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 3kmf_1_G 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 4.137 4.120 0.029 0.000 0.244 601 V C 0.000 176.113 176.094 0.031 0.000 1.182 601 V CA 0.000 62.306 62.300 0.010 0.000 1.235 601 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 602 H N 3.301 122.347 119.070 -0.040 0.000 2.481 602 H HA 0.447 4.975 4.556 -0.046 0.000 0.333 602 H C -0.832 174.469 175.328 -0.045 0.000 1.066 602 H CA -0.155 55.869 56.048 -0.041 0.000 1.209 602 H CB 1.033 30.776 29.762 -0.032 0.000 1.445 602 H HN -0.108 nan 8.280 nan 0.000 0.488 603 L N 4.223 125.054 121.223 -0.654 0.000 2.381 603 L HA 0.371 4.499 4.340 -0.354 0.000 0.268 603 L C 0.874 177.403 176.870 -0.569 0.000 0.997 603 L CA -1.257 53.299 54.840 -0.472 0.000 0.818 603 L CB 1.290 43.188 42.059 -0.268 0.000 1.310 603 L HN 0.130 nan 8.230 nan 0.000 0.416 604 T N 0.846 115.196 114.554 -0.341 0.000 2.732 604 T HA 0.328 4.552 4.350 -0.210 0.000 0.287 604 T C -1.220 173.395 174.700 -0.142 0.000 0.993 604 T CA -1.455 60.527 62.100 -0.196 0.000 0.966 604 T CB 0.143 68.964 68.868 -0.079 0.000 1.047 604 T HN -0.106 nan 8.240 nan 0.000 0.527 605 P HA -0.077 4.298 4.420 -0.074 0.000 0.216 605 P C 0.742 178.004 177.300 -0.063 0.000 1.153 605 P CA 0.968 64.028 63.100 -0.066 0.000 0.848 605 P CB 0.215 31.891 31.700 -0.040 0.000 0.787 606 E N 0.607 120.774 120.200 -0.055 0.000 2.072 606 E HA -0.194 4.132 4.350 -0.041 0.000 0.191 606 E C 1.783 178.346 176.600 -0.062 0.000 0.985 606 E CA 1.204 57.575 56.400 -0.048 0.000 0.801 606 E CB -0.975 28.703 29.700 -0.036 0.000 0.750 606 E HN 0.375 nan 8.360 nan 0.000 0.452 607 E N 1.281 121.431 120.200 -0.083 0.000 2.017 607 E HA -0.130 4.167 4.350 -0.089 0.000 0.193 607 E C 1.970 178.497 176.600 -0.122 0.000 0.997 607 E CA 0.626 56.964 56.400 -0.104 0.000 0.804 607 E CB -0.052 29.573 29.700 -0.124 0.000 0.757 607 E HN 0.093 nan 8.360 nan 0.000 0.448 608 K N 0.618 120.939 120.400 -0.133 0.000 2.113 608 K HA -0.160 4.064 4.320 -0.160 0.000 0.208 608 K C 1.959 178.506 176.600 -0.088 0.000 1.047 608 K CA 0.490 56.699 56.287 -0.130 0.000 0.928 608 K CB -0.023 32.401 32.500 -0.128 0.000 0.716 608 K HN -0.013 nan 8.250 nan 0.000 0.446 609 S N -0.902 114.759 115.700 -0.065 0.000 2.453 609 S HA 0.010 4.463 4.470 -0.029 0.000 0.231 609 S C 1.693 176.282 174.600 -0.019 0.000 1.005 609 S CA 0.847 59.026 58.200 -0.035 0.000 0.949 609 S CB -0.153 63.029 63.200 -0.030 0.000 0.774 609 S HN 0.494 nan 8.310 nan 0.000 0.510 610 A N 1.113 123.914 122.820 -0.031 0.000 1.903 610 A HA 0.240 4.566 4.320 0.011 0.000 0.213 610 A C 1.921 179.527 177.584 0.037 0.000 1.185 610 A CA 0.793 52.829 52.037 -0.002 0.000 0.628 610 A CB -0.476 18.513 19.000 -0.018 0.000 0.830 610 A HN 0.539 nan 8.150 nan 0.000 0.446 611 V N -0.061 119.818 119.914 -0.057 0.000 2.358 611 V HA -0.330 3.715 4.120 -0.125 0.000 0.246 611 V C 1.454 177.609 176.094 0.102 0.000 1.047 611 V CA 0.822 63.045 62.300 -0.128 0.000 1.035 611 V CB -0.186 31.403 31.823 -0.390 0.000 0.658 611 V HN 0.199 nan 8.190 nan 0.000 0.452 612 T N 2.011 116.599 114.554 0.056 0.000 2.668 612 T HA -0.193 4.262 4.350 0.176 0.000 0.258 612 T C 1.729 176.527 174.700 0.164 0.000 1.051 612 T CA 0.981 63.153 62.100 0.119 0.000 1.155 612 T CB -0.187 68.708 68.868 0.044 0.000 0.864 612 T HN -0.050 nan 8.240 nan 0.000 0.413 613 A N 1.279 124.155 122.820 0.092 0.000 1.954 613 A HA -0.193 4.165 4.320 0.064 0.000 0.222 613 A C 2.311 179.943 177.584 0.080 0.000 1.199 613 A CA 1.358 53.437 52.037 0.070 0.000 0.657 613 A CB -0.508 18.512 19.000 0.032 0.000 0.823 613 A HN 0.048 nan 8.150 nan 0.000 0.463 614 L N -1.358 119.931 121.223 0.110 0.000 2.044 614 L HA -0.154 4.111 4.340 -0.125 0.000 0.205 614 L C 1.899 178.884 176.870 0.191 0.000 1.075 614 L CA 0.162 55.030 54.840 0.047 0.000 0.747 614 L CB -0.488 41.624 42.059 0.088 0.000 0.903 614 L HN 0.055 nan 8.230 nan 0.000 0.435 615 W N 0.338 