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 3pg6_1_B DATA FIRST_RESID 607 DATA SEQUENCE KGNQPEGSMV FTVSRDSLPG YESFGTIVIT YSMKAGIQTE EHPNPGKRYP DATA SEQUENCE GIQRTAYLPD NKEGRKVLKL LYRAFDQKLI FTVGYSRVLG VSDVITWNDI DATA SEQUENCE HHKTSRFGGP EMYGYPDPSY LKRVKEELKA KGIE 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 607 K HA 0.000 nan 4.320 nan 0.000 0.191 607 K C 0.000 176.588 176.600 -0.020 0.000 0.988 607 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 607 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 608 G N 1.441 110.225 108.800 -0.028 0.000 2.753 608 G HA2 0.399 4.359 3.960 -0.000 0.000 0.285 608 G HA3 0.399 4.359 3.960 -0.000 0.000 0.285 608 G C -0.455 174.424 174.900 -0.036 0.000 1.344 608 G CA -0.607 44.476 45.100 -0.028 0.000 1.050 608 G HN 0.267 nan 8.290 nan 0.000 0.532 609 N N -1.216 117.472 118.700 -0.020 0.000 2.401 609 N HA 0.087 4.827 4.740 -0.000 0.000 0.264 609 N C 0.295 175.865 175.510 0.099 0.000 1.238 609 N CA -0.470 52.575 53.050 -0.009 0.000 0.889 609 N CB 0.623 39.052 38.487 -0.095 0.000 1.196 609 N HN 0.569 nan 8.380 nan 0.000 0.511 610 Q N 1.066 120.870 119.800 0.007 0.000 2.304 610 Q HA 0.095 4.435 4.340 -0.000 0.000 0.301 610 Q C -1.998 173.990 176.000 -0.019 0.000 1.063 610 Q CA -1.058 54.727 55.803 -0.029 0.000 0.947 610 Q CB 0.581 29.241 28.738 -0.130 0.000 1.201 610 Q HN 0.176 nan 8.270 nan 0.000 0.389 611 P HA -0.047 nan 4.420 nan 0.000 0.271 611 P C -0.942 176.358 177.300 0.001 0.000 1.238 611 P CA -0.050 63.056 63.100 0.010 0.000 0.794 611 P CB 0.460 32.135 31.700 -0.041 0.000 0.959 612 E N 0.254 120.486 120.200 0.055 0.000 2.415 612 E HA 0.432 4.782 4.350 -0.000 0.000 0.262 612 E C 0.736 177.375 176.600 0.065 0.000 1.038 612 E CA 0.635 57.062 56.400 0.046 0.000 0.921 612 E CB 0.029 29.762 29.700 0.055 0.000 0.950 612 E HN 0.670 nan 8.360 nan 0.000 0.438 613 G N 0.150 109.030 108.800 0.134 0.000 2.320 613 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 613 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 613 G C -1.205 173.948 174.900 0.422 0.000 1.306 613 G CA -0.103 45.136 45.100 0.232 0.000 0.836 613 G HN 0.625 nan 8.290 nan 0.000 0.517 614 S N -1.388 114.530 115.700 0.363 0.000 2.599 614 S HA 0.820 5.290 4.470 -0.000 0.000 0.287 614 S C -0.574 173.945 174.600 -0.134 0.000 1.105 614 S CA -0.557 57.763 58.200 0.199 0.000 0.899 614 S CB 2.123 65.383 63.200 0.099 0.000 1.100 614 S HN 1.328 nan 8.310 nan 0.000 0.482 615 M N 3.274 122.596 119.600 -0.463 0.000 2.204 615 M HA 0.640 5.119 4.480 -0.000 0.000 0.293 615 M C -1.488 174.624 176.300 -0.312 0.000 0.994 615 M CA -0.702 54.175 55.300 -0.705 0.000 0.925 615 M CB 1.532 33.288 32.600 -1.406 0.000 1.577 615 M HN 0.918 nan 8.290 nan 0.000 0.439 616 V N 2.041 121.819 119.914 -0.227 0.000 3.126 616 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 616 V C -1.312 174.817 176.094 0.058 0.000 1.138 616 V CA -0.704 61.593 62.300 -0.004 0.000 1.034 616 V CB 2.048 33.839 31.823 -0.053 0.000 1.075 616 V HN 0.944 nan 8.190 nan 0.000 0.442 617 F N -0.853 119.090 119.950 -0.012 0.000 2.645 617 F HA 0.934 5.461 4.527 -0.000 0.000 0.310 617 F C -0.627 175.160 175.800 -0.021 0.000 1.102 617 F CA -0.180 57.800 58.000 -0.034 0.000 0.952 617 F CB 1.543 40.563 39.000 0.034 0.000 1.326 617 F HN 0.917 nan 8.300 nan 0.000 0.456 618 T N 1.126 115.663 114.554 -0.028 0.000 2.754 618 T HA 0.772 5.122 4.350 -0.000 0.000 0.296 618 T C -1.690 173.073 174.700 0.106 0.000 1.205 618 T CA -0.112 61.925 62.100 -0.106 0.000 1.009 618 T CB 1.591 70.397 68.868 -0.103 0.000 1.368 618 T HN 1.462 nan 8.240 nan 0.000 0.509 619 V N -0.012 119.943 119.914 0.068 0.000 3.001 619 V HA 0.967 5.086 4.120 -0.000 0.000 0.314 619 V C -0.317 175.819 176.094 0.069 0.000 1.099 619 V CA -0.756 61.606 62.300 0.103 0.000 0.989 619 V CB 1.493 33.388 31.823 0.120 0.000 1.040 619 V HN 0.913 nan 8.190 nan 0.000 0.434 620 S N 1.352 117.098 115.700 0.077 0.000 2.566 620 S HA 0.564 5.034 4.470 -0.000 0.000 0.298 620 S C 0.601 175.238 174.600 0.062 0.000 1.083 620 S CA -0.832 57.406 58.200 0.065 0.000 0.978 620 S CB 2.199 65.443 63.200 0.073 0.000 1.073 620 S HN 0.813 nan 8.310 nan 0.000 0.491 621 R N 0.930 121.462 120.500 0.053 0.000 2.236 621 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 621 R C -0.239 176.092 176.300 0.052 0.000 1.036 621 R CA 0.378 56.508 56.100 0.051 0.000 1.001 621 R CB -0.178 30.145 30.300 0.039 0.000 0.896 621 R HN 0.596 nan 8.270 nan 0.000 0.464 622 D N 1.278 121.710 120.400 0.054 0.000 2.382 622 D HA 0.012 4.652 4.640 -0.000 0.000 0.240 622 D C 0.234 176.565 176.300 0.051 0.000 1.146 622 D CA 0.408 54.443 54.000 0.059 0.000 0.897 622 D CB 1.172 42.015 40.800 0.071 0.000 1.197 622 D HN 0.081 nan 8.370 nan 0.000 0.432 623 S N 