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 1p2c_1_C DATA FIRST_RESID 601 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 601 K HA 0.000 nan 4.320 nan 0.000 0.191 601 K C 0.000 176.612 176.600 0.021 0.000 0.988 601 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 601 K CB 0.000 32.412 32.500 -0.146 0.000 1.064 602 V N 5.398 125.312 119.914 0.000 0.000 2.318 602 V HA 0.357 4.477 4.120 0.000 0.000 0.271 602 V C -0.002 176.131 176.094 0.065 0.000 1.030 602 V CA -0.506 61.850 62.300 0.093 0.000 0.844 602 V CB -0.084 31.788 31.823 0.082 0.000 1.015 602 V HN 0.566 nan 8.190 nan 0.000 0.460 603 F N 2.596 122.578 119.950 0.053 0.000 2.490 603 F HA 0.499 5.026 4.527 0.000 0.000 0.336 603 F C 1.342 177.107 175.800 -0.060 0.000 1.178 603 F CA 0.871 58.847 58.000 -0.040 0.000 1.301 603 F CB 0.705 39.623 39.000 -0.138 0.000 1.175 603 F HN 0.521 nan 8.300 nan 0.000 0.593 604 G N 1.459 110.318 108.800 0.098 0.000 2.412 604 G HA2 0.296 4.256 3.960 0.000 0.000 0.318 604 G HA3 0.296 4.256 3.960 0.000 0.000 0.318 604 G C 0.549 175.357 174.900 -0.154 0.000 1.146 604 G CA -0.648 44.471 45.100 0.030 0.000 0.882 604 G HN 0.759 nan 8.290 nan 0.000 0.501 605 R N 0.326 120.749 120.500 -0.129 0.000 2.097 605 R HA -0.160 4.180 4.340 0.000 0.000 0.236 605 R C 2.298 178.523 176.300 -0.126 0.000 1.135 605 R CA 2.419 58.390 56.100 -0.214 0.000 0.934 605 R CB -0.722 29.690 30.300 0.187 0.000 0.846 605 R HN 0.534 nan 8.270 nan 0.000 0.431 606 c N 0.600 119.193 118.600 -0.012 0.000 2.435 606 c HA -0.027 4.543 4.570 0.000 0.000 0.279 606 c C 2.538 176.630 174.090 0.004 0.000 1.321 606 c CA 0.738 57.072 56.329 0.009 0.000 1.752 606 c CB -0.841 41.686 42.510 0.028 0.000 1.959 606 c HN 0.660 nan 8.230 nan 0.000 0.500 607 E N 0.494 120.706 120.200 0.019 0.000 2.047 607 E HA -0.178 4.172 4.350 0.000 0.000 0.191 607 E C 2.192 178.857 176.600 0.108 0.000 0.987 607 E CA 0.847 57.303 56.400 0.094 0.000 0.799 607 E CB -0.198 29.588 29.700 0.143 0.000 0.752 607 E HN 0.591 nan 8.360 nan 0.000 0.449 608 L N 0.373 121.585 121.223 -0.018 0.000 2.056 608 L HA -0.120 4.220 4.340 0.000 0.000 0.207 608 L C 2.479 179.212 176.870 -0.230 0.000 1.078 608 L CA 1.368 56.013 54.840 -0.326 0.000 0.749 608 L CB -0.555 41.136 42.059 -0.613 0.000 0.901 608 L HN 0.222 nan 8.230 nan 0.000 0.433 609 A N 0.009 122.746 122.820 -0.137 0.000 1.883 609 A HA -0.230 4.090 4.320 0.000 0.000 0.217 609 A C 2.452 180.019 177.584 -0.028 0.000 1.186 609 A CA 1.917 53.924 52.037 -0.051 0.000 0.624 609 A CB -0.821 18.186 19.000 0.013 0.000 0.822 609 A HN 0.550 nan 8.150 nan 0.000 0.444 610 A N -0.291 122.523 122.820 -0.010 0.000 1.902 610 A HA 0.150 4.470 4.320 0.000 0.000 0.217 610 A C 2.517 180.109 177.584 0.013 0.000 1.181 610 A CA 2.214 54.257 52.037 0.010 0.000 0.623 610 A CB -1.033 17.983 19.000 0.027 0.000 0.818 610 A HN 1.103 nan 8.150 nan 0.000 0.443 611 A N -0.782 122.044 122.820 0.010 0.000 1.898 611 A HA -0.083 4.237 4.320 0.000 0.000 0.216 611 A C 2.250 179.867 177.584 0.055 0.000 1.181 611 A CA 1.756 53.823 52.037 0.050 0.000 0.620 611 A CB -0.499 18.502 19.000 0.002 0.000 0.819 611 A HN 0.524 nan 8.150 nan 0.000 0.442 612 M N -0.986 118.560 119.600 -0.090 0.000 2.229 612 M HA -0.114 4.366 4.480 0.000 0.000 0.264 612 M C 2.230 178.484 176.300 -0.075 0.000 1.063 612 M CA 1.790 57.009 55.300 -0.135 0.000 1.114 612 M CB -0.192 32.297 32.600 -0.185 0.000 1.387 612 M HN 0.490 nan 8.290 nan 0.000 0.420 613 K N 0.540 120.920 120.400 -0.034 0.000 2.025 613 K HA -0.128 4.192 4.320 0.000 0.000 0.207 613 K C 1.964 178.545 176.600 -0.031 0.000 1.049 613 K CA 1.294 57.569 56.287 -0.021 0.000 0.933 613 K CB 0.021 32.522 32.500 0.002 0.000 0.714 613 K HN 0.198 nan 8.250 nan 0.000 0.438 614 R N -0.564 119.921 120.500 -0.026 0.000 2.159 614 R HA -0.130 4.210 4.340 0.000 0.000 0.237 614 R C 1.265 177.443 176.300 -0.204 0.000 1.131 614 R CA 1.410 57.454 56.100 -0.092 0.000 0.982 614 R CB -0.227 30.019 30.300 -0.090 0.000 0.868 614 R HN 0.388 nan 8.270 nan 0.000 0.453 615 H N -1.377 117.617 119.070 -0.127 0.000 2.526 615 H HA 0.179 4.735 4.556 0.000 0.000 0.274 615 H C 0.911 176.127 175.328 -0.187 0.000 0.999 615 H CA 0.612 56.563 56.048 -0.162 0.000 1.157 615 H CB 0.777 30.411 29.762 -0.213 0.000 1.407 615 H HN 0.398 nan 8.280 nan 0.000 0.568 616 G N 0.541 109.295 108.800 -0.077 0.000 2.147 616 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 616 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 616 G C 0.853 175.697 174.900 -0.092 0.000 1.005 616 G CA 0.424 45.492 45.100 -0.053 0.000 