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 2ox8_1_C DATA FIRST_RESID 606 DATA SEQUENCE ScPPHWKNFT DKcYYFSVEK EIFEDAKLFc EDKSSHLVFI NTREEQQWIK DATA SEQUENCE KQMVGRESHW IGLTDSEREN EWKWLDGTSP DYKNWKAGQP DNWGHGHGPG DATA SEQUENCE EDcAGLIYAG QWNDFQcEDV NNFIcEKDR 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 606 S HA 0.000 nan 4.470 nan 0.000 0.327 606 S C 0.000 174.617 174.600 0.029 0.000 1.055 606 S CA 0.000 58.221 58.200 0.035 0.000 1.107 606 S CB 0.000 63.205 63.200 0.008 0.000 0.593 607 c N 4.485 123.127 118.600 0.070 0.000 2.719 607 c HA 0.754 5.324 4.570 -0.000 0.000 0.327 607 c C -2.215 171.895 174.090 0.034 0.000 1.238 607 c CA -1.264 55.101 56.329 0.060 0.000 1.727 607 c CB 1.111 43.754 42.510 0.221 0.000 2.256 607 c HN 0.723 nan 8.230 nan 0.000 0.489 608 P HA 0.130 nan 4.420 nan 0.000 0.266 608 P C -2.427 174.957 177.300 0.140 0.000 1.195 608 P CA -0.371 62.641 63.100 -0.146 0.000 0.768 608 P CB -0.132 31.236 31.700 -0.553 0.000 0.838 609 P HA -0.128 nan 4.420 nan 0.000 0.263 609 P C -0.274 177.257 177.300 0.384 0.000 1.175 609 P CA 0.790 63.972 63.100 0.137 0.000 0.761 609 P CB -0.011 31.653 31.700 -0.060 0.000 0.794 610 H N -1.253 118.043 119.070 0.377 0.000 2.973 610 H HA -0.142 4.414 4.556 -0.000 0.000 0.285 610 H C -0.930 174.688 175.328 0.483 0.000 1.277 610 H CA -0.044 56.236 56.048 0.387 0.000 1.137 610 H CB -1.648 28.357 29.762 0.404 0.000 1.326 610 H HN 0.467 nan 8.280 nan 0.000 0.398 611 W N 1.046 122.582 121.300 0.394 0.000 3.022 611 W HA 0.419 5.079 4.660 -0.000 0.000 0.335 611 W C -0.602 176.135 176.519 0.363 0.000 1.133 611 W CA -0.762 56.820 57.345 0.395 0.000 1.219 611 W CB 1.041 30.670 29.460 0.282 0.000 1.409 611 W HN -0.117 nan 8.180 nan 0.000 0.507 612 K N 2.436 123.228 120.400 0.654 0.000 2.143 612 K HA 0.252 4.572 4.320 -0.000 0.000 0.272 612 K C -0.180 176.795 176.600 0.624 0.000 1.001 612 K CA -0.885 55.788 56.287 0.643 0.000 0.915 612 K CB 1.335 34.325 32.500 0.817 0.000 1.047 612 K HN 0.346 nan 8.250 nan 0.000 0.458 613 N N 2.709 121.685 118.700 0.460 0.000 2.426 613 N HA 0.218 4.958 4.740 -0.000 0.000 0.275 613 N C -1.610 174.025 175.510 0.207 0.000 1.019 613 N CA -0.164 53.068 53.050 0.303 0.000 0.941 613 N CB 0.527 39.141 38.487 0.211 0.000 1.123 613 N HN 0.463 nan 8.380 nan 0.000 0.486 614 F N 3.876 123.748 119.950 -0.129 0.000 3.483 614 F HA 0.189 4.716 4.527 -0.000 0.000 0.393 614 F C -0.079 175.608 175.800 -0.187 0.000 1.240 614 F CA 0.205 57.938 58.000 -0.444 0.000 1.320 614 F CB -0.038 38.155 39.000 -1.344 0.000 1.965 614 F HN 0.693 nan 8.300 nan 0.000 0.715 615 T N 1.547 115.834 114.554 -0.445 0.000 13.355 615 T HA -0.230 4.120 4.350 -0.000 0.000 0.473 615 T C 0.292 174.896 174.700 -0.160 0.000 1.396 615 T CA 0.995 62.884 62.100 -0.352 0.000 2.587 615 T CB -0.728 67.879 68.868 -0.436 0.000 2.704 615 T HN 0.657 nan 8.240 nan 0.000 0.211 616 D N 2.450 122.771 120.400 -0.131 0.000 2.370 616 D HA 0.234 4.873 4.640 -0.000 0.000 0.230 616 D C 0.137 176.386 176.300 -0.086 0.000 1.143 616 D CA 0.160 54.106 54.000 -0.090 0.000 0.834 616 D CB -0.052 40.699 40.800 -0.083 0.000 0.944 616 D HN 0.499 nan 8.370 nan 0.000 0.504 617 K N -0.526 119.832 120.400 -0.071 0.000 2.385 617 K HA 0.608 4.928 4.320 -0.000 0.000 0.248 617 K C -1.188 175.387 176.600 -0.041 0.000 0.955 617 K CA -0.738 55.468 56.287 -0.135 0.000 0.816 617 K CB 2.499 34.848 32.500 -0.251 0.000 1.250 617 K HN -0.029 nan 8.250 nan 0.000 0.434 618 c N 1.891 120.428 118.600 -0.105 0.000 2.441 618 c HA 0.547 5.117 4.570 -0.000 0.000 0.318 618 c C -1.065 173.190 174.090 0.275 0.000 1.222 618 c CA -0.991 55.487 56.329 0.248 0.000 1.474 618 c CB -0.214 42.453 42.510 0.261 0.000 2.125 618 c HN 0.668 nan 8.230 nan 0.000 0.479 619 Y N 0.695 121.291 120.300 0.492 0.000 2.528 619 Y HA 0.618 5.168 4.550 -0.000 0.000 0.335 619 Y C -0.347 175.515 175.900 -0.063 0.000 1.093 619 Y CA -1.051 57.188 58.100 0.230 0.000 1.134 619 Y CB 0.875 39.513 38.460 0.296 0.000 1.253 619 Y HN 0.654 nan 8.280 nan 0.000 0.478 620 Y N 1.841 121.827 120.300 -0.523 0.000 2.315 620 Y HA 0.519 5.069 4.550 -0.000 0.000 0.324 620 Y C -2.128 173.505 175.900 -0.446 0.000 1.062 620 Y CA -1.886 55.755 58.100 -0.765 0.000 1.159 620 Y CB 0.522 38.032 38.460 -1.584 0.000 1.145 620 Y HN 0.466 nan 8.280 nan 0.000 0.442 621 F N 5.072 124.557 119.950 -0.776 0.000 2.335 621 F HA 0.329 4.856 4.527 -0.000 0.000 0.365 621 F C 1.039 176.349 175.800 -0.816 0.000 1.122 621 F CA -0.634 56.944 58.000 -0.704 0.000 1.151 621 F CB 0.485 39.128 39.000 -0.596 0.000 1.282 621 F HN 0.546 nan 8.300 nan 0.000 0.513 622 S N 