0.786 116.523 115.700 0.062 0.000 2.608 623 S HA 0.590 5.060 4.470 -0.000 0.000 0.291 623 S C -0.078 174.527 174.600 0.010 0.000 1.146 623 S CA -0.961 57.274 58.200 0.059 0.000 1.043 623 S CB 1.063 64.312 63.200 0.082 0.000 1.037 623 S HN 0.327 nan 8.310 nan 0.000 0.520 624 L N 1.786 122.984 121.223 -0.041 0.000 2.334 624 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 624 L C -2.341 174.561 176.870 0.054 0.000 1.075 624 L CA -2.542 52.205 54.840 -0.156 0.000 0.804 624 L CB 0.927 42.691 42.059 -0.493 0.000 1.174 624 L HN 0.452 nan 8.230 nan 0.000 0.438 625 P HA 0.005 nan 4.420 nan 0.000 0.262 625 P C 0.733 178.110 177.300 0.128 0.000 1.182 625 P CA 0.924 64.122 63.100 0.164 0.000 0.761 625 P CB 0.669 32.507 31.700 0.229 0.000 0.795 626 G N 2.101 110.903 108.800 0.003 0.000 2.241 626 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 626 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 626 G C 0.081 174.679 174.900 -0.504 0.000 0.998 626 G CA -0.195 44.766 45.100 -0.233 0.000 0.621 626 G HN 0.509 nan 8.290 nan 0.000 0.519 627 Y N 0.684 121.056 120.300 0.120 0.000 2.629 627 Y HA 0.495 5.045 4.550 -0.000 0.000 0.282 627 Y C 1.357 177.358 175.900 0.168 0.000 0.994 627 Y CA -0.248 57.983 58.100 0.218 0.000 1.126 627 Y CB 0.579 39.143 38.460 0.174 0.000 1.187 627 Y HN 0.202 nan 8.280 nan 0.000 0.600 628 E N -0.419 119.854 120.200 0.121 0.000 2.265 628 E HA -0.129 4.220 4.350 -0.000 0.000 0.196 628 E C 1.802 178.358 176.600 -0.073 0.000 0.996 628 E CA 1.345 57.767 56.400 0.036 0.000 0.832 628 E CB 0.034 29.736 29.700 0.004 0.000 0.756 628 E HN 0.214 nan 8.360 nan 0.000 0.491 629 S N -0.263 115.282 115.700 -0.258 0.000 2.555 629 S HA 0.058 4.528 4.470 -0.000 0.000 0.230 629 S C -0.091 174.087 174.600 -0.703 0.000 0.978 629 S CA 0.427 58.263 58.200 -0.607 0.000 0.934 629 S CB -0.030 62.569 63.200 -1.001 0.000 0.766 629 S HN 0.086 nan 8.310 nan 0.000 0.533 630 F N -0.050 119.937 119.950 0.062 0.000 2.611 630 F HA 0.662 5.188 4.527 -0.000 0.000 0.324 630 F C 0.985 176.798 175.800 0.023 0.000 1.061 630 F CA -1.359 56.666 58.000 0.042 0.000 0.954 630 F CB 0.355 39.381 39.000 0.043 0.000 1.301 630 F HN -0.049 nan 8.300 nan 0.000 0.482 631 G N -0.305 108.625 108.800 0.216 0.000 2.516 631 G HA2 0.498 4.458 3.960 -0.000 0.000 0.276 631 G HA3 0.498 4.458 3.960 -0.000 0.000 0.276 631 G C -1.090 173.857 174.900 0.078 0.000 1.390 631 G CA -0.385 44.786 45.100 0.118 0.000 1.050 631 G HN 0.524 nan 8.290 nan 0.000 0.519 632 T N 0.378 114.964 114.554 0.053 0.000 2.841 632 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 632 T C -0.044 174.698 174.700 0.070 0.000 0.991 632 T CA -0.114 62.002 62.100 0.027 0.000 0.966 632 T CB 1.209 70.091 68.868 0.023 0.000 0.962 632 T HN 0.311 nan 8.240 nan 0.000 0.438 633 I N 3.097 123.697 120.570 0.050 0.000 2.371 633 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 633 I C -0.271 175.894 176.117 0.081 0.000 1.028 633 I CA -0.674 60.677 61.300 0.084 0.000 1.345 633 I CB 1.119 39.129 38.000 0.016 0.000 1.407 633 I HN 0.237 nan 8.210 nan 0.000 0.501 634 V N 8.000 127.963 119.914 0.082 0.000 2.357 634 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 634 V C 0.052 176.104 176.094 -0.071 0.000 1.018 634 V CA -0.432 61.834 62.300 -0.057 0.000 0.841 634 V CB 1.442 33.270 31.823 0.009 0.000 0.991 634 V HN 0.469 nan 8.190 nan 0.000 0.437 635 I N 4.100 124.551 120.570 -0.199 0.000 2.354 635 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 635 I C 0.106 176.012 176.117 -0.352 0.000 0.989 635 I CA -0.063 61.088 61.300 -0.249 0.000 1.188 635 I CB 1.955 39.756 38.000 -0.332 0.000 1.342 635 I HN 0.509 nan 8.210 nan 0.000 0.457 636 T N 5.232 119.578 114.554 -0.347 0.000 2.792 636 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 636 T C -0.879 173.624 174.700 -0.328 0.000 0.990 636 T CA -0.499 61.448 62.100 -0.254 0.000 0.960 636 T CB 0.609 69.399 68.868 -0.131 0.000 0.939 636 T HN 0.136 nan 8.240 nan 0.000 0.439 637 Y N 1.256 121.536 120.300 -0.033 0.000 2.360 637 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 637 Y C 0.691 176.550 175.900 -0.069 0.000 1.039 637 Y CA -0.962 57.120 58.100 -0.029 0.000 1.109 637 Y CB 1.937 40.496 38.460 0.165 0.000 1.201 637 Y HN 0.575 nan 8.280 nan 0.000 0.458 638 S N 5.329 121.090 115.700 0.102 0.000 2.542 638 S HA 0.570 5.040 4.470 -0.000 0.000 0.245 638 S C -1.208 173.402 174.600 0.015 0.000 1.325 638 S CA -0.818 57.395 58.200 0.021 0.000 1.176 638 S CB -0.322 62.888 63.200 0.016 0.000 1.045 638 S HN 0.498 nan 8.310 nan 0.000 0.481 639 M N 3.761 123.305 119.600 -0.092 0.000 2.336 639 M HA 0.494 4.973 4.480 -0.000 0.000 0.342 639 M C -0.046 176.213 176.300 -0.067 0.000 1.128 639 M CA -0.485 54.748 55.300 -0.111 0.000 1.016 639 M CB 1.360 33.742 