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 1exz_1_D DATA FIRST_RESID 609 DATA SEQUENCE TNNVKDVTKL VANLPKDYMI TLKYVPGMDV LPSHCWISEM VVQLSDSLTD DATA SEQUENCE LLDKFSNISE GLSNYSIIDK LVNIVDDLVE CVKENSSKDL KKSFKSPEPR DATA SEQUENCE LFTPEEFFRI FNRSIDAFKD FVVA 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 609 T HA 0.000 nan 4.350 nan 0.000 0.228 609 T C 0.000 174.728 174.700 0.047 0.000 1.109 609 T CA 0.000 62.128 62.100 0.046 0.000 1.349 609 T CB 0.000 68.893 68.868 0.042 0.000 0.612 610 N N 1.646 120.380 118.700 0.057 0.000 3.703 610 N HA 0.216 4.961 4.740 0.009 0.000 0.319 610 N C -0.982 174.568 175.510 0.067 0.000 1.231 610 N CA -0.553 52.531 53.050 0.056 0.000 0.618 610 N CB 0.486 39.006 38.487 0.056 0.000 3.620 610 N HN 0.421 nan 8.380 nan 0.000 0.458 611 N N 0.752 119.493 118.700 0.068 0.000 2.139 611 N HA -0.070 4.675 4.740 0.009 0.000 0.251 611 N C 0.428 175.997 175.510 0.100 0.000 1.227 611 N CA 0.874 53.963 53.050 0.065 0.000 0.839 611 N CB 0.942 39.456 38.487 0.045 0.000 1.081 611 N HN 0.460 nan 8.380 nan 0.000 0.460 612 V N 0.644 120.599 119.914 0.067 0.000 3.142 612 V HA -0.036 4.089 4.120 0.009 0.000 0.250 612 V C 1.559 177.672 176.094 0.031 0.000 1.774 612 V CA 0.575 62.924 62.300 0.081 0.000 1.003 612 V CB -0.192 31.676 31.823 0.076 0.000 0.935 612 V HN 0.840 nan 8.190 nan 0.000 0.371 613 K N -0.587 119.820 120.400 0.011 0.000 2.243 613 K HA 0.048 4.373 4.320 0.009 0.000 0.201 613 K C 1.279 177.855 176.600 -0.039 0.000 1.051 613 K CA 1.606 57.888 56.287 -0.009 0.000 0.970 613 K CB -0.153 32.343 32.500 -0.005 0.000 0.755 613 K HN 0.370 nan 8.250 nan 0.000 0.465 614 D N 1.195 121.567 120.400 -0.047 0.000 2.224 614 D HA -0.059 4.586 4.640 0.009 0.000 0.205 614 D C 1.882 178.087 176.300 -0.159 0.000 0.965 614 D CA 0.534 54.481 54.000 -0.089 0.000 0.852 614 D CB 0.160 40.914 40.800 -0.076 0.000 0.947 614 D HN 0.023 nan 8.370 nan 0.000 0.494 615 V N 0.814 120.641 119.914 -0.145 0.000 2.358 615 V HA -0.212 3.913 4.120 0.009 0.000 0.246 615 V C 2.681 178.628 176.094 -0.245 0.000 1.047 615 V CA 2.084 64.223 62.300 -0.269 0.000 1.035 615 V CB -0.933 30.835 31.823 -0.091 0.000 0.658 615 V HN 0.390 nan 8.190 nan 0.000 0.452 616 T N -1.685 112.801 114.554 -0.114 0.000 2.867 616 T HA -0.197 4.158 4.350 0.009 0.000 0.268 616 T C 1.806 176.446 174.700 -0.099 0.000 1.057 616 T CA 1.323 63.376 62.100 -0.077 0.000 1.136 616 T CB -0.290 68.560 68.868 -0.030 0.000 0.874 616 T HN 0.455 nan 8.240 nan 0.000 0.466 617 K N 0.306 120.638 120.400 -0.113 0.000 2.103 617 K HA 0.126 4.451 4.320 0.009 0.000 0.204 617 K C 2.184 178.691 176.600 -0.155 0.000 1.052 617 K CA 0.920 57.141 56.287 -0.109 0.000 0.945 617 K CB -0.357 32.085 32.500 -0.098 0.000 0.722 617 K HN 0.194 nan 8.250 nan 0.000 0.443 618 L N 1.138 122.217 121.223 -0.240 0.000 2.017 618 L HA -0.161 4.184 4.340 0.009 0.000 0.208 618 L C 2.053 178.768 176.870 -0.258 0.000 1.073 618 L CA 1.473 56.121 54.840 -0.318 0.000 0.745 618 L CB -0.377 41.366 42.059 -0.527 0.000 0.894 618 L HN -0.111 nan 8.230 nan 0.000 0.432 619 V N 0.132 119.893 119.914 -0.254 0.000 2.287 619 V HA -0.343 3.782 4.120 0.009 0.000 0.248 619 V C 2.783 178.857 176.094 -0.034 0.000 1.053 619 V CA 1.769 64.016 62.300 -0.088 0.000 1.027 619 V CB -1.416 30.395 31.823 -0.021 0.000 0.646 619 V HN 0.616 nan 8.190 nan 0.000 0.447 620 A N -0.175 122.613 122.820 -0.053 0.000 1.972 620 A HA -0.216 4.109 4.320 0.009 0.000 0.219 620 A C 1.881 179.445 177.584 -0.033 0.000 1.169 620 A CA 2.127 54.146 52.037 -0.030 0.000 0.635 620 A CB -0.608 18.370 19.000 -0.035 0.000 0.810 620 A HN 0.569 nan 8.150 nan 0.000 0.446 621 N N -0.845 117.816 118.700 -0.064 0.000 2.276 621 N HA 0.296 5.041 4.740 0.009 0.000 0.212 621 N C -0.563 174.919 175.510 -0.047 0.000 1.127 621 N CA 0.109 53.120 53.050 -0.065 0.000 0.834 621 N CB -0.091 38.333 38.487 -0.106 0.000 1.014 621 N HN 0.400 nan 8.380 nan 0.000 0.491 622 L N 0.553 121.771 121.223 -0.008 0.000 2.342 622 L HA 0.567 4.912 4.340 0.009 0.000 0.271 622 L C -2.168 174.746 176.870 0.072 0.000 1.008 622 L CA -2.169 52.701 54.840 0.051 0.000 0.818 622 L CB 1.883 44.010 42.059 0.113 0.000 1.296 622 L HN -0.077 nan 8.230 nan 0.000 0.427 623 P HA 0.103 nan 4.420 nan 0.000 0.267 623 P C -0.101 177.277 177.300 0.130 0.000 1.205 623 P CA -0.220 62.930 63.100 0.083 0.000 0.765 623 