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 1hy7_1_B DATA FIRST_RESID 583 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YXXLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 583 F HA 0.000 nan 4.527 nan 0.000 0.279 583 F C 0.000 175.820 175.800 0.034 0.000 0.967 583 F CA 0.000 58.028 58.000 0.046 0.000 1.383 583 F CB 0.000 39.034 39.000 0.057 0.000 1.145 584 R N 0.565 121.224 120.500 0.266 0.000 2.888 584 R HA 0.851 5.191 4.340 0.001 0.000 0.264 584 R C -1.012 175.431 176.300 0.238 0.000 1.045 584 R CA -0.741 55.468 56.100 0.182 0.000 0.962 584 R CB 2.520 32.899 30.300 0.132 0.000 1.210 584 R HN 0.951 nan 8.270 nan 0.000 0.479 585 T N -1.856 112.786 114.554 0.146 0.000 2.910 585 T HA 0.577 4.928 4.350 0.001 0.000 0.287 585 T C -0.239 174.398 174.700 -0.105 0.000 1.050 585 T CA -0.702 61.436 62.100 0.062 0.000 1.011 585 T CB 0.757 69.697 68.868 0.119 0.000 1.195 585 T HN 0.203 nan 8.240 nan 0.000 0.540 586 F N 1.248 121.157 119.950 -0.069 0.000 2.380 586 F HA 0.460 4.987 4.527 0.001 0.000 0.325 586 F C -2.004 173.693 175.800 -0.172 0.000 1.136 586 F CA -2.204 55.659 58.000 -0.228 0.000 1.171 586 F CB 0.162 39.026 39.000 -0.228 0.000 1.230 586 F HN 0.327 nan 8.300 nan 0.000 0.554 587 P HA 0.126 nan 4.420 nan 0.000 0.263 587 P C 0.437 177.726 177.300 -0.018 0.000 1.195 587 P CA 1.000 64.083 63.100 -0.028 0.000 0.762 587 P CB 0.318 31.986 31.700 -0.053 0.000 0.799 588 G N 3.757 112.545 108.800 -0.021 0.000 2.159 588 G HA2 -0.316 3.644 3.960 0.001 0.000 0.256 588 G HA3 -0.316 3.644 3.960 0.001 0.000 0.256 588 G C 0.469 175.352 174.900 -0.028 0.000 0.977 588 G CA -0.108 44.974 45.100 -0.029 0.000 0.652 588 G HN 0.620 nan 8.290 nan 0.000 0.531 589 I N 0.092 120.660 120.570 -0.003 0.000 5.026 589 I HA -0.173 3.998 4.170 0.001 0.000 0.126 589 I C -1.280 174.813 176.117 -0.041 0.000 1.267 589 I CA 0.516 61.818 61.300 0.003 0.000 2.647 589 I CB -1.244 36.751 38.000 -0.008 0.000 2.149 589 I HN 0.267 nan 8.210 nan 0.000 0.322 590 P HA 0.214 nan 4.420 nan 0.000 0.268 590 P C -0.447 176.747 177.300 -0.177 0.000 1.204 590 P CA 0.176 63.182 63.100 -0.157 0.000 0.768 590 P CB 1.012 32.567 31.700 -0.241 0.000 0.842 591 K N 1.461 121.740 120.400 -0.202 0.000 2.556 591 K HA 0.409 4.729 4.320 0.001 0.000 0.274 591 K C -1.235 175.303 176.600 -0.103 0.000 0.966 591 K CA -1.065 55.140 56.287 -0.137 0.000 0.865 591 K CB 0.806 33.211 32.500 -0.159 0.000 1.444 591 K HN 0.170 nan 8.250 nan 0.000 0.433 592 W N 1.938 123.374 121.300 0.226 0.000 2.181 592 W HA 0.245 4.906 4.660 0.001 0.000 0.335 592 W C 1.306 177.916 176.519 0.152 0.000 1.310 592 W CA -0.395 57.038 57.345 0.147 0.000 1.226 592 W CB 0.552 30.062 29.460 0.084 0.000 1.155 592 W HN 0.564 nan 8.180 nan 0.000 0.565 593 R N 1.385 122.075 120.500 0.317 0.000 2.210 593 R HA -0.008 4.332 4.340 0.001 0.000 0.203 593 R C 0.546 176.954 176.300 0.181 0.000 1.010 593 R CA 0.521 56.739 56.100 0.197 0.000 1.008 593 R CB -0.097 30.278 30.300 0.124 0.000 0.923 593 R HN 0.422 nan 8.270 nan 0.000 0.469 594 K N 0.436 120.952 120.400 0.192 0.000 2.106 594 K HA 0.235 4.555 4.320 0.001 0.000 0.246 594 K C 0.466 177.088 176.600 0.037 0.000 0.987 594 K CA -0.281 56.063 56.287 0.096 0.000 0.904 594 K CB 1.410 33.948 32.500 0.063 0.000 1.071 594 K HN -0.186 nan 8.250 nan 0.000 0.453 595 T N -3.296 111.254 114.554 -0.006 0.000 3.037 595 T HA -0.024 4.327 4.350 0.001 0.000 0.251 595 T C 0.451 175.050 174.700 -0.168 0.000 1.079 595 T CA 0.247 62.300 62.100 -0.077 0.000 1.067 595 T CB -0.247 68.608 68.868 -0.022 0.000 0.948 595 T HN 0.671 nan 8.240 nan 0.000 0.496 596 H N 0.551 119.486 119.070 -0.225 0.000 2.481 596 H HA 0.628 5.185 4.556 0.001 0.000 0.333 596 H C -1.247 173.895 175.328 -0.310 0.000 1.066 596 H CA -0.763 55.122 56.048 -0.271 0.000 1.209 596 H CB 0.939 30.608 29.762 -0.155 0.000 1.445 596 H HN 0.188 nan 8.280 nan 0.000 0.488 597 L N 3.536 124.255 121.223 -0.840 0.000 2.333 597 L HA 0.356 4.696 4.340 0.001 0.000 0.269 597 L C 0.347 176.946 176.870 -0.451 0.000 1.010 597 L CA -0.926 53.535 54.840 -0.632 0.000 0.818 597 L CB 2.296 43.929 42.059 -0.709 0.000 1.306 597 L HN 0.644 nan 8.230 nan 0.000 0.430 598 T N -1.749 112.664 114.554 -0.235 0.000 2.925 598 T HA 0.663 5.014 4.350 0.001 0.000 0.285 598 T C -0.752 173.974 174.700 0.043 0.000 1.021 598 T CA -0.614 61.434 62.100 -0.086 0.000 1.042 598 T CB 1.605 70.415 68.868 -0.096 0.000 1.037 598 T HN 0.511 nan 8.240 nan 0.000 0.481 599 Y N -0.478 119.771 120.300 -0.085 0.000 2.605 599 Y HA 0.854 5.404 4.550 0.001 0.000 0.343 599 Y C -0.532 175.297 175.900 -0.118 0.000 1.036 599 Y CA -1.630 56.414 58.100 -0.093 0.000 1.065 599 Y CB 1.864 40.258 38.460 -0.109 0.000 1.288 599 Y HN 0.951 nan 8.280 nan 0.000 0.481 600 R N 2.450 122.929 120.500 -0.035 0.000 2.515 600 R HA 0.535 4.876 4.340 0.001 0.000 0.278 600 R C -2.235 174.040 176.300 -0.041 0.000 1.107 600 R CA -0.628 55.372 56.100 -0.166 0.000 0.945 600 R CB 1.534 31.758 30.300 -0.127 0.000 1.219 600 R HN 0.943 nan 8.270 nan 0.000 0.434 601 I N 5.508 126.029 120.570 -0.082 0.000 2.291 601 I HA 0.119 4.290 4.170 0.001 0.000 0.292 601 I C 1.042 177.086 176.117 -0.121 0.000 1.064 601 I CA -0.392 60.836 61.300 -0.120 0.000 1.269 601 I CB 1.747 39.644 38.000 -0.171 0.000 1.418 601 I HN 0.515 nan 8.210 nan 0.000 0.485 602 V N 5.670 125.533 119.914 -0.086 0.000 2.649 602 V HA -0.063 4.057 4.120 0.001 0.000 0.248 602 V C 0.485 176.586 176.094 0.011 0.000 1.054 602 V CA 1.215 63.507 62.300 -0.012 0.000 1.073 602 V CB -0.912 30.919 31.823 0.014 0.000 0.699 602 V HN 0.992 nan 8.190 nan 0.000 0.463 603 N N -2.018 116.645 118.700 -0.063 0.000 3.039 603 N HA 0.337 5.077 4.740 0.001 0.000 0.257 603 N C -1.565 173.857 175.510 -0.147 0.000 1.497 603 N CA -0.864 52.209 53.050 0.038 0.000 0.861 603 N CB 1.288 39.848 38.487 0.122 0.000 