32.600 -0.364 0.000 1.665 639 M HN 0.457 nan 8.290 nan 0.000 0.445 640 K N 1.246 121.642 120.400 -0.007 0.000 2.144 640 K HA 0.644 4.964 4.320 -0.000 0.000 0.270 640 K C 0.053 176.666 176.600 0.022 0.000 1.005 640 K CA -0.505 55.782 56.287 -0.000 0.000 0.932 640 K CB 1.188 33.693 32.500 0.007 0.000 1.021 640 K HN 0.832 nan 8.250 nan 0.000 0.462 641 A N 1.515 124.300 122.820 -0.058 0.000 2.507 641 A HA 0.448 4.768 4.320 -0.000 0.000 0.235 641 A C 0.499 177.857 177.584 -0.375 0.000 1.070 641 A CA 0.749 52.666 52.037 -0.201 0.000 0.768 641 A CB 0.133 19.024 19.000 -0.181 0.000 1.011 641 A HN 0.843 nan 8.150 nan 0.000 0.502 642 G N -0.465 107.749 108.800 -0.977 0.000 2.634 642 G HA2 0.528 4.488 3.960 -0.000 0.000 0.309 642 G HA3 0.528 4.488 3.960 -0.000 0.000 0.309 642 G C -1.396 172.942 174.900 -0.936 0.000 1.299 642 G CA -0.608 43.996 45.100 -0.826 0.000 0.798 642 G HN 0.580 nan 8.290 nan 0.000 0.490 643 I N 0.911 121.244 120.570 -0.394 0.000 2.465 643 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 643 I C 0.193 176.405 176.117 0.157 0.000 1.014 643 I CA -0.669 60.551 61.300 -0.134 0.000 1.093 643 I CB 1.377 39.343 38.000 -0.056 0.000 1.267 643 I HN 0.548 nan 8.210 nan 0.000 0.431 644 Q N 3.204 123.160 119.800 0.260 0.000 2.315 644 Q HA 0.145 4.485 4.340 -0.000 0.000 0.289 644 Q C 0.595 176.790 176.000 0.326 0.000 1.044 644 Q CA 0.301 56.347 55.803 0.404 0.000 0.920 644 Q CB 0.862 29.756 28.738 0.260 0.000 1.214 644 Q HN 0.781 nan 8.270 nan 0.000 0.392 645 T N -1.530 113.268 114.554 0.407 0.000 2.852 645 T HA 0.155 4.505 4.350 -0.000 0.000 0.281 645 T C 0.862 175.569 174.700 0.012 0.000 0.993 645 T CA -0.853 61.298 62.100 0.086 0.000 0.933 645 T CB 0.767 69.600 68.868 -0.059 0.000 1.187 645 T HN 0.469 nan 8.240 nan 0.000 0.559 646 E N 0.055 120.236 120.200 -0.033 0.000 2.472 646 E HA -0.043 4.307 4.350 -0.000 0.000 0.200 646 E C 1.504 178.060 176.600 -0.075 0.000 1.046 646 E CA 0.530 56.911 56.400 -0.032 0.000 0.871 646 E CB -0.099 29.586 29.700 -0.026 0.000 0.806 646 E HN 0.592 nan 8.360 nan 0.000 0.533 647 E N -0.254 119.836 120.200 -0.184 0.000 2.435 647 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 647 E C 0.085 176.569 176.600 -0.193 0.000 1.029 647 E CA 0.391 56.657 56.400 -0.222 0.000 0.865 647 E CB 0.014 29.532 29.700 -0.303 0.000 0.833 647 E HN 0.448 nan 8.360 nan 0.000 0.510 648 H N -0.923 118.147 119.070 0.000 0.000 2.517 648 H HA 0.168 4.724 4.556 -0.000 0.000 0.346 648 H C -1.487 173.842 175.328 0.003 0.000 1.222 648 H CA -2.151 53.894 56.048 -0.006 0.000 1.314 648 H CB 1.161 30.920 29.762 -0.005 0.000 1.609 648 H HN -0.147 nan 8.280 nan 0.000 0.571 649 P HA -0.084 nan 4.420 nan 0.000 0.225 649 P C 0.035 177.374 177.300 0.065 0.000 1.156 649 P CA 1.221 64.367 63.100 0.077 0.000 0.787 649 P CB 0.403 32.137 31.700 0.057 0.000 0.802 650 N N -0.443 118.307 118.700 0.083 0.000 2.752 650 N HA 0.272 5.012 4.740 -0.000 0.000 0.260 650 N C -2.929 172.630 175.510 0.083 0.000 1.562 650 N CA -2.430 50.659 53.050 0.065 0.000 0.788 650 N CB 0.327 38.844 38.487 0.051 0.000 1.192 650 N HN -0.146 nan 8.380 nan 0.000 0.503 651 P HA 0.174 nan 4.420 nan 0.000 0.264 651 P C 0.864 178.203 177.300 0.065 0.000 1.183 651 P CA 0.851 64.001 63.100 0.084 0.000 0.763 651 P CB 0.646 32.377 31.700 0.053 0.000 0.807 652 G N 1.395 110.238 108.800 0.071 0.000 2.234 652 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.235 652 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.235 652 G C 0.213 175.134 174.900 0.034 0.000 0.997 652 G CA 0.149 45.274 45.100 0.043 0.000 0.623 652 G HN 0.681 nan 8.290 nan 0.000 0.514 653 K N 1.710 122.142 120.400 0.053 0.000 2.201 653 K HA 0.620 4.940 4.320 -0.000 0.000 0.278 653 K C 0.878 177.500 176.600 0.037 0.000 1.027 653 K CA -0.686 55.625 56.287 0.040 0.000 0.909 653 K CB 0.381 32.911 32.500 0.050 0.000 1.062 653 K HN 0.310 nan 8.250 nan 0.000 0.465 654 R N 2.951 123.438 120.500 -0.022 0.000 2.643 654 R HA 0.111 4.451 4.340 -0.000 0.000 0.270 654 R C -0.596 175.675 176.300 -0.049 0.000 1.061 654 R CA -0.050 55.981 56.100 -0.114 0.000 1.107 654 R CB 0.262 30.491 30.300 -0.117 0.000 0.999 654 R HN 0.677 nan 8.270 nan 0.000 0.460 655 Y N -0.150 120.106 120.300 -0.074 0.000 2.512 655 Y HA 0.603 5.153 4.550 -0.000 0.000 0.348 655 Y C -2.707 173.137 175.900 -0.094 0.000 0.990 655 Y CA -3.449 54.594 58.100 -0.094 0.000 1.033 655 Y CB 1.047 39.425 38.460 -0.136 0.000 1.259 655 Y HN 0.429 nan 8.280 nan 0.000 0.461 656 P HA 0.286 nan 4.420 nan 0.000 0.278 656 P C 0.089 177.410 177.300 0.036 0.000 1.266 656 P CA -0.110 62.982 63.100 -0.014 0.000 0.807 656 P CB 1.235 32.922 31.700 -0.022 0.000 1.094 657 G N 0.185 108.970 108.800 -0.025 0.000 2.599 657 G HA2 0.555 4.514 3.960 -0.000 0.000 0.264 