P CB 0.564 32.305 31.700 0.070 0.000 0.828 624 K N 1.761 122.219 120.400 0.096 0.000 2.281 624 K HA -0.143 4.183 4.320 0.009 0.000 0.203 624 K C 0.899 177.562 176.600 0.106 0.000 1.046 624 K CA 1.483 57.829 56.287 0.098 0.000 0.938 624 K CB -0.160 32.380 32.500 0.068 0.000 0.737 624 K HN 0.626 nan 8.250 nan 0.000 0.458 625 D N -0.956 119.511 120.400 0.112 0.000 2.368 625 D HA -0.089 4.557 4.640 0.009 0.000 0.218 625 D C -0.317 176.070 176.300 0.145 0.000 1.112 625 D CA -0.396 53.663 54.000 0.100 0.000 0.834 625 D CB -0.315 40.526 40.800 0.069 0.000 0.953 625 D HN 0.036 nan 8.370 nan 0.000 0.505 626 Y N 1.813 122.135 120.300 0.036 0.000 2.359 626 Y HA 0.317 4.872 4.550 0.008 0.000 0.334 626 Y C -0.045 175.872 175.900 0.029 0.000 1.058 626 Y CA -0.802 57.315 58.100 0.028 0.000 1.244 626 Y CB 0.714 39.201 38.460 0.045 0.000 1.187 626 Y HN -0.177 nan 8.280 nan 0.000 0.510 627 M N 7.916 127.293 119.600 -0.372 0.000 2.209 627 M HA 0.372 4.857 4.480 0.009 0.000 0.355 627 M C -0.851 175.182 176.300 -0.445 0.000 1.171 627 M CA -0.467 54.661 55.300 -0.286 0.000 1.069 627 M CB 0.763 33.244 32.600 -0.198 0.000 1.622 627 M HN 0.505 nan 8.290 nan 0.000 0.459 628 I N 2.229 122.667 120.570 -0.220 0.000 2.404 628 I HA 0.325 4.500 4.170 0.009 0.000 0.293 628 I C 0.159 176.261 176.117 -0.025 0.000 0.992 628 I CA -0.571 60.581 61.300 -0.246 0.000 1.149 628 I CB 1.953 39.687 38.000 -0.444 0.000 1.315 628 I HN 0.570 nan 8.210 nan 0.000 0.446 629 T N 6.940 121.470 114.554 -0.040 0.000 2.856 629 T HA 0.570 4.925 4.350 0.009 0.000 0.292 629 T C -0.547 174.259 174.700 0.176 0.000 0.980 629 T CA -0.300 61.855 62.100 0.093 0.000 1.091 629 T CB 1.227 70.112 68.868 0.028 0.000 0.936 629 T HN 0.315 nan 8.240 nan 0.000 0.503 630 L N 2.525 123.931 121.223 0.305 0.000 2.543 630 L HA 0.438 4.784 4.340 0.009 0.000 0.265 630 L C -1.004 176.030 176.870 0.274 0.000 0.945 630 L CA -0.607 54.392 54.840 0.266 0.000 0.869 630 L CB 1.679 43.853 42.059 0.192 0.000 1.294 630 L HN 0.460 nan 8.230 nan 0.000 0.405 631 K N 4.818 125.322 120.400 0.174 0.000 2.278 631 K HA 0.173 4.498 4.320 0.009 0.000 0.289 631 K C -1.153 175.551 176.600 0.173 0.000 1.080 631 K CA -0.200 56.183 56.287 0.160 0.000 0.934 631 K CB 0.163 32.719 32.500 0.093 0.000 1.093 631 K HN 0.464 nan 8.250 nan 0.000 0.459 632 Y N 2.687 123.043 120.300 0.093 0.000 2.359 632 Y HA 0.029 4.583 4.550 0.007 0.000 0.330 632 Y C 0.196 176.100 175.900 0.007 0.000 1.143 632 Y CA -0.305 57.821 58.100 0.044 0.000 1.318 632 Y CB 0.686 39.245 38.460 0.166 0.000 1.234 632 Y HN 0.221 nan 8.280 nan 0.000 0.522 633 V N 9.753 129.421 119.914 -0.411 0.000 2.583 633 V HA 0.086 4.212 4.120 0.009 0.000 0.287 633 V C -1.387 174.506 176.094 -0.334 0.000 1.051 633 V CA -1.467 60.663 62.300 -0.283 0.000 1.010 633 V CB 1.026 32.715 31.823 -0.222 0.000 0.988 633 V HN 0.835 nan 8.190 nan 0.000 0.478 634 P HA -0.210 nan 4.420 nan 0.000 0.236 634 P C 0.942 178.173 177.300 -0.116 0.000 0.865 634 P CA 1.749 64.813 63.100 -0.060 0.000 1.105 634 P CB 0.024 31.713 31.700 -0.018 0.000 0.694 635 G N -0.837 107.895 108.800 -0.112 0.000 3.639 635 G HA2 0.200 4.165 3.960 0.009 0.000 0.279 635 G HA3 0.200 4.165 3.960 0.009 0.000 0.279 635 G C 0.771 175.461 174.900 -0.350 0.000 1.312 635 G CA 0.003 45.022 45.100 -0.134 0.000 1.355 635 G HN 0.408 nan 8.290 nan 0.000 0.595 636 M N -0.474 118.693 119.600 -0.722 0.000 2.776 636 M HA 0.105 4.590 4.480 0.009 0.000 0.233 636 M C 1.165 176.566 176.300 -1.498 0.000 1.078 636 M CA 1.349 55.608 55.300 -1.735 0.000 1.058 636 M CB 0.023 31.617 32.600 -1.678 0.000 1.611 636 M HN 0.173 nan 8.290 nan 0.000 0.541 637 D N 0.233 120.274 120.400 -0.598 0.000 2.482 637 D HA -0.045 4.600 4.640 0.009 0.000 0.251 637 D C 1.512 177.770 176.300 -0.069 0.000 1.073 637 D CA 1.122 54.954 54.000 -0.280 0.000 0.892 637 D CB -0.358 40.381 40.800 -0.101 0.000 1.202 637 D HN 0.447 nan 8.370 nan 0.000 0.496 638 V N -0.643 119.250 119.914 -0.036 0.000 2.627 638 V HA 0.257 4.382 4.120 0.009 0.000 0.239 638 V C 1.172 177.340 176.094 0.124 0.000 1.077 638 V CA -0.167 62.162 62.300 0.048 0.000 1.103 638 V CB -0.788 31.053 31.823 0.030 0.000 0.802 638 V HN -0.079 nan 8.190 nan 0.000 0.482 639 L N 2.401 123.715 121.223 0.152 0.000 2.489 639 L HA 0.241 4.586 4.340 0.009 0.000 0.285 639 L C -1.788 175.284 176.870 0.336 0.000 1.259 