1.615 116.993 115.700 -0.536 0.000 2.737 622 S HA 0.130 4.600 4.470 -0.000 0.000 0.249 622 S C 0.769 175.146 174.600 -0.372 0.000 1.415 622 S CA -0.265 57.620 58.200 -0.525 0.000 0.967 622 S CB 0.700 63.344 63.200 -0.925 0.000 0.937 622 S HN 0.369 nan 8.310 nan 0.000 0.574 623 V N -0.565 119.151 119.914 -0.331 0.000 3.103 623 V HA 0.273 4.393 4.120 -0.000 0.000 0.229 623 V C 0.316 176.254 176.094 -0.260 0.000 1.304 623 V CA 0.443 62.599 62.300 -0.239 0.000 1.298 623 V CB -0.121 31.618 31.823 -0.141 0.000 1.093 623 V HN 0.735 nan 8.190 nan 0.000 0.489 624 E N 1.814 121.852 120.200 -0.269 0.000 2.266 624 E HA 0.377 4.727 4.350 -0.000 0.000 0.277 624 E C -0.626 175.766 176.600 -0.346 0.000 1.018 624 E CA -0.231 56.034 56.400 -0.225 0.000 0.840 624 E CB 1.154 30.784 29.700 -0.116 0.000 1.082 624 E HN 0.441 nan 8.360 nan 0.000 0.395 625 K N 2.046 122.313 120.400 -0.222 0.000 2.174 625 K HA 0.432 4.752 4.320 -0.000 0.000 0.275 625 K C 0.103 176.727 176.600 0.040 0.000 1.015 625 K CA -0.335 55.849 56.287 -0.172 0.000 0.933 625 K CB 1.277 33.690 32.500 -0.145 0.000 1.025 625 K HN 0.364 nan 8.250 nan 0.000 0.463 626 E N 1.702 122.056 120.200 0.256 0.000 2.390 626 E HA 0.269 4.619 4.350 -0.000 0.000 0.277 626 E C -0.473 176.389 176.600 0.437 0.000 0.939 626 E CA -0.820 55.780 56.400 0.333 0.000 0.769 626 E CB 2.112 32.036 29.700 0.373 0.000 1.251 626 E HN 0.376 nan 8.360 nan 0.000 0.450 627 I N 2.000 122.746 120.570 0.294 0.000 3.003 627 I HA -0.168 4.002 4.170 -0.000 0.000 0.294 627 I C 1.519 177.690 176.117 0.090 0.000 1.237 627 I CA 0.398 61.872 61.300 0.290 0.000 1.417 627 I CB 0.186 38.289 38.000 0.171 0.000 1.340 627 I HN 0.684 nan 8.210 nan 0.000 0.594 628 F N 3.840 123.564 119.950 -0.377 0.000 2.027 628 F HA -0.324 4.203 4.527 -0.000 0.000 0.297 628 F C 2.360 177.903 175.800 -0.427 0.000 1.129 628 F CA 2.419 59.855 58.000 -0.940 0.000 1.195 628 F CB -0.191 38.099 39.000 -1.183 0.000 0.960 628 F HN 0.582 nan 8.300 nan 0.000 0.485 629 E N 0.401 120.441 120.200 -0.267 0.000 2.097 629 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 629 E C 1.884 178.325 176.600 -0.265 0.000 1.000 629 E CA 2.016 58.262 56.400 -0.257 0.000 0.804 629 E CB -0.513 29.177 29.700 -0.017 0.000 0.740 629 E HN 0.456 nan 8.360 nan 0.000 0.454 630 D N -1.118 119.182 120.400 -0.167 0.000 2.224 630 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 630 D C 1.573 177.752 176.300 -0.202 0.000 0.965 630 D CA 1.124 55.056 54.000 -0.114 0.000 0.852 630 D CB -0.169 40.620 40.800 -0.020 0.000 0.947 630 D HN 0.286 nan 8.370 nan 0.000 0.494 631 A N 0.428 123.036 122.820 -0.353 0.000 1.968 631 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 631 A C 2.080 179.353 177.584 -0.518 0.000 1.169 631 A CA 1.073 52.718 52.037 -0.654 0.000 0.638 631 A CB -0.234 18.417 19.000 -0.580 0.000 0.812 631 A HN 0.078 nan 8.150 nan 0.000 0.446 632 K N -0.131 119.955 120.400 -0.525 0.000 2.026 632 K HA -0.064 4.255 4.320 -0.000 0.000 0.208 632 K C 1.817 178.286 176.600 -0.218 0.000 1.048 632 K CA 1.429 57.465 56.287 -0.417 0.000 0.929 632 K CB -0.331 31.851 32.500 -0.531 0.000 0.713 632 K HN 0.518 nan 8.250 nan 0.000 0.439 633 L N -0.169 120.948 121.223 -0.177 0.000 2.046 633 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 633 L C 2.348 179.180 176.870 -0.063 0.000 1.077 633 L CA 1.032 55.817 54.840 -0.092 0.000 0.747 633 L CB -0.642 41.383 42.059 -0.057 0.000 0.896 633 L HN 0.159 nan 8.230 nan 0.000 0.432 634 F N 0.885 120.694 119.950 -0.236 0.000 2.065 634 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 634 F C 2.586 178.292 175.800 -0.156 0.000 1.112 634 F CA 1.738 59.610 58.000 -0.213 0.000 1.212 634 F CB -0.500 38.270 39.000 -0.383 0.000 0.975 634 F HN 0.073 nan 8.300 nan 0.000 0.476 635 c N 0.571 119.085 118.600 -0.143 0.000 2.429 635 c HA -0.153 4.417 4.570 -0.000 0.000 0.277 635 c C 2.610 176.609 174.090 -0.150 0.000 1.262 635 c CA 1.148 57.389 56.329 -0.147 0.000 1.733 635 c CB -1.279 41.201 42.510 -0.050 0.000 2.010 635 c HN 0.534 nan 8.230 nan 0.000 0.483 636 E N 0.980 121.112 120.200 -0.113 0.000 2.065 636 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 636 E C 1.687 178.215 176.600 -0.121 0.000 1.016 636 E CA 1.507 57.857 56.400 -0.084 0.000 0.818 636 E CB -0.344 29.317 29.700 -0.065 0.000 0.749 636 E HN 0.639 nan 8.360 nan 0.000 0.453 637 D N 0.459 120.759 120.400 -0.165 0.000 2.158 637 D HA -0.141 4.498 4.640 -0.000 0.000 0.197 637 D C 1.204 177.377 176.300 -0.211 0.000 0.995 637 D CA 0.930 54.822 54.000 -0.181 0.000 0.846 637 D CB 0.076 40.746 40.800 -0.217 0.000 0.941 637 D HN 0.047 