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_B 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 0.000 176.121 176.117 0.006 0.000 1.063 629 I CA 0.000 61.315 61.300 0.025 0.000 1.566 629 I CB 0.000 38.025 38.000 0.041 0.000 1.214 630 P HA 0.170 nan 4.420 nan 0.000 0.261 630 P C 0.878 178.177 177.300 -0.001 0.000 1.165 630 P CA 0.188 63.285 63.100 -0.005 0.000 0.759 630 P CB 0.750 32.442 31.700 -0.013 0.000 0.772 631 I N 1.819 122.399 120.570 0.017 0.000 2.113 631 I HA -0.306 3.864 4.170 0.001 0.000 0.238 631 I C 2.106 178.244 176.117 0.035 0.000 1.070 631 I CA 1.527 62.844 61.300 0.027 0.000 1.332 631 I CB -0.622 37.395 38.000 0.027 0.000 1.044 631 I HN 0.437 nan 8.210 nan 0.000 0.402 632 C N 0.406 119.745 119.300 0.066 0.000 2.403 632 C HA -0.181 4.280 4.460 0.001 0.000 0.279 632 C C 2.973 178.009 174.990 0.078 0.000 1.269 632 C CA 1.488 60.571 59.018 0.109 0.000 1.774 632 C CB -1.484 26.392 27.740 0.227 0.000 1.993 632 C HN 0.551 nan 8.230 nan 0.000 0.496 633 T N 0.903 115.476 114.554 0.030 0.000 2.812 633 T HA -0.041 4.309 4.350 0.001 0.000 0.264 633 T C 1.805 176.400 174.700 -0.175 0.000 1.042 633 T CA 0.894 62.953 62.100 -0.068 0.000 1.140 633 T CB -0.171 68.577 68.868 -0.200 0.000 0.870 633 T HN 0.470 nan 8.240 nan 0.000 0.445 634 L N 0.564 121.726 121.223 -0.102 0.000 1.994 634 L HA -0.102 4.239 4.340 0.001 0.000 0.208 634 L C 2.701 179.584 176.870 0.021 0.000 1.071 634 L CA 1.570 56.399 54.840 -0.018 0.000 0.745 634 L CB -0.359 41.742 42.059 0.070 0.000 0.892 634 L HN 0.245 nan 8.230 nan 0.000 0.431 635 K N -0.494 119.923 120.400 0.028 0.000 2.031 635 K HA -0.074 4.247 4.320 0.001 0.000 0.205 635 K C 1.481 178.009 176.600 -0.120 0.000 1.049 635 K CA 1.237 57.553 56.287 0.049 0.000 0.939 635 K CB 0.026 32.562 32.500 0.060 0.000 0.717 635 K HN 0.413 nan 8.250 nan 0.000 0.438 636 N N -0.652 117.857 118.700 -0.319 0.000 2.474 636 N HA 0.057 4.797 4.740 0.001 0.000 0.224 636 N C -0.061 174.973 175.510 -0.793 0.000 1.092 636 N CA 0.369 53.042 53.050 -0.629 0.000 0.844 636 N CB 0.598 38.463 38.487 -1.036 0.000 1.381 636 N HN -0.002 nan 8.380 nan 0.000 0.458 637 F N 3.002 122.921 119.950 -0.052 0.000 2.471 637 F HA 0.444 4.972 4.527 0.001 0.000 0.318 637 F C -2.297 173.350 175.800 -0.257 0.000 1.308 637 F CA -2.319 55.636 58.000 -0.075 0.000 1.162 637 F CB 0.905 39.884 39.000 -0.034 0.000 1.383 637 F HN -0.183 nan 8.300 nan 0.000 0.552 638 P HA 0.222 nan 4.420 nan 0.000 0.276 638 P C -0.246 177.025 177.300 -0.050 0.000 1.244 638 P CA -0.188 62.745 63.100 -0.279 0.000 0.801 638 P CB 1.655 33.082 31.700 -0.456 0.000 1.006 639 N N -0.577 118.310 118.700 0.312 0.000 2.036 639 N HA 0.340 5.081 4.740 0.001 0.000 0.228 639 N C -0.641 174.924 175.510 0.092 0.000 1.368 639 N CA -0.433 52.726 53.050 0.182 0.000 0.846 639 N CB 0.600 39.184 38.487 0.163 0.000 1.145 639 N HN 0.419 nan 8.380 nan 0.000 0.502 640 A N -0.099 122.705 122.820 -0.027 0.000 2.515 640 A HA 0.598 4.918 4.320 0.001 0.000 0.298 640 A C 0.316 177.730 177.584 -0.283 0.000 1.059 640 A CA -0.713 51.145 52.037 -0.298 0.000 0.698 640 A CB 0.801 19.474 19.000 -0.544 0.000 1.289 640 A HN 0.051 nan 8.150 nan 0.000 0.404 641 I N 0.918 121.400 120.570 -0.147 0.000 2.502 641 I HA -0.226 3.944 4.170 0.001 0.000 0.258 641 I C 2.147 178.223 176.117 -0.068 0.000 1.172 641 I CA 2.107 63.364 61.300 -0.071 0.000 1.430 641 I CB 0.032 38.014 38.000 -0.031 0.000 1.086 641 I HN 0.749 nan 8.210 nan 0.000 0.440 642 E N -0.835 119.269 120.200 -0.160 0.000 2.152 642 E HA -0.217 4.133 4.350 0.001 0.000 0.192 642 E C 1.938 178.546 176.600 0.012 0.000 0.983 642 E CA 1.133 57.484 56.400 -0.082 0.000 0.818 642 E CB -0.756 28.880 29.700 -0.107 0.000 0.758 642 E HN 0.601 nan 8.360 nan 0.000 0.467 643 H N 1.176 120.257 119.070 0.019 0.000 2.326 643 H HA 0.014 4.571 4.556 0.001 0.000 0.301 643 H C 2.150 177.505 175.328 0.046 0.000 1.081 643 H CA 1.594 57.651 56.048 0.014 0.000 1.334 643 H CB -0.800 28.931 29.762 -0.051 0.000 1.385 643 H HN 0.120 nan 8.280 nan 0.000 0.504 644 T N 1.513 116.142 114.554 0.125 0.000 2.652 644 T HA -0.099 4.251 4.350 0.001 0.000 0.267 644 T C 2.439 177.277 174.700 0.231 0.000 1.039 644 T CA 1.098 63.255 62.100 0.096 0.000 1.153 644 T CB -0.386 68.493 68.868 0.019 0.000 0.863 644 T HN 0.118 nan 8.240 nan 0.000 0.428 645 L N 0.758 122.081 121.223 0.167 0.000 2.083 645 L HA -0.116 4.224 4.340 0.001 0.000 0.209 645 L C 3.032 180.014 176.870 0.187 0.000 1.083 645 L CA 1.162 56.107 54.840 0.175 0.000 0.752 645 L CB -0.459 41.672 42.059 0.119 0.000 0.899 645 L HN 0.214 nan 8.230 nan 0.000 0.433 646 Q N -0.644 119.264 119.800 0.180 0.000 2.061 646 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 646 Q C 2.011 178.133 176.000 0.202 0.000 0.984 646 Q CA 2.147 58.044 55.803 0.157 0.000 0.846 646 Q CB -0.444 28.390 28.738 0.160 0.000 0.902 646 Q HN 0.597 nan 8.270 nan 0.000 0.421 647 W N 0.943 122.278 121.300 0.058 0.000 2.318 647 W HA -0.263 4.398 4.660 0.001 0.000 0.313 647 W C 2.217 178.800 176.519 0.107 0.000 1.221 647 W CA 2.757 60.139 57.345 0.061 0.000 1.266 647 W CB -0.517 28.967 29.460 0.040 0.000 1.150 647 W HN 0.188 nan 8.180 nan 0.000 0.496 648 A N 0.493 123.551 122.820 0.397 0.000 1.908 648 A HA -0.251 4.069 4.320 0.001 0.000 0.218 648 A C 1.936 179.630 177.584 0.184 0.000 1.181 648 A CA 2.264 54.460 52.037 0.265 0.000 0.627 648 A CB -0.943 18.251 19.000 0.323 0.000 0.818 648 A HN 0.357 nan 8.150 nan 0.000 0.445 649 R N 0.364 120.912 120.500 0.080 0.000 2.081 649 R HA -0.123 4.218 4.340 0.001 0.000 0.235 649 R C 1.352 177.628 176.300 -0.040 0.000 1.131 649 R CA 2.074 58.122 56.100 -0.086 0.000 0.960 649 R CB -0.723 29.466 30.300 -0.186 0.000 0.856 649 R HN 0.496 nan 8.270 nan 0.000 0.436 650 D N -0.002 120.368 120.400 -0.050 0.000 2.104 650 D HA -0.165 4.476 4.640 0.001 0.000 0.194 650 D C 1.703 177.932 176.300 -0.119 0.000 0.994 650 D CA 1.545 55.494 54.000 -0.086 0.000 0.830 650 D CB -0.302 40.426 40.800 -0.120 0.000 0.959 650 D HN 0.319 nan 8.370 nan 0.000 0.452 651 E N -0.277 119.799 120.200 -0.208 0.000 2.049 651 E HA -0.195 4.156 4.350 0.001 0.000 0.198 651 E C 1.805 178.377 176.600 -0.047 0.000 1.007 651 E CA 0.801 57.087 56.400 -0.189 0.000 0.809 651 E CB -0.464 29.100 29.700 -0.227 0.000 0.749 651 E HN 0.256 nan 8.360 nan 0.000 0.450 652 F N 1.415 121.379 119.950 0.024 0.000 2.120 652 F HA -0.236 4.291 4.527 0.000 0.000 0.300 652 F C 2.117 177.846 175.800 -0.118 0.000 1.095 652 F CA 1.864 59.846 58.000 -0.031 0.000 1.249 652 F CB -0.074 38.980 39.000 0.090 0.000 0.995 652 F HN 0.067 nan 8.300 nan 0.000 0.480 653 E N -0.115 120.188 120.200 0.170 0.000 2.072 653 E HA -0.130 4.220 4.350 0.001 0.000 0.191 653 E C 2.487 179.044 176.600 -0.071 0.000 0.985 653 E CA 1.208 57.660 56.400 0.087 0.000 0.801 653 E CB -1.034 28.700 29.700 0.056 0.000 0.750 653 E HN 0.507 nan 8.360 nan 0.000 0.452 654 G N 0.302 109.023 108.800 -0.132 0.000 2.534 654 G HA2 -0.092 3.869 3.960 0.001 0.000 0.217 654 G HA3 -0.092 3.869 3.960 0.001 0.000 0.217 654 G C 1.598 176.340 174.900 -0.264 0.000 1.128 654 G CA 0.181 45.188 45.100 -0.155 0.000 0.784 654 G HN 0.122 nan 8.290 nan 0.000 0.542 655 L N -1.585 119.321 121.223 -0.528 0.000 2.388 655 L HA 0.339 4.680 4.340 0.001 0.000 0.209 655 L C 1.506 177.828 176.870 -0.912 0.000 1.061 655 L CA 0.342 54.669 54.840 -0.854 0.000 0.834 655 L CB 0.134 41.297 42.059 -1.494 0.000 1.029 655 L HN 0.091 nan 8.230 nan 0.000 0.473 656 F N -0.902 118.817 119.950 -0.384 0.000 2.706 656 F HA 0.243 4.770 4.527 0.001 0.000 0.313 656 F C 1.807 177.447 175.800 -0.266 0.000 1.096 656 F CA -0.233 57.502 58.000 -0.442 0.000 1.219 656 F CB 0.057 38.559 39.000 -0.828 0.000 1.051 656 F HN -0.128 nan 8.300 nan 0.000 0.568 657 K N -0.608 119.752 120.400 -0.067 0.000 2.431 657 K HA 0.070 4.390 4.320 0.001 0.000 0.213 657 K C 1.959 178.542 176.600 -0.028 0.000 1.258 657 K CA 0.092 56.385 56.287 0.009 0.000 0.845 657 K CB 0.102 32.666 32.500 0.105 0.000 1.498 657 K HN -0.240 nan 8.250 nan 0.000 0.451 658 Q N 1.081 120.863 119.800 -0.030 0.000 2.029 658 Q HA -0.110 4.230 4.340 0.001 0.000 0.209 658 Q C -0.986 174.990 176.000 -0.040 0.000 0.999 658 Q CA 2.250 58.041 55.803 -0.021 0.000 0.857 658 Q CB -1.332 27.396 28.738 -0.016 0.000 0.926 658 Q HN 0.272 nan 8.270 nan 0.000 0.415 659 P HA -0.185 nan 4.420 nan 0.000 0.215 659 P C 1.022 178.252 177.300 -0.117 0.000 1.163 659 P CA 2.368 65.420 63.100 -0.079 0.000 0.894 659 P CB -0.298 31.342 31.700 -0.099 0.000 0.791 660 A N -0.512 122.208 122.820 -0.166 0.000 1.883 660 A HA -0.274 4.046 4.320 0.001 0.000 0.217 660 A C 2.290 179.783 177.584 -0.151 0.000 1.186 660 A CA 2.073 53.987 52.037 -0.206 0.000 0.624 660 A CB -1.475 17.392 19.000 -0.222 0.000 0.822 660 A HN 0.153 