.000 0.208 820 L C 2.234 179.100 176.870 -0.006 0.000 1.085 820 L CA 1.285 56.116 54.840 -0.015 0.000 0.755 820 L CB -0.409 41.637 42.059 -0.022 0.000 0.904 820 L HN 0.353 nan 8.230 nan 0.000 0.435 821 N N -0.742 117.962 118.700 0.006 0.000 2.322 821 N HA -0.050 4.896 4.740 0.344 0.000 0.186 821 N C 1.367 176.881 175.510 0.006 0.000 1.037 821 N CA 0.842 53.899 53.050 0.010 0.000 0.869 821 N CB -0.269 38.231 38.487 0.021 0.000 1.036 821 N HN 0.195 nan 8.380 nan 0.000 0.439 822 N N 0.322 119.026 118.700 0.005 0.000 2.412 822 N HA 0.063 5.009 4.740 0.344 0.000 0.184 822 N C 1.430 176.941 175.510 0.000 0.000 1.101 822 N CA 0.267 53.318 53.050 0.002 0.000 0.881 822 N CB 0.337 38.824 38.487 0.001 0.000 0.969 822 N HN 0.271 nan 8.380 nan 0.000 0.459 823 G N -0.145 108.655 108.800 -0.001 0.000 2.497 823 G HA2 0.312 4.478 3.960 0.344 0.000 0.210 823 G HA3 0.312 4.478 3.960 0.344 0.000 0.210 823 G C 0.809 175.705 174.900 -0.007 0.000 1.177 823 G CA 0.568 45.666 45.100 -0.003 0.000 0.822 823 G HN 0.475 nan 8.290 nan 0.000 0.550 824 G N 0.225 109.018 108.800 -0.010 0.000 2.641 824 G HA2 -0.335 3.831 3.960 0.344 0.000 0.254 824 G HA3 -0.335 3.831 3.960 0.344 0.000 0.254 824 G C 0.699 175.588 174.900 -0.019 0.000 1.315 824 G CA 0.645 45.736 45.100 -0.015 0.000 0.907 824 G HN 0.498 nan 8.290 nan 0.000 0.572 825 E N -1.292 118.895 120.200 -0.021 0.000 2.110 825 E HA -0.080 4.476 4.350 0.344 0.000 0.193 825 E C 2.701 179.290 176.600 -0.019 0.000 0.988 825 E CA 1.909 58.295 56.400 -0.024 0.000 0.804 825 E CB -0.256 29.429 29.700 -0.024 0.000 0.745 825 E HN 0.532 nan 8.360 nan 0.000 0.458 826 T N -0.523 114.023 114.554 -0.014 0.000 2.674 826 T HA -0.126 4.430 4.350 0.344 0.000 0.265 826 T C 1.658 176.353 174.700 -0.008 0.000 1.039 826 T CA 1.329 63.423 62.100 -0.010 0.000 1.150 826 T CB -0.667 68.197 68.868 -0.007 0.000 0.864 826 T HN 0.427 nan 8.240 nan 0.000 0.427 827 G N 0.946 109.742 108.800 -0.006 0.000 2.446 827 G HA2 -0.160 4.006 3.960 0.344 0.000 0.217 827 G HA3 -0.160 4.006 3.960 0.344 0.000 0.217 827 G C 1.566 176.463 174.900 -0.004 0.000 1.168 827 G CA 0.622 45.720 45.100 -0.003 0.000 0.771 827 G HN 0.489 nan 8.290 nan 0.000 0.551 828 I N 0.108 120.670 120.570 -0.012 0.000 2.286 828 I HA -0.190 4.186 4.170 0.344 0.000 0.248 828 I C 2.880 178.986 176.117 -0.018 0.000 1.115 828 I CA 1.242 62.532 61.300 -0.018 0.000 1.392 828 I CB -0.123 37.859 38.000 -0.031 0.000 1.065 828 I HN 0.239 nan 8.210 nan 0.000 0.418 829 Q N 0.252 120.041 119.800 -0.018 0.000 2.167 829 Q HA -0.180 4.367 4.340 0.344 0.000 0.202 829 Q C 2.282 178.277 176.000 -0.008 0.000 0.970 829 Q CA 1.685 57.478 55.803 -0.016 0.000 