639 L CA -0.738 54.239 54.840 0.229 0.000 0.828 639 L CB -0.856 41.355 42.059 0.253 0.000 1.094 639 L HN 0.263 nan 8.230 nan 0.000 0.524 640 P HA 0.012 nan 4.420 nan 0.000 0.269 640 P C -0.226 176.931 177.300 -0.238 0.000 1.215 640 P CA -0.338 62.776 63.100 0.022 0.000 0.780 640 P CB 0.419 32.176 31.700 0.096 0.000 0.898 641 S N 0.960 116.309 115.700 -0.587 0.000 3.120 641 S HA -0.003 4.472 4.470 0.009 0.000 0.259 641 S C 0.670 174.736 174.600 -0.891 0.000 1.191 641 S CA 0.127 57.729 58.200 -0.998 0.000 1.257 641 S CB -1.251 61.516 63.200 -0.721 0.000 0.964 641 S HN 0.485 nan 8.310 nan 0.000 0.473 642 H N -1.079 117.792 119.070 -0.332 0.000 2.348 642 H HA 0.226 4.787 4.556 0.009 0.000 0.233 642 H C 1.943 177.239 175.328 -0.052 0.000 0.889 642 H CA 0.206 56.177 56.048 -0.129 0.000 1.034 642 H CB -0.702 28.978 29.762 -0.137 0.000 1.393 642 H HN 0.484 nan 8.280 nan 0.000 0.422 643 C N 2.647 121.982 119.300 0.060 0.000 2.440 643 C HA -0.132 4.334 4.460 0.009 0.000 0.282 643 C C 2.276 177.353 174.990 0.146 0.000 1.223 643 C CA 1.288 60.388 59.018 0.136 0.000 1.744 643 C CB -0.949 26.927 27.740 0.226 0.000 2.061 643 C HN 0.653 nan 8.230 nan 0.000 0.456 644 W N 0.017 121.336 121.300 0.032 0.000 1.648 644 W HA 0.451 5.115 4.660 0.006 0.000 0.641 644 W C 1.733 178.252 176.519 -0.001 0.000 1.396 644 W CA -0.091 57.244 57.345 -0.017 0.000 1.284 644 W CB -1.394 28.014 29.460 -0.087 0.000 3.442 644 W HN 0.329 nan 8.180 nan 0.000 0.773 645 I N -0.148 120.515 120.570 0.155 0.000 4.473 645 I HA -0.508 3.667 4.170 0.009 0.000 0.062 645 I C 2.404 178.486 176.117 -0.058 0.000 0.603 645 I CA 2.818 64.070 61.300 -0.078 0.000 0.966 645 I CB -1.769 35.980 38.000 -0.418 0.000 0.870 645 I HN 0.466 nan 8.210 nan 0.000 0.168 646 S N -0.077 115.549 115.700 -0.123 0.000 2.370 646 S HA -0.263 4.212 4.470 0.009 0.000 0.226 646 S C 1.586 176.151 174.600 -0.057 0.000 1.033 646 S CA 2.501 60.617 58.200 -0.139 0.000 1.011 646 S CB -0.120 63.018 63.200 -0.104 0.000 0.852 646 S HN 0.563 nan 8.310 nan 0.000 0.457 647 E N 0.456 120.660 120.200 0.007 0.000 2.076 647 E HA 0.011 4.367 4.350 0.009 0.000 0.190 647 E C 2.108 178.710 176.600 0.003 0.000 0.979 647 E CA 0.989 57.397 56.400 0.014 0.000 0.807 647 E CB -0.371 29.355 29.700 0.042 0.000 0.761 647 E HN 0.324 nan 8.360 nan 0.000 0.454 648 M N 0.197 119.819 119.600 0.037 0.000 2.073 648 M HA -0.160 4.325 4.480 0.009 0.000 0.258 648 M C 2.242 178.516 176.300 -0.044 0.000 1.070 648 M CA 1.174 56.478 55.300 0.007 0.000 1.103 648 M CB -0.970 31.697 32.600 0.112 0.000 1.321 648 M HN 0.128 nan 8.290 nan 0.000 0.405 649 V N -0.395 119.467 119.914 -0.087 0.000 2.380 649 V HA -0.261 3.864 4.120 0.009 0.000 0.251 649 V C 2.514 178.537 176.094 -0.118 0.000 1.063 649 V CA 1.557 63.752 62.300 -0.175 0.000 1.055 649 V CB -0.771 30.828 31.823 -0.374 0.000 0.657 649 V HN 0.263 nan 8.190 nan 0.000 0.455 650 V N -0.834 119.030 119.914 -0.084 0.000 2.427 650 V HA -0.209 3.917 4.120 0.009 0.000 0.248 650 V C 2.510 178.595 176.094 -0.016 0.000 1.051 650 V CA 1.573 63.844 62.300 -0.048 0.000 1.048 650 V CB -0.573 31.231 31.823 -0.032 0.000 0.666 650 V HN 0.504 nan 8.190 nan 0.000 0.456 651 Q N -0.385 119.409 119.800 -0.010 0.000 2.123 651 Q HA -0.015 4.330 4.340 0.009 0.000 0.199 651 Q C 2.236 178.260 176.000 0.039 0.000 0.966 651 Q CA 1.320 57.132 55.803 0.016 0.000 0.845 651 Q CB -0.350 28.394 28.738 0.010 0.000 0.907 651 Q HN 0.536 nan 8.270 nan 0.000 0.439 652 L N 0.045 121.280 121.223 0.019 0.000 2.093 652 L HA -0.129 4.216 4.340 0.009 0.000 0.208 652 L C 2.527 179.470 176.870 0.122 0.000 1.085 652 L CA 1.078 55.963 54.840 0.075 0.000 0.755 652 L CB -0.396 41.693 42.059 0.050 0.000 0.904 652 L HN 0.159 nan 8.230 nan 0.000 0.435 653 S N -0.590 115.146 115.700 0.060 0.000 2.383 653 S HA -0.194 4.281 4.470 0.009 0.000 0.227 653 S C 1.674 176.302 174.600 0.048 0.000 1.026 653 S CA 1.321 59.550 58.200 0.049 0.000 0.981 653 S CB -0.149 63.055 63.200 0.007 0.000 0.818 653 S HN 0.384 nan 8.310 nan 0.000 0.472 654 D N 0.651 121.078 120.400 0.044 0.000 2.097 654 D HA -0.006 4.639 4.640 0.009 0.000 0.197 654 D C 2.208 178.536 176.300 0.048 0.000 0.984 654 D CA 1.036 55.059 54.000 0.039 0.000 0.826 654 D CB -0.408 40.413 40.800 0.035 0.000 0.973 654 D HN 0.358 nan 8.370 nan 0.000 0.460 655 S N 0.425 116.174 115.700 0.082 0.000 2.382 