nan 8.150 nan 0.000 0.444 661 E N -0.151 119.990 120.200 -0.098 0.000 2.049 661 E HA -0.220 4.131 4.350 0.001 0.000 0.198 661 E C 1.945 178.497 176.600 -0.079 0.000 1.007 661 E CA 1.541 57.900 56.400 -0.068 0.000 0.809 661 E CB -0.118 29.573 29.700 -0.016 0.000 0.749 661 E HN 0.601 nan 8.360 nan 0.000 0.450 662 N N -0.017 118.653 118.700 -0.049 0.000 2.104 662 N HA -0.150 4.591 4.740 0.001 0.000 0.190 662 N C 1.909 177.230 175.510 -0.315 0.000 1.024 662 N CA 1.136 54.136 53.050 -0.083 0.000 0.853 662 N CB -0.478 38.072 38.487 0.105 0.000 1.008 662 N HN 0.050 nan 8.380 nan 0.000 0.424 663 V N 2.122 121.928 119.914 -0.180 0.000 2.392 663 V HA -0.197 3.923 4.120 0.001 0.000 0.249 663 V C 1.961 177.985 176.094 -0.117 0.000 1.059 663 V CA 1.379 63.600 62.300 -0.132 0.000 1.051 663 V CB -0.494 31.294 31.823 -0.057 0.000 0.658 663 V HN 0.297 nan 8.190 nan 0.000 0.455 664 N N -0.057 118.548 118.700 -0.159 0.000 2.106 664 N HA -0.157 4.584 4.740 0.001 0.000 0.188 664 N C 1.965 177.369 175.510 -0.177 0.000 1.029 664 N CA 1.373 54.332 53.050 -0.152 0.000 0.848 664 N CB -0.342 38.044 38.487 -0.168 0.000 1.007 664 N HN 0.562 nan 8.380 nan 0.000 0.423 665 Q N -0.388 119.268 119.800 -0.240 0.000 2.061 665 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 665 Q C 1.826 177.577 176.000 -0.415 0.000 0.984 665 Q CA 1.483 57.130 55.803 -0.259 0.000 0.846 665 Q CB -0.303 28.321 28.738 -0.190 0.000 0.902 665 Q HN 0.482 nan 8.270 nan 0.000 0.421 666 Y N 0.674 120.410 120.300 -0.941 0.000 2.256 666 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 666 Y C 1.434 177.191 175.900 -0.238 0.000 1.155 666 Y CA 1.219 58.900 58.100 -0.700 0.000 1.203 666 Y CB 0.035 38.124 38.460 -0.620 0.000 0.980 666 Y HN 0.044 nan 8.280 nan 0.000 0.530 667 L N -0.756 120.343 121.223 -0.208 0.000 2.591 667 L HA -0.003 4.337 4.340 0.001 0.000 0.228 667 L C 1.609 178.382 176.870 -0.162 0.000 1.133 667 L CA 0.633 55.364 54.840 -0.181 0.000 0.880 667 L CB -0.176 41.876 42.059 -0.012 0.000 1.033 667 L HN 0.202 nan 8.230 nan 0.000 0.450 668 T N -1.846 112.613 114.554 -0.158 0.000 3.111 668 T HA 0.087 4.437 4.350 0.001 0.000 0.236 668 T C 0.501 175.152 174.700 -0.082 0.000 0.984 668 T CA 0.130 62.169 62.100 -0.100 0.000 1.195 668 T CB 0.306 69.129 68.868 -0.075 0.000 0.929 668 T HN 0.213 nan 8.240 nan 0.000 0.431 669 D N 0.701 121.069 120.400 -0.055 0.000 2.549 669 D HA 0.465 5.105 4.640 0.001 0.000 0.270 669 D C 0.395 176.677 176.300 -0.029 0.000 1.181 669 D CA -0.413 53.578 54.000 -0.014 0.000 1.070 669 D CB 1.128 41.959 40.800 0.051 0.000 1.154 669 D HN 0.054 nan 8.370 nan 0.000 0.602 670 S N -1.060 114.642 115.700 0.004 0.000 2.524 670 S HA -0.050 4.420 4.470 0.001 0.000 0.222 670 S C 1.512 176.146 174.600 0.058 0.000 1.040 670 S CA -0.098 58.108 58.200 0.009 0.000 0.915 670 S CB 0.242 63.436 63.200 -0.009 0.000 0.831 670 S HN 0.366 nan 8.310 nan 0.000 0.492 671 K N 1.759 122.195 120.400 0.060 0.000 2.442 671 K HA 0.015 4.335 4.320 0.001 0.000 0.199 671 K C 1.317 177.963 176.600 0.078 0.000 1.044 671 K CA 0.862 57.182 56.287 0.054 0.000 0.941 671 K CB -0.494 32.034 32.500 0.046 0.000 0.759 671 K HN 0.329 nan 8.250 nan 0.000 0.472 672 F N -0.451 119.508 119.950 0.015 0.000 2.094 672 F HA -0.087 4.441 4.527 0.001 0.000 0.291 672 F C 1.760 177.609 175.800 0.082 0.000 1.109 672 F CA 1.234 59.267 58.000 0.054 0.000 1.221 672 F CB -0.406 38.645 39.000 0.086 0.000 1.014 672 F HN -0.157 nan 8.300 nan 0.000 0.473 673 V N 0.802 120.852 119.914 0.225 0.000 2.324 673 V HA -0.350 3.770 4.120 0.001 0.000 0.250 673 V C 2.327 178.416 176.094 -0.008 0.000 1.060 673 V CA 2.400 64.788 62.300 0.148 0.000 1.042 673 V CB -0.873 31.068 31.823 0.196 0.000 0.650 673 V HN 0.508 nan 8.190 nan 0.000 0.450 674 E N 0.332 120.527 120.200 -0.008 0.000 2.005 674 E HA -0.266 4.084 4.350 0.001 0.000 0.191 674 E C 2.394 178.947 176.600 -0.078 0.000 0.987 674 E CA 1.191 57.573 56.400 -0.030 0.000 0.814 674 E CB -0.212 29.483 29.700 -0.008 0.000 0.772 674 E HN 0.313 nan 8.360 nan 0.000 0.453 675 R N 0.375 120.820 120.500 -0.091 0.000 2.133 675 R HA -0.172 4.169 4.340 0.001 0.000 0.245 675 R C 2.292 178.486 176.300 -0.178 0.000 1.137 675 R CA 2.717 58.749 56.100 -0.114 0.000 0.947 675 R CB -1.212 29.027 30.300 -0.102 0.000 0.865 675 R HN 0.283 nan 8.270 nan 0.000 0.437 676 T N 0.793 115.150 114.554 -0.330 0.000 2.759 676 T HA -0.136 4.215 4.350 0.001 0.000 0.269 676 T C 1.478 176.064 174.700 -0.190 0.000 1.042 676 T CA 1.325 63.206 62.100 -0.366 0.000 1.140 676 T CB -0.301 68.154 68.868 -0.688 0.000 0.864 676 T HN 0.129 nan 8.240 nan 0.000 0.455 677 L N 1.209 122.344 121.223 -0.146 0.000 2.362 677 L HA 0.073 4.413 4.340 0.001 0.000 0.219 677 L C 1.861 178.696 176.870 -0.058 0.000 1.134 677 L CA 1.471 56.265 54.840 -0.077 0.000 0.807 677 L CB -0.391 41.638 42.059 -0.049 0.000 0.927 677 L HN 0.092 nan 8.230 nan 0.000 0.447 678 R N -1.099 119.362 120.500 -0.065 0.000 2.391 678 R HA 0.190 4.531 4.340 0.001 0.000 0.249 678 R C -0.430 175.844 176.300 -0.045 0.000 0.957 678 R CA -0.398 55.675 56.100 -0.045 0.000 1.093 678 R CB 0.082 30.357 30.300 -0.042 0.000 1.156 678 R HN 0.096 nan 8.270 nan 0.000 0.526 679 L N 0.806 121.997 121.223 -0.054 0.000 2.343 679 L HA 0.386 4.726 4.340 0.001 0.000 0.275 679 L C -0.005 176.847 176.870 -0.029 0.000 1.056 679 L CA -0.956 53.857 54.840 -0.044 0.000 0.804 679 L CB 1.210 43.233 42.059 -0.059 0.000 1.203 679 L HN 0.113 nan 8.230 nan 0.000 0.440 680 A N 3.847 126.655 122.820 -0.021 0.000 2.550 680 A HA 0.312 4.632 4.320 0.001 0.000 0.273 680 A C 1.533 179.111 177.584 -0.010 0.000 1.017 680 A CA 1.065 53.094 52.037 -0.014 0.000 0.910 680 A CB -1.514 17.479 19.000 -0.011 0.000 0.891 680 A HN 1.529 nan 8.150 nan 0.000 0.507 681 G N 2.638 111.434 108.800 -0.007 0.000 2.987 681 G HA2 -0.481 3.479 3.960 0.001 0.000 0.363 681 G HA3 -0.481 3.479 3.960 0.001 0.000 0.363 681 G C 1.556 176.457 174.900 0.001 0.000 1.224 681 G CA 1.885 46.983 45.100 -0.002 0.000 1.042 681 G HN 1.522 nan 8.290 nan 0.000 0.644 682 T N 0.591 115.148 114.554 0.005 0.000 3.035 682 T HA 0.112 4.463 4.350 0.001 0.000 0.259 682 T C 2.404 177.108 174.700 0.006 0.000 1.078 682 T CA 1.707 63.813 62.100 0.010 0.000 1.132 682 T CB -0.176 68.704 68.868 0.019 0.000 0.900 682 T HN 0.558 nan 8.240 nan 0.000 0.480 683 Q N 0.820 120.620 119.800 0.000 0.000 2.096 683 Q HA -0.124 4.216 4.340 0.001 0.000 0.208 683 Q C -0.585 175.409 176.000 -0.010 0.000 0.993 683 Q CA 2.046 57.847 55.803 -0.003 0.000 0.862 683 Q CB -1.101 27.631 28.738 -0.011 0.000 0.915 683 Q HN 0.439 nan 8.270 nan 0.000 0.416 684 P HA -0.237 nan 4.420 nan 0.000 0.216 684 P C 1.274 178.567 177.300 -0.011 0.000 1.167 684 P CA 1.295 64.378 63.100 -0.029 0.000 0.914 684 P CB -0.093 31.590 31.700 -0.028 0.000 0.793 685 L N -0.738 120.485 121.223 -0.000 0.000 1.989 685 L HA -0.231 4.109 4.340 0.001 0.000 0.211 685 L C 2.443 179.322 176.870 0.015 0.000 1.071 685 L CA 1.812 56.657 54.840 0.008 0.000 0.749 685 L CB -0.930 41.136 42.059 0.012 0.000 0.890 685 L HN 0.067 nan 8.230 nan 0.000 0.431 686 E N -0.639 119.571 120.200 0.017 0.000 2.068 686 E HA -0.282 4.068 4.350 0.001 0.000 0.207 686 E C 2.110 178.728 176.600 0.029 0.000 1.032 686 E CA 1.953 58.367 56.400 0.024 0.000 0.839 686 E CB -0.279 29.435 29.700 0.023 0.000 0.758 686 E HN 0.252 nan 8.360 nan 0.000 0.457 687 V N 1.417 121.348 119.914 0.028 0.000 2.214 687 V HA -0.285 3.836 4.120 0.001 0.000 0.245 687 V C 2.406 178.537 176.094 0.062 0.000 1.047 687 V CA 1.783 64.116 62.300 0.054 0.000 0.998 687 V CB -0.551 31.300 31.823 0.048 0.000 0.633 687 V HN 0.312 nan 8.190 nan 0.000 0.446 688 L N -0.323 120.928 121.223 0.045 0.000 2.197 688 L HA -0.271 4.070 4.340 0.001 0.000 0.215 688 L C 2.501 179.370 176.870 -0.001 0.000 1.095 688 L CA 1.756 56.615 54.840 0.031 0.000 0.764 688 L CB -0.614 41.457 42.059 0.019 0.000 0.897 688 L HN 0.506 nan 8.230 nan 0.000 0.436 689 E N -0.540 119.666 120.200 0.011 0.000 2.230 689 E HA -0.072 4.279 4.350 0.001 0.000 0.192 689 E C 2.268 178.878 176.600 0.016 0.000 0.987 689 E CA 0.717 57.123 56.400 0.009 0.000 0.841 689 E CB 0.064 29.776 29.700 0.020 0.000 0.783 689 E HN 0.486 nan 8.360 nan 0.000 0.481 690 A N 1.019 123.854 122.820 0.025 0.000 1.873 690 A HA -0.120 4.201 4.320 0.001 0.000 0.215 690 A C 2.463 180.053 177.584 0.010 0.000 1.186 690 A CA 0.934 52.990 52.037 0.033 0.000 0.616 690 A CB -0.617 18.405 19.000 0.036 0.000 0.823 690 A HN 0.088 nan 8.150 nan 0.000 0.442 691 V N 0.182 120.082 119.914 -0.023 0.000 2.287 691 V HA -0.322 3.799 4.120 0.001 0.000 0.248 691 V C 2.789 178.811 176.094 -0.121 0.000 1.053 691 V CA 2.491 64.729 62.300 -0.104 0.000 1.027 691 V CB -0.850 30.849 31.823 -0.206 0.000 0.646 691 V HN 0.737 nan 8.190 nan 