0.855 829 Q CB 0.125 28.853 28.738 -0.016 0.000 0.911 829 Q HN 0.448 nan 8.270 nan 0.000 0.438 830 S N 0.603 116.300 115.700 -0.004 0.000 2.356 830 S HA -0.145 4.531 4.470 0.344 0.000 0.223 830 S C 1.798 176.401 174.600 0.005 0.000 1.032 830 S CA 0.890 59.090 58.200 0.001 0.000 1.005 830 S CB -0.167 63.036 63.200 0.006 0.000 0.867 830 S HN 0.227 nan 8.310 nan 0.000 0.449 831 L N 1.219 122.446 121.223 0.007 0.000 1.994 831 L HA -0.020 4.526 4.340 0.344 0.000 0.208 831 L C 2.229 179.100 176.870 0.002 0.000 1.071 831 L CA 1.259 56.106 54.840 0.012 0.000 0.745 831 L CB -1.256 40.811 42.059 0.013 0.000 0.892 831 L HN 0.280 nan 8.230 nan 0.000 0.431 832 L N -0.393 120.827 121.223 -0.005 0.000 2.137 832 L HA -0.243 4.303 4.340 0.344 0.000 0.213 832 L C 1.818 178.714 176.870 0.044 0.000 1.085 832 L CA 1.895 56.734 54.840 -0.003 0.000 0.760 832 L CB -0.657 41.389 42.059 -0.021 0.000 0.893 832 L HN 0.387 nan 8.230 nan 0.000 0.434 833 N N -0.835 117.880 118.700 0.025 0.000 2.203 833 N HA 0.046 4.992 4.740 0.344 0.000 0.207 833 N C -0.459 175.022 175.510 -0.049 0.000 1.130 833 N CA 0.104 53.173 53.050 0.031 0.000 0.861 833 N CB 0.229 38.727 38.487 0.018 0.000 1.005 833 N HN 0.492 nan 8.380 nan 0.000 0.507 834 D N -1.190 119.174 120.400 -0.059 0.000 2.163 834 D HA 0.266 5.112 4.640 0.344 0.000 0.248 834 D C 0.841 177.023 176.300 -0.195 0.000 1.035 834 D CA -0.314 53.625 54.000 -0.101 0.000 0.872 834 D CB 1.344 42.134 40.800 -0.017 0.000 1.183 834 D HN -0.256 nan 8.370 nan 0.000 0.445 835 S N 1.512 117.008 115.700 -0.341 0.000 2.420 835 S HA -0.164 4.512 4.470 0.344 0.000 0.237 835 S C 0.742 175.099 174.600 -0.405 0.000 1.023 835 S CA 1.267 59.161 58.200 -0.510 0.000 0.991 835 S CB -0.179 62.533 63.200 -0.814 0.000 0.792 835 S HN 0.543 nan 8.310 nan 0.000 0.488 836 Y N -0.354 119.972 120.300 0.042 0.000 2.576 836 Y HA 0.346 5.103 4.550 0.345 0.000 0.282 836 Y C 2.648 178.630 175.900 0.137 0.000 1.139 836 Y CA -0.063 58.109 58.100 0.118 0.000 1.265 836 Y CB -1.159 37.302 38.460 0.002 0.000 1.376 836 Y HN 0.185 nan 8.280 nan 0.000 0.511 837 G N 0.295 109.221 108.800 0.210 0.000 2.479 837 G HA2 -0.355 3.811 3.960 0.344 0.000 0.220 837 G HA3 -0.355 3.811 3.960 0.344 0.000 0.220 837 G C 1.410 176.353 174.900 0.072 0.000 1.115 837 G CA 1.359 46.534 45.100 0.126 0.000 0.757 837 G HN 0.432 nan 8.290 nan 0.000 0.560 838 N N -0.298 118.405 118.700 0.006 0.000 2.018 838 N HA -0.210 4.736 4.740 0.344 0.000 0.196 838 N C 1.954 177.408 175.510 -0.093 0.000 1.043 838 N CA 1.742 54.735 53.050 -0.096 0.000 0.856 838 N CB -0.328 38.017 38.487 -0.236 0.000 1.042 838 N HN 0.432 nan 8.380 nan 0.000 0.423 839 Y N -0.152 120.175 120.300 0.044 0.000 2.207 839 Y HA -0.151 4.606 4.550 0.345 0.000 0.287 839 Y C 2.358 178.287 175.900 0.048 0.000 1.156 839 Y CA 0.952 59.081 58.100 0.048 0.000 1.182 839 Y CB -0.639 37.856 38.460 0.058 0.000 0.979 839 Y HN -0.018 nan 8.280 nan 0.000 0.521 840 V N -0.320 119.720 119.914 0.211 0.000 2.343 840 V HA -0.274 4.053 4.120 0.344 0.000 0.247 840 V C 2.297 178.442 176.094 0.086 0.000 1.051 840 V CA 1.531 63.910 62.300 0.131 0.000 1.036 840 V CB -0.828 31.062 31.823 0.111 0.000 0.654 840 V HN 0.331 nan 8.190 nan 0.000 0.451 841 L N 0.164 121.424 121.223 0.060 0.000 2.046 841 L HA -0.206 4.340 4.340 0.344 0.000 0.208 841 L C 2.453 179.341 176.870 0.030 0.000 1.077 841 L CA 2.208 57.065 54.840 0.028 0.000 0.747 841 L CB -0.897 41.161 42.059 -0.001 0.000 0.896 841 L HN 0.421 nan 8.230 nan 0.000 0.432 842 Q N -1.647 118.175 119.800 0.037 0.000 2.167 842 Q HA -0.172 4.374 4.340 0.344 0.000 0.202 842 Q C 1.869 177.913 176.000 0.074 0.000 0.970 842 Q CA 1.906 57.735 55.803 0.043 0.000 0.855 842 Q CB 0.013 28.775 28.738 0.039 0.000 0.911 842 Q HN 0.531 nan 8.270 nan 0.000 0.438 843 T N 0.459 115.068 114.554 0.092 0.000 2.746 843 T HA -0.115 4.441 4.350 0.344 0.000 0.267 843 T C 1.729 176.478 174.700 0.083 0.000 1.039 843 T CA 1.179 63.333 62.100 0.091 0.000 1.142 843 T CB -0.324 68.600 68.868 0.094 0.000 0.866 843 T HN 0.472 nan 8.240 nan 0.000 0.444 844 A N 1.151 124.015 122.820 0.073 0.000 1.883 844 A HA -0.027 4.499 4.320 0.344 0.000 0.217 844 A C 2.277 179.919 177.584 0.096 0.000 1.186 844 A CA 1.337 53.415 52.037 0.068 0.000 0.624 844 A CB -0.873 18.154 19.000 0.045 0.000 0.822 844 A HN 0.475 nan 8.150 nan 0.000 0.444 845 L N -0.664 120.619 121.223 0.100 0.000 2.046 845 L HA -0.190 4.356 4.340 0.344 0.000 0.208 845 L C 2.426 179.439 176.870 0.238 0.000 1.077 845 L CA 1.755 56.704 54.840 0.181 0.000 0.747 845 L CB -0.528 41.601 42.059 0.117 0.000 0.896 845 L HN 0.495 nan 8.230 nan 0.000 0.432 846 D N 0.187 120.673 120.400 0.144 0.000 2.084 846 D HA -0.197 4.649 4.640 0.344 0.000 0.194 846 D C 2.160 178.532 176.300 0.120 0.000 0.990 846 D CA 1.271 55.342 54.000 0.118 0.000 0.826 846 D CB 0.131 40.983 40.800 0.086 0.000 0.971 846 D HN 0.029 nan 8.370 nan 0.000 0.453 847 I N 1.058 121.689 120.570 0.101 0.000 2.127 847 I HA -0.251 4.125 4.170 0.344 0.000 0.241 847 I C 2.629 178.796 176.117 0.084 0.000 1.075 847 I CA 1.609 62.956 61.300 0.079 0.000 1.334 847 I CB -1.713 36.327 38.000 0.067 0.000 1.040 847 I HN 0.207 nan 8.210 nan 0.000 0.405 848 S N 0.073 115.850 115.700 0.128 0.000 2.383 848 S HA -0.308 4.368 4.470 0.344 0.000 0.229 848 S C 2.078 176.760 174.600 0.135 