nan 8.370 nan 0.000 0.456 638 K N 0.769 121.010 120.400 -0.265 0.000 2.551 638 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 638 K C 0.349 176.844 176.600 -0.175 0.000 1.033 638 K CA -0.036 56.116 56.287 -0.224 0.000 1.187 638 K CB 0.340 32.731 32.500 -0.181 0.000 0.900 638 K HN -0.150 nan 8.250 nan 0.000 0.499 639 S N 0.804 116.415 115.700 -0.147 0.000 3.549 639 S HA -0.174 4.296 4.470 -0.000 0.000 0.366 639 S C 0.387 174.916 174.600 -0.119 0.000 1.012 639 S CA 0.977 59.104 58.200 -0.122 0.000 1.141 639 S CB -1.439 61.677 63.200 -0.140 0.000 0.910 639 S HN 0.740 nan 8.310 nan 0.000 0.471 640 S N -0.195 115.447 115.700 -0.097 0.000 3.144 640 S HA 0.909 5.378 4.470 -0.000 0.000 0.325 640 S C -0.785 173.755 174.600 -0.100 0.000 1.161 640 S CA -0.354 57.760 58.200 -0.143 0.000 0.920 640 S CB 1.663 64.819 63.200 -0.073 0.000 1.340 640 S HN 1.014 nan 8.310 nan 0.000 0.681 641 H N -1.695 117.291 119.070 -0.139 0.000 3.060 641 H HA 0.565 5.120 4.556 -0.000 0.000 0.330 641 H C -1.137 174.085 175.328 -0.175 0.000 1.305 641 H CA -1.148 54.801 56.048 -0.165 0.000 1.209 641 H CB -0.259 29.364 29.762 -0.231 0.000 1.913 641 H HN 0.659 nan 8.280 nan 0.000 0.534 642 L N 1.488 122.766 121.223 0.091 0.000 2.605 642 L HA -0.040 4.300 4.340 -0.000 0.000 0.296 642 L C 0.661 177.618 176.870 0.145 0.000 1.255 642 L CA -0.117 54.816 54.840 0.156 0.000 0.879 642 L CB 0.176 42.409 42.059 0.289 0.000 1.124 642 L HN 0.602 nan 8.230 nan 0.000 0.507 643 V N 5.571 125.558 119.914 0.123 0.000 2.509 643 V HA -0.025 4.094 4.120 -0.000 0.000 0.297 643 V C 0.040 176.321 176.094 0.311 0.000 1.014 643 V CA 0.514 62.878 62.300 0.106 0.000 1.127 643 V CB -0.374 31.526 31.823 0.128 0.000 0.925 643 V HN 0.370 nan 8.190 nan 0.000 0.480 644 F N 7.070 126.952 119.950 -0.113 0.000 2.410 644 F HA 0.511 5.038 4.527 -0.000 0.000 0.349 644 F C 0.413 175.809 175.800 -0.673 0.000 1.117 644 F CA -1.010 56.571 58.000 -0.698 0.000 1.104 644 F CB 1.466 40.115 39.000 -0.585 0.000 1.122 644 F HN 0.322 nan 8.300 nan 0.000 0.483 645 I N 4.438 124.501 120.570 -0.845 0.000 2.371 645 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 645 I C -0.287 175.931 176.117 0.169 0.000 1.031 645 I CA -0.310 60.952 61.300 -0.064 0.000 1.180 645 I CB 0.554 38.708 38.000 0.258 0.000 1.336 645 I HN 0.582 nan 8.210 nan 0.000 0.467 646 N N 5.083 123.864 118.700 0.135 0.000 2.497 646 N HA 0.190 4.930 4.740 -0.000 0.000 0.284 646 N C -0.803 174.791 175.510 0.140 0.000 1.459 646 N CA -0.086 53.109 53.050 0.241 0.000 0.899 646 N CB 1.372 39.909 38.487 0.083 0.000 1.316 646 N HN 0.589 nan 8.380 nan 0.000 0.500 647 T N -2.383 112.189 114.554 0.030 0.000 3.933 647 T HA 0.182 4.531 4.350 -0.000 0.000 0.357 647 T C 0.962 175.443 174.700 -0.364 0.000 1.077 647 T CA -0.904 61.093 62.100 -0.172 0.000 1.082 647 T CB 1.401 70.277 68.868 0.014 0.000 1.158 647 T HN 0.112 nan 8.240 nan 0.000 0.472 648 R N 1.806 121.855 120.500 -0.752 0.000 2.139 648 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 648 R C 1.296 177.562 176.300 -0.057 0.000 1.145 648 R CA 1.721 57.520 56.100 -0.502 0.000 0.976 648 R CB -0.792 29.308 30.300 -0.335 0.000 0.866 648 R HN 0.612 nan 8.270 nan 0.000 0.449 649 E N 0.748 120.949 120.200 0.002 0.000 2.204 649 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 649 E C 1.797 178.540 176.600 0.238 0.000 0.989 649 E CA 1.368 57.849 56.400 0.135 0.000 0.824 649 E CB -0.092 29.701 29.700 0.155 0.000 0.756 649 E HN 0.683 nan 8.360 nan 0.000 0.477 650 E N 0.373 120.721 120.200 0.246 0.000 2.107 650 E HA -0.240 4.109 4.350 -0.000 0.000 0.191 650 E C 1.972 178.706 176.600 0.224 0.000 0.982 650 E CA 0.804 57.382 56.400 0.298 0.000 0.809 650 E CB 0.115 30.020 29.700 0.342 0.000 0.756 650 E HN 0.067 nan 8.360 nan 0.000 0.459 651 Q N 0.772 120.723 119.800 0.251 0.000 2.119 651 Q HA -0.176 4.163 4.340 -0.000 0.000 0.201 651 Q C 1.880 177.994 176.000 0.189 0.000 0.972 651 Q CA 1.858 57.846 55.803 0.308 0.000 0.847 651 Q CB 0.037 29.073 28.738 0.497 0.000 0.903 651 Q HN 0.402 nan 8.270 nan 0.000 0.433 652 Q N -1.530 118.357 119.800 0.145 0.000 2.083 652 Q HA -0.139 4.200 4.340 -0.000 0.000 0.198 652 Q C 1.701 177.704 176.000 0.005 0.000 0.969 652 Q CA 1.276 57.126 55.803 0.078 0.000 0.838 652 Q CB -0.456 28.333 28.738 0.085 0.000 0.900 652 Q HN 0.494 nan 8.270 nan 0.000 0.436 653 W N 1.956 123.134 121.300 -0.203 0.000 2.354 653 W HA -0.173 4.487 4.660 -0.000 0.000 0.315 653 W C 1.724 178.040 176.519 -0.339 0.000 1.206 653 W CA 1.433 58.532 57.345 -0.409 0.000 1.290 653 W CB -0.297 28.534 29.460 -1.048 0.000 1.152 653 W HN -0.026 nan 