121.743 121.300 0.176 0.000 2.538 615 W HA -0.083 4.730 4.660 0.256 0.000 0.254 615 W C 1.722 178.336 176.519 0.158 0.000 1.249 615 W CA 1.028 58.503 57.345 0.216 0.000 1.253 615 W CB -0.208 29.403 29.460 0.251 0.000 1.130 615 W HN 0.384 nan 8.180 nan 0.000 0.618 616 G N 0.554 109.481 108.800 0.212 0.000 2.484 616 G HA2 -0.168 3.867 3.960 0.124 0.000 0.218 616 G HA3 -0.168 3.861 3.960 0.114 0.000 0.218 616 G C 0.063 174.997 174.900 0.057 0.000 1.130 616 G CA -0.121 45.050 45.100 0.118 0.000 0.784 616 G HN -0.053 nan 8.290 nan 0.000 0.543 617 K N 0.347 120.797 120.400 0.083 0.000 3.095 617 K HA 0.305 4.676 4.320 0.085 0.000 0.220 617 K C -0.552 176.165 176.600 0.196 0.000 1.216 617 K CA -0.594 55.775 56.287 0.137 0.000 1.167 617 K CB -0.192 32.421 32.500 0.188 0.000 1.199 617 K HN -0.184 nan 8.250 nan 0.000 0.458 618 V N 1.702 121.592 119.914 -0.040 0.000 2.577 618 V HA 0.066 4.139 4.120 -0.078 0.000 0.303 618 V C -0.681 175.254 176.094 -0.266 0.000 1.042 618 V CA -0.975 61.206 62.300 -0.198 0.000 0.872 618 V CB 1.522 33.039 31.823 -0.509 0.000 0.998 618 V HN -0.400 nan 8.190 nan 0.000 0.423 619 N N 6.977 125.540 118.700 -0.228 0.000 2.402 619 N HA 0.111 4.769 4.740 -0.137 0.000 0.259 619 N C 0.773 176.150 175.510 -0.221 0.000 1.167 619 N CA -0.035 52.904 53.050 -0.185 0.000 0.949 619 N CB 0.340 38.729 38.487 -0.163 0.000 1.212 619 N HN -0.006 nan 8.380 nan 0.000 0.493 620 V N 5.007 124.807 119.914 -0.190 0.000 2.867 620 V HA -0.303 3.681 4.120 -0.227 0.000 0.260 620 V C 0.918 176.961 176.094 -0.084 0.000 1.099 620 V CA 0.968 63.182 62.300 -0.144 0.000 1.122 620 V CB 0.260 32.064 31.823 -0.031 0.000 0.708 620 V HN 0.155 nan 8.190 nan 0.000 0.490 621 D N 0.367 120.716 120.400 -0.085 0.000 2.346 621 D HA -0.005 4.608 4.640 -0.045 0.000 0.206 621 D C 1.968 178.213 176.300 -0.092 0.000 1.001 621 D CA 0.472 54.432 54.000 -0.066 0.000 0.871 621 D CB 0.363 41.135 40.800 -0.047 0.000 0.943 621 D HN 0.301 nan 8.370 nan 0.000 0.518 622 E N 0.534 120.652 120.200 -0.137 0.000 2.127 622 E HA 0.119 4.395 4.350 -0.124 0.000 0.191 622 E C 2.163 178.649 176.600 -0.191 0.000 0.964 622 E CA 0.074 56.377 56.400 -0.163 0.000 0.832 622 E CB 0.327 29.905 29.700 -0.205 0.000 0.790 622 E HN 0.122 nan 8.360 nan 0.000 0.465 623 V N 1.172 120.943 119.914 -0.238 0.000 2.358 623 V HA -0.188 3.781 4.120 -0.251 0.000 0.246 623 V C 1.912 177.921 176.094 -0.142 0.000 1.047 623 V CA 0.693 62.855 62.300 -0.230 0.000 1.035 623 V CB -0.543 31.114 31.823 -0.276 0.000 0.658 623 V HN -0.201 nan 8.190 nan 0.000 0.452 624 G N 0.860 109.596 108.800 -0.106 0.000 2.402 624 G HA2 -0.016 3.906 3.960 -0.062 0.000 0.216 624 G HA3 -0.016 3.918 3.960 -0.043 0.000 0.216 624 G C 1.959 176.821 174.900 -0.064 0.000 1.162 624 G CA 0.207 45.267 45.100 -0.066 0.000 0.777 624 G HN 0.203 nan 8.290 nan 0.000 0.539 625 G N 1.383 110.141 108.800 -0.069 0.000 2.433 625 G HA2 -0.200 3.735 3.960 -0.042 0.000 0.216 625 G HA3 -0.200 3.723 3.960 -0.062 0.000 0.216 625 G C 1.177 176.037 174.900 -0.068 0.000 1.186 625 G CA -0.286 44.779 45.100 -0.059 0.000 0.779 625 G HN 0.094 nan 8.290 nan 0.000 0.543 626 E N 0.340 120.488 120.200 -0.087 0.000 2.023 626 E HA -0.279 4.022 4.350 -0.082 0.000 0.196 626 E C 2.965 179.514 176.600 -0.085 0.000 1.003 626 E CA 0.048 56.394 56.400 -0.090 0.000 0.809 626 E CB 0.021 29.657 29.700 -0.108 0.000 0.755 626 E HN 0.244 nan 8.360 nan 0.000 0.449 627 A N 0.052 122.820 122.820 -0.087 0.000 1.903 627 A HA -0.194 4.081 4.320 -0.074 0.000 0.219 627 A C 1.948 179.500 177.584 -0.054 0.000 1.191 627 A CA 1.173 53.166 52.037 -0.074 0.000 0.638 627 A CB -0.268 18.683 19.000 -0.081 0.000 0.823 627 A HN -0.035 nan 8.150 nan 0.000 0.451 628 L N -0.033 121.160 121.223 -0.050 0.000 2.141 628 L HA -0.010 4.315 4.340 -0.025 0.000 0.209 628 L C 1.922 178.753 176.870 -0.066 0.000 1.094 628 L CA -0.201 54.613 54.840 -0.042 0.000 0.763 628 L CB -0.243 41.801 42.059 -0.025 