655 S HA -0.075 4.401 4.470 0.009 0.000 0.228 655 S C 2.194 176.798 174.600 0.006 0.000 1.027 655 S CA 0.525 58.766 58.200 0.068 0.000 0.991 655 S CB -0.099 63.230 63.200 0.215 0.000 0.823 655 S HN 0.233 nan 8.310 nan 0.000 0.469 656 L N 0.684 121.948 121.223 0.067 0.000 2.072 656 L HA -0.079 4.266 4.340 0.009 0.000 0.205 656 L C 2.635 179.509 176.870 0.006 0.000 1.079 656 L CA 1.086 55.943 54.840 0.028 0.000 0.752 656 L CB -0.953 41.145 42.059 0.065 0.000 0.906 656 L HN 0.280 nan 8.230 nan 0.000 0.436 657 T N -0.812 113.752 114.554 0.016 0.000 2.746 657 T HA -0.168 4.187 4.350 0.009 0.000 0.267 657 T C 1.375 176.085 174.700 0.015 0.000 1.039 657 T CA 1.509 63.615 62.100 0.010 0.000 1.142 657 T CB -0.223 68.656 68.868 0.017 0.000 0.866 657 T HN 0.309 nan 8.240 nan 0.000 0.444 658 D N 0.941 121.350 120.400 0.014 0.000 2.117 658 D HA -0.023 4.622 4.640 0.009 0.000 0.198 658 D C 2.016 178.330 176.300 0.023 0.000 0.982 658 D CA 0.476 54.484 54.000 0.013 0.000 0.828 658 D CB -0.567 40.233 40.800 0.001 0.000 0.967 658 D HN 0.168 nan 8.370 nan 0.000 0.464 659 L N 0.570 121.805 121.223 0.020 0.000 2.012 659 L HA -0.128 4.217 4.340 0.009 0.000 0.210 659 L C 2.134 179.097 176.870 0.155 0.000 1.073 659 L CA 1.213 56.104 54.840 0.085 0.000 0.748 659 L CB -0.740 41.350 42.059 0.052 0.000 0.891 659 L HN -0.005 nan 8.230 nan 0.000 0.431 660 L N -0.219 121.052 121.223 0.080 0.000 2.021 660 L HA -0.304 4.042 4.340 0.009 0.000 0.215 660 L C 2.015 178.976 176.870 0.152 0.000 1.074 660 L CA 2.038 56.895 54.840 0.029 0.000 0.760 660 L CB -1.039 40.943 42.059 -0.128 0.000 0.889 660 L HN 0.396 nan 8.230 nan 0.000 0.433 661 D N -0.735 119.732 120.400 0.111 0.000 2.392 661 D HA -0.114 4.531 4.640 0.009 0.000 0.228 661 D C 1.487 177.811 176.300 0.040 0.000 1.003 661 D CA 0.460 54.526 54.000 0.111 0.000 0.917 661 D CB 0.153 40.991 40.800 0.064 0.000 0.890 661 D HN 0.382 nan 8.370 nan 0.000 0.532 662 K N -0.219 120.154 120.400 -0.045 0.000 2.393 662 K HA 0.104 4.429 4.320 0.009 0.000 0.193 662 K C 0.395 176.630 176.600 -0.609 0.000 1.026 662 K CA 0.078 56.158 56.287 -0.344 0.000 1.064 662 K CB 0.397 32.593 32.500 -0.508 0.000 0.833 662 K HN 0.115 nan 8.250 nan 0.000 0.521 663 F N -0.377 119.633 119.950 0.099 0.000 2.618 663 F HA 0.372 4.904 4.527 0.009 0.000 0.332 663 F C 0.493 176.405 175.800 0.186 0.000 1.061 663 F CA -0.961 57.114 58.000 0.125 0.000 0.974 663 F CB 1.633 40.716 39.000 0.138 0.000 1.310 663 F HN -0.386 nan 8.300 nan 0.000 0.491 664 S N -0.109 115.762 115.700 0.285 0.000 2.632 664 S HA 0.419 4.894 4.470 0.009 0.000 0.289 664 S C -0.969 173.602 174.600 -0.049 0.000 1.115 664 S CA -1.143 57.075 58.200 0.029 0.000 0.889 664 S CB 1.636 64.833 63.200 -0.006 0.000 1.116 664 S HN 0.442 nan 8.310 nan 0.000 0.486 665 N N 1.289 119.830 118.700 -0.264 0.000 2.354 665 N HA 0.485 5.230 4.740 0.009 0.000 0.246 665 N C -0.266 175.199 175.510 -0.076 0.000 1.285 665 N CA -0.002 52.930 53.050 -0.198 0.000 0.925 665 N CB 0.428 38.752 38.487 -0.271 0.000 1.174 665 N HN 0.671 nan 8.380 nan 0.000 0.478 666 I N -3.760 116.784 120.570 -0.043 0.000 3.174 666 I HA 0.321 4.496 4.170 0.009 0.000 0.313 666 I C 1.135 177.237 176.117 -0.024 0.000 1.155 666 I CA -0.818 60.467 61.300 -0.024 0.000 0.977 666 I CB 1.793 39.790 38.000 -0.006 0.000 1.248 666 I HN 0.263 nan 8.210 nan 0.000 0.453 667 S N 0.734 116.423 115.700 -0.019 0.000 2.383 667 S HA -0.028 4.447 4.470 0.009 0.000 0.227 667 S C 0.188 174.781 174.600 -0.012 0.000 1.026 667 S CA 1.708 59.898 58.200 -0.016 0.000 0.981 667 S CB -0.486 62.706 63.200 -0.014 0.000 0.818 667 S HN 0.821 nan 8.310 nan 0.000 0.472 668 E N -2.271 117.923 120.200 -0.010 0.000 2.422 668 E HA 0.612 4.967 4.350 0.009 0.000 0.280 668 E C -0.054 176.542 176.600 -0.008 0.000 1.091 668 E CA -0.496 55.900 56.400 -0.008 0.000 0.849 668 E CB 0.121 29.817 29.700 -0.007 0.000 1.353 668 E HN 0.364 nan 8.360 nan 0.000 0.449 669 G N -0.248 108.547 108.800 -0.008 0.000 2.728 669 G HA2 -0.142 3.823 3.960 0.009 0.000 0.294 669 G HA3 -0.142 3.823 3.960 0.009 0.000 0.294 669 G C -0.886 174.005 174.900 -0.015 0.000 1.342 669 G CA -0.620 44.473 45.100 -0.012 0.000 0.866 669 G HN 0.837 nan 8.290 nan 0.000 0.534 670 L N 0.906 122.115 121.223 -0.023 0.000 2.654 670 L HA 0.409 4.754 4.340 0.009 0.000 0.271 670 L C 0.809 177.656 176.870 -0.039 0.000 