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 1z7l_1_A DATA FIRST_RESID 629 DATA SEQUENCE IPICTLKNFP NAIEHTLQWA RDEFEGLFKQ PAENVNQYLT DSKFVERTLR DATA SEQUENCE LAGTQPLEVL EAVQRSLVLQ RPQTWGDCVT WACHHWHTQY CNNIRQLLHN DATA SEQUENCE FPPDQLTSSG APFWSGPKRC PHPLTFDVNN TLHLDYVMAA ANLFAQTYGL DATA SEQUENCE TGSQDRAAVA SLLQSVQVPE FTPKSGVKIH VSDQELXXXX XXVDDSRLEE DATA SEQUENCE LKATLPSPDK LPGFKMYPID FEKDDDSNFH MDFIVAASNL RAENYDISPA DATA SEQUENCE DRHKSKLIAG K 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 629 I HA 0.000 nan 4.170 nan 0.000 0.288 629 I C 0.000 176.124 176.117 0.011 0.000 1.063 629 I CA 0.000 61.318 61.300 0.030 0.000 1.566 629 I CB 0.000 38.030 38.000 0.050 0.000 1.214 630 P HA 0.173 nan 4.420 nan 0.000 0.261 630 P C 0.870 178.171 177.300 0.002 0.000 1.165 630 P CA 0.182 63.281 63.100 -0.001 0.000 0.759 630 P CB 0.757 32.450 31.700 -0.011 0.000 0.772 631 I N 1.791 122.372 120.570 0.019 0.000 2.113 631 I HA -0.304 3.866 4.170 0.000 0.000 0.238 631 I C 2.109 178.249 176.117 0.038 0.000 1.070 631 I CA 1.526 62.844 61.300 0.030 0.000 1.332 631 I CB -0.623 37.395 38.000 0.029 0.000 1.044 631 I HN 0.437 nan 8.210 nan 0.000 0.402 632 C N 0.404 119.744 119.300 0.068 0.000 2.403 632 C HA -0.182 4.278 4.460 0.000 0.000 0.279 632 C C 2.977 178.015 174.990 0.081 0.000 1.269 632 C CA 1.490 60.575 59.018 0.112 0.000 1.774 632 C CB -1.479 26.398 27.740 0.229 0.000 1.993 632 C HN 0.550 nan 8.230 nan 0.000 0.496 633 T N 0.924 115.498 114.554 0.034 0.000 2.812 633 T HA -0.045 4.305 4.350 0.000 0.000 0.264 633 T C 1.801 176.397 174.700 -0.173 0.000 1.042 633 T CA 0.913 62.973 62.100 -0.067 0.000 1.140 633 T CB -0.175 68.573 68.868 -0.201 0.000 0.870 633 T HN 0.472 nan 8.240 nan 0.000 0.445 634 L N 0.517 121.681 121.223 -0.098 0.000 1.994 634 L HA -0.099 4.241 4.340 0.000 0.000 0.208 634 L C 2.706 179.588 176.870 0.021 0.000 1.071 634 L CA 1.560 56.391 54.840 -0.014 0.000 0.745 634 L CB -0.354 41.749 42.059 0.074 0.000 0.892 634 L HN 0.243 nan 8.230 nan 0.000 0.431 635 K N -0.423 119.994 120.400 0.028 0.000 2.031 635 K HA -0.078 4.242 4.320 0.000 0.000 0.205 635 K C 1.564 178.090 176.600 -0.123 0.000 1.049 635 K CA 1.295 57.611 56.287 0.048 0.000 0.939 635 K CB -0.005 32.531 32.500 0.061 0.000 0.717 635 K HN 0.410 nan 8.250 nan 0.000 0.438 636 N N -0.551 117.959 118.700 -0.316 0.000 2.445 636 N HA 0.048 4.788 4.740 0.000 0.000 0.204 636 N C 0.016 175.050 175.510 -0.792 0.000 1.098 636 N CA 0.434 53.100 53.050 -0.640 0.000 0.859 636 N CB 0.560 38.413 38.487 -1.057 0.000 1.249 636 N HN 0.011 nan 8.380 nan 0.000 0.462 637 F N 2.819 122.740 119.950 -0.048 0.000 2.530 637 F HA 0.440 4.967 4.527 0.000 0.000 0.318 637 F C -2.302 173.349 175.800 -0.248 0.000 1.356 637 F CA -2.400 55.562 58.000 -0.064 0.000 1.135 637 F CB 0.852 39.829 39.000 -0.037 0.000 1.315 637 F HN -0.183 nan 8.300 nan 0.000 0.549 638 P HA 0.217 nan 4.420 nan 0.000 0.276 638 P C -0.213 177.056 177.300 -0.051 0.000 1.244 638 P CA -0.152 62.776 63.100 -0.287 0.000 0.801 638 P CB 1.635 33.059 31.700 -0.460 0.000 1.006 639 N N -0.528 118.354 118.700 0.303 0.000 2.036 639 N HA 0.330 5.070 4.740 0.000 0.000 0.228 639 N C -0.629 174.949 175.510 0.113 0.000 1.368 639 N CA -0.427 52.737 53.050 0.191 0.000 0.846 639 N CB 0.595 39.182 38.487 0.166 0.000 1.145 639 N HN 0.412 nan 8.380 nan 0.000 0.502 640 A N -0.081 122.751 122.820 0.020 0.000 2.475 640 A HA 0.601 4.921 4.320 0.000 0.000 0.301 640 A C 0.346 177.771 177.584 -0.266 0.000 1.059 640 A CA -0.720 51.155 52.037 -0.271 0.000 0.710 640 A CB 0.813 19.499 19.000 -0.523 0.000 1.288 640 A HN 0.060 nan 8.150 nan 0.000 0.408 641 I N 0.910 121.396 120.570 -0.140 0.000 2.502 641 I HA -0.228 3.942 4.170 0.000 0.000 0.258 641 I C 2.146 178.222 176.117 -0.069 0.000 1.172 641 I CA 2.124 63.383 61.300 -0.068 0.000 1.430 641 I CB 0.038 38.020 38.000 -0.029 0.000 1.086 641 I HN 0.752 nan 8.210 nan 0.000 0.440 642 E N -0.850 119.252 120.200 -0.163 0.000 2.152 642 E HA -0.217 4.133 4.350 0.000 0.000 0.192 642 E C 1.889 178.487 176.600 -0.002 0.000 0.983 642 E CA 1.115 57.459 56.400 -0.092 0.000 0.818 642 E CB -0.733 28.895 29.700 -0.121 0.000 0.758 642 E HN 0.611 nan 8.360 nan 0.000 0.467 643 H N 1.100 120.182 119.070 0.019 0.000 2.363 643 H HA 0.034 4.590 4.556 0.000 0.000 0.301 643 H C 2.112 177.468 175.328 0.046 0.000 1.074 643 H CA 1.534 57.592 56.048 0.015 0.000 1.354 643 H CB -0.703 29.029 29.762 -0.049 0.000 1.397 643 H HN 0.115 nan 8.280 nan 0.000 0.516 644 T N 1.522 116.151 114.554 0.125 0.000 2.652 644 T HA -0.089 4.261 4.350 0.000 0.000 0.267 644 T C 2.435 177.274 174.700 0.232 0.000 1.039 644 T CA 1.009 63.169 62.100 0.099 0.000 1.153 644 T CB -0.367 68.514 68.868 0.020 0.000 0.863 644 T HN 0.116 nan 8.240 nan 0.000 0.428 645 L N 0.792 122.115 121.223 0.166 0.000 2.046 645 L HA -0.120 4.220 4.340 0.000 0.000 0.208 645 L C 3.033 180.013 176.870 0.184 0.000 1.077 645 L CA 1.174 56.117 54.840 0.172 0.000 0.747 645 L CB -0.461 41.667 42.059 0.116 0.000 0.896 645 L HN 0.213 nan 8.230 nan 0.000 0.432 646 Q N -0.662 119.244 119.800 0.177 0.000 2.061 646 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 646 Q C 2.011 178.130 176.000 0.198 0.000 0.984 646 Q CA 2.142 58.037 55.803 0.154 0.000 0.846 646 Q CB -0.435 28.398 28.738 0.158 0.000 0.902 646 Q HN 0.601 nan 8.270 nan 0.000 0.421 647 W N 0.895 122.229 121.300 0.057 0.000 2.335 647 W HA -0.242 4.418 4.660 0.000 0.000 0.311 647 W C 2.208 178.790 176.519 0.105 0.000 1.213 647 W CA 2.674 60.055 57.345 0.059 0.000 1.274 647 W CB -0.492 28.990 29.460 0.038 0.000 1.148 647 W HN 0.181 nan 8.180 nan 0.000 0.498 648 A N 0.509 123.561 122.820 0.386 0.000 1.908 648 A HA -0.242 4.079 4.320 0.000 0.000 0.218 648 A C 1.937 179.627 177.584 0.177 0.000 1.181 648 A CA 2.218 54.408 52.037 0.255 0.000 0.627 648 A CB -0.924 18.266 19.000 0.315 0.000 0.818 648 A HN 0.354 nan 8.150 nan 0.000 0.445 649 R N 0.355 120.898 120.500 0.072 0.000 2.075 649 R HA -0.120 4.220 4.340 0.000 0.000 0.232 649 R C 1.343 177.618 176.300 -0.043 0.000 1.126 649 R CA 2.048 58.094 56.100 -0.091 0.000 0.963 649 R CB -0.703 29.482 30.300 -0.192 0.000 0.858 649 R HN 0.488 nan 8.270 nan 0.000 0.435 650 D N 0.005 120.373 120.400 -0.053 0.000 2.104 650 D HA -0.166 4.474 4.640 0.000 0.000 0.194 650 D C 1.695 177.922 176.300 -0.122 0.000 0.994 650 D CA 1.541 55.487 54.000 -0.089 0.000 0.830 650 D CB -0.279 40.446 40.800 -0.125 0.000 0.959 650 D HN 0.320 nan 8.370 nan 0.000 0.452 651 E N -0.289 119.786 120.200 -0.208 0.000 2.038 651 E HA -0.191 4.159 4.350 0.000 0.000 0.195 651 E C 1.797 178.366 176.600 -0.052 0.000 1.000 651 E CA 0.787 57.072 56.400 -0.190 0.000 0.803 651 E CB -0.460 29.107 29.700 -0.222 0.000 0.750 651 E HN 0.256 nan 8.360 nan 0.000 0.448 652 F N 1.424 121.381 119.950 0.012 0.000 2.120 652 F HA -0.235 4.292 4.527 0.000 0.000 0.300 652 F C 2.111 177.835 175.800 -0.127 0.000 1.095 652 F CA 1.852 59.824 58.000 -0.046 0.000 1.249 652 F CB -0.075 38.977 39.000 0.087 0.000 0.995 652 F HN 0.067 nan 8.300 nan 0.000 0.480 653 E N -0.100 120.203 120.200 0.171 0.000 2.072 653 E HA -0.132 4.218 4.350 0.000 0.000 0.191 653 E C 2.488 179.047 176.600 -0.068 0.000 0.985 653 E CA 1.226 57.680 56.400 0.090 0.000 0.801 653 E CB -1.054 28.680 29.700 0.057 0.000 0.750 653 E HN 0.503 nan 8.360 nan 0.000 0.452 654 G N 0.278 109.000 108.800 -0.130 0.000 2.534 654 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 654 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 654 G C 1.598 176.342 174.900 -0.261 0.000 1.128 654 G CA 0.180 45.189 45.100 -0.153 0.000 0.784 654 G HN 0.121 nan 8.290 nan 0.000 0.542 655 L N -1.565 119.344 121.223 -0.523 0.000 2.362 655 L HA 0.336 4.676 4.340 0.000 0.000 0.204 655 L C 1.510 177.837 176.870 -0.904 0.000 1.060 655 L CA 0.347 54.679 54.840 -0.847 0.000 0.827 655 L CB 0.128 41.290 42.059 -1.496 0.000 1.027 655 L HN 0.091 nan 8.230 nan 0.000 0.474 656 F N -0.870 118.852 119.950 -0.380 0.000 2.682 656 F HA 0.240 4.767 4.527 0.000 0.000 0.308 656 F C 1.800 177.443 175.800 -0.262 0.000 1.093 656 F CA -0.221 57.516 58.000 -0.439 0.000 1.244 656 F CB 0.042 38.546 39.000 -0.827 0.000 1.052 656 F HN -0.119 nan 8.300 nan 0.000 0.573 657 K N -0.636 119.727 120.400 -0.062 0.000 2.524 657 K HA 0.069 4.389 4.320 0.000 0.000 0.210 657 K C 1.948 178.533 176.600 -0.026 0.000 1.340 657 K CA 0.086 56.380 56.287 0.011 0.000 0.880 657 K CB 0.102 32.667 32.500 0.110 0.000 1.616 657 K HN -0.240 nan 8.250 nan 0.000 0.457 658 Q N 1.091 120.874 119.800 -0.028 0.000 2.014 658 Q HA -0.103 4.237 4.340 0.000 0.000 0.207 658 Q C -1.004 174.974 176.000 -0.037 0.000 0.993 658 Q CA 2.213 58.005 55.803 -0.019 0.000 0.850 658 Q CB -1.297 27.433 28.738 -0.014 0.000 0.916 658 Q HN 0.274 nan 8.270 nan 0.000 0.417 659 P HA -0.184 nan 4.420 nan 0.000 0.215 659 