0.000 0.908 628 L HN 0.076 nan 8.230 nan 0.000 0.437 629 G N 0.191 108.951 108.800 -0.067 0.000 2.414 629 G HA2 -0.198 3.717 3.960 -0.075 0.000 0.215 629 G HA3 -0.198 3.721 3.960 -0.068 0.000 0.215 629 G C 1.314 176.167 174.900 -0.077 0.000 1.188 629 G CA -0.184 44.873 45.100 -0.072 0.000 0.783 629 G HN -0.094 nan 8.290 nan 0.000 0.537 630 R N -0.360 120.092 120.500 -0.081 0.000 2.105 630 R HA -0.091 4.182 4.340 -0.112 0.000 0.239 630 R C 2.111 178.364 176.300 -0.078 0.000 1.135 630 R CA -0.135 55.908 56.100 -0.094 0.000 0.967 630 R CB -0.226 30.015 30.300 -0.098 0.000 0.861 630 R HN 0.331 nan 8.270 nan 0.000 0.442 631 L N 1.332 122.539 121.223 -0.028 0.000 2.012 631 L HA -0.239 4.194 4.340 0.154 0.000 0.210 631 L C 1.699 178.557 176.870 -0.020 0.000 1.073 631 L CA 1.828 56.692 54.840 0.040 0.000 0.748 631 L CB -0.026 42.054 42.059 0.034 0.000 0.891 631 L HN 0.066 nan 8.230 nan 0.000 0.431 632 L N -1.450 119.739 121.223 -0.057 0.000 2.131 632 L HA -0.063 4.243 4.340 -0.057 0.000 0.210 632 L C 3.017 179.825 176.870 -0.102 0.000 1.092 632 L CA 0.381 55.178 54.840 -0.072 0.000 0.759 632 L CB -0.977 41.036 42.059 -0.077 0.000 0.903 632 L HN 0.153 nan 8.230 nan 0.000 0.435 633 V N 0.304 120.146 119.914 -0.120 0.000 2.283 633 V HA -0.194 3.863 4.120 -0.105 0.000 0.239 633 V C 2.685 178.647 176.094 -0.219 0.000 1.035 633 V CA 1.710 63.928 62.300 -0.137 0.000 1.018 633 V CB -0.388 31.363 31.823 -0.121 0.000 0.658 633 V HN 0.334 nan 8.190 nan 0.000 0.459 634 V N 0.139 119.857 119.914 -0.326 0.000 2.490 634 V HA -0.244 3.605 4.120 -0.451 0.000 0.250 634 V C 0.220 175.761 176.094 -0.922 0.000 1.061 634 V CA 1.898 63.831 62.300 -0.612 0.000 1.064 634 V CB -0.344 31.013 31.823 -0.776 0.000 0.670 634 V HN 0.219 nan 8.190 nan 0.000 0.461 635 Y N -0.261 119.832 120.300 -0.345 0.000 2.748 635 Y HA 0.328 4.389 4.550 -0.815 0.000 0.359 635 Y C -1.947 173.500 175.900 -0.755 0.000 1.030 635 Y CA -3.298 54.324 58.100 -0.797 0.000 1.169 635 Y CB -0.570 37.332 38.460 -0.929 0.000 1.127 635 Y HN -0.430 nan 8.280 nan 0.000 0.644 636 P HA -0.087 4.497 4.420 -0.099 -0.224 0.215 636 P C 1.571 178.843 177.300 -0.047 0.000 1.157 636 P CA 1.017 64.056 63.100 -0.101 0.000 0.874 636 P CB 0.214 31.940 31.700 0.042 0.000 0.790 637 W N 0.774 122.114 121.300 0.067 0.000 2.361 637 W HA -0.110 4.543 4.660 -0.011 0.000 0.270 637 W C 0.909 177.443 176.519 0.025 0.000 1.210 637 W CA 0.170 57.529 57.345 0.024 0.000 1.174 637 W CB -1.742 27.727 29.460 0.015 0.000 1.131 637 W HN -0.059 nan 8.180 nan 0.000 0.575 638 T N -1.891 112.545 114.554 -0.198 0.000 3.160 638 T HA -0.059 4.423 4.350 0.219 0.000 0.257 638 T C 1.418 176.249 174.700 0.217 0.000 1.147 638 T CA 0.208 62.344 62.100 0.060 0.000 1.064 638 T CB 0.168 69.037 68.868 0.002 0.000 0.949 638 T HN -0.068 nan 8.240 nan 0.000 0.526 639 Q N 1.042 120.903 119.800 0.100 0.000 2.451 639 Q HA 0.105 4.629 4.340 0.306 0.000 0.206 639 Q C 1.787 177.820 176.000 0.054 0.000 0.947 639 Q CA -0.148 55.745 55.803 0.151 0.000 0.937 639 Q CB 0.170 28.948 28.738 0.067 0.000 1.025 639 Q HN 0.363 nan 8.270 nan 0.000 0.511 640 R N -0.315 120.100 120.500 -0.143 0.000 2.091 640 R HA -0.127 4.085 4.340 -0.214 0.000 0.238 640 R C 1.625 177.634 176.300 -0.485 0.000 1.136 640 R CA 0.995 56.876 56.100 -0.366 0.000 0.959 640 R CB -0.368 29.592 30.300 -0.566 0.000 0.856 640 R HN 0.069 nan 8.270 nan 0.000 0.437 641 F N -0.349 119.404 119.950 -0.329 0.000 2.771 641 F HA 0.017 4.274 4.527 -0.449 0.000 0.299 641 F C 0.422 175.599 175.800 -1.039 0.000 1.177 641 F CA 0.107 57.688 58.000 -0.699 0.000 1.450 641 F CB -0.016 38.392 39.000 -0.987 0.000 1.114 641 F HN -0.249 nan 8.300 nan 0.000 0.587 642 F N -0.437 119.391 119.950 -0.203 0.000 2.577 642 F HA 0.328 4.471 4.527 -0.639 0.000 0.342 642 F C 0.979 176.634 175.800 -0.242 0.000 1.479 642 F CA -0.891 56.818 58.000 -0.484 0.000 1.110 642 F CB -0.070 38.444 39.000 -0.810 0.000 1.306 642 F