0.000 1.030 848 S CA 1.682 59.973 58.200 0.150 0.000 1.002 848 S CB -1.065 62.251 63.200 0.192 0.000 0.829 848 S HN 0.605 nan 8.310 nan 0.000 0.467 849 H N 1.795 120.852 119.070 -0.022 0.000 2.422 849 H HA 0.057 4.819 4.556 0.343 0.000 0.298 849 H C 1.894 177.083 175.328 -0.231 0.000 1.098 849 H CA 2.023 57.804 56.048 -0.444 0.000 1.315 849 H CB -0.154 29.193 29.762 -0.691 0.000 1.382 849 H HN 0.494 nan 8.280 nan 0.000 0.523 850 K N -0.606 119.690 120.400 -0.173 0.000 2.137 850 K HA 0.004 4.530 4.320 0.344 0.000 0.202 850 K C 2.131 178.655 176.600 -0.126 0.000 1.052 850 K CA 1.273 57.452 56.287 -0.181 0.000 0.961 850 K CB 0.227 32.698 32.500 -0.048 0.000 0.741 850 K HN 0.421 nan 8.250 nan 0.000 0.452 851 Q N -0.497 119.269 119.800 -0.056 0.000 2.396 851 Q HA 0.100 4.646 4.340 0.344 0.000 0.220 851 Q C -0.030 175.969 176.000 -0.001 0.000 0.900 851 Q CA 0.186 55.976 55.803 -0.021 0.000 0.925 851 Q CB 0.707 29.450 28.738 0.009 0.000 1.065 851 Q HN 0.037 nan 8.270 nan 0.000 0.535 852 N N 0.486 119.196 118.700 0.017 0.000 2.747 852 N HA 0.013 4.959 4.740 0.344 0.000 0.262 852 N C -0.901 174.678 175.510 0.114 0.000 1.261 852 N CA 0.090 53.184 53.050 0.074 0.000 0.809 852 N CB 1.100 39.654 38.487 0.113 0.000 1.450 852 N HN -0.033 nan 8.380 nan 0.000 0.560 853 D N 1.011 121.469 120.400 0.097 0.000 2.182 853 D HA -0.211 4.635 4.640 0.344 0.000 0.201 853 D C 1.307 177.723 176.300 0.193 0.000 0.986 853 D CA 1.227 55.312 54.000 0.140 0.000 0.847 853 D CB 0.231 41.087 40.800 0.095 0.000 0.942 853 D HN 0.683 nan 8.370 nan 0.000 0.467 854 Y N 1.538 121.883 120.300 0.075 0.000 2.242 854 Y HA -0.117 4.639 4.550 0.343 0.000 0.291 854 Y C 2.149 178.088 175.900 0.065 0.000 1.137 854 Y CA 1.105 59.241 58.100 0.060 0.000 1.181 854 Y CB -0.306 38.175 38.460 0.036 0.000 0.989 854 Y HN -0.127 nan 8.280 nan 0.000 0.527 855 L N -1.068 120.110 121.223 -0.076 0.000 2.131 855 L HA -0.152 4.394 4.340 0.344 0.000 0.206 855 L C 2.302 179.125 176.870 -0.078 0.000 1.087 855 L CA 1.321 56.062 54.840 -0.165 0.000 0.767 855 L CB -0.780 41.304 42.059 0.043 0.000 0.917 855 L HN 0.308 nan 8.230 nan 0.000 0.441 856 Y N 1.246 121.507 120.300 -0.064 0.000 2.145 856 Y HA -0.253 4.503 4.550 0.343 0.000 0.286 856 Y C 2.531 178.399 175.900 -0.054 0.000 1.145 856 Y CA 1.570 59.656 58.100 -0.023 0.000 1.148 856 Y CB -0.000 38.494 38.460 0.058 0.000 0.981 856 Y HN -0.081 nan 8.280 nan 0.000 0.507 857 K N 0.562 120.922 120.400 -0.068 0.000 2.097 857 K HA -0.185 4.341 4.320 0.344 0.000 0.206 857 K C 2.261 178.723 176.600 -0.229 0.000 1.049 857 K CA 1.590 57.783 56.287 -0.157 0.000 0.933 857 K CB -0.581 31.916 32.500 -0.005 0.000 0.717 