8.180 nan 0.000 0.489 654 I N 0.927 121.326 120.570 -0.284 0.000 2.194 654 I HA -0.408 3.762 4.170 -0.000 0.000 0.246 654 I C 2.601 178.538 176.117 -0.299 0.000 1.093 654 I CA 2.036 63.132 61.300 -0.340 0.000 1.355 654 I CB -0.919 37.118 38.000 0.062 0.000 1.046 654 I HN 0.062 nan 8.210 nan 0.000 0.413 655 K N 1.508 121.821 120.400 -0.145 0.000 2.000 655 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 655 K C 2.108 178.613 176.600 -0.158 0.000 1.053 655 K CA 1.832 58.075 56.287 -0.074 0.000 0.946 655 K CB -0.038 32.433 32.500 -0.048 0.000 0.723 655 K HN 0.056 nan 8.250 nan 0.000 0.446 656 K N 0.550 120.791 120.400 -0.265 0.000 2.286 656 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 656 K C 1.959 178.309 176.600 -0.416 0.000 1.045 656 K CA 1.170 57.286 56.287 -0.284 0.000 0.935 656 K CB -0.150 32.176 32.500 -0.291 0.000 0.737 656 K HN 0.417 nan 8.250 nan 0.000 0.460 657 Q N -0.269 119.131 119.800 -0.666 0.000 2.472 657 Q HA 0.113 4.453 4.340 -0.000 0.000 0.208 657 Q C 0.708 176.234 176.000 -0.789 0.000 0.958 657 Q CA 0.361 55.613 55.803 -0.918 0.000 0.932 657 Q CB -0.093 27.747 28.738 -1.497 0.000 1.007 657 Q HN 0.382 nan 8.270 nan 0.000 0.508 658 M N 0.520 119.882 119.600 -0.396 0.000 2.120 658 M HA 0.095 4.575 4.480 -0.000 0.000 0.354 658 M C 0.928 177.072 176.300 -0.259 0.000 1.287 658 M CA -0.297 54.865 55.300 -0.230 0.000 1.103 658 M CB 1.452 34.098 32.600 0.077 0.000 1.623 658 M HN -0.204 nan 8.290 nan 0.000 0.471 659 V N 2.783 122.495 119.914 -0.337 0.000 2.325 659 V HA 0.076 4.196 4.120 -0.000 0.000 0.229 659 V C 1.378 177.219 176.094 -0.421 0.000 1.062 659 V CA 1.579 63.698 62.300 -0.301 0.000 1.039 659 V CB -0.855 30.817 31.823 -0.250 0.000 0.667 659 V HN 1.012 nan 8.190 nan 0.000 0.474 660 G N -0.381 108.153 108.800 -0.444 0.000 2.504 660 G HA2 0.288 4.248 3.960 -0.000 0.000 0.257 660 G HA3 0.288 4.248 3.960 -0.000 0.000 0.257 660 G C -0.249 174.167 174.900 -0.807 0.000 1.451 660 G CA -0.476 44.349 45.100 -0.458 0.000 1.059 660 G HN 0.350 nan 8.290 nan 0.000 0.550 661 R N 0.547 120.788 120.500 -0.433 0.000 3.559 661 R HA 0.356 4.696 4.340 -0.000 0.000 0.273 661 R C -0.861 175.320 176.300 -0.199 0.000 1.423 661 R CA -0.241 55.700 56.100 -0.265 0.000 1.581 661 R CB 0.395 30.707 30.300 0.020 0.000 1.338 661 R HN 0.621 nan 8.270 nan 0.000 0.667 662 E N -1.127 118.892 120.200 -0.301 0.000 2.227 662 E HA 0.497 4.847 4.350 -0.000 0.000 0.268 662 E C -0.838 175.603 176.600 -0.265 0.000 0.907 662 E CA -1.057 55.169 56.400 -0.291 0.000 0.786 662 E CB 1.530 30.991 29.700 -0.399 0.000 1.191 662 E HN 0.070 nan 8.360 nan 0.000 0.411 663 S N 1.825 117.357 115.700 -0.280 0.000 2.423 663 S HA 0.303 4.773 4.470 -0.000 0.000 0.317 663 S C -0.358 173.991 174.600 -0.418 0.000 1.065 663 S CA -0.967 57.095 58.200 -0.230 0.000 1.111 663 S CB -0.043 63.082 63.200 -0.126 0.000 0.968 663 S HN 0.468 nan 8.310 nan 0.000 0.474 664 H N 1.644 120.615 119.070 -0.165 0.000 2.629 664 H HA 0.154 4.710 4.556 -0.000 0.000 0.357 664 H C -0.176 175.112 175.328 -0.067 0.000 1.121 664 H CA -0.060 55.911 56.048 -0.128 0.000 1.406 664 H CB 0.589 30.330 29.762 -0.035 0.000 1.456 664 H HN 0.669 nan 8.280 nan 0.000 0.579 665 W N 2.617 124.005 121.300 0.147 0.000 2.093 665 W HA 0.304 4.963 4.660 -0.000 0.000 0.352 665 W C 0.766 177.405 176.519 0.200 0.000 1.294 665 W CA -0.326 57.116 57.345 0.161 0.000 1.290 665 W CB 0.474 30.109 29.460 0.292 0.000 1.149 665 W HN 0.439 nan 8.180 nan 0.000 0.606 666 I N -1.239 119.652 120.570 0.535 0.000 2.994 666 I HA 0.638 4.808 4.170 -0.000 0.000 0.306 666 I C 0.501 176.937 176.117 0.530 0.000 1.195 666 I CA -1.414 60.125 61.300 0.398 0.000 1.001 666 I CB 1.885 39.993 38.000 0.179 0.000 1.244 666 I HN 0.529 nan 8.210 nan 0.000 0.437 667 G N 3.899 113.085 108.800 0.642 0.000 3.180 667 G HA2 0.376 4.335 3.960 -0.000 0.000 0.252 667 G HA3 0.376 4.335 3.960 -0.000 0.000 0.252 667 G C -0.619 174.655 174.900 0.623 0.000 0.871 667 G CA 0.160 45.708 45.100 0.747 0.000 1.979 667 G HN 0.460 nan 8.290 nan 0.000 0.624 668 L N 1.462 122.905 121.223 0.366 0.000 2.439 668 L HA 0.786 5.125 4.340 -0.000 0.000 0.270 668 L C -0.083 176.976 176.870 0.315 0.000 0.972 668 L CA -0.409 54.477 54.840 0.077 0.000 0.836 668 L CB 2.123 43.901 42.059 -0.469 0.000 1.255 668 L HN 0.215 nan 8.230 nan 0.000 0.404 669 T N -0.092 114.617 114.554 0.257 0.000 2.778 669 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 669 T C -0.748 173.759 174.700 -0.322 0.000 1.144 669 T CA 0.034 62.167 62.100 0.056 0.000 1.010 669 T CB 1.836 70.619 68.868 -0.142 0.000 1.325 669 T HN 0.679 nan 8.240 