657 G HA3 0.555 4.514 3.960 -0.000 0.000 0.264 657 G C -0.102 174.738 174.900 -0.100 0.000 1.200 657 G CA -0.698 44.375 45.100 -0.046 0.000 0.896 657 G HN 0.674 nan 8.290 nan 0.000 0.536 658 I N -3.022 117.442 120.570 -0.176 0.000 3.074 658 I HA 0.771 4.941 4.170 -0.000 0.000 0.310 658 I C -1.460 174.530 176.117 -0.212 0.000 1.153 658 I CA -1.378 59.791 61.300 -0.219 0.000 0.993 658 I CB 2.554 40.348 38.000 -0.345 0.000 1.237 658 I HN 0.325 nan 8.210 nan 0.000 0.443 659 Q N 3.228 122.935 119.800 -0.154 0.000 2.347 659 Q HA 0.682 5.022 4.340 -0.000 0.000 0.271 659 Q C -1.319 174.647 176.000 -0.057 0.000 1.064 659 Q CA -0.704 55.044 55.803 -0.092 0.000 0.800 659 Q CB 2.463 31.175 28.738 -0.042 0.000 1.304 659 Q HN 0.452 nan 8.270 nan 0.000 0.438 660 R N 0.841 121.357 120.500 0.027 0.000 2.698 660 R HA 0.766 5.106 4.340 -0.000 0.000 0.275 660 R C -1.013 175.409 176.300 0.203 0.000 1.001 660 R CA -0.729 55.456 56.100 0.143 0.000 0.896 660 R CB 2.277 32.696 30.300 0.197 0.000 1.218 660 R HN 0.647 nan 8.270 nan 0.000 0.462 661 T N 0.758 115.403 114.554 0.153 0.000 2.861 661 T HA 0.737 5.087 4.350 -0.000 0.000 0.287 661 T C -0.808 173.839 174.700 -0.088 0.000 1.003 661 T CA -0.572 61.510 62.100 -0.029 0.000 0.977 661 T CB 1.978 70.777 68.868 -0.115 0.000 0.996 661 T HN 0.663 nan 8.240 nan 0.000 0.448 662 A N 2.541 125.232 122.820 -0.216 0.000 2.423 662 A HA 0.901 5.221 4.320 -0.000 0.000 0.304 662 A C -1.893 175.411 177.584 -0.467 0.000 1.104 662 A CA -0.749 51.199 52.037 -0.148 0.000 0.757 662 A CB 1.153 20.312 19.000 0.264 0.000 1.313 662 A HN 0.789 nan 8.150 nan 0.000 0.423 663 Y N -0.223 120.136 120.300 0.098 0.000 2.462 663 Y HA 0.702 5.252 4.550 -0.000 0.000 0.346 663 Y C -0.260 175.688 175.900 0.080 0.000 0.976 663 Y CA -0.556 57.579 58.100 0.059 0.000 1.044 663 Y CB 2.091 40.574 38.460 0.038 0.000 1.230 663 Y HN 0.570 nan 8.280 nan 0.000 0.455 664 L N 4.438 125.723 121.223 0.103 0.000 2.376 664 L HA 0.616 4.955 4.340 -0.000 0.000 0.258 664 L C -2.679 174.077 176.870 -0.189 0.000 1.013 664 L CA -2.405 52.435 54.840 -0.000 0.000 0.822 664 L CB 3.096 45.147 42.059 -0.014 0.000 1.388 664 L HN 0.346 nan 8.230 nan 0.000 0.413 665 P HA 0.039 nan 4.420 nan 0.000 0.275 665 P C -1.060 176.068 177.300 -0.287 0.000 1.227 665 P CA -0.160 62.697 63.100 -0.404 0.000 0.781 665 P CB 0.936 32.110 31.700 -0.878 0.000 0.906 666 D N 2.799 123.117 120.400 -0.137 0.000 2.713 666 D HA 0.047 4.687 4.640 -0.000 0.000 0.229 666 D C -0.061 176.117 176.300 -0.203 0.000 1.136 666 D CA -0.119 53.824 54.000 -0.095 0.000 1.010 666 D CB -0.955 39.867 40.800 0.036 0.000 1.084 666 D HN 0.268 nan 8.370 nan 0.000 0.495 667 N N -0.509 117.892 118.700 -0.499 0.000 2.653 667 N HA 0.188 4.927 4.740 -0.000 0.000 0.294 667 N C 0.878 176.156 175.510 -0.387 0.000 1.305 667 N CA -0.800 51.790 53.050 -0.767 0.000 0.827 667 N CB 0.871 38.362 38.487 -1.661 0.000 1.415 667 N HN -0.089 nan 8.380 nan 0.000 0.546 668 K N -0.169 120.056 120.400 -0.293 0.000 2.032 668 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 668 K C 1.447 177.947 176.600 -0.165 0.000 1.048 668 K CA 1.673 57.863 56.287 -0.162 0.000 0.927 668 K CB -0.090 32.354 32.500 -0.094 0.000 0.712 668 K HN 0.698 nan 8.250 nan 0.000 0.441 669 E N -0.908 119.179 120.200 -0.188 0.000 2.106 669 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 669 E C 1.891 178.381 176.600 -0.183 0.000 0.984 669 E CA 1.113 57.419 56.400 -0.157 0.000 0.806 669 E CB -0.152 29.472 29.700 -0.126 0.000 0.750 669 E HN 0.508 nan 8.360 nan 0.000 0.458 670 G N 0.746 109.396 108.800 -0.251 0.000 2.418 670 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 670 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 670 G C 1.605 176.394 174.900 -0.184 0.000 1.158 670 G CA 0.498 45.459 45.100 -0.232 0.000 0.771 670 G HN 0.153 nan 8.290 nan 0.000 0.545 671 R N 0.021 120.411 120.500 -0.184 0.000 2.115 671 R HA -0.007 4.333 4.340 -0.000 0.000 0.230 671 R C 2.455 178.670 176.300 -0.141 0.000 1.111 671 R CA 1.297 57.297 56.100 -0.165 0.000 0.976 671 R CB -0.135 30.081 30.300 -0.140 0.000 0.870 671 R HN 0.259 nan 8.270 nan 0.000 0.445 672 K N 0.949 121.276 120.400 -0.122 0.000 2.057 672 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 672 K C 1.807 178.354 176.600 -0.089 0.000 1.049 672 K CA 1.262 57.492 56.287 -0.095 0.000 0.931 672 K CB -0.330 32.120 32.500 -0.085 0.000 0.714 672 K HN -0.074 nan 8.250 nan 0.000 0.440 673 V N 1.198 121.048 119.914 -0.108 0.000 2.343 673 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 673 V C 2.277 178.324 176.094 -0.078 0.000 1.051 673 V CA 1.720 63.957 62.300 -0.105 0.000 1.036 673 V CB -0.564 31.176 31.823 -0.138 0.000 0.654 673 V HN 0.379 nan 8.190 nan 0.000 0.451 674 L N 0.922 122.086 