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 1k0y_1_D DATA FIRST_RESID 601 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 601 V C 0.000 176.103 176.094 0.015 0.000 1.182 601 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 601 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 602 H N 2.002 121.046 119.070 -0.045 0.000 2.597 602 H HA 0.766 5.328 4.556 0.011 0.000 0.303 602 H C -1.971 173.329 175.328 -0.047 0.000 1.057 602 H CA -0.425 55.597 56.048 -0.043 0.000 1.261 602 H CB 1.519 31.261 29.762 -0.033 0.000 1.397 602 H HN 0.589 nan 8.280 nan 0.000 0.461 603 L N 4.169 125.074 121.223 -0.531 0.000 2.346 603 L HA 0.201 4.548 4.340 0.011 0.000 0.274 603 L C 0.726 177.305 176.870 -0.486 0.000 1.007 603 L CA -0.560 54.029 54.840 -0.418 0.000 0.818 603 L CB 2.054 43.965 42.059 -0.247 0.000 1.284 603 L HN 0.734 nan 8.230 nan 0.000 0.424 604 T N -0.338 114.026 114.554 -0.316 0.000 2.813 604 T HA 0.270 4.627 4.350 0.011 0.000 0.297 604 T C -1.922 172.694 174.700 -0.141 0.000 1.036 604 T CA -1.275 60.707 62.100 -0.197 0.000 1.044 604 T CB 0.721 69.530 68.868 -0.099 0.000 0.993 604 T HN 0.423 nan 8.240 nan 0.000 0.535 605 P HA -0.182 nan 4.420 nan 0.000 0.216 605 P C 1.526 178.786 177.300 -0.066 0.000 1.157 605 P CA 1.751 64.809 63.100 -0.070 0.000 0.880 605 P CB -0.055 31.619 31.700 -0.043 0.000 0.791 606 E N 0.160 120.326 120.200 -0.057 0.000 2.110 606 E HA -0.208 4.149 4.350 0.011 0.000 0.193 606 E C 1.808 178.371 176.600 -0.063 0.000 0.988 606 E CA 1.260 57.631 56.400 -0.049 0.000 0.804 606 E CB -1.063 28.614 29.700 -0.038 0.000 0.745 606 E HN 0.296 nan 8.360 nan 0.000 0.458 607 E N 0.924 121.073 120.200 -0.085 0.000 2.072 607 E HA -0.155 4.202 4.350 0.011 0.000 0.191 607 E C 2.053 178.578 176.600 -0.126 0.000 0.985 607 E CA 0.958 57.294 56.400 -0.105 0.000 0.801 607 E CB -0.079 29.546 29.700 -0.124 0.000 0.750 607 E HN 0.234 nan 8.360 nan 0.000 0.452 608 K N 0.538 120.862 120.400 -0.127 0.000 2.057 608 K HA -0.093 4.234 4.320 0.011 0.000 0.206 608 K C 2.327 178.872 176.600 -0.091 0.000 1.050 608 K CA 1.162 57.372 56.287 -0.128 0.000 0.935 608 K CB 0.077 32.504 32.500 -0.121 0.000 0.715 608 K HN -0.062 nan 8.250 nan 0.000 0.439 609 S N 0.554 116.216 115.700 -0.064 0.000 2.368 609 S HA -0.157 4.320 4.470 0.011 0.000 0.225 609 S C 1.984 176.575 174.600 -0.016 0.000 1.030 609 S CA 1.226 59.406 58.200 -0.034 0.000 0.999 609 S CB -0.199 62.985 63.200 -0.027 0.000 0.844 609 S HN 0.476 nan 8.310 nan 0.000 0.459 610 A N 1.093 123.898 122.820 -0.025 0.000 1.902 610 A HA -0.045 4.282 4.320 0.011 0.000 0.217 610 A C 2.349 179.970 177.584 0.061 0.000 1.181 610 A CA 1.507 53.549 52.037 0.009 0.000 0.623 610 A CB -0.890 18.104 19.000 -0.011 0.000 0.818 610 A HN 0.340 nan 8.150 nan 0.000 0.443 611 V N -0.520 119.362 119.914 -0.053 0.000 2.270 611 V HA -0.219 3.908 4.120 0.011 0.000 0.245 611 V C 2.767 178.919 176.094 0.098 0.000 1.043 611 V CA 2.512 64.726 62.300 -0.145 0.000 1.014 611 V CB -1.215 30.348 31.823 -0.434 0.000 0.645 611 V HN 0.592 nan 8.190 nan 0.000 0.447 612 T N 0.274 114.849 114.554 0.036 0.000 2.746 612 T HA -0.157 4.200 4.350 0.011 0.000 0.267 612 T C 2.023 176.810 174.700 0.144 0.000 1.039 612 T CA 1.661 63.816 62.100 0.092 0.000 1.142 612 T CB -0.413 68.467 68.868 0.020 0.000 0.866 612 T HN 0.561 nan 8.240 nan 0.000 0.444 613 A N 0.904 123.781 122.820 0.095 0.000 1.898 613 A HA 0.021 4.348 4.320 0.011 0.000 0.216 613 A C 2.238 179.868 177.584 0.076 0.000 1.181 613 A CA 1.213 53.294 52.037 0.073 0.000 0.620 613 A CB -0.776 18.248 19.000 0.040 0.000 0.819 613 A HN 0.420 nan 8.150 nan 0.000 0.442 614 L N -1.431 119.857 121.223 0.109 0.000 2.056 614 L HA -0.097 4.250 4.340 0.011 0.000 0.207 614 L C 2.293 179.200 176.870 0.062 0.000 1.078 614 L CA 1.552 56.383 54.840 -0.015 0.000 0.749 614 L CB -0.401 41.678 42.059 0.033 0.000 0.901 614 L HN 0.681 nan 8.230 nan 0.000 0.433 615 W N 0.214 121.574 121.300 0.100 0.000 2.392 615 W HA -0.125 4.541 4.660 0.010 0.000 0.279 615 W C 1.905 178.478 176.519 0.090 0.000 1.225 615 W CA 1.149 58.575 57.345 0.136 0.000 1.233 615 W CB -0.250 29.327 29.460 0.196 0.000 1.122 615 W HN 0.393 nan 8.180 nan 0.000 0.561 616 G N 0.533 109.425 108.800 0.154 0.000 2.470 616 G HA2 -0.261 3.705 3.960 0.011 0.000 0.220 616 G HA3 -0.261 3.705 3.960 0.011 0.000 0.220 616 G C 1.434 176.338 174.900 0.007 0.000 1.121 616 G CA 0.600 45.743 45.100 0.072 0.000 0.766 616 G HN 0.264 nan 8.290 nan 0.000 0.553 617 K N -0.286 120.114 120.400 0.001 0.000 2.367 617 K HA 0.227 4.553 4.320 0.011 0.000 0.194 617 K C 0.076 176.721 176.600 0.075 0.000 1.027 617 K CA -0.275 56.058 56.287 0.076 0.000 1.075 617 K CB 1.090 33.701 32.500 0.184 0.000 0.845 617 K HN 0.104 nan 8.250 nan 0.000 0.529 618 V N 3.165 122.985 119.914 -0.156 0.000 2.488 618 V HA -0.001 4.126 4.120 0.011 0.000 0.277 618 V C 0.216 176.091 176.094 -0.364 0.000 1.046 618 V CA -0.661 61.424 62.300 -0.359 0.000 0.986 618 V CB 0.836 32.104 31.823 -0.926 0.000 0.989 618 V HN 0.275 nan 8.190 nan 0.000 0.475 619 N N 4.901 123.425 118.700 -0.292 0.000 2.521 619 N HA 