HN -0.287 nan 8.300 nan 0.000 0.554 643 E N 0.557 120.744 120.200 -0.022 0.000 2.072 643 E HA -0.153 4.223 4.350 0.044 0.000 0.191 643 E C 1.066 177.734 176.600 0.114 0.000 0.985 643 E CA 0.562 56.984 56.400 0.037 0.000 0.801 643 E CB 0.165 29.868 29.700 0.004 0.000 0.750 643 E HN 0.008 nan 8.360 nan 0.000 0.452 644 S N -0.462 115.334 115.700 0.160 0.000 2.720 644 S HA 0.206 4.772 4.470 0.160 0.000 0.222 644 S C 1.149 176.003 174.600 0.422 0.000 0.958 644 S CA -0.132 58.211 58.200 0.238 0.000 0.943 644 S CB -0.342 62.983 63.200 0.208 0.000 0.779 644 S HN -0.037 nan 8.310 nan 0.000 0.526 645 F N 1.856 121.854 119.950 0.080 0.000 2.754 645 F HA 0.006 4.562 4.527 0.047 0.000 0.297 645 F C 1.786 177.604 175.800 0.029 0.000 1.122 645 F CA -0.297 57.738 58.000 0.057 0.000 1.400 645 F CB 0.332 39.369 39.000 0.061 0.000 1.117 645 F HN 0.048 nan 8.300 nan 0.000 0.587 646 G N 0.891 109.811 108.800 0.200 0.000 2.709 646 G HA2 -0.228 3.783 3.960 0.084 0.000 0.228 646 G HA3 -0.228 3.778 3.960 0.076 0.000 0.228 646 G C -0.740 174.211 174.900 0.085 0.000 1.215 646 G CA -0.891 44.272 45.100 0.105 0.000 1.003 646 G HN -0.284 nan 8.290 nan 0.000 0.584 647 D N 2.576 123.010 120.400 0.057 0.000 2.295 647 D HA 0.296 4.959 4.640 0.038 0.000 0.248 647 D C 0.956 177.279 176.300 0.039 0.000 1.154 647 D CA -0.511 53.512 54.000 0.039 0.000 0.857 647 D CB 0.311 41.124 40.800 0.021 0.000 1.117 647 D HN -0.074 nan 8.370 nan 0.000 0.468 648 L N 2.754 123.998 121.223 0.035 0.000 3.360 648 L HA 0.261 4.612 4.340 0.018 0.000 0.303 648 L C 0.829 177.705 176.870 0.010 0.000 1.218 648 L CA -0.279 54.576 54.840 0.025 0.000 1.059 648 L CB 0.170 42.252 42.059 0.038 0.000 1.468 648 L HN 0.060 nan 8.230 nan 0.000 0.614 649 S N 0.775 116.481 115.700 0.011 0.000 2.365 649 S HA -0.148 4.327 4.470 0.007 0.000 0.225 649 S C 0.839 175.437 174.600 -0.004 0.000 1.039 649 S CA 0.795 58.998 58.200 0.005 0.000 1.033 649 S CB -0.415 62.789 63.200 0.006 0.000 0.887 649 S HN 0.102 nan 8.310 nan 0.000 0.447 650 T N 0.521 115.070 114.554 -0.007 0.000 2.945 650 T HA 0.293 4.633 4.350 -0.016 0.000 0.286 650 T C -2.233 172.454 174.700 -0.022 0.000 1.025 650 T CA -3.026 59.066 62.100 -0.014 0.000 1.039 650 T CB 1.545 70.405 68.868 -0.013 0.000 1.068 650 T HN -0.740 nan 8.240 nan 0.000 0.497 651 P HA 0.014 4.407 4.420 -0.045 0.000 0.221 651 P C 0.565 177.843 177.300 -0.036 0.000 1.150 651 P CA 0.419 63.495 63.100 -0.041 0.000 0.800 651 P CB 0.420 32.090 31.700 -0.050 0.000 0.787 652 D N -0.254 120.129 120.400 -0.029 0.000 2.178 652 D HA -0.112 4.511 4.640 -0.029 0.000 0.201 652 D C 2.393 178.680 176.300 -0.023 0.000 0.980 652 D CA 0.806 54.791 54.000 -0.026 0.000 0.842 652 D CB -0.049 40.738 40.800 -0.021 0.000 0.948 652 D HN 0.315 nan 8.370 nan 0.000 0.472 653 A N 0.700 123.509 122.820 -0.018 0.000 1.832 653 A HA -0.159 4.153 4.320 -0.013 0.000 0.214 653 A C 1.659 179.234 177.584 -0.015 0.000 1.204 653 A CA 0.871 52.900 52.037 -0.013 0.000 0.606 653 A CB -0.422 18.575 19.000 -0.005 0.000 0.849 653 A HN -0.142 nan 8.150 nan 0.000 0.445 654 V N -0.851 119.053 119.914 -0.016 0.000 2.277 654 V HA -0.439 3.678 4.120 -0.006 0.000 0.255 654 V C 2.087 178.163 176.094 -0.029 0.000 1.074 654 V CA 1.237 63.525 62.300 -0.020 0.000 1.058 654 V CB -0.245 31.558 31.823 -0.034 0.000 0.656 654 V HN 0.062 nan 8.190 nan 0.000 0.449 655 M N -0.492 119.086 119.600 -0.036 0.000 2.394 655 M HA 0.095 4.548 4.480 -0.046 0.000 0.264 655 M C 1.950 178.228 176.300 -0.037 0.000 1.073 655 M CA 0.001 55.276 55.300 -0.042 0.000 1.111 655 M CB -0.811 31.761 32.600 -0.046 0.000 1.401 655 M HN 0.157 nan 8.290 nan 0.000 0.448 656 G N 0.421 109.203 108.800 -0.031 0.000 3.126 656 G HA2 0.087 4.028 3.960 -0.032 0.000 0.224 656 G HA3 0.087 4.032 3.960 -0.026 0.000 0.224 656 G C 0.261 175.143 174.900 -0.030 0.000 1.142 656 G CA -0.506 44.576 45.100 -0.029 0.000 0.759 656 G HN 0.204 nan 8.290 nan 0.000 0.550 657 N N 