121.223 -0.099 0.000 2.012 674 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 674 L C 2.611 179.499 176.870 0.029 0.000 1.073 674 L CA 2.631 57.420 54.840 -0.085 0.000 0.748 674 L CB -0.796 41.126 42.059 -0.228 0.000 0.891 674 L HN 0.242 nan 8.230 nan 0.000 0.431 675 K N -0.575 119.811 120.400 -0.023 0.000 2.057 675 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 675 K C 2.190 178.837 176.600 0.078 0.000 1.049 675 K CA 1.639 57.938 56.287 0.020 0.000 0.931 675 K CB -0.745 31.729 32.500 -0.043 0.000 0.714 675 K HN 0.614 nan 8.250 nan 0.000 0.440 676 L N 0.246 121.489 121.223 0.032 0.000 2.083 676 L HA -0.065 4.274 4.340 -0.000 0.000 0.209 676 L C 2.599 179.514 176.870 0.074 0.000 1.083 676 L CA 1.389 56.251 54.840 0.037 0.000 0.752 676 L CB -0.464 41.590 42.059 -0.008 0.000 0.899 676 L HN 0.213 nan 8.230 nan 0.000 0.433 677 L N -1.828 119.437 121.223 0.071 0.000 2.093 677 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 677 L C 2.566 179.522 176.870 0.143 0.000 1.085 677 L CA 1.304 56.206 54.840 0.104 0.000 0.755 677 L CB -0.584 41.524 42.059 0.083 0.000 0.904 677 L HN 0.147 nan 8.230 nan 0.000 0.435 678 Y N 0.384 120.743 120.300 0.100 0.000 2.165 678 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 678 Y C 2.851 178.854 175.900 0.171 0.000 1.155 678 Y CA 1.540 59.719 58.100 0.132 0.000 1.164 678 Y CB -0.173 38.316 38.460 0.050 0.000 0.978 678 Y HN 0.034 nan 8.280 nan 0.000 0.513 679 R N -0.559 120.099 120.500 0.264 0.000 2.073 679 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 679 R C 2.522 178.916 176.300 0.157 0.000 1.134 679 R CA 1.170 57.377 56.100 0.179 0.000 0.952 679 R CB -0.676 29.690 30.300 0.111 0.000 0.850 679 R HN 0.328 nan 8.270 nan 0.000 0.433 680 A N 0.695 123.603 122.820 0.145 0.000 1.902 680 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 680 A C 1.981 179.646 177.584 0.134 0.000 1.181 680 A CA 1.168 53.273 52.037 0.113 0.000 0.623 680 A CB -0.647 18.412 19.000 0.097 0.000 0.818 680 A HN 0.348 nan 8.150 nan 0.000 0.443 681 F N 0.839 120.826 119.950 0.062 0.000 2.134 681 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 681 F C 1.925 177.779 175.800 0.090 0.000 1.097 681 F CA 2.074 60.118 58.000 0.073 0.000 1.264 681 F CB -0.221 38.834 39.000 0.091 0.000 1.001 681 F HN 0.352 nan 8.300 nan 0.000 0.479 682 D N -0.240 120.325 120.400 0.275 0.000 2.178 682 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 682 D C 1.664 177.996 176.300 0.054 0.000 0.980 682 D CA 1.297 55.403 54.000 0.176 0.000 0.842 682 D CB -0.150 40.770 40.800 0.201 0.000 0.948 682 D HN 0.442 nan 8.370 nan 0.000 0.472 683 Q N -0.417 119.406 119.800 0.038 0.000 2.280 683 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 683 Q C -0.192 175.783 176.000 -0.042 0.000 0.903 683 Q CA -0.027 55.778 55.803 0.004 0.000 0.948 683 Q CB 0.485 29.235 28.738 0.021 0.000 1.058 683 Q HN 0.056 nan 8.270 nan 0.000 0.493 684 K N -0.274 120.059 120.400 -0.113 0.000 3.117 684 K HA -0.197 4.122 4.320 -0.000 0.000 0.269 684 K C 0.230 176.763 176.600 -0.111 0.000 1.098 684 K CA 0.609 56.796 56.287 -0.167 0.000 0.785 684 K CB -2.042 30.391 32.500 -0.112 0.000 1.242 684 K HN 0.356 nan 8.250 nan 0.000 0.491 685 L N -0.585 120.585 121.223 -0.088 0.000 2.638 685 L HA 0.149 4.488 4.340 -0.000 0.000 0.232 685 L C 1.997 178.827 176.870 -0.068 0.000 1.099 685 L CA -0.326 54.485 54.840 -0.048 0.000 0.883 685 L CB 0.015 42.067 42.059 -0.011 0.000 1.136 685 L HN 0.100 nan 8.230 nan 0.000 0.492 686 I N -0.153 120.339 120.570 -0.130 0.000 2.286 686 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 686 I C 0.749 176.535 176.117 -0.553 0.000 1.104 686 I CA 1.454 62.575 61.300 -0.299 0.000 1.397 686 I CB -0.368 37.392 38.000 -0.400 0.000 1.072 686 I HN -0.018 nan 8.210 nan 0.000 0.417 687 F N -0.779 119.070 119.950 -0.168 0.000 2.598 687 F HA 0.519 5.046 4.527 -0.000 0.000 0.327 687 F C 0.528 176.226 175.800 -0.170 0.000 1.057 687 F CA -0.578 57.286 58.000 -0.226 0.000 0.957 687 F CB 1.626 40.409 39.000 -0.362 0.000 1.278 687 F HN -0.358 nan 8.300 nan 0.000 0.484 688 T N -0.038 114.542 114.554 0.043 0.000 2.716 688 T HA 0.729 5.078 4.350 -0.000 0.000 0.286 688 T C -1.810 172.782 174.700 -0.181 0.000 1.052 688 T CA -0.516 61.567 62.100 -0.028 0.000 1.024 688 T CB 1.506 70.387 68.868 0.021 0.000 1.349 688 T HN 0.297 nan 8.240 nan 0.000 0.525 689 V N 1.633 121.384 119.914 -0.273 0.000 2.459 689 V HA 0.853 4.973 4.120 -0.000 0.000 0.295 689 V C 0.896 176.880 176.094 -0.183 0.000 1.029 689 V CA 0.499 62.536 62.300 -0.439 0.000 0.874 689 V CB 0.714 31.969 31.823 -0.946 0.000 0.985 689 V HN 1.258 nan 8.190 nan 0.000 0.438 690 G N 3.216 111.946 108.800 -0.118 0.000 2.552 690 G HA2 0.204 4.164 3.960 -0.000 0.000 0.137 690 G HA3 0.204 4.164 