P C 1.040 178.272 177.300 -0.112 0.000 1.163 659 P CA 2.369 65.424 63.100 -0.074 0.000 0.894 659 P CB -0.309 31.335 31.700 -0.093 0.000 0.791 660 A N -0.513 122.209 122.820 -0.163 0.000 1.883 660 A HA -0.285 4.035 4.320 0.000 0.000 0.217 660 A C 2.288 179.781 177.584 -0.151 0.000 1.186 660 A CA 2.136 54.050 52.037 -0.204 0.000 0.624 660 A CB -1.499 17.369 19.000 -0.221 0.000 0.822 660 A HN 0.160 nan 8.150 nan 0.000 0.444 661 E N -0.176 119.965 120.200 -0.099 0.000 2.049 661 E HA -0.220 4.130 4.350 0.000 0.000 0.198 661 E C 1.954 178.502 176.600 -0.087 0.000 1.007 661 E CA 1.553 57.910 56.400 -0.072 0.000 0.809 661 E CB -0.118 29.571 29.700 -0.019 0.000 0.749 661 E HN 0.608 nan 8.360 nan 0.000 0.450 662 N N -0.019 118.649 118.700 -0.054 0.000 2.084 662 N HA -0.149 4.591 4.740 0.000 0.000 0.190 662 N C 1.915 177.235 175.510 -0.316 0.000 1.030 662 N CA 1.132 54.127 53.050 -0.091 0.000 0.849 662 N CB -0.488 38.066 38.487 0.112 0.000 1.012 662 N HN 0.049 nan 8.380 nan 0.000 0.423 663 V N 2.170 121.979 119.914 -0.175 0.000 2.392 663 V HA -0.204 3.916 4.120 0.000 0.000 0.249 663 V C 1.950 177.974 176.094 -0.115 0.000 1.059 663 V CA 1.399 63.625 62.300 -0.123 0.000 1.051 663 V CB -0.492 31.301 31.823 -0.050 0.000 0.658 663 V HN 0.303 nan 8.190 nan 0.000 0.455 664 N N -0.101 118.502 118.700 -0.163 0.000 2.106 664 N HA -0.152 4.588 4.740 0.000 0.000 0.188 664 N C 1.961 177.357 175.510 -0.190 0.000 1.029 664 N CA 1.337 54.291 53.050 -0.159 0.000 0.848 664 N CB -0.338 38.044 38.487 -0.175 0.000 1.007 664 N HN 0.563 nan 8.380 nan 0.000 0.423 665 Q N -0.376 119.266 119.800 -0.263 0.000 2.061 665 Q HA -0.198 4.143 4.340 0.000 0.000 0.204 665 Q C 1.822 177.552 176.000 -0.450 0.000 0.984 665 Q CA 1.456 57.080 55.803 -0.299 0.000 0.846 665 Q CB -0.293 28.287 28.738 -0.263 0.000 0.902 665 Q HN 0.476 nan 8.270 nan 0.000 0.421 666 Y N 0.713 120.439 120.300 -0.958 0.000 2.256 666 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 666 Y C 1.456 177.217 175.900 -0.232 0.000 1.155 666 Y CA 1.239 58.928 58.100 -0.684 0.000 1.203 666 Y CB 0.012 38.124 38.460 -0.581 0.000 0.980 666 Y HN 0.041 nan 8.280 nan 0.000 0.530 667 L N -0.710 120.383 121.223 -0.217 0.000 2.591 667 L HA -0.017 4.323 4.340 0.000 0.000 0.228 667 L C 1.609 178.379 176.870 -0.167 0.000 1.133 667 L CA 0.701 55.429 54.840 -0.187 0.000 0.880 667 L CB -0.215 41.834 42.059 -0.018 0.000 1.033 667 L HN 0.215 nan 8.230 nan 0.000 0.450 668 T N -1.915 112.540 114.554 -0.165 0.000 3.111 668 T HA 0.087 4.437 4.350 0.000 0.000 0.236 668 T C 0.514 175.163 174.700 -0.086 0.000 0.984 668 T CA 0.105 62.141 62.100 -0.106 0.000 1.195 668 T CB 0.317 69.136 68.868 -0.082 0.000 0.929 668 T HN 0.212 nan 8.240 nan 0.000 0.431 669 D N 0.713 121.077 120.400 -0.059 0.000 2.549 669 D HA 0.466 5.106 4.640 0.000 0.000 0.270 669 D C 0.386 176.669 176.300 -0.029 0.000 1.181 669 D CA -0.407 53.584 54.000 -0.015 0.000 1.070 669 D CB 1.115 41.947 40.800 0.053 0.000 1.154 669 D HN 0.052 nan 8.370 nan 0.000 0.602 670 S N -1.090 114.614 115.700 0.007 0.000 2.524 670 S HA -0.047 4.423 4.470 0.000 0.000 0.222 670 S C 1.496 176.133 174.600 0.063 0.000 1.040 670 S CA -0.112 58.096 58.200 0.013 0.000 0.915 670 S CB 0.288 63.485 63.200 -0.006 0.000 0.831 670 S HN 0.336 nan 8.310 nan 0.000 0.492 671 K N 1.751 122.191 120.400 0.067 0.000 2.442 671 K HA 0.059 4.379 4.320 0.000 0.000 0.198 671 K C 1.301 177.954 176.600 0.089 0.000 1.044 671 K CA 0.800 57.124 56.287 0.060 0.000 0.948 671 K CB -0.514 32.018 32.500 0.053 0.000 0.762 671 K HN 0.313 nan 8.250 nan 0.000 0.472 672 F N -0.357 119.603 119.950 0.017 0.000 2.074 672 F HA -0.096 4.431 4.527 0.000 0.000 0.293 672 F C 1.771 177.621 175.800 0.084 0.000 1.116 672 F CA 1.264 59.298 58.000 0.057 0.000 1.212 672 F CB -0.434 38.620 39.000 0.090 0.000 0.998 672 F HN -0.156 nan 8.300 nan 0.000 0.471 673 V N 0.741 120.784 119.914 0.216 0.000 2.324 673 V HA -0.351 3.769 4.120 0.000 0.000 0.250 673 V C 2.330 178.414 176.094 -0.017 0.000 1.060 673 V CA 2.396 64.776 62.300 0.133 0.000 1.042 673 V CB -0.867 31.072 31.823 0.194 0.000 0.650 673 V HN 0.504 nan 8.190 nan 0.000 0.450 674 E N 0.313 120.506 120.200 -0.012 0.000 2.005 674 E HA -0.261 4.089 4.350 0.000 0.000 0.191 674 E C 2.393 178.946 176.600 -0.079 0.000 0.987 674 E CA 1.142 57.522 56.400 -0.032 0.000 0.814 674 E CB -0.202 29.493 29.700 -0.008 0.000 0.772 674 E HN 0.316 nan 8.360 nan 0.000 0.453 675 R N 0.403 120.850 120.500 -0.089 0.000 2.133 675 R HA -0.171 4.169 4.340 0.000 0.000 0.245 675 R C 2.296 178.492 176.300 -0.174 0.000 1.137 675 R CA 2.740 58.774 56.100 -0.110 0.000 0.947 675 R CB -1.219 29.026 30.300 -0.093 0.000 0.865 675 R HN 0.278 nan 8.270 nan 0.000 0.437 676 T N 0.823 115.179 114.554 -0.330 0.000 2.759 676 T HA -0.144 4.206 4.350 0.000 0.000 0.269 676 T C 1.489 176.071 174.700 -0.197 0.000 1.042 676 T CA 1.357 63.235 62.100 -0.370 0.000 1.140 676 T CB -0.307 68.136 68.868 -0.707 0.000 0.864 676 T HN 0.136 nan 8.240 nan 0.000 0.455 677 L N 1.166 122.297 121.223 -0.153 0.000 2.362 677 L HA 0.077 4.417 4.340 0.000 0.000 0.219 677 L C 1.892 178.726 176.870 -0.060 0.000 1.134 677 L CA 1.459 56.249 54.840 -0.083 0.000 0.807 677 L CB -0.376 41.650 42.059 -0.054 0.000 0.927 677 L HN 0.088 nan 8.230 nan 0.000 0.447 678 R N -1.099 119.361 120.500 -0.067 0.000 2.391 678 R HA 0.183 4.523 4.340 0.000 0.000 0.249 678 R C -0.380 175.893 176.300 -0.045 0.000 0.957 678 R CA -0.392 55.681 56.100 -0.046 0.000 1.093 678 R CB 0.065 30.340 30.300 -0.041 0.000 1.156 678 R HN 0.103 nan 8.270 nan 0.000 0.526 679 L N 0.840 122.030 121.223 -0.055 0.000 2.343 679 L HA 0.372 4.712 4.340 0.000 0.000 0.275 679 L C 0.008 176.860 176.870 -0.030 0.000 1.056 679 L CA -0.913 53.900 54.840 -0.045 0.000 0.804 679 L CB 1.158 43.182 42.059 -0.059 0.000 1.203 679 L HN 0.107 nan 8.230 nan 0.000 0.440 680 A N 3.840 126.647 122.820 -0.021 0.000 2.550 680 A HA 0.308 4.628 4.320 0.000 0.000 0.273 680 A C 1.546 179.124 177.584 -0.010 0.000 1.017 680 A CA 1.039 53.068 52.037 -0.014 0.000 0.910 680 A CB -1.500 17.494 19.000 -0.011 0.000 0.891 680 A HN 1.510 nan 8.150 nan 0.000 0.507 681 G N 2.651 111.446 108.800 -0.007 0.000 3.282 681 G HA2 -0.486 3.474 3.960 0.000 0.000 0.367 681 G HA3 -0.486 3.474 3.960 0.000 0.000 0.367 681 G C 1.567 176.467 174.900 0.000 0.000 1.377 681 G CA 1.940 47.038 45.100 -0.002 0.000 1.254 681 G HN 1.510 nan 8.290 nan 0.000 0.717 682 T N 0.529 115.086 114.554 0.004 0.000 3.035 682 T HA 0.114 4.464 4.350 0.000 0.000 0.259 682 T C 2.405 177.109 174.700 0.005 0.000 1.078 682 T CA 1.676 63.782 62.100 0.009 0.000 1.132 682 T CB -0.169 68.711 68.868 0.020 0.000 0.900 682 T HN 0.562 nan 8.240 nan 0.000 0.480 683 Q N 0.849 120.649 119.800 -0.000 0.000 2.096 683 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 683 Q C -0.593 175.399 176.000 -0.012 0.000 0.993 683 Q CA 2.059 57.859 55.803 -0.004 0.000 0.862 683 Q CB -1.126 27.606 28.738 -0.011 0.000 0.915 683 Q HN 0.441 nan 8.270 nan 0.000 0.416 684 P HA -0.239 nan 4.420 nan 0.000 0.216 684 P C 1.275 178.566 177.300 -0.016 0.000 1.167 684 P CA 1.300 64.380 63.100 -0.034 0.000 0.914 684 P CB -0.095 31.585 31.700 -0.032 0.000 0.793 685 L N -0.743 120.477 121.223 -0.004 0.000 1.989 685 L HA -0.235 4.105 4.340 0.000 0.000 0.211 685 L C 2.447 179.324 176.870 0.012 0.000 1.071 685 L CA 1.812 56.655 54.840 0.005 0.000 0.749 685 L CB -0.942 41.123 42.059 0.010 0.000 0.890 685 L HN 0.069 nan 8.230 nan 0.000 0.431 686 E N -0.638 119.571 120.200 0.015 0.000 2.068 686 E HA -0.283 4.067 4.350 0.000 0.000 0.207 686 E C 2.111 178.727 176.600 0.027 0.000 1.032 686 E CA 1.964 58.378 56.400 0.023 0.000 0.839 686 E CB -0.271 29.442 29.700 0.023 0.000 0.758 686 E HN 0.258 nan 8.360 nan 0.000 0.457 687 V N 1.393 121.322 119.914 0.025 0.000 2.216 687 V HA -0.279 3.841 4.120 0.000 0.000 0.243 687 V C 2.400 178.528 176.094 0.057 0.000 1.044 687 V CA 1.752 64.082 62.300 0.050 0.000 0.995 687 V CB -0.540 31.306 31.823 0.038 0.000 0.633 687 V HN 0.311 nan 8.190 nan 0.000 0.446 688 L N -0.310 120.935 121.223 0.036 0.000 2.197 688 L HA -0.265 4.075 4.340 0.000 0.000 0.215 688 L C 2.496 179.364 176.870 -0.004 0.000 1.095 688 L CA 1.718 56.572 54.840 0.023 0.000 0.764 688 L CB -0.600 41.465 42.059 0.010 0.000 0.897 688 L HN 0.506 nan 8.230 nan 0.000 0.436 689 E N -0.531 119.675 120.200 0.009 0.000 2.230 689 E HA -0.068 4.282 4.350 0.000 0.000 0.192 689 E C 2.275 178.885 176.600 0.017 0.000 0.987 689 E CA 0.718 57.124 56.400 0.009 0.000 0.841 689 E CB 0.067 29.779 29.700 0.020 0.000 0.783 689 E HN 0.482 nan 8.360 nan 0.000 0.481 690 A N 1.039 123.875 122.820 0.026 0.000 1.898 690 A HA -0.122 4.198 4.320 0.000 0.000 0.216 690 A C 2.463 180.056 177.584 0.015 0.000 1.181 690 A CA 0.940 52.999 52.037 0.036 0.000 0.620 690 A CB -0.622 18.402 19.000 