0.000 0.447 692 Q N 0.831 120.570 119.800 -0.101 0.000 2.061 692 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 692 Q C 2.287 178.275 176.000 -0.020 0.000 0.984 692 Q CA 2.385 58.142 55.803 -0.076 0.000 0.846 692 Q CB -0.506 28.205 28.738 -0.045 0.000 0.902 692 Q HN 0.583 nan 8.270 nan 0.000 0.421 693 R N -0.889 119.623 120.500 0.019 0.000 2.096 693 R HA -0.031 4.310 4.340 0.001 0.000 0.235 693 R C 2.182 178.548 176.300 0.109 0.000 1.127 693 R CA 1.632 57.775 56.100 0.071 0.000 0.968 693 R CB -0.361 29.994 30.300 0.093 0.000 0.861 693 R HN 0.224 nan 8.270 nan 0.000 0.440 694 S N 0.005 115.762 115.700 0.095 0.000 2.414 694 S HA 0.081 4.551 4.470 0.001 0.000 0.227 694 S C 1.585 176.299 174.600 0.191 0.000 1.022 694 S CA 0.621 58.923 58.200 0.171 0.000 0.958 694 S CB 0.089 63.338 63.200 0.082 0.000 0.797 694 S HN 0.285 nan 8.310 nan 0.000 0.493 695 L N 0.142 121.387 121.223 0.036 0.000 2.307 695 L HA 0.106 4.447 4.340 0.001 0.000 0.211 695 L C 1.435 178.239 176.870 -0.110 0.000 1.099 695 L CA 0.402 55.190 54.840 -0.087 0.000 0.816 695 L CB 0.070 42.033 42.059 -0.160 0.000 0.952 695 L HN 0.194 nan 8.230 nan 0.000 0.455 696 V N -1.884 118.006 119.914 -0.040 0.000 3.668 696 V HA 0.010 4.130 4.120 0.001 0.000 0.199 696 V C 1.904 178.001 176.094 0.006 0.000 1.241 696 V CA -0.148 62.130 62.300 -0.036 0.000 1.308 696 V CB -0.134 31.667 31.823 -0.036 0.000 1.411 696 V HN 0.046 nan 8.190 nan 0.000 0.535 697 L N 0.543 121.786 121.223 0.033 0.000 1.978 697 L HA -0.300 4.041 4.340 0.001 0.000 0.218 697 L C 2.394 179.318 176.870 0.090 0.000 1.075 697 L CA 2.315 57.193 54.840 0.062 0.000 0.767 697 L CB -0.481 41.627 42.059 0.081 0.000 0.890 697 L HN 0.508 nan 8.230 nan 0.000 0.434 698 Q N -0.961 118.918 119.800 0.131 0.000 2.319 698 Q HA 0.072 4.412 4.340 0.001 0.000 0.202 698 Q C 0.485 176.532 176.000 0.079 0.000 0.896 698 Q CA -0.283 55.628 55.803 0.179 0.000 0.942 698 Q CB 0.292 29.216 28.738 0.311 0.000 1.083 698 Q HN 0.248 nan 8.270 nan 0.000 0.510 699 R N 3.575 124.064 120.500 -0.018 0.000 2.446 699 R HA 0.062 4.403 4.340 0.001 0.000 0.314 699 R C -2.335 173.800 176.300 -0.276 0.000 1.003 699 R CA -0.925 55.021 56.100 -0.257 0.000 1.018 699 R CB 0.357 30.608 30.300 -0.080 0.000 0.945 699 R HN 0.015 nan 8.270 nan 0.000 0.419 700 P HA 0.116 nan 4.420 nan 0.000 0.282 700 P C -0.568 176.653 177.300 -0.132 0.000 1.249 700 P CA -0.319 62.658 63.100 -0.205 0.000 0.806 700 P CB 1.456 33.071 31.700 -0.142 0.000 0.984 701 Q N -0.302 119.475 119.800 -0.037 0.000 2.391 701 Q HA 0.146 4.487 4.340 0.001 0.000 0.243 701 Q C 0.682 176.701 176.000 0.031 0.000 0.874 701 Q CA 0.858 56.662 55.803 0.002 0.000 0.950 701 Q CB 0.752 29.496 28.738 0.010 0.000 1.103 701 Q HN 0.496 nan 8.270 nan 0.000 0.544 702 T N -1.514 113.067 114.554 0.045 0.000 2.887 702 T HA 0.218 4.568 4.350 0.001 0.000 0.292 702 T C -0.406 174.395 174.700 0.168 0.000 1.087 702 T CA -0.696 61.461 62.100 0.095 0.000 1.009 702 T CB 0.895 69.805 68.868 0.071 0.000 1.203 702 T HN 0.347 nan 8.240 nan 0.000 0.518 703 W N 2.138 123.442 121.300 0.006 0.000 2.402 703 W HA 0.032 4.692 4.660 0.000 0.000 0.286 703 W C 1.542 178.078 176.519 0.029 0.000 1.221 703 W CA 1.190 58.545 57.345 0.017 0.000 1.257 703 W CB -0.381 29.082 29.460 0.006 0.000 1.120 703 W HN 0.876 nan 8.180 nan 0.000 0.551 704 G N 0.583 109.342 108.800 -0.069 0.000 2.443 704 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 704 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 704 G C 1.094 175.879 174.900 -0.191 0.000 1.131 704 G CA 1.140 46.110 45.100 -0.216 0.000 0.775 704 G HN 0.177 nan 8.290 nan 0.000 0.547 705 D N 0.015 120.365 120.400 -0.083 0.000 2.144 705 D HA -0.060 4.581 4.640 0.001 0.000 0.200 705 D C 2.521 178.797 176.300 -0.039 0.000 0.978 705 D CA 0.645 54.614 54.000 -0.051 0.000 0.833 705 D CB -0.287 40.516 40.800 0.004 0.000 0.961 705 D HN 0.296 nan 8.370 nan 0.000 0.470 706 C N 0.171 119.459 119.300 -0.019 0.000 2.446 706 C HA -0.036 4.425 4.460 0.001 0.000 0.277 706 C C 2.919 177.817 174.990 -0.153 0.000 1.275 706 C CA 0.041 59.100 59.018 0.069 0.000 1.727 706 C CB -0.784 27.080 27.740 0.208 0.000 2.010 706 C HN 0.151 nan 8.230 nan 0.000 0.486 707 V N 0.759 120.386 119.914 -0.479 0.000 2.407 707 V HA -0.206 3.914 4.120 0.001 0.000 0.248 707 V C 2.523 178.442 176.094 -0.291 0.000 1.055 707 V CA 2.448 64.466 62.300 -0.469 0.000 1.049 707 V CB -1.003 30.441 31.823 -0.632 0.000 0.662 707 V HN 0.610 nan 8.190 nan 0.000 0.455 708 T N -1.389 112.990 114.554 -0.291 0.000 2.777 708 T HA -0.232 4.119 4.350 0.001 0.000 0.266 708 T C 1.405 175.807 174.700 -0.497 0.000 1.040 708 T CA 1.800 63.667 62.100 -0.388 0.000 1.141 708 T CB -0.335 68.315 68.868 -0.364 0.000 0.868 708 T HN 0.744 nan 8.240 nan 0.000 0.444 709 W N 2.219 123.219 121.300 -0.500 0.000 2.335 709 W HA -0.142 4.518 4.660 0.001 0.000 0.311 709 W C 2.520 178.875 176.519 -0.273 0.000 1.213 709 W CA 1.456 58.516 57.345 -0.476 0.000 1.274 709 W CB -0.653 28.325 29.460 -0.804 0.000 1.148 709 W HN 0.228 nan 8.180 nan 0.000 0.498 710 A N -0.207 122.498 122.820 -0.192 0.000 1.883 710 A HA -0.310 4.011 4.320 0.001 0.000 0.217 710 A C 2.106 179.642 177.584 -0.080 0.000 1.186 710 A CA 2.003 53.920 52.037 -0.200 0.000 0.624 710 A CB -1.796 17.270 19.000 0.111 0.000 0.822 710 A HN 0.571 nan 8.150 nan 0.000 0.444 711 C N -0.810 118.405 119.300 -0.142 0.000 2.429 711 C HA -0.134 4.327 4.460 0.001 0.000 0.277 711 C C 2.557 177.618 174.990 0.118 0.000 1.262 711 C CA 1.365 60.288 59.018 -0.158 0.000 1.733 711 C CB -1.680 25.858 27.740 -0.337 0.000 2.010 711 C HN 0.731 nan 8.230 nan 0.000 0.483 712 H N -2.114 116.875 119.070 -0.136 0.000 2.357 712 H HA -0.173 4.384 4.556 0.001 0.000 0.301 712 H C 2.170 177.425 175.328 -0.122 0.000 1.082 712 H CA 1.734 57.712 56.048 -0.117 0.000 1.342 712 H CB -0.197 29.457 29.762 -0.181 0.000 1.389 712 H HN 0.605 nan 8.280 nan 0.000 0.511 713 H N -0.307 118.582 119.070 -0.301 0.000 2.389 713 H HA -0.171 4.386 4.556 0.001 0.000 0.299 713 H C 2.145 177.428 175.328 -0.077 0.000 1.081 713 H CA 1.591 57.436 56.048 -0.339 0.000 1.345 713 H CB -0.322 28.994 29.762 -0.743 0.000 1.393 713 H HN 0.445 nan 8.280 nan 0.000 0.520 714 W N 0.709 121.952 121.300 -0.094 0.000 2.335 714 W HA -0.224 4.436 4.660 0.001 0.000 0.311 714 W C 2.233 178.592 176.519 -0.266 0.000 1.213 714 W CA 2.119 59.393 57.345 -0.119 0.000 1.274 714 W CB -0.283 29.146 29.460 -0.051 0.000 1.148 714 W HN 0.308 nan 8.180 nan 0.000 0.498 715 H N -0.996 118.210 119.070 0.226 0.000 2.387 715 H HA -0.119 4.438 4.556 0.001 0.000 0.299 715 H C 2.120 177.265 175.328 -0.305 0.000 1.090 715 H CA 2.065 58.140 56.048 0.046 0.000 1.332 715 H CB -0.776 29.017 29.762 0.053 0.000 1.386 715 H HN 0.135 nan 8.280 nan 0.000 0.516 716 T N 1.349 115.744 114.554 -0.265 0.000 2.684 716 T HA -0.137 4.214 4.350 0.001 0.000 0.267 716 T C 2.076 176.440 174.700 -0.560 0.000 1.036 716 T CA 1.183 63.032 62.100 -0.419 0.000 1.148 716 T CB 0.015 68.652 68.868 -0.384 0.000 0.863 716 T HN 0.337 nan 8.240 nan 0.000 0.436 717 Q N -0.146 119.185 119.800 -0.781 0.000 2.163 717 Q HA 0.051 4.391 4.340 0.001 0.000 0.198 717 Q C 1.465 176.793 176.000 -1.119 0.000 0.954 717 Q CA 1.209 56.446 55.803 -0.943 0.000 0.851 717 Q CB -0.193 27.832 28.738 -1.188 0.000 0.928 717 Q HN 0.675 nan 8.270 nan 0.000 0.459 718 Y N -1.896 117.934 120.300 -0.783 0.000 2.458 718 Y HA 0.163 4.713 4.550 0.001 0.000 0.256 718 Y C 1.707 177.152 175.900 -0.759 0.000 1.159 718 Y CA -0.526 57.021 58.100 -0.922 0.000 1.261 718 Y CB 0.072 37.612 38.460 -1.534 0.000 1.119 718 Y HN 0.148 nan 8.280 nan 0.000 0.524 719 C N -0.837 118.153 119.300 -0.516 0.000 3.066 719 C HA 0.140 4.601 4.460 0.001 0.000 0.277 719 C C 2.153 176.946 174.990 -0.329 0.000 2.279 719 C CA 0.400 59.229 59.018 -0.315 0.000 1.720 719 C CB -0.557 27.106 27.740 -0.128 0.000 1.478 719 C HN 0.352 nan 8.230 nan 0.000 0.723 720 N N 2.541 120.957 118.700 -0.474 0.000 2.007 720 N HA -0.129 4.612 4.740 0.001 0.000 0.197 720 N C 1.083 176.172 175.510 -0.703 0.000 1.050 720 N CA 1.935 54.420 53.050 -0.941 0.000 0.856 720 N CB -0.981 36.612 38.487 -1.490 0.000 1.050 720 N HN 0.575 nan 8.380 nan 0.000 0.423 721 N N 0.764 119.154 118.700 -0.517 0.000 2.348 721 N HA -0.073 4.668 4.740 0.001 0.000 0.185 721 N C 1.552 176.962 175.510 -0.167 0.000 1.019 721 N CA 0.410 53.294 53.050 -0.275 0.000 0.880 721 N CB -0.158 38.194 38.487 -0.225 0.000 0.965 721 N HN 0.250 nan 8.380 nan 0.000 0.437 722 I N 1.200 121.635 120.570 -0.225 0.000 2.193 722 I HA -0.124 4.046 4.170 0.001 0.000 0.240 722 I C 2.133 178.209 176.117 -0.068 0.000 1.084 722 I CA 0.910 62.102 61.300 -0.180 0.000 1.365 722 I CB -0.825 37.003 38.000 -0.287 0.000 1.064 722 I HN 0.113 nan 8.210 nan 