1.479 603 N HN -0.015 nan 8.380 nan 0.000 0.547 604 Y N -1.340 119.036 120.300 0.127 0.000 2.492 604 Y HA 0.518 5.068 4.550 0.001 0.000 0.346 604 Y C 0.349 176.069 175.900 -0.301 0.000 0.997 604 Y CA -0.813 57.263 58.100 -0.040 0.000 1.025 604 Y CB 2.491 40.930 38.460 -0.035 0.000 1.263 604 Y HN 0.666 nan 8.280 nan 0.000 0.454 605 T N 3.103 117.234 114.554 -0.704 0.000 2.913 605 T HA 0.191 4.541 4.350 0.001 0.000 0.297 605 T C -1.843 172.713 174.700 -0.240 0.000 1.029 605 T CA -1.592 60.099 62.100 -0.681 0.000 1.104 605 T CB 0.783 68.965 68.868 -1.143 0.000 0.964 605 T HN 0.437 nan 8.240 nan 0.000 0.532 606 P HA 0.060 nan 4.420 nan 0.000 0.230 606 P C 0.609 177.878 177.300 -0.051 0.000 1.158 606 P CA 0.450 63.515 63.100 -0.059 0.000 0.769 606 P CB 0.178 31.861 31.700 -0.028 0.000 0.807 607 D N -0.975 119.389 120.400 -0.058 0.000 2.269 607 D HA 0.037 4.678 4.640 0.001 0.000 0.208 607 D C 0.769 177.069 176.300 0.001 0.000 0.963 607 D CA 0.923 54.919 54.000 -0.007 0.000 0.864 607 D CB 0.180 41.015 40.800 0.058 0.000 0.936 607 D HN 0.227 nan 8.370 nan 0.000 0.505 608 L N -0.284 120.928 121.223 -0.019 0.000 2.415 608 L HA 0.382 4.722 4.340 0.001 0.000 0.256 608 L C -2.472 174.391 176.870 -0.012 0.000 1.010 608 L CA -2.173 52.668 54.840 0.002 0.000 0.826 608 L CB 2.460 44.536 42.059 0.028 0.000 1.405 608 L HN -0.331 nan 8.230 nan 0.000 0.410 609 P HA 0.132 nan 4.420 nan 0.000 0.269 609 P C 0.006 177.290 177.300 -0.027 0.000 1.215 609 P CA -0.376 62.706 63.100 -0.029 0.000 0.780 609 P CB 0.610 32.296 31.700 -0.022 0.000 0.898 610 K N 1.648 121.981 120.400 -0.111 0.000 2.074 610 K HA -0.211 4.110 4.320 0.001 0.000 0.209 610 K C 1.401 177.990 176.600 -0.019 0.000 1.048 610 K CA 2.122 58.286 56.287 -0.204 0.000 0.926 610 K CB -0.551 31.608 32.500 -0.570 0.000 0.713 610 K HN 0.659 nan 8.250 nan 0.000 0.444 611 D N 0.886 121.271 120.400 -0.024 0.000 2.178 611 D HA -0.152 4.489 4.640 0.001 0.000 0.201 611 D C 1.697 178.028 176.300 0.052 0.000 0.980 611 D CA 1.521 55.535 54.000 0.023 0.000 0.842 611 D CB -0.216 40.587 40.800 0.005 0.000 0.948 611 D HN 0.137 nan 8.370 nan 0.000 0.472 612 A N 0.607 123.453 122.820 0.045 0.000 1.929 612 A HA 0.016 4.336 4.320 0.001 0.000 0.216 612 A C 2.590 180.219 177.584 0.076 0.000 1.176 612 A CA 1.238 53.305 52.037 0.049 0.000 0.628 612 A CB -0.685 18.339 19.000 0.040 0.000 0.816 612 A HN 0.182 nan 8.150 nan 0.000 0.444 613 V N 0.753 120.739 119.914 0.119 0.000 2.295 613 V HA -0.251 3.870 4.120 0.001 0.000 0.246 613 V C 2.181 178.355 176.094 0.133 0.000 1.049 613 V CA 2.371 64.760 62.300 0.149 0.000 1.024 613 V CB -0.796 31.202 31.823 0.291 0.000 0.648 613 V HN 0.495 nan 8.190 nan 0.000 0.447 614 D N -0.033 120.485 120.400 0.197 0.000 2.117 614 D HA -0.125 4.516 4.640 0.001 0.000 0.197 614 D C 2.450 178.807 176.300 0.095 0.000 0.987 614 D CA 1.679 55.781 54.000 0.170 0.000 0.829 614 D CB -0.326 40.591 40.800 0.195 0.000 0.961 614 D HN 0.358 nan 8.370 nan 0.000 0.460 615 S N 0.303 116.045 115.700 0.070 0.000 2.368 615 S HA -0.125 4.345 4.470 0.001 0.000 0.225 615 S C 2.087 176.695 174.600 0.013 0.000 1.030 615 S CA 1.102 59.321 58.200 0.031 0.000 0.999 615 S CB -0.226 62.982 63.200 0.014 0.000 0.844 615 S HN 0.374 nan 8.310 nan 0.000 0.459 616 A N 1.065 123.903 122.820 0.030 0.000 1.902 616 A HA -0.047 4.274 4.320 0.001 0.000 0.217 616 A C 2.341 179.962 177.584 0.062 0.000 1.181 616 A CA 1.488 53.566 52.037 0.070 0.000 0.623 616 A CB -0.913 18.135 19.000 0.081 0.000 0.818 616 A HN 0.337 nan 8.150 nan 0.000 0.443 617 V N 0.083 119.977 119.914 -0.032 0.000 2.295 617 V HA -0.293 3.828 4.120 0.001 0.000 0.246 617 V C 2.430 178.428 176.094 -0.160 0.000 1.049 617 V CA 2.383 64.606 62.300 -0.129 0.000 1.024 617 V CB -0.908 30.820 31.823 -0.158 0.000 0.648 617 V HN 0.654 nan 8.190 nan 0.000 0.447 618 E N -0.037 120.111 120.200 -0.087 0.000 2.070 618 E HA -0.287 4.063 4.350 0.001 0.000 0.197 618 E C 2.301 178.875 176.600 -0.043 0.000 1.004 618 E CA 1.619 57.975 56.400 -0.074 0.000 0.805 618 E CB -0.210 29.502 29.700 0.021 0.000 0.744 618 E HN 0.561 nan 8.360 nan 0.000 0.451 619 K N 0.220 120.621 120.400 0.002 0.000 2.097 619 K HA -0.118 4.203 4.320 0.001 0.000 0.206 619 K C 2.146 178.879 176.600 0.221 0.000 1.049 619 K CA 1.055 57.361 56.287 0.031 0.000 0.933 619 K CB -0.106 32.291 32.500 -0.173 0.000 0.717 619 K HN 0.074 nan 8.250 nan 0.000 0.442 620 A N 1.248 124.211 122.820 0.238 0.000 1.930 620 A HA -0.101 4.219 4.320 0.001 0.000 0.217 620 A C 2.091 179.688 177.584 0.023 0.000 1.175 620 A CA 1.120 53.234 52.037 0.128 0.000 0.627 620 A CB -0.526 18.472 19.000 -0.003 0.000 0.815 620 A HN 0.139 nan 8.150 nan 0.000 0.443 621 L N -0.635 120.503 121.223 -0.142 0.000 2.046 621 L HA -0.181 4.159 4.340 0.001 0.000 0.208 621 L C 2.597 179.457 176.870 -0.017 0.000 1.077 621 L CA 1.874 56.519 54.840 -0.325 0.000 0.747 621 L CB -0.393 41.233 42.059 -0.721 0.000 0.896 621 L HN 0.444 nan 8.230 nan 0.000 0.432 622 K N 0.159 120.576 120.400 0.029 0.000 2.152 622 K HA -0.163 4.157 4.320 0.001 0.000 0.206 622 K C 2.009 178.664 176.600 0.091 0.000 1.048 622 K CA 1.150 57.493 56.287 0.094 0.000 0.933 622 K CB 0.002 32.541 32.500 0.065 0.000 0.721 622 K HN 0.057 nan 8.250 nan 0.000 0.447 623 V N 0.219 120.154 119.914 0.036 0.000 2.324 623 V HA -0.271 3.849 4.120 0.001 0.000 0.250 623 V C 1.674 177.661 176.094 -0.177 0.000 1.060 623 V CA 2.157 64.394 62.300 -0.105 0.000 1.042 623 V CB -0.498 31.159 31.823 -0.278 0.000 0.650 623 V HN 0.486 nan 8.190 nan 0.000 0.450 624 W N -0.433 120.942 121.300 0.124 0.000 2.539 624 W HA 0.042 4.703 4.660 0.001 0.000 0.281 624 W C 2.463 179.072 176.519 0.151 0.000 1.220 624 W CA 0.353 57.779 57.345 0.134 0.000 1.332 624 W CB -0.157 29.388 29.460 0.142 0.000 1.095 624 W HN 0.162 nan 8.180 nan 0.000 0.571 625 E N 0.904 121.346 