3.960 -0.000 0.000 0.137 690 G C -1.869 173.076 174.900 0.074 0.000 1.135 690 G CA -0.459 44.645 45.100 0.007 0.000 1.047 690 G HN 0.532 nan 8.290 nan 0.000 0.501 691 Y N 1.783 122.073 120.300 -0.016 0.000 2.326 691 Y HA 0.732 5.281 4.550 -0.000 0.000 0.337 691 Y C 0.147 176.054 175.900 0.012 0.000 1.023 691 Y CA -0.860 57.239 58.100 -0.001 0.000 1.143 691 Y CB 1.865 40.331 38.460 0.011 0.000 1.183 691 Y HN 0.554 nan 8.280 nan 0.000 0.485 692 S N 6.526 121.958 115.700 -0.447 0.000 2.438 692 S HA 0.390 4.860 4.470 -0.000 0.000 0.316 692 S C 0.755 174.880 174.600 -0.791 0.000 1.084 692 S CA -0.706 57.206 58.200 -0.481 0.000 1.107 692 S CB 0.593 63.666 63.200 -0.211 0.000 0.981 692 S HN 0.971 nan 8.310 nan 0.000 0.466 693 R N 2.955 123.007 120.500 -0.746 0.000 2.120 693 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 693 R C 1.593 177.798 176.300 -0.158 0.000 1.123 693 R CA 1.470 57.306 56.100 -0.441 0.000 0.975 693 R CB -0.355 29.839 30.300 -0.178 0.000 0.866 693 R HN 0.587 nan 8.270 nan 0.000 0.446 694 V N 0.718 120.561 119.914 -0.118 0.000 3.129 694 V HA -0.067 4.053 4.120 -0.000 0.000 0.259 694 V C 1.837 177.911 176.094 -0.035 0.000 1.116 694 V CA 1.136 63.412 62.300 -0.040 0.000 1.127 694 V CB -0.179 31.633 31.823 -0.019 0.000 0.742 694 V HN 0.270 nan 8.190 nan 0.000 0.474 695 L N 0.373 121.558 121.223 -0.063 0.000 2.477 695 L HA 0.351 4.690 4.340 -0.000 0.000 0.220 695 L C 1.782 178.656 176.870 0.006 0.000 1.106 695 L CA 0.769 55.593 54.840 -0.027 0.000 0.851 695 L CB -0.405 41.634 42.059 -0.034 0.000 0.994 695 L HN 0.492 nan 8.230 nan 0.000 0.462 696 G N 1.619 110.422 108.800 0.005 0.000 2.305 696 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.287 696 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.287 696 G C 0.067 175.075 174.900 0.179 0.000 1.036 696 G CA 0.572 45.748 45.100 0.127 0.000 0.887 696 G HN 0.335 nan 8.290 nan 0.000 0.505 697 V N -3.817 116.183 119.914 0.143 0.000 3.181 697 V HA 0.982 5.101 4.120 -0.000 0.000 0.308 697 V C 0.316 176.534 176.094 0.207 0.000 1.214 697 V CA 0.092 62.490 62.300 0.163 0.000 1.053 697 V CB 1.585 33.453 31.823 0.075 0.000 1.069 697 V HN 1.305 nan 8.190 nan 0.000 0.441 698 S N -0.750 115.054 115.700 0.174 0.000 2.667 698 S HA 0.565 5.034 4.470 -0.000 0.000 0.292 698 S C -0.090 174.545 174.600 0.059 0.000 1.108 698 S CA 0.342 58.630 58.200 0.146 0.000 0.992 698 S CB 1.007 64.284 63.200 0.128 0.000 1.269 698 S HN 1.286 nan 8.310 nan 0.000 0.528 699 D N -0.508 119.911 120.400 0.032 0.000 2.837 699 D HA -0.119 4.521 4.640 -0.000 0.000 0.230 699 D C -0.028 176.273 176.300 0.002 0.000 1.152 699 D CA 1.168 55.179 54.000 0.019 0.000 0.736 699 D CB -2.244 38.584 40.800 0.045 0.000 1.084 699 D HN 0.844 nan 8.370 nan 0.000 0.429 700 V N -3.139 116.739 119.914 -0.061 0.000 3.001 700 V HA 0.620 4.739 4.120 -0.000 0.000 0.314 700 V C 0.632 176.586 176.094 -0.233 0.000 1.099 700 V CA -1.259 60.979 62.300 -0.104 0.000 0.989 700 V CB 2.501 34.277 31.823 -0.079 0.000 1.040 700 V HN 0.029 nan 8.190 nan 0.000 0.434 701 I N 3.571 123.966 120.570 -0.292 0.000 2.517 701 I HA 0.412 4.581 4.170 -0.000 0.000 0.285 701 I C 0.773 176.706 176.117 -0.307 0.000 1.106 701 I CA 0.520 61.584 61.300 -0.393 0.000 1.402 701 I CB 1.005 38.717 38.000 -0.481 0.000 1.399 701 I HN 1.020 nan 8.210 nan 0.000 0.535 702 T N 1.270 115.702 114.554 -0.205 0.000 2.930 702 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 702 T C -0.580 174.123 174.700 0.006 0.000 1.052 702 T CA -0.879 61.151 62.100 -0.117 0.000 1.017 702 T CB 1.020 69.865 68.868 -0.039 0.000 1.137 702 T HN 0.387 nan 8.240 nan 0.000 0.511 703 W N 1.027 122.368 121.300 0.068 0.000 2.123 703 W HA 0.309 4.969 4.660 -0.000 0.000 0.351 703 W C 1.436 177.919 176.519 -0.060 0.000 1.292 703 W CA -0.323 56.975 57.345 -0.078 0.000 1.263 703 W CB 0.312 29.711 29.460 -0.101 0.000 1.165 703 W HN 0.764 nan 8.180 nan 0.000 0.590 704 N N 1.634 120.432 118.700 0.163 0.000 2.660 704 N HA -0.012 4.728 4.740 -0.000 0.000 0.316 704 N C -0.773 174.790 175.510 0.088 0.000 1.774 704 N CA 0.063 53.164 53.050 0.087 0.000 0.946 704 N CB -0.274 38.228 38.487 0.025 0.000 1.322 704 N HN 0.519 nan 8.380 nan 0.000 0.492 705 D N 0.531 121.003 120.400 0.119 0.000 3.041 705 D HA -0.175 4.465 4.640 -0.000 0.000 0.220 705 D C -0.344 176.004 176.300 0.080 0.000 1.157 705 D CA 0.815 54.871 54.000 0.093 0.000 0.876 705 D CB -1.138 39.701 40.800 0.064 0.000 1.107 705 D HN 0.525 nan 8.370 nan 0.000 0.422 706 I N 1.193 121.822 120.570 0.098 0.000 2.437 706 I HA 0.123 4.293 4.170 -0.000 0.000 0.279 706 I C 0.428 176.605 176.117 0.100 0.000 1.028 706 I CA -0.832 60.517 61.300 0.081 0.000 1.142 706 I CB 1.132 39.187 38.000 0.091 0.000 1.266 706 I HN -0.088 nan 8.210 nan 0.000 