0.089 4.836 4.740 0.011 0.000 0.236 619 N C 0.970 176.345 175.510 -0.225 0.000 1.067 619 N CA -0.088 52.840 53.050 -0.204 0.000 0.939 619 N CB 1.627 40.025 38.487 -0.150 0.000 1.201 619 N HN 0.424 nan 8.380 nan 0.000 0.511 620 V N 3.478 123.276 119.914 -0.192 0.000 2.317 620 V HA -0.312 3.814 4.120 0.011 0.000 0.251 620 V C 1.514 177.567 176.094 -0.069 0.000 1.065 620 V CA 1.933 64.167 62.300 -0.110 0.000 1.049 620 V CB -0.360 31.474 31.823 0.019 0.000 0.651 620 V HN 0.600 nan 8.190 nan 0.000 0.450 621 D N -0.275 120.091 120.400 -0.057 0.000 2.103 621 D HA -0.183 4.464 4.640 0.011 0.000 0.190 621 D C 2.252 178.515 176.300 -0.062 0.000 0.997 621 D CA 1.676 55.651 54.000 -0.042 0.000 0.833 621 D CB -0.283 40.497 40.800 -0.034 0.000 0.961 621 D HN 0.563 nan 8.370 nan 0.000 0.447 622 E N -0.050 120.096 120.200 -0.090 0.000 2.072 622 E HA -0.075 4.281 4.350 0.011 0.000 0.190 622 E C 2.275 178.802 176.600 -0.122 0.000 0.982 622 E CA 0.393 56.735 56.400 -0.097 0.000 0.803 622 E CB 0.142 29.781 29.700 -0.103 0.000 0.755 622 E HN 0.041 nan 8.360 nan 0.000 0.453 623 V N 0.746 120.551 119.914 -0.183 0.000 2.427 623 V HA -0.178 3.949 4.120 0.011 0.000 0.248 623 V C 2.280 178.302 176.094 -0.119 0.000 1.051 623 V CA 1.921 64.102 62.300 -0.199 0.000 1.048 623 V CB -0.782 30.864 31.823 -0.296 0.000 0.666 623 V HN 0.394 nan 8.190 nan 0.000 0.456 624 G N 0.098 108.847 108.800 -0.084 0.000 2.421 624 G HA2 -0.148 3.819 3.960 0.011 0.000 0.216 624 G HA3 -0.148 3.819 3.960 0.011 0.000 0.216 624 G C 1.641 176.516 174.900 -0.042 0.000 1.171 624 G CA 0.901 45.974 45.100 -0.045 0.000 0.775 624 G HN 0.569 nan 8.290 nan 0.000 0.543 625 G N 0.331 109.105 108.800 -0.043 0.000 2.418 625 G HA2 -0.135 3.832 3.960 0.011 0.000 0.217 625 G HA3 -0.135 3.832 3.960 0.011 0.000 0.217 625 G C 1.656 176.532 174.900 -0.040 0.000 1.158 625 G CA 1.082 46.162 45.100 -0.034 0.000 0.771 625 G HN 0.346 nan 8.290 nan 0.000 0.545 626 E N 0.814 120.984 120.200 -0.050 0.000 2.031 626 E HA -0.109 4.248 4.350 0.011 0.000 0.193 626 E C 3.011 179.581 176.600 -0.049 0.000 0.994 626 E CA 1.138 57.511 56.400 -0.047 0.000 0.800 626 E CB -0.561 29.112 29.700 -0.045 0.000 0.752 626 E HN 0.317 nan 8.360 nan 0.000 0.447 627 A N 1.166 123.954 122.820 -0.054 0.000 1.883 627 A HA -0.189 4.138 4.320 0.011 0.000 0.217 627 A C 2.279 179.846 177.584 -0.029 0.000 1.186 627 A CA 1.503 53.512 52.037 -0.047 0.000 0.624 627 A CB -0.720 18.242 19.000 -0.062 0.000 0.822 627 A HN 0.251 nan 8.150 nan 0.000 0.444 628 L N -0.008 121.199 121.223 -0.028 0.000 2.056 628 L HA 0.001 4.348 4.340 0.011 0.000 0.207 628 L C 2.451 179.293 176.870 -0.048 0.000 1.078 628 L CA 2.238 57.063 54.840 -0.025 0.000 0.749 628 L CB -1.033 41.014 42.059 -0.020 0.000 0.901 628 L HN 0.322 nan 8.230 nan 0.000 0.433 629 G N -0.908 107.864 108.800 -0.047 0.000 2.421 629 G HA2 -0.265 3.702 3.960 0.011 0.000 0.216 629 G HA3 -0.265 3.702 3.960 0.011 0.000 0.216 629 G C 1.770 176.634 174.900 -0.061 0.000 1.171 629 G CA 0.762 45.831 45.100 -0.052 0.000 0.775 629 G HN 0.368 nan 8.290 nan 0.000 0.543 630 R N -0.609 119.854 120.500 -0.061 0.000 2.092 630 R HA 0.030 4.377 4.340 0.011 0.000 0.231 630 R C 2.497 178.752 176.300 -0.075 0.000 1.119 630 R CA 0.967 57.019 56.100 -0.080 0.000 0.970 630 R CB -0.481 29.771 30.300 -0.080 0.000 0.864 630 R HN 0.377 nan 8.270 nan 0.000 0.440 631 L N 0.867 122.078 121.223 -0.020 0.000 2.012 631 L HA -0.193 4.154 4.340 0.011 0.000 0.210 631 L C 1.817 178.669 176.870 -0.030 0.000 1.073 631 L CA 1.723 56.586 54.840 0.039 0.000 0.748 631 L CB -0.377 41.720 42.059 0.063 0.000 0.891 631 L HN 0.067 nan 8.230 nan 0.000 0.431 632 L N -1.316 119.877 121.223 -0.050 0.000 2.131 632 L HA -0.128 4.219 4.340 0.011 0.000 0.210 632 L C 2.380 179.191 176.870 -0.098 0.000 1.092 632 L CA 1.198 56.002 54.840 -0.060 0.000 0.759 632 L CB -1.012 41.014 42.059 -0.055 0.000 0.903 632 L HN 0.137 nan 8.230 nan 0.000 0.435 633 V N -1.808 118.034 119.914 -0.118 0.000 2.331 633 V HA -0.135 3.992 4.120 0.011 0.000 0.242 633 V C 2.317 178.278 176.094 -0.221 0.000 1.034 633 V CA 1.047 63.266 62.300 -0.135 0.000 1.027 633 V CB -0.088 31.665 31.823 -0.116 0.000 0.667 633 V HN 0.169 nan 8.190 nan 0.000 0.457 634 V N -1.364 118.348 119.914 -0.336 0.000 2.548 634 V HA -0.121 4.006 4.120 0.011 0.000 0.249 634 V C 0.715 176.249 176.094 -0.934 0.000 1.055 634 V CA 1.342 63.273 62.300 -0.615 0.000 1.065 634 V CB -0.587 30.792 31.823 -0.740 0.000 0.681 634 V HN 0.610 nan 8.190 nan 0.000 0.462 635 Y N -0.908 119.142 120.300 -0.417 0.000 2.748 635 Y HA 0.396 4.952 4.550 0.011 0.000 0.359 635 Y C -1.844 173.541 175.900 -0.860 0.000 1.030 635 Y CA -3.026 54.474 58.100 -0.999 0.000 1.169 635 Y CB 0.477 38.273 38.460 -1.107 0.000 1.127 635 Y HN 0.159 nan 8.280 nan 0.000 0.644 636 P HA -0.225 nan 4.420 nan 0.000 0.217 636 P C 1.320 178.617 177.300 -0.005 0.000 1.148 636 P CA 2.022 65.064 63.100 -0.095 0.000 0.834 636 P CB -0.055 31.671 31.700 0.044 0.000 0.783 637 W N -0.030 121.312 121.300 0.071 0.000 2.421 637 W HA -0.120 4.546 4.660 0.010 0.000 0.270 637 W C 1.531 178.058 