120.200 0.403 0.000 2.118 625 E HA -0.245 4.105 4.350 0.001 0.000 0.195 625 E C 1.631 178.330 176.600 0.164 0.000 0.992 625 E CA 1.459 58.020 56.400 0.268 0.000 0.804 625 E CB -0.260 29.594 29.700 0.257 0.000 0.741 625 E HN 0.450 nan 8.360 nan 0.000 0.458 626 E N 0.081 120.361 120.200 0.134 0.000 2.265 626 E HA -0.136 4.215 4.350 0.001 0.000 0.196 626 E C 1.607 178.253 176.600 0.077 0.000 0.996 626 E CA 1.207 57.657 56.400 0.082 0.000 0.832 626 E CB 0.255 29.984 29.700 0.049 0.000 0.756 626 E HN 0.209 nan 8.360 nan 0.000 0.491 627 V N -2.526 117.454 119.914 0.111 0.000 3.253 627 V HA 0.255 4.376 4.120 0.001 0.000 0.320 627 V C 0.181 176.357 176.094 0.137 0.000 1.442 627 V CA 0.098 62.461 62.300 0.106 0.000 1.097 627 V CB 0.159 32.040 31.823 0.095 0.000 1.008 627 V HN 0.097 nan 8.190 nan 0.000 0.463 628 T N -3.661 110.976 114.554 0.139 0.000 2.778 628 T HA 0.630 4.980 4.350 0.001 0.000 0.293 628 T C -2.901 171.844 174.700 0.074 0.000 1.144 628 T CA -1.153 61.024 62.100 0.128 0.000 1.010 628 T CB 1.588 70.542 68.868 0.142 0.000 1.325 628 T HN -0.029 nan 8.240 nan 0.000 0.515 629 P HA 0.328 nan 4.420 nan 0.000 0.249 629 P C -0.034 177.233 177.300 -0.055 0.000 1.229 629 P CA -0.123 62.987 63.100 0.017 0.000 0.788 629 P CB -0.111 31.611 31.700 0.037 0.000 1.072 630 L N 0.281 121.426 121.223 -0.129 0.000 2.416 630 L HA 0.266 4.606 4.340 0.001 0.000 0.272 630 L C 0.885 177.552 176.870 -0.338 0.000 1.161 630 L CA 0.172 54.810 54.840 -0.336 0.000 0.845 630 L CB 0.269 42.014 42.059 -0.524 0.000 1.119 630 L HN 0.015 nan 8.230 nan 0.000 0.464 631 T N -1.050 113.240 114.554 -0.441 0.000 2.916 631 T HA 0.720 5.071 4.350 0.001 0.000 0.292 631 T C -0.721 173.558 174.700 -0.701 0.000 1.055 631 T CA -0.718 61.210 62.100 -0.287 0.000 1.009 631 T CB 1.627 70.545 68.868 0.083 0.000 1.118 631 T HN 0.165 nan 8.240 nan 0.000 0.497 632 F N 1.023 120.912 119.950 -0.101 0.000 2.551 632 F HA 0.716 5.243 4.527 0.001 0.000 0.316 632 F C 0.530 176.341 175.800 0.017 0.000 1.089 632 F CA -0.715 57.185 58.000 -0.166 0.000 0.915 632 F CB 2.565 41.533 39.000 -0.053 0.000 1.186 632 F HN 0.905 nan 8.300 nan 0.000 0.456 633 S N 1.561 117.340 115.700 0.132 0.000 2.548 633 S HA 0.682 5.152 4.470 0.001 0.000 0.286 633 S C -0.988 173.541 174.600 -0.119 0.000 1.098 633 S CA -1.103 57.192 58.200 0.159 0.000 0.930 633 S CB 2.163 65.509 63.200 0.242 0.000 1.070 633 S HN 0.748 nan 8.310 nan 0.000 0.480 634 R N 1.474 121.764 120.500 -0.350 0.000 2.357 634 R HA 0.598 4.939 4.340 0.001 0.000 0.296 634 R C -1.036 174.936 176.300 -0.545 0.000 1.052 634 R CA -0.502 55.064 56.100 -0.889 0.000 0.988 634 R CB 0.390 30.184 30.300 -0.843 0.000 1.025 634 R HN 0.754 nan 8.270 nan 0.000 0.469 635 L N 4.246 125.114 121.223 -0.591 0.000 2.334 635 L HA 0.349 4.690 4.340 0.001 0.000 0.273 635 L C -0.402 176.173 176.870 -0.491 0.000 1.013 635 L CA -0.628 54.012 54.840 -0.333 0.000 0.816 635 L CB 1.670 43.624 42.059 -0.175 0.000 1.278 635 L HN 0.818 nan 8.230 nan 0.000 0.431 636 Y N -0.431 119.835 120.300 -0.057 0.000 2.453 636 Y HA 0.173 4.724 4.550 0.001 0.000 0.247 636 Y C 0.417 176.315 175.900 -0.003 0.000 1.124 636 Y CA -0.521 57.566 58.100 -0.022 0.000 1.243 636 Y CB 0.756 39.210 38.460 -0.010 0.000 1.213 636 Y HN 0.552 nan 8.280 nan 0.000 0.523 637 E N -1.345 118.917 120.200 0.104 0.000 2.430 637 E HA 0.580 4.930 4.350 0.001 0.000 0.279 637 E C 0.056 176.676 176.600 0.033 0.000 1.003 637 E CA -0.796 55.644 56.400 0.067 0.000 0.801 637 E CB 1.898 31.642 29.700 0.073 0.000 1.313 637 E HN 0.082 nan 8.360 nan 0.000 0.459 638 G N 0.917 109.733 108.800 0.027 0.000 2.741 638 G HA2 -0.164 3.796 3.960 0.001 0.000 0.222 638 G HA3 -0.164 3.796 3.960 0.001 0.000 0.222 638 G C -0.947 173.958 174.900 0.008 0.000 1.364 638 G CA -0.268 44.842 45.100 0.017 0.000 0.866 638 G HN 0.559 nan 8.290 nan 0.000 0.555 639 E N 0.350 120.554 120.200 0.007 0.000 2.174 639 E HA 0.614 4.964 4.350 0.001 0.000 0.282 639 E C 0.669 177.268 176.600 -0.003 0.000 0.992 639 E CA 0.283 56.687 56.400 0.007 0.000 0.803 639 E CB 1.441 31.148 29.700 0.013 0.000 1.090 639 E HN 1.098 nan 8.360 nan 0.000 0.396 640 A N 2.869 125.684 122.820 -0.009 0.000 2.281 640 A HA 0.295 4.616 4.320 0.001 0.000 0.329 640 A C 0.744 178.325 177.584 -0.004 0.000 1.122 640 A CA -0.586 51.435 52.037 -0.026 0.000 0.850 640 A CB 0.647 19.617 19.000 -0.048 0.000 1.207 640 A HN 0.502 nan 8.150 nan 0.000 0.495 641 D N 0.167 120.537 120.400 -0.050 0.000 2.104 641 D HA -0.099 4.542 4.640 0.001 0.000 0.194 641 D C 0.239 176.565 176.300 0.043 0.000 0.994 641 D CA 1.754 55.719 54.000 -0.057 0.000 0.830 641 D CB -0.023 40.522 40.800 -0.426 0.000 0.959 641 D HN 0.502 nan 8.370 nan 0.000 0.452 642 I N 1.936 122.518 120.570 0.019 0.000 2.371 642 I HA 0.099 4.269 4.170 0.001 0.000 0.282 642 I C -0.127 176.050 176.117 0.100 0.000 1.031 642 I CA -0.367 60.988 61.300 0.091 0.000 1.180 642 I CB 1.055 39.095 38.000 0.066 0.000 1.336 642 I HN -0.270 nan 8.210 nan 0.000 0.467 643 M N 7.082 126.744 119.600 0.104 0.000 2.120 643 M HA 0.444 4.924 4.480 0.001 0.000 0.354 643 M C -0.346 176.040 176.300 0.144 0.000 1.287 643 M CA -0.147 55.214 55.300 0.102 0.000 1.103 643 M CB 1.022 33.681 32.600 0.098 0.000 1.623 643 M HN 0.393 nan 8.290 nan 0.000 0.471 644 I N 3.112 123.746 120.570 0.106 0.000 2.354 644 I HA 0.407 4.577 4.170 0.001 0.000 0.292 644 I C 0.073 176.197 176.117 0.012 0.000 0.989 644 I CA -0.232 61.126 61.300 0.096 0.000 1.188 644 I CB 1.597 39.606 38.000 0.016 0.000 1.342 644 I HN 0.754 nan 8.210 nan 0.000 0.457 645 S N 4.937 120.662 115.700 0.041 0.000 2.607 645 S HA 0.668 5.138 4.470 0.001 0.000 0.273 645 S C -1.003 173.474 174.600 -0.205 0.000 1.148 645 S CA -0.860 57.299 58.200 -0.069 0.000 0.833 645 S CB 1.566 64.761 63.200 -0.009 0.000 1.130 645 S HN 0.254 nan 8.310 nan 0.000 0.470 646 F N 