1.169 670 L CA 0.781 55.599 54.840 -0.036 0.000 0.947 670 L CB 0.188 42.222 42.059 -0.043 0.000 1.232 670 L HN 0.847 nan 8.230 nan 0.000 0.486 671 S N 4.007 119.683 115.700 -0.041 0.000 2.530 671 S HA 0.273 4.748 4.470 0.009 0.000 0.322 671 S C 0.851 175.396 174.600 -0.092 0.000 1.085 671 S CA -0.899 57.282 58.200 -0.031 0.000 1.096 671 S CB 1.096 64.310 63.200 0.023 0.000 0.988 671 S HN 0.729 nan 8.310 nan 0.000 0.466 672 N N 3.067 121.655 118.700 -0.188 0.000 2.223 672 N HA -0.107 4.638 4.740 0.009 0.000 0.185 672 N C 1.168 176.453 175.510 -0.376 0.000 1.016 672 N CA 1.384 54.175 53.050 -0.431 0.000 0.863 672 N CB -0.550 37.392 38.487 -0.908 0.000 0.983 672 N HN 0.820 nan 8.380 nan 0.000 0.429 673 Y N 1.714 121.868 120.300 -0.243 0.000 2.114 673 Y HA -0.245 4.310 4.550 0.009 0.000 0.284 673 Y C 2.614 178.473 175.900 -0.068 0.000 1.143 673 Y CA 2.156 60.207 58.100 -0.082 0.000 1.135 673 Y CB -0.385 38.090 38.460 0.026 0.000 0.980 673 Y HN 0.153 nan 8.280 nan 0.000 0.499 674 S N 0.132 115.931 115.700 0.165 0.000 2.368 674 S HA -0.238 4.237 4.470 0.009 0.000 0.225 674 S C 1.994 176.565 174.600 -0.048 0.000 1.030 674 S CA 1.639 59.897 58.200 0.096 0.000 0.999 674 S CB -1.158 62.098 63.200 0.093 0.000 0.844 674 S HN 0.546 nan 8.310 nan 0.000 0.459 675 I N 1.771 122.284 120.570 -0.095 0.000 2.163 675 I HA -0.179 3.996 4.170 0.009 0.000 0.243 675 I C 2.437 178.459 176.117 -0.159 0.000 1.085 675 I CA 1.560 62.783 61.300 -0.129 0.000 1.347 675 I CB -0.473 37.423 38.000 -0.173 0.000 1.044 675 I HN 0.277 nan 8.210 nan 0.000 0.408 676 I N 0.416 120.854 120.570 -0.220 0.000 2.361 676 I HA -0.293 3.882 4.170 0.009 0.000 0.251 676 I C 2.165 178.169 176.117 -0.189 0.000 1.133 676 I CA 1.328 62.505 61.300 -0.206 0.000 1.413 676 I CB -0.447 37.411 38.000 -0.235 0.000 1.073 676 I HN 0.272 nan 8.210 nan 0.000 0.424 677 D N 1.094 121.348 120.400 -0.243 0.000 2.144 677 D HA -0.161 4.484 4.640 0.009 0.000 0.200 677 D C 2.149 178.409 176.300 -0.067 0.000 0.978 677 D CA 1.180 55.073 54.000 -0.178 0.000 0.833 677 D CB 0.150 40.861 40.800 -0.148 0.000 0.961 677 D HN 0.083 nan 8.370 nan 0.000 0.470 678 K N 0.072 120.442 120.400 -0.050 0.000 2.002 678 K HA -0.135 4.190 4.320 0.009 0.000 0.209 678 K C 2.209 178.815 176.600 0.010 0.000 1.048 678 K CA 0.494 56.775 56.287 -0.010 0.000 0.930 678 K CB -0.784 31.711 32.500 -0.009 0.000 0.714 678 K HN 0.203 nan 8.250 nan 0.000 0.438 679 L N 1.181 122.400 121.223 -0.007 0.000 1.990 679 L HA -0.187 4.159 4.340 0.009 0.000 0.213 679 L C 2.553 179.464 176.870 0.069 0.000 1.072 679 L CA 1.318 56.183 54.840 0.040 0.000 0.755 679 L CB -1.046 40.961 42.059 -0.087 0.000 0.889 679 L HN -0.096 nan 8.230 nan 0.000 0.432 680 V N -0.047 119.875 119.914 0.013 0.000 2.392 680 V HA -0.308 3.817 4.120 0.009 0.000 0.249 680 V C 2.328 178.438 176.094 0.026 0.000 1.059 680 V CA 1.740 64.052 62.300 0.020 0.000 1.051 680 V CB -0.709 31.106 31.823 -0.014 0.000 0.658 680 V HN 0.509 nan 8.190 nan 0.000 0.455 681 N N 0.405 119.118 118.700 0.022 0.000 2.080 681 N HA -0.093 4.653 4.740 0.009 0.000 0.189 681 N C 1.921 177.448 175.510 0.029 0.000 1.036 681 N CA 1.726 54.790 53.050 0.023 0.000 0.846 681 N CB -0.497 38.004 38.487 0.022 0.000 1.015 681 N HN 0.537 nan 8.380 nan 0.000 0.423 682 I N 0.129 120.729 120.570 0.050 0.000 2.567 682 I HA -0.076 4.099 4.170 0.009 0.000 0.257 682 I C 1.753 177.886 176.117 0.026 0.000 1.184 682 I CA 1.160 62.491 61.300 0.053 0.000 1.451 682 I CB -0.876 37.176 38.000 0.087 0.000 1.089 682 I HN -0.097 nan 8.210 nan 0.000 0.441 683 V N 1.731 121.668 119.914 0.038 0.000 2.599 683 V HA -0.106 4.019 4.120 0.009 0.000 0.245 683 V C 1.927 177.968 176.094 -0.088 0.000 1.046 683 V CA 1.823 64.105 62.300 -0.030 0.000 1.065 683 V CB -0.412 31.454 31.823 0.073 0.000 0.703 683 V HN 0.260 nan 8.190 nan 0.000 0.464 684 D N 0.402 120.781 120.400 -0.036 0.000 2.309 684 D HA -0.125 4.520 4.640 0.009 0.000 0.212 684 D C 1.694 177.967 176.300 -0.046 0.000 0.968 684 D CA 1.206 55.181 54.000 -0.041 0.000 0.882 684 D CB -0.068 40.725 40.800 -0.012 0.000 0.918 684 D HN 0.530 nan 8.370 nan 0.000 0.503 685 D N -0.407 119.970 120.400 -0.038 0.000 2.183 685 D HA -0.002 4.644 4.640 0.009 0.000 0.205 685 D C 2.226 178.508 176.300 -0.030 0.000 0.962 685 D CA 0.270 54.261 54.000 -0.015 0.000 0.849 685 D CB 0.046 40.852 40.800 