0.713 616 G HN 0.456 nan 8.290 nan 0.000 0.515 617 L N -0.188 120.896 121.223 -0.231 0.000 2.446 617 L HA 0.175 4.515 4.340 0.000 0.000 0.219 617 L C 1.224 178.013 176.870 -0.135 0.000 1.116 617 L CA 0.120 54.678 54.840 -0.471 0.000 0.844 617 L CB 0.082 41.583 42.059 -0.931 0.000 0.970 617 L HN 0.224 nan 8.230 nan 0.000 0.457 618 D N 1.406 121.808 120.400 0.003 0.000 2.349 618 D HA -0.070 4.570 4.640 0.000 0.000 0.266 618 D C 0.482 176.880 176.300 0.164 0.000 1.293 618 D CA 0.458 54.528 54.000 0.117 0.000 0.926 618 D CB -0.012 40.835 40.800 0.078 0.000 1.090 618 D HN 0.094 nan 8.370 nan 0.000 0.502 619 N N 3.020 121.879 118.700 0.264 0.000 2.815 619 N HA -0.287 4.453 4.740 0.000 0.000 0.249 619 N C -1.305 174.343 175.510 0.229 0.000 1.114 619 N CA 0.251 53.438 53.050 0.229 0.000 0.717 619 N CB -2.072 36.487 38.487 0.121 0.000 1.074 619 N HN 0.454 nan 8.380 nan 0.000 0.555 620 Y N 1.768 122.209 120.300 0.235 0.000 2.480 620 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 620 Y C 1.376 177.463 175.900 0.311 0.000 1.031 620 Y CA 0.535 58.740 58.100 0.176 0.000 1.295 620 Y CB 0.276 38.744 38.460 0.014 0.000 1.162 620 Y HN 0.267 nan 8.280 nan 0.000 0.523 621 R N 4.462 124.806 120.500 -0.261 0.000 3.422 621 R HA -0.218 4.122 4.340 0.000 0.000 0.267 621 R C 0.851 177.114 176.300 -0.062 0.000 1.074 621 R CA 0.864 56.891 56.100 -0.123 0.000 0.718 621 R CB -1.630 28.690 30.300 0.033 0.000 1.157 621 R HN 1.453 nan 8.270 nan 0.000 0.440 622 G N -1.616 107.142 108.800 -0.070 0.000 2.162 622 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 622 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 622 G C -0.415 174.362 174.900 -0.205 0.000 0.976 622 G CA 0.547 45.550 45.100 -0.161 0.000 0.655 622 G HN 0.401 nan 8.290 nan 0.000 0.533 623 Y N 2.221 122.623 120.300 0.170 0.000 2.369 623 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 623 Y C 1.185 177.251 175.900 0.277 0.000 0.961 623 Y CA -0.515 57.684 58.100 0.166 0.000 1.186 623 Y CB 1.152 39.637 38.460 0.043 0.000 1.139 623 Y HN 0.392 nan 8.280 nan 0.000 0.494 624 S N 2.240 118.132 115.700 0.319 0.000 2.569 624 S HA -0.050 4.420 4.470 0.000 0.000 0.274 624 S C 1.243 176.064 174.600 0.369 0.000 1.353 624 S CA -0.665 57.705 58.200 0.282 0.000 1.023 624 S CB 0.677 64.000 63.200 0.204 0.000 0.876 624 S HN 0.755 nan 8.310 nan 0.000 0.540 625 L N 2.790 124.202 121.223 0.315 0.000 2.043 625 L HA 0.050 4.390 4.340 0.000 0.000 0.212 625 L C 2.502 179.555 176.870 0.305 0.000 1.075 625 L CA 2.520 57.555 54.840 0.325 0.000 0.752 625 L CB -1.579 40.594 42.059 0.191 0.000 0.891 625 L HN 1.012 nan 8.230 nan 0.000 0.432 626 G N -1.157 107.799 108.800 0.261 0.000 2.469 626 G HA2 -0.371 3.589 3.960 0.000 0.000 0.220 626 G HA3 -0.371 3.589 3.960 0.000 0.000 0.220 626 G C 1.398 176.431 174.900 0.221 0.000 1.136 626 G CA 1.195 46.466 45.100 0.285 0.000 0.759 626 G HN 0.562 nan 8.290 nan 0.000 0.562 627 N N -0.206 118.595 118.700 0.169 0.000 2.120 627 N HA -0.111 4.629 4.740 0.000 0.000 0.188 627 N C 1.861 177.248 175.510 -0.205 0.000 1.024 627 N CA 1.457 54.544 53.050 0.061 0.000 0.852 627 N CB -0.235 38.233 38.487 -0.031 0.000 1.003 627 N HN 0.628 nan 8.380 nan 0.000 0.424 628 W N 0.353 121.606 121.300 -0.077 0.000 2.381 628 W HA -0.004 4.656 4.660 0.000 0.000 0.301 628 W C 2.089 178.494 176.519 -0.191 0.000 1.205 628 W CA 0.175 57.383 57.345 -0.228 0.000 1.285 628 W CB -0.755 28.570 29.460 -0.225 0.000 1.133 628 W HN -0.157 nan 8.180 nan 0.000 0.521 629 V N -0.347 119.626 119.914 0.097 0.000 2.343 629 V HA -0.331 3.789 4.120 0.000 0.000 0.247 629 V C 2.166 178.179 176.094 -0.135 0.000 1.051 629 V CA 1.759 64.079 62.300 0.033 0.000 1.036 629 V CB -1.171 30.722 31.823 0.116 0.000 0.654 629 V HN 0.439 nan 8.190 nan 0.000 0.451 630 c N 0.313 118.698 118.600 -0.357 0.000 2.440 630 c HA -0.052 4.518 4.570 0.000 0.000 0.278 630 c C 3.072 177.010 174.090 -0.254 0.000 1.295 630 c CA 0.761 56.637 56.329 -0.755 0.000 1.738 630 c CB -1.184 41.004 42.510 -0.537 0.000 1.987 630 c HN 0.580 nan 8.230 nan 0.000 0.492 631 A N 0.480 123.236 122.820 -0.107 0.000 1.877 631 A HA 0.082 4.402 4.320 0.000 0.000 0.216 631 A C 2.493 180.003 177.584 -0.124 0.000 1.186 631 A CA 2.251 54.237 52.037 -0.085 0.000 0.620 631 A CB -1.229 17.545 19.000 -0.376 0.000 0.822 631 A HN 0.840 nan 8.150 nan 0.000 0.443 632 A N -0.154 122.595 122.820 -0.118 0.000 1.933 632 A HA -0.166 4.154 4.320 0.000 0.000 0.218 632 A C 2.057 179.564 177.584 -0.128 0.000 1.175 632 A CA 2.423 54.441 52.037 -0.031 0.000 0.628 632 A CB -0.408 18.649 19.000 