3.010 121.694 118.700 -0.028 0.000 2.452 657 N HA 0.047 4.770 4.740 -0.029 0.000 0.266 657 N C -0.977 174.500 175.510 -0.054 0.000 1.175 657 N CA -1.954 51.077 53.050 -0.031 0.000 0.945 657 N CB 2.067 40.549 38.487 -0.009 0.000 1.063 657 N HN -0.261 nan 8.380 nan 0.000 0.472 658 P HA -0.007 4.372 4.420 -0.067 0.000 0.217 658 P C 0.634 177.851 177.300 -0.138 0.000 1.151 658 P CA 0.864 63.914 63.100 -0.084 0.000 0.828 658 P CB 0.321 31.978 31.700 -0.073 0.000 0.788 659 K N -0.198 120.066 120.400 -0.227 0.000 2.097 659 K HA -0.048 4.037 4.320 -0.391 0.000 0.205 659 K C 2.108 178.422 176.600 -0.476 0.000 1.050 659 K CA 1.013 57.012 56.287 -0.480 0.000 0.938 659 K CB -0.450 31.574 32.500 -0.794 0.000 0.718 659 K HN 0.151 nan 8.250 nan 0.000 0.442 660 V N 1.193 120.989 119.914 -0.196 0.000 2.427 660 V HA -0.215 4.034 4.120 0.215 0.000 0.248 660 V C 2.117 178.221 176.094 0.016 0.000 1.051 660 V CA 0.922 63.241 62.300 0.032 0.000 1.048 660 V CB 0.133 31.981 31.823 0.042 0.000 0.666 660 V HN -0.130 nan 8.190 nan 0.000 0.456 661 K N 0.609 120.989 120.400 -0.034 0.000 2.167 661 K HA -0.201 4.105 4.320 -0.023 0.000 0.203 661 K C 2.267 178.858 176.600 -0.015 0.000 1.052 661 K CA 0.161 56.431 56.287 -0.029 0.000 0.956 661 K CB 0.161 32.635 32.500 -0.044 0.000 0.735 661 K HN 0.182 nan 8.250 nan 0.000 0.451 662 A N -0.050 122.753 122.820 -0.028 0.000 1.898 662 A HA -0.091 4.224 4.320 -0.009 0.000 0.216 662 A C 1.573 179.198 177.584 0.068 0.000 1.181 662 A CA 0.757 52.790 52.037 -0.007 0.000 0.620 662 A CB -0.452 18.517 19.000 -0.051 0.000 0.819 662 A HN 0.191 nan 8.150 nan 0.000 0.442 663 H N 0.691 119.761 119.070 0.000 0.000 2.256 663 H HA -0.110 4.518 4.556 0.121 0.000 0.299 663 H C 1.803 177.184 175.328 0.089 0.000 1.071 663 H CA 0.339 56.451 56.048 0.107 0.000 1.280 663 H CB 0.129 30.047 29.762 0.258 0.000 1.370 663 H HN -0.012 nan 8.280 nan 0.000 0.490 664 G N 1.014 109.835 108.800 0.036 0.000 2.517 664 G HA2 -0.212 3.696 3.960 -0.086 0.000 0.222 664 G HA3 -0.212 3.736 3.960 -0.020 0.000 0.222 664 G C 1.699 176.573 174.900 -0.044 0.000 1.109 664 G CA 0.234 45.308 45.100 -0.044 0.000 0.746 664 G HN 0.475 nan 8.290 nan 0.000 0.576 665 K N 1.005 121.393 120.400 -0.020 0.000 2.057 665 K HA -0.019 4.296 4.320 -0.007 0.000 0.206 665 K C 2.671 179.277 176.600 0.011 0.000 1.050 665 K CA 0.602 56.887 56.287 -0.004 0.000 0.935 665 K CB 0.148 32.649 32.500 0.001 0.000 0.715 665 K HN 0.249 nan 8.250 nan 0.000 0.439 666 K N 0.064 120.459 120.400 -0.007 0.000 2.076 666 K HA -0.164 4.185 4.320 0.049 0.000 0.204 666 K C 2.334 178.938 176.600 0.006 0.000 1.051 666 K CA 0.371 56.666 56.287 0.014 0.000 0.949 666 K CB -0.197 32.324 32.500 0.035 0.000 0.726 666 K HN -0.119 nan 8.250 nan 0.000 0.443 667 V N 1.375 121.230 119.914 -0.097 0.000 2.233 667 V HA -0.250 3.873 4.120 0.006 0.000 0.247 667 V C 2.267 178.415 176.094 0.091 0.000 1.050 667 V CA 1.447 63.723 62.300 -0.040 0.000 1.010 667 V CB -0.098 31.648 31.823 -0.129 0.000 0.637 667 V HN 0.037 nan 8.190 nan 0.000 0.444 668 L N 0.925 122.198 121.223 0.082 0.000 2.353 668 L HA -0.068 4.396 4.340 0.206 0.000 0.220 668 L C 2.086 179.156 176.870 0.334 0.000 1.133 668 L CA 1.691 56.650 54.840 0.197 0.000 0.798 668 L CB -0.586 41.546 42.059 0.122 0.000 0.922 668 L HN 0.189 nan 8.230 nan 0.000 0.445 669 G N -1.399 107.532 108.800 0.220 0.000 2.404 669 G HA2 -0.167 3.948 3.960 0.258 0.000 0.213 669 G HA3 -0.167 3.886 3.960 0.156 0.000 0.213 669 G C 1.559 176.605 174.900 0.243 0.000 1.189 669 G CA 0.442 45.675 45.100 0.221 0.000 0.796 669 G HN 0.494 nan 8.290 nan 0.000 0.532 670 A N 0.546 123.495 122.820 0.215 0.000 2.125 670 A HA -0.141 4.288 4.320 0.181 0.000 0.219 670 A C 1.403 179.179 177.584 0.320 0.000 1.156 670 A CA -0.026 52.150 52.037 0.231 0.000 0.671 670 A CB -0.181 18.951 19.000 0.220 0.000 0.794 670 A HN 0.093 nan 8.150 nan 0.000 0.459 671 F N 0.323 120.375 119.950 0.170 0.000 2.187 671 F