0.461 707 H N 5.442 124.492 119.070 -0.032 0.000 2.764 707 H HA 0.318 4.874 4.556 -0.000 0.000 0.341 707 H C -1.030 174.245 175.328 -0.087 0.000 1.072 707 H CA 0.577 56.586 56.048 -0.065 0.000 1.444 707 H CB 0.462 30.244 29.762 0.034 0.000 1.458 707 H HN 0.429 nan 8.280 nan 0.000 0.572 708 H N 2.532 120.969 119.070 -1.055 0.000 2.622 708 H HA 0.335 4.891 4.556 -0.000 0.000 0.363 708 H C -0.372 174.461 175.328 -0.824 0.000 1.151 708 H CA -1.033 54.551 56.048 -0.773 0.000 1.184 708 H CB 1.181 30.383 29.762 -0.934 0.000 1.643 708 H HN 0.436 nan 8.280 nan 0.000 0.531 709 K N 1.839 121.979 120.400 -0.434 0.000 2.284 709 K HA 0.131 4.451 4.320 -0.000 0.000 0.287 709 K C 0.347 176.986 176.600 0.065 0.000 1.081 709 K CA -0.111 56.000 56.287 -0.293 0.000 0.910 709 K CB 0.582 32.836 32.500 -0.410 0.000 1.088 709 K HN 0.843 nan 8.250 nan 0.000 0.478 710 T N -2.024 112.593 114.554 0.105 0.000 3.069 710 T HA 0.082 4.432 4.350 -0.000 0.000 0.252 710 T C 0.779 175.697 174.700 0.362 0.000 1.053 710 T CA -0.314 61.931 62.100 0.240 0.000 0.964 710 T CB 0.288 69.244 68.868 0.147 0.000 1.005 710 T HN 0.227 nan 8.240 nan 0.000 0.532 711 S N -0.335 115.527 115.700 0.271 0.000 2.568 711 S HA 0.537 5.006 4.470 -0.000 0.000 0.293 711 S C 0.829 175.361 174.600 -0.113 0.000 1.089 711 S CA -0.933 57.329 58.200 0.104 0.000 0.945 711 S CB 1.770 65.040 63.200 0.118 0.000 1.077 711 S HN 0.278 nan 8.310 nan 0.000 0.485 712 R N 1.249 121.444 120.500 -0.507 0.000 2.062 712 R HA 0.157 4.496 4.340 -0.000 0.000 0.226 712 R C -0.152 175.794 176.300 -0.589 0.000 1.125 712 R CA 1.244 56.875 56.100 -0.781 0.000 0.966 712 R CB -0.053 29.498 30.300 -1.247 0.000 0.861 712 R HN 0.532 nan 8.270 nan 0.000 0.433 713 F N -1.869 118.079 119.950 -0.003 0.000 2.525 713 F HA 0.481 5.008 4.527 -0.000 0.000 0.346 713 F C 1.402 177.225 175.800 0.038 0.000 1.072 713 F CA -0.333 57.688 58.000 0.036 0.000 1.033 713 F CB 1.200 40.204 39.000 0.007 0.000 1.324 713 F HN 0.241 nan 8.300 nan 0.000 0.491 714 G N -0.363 108.588 108.800 0.252 0.000 2.194 714 G HA2 0.238 4.198 3.960 -0.000 0.000 0.236 714 G HA3 0.238 4.198 3.960 -0.000 0.000 0.236 714 G C 0.581 175.519 174.900 0.063 0.000 0.987 714 G CA 0.067 45.245 45.100 0.130 0.000 0.635 714 G HN 1.841 nan 8.290 nan 0.000 0.520 715 G N -0.200 108.634 108.800 0.056 0.000 2.752 715 G HA2 0.066 4.026 3.960 -0.000 0.000 0.234 715 G HA3 0.066 4.026 3.960 -0.000 0.000 0.234 715 G C -0.813 174.034 174.900 -0.088 0.000 1.367 715 G CA 0.400 45.494 45.100 -0.009 0.000 0.879 715 G HN 0.676 nan 8.290 nan 0.000 0.563 716 P HA -0.026 nan 4.420 nan 0.000 0.218 716 P C 1.532 178.655 177.300 -0.296 0.000 1.148 716 P CA 1.846 64.825 63.100 -0.203 0.000 0.822 716 P CB -0.013 31.589 31.700 -0.162 0.000 0.784 717 E N -0.680 119.398 120.200 -0.203 0.000 2.204 717 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 717 E C 1.030 177.502 176.600 -0.214 0.000 0.990 717 E CA 1.044 57.319 56.400 -0.208 0.000 0.821 717 E CB -0.214 29.430 29.700 -0.093 0.000 0.750 717 E HN 0.069 nan 8.360 nan 0.000 0.477 718 M N -0.060 119.470 119.600 -0.116 0.000 2.419 718 M HA 0.077 4.557 4.480 -0.000 0.000 0.252 718 M C -0.578 175.824 176.300 0.169 0.000 1.143 718 M CA -0.076 55.260 55.300 0.059 0.000 0.985 718 M CB -0.447 32.204 32.600 0.086 0.000 1.489 718 M HN 0.102 nan 8.290 nan 0.000 0.484 719 Y N -0.514 119.779 120.300 -0.011 0.000 3.589 719 Y HA -0.155 4.394 4.550 -0.000 0.000 0.218 719 Y C 0.954 176.780 175.900 -0.125 0.000 1.234 719 Y CA 0.616 58.687 58.100 -0.048 0.000 1.576 719 Y CB -2.236 36.206 38.460 -0.030 0.000 1.487 719 Y HN 0.383 nan 8.280 nan 0.000 0.616 720 G N -2.095 106.659 108.800 -0.077 0.000 3.176 720 G HA2 0.664 4.624 3.960 -0.000 0.000 0.272 720 G HA3 0.664 4.624 3.960 -0.000 0.000 0.272 720 G C -1.359 173.386 174.900 -0.258 0.000 1.349 720 G CA -1.043 43.997 45.100 -0.101 0.000 0.953 720 G HN 0.041 nan 8.290 nan 0.000 0.559 721 Y N 0.636 120.903 120.300 -0.055 0.000 2.496 721 Y HA 0.484 5.034 4.550 -0.000 0.000 0.331 721 Y C -1.721 174.208 175.900 0.048 0.000 1.140 721 Y CA -1.978 56.125 58.100 0.004 0.000 1.166 721 Y CB 2.071 40.540 38.460 0.014 0.000 1.249 721 Y HN 0.236 nan 8.280 nan 0.000 0.479 722 P HA 0.051 nan 4.420 nan 0.000 0.275 722 P C -0.954 176.403 177.300 0.095 0.000 1.228 722 P CA 0.072 63.295 63.100 0.205 0.000 0.786 722 P CB 1.258 33.028 31.700 0.116 0.000 0.927 723 D N 2.925 123.405 120.400 0.134 0.000 2.351 723 D HA 0.200 4.840 4.640 -0.000 0.000 0.235 723 D C -2.069 174.331 176.300 0.166 0.000 1.331 723 D CA -1.616 52.419 54.000 0.057 0.000 0.959 723 D CB 0.696 41.439 40.800 -0.095 0.000 1.432 723 D HN -0.011 nan 8.370 nan 0.000 0.544 724 P HA -0.054 nan 4.420 nan 0.000 0.225 724 P C 0.988 178.360 177.300 0.121 0.000 1.148 724 