0.095 0.000 0.814 632 A HN 0.481 nan 8.150 nan 0.000 0.444 633 K N -0.495 119.685 120.400 -0.366 0.000 2.026 633 K HA -0.082 4.238 4.320 0.000 0.000 0.208 633 K C 1.242 177.322 176.600 -0.867 0.000 1.048 633 K CA 1.910 57.550 56.287 -1.079 0.000 0.929 633 K CB -0.617 31.023 32.500 -1.435 0.000 0.713 633 K HN 0.422 nan 8.250 nan 0.000 0.439 634 F N 0.603 120.353 119.950 -0.334 0.000 2.664 634 F HA 0.162 4.689 4.527 0.000 0.000 0.296 634 F C 2.069 177.804 175.800 -0.108 0.000 1.125 634 F CA 0.246 58.131 58.000 -0.192 0.000 1.444 634 F CB 0.220 39.132 39.000 -0.146 0.000 1.114 634 F HN 0.026 nan 8.300 nan 0.000 0.576 635 E N -0.126 120.097 120.200 0.038 0.000 2.060 635 E HA -0.064 4.286 4.350 0.000 0.000 0.189 635 E C 1.881 178.491 176.600 0.017 0.000 0.974 635 E CA 1.607 58.046 56.400 0.065 0.000 0.808 635 E CB -0.224 29.525 29.700 0.082 0.000 0.768 635 E HN 0.355 nan 8.360 nan 0.000 0.453 636 S N -0.623 115.053 115.700 -0.040 0.000 2.847 636 S HA 0.098 4.568 4.470 0.000 0.000 0.254 636 S C 0.383 174.929 174.600 -0.091 0.000 1.039 636 S CA 0.211 58.393 58.200 -0.030 0.000 1.113 636 S CB 0.118 63.335 63.200 0.029 0.000 1.092 636 S HN 0.102 nan 8.310 nan 0.000 0.620 637 N N 1.812 120.356 118.700 -0.261 0.000 2.735 637 N HA -0.251 4.489 4.740 0.000 0.000 0.248 637 N C -0.082 175.270 175.510 -0.263 0.000 1.083 637 N CA 0.973 53.768 53.050 -0.426 0.000 0.703 637 N CB -2.607 35.734 38.487 -0.244 0.000 1.005 637 N HN 0.790 nan 8.380 nan 0.000 0.550 638 F N -4.748 115.172 119.950 -0.050 0.000 2.953 638 F HA -0.361 4.166 4.527 0.000 0.000 0.292 638 F C 0.652 176.510 175.800 0.096 0.000 0.747 638 F CA 0.430 58.443 58.000 0.021 0.000 1.222 638 F CB -1.753 37.284 39.000 0.061 0.000 1.457 638 F HN 0.408 nan 8.300 nan 0.000 0.383 639 N N 1.224 120.048 118.700 0.207 0.000 2.485 639 N HA 0.237 4.977 4.740 0.000 0.000 0.243 639 N C 0.911 176.511 175.510 0.150 0.000 0.987 639 N CA 0.436 53.584 53.050 0.163 0.000 0.940 639 N CB 1.276 39.817 38.487 0.090 0.000 1.122 639 N HN 0.173 nan 8.380 nan 0.000 0.509 640 T N 0.737 115.404 114.554 0.188 0.000 2.897 640 T HA -0.190 4.160 4.350 0.000 0.000 0.271 640 T C 1.320 176.091 174.700 0.118 0.000 1.084 640 T CA 1.185 63.380 62.100 0.160 0.000 1.123 640 T CB -0.047 68.937 68.868 0.194 0.000 0.865 640 T HN 0.451 nan 8.240 nan 0.000 0.496 641 Q N 1.323 121.183 119.800 0.100 0.000 2.331 641 Q HA 0.495 4.835 4.340 0.000 0.000 0.203 641 Q C 1.136 177.181 176.000 0.074 0.000 0.944 641 Q CA 0.495 56.348 55.803 0.083 0.000 0.892 641 Q CB -0.540 28.235 28.738 0.062 0.000 0.983 641 Q HN 0.772 nan 8.270 nan 0.000 0.482 642 A N 0.574 123.433 122.820 0.065 0.000 2.609 642 A HA 0.257 4.577 4.320 0.000 0.000 0.232 642 A C 0.175 177.773 177.584 0.024 0.000 1.041 642 A CA 1.105 53.166 52.037 0.040 0.000 0.753 642 A CB -0.229 18.793 19.000 0.037 0.000 0.966 642 A HN 0.412 nan 8.150 nan 0.000 0.510 643 T N -0.350 114.189 114.554 -0.025 0.000 2.956 643 T HA 0.587 4.937 4.350 0.000 0.000 0.312 643 T C -0.958 173.675 174.700 -0.111 0.000 1.151 643 T CA -0.811 61.218 62.100 -0.119 0.000 1.024 643 T CB 1.474 70.238 68.868 -0.173 0.000 1.140 643 T HN 0.861 nan 8.240 nan 0.000 0.473 644 N N 0.788 119.400 118.700 -0.147 0.000 2.295 644 N HA 0.520 5.260 4.740 0.000 0.000 0.293 644 N C -1.184 174.257 175.510 -0.115 0.000 1.040 644 N CA -0.754 52.241 53.050 -0.092 0.000 0.840 644 N CB 1.802 40.263 38.487 -0.043 0.000 1.468 644 N HN 0.620 nan 8.380 nan 0.000 0.478 645 R N 2.076 122.528 120.500 -0.079 0.000 2.346 645 R HA 0.441 4.781 4.340 0.000 0.000 0.311 645 R C -0.230 176.046 176.300 -0.039 0.000 0.983 645 R CA -0.559 55.502 56.100 -0.067 0.000 0.880 645 R CB 1.034 31.302 30.300 -0.053 0.000 1.100 645 R HN 0.681 nan 8.270 nan 0.000 0.453 646 N N -0.811 117.869 118.700 -0.032 0.000 2.645 646 N HA 0.214 4.954 4.740 0.000 0.000 0.308 646 N C 0.514 176.014 175.510 -0.018 0.000 1.335 646 N CA -0.523 52.513 53.050 -0.022 0.000 0.909 646 N CB 0.635 39.109 38.487 -0.022 0.000 1.109 646 N HN 0.584 nan 8.380 nan 0.000 0.555 647 T N -3.390 111.153 114.554 -0.018 0.000 3.084 647 T HA 0.125 4.475 4.350 0.000 0.000 0.270 647 T C -0.119 174.572 174.700 -0.015 0.000 1.008 647 T CA -0.325 61.766 62.100 -0.015 0.000 0.900 647 T CB -0.212 68.647 68.868 -0.015 0.000 1.084 647 T HN 0.560 nan 8.240 nan 0.000 0.538 648 D N 0.822 121.212 120.400 -0.018 0.000 2.501 648 D HA 0.268 4.908 4.640 0.000 0.000 0.226 648 D C 1.490 177.786 176.300 -0.006 0.000 1.198 648 D CA 0.084 54.073 54.000 -0.018 0.000 0.830 648 D CB -0.315 40.463 40.800 -0.036 0.000 1.014 648 D HN 