HA -0.103 4.523 4.527 0.165 0.000 0.295 671 F C 1.432 177.282 175.800 0.082 0.000 1.091 671 F CA -0.436 57.644 58.000 0.134 0.000 1.308 671 F CB 0.296 39.353 39.000 0.096 0.000 1.030 671 F HN -0.368 nan 8.300 nan 0.000 0.487 672 S N 0.721 116.588 115.700 0.278 0.000 2.399 672 S HA -0.153 4.221 4.470 -0.159 0.000 0.231 672 S C 1.475 176.096 174.600 0.036 0.000 1.022 672 S CA 0.519 58.823 58.200 0.173 0.000 0.983 672 S CB -0.291 63.251 63.200 0.570 0.000 0.803 672 S HN 0.152 nan 8.310 nan 0.000 0.480 673 D N 1.198 121.641 120.400 0.071 0.000 2.218 673 D HA -0.012 4.667 4.640 0.065 0.000 0.204 673 D C 1.966 178.230 176.300 -0.060 0.000 0.976 673 D CA 1.113 55.125 54.000 0.020 0.000 0.853 673 D CB -0.534 40.263 40.800 -0.005 0.000 0.939 673 D HN 0.490 nan 8.370 nan 0.000 0.481 674 G N -0.250 108.466 108.800 -0.140 0.000 2.683 674 G HA2 -0.107 3.668 3.960 -0.308 0.000 0.213 674 G HA3 -0.107 3.734 3.960 -0.197 0.000 0.213 674 G C 1.378 176.161 174.900 -0.195 0.000 1.142 674 G CA -0.333 44.631 45.100 -0.227 0.000 0.793 674 G HN -0.179 nan 8.290 nan 0.000 0.534 675 L N 0.984 122.034 121.223 -0.289 0.000 2.362 675 L HA -0.028 4.081 4.340 -0.385 0.000 0.219 675 L C 2.624 179.380 176.870 -0.192 0.000 1.134 675 L CA 0.047 54.678 54.840 -0.348 0.000 0.807 675 L CB -0.063 41.672 42.059 -0.540 0.000 0.927 675 L HN -0.029 nan 8.230 nan 0.000 0.447 676 A N -1.846 120.924 122.820 -0.083 0.000 2.021 676 A HA -0.117 4.110 4.320 -0.155 0.000 0.216 676 A C 0.812 178.214 177.584 -0.304 0.000 1.163 676 A CA 0.409 52.362 52.037 -0.140 0.000 0.676 676 A CB -0.372 18.580 19.000 -0.081 0.000 0.818 676 A HN 0.325 nan 8.150 nan 0.000 0.453 677 H N 0.611 119.576 119.070 -0.174 0.000 2.351 677 H HA 0.304 4.779 4.556 -0.135 0.000 0.232 677 H C 1.028 176.253 175.328 -0.171 0.000 1.452 677 H CA -0.881 55.066 56.048 -0.169 0.000 1.236 677 H CB -0.221 29.422 29.762 -0.198 0.000 1.579 677 H HN -0.099 nan 8.280 nan 0.000 0.535 678 L N 0.465 121.636 121.223 -0.088 0.000 2.056 678 L HA -0.210 4.070 4.340 -0.099 0.000 0.207 678 L C 1.452 178.283 176.870 -0.065 0.000 1.078 678 L CA 0.536 55.319 54.840 -0.096 0.000 0.749 678 L CB 0.325 42.308 42.059 -0.127 0.000 0.901 678 L HN -0.060 nan 8.230 nan 0.000 0.433 679 D N -1.097 119.267 120.400 -0.060 0.000 2.354 679 D HA -0.173 4.449 4.640 -0.030 0.000 0.216 679 D C 0.829 177.109 176.300 -0.034 0.000 0.970 679 D CA 0.570 54.547 54.000 -0.039 0.000 0.905 679 D CB 0.145 40.922 40.800 -0.038 0.000 0.903 679 D HN 0.143 nan 8.370 nan 0.000 0.508 680 N N -0.641 118.036 118.700 -0.037 0.000 2.687 680 N HA 0.094 4.801 4.740 -0.053 0.000 0.275 680 N C 0.381 175.839 175.510 -0.085 0.000 1.789 680 N CA -0.105 52.914 53.050 -0.052 0.000 0.806 680 N CB 0.413 38.876 38.487 -0.041 0.000 1.256 680 N HN -0.392 nan 8.380 nan 0.000 0.500 681 L N 1.074 122.259 121.223 -0.064 0.000 2.156 681 L HA 0.091 4.359 4.340 -0.120 0.000 0.208 681 L C 1.181 178.056 176.870 0.007 0.000 1.095 681 L CA 0.494 55.316 54.840 -0.028 0.000 0.770 681 L CB 0.020 42.114 42.059 0.060 0.000 0.914 681 L HN -0.015 nan 8.230 nan 0.000 0.439 682 K N 0.451 120.815 120.400 -0.060 0.000 2.025 682 K HA -0.172 4.119 4.320 -0.049 0.000 0.207 682 K C 2.413 178.966 176.600 -0.078 0.000 1.049 682 K CA 0.053 56.272 56.287 -0.114 0.000 0.933 682 K CB -0.191 32.117 32.500 -0.319 0.000 0.714 682 K HN 0.133 nan 8.250 nan 0.000 0.438 683 G N -0.204 108.535 108.800 -0.103 0.000 2.572 683 G HA2 -0.036 3.892 3.960 -0.052 0.000 0.216 683 G HA3 -0.036 3.871 3.960 -0.087 0.000 0.216 683 G C 1.206 176.014 174.900 -0.153 0.000 1.133 683 G CA 0.187 45.232 45.100 -0.092 0.000 0.791 683 G HN 0.234 nan 8.290 nan 0.000 0.538 684 T N -0.180 114.213 114.554 -0.268 0.000 2.985 684 T HA 0.077 4.174 4.350 -0.422 0.000 0.266 684 T C 0.610 174.955 174.700 -0.592 0.000 1.076 684 T CA 0.709 62.499 62.100 -0.516 0.000 1.135 684 T CB 0.118 68.539 68.868 -0.746 0.000 0.890 684 T HN 0.172 nan 8.240 