0.000 0.410 723 R N 0.309 120.777 120.500 -0.054 0.000 2.127 723 R HA -0.235 4.105 4.340 0.001 0.000 0.238 723 R C 2.158 178.561 176.300 0.171 0.000 1.134 723 R CA 1.263 57.407 56.100 0.074 0.000 0.975 723 R CB -0.326 30.054 30.300 0.133 0.000 0.865 723 R HN 0.365 nan 8.270 nan 0.000 0.447 724 Q N 1.164 121.065 119.800 0.169 0.000 2.046 724 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 724 Q C 1.936 178.060 176.000 0.206 0.000 0.975 724 Q CA 1.242 57.170 55.803 0.208 0.000 0.836 724 Q CB -0.307 28.545 28.738 0.190 0.000 0.896 724 Q HN 0.219 nan 8.270 nan 0.000 0.428 725 L N -0.220 121.117 121.223 0.190 0.000 2.046 725 L HA -0.080 4.261 4.340 0.001 0.000 0.208 725 L C 1.910 179.033 176.870 0.422 0.000 1.077 725 L CA 1.642 56.674 54.840 0.320 0.000 0.747 725 L CB -0.421 41.820 42.059 0.304 0.000 0.896 725 L HN 0.362 nan 8.230 nan 0.000 0.432 726 L N -1.432 119.971 121.223 0.300 0.000 2.362 726 L HA -0.182 4.159 4.340 0.001 0.000 0.219 726 L C 2.344 179.351 176.870 0.228 0.000 1.134 726 L CA 0.919 55.931 54.840 0.287 0.000 0.807 726 L CB -0.653 41.488 42.059 0.138 0.000 0.927 726 L HN 0.450 nan 8.230 nan 0.000 0.447 727 H N 0.246 119.376 119.070 0.101 0.000 2.343 727 H HA -0.050 4.506 4.556 0.001 0.000 0.303 727 H C 2.041 177.326 175.328 -0.072 0.000 1.068 727 H CA 1.592 57.653 56.048 0.023 0.000 1.359 727 H CB 0.286 30.057 29.762 0.015 0.000 1.402 727 H HN 0.143 nan 8.280 nan 0.000 0.515 728 N N -0.623 118.021 118.700 -0.093 0.000 2.331 728 N HA -0.033 4.708 4.740 0.001 0.000 0.180 728 N C -0.780 174.199 175.510 -0.885 0.000 1.019 728 N CA 0.789 53.521 53.050 -0.529 0.000 0.881 728 N CB 0.297 38.382 38.487 -0.670 0.000 0.972 728 N HN 0.228 nan 8.380 nan 0.000 0.435 729 F N -0.367 119.578 119.950 -0.008 0.000 2.931 729 F HA 0.407 4.934 4.527 0.000 0.000 0.375 729 F C -2.422 173.548 175.800 0.283 0.000 1.243 729 F CA -2.522 55.431 58.000 -0.078 0.000 1.206 729 F CB 1.552 40.358 39.000 -0.324 0.000 1.643 729 F HN -0.269 nan 8.300 nan 0.000 0.593 730 P HA 0.063 nan 4.420 nan 0.000 0.270 730 P C -1.932 175.651 177.300 0.473 0.000 1.227 730 P CA -0.838 62.425 63.100 0.271 0.000 0.788 730 P CB 0.488 32.254 31.700 0.110 0.000 0.926 731 P HA -0.172 nan 4.420 nan 0.000 0.218 731 P C 0.433 177.950 177.300 0.361 0.000 1.148 731 P CA 1.646 64.903 63.100 0.263 0.000 0.822 731 P CB -0.267 31.468 31.700 0.059 0.000 0.784 732 D N -2.375 118.170 120.400 0.241 0.000 2.395 732 D HA -0.006 4.635 4.640 0.001 0.000 0.226 732 D C 0.456 176.861 176.300 0.176 0.000 1.146 732 D CA -0.126 53.985 54.000 0.185 0.000 0.830 732 D CB -0.783 40.081 40.800 0.107 0.000 0.958 732 D HN 0.053 nan 8.370 nan 0.000 0.501 733 Q N 0.633 120.574 119.800 0.235 0.000 2.337 733 Q HA 0.251 4.591 4.340 0.001 0.000 0.270 733 Q C -0.178 175.909 176.000 0.146 0.000 1.002 733 Q CA 0.136 56.025 55.803 0.144 0.000 0.888 733 Q CB 1.253 30.049 28.738 0.096 0.000 1.222 733 Q HN 0.369 nan 8.270 nan 0.000 0.400 734 L N 1.294 122.570 121.223 0.088 0.000 2.313 734 L HA 0.504 4.844 4.340 0.001 0.000 0.268 734 L C 0.602 177.515 176.870 0.071 0.000 1.010 734 L CA -0.813 54.075 54.840 0.080 0.000 0.814 734 L CB 1.833 43.922 42.059 0.051 0.000 1.304 734 L HN 0.532 nan 8.230 nan 0.000 0.441 735 T N -1.301 113.290 114.554 0.063 0.000 2.810 735 T HA 0.074 4.424 4.350 0.001 0.000 0.277 735 T C 1.208 175.924 174.700 0.027 0.000 0.973 735 T CA -0.116 62.015 62.100 0.052 0.000 0.949 735 T CB 1.330 70.217 68.868 0.032 0.000 1.075 735 T HN 0.804 nan 8.240 nan 0.000 0.537 736 S N 0.392 116.103 115.700 0.019 0.000 2.423 736 S HA -0.105 4.365 4.470 0.001 0.000 0.231 736 S C 1.914 176.518 174.600 0.007 0.000 1.014 736 S CA 0.978 59.184 58.200 0.010 0.000 0.965 736 S CB -0.671 62.533 63.200 0.008 0.000 0.785 736 S HN 0.711 nan 8.310 nan 0.000 0.495 737 S N 0.379 116.083 115.700 0.006 0.000 2.650 737 S HA 0.456 4.927 4.470 0.001 0.000 0.219 737 S C 1.598 176.200 174.600 0.004 0.000 0.960 737 S CA 0.308 58.509 58.200 0.002 0.000 0.925 737 S CB -0.602 62.595 63.200 -0.004 0.000 0.775 737 S HN 1.336 nan 8.310 nan 0.000 0.525 738 G N 0.607 109.413 108.800 0.010 0.000 2.179 738 G HA2 -0.169 3.791 3.960 0.001 0.000 0.260 738 G HA3 -0.169 3.791 3.960 0.001 0.000 0.260 738 G C 0.309 175.219 174.900 0.017 0.000 0.977 738 G CA -0.016 45.092 45.100 0.014 0.000 0.641 738 G HN 1.234 nan 8.290 nan 0.000 0.533 739 A N 0.386 123.213 122.820 0.012 0.000 2.313 739 A HA 0.732 5.053 4.320 0.001 0.000 0.261 739 A C -2.057 175.543 177.584 0.026 0.000 1.090 739 A CA -0.977 51.065 52.037 0.008 0.000 0.807 739 A CB 0.508 19.499 19.000 -0.015 0.000 1.055 739 A HN 0.149 nan 8.150 nan 0.000 0.492 740 P HA 0.178 nan 4.420 nan 0.000 0.281 740 P C 0.212 177.526 177.300 0.024 0.000 1.252 740 P CA -0.179 62.961 63.100 0.067 0.000 0.778 740 P CB 0.361 32.106 31.700 0.076 0.000 0.895 741 F N 3.085 122.969 119.950 -0.109 0.000 2.146 741 F HA 0.015 4.542 4.527 0.000 0.000 0.298 741 F C 0.462 176.028 175.800 -0.390 0.000 1.096 741 F CA 0.806 58.616 58.000 -0.317 0.000 1.275 741 F CB -0.262 38.472 39.000 -0.444 0.000 1.008 741 F HN 0.296 nan 8.300 nan 0.000 0.480 742 W N 2.155 123.429 121.300 -0.043 0.000 1.606 742 W HA 0.364 5.024 4.660 0.001 0.000 0.455 742 W C 0.203 176.653 176.519 -0.114 0.000 0.711 742 W CA -0.210 57.073 57.345 -0.104 0.000 1.876 742 W CB -0.057 29.462 29.460 0.097 0.000 1.776 742 W HN -0.089 nan 8.180 nan 0.000 0.229 743 S N 0.631 116.303 115.700 -0.046 0.000 2.579 743 S HA 0.787 5.257 4.470 0.001 0.000 0.272 743 S C 0.472 175.023 174.600 -0.082 0.000 1.141 743 S CA 0.209 58.395 58.200 -0.024 0.000 0.843 743 S CB 0.995 64.175 63.200 -0.032 0.000 1.122 743 S HN 0.867 nan 8.310 nan 0.000 0.468 744 G N 3.484 112.262 108.800 -0.037 0.000 2.536 744 G HA2 -0.216 3.745 3.960 0.001 0.000 0.280 744 G HA3 -0.216 3.745 3.960 0.001 0.000 0.280 744 G C -1.492 173.389 174.900 -0.033 0.000 1.152 744 G CA 0.167 45.239 45.100 -0.046 0.000 0.970 744 G HN 0.874 nan 8.290 nan 0.000 0.549 745 P HA 0.142 nan 4.420 nan 0.000 0.239 745 P C 0.211 177.506 177.300 -0.007 0.000 1.184 745 P CA 0.977 64.062 63.100 -0.025 0.000 0.760 745 P CB -0.003 31.667 31.700 -0.050 0.000 0.884 746 K N 0.720 121.102 120.400 -0.029 0.000 2.182 746 K HA 0.448 4.769 4.320 0.001 0.000 0.262 746 K C 0.039 176.789 176.600 0.250 0.000 0.957 746 K CA -0.617 55.718 56.287 0.081 0.000 0.842 746 K CB 1.988 34.375 32.500 -0.189 0.000 1.099 746 K HN -0.073 nan 8.250 nan 0.000 0.438 747 R N 1.301 122.029 120.500 0.379 0.000 2.393 747 R HA 0.244 4.584 4.340 0.001 0.000 0.315 747 R C -0.783 175.619 176.300 0.169 0.000 0.952 747 R CA -0.624 55.639 56.100 0.273 0.000 0.842 747 R CB 1.527 31.971 30.300 0.241 0.000 1.163 747 R HN 0.599 nan 8.270 nan 0.000 0.450 748 C N 6.211 125.394 119.300 -0.194 0.000 2.629 748 C HA 0.367 4.827 4.460 0.001 0.000 0.410 748 C C -1.646 172.960 174.990 -0.641 0.000 1.339 748 C CA -1.343 57.056 59.018 -1.031 0.000 1.810 748 C CB -0.297 26.851 27.740 -0.986 0.000 2.549 748 C HN 0.624 nan 8.230 nan 0.000 0.589 749 P HA 0.368 nan 4.420 nan 0.000 0.281 749 P C -1.378 175.699 177.300 -0.373 0.000 1.281 749 P CA 0.159 62.845 63.100 -0.691 0.000 0.811 749 P CB 1.044 31.969 31.700 -1.292 0.000 1.154 750 H N -2.060 116.769 119.070 -0.402 0.000 2.806 750 H HA 0.463 5.019 4.556 0.001 0.000 0.367 750 H C -2.965 172.226 175.328 -0.228 0.000 1.136 750 H CA -2.702 53.193 56.048 -0.255 0.000 1.178 750 H CB 1.282 30.935 29.762 -0.181 0.000 1.718 750 H HN 0.179 nan 8.280 nan 0.000 0.540 751 P HA 0.078 nan 4.420 nan 0.000 0.271 751 P C -0.348 176.838 177.300 -0.191 0.000 1.218 751 P CA -0.488 62.472 63.100 -0.233 0.000 0.780 751 P CB 1.409 33.047 31.700 -0.105 0.000 0.901 752 L N 2.434 123.521 121.223 -0.227 0.000 2.416 752 L HA 0.441 4.781 4.340 0.001 0.000 0.262 752 L C 0.995 177.972 176.870 0.179 0.000 1.093 752 L CA 0.367 55.172 54.840 -0.059 0.000 0.801 752 L CB 0.485 42.437 42.059 -0.179 0.000 1.191 752 L HN 0.347 nan 8.230 nan 0.000 0.459 753 T N 1.919 116.667 114.554 0.324 0.000 2.791 753 T HA 0.328 4.679 4.350 0.001 0.000 0.288 753 T C -0.373 174.570 174.700 0.404 0.000 0.999 753 T CA -0.302 62.010 62.100 0.354 0.000 0.952 753 T CB 0.168 69.170 68.868 0.223 0.000 0.938 753 T HN 0.201 nan 8.240 nan 0.000 0.444 754 F N 3.549 123.558 119.950 0.099 0.000 2.629 754 F HA 0.270 4.797 4.527 0.001 0.000 0.377 754 F C 0.562 176.371 175.800 0.016 0.000 1.101 754 F CA 0.363 58.157 58.000 -0.344 0.000 1.301 754 F CB 0.419 39.072 39.000 -0.578 0.000 1.062 754 F HN 0.459 nan 8.300 nan 0.000 0.583 755 D N 4.737 124.813 120.400 -0.539 0.000 2.470 755 D HA 0.177 4.818 4.640 0.001 0.000 0.233 755 D C 0.257 176.183 176.300 -0.623 0.000 1.372 755 D CA -0.467 53.293 54.000 -0.401 0.000 0.994 755 D CB 1.123 41.750 40.800 -0.289 0.000 1.377 