0.039 0.000 0.819 690 A HN 0.088 nan 8.150 nan 0.000 0.442 691 V N 0.174 120.078 119.914 -0.017 0.000 2.287 691 V HA -0.326 3.794 4.120 0.000 0.000 0.248 691 V C 2.793 178.819 176.094 -0.112 0.000 1.053 691 V CA 2.504 64.748 62.300 -0.095 0.000 1.027 691 V CB -0.851 30.857 31.823 -0.192 0.000 0.646 691 V HN 0.739 nan 8.190 nan 0.000 0.447 692 Q N 0.800 120.542 119.800 -0.096 0.000 2.061 692 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 692 Q C 2.285 178.275 176.000 -0.016 0.000 0.984 692 Q CA 2.352 58.112 55.803 -0.072 0.000 0.846 692 Q CB -0.503 28.209 28.738 -0.044 0.000 0.902 692 Q HN 0.583 nan 8.270 nan 0.000 0.421 693 R N -0.905 119.609 120.500 0.023 0.000 2.120 693 R HA -0.019 4.321 4.340 0.000 0.000 0.234 693 R C 2.146 178.515 176.300 0.115 0.000 1.123 693 R CA 1.586 57.730 56.100 0.075 0.000 0.975 693 R CB -0.331 30.027 30.300 0.096 0.000 0.866 693 R HN 0.219 nan 8.270 nan 0.000 0.446 694 S N -0.029 115.731 115.700 0.100 0.000 2.425 694 S HA 0.096 4.566 4.470 0.000 0.000 0.225 694 S C 1.583 176.298 174.600 0.192 0.000 1.024 694 S CA 0.550 58.856 58.200 0.176 0.000 0.951 694 S CB 0.100 63.353 63.200 0.088 0.000 0.796 694 S HN 0.279 nan 8.310 nan 0.000 0.498 695 L N 0.197 121.444 121.223 0.039 0.000 2.307 695 L HA 0.090 4.430 4.340 0.000 0.000 0.211 695 L C 1.486 178.291 176.870 -0.108 0.000 1.099 695 L CA 0.472 55.261 54.840 -0.085 0.000 0.816 695 L CB 0.031 41.998 42.059 -0.153 0.000 0.952 695 L HN 0.198 nan 8.230 nan 0.000 0.455 696 V N -1.862 118.030 119.914 -0.037 0.000 3.444 696 V HA 0.006 4.126 4.120 0.000 0.000 0.210 696 V C 1.920 178.019 176.094 0.009 0.000 1.217 696 V CA -0.134 62.146 62.300 -0.033 0.000 1.302 696 V CB -0.160 31.643 31.823 -0.033 0.000 1.341 696 V HN 0.054 nan 8.190 nan 0.000 0.522 697 L N 0.531 121.776 121.223 0.036 0.000 1.991 697 L HA -0.303 4.037 4.340 0.000 0.000 0.221 697 L C 2.412 179.339 176.870 0.095 0.000 1.079 697 L CA 2.320 57.199 54.840 0.066 0.000 0.778 697 L CB -0.488 41.621 42.059 0.084 0.000 0.893 697 L HN 0.507 nan 8.230 nan 0.000 0.437 698 Q N -0.970 118.912 119.800 0.138 0.000 2.319 698 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 698 Q C 0.497 176.549 176.000 0.086 0.000 0.896 698 Q CA -0.284 55.632 55.803 0.188 0.000 0.942 698 Q CB 0.281 29.214 28.738 0.326 0.000 1.083 698 Q HN 0.249 nan 8.270 nan 0.000 0.510 699 R N 3.584 124.077 120.500 -0.012 0.000 2.473 699 R HA 0.056 4.396 4.340 0.000 0.000 0.315 699 R C -2.329 173.808 176.300 -0.270 0.000 0.972 699 R CA -0.892 55.059 56.100 -0.248 0.000 1.047 699 R CB 0.343 30.597 30.300 -0.077 0.000 0.932 699 R HN 0.016 nan 8.270 nan 0.000 0.411 700 P HA 0.115 nan 4.420 nan 0.000 0.281 700 P C -0.565 176.657 177.300 -0.130 0.000 1.249 700 P CA -0.316 62.661 63.100 -0.204 0.000 0.810 700 P CB 1.434 33.045 31.700 -0.148 0.000 1.008 701 Q N -0.356 119.423 119.800 -0.035 0.000 2.391 701 Q HA 0.144 4.484 4.340 0.000 0.000 0.243 701 Q C 0.699 176.718 176.000 0.032 0.000 0.874 701 Q CA 0.849 56.654 55.803 0.003 0.000 0.950 701 Q CB 0.767 29.512 28.738 0.012 0.000 1.103 701 Q HN 0.499 nan 8.270 nan 0.000 0.544 702 T N -1.569 113.013 114.554 0.047 0.000 2.887 702 T HA 0.222 4.572 4.350 0.000 0.000 0.292 702 T C -0.397 174.407 174.700 0.174 0.000 1.087 702 T CA -0.701 61.457 62.100 0.098 0.000 1.009 702 T CB 0.904 69.817 68.868 0.075 0.000 1.203 702 T HN 0.345 nan 8.240 nan 0.000 0.518 703 W N 2.092 123.396 121.300 0.006 0.000 2.388 703 W HA 0.028 4.688 4.660 0.000 0.000 0.294 703 W C 1.582 178.118 176.519 0.029 0.000 1.212 703 W CA 1.199 58.554 57.345 0.016 0.000 1.271 703 W CB -0.425 29.039 29.460 0.006 0.000 1.126 703 W HN 0.879 nan 8.180 nan 0.000 0.535 704 G N 0.631 109.398 108.800 -0.054 0.000 2.448 704 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 704 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 704 G C 1.080 175.872 174.900 -0.180 0.000 1.127 704 G CA 1.188 46.161 45.100 -0.212 0.000 0.766 704 G HN 0.189 nan 8.290 nan 0.000 0.552 705 D N -0.042 120.315 120.400 -0.071 0.000 2.144 705 D HA -0.056 4.584 4.640 0.000 0.000 0.200 705 D C 2.506 178.792 176.300 -0.024 0.000 0.978 705 D CA 0.611 54.587 54.000 -0.040 0.000 0.833 705 D CB -0.291 40.516 40.800 0.012 0.000 0.961 705 D HN 0.296 nan 8.370 nan 0.000 0.470 706 C N 0.142 119.443 119.300 0.001 0.000 2.446 706 C HA -0.034 4.426 4.460 0.000 0.000 0.277 706 C C 2.913 177.824 174.990 -0.133 0.000 1.275 706 C CA 0.049 59.125 59.018 0.097 0.000 1.727 706 C CB -0.754 27.131 27.740 0.241 0.000 2.010 706 C HN 0.152 nan 8.230 nan 0.000 0.486 707 V N 0.729 120.366 119.914 -0.461 0.000 2.407 707 V HA -0.206 3.914 4.120 0.000 0.000 0.248 707 V C 2.515 178.439 176.094 -0.284 0.000 1.055 707 V CA 2.445 64.467 62.300 -0.463 0.000 1.049 707 V CB -0.989 30.454 31.823 -0.634 0.000 0.662 707 V HN 0.612 nan 8.190 nan 0.000 0.455 708 T N -1.395 112.990 114.554 -0.282 0.000 2.737 708 T HA -0.235 4.115 4.350 0.000 0.000 0.265 708 T C 1.408 175.820 174.700 -0.481 0.000 1.038 708 T CA 1.822 63.695 62.100 -0.379 0.000 1.144 708 T CB -0.345 68.311 68.868 -0.353 0.000 0.866 708 T HN 0.742 nan 8.240 nan 0.000 0.434 709 W N 2.215 123.220 121.300 -0.492 0.000 2.335 709 W HA -0.157 4.503 4.660 0.000 0.000 0.311 709 W C 2.518 178.875 176.519 -0.270 0.000 1.213 709 W CA 1.500 58.562 57.345 -0.473 0.000 1.274 709 W CB -0.638 28.342 29.460 -0.800 0.000 1.148 709 W HN 0.236 nan 8.180 nan 0.000 0.498 710 A N -0.193 122.531 122.820 -0.160 0.000 1.883 710 A HA -0.313 4.008 4.320 0.000 0.000 0.217 710 A C 2.106 179.646 177.584 -0.072 0.000 1.186 710 A CA 2.013 53.946 52.037 -0.174 0.000 0.624 710 A CB -1.806 17.276 19.000 0.138 0.000 0.822 710 A HN 0.569 nan 8.150 nan 0.000 0.444 711 C N -0.777 118.444 119.300 -0.131 0.000 2.413 711 C HA -0.149 4.311 4.460 0.000 0.000 0.276 711 C C 2.564 177.626 174.990 0.119 0.000 1.248 711 C CA 1.397 60.322 59.018 -0.154 0.000 1.742 711 C CB -1.701 25.842 27.740 -0.328 0.000 2.017 711 C HN 0.728 nan 8.230 nan 0.000 0.481 712 H N -2.219 116.772 119.070 -0.133 0.000 2.389 712 H HA -0.167 4.389 4.556 0.000 0.000 0.299 712 H C 2.154 177.408 175.328 -0.123 0.000 1.081 712 H CA 1.692 57.671 56.048 -0.116 0.000 1.345 712 H CB -0.169 29.484 29.762 -0.181 0.000 1.393 712 H HN 0.610 nan 8.280 nan 0.000 0.520 713 H N -0.348 118.547 119.070 -0.291 0.000 2.389 713 H HA -0.157 4.399 4.556 0.000 0.000 0.299 713 H C 2.134 177.413 175.328 -0.082 0.000 1.081 713 H CA 1.462 57.305 56.048 -0.341 0.000 1.345 713 H CB -0.292 29.021 29.762 -0.748 0.000 1.393 713 H HN 0.439 nan 8.280 nan 0.000 0.520 714 W N 0.670 121.905 121.300 -0.108 0.000 2.338 714 W HA -0.214 4.446 4.660 0.000 0.000 0.304 714 W C 2.173 178.525 176.519 -0.279 0.000 1.212 714 W CA 2.054 59.312 57.345 -0.146 0.000 1.264 714 W CB -0.245 29.163 29.460 -0.087 0.000 1.142 714 W HN 0.304 nan 8.180 nan 0.000 0.512 715 H N -0.991 118.210 119.070 0.219 0.000 2.389 715 H HA -0.112 4.444 4.556 0.000 0.000 0.299 715 H C 2.119 177.261 175.328 -0.310 0.000 1.081 715 H CA 2.062 58.135 56.048 0.042 0.000 1.345 715 H CB -0.765 29.027 29.762 0.050 0.000 1.393 715 H HN 0.129 nan 8.280 nan 0.000 0.520 716 T N 1.338 115.730 114.554 -0.270 0.000 2.684 716 T HA -0.135 4.215 4.350 0.000 0.000 0.267 716 T C 2.070 176.433 174.700 -0.562 0.000 1.036 716 T CA 1.168 63.014 62.100 -0.423 0.000 1.148 716 T CB 0.025 68.661 68.868 -0.387 0.000 0.863 716 T HN 0.323 nan 8.240 nan 0.000 0.436 717 Q N -0.103 119.227 119.800 -0.783 0.000 2.163 717 Q HA 0.058 4.398 4.340 0.000 0.000 0.198 717 Q C 1.492 176.824 176.000 -1.113 0.000 0.954 717 Q CA 1.219 56.457 55.803 -0.941 0.000 0.851 717 Q CB -0.206 27.817 28.738 -1.191 0.000 0.928 717 Q HN 0.686 nan 8.270 nan 0.000 0.459 718 Y N -1.933 117.900 120.300 -0.778 0.000 2.458 718 Y HA 0.170 4.720 4.550 0.000 0.000 0.256 718 Y C 1.724 177.176 175.900 -0.745 0.000 1.159 718 Y CA -0.489 57.063 58.100 -0.913 0.000 1.261 718 Y CB 0.060 37.623 38.460 -1.494 0.000 1.119 718 Y HN 0.145 nan 8.280 nan 0.000 0.524 719 C N -0.823 118.174 119.300 -0.505 0.000 3.066 719 C HA 0.138 4.598 4.460 0.000 0.000 0.277 719 C C 2.143 176.943 174.990 -0.317 0.000 2.279 719 C CA 0.402 59.238 59.018 -0.303 0.000 1.720 719 C CB -0.559 27.111 27.740 -0.116 0.000 1.478 719 C HN 0.355 nan 8.230 nan 0.000 0.723 720 N N 2.543 120.967 118.700 -0.461 0.000 2.007 720 N HA -0.134 4.606 4.740 0.000 0.000 0.197 720 N C 1.089 176.186 175.510 -0.690 0.000 1.050 720 N CA 1.965 54.463 53.050 -0.920 0.000 0.856 720 N CB -1.005 36.582 38.487 -1.500 0.000 1.050 720 N HN 0.574 nan 8.380 nan 0.000 0.423 721 N N 0.782 119.171 118.700 -0.517 0.000 2.272 721 N HA -0.080 4.660 4.740 0.000 0.000 0.185 721 N C 1.586 176.998 175.510 -0.163 0.000 1.014 721 N CA 0.440 53.324 53.050 -0.277 0.000 0.870 721 N CB -0.193 38.156 38.487 -0.230 0.000 0.975 721 N HN 0.243 nan 8.380 nan 0.000 