0.879 120.832 119.950 0.006 0.000 2.399 646 F HA 0.832 5.360 4.527 0.001 0.000 0.334 646 F C 0.738 176.544 175.800 0.009 0.000 1.097 646 F CA 0.006 58.018 58.000 0.019 0.000 1.076 646 F CB 1.862 40.843 39.000 -0.032 0.000 1.162 646 F HN 1.049 nan 8.300 nan 0.000 0.495 647 A N 1.671 124.596 122.820 0.176 0.000 2.587 647 A HA 0.863 5.184 4.320 0.001 0.000 0.293 647 A C -1.872 175.819 177.584 0.177 0.000 1.087 647 A CA -0.723 51.354 52.037 0.068 0.000 0.692 647 A CB 1.623 20.402 19.000 -0.368 0.000 1.291 647 A HN 0.486 nan 8.150 nan 0.000 0.407 648 V N 3.160 123.191 119.914 0.195 0.000 2.638 648 V HA 0.583 4.703 4.120 0.001 0.000 0.306 648 V C 0.573 176.842 176.094 0.291 0.000 1.052 648 V CA -0.793 61.644 62.300 0.228 0.000 0.885 648 V CB 1.521 33.437 31.823 0.155 0.000 0.999 648 V HN 1.093 nan 8.190 nan 0.000 0.424 649 R N 1.871 122.573 120.500 0.338 0.000 3.772 649 R HA -0.198 4.142 4.340 0.001 0.000 0.480 649 R C 0.303 176.814 176.300 0.351 0.000 0.241 649 R CA 1.182 57.462 56.100 0.300 0.000 1.508 649 R CB -0.848 29.565 30.300 0.189 0.000 0.956 649 R HN 0.793 nan 8.270 nan 0.000 0.583 650 E N 3.378 123.712 120.200 0.222 0.000 2.344 650 E HA 0.053 4.403 4.350 0.001 0.000 0.270 650 E C 0.820 177.541 176.600 0.202 0.000 1.021 650 E CA 0.365 56.855 56.400 0.150 0.000 0.887 650 E CB 0.239 29.982 29.700 0.072 0.000 0.997 650 E HN 0.633 nan 8.360 nan 0.000 0.429 651 H N 1.112 120.216 119.070 0.056 0.000 2.985 651 H HA 0.267 4.823 4.556 0.001 0.000 0.246 651 H C 0.782 176.122 175.328 0.020 0.000 1.181 651 H CA 0.139 56.211 56.048 0.039 0.000 0.972 651 H CB 0.281 30.063 29.762 0.034 0.000 2.016 651 H HN 0.696 nan 8.280 nan 0.000 0.672 652 G N 1.624 110.360 108.800 -0.107 0.000 2.144 652 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 652 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 652 G C -0.335 174.517 174.900 -0.081 0.000 0.988 652 G CA 0.314 45.380 45.100 -0.057 0.000 0.659 652 G HN 0.780 nan 8.290 nan 0.000 0.522 653 D N -1.420 118.866 120.400 -0.189 0.000 2.758 653 D HA 0.657 5.298 4.640 0.001 0.000 0.262 653 D C 0.713 176.998 176.300 -0.024 0.000 1.113 653 D CA -1.300 52.638 54.000 -0.102 0.000 1.114 653 D CB -0.233 40.556 40.800 -0.018 0.000 1.363 653 D HN -0.152 nan 8.370 nan 0.000 0.617 654 F N -1.276 118.422 119.950 -0.420 0.000 2.780 654 F HA 0.196 4.724 4.527 0.001 0.000 0.299 654 F C 0.033 175.322 175.800 -0.851 0.000 1.146 654 F CA -0.116 57.434 58.000 -0.751 0.000 1.428 654 F CB -0.765 37.527 39.000 -1.179 0.000 1.115 654 F HN 0.211 nan 8.300 nan 0.000 0.583 655 Y N 1.122 121.447 120.300 0.042 0.000 2.681 655 Y HA 0.332 4.883 4.550 0.001 0.000 0.347 655 Y C -2.290 173.620 175.900 0.016 0.000 1.029 655 Y CA -2.981 55.125 58.100 0.010 0.000 1.279 655 Y CB 0.576 38.971 38.460 -0.108 0.000 1.096 655 Y HN -0.198 nan 8.280 nan 0.000 0.580 656 P HA -0.018 nan 4.420 nan 0.000 0.269 656 P C -0.053 177.384 177.300 0.229 0.000 1.209 656 P CA 0.343 63.530 63.100 0.145 0.000 0.776 656 P CB 0.988 32.765 31.700 0.129 0.000 0.876 657 F N 1.447 121.622 119.950 0.376 0.000 2.472 657 F HA 0.021 4.548 4.527 0.001 0.000 0.312 657 F C 1.756 177.645 175.800 0.149 0.000 1.256 657 F CA 0.138 58.261 58.000 0.204 0.000 1.275 657 F CB 0.434 39.490 39.000 0.094 0.000 1.228 657 F HN 0.347 nan 8.300 nan 0.000 0.567 658 D N -0.618 119.998 120.400 0.361 0.000 2.599 658 D HA 0.341 4.982 4.640 0.001 0.000 0.249 658 D C 0.375 176.750 176.300 0.124 0.000 1.313 658 D CA 0.284 54.405 54.000 0.202 0.000 0.815 658 D CB 0.149 41.053 40.800 0.174 0.000 1.077 658 D HN 0.779 nan 8.370 nan 0.000 0.492 659 G N 1.055 109.924 108.800 0.115 0.000 2.725 659 G HA2 -0.169 3.792 3.960 0.001 0.000 0.220 659 G HA3 -0.169 3.792 3.960 0.001 0.000 0.220 659 G C -2.730 172.171 174.900 0.002 0.000 1.357 659 G CA -0.808 44.325 45.100 0.055 0.000 0.866 659 G HN 0.202 nan 8.290 nan 0.000 0.548 660 P HA 0.422 nan 4.420 nan 0.000 0.264 660 P C 0.986 178.247 177.300 -0.065 0.000 1.193 660 P CA 2.096 65.157 63.100 -0.064 0.000 0.763 660 P CB 0.488 32.155 31.700 -0.056 0.000 0.810 661 G N 2.813 111.548 108.800 -0.108 0.000 2.693 661 G HA2 -0.242 3.719 3.960 0.001 0.000 0.226 661 G HA3 -0.242 3.719 3.960 0.001 0.000 0.226 661 G C 0.071 174.930 174.900 -0.068 0.000 1.354 661 G CA -0.077 44.964 45.100 -0.098 0.000 0.873 661 G HN 0.621 nan 8.290 nan 0.000 0.562 662 N N -2.287 116.385 118.700 -0.047 0.000 1.241 662 N HA -0.261 4.479 4.740 0.001 0.000 0.135 662 N C 0.907 176.406 175.510 -0.019 0.000 0.723 662 N CA 1.637 54.678 53.050 -0.016 0.000 0.950 662 N CB -1.347 37.149 38.487 0.016 0.000 1.215 662 N HN 1.550 nan 8.380 nan 0.000 0.520 663 V N 2.609 122.542 119.914 0.032 0.000 2.529 663 V HA 0.006 4.127 4.120 0.001 0.000 0.292 663 V C 1.685 177.754 176.094 -0.041 0.000 1.028 663 V CA 0.416 62.749 62.300 0.056 0.000 1.074 663 V CB 0.427 32.365 31.823 0.193 0.000 0.958 663 V HN 0.334 nan 8.190 nan 0.000 0.481 664 L N 4.085 125.268 121.223 -0.067 0.000 2.408 664 L HA 0.532 4.872 4.340 0.001 0.000 0.215 664 L C 0.821 177.628 176.870 -0.107 0.000 1.081 664 L CA 0.883 55.655 54.840 -0.113 0.000 0.840 664 L CB -0.008 41.993 42.059 -0.096 0.000 1.002 664 L HN 0.781 nan 8.230 nan 0.000 0.468 665 A N -0.835 121.932 122.820 -0.089 0.000 2.544 665 A HA 0.604 4.924 4.320 0.001 0.000 0.291 665 A C -1.529 176.085 177.584 0.051 0.000 1.055 665 A CA -0.589 51.340 52.037 -0.180 0.000 0.651 665 A CB 0.947 19.726 19.000 -0.369 0.000 1.296 665 A HN 0.321 nan 8.150 nan 0.000 0.431 666 H N -1.143 117.957 119.070 0.052 0.000 3.037 666 H HA 0.876 5.433 4.556 0.001 0.000 0.355 666 H C -0.736 174.429 175.328 -0.271 0.000 1.263 666 H CA -0.651 55.333 56.048 -0.108 0.000 1.129 666 H CB 1.670 31.341 29.762 -0.152 0.000 1.861 666 H HN 1.702 nan 8.280 nan 0.000 0.546 667 A N 1.383 124.102 122.820 -0.168 0.000 2.587 667 A HA 0.583 