755 D HN 0.235 nan 8.370 nan 0.000 0.586 756 V N 3.414 123.085 119.914 -0.405 0.000 2.469 756 V HA -0.180 3.941 4.120 0.001 0.000 0.251 756 V C 1.772 177.746 176.094 -0.199 0.000 1.064 756 V CA 1.397 63.550 62.300 -0.246 0.000 1.066 756 V CB -0.469 31.343 31.823 -0.017 0.000 0.667 756 V HN 0.629 nan 8.190 nan 0.000 0.461 757 N N 0.617 119.203 118.700 -0.190 0.000 2.521 757 N HA -0.028 4.713 4.740 0.001 0.000 0.188 757 N C 0.688 176.079 175.510 -0.199 0.000 1.146 757 N CA 0.192 53.154 53.050 -0.148 0.000 0.893 757 N CB -0.296 38.128 38.487 -0.106 0.000 0.975 757 N HN 0.450 nan 8.380 nan 0.000 0.451 758 N N 1.229 119.728 118.700 -0.335 0.000 2.462 758 N HA 0.079 4.820 4.740 0.001 0.000 0.242 758 N C 0.666 176.016 175.510 -0.267 0.000 1.010 758 N CA 0.094 52.896 53.050 -0.414 0.000 0.939 758 N CB 0.830 38.762 38.487 -0.925 0.000 1.127 758 N HN -0.119 nan 8.380 nan 0.000 0.509 759 T N 3.896 118.366 114.554 -0.139 0.000 2.680 759 T HA -0.201 4.149 4.350 0.001 0.000 0.268 759 T C 1.858 176.564 174.700 0.010 0.000 1.033 759 T CA 1.032 63.105 62.100 -0.045 0.000 1.152 759 T CB -0.082 68.776 68.868 -0.018 0.000 0.859 759 T HN 0.508 nan 8.240 nan 0.000 0.452 760 L N -0.022 121.207 121.223 0.011 0.000 1.994 760 L HA -0.186 4.155 4.340 0.001 0.000 0.208 760 L C 2.582 179.589 176.870 0.227 0.000 1.071 760 L CA 1.873 56.783 54.840 0.117 0.000 0.745 760 L CB -0.500 41.633 42.059 0.125 0.000 0.892 760 L HN 0.543 nan 8.230 nan 0.000 0.431 761 H N -0.775 118.259 119.070 -0.059 0.000 2.290 761 H HA -0.259 4.297 4.556 0.001 0.000 0.298 761 H C 2.372 177.685 175.328 -0.026 0.000 1.087 761 H CA 1.365 57.315 56.048 -0.165 0.000 1.291 761 H CB 0.035 29.354 29.762 -0.737 0.000 1.369 761 H HN 0.343 nan 8.280 nan 0.000 0.492 762 L N 0.898 122.166 121.223 0.076 0.000 2.046 762 L HA -0.193 4.148 4.340 0.001 0.000 0.208 762 L C 1.857 178.840 176.870 0.189 0.000 1.077 762 L CA 1.147 56.061 54.840 0.123 0.000 0.747 762 L CB -0.279 41.815 42.059 0.060 0.000 0.896 762 L HN 0.312 nan 8.230 nan 0.000 0.432 763 D N -0.871 119.640 120.400 0.185 0.000 2.133 763 D HA -0.287 4.353 4.640 0.001 0.000 0.195 763 D C 1.798 178.262 176.300 0.273 0.000 0.997 763 D CA 1.532 55.657 54.000 0.208 0.000 0.840 763 D CB -0.269 40.644 40.800 0.189 0.000 0.947 763 D HN 0.375 nan 8.370 nan 0.000 0.452 764 Y N 1.458 121.888 120.300 0.217 0.000 2.114 764 Y HA -0.227 4.323 4.550 0.001 0.000 0.284 764 Y C 2.348 178.448 175.900 0.333 0.000 1.143 764 Y CA 1.255 59.529 58.100 0.290 0.000 1.135 764 Y CB -0.403 38.267 38.460 0.350 0.000 0.980 764 Y HN -0.210 nan 8.280 nan 0.000 0.499 765 V N 0.299 120.442 119.914 0.382 0.000 2.255 765 V HA -0.397 3.723 4.120 0.001 0.000 0.247 765 V C 2.448 178.621 176.094 0.132 0.000 1.051 765 V CA 2.122 64.561 62.300 0.232 0.000 1.018 765 V CB -0.758 31.196 31.823 0.219 0.000 0.641 765 V HN 0.444 nan 8.190 nan 0.000 0.445 766 M N -0.058 119.634 119.600 0.153 0.000 2.089 766 M HA -0.239 4.241 4.480 0.001 0.000 0.257 766 M C 2.331 178.651 176.300 0.034 0.000 1.071 766 M CA 2.584 57.962 55.300 0.129 0.000 1.096 766 M CB -1.610 31.080 32.600 0.151 0.000 1.330 766 M HN 0.445 nan 8.290 nan 0.000 0.403 767 A N -0.374 122.497 122.820 0.084 0.000 1.872 767 A HA 0.114 4.434 4.320 0.001 0.000 0.214 767 A C 2.429 180.028 177.584 0.026 0.000 1.187 767 A CA 1.992 54.080 52.037 0.084 0.000 0.614 767 A CB -1.008 18.189 19.000 0.328 0.000 0.826 767 A HN 0.476 nan 8.150 nan 0.000 0.442 768 A N -0.022 122.860 122.820 0.104 0.000 1.902 768 A HA 0.145 4.465 4.320 0.001 0.000 0.217 768 A C 2.504 180.236 177.584 0.247 0.000 1.181 768 A CA 2.202 54.358 52.037 0.199 0.000 0.623 768 A CB -1.052 18.067 19.000 0.198 0.000 0.818 768 A HN 1.053 nan 8.150 nan 0.000 0.443 769 A N -0.039 122.899 122.820 0.197 0.000 1.902 769 A HA -0.189 4.132 4.320 0.001 0.000 0.217 769 A C 2.027 179.784 177.584 0.288 0.000 1.181 769 A CA 1.653 53.812 52.037 0.203 0.000 0.623 769 A CB -0.613 18.328 19.000 -0.099 0.000 0.818 769 A HN 0.575 nan 8.150 nan 0.000 0.443 770 N N 0.037 118.820 118.700 0.140 0.000 2.106 770 N HA -0.084 4.657 4.740 0.001 0.000 0.188 770 N C 1.776 177.194 175.510 -0.153 0.000 1.029 770 N CA 1.457 54.478 53.050 -0.047 0.000 0.848 770 N CB -0.366 37.729 38.487 -0.654 0.000 1.007 770 N HN 0.485 nan 8.380 nan 0.000 0.423 771 L N -0.182 120.830 121.223 -0.352 0.000 2.046 771 L HA -0.166 4.174 4.340 0.001 0.000 0.208 771 L C 2.300 178.887 176.870 -0.471 0.000 1.077 771 L CA 0.998 55.438 54.840 -0.667 0.000 0.747 771 L CB -0.477 40.591 42.059 -1.651 0.000 0.896 771 L HN 0.072 nan 8.230 nan 0.000 0.432 772 F N 0.664 120.399 119.950 -0.359 0.000 2.134 772 F HA -0.234 4.294 4.527 0.001 0.000 0.299 772 F C 2.409 178.179 175.800 -0.049 0.000 1.097 772 F CA 1.187 59.073 58.000 -0.190 0.000 1.264 772 F CB -0.269 38.507 39.000 -0.375 0.000 1.001 772 F HN 0.007 nan 8.300 nan 0.000 0.479 773 A N -0.110 122.771 122.820 0.102 0.000 1.877 773 A HA -0.251 4.070 4.320 0.001 0.000 0.216 773 A C 2.166 179.716 177.584 -0.056 0.000 1.186 773 A CA 1.834 53.926 52.037 0.091 0.000 0.620 773 A CB -1.017 18.139 19.000 0.261 0.000 0.822 773 A HN 0.551 nan 8.150 nan 0.000 0.443 774 Q N -1.219 118.521 119.800 -0.100 0.000 2.077 774 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 774 Q C 2.182 178.083 176.000 -0.164 0.000 0.989 774 Q CA 2.092 57.808 55.803 -0.146 0.000 0.853 774 Q CB -0.495 28.177 28.738 -0.109 0.000 0.907 774 Q HN 0.638 nan 8.270 nan 0.000 0.418 775 T N -0.524 113.911 114.554 -0.199 0.000 2.802 775 T HA -0.190 4.160 4.350 0.001 0.000 0.269 775 T C 0.563 175.048 174.700 -0.360 0.000 1.062 775 T CA 1.275 63.206 62.100 -0.282 0.000 1.133 775 T CB -0.144 68.470 68.868 -0.423 0.000 0.852 775 T HN 0.338 nan 8.240 nan 0.000 0.485 776 Y N -0.586 119.571 120.300 -0.239 0.000 2.531 776 Y HA 0.404 4.955 4.550 0.001 0.000 0.249 776 Y C 1.642 177.460 175.900 -0.138 0.000 1.168 776 Y CA -0.208 57.785 58.100 -0.178 0.000 1.226 776 Y CB 0.507 38.815 38.460 -0.253 0.000 1.177 776 Y HN 0.217 nan 8.280 nan 0.000 0.527 777 G N 0.897 109.577 108.800 -0.199 0.000 2.147 777 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 777 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 777 G C -0.112 174.634 174.900 -0.258 0.000 1.005 777 G CA 0.040 44.818 45.100 -0.537 0.000 0.713 777 G HN 0.247 nan 8.290 nan 0.000 0.515 778 L N 0.248 121.393 121.223 -0.130 0.000 2.375 778 L HA 0.557 4.898 4.340 0.001 0.000 0.268 778 L C 0.913 177.720 176.870 -0.105 0.000 1.058 778 L CA -0.752 54.046 54.840 -0.070 0.000 0.803 778 L CB 1.347 43.422 42.059 0.026 0.000 1.212 778 L HN 0.087 nan 8.230 nan 0.000 0.451 779 T N 0.965 115.447 114.554 -0.121 0.000 2.869 779 T HA 0.397 4.747 4.350 0.001 0.000 0.295 779 T C 0.443 174.943 174.700 -0.332 0.000 0.987 779 T CA -0.230 61.754 62.100 -0.193 0.000 1.109 779 T CB 1.560 70.317 68.868 -0.184 0.000 0.932 779 T HN 0.797 nan 8.240 nan 0.000 0.518 780 G N 0.986 109.499 108.800 -0.478 0.000 2.782 780 G HA2 0.664 4.624 3.960 0.001 0.000 0.201 780 G HA3 0.664 4.624 3.960 0.001 0.000 0.201 780 G C -0.620 173.552 174.900 -1.213 0.000 1.374 780 G CA -0.484 43.955 45.100 -1.102 0.000 1.039 780 G HN 0.794 nan 8.290 nan 0.000 0.576 781 S N -2.269 112.714 115.700 -1.195 0.000 2.547 781 S HA 0.361 4.831 4.470 0.001 0.000 0.270 781 S C -0.615 173.888 174.600 -0.162 0.000 1.150 781 S CA -0.496 57.364 58.200 -0.566 0.000 0.850 781 S CB 1.770 64.630 63.200 -0.567 0.000 1.118 781 S HN 0.481 nan 8.310 nan 0.000 0.461 782 Q N 1.037 120.820 119.800 -0.029 0.000 2.179 782 Q HA 0.210 4.551 4.340 0.001 0.000 0.213 782 Q C -0.855 175.203 176.000 0.096 0.000 0.833 782 Q CA -0.252 55.601 55.803 0.084 0.000 0.990 782 Q CB 0.476 29.294 28.738 0.133 0.000 1.132 782 Q HN 0.582 nan 8.270 nan 0.000 0.493 783 D N 1.235 121.687 120.400 0.086 0.000 2.383 783 D HA 0.040 4.681 4.640 0.001 0.000 0.245 783 D C 0.731 177.109 176.300 0.130 0.000 1.263 783 D CA 0.151 54.207 54.000 0.095 0.000 0.936 783 D CB 0.475 41.324 40.800 0.082 0.000 1.053 783 D HN 0.153 nan 8.370 nan 0.000 0.507 784 R N 2.329 122.896 120.500 0.112 0.000 2.096 784 R HA -0.146 4.195 4.340 0.001 0.000 0.235 784 R C 1.977 178.334 176.300 0.096 0.000 1.127 784 R CA 1.357 57.523 56.100 0.111 0.000 0.968 784 R CB -0.018 30.336 30.300 0.090 0.000 0.861 784 R HN 0.394 nan 8.270 nan 0.000 0.440 785 A N 1.333 124.200 122.820 0.079 0.000 1.902 785 A HA -0.095 4.226 4.320 0.001 0.000 0.217 785 A C 2.385 180.016 177.584 0.078 0.000 1.181 785 A CA 1.627 53.704 52.037 0.066 0.000 0.623 785 A CB -0.569 18.462 19.000 0.053 0.000 0.818 785 A HN 0.386 nan 8.150 nan 0.000 0.443 786 A N -0.587 122.293 122.820 0.099 0.000 1.877 786 A HA 0.000 4.321 4.320 0.001 0.000 0.216 786 A C 2.219 179.881 177.584 0.130 0.000 1.186 786 A CA 1.779 53.887 