nan 0.000 0.480 685 F N 1.289 121.177 119.950 -0.102 0.000 2.708 685 F HA 0.243 4.721 4.527 -0.081 0.000 0.300 685 F C 1.500 177.276 175.800 -0.039 0.000 1.118 685 F CA -0.864 57.086 58.000 -0.084 0.000 1.307 685 F CB -0.062 38.868 39.000 -0.117 0.000 0.986 685 F HN -0.456 nan 8.300 nan 0.000 0.522 686 A N 0.984 123.858 122.820 0.091 0.000 1.908 686 A HA -0.160 4.245 4.320 0.141 0.000 0.218 686 A C 1.779 179.416 177.584 0.088 0.000 1.181 686 A CA 1.469 53.564 52.037 0.096 0.000 0.627 686 A CB -0.502 18.531 19.000 0.055 0.000 0.818 686 A HN 0.245 nan 8.150 nan 0.000 0.445 687 T N -0.447 114.147 114.554 0.068 0.000 2.857 687 T HA -0.184 4.198 4.350 0.052 0.000 0.266 687 T C 1.705 176.463 174.700 0.096 0.000 1.048 687 T CA 0.443 62.581 62.100 0.064 0.000 1.139 687 T CB -0.046 68.847 68.868 0.041 0.000 0.874 687 T HN -0.096 nan 8.240 nan 0.000 0.455 688 L N 0.658 121.964 121.223 0.139 0.000 2.109 688 L HA -0.105 4.358 4.340 0.205 0.000 0.207 688 L C 2.738 179.717 176.870 0.182 0.000 1.086 688 L CA 0.425 55.378 54.840 0.189 0.000 0.760 688 L CB -0.473 41.709 42.059 0.204 0.000 0.910 688 L HN 0.159 nan 8.230 nan 0.000 0.437 689 S N 0.860 116.621 115.700 0.102 0.000 2.359 689 S HA -0.242 4.266 4.470 0.063 0.000 0.222 689 S C 1.913 176.529 174.600 0.026 0.000 1.038 689 S CA 1.225 59.474 58.200 0.081 0.000 1.051 689 S CB -0.142 63.130 63.200 0.119 0.000 0.944 689 S HN 0.110 nan 8.310 nan 0.000 0.433 690 E N -0.178 120.033 120.200 0.019 0.000 2.049 690 E HA -0.211 4.087 4.350 -0.086 0.000 0.198 690 E C 2.555 179.124 176.600 -0.052 0.000 1.007 690 E CA 0.355 56.736 56.400 -0.031 0.000 0.809 690 E CB -0.212 29.500 29.700 0.019 0.000 0.749 690 E HN 0.435 nan 8.360 nan 0.000 0.450 691 L N 0.472 121.708 121.223 0.021 0.000 1.990 691 L HA -0.255 4.058 4.340 -0.045 0.000 0.213 691 L C 2.151 178.988 176.870 -0.054 0.000 1.072 691 L CA 2.126 56.963 54.840 -0.004 0.000 0.755 691 L CB -0.404 41.686 42.059 0.051 0.000 0.889 691 L HN 0.177 nan 8.230 nan 0.000 0.432 692 H N -2.010 117.037 119.070 -0.038 0.000 2.387 692 H HA -0.189 4.369 4.556 0.003 0.000 0.299 692 H C 2.341 177.606 175.328 -0.105 0.000 1.090 692 H CA 1.758 57.818 56.048 0.020 0.000 1.332 692 H CB -0.598 29.326 29.762 0.270 0.000 1.386 692 H HN 0.596 nan 8.280 nan 0.000 0.516 693 C N 1.183 120.323 119.300 -0.267 0.000 2.587 693 C HA -0.136 4.049 4.460 -0.458 0.000 0.282 693 C C 2.332 177.085 174.990 -0.394 0.000 1.277 693 C CA 0.260 58.917 59.018 -0.602 0.000 1.702 693 C CB -0.708 26.282 27.740 -1.252 0.000 2.113 693 C HN 0.341 nan 8.230 nan 0.000 0.490 694 D N 1.424 121.623 120.400 -0.335 0.000 2.075 694 D HA -0.144 4.379 4.640 -0.195 0.000 0.196 694 D C 2.064 178.109 176.300 -0.424 0.000 0.985 694 D CA 1.757 55.605 54.000 -0.253 0.000 0.834 694 D CB -0.330 40.412 40.800 -0.097 0.000 0.987 694 D HN 0.486 nan 8.370 nan 0.000 0.452 695 K N -0.039 120.155 120.400 -0.342 0.000 2.211 695 K HA 0.143 4.286 4.320 -0.295 0.000 0.201 695 K C 2.249 178.591 176.600 -0.430 0.000 1.052 695 K CA 0.191 56.282 56.287 -0.327 0.000 0.973 695 K CB 0.287 32.699 32.500 -0.147 0.000 0.766 695 K HN 0.059 nan 8.250 nan 0.000 0.466 696 L N -0.493 120.495 121.223 -0.392 0.000 2.307 696 L HA 0.043 4.282 4.340 -0.170 0.000 0.211 696 L C -0.182 176.611 176.870 -0.128 0.000 1.099 696 L CA 0.039 54.726 54.840 -0.255 0.000 0.816 696 L CB 0.150 42.040 42.059 -0.282 0.000 0.952 696 L HN -0.295 nan 8.230 nan 0.000 0.455 697 H N -0.292 118.787 119.070 0.015 0.000 2.770 697 H HA -0.174 4.427 4.556 0.075 0.000 0.309 697 H C -0.200 175.211 175.328 0.139 0.000 1.206 697 H CA -0.253 55.842 56.048 0.079 0.000 1.147 697 H CB -1.647 28.160 29.762 0.076 0.000 1.422 697 H HN -0.056 nan 8.280 nan 0.000 0.420 698 V N 2.170 122.166 119.914 0.137 0.000 2.334 698 V HA 0.092 4.156 4.120 -0.093 0.000 0.267 698 V C 0.006 176.078 176.094 -0.037 0.000 1.040 698 V CA -1.195 61.050 62.300 -0.092 0.000 0.866 698 V CB 0.177 31.776 