857 K HN 0.404 nan 8.250 nan 0.000 0.442 858 R N 0.839 121.176 120.500 -0.273 0.000 2.073 858 R HA -0.035 4.511 4.340 0.344 0.000 0.234 858 R C 2.400 178.566 176.300 -0.223 0.000 1.134 858 R CA 1.025 56.955 56.100 -0.285 0.000 0.952 858 R CB -0.243 29.789 30.300 -0.448 0.000 0.850 858 R HN 0.070 nan 8.270 nan 0.000 0.433 859 L N 0.107 121.194 121.223 -0.227 0.000 2.017 859 L HA -0.181 4.365 4.340 0.344 0.000 0.208 859 L C 2.574 179.296 176.870 -0.246 0.000 1.073 859 L CA 1.503 56.224 54.840 -0.198 0.000 0.745 859 L CB -0.524 41.435 42.059 -0.166 0.000 0.894 859 L HN 0.222 nan 8.230 nan 0.000 0.432 860 S N -0.030 115.440 115.700 -0.384 0.000 2.374 860 S HA -0.243 4.433 4.470 0.344 0.000 0.227 860 S C 1.745 176.201 174.600 -0.241 0.000 1.037 860 S CA 1.978 59.939 58.200 -0.398 0.000 1.024 860 S CB -0.389 62.474 63.200 -0.562 0.000 0.861 860 S HN 0.620 nan 8.310 nan 0.000 0.456 861 E N 0.494 120.579 120.200 -0.191 0.000 2.347 861 E HA 0.004 4.560 4.350 0.344 0.000 0.196 861 E C 1.726 178.266 176.600 -0.099 0.000 1.008 861 E CA 0.695 57.022 56.400 -0.122 0.000 0.852 861 E CB -0.277 29.366 29.700 -0.094 0.000 0.783 861 E HN 0.511 nan 8.360 nan 0.000 0.505 862 I N 0.934 121.438 120.570 -0.109 0.000 2.585 862 I HA -0.128 4.248 4.170 0.344 0.000 0.254 862 I C 2.205 178.272 176.117 -0.084 0.000 1.129 862 I CA 0.271 61.521 61.300 -0.084 0.000 1.455 862 I CB 0.179 38.133 38.000 -0.078 0.000 1.111 862 I HN -0.004 nan 8.210 nan 0.000 0.433 863 V N 1.193 121.041 119.914 -0.109 0.000 2.379 863 V HA -0.198 4.128 4.120 0.344 0.000 0.245 863 V C 2.743 178.777 176.094 -0.100 0.000 1.044 863 V CA 1.889 64.126 62.300 -0.106 0.000 1.036 863 V CB -0.837 30.906 31.823 -0.132 0.000 0.664 863 V HN 0.442 nan 8.190 nan 0.000 0.453 864 A N 0.552 123.305 122.820 -0.112 0.000 1.933 864 A HA -0.103 4.424 4.320 0.344 0.000 0.218 864 A C 0.510 178.062 177.584 -0.054 0.000 1.175 864 A CA 1.825 53.809 52.037 -0.088 0.000 0.628 864 A CB -1.810 17.139 19.000 -0.084 0.000 0.814 864 A HN 0.553 nan 8.150 nan 0.000 0.444 865 P HA -0.072 nan 4.420 nan 0.000 0.222 865 P C 1.126 178.403 177.300 -0.038 0.000 1.147 865 P CA 0.756 63.834 63.100 -0.037 0.000 0.790 865 P CB -0.052 31.627 31.700 -0.036 0.000 0.780 866 L N -1.918 119.277 121.223 -0.047 0.000 2.375 866 L HA 0.048 4.594 4.340 0.344 0.000 0.215 866 L C 1.152 177.991 176.870 -0.052 0.000 1.108 866 L CA 0.235 55.047 54.840 -0.046 0.000 0.830 866 L CB -0.358 41.673 42.059 -0.048 0.000 0.959 866 L HN -0.100 nan 8.230 nan 0.000 0.457 867 L N 2.443 123.631 121.223 -0.058 0.000 2.423 867 L HA 0.177 4.723 4.340 0.344 0.000 0.249 867 L C -0.531 176.309 176.870 -0.050 0.000 