52.037 0.118 0.000 0.620 786 A CB -0.944 18.146 19.000 0.149 0.000 0.822 786 A HN 0.392 nan 8.150 nan 0.000 0.443 787 V N -0.118 119.891 119.914 0.159 0.000 2.407 787 V HA -0.234 3.887 4.120 0.001 0.000 0.248 787 V C 3.030 179.167 176.094 0.071 0.000 1.055 787 V CA 1.845 64.216 62.300 0.117 0.000 1.049 787 V CB -1.168 30.746 31.823 0.152 0.000 0.662 787 V HN 0.616 nan 8.190 nan 0.000 0.455 788 A N -0.655 122.214 122.820 0.082 0.000 1.933 788 A HA -0.232 4.089 4.320 0.001 0.000 0.218 788 A C 2.565 180.183 177.584 0.057 0.000 1.175 788 A CA 2.214 54.294 52.037 0.071 0.000 0.628 788 A CB -0.728 18.307 19.000 0.058 0.000 0.814 788 A HN 0.495 nan 8.150 nan 0.000 0.444 789 S N -0.380 115.352 115.700 0.053 0.000 2.355 789 S HA -0.097 4.374 4.470 0.001 0.000 0.222 789 S C 1.952 176.570 174.600 0.030 0.000 1.031 789 S CA 1.419 59.644 58.200 0.042 0.000 0.993 789 S CB -0.519 62.709 63.200 0.046 0.000 0.859 789 S HN 0.479 nan 8.310 nan 0.000 0.453 790 L N 1.040 122.278 121.223 0.024 0.000 2.079 790 L HA -0.088 4.252 4.340 0.001 0.000 0.210 790 L C 2.460 179.312 176.870 -0.030 0.000 1.081 790 L CA 1.043 55.876 54.840 -0.011 0.000 0.752 790 L CB -0.550 41.479 42.059 -0.049 0.000 0.896 790 L HN 0.342 nan 8.230 nan 0.000 0.433 791 L N -0.812 120.403 121.223 -0.013 0.000 2.131 791 L HA -0.235 4.106 4.340 0.001 0.000 0.210 791 L C 2.656 179.532 176.870 0.009 0.000 1.092 791 L CA 1.098 55.930 54.840 -0.012 0.000 0.759 791 L CB -0.435 41.659 42.059 0.058 0.000 0.903 791 L HN 0.335 nan 8.230 nan 0.000 0.435 792 Q N -0.534 119.284 119.800 0.029 0.000 2.197 792 Q HA -0.194 4.147 4.340 0.001 0.000 0.207 792 Q C 2.000 178.007 176.000 0.012 0.000 0.984 792 Q CA 1.831 57.651 55.803 0.030 0.000 0.869 792 Q CB -0.054 28.701 28.738 0.029 0.000 0.906 792 Q HN 0.448 nan 8.270 nan 0.000 0.426 793 S N -0.390 115.309 115.700 -0.002 0.000 2.575 793 S HA 0.091 4.561 4.470 0.001 0.000 0.215 793 S C 0.313 174.900 174.600 -0.021 0.000 0.966 793 S CA -0.231 57.964 58.200 -0.008 0.000 0.911 793 S CB 0.536 63.730 63.200 -0.008 0.000 0.780 793 S HN 0.006 nan 8.310 nan 0.000 0.514 794 V N 2.783 122.676 119.914 -0.036 0.000 2.455 794 V HA 0.206 4.326 4.120 0.001 0.000 0.273 794 V C 0.066 176.142 176.094 -0.030 0.000 1.045 794 V CA -0.161 62.108 62.300 -0.051 0.000 0.976 794 V CB 0.848 32.604 31.823 -0.111 0.000 0.993 794 V HN 0.350 nan 8.190 nan 0.000 0.475 795 Q N 3.103 122.906 119.800 0.005 0.000 2.293 795 Q HA 0.554 4.895 4.340 0.001 0.000 0.261 795 Q C -0.966 175.019 176.000 -0.026 0.000 0.960 795 Q CA -0.570 55.224 55.803 -0.016 0.000 0.882 795 Q CB 2.314 31.044 28.738 -0.013 0.000 1.275 795 Q HN 0.673 nan 8.270 nan 0.000 0.445 796 V N 3.844 123.661 119.914 -0.162 0.000 2.407 796 V HA 0.317 4.438 4.120 0.001 0.000 0.278 796 V C -2.043 173.889 176.094 -0.269 0.000 1.037 796 V CA -1.865 60.232 62.300 -0.339 0.000 0.900 796 V CB 0.621 32.084 31.823 -0.600 0.000 0.983 796 V HN 0.717 nan 8.190 nan 0.000 0.459 797 P HA 0.179 nan 4.420 nan 0.000 0.265 797 P C 0.007 177.247 177.300 -0.100 0.000 1.193 797 P CA -0.112 62.882 63.100 -0.176 0.000 0.765 797 P CB 0.449 32.036 31.700 -0.188 0.000 0.823 798 E N 1.239 121.408 120.200 -0.051 0.000 2.422 798 E HA 0.257 4.608 4.350 0.001 0.000 0.260 798 E C -0.643 175.995 176.600 0.062 0.000 1.108 798 E CA 0.243 56.641 56.400 -0.002 0.000 0.943 798 E CB 0.268 29.956 29.700 -0.020 0.000 0.961 798 E HN 0.361 nan 8.360 nan 0.000 0.443 799 F N 0.213 120.122 119.950 -0.068 0.000 2.588 799 F HA 0.454 4.982 4.527 0.001 0.000 0.310 799 F C -1.063 174.700 175.800 -0.062 0.000 1.082 799 F CA -0.270 57.689 58.000 -0.068 0.000 0.929 799 F CB 2.260 41.222 39.000 -0.064 0.000 1.254 799 F HN 0.220 nan 8.300 nan 0.000 0.455 800 T N 5.287 119.145 114.554 -1.160 0.000 3.071 800 T HA 0.366 4.717 4.350 0.001 0.000 0.311 800 T C -2.901 171.131 174.700 -1.114 0.000 1.042 800 T CA -1.109 60.520 62.100 -0.785 0.000 1.028 800 T CB 2.105 70.722 68.868 -0.418 0.000 1.068 800 T HN 0.265 nan 8.240 nan 0.000 0.451 801 P HA 0.175 nan 4.420 nan 0.000 0.268 801 P C -0.200 176.740 177.300 -0.601 0.000 1.204 801 P CA -0.305 62.471 63.100 -0.540 0.000 0.768 801 P CB 0.545 31.957 31.700 -0.480 0.000 0.842 802 K N 1.300 121.459 120.400 -0.402 0.000 2.177 802 K HA 0.388 4.709 4.320 0.001 0.000 0.238 802 K C 0.861 177.339 176.600 -0.203 0.000 1.015 802 K CA -0.576 55.546 56.287 -0.274 0.000 0.922 802 K CB 0.520 32.925 32.500 -0.158 0.000 1.127 802 K HN 0.242 nan 8.250 nan 0.000 0.469 803 S N 0.337 115.982 115.700 -0.093 0.000 2.327 803 S HA -0.024 4.447 4.470 0.001 0.000 0.213 803 S C 1.509 176.103 174.600 -0.010 0.000 1.032 803 S CA 0.718 58.914 58.200 -0.006 0.000 0.960 803 S CB -0.388 62.808 63.200 -0.006 0.000 0.900 803 S HN 0.834 nan 8.310 nan 0.000 0.469 804 G N 2.552 111.337 108.800 -0.026 0.000 3.455 804 G HA2 0.403 4.364 3.960 0.001 0.000 0.250 804 G HA3 0.403 4.364 3.960 0.001 0.000 0.250 804 G C -0.334 174.551 174.900 -0.024 0.000 1.071 804 G CA -0.231 44.854 45.100 -0.026 0.000 1.812 804 G HN 0.260 nan 8.290 nan 0.000 0.643 805 V N 0.938 120.838 119.914 -0.024 0.000 2.364 805 V HA 0.215 4.335 4.120 0.001 0.000 0.272 805 V C 0.312 176.382 176.094 -0.040 0.000 1.036 805 V CA -0.870 61.421 62.300 -0.014 0.000 0.880 805 V CB 1.220 33.048 31.823 0.009 0.000 0.991 805 V HN 0.346 nan 8.190 nan 0.000 0.460 806 K N 5.881 126.251 120.400 -0.049 0.000 2.312 806 K HA 0.530 4.851 4.320 0.001 0.000 0.287 806 K C -0.701 175.826 176.600 -0.122 0.000 1.062 806 K CA 0.014 56.222 56.287 -0.132 0.000 0.934 806 K CB 0.825 33.231 32.500 -0.156 0.000 1.027 806 K HN 0.569 nan 8.250 nan 0.000 0.478 807 I N 4.587 125.094 120.570 -0.105 0.000 2.495 807 I HA 0.126 4.296 4.170 0.001 0.000 0.277 807 I C 0.064 176.244 176.117 0.106 0.000 1.045 807 I CA -0.752 60.589 61.300 0.069 0.000 1.135 807 I CB 0.721 38.874 38.000 0.254 0.000 1.241 807 I HN 0.522 nan 8.210 nan 0.000 0.469 808 H N 4.643 123.834 119.070 0.201 0.000 2.790 808 H HA 0.115 4.672 4.556 0.001 0.000 0.358 808 H C 0.723 176.220 175.328 0.282 0.000 1.103 808 H CA 0.085 56.255 56.048 0.202 0.000 1.426 808 H CB 2.309 32.148 29.762 0.129 0.000 1.424 808 H HN 0.332 nan 8.280 nan 0.000 0.599 809 V N 1.509 121.637 119.914 0.357 0.000 3.523 809 V HA -0.026 4.095 4.120 0.001 0.000 0.255 809 V C 0.800 176.996 176.094 0.170 0.000 1.226 809 V CA 0.714 63.187 62.300 0.288 0.000 1.092 809 V CB 0.492 32.403 31.823 0.147 0.000 0.817 809 V HN 0.770 nan 8.190 nan 0.000 0.458 810 S N -1.300 114.499 115.700 0.164 0.000 2.570 810 S HA 0.462 4.932 4.470 0.001 0.000 0.286 810 S C -0.954 173.698 174.600 0.085 0.000 1.099 810 S CA -0.658 57.598 58.200 0.093 0.000 0.913 810 S CB 1.975 65.213 63.200 0.063 0.000 1.085 810 S HN 0.097 nan 8.310 nan 0.000 0.480 811 D N 2.290 122.714 120.400 0.040 0.000 2.662 811 D HA 0.195 4.835 4.640 0.001 0.000 0.228 811 D C -0.408 175.883 176.300 -0.015 0.000 1.093 811 D CA 0.478 54.480 54.000 0.003 0.000 1.075 811 D CB -0.220 40.581 40.800 0.000 0.000 1.122 811 D HN 0.318 nan 8.370 nan 0.000 0.475 812 Q N 1.426 121.214 119.800 -0.021 0.000 2.771 812 Q HA 0.159 4.500 4.340 0.001 0.000 0.247 812 Q C -0.362 175.582 176.000 -0.094 0.000 0.986 812 Q CA -0.348 55.445 55.803 -0.015 0.000 0.713 812 Q CB 1.068 29.835 28.738 0.048 0.000 1.241 812 Q HN 0.448 nan 8.270 nan 0.000 0.488 813 E N 0.349 120.451 120.200 -0.164 0.000 2.216 813 E HA 0.722 5.072 4.350 0.001 0.000 0.279 813 E C 0.295 176.854 176.600 -0.068 0.000 0.997 813 E CA -0.548 55.704 56.400 -0.248 0.000 0.817 813 E CB 1.270 30.821 29.700 -0.248 0.000 1.096 813 E HN 0.277 nan 8.360 nan 0.000 0.393 822 D N 0.753 121.157 120.400 0.007 0.000 2.431 822 D HA 0.086 4.727 4.640 0.001 0.000 0.235 822 D C 1.023 177.327 176.300 0.006 0.000 0.980 822 D CA 1.295 55.299 54.000 0.007 0.000 0.912 822 D CB 0.456 41.260 40.800 0.007 0.000 1.056 822 D HN 0.437 nan 8.370 nan 0.000 0.494 823 D N -0.670 119.733 120.400 0.005 0.000 2.469 823 D HA 0.034 4.675 4.640 0.001 0.000 0.213 823 D C 1.551 177.854 176.300 0.006 0.000 1.135 823 D CA 0.245 54.248 54.000 0.005 0.000 0.834 823 D CB 0.813 41.615 40.800 0.004 0.000 1.009 823 D HN 0.101 nan 8.370 nan 0.000 0.507 824 S N 0.205 115.908 115.700 0.006 0.000 2.502 824 S HA 0.007 4.478 4.470 0.001 0.000 0.228 824 S C 1.971 176.574 174.600 0.006 0.000 1.061 824 S CA 0.036 58.239 58.200 0.006 0.000 0.935 824 S CB 0.493 63.696 63.200 0.004 0.000 0.809 824 S HN -0.072 nan 8.310 nan 0.000 0.510 825 R N 1.325 121.829 120.500 0.007 0.000 2.092 825 R HA 0.208 4.548 4.340 0.001 0.000 0.231 825 R C 2.087 178.392 176.300 0.008 0.000 1.119 825 R CA 1.300 57.404 56.100 0.007 0.000 0.970 825 R CB -1.301 29.004 30.300 0.008 0.000 0.864 825 R HN 0.469 nan 8.270 nan 0.000 0.440 826 L N 0.752 121.980 121.223 0.008 0.000 