176.519 0.013 0.000 1.233 637 W CA 1.459 58.817 57.345 0.022 0.000 1.226 637 W CB -2.527 26.943 29.460 0.017 0.000 1.121 637 W HN -0.041 nan 8.180 nan 0.000 0.579 638 T N -1.638 112.814 114.554 -0.171 0.000 3.051 638 T HA -0.140 4.217 4.350 0.011 0.000 0.269 638 T C 1.487 176.303 174.700 0.192 0.000 1.127 638 T CA 1.360 63.495 62.100 0.060 0.000 1.107 638 T CB -0.498 68.398 68.868 0.047 0.000 0.898 638 T HN 0.482 nan 8.240 nan 0.000 0.517 639 Q N 0.982 120.843 119.800 0.101 0.000 2.437 639 Q HA -0.040 4.306 4.340 0.011 0.000 0.210 639 Q C 2.511 178.515 176.000 0.007 0.000 0.972 639 Q CA 0.813 56.707 55.803 0.151 0.000 0.903 639 Q CB -0.260 28.524 28.738 0.077 0.000 0.967 639 Q HN 0.755 nan 8.270 nan 0.000 0.486 640 R N -0.027 120.356 120.500 -0.196 0.000 2.200 640 R HA -0.139 4.208 4.340 0.011 0.000 0.234 640 R C 0.881 176.840 176.300 -0.569 0.000 1.127 640 R CA 1.364 57.225 56.100 -0.399 0.000 0.989 640 R CB -0.363 29.608 30.300 -0.549 0.000 0.869 640 R HN 0.222 nan 8.270 nan 0.000 0.459 641 F N -0.369 119.355 119.950 -0.375 0.000 2.765 641 F HA 0.270 4.802 4.527 0.009 0.000 0.302 641 F C 0.272 175.407 175.800 -1.108 0.000 1.111 641 F CA -0.153 57.393 58.000 -0.756 0.000 1.359 641 F CB 0.468 38.844 39.000 -1.040 0.000 1.097 641 F HN -0.105 nan 8.300 nan 0.000 0.577 642 F N -0.694 119.132 119.950 -0.208 0.000 2.810 642 F HA 0.239 4.772 4.527 0.010 0.000 0.353 642 F C 1.294 176.940 175.800 -0.257 0.000 1.227 642 F CA -0.486 57.209 58.000 -0.507 0.000 1.210 642 F CB -0.036 38.483 39.000 -0.801 0.000 1.039 642 F HN -0.169 nan 8.300 nan 0.000 0.509 643 E N 0.322 120.509 120.200 -0.021 0.000 2.267 643 E HA -0.175 4.182 4.350 0.011 0.000 0.197 643 E C 1.982 178.645 176.600 0.105 0.000 0.998 643 E CA 1.551 57.973 56.400 0.036 0.000 0.830 643 E CB -0.143 29.559 29.700 0.003 0.000 0.751 643 E HN 0.445 nan 8.360 nan 0.000 0.491 644 S N -0.797 114.999 115.700 0.159 0.000 2.593 644 S HA 0.118 4.595 4.470 0.011 0.000 0.217 644 S C 1.512 176.345 174.600 0.388 0.000 0.966 644 S CA -0.326 58.012 58.200 0.231 0.000 0.914 644 S CB -0.527 62.800 63.200 0.211 0.000 0.776 644 S HN 0.176 nan 8.310 nan 0.000 0.523 645 F N 2.329 122.334 119.950 0.092 0.000 2.780 645 F HA 0.304 4.835 4.527 0.008 0.000 0.299 645 F C 1.902 177.726 175.800 0.040 0.000 1.146 645 F CA 0.134 58.175 58.000 0.069 0.000 1.428 645 F CB 0.097 39.142 39.000 0.075 0.000 1.115 645 F HN 0.588 nan 8.300 nan 0.000 0.583 646 G N 0.407 109.333 108.800 0.210 0.000 2.418 646 G HA2 -0.250 3.717 3.960 0.011 0.000 0.206 646 G HA3 -0.250 3.717 3.960 0.011 0.000 0.206 646 G C -1.257 173.702 174.900 0.099 0.000 1.202 646 G CA -0.565 44.604 45.100 0.115 0.000 1.061 646 G HN 0.070 nan 8.290 nan 0.000 0.563 647 D N 1.165 121.604 120.400 0.065 0.000 2.346 647 D HA 0.484 5.131 4.640 0.011 0.000 0.260 647 D C 1.156 177.487 176.300 0.052 0.000 1.252 647 D CA 0.160 54.189 54.000 0.048 0.000 0.895 647 D CB 0.226 41.044 40.800 0.029 0.000 1.097 647 D HN 0.451 nan 8.370 nan 0.000 0.489 648 L N 2.739 123.992 121.223 0.051 0.000 3.358 648 L HA 0.127 4.473 4.340 0.011 0.000 0.301 648 L C 1.559 178.444 176.870 0.024 0.000 1.276 648 L CA -0.161 54.705 54.840 0.043 0.000 1.028 648 L CB 0.405 42.501 42.059 0.061 0.000 1.421 648 L HN 0.217 nan 8.230 nan 0.000 0.604 649 S N -0.438 115.274 115.700 0.020 0.000 2.387 649 S HA -0.033 4.444 4.470 0.011 0.000 0.226 649 S C 1.109 175.711 174.600 0.003 0.000 1.026 649 S CA 1.218 59.425 58.200 0.013 0.000 0.972 649 S CB -0.073 63.135 63.200 0.013 0.000 0.814 649 S HN 0.610 nan 8.310 nan 0.000 0.477 650 T N -1.014 113.540 114.554 -0.001 0.000 2.932 650 T HA 0.460 4.817 4.350 0.011 0.000 0.289 650 T C -2.608 172.082 174.700 -0.016 0.000 1.039 650 T CA -2.096 59.998 62.100 -0.009 0.000 1.024 650 T CB 1.687 70.550 68.868 -0.008 0.000 1.090 650 T HN -0.249 nan 8.240 nan 0.000 0.496 651 P HA -0.068 nan 4.420 nan 0.000 0.216 651 P C 0.636 177.919 177.300 -0.029 0.000 1.153 651 P CA 1.197 64.276 63.100 -0.035 0.000 0.858 651 P CB -0.053 31.621 31.700 -0.043 0.000 0.789 652 D N -0.981 119.405 120.400 -0.022 0.000 2.178 652 D HA -0.107 4.540 4.640 0.011 0.000 0.202 652 D C 2.006 178.298 176.300 -0.014 0.000 0.974 652 D CA 1.302 55.291 54.000 -0.019 0.000 0.841 652 D CB -0.558 40.232 40.800 -0.016 0.000 0.953 652 D HN 0.068 nan 8.370 nan 0.000 0.478 653 A N 0.319 123.133 122.820 -0.009 0.000 1.873 653 A HA -0.123 4.203 4.320 0.011 0.000 0.215 653 A C 2.355 179.939 177.584 0.001 0.000 1.186 653 A CA 1.007 53.044 52.037 -0.001 0.000 0.616 653 A CB -0.816 18.187 19.000 0.005 0.000 0.823 653 A HN 0.126 nan 8.150 nan 0.000 0.442 654 V N 0.185 120.097 119.914 -0.002 0.000 2.295 654 V HA -0.294 3.833 4.120 0.011 0.000 0.246 654 V C 2.662 178.749 176.094 -0.011 0.000 1.049 654 V CA 2.077 64.376 62.300 -0.002 0.000 1.024 654 V CB -0.719 31.094 31.823 -0.017 0.000 0.648 654 V HN 0.505 nan 8.190 nan 0.000 0.447 655 M N 0.477 120.065 119.600 -0.021 0.000 2.296 655 M HA -0.013 4.474 4.480 0.011 0.000 0.265 655 M C 2.096 178.384 176.300 -0.021 0.000 1.064 655 M CA 1.826 57.111 55.300 -0.025 0.000 1.109 655 M