4.904 4.320 0.001 0.000 0.293 667 A C -2.182 175.163 177.584 -0.397 0.000 1.087 667 A CA -0.791 51.135 52.037 -0.185 0.000 0.692 667 A CB 1.658 20.673 19.000 0.026 0.000 1.291 667 A HN 0.543 nan 8.150 nan 0.000 0.407 668 Y N 0.484 120.667 120.300 -0.195 0.000 2.420 668 Y HA 0.597 5.148 4.550 0.001 0.000 0.334 668 Y C 0.994 176.674 175.900 -0.367 0.000 1.094 668 Y CA 0.202 58.122 58.100 -0.301 0.000 1.126 668 Y CB 1.768 40.061 38.460 -0.279 0.000 1.217 668 Y HN 0.959 nan 8.280 nan 0.000 0.462 669 A N 3.834 126.312 122.820 -0.571 0.000 2.429 669 A HA 0.350 4.670 4.320 0.001 0.000 0.242 669 A C -2.505 174.777 177.584 -0.502 0.000 1.088 669 A CA -1.276 50.273 52.037 -0.814 0.000 0.784 669 A CB -0.529 17.606 19.000 -1.443 0.000 1.038 669 A HN 0.493 nan 8.150 nan 0.000 0.501 670 P HA 0.431 nan 4.420 nan 0.000 0.267 670 P C 0.435 177.179 177.300 -0.927 0.000 1.200 670 P CA 1.213 63.634 63.100 -1.132 0.000 0.772 670 P CB 0.739 31.524 31.700 -1.525 0.000 0.855 671 G N 1.867 110.033 108.800 -1.057 0.000 2.359 671 G HA2 0.266 4.226 3.960 0.001 0.000 0.293 671 G HA3 0.266 4.226 3.960 0.001 0.000 0.293 671 G C -3.343 171.415 174.900 -0.237 0.000 1.300 671 G CA -0.776 44.020 45.100 -0.507 0.000 0.888 671 G HN 0.369 nan 8.290 nan 0.000 0.541 672 P HA 0.565 nan 4.420 nan 0.000 0.278 672 P C 1.096 178.366 177.300 -0.049 0.000 1.266 672 P CA 1.330 64.422 63.100 -0.014 0.000 0.807 672 P CB 1.275 32.963 31.700 -0.019 0.000 1.094 673 G N 1.234 110.020 108.800 -0.022 0.000 2.556 673 G HA2 -0.369 3.591 3.960 0.001 0.000 0.283 673 G HA3 -0.369 3.591 3.960 0.001 0.000 0.283 673 G C 0.818 175.652 174.900 -0.110 0.000 1.177 673 G CA 0.368 45.427 45.100 -0.068 0.000 0.978 673 G HN 0.536 nan 8.290 nan 0.000 0.554 674 I N 2.680 123.112 120.570 -0.229 0.000 2.567 674 I HA 0.042 4.212 4.170 0.001 0.000 0.257 674 I C 1.298 177.158 176.117 -0.429 0.000 1.184 674 I CA 1.032 62.090 61.300 -0.403 0.000 1.451 674 I CB -0.679 36.904 38.000 -0.695 0.000 1.089 674 I HN 0.496 nan 8.210 nan 0.000 0.441 675 N N 0.581 119.110 118.700 -0.286 0.000 2.395 675 N HA 0.323 5.064 4.740 0.001 0.000 0.246 675 N C 1.121 176.634 175.510 0.005 0.000 1.246 675 N CA 1.271 54.215 53.050 -0.176 0.000 0.879 675 N CB 0.212 38.559 38.487 -0.234 0.000 1.098 675 N HN 0.368 nan 8.380 nan 0.000 0.444 676 G N 0.334 109.181 108.800 0.078 0.000 2.284 676 G HA2 -0.299 3.662 3.960 0.001 0.000 0.261 676 G HA3 -0.299 3.662 3.960 0.001 0.000 0.261 676 G C -0.227 174.813 174.900 0.233 0.000 0.997 676 G CA 0.284 45.582 45.100 0.330 0.000 0.621 676 G HN 0.615 nan 8.290 nan 0.000 0.534 677 D N 0.978 121.464 120.400 0.143 0.000 2.357 677 D HA 0.616 5.256 4.640 0.001 0.000 0.242 677 D C 0.514 176.868 176.300 0.089 0.000 1.153 677 D CA 1.096 55.161 54.000 0.109 0.000 0.918 677 D CB 1.260 42.078 40.800 0.030 0.000 1.181 677 D HN 0.984 nan 8.370 nan 0.000 0.435 678 A N 1.510 124.381 122.820 0.084 0.000 2.381 678 A HA 0.532 4.853 4.320 0.001 0.000 0.299 678 A C -1.208 176.456 177.584 0.134 0.000 1.049 678 A CA -0.634 51.413 52.037 0.018 0.000 0.715 678 A CB 0.802 19.856 19.000 0.090 0.000 1.222 678 A HN 0.676 nan 8.150 nan 0.000 0.428 679 H N 0.661 119.686 119.070 -0.074 0.000 2.538 679 H HA 0.604 5.160 4.556 0.001 0.000 0.353 679 H C -1.613 173.463 175.328 -0.421 0.000 1.109 679 H CA -0.574 55.446 56.048 -0.047 0.000 1.192 679 H CB 2.029 31.901 29.762 0.183 0.000 1.555 679 H HN 0.560 nan 8.280 nan 0.000 0.518 680 F N 1.003 120.869 119.950 -0.139 0.000 2.482 680 F HA 0.105 4.632 4.527 0.001 0.000 0.331 680 F C 0.290 175.912 175.800 -0.296 0.000 1.115 680 F CA -0.967 56.817 58.000 -0.360 0.000 0.955 680 F CB 1.346 39.767 39.000 -0.964 0.000 1.136 680 F HN 0.505 nan 8.300 nan 0.000 0.452 681 D N 2.497 122.602 120.400 -0.492 0.000 2.358 681 D HA -0.017 4.624 4.640 0.001 0.000 0.258 681 D C 0.530 176.935 176.300 0.175 0.000 1.223 681 D CA 0.372 53.943 54.000 -0.714 0.000 0.886 681 D CB 0.668 40.831 40.800 -1.062 0.000 1.120 681 D HN 0.476 nan 8.370 nan 0.000 0.482 682 D N 2.414 122.954 120.400 0.234 0.000 2.349 682 D HA -0.068 4.573 4.640 0.001 0.000 0.224 682 D C 0.418 176.794 176.300 0.127 0.000 1.029 682 D CA 0.145 54.352 54.000 0.345 0.000 0.879 682 D CB 0.372 41.334 40.800 0.270 0.000 0.906 682 D HN 0.425 nan 8.370 nan 0.000 0.528 683 D N 0.427 120.846 120.400 0.032 0.000 2.363 683 D HA -0.037 4.604 4.640 0.001 0.000 0.220 683 D C 0.455 176.681 176.300 -0.124 0.000 0.994 683 D CA 0.503 54.486 54.000 -0.029 0.000 0.890 683 D CB 0.404 41.195 40.800 -0.016 0.000 0.906 683 D HN 0.274 nan 8.370 nan 0.000 0.530 684 E N 0.295 120.363 120.200 -0.220 0.000 2.280 684 E HA 0.227 4.577 4.350 0.001 0.000 0.264 684 E C -0.053 176.222 176.600 -0.540 0.000 1.064 684 E CA -0.547 55.559 56.400 -0.489 0.000 0.900 684 E CB 0.721 29.874 29.700 -0.913 0.000 1.123 684 E HN -0.101 nan 8.360 nan 0.000 0.418 685 Q N 1.017 120.499 119.800 -0.530 0.000 2.430 685 Q HA 0.197 4.538 4.340 0.001 0.000 0.245 685 Q C -1.582 174.162 176.000 -0.426 0.000 1.021 685 Q CA -0.231 55.357 55.803 -0.358 0.000 0.867 685 Q CB 0.265 28.887 28.738 -0.194 0.000 1.210 685 Q HN 0.365 nan 8.270 nan 0.000 0.487 686 W N 3.304 124.592 121.300 -0.020 0.000 2.304 686 W HA 0.355 5.015 4.660 0.001 0.000 0.313 686 W C 0.410 176.929 176.519 -0.000 0.000 1.323 686 W CA -0.243 57.105 57.345 0.005 0.000 1.223 686 W CB 0.986 30.472 29.460 0.042 0.000 1.237 686 W HN 0.565 nan 8.180 nan 0.000 0.535 687 T N -0.867 113.820 114.554 0.221 0.000 2.901 687 T HA 0.336 4.687 4.350 0.001 0.000 0.293 687 T C 0.493 175.288 174.700 0.158 0.000 1.084 687 T CA -1.133 61.051 62.100 0.140 0.000 1.008 687 T CB 2.172 71.085 68.868 0.074 0.000 1.170 687 T HN 0.491 nan 8.240 nan 0.000 0.509 688 K N 0.086 120.550 120.400 0.107 0.000 2.296 688 K HA 0.023 4.343 4.320 0.001 0.000 0.200 688 K C 0.253 176.904 176.600 0.086 0.000 