0.473 nan 8.370 nan 0.000 0.496 649 G N 0.629 109.429 108.800 0.000 0.000 2.162 649 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 649 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 649 G C 0.333 175.249 174.900 0.027 0.000 0.976 649 G CA 0.548 45.656 45.100 0.013 0.000 0.655 649 G HN 0.862 nan 8.290 nan 0.000 0.533 650 S N -0.862 114.850 115.700 0.020 0.000 2.651 650 S HA 0.858 5.328 4.470 0.000 0.000 0.291 650 S C -0.212 174.400 174.600 0.021 0.000 1.141 650 S CA 0.336 58.562 58.200 0.045 0.000 1.027 650 S CB 2.650 65.873 63.200 0.038 0.000 1.043 650 S HN 0.599 nan 8.310 nan 0.000 0.530 651 T N 1.805 116.384 114.554 0.041 0.000 2.893 651 T HA 0.495 4.845 4.350 0.000 0.000 0.291 651 T C -1.529 173.076 174.700 -0.159 0.000 1.028 651 T CA -0.730 61.287 62.100 -0.139 0.000 0.995 651 T CB 1.336 70.002 68.868 -0.336 0.000 1.051 651 T HN 0.652 nan 8.240 nan 0.000 0.470 652 D N 1.550 121.810 120.400 -0.232 0.000 2.168 652 D HA 0.367 5.007 4.640 0.000 0.000 0.246 652 D C -0.954 175.222 176.300 -0.206 0.000 1.050 652 D CA -0.061 53.901 54.000 -0.064 0.000 0.857 652 D CB 1.321 42.125 40.800 0.007 0.000 1.169 652 D HN 0.458 nan 8.370 nan 0.000 0.453 653 Y N 0.286 120.644 120.300 0.096 0.000 2.350 653 Y HA 0.484 5.034 4.550 0.000 0.000 0.338 653 Y C 1.122 177.073 175.900 0.085 0.000 0.961 653 Y CA -0.390 57.760 58.100 0.084 0.000 1.100 653 Y CB 2.093 40.602 38.460 0.081 0.000 1.179 653 Y HN 0.662 nan 8.280 nan 0.000 0.454 654 G N 1.886 110.814 108.800 0.212 0.000 2.681 654 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 654 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 654 G C 0.518 175.484 174.900 0.111 0.000 1.353 654 G CA -0.065 45.125 45.100 0.151 0.000 0.872 654 G HN 0.776 nan 8.290 nan 0.000 0.557 655 I N -0.195 120.425 120.570 0.084 0.000 2.236 655 I HA -0.066 4.104 4.170 0.000 0.000 0.249 655 I C 2.004 178.139 176.117 0.030 0.000 1.102 655 I CA 2.217 63.547 61.300 0.050 0.000 1.365 655 I CB -0.133 37.856 38.000 -0.018 0.000 1.051 655 I HN 0.407 nan 8.210 nan 0.000 0.420 656 L N 0.575 121.830 121.223 0.053 0.000 3.066 656 L HA 0.236 4.576 4.340 0.000 0.000 0.265 656 L C -0.015 177.020 176.870 0.274 0.000 1.232 656 L CA -0.239 54.645 54.840 0.074 0.000 1.031 656 L CB 0.026 42.089 42.059 0.005 0.000 1.379 656 L HN 0.147 nan 8.230 nan 0.000 0.563 657 Q N 1.255 121.180 119.800 0.209 0.000 2.437 657 Q HA -0.189 4.151 4.340 0.000 0.000 0.354 657 Q C -0.153 176.008 176.000 0.268 0.000 1.402 657 Q CA 1.049 56.983 55.803 0.218 0.000 1.020 657 Q CB -1.547 27.303 28.738 0.186 0.000 1.220 657 Q HN 0.526 nan 8.270 nan 0.000 0.368 658 I N 0.981 121.722 120.570 0.285 0.000 2.496 658 I HA 0.074 4.244 4.170 0.000 0.000 0.285 658 I C 1.305 177.627 176.117 0.342 0.000 1.080 658 I CA -0.089 61.375 61.300 0.273 0.000 1.404 658 I CB 0.580 38.720 38.000 0.234 0.000 1.403 658 I HN 0.177 nan 8.210 nan 0.000 0.539 659 N N 3.919 122.826 118.700 0.346 0.000 2.520 659 N HA -0.004 4.736 4.740 0.000 0.000 0.273 659 N C 0.990 176.707 175.510 0.345 0.000 1.155 659 N CA -0.075 53.165 53.050 0.318 0.000 0.967 659 N CB 1.238 39.856 38.487 0.217 0.000 1.092 659 N HN 0.720 nan 8.380 nan 0.000 0.457 660 S N 3.282 119.172 115.700 0.317 0.000 2.603 660 S HA -0.042 4.428 4.470 0.000 0.000 0.229 660 S C 1.628 176.330 174.600 0.169 0.000 0.972 660 S CA 0.223 58.579 58.200 0.260 0.000 0.935 660 S CB 0.086 63.489 63.200 0.339 0.000 0.769 660 S HN 0.651 nan 8.310 nan 0.000 0.536 661 R N -0.080 120.509 120.500 0.149 0.000 2.052 661 R HA 0.124 4.464 4.340 0.000 0.000 0.224 661 R C 1.851 178.342 176.300 0.319 0.000 1.149 661 R CA 1.089 57.295 56.100 0.176 0.000 0.962 661 R CB -0.215 30.120 30.300 0.058 0.000 0.856 661 R HN 0.608 nan 8.270 nan 0.000 0.433 662 W N -0.920 120.147 121.300 -0.388 0.000 2.640 662 W HA -0.011 4.649 4.660 0.000 0.000 0.271 662 W C 1.374 177.384 176.519 -0.848 0.000 1.218 662 W CA -0.154 56.722 57.345 -0.782 0.000 1.382 662 W CB 0.058 28.731 29.460 -1.311 0.000 1.067 662 W HN 0.161 nan 8.180 nan 0.000 0.590 663 W N -0.149 121.278 121.300 0.212 0.000 2.678 663 W HA 0.056 4.716 4.660 0.000 0.000 0.282 663 W C 1.108 177.654 176.519 0.045 0.000 1.137 663 W CA 0.372 57.776 57.345 0.099 0.000 1.515 663 W CB -0.758 28.756 29.460 0.089 0.000 1.101 663 W HN -0.336 nan 8.180 nan 0.000 0.564 664 c N 0.211 118.951 118.600 0.233 0.000 2.562 664 c HA 0.667 5.237 4.570 0.000 0.000 0.332 664 c C -0.310 173.795 174.090 0.026 0.000 1.201 664 c CA -1.351 55.032 56.329 0.090 0.000 1.803 664 c CB 0.788 43.310 42.510 0.020 0.000 2.328 664 c HN 0.255 