CB -1.593 30.989 32.600 -0.030 0.000 1.396 655 M HN 0.447 nan 8.290 nan 0.000 0.430 656 G N -0.168 108.621 108.800 -0.017 0.000 2.939 656 G HA2 -0.074 3.893 3.960 0.011 0.000 0.210 656 G HA3 -0.074 3.893 3.960 0.011 0.000 0.210 656 G C 0.648 175.536 174.900 -0.019 0.000 1.160 656 G CA -0.268 44.822 45.100 -0.018 0.000 0.770 656 G HN 0.383 nan 8.290 nan 0.000 0.543 657 N N 1.819 120.511 118.700 -0.015 0.000 2.429 657 N HA 0.045 4.792 4.740 0.011 0.000 0.271 657 N C -0.922 174.561 175.510 -0.046 0.000 1.272 657 N CA -1.311 51.728 53.050 -0.019 0.000 0.921 657 N CB 1.873 40.366 38.487 0.009 0.000 1.128 657 N HN 0.036 nan 8.380 nan 0.000 0.481 658 P HA -0.145 nan 4.420 nan 0.000 0.218 658 P C 0.613 177.835 177.300 -0.130 0.000 1.148 658 P CA 1.384 64.439 63.100 -0.076 0.000 0.822 658 P CB 0.436 32.097 31.700 -0.064 0.000 0.784 659 K N -0.398 119.865 120.400 -0.227 0.000 2.155 659 K HA -0.011 4.315 4.320 0.011 0.000 0.203 659 K C 2.142 178.464 176.600 -0.463 0.000 1.052 659 K CA 0.748 56.743 56.287 -0.486 0.000 0.948 659 K CB -0.473 31.519 32.500 -0.845 0.000 0.728 659 K HN -0.004 nan 8.250 nan 0.000 0.448 660 V N 2.015 121.828 119.914 -0.169 0.000 2.358 660 V HA -0.244 3.883 4.120 0.011 0.000 0.246 660 V C 2.009 178.114 176.094 0.018 0.000 1.047 660 V CA 1.688 64.013 62.300 0.042 0.000 1.035 660 V CB -0.326 31.525 31.823 0.047 0.000 0.658 660 V HN 0.283 nan 8.190 nan 0.000 0.452 661 K N 0.327 120.710 120.400 -0.028 0.000 2.057 661 K HA -0.120 4.206 4.320 0.011 0.000 0.207 661 K C 2.328 178.923 176.600 -0.009 0.000 1.049 661 K CA 1.486 57.761 56.287 -0.021 0.000 0.931 661 K CB -0.435 32.045 32.500 -0.032 0.000 0.714 661 K HN 0.462 nan 8.250 nan 0.000 0.440 662 A N 1.071 123.876 122.820 -0.025 0.000 1.902 662 A HA -0.229 4.098 4.320 0.011 0.000 0.217 662 A C 1.988 179.613 177.584 0.070 0.000 1.181 662 A CA 1.833 53.871 52.037 0.000 0.000 0.623 662 A CB -0.738 18.239 19.000 -0.037 0.000 0.818 662 A HN 0.342 nan 8.150 nan 0.000 0.443 663 H N -0.411 118.666 119.070 0.011 0.000 2.357 663 H HA 0.020 4.583 4.556 0.012 0.000 0.301 663 H C 2.211 177.608 175.328 0.116 0.000 1.082 663 H CA 1.592 57.718 56.048 0.130 0.000 1.342 663 H CB -0.615 29.332 29.762 0.307 0.000 1.389 663 H HN 0.345 nan 8.280 nan 0.000 0.511 664 G N 0.525 109.342 108.800 0.027 0.000 2.440 664 G HA2 -0.347 3.620 3.960 0.011 0.000 0.218 664 G HA3 -0.347 3.620 3.960 0.011 0.000 0.218 664 G C 1.720 176.603 174.900 -0.029 0.000 1.154 664 G CA 0.924 46.009 45.100 -0.026 0.000 0.767 664 G HN 0.456 nan 8.290 nan 0.000 0.552 665 K N 0.532 120.928 120.400 -0.008 0.000 2.057 665 K HA -0.090 4.237 4.320 0.011 0.000 0.207 665 K C 2.458 179.075 176.600 0.029 0.000 1.049 665 K CA 1.375 57.669 56.287 0.012 0.000 0.931 665 K CB -0.186 32.322 32.500 0.013 0.000 0.714 665 K HN 0.239 nan 8.250 nan 0.000 0.440 666 K N 0.199 120.600 120.400 0.002 0.000 2.026 666 K HA -0.099 4.228 4.320 0.011 0.000 0.208 666 K C 2.091 178.708 176.600 0.028 0.000 1.048 666 K CA 1.427 57.726 56.287 0.020 0.000 0.929 666 K CB -0.093 32.416 32.500 0.016 0.000 0.713 666 K HN -0.026 nan 8.250 nan 0.000 0.439 667 V N 1.512 121.387 119.914 -0.066 0.000 2.233 667 V HA -0.253 3.874 4.120 0.011 0.000 0.247 667 V C 2.209 178.389 176.094 0.144 0.000 1.050 667 V CA 1.622 63.931 62.300 0.015 0.000 1.010 667 V CB -0.342 31.451 31.823 -0.050 0.000 0.637 667 V HN 0.226 nan 8.190 nan 0.000 0.444 668 L N 0.687 121.989 121.223 0.131 0.000 2.201 668 L HA -0.015 4.332 4.340 0.011 0.000 0.212 668 L C 2.378 179.467 176.870 0.364 0.000 1.105 668 L CA 1.941 56.934 54.840 0.256 0.000 0.775 668 L CB -1.130 41.037 42.059 0.179 0.000 0.913 668 L HN 0.356 nan 8.230 nan 0.000 0.440 669 G N -1.296 107.645 108.800 0.234 0.000 2.421 669 G HA2 -0.263 3.703 3.960 0.011 0.000 0.216 669 G HA3 -0.263 3.703 3.960 0.011 0.000 0.216 669 G C 1.670 176.715 174.900 0.242 0.000 1.171 669 G CA 0.716 45.949 45.100 0.222 0.000 0.775 669 G HN 0.500 nan 8.290 nan 0.000 0.543 670 A N 0.184 123.148 122.820 0.240 0.000 1.930 670 A HA 0.103 4.430 4.320 0.011 0.000 0.217 670 A C 2.157 179.959 177.584 0.364 0.000 1.175 670 A CA 1.441 53.636 52.037 0.263 0.000 0.627 670 A CB -0.529 18.650 19.000 0.299 0.000 0.815 670 A HN 0.385 nan 8.150 nan 0.000 0.443 671 F N 1.345 121.433 119.950 0.229 0.000 2.126 671 F HA -0.196 4.337 4.527 0.010 0.000 0.299 671 F C 2.576 178.437 175.800 0.102 0.000 1.096 671 F CA 1.918 60.020 58.000 0.171 0.000 1.255 671 F CB -0.247 38.812 39.000 0.098 0.000 0.997 671 F HN 0.210 nan 8.300 nan 0.000 0.479 672 S N 0.267 116.173 115.700 0.343 0.000 2.359 672 S HA -0.235 4.241 4.470 0.011 0.000 0.224 672 S C 1.563 176.182 174.600 0.031 0.000 1.035 672 S CA 1.562 59.900 58.200 0.230 0.000 1.018 672 S CB -0.557 62.923 63.200 0.468 0.000 0.876 672 S HN 0.461 nan 8.310 nan 0.000 0.448 673 D N 1.088 121.530 120.400 0.070 0.000 2.182 673 D HA -0.071 4.575 4.640 0.011 0.000 0.201 673 D C 2.052 178.346 176.300 -0.011 0.000 0.986 673 D CA 1.238 55.254 54.000 0.026 0.000 0.847 673 D CB -0.791 40.001 40.800 -0.013 0.000 0.942 673 D HN 0.500 nan 8.370 nan 0.000 0.467 674 G N 