1.048 688 K CA 1.115 57.456 56.287 0.089 0.000 0.966 688 K CB -0.002 32.529 32.500 0.053 0.000 0.754 688 K HN 0.790 nan 8.250 nan 0.000 0.466 689 D N -1.951 118.498 120.400 0.082 0.000 2.636 689 D HA -0.018 4.622 4.640 0.001 0.000 0.236 689 D C 0.477 176.834 176.300 0.094 0.000 1.176 689 D CA -0.252 53.794 54.000 0.075 0.000 1.081 689 D CB 0.033 40.862 40.800 0.049 0.000 1.213 689 D HN -0.045 nan 8.370 nan 0.000 0.633 690 T N -3.719 110.881 114.554 0.078 0.000 3.206 690 T HA 0.120 4.470 4.350 0.001 0.000 0.253 690 T C 1.234 175.971 174.700 0.061 0.000 1.042 690 T CA 0.485 62.637 62.100 0.088 0.000 0.931 690 T CB -1.077 67.835 68.868 0.074 0.000 1.029 690 T HN 0.492 nan 8.240 nan 0.000 0.564 691 T N -2.032 112.547 114.554 0.042 0.000 3.035 691 T HA 0.367 4.718 4.350 0.001 0.000 0.268 691 T C 1.267 175.965 174.700 -0.004 0.000 1.109 691 T CA 0.514 62.625 62.100 0.018 0.000 1.119 691 T CB -0.102 68.773 68.868 0.012 0.000 0.900 691 T HN 0.531 nan 8.240 nan 0.000 0.503 692 G N 0.409 109.203 108.800 -0.010 0.000 3.340 692 G HA2 0.518 4.478 3.960 0.001 0.000 0.176 692 G HA3 0.518 4.478 3.960 0.001 0.000 0.176 692 G C -1.074 173.759 174.900 -0.111 0.000 1.103 692 G CA -0.522 44.527 45.100 -0.084 0.000 0.779 692 G HN 0.220 nan 8.290 nan 0.000 0.673 693 T N 1.880 116.267 114.554 -0.278 0.000 2.744 693 T HA 0.316 4.667 4.350 0.001 0.000 0.291 693 T C 0.048 174.726 174.700 -0.037 0.000 0.957 693 T CA -0.426 61.442 62.100 -0.387 0.000 1.002 693 T CB 0.810 69.130 68.868 -0.913 0.000 0.919 693 T HN 0.404 nan 8.240 nan 0.000 0.468 694 N N 3.311 122.132 118.700 0.202 0.000 2.452 694 N HA 0.007 4.748 4.740 0.001 0.000 0.266 694 N C 0.937 176.707 175.510 0.432 0.000 1.175 694 N CA -0.339 52.906 53.050 0.325 0.000 0.945 694 N CB 0.738 39.425 38.487 0.333 0.000 1.063 694 N HN 0.442 nan 8.380 nan 0.000 0.472 695 L N 6.814 128.303 121.223 0.445 0.000 2.027 695 L HA -0.058 4.282 4.340 0.001 0.000 0.206 695 L C 1.935 178.892 176.870 0.145 0.000 1.074 695 L CA 1.630 56.657 54.840 0.312 0.000 0.745 695 L CB -0.989 41.161 42.059 0.153 0.000 0.898 695 L HN 0.657 nan 8.230 nan 0.000 0.433 696 F N -0.036 119.934 119.950 0.034 0.000 2.065 696 F HA -0.272 4.255 4.527 0.001 0.000 0.298 696 F C 2.010 177.789 175.800 -0.035 0.000 1.112 696 F CA 2.135 60.110 58.000 -0.041 0.000 1.212 696 F CB -0.597 38.358 39.000 -0.077 0.000 0.975 696 F HN 0.086 nan 8.300 nan 0.000 0.476 697 L N -0.584 120.440 121.223 -0.332 0.000 2.056 697 L HA -0.186 4.155 4.340 0.001 0.000 0.207 697 L C 2.408 179.221 176.870 -0.095 0.000 1.078 697 L CA 1.045 55.604 54.840 -0.468 0.000 0.749 697 L CB -0.808 41.187 42.059 -0.108 0.000 0.901 697 L HN 0.052 nan 8.230 nan 0.000 0.433 698 V N 0.063 120.083 119.914 0.177 0.000 2.427 698 V HA -0.256 3.865 4.120 0.001 0.000 0.248 698 V C 2.724 179.014 176.094 0.326 0.000 1.051 698 V CA 1.736 64.221 62.300 0.308 0.000 1.048 698 V CB -0.853 31.264 31.823 0.491 0.000 0.666 698 V HN 0.467 nan 8.190 nan 0.000 0.456 699 A N 0.003 122.959 122.820 0.227 0.000 1.930 699 A HA -0.054 4.267 4.320 0.001 0.000 0.217 699 A C 2.416 180.083 177.584 0.138 0.000 1.175 699 A CA 1.883 54.066 52.037 0.242 0.000 0.627 699 A CB -0.669 18.300 19.000 -0.052 0.000 0.815 699 A HN 0.550 nan 8.150 nan 0.000 0.443 700 A N -0.887 121.895 122.820 -0.063 0.000 1.902 700 A HA -0.160 4.160 4.320 0.001 0.000 0.217 700 A C 1.983 179.758 177.584 0.318 0.000 1.181 700 A CA 2.010 54.057 52.037 0.016 0.000 0.623 700 A CB -0.887 17.839 19.000 -0.457 0.000 0.818 700 A HN 0.781 nan 8.150 nan 0.000 0.443 701 H N -0.231 118.922 119.070 0.138 0.000 2.319 701 H HA -0.115 4.442 4.556 0.001 0.000 0.299 701 H C 1.965 177.390 175.328 0.161 0.000 1.092 701 H CA 1.984 58.146 56.048 0.190 0.000 1.302 701 H CB 0.099 29.974 29.762 0.188 0.000 1.373 701 H HN 0.377 nan 8.280 nan 0.000 0.497 702 E N 0.319 120.732 120.200 0.356 0.000 2.106 702 E HA -0.121 4.230 4.350 0.001 0.000 0.192 702 E C 2.345 179.044 176.600 0.165 0.000 0.984 702 E CA 0.585 57.173 56.400 0.314 0.000 0.806 702 E CB -0.028 29.759 29.700 0.145 0.000 0.750 702 E HN 0.567 nan 8.360 nan 0.000 0.458 703 I N 0.726 121.375 120.570 0.132 0.000 2.493 703 I HA -0.110 4.061 4.170 0.001 0.000 0.254 703 I C 2.321 178.295 176.117 -0.237 0.000 1.160 703 I CA 1.010 62.311 61.300 0.002 0.000 1.445 703 I CB -1.514 36.495 38.000 0.015 0.000 1.086 703 I HN 0.048 nan 8.210 nan 0.000 0.433 704 G N 0.565 109.200 108.800 -0.274 0.000 2.446 704 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 704 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 704 G C 1.546 176.235 174.900 -0.351 0.000 1.168 704 G CA 0.625 45.343 45.100 -0.637 0.000 0.771 704 G HN 0.381 nan 8.290 nan 0.000 0.551 705 H N 0.863 119.915 119.070 -0.031 0.000 2.353 705 H HA -0.012 4.545 4.556 0.001 0.000 0.300 705 H C 2.999 178.400 175.328 0.121 0.000 1.090 705 H CA 1.435 57.585 56.048 0.170 0.000 1.327 705 H CB -0.488 29.380 29.762 0.177 0.000 1.383 705 H HN 0.295 nan 8.280 nan 0.000 0.508 706 S N 0.552 116.359 115.700 0.178 0.000 2.442 706 S HA -0.051 4.419 4.470 0.001 0.000 0.236 706 S C 2.168 176.952 174.600 0.307 0.000 1.007 706 S CA 0.586 58.900 58.200 0.191 0.000 0.965 706 S CB -0.089 63.230 63.200 0.199 0.000 0.773 706 S HN 0.284 nan 8.310 nan 0.000 0.504 707 L N -0.002 121.327 121.223 0.177 0.000 2.585 707 L HA 0.276 4.616 4.340 0.001 0.000 0.226 707 L C 1.620 178.652 176.870 0.270 0.000 1.113 707 L CA 0.424 55.430 54.840 0.277 0.000 0.876 707 L CB 0.053 42.087 42.059 -0.043 0.000 1.072 707 L HN 0.497 nan 8.230 nan 0.000 0.468 708 G N 0.048 108.970 108.800 0.204 0.000 2.175 708 G HA2 -0.178 3.782 3.960 0.001 0.000 0.182 708 G HA3 -0.178 3.782 3.960 0.001 0.000 0.182 708 G C -0.012 175.086 174.900 0.330 0.000 1.003 708 G CA -0.609 44.662 45.100 0.284 0.000 0.666 708 G HN 0.103 nan 8.290 nan 0.000 0.506 709 L