nan 8.230 nan 0.000 0.500 665 N N 1.024 119.712 118.700 -0.021 0.000 2.422 665 N HA 0.441 5.181 4.740 0.000 0.000 0.266 665 N C -0.047 175.429 175.510 -0.057 0.000 1.007 665 N CA -0.050 52.985 53.050 -0.024 0.000 0.941 665 N CB 0.929 39.404 38.487 -0.022 0.000 1.115 665 N HN 0.877 nan 8.380 nan 0.000 0.492 666 D N 2.001 122.392 120.400 -0.015 0.000 2.527 666 D HA 0.180 4.820 4.640 0.000 0.000 0.224 666 D C 1.023 177.345 176.300 0.037 0.000 1.217 666 D CA 0.103 54.103 54.000 -0.000 0.000 0.819 666 D CB -0.486 40.360 40.800 0.076 0.000 1.061 666 D HN 0.674 nan 8.370 nan 0.000 0.515 667 G N 1.992 110.808 108.800 0.026 0.000 2.186 667 G HA2 -0.417 3.543 3.960 0.000 0.000 0.266 667 G HA3 -0.417 3.543 3.960 0.000 0.000 0.266 667 G C 0.975 175.896 174.900 0.035 0.000 0.982 667 G CA 0.960 46.075 45.100 0.025 0.000 0.670 667 G HN 0.639 nan 8.290 nan 0.000 0.533 668 R N -1.434 119.098 120.500 0.052 0.000 2.541 668 R HA 0.360 4.700 4.340 0.000 0.000 0.332 668 R C 0.089 176.421 176.300 0.053 0.000 0.951 668 R CA 0.337 56.467 56.100 0.050 0.000 1.136 668 R CB 0.029 30.363 30.300 0.057 0.000 1.449 668 R HN 0.199 nan 8.270 nan 0.000 0.531 669 T N 4.243 118.835 114.554 0.063 0.000 2.767 669 T HA 0.366 4.716 4.350 0.000 0.000 0.288 669 T C -2.384 172.350 174.700 0.057 0.000 0.963 669 T CA -1.445 60.694 62.100 0.066 0.000 1.019 669 T CB 1.748 70.671 68.868 0.091 0.000 0.923 669 T HN 0.064 nan 8.240 nan 0.000 0.468 670 P HA 0.293 nan 4.420 nan 0.000 0.275 670 P C 0.761 178.108 177.300 0.079 0.000 1.228 670 P CA -0.018 63.111 63.100 0.049 0.000 0.786 670 P CB 0.649 32.369 31.700 0.035 0.000 0.927 671 G N 1.617 110.466 108.800 0.081 0.000 2.198 671 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 671 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 671 G C 0.268 175.274 174.900 0.176 0.000 1.025 671 G CA 0.283 45.465 45.100 0.138 0.000 0.769 671 G HN 0.905 nan 8.290 nan 0.000 0.507 672 S N -1.101 114.647 115.700 0.081 0.000 2.562 672 S HA 0.576 5.046 4.470 0.000 0.000 0.281 672 S C 1.194 175.729 174.600 -0.108 0.000 1.333 672 S CA 0.284 58.508 58.200 0.040 0.000 1.052 672 S CB 1.661 64.875 63.200 0.023 0.000 0.884 672 S HN 0.527 nan 8.310 nan 0.000 0.506 673 R N 1.084 121.456 120.500 -0.214 0.000 2.342 673 R HA 0.214 4.554 4.340 0.000 0.000 0.204 673 R C 0.012 176.157 176.300 -0.258 0.000 0.882 673 R CA 0.242 56.105 56.100 -0.395 0.000 1.041 673 R CB -0.300 29.471 30.300 -0.881 0.000 1.188 673 R HN 0.775 nan 8.270 nan 0.000 0.598 674 N N 1.637 120.240 118.700 -0.162 0.000 2.705 674 N HA -0.178 4.562 4.740 0.000 0.000 0.255 674 N C 0.244 175.720 175.510 -0.057 0.000 1.008 674 N CA 0.182 53.194 53.050 -0.064 0.000 0.742 674 N CB -1.090 37.370 38.487 -0.044 0.000 0.906 674 N HN 0.296 nan 8.380 nan 0.000 0.541 675 L N -1.424 119.745 121.223 -0.091 0.000 2.275 675 L HA -0.119 4.221 4.340 0.000 0.000 0.215 675 L C 1.907 178.885 176.870 0.180 0.000 1.119 675 L CA 1.043 55.880 54.840 -0.004 0.000 0.790 675 L CB -0.221 41.772 42.059 -0.109 0.000 0.919 675 L HN 0.499 nan 8.230 nan 0.000 0.443 676 c N -0.446 118.305 118.600 0.252 0.000 2.626 676 c HA 0.049 4.619 4.570 0.000 0.000 0.266 676 c C 1.368 175.515 174.090 0.095 0.000 1.317 676 c CA -0.391 56.055 56.329 0.196 0.000 1.716 676 c CB -2.027 40.613 42.510 0.216 0.000 1.819 676 c HN 0.650 nan 8.230 nan 0.000 0.578 677 N N 1.095 119.833 118.700 0.064 0.000 2.686 677 N HA -0.228 4.512 4.740 0.000 0.000 0.261 677 N C -0.936 174.585 175.510 0.019 0.000 1.001 677 N CA 0.598 53.663 53.050 0.025 0.000 0.764 677 N CB -0.696 37.800 38.487 0.017 0.000 0.898 677 N HN 0.678 nan 8.380 nan 0.000 0.544 678 I N -3.518 117.063 120.570 0.018 0.000 2.842 678 I HA 0.547 4.717 4.170 0.000 0.000 0.297 678 I C -3.016 173.088 176.117 -0.021 0.000 1.380 678 I CA -2.192 59.109 61.300 0.001 0.000 1.018 678 I CB 1.628 39.632 38.000 0.006 0.000 1.311 678 I HN -0.196 nan 8.210 nan 0.000 0.439 679 P HA 0.226 nan 4.420 nan 0.000 0.271 679 P C 0.421 177.636 177.300 -0.142 0.000 1.216 679 P CA -0.322 62.731 63.100 -0.078 0.000 0.771 679 P CB 0.712 32.376 31.700 -0.060 0.000 0.864 680 c N 1.247 119.684 118.600 -0.273 0.000 2.403 680 c HA -0.156 4.414 4.570 0.000 0.000 0.282 680 c C 2.692 176.508 174.090 -0.457 0.000 1.297 680 c CA 1.843 57.837 56.329 -0.558 0.000 1.785 680 c CB -1.830 39.863 42.510 -1.363 0.000 1.963 680 c HN 0.687 nan 8.230 nan 0.000 0.507 681 S N 1.911 117.448 115.700 -0.272 0.000 2.399 681 S HA -0.096 4.374 4.470 0.000 0.000 0.231 681 S C 1.949 176.520 174.600 -0.049 0.000 1.022 681 S CA 1.310 59.447 58.200 -0.105 