0.010 0.000 0.978 685 D HN 0.262 nan 8.370 nan 0.000 0.488 686 L N 0.747 121.894 121.223 -0.128 0.000 2.093 686 L HA -0.112 4.233 4.340 0.009 0.000 0.208 686 L C 2.511 179.191 176.870 -0.317 0.000 1.085 686 L CA 0.519 55.185 54.840 -0.288 0.000 0.755 686 L CB -0.366 41.182 42.059 -0.852 0.000 0.904 686 L HN -0.086 nan 8.230 nan 0.000 0.435 687 V N 0.007 119.762 119.914 -0.265 0.000 2.490 687 V HA -0.290 3.835 4.120 0.009 0.000 0.250 687 V C 2.463 178.526 176.094 -0.052 0.000 1.061 687 V CA 1.921 64.118 62.300 -0.170 0.000 1.064 687 V CB -0.517 31.234 31.823 -0.121 0.000 0.670 687 V HN 0.510 nan 8.190 nan 0.000 0.461 688 E N -0.607 119.580 120.200 -0.021 0.000 2.077 688 E HA -0.292 4.063 4.350 0.009 0.000 0.193 688 E C 2.209 178.843 176.600 0.057 0.000 0.989 688 E CA 1.750 58.162 56.400 0.019 0.000 0.800 688 E CB -0.289 29.424 29.700 0.022 0.000 0.746 688 E HN 0.624 nan 8.360 nan 0.000 0.452 689 C N -0.101 119.263 119.300 0.108 0.000 2.437 689 C HA 0.016 4.481 4.460 0.009 0.000 0.283 689 C C 2.355 177.444 174.990 0.166 0.000 1.424 689 C CA 0.492 59.609 59.018 0.164 0.000 1.782 689 C CB -0.778 27.123 27.740 0.269 0.000 1.833 689 C HN 0.347 nan 8.230 nan 0.000 0.532 690 V N 0.867 120.859 119.914 0.129 0.000 2.379 690 V HA -0.051 4.074 4.120 0.009 0.000 0.243 690 V C 2.542 178.669 176.094 0.055 0.000 1.035 690 V CA 1.890 64.231 62.300 0.068 0.000 1.035 690 V CB -0.708 31.108 31.823 -0.012 0.000 0.673 690 V HN 0.404 nan 8.190 nan 0.000 0.457 691 K N 1.216 121.638 120.400 0.036 0.000 2.152 691 K HA -0.235 4.090 4.320 0.009 0.000 0.206 691 K C 2.054 178.679 176.600 0.043 0.000 1.048 691 K CA 2.038 58.344 56.287 0.031 0.000 0.933 691 K CB -0.335 32.177 32.500 0.020 0.000 0.721 691 K HN 0.612 nan 8.250 nan 0.000 0.447 692 E N -0.183 120.050 120.200 0.055 0.000 2.072 692 E HA -0.193 4.162 4.350 0.009 0.000 0.190 692 E C 1.275 177.915 176.600 0.067 0.000 0.982 692 E CA 1.054 57.487 56.400 0.056 0.000 0.803 692 E CB -0.287 29.449 29.700 0.060 0.000 0.755 692 E HN 0.371 nan 8.360 nan 0.000 0.453 693 N N 0.514 119.273 118.700 0.099 0.000 2.666 693 N HA -0.091 4.654 4.740 0.009 0.000 0.194 693 N C 0.894 176.461 175.510 0.095 0.000 1.220 693 N CA 0.854 53.980 53.050 0.126 0.000 0.928 693 N CB -0.121 38.518 38.487 0.254 0.000 0.997 693 N HN 0.146 nan 8.380 nan 0.000 0.447 694 S N -1.595 114.145 115.700 0.066 0.000 2.727 694 S HA -0.017 4.458 4.470 0.009 0.000 0.226 694 S C 0.308 174.930 174.600 0.036 0.000 0.963 694 S CA -0.221 58.008 58.200 0.050 0.000 0.950 694 S CB -0.660 62.563 63.200 0.038 0.000 0.779 694 S HN 0.264 nan 8.310 nan 0.000 0.532 695 S N 0.245 115.966 115.700 0.035 0.000 2.423 695 S HA 0.641 5.116 4.470 0.009 0.000 0.317 695 S C 0.550 175.155 174.600 0.009 0.000 1.065 695 S CA -0.178 58.034 58.200 0.019 0.000 1.111 695 S CB 0.751 63.960 63.200 0.016 0.000 0.968 695 S HN 0.902 nan 8.310 nan 0.000 0.474 696 K N 0.729 121.131 120.400 0.004 0.000 2.927 696 K HA -0.245 4.080 4.320 0.009 0.000 0.265 696 K C -0.190 176.401 176.600 -0.016 0.000 1.037 696 K CA 2.088 58.371 56.287 -0.007 0.000 0.783 696 K CB -2.445 30.047 32.500 -0.014 0.000 1.211 696 K HN 0.857 nan 8.250 nan 0.000 0.470 697 D N -0.228 120.171 120.400 -0.002 0.000 2.440 697 D HA 0.533 5.178 4.640 0.009 0.000 0.239 697 D C -0.149 176.163 176.300 0.021 0.000 1.084 697 D CA -0.555 53.437 54.000 -0.013 0.000 0.843 697 D CB 1.089 41.884 40.800 -0.007 0.000 1.097 697 D HN 0.302 nan 8.370 nan 0.000 0.531 698 L N 3.254 124.478 121.223 0.001 0.000 2.490 698 L HA 0.587 4.932 4.340 0.009 0.000 0.245 698 L C 0.044 176.954 176.870 0.068 0.000 1.185 698 L CA 0.149 55.006 54.840 0.029 0.000 0.813 698 L CB 0.635 42.699 42.059 0.007 0.000 1.233 698 L HN 0.522 nan 8.230 nan 0.000 0.489 699 K N 0.735 121.186 120.400 0.085 0.000 2.429 699 K HA 0.580 4.905 4.320 0.009 0.000 0.286 699 K C -0.839 175.819 176.600 0.097 0.000 1.592 699 K CA -0.002 56.361 56.287 0.128 0.000 0.894 699 K CB -0.967 31.664 32.500 0.217 0.000 1.417 699 K HN 0.817 nan 8.250 nan 0.000 0.457 700 K N 0.196 120.643 120.400 0.078 0.000 2.265 700 K HA 0.949 5.274 4.320 0.009 0.000 0.267 700 K C 0.467 177.117 176.600 0.082 0.000 0.994 700 K CA -0.072 56.256 56.287 0.069 0.000 0.860 700 K CB 0.905 33.435 32.500 0.050 0.000 1.099 700 K HN 2.198 nan 8.250 nan 0.000 0.448 701 S N -0.588 115.163 115.700 0.085 0.000 