2.027 826 L HA -0.053 4.288 4.340 0.001 0.000 0.206 826 L C 1.841 178.719 176.870 0.012 0.000 1.074 826 L CA 1.907 56.753 54.840 0.009 0.000 0.745 826 L CB -0.411 41.652 42.059 0.007 0.000 0.898 826 L HN 0.279 nan 8.230 nan 0.000 0.433 827 E N -0.672 119.535 120.200 0.011 0.000 2.077 827 E HA -0.247 4.103 4.350 0.001 0.000 0.193 827 E C 2.055 178.664 176.600 0.015 0.000 0.989 827 E CA 1.343 57.752 56.400 0.014 0.000 0.800 827 E CB -0.067 29.640 29.700 0.011 0.000 0.746 827 E HN 0.567 nan 8.360 nan 0.000 0.452 828 E N 0.585 120.792 120.200 0.012 0.000 2.070 828 E HA -0.224 4.127 4.350 0.001 0.000 0.197 828 E C 2.162 178.770 176.600 0.013 0.000 1.004 828 E CA 1.039 57.445 56.400 0.011 0.000 0.805 828 E CB -0.088 29.617 29.700 0.008 0.000 0.744 828 E HN 0.240 nan 8.360 nan 0.000 0.451 829 L N 0.770 122.000 121.223 0.012 0.000 2.012 829 L HA -0.234 4.107 4.340 0.001 0.000 0.210 829 L C 2.398 179.282 176.870 0.023 0.000 1.073 829 L CA 1.372 56.219 54.840 0.011 0.000 0.748 829 L CB -0.543 41.520 42.059 0.007 0.000 0.891 829 L HN 0.069 nan 8.230 nan 0.000 0.431 830 K N 0.099 120.519 120.400 0.033 0.000 2.218 830 K HA -0.188 4.133 4.320 0.001 0.000 0.205 830 K C 1.930 178.561 176.600 0.050 0.000 1.046 830 K CA 1.511 57.829 56.287 0.052 0.000 0.933 830 K CB -0.199 32.328 32.500 0.045 0.000 0.728 830 K HN 0.360 nan 8.250 nan 0.000 0.454 831 A N 0.090 122.931 122.820 0.034 0.000 2.220 831 A HA 0.042 4.362 4.320 0.001 0.000 0.211 831 A C 1.864 179.464 177.584 0.027 0.000 1.176 831 A CA 0.580 52.635 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 0.124 nan 8.150 nan 0.000 0.488 832 T N 0.271 114.839 114.554 0.022 0.000 2.866 832 T HA 0.176 4.526 4.350 0.001 0.000 0.250 832 T C 0.725 175.432 174.700 0.013 0.000 1.033 832 T CA 0.056 62.164 62.100 0.013 0.000 1.145 832 T CB -0.394 68.476 68.868 0.004 0.000 0.866 832 T HN 0.280 nan 8.240 nan 0.000 0.434 833 L N 3.522 124.752 121.223 0.012 0.000 2.737 833 L HA 0.044 4.385 4.340 0.001 0.000 0.275 833 L C -2.123 174.793 176.870 0.076 0.000 1.179 833 L CA -1.104 53.737 54.840 0.002 0.000 0.970 833 L CB -0.548 41.503 42.059 -0.013 0.000 1.268 833 L HN 0.093 nan 8.230 nan 0.000 0.485 834 P HA -0.064 nan 4.420 nan 0.000 0.267 834 P C -0.245 177.141 177.300 0.144 0.000 1.195 834 P CA 0.111 63.249 63.100 0.063 0.000 0.773 834 P CB 0.561 32.267 31.700 0.010 0.000 0.837 835 S N 2.662 118.412 115.700 0.084 0.000 2.523 835 S HA 0.218 4.688 4.470 0.001 0.000 0.275 835 S C -1.410 173.209 174.600 0.031 0.000 1.281 835 S CA -1.558 56.679 58.200 0.061 0.000 1.050 835 S CB -0.030 63.185 63.200 0.025 0.000 0.937 835 S HN 0.243 nan 8.310 nan 0.000 0.492 836 P HA -0.189 nan 4.420 nan 0.000 0.217 836 P C 0.653 177.943 177.300 -0.018 0.000 1.158 836 P CA 1.446 64.512 63.100 -0.056 0.000 0.887 836 P CB 0.020 31.616 31.700 -0.174 0.000 0.792 837 D N -0.991 119.396 120.400 -0.022 0.000 2.310 837 D HA -0.142 4.498 4.640 0.001 0.000 0.212 837 D C 1.554 177.856 176.300 0.003 0.000 0.965 837 D CA 0.749 54.744 54.000 -0.008 0.000 0.879 837 D CB -0.387 40.406 40.800 -0.012 0.000 0.921 837 D HN 0.328 nan 8.370 nan 0.000 0.510 838 K N 0.480 120.883 120.400 0.004 0.000 2.444 838 K HA 0.105 4.426 4.320 0.001 0.000 0.193 838 K C 0.203 176.802 176.600 -0.002 0.000 1.024 838 K CA 0.031 56.320 56.287 0.003 0.000 1.077 838 K CB 0.211 32.713 32.500 0.003 0.000 0.833 838 K HN 0.088 nan 8.250 nan 0.000 0.517 839 L N 2.256 123.484 121.223 0.008 0.000 2.502 839 L HA 0.349 4.689 4.340 0.001 0.000 0.249 839 L C -2.501 174.417 176.870 0.080 0.000 1.446 839 L CA -1.937 52.913 54.840 0.016 0.000 0.887 839 L CB 1.317 43.349 42.059 -0.045 0.000 1.126 839 L HN -0.110 nan 8.230 nan 0.000 0.509 840 P HA 0.035 nan 4.420 nan 0.000 0.262 840 P C 1.082 178.443 177.300 0.102 0.000 1.182 840 P CA 0.515 63.656 63.100 0.068 0.000 0.761 840 P CB 0.731 32.460 31.700 0.048 0.000 0.795 841 G N 2.572 111.417 108.800 0.075 0.000 2.402 841 G HA2 -0.294 3.667 3.960 0.001 0.000 0.300 841 G HA3 -0.294 3.667 3.960 0.001 0.000 0.300 841 G C -0.057 174.899 174.900 0.093 0.000 0.987 841 G CA -0.149 44.988 45.100 0.061 0.000 0.881 841 G HN 0.514 nan 8.290 nan 0.000 0.512 842 F N 0.976 120.925 119.950 -0.002 0.000 2.394 842 F HA 0.655 5.182 4.527 0.000 0.000 0.340 842 F C 0.509 176.289 175.800 -0.035 0.000 1.105 842 F CA -0.430 57.577 58.000 0.010 0.000 1.124 842 F CB 0.935 39.951 39.000 0.027 0.000 1.145 842 F HN 0.392 nan 8.300 nan 0.000 0.505 843 K N 5.380 125.330 120.400 -0.751 0.000 2.579 843 K HA 0.593 4.913 4.320 0.001 0.000 0.284 843 K C -1.897 174.223 176.600 -0.800 0.000 0.990 843 K CA -1.054 54.879 56.287 -0.590 0.000 0.880 843 K CB 2.055 34.279 32.500 -0.459 0.000 1.488 843 K HN 0.683 nan 8.250 nan 0.000 0.425 844 M N 1.155 120.354 119.600 -0.667 0.000 2.662 844 M HA 0.406 4.887 4.480 0.001 0.000 0.310 844 M C -1.506 174.385 176.300 -0.682 0.000 1.204 844 M CA -0.967 53.981 55.300 -0.587 0.000 0.891 844 M CB 1.937 34.252 32.600 -0.475 0.000 1.732 844 M HN 0.576 nan 8.290 nan 0.000 0.467 845 Y N 0.622 120.751 120.300 -0.285 0.000 2.842 845 Y HA 0.403 4.954 4.550 0.001 0.000 0.334 845 Y C -2.298 173.513 175.900 -0.149 0.000 1.019 845 Y CA -2.731 55.259 58.100 -0.183 0.000 1.258 845 Y CB -0.390 37.978 38.460 -0.154 0.000 1.106 845 Y HN 0.316 nan 8.280 nan 0.000 0.545 846 P HA 0.034 nan 4.420 nan 0.000 0.266 846 P C -0.326 177.014 177.300 0.066 0.000 1.193 846 P CA 0.467 63.561 63.100 -0.010 0.000 0.770 846 P CB 0.866 32.555 31.700 -0.018 0.000 0.836 847 I N 2.654 123.289 120.570 0.107 0.000 2.389 847 I HA 0.232 4.402 4.170 0.001 0.000 0.288 847 I C -0.073 176.246 176.117 0.336 0.000 0.999 847 I CA -0.705 60.718 61.300 0.205 0.000 1.129 847 I CB 1.434 39.535 38.000 0.167 0.000 1.288 847 I HN 0.114 nan 8.210 nan 0.000 0.444 848 D N 6.076 126.656 120.400 0.300 0.000 2.277 848 D HA 0.141 4.781 4.640 0.001 0.000 0.249 848 D C -0.306 176.221 176.300 0.378 0.000 1.134 848 D CA -0.193 53.987 54.000 0.299 0.000 0.863 848 D CB 1.303 42.210 40.800 0.178 0.000 1.143 848 D HN 0.205 nan 8.370 nan 0.000 0.458 849 F N 2.008 122.059 119.950 0.169 0.000 2.602 849 F HA 0.003 4.530 4.527 0.000 0.000 0.385 849 F C 0.418 176.250 175.800 0.054 0.000 1.063 849 F CA 0.298 58.282 58.000 -0.027 0.000 1.233 849 F CB 0.398 39.210 39.000 -0.314 0.000 1.067 849 F HN 0.209 nan 8.300 nan 0.000 0.564 850 E N 5.894 125.752 120.200 -0.569 0.000 2.402 850 E HA 0.099 4.450 4.350 0.001 0.000 0.244 850 E C 0.340 176.484 176.600 -0.760 0.000 0.945 850 E CA -0.414 55.653 56.400 -0.556 0.000 0.774 850 E CB 0.958 30.416 29.700 -0.403 0.000 1.296 850 E HN 0.677 nan 8.360 nan 0.000 0.414 851 K N 1.332 121.304 120.400 -0.714 0.000 2.280 851 K HA -0.115 4.205 4.320 0.001 0.000 0.202 851 K C 0.503 176.969 176.600 -0.222 0.000 1.047 851 K CA 1.040 57.068 56.287 -0.432 0.000 0.942 851 K CB 0.308 32.745 32.500 -0.105 0.000 0.739 851 K HN 0.249 nan 8.250 nan 0.000 0.457 852 D N 1.468 121.745 120.400 -0.205 0.000 2.183 852 D HA -0.100 4.540 4.640 0.001 0.000 0.205 852 D C 0.181 176.393 176.300 -0.146 0.000 0.962 852 D CA 0.757 54.678 54.000 -0.133 0.000 0.849 852 D CB -0.194 40.546 40.800 -0.100 0.000 0.978 852 D HN 0.200 nan 8.370 nan 0.000 0.488 853 D N 2.143 122.416 120.400 -0.211 0.000 2.398 853 D HA -0.047 4.593 4.640 0.001 0.000 0.250 853 D C 0.621 176.800 176.300 -0.203 0.000 1.287 853 D CA 0.015 53.891 54.000 -0.207 0.000 0.992 853 D CB 0.249 40.892 40.800 -0.262 0.000 1.071 853 D HN -0.066 nan 8.370 nan 0.000 0.514 854 D N 1.235 121.554 120.400 -0.136 0.000 2.354 854 D HA -0.159 4.481 4.640 0.001 0.000 0.216 854 D C 1.587 177.796 176.300 -0.152 0.000 0.970 854 D CA 0.706 54.639 54.000 -0.111 0.000 0.905 854 D CB 0.244 41.009 40.800 -0.058 0.000 0.903 854 D HN 0.454 nan 8.370 nan 0.000 0.508 855 S N -0.290 115.294 115.700 -0.193 0.000 2.603 855 S HA -0.011 4.459 4.470 0.001 0.000 0.220 855 S C 0.946 175.297 174.600 -0.415 0.000 0.967 855 S CA -0.403 57.647 58.200 -0.249 0.000 0.920 855 S CB 0.279 63.361 63.200 -0.197 0.000 0.773 855 S HN 0.000 nan 8.310 nan 0.000 0.529 856 N N 1.104 119.574 118.700 -0.383 0.000 2.366 856 N HA 0.393 5.133 4.740 0.001 0.000 0.277 856 N C -0.092 175.163 175.510 -0.424 0.000 1.275 856 N CA -0.325 52.479 53.050 -0.410 0.000 0.964 856 N CB -0.004 38.242 38.487 -0.402 0.000 1.167 856 N HN 0.248 nan 8.380 nan 0.000 0.568 857 F N -1.054 119.064 119.950 0.280 0.000 2.682 857 F HA 0.254 4.781 4.527 0.000 0.000 0.308 857 F C 1.540 177.589 175.800 0.415 0.000 1.093 857 F CA -0.213 57.953 58.000 0.276 0.000 1.244 857 F CB -0.207 38.911 39.000 0.196 0.000 1.052 857 F HN 0.382 nan 8.300 nan 0.000 0.573 858 H N -0.135 119.133 119.070 0.330 0.000 2.265 858 H HA -0.192 4.364 4.556 0.001 0.000 0.293 858 H C 2.281 177.857 175.328 0.413 0.000 1.089 