0.433 722 I N 1.276 121.715 120.570 -0.218 0.000 2.193 722 I HA -0.144 4.026 4.170 0.000 0.000 0.240 722 I C 2.140 178.219 176.117 -0.062 0.000 1.084 722 I CA 0.968 62.164 61.300 -0.173 0.000 1.365 722 I CB -0.873 36.962 38.000 -0.275 0.000 1.064 722 I HN 0.124 nan 8.210 nan 0.000 0.410 723 R N 0.294 120.766 120.500 -0.046 0.000 2.127 723 R HA -0.239 4.101 4.340 0.000 0.000 0.238 723 R C 2.154 178.558 176.300 0.173 0.000 1.134 723 R CA 1.302 57.449 56.100 0.079 0.000 0.975 723 R CB -0.343 30.041 30.300 0.139 0.000 0.865 723 R HN 0.376 nan 8.270 nan 0.000 0.447 724 Q N 1.122 121.024 119.800 0.170 0.000 2.079 724 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 724 Q C 1.925 178.048 176.000 0.205 0.000 0.974 724 Q CA 1.193 57.120 55.803 0.206 0.000 0.840 724 Q CB -0.260 28.593 28.738 0.191 0.000 0.898 724 Q HN 0.222 nan 8.270 nan 0.000 0.430 725 L N -0.235 121.102 121.223 0.191 0.000 2.046 725 L HA -0.065 4.275 4.340 0.000 0.000 0.208 725 L C 1.907 179.030 176.870 0.422 0.000 1.077 725 L CA 1.637 56.670 54.840 0.322 0.000 0.747 725 L CB -0.444 41.797 42.059 0.304 0.000 0.896 725 L HN 0.360 nan 8.230 nan 0.000 0.432 726 L N -1.316 120.087 121.223 0.301 0.000 2.362 726 L HA -0.197 4.143 4.340 0.000 0.000 0.219 726 L C 2.367 179.375 176.870 0.229 0.000 1.134 726 L CA 1.008 56.019 54.840 0.285 0.000 0.807 726 L CB -0.677 41.462 42.059 0.134 0.000 0.927 726 L HN 0.463 nan 8.230 nan 0.000 0.447 727 H N 0.218 119.349 119.070 0.101 0.000 2.343 727 H HA -0.055 4.502 4.556 0.000 0.000 0.303 727 H C 2.046 177.333 175.328 -0.069 0.000 1.068 727 H CA 1.608 57.670 56.048 0.024 0.000 1.359 727 H CB 0.283 30.053 29.762 0.015 0.000 1.402 727 H HN 0.147 nan 8.280 nan 0.000 0.515 728 N N -0.641 118.014 118.700 -0.076 0.000 2.331 728 N HA -0.030 4.710 4.740 0.000 0.000 0.180 728 N C -0.789 174.192 175.510 -0.882 0.000 1.019 728 N CA 0.785 53.525 53.050 -0.518 0.000 0.881 728 N CB 0.305 38.395 38.487 -0.663 0.000 0.972 728 N HN 0.227 nan 8.380 nan 0.000 0.435 729 F N -0.408 119.545 119.950 0.004 0.000 2.931 729 F HA 0.407 4.934 4.527 0.000 0.000 0.375 729 F C -2.436 173.542 175.800 0.296 0.000 1.243 729 F CA -2.502 55.461 58.000 -0.062 0.000 1.206 729 F CB 1.568 40.391 39.000 -0.294 0.000 1.643 729 F HN -0.275 nan 8.300 nan 0.000 0.593 730 P HA 0.061 nan 4.420 nan 0.000 0.269 730 P C -1.919 175.657 177.300 0.461 0.000 1.217 730 P CA -0.821 62.441 63.100 0.269 0.000 0.783 730 P CB 0.498 32.264 31.700 0.109 0.000 0.898 731 P HA -0.175 nan 4.420 nan 0.000 0.218 731 P C 0.419 177.928 177.300 0.348 0.000 1.148 731 P CA 1.641 64.885 63.100 0.241 0.000 0.822 731 P CB -0.256 31.471 31.700 0.045 0.000 0.784 732 D N -2.442 118.101 120.400 0.237 0.000 2.395 732 D HA -0.002 4.638 4.640 0.000 0.000 0.226 732 D C 0.437 176.843 176.300 0.177 0.000 1.146 732 D CA -0.152 53.958 54.000 0.183 0.000 0.830 732 D CB -0.767 40.096 40.800 0.105 0.000 0.958 732 D HN 0.047 nan 8.370 nan 0.000 0.501 733 Q N 0.663 120.607 119.800 0.239 0.000 2.337 733 Q HA 0.253 4.593 4.340 0.000 0.000 0.270 733 Q C -0.209 175.879 176.000 0.147 0.000 1.002 733 Q CA 0.129 56.021 55.803 0.148 0.000 0.888 733 Q CB 1.255 30.055 28.738 0.103 0.000 1.222 733 Q HN 0.373 nan 8.270 nan 0.000 0.400 734 L N 1.389 122.665 121.223 0.088 0.000 2.313 734 L HA 0.495 4.835 4.340 0.000 0.000 0.268 734 L C 0.629 177.540 176.870 0.069 0.000 1.010 734 L CA -0.801 54.087 54.840 0.080 0.000 0.814 734 L CB 1.847 43.936 42.059 0.051 0.000 1.304 734 L HN 0.535 nan 8.230 nan 0.000 0.441 735 T N -1.204 113.387 114.554 0.063 0.000 2.810 735 T HA 0.064 4.414 4.350 0.000 0.000 0.277 735 T C 1.224 175.940 174.700 0.027 0.000 0.973 735 T CA -0.096 62.035 62.100 0.052 0.000 0.949 735 T CB 1.260 70.147 68.868 0.032 0.000 1.075 735 T HN 0.809 nan 8.240 nan 0.000 0.537 736 S N 0.356 116.068 115.700 0.019 0.000 2.423 736 S HA -0.100 4.370 4.470 0.000 0.000 0.231 736 S C 1.918 176.522 174.600 0.007 0.000 1.014 736 S CA 0.942 59.148 58.200 0.010 0.000 0.965 736 S CB -0.656 62.548 63.200 0.007 0.000 0.785 736 S HN 0.704 nan 8.310 nan 0.000 0.495 737 S N 0.418 116.121 115.700 0.006 0.000 2.650 737 S HA 0.451 4.921 4.470 0.000 0.000 0.219 737 S C 1.602 176.205 174.600 0.005 0.000 0.960 737 S CA 0.310 58.511 58.200 0.002 0.000 0.925 737 S CB -0.625 62.573 63.200 -0.004 0.000 0.775 737 S HN 1.331 nan 8.310 nan 0.000 0.525 738 G N 0.618 109.424 108.800 0.010 0.000 2.179 738 G HA2 -0.171 3.789 3.960 0.000 0.000 0.260 738 G HA3 -0.171 3.789 3.960 0.000 0.000 0.260 738 G C 0.310 175.221 174.900 0.017 0.000 0.977 738 G CA -0.011 45.097 45.100 0.014 0.000 0.641 738 G HN 1.235 nan 8.290 nan 0.000 0.533 739 A N 0.400 123.228 122.820 0.013 0.000 2.313 739 A HA 0.727 5.047 4.320 0.000 0.000 0.261 739 A C -1.993 175.608 177.584 0.028 0.000 1.090 739 A CA -0.935 51.107 52.037 0.009 0.000 0.807 739 A CB 0.482 19.474 19.000 -0.013 0.000 1.055 739 A HN 0.156 nan 8.150 nan 0.000 0.492 740 P HA 0.178 nan 4.420 nan 0.000 0.276 740 P C 0.224 177.542 177.300 0.031 0.000 1.235 740 P CA -0.184 62.958 63.100 0.070 0.000 0.772 740 P CB 0.361 32.108 31.700 0.079 0.000 0.871 741 F N 2.960 122.846 119.950 -0.107 0.000 2.146 741 F HA 0.021 4.548 4.527 0.000 0.000 0.298 741 F C 0.494 176.058 175.800 -0.394 0.000 1.096 741 F CA 0.784 58.594 58.000 -0.316 0.000 1.275 741 F CB -0.282 38.453 39.000 -0.442 0.000 1.008 741 F HN 0.294 nan 8.300 nan 0.000 0.480 742 W N 2.204 123.482 121.300 -0.037 0.000 1.438 742 W HA 0.345 5.005 4.660 0.000 0.000 0.455 742 W C 0.218 176.668 176.519 -0.116 0.000 0.656 742 W CA -0.197 57.085 57.345 -0.105 0.000 2.049 742 W CB -0.122 29.396 29.460 0.096 0.000 1.683 742 W HN -0.077 nan 8.180 nan 0.000 0.228 743 S N 0.616 116.285 115.700 -0.050 0.000 2.556 743 S HA 0.798 5.268 4.470 0.000 0.000 0.271 743 S C 0.465 175.015 174.600 -0.084 0.000 1.135 743 S CA 0.203 58.386 58.200 -0.027 0.000 0.858 743 S CB 1.073 64.253 63.200 -0.034 0.000 1.114 743 S HN 0.863 nan 8.310 nan 0.000 0.468 744 G N 3.569 112.346 108.800 -0.038 0.000 2.536 744 G HA2 -0.213 3.747 3.960 0.000 0.000 0.280 744 G HA3 -0.213 3.747 3.960 0.000 0.000 0.280 744 G C -1.505 173.376 174.900 -0.032 0.000 1.152 744 G CA 0.133 45.206 45.100 -0.046 0.000 0.970 744 G HN 0.888 nan 8.290 nan 0.000 0.549 745 P HA 0.142 nan 4.420 nan 0.000 0.244 745 P C 0.193 177.489 177.300 -0.007 0.000 1.211 745 P CA 0.973 64.059 63.100 -0.024 0.000 0.760 745 P CB -0.026 31.645 31.700 -0.050 0.000 0.961 746 K N 0.691 121.075 120.400 -0.026 0.000 2.221 746 K HA 0.454 4.774 4.320 0.000 0.000 0.258 746 K C 0.036 176.786 176.600 0.251 0.000 0.944 746 K CA -0.633 55.703 56.287 0.083 0.000 0.823 746 K CB 2.046 34.435 32.500 -0.184 0.000 1.113 746 K HN -0.077 nan 8.250 nan 0.000 0.431 747 R N 1.297 122.025 120.500 0.381 0.000 2.393 747 R HA 0.247 4.587 4.340 0.000 0.000 0.315 747 R C -0.791 175.609 176.300 0.167 0.000 0.952 747 R CA -0.623 55.641 56.100 0.274 0.000 0.842 747 R CB 1.524 31.972 30.300 0.247 0.000 1.163 747 R HN 0.598 nan 8.270 nan 0.000 0.450 748 C N 6.172 125.351 119.300 -0.200 0.000 2.629 748 C HA 0.378 4.838 4.460 0.000 0.000 0.410 748 C C -1.672 172.931 174.990 -0.645 0.000 1.339 748 C CA -1.337 57.057 59.018 -1.041 0.000 1.810 748 C CB -0.262 26.876 27.740 -1.004 0.000 2.549 748 C HN 0.623 nan 8.230 nan 0.000 0.589 749 P HA 0.374 nan 4.420 nan 0.000 0.281 749 P C -1.409 175.671 177.300 -0.366 0.000 1.281 749 P CA 0.135 62.819 63.100 -0.693 0.000 0.811 749 P CB 1.086 32.006 31.700 -1.299 0.000 1.154 750 H N -2.006 116.825 119.070 -0.399 0.000 2.771 750 H HA 0.463 5.019 4.556 0.000 0.000 0.361 750 H C -2.953 172.243 175.328 -0.221 0.000 1.108 750 H CA -2.704 53.193 56.048 -0.252 0.000 1.201 750 H CB 1.294 30.948 29.762 -0.179 0.000 1.681 750 H HN 0.179 nan 8.280 nan 0.000 0.534 751 P HA 0.073 nan 4.420 nan 0.000 0.271 751 P C -0.326 176.867 177.300 -0.178 0.000 1.218 751 P CA -0.481 62.488 63.100 -0.218 0.000 0.780 751 P CB 1.414 33.056 31.700 -0.096 0.000 0.901 752 L N 2.346 123.440 121.223 -0.215 0.000 2.416 752 L HA 0.454 4.794 4.340 0.000 0.000 0.262 752 L C 0.990 177.971 176.870 0.184 0.000 1.093 752 L CA 0.355 55.165 54.840 -0.050 0.000 0.801 752 L CB 0.486 42.445 42.059 -0.166 0.000 1.191 752 L HN 0.350 nan 8.230 nan 0.000 0.459 753 T N 1.686 116.438 114.554 0.330 0.000 2.815 753 T HA 0.328 4.678 4.350 0.000 0.000 0.289 753 T C -0.415 174.525 174.700 0.399 0.000 1.000 753 T CA -0.306 62.006 62.100 0.354 0.000 0.958 753 T CB 0.197 69.198 68.868 0.222 0.000 0.944 753 T HN 0.202 nan 8.240 nan 0.000 0.442 754 F N 3.536 123.538 119.950 0.087 0.000 2.629 754 F HA 0.270 4.797 4.527 0.000 0.000 0.377 754 F C 0.562 176.368 175.800 0.011 0.000 1.101 754 F CA 0.385 58.163 58.000 -0.369 0.000 1.301 754 F CB 0.423 39.055 39.000 -0.613 0.000 1.062 754 F HN 0.460 nan 8.300 nan 0.000 0.583 755 D N 4.768 124.854 120.400 -0.523 0.000 2.470 755 D HA 0.177 4.817 4.640 0.000 0.000 0.233 755 D C 0.273 176.208 176.300 -0.608 0.000 1.372 755 D CA -0.465 53.299 54.000 -0.393 0.000 0.994 755 D CB 1.097 41.727 40.800 -0.283 0.000 1.377 755 D HN 0.235 nan 8.370 nan 0.000 0.586 756 V N 3.398 123.072 119.914 -0.400 0.000 2.453 756 V HA -0.184 3.936 4.120 0.000 0.000 0.252 756 V C 1.754 177.730 176.094 -0.195 0.000 1.068 756 V CA 1.412 63.566 62.300 -0.242 0.000 1.070 756 V CB -0.472 31.343 31.823 -0.015 0.000 0.664 756 V HN 0.633 nan 8.190 nan 0.000 0.461 757 N N 0.640 119.228 118.700 -0.187 0.000 2.461 757 N HA -0.023 4.717 4.740 0.000 0.000 0.188 757 N C 0.655 176.048 175.510 -0.195 0.000 1.134 757 N CA 0.168 53.131 53.050 -0.144 0.000 0.878 757 N CB -0.268 38.157 38.487 -0.103 0.000 0.972 757 N HN 0.449 nan 8.380 nan 0.000 0.456 758 N N 1.242 119.746 118.700 -0.326 0.000 2.462 758 N HA 0.081 4.821 4.740 0.000 0.000 0.242 758 N C 0.681 176.035 175.510 -0.260 0.000 1.010 758 N CA 0.083 52.891 53.050 -0.403 0.000 0.939 758 N CB 0.837 38.784 38.487 -0.900 0.000 1.127 758 N HN -0.121 nan 8.380 nan 0.000 0.509 759 T N 3.868 118.340 114.554 -0.136 0.000 2.680 759 T HA -0.203 4.147 4.350 0.000 0.000 0.268 759 T C 1.859 176.564 174.700 0.008 0.000 1.033 759 T CA 1.044 63.117 62.100 -0.045 0.000 1.152 759 T CB -0.091 68.766 68.868 -0.019 0.000 0.859 759 T HN 0.509 nan 8.240 nan 0.000 0.452 760 L N -0.046 121.181 121.223 0.006 0.000 2.012 760 L HA -0.189 4.151 4.340 0.000 0.000 0.210 760 L C 2.574 179.578 176.870 0.223 0.000 1.073 760 L CA 1.868 56.775 54.840 0.112 0.000 0.748 760 L CB -0.489 41.639 42.059 0.116 0.000 0.891 760 L HN 0.547 nan 8.230 nan 0.000 0.431 761 H N -0.822 118.211 119.070 -0.062 0.000 2.319 761 H HA -0.249 4.307 4.556 0.000 0.000 0.299 761 H C 2.374 177.686 175.328 -0.026 0.000 1.092 761 H CA 1.310 57.258 56.048 -0.167 0.000 1.302 761 H CB 0.076 29.393 29.762 -0.743 0.000 1.373 761 H HN 0.341 nan 8.280 nan 0.000 0.497 762 L N 0.872 122.142 121.223 0.078 0.000 2.046 762 L HA -0.191 4.149 4.340 0.000 0.000 0.208 762 L C 1.852 178.834 176.870 0.188 0.000 1.077 762 L CA 1.142 56.056 54.840 0.123 0.000 0.747 762 L CB -0.273 41.821 42.059 0.058 0.000 0.896 762 L HN 0.306 nan 8.230 nan 0.000 0.432 763 D N -0.874 119.636 120.400 0.183 0.000 2.133 763 D HA -0.287 4.353 4.640 0.000 0.000 0.195 763 D C 1.795 178.257 176.300 0.270 0.000 0.997 763 D CA 1.521 55.644 54.000 0.205 0.000 0.840 763 D CB -0.251 40.661 40.800 0.186 0.000 0.947 763 D HN 0.378 nan 8.370 nan 0.000 0.452 764 Y N 1.342 121.771 120.300 0.214 0.000 2.133 764 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 764 Y C 2.327 178.424 175.900 0.329 0.000 1.134 764 Y CA 1.225 59.497 58.100 0.287 0.000 1.133 764 Y CB -0.370 38.300 38.460 0.350 0.000 0.987 764 Y HN -0.209 nan 8.280 nan 0.000 0.502 765 V N 0.312 120.462 119.914 0.395 0.000 2.255 765 V HA -0.394 3.726 4.120 0.000 0.000 0.247 765 V C 2.446 178.620 176.094 0.133 0.000 1.051 765 V CA 2.123 64.570 62.300 0.245 0.000 1.018 765 V CB -0.764 31.193 31.823 0.223 0.000 0.641 765 V HN 0.439 nan 8.190 nan 0.000 0.445 766 M N -0.005 119.684 119.600 0.148 0.000 2.088 766 M HA -0.256 4.224 4.480 0.000 0.000 0.256 766 M C 2.350 178.663 176.300 0.021 0.000 1.071 766 M CA 2.632 58.004 55.300 0.119 0.000 1.097 766 M CB -1.655 31.027 32.600 0.137 0.000 1.315 766 M HN 0.443 nan 8.290 nan 0.000 0.406 767 A N -0.325 122.536 122.820 0.068 0.000 1.873 767 A HA 0.076 4.396 4.320 0.000 0.000 0.215 767 A C 2.433 180.027 177.584 0.015 0.000 1.186 767 A CA 2.181 54.257 52.037 0.064 0.000 0.616 767 A CB -1.028 18.156 19.000 0.307 0.000 0.823 767 A HN 0.495 nan 8.150 nan 0.000 0.442 768 A N -0.111 122.768 122.820 0.099 0.000 1.902 768 A HA 0.159 4.479 4.320 0.000 0.000 0.217 768 A C 2.506 180.243 177.584 0.255 0.000 1.181 768 A CA 2.169 54.329 52.037 0.205 0.000 0.623 768 A CB -1.035 18.088 19.000 0.206 0.000 0.818 768 A HN 1.048 nan 8.150 nan 0.000 0.443 769 A N -0.006 122.936 122.820 0.204 0.000 1.902 769 A HA -0.185 4.135 4.320 0.000 0.000 0.217 769 A C 2.025 179.790 177.584 0.301 0.000 1.181 769 A CA 1.637 53.801 52.037 0.212 0.000 0.623 769 A CB -0.616 18.327 19.000 -0.096 0.000 0.818 769 A HN 0.567 nan 8.150 nan 0.000 0.443 770 N N 0.058 118.852 118.700 0.156 0.000 2.084 770 N HA -0.092 4.648 4.740 0.000 0.000 0.190 770 N C 1.760 177.182 175.510 -0.147 0.000 1.030 770 N CA 1.488 54.517 53.050 -0.035 0.000 0.849 770 N CB -0.372 37.744 38.487 -0.618 0.000 1.012 770 N HN 0.487 nan 8.380 nan 0.000 0.423 771 L N -0.251 120.762 121.223 -0.349 0.000 2.083 771 L HA -0.152 4.188 4.340 0.000 0.000 0.209 771 L C 2.279 178.856 176.870 -0.489 0.000 1.083 771 L CA 0.895 55.332 54.840 -0.672 0.000 0.752 771 L CB -0.442 40.614 42.059 -1.672 0.000 0.899 771 L HN 0.069 nan 8.230 nan 0.000 0.433 772 F N 0.701 120.429 119.950 -0.370 0.000 2.134 772 F HA -0.210 4.317 4.527 0.000 0.000 0.299 772 F C 2.428 178.196 175.800 -0.052 0.000 1.097 772 F CA 1.133 59.013 58.000 -0.201 0.000 1.264 772 F CB -0.295 38.473 39.000 -0.386 0.000 1.001 772 F HN 0.002 nan 8.300 nan 0.000 0.479 773 A N -0.015 122.864 122.820 0.098 0.000 1.865 773 A HA -0.272 4.048 4.320 0.000 0.000 0.217 773 A C 2.169 179.715 177.584 -0.063 0.000 1.191 773 A CA 1.955 54.042 52.037 0.082 0.000 0.623 773 A CB -1.057 18.088 19.000 0.241 0.000 0.826 773 A HN 0.565 nan 8.150 nan 0.000 0.444 774 Q N -1.319 118.418 119.800 -0.106 0.000 2.077 774 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 774 Q C 2.186 178.088 176.000 -0.163 0.000 0.989 774 Q CA 2.045 57.759 55.803 -0.148 0.000 0.853 774 Q CB -0.488 28.183 28.738 -0.113 0.000 0.907 774 Q HN 0.641 nan 8.270 nan 0.000 0.418 775 T N -0.540 113.895 114.554 -0.199 0.000 2.822 775 T HA -0.184 4.166 4.350 0.000 0.000 0.270 775 T C 0.537 175.024 174.700 -0.354 0.000 1.064 775 T CA 1.234 63.168 62.100 -0.277 0.000 1.131 775 T CB -0.129 68.491 68.868 -0.413 0.000 0.858 775 T HN 0.333 nan 8.240 nan 0.000 0.483 776 Y N -0.588 119.571 120.300 -0.234 0.000 2.531 776 Y HA 0.403 4.952 4.550 -0.000 0.000 0.249 776 Y C 1.639 177.453 175.900 -0.142 0.000 1.168 776 Y CA -0.215 57.779 58.100 -0.177 0.000 1.226 776 Y CB 0.518 38.824 38.460 -0.257 0.000 1.177 776 Y HN 0.212 nan 8.280 nan 0.000 0.527 777 G N 0.916 109.588 108.800 -0.214 0.000 2.147 777 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 777 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 777 G C -0.130 174.608 174.900 -0.271 0.000 1.005 777 G CA 0.043 44.803 45.100 -0.567 0.000 0.713 777 G HN 0.246 nan 8.290 nan 0.000 0.515 778 L N 0.260 121.398 121.223 -0.141 0.000 2.360 778 L HA 0.558 4.898 4.340 0.000 0.000 0.271 778 L C 0.910 177.711 176.870 -0.115 0.000 1.057 778 L CA -0.778 54.014 54.840 -0.081 0.000 0.803 778 L CB 1.389 43.457 42.059 0.014 0.000 1.207 778 L HN 0.085 nan 8.230 nan 0.000 0.445 779 T N 1.028 115.503 114.554 -0.131 0.000 2.869 779 T HA 0.388 4.738 4.350 0.000 0.000 0.295 779 T C 0.445 174.935 174.700 -0.351 0.000 0.987 779 T CA -0.221 61.758 62.100 -0.203 0.000 1.109 779 T CB 1.525 70.278 68.868 -0.192 0.000 0.932 779 T HN 0.796 nan 8.240 nan 0.000 0.518 780 G N 0.996 109.500 108.800 -0.492 0.000 2.782 780 G HA2 0.663 4.623 3.960 0.000 0.000 0.201 780 G HA3 0.663 4.623 3.960 0.000 0.000 0.201 780 G C -0.635 173.541 174.900 -1.205 0.000 1.374 780 G CA -0.490 43.943 45.100 -1.112 0.000 1.039 780 G HN 0.789 nan 8.290 nan 0.000 0.576 781 S N -2.291 112.692 115.700 -1.195 0.000 2.547 781 S HA 0.374 4.844 4.470 0.000 0.000 0.270 781 S C -0.621 173.892 174.600 -0.146 0.000 1.150 781 S CA -0.509 57.362 58.200 -0.548 0.000 0.850 781 S CB 1.799 64.685 63.200 -0.524 0.000 1.118 781 S HN 0.482 nan 8.310 nan 0.000 0.461 782 Q N 1.017 120.805 119.800 -0.020 0.000 2.179 782 Q HA 0.217 4.557 4.340 0.000 0.000 0.213 782 Q C -0.908 175.151 176.000 0.099 0.000 0.833 782 Q CA -0.251 55.603 55.803 0.086 0.000 0.990 782 Q CB 0.510 29.328 28.738 0.133 0.000 1.132 782 Q HN 0.577 nan 8.270 nan 0.000 0.493 783 D N 1.184 121.641 120.400 0.094 0.000 2.402 783 D HA 0.050 4.690 4.640 0.000 0.000 0.235 783 D C 0.738 177.117 176.300 0.132 0.000 1.226 783 D CA 0.140 54.199 54.000 0.099 0.000 0.918 783 D CB 0.499 41.352 40.800 0.088 0.000 1.043 783 D HN 0.152 nan 8.370 nan 0.000 0.506 784 R N 2.343 122.910 120.500 0.111 0.000 2.081 784 R HA -0.146 4.195 4.340 0.000 0.000 0.235 784 R C 1.992 178.349 176.300 0.095 0.000 1.131 784 R CA 1.382 57.547 56.100 0.109 0.000 0.960 784 R CB -0.043 30.310 30.300 0.089 0.000 0.856 784 R HN 0.404 nan 8.270 nan 0.000 0.436 785 A N 1.348 124.216 122.820 0.079 0.000 1.902 785 A HA -0.120 4.200 4.320 0.000 0.000 0.217 785 A C 2.386 180.016 177.584 0.077 0.000 1.181 785 A CA 1.703 53.779 52.037 0.066 0.000 0.623 785 A CB -0.592 18.440 19.000 0.053 0.000 0.818 785 A HN 0.398 nan 8.150 nan 0.000 0.443 786 A N -0.595 122.284 122.820 0.099 0.000 1.877 786 A HA -0.005 4.315 4.320 0.000 0.000 0.216 786 A C 2.223 179.882 177.584 0.124 0.000 1.186 786 A CA 1.793 53.901 52.037 0.117 0.000 0.620 786 A CB -0.987 18.105 19.000 0.153 0.000 0.822 786 A HN 0.406 nan 8.150 nan 0.000 0.443 787 V N -0.054 119.951 119.914 0.152 0.000 2.407 787 V HA -0.247 3.873 4.120 0.000 0.000 0.248 787 V C 3.037 179.169 176.094 0.062 0.000 1.055 787 V CA 1.865 64.227 62.300 0.104 0.000 1.049 787 V CB -1.223 30.682 31.823 0.136 0.000 0.662 787 V HN 0.622 nan 8.190 nan 0.000 0.455 788 A N -0.600 122.266 122.820 0.077 0.000 1.902 788 A HA -0.249 4.071 4.320 0.000 0.000 0.217 788 A C 2.573 180.189 177.584 0.054 0.000 1.181 788 A CA 2.309 54.387 52.037 0.068 0.000 0.623 788 A CB -0.786 18.248 19.000 0.056 0.000 0.818 788 A HN 0.498 nan 8.150 nan 0.000 0.443 789 S N -0.413 115.317 115.700 0.050 0.000 2.356 789 S HA -0.103 4.367 4.470 0.000 0.000 0.223 789 S C 1.955 176.571 174.600 0.026 0.000 1.032 789 S CA 1.453 59.676 58.200 0.039 0.000 1.005 789 S CB -0.533 62.694 63.200 0.044 0.000 0.867 789 S HN 0.473 nan 8.310 nan 0.000 0.449 790 L N 1.058 122.292 121.223 0.019 0.000 2.079 790 L HA -0.093 4.247 4.340 0.000 0.000 0.210 790 L C 2.474 179.324 176.870 -0.033 0.000 1.081 790 L CA 1.052 55.883 54.840 -0.015 0.000 0.752 790 L CB -0.561 41.465 42.059 -0.056 0.000 0.896 790 L HN 0.340 nan 8.230 nan 0.000 0.433 791 L N -0.783 120.430 121.223 -0.018 0.000 2.083 791 L HA -0.244 4.096 4.340 0.000 0.000 0.209 791 L C 2.670 179.543 176.870 0.005 0.000 1.083 791 L CA 1.141 55.970 54.840 -0.017 0.000 0.752 791 L CB -0.438 41.651 42.059 0.052 0.000 0.899 791 L HN 0.342 nan 8.230 nan 0.000 0.433 792 Q N -0.586 119.229 119.800 0.025 0.000 2.197 792 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 792 Q C 1.959 177.966 176.000 0.011 0.000 0.984 792 Q CA 1.809 57.629 55.803 0.028 0.000 0.869 792 Q CB -0.050 28.704 28.738 0.027 0.000 0.906 792 Q HN 0.444 nan 8.270 nan 0.000 0.426 793 S N -0.426 115.273 115.700 -0.003 0.000 2.575 793 S HA 0.099 4.569 4.470 0.000 0.000 0.215 793 S C 0.266 174.854 174.600 -0.021 0.000 0.966 793 S CA -0.253 57.942 58.200 -0.009 0.000 0.911 793 S CB 0.588 63.783 63.200 -0.009 0.000 0.780 793 S HN 0.002 nan 8.310 nan 0.000 0.514 794 V N 2.762 122.654 119.914 -0.036 0.000 2.455 794 V HA 0.222 4.342 4.120 0.000 0.000 0.273 794 V C 0.055 176.133 176.094 -0.027 0.000 1.045 794 V CA -0.192 62.078 62.300 -0.049 0.000 0.976 794 V CB 0.888 32.647 31.823 -0.108 0.000 0.993 794 V HN 0.344 nan 8.190 nan 0.000 0.475 795 Q N 3.009 122.813 119.800 0.007 0.000 2.293 795 Q HA 0.572 4.912 4.340 0.000 0.000 0.261 795 Q C -0.991 174.993 176.000 -0.027 0.000 0.960 795 Q CA -0.583 55.210 55.803 -0.016 0.000 0.882 795 Q CB 2.360 31.090 28.738 -0.013 0.000 1.275 795 Q HN 0.671 nan 8.270 nan 0.000 0.445 796 V N 3.702 123.518 119.914 -0.164 0.000 2.407 796 V HA 0.327 4.447 4.120 0.000 0.000 0.278 796 V C -2.060 173.870 176.094 -0.274 0.000 1.037 796 V CA -1.871 60.222 62.300 -0.344 0.000 0.900 796 V CB 0.666 32.125 31.823 -0.605 0.000 0.983 796 V HN 0.721 nan 8.190 nan 0.000 0.459 797 P HA 0.180 nan 4.420 nan 0.000 0.265 797 P C 0.006 177.244 177.300 -0.103 0.000 1.193 797 P CA -0.114 62.879 63.100 -0.178 0.000 0.765 797 P CB 0.450 32.038 31.700 -0.188 0.000 0.823 798 E N 1.230 121.398 120.200 -0.054 0.000 2.422 798 E HA 0.255 4.605 4.350 0.000 0.000 0.260 798 E C -0.640 175.996 176.600 0.059 0.000 1.108 798 E CA 0.241 56.638 56.400 -0.005 0.000 0.943 798 E CB 0.267 29.954 29.700 -0.022 0.000 0.961 798 E HN 0.360 nan 8.360 nan 0.000 0.443 799 F N 0.195 120.103 119.950 -0.070 0.000 2.576 799 F HA 0.460 4.987 4.527 0.000 0.000 0.313 799 F C -1.053 174.710 175.800 -0.062 0.000 1.078 799 F CA -0.272 57.687 58.000 -0.069 0.000 0.921 799 F CB 2.277 41.237 39.000 -0.065 0.000 1.232 799 F HN 0.221 nan 8.300 nan 0.000 0.459 800 T N 5.188 119.032 114.554 -1.184 0.000 3.071 800 T HA 0.363 4.713 4.350 0.000 0.000 0.311 800 T C -2.904 171.125 174.700 -1.117 0.000 1.042 800 T CA -1.089 60.533 62.100 -0.795 0.000 1.028 800 T CB 2.106 70.722 68.868 -0.419 0.000 1.068 800 T HN 0.265 nan 8.240 nan 0.000 0.451 801 P HA 0.174 nan 4.420 nan 0.000 0.265 801 P C -0.213 176.726 177.300 -0.602 0.000 1.193 801 P CA -0.293 62.482 63.100 -0.541 0.000 0.765 801 P CB 0.540 31.955 31.700 -0.476 0.000 0.823 802 K N 1.306 121.460 120.400 -0.410 0.000 2.177 802 K HA 0.392 4.712 4.320 0.000 0.000 0.238 802 K C 0.858 177.328 176.600 -0.218 0.000 1.015 802 K CA -0.584 55.535 56.287 -0.281 0.000 0.922 802 K CB 0.551 32.954 32.500 -0.161 0.000 1.127 802 K HN 0.241 nan 8.250 nan 0.000 0.469 803 S N 0.362 116.002 115.700 -0.100 0.000 2.327 803 S HA -0.027 4.443 4.470 0.000 0.000 0.213 803 S C 1.532 176.124 174.600 -0.014 0.000 1.032 803 S CA 0.727 58.920 58.200 -0.011 0.000 0.960 803 S CB -0.415 62.781 63.200 -0.007 0.000 0.900 803 S HN 0.837 nan 8.310 nan 0.000 0.469 804 G N 2.559 111.343 108.800 -0.028 0.000 3.392 804 G HA2 0.393 4.353 3.960 0.000 0.000 0.247 804 G HA3 0.393 4.353 3.960 0.000 0.000 0.247 804 G C -0.308 174.577 174.900 -0.025 0.000 1.161 804 G CA -0.223 44.861 45.100 -0.027 0.000 1.739 804 G HN 0.264 nan 8.290 nan 0.000 0.619 805 V N 0.857 120.756 119.914 -0.025 0.000 2.364 805 V HA 0.219 4.339 4.120 0.000 0.000 0.272 805 V C 0.297 176.367 176.094 -0.040 0.000 1.036 805 V CA -0.880 61.410 62.300 -0.016 0.000 0.880 805 V CB 1.252 33.079 31.823 0.007 0.000 0.991 805 V HN 0.334 nan 8.190 nan 0.000 0.460 806 K N 5.873 126.243 120.400 -0.049 0.000 2.312 806 K HA 0.540 4.860 4.320 0.000 0.000 0.287 806 K C -0.714 175.813 176.600 -0.121 0.000 1.062 806 K CA -0.003 56.205 56.287 -0.132 0.000 0.934 806 K CB 0.850 33.255 32.500 -0.159 0.000 1.027 806 K HN 0.570 nan 8.250 nan 0.000 0.478 807 I N 4.569 125.078 120.570 -0.102 0.000 2.495 807 I HA 0.125 4.295 4.170 0.000 0.000 0.277 807 I C 0.058 176.243 176.117 0.113 0.000 1.045 807 I CA -0.755 60.588 61.300 0.072 0.000 1.135 807 I CB 0.712 38.868 38.000 0.261 0.000 1.241 807 I HN 0.522 nan 8.210 nan 0.000 0.469 808 H N 4.618 123.811 119.070 0.205 0.000 2.790 808 H HA 0.110 4.666 4.556 0.000 0.000 0.358 808 H C 0.729 176.228 175.328 0.285 0.000 1.103 808 H CA 0.110 56.281 56.048 0.205 0.000 1.426 808 H CB 2.278 32.119 29.762 0.131 0.000 1.424 808 H HN 0.333 nan 8.280 nan 0.000 0.599 809 V N 1.520 121.648 119.914 0.357 0.000 3.523 809 V HA -0.025 4.095 4.120 0.000 0.000 0.255 809 V C 0.809 177.003 176.094 0.167 0.000 1.226 809 V CA 0.719 63.189 62.300 0.283 0.000 1.092 809 V CB 0.500 32.408 31.823 0.142 0.000 0.817 809 V HN 0.769 nan 8.190 nan 0.000 0.458 810 S N -1.283 114.515 115.700 0.163 0.000 2.599 810 S HA 0.464 4.934 4.470 0.000 0.000 0.294 810 S C -0.950 173.701 174.600 0.085 0.000 1.094 810 S CA -0.656 57.600 58.200 0.092 0.000 0.931 810 S CB 1.974 65.212 63.200 0.062 0.000 1.093 810 S HN 0.099 nan 8.310 nan 0.000 0.488 811 D N 2.284 122.708 120.400 0.040 0.000 2.662 811 D HA 0.197 4.837 4.640 0.000 0.000 0.228 811 D C -0.412 175.879 176.300 -0.016 0.000 1.093 811 D CA 0.474 54.476 54.000 0.003 0.000 1.075 811 D CB -0.217 40.583 40.800 0.000 0.000 1.122 811 D HN 0.317 nan 8.370 nan 0.000 0.475 812 Q N 1.446 121.232 119.800 -0.023 0.000 2.771 812 Q HA 0.158 4.498 4.340 0.000 0.000 0.247 812 Q C -0.366 175.576 176.000 -0.096 0.000 0.986 812 Q CA -0.348 55.445 55.803 -0.017 0.000 0.713 812 Q CB 1.060 29.827 28.738 0.048 0.000 1.241 812 Q HN 0.449 nan 8.270 nan 0.000 0.488 813 E N 0.328 120.429 120.200 -0.165 0.000 2.216 813 E HA 0.723 5.073 4.350 0.000 0.000 0.279 813 E C 0.302 176.861 176.600 -0.067 0.000 0.997 813 E CA -0.548 55.703 56.400 -0.249 0.000 0.817 813 E CB 1.272 30.822 29.700 -0.250 0.000 1.096 813 E HN 0.275 nan 8.360 nan 0.000 0.393 822 D N 0.775 121.179 120.400 0.006 0.000 2.369 822 D HA 0.081 4.721 4.640 0.000 0.000 0.231 822 D C 1.029 177.332 176.300 0.005 0.000 0.967 822 D CA 1.313 55.317 54.000 0.006 0.000 0.905 822 D CB 0.440 41.244 40.800 0.006 0.000 1.044 822 D HN 0.435 nan 8.370 nan 0.000 0.487 823 D N -0.672 119.730 120.400 0.004 0.000 2.469 823 D HA 0.034 4.674 4.640 0.000 0.000 0.213 823 D C 1.559 177.862 176.300 0.005 0.000 1.135 823 D CA 0.245 54.247 54.000 0.004 0.000 0.834 823 D CB 0.805 41.606 40.800 0.003 0.000 1.009 823 D HN 0.102 nan 8.370 nan 0.000 0.507 824 S N 0.192 115.895 115.700 0.005 0.000 2.502 824 S HA 0.008 4.478 4.470 0.000 0.000 0.228 824 S C 1.970 176.574 174.600 0.006 0.000 1.061 824 S CA 0.033 58.236 58.200 0.005 0.000 0.935 824 S CB 0.496 63.699 63.200 0.004 0.000 0.809 824 S HN -0.073 nan 8.310 nan 0.000 0.510 825 R N 1.330 121.834 120.500 0.006 0.000 2.092 825 R HA 0.206 4.546 4.340 0.000 0.000 0.231 825 R C 2.089 178.393 176.300 0.007 0.000 1.119 825 R CA 1.306 57.410 56.100 0.007 0.000 0.970 825 R CB -1.310 28.995 30.300 0.007 