0.443 109.194 108.800 -0.082 0.000 2.443 674 G HA2 -0.143 3.823 3.960 0.011 0.000 0.219 674 G HA3 -0.143 3.823 3.960 0.011 0.000 0.219 674 G C 1.715 176.508 174.900 -0.177 0.000 1.131 674 G CA 0.016 45.067 45.100 -0.081 0.000 0.775 674 G HN 0.262 nan 8.290 nan 0.000 0.547 675 L N 0.501 121.529 121.223 -0.325 0.000 2.201 675 L HA 0.003 4.349 4.340 0.011 0.000 0.212 675 L C 3.111 179.825 176.870 -0.259 0.000 1.105 675 L CA 0.815 55.438 54.840 -0.361 0.000 0.775 675 L CB -0.237 41.518 42.059 -0.506 0.000 0.913 675 L HN 0.316 nan 8.230 nan 0.000 0.440 676 A N -1.303 121.364 122.820 -0.256 0.000 2.206 676 A HA -0.077 4.249 4.320 0.011 0.000 0.211 676 A C 0.556 177.740 177.584 -0.667 0.000 1.158 676 A CA 0.629 52.429 52.037 -0.395 0.000 0.761 676 A CB -0.547 18.213 19.000 -0.400 0.000 0.801 676 A HN 0.534 nan 8.150 nan 0.000 0.473 677 H N -1.398 117.585 119.070 -0.145 0.000 2.779 677 H HA 0.355 4.917 4.556 0.011 0.000 0.230 677 H C 0.785 176.037 175.328 -0.126 0.000 1.365 677 H CA -0.399 55.569 56.048 -0.133 0.000 1.086 677 H CB 0.102 29.768 29.762 -0.159 0.000 2.038 677 H HN 0.216 nan 8.280 nan 0.000 0.558 678 L N 0.008 121.180 121.223 -0.085 0.000 2.261 678 L HA -0.170 4.177 4.340 0.011 0.000 0.216 678 L C 1.232 178.069 176.870 -0.056 0.000 1.114 678 L CA 1.226 56.010 54.840 -0.093 0.000 0.777 678 L CB 0.057 42.033 42.059 -0.137 0.000 0.910 678 L HN 0.486 nan 8.230 nan 0.000 0.440 679 D N -0.566 119.812 120.400 -0.037 0.000 2.347 679 D HA -0.052 4.594 4.640 0.011 0.000 0.215 679 D C 0.695 176.986 176.300 -0.015 0.000 0.976 679 D CA 0.741 54.728 54.000 -0.021 0.000 0.884 679 D CB 0.122 40.913 40.800 -0.017 0.000 0.915 679 D HN 0.179 nan 8.370 nan 0.000 0.526 680 N N 0.435 119.130 118.700 -0.008 0.000 2.673 680 N HA 0.115 4.862 4.740 0.011 0.000 0.265 680 N C 1.009 176.498 175.510 -0.035 0.000 1.709 680 N CA -0.035 52.998 53.050 -0.027 0.000 0.792 680 N CB 0.467 38.934 38.487 -0.034 0.000 1.286 680 N HN -0.001 nan 8.380 nan 0.000 0.506 681 L N 0.437 121.656 121.223 -0.007 0.000 2.093 681 L HA -0.080 4.267 4.340 0.011 0.000 0.208 681 L C 2.125 179.046 176.870 0.086 0.000 1.085 681 L CA 1.158 56.041 54.840 0.072 0.000 0.755 681 L CB -0.017 42.088 42.059 0.077 0.000 0.904 681 L HN 0.181 nan 8.230 nan 0.000 0.435 682 K N 0.031 120.418 120.400 -0.022 0.000 2.057 682 K HA -0.121 4.206 4.320 0.011 0.000 0.207 682 K C 2.136 178.710 176.600 -0.044 0.000 1.049 682 K CA 1.372 57.615 56.287 -0.073 0.000 0.931 682 K CB -0.458 31.875 32.500 -0.278 0.000 0.714 682 K HN 0.393 nan 8.250 nan 0.000 0.440 683 G N 0.366 109.120 108.800 -0.077 0.000 2.403 683 G HA2 -0.195 3.772 3.960 0.011 0.000 0.216 683 G HA3 -0.195 3.772 3.960 0.011 0.000 0.216 683 G C 1.451 176.264 174.900 -0.146 0.000 1.154 683 G CA 1.013 46.060 45.100 -0.088 0.000 0.784 683 G HN 0.199 nan 8.290 nan 0.000 0.538 684 T N 0.712 115.128 114.554 -0.229 0.000 2.746 684 T HA -0.044 4.312 4.350 0.011 0.000 0.267 684 T C 1.580 175.965 174.700 -0.525 0.000 1.039 684 T CA 0.815 62.641 62.100 -0.456 0.000 1.142 684 T CB -0.267 68.239 68.868 -0.604 0.000 0.866 684 T HN 0.287 nan 8.240 nan 0.000 0.444 685 F N 0.479 120.371 119.950 -0.097 0.000 2.641 685 F HA 0.498 5.031 4.527 0.010 0.000 0.302 685 F C 2.042 177.828 175.800 -0.023 0.000 1.098 685 F CA -0.517 57.438 58.000 -0.075 0.000 1.318 685 F CB -0.217 38.712 39.000 -0.118 0.000 1.035 685 F HN 0.074 nan 8.300 nan 0.000 0.551 686 A N 0.230 123.111 122.820 0.102 0.000 1.892 686 A HA -0.214 4.113 4.320 0.011 0.000 0.218 686 A C 2.297 179.942 177.584 0.102 0.000 1.188 686 A CA 2.632 54.738 52.037 0.114 0.000 0.631 686 A CB -1.136 17.907 19.000 0.072 0.000 0.822 686 A HN 0.310 nan 8.150 nan 0.000 0.447 687 T N 0.412 115.005 114.554 0.064 0.000 2.708 687 T HA -0.074 4.283 4.350 0.011 0.000 0.266 687 T C 1.823 176.588 174.700 0.109 0.000 1.037 687 T CA 1.455 63.592 62.100 0.062 0.000 1.146 687 T CB -0.389 68.496 68.868 0.029 0.000 0.865 687 T HN 0.354 nan 8.240 nan 0.000 0.435 688 L N 0.899 122.218 121.223 0.160 0.000 2.131 688 L HA -0.095 4.252 4.340 0.011 0.000 0.210 688 L C 2.888 179.944 176.870 0.310 0.000 1.092 688 L CA 0.935 55.935 54.840 0.267 0.000 0.759 688 L CB -0.594 41.654 42.059 0.315 0.000 0.903 688 L HN 0.301 nan 8.230 nan 0.000 0.435 689 S N 0.030 115.852 115.700 0.204 0.000 2.356 689 S HA -0.228 4.248 4.470 0.011 0.000 0.223 689 S C 1.819 176.503 174.600 0.139 0.000 1.032 689 S CA 1.656 59.981 58.200 0.209 0.000 1.005 689 S CB -0.080 63.252 63.200 0.220 0.000 0.867 689 S HN 0.449 nan 8.310 nan 0.000 0.449 690 E N 0.309 120.561 120.200 0.088 0.000 2.085 690 E HA -0.164 4.193 4.350 0.011 0.000 0.194 690 E C 2.103 178.692 176.600 -0.018 0.000 0.994 690 E CA 1.375 57.786 56.400 0.018 0.000 0.801 690 E CB -0.324 29.397 29.700 0.036 0.000 0.743 690 E HN 0.426 nan 8.360 nan 0.000 0.453 691 L N 0.685 121.930 121.223 0.038 0.000 1.989 691 L HA -0.215 4.132 4.340 0.011 0.000 0.211 691 L C 1.984 178.795 176.870 -0.099 0.000 1.071 691 L CA 2.059 56.884 54.840 -0.025 0.000 0.749 691 L CB -0.467 41.594 42.059 0.004 0.000 0.890 691 L HN 0.107 nan 8.230 nan 0.000 