N 0.685 122.017 121.223 0.182 0.000 2.325 709 L HA 0.766 5.107 4.340 0.001 0.000 0.279 709 L C 0.639 177.497 176.870 -0.019 0.000 1.054 709 L CA -1.066 53.795 54.840 0.035 0.000 0.804 709 L CB 1.087 43.083 42.059 -0.105 0.000 1.200 709 L HN 0.099 nan 8.230 nan 0.000 0.436 710 F N 1.417 121.145 119.950 -0.370 0.000 2.590 710 F HA 0.407 4.935 4.527 0.001 0.000 0.379 710 F C 0.469 176.162 175.800 -0.179 0.000 1.154 710 F CA -1.058 56.612 58.000 -0.550 0.000 1.136 710 F CB 0.632 39.142 39.000 -0.817 0.000 1.601 710 F HN 0.342 nan 8.300 nan 0.000 0.504 711 H N 0.071 118.675 119.070 -0.776 0.000 2.652 711 H HA 0.334 4.891 4.556 0.001 0.000 0.349 711 H C -0.394 174.806 175.328 -0.214 0.000 1.099 711 H CA -0.243 55.532 56.048 -0.455 0.000 1.417 711 H CB 1.015 30.411 29.762 -0.609 0.000 1.457 711 H HN 0.364 nan 8.280 nan 0.000 0.568 712 S N 1.085 116.856 115.700 0.118 0.000 2.617 712 S HA 0.443 4.913 4.470 0.001 0.000 0.283 712 S C 0.816 175.540 174.600 0.206 0.000 1.189 712 S CA -0.357 57.937 58.200 0.158 0.000 1.036 712 S CB 1.023 64.353 63.200 0.216 0.000 1.014 712 S HN 0.766 nan 8.310 nan 0.000 0.522 713 A N 3.448 126.366 122.820 0.163 0.000 2.275 713 A HA 0.275 4.596 4.320 0.001 0.000 0.212 713 A C 0.718 178.406 177.584 0.173 0.000 1.201 713 A CA -0.148 52.001 52.037 0.186 0.000 0.843 713 A CB -0.341 18.710 19.000 0.085 0.000 0.873 713 A HN 0.701 nan 8.150 nan 0.000 0.492 714 N N 0.841 119.623 118.700 0.137 0.000 2.444 714 N HA 0.106 4.846 4.740 0.001 0.000 0.271 714 N C 1.158 176.558 175.510 -0.184 0.000 1.069 714 N CA 0.758 53.809 53.050 0.002 0.000 0.965 714 N CB 1.388 39.900 38.487 0.042 0.000 1.092 714 N HN 0.272 nan 8.380 nan 0.000 0.476 715 T N -0.224 114.075 114.554 -0.426 0.000 3.035 715 T HA -0.107 4.243 4.350 0.001 0.000 0.268 715 T C 1.170 175.629 174.700 -0.402 0.000 1.109 715 T CA 0.741 62.349 62.100 -0.819 0.000 1.119 715 T CB 0.013 68.493 68.868 -0.647 0.000 0.900 715 T HN 0.673 nan 8.240 nan 0.000 0.503 716 E N 1.645 121.730 120.200 -0.193 0.000 2.479 716 E HA 0.302 4.652 4.350 0.001 0.000 0.193 716 E C 0.718 177.302 176.600 -0.026 0.000 1.049 716 E CA -0.113 56.228 56.400 -0.099 0.000 0.870 716 E CB -0.149 29.502 29.700 -0.080 0.000 0.944 716 E HN 0.545 nan 8.360 nan 0.000 0.492 717 A N 1.701 124.532 122.820 0.018 0.000 2.425 717 A HA 0.202 4.522 4.320 0.001 0.000 0.249 717 A C 1.023 178.724 177.584 0.195 0.000 1.084 717 A CA -0.423 51.680 52.037 0.110 0.000 0.781 717 A CB 0.365 19.461 19.000 0.160 0.000 1.019 717 A HN 0.278 nan 8.150 nan 0.000 0.490 718 L N 2.260 123.609 121.223 0.211 0.000 2.127 718 L HA -0.122 4.218 4.340 0.001 0.000 0.211 718 L C 1.703 178.812 176.870 0.398 0.000 1.089 718 L CA 1.947 56.972 54.840 0.309 0.000 0.757 718 L CB -0.349 41.888 42.059 0.297 0.000 0.899 718 L HN 0.676 nan 8.230 nan 0.000 0.434 719 M N -1.249 118.533 119.600 0.305 0.000 2.628 719 M HA 0.050 4.531 4.480 0.001 0.000 0.232 719 M C 0.057 176.561 176.300 0.340 0.000 1.128 719 M CA -0.308 55.131 55.300 0.231 0.000 1.040 719 M CB -1.512 31.156 32.600 0.115 0.000 1.608 719 M HN 0.181 nan 8.290 nan 0.000 0.507 720 Y N 4.215 124.625 120.300 0.183 0.000 2.578 720 Y HA 0.064 4.614 4.550 0.001 0.000 0.339 720 Y C -1.283 174.623 175.900 0.009 0.000 1.231 720 Y CA -1.217 56.926 58.100 0.071 0.000 1.461 720 Y CB 0.506 38.988 38.460 0.037 0.000 1.323 720 Y HN 0.079 nan 8.280 nan 0.000 0.590 721 P HA 0.022 nan 4.420 nan 0.000 0.245 721 P C -0.771 176.161 177.300 -0.612 0.000 1.212 721 P CA 0.930 63.470 63.100 -0.933 0.000 0.774 721 P CB 0.244 31.305 31.700 -1.065 0.000 0.999 722 L N -0.312 120.603 121.223 -0.513 0.000 2.341 722 L HA 0.390 4.730 4.340 0.001 0.000 0.278 722 L C 0.647 177.536 176.870 0.031 0.000 1.005 722 L CA -1.490 53.254 54.840 -0.160 0.000 0.818 722 L CB 1.347 43.383 42.059 -0.039 0.000 1.259 722 L HN -0.123 nan 8.230 nan 0.000 0.418 727 T N -3.087 111.470 114.554 0.007 0.000 2.980 727 T HA 0.349 4.700 4.350 0.001 0.000 0.252 727 T C -0.104 174.613 174.700 0.029 0.000 0.962 727 T CA 0.382 62.493 62.100 0.019 0.000 0.932 727 T CB 0.060 68.935 68.868 0.012 0.000 1.188 727 T HN 0.474 nan 8.240 nan 0.000 0.500 728 D N 1.051 121.472 120.400 0.035 0.000 2.453 728 D HA 0.411 5.052 4.640 0.001 0.000 0.238 728 D C 0.830 177.174 176.300 0.073 0.000 1.088 728 D CA -0.626 53.400 54.000 0.043 0.000 0.854 728 D CB 1.160 41.979 40.800 0.032 0.000 1.076 728 D HN 0.185 nan 8.370 nan 0.000 0.533 729 L N 2.260 123.531 121.223 0.080 0.000 2.478 729 L HA -0.016 4.324 4.340 0.001 0.000 0.223 729 L C 1.920 178.868 176.870 0.130 0.000 1.140 729 L CA 0.479 55.394 54.840 0.125 0.000 0.842 729 L CB -0.108 42.010 42.059 0.099 0.000 0.953 729 L HN 0.337 nan 8.230 nan 0.000 0.452 730 T N -0.764 113.836 114.554 0.077 0.000 2.821 730 T HA -0.198 4.153 4.350 0.001 0.000 0.267 730 T C 1.961 176.705 174.700 0.073 0.000 1.046 730 T CA 0.998 63.132 62.100 0.056 0.000 1.139 730 T CB -0.169 68.715 68.868 0.027 0.000 0.871 730 T HN 0.244 nan 8.240 nan 0.000 0.454 731 R N 0.203 120.748 120.500 0.074 0.000 2.339 731 R HA 0.101 4.441 4.340 0.001 0.000 0.199 731 R C 0.054 176.385 176.300 0.052 0.000 1.018 731 R CA -0.190 55.936 56.100 0.044 0.000 1.036 731 R CB -0.456 29.859 30.300 0.025 0.000 0.899 731 R HN 0.312 nan 8.270 nan 0.000 0.473 732 F N 1.533 121.502 119.950 0.031 0.000 2.543 732 F HA 0.107 4.634 4.527 0.001 0.000 0.375 732 F C 0.020 175.840 175.800 0.034 0.000 1.075 732 F CA 0.514 58.548 58.000 0.057 0.000 1.225 732 F CB 0.311 39.409 39.000 0.163 0.000 1.099 732 F HN -0.101 nan 8.300 nan 0.000 0.561 733 R N 6.098 125.877 120.500 -1.202 0.000 2.643 733 R HA 0.431 4.772 4.340 0.001 0.000 0.269 733 R C -1.545 174.112 176.300 -1.071 0.000 1.037 733 R CA -0.943 54.597 56.100 -0.932 0.000 0.894 733 R CB 1.246 31.312 30.300 -0.389 0.000 1.238 733 R HN 0.777 nan 8.270 nan 0.000 0.459 