858 H CA 1.954 58.218 56.048 0.361 0.000 1.244 858 H CB -0.246 29.428 29.762 -0.147 0.000 1.355 858 H HN 0.019 nan 8.280 nan 0.000 0.485 859 M N 0.321 120.130 119.600 0.349 0.000 2.319 859 M HA -0.102 4.379 4.480 0.001 0.000 0.265 859 M C 1.243 177.732 176.300 0.316 0.000 1.068 859 M CA 0.931 56.411 55.300 0.300 0.000 1.118 859 M CB -0.405 32.280 32.600 0.142 0.000 1.395 859 M HN 0.230 nan 8.290 nan 0.000 0.435 860 D N -0.234 120.365 120.400 0.332 0.000 2.123 860 D HA -0.187 4.453 4.640 0.001 0.000 0.196 860 D C 1.769 178.295 176.300 0.377 0.000 0.992 860 D CA 1.145 55.339 54.000 0.323 0.000 0.833 860 D CB -0.370 40.661 40.800 0.385 0.000 0.954 860 D HN 0.303 nan 8.370 nan 0.000 0.455 861 F N 1.442 121.605 119.950 0.354 0.000 2.084 861 F HA -0.167 4.361 4.527 0.001 0.000 0.296 861 F C 2.173 178.224 175.800 0.418 0.000 1.111 861 F CA 0.953 59.180 58.000 0.378 0.000 1.224 861 F CB -0.187 39.090 39.000 0.462 0.000 0.991 861 F HN -0.179 nan 8.300 nan 0.000 0.471 862 I N 0.275 121.144 120.570 0.498 0.000 2.113 862 I HA -0.303 3.868 4.170 0.001 0.000 0.242 862 I C 2.517 178.751 176.117 0.194 0.000 1.064 862 I CA 1.488 62.990 61.300 0.337 0.000 1.320 862 I CB -1.710 36.525 38.000 0.393 0.000 1.028 862 I HN 0.064 nan 8.210 nan 0.000 0.406 863 V N 1.226 121.257 119.914 0.194 0.000 2.343 863 V HA -0.265 3.856 4.120 0.001 0.000 0.247 863 V C 2.792 178.957 176.094 0.119 0.000 1.051 863 V CA 1.906 64.289 62.300 0.137 0.000 1.036 863 V CB -1.174 30.717 31.823 0.114 0.000 0.654 863 V HN 0.492 nan 8.190 nan 0.000 0.451 864 A N -0.088 122.814 122.820 0.138 0.000 1.873 864 A HA -0.030 4.290 4.320 0.001 0.000 0.215 864 A C 2.444 180.113 177.584 0.142 0.000 1.186 864 A CA 1.902 54.038 52.037 0.165 0.000 0.616 864 A CB -0.862 18.302 19.000 0.272 0.000 0.823 864 A HN 0.549 nan 8.150 nan 0.000 0.442 865 A N -0.347 122.542 122.820 0.114 0.000 1.883 865 A HA -0.155 4.165 4.320 0.001 0.000 0.217 865 A C 2.543 180.293 177.584 0.277 0.000 1.186 865 A CA 2.489 54.656 52.037 0.218 0.000 0.624 865 A CB -1.049 17.912 19.000 -0.066 0.000 0.822 865 A HN 0.733 nan 8.150 nan 0.000 0.444 866 S N 0.203 116.030 115.700 0.211 0.000 2.348 866 S HA -0.195 4.276 4.470 0.001 0.000 0.221 866 S C 1.861 176.498 174.600 0.062 0.000 1.033 866 S CA 1.649 59.958 58.200 0.182 0.000 1.010 866 S CB -0.617 62.683 63.200 0.166 0.000 0.891 866 S HN 0.594 nan 8.310 nan 0.000 0.442 867 N N 1.403 120.124 118.700 0.035 0.000 2.309 867 N HA 0.062 4.802 4.740 0.001 0.000 0.182 867 N C 1.705 177.167 175.510 -0.080 0.000 1.018 867 N CA 0.900 53.948 53.050 -0.004 0.000 0.876 867 N CB -0.556 37.941 38.487 0.017 0.000 0.972 867 N HN 0.438 nan 8.380 nan 0.000 0.434 868 L N 0.425 121.531 121.223 -0.195 0.000 2.044 868 L HA -0.041 4.299 4.340 0.001 0.000 0.205 868 L C 2.572 179.227 176.870 -0.358 0.000 1.075 868 L CA 0.872 55.434 54.840 -0.464 0.000 0.747 868 L CB -0.256 41.103 42.059 -1.168 0.000 0.903 868 L HN 0.096 nan 8.230 nan 0.000 0.435 869 R N 0.490 120.886 120.500 -0.172 0.000 2.096 869 R HA -0.174 4.167 4.340 0.001 0.000 0.235 869 R C 2.272 178.549 176.300 -0.037 0.000 1.127 869 R CA 1.448 57.481 56.100 -0.111 0.000 0.968 869 R CB -0.272 29.790 30.300 -0.396 0.000 0.861 869 R HN 0.314 nan 8.270 nan 0.000 0.440 870 A N 0.882 123.678 122.820 -0.040 0.000 1.902 870 A HA -0.224 4.097 4.320 0.001 0.000 0.217 870 A C 2.051 179.648 177.584 0.021 0.000 1.181 870 A CA 1.704 53.748 52.037 0.011 0.000 0.623 870 A CB -0.639 18.363 19.000 0.003 0.000 0.818 870 A HN 0.629 nan 8.150 nan 0.000 0.443 871 E N -0.249 119.928 120.200 -0.038 0.000 2.204 871 E HA -0.196 4.154 4.350 0.001 0.000 0.195 871 E C 1.610 178.138 176.600 -0.120 0.000 0.990 871 E CA 0.944 57.322 56.400 -0.036 0.000 0.821 871 E CB -0.099 29.569 29.700 -0.054 0.000 0.750 871 E HN 0.566 nan 8.360 nan 0.000 0.477 872 N N -0.110 118.457 118.700 -0.223 0.000 2.106 872 N HA -0.150 4.590 4.740 0.001 0.000 0.188 872 N C 0.704 175.958 175.510 -0.426 0.000 1.029 872 N CA 1.106 53.863 53.050 -0.488 0.000 0.848 872 N CB -0.225 37.984 38.487 -0.464 0.000 1.007 872 N HN 0.285 nan 8.380 nan 0.000 0.423 873 Y N 1.411 121.632 120.300 -0.132 0.000 2.537 873 Y HA 0.128 4.678 4.550 0.001 0.000 0.303 873 Y C -0.085 175.810 175.900 -0.008 0.000 1.176 873 Y CA -0.460 57.602 58.100 -0.064 0.000 1.273 873 Y CB -0.343 38.079 38.460 -0.064 0.000 1.110 873 Y HN -0.054 nan 8.280 nan 0.000 0.518 874 D N 1.122 121.592 120.400 0.116 0.000 2.697 874 D HA -0.223 4.418 4.640 0.001 0.000 0.235 874 D C -0.383 175.962 176.300 0.076 0.000 1.167 874 D CA 0.838 54.891 54.000 0.089 0.000 0.656 874 D CB -0.958 39.872 40.800 0.051 0.000 1.025 874 D HN 0.385 nan 8.370 nan 0.000 0.419 875 I N 0.516 121.131 120.570 0.075 0.000 2.404 875 I HA 0.086 4.256 4.170 0.001 0.000 0.293 875 I C 0.762 176.897 176.117 0.030 0.000 0.992 875 I CA -0.656 60.674 61.300 0.050 0.000 1.149 875 I CB 1.768 39.795 38.000 0.045 0.000 1.315 875 I HN -0.200 nan 8.210 nan 0.000 0.446 876 S N 7.144 122.856 115.700 0.020 0.000 2.525 876 S HA 0.138 4.609 4.470 0.001 0.000 0.285 876 S C -2.151 172.458 174.600 0.015 0.000 1.283 876 S CA -0.784 57.426 58.200 0.016 0.000 1.072 876 S CB -0.035 63.172 63.200 0.012 0.000 0.867 876 S HN 0.368 nan 8.310 nan 0.000 0.492 877 P HA 0.376 nan 4.420 nan 0.000 0.272 877 P C -1.205 176.109 177.300 0.023 0.000 1.240 877 P CA -0.442 62.669 63.100 0.019 0.000 0.791 877 P CB 0.479 32.191 31.700 0.019 0.000 0.978 878 A N 1.159 123.997 122.820 0.030 0.000 2.356 878 A HA 0.476 4.796 4.320 0.001 0.000 0.310 878 A C -0.218 177.389 177.584 0.038 0.000 1.075 878 A CA -0.609 51.449 52.037 0.036 0.000 0.746 878 A CB 0.628 19.651 19.000 0.039 0.000 1.221 878 A HN 0.630 nan 8.150 nan 0.000 0.443 879 D N 1.822 122.246 120.400 0.040 0.000 2.371 879 D HA 0.005 4.645 4.640 0.001 0.000 0.242 879 D C 1.056 177.351 176.300 -0.007 0.000 1.218 879 D CA -0.438 53.576 54.000 0.023 0.000 0.945 879 D CB 0.614 41.438 40.800 0.042 0.000 1.137 879 D HN 0.624 nan 8.370 nan 0.000 0.464 880 R N -0.269 120.176 120.500 -0.093 0.000 2.140 880 R HA -0.247 4.093 4.340 0.001 0.000 0.250 880 R C 2.166 178.382 176.300 -0.140 0.000 1.150 880 R CA 1.772 57.781 56.100 -0.153 0.000 0.966 880 R CB -0.264 29.859 30.300 -0.296 0.000 0.869 880 R HN 0.550 nan 8.270 nan 0.000 0.445 881 H N 0.123 119.223 119.070 0.051 0.000 2.326 881 H HA -0.040 4.516 4.556 0.001 0.000 0.301 881 H C 1.985 177.338 175.328 0.042 0.000 1.081 881 H CA 1.488 57.561 56.048 0.041 0.000 1.334 881 H CB -0.114 29.667 29.762 0.031 0.000 1.385 881 H HN 0.288 nan 8.280 nan 0.000 0.504 882 K N 0.632 121.124 120.400 0.153 0.000 2.097 882 K HA -0.046 4.274 4.320 0.001 0.000 0.205 882 K C 2.437 179.085 176.600 0.080 0.000 1.050 882 K CA 1.049 57.395 56.287 0.098 0.000 0.938 882 K CB 0.044 32.588 32.500 0.074 0.000 0.718 882 K HN 0.049 nan 8.250 nan 0.000 0.442 883 S N 1.508 117.253 115.700 0.074 0.000 2.356 883 S HA -0.167 4.303 4.470 0.001 0.000 0.223 883 S C 1.939 176.594 174.600 0.092 0.000 1.032 883 S CA 1.347 59.593 58.200 0.078 0.000 1.005 883 S CB -0.117 63.130 63.200 0.079 0.000 0.867 883 S HN 0.312 nan 8.310 nan 0.000 0.449 884 K N 0.888 121.345 120.400 0.096 0.000 2.211 884 K HA 0.033 4.354 4.320 0.001 0.000 0.203 884 K C 1.858 178.513 176.600 0.092 0.000 1.050 884 K CA 0.726 57.075 56.287 0.104 0.000 0.945 884 K CB -0.151 32.409 32.500 0.099 0.000 0.732 884 K HN 0.298 nan 8.250 nan 0.000 0.451 885 L N 0.417 121.693 121.223 0.088 0.000 2.072 885 L HA -0.069 4.271 4.340 0.001 0.000 0.205 885 L C 2.054 178.960 176.870 0.060 0.000 1.079 885 L CA 0.883 55.766 54.840 0.071 0.000 0.752 885 L CB -0.207 41.893 42.059 0.068 0.000 0.906 885 L HN 0.120 nan 8.230 nan 0.000 0.436 886 I N 0.124 120.730 120.570 0.060 0.000 3.428 886 I HA -0.038 4.133 4.170 0.001 0.000 0.286 886 I C 1.617 177.768 176.117 0.057 0.000 1.287 886 I CA 0.086 61.415 61.300 0.048 0.000 1.396 886 I CB -0.183 37.840 38.000 0.038 0.000 1.062 886 I HN 0.103 nan 8.210 nan 0.000 0.471 887 A N 1.007 123.871 122.820 0.074 0.000 2.929 887 A HA 0.395 4.716 4.320 0.001 0.000 0.279 887 A C 1.827 179.461 177.584 0.084 0.000 1.418 887 A CA 0.201 52.291 52.037 0.089 0.000 1.035 887 A CB -1.074 17.998 19.000 0.120 0.000 1.047 887 A HN 0.410 nan 8.150 nan 0.000 0.609 888 G N -0.652 108.188 108.800 0.066 0.000 2.679 888 G HA2 0.292 4.252 3.960 0.001 0.000 0.212 888 G HA3 0.292 4.252 3.960 0.001 0.000 0.212 888 G C 0.869 175.805 174.900 0.060 0.000 1.137 888 G CA 0.983 46.118 45.100 0.060 0.000 0.787 888 G HN 0.865 nan 8.290 nan 0.000 0.534 889 K N 0.000 120.438 120.400 0.063 0.000 2.780 889 K HA 0.000 4.320 4.320 0.001 0.000 0.191 889 K CA 0.000 56.323 56.287 0.059 0.000 0.838 889 K CB 0.000 32.535 32.500 0.059 0.000 1.064 889 K HN 0.000 nan 8.250 nan 0.000 0.543