nan 0.000 0.515 670 D N -0.409 119.557 120.400 -0.723 0.000 2.692 670 D HA 0.102 4.742 4.640 -0.000 0.000 0.290 670 D C 1.223 177.258 176.300 -0.442 0.000 1.455 670 D CA 0.012 53.554 54.000 -0.763 0.000 0.796 670 D CB -0.171 39.778 40.800 -1.419 0.000 1.131 670 D HN 0.489 nan 8.370 nan 0.000 0.467 671 S N 0.330 115.854 115.700 -0.294 0.000 2.419 671 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 671 S C 1.705 176.228 174.600 -0.129 0.000 1.016 671 S CA 0.957 59.050 58.200 -0.179 0.000 0.974 671 S CB -0.130 63.000 63.200 -0.116 0.000 0.786 671 S HN 0.376 nan 8.310 nan 0.000 0.492 672 E N 0.717 120.843 120.200 -0.122 0.000 2.190 672 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 672 E C -0.052 176.489 176.600 -0.098 0.000 0.978 672 E CA 0.292 56.641 56.400 -0.085 0.000 0.839 672 E CB 0.356 30.021 29.700 -0.059 0.000 0.787 672 E HN 0.113 nan 8.360 nan 0.000 0.473 673 R N 1.506 121.921 120.500 -0.141 0.000 2.539 673 R HA 0.186 4.526 4.340 -0.000 0.000 0.295 673 R C -1.434 174.738 176.300 -0.213 0.000 1.138 673 R CA -0.598 55.417 56.100 -0.141 0.000 0.936 673 R CB 1.359 31.595 30.300 -0.107 0.000 1.182 673 R HN 0.011 nan 8.270 nan 0.000 0.459 674 E N 2.324 122.408 120.200 -0.194 0.000 2.529 674 E HA -0.026 4.324 4.350 -0.000 0.000 0.259 674 E C 0.327 176.788 176.600 -0.231 0.000 0.966 674 E CA 0.989 57.248 56.400 -0.234 0.000 0.937 674 E CB 0.167 29.772 29.700 -0.159 0.000 0.923 674 E HN 0.502 nan 8.360 nan 0.000 0.468 675 N N 2.424 120.940 118.700 -0.307 0.000 2.909 675 N HA -0.259 4.481 4.740 -0.000 0.000 0.242 675 N C -0.714 174.710 175.510 -0.144 0.000 0.975 675 N CA 1.263 54.201 53.050 -0.186 0.000 0.921 675 N CB -0.778 37.646 38.487 -0.105 0.000 1.112 675 N HN 0.644 nan 8.380 nan 0.000 0.581 676 E N 0.055 120.102 120.200 -0.255 0.000 2.683 676 E HA 0.182 4.531 4.350 -0.000 0.000 0.224 676 E C -0.788 175.715 176.600 -0.161 0.000 1.046 676 E CA -0.614 55.715 56.400 -0.117 0.000 0.811 676 E CB 0.264 29.911 29.700 -0.089 0.000 1.296 676 E HN 0.102 nan 8.360 nan 0.000 0.421 677 W N 3.069 124.361 121.300 -0.012 0.000 2.251 677 W HA 0.177 4.837 4.660 -0.000 0.000 0.327 677 W C 0.190 176.644 176.519 -0.108 0.000 1.361 677 W CA -0.071 57.260 57.345 -0.022 0.000 1.234 677 W CB 0.553 30.073 29.460 0.099 0.000 1.212 677 W HN 0.195 nan 8.180 nan 0.000 0.557 678 K N 2.766 123.178 120.400 0.020 0.000 2.513 678 K HA 0.284 4.603 4.320 -0.000 0.000 0.251 678 K C -0.942 175.585 176.600 -0.121 0.000 0.939 678 K CA -0.939 55.308 56.287 -0.067 0.000 0.793 678 K CB 1.523 34.014 32.500 -0.016 0.000 1.241 678 K HN 0.335 nan 8.250 nan 0.000 0.431 679 W N 2.596 123.849 121.300 -0.077 0.000 2.042 679 W HA 0.065 4.725 4.660 -0.000 0.000 0.358 679 W C 0.698 177.024 176.519 -0.321 0.000 1.325 679 W CA -0.604 56.533 57.345 -0.346 0.000 1.311 679 W CB 0.268 29.263 29.460 -0.775 0.000 1.210 679 W HN 0.356 nan 8.180 nan 0.000 0.620 680 L N 3.305 124.465 121.223 -0.104 0.000 2.697 680 L HA 0.015 4.355 4.340 -0.000 0.000 0.239 680 L C 0.240 177.161 176.870 0.085 0.000 1.430 680 L CA 0.707 55.619 54.840 0.120 0.000 1.193 680 L CB -1.200 41.103 42.059 0.407 0.000 1.516 680 L HN 0.533 nan 8.230 nan 0.000 0.439 681 D N -1.205 119.200 120.400 0.009 0.000 4.051 681 D HA -0.020 4.620 4.640 -0.000 0.000 0.224 681 D C 0.775 177.101 176.300 0.043 0.000 1.327 681 D CA 0.437 54.463 54.000 0.043 0.000 0.794 681 D CB -0.530 40.315 40.800 0.074 0.000 1.621 681 D HN 0.299 nan 8.370 nan 0.000 0.649 682 G N 0.612 109.437 108.800 0.042 0.000 2.322 682 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 682 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 682 G C 0.680 175.626 174.900 0.077 0.000 0.992 682 G CA 0.968 46.097 45.100 0.048 0.000 0.624 682 G HN 0.572 nan 8.290 nan 0.000 0.543 683 T N 1.744 116.365 114.554 0.111 0.000 2.946 683 T HA 0.400 4.750 4.350 -0.000 0.000 0.312 683 T C 0.924 175.765 174.700 0.235 0.000 1.066 683 T CA 0.841 63.057 62.100 0.193 0.000 1.138 683 T CB 0.902 69.921 68.868 0.252 0.000 1.014 683 T HN 1.250 nan 8.240 nan 0.000 0.544 684 S N 3.970 119.802 115.700 0.220 0.000 2.422 684 S HA 0.355 4.824 4.470 -0.000 0.000 0.298 684 S C -2.492 172.288 174.600 0.299 0.000 1.118 684 S CA -1.654 56.661 58.200 0.192 0.000 1.083 684 S CB 0.987 64.276 63.200 0.148 0.000 0.971 684 S HN 0.462 nan 8.310 nan 0.000 0.478 685 P HA 0.127 nan 4.420 nan 0.000 0.258 685 P C -0.153 177.375 177.300 0.380 0.000 1.563 685 P CA -0.067 63.330 63.100 0.494 0.000 1.241 685 P CB 0.197 32.042 31.700 0.241 0.000 1.811 686 D N 0.529 121.148 120.400 0.365 0.000 2.218 686 D HA -0.158 4.481 4.640 -0.000 0.000 