0.000 0.864 825 R HN 0.467 nan 8.270 nan 0.000 0.440 826 L N 0.781 122.008 121.223 0.007 0.000 2.027 826 L HA -0.063 4.277 4.340 0.000 0.000 0.206 826 L C 1.854 178.730 176.870 0.010 0.000 1.074 826 L CA 1.926 56.770 54.840 0.007 0.000 0.745 826 L CB -0.426 41.636 42.059 0.004 0.000 0.898 826 L HN 0.283 nan 8.230 nan 0.000 0.433 827 E N -0.682 119.524 120.200 0.010 0.000 2.077 827 E HA -0.250 4.100 4.350 0.000 0.000 0.193 827 E C 2.060 178.668 176.600 0.014 0.000 0.989 827 E CA 1.361 57.768 56.400 0.012 0.000 0.800 827 E CB -0.072 29.634 29.700 0.010 0.000 0.746 827 E HN 0.567 nan 8.360 nan 0.000 0.452 828 E N 0.575 120.781 120.200 0.011 0.000 2.070 828 E HA -0.224 4.126 4.350 0.000 0.000 0.197 828 E C 2.161 178.768 176.600 0.012 0.000 1.004 828 E CA 1.039 57.445 56.400 0.010 0.000 0.805 828 E CB -0.087 29.618 29.700 0.008 0.000 0.744 828 E HN 0.242 nan 8.360 nan 0.000 0.451 829 L N 0.761 121.991 121.223 0.011 0.000 2.012 829 L HA -0.231 4.109 4.340 0.000 0.000 0.210 829 L C 2.392 179.275 176.870 0.021 0.000 1.073 829 L CA 1.354 56.200 54.840 0.009 0.000 0.748 829 L CB -0.534 41.528 42.059 0.005 0.000 0.891 829 L HN 0.070 nan 8.230 nan 0.000 0.431 830 K N 0.108 120.526 120.400 0.031 0.000 2.218 830 K HA -0.185 4.135 4.320 0.000 0.000 0.205 830 K C 1.931 178.560 176.600 0.050 0.000 1.046 830 K CA 1.507 57.824 56.287 0.050 0.000 0.933 830 K CB -0.194 32.332 32.500 0.043 0.000 0.728 830 K HN 0.356 nan 8.250 nan 0.000 0.454 831 A N 0.104 122.945 122.820 0.034 0.000 2.220 831 A HA 0.043 4.363 4.320 0.000 0.000 0.211 831 A C 1.865 179.465 177.584 0.027 0.000 1.176 831 A CA 0.567 52.623 52.037 0.030 0.000 0.834 831 A CB 0.087 19.100 19.000 0.021 0.000 0.868 831 A HN 0.123 nan 8.150 nan 0.000 0.488 832 T N 0.286 114.854 114.554 0.023 0.000 2.866 832 T HA 0.175 4.525 4.350 0.000 0.000 0.250 832 T C 0.727 175.436 174.700 0.014 0.000 1.033 832 T CA 0.064 62.172 62.100 0.013 0.000 1.145 832 T CB -0.399 68.472 68.868 0.004 0.000 0.866 832 T HN 0.280 nan 8.240 nan 0.000 0.434 833 L N 3.521 124.752 121.223 0.013 0.000 2.737 833 L HA 0.045 4.385 4.340 0.000 0.000 0.275 833 L C -2.128 174.790 176.870 0.079 0.000 1.179 833 L CA -1.104 53.739 54.840 0.004 0.000 0.970 833 L CB -0.553 41.496 42.059 -0.016 0.000 1.268 833 L HN 0.093 nan 8.230 nan 0.000 0.485 834 P HA -0.063 nan 4.420 nan 0.000 0.267 834 P C -0.240 177.149 177.300 0.149 0.000 1.195 834 P CA 0.112 63.252 63.100 0.068 0.000 0.773 834 P CB 0.564 32.273 31.700 0.015 0.000 0.837 835 S N 2.759 118.511 115.700 0.088 0.000 2.523 835 S HA 0.212 4.682 4.470 0.000 0.000 0.275 835 S C -1.400 173.219 174.600 0.032 0.000 1.281 835 S CA -1.547 56.691 58.200 0.063 0.000 1.050 835 S CB -0.044 63.173 63.200 0.027 0.000 0.937 835 S HN 0.244 nan 8.310 nan 0.000 0.492 836 P HA -0.194 nan 4.420 nan 0.000 0.219 836 P C 0.670 177.960 177.300 -0.017 0.000 1.158 836 P CA 1.470 64.536 63.100 -0.057 0.000 0.895 836 P CB 0.015 31.610 31.700 -0.176 0.000 0.792 837 D N -0.979 119.409 120.400 -0.021 0.000 2.310 837 D HA -0.148 4.492 4.640 0.000 0.000 0.212 837 D C 1.561 177.863 176.300 0.004 0.000 0.965 837 D CA 0.773 54.768 54.000 -0.008 0.000 0.879 837 D CB -0.394 40.400 40.800 -0.011 0.000 0.921 837 D HN 0.332 nan 8.370 nan 0.000 0.510 838 K N 0.447 120.851 120.400 0.006 0.000 2.444 838 K HA 0.105 4.425 4.320 0.000 0.000 0.193 838 K C 0.214 176.814 176.600 0.001 0.000 1.024 838 K CA 0.031 56.321 56.287 0.005 0.000 1.077 838 K CB 0.222 32.725 32.500 0.005 0.000 0.833 838 K HN 0.087 nan 8.250 nan 0.000 0.517 839 L N 2.291 123.520 121.223 0.011 0.000 2.529 839 L HA 0.350 4.690 4.340 0.000 0.000 0.246 839 L C -2.499 174.420 176.870 0.083 0.000 1.394 839 L CA -1.951 52.901 54.840 0.020 0.000 0.906 839 L CB 1.316 43.352 42.059 -0.038 0.000 1.170 839 L HN -0.114 nan 8.230 nan 0.000 0.501 840 P HA 0.033 nan 4.420 nan 0.000 0.262 840 P C 1.075 178.436 177.300 0.102 0.000 1.182 840 P CA 0.530 63.671 63.100 0.068 0.000 0.761 840 P CB 0.728 32.458 31.700 0.049 0.000 0.795 841 G N 2.612 111.457 108.800 0.075 0.000 2.402 841 G HA2 -0.293 3.667 3.960 0.000 0.000 0.300 841 G HA3 -0.293 3.667 3.960 0.000 0.000 0.300 841 G C -0.069 174.885 174.900 0.091 0.000 0.987 841 G CA -0.166 44.970 45.100 0.061 0.000 0.881 841 G HN 0.514 nan 8.290 nan 0.000 0.512 842 F N 0.987 120.937 119.950 -0.001 0.000 2.394 842 F HA 0.660 5.187 4.527 -0.000 0.000 0.340 842 F C 0.499 176.279 175.800 -0.033 0.000 1.105 842 F CA -0.460 57.547 58.000 0.011 0.000 1.124 842 F CB 0.945 39.962 39.000 0.028 0.000 1.145 842 F HN 0.388 nan 8.300 nan 0.000 0.505 843 K N 5.417 125.367 120.400 -0.750 0.000 2.579 843 K HA 0.589 4.909 4.320 0.000 0.000 0.284 843 K C -1.896 174.226 176.600 -0.796 0.000 0.990 843 K CA -1.052 54.880 56.287 -0.591 0.000 0.880 843 K CB 2.077 34.302 32.500 -0.459 0.000 1.488 843 K HN 0.684 nan 8.250 nan 0.000 0.425 844 M N 1.212 120.413 119.600 -0.664 0.000 2.662 844 M HA 0.403 4.883 4.480 0.000 0.000 0.310 844 M C -1.501 174.388 176.300 -0.685 0.000 1.204 844 M CA -0.970 53.979 55.300 -0.585 0.000 0.891 844 M CB 1.907 34.224 32.600 -0.473 0.000 1.732 844 M HN 0.570 nan 8.290 nan 0.000 0.467 845 Y N 0.708 120.838 120.300 -0.285 0.000 2.854 845 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 845 Y C -2.289 173.521 175.900 -0.150 0.000 1.037 845 Y CA -2.749 55.240 58.100 -0.184 0.000 1.263 845 Y CB -0.391 37.976 38.460 -0.156 0.000 1.120 845 Y HN 0.316 nan 8.280 nan 0.000 0.532 846 P HA 0.038 nan 4.420 nan 0.000 0.265 846 P C -0.314 177.025 177.300 0.064 0.000 1.187 846 P CA 0.455 63.548 63.100 -0.012 0.000 0.766 846 P CB 0.838 32.526 31.700 -0.020 0.000 0.820 847 I N 2.885 123.518 120.570 0.104 0.000 2.362 847 I HA 0.231 4.401 4.170 0.000 0.000 0.289 847 I C 0.004 176.323 176.117 0.336 0.000 0.994 847 I CA -0.683 60.738 61.300 0.200 0.000 1.158 847 I CB 1.332 39.426 38.000 0.156 0.000 1.315 847 I HN 0.119 nan 8.210 nan 0.000 0.451 848 D N 6.042 126.623 120.400 0.301 0.000 2.277 848 D HA 0.146 4.786 4.640 0.000 0.000 0.249 848 D C -0.331 176.196 176.300 0.379 0.000 1.134 848 D CA -0.198 53.981 54.000 0.299 0.000 0.863 848 D CB 1.352 42.257 40.800 0.175 0.000 1.143 848 D HN 0.206 nan 8.370 nan 0.000 0.458 849 F N 1.971 122.025 119.950 0.174 0.000 2.578 849 F HA 0.025 4.552 4.527 0.000 0.000 0.381 849 F C 0.387 176.215 175.800 0.048 0.000 1.069 849 F CA 0.242 58.225 58.000 -0.028 0.000 1.231 849 F CB 0.411 39.212 39.000 -0.331 0.000 1.086 849 F HN 0.202 nan 8.300 nan 0.000 0.564 850 E N 5.895 125.738 120.200 -0.595 0.000 2.402 850 E HA 0.103 4.453 4.350 0.000 0.000 0.244 850 E C 0.301 176.439 176.600 -0.770 0.000 0.945 850 E CA -0.419 55.639 56.400 -0.571 0.000 0.774 850 E CB 0.976 30.427 29.700 -0.415 0.000 1.296 850 E HN 0.678 nan 8.360 nan 0.000 0.414 851 K N 1.340 121.318 120.400 -0.704 0.000 2.362 851 K HA -0.094 4.226 4.320 0.000 0.000 0.200 851 K C 0.469 176.937 176.600 -0.220 0.000 1.046 851 K CA 0.988 57.020 56.287 -0.425 0.000 0.952 851 K CB 0.339 32.777 32.500 -0.104 0.000 0.753 851 K HN 0.250 nan 8.250 nan 0.000 0.466 852 D N 1.383 121.659 120.400 -0.206 0.000 2.240 852 D HA -0.089 4.551 4.640 0.000 0.000 0.206 852 D C 0.113 176.325 176.300 -0.148 0.000 0.963 852 D CA 0.667 54.589 54.000 -0.131 0.000 0.863 852 D CB -0.125 40.615 40.800 -0.099 0.000 0.973 852 D HN 0.188 nan 8.370 nan 0.000 0.501 853 D N 2.200 122.471 120.400 -0.215 0.000 2.398 853 D HA -0.047 4.593 4.640 0.000 0.000 0.250 853 D C 0.632 176.811 176.300 -0.201 0.000 1.287 853 D CA 0.028 53.903 54.000 -0.209 0.000 0.992 853 D CB 0.269 40.909 40.800 -0.267 0.000 1.071 853 D HN -0.060 nan 8.370 nan 0.000 0.514 854 D N 1.244 121.564 120.400 -0.134 0.000 2.354 854 D HA -0.158 4.482 4.640 0.000 0.000 0.216 854 D C 1.592 177.805 176.300 -0.145 0.000 0.970 854 D CA 0.686 54.622 54.000 -0.107 0.000 0.905 854 D CB 0.247 41.014 40.800 -0.055 0.000 0.903 854 D HN 0.450 nan 8.370 nan 0.000 0.508 855 S N -0.289 115.298 115.700 -0.189 0.000 2.603 855 S HA -0.013 4.457 4.470 0.000 0.000 0.220 855 S C 0.952 175.304 174.600 -0.413 0.000 0.967 855 S CA -0.405 57.648 58.200 -0.245 0.000 0.920 855 S CB 0.277 63.360 63.200 -0.195 0.000 0.773 855 S HN -0.002 nan 8.310 nan 0.000 0.529 856 N N 1.115 119.587 118.700 -0.379 0.000 2.322 856 N HA 0.385 5.125 4.740 0.000 0.000 0.270 856 N C -0.087 175.180 175.510 -0.405 0.000 1.286 856 N CA -0.303 52.505 53.050 -0.404 0.000 0.948 856 N CB -0.015 38.241 38.487 -0.385 0.000 1.164 856 N HN 0.246 nan 8.380 nan 0.000 0.551 857 F N -1.085 119.037 119.950 0.287 0.000 2.682 857 F HA 0.254 4.781 4.527 -0.000 0.000 0.308 857 F C 1.544 177.591 175.800 0.411 0.000 1.093 857 F CA -0.208 57.957 58.000 0.275 0.000 1.244 857 F CB -0.244 38.871 39.000 0.192 0.000 1.052 857 F HN 0.382 nan 8.300 nan 0.000 0.573 858 H N -0.158 119.117 119.070 0.341 0.000 2.265 858 H HA -0.196 4.360 