31.823 -0.373 0.000 1.019 698 V HN -0.216 nan 8.190 nan 0.000 0.468 699 D N 9.080 129.489 120.400 0.014 0.000 2.662 699 D HA -0.087 4.525 4.640 -0.047 0.000 0.233 699 D C -1.071 175.000 176.300 -0.382 0.000 1.129 699 D CA -0.711 53.237 54.000 -0.086 0.000 0.851 699 D CB 0.996 41.809 40.800 0.022 0.000 1.152 699 D HN -0.050 nan 8.370 nan 0.000 0.507 700 P HA -0.227 3.683 4.420 -0.848 0.000 0.217 700 P C 0.497 177.518 177.300 -0.464 0.000 1.148 700 P CA 0.949 63.694 63.100 -0.592 0.000 0.828 700 P CB 0.531 31.936 31.700 -0.491 0.000 0.783 701 E N -0.152 119.880 120.200 -0.279 0.000 2.187 701 E HA -0.167 4.123 4.350 -0.101 0.000 0.199 701 E C 1.447 177.933 176.600 -0.190 0.000 1.004 701 E CA 0.905 57.211 56.400 -0.156 0.000 0.813 701 E CB -0.737 28.920 29.700 -0.072 0.000 0.736 701 E HN 0.382 nan 8.360 nan 0.000 0.468 702 N N -0.497 118.001 118.700 -0.337 0.000 2.573 702 N HA -0.115 4.537 4.740 -0.147 0.000 0.187 702 N C 0.721 176.069 175.510 -0.270 0.000 1.107 702 N CA 0.702 53.574 53.050 -0.297 0.000 0.918 702 N CB -0.140 38.156 38.487 -0.317 0.000 0.966 702 N HN 0.264 nan 8.380 nan 0.000 0.448 703 F N 1.576 121.482 119.950 -0.074 0.000 2.569 703 F HA 0.237 4.716 4.527 -0.079 0.000 0.295 703 F C 2.170 177.933 175.800 -0.063 0.000 1.115 703 F CA -0.596 57.354 58.000 -0.083 0.000 1.450 703 F CB -0.145 38.786 39.000 -0.116 0.000 1.107 703 F HN -0.384 nan 8.300 nan 0.000 0.563 704 R N 0.297 120.838 120.500 0.069 0.000 2.119 704 R HA 0.024 4.401 4.340 0.062 0.000 0.222 704 R C 1.917 178.204 176.300 -0.021 0.000 1.088 704 R CA 0.591 56.709 56.100 0.030 0.000 0.984 704 R CB -0.122 30.183 30.300 0.008 0.000 0.884 704 R HN 0.337 nan 8.270 nan 0.000 0.447 705 L N 0.202 121.376 121.223 -0.082 0.000 2.068 705 L HA -0.093 4.120 4.340 -0.211 0.000 0.204 705 L C 2.102 178.927 176.870 -0.075 0.000 1.076 705 L CA 0.492 55.224 54.840 -0.179 0.000 0.753 705 L CB -0.427 41.423 42.059 -0.348 0.000 0.910 705 L HN -0.283 nan 8.230 nan 0.000 0.439 706 L N 1.504 122.712 121.223 -0.025 0.000 2.042 706 L HA -0.151 4.194 4.340 0.007 0.000 0.210 706 L C 2.113 178.980 176.870 -0.005 0.000 1.076 706 L CA 0.631 55.473 54.840 0.003 0.000 0.749 706 L CB -0.396 41.680 42.059 0.030 0.000 0.893 706 L HN 0.050 nan 8.230 nan 0.000 0.432 707 G N -0.155 108.654 108.800 0.016 0.000 2.450 707 G HA2 -0.289 3.665 3.960 -0.011 0.000 0.220 707 G HA3 -0.289 3.709 3.960 0.064 0.000 0.220 707 G C 1.104 176.036 174.900 0.052 0.000 1.130 707 G CA 0.229 45.347 45.100 0.030 0.000 0.760 707 G HN 0.176 nan 8.290 nan 0.000 0.557 708 N N -0.167 118.562 118.700 0.048 0.000 2.395 708 N HA 0.103 4.900 4.740 0.095 0.000 0.175 708 N C 1.553 177.106 175.510 0.073 0.000 1.029 708 N CA 0.035 53.128 53.050 0.073 0.000 0.897 708 N CB 0.091 38.618 38.487 0.067 0.000 0.991 708 N HN 0.522 nan 8.380 nan 0.000 0.441 709 V N 0.509 120.458 119.914 0.059 0.000 2.809 709 V HA -0.153 4.004 4.120 0.062 0.000 0.256 709 V C 1.881 177.970 176.094 -0.007 0.000 1.080 709 V CA 0.377 62.706 62.300 0.047 0.000 1.102 709 V CB 0.186 32.047 31.823 0.063 0.000 0.705 709 V HN -0.278 nan 8.190 nan 0.000 0.475 710 L N 0.243 121.454 121.223 -0.020 0.000 2.313 710 L HA -0.032 4.261 4.340 -0.079 0.000 0.214 710 L C 1.322 178.158 176.870 -0.057 0.000 1.119 710 L CA 1.319 56.123 54.840 -0.059 0.000 0.809 710 L CB -0.338 41.657 42.059 -0.106 0.000 0.933 710 L HN 0.042 nan 8.230 nan 0.000 0.449 711 V N -0.965 118.952 119.914 0.005 0.000 2.788 711 V HA -0.170 3.917 4.120 -0.054 0.000 0.251 711 V C 2.187 178.248 176.094 -0.054 0.000 1.068 711 V CA 1.319 63.638 62.300 0.031 0.000 1.090 711 V CB -0.140 31.817 31.823 0.223 0.000 0.710 711 V HN 0.305 nan 8.190 nan 0.000 0.467 712 C N -0.633 118.657 119.300 -0.015 0.000 2.467 712 C HA 0.005 4.480 4.460 0.025 0.000 0.279 712 C C 2.322 177.271 174.990 -0.068 0.000 1.347 712 C CA 0.072 59.080 59.018 -0.016 0.000 1.748 712 C CB -0.388 27.354 27.740 0.002 0.000 1.977 712 C HN 0