P CA 0.799 63.963 63.100 0.107 0.000 0.779 724 P CB 0.293 32.016 31.700 0.038 0.000 0.780 725 S N -3.320 112.438 115.700 0.097 0.000 2.540 725 S HA 0.030 4.500 4.470 -0.000 0.000 0.218 725 S C 1.689 176.328 174.600 0.065 0.000 0.977 725 S CA -0.540 57.697 58.200 0.062 0.000 0.918 725 S CB -1.021 62.192 63.200 0.022 0.000 0.806 725 S HN 0.029 nan 8.310 nan 0.000 0.496 726 Y N 2.870 123.181 120.300 0.019 0.000 2.114 726 Y HA 0.049 4.599 4.550 -0.000 0.000 0.284 726 Y C 1.740 177.644 175.900 0.008 0.000 1.143 726 Y CA 1.401 59.496 58.100 -0.008 0.000 1.135 726 Y CB -0.570 37.855 38.460 -0.058 0.000 0.980 726 Y HN 0.236 nan 8.280 nan 0.000 0.499 727 L N 0.436 121.537 121.223 -0.203 0.000 2.042 727 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 727 L C 2.831 179.540 176.870 -0.269 0.000 1.076 727 L CA 1.954 56.603 54.840 -0.319 0.000 0.749 727 L CB -1.197 40.800 42.059 -0.102 0.000 0.893 727 L HN 0.300 nan 8.230 nan 0.000 0.432 728 K N 0.693 121.006 120.400 -0.144 0.000 2.032 728 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 728 K C 2.146 178.658 176.600 -0.145 0.000 1.048 728 K CA 1.845 58.065 56.287 -0.112 0.000 0.927 728 K CB -0.983 31.485 32.500 -0.054 0.000 0.712 728 K HN 0.397 nan 8.250 nan 0.000 0.441 729 R N -0.125 120.273 120.500 -0.170 0.000 2.073 729 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 729 R C 2.268 178.452 176.300 -0.194 0.000 1.134 729 R CA 1.821 57.831 56.100 -0.149 0.000 0.952 729 R CB -0.735 29.503 30.300 -0.104 0.000 0.850 729 R HN 0.252 nan 8.270 nan 0.000 0.433 730 V N 1.469 121.163 119.914 -0.366 0.000 2.427 730 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 730 V C 1.964 177.930 176.094 -0.213 0.000 1.051 730 V CA 1.851 63.955 62.300 -0.328 0.000 1.048 730 V CB -0.289 31.200 31.823 -0.558 0.000 0.666 730 V HN 0.401 nan 8.190 nan 0.000 0.456 731 K N -0.383 119.893 120.400 -0.208 0.000 2.097 731 K HA -0.212 4.107 4.320 -0.000 0.000 0.206 731 K C 2.026 178.571 176.600 -0.092 0.000 1.049 731 K CA 1.972 58.180 56.287 -0.132 0.000 0.933 731 K CB -0.186 32.242 32.500 -0.120 0.000 0.717 731 K HN 0.604 nan 8.250 nan 0.000 0.442 732 E N 0.776 120.922 120.200 -0.090 0.000 2.106 732 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 732 E C 1.880 178.450 176.600 -0.049 0.000 0.984 732 E CA 0.968 57.331 56.400 -0.061 0.000 0.806 732 E CB 0.080 29.746 29.700 -0.056 0.000 0.750 732 E HN 0.345 nan 8.360 nan 0.000 0.458 733 E N 0.589 120.755 120.200 -0.056 0.000 2.106 733 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 733 E C 2.118 178.703 176.600 -0.026 0.000 0.984 733 E CA 0.614 56.994 56.400 -0.033 0.000 0.806 733 E CB 0.029 29.713 29.700 -0.026 0.000 0.750 733 E HN 0.199 nan 8.360 nan 0.000 0.458 734 L N 1.017 122.216 121.223 -0.040 0.000 2.027 734 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 734 L C 2.586 179.445 176.870 -0.018 0.000 1.074 734 L CA 1.158 55.983 54.840 -0.025 0.000 0.745 734 L CB -0.285 41.752 42.059 -0.036 0.000 0.898 734 L HN 0.017 nan 8.230 nan 0.000 0.433 735 K N 0.331 120.715 120.400 -0.026 0.000 2.103 735 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 735 K C 2.056 178.648 176.600 -0.013 0.000 1.048 735 K CA 1.449 57.724 56.287 -0.020 0.000 0.930 735 K CB -0.112 32.372 32.500 -0.026 0.000 0.716 735 K HN 0.309 nan 8.250 nan 0.000 0.444 736 A N 1.032 123.845 122.820 -0.013 0.000 2.019 736 A HA -0.107 4.212 4.320 -0.000 0.000 0.219 736 A C 1.551 179.133 177.584 -0.002 0.000 1.164 736 A CA 1.291 53.324 52.037 -0.007 0.000 0.644 736 A CB -0.119 18.877 19.000 -0.006 0.000 0.805 736 A HN 0.155 nan 8.150 nan 0.000 0.449 737 K N -1.309 119.090 120.400 -0.001 0.000 2.404 737 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 737 K C 1.109 177.711 176.600 0.003 0.000 1.023 737 K CA 0.707 56.996 56.287 0.003 0.000 1.094 737 K CB -0.021 32.483 32.500 0.007 0.000 0.841 737 K HN 0.764 nan 8.250 nan 0.000 0.523 738 G N 1.323 110.123 108.800 0.001 0.000 2.175 738 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 738 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 738 G C 0.001 174.903 174.900 0.004 0.000 0.982 738 G CA -0.370 44.731 45.100 0.002 0.000 0.641 738 G HN 0.176 nan 8.290 nan 0.000 0.527 739 I N 1.571 122.143 120.570 0.004 0.000 2.306 739 I HA 0.572 4.742 4.170 -0.000 0.000 0.288 739 I C 0.386 176.501 176.117 -0.003 0.000 1.036 739 I CA -0.206 61.098 61.300 0.007 0.000 1.221 739 I CB 0.864 38.874 38.000 0.016 0.000 1.385 739 I HN 0.301 nan 8.210 nan 0.000 0.472 740 E N 0.000 120.198 120.200 -0.004 0.000 2.725 740 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 740 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 740 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 740 E HN 0.000 nan 8.360 nan 0.000 0.440