0.431 692 H N -2.095 116.972 119.070 -0.006 0.000 2.421 692 H HA -0.168 4.397 4.556 0.014 0.000 0.298 692 H C 2.341 177.609 175.328 -0.100 0.000 1.087 692 H CA 1.731 57.811 56.048 0.053 0.000 1.330 692 H CB -0.479 29.485 29.762 0.337 0.000 1.388 692 H HN 0.576 nan 8.280 nan 0.000 0.526 693 C N 0.266 119.371 119.300 -0.327 0.000 2.631 693 C HA -0.071 4.396 4.460 0.011 0.000 0.283 693 C C 2.224 177.008 174.990 -0.343 0.000 1.295 693 C CA 0.879 59.470 59.018 -0.712 0.000 1.697 693 C CB -0.420 26.580 27.740 -1.233 0.000 2.128 693 C HN 0.540 nan 8.230 nan 0.000 0.503 694 D N 0.293 120.546 120.400 -0.245 0.000 2.149 694 D HA -0.062 4.585 4.640 0.011 0.000 0.201 694 D C 2.226 178.363 176.300 -0.272 0.000 0.972 694 D CA 1.187 55.101 54.000 -0.144 0.000 0.835 694 D CB -0.319 40.467 40.800 -0.023 0.000 0.966 694 D HN 0.614 nan 8.370 nan 0.000 0.476 695 K N -0.257 119.946 120.400 -0.330 0.000 2.287 695 K HA 0.215 4.542 4.320 0.011 0.000 0.199 695 K C 2.088 178.356 176.600 -0.552 0.000 1.061 695 K CA 0.063 56.133 56.287 -0.360 0.000 0.976 695 K CB 0.534 32.926 32.500 -0.180 0.000 0.898 695 K HN 0.064 nan 8.250 nan 0.000 0.492 696 L N 0.121 121.062 121.223 -0.470 0.000 2.416 696 L HA 0.080 4.427 4.340 0.011 0.000 0.216 696 L C -0.178 176.545 176.870 -0.244 0.000 1.098 696 L CA 0.129 54.762 54.840 -0.344 0.000 0.840 696 L CB -0.359 41.514 42.059 -0.309 0.000 0.981 696 L HN 0.301 nan 8.230 nan 0.000 0.462 697 H N -0.907 118.163 119.070 0.000 0.000 2.770 697 H HA -0.105 4.457 4.556 0.010 0.000 0.309 697 H C -0.281 175.124 175.328 0.128 0.000 1.206 697 H CA 0.162 56.252 56.048 0.069 0.000 1.147 697 H CB -2.224 27.590 29.762 0.086 0.000 1.422 697 H HN 0.074 nan 8.280 nan 0.000 0.420 698 V N 1.495 121.442 119.914 0.055 0.000 2.385 698 V HA 0.040 4.167 4.120 0.011 0.000 0.269 698 V C 1.043 177.109 176.094 -0.048 0.000 1.043 698 V CA -0.570 61.578 62.300 -0.253 0.000 0.906 698 V CB 1.718 33.264 31.823 -0.462 0.000 0.995 698 V HN 0.278 nan 8.190 nan 0.000 0.467 699 D N 7.483 127.878 120.400 -0.009 0.000 2.487 699 D HA 0.067 4.713 4.640 0.011 0.000 0.243 699 D C -1.525 174.521 176.300 -0.423 0.000 1.154 699 D CA -1.593 52.359 54.000 -0.080 0.000 0.876 699 D CB 1.807 42.632 40.800 0.042 0.000 1.161 699 D HN 0.237 nan 8.370 nan 0.000 0.478 700 P HA -0.142 nan 4.420 nan 0.000 0.221 700 P C 0.917 177.924 177.300 -0.488 0.000 1.145 700 P CA 0.829 63.492 63.100 -0.729 0.000 0.795 700 P CB 0.271 31.667 31.700 -0.507 0.000 0.775 701 E N 0.030 120.062 120.200 -0.280 0.000 2.209 701 E HA -0.195 4.161 4.350 0.011 0.000 0.196 701 E C 1.720 178.229 176.600 -0.152 0.000 0.993 701 E CA 1.243 57.557 56.400 -0.144 0.000 0.819 701 E CB -0.988 28.675 29.700 -0.061 0.000 0.745 701 E HN 0.162 nan 8.360 nan 0.000 0.477 702 N N -0.348 118.190 118.700 -0.271 0.000 2.223 702 N HA -0.144 4.602 4.740 0.011 0.000 0.185 702 N C 1.322 176.742 175.510 -0.151 0.000 1.016 702 N CA 1.123 54.050 53.050 -0.204 0.000 0.863 702 N CB -0.290 38.044 38.487 -0.254 0.000 0.983 702 N HN 0.250 nan 8.380 nan 0.000 0.429 703 F N 1.695 121.614 119.950 -0.053 0.000 2.171 703 F HA -0.008 4.525 4.527 0.010 0.000 0.300 703 F C 2.442 178.213 175.800 -0.048 0.000 1.090 703 F CA 0.610 58.569 58.000 -0.068 0.000 1.293 703 F CB -0.639 38.290 39.000 -0.118 0.000 1.013 703 F HN -0.043 nan 8.300 nan 0.000 0.486 704 R N 0.211 120.768 120.500 0.095 0.000 2.066 704 R HA -0.109 4.238 4.340 0.011 0.000 0.232 704 R C 2.282 178.587 176.300 0.007 0.000 1.131 704 R CA 1.298 57.426 56.100 0.046 0.000 0.955 704 R CB -0.836 29.469 30.300 0.008 0.000 0.851 704 R HN 0.307 nan 8.270 nan 0.000 0.432 705 L N 0.587 121.776 121.223 -0.056 0.000 2.042 705 L HA -0.219 4.128 4.340 0.011 0.000 0.210 705 L C 2.496 179.347 176.870 -0.031 0.000 1.076 705 L CA 0.835 55.588 54.840 -0.145 0.000 0.749 705 L CB -0.492 41.386 42.059 -0.302 0.000 0.893 705 L HN 0.194 nan 8.230 nan 0.000 0.432 706 L N 0.303 121.542 121.223 0.028 0.000 2.046 706 L HA -0.076 4.271 4.340 0.011 0.000 0.208 706 L C 2.358 179.248 176.870 0.035 0.000 1.077 706 L CA 2.129 57.001 54.840 0.054 0.000 0.747 706 L CB -1.126 40.990 42.059 0.095 0.000 0.896 706 L HN 0.135 nan 8.230 nan 0.000 0.432 707 G N -0.664 108.169 108.800 0.056 0.000 2.440 707 G HA2 -0.309 3.657 3.960 0.011 0.000 0.218 707 G HA3 -0.309 3.657 3.960 0.011 0.000 0.218 707 G C 1.442 176.384 174.900 0.070 0.000 1.154 707 G CA 0.873 46.012 45.100 0.065 0.000 0.767 707 G HN 0.469 nan 8.290 nan 0.000 0.552 708 N N 0.244 118.984 118.700 0.067 0.000 2.216 708 N HA -0.064 4.682 4.740 0.011 0.000 0.183 708 N C 2.310 177.870 175.510 0.083 0.000 1.017 708 N CA 0.852 53.953 53.050 0.084 0.000 0.861 708 N CB -0.353 38.179 38.487 0.075 0.000 0.986 708 N HN 0.189 nan 8.380 nan 0.000 0.428 709 V N 1.496 121.458 119.914 0.080 0.000 2.427 709 V HA -0.152 3.975 4.120 0.011 0.000 0.248 709 V C 2.336 178.435 176.094 0.008 0.000 1.051 709 V CA 0.874 63.215 62.300 0.067 0.000 1.048 709 V CB -0.445 31.429 31.823 0.085 0.000 0.666 709 V HN 0.181 nan 8.190 nan 0.000 0.456 710 L N -0.056 121.159 121.223 -0.013 0.000 2.083 710 L HA -0.110 4.236 