0.000 0.983 681 S CB -0.538 62.635 63.200 -0.045 0.000 0.803 681 S HN 0.648 nan 8.310 nan 0.000 0.480 682 A N 1.654 124.440 122.820 -0.057 0.000 2.070 682 A HA 0.232 4.552 4.320 0.000 0.000 0.220 682 A C 2.079 179.657 177.584 -0.011 0.000 1.159 682 A CA 0.963 52.986 52.037 -0.024 0.000 0.656 682 A CB -0.737 18.249 19.000 -0.024 0.000 0.800 682 A HN 0.597 nan 8.150 nan 0.000 0.453 683 L N -0.798 120.413 121.223 -0.021 0.000 2.599 683 L HA 0.115 4.455 4.340 0.000 0.000 0.230 683 L C 0.973 177.884 176.870 0.067 0.000 1.141 683 L CA 0.140 54.993 54.840 0.021 0.000 0.877 683 L CB -0.187 41.892 42.059 0.034 0.000 1.009 683 L HN 0.340 nan 8.230 nan 0.000 0.447 684 L N -0.562 120.701 121.223 0.068 0.000 2.741 684 L HA 0.153 4.493 4.340 0.000 0.000 0.237 684 L C 1.163 178.076 176.870 0.072 0.000 1.178 684 L CA -0.318 54.580 54.840 0.097 0.000 0.973 684 L CB -0.044 42.086 42.059 0.119 0.000 1.255 684 L HN 0.201 nan 8.230 nan 0.000 0.498 685 S N -1.556 114.176 115.700 0.053 0.000 2.576 685 S HA -0.017 4.453 4.470 0.000 0.000 0.272 685 S C 1.330 175.972 174.600 0.069 0.000 1.352 685 S CA 0.025 58.253 58.200 0.047 0.000 1.021 685 S CB 1.683 64.901 63.200 0.031 0.000 0.887 685 S HN 0.175 nan 8.310 nan 0.000 0.542 686 S N 0.795 116.532 115.700 0.062 0.000 2.406 686 S HA -0.075 4.395 4.470 0.000 0.000 0.228 686 S C 0.736 175.421 174.600 0.140 0.000 1.020 686 S CA 0.856 59.101 58.200 0.075 0.000 0.965 686 S CB -0.853 62.360 63.200 0.022 0.000 0.798 686 S HN 0.923 nan 8.310 nan 0.000 0.488 687 D N 0.916 121.379 120.400 0.106 0.000 2.312 687 D HA 0.085 4.725 4.640 0.000 0.000 0.248 687 D C 1.113 177.441 176.300 0.047 0.000 1.086 687 D CA -0.442 53.631 54.000 0.122 0.000 0.948 687 D CB 0.881 41.731 40.800 0.083 0.000 1.162 687 D HN 0.473 nan 8.370 nan 0.000 0.446 688 I N -2.504 118.019 120.570 -0.079 0.000 3.875 688 I HA 0.014 4.184 4.170 0.000 0.000 0.329 688 I C 1.128 177.033 176.117 -0.353 0.000 1.295 688 I CA -0.482 60.668 61.300 -0.250 0.000 1.129 688 I CB -0.107 37.626 38.000 -0.444 0.000 1.008 688 I HN 0.139 nan 8.210 nan 0.000 0.413 689 T N 1.995 116.393 114.554 -0.261 0.000 2.607 689 T HA -0.230 4.120 4.350 0.000 0.000 0.267 689 T C 2.181 176.814 174.700 -0.112 0.000 1.049 689 T CA 2.311 64.316 62.100 -0.157 0.000 1.162 689 T CB -0.290 68.604 68.868 0.044 0.000 0.863 689 T HN 0.632 nan 8.240 nan 0.000 0.424 690 A N 1.222 124.001 122.820 -0.068 0.000 1.883 690 A HA -0.123 4.197 4.320 0.000 0.000 0.217 690 A C 2.641 180.187 177.584 -0.062 0.000 1.186 690 A CA 2.159 54.168 52.037 -0.046 0.000 0.624 690 A CB -0.956 18.031 19.000 -0.021 0.000 0.822 690 A HN 0.451 nan 8.150 nan 0.000 0.444 691 S N -0.609 115.043 115.700 -0.079 0.000 2.382 691 S HA -0.110 4.360 4.470 0.000 0.000 0.228 691 S C 1.896 176.419 174.600 -0.130 0.000 1.027 691 S CA 1.358 59.517 58.200 -0.069 0.000 0.991 691 S CB -0.410 62.752 63.200 -0.064 0.000 0.823 691 S HN 0.349 nan 8.310 nan 0.000 0.469 692 V N 2.588 122.365 119.914 -0.228 0.000 2.270 692 V HA -0.168 3.952 4.120 0.000 0.000 0.245 692 V C 2.074 178.002 176.094 -0.276 0.000 1.043 692 V CA 1.735 63.840 62.300 -0.324 0.000 1.014 692 V CB -0.932 30.650 31.823 -0.402 0.000 0.645 692 V HN 0.373 nan 8.190 nan 0.000 0.447 693 N N -0.549 118.041 118.700 -0.183 0.000 2.094 693 N HA -0.206 4.534 4.740 0.000 0.000 0.191 693 N C 1.817 177.261 175.510 -0.111 0.000 1.023 693 N CA 1.802 54.770 53.050 -0.135 0.000 0.857 693 N CB -0.793 37.653 38.487 -0.067 0.000 1.013 693 N HN 0.576 nan 8.380 nan 0.000 0.426 694 c N 0.226 118.777 118.600 -0.081 0.000 2.466 694 c HA 0.198 4.768 4.570 0.000 0.000 0.278 694 c C 2.683 176.706 174.090 -0.111 0.000 1.288 694 c CA 0.868 57.163 56.329 -0.057 0.000 1.722 694 c CB -1.283 41.224 42.510 -0.006 0.000 2.017 694 c HN 0.475 nan 8.230 nan 0.000 0.488 695 A N 0.426 123.211 122.820 -0.059 0.000 1.940 695 A HA -0.203 4.117 4.320 0.000 0.000 0.219 695 A C 2.199 179.803 177.584 0.033 0.000 1.176 695 A CA 1.901 54.009 52.037 0.118 0.000 0.631 695 A CB -0.619 18.429 19.000 0.080 0.000 0.814 695 A HN 0.764 nan 8.150 nan 0.000 0.446 696 K N -0.263 120.009 120.400 -0.214 0.000 2.103 696 K HA -0.162 4.158 4.320 0.000 0.000 0.207 696 K C 2.066 178.686 176.600 0.034 0.000 1.048 696 K CA 1.738 57.857 56.287 -0.280 0.000 0.930 696 K CB -0.154 32.023 32.500 -0.538 0.000 0.716 696 K HN 0.471 nan 8.250 nan 0.000 0.444 697 K N 0.591 120.974 120.400 -0.028 0.000 2.031 697 K HA -0.040 4.280 4.320 0.000 0.000 0.205 697 K C 2.136 178.677 176.600 -0.098 0.000 1.049 697 K CA 1.052 57.344 56.287 0.007 0.000 0.939 697 K CB -0.095 32.422 32.500 0.028 0.000 0.717 697 K HN 0.074 nan 8.250 nan 0.000 0.438 698 I N 0.657 120.990 120.570 -0.394 0.000 2.099 698 I HA -0.286 3.884 4.170 0.000 0.000 0.239 698 I C 2.309 178.289 176.117 -0.229 0.000 1.066 698 I CA 1.090 61.948 61.300 -0.736 0.000 1.324 698 I CB -0.381 36.949 38.000 -1.118 0.000 1.037 698 I HN -0.022 nan 8.210 nan 0.000 0.401 699 V N 0.190 120.133 119.914 0.049 0.000 2.828 699 V HA -0.239 3.881 4.120 0.000 0.000 0.260 699 V C 2.053 178.273 176.094 0.211 0.000 1.101 699 V CA 2.162 64.593 62.300 0.218 0.000 1.123 699 V CB -0.224 31.899 31.823 0.500 0.000 0.704 699 V HN 0.388 nan 8.190 nan 0.000 0.493 700 S N -1.003 114.805 115.700 0.180 0.000 2.556 700 S HA 0.007 4.477 4.470 0.000 0.000 0.216 700 S C 1.347 176.034 174.600 0.145 0.000 0.970 700 S CA 0.508 58.811 58.200 0.172 0.000 0.912 700 S CB 0.055 63.364 63.200 0.182 0.000 0.790 700 S HN 0.729 nan 8.310 nan 0.000 0.504 701 D N 1.263 121.752 120.400 0.149 0.000 2.348 701 D HA 0.074 4.714 4.640 0.000 0.000 0.216 701 D C 1.405 177.805 176.300 0.166 0.000 0.970 701 D CA 1.169 55.295 54.000 0.209 0.000 0.889 701 D CB -0.084 40.942 40.800 0.376 0.000 0.912 701 D HN 0.461 nan 8.370 nan 0.000 0.524 702 G N -0.304 108.575 108.800 0.132 0.000 2.273 702 G HA2 -0.225 3.735 3.960 0.000 0.000 0.162 702 G HA3 -0.225 3.735 3.960 0.000 0.000 0.162 702 G C 0.847 175.808 174.900 0.101 0.000 1.006 702 G CA 0.120 45.286 45.100 0.111 0.000 0.704 702 G HN 0.252 nan 8.290 nan 0.000 0.487 703 N N 0.478 119.236 118.700 0.097 0.000 2.159 703 N HA 0.423 5.163 4.740 0.000 0.000 0.217 703 N C 1.496 177.059 175.510 0.089 0.000 1.223 703 N CA 1.722 54.822 53.050 0.084 0.000 0.896 703 N CB 0.639 39.160 38.487 0.056 0.000 1.064 703 N HN 1.417 nan 8.380 nan 0.000 0.518 704 G N 1.474 110.340 108.800 0.111 0.000 2.564 704 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 704 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 704 G C 0.840 175.673 174.900 -0.111 0.000 1.242 704 G CA 0.397 45.586 45.100 0.148 0.000 0.951 704 G HN 0.243 nan 8.290 nan 0.000 0.564 705 M N 1.423 120.670 119.600 -0.587 0.000 2.630 705 M HA 0.002 4.482 4.480 0.000 0.000 0.254 705 M C 2.108 178.154 176.300 -0.424 0.000 1.092 705 M CA 0.699 55.428 55.300 -0.951 0.000 1.087 705 M CB -0.453 30.561 32.600 -2.643 0.000 1.453 705 M HN 0.496 nan 8.290 nan 0.000 0.509 706 N N 1.185 119.834 118.700 -0.086 0.000 2.430 706 N HA -0.106 4.634 4.740 0.000 0.000 0.186 706 N C 1.577 177.139 175.510 0.085 0.000 1.032 706 N CA 1.206 54.383 53.050 0.211 0.000 0.893 706 N CB -0.063 38.546 38.487 0.205 0.000 0.957 706 N HN 0.356 nan 8.380 nan 0.000 0.442 707 A N 0.012 122.772 122.820 -0.101 0.000 2.178 707 A HA -0.102 4.218 4.320 0.000 0.000 0.218 707 A C 0.520 177.871 177.584 -0.388 0.000 1.157 707 A CA 0.472 52.325 52.037 -0.307 0.000 0.689 707 A CB -0.195 18.445 19.000 -0.600 0.000 0.787 707 A HN 0.291 nan 8.150 nan 0.000 0.465 708 W N -0.281 120.998 121.300 -0.034 0.000 2.282 708 W HA 0.350 5.010 4.660 0.000 0.000 0.322 708 W C 0.995 177.575 176.519 0.100 0.000 1.011 708 W CA -0.970 56.381 57.345 0.011 0.000 1.392 708 W CB 1.032 30.461 29.460 -0.052 0.000 1.215 708 W HN 0.013 nan 8.180 nan 0.000 0.394 709 V N 4.630 124.665 119.914 0.201 0.000 2.380 709 V HA -0.331 3.789 4.120 0.000 0.000 0.251 709 V C 2.054 178.229 176.094 0.135 0.000 1.063 709 V CA 3.065 65.449 62.300 0.140 0.000 1.055 709 V CB -0.319 31.545 31.823 0.069 0.000 0.657 709 V HN 0.577 nan 8.190 nan 0.000 0.455 710 A N -1.270 121.651 122.820 0.169 0.000 1.933 710 A HA -0.265 4.055 4.320 0.000 0.000 0.218 710 A C 1.930 179.557 177.584 0.072 0.000 1.175 710 A CA 1.884 53.986 52.037 0.109 0.000 0.628 710 A CB -1.024 18.076 19.000 0.166 0.000 0.814 710 A HN 0.873 nan 8.150 nan 0.000 0.444 711 W N 0.495 121.787 121.300 -0.013 0.000 2.355 711 W HA -0.147 4.513 4.660 0.000 0.000 0.309 711 W C 2.355 178.816 176.519 -0.098 0.000 1.206 711 W CA 1.915 59.204 57.345 -0.093 0.000 1.284 711 W CB -0.229 29.161 29.460 -0.117 0.000 1.145 711 W HN 0.241 nan 8.180 nan 0.000 0.502 712 R N 0.149 120.687 120.500 0.063 0.000 2.083 712 R HA -0.195 4.145 4.340 0.000 0.000 0.237 712 R C 2.017 178.144 176.300 -0.288 0.000 1.137 712 R CA 2.268 58.257 56.100 -0.185 0.000 0.951 712 R CB -0.673 29.680 30.300 0.089 0.000 0.851 712 R HN 0.398 nan 8.270 nan 0.000 0.434 713 N N -0.685 117.901 118.700 -0.191 0.000 2.106 713 N HA -0.103 4.637 4.740 0.000 0.000 0.188 713 N C 1.319 176.636 175.510 -0.322 0.000 1.029 713 N CA 0.809 53.733 53.050 -0.209 0.000 0.848 713 N CB 0.137 38.537 38.487 -0.145 0.000 1.007 713 N HN 0.034 nan 8.380 nan 0.000 0.423 714 R N -0.606 119.617 120.500 -0.461 0.000 2.404 714 R HA 0.297 4.637 4.340 0.000 0.000 0.237 714 R C 0.873 176.821 176.300 -0.587 0.000 0.907 714 R CA 0.222 55.924 56.100 -0.664 0.000 1.063 714 R CB -0.149 29.333 30.300 -1.363 0.000 1.134 714 R HN 0.336 nan 8.270 nan 0.000 0.529 715 c N 0.203 118.453 118.600 -0.584 0.000 2.426 715 c HA 0.242 4.812 4.570 0.000 0.000 0.436 715 c C 1.157 174.850 174.090 -0.662 0.000 1.380 715 c CA -0.585 55.438 56.329 -0.511 0.000 2.446 715 c CB 0.256 42.485 42.510 -0.468 0.000 2.794 715 c HN 0.264 nan 8.230 nan 0.000 0.559 716 K N 1.536 121.191 120.400 -1.242 0.000 2.473 716 K HA 0.251 4.571 4.320 0.000 0.000 0.277 716 K C 1.038 177.367 176.600 -0.452 0.000 1.052 716 K CA 1.312 56.930 56.287 -1.114 0.000 1.114 716 K CB -0.324 31.366 32.500 -1.348 0.000 0.869 716 K HN 0.722 nan 8.250 nan 0.000 0.481 717 G N 2.778 111.443 108.800 -0.225 0.000 2.176 717 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 717 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 717 G C 0.038 174.890 174.900 -0.080 0.000 1.024 717 G CA 0.673 45.710 45.100 -0.106 0.000 0.755 717 G HN 0.877 nan 8.290 nan 0.000 0.507 718 T N -3.372 111.141 114.554 -0.068 0.000 2.927 718 T HA 0.579 4.929 4.350 0.000 0.000 0.286 718 T C -0.222 174.506 174.700 0.046 0.000 1.040 718 T CA -0.044 62.047 62.100 -0.017 0.000 1.010 718 T CB 2.183 71.043 68.868 -0.014 0.000 1.177 718 T HN -0.013 nan 8.240 nan 0.000 0.546 719 D N 1.549 121.982 120.400 0.055 0.000 2.597 719 D HA 0.084 4.724 4.640 0.000 0.000 0.228 719 D C 1.730 178.111 176.300 0.135 0.000 1.120 719 D CA -0.340 53.700 54.000 0.068 0.000 1.083 719 D CB -0.421 40.394 40.800 0.026 0.000 1.116 719 D HN 0.530 nan 8.370 nan 0.000 0.487 720 V N 1.662 121.702 119.914 0.210 0.000 2.720 720 V HA -0.281 3.839 4.120 0.000 0.000 0.256 720 V C 2.079 178.387 176.094 0.358 0.000 1.082 720 V CA 1.819 64.352 62.300 0.388 0.000 1.101 720 V CB -1.065 30.948 31.823 0.317 0.000 0.693 720 V HN 0.506 nan 8.190 nan 0.000 0.479 721 Q N 2.012 121.934 119.800 0.202 0.000 2.291 721 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 721 Q C 2.051 178.120 176.000 0.115 0.000 0.976 721 Q CA 2.074 57.972 55.803 0.159 0.000 0.875 721 Q CB -0.766 28.033 28.738 0.102 0.000 0.927 721 Q HN 0.615 nan 8.270 nan 0.000 0.450 722 A N 0.418 123.261 122.820 0.039 0.000 2.076 722 A HA -0.130 4.190 4.320 0.000 0.000 0.220 722 A C 1.204 178.677 177.584 -0.185 0.000 1.160 722 A CA 0.996 52.961 52.037 -0.120 0.000 0.653 722 A CB -1.035 17.817 19.000 -0.247 0.000 0.801 722 A HN 0.695 nan 8.150 nan 0.000 0.455 723 W N -0.159 121.198 121.300 0.096 0.000 2.961 723 W HA 0.185 4.845 4.660 0.000 0.000 0.240 723 W C 1.327 177.897 176.519 0.086 0.000 1.305 723 W CA 0.724 58.138 57.345 0.113 0.000 1.465 723 W CB -0.106 29.445 29.460 0.152 0.000 1.135 723 W HN 0.520 nan 8.180 nan 0.000 0.688 724 I N -3.995 116.696 120.570 0.201 0.000 4.390 724 I HA 0.280 4.450 4.170 0.000 0.000 0.334 724 I C 1.878 178.041 176.117 0.076 0.000 1.379 724 I CA -0.516 60.867 61.300 0.139 0.000 1.197 724 I CB 0.016 38.102 38.000 0.143 0.000 1.396 724 I HN -0.313 nan 8.210 nan 0.000 0.511 725 R N 2.637 123.164 120.500 0.044 0.000 2.122 725 R HA -0.105 4.235 4.340 0.000 0.000 0.236 725 R C 1.705 178.016 176.300 0.017 0.000 1.129 725 R CA 2.017 58.127 56.100 0.018 0.000 0.925 725 R CB -1.154 29.135 30.300 -0.017 0.000 0.850 725 R HN 0.534 nan 8.270 nan 0.000 0.431 726 G N 0.211 109.019 108.800 0.013 0.000 3.562 726 G HA2 0.196 4.156 3.960 0.000 0.000 0.279 726 G HA3 0.196 4.156 3.960 0.000 0.000 0.279 726 G C -0.404 174.510 174.900 0.023 0.000 1.314 726 G CA -0.448 44.661 45.100 0.014 0.000 1.189 726 G HN 0.193 nan 8.290 nan 0.000 0.562 727 c N 0.254 118.873 118.600 0.031 0.000 2.351 727 c HA 0.483 5.053 4.570 0.000 0.000 0.326 727 c C 0.629 174.736 174.090 0.029 0.000 1.272 727 c CA -1.187 55.162 56.329 0.034 0.000 1.650 727 c CB 1.004 43.541 42.510 0.045 0.000 2.257 727 c HN 0.485 nan 8.230 nan 0.000 0.505 728 R N 3.129 123.644 120.500 0.024 0.000 2.308 728 R HA 0.487 4.827 4.340 0.000 0.000 0.325 728 R C -0.511 175.802 176.300 0.021 0.000 1.161 728 R CA 0.119 56.231 56.100 0.020 0.000 1.022 728 R CB 0.106 30.415 30.300 0.016 0.000 1.091 728 R HN 0.627 nan 8.270 nan 0.000 0.497 729 L N 0.000 121.237 121.223 0.024 0.000 2.949 729 L HA 0.000 4.340 4.340 0.000 0.000 0.249 729 L CA 0.000 54.854 54.840 0.023 0.000 0.813 729 L CB 0.000 42.078 42.059 0.031 0.000 0.961 729 L HN 0.000 nan 8.230 nan 0.000 0.502