0.204 686 D C 0.376 176.870 176.300 0.325 0.000 0.976 686 D CA 1.398 55.566 54.000 0.280 0.000 0.853 686 D CB -0.058 40.886 40.800 0.240 0.000 0.939 686 D HN 0.400 nan 8.370 nan 0.000 0.481 687 Y N 1.547 122.019 120.300 0.286 0.000 2.328 687 Y HA 0.355 4.904 4.550 -0.000 0.000 0.337 687 Y C -0.362 175.712 175.900 0.291 0.000 1.008 687 Y CA -0.742 57.512 58.100 0.256 0.000 1.129 687 Y CB 0.652 39.284 38.460 0.286 0.000 1.185 687 Y HN -0.356 nan 8.280 nan 0.000 0.476 688 K N 3.797 123.862 120.400 -0.560 0.000 2.395 688 K HA 0.443 4.763 4.320 -0.000 0.000 0.247 688 K C -1.163 174.610 176.600 -1.378 0.000 0.973 688 K CA -1.185 54.578 56.287 -0.874 0.000 0.828 688 K CB 1.913 34.229 32.500 -0.307 0.000 1.272 688 K HN 0.545 nan 8.250 nan 0.000 0.439 689 N N 0.957 118.427 118.700 -2.049 0.000 2.605 689 N HA 0.165 4.904 4.740 -0.000 0.000 0.265 689 N C -1.855 172.768 175.510 -1.478 0.000 1.625 689 N CA -0.369 51.786 53.050 -1.491 0.000 0.862 689 N CB 0.284 38.068 38.487 -1.172 0.000 1.415 689 N HN 0.460 nan 8.380 nan 0.000 0.513 690 W N 1.366 122.112 121.300 -0.923 0.000 2.049 690 W HA 0.367 5.027 4.660 -0.001 0.000 0.356 690 W C 1.308 177.634 176.519 -0.322 0.000 1.323 690 W CA -0.333 56.696 57.345 -0.527 0.000 1.336 690 W CB 0.514 29.739 29.460 -0.392 0.000 1.176 690 W HN -0.008 nan 8.180 nan 0.000 0.623 691 K N 0.768 121.227 120.400 0.098 0.000 2.488 691 K HA 0.643 4.962 4.320 -0.000 0.000 0.255 691 K C -0.273 176.333 176.600 0.009 0.000 1.036 691 K CA -0.675 55.625 56.287 0.021 0.000 0.990 691 K CB 0.471 32.986 32.500 0.025 0.000 1.304 691 K HN 0.486 nan 8.250 nan 0.000 0.505 692 A N 0.026 122.835 122.820 -0.018 0.000 2.450 692 A HA 0.397 4.717 4.320 -0.000 0.000 0.255 692 A C 0.657 178.219 177.584 -0.037 0.000 1.096 692 A CA 0.530 52.549 52.037 -0.030 0.000 0.778 692 A CB -0.648 18.332 19.000 -0.032 0.000 1.031 692 A HN 0.950 nan 8.150 nan 0.000 0.494 693 G N 1.507 110.278 108.800 -0.049 0.000 2.246 693 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.273 693 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.273 693 G C -0.175 174.677 174.900 -0.078 0.000 1.055 693 G CA 0.390 45.458 45.100 -0.053 0.000 0.851 693 G HN 0.881 nan 8.290 nan 0.000 0.500 694 Q N -0.500 119.220 119.800 -0.133 0.000 2.397 694 Q HA 0.527 4.867 4.340 -0.000 0.000 0.275 694 Q C -2.615 172.987 176.000 -0.663 0.000 1.090 694 Q CA -1.993 53.664 55.803 -0.244 0.000 0.809 694 Q CB 2.752 31.480 28.738 -0.017 0.000 1.362 694 Q HN 0.313 nan 8.270 nan 0.000 0.431 695 P HA 0.092 nan 4.420 nan 0.000 0.287 695 P C -0.065 177.125 177.300 -0.183 0.000 1.307 695 P CA -0.147 62.620 63.100 -0.554 0.000 0.777 695 P CB 0.912 32.267 31.700 -0.576 0.000 0.883 696 D N 2.645 123.013 120.400 -0.054 0.000 2.317 696 D HA -0.163 4.477 4.640 -0.000 0.000 0.211 696 D C 0.485 176.831 176.300 0.077 0.000 0.966 696 D CA 0.075 54.099 54.000 0.041 0.000 0.876 696 D CB -0.740 40.155 40.800 0.158 0.000 0.927 696 D HN 0.350 nan 8.370 nan 0.000 0.519 697 N N 0.226 118.996 118.700 0.116 0.000 2.714 697 N HA -0.203 4.536 4.740 -0.000 0.000 0.253 697 N C -0.715 174.923 175.510 0.214 0.000 1.024 697 N CA 0.301 53.426 53.050 0.125 0.000 0.726 697 N CB -1.674 36.794 38.487 -0.032 0.000 0.908 697 N HN 0.449 nan 8.380 nan 0.000 0.542 698 W N 0.603 121.964 121.300 0.102 0.000 2.170 698 W HA 0.334 4.994 4.660 -0.000 0.000 0.342 698 W C 1.355 177.960 176.519 0.144 0.000 1.294 698 W CA 1.490 58.913 57.345 0.130 0.000 1.246 698 W CB 0.161 29.658 29.460 0.062 0.000 1.156 698 W HN 0.753 nan 8.180 nan 0.000 0.572 699 G N 3.208 111.783 108.800 -0.375 0.000 2.148 699 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 699 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 699 G C 0.751 175.587 174.900 -0.108 0.000 0.981 699 G CA 0.426 45.418 45.100 -0.181 0.000 0.670 699 G HN 1.007 nan 8.290 nan 0.000 0.528 700 H N -0.215 118.753 119.070 -0.170 0.000 2.611 700 H HA 0.355 4.911 4.556 -0.000 0.000 0.283 700 H C 1.435 176.698 175.328 -0.109 0.000 1.075 700 H CA 0.819 56.805 56.048 -0.104 0.000 1.184 700 H CB -0.395 29.306 29.762 -0.101 0.000 1.294 700 H HN 0.488 nan 8.280 nan 0.000 0.619 701 G N -0.625 107.954 108.800 -0.368 0.000 2.709 701 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.197 701 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.197 701 G C 0.951 175.830 174.900 -0.034 0.000 1.111 701 G CA -0.318 44.606 45.100 -0.294 0.000 0.716 701 G HN 0.527 nan 8.290 nan 0.000 0.754 702 H N -0.093 118.888 119.070 -0.148 0.000 2.505 702 H HA 0.434 4.989 4.556 -0.000 0.000 0.289 702 H C 0.943 176.255 175.328 -0.026 0.000 1.052 