4.340 0.011 0.000 0.209 710 L C 2.332 179.163 176.870 -0.066 0.000 1.083 710 L CA 1.838 56.641 54.840 -0.062 0.000 0.752 710 L CB -0.494 41.492 42.059 -0.121 0.000 0.899 710 L HN 0.125 nan 8.230 nan 0.000 0.433 711 V N -1.258 118.660 119.914 0.006 0.000 2.407 711 V HA -0.340 3.786 4.120 0.011 0.000 0.248 711 V C 2.613 178.647 176.094 -0.099 0.000 1.055 711 V CA 1.842 64.155 62.300 0.023 0.000 1.049 711 V CB -0.730 31.219 31.823 0.211 0.000 0.662 711 V HN 0.643 nan 8.190 nan 0.000 0.455 712 C N -0.796 118.489 119.300 -0.025 0.000 2.425 712 C HA -0.091 4.376 4.460 0.011 0.000 0.277 712 C C 2.729 177.675 174.990 -0.074 0.000 1.280 712 C CA 0.774 59.774 59.018 -0.030 0.000 1.744 712 C CB -0.780 26.959 27.740 -0.002 0.000 1.989 712 C HN 0.446 nan 8.230 nan 0.000 0.491 713 V N 0.825 120.687 119.914 -0.088 0.000 2.427 713 V HA -0.173 3.953 4.120 0.011 0.000 0.248 713 V C 2.312 178.338 176.094 -0.114 0.000 1.051 713 V CA 1.643 63.907 62.300 -0.060 0.000 1.048 713 V CB -0.543 31.237 31.823 -0.072 0.000 0.666 713 V HN 0.549 nan 8.190 nan 0.000 0.456 714 L N 0.090 121.147 121.223 -0.277 0.000 2.046 714 L HA -0.143 4.204 4.340 0.011 0.000 0.208 714 L C 2.745 179.334 176.870 -0.468 0.000 1.077 714 L CA 1.576 56.193 54.840 -0.370 0.000 0.747 714 L CB -0.821 40.818 42.059 -0.700 0.000 0.896 714 L HN 0.362 nan 8.230 nan 0.000 0.432 715 A N -0.984 121.420 122.820 -0.693 0.000 1.902 715 A HA -0.275 4.051 4.320 0.011 0.000 0.217 715 A C 2.267 179.837 177.584 -0.024 0.000 1.181 715 A CA 1.663 53.524 52.037 -0.293 0.000 0.623 715 A CB -0.974 18.003 19.000 -0.038 0.000 0.818 715 A HN 0.524 nan 8.150 nan 0.000 0.443 716 H N -1.880 117.118 119.070 -0.119 0.000 2.353 716 H HA -0.230 4.332 4.556 0.011 0.000 0.300 716 H C 2.147 177.401 175.328 -0.124 0.000 1.090 716 H CA 2.169 58.164 56.048 -0.089 0.000 1.327 716 H CB -0.123 29.589 29.762 -0.084 0.000 1.383 716 H HN 0.731 nan 8.280 nan 0.000 0.508 717 H N -0.691 118.173 119.070 -0.343 0.000 2.363 717 H HA -0.070 4.493 4.556 0.011 0.000 0.301 717 H C 1.602 176.544 175.328 -0.643 0.000 1.074 717 H CA 1.998 57.694 56.048 -0.586 0.000 1.354 717 H CB -0.156 29.192 29.762 -0.691 0.000 1.397 717 H HN 0.250 nan 8.280 nan 0.000 0.516 718 F N -0.121 119.796 119.950 -0.054 0.000 2.754 718 F HA 0.198 4.732 4.527 0.011 0.000 0.297 718 F C 1.960 177.755 175.800 -0.007 0.000 1.122 718 F CA 0.358 58.347 58.000 -0.017 0.000 1.400 718 F CB 0.110 39.157 39.000 0.079 0.000 1.117 718 F HN 0.472 nan 8.300 nan 0.000 0.587 719 G N 1.895 110.755 108.800 0.100 0.000 2.596 719 G HA2 -0.459 3.508 3.960 0.011 0.000 0.295 719 G HA3 -0.459 3.508 3.960 0.011 0.000 0.295 719 G C 1.193 176.193 174.900 0.167 0.000 1.240 719 G CA 0.612 45.768 45.100 0.093 0.000 0.985 719 G HN 0.464 nan 8.290 nan 0.000 0.555 720 K N 0.869 121.339 120.400 0.116 0.000 2.360 720 K HA -0.016 4.311 4.320 0.011 0.000 0.201 720 K C 2.024 178.703 176.600 0.131 0.000 1.046 720 K CA 2.108 58.462 56.287 0.112 0.000 0.940 720 K CB -0.075 32.467 32.500 0.070 0.000 0.748 720 K HN 0.623 nan 8.250 nan 0.000 0.465 721 E N 0.403 120.705 120.200 0.171 0.000 2.208 721 E HA -0.128 4.229 4.350 0.011 0.000 0.193 721 E C -0.280 176.432 176.600 0.186 0.000 0.988 721 E CA 0.195 56.690 56.400 0.158 0.000 0.828 721 E CB 0.048 29.855 29.700 0.179 0.000 0.763 721 E HN 0.381 nan 8.360 nan 0.000 0.478 722 F N 2.924 122.928 119.950 0.090 0.000 2.626 722 F HA 0.091 4.625 4.527 0.011 0.000 0.353 722 F C 0.177 176.018 175.800 0.069 0.000 1.230 722 F CA -0.296 57.748 58.000 0.073 0.000 1.298 722 F CB -0.497 38.569 39.000 0.111 0.000 1.670 722 F HN -0.176 nan 8.300 nan 0.000 0.633 723 T N 1.686 116.198 114.554 -0.070 0.000 2.748 723 T HA 0.165 4.522 4.350 0.011 0.000 0.304 723 T C -1.550 173.049 174.700 -0.168 0.000 1.041 723 T CA -1.307 60.749 62.100 -0.073 0.000 1.033 723 T CB 0.873 69.715 68.868 -0.044 0.000 0.995 723 T HN 0.168 nan 8.240 nan 0.000 0.536 724 P HA -0.008 nan 4.420 nan 0.000 0.216 724 P C -1.471 175.762 177.300 -0.112 0.000 1.153 724 P CA 1.149 64.197 63.100 -0.086 0.000 0.858 724 P CB -1.051 30.631 31.700 -0.029 0.000 0.789 725 P HA -0.093 nan 4.420 nan 0.000 0.217 725 P C 1.538 178.772 177.300 -0.111 0.000 1.150 725 P CA 1.020 64.072 63.100 -0.079 0.000 0.832 725 P CB -0.351 31.316 31.700 -0.055 0.000 0.787 726 V N -0.042 119.768 119.914 -0.174 0.000 2.358 726 V HA -0.260 3.867 4.120 0.011 0.000 0.246 726 V C 2.675 178.601 176.094 -0.279 0.000 1.047 726 V CA 1.863 64.051 62.300 -0.186 0.000 1.035 726 V CB -1.205 30.493 31.823 -0.208 0.000 0.658 726 V HN 0.199 nan 8.190 nan 0.000 0.452 727 Q N 0.233 119.667 119.800 -0.610 0.000 2.096 727 Q HA -0.236 4.111 4.340 0.011 0.000 0.204 727 Q C 2.246 178.222 176.000 -0.041 0.000 0.982 727 Q CA 2.130 57.654 55.803 -0.465 0.000 0.850 727 Q CB -0.302 28.239 28.738 -0.329 0.000 0.901 727 Q HN 0.607 nan 8.270 nan 0.000 0.422 728 A N 0.896 123.682 122.820 -0.058 0.000 1.908 728 A HA -0.164 4.163 4.320 0.011 0.000 0.218 728 A C 2.306 179.889 177.584 -0.001 0.000 1.181 728 A CA 1.894 53.925 52.037 -0.009 0.000 0.627 728 A CB -1.035 17.949 19.000 -0.025 0.000 