1.276 867 L CA -0.340 54.461 54.840 -0.065 0.000 1.199 867 L CB -0.323 41.694 42.059 -0.070 0.000 1.407 867 L HN -0.012 nan 8.230 nan 0.000 0.410 868 V N -2.137 117.749 119.914 -0.047 0.000 2.971 868 V HA 0.993 5.319 4.120 0.344 0.000 0.309 868 V C 0.492 176.563 176.094 -0.038 0.000 1.130 868 V CA -0.025 62.252 62.300 -0.037 0.000 0.964 868 V CB 1.297 33.103 31.823 -0.028 0.000 1.029 868 V HN 0.600 nan 8.190 nan 0.000 0.427 869 G N 4.086 112.866 108.800 -0.033 0.000 2.536 869 G HA2 -0.203 3.963 3.960 0.344 0.000 0.280 869 G HA3 -0.203 3.963 3.960 0.344 0.000 0.280 869 G C -1.218 173.659 174.900 -0.038 0.000 1.152 869 G CA 0.573 45.655 45.100 -0.031 0.000 0.970 869 G HN 0.839 nan 8.290 nan 0.000 0.549 870 P HA 0.007 nan 4.420 nan 0.000 0.213 870 P C 2.198 179.458 177.300 -0.066 0.000 1.170 870 P CA 1.925 65.003 63.100 -0.036 0.000 0.902 870 P CB -0.200 31.487 31.700 -0.022 0.000 0.789 871 I N -0.924 119.593 120.570 -0.089 0.000 2.300 871 I HA -0.295 4.081 4.170 0.344 0.000 0.252 871 I C 2.477 178.476 176.117 -0.198 0.000 1.119 871 I CA 1.478 62.668 61.300 -0.183 0.000 1.384 871 I CB -0.497 37.401 38.000 -0.170 0.000 1.062 871 I HN -0.074 nan 8.210 nan 0.000 0.426 872 R N 0.581 121.008 120.500 -0.121 0.000 2.193 872 R HA -0.113 4.433 4.340 0.344 0.000 0.229 872 R C 1.395 177.641 176.300 -0.090 0.000 1.110 872 R CA 1.032 57.072 56.100 -0.099 0.000 0.988 872 R CB -0.261 30.002 30.300 -0.063 0.000 0.871 872 R HN 0.506 nan 8.270 nan 0.000 0.458 873 N N 0.013 118.662 118.700 -0.084 0.000 2.250 873 N HA -0.029 4.917 4.740 0.344 0.000 0.190 873 N C 0.311 175.785 175.510 -0.059 0.000 1.116 873 N CA 0.395 53.410 53.050 -0.058 0.000 0.881 873 N CB 0.697 39.161 38.487 -0.037 0.000 1.006 873 N HN 0.199 nan 8.380 nan 0.000 0.491 874 T N -0.840 113.655 114.554 -0.100 0.000 2.899 874 T HA 0.251 4.808 4.350 0.344 0.000 0.295 874 T C -1.785 172.866 174.700 -0.083 0.000 1.033 874 T CA -1.393 60.666 62.100 -0.069 0.000 1.084 874 T CB 1.978 70.794 68.868 -0.087 0.000 0.979 874 T HN -0.220 nan 8.240 nan 0.000 0.532 875 P HA -0.214 nan 4.420 nan 0.000 0.216 875 P C 1.638 178.937 177.300 -0.002 0.000 1.153 875 P CA 1.540 64.653 63.100 0.022 0.000 0.858 875 P CB -0.172 31.565 31.700 0.062 0.000 0.789 876 H N -1.785 117.226 119.070 -0.099 0.000 2.395 876 H HA 0.085 4.848 4.556 0.344 0.000 0.299 876 H C 2.059 177.313 175.328 -0.123 0.000 1.070 876 H CA 1.722 57.679 56.048 -0.151 0.000 1.356 876 H CB -1.420 28.229 29.762 -0.188 0.000 1.401 876 H HN 0.047 nan 8.280 nan 0.000 0.524 877 G N 1.525 109.935 108.800 -0.651 0.000 2.459 877 G HA2 -0.263 3.903 3.960 0.344 0.000 0.217 877 G HA3 -0.263 3.903 3.960 0.344 0.000 