734 L N 2.828 123.634 121.223 -0.695 0.000 2.506 734 L HA 0.087 4.427 4.340 0.001 0.000 0.281 734 L C 0.754 177.464 176.870 -0.267 0.000 1.228 734 L CA 0.262 54.851 54.840 -0.418 0.000 0.850 734 L CB 0.908 42.786 42.059 -0.302 0.000 1.110 734 L HN 0.795 nan 8.230 nan 0.000 0.496 735 S N 1.497 117.104 115.700 -0.154 0.000 2.600 735 S HA 0.019 4.490 4.470 0.001 0.000 0.265 735 S C 0.584 175.163 174.600 -0.036 0.000 1.325 735 S CA -0.490 57.662 58.200 -0.080 0.000 1.002 735 S CB 1.419 64.605 63.200 -0.024 0.000 0.921 735 S HN 0.651 nan 8.310 nan 0.000 0.554 736 Q N 0.596 120.387 119.800 -0.015 0.000 2.167 736 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 736 Q C 1.495 177.527 176.000 0.053 0.000 0.970 736 Q CA 2.243 58.053 55.803 0.011 0.000 0.855 736 Q CB -0.670 28.076 28.738 0.014 0.000 0.911 736 Q HN 0.950 nan 8.270 nan 0.000 0.438 737 D N -0.381 120.067 120.400 0.080 0.000 2.144 737 D HA -0.174 4.467 4.640 0.001 0.000 0.199 737 D C 1.084 177.468 176.300 0.140 0.000 0.984 737 D CA 1.571 55.666 54.000 0.158 0.000 0.834 737 D CB -0.059 40.842 40.800 0.168 0.000 0.955 737 D HN 0.322 nan 8.370 nan 0.000 0.465 738 D N -0.159 120.309 120.400 0.114 0.000 2.117 738 D HA -0.109 4.531 4.640 0.001 0.000 0.198 738 D C 2.311 178.695 176.300 0.141 0.000 0.982 738 D CA 0.652 54.751 54.000 0.164 0.000 0.828 738 D CB -0.114 40.779 40.800 0.156 0.000 0.967 738 D HN 0.388 nan 8.370 nan 0.000 0.464 739 I N 1.411 122.023 120.570 0.070 0.000 2.226 739 I HA -0.250 3.920 4.170 0.001 0.000 0.245 739 I C 1.991 178.106 176.117 -0.003 0.000 1.100 739 I CA 0.766 62.102 61.300 0.061 0.000 1.374 739 I CB -0.209 37.806 38.000 0.026 0.000 1.057 739 I HN -0.090 nan 8.210 nan 0.000 0.413 740 N N 1.244 119.919 118.700 -0.042 0.000 2.120 740 N HA -0.124 4.616 4.740 0.001 0.000 0.188 740 N C 1.897 177.085 175.510 -0.537 0.000 1.024 740 N CA 1.589 54.569 53.050 -0.116 0.000 0.852 740 N CB -0.903 37.627 38.487 0.072 0.000 1.003 740 N HN 0.407 nan 8.380 nan 0.000 0.424 741 G N 1.183 109.427 108.800 -0.925 0.000 2.480 741 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 741 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 741 G C 1.570 176.107 174.900 -0.605 0.000 1.200 741 G CA 0.640 44.807 45.100 -1.555 0.000 0.782 741 G HN 0.285 nan 8.290 nan 0.000 0.554 742 I N 0.548 121.011 120.570 -0.178 0.000 2.394 742 I HA -0.061 4.110 4.170 0.001 0.000 0.251 742 I C 2.765 178.923 176.117 0.068 0.000 1.136 742 I CA 1.191 62.514 61.300 0.038 0.000 1.425 742 I CB -0.111 38.058 38.000 0.282 0.000 1.079 742 I HN 0.246 nan 8.210 nan 0.000 0.425 743 Q N -0.669 119.130 119.800 -0.001 0.000 2.311 743 Q HA -0.111 4.229 4.340 0.001 0.000 0.203 743 Q C 2.282 178.254 176.000 -0.046 0.000 0.954 743 Q CA 1.291 57.109 55.803 0.025 0.000 0.885 743 Q CB -0.129 28.628 28.738 0.031 0.000 0.963 743 Q HN 0.662 nan 8.270 nan 0.000 0.471 744 S N 0.220 115.832 115.700 -0.147 0.000 2.419 744 S HA -0.096 4.374 4.470 0.001 0.000 0.233 744 S C 1.783 176.303 174.600 -0.133 0.000 1.016 744 S CA 0.797 58.938 58.200 -0.099 0.000 0.974 744 S CB -0.193 62.963 63.200 -0.073 0.000 0.786 744 S HN 0.309 nan 8.310 nan 0.000 0.492 745 L N -1.783 119.290 121.223 -0.250 0.000 2.253 745 L HA 0.254 4.595 4.340 0.001 0.000 0.205 745 L C 1.753 178.238 176.870 -0.643 0.000 1.078 745 L CA 0.852 55.372 54.840 -0.534 0.000 0.805 745 L CB -0.243 41.309 42.059 -0.844 0.000 0.963 745 L HN 0.295 nan 8.230 nan 0.000 0.459 746 Y N -0.599 119.712 120.300 0.019 0.000 2.432 746 Y HA 0.465 5.015 4.550 0.001 0.000 0.252 746 Y C 1.240 177.157 175.900 0.029 0.000 1.097 746 Y CA 0.046 58.165 58.100 0.031 0.000 1.250 746 Y CB 0.781 39.266 38.460 0.042 0.000 1.245 746 Y HN 0.133 nan 8.280 nan 0.000 0.522 747 G N 1.692 110.570 108.800 0.130 0.000 2.795 747 G HA2 -0.181 3.779 3.960 0.001 0.000 0.664 747 G HA3 -0.181 3.779 3.960 0.001 0.000 0.664 747 G C -2.963 172.001 174.900 0.106 0.000 1.381 747 G CA -0.895 44.261 45.100 0.092 0.000 0.853 747 G HN -0.007 nan 8.290 nan 0.000 0.545 748 P HA 0.426 nan 4.420 nan 0.000 0.279 748 P C -2.709 174.632 177.300 0.069 0.000 1.276 748 P CA -1.390 61.754 63.100 0.073 0.000 0.801 748 P CB 0.305 32.037 31.700 0.053 0.000 1.127 749 P HA 0.121 nan 4.420 nan 0.000 0.268 749 P C -1.658 175.667 177.300 0.041 0.000 1.204 749 P CA -1.218 61.914 63.100 0.052 0.000 0.768 749 P CB -0.650 31.080 31.700 0.049 0.000 0.842 750 P HA -0.134 nan 4.420 nan 0.000 0.223 750 P C 0.187 177.502 177.300 0.025 0.000 1.151 750 P CA 1.380 64.498 63.100 0.030 0.000 0.787 750 P CB -0.094 31.622 31.700 0.026 0.000 0.788 751 D N -1.864 118.551 120.400 0.025 0.000 2.340 751 D HA 0.097 4.737 4.640 0.001 0.000 0.217 751 D C 0.516 176.829 176.300 0.022 0.000 1.081 751 D CA -0.358 53.655 54.000 0.021 0.000 0.842 751 D CB -0.051 40.762 40.800 0.021 0.000 0.934 751 D HN -0.062 nan 8.370 nan 0.000 0.511 752 S N 0.943 116.658 115.700 0.025 0.000 2.549 752 S HA 0.529 5.000 4.470 0.001 0.000 0.297 752 S C -2.392 172.221 174.600 0.021 0.000 1.115 752 S CA -1.385 56.829 58.200 0.023 0.000 1.059 752 S CB 0.856 64.073 63.200 0.028 0.000 1.046 752 S HN 0.009 nan 8.310 nan 0.000 0.506 753 P HA 0.467 nan 4.420 nan 0.000 0.278 753 P C -1.142 176.169 177.300 0.018 0.000 1.266 753 P CA -0.468 62.642 63.100 0.017 0.000 0.807 753 P CB 0.584 32.292 31.700 0.013 0.000 1.094 754 E N 0.040 120.251 120.200 0.018 0.000 2.179 754 E HA 0.348 4.698 4.350 0.001 0.000 0.275 754 E C -0.109 176.500 176.600 0.015 0.000 0.945 754 E CA -0.465 55.946 56.400 0.018 0.000 0.792 754 E CB 0.783 30.495 29.700 0.020 0.000 1.125 754 E HN 0.512 nan 8.360 nan 0.000 0.397 755 T N 0.000 114.562 114.554 0.013 0.000 3.816 755 T HA 0.000 4.351 4.350 0.001 0.000 0.228 755 T CA 0.000 62.106 62.100 0.011 0.000 1.349 755 T CB 0.000 68.873 68.868 0.008 0.000 0.612 755 T HN 0.000 nan 8.240 nan 0.000 0.658