702 H CA -0.072 55.934 56.048 -0.071 0.000 1.156 702 H CB 0.822 30.553 29.762 -0.053 0.000 1.507 702 H HN 0.463 nan 8.280 nan 0.000 0.548 703 G N 0.437 109.288 108.800 0.085 0.000 2.340 703 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.299 703 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.299 703 G C -2.170 172.766 174.900 0.059 0.000 1.291 703 G CA -0.802 44.339 45.100 0.069 0.000 0.841 703 G HN -0.155 nan 8.290 nan 0.000 0.500 704 P HA 0.220 nan 4.420 nan 0.000 0.242 704 P C 1.214 178.552 177.300 0.064 0.000 1.197 704 P CA 1.709 64.839 63.100 0.049 0.000 0.765 704 P CB 0.254 31.979 31.700 0.043 0.000 0.936 705 G N 1.068 109.926 108.800 0.096 0.000 2.584 705 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.229 705 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.229 705 G C -1.167 173.828 174.900 0.158 0.000 1.320 705 G CA -0.593 44.584 45.100 0.128 0.000 0.891 705 G HN 0.323 nan 8.290 nan 0.000 0.573 706 E N 0.919 121.227 120.200 0.180 0.000 2.141 706 E HA 0.472 4.822 4.350 -0.000 0.000 0.259 706 E C -1.134 175.598 176.600 0.221 0.000 0.883 706 E CA -0.555 55.994 56.400 0.247 0.000 0.744 706 E CB 1.462 31.343 29.700 0.302 0.000 1.150 706 E HN 0.384 nan 8.360 nan 0.000 0.420 707 D N 2.250 122.734 120.400 0.138 0.000 2.696 707 D HA 0.158 4.797 4.640 -0.000 0.000 0.269 707 D C -0.845 175.447 176.300 -0.013 0.000 1.319 707 D CA 0.004 53.978 54.000 -0.044 0.000 0.826 707 D CB 0.387 41.082 40.800 -0.175 0.000 1.086 707 D HN 0.244 nan 8.370 nan 0.000 0.481 708 c N 1.648 120.413 118.600 0.276 0.000 2.781 708 c HA 0.664 5.234 4.570 -0.000 0.000 0.348 708 c C 0.832 175.344 174.090 0.703 0.000 1.051 708 c CA -1.179 55.229 56.329 0.132 0.000 1.347 708 c CB 0.265 42.432 42.510 -0.572 0.000 1.846 708 c HN 0.396 nan 8.230 nan 0.000 0.473 709 A N 2.236 125.468 122.820 0.686 0.000 2.429 709 A HA 0.746 5.066 4.320 -0.000 0.000 0.242 709 A C 0.531 178.497 177.584 0.637 0.000 1.088 709 A CA 0.539 52.903 52.037 0.545 0.000 0.784 709 A CB 0.133 19.140 19.000 0.012 0.000 1.038 709 A HN 1.454 nan 8.150 nan 0.000 0.501 710 G N -0.714 108.455 108.800 0.616 0.000 2.755 710 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 710 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 710 G C -1.179 173.928 174.900 0.345 0.000 1.441 710 G CA -0.729 44.577 45.100 0.344 0.000 0.964 710 G HN 1.000 nan 8.290 nan 0.000 0.540 711 L N 3.644 124.967 121.223 0.167 0.000 2.369 711 L HA 0.538 4.878 4.340 -0.000 0.000 0.279 711 L C 0.685 177.693 176.870 0.229 0.000 1.108 711 L CA -0.830 54.132 54.840 0.204 0.000 0.852 711 L CB 0.075 42.232 42.059 0.163 0.000 1.169 711 L HN 0.521 nan 8.230 nan 0.000 0.452 712 I N 2.097 122.825 120.570 0.264 0.000 2.532 712 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 712 I C -0.559 175.690 176.117 0.219 0.000 1.014 712 I CA -0.767 60.669 61.300 0.226 0.000 1.340 712 I CB 0.707 38.819 38.000 0.187 0.000 1.422 712 I HN 0.493 nan 8.210 nan 0.000 0.528 713 Y N 5.653 125.979 120.300 0.043 0.000 2.730 713 Y HA 0.378 4.928 4.550 -0.000 0.000 0.354 713 Y C 0.729 176.639 175.900 0.017 0.000 1.139 713 Y CA 0.326 58.439 58.100 0.022 0.000 1.516 713 Y CB -0.025 38.427 38.460 -0.012 0.000 1.204 713 Y HN 0.834 nan 8.280 nan 0.000 0.520 714 A N 2.547 125.242 122.820 -0.209 0.000 2.417 714 A HA 0.356 4.675 4.320 -0.000 0.000 0.220 714 A C 1.216 178.739 177.584 -0.102 0.000 2.888 714 A CA 0.254 52.157 52.037 -0.223 0.000 1.565 714 A CB -1.112 17.820 19.000 -0.113 0.000 0.163 714 A HN 1.664 nan 8.150 nan 0.000 0.546 715 G N 0.222 109.020 108.800 -0.004 0.000 2.780 715 G HA2 0.070 4.030 3.960 -0.000 0.000 0.237 715 G HA3 0.070 4.030 3.960 -0.000 0.000 0.237 715 G C 0.153 175.140 174.900 0.146 0.000 1.965 715 G CA 0.620 45.760 45.100 0.067 0.000 1.577 715 G HN 1.701 nan 8.290 nan 0.000 0.543 716 Q N 1.621 121.447 119.800 0.044 0.000 2.352 716 Q HA 0.062 4.402 4.340 -0.000 0.000 0.326 716 Q C -0.046 176.040 176.000 0.144 0.000 1.135 716 Q CA 0.566 56.345 55.803 -0.040 0.000 1.000 716 Q CB 0.256 28.946 28.738 -0.080 0.000 1.237 716 Q HN 0.639 nan 8.270 nan 0.000 0.409 717 W N 1.000 122.196 121.300 -0.173 0.000 2.166 717 W HA 0.546 5.206 4.660 -0.000 0.000 0.364 717 W C 0.473 176.964 176.519 -0.047 0.000 1.344 717 W CA -0.899 56.310 57.345 -0.228 0.000 1.471 717 W CB -0.347 28.691 29.460 -0.703 0.000 1.220 717 W HN 0.866 nan 8.180 nan 0.000 0.666 718 N N 0.020 118.889 118.700 0.282 0.000 2.859 718 N HA 0.119 4.859 4.740 -0.000 0.000 0.250 718 N C -1.952 173.676 175.510 0.197 0.000 1.341 718 N CA -0.488 52.693 53.050 0.218 0.000 0.881 718 N CB 1.396 39.784 