0.818 728 A HN 0.597 nan 8.150 nan 0.000 0.445 729 A N -1.717 121.085 122.820 -0.031 0.000 1.898 729 A HA -0.067 4.259 4.320 0.011 0.000 0.216 729 A C 2.093 179.619 177.584 -0.096 0.000 1.181 729 A CA 1.527 53.513 52.037 -0.085 0.000 0.620 729 A CB -0.782 18.139 19.000 -0.131 0.000 0.819 729 A HN 0.573 nan 8.150 nan 0.000 0.442 730 Y N 0.292 120.615 120.300 0.038 0.000 2.293 730 Y HA -0.191 4.365 4.550 0.011 0.000 0.291 730 Y C 2.822 178.797 175.900 0.125 0.000 1.137 730 Y CA 1.696 59.876 58.100 0.133 0.000 1.202 730 Y CB -0.026 38.606 38.460 0.286 0.000 0.990 730 Y HN 0.330 nan 8.280 nan 0.000 0.537 731 Q N 0.419 120.350 119.800 0.218 0.000 2.124 731 Q HA -0.184 4.163 4.340 0.011 0.000 0.202 731 Q C 2.003 178.057 176.000 0.091 0.000 0.977 731 Q CA 1.335 57.231 55.803 0.156 0.000 0.850 731 Q CB -0.261 28.547 28.738 0.116 0.000 0.901 731 Q HN 0.521 nan 8.270 nan 0.000 0.429 732 K N 0.063 120.486 120.400 0.040 0.000 2.057 732 K HA -0.076 4.251 4.320 0.011 0.000 0.206 732 K C 2.236 178.829 176.600 -0.012 0.000 1.050 732 K CA 1.154 57.443 56.287 0.003 0.000 0.935 732 K CB -0.079 32.401 32.500 -0.032 0.000 0.715 732 K HN -0.013 nan 8.250 nan 0.000 0.439 733 V N 1.635 121.528 119.914 -0.035 0.000 2.295 733 V HA -0.232 3.894 4.120 0.011 0.000 0.246 733 V C 2.437 178.546 176.094 0.025 0.000 1.049 733 V CA 1.977 64.239 62.300 -0.064 0.000 1.024 733 V CB -0.581 31.149 31.823 -0.155 0.000 0.648 733 V HN 0.239 nan 8.190 nan 0.000 0.447 734 V N -0.763 119.242 119.914 0.152 0.000 2.515 734 V HA -0.115 4.011 4.120 0.011 0.000 0.250 734 V C 2.446 178.595 176.094 0.092 0.000 1.058 734 V CA 1.842 64.261 62.300 0.198 0.000 1.064 734 V CB -1.363 30.598 31.823 0.231 0.000 0.675 734 V HN 0.386 nan 8.190 nan 0.000 0.461 735 A N 1.361 124.217 122.820 0.061 0.000 1.930 735 A HA 0.118 4.444 4.320 0.011 0.000 0.217 735 A C 2.375 179.959 177.584 -0.000 0.000 1.175 735 A CA 1.747 53.804 52.037 0.034 0.000 0.627 735 A CB -1.388 17.631 19.000 0.033 0.000 0.815 735 A HN 0.674 nan 8.150 nan 0.000 0.443 736 G N -0.633 108.154 108.800 -0.020 0.000 2.402 736 G HA2 -0.071 3.895 3.960 0.011 0.000 0.216 736 G HA3 -0.071 3.895 3.960 0.011 0.000 0.216 736 G C 1.486 176.330 174.900 -0.093 0.000 1.162 736 G CA 1.184 46.255 45.100 -0.048 0.000 0.777 736 G HN 0.294 nan 8.290 nan 0.000 0.539 737 V N 1.466 121.296 119.914 -0.140 0.000 2.358 737 V HA -0.085 4.042 4.120 0.011 0.000 0.246 737 V C 3.313 179.208 176.094 -0.331 0.000 1.047 737 V CA 1.901 64.015 62.300 -0.310 0.000 1.035 737 V CB -0.709 30.903 31.823 -0.352 0.000 0.658 737 V HN 0.462 nan 8.190 nan 0.000 0.452 738 A N 0.391 123.121 122.820 -0.151 0.000 1.908 738 A HA -0.244 4.083 4.320 0.011 0.000 0.218 738 A C 2.070 179.613 177.584 -0.068 0.000 1.181 738 A CA 2.125 54.112 52.037 -0.082 0.000 0.627 738 A CB -0.663 18.374 19.000 0.062 0.000 0.818 738 A HN 0.581 nan 8.150 nan 0.000 0.445 739 N N 0.308 118.983 118.700 -0.043 0.000 2.188 739 N HA -0.076 4.671 4.740 0.011 0.000 0.184 739 N C 1.884 177.396 175.510 0.004 0.000 1.018 739 N CA 1.490 54.539 53.050 -0.001 0.000 0.858 739 N CB -0.570 37.921 38.487 0.006 0.000 0.989 739 N HN 0.467 nan 8.380 nan 0.000 0.426 740 A N 0.980 123.762 122.820 -0.063 0.000 1.902 740 A HA -0.040 4.287 4.320 0.011 0.000 0.217 740 A C 2.318 179.895 177.584 -0.012 0.000 1.181 740 A CA 0.906 52.931 52.037 -0.021 0.000 0.623 740 A CB -0.704 18.301 19.000 0.008 0.000 0.818 740 A HN 0.231 nan 8.150 nan 0.000 0.443 741 L N -1.168 119.906 121.223 -0.249 0.000 2.291 741 L HA -0.078 4.269 4.340 0.011 0.000 0.214 741 L C 2.672 179.545 176.870 0.005 0.000 1.120 741 L CA 0.760 55.386 54.840 -0.356 0.000 0.799 741 L CB -0.159 41.211 42.059 -1.149 0.000 0.925 741 L HN 0.444 nan 8.230 nan 0.000 0.446 742 A N -2.118 120.750 122.820 0.080 0.000 2.195 742 A HA -0.115 4.211 4.320 0.011 0.000 0.210 742 A C 2.065 179.813 177.584 0.272 0.000 1.165 742 A CA 0.086 52.184 52.037 0.102 0.000 0.806 742 A CB -0.639 18.342 19.000 -0.032 0.000 0.847 742 A HN 0.411 nan 8.150 nan 0.000 0.482 743 H N 0.522 119.688 119.070 0.160 0.000 2.390 743 H HA -0.074 4.488 4.556 0.011 0.000 0.298 743 H C 0.640 176.089 175.328 0.200 0.000 1.106 743 H CA 1.490 57.627 56.048 0.148 0.000 1.297 743 H CB 0.237 30.055 29.762 0.092 0.000 1.375 743 H HN 0.162 nan 8.280 nan 0.000 0.509 744 K N 0.615 121.128 120.400 0.188 0.000 2.437 744 K HA 0.018 4.345 4.320 0.011 0.000 0.198 744 K C -0.531 176.185 176.600 0.193 0.000 1.024 744 K CA -0.150 56.203 56.287 0.110 0.000 1.148 744 K CB -0.412 32.163 32.500 0.124 0.000 0.860 744 K HN 0.326 nan 8.250 nan 0.000 0.515 745 Y N 1.279 121.625 120.300 0.077 0.000 2.359 745 Y HA 0.009 4.567 4.550 0.013 0.000 0.330 745 Y C 1.100 177.039 175.900 0.065 0.000 1.143 745 Y CA -0.043 58.086 58.100 0.049 0.000 1.318 745 Y CB 0.551 39.032 38.460 0.035 0.000 1.234 745 Y HN 0.274 nan 8.280 nan 0.000 0.522 746 H N 0.000 119.129 119.070 0.098 0.000 2.539 746 H HA 0.000 4.562 4.556 0.010 0.000 0.296 746 H CA 0.000 56.082 56.048 0.056 0.000 1.023 746 H CB 0.000 29.768 29.762 0.011 0.000 1.292 746 H HN 0.000 nan 8.280 nan 0.000 0.496