4.556 0.000 0.000 0.293 858 H C 2.273 177.857 175.328 0.426 0.000 1.089 858 H CA 1.978 58.254 56.048 0.380 0.000 1.244 858 H CB -0.248 29.431 29.762 -0.138 0.000 1.355 858 H HN 0.019 nan 8.280 nan 0.000 0.485 859 M N 0.282 120.098 119.600 0.360 0.000 2.288 859 M HA -0.098 4.382 4.480 0.000 0.000 0.266 859 M C 1.255 177.746 176.300 0.319 0.000 1.072 859 M CA 0.918 56.402 55.300 0.307 0.000 1.132 859 M CB -0.393 32.297 32.600 0.150 0.000 1.386 859 M HN 0.224 nan 8.290 nan 0.000 0.432 860 D N -0.226 120.376 120.400 0.336 0.000 2.123 860 D HA -0.188 4.452 4.640 0.000 0.000 0.196 860 D C 1.769 178.294 176.300 0.375 0.000 0.992 860 D CA 1.146 55.341 54.000 0.325 0.000 0.833 860 D CB -0.357 40.676 40.800 0.388 0.000 0.954 860 D HN 0.302 nan 8.370 nan 0.000 0.455 861 F N 1.389 121.549 119.950 0.350 0.000 2.084 861 F HA -0.163 4.364 4.527 0.000 0.000 0.296 861 F C 2.165 178.211 175.800 0.409 0.000 1.111 861 F CA 0.936 59.157 58.000 0.368 0.000 1.224 861 F CB -0.176 39.097 39.000 0.456 0.000 0.991 861 F HN -0.178 nan 8.300 nan 0.000 0.471 862 I N 0.254 121.118 120.570 0.491 0.000 2.118 862 I HA -0.296 3.874 4.170 0.000 0.000 0.241 862 I C 2.523 178.755 176.117 0.193 0.000 1.070 862 I CA 1.459 62.958 61.300 0.333 0.000 1.327 862 I CB -1.692 36.539 38.000 0.386 0.000 1.034 862 I HN 0.059 nan 8.210 nan 0.000 0.405 863 V N 1.231 121.261 119.914 0.193 0.000 2.332 863 V HA -0.267 3.853 4.120 0.000 0.000 0.248 863 V C 2.789 178.954 176.094 0.119 0.000 1.055 863 V CA 1.911 64.294 62.300 0.137 0.000 1.038 863 V CB -1.175 30.717 31.823 0.115 0.000 0.651 863 V HN 0.491 nan 8.190 nan 0.000 0.450 864 A N -0.088 122.815 122.820 0.138 0.000 1.873 864 A HA -0.030 4.290 4.320 0.000 0.000 0.215 864 A C 2.444 180.118 177.584 0.149 0.000 1.186 864 A CA 1.897 54.034 52.037 0.166 0.000 0.616 864 A CB -0.872 18.288 19.000 0.267 0.000 0.823 864 A HN 0.551 nan 8.150 nan 0.000 0.442 865 A N -0.305 122.586 122.820 0.118 0.000 1.908 865 A HA -0.155 4.165 4.320 0.000 0.000 0.218 865 A C 2.543 180.297 177.584 0.284 0.000 1.181 865 A CA 2.500 54.674 52.037 0.228 0.000 0.627 865 A CB -1.018 17.928 19.000 -0.090 0.000 0.818 865 A HN 0.754 nan 8.150 nan 0.000 0.445 866 S N 0.197 116.023 115.700 0.211 0.000 2.345 866 S HA -0.190 4.280 4.470 0.000 0.000 0.220 866 S C 1.856 176.496 174.600 0.066 0.000 1.031 866 S CA 1.608 59.918 58.200 0.185 0.000 0.996 866 S CB -0.614 62.686 63.200 0.166 0.000 0.882 866 S HN 0.583 nan 8.310 nan 0.000 0.445 867 N N 1.444 120.167 118.700 0.038 0.000 2.309 867 N HA 0.061 4.801 4.740 0.000 0.000 0.182 867 N C 1.700 177.163 175.510 -0.078 0.000 1.018 867 N CA 0.930 53.979 53.050 -0.002 0.000 0.876 867 N CB -0.570 37.929 38.487 0.019 0.000 0.972 867 N HN 0.441 nan 8.380 nan 0.000 0.434 868 L N 0.382 121.490 121.223 -0.191 0.000 2.044 868 L HA -0.040 4.300 4.340 0.000 0.000 0.205 868 L C 2.557 179.214 176.870 -0.355 0.000 1.075 868 L CA 0.865 55.428 54.840 -0.462 0.000 0.747 868 L CB -0.243 41.106 42.059 -1.182 0.000 0.903 868 L HN 0.100 nan 8.230 nan 0.000 0.435 869 R N 0.481 120.883 120.500 -0.163 0.000 2.096 869 R HA -0.159 4.181 4.340 0.000 0.000 0.235 869 R C 2.270 178.548 176.300 -0.037 0.000 1.127 869 R CA 1.392 57.429 56.100 -0.105 0.000 0.968 869 R CB -0.254 29.813 30.300 -0.388 0.000 0.861 869 R HN 0.306 nan 8.270 nan 0.000 0.440 870 A N 0.898 123.694 122.820 -0.039 0.000 1.902 870 A HA -0.218 4.102 4.320 0.000 0.000 0.217 870 A C 2.045 179.643 177.584 0.022 0.000 1.181 870 A CA 1.679 53.722 52.037 0.011 0.000 0.623 870 A CB -0.618 18.384 19.000 0.004 0.000 0.818 870 A HN 0.624 nan 8.150 nan 0.000 0.443 871 E N -0.230 119.948 120.200 -0.037 0.000 2.204 871 E HA -0.194 4.156 4.350 0.000 0.000 0.194 871 E C 1.598 178.123 176.600 -0.125 0.000 0.989 871 E CA 0.950 57.328 56.400 -0.038 0.000 0.824 871 E CB -0.096 29.570 29.700 -0.057 0.000 0.756 871 E HN 0.564 nan 8.360 nan 0.000 0.477 872 N N -0.102 118.468 118.700 -0.217 0.000 2.106 872 N HA -0.149 4.591 4.740 0.000 0.000 0.188 872 N C 0.670 175.937 175.510 -0.404 0.000 1.029 872 N CA 1.097 53.864 53.050 -0.471 0.000 0.848 872 N CB -0.225 38.004 38.487 -0.430 0.000 1.007 872 N HN 0.281 nan 8.380 nan 0.000 0.423 873 Y N 1.457 121.679 120.300 -0.130 0.000 2.537 873 Y HA 0.132 4.682 4.550 0.000 0.000 0.303 873 Y C -0.079 175.818 175.900 -0.006 0.000 1.176 873 Y CA -0.495 57.568 58.100 -0.061 0.000 1.273 873 Y CB -0.399 38.025 38.460 -0.060 0.000 1.110 873 Y HN -0.052 nan 8.280 nan 0.000 0.518 874 D N 1.082 121.553 120.400 0.119 0.000 2.697 874 D HA -0.226 4.414 4.640 0.000 0.000 0.235 874 D C -0.355 175.992 176.300 0.078 0.000 1.167 874 D CA 0.838 54.893 54.000 0.092 0.000 0.656 874 D CB -0.939 39.893 40.800 0.054 0.000 1.025 874 D HN 0.388 nan 8.370 nan 0.000 0.419 875 I N 0.520 121.137 120.570 0.077 0.000 2.404 875 I HA 0.083 4.254 4.170 0.000 0.000 0.293 875 I C 0.791 176.927 176.117 0.032 0.000 0.992 875 I CA -0.642 60.689 61.300 0.052 0.000 1.149 875 I CB 1.737 39.765 38.000 0.047 0.000 1.315 875 I HN -0.200 nan 8.210 nan 0.000 0.446 876 S N 7.098 122.811 115.700 0.022 0.000 2.537 876 S HA 0.141 4.611 4.470 0.000 0.000 0.286 876 S C -2.161 172.449 174.600 0.016 0.000 1.299 876 S CA -0.781 57.429 58.200 0.017 0.000 1.067 876 S CB -0.012 63.196 63.200 0.013 0.000 0.864 876 S HN 0.369 nan 8.310 nan 0.000 0.494 877 P HA 0.380 nan 4.420 nan 0.000 0.272 877 P C -1.218 176.096 177.300 0.024 0.000 1.230 877 P CA -0.435 62.677 63.100 0.020 0.000 0.788 877 P CB 0.487 32.199 31.700 0.020 0.000 0.949 878 A N 1.257 124.095 122.820 0.031 0.000 2.356 878 A HA 0.475 4.795 4.320 0.000 0.000 0.310 878 A C -0.191 177.417 177.584 0.040 0.000 1.075 878 A CA -0.609 51.450 52.037 0.037 0.000 0.746 878 A CB 0.612 19.636 19.000 0.039 0.000 1.221 878 A HN 0.630 nan 8.150 nan 0.000 0.443 879 D N 1.818 122.243 120.400 0.042 0.000 2.371 879 D HA 0.003 4.643 4.640 0.000 0.000 0.242 879 D C 1.052 177.350 176.300 -0.004 0.000 1.218 879 D CA -0.437 53.578 54.000 0.025 0.000 0.945 879 D CB 0.612 41.438 40.800 0.044 0.000 1.137 879 D HN 0.625 nan 8.370 nan 0.000 0.464 880 R N -0.275 120.172 120.500 -0.089 0.000 2.119 880 R HA -0.244 4.096 4.340 0.000 0.000 0.246 880 R C 2.172 178.396 176.300 -0.127 0.000 1.146 880 R CA 1.743 57.756 56.100 -0.144 0.000 0.962 880 R CB -0.263 29.866 30.300 -0.286 0.000 0.863 880 R HN 0.548 nan 8.270 nan 0.000 0.442 881 H N 0.156 119.257 119.070 0.052 0.000 2.326 881 H HA -0.042 4.514 4.556 0.000 0.000 0.301 881 H C 1.983 177.336 175.328 0.042 0.000 1.081 881 H CA 1.508 57.582 56.048 0.042 0.000 1.334 881 H CB -0.115 29.666 29.762 0.032 0.000 1.385 881 H HN 0.288 nan 8.280 nan 0.000 0.504 882 K N 0.635 121.128 120.400 0.155 0.000 2.097 882 K HA -0.045 4.275 4.320 0.000 0.000 0.205 882 K C 2.436 179.085 176.600 0.081 0.000 1.050 882 K CA 1.050 57.396 56.287 0.099 0.000 0.938 882 K CB 0.049 32.594 32.500 0.074 0.000 0.718 882 K HN 0.051 nan 8.250 nan 0.000 0.442 883 S N 1.538 117.284 115.700 0.076 0.000 2.356 883 S HA -0.169 4.301 4.470 0.000 0.000 0.223 883 S C 1.940 176.595 174.600 0.093 0.000 1.032 883 S CA 1.350 59.597 58.200 0.079 0.000 1.005 883 S CB -0.123 63.125 63.200 0.080 0.000 0.867 883 S HN 0.313 nan 8.310 nan 0.000 0.449 884 K N 0.879 121.338 120.400 0.097 0.000 2.211 884 K HA 0.030 4.350 4.320 0.000 0.000 0.203 884 K C 1.853 178.508 176.600 0.092 0.000 1.050 884 K CA 0.735 57.085 56.287 0.105 0.000 0.945 884 K CB -0.153 32.408 32.500 0.101 0.000 0.732 884 K HN 0.296 nan 8.250 nan 0.000 0.451 885 L N 0.403 121.679 121.223 0.088 0.000 2.072 885 L HA -0.064 4.276 4.340 0.000 0.000 0.205 885 L C 2.063 178.969 176.870 0.059 0.000 1.079 885 L CA 0.860 55.743 54.840 0.070 0.000 0.752 885 L CB -0.190 41.909 42.059 0.067 0.000 0.906 885 L HN 0.118 nan 8.230 nan 0.000 0.436 886 I N 0.107 120.712 120.570 0.059 0.000 3.428 886 I HA -0.044 4.126 4.170 0.000 0.000 0.286 886 I C 1.657 177.807 176.117 0.055 0.000 1.287 886 I CA 0.113 61.441 61.300 0.047 0.000 1.396 886 I CB -0.181 37.841 38.000 0.037 0.000 1.062 886 I HN 0.106 nan 8.210 nan 0.000 0.471 887 A N 1.017 123.881 122.820 0.072 0.000 2.840 887 A HA 0.376 4.696 4.320 0.000 0.000 0.269 887 A C 1.840 179.473 177.584 0.081 0.000 1.439 887 A CA 0.237 52.325 52.037 0.086 0.000 1.083 887 A CB -1.111 17.959 19.000 0.117 0.000 1.019 887 A HN 0.412 nan 8.150 nan 0.000 0.607 888 G N -0.656 108.182 108.800 0.063 0.000 2.679 888 G HA2 0.285 4.245 3.960 0.000 0.000 0.212 888 G HA3 0.285 4.245 3.960 0.000 0.000 0.212 888 G C 0.870 175.805 174.900 0.058 0.000 1.137 888 G CA 0.985 46.119 45.100 0.058 0.000 0.787 888 G HN 0.867 nan 8.290 nan 0.000 0.534 889 K N 0.000 120.436 120.400 0.060 0.000 2.780 889 K HA 0.000 4.320 4.320 0.000 0.000 0.191 889 K CA 0.000 56.321 56.287 0.057 0.000 0.838 889 K CB 0.000 32.534 32.500 0.056 0.000 1.064 889 K HN 0.000 nan 8.250 nan 0.000 0.543