38.487 -0.164 0.000 1.516 718 N HN 0.322 nan 8.380 nan 0.000 0.503 719 D N 0.949 121.455 120.400 0.177 0.000 2.175 719 D HA 0.413 5.053 4.640 -0.000 0.000 0.248 719 D C -0.686 175.653 176.300 0.064 0.000 1.047 719 D CA 0.061 54.277 54.000 0.359 0.000 0.883 719 D CB 0.827 41.960 40.800 0.555 0.000 1.180 719 D HN 0.310 nan 8.370 nan 0.000 0.438 720 F N -0.872 119.313 119.950 0.391 0.000 2.654 720 F HA 0.289 4.816 4.527 -0.000 0.000 0.334 720 F C 0.655 176.670 175.800 0.358 0.000 1.078 720 F CA -1.299 56.896 58.000 0.325 0.000 0.986 720 F CB 1.123 40.273 39.000 0.250 0.000 1.362 720 F HN 0.210 nan 8.300 nan 0.000 0.498 721 Q N 1.425 121.539 119.800 0.523 0.000 2.323 721 Q HA 0.309 4.649 4.340 -0.000 0.000 0.257 721 Q C -1.008 175.242 176.000 0.416 0.000 1.022 721 Q CA -0.444 55.583 55.803 0.373 0.000 0.919 721 Q CB 0.489 29.403 28.738 0.293 0.000 1.220 721 Q HN 0.771 nan 8.270 nan 0.000 0.427 722 c N 4.904 123.663 118.600 0.265 0.000 2.611 722 c HA 0.006 4.576 4.570 -0.000 0.000 0.416 722 c C 0.363 174.577 174.090 0.207 0.000 1.366 722 c CA 0.134 56.545 56.329 0.135 0.000 1.761 722 c CB -1.008 41.466 42.510 -0.061 0.000 2.619 722 c HN 1.058 nan 8.230 nan 0.000 0.606 723 E N 0.171 120.523 120.200 0.253 0.000 2.936 723 E HA -0.120 4.229 4.350 -0.000 0.000 0.328 723 E C -1.393 175.379 176.600 0.286 0.000 0.912 723 E CA 0.286 56.825 56.400 0.233 0.000 1.060 723 E CB -1.258 28.538 29.700 0.160 0.000 1.475 723 E HN 0.852 nan 8.360 nan 0.000 0.395 724 D N 0.483 121.147 120.400 0.440 0.000 2.378 724 D HA 0.223 4.862 4.640 -0.000 0.000 0.265 724 D C -0.280 176.210 176.300 0.316 0.000 1.229 724 D CA -0.439 53.764 54.000 0.339 0.000 0.914 724 D CB 1.474 42.464 40.800 0.318 0.000 1.140 724 D HN -0.052 nan 8.370 nan 0.000 0.516 725 V N 2.633 122.691 119.914 0.239 0.000 3.050 725 V HA -0.204 3.915 4.120 -0.000 0.000 0.283 725 V C 0.222 176.341 176.094 0.042 0.000 1.384 725 V CA 1.011 63.417 62.300 0.178 0.000 1.419 725 V CB -0.647 31.227 31.823 0.086 0.000 0.820 725 V HN 0.605 nan 8.190 nan 0.000 0.463 726 N N 2.829 121.552 118.700 0.038 0.000 2.710 726 N HA 0.320 5.060 4.740 -0.000 0.000 0.257 726 N C -0.909 174.460 175.510 -0.236 0.000 1.140 726 N CA -0.841 52.023 53.050 -0.309 0.000 0.953 726 N CB 0.970 38.895 38.487 -0.936 0.000 1.664 726 N HN 0.671 nan 8.380 nan 0.000 0.497 727 N N 0.539 118.980 118.700 -0.432 0.000 2.374 727 N HA 0.306 5.046 4.740 -0.000 0.000 0.241 727 N C -1.030 174.357 175.510 -0.204 0.000 1.262 727 N CA 0.502 53.222 53.050 -0.551 0.000 0.880 727 N CB 0.311 38.295 38.487 -0.839 0.000 1.105 727 N HN 0.368 nan 8.380 nan 0.000 0.438 728 F N -1.174 118.924 119.950 0.246 0.000 2.691 728 F HA 0.768 5.295 4.527 -0.000 0.000 0.334 728 F C -0.700 175.202 175.800 0.170 0.000 1.107 728 F CA -1.262 56.933 58.000 0.324 0.000 0.991 728 F CB 0.944 40.120 39.000 0.293 0.000 1.400 728 F HN 0.120 nan 8.300 nan 0.000 0.503 729 I N 1.177 121.945 120.570 0.331 0.000 2.569 729 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 729 I C -1.384 174.757 176.117 0.040 0.000 1.088 729 I CA -0.509 60.738 61.300 -0.088 0.000 1.047 729 I CB 2.003 39.759 38.000 -0.406 0.000 1.237 729 I HN 0.641 nan 8.210 nan 0.000 0.421 730 c N 4.237 122.834 118.600 -0.005 0.000 2.435 730 c HA 0.647 5.217 4.570 -0.000 0.000 0.333 730 c C 0.017 174.026 174.090 -0.134 0.000 1.202 730 c CA -0.385 55.931 56.329 -0.022 0.000 1.830 730 c CB 1.471 44.031 42.510 0.083 0.000 2.326 730 c HN 0.772 nan 8.230 nan 0.000 0.507 731 E N 1.703 121.729 120.200 -0.290 0.000 2.367 731 E HA 0.673 5.023 4.350 -0.000 0.000 0.273 731 E C -1.573 174.639 176.600 -0.646 0.000 0.903 731 E CA -0.541 55.572 56.400 -0.478 0.000 0.764 731 E CB 1.690 31.013 29.700 -0.628 0.000 1.252 731 E HN 0.826 nan 8.360 nan 0.000 0.446 732 K N 2.081 122.210 120.400 -0.452 0.000 2.569 732 K HA 0.248 4.567 4.320 -0.000 0.000 0.259 732 K C -1.520 174.929 176.600 -0.252 0.000 0.932 732 K CA -0.955 55.112 56.287 -0.365 0.000 0.833 732 K CB 1.495 33.842 32.500 -0.255 0.000 1.340 732 K HN 0.291 nan 8.250 nan 0.000 0.429 733 D N 3.581 123.878 120.400 -0.173 0.000 2.338 733 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 733 D C 0.001 176.232 176.300 -0.116 0.000 1.237 733 D CA -0.026 53.900 54.000 -0.124 0.000 0.883 733 D CB 0.724 41.481 40.800 -0.072 0.000 1.087 733 D HN 0.583 nan 8.370 nan 0.000 0.485 734 R N 0.000 120.431 120.500 -0.115 0.000 2.786 734 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 734 R CA 0.000 56.034 56.100 -0.109 0.000 0.921 734 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 734 R HN 0.000 nan 8.270 nan 0.000 0.535