3.907 701 S HA 0.472 4.947 4.470 0.009 0.000 0.094 701 S C -0.323 174.328 174.600 0.085 0.000 0.860 701 S CA 0.113 58.371 58.200 0.096 0.000 0.828 701 S CB -1.217 62.071 63.200 0.146 0.000 1.108 701 S HN 2.176 nan 8.310 nan 0.000 0.715 702 F N 0.571 120.556 119.950 0.060 0.000 3.282 702 F HA 0.839 5.371 4.527 0.009 0.000 0.398 702 F C 0.392 176.213 175.800 0.035 0.000 1.205 702 F CA 0.321 58.348 58.000 0.045 0.000 1.273 702 F CB -0.606 38.422 39.000 0.047 0.000 2.153 702 F HN 0.850 nan 8.300 nan 0.000 0.680 703 K N 0.074 120.493 120.400 0.031 0.000 1.984 703 K HA 0.371 4.696 4.320 0.009 0.000 0.219 703 K C 0.838 177.454 176.600 0.027 0.000 1.033 703 K CA 1.840 58.144 56.287 0.028 0.000 0.983 703 K CB -0.771 31.745 32.500 0.026 0.000 0.762 703 K HN 1.169 nan 8.250 nan 0.000 0.445 704 S N 1.584 117.301 115.700 0.028 0.000 2.279 704 S HA 0.408 4.883 4.470 0.009 0.000 0.176 704 S C -2.836 171.786 174.600 0.036 0.000 1.554 704 S CA -0.944 57.273 58.200 0.029 0.000 1.242 704 S CB 1.376 64.591 63.200 0.026 0.000 1.163 704 S HN 0.364 nan 8.310 nan 0.000 0.449 705 P HA -0.063 nan 4.420 nan 0.000 0.247 705 P C -0.007 177.336 177.300 0.072 0.000 1.141 705 P CA 0.325 63.456 63.100 0.052 0.000 0.858 705 P CB 0.045 31.770 31.700 0.042 0.000 0.804 706 E N 6.581 126.829 120.200 0.082 0.000 2.328 706 E HA 0.035 4.391 4.350 0.009 0.000 0.265 706 E C -1.828 174.835 176.600 0.106 0.000 1.057 706 E CA -1.973 54.473 56.400 0.076 0.000 0.916 706 E CB 0.230 29.968 29.700 0.063 0.000 0.993 706 E HN 0.295 nan 8.360 nan 0.000 0.446 707 P HA -0.002 nan 4.420 nan 0.000 0.267 707 P C -0.949 176.405 177.300 0.090 0.000 1.209 707 P CA 0.529 63.692 63.100 0.105 0.000 0.763 707 P CB 0.622 32.361 31.700 0.065 0.000 0.816 708 R N 2.150 122.745 120.500 0.157 0.000 2.888 708 R HA 0.662 5.007 4.340 0.009 0.000 0.266 708 R C -0.331 175.969 176.300 -0.001 0.000 1.020 708 R CA -1.189 54.916 56.100 0.010 0.000 0.963 708 R CB 1.569 31.810 30.300 -0.098 0.000 1.197 708 R HN 0.412 nan 8.270 nan 0.000 0.481 709 L N 1.878 122.941 121.223 -0.266 0.000 2.317 709 L HA 0.555 4.900 4.340 0.009 0.000 0.281 709 L C -1.091 175.513 176.870 -0.445 0.000 1.024 709 L CA -0.458 54.271 54.840 -0.185 0.000 0.810 709 L CB 0.821 42.782 42.059 -0.163 0.000 1.240 709 L HN 0.394 nan 8.230 nan 0.000 0.427 710 F N -0.443 119.489 119.950 -0.029 0.000 2.565 710 F HA 0.424 4.955 4.527 0.007 0.000 0.313 710 F C 0.678 176.486 175.800 0.013 0.000 1.091 710 F CA -0.796 57.210 58.000 0.011 0.000 0.915 710 F CB 2.154 41.218 39.000 0.108 0.000 1.208 710 F HN 0.420 nan 8.300 nan 0.000 0.453 711 T N -0.777 113.894 114.554 0.195 0.000 2.788 711 T HA 0.248 4.603 4.350 0.009 0.000 0.287 711 T C -2.152 172.695 174.700 0.245 0.000 1.007 711 T CA -1.548 60.648 62.100 0.160 0.000 1.005 711 T CB 1.213 70.156 68.868 0.124 0.000 1.012 711 T HN 0.262 nan 8.240 nan 0.000 0.530 712 P HA -0.107 nan 4.420 nan 0.000 0.215 712 P C 1.612 179.174 177.300 0.436 0.000 1.157 712 P CA 1.130 64.455 63.100 0.375 0.000 0.874 712 P CB 0.062 31.964 31.700 0.338 0.000 0.790 713 E N -0.260 120.116 120.200 0.294 0.000 2.055 713 E HA -0.283 4.072 4.350 0.009 0.000 0.209 713 E C 2.068 178.820 176.600 0.254 0.000 1.036 713 E CA 1.853 58.401 56.400 0.246 0.000 0.849 713 E CB -0.286 29.511 29.700 0.161 0.000 0.767 713 E HN 0.458 nan 8.360 nan 0.000 0.461 714 E N -0.223 120.119 120.200 0.236 0.000 2.208 714 E HA -0.183 4.172 4.350 0.009 0.000 0.193 714 E C 2.100 178.804 176.600 0.173 0.000 0.988 714 E CA 0.670 57.201 56.400 0.218 0.000 0.828 714 E CB -0.476 29.374 29.700 0.251 0.000 0.763 714 E HN 0.309 nan 8.360 nan 0.000 0.478 715 F N 1.246 121.217 119.950 0.034 0.000 2.102 715 F HA -0.087 4.446 4.527 0.009 0.000 0.298 715 F C 1.719 177.344 175.800 -0.293 0.000 1.105 715 F CA 1.457 59.300 58.000 -0.262 0.000 1.239 715 F CB -0.174 38.611 39.000 -0.359 0.000 0.991 715 F HN -0.122 nan 8.300 nan 0.000 0.474 716 F N 0.001 120.087 119.950 0.226 0.000 2.558 716 F HA 0.054 4.585 4.527 0.007 0.000 0.298 716 F C 2.501 178.381 175.800 0.133 0.000 1.119 716 F CA 0.760 58.868 58.000 0.180 0.000 1.451 716 F CB -0.458 38.659 39.000 0.196 0.000 1.091 716 F HN -0.137 nan 8.300 nan 0.000 0.563 717 R N 0.793 121.413 120.500 0.199 0.000 2.115 717 R HA -0.083 4.262 4.340 0.009 0.000 0.226 717 R C 2.065 178.392 176.300 0.046 0.000 1.100 717 R CA 1.180 