0.217 877 G C 1.806 176.583 174.900 -0.206 0.000 1.183 877 G CA 0.828 45.681 45.100 -0.411 0.000 0.776 877 G HN 0.401 nan 8.290 nan 0.000 0.552 878 K N -0.164 120.141 120.400 -0.159 0.000 2.281 878 K HA -0.021 4.505 4.320 0.344 0.000 0.203 878 K C 2.546 179.105 176.600 -0.068 0.000 1.046 878 K CA 0.517 56.751 56.287 -0.088 0.000 0.938 878 K CB -0.079 32.385 32.500 -0.059 0.000 0.737 878 K HN 0.169 nan 8.250 nan 0.000 0.458 879 R N 0.753 121.206 120.500 -0.079 0.000 2.066 879 R HA -0.064 4.482 4.340 0.344 0.000 0.232 879 R C 2.054 178.319 176.300 -0.059 0.000 1.131 879 R CA 1.076 57.141 56.100 -0.058 0.000 0.955 879 R CB 0.016 30.269 30.300 -0.080 0.000 0.851 879 R HN 0.091 nan 8.270 nan 0.000 0.432 880 I N 1.072 121.592 120.570 -0.082 0.000 2.315 880 I HA -0.220 4.157 4.170 0.344 0.000 0.248 880 I C 2.314 178.383 176.117 -0.079 0.000 1.117 880 I CA 1.105 62.359 61.300 -0.077 0.000 1.404 880 I CB -0.863 37.082 38.000 -0.092 0.000 1.071 880 I HN 0.220 nan 8.210 nan 0.000 0.419 881 I N 1.109 121.633 120.570 -0.077 0.000 2.335 881 I HA -0.230 4.146 4.170 0.344 0.000 0.251 881 I C 2.525 178.620 176.117 -0.038 0.000 1.129 881 I CA 1.524 62.788 61.300 -0.060 0.000 1.402 881 I CB -0.733 37.241 38.000 -0.043 0.000 1.069 881 I HN 0.240 nan 8.210 nan 0.000 0.424 882 G N 0.464 109.246 108.800 -0.031 0.000 2.534 882 G HA2 -0.128 4.038 3.960 0.344 0.000 0.217 882 G HA3 -0.128 4.038 3.960 0.344 0.000 0.217 882 G C 1.419 176.307 174.900 -0.020 0.000 1.128 882 G CA 0.225 45.317 45.100 -0.014 0.000 0.784 882 G HN 0.191 nan 8.290 nan 0.000 0.542 883 M N 0.138 119.719 119.600 -0.031 0.000 2.431 883 M HA 0.406 5.092 4.480 0.344 0.000 0.237 883 M C 1.798 178.098 176.300 -0.001 0.000 1.130 883 M CA -0.043 55.251 55.300 -0.010 0.000 1.002 883 M CB -0.067 32.540 32.600 0.013 0.000 1.524 883 M HN 0.157 nan 8.290 nan 0.000 0.482 884 L N -0.747 120.413 121.223 -0.104 0.000 2.202 884 L HA -0.069 4.478 4.340 0.344 0.000 0.205 884 L C 2.194 178.829 176.870 -0.391 0.000 1.083 884 L CA 0.898 55.544 54.840 -0.323 0.000 0.790 884 L CB -0.126 41.628 42.059 -0.508 0.000 0.942 884 L HN 0.411 nan 8.230 nan 0.000 0.452 885 H N -1.875 117.243 119.070 0.081 0.000 2.927 885 H HA 0.172 4.934 4.556 0.344 0.000 0.255 885 H C 0.684 176.061 175.328 0.081 0.000 0.974 885 H CA -0.531 55.576 56.048 0.099 0.000 1.199 885 H CB 0.578 30.364 29.762 0.040 0.000 1.447 885 H HN -0.054 nan 8.280 nan 0.000 0.467 886 L N 0.000 121.253 121.223 0.050 0.000 2.949 886 L HA 0.000 4.546 4.340 0.344 0.000 0.249 886 L CA 0.000 54.740 54.840 -0.167 0.000 0.813 886 L CB 0.000 41.603 42.059 -0.760 0.000 0.961 886 L HN 0.000 nan 8.230 nan 0.000 0.502