57.359 56.100 0.132 0.000 0.980 717 R CB -0.261 30.102 30.300 0.104 0.000 0.875 717 R HN 0.286 nan 8.270 nan 0.000 0.445 718 I N 0.184 120.718 120.570 -0.061 0.000 2.252 718 I HA -0.247 3.928 4.170 0.009 0.000 0.245 718 I C 2.080 178.098 176.117 -0.165 0.000 1.102 718 I CA 0.960 62.168 61.300 -0.154 0.000 1.385 718 I CB -0.295 37.502 38.000 -0.338 0.000 1.064 718 I HN 0.174 nan 8.210 nan 0.000 0.414 719 F N 2.052 121.786 119.950 -0.359 0.000 2.102 719 F HA -0.227 4.305 4.527 0.008 0.000 0.298 719 F C 2.099 177.870 175.800 -0.048 0.000 1.105 719 F CA 1.933 59.778 58.000 -0.260 0.000 1.239 719 F CB -0.575 38.295 39.000 -0.216 0.000 0.991 719 F HN 0.059 nan 8.300 nan 0.000 0.474 720 N N -0.289 118.432 118.700 0.034 0.000 2.058 720 N HA -0.236 4.509 4.740 0.009 0.000 0.191 720 N C 1.954 177.406 175.510 -0.096 0.000 1.037 720 N CA 1.089 54.115 53.050 -0.039 0.000 0.848 720 N CB -0.228 38.337 38.487 0.129 0.000 1.021 720 N HN 0.093 nan 8.380 nan 0.000 0.422 721 R N 1.380 121.866 120.500 -0.024 0.000 2.097 721 R HA -0.128 4.217 4.340 0.009 0.000 0.236 721 R C 2.331 178.644 176.300 0.022 0.000 1.135 721 R CA 1.963 58.074 56.100 0.018 0.000 0.934 721 R CB -1.076 29.251 30.300 0.045 0.000 0.846 721 R HN 0.054 nan 8.270 nan 0.000 0.431 722 S N -0.479 115.221 115.700 -0.001 0.000 2.372 722 S HA -0.142 4.333 4.470 0.009 0.000 0.227 722 S C 1.933 176.489 174.600 -0.073 0.000 1.044 722 S CA 1.545 59.774 58.200 0.048 0.000 1.050 722 S CB -0.354 62.823 63.200 -0.038 0.000 0.901 722 S HN 0.356 nan 8.310 nan 0.000 0.447 723 I N 2.180 122.588 120.570 -0.269 0.000 2.142 723 I HA -0.138 4.037 4.170 0.009 0.000 0.240 723 I C 2.446 178.524 176.117 -0.065 0.000 1.078 723 I CA 1.626 62.769 61.300 -0.261 0.000 1.343 723 I CB -1.535 36.170 38.000 -0.491 0.000 1.046 723 I HN 0.457 nan 8.210 nan 0.000 0.405 724 D N 0.838 121.202 120.400 -0.061 0.000 2.178 724 D HA -0.127 4.518 4.640 0.009 0.000 0.201 724 D C 2.081 178.380 176.300 -0.002 0.000 0.980 724 D CA 1.247 55.239 54.000 -0.013 0.000 0.842 724 D CB 0.450 41.245 40.800 -0.007 0.000 0.948 724 D HN 0.294 nan 8.370 nan 0.000 0.472 725 A N -0.082 122.739 122.820 0.002 0.000 1.969 725 A HA -0.150 4.176 4.320 0.009 0.000 0.218 725 A C 1.984 179.531 177.584 -0.062 0.000 1.169 725 A CA 0.671 52.677 52.037 -0.051 0.000 0.635 725 A CB -0.924 18.035 19.000 -0.069 0.000 0.810 725 A HN 0.334 nan 8.150 nan 0.000 0.445 726 F N 0.446 120.307 119.950 -0.147 0.000 2.456 726 F HA 0.058 4.590 4.527 0.007 0.000 0.298 726 F C 1.653 177.422 175.800 -0.051 0.000 1.104 726 F CA 1.105 59.028 58.000 -0.128 0.000 1.435 726 F CB 0.030 38.930 39.000 -0.167 0.000 1.078 726 F HN 0.075 nan 8.300 nan 0.000 0.546 727 K N 0.081 120.496 120.400 0.025 0.000 2.611 727 K HA -0.036 4.289 4.320 0.009 0.000 0.193 727 K C -0.330 176.227 176.600 -0.071 0.000 1.026 727 K CA 0.666 56.945 56.287 -0.014 0.000 1.063 727 K CB -0.151 32.356 32.500 0.013 0.000 0.839 727 K HN 0.309 nan 8.250 nan 0.000 0.505 728 D N -0.899 119.431 120.400 -0.116 0.000 2.783 728 D HA -0.027 4.618 4.640 0.009 0.000 0.306 728 D C 0.408 176.638 176.300 -0.117 0.000 1.633 728 D CA -0.175 53.761 54.000 -0.107 0.000 0.796 728 D CB -0.069 40.677 40.800 -0.089 0.000 1.230 728 D HN -0.033 nan 8.370 nan 0.000 0.441 729 F N 2.071 121.788 119.950 -0.388 0.000 1.990 729 F HA -0.213 4.318 4.527 0.007 0.000 0.297 729 F C 1.583 177.285 175.800 -0.163 0.000 1.199 729 F CA 1.680 59.450 58.000 -0.383 0.000 1.184 729 F CB -0.247 38.355 39.000 -0.664 0.000 0.956 729 F HN -0.160 nan 8.300 nan 0.000 0.503 730 V N 0.650 120.274 119.914 -0.482 0.000 3.214 730 V HA 0.119 4.244 4.120 0.009 0.000 0.330 730 V C 0.516 176.472 176.094 -0.230 0.000 1.403 730 V CA 0.131 62.142 62.300 -0.481 0.000 1.143 730 V CB 0.290 31.770 31.823 -0.571 0.000 1.098 730 V HN 0.211 nan 8.190 nan 0.000 0.463 731 V N 1.543 121.362 119.914 -0.159 0.000 3.095 731 V HA 0.769 4.894 4.120 0.009 0.000 0.388 731 V C 0.527 176.572 176.094 -0.083 0.000 1.286 731 V CA 0.792 63.029 62.300 -0.105 0.000 1.406 731 V CB -1.000 30.770 31.823 -0.087 0.000 1.363 731 V HN 0.605 nan 8.190 nan 0.000 0.532 732 A N 0.000 122.662 122.820 -0.264 0.000 2.254 732 A HA 0.000 4.325 4.320 0.009 0.000 0.244 732 A CA 0.000 51.771 52.037 -0.443 0.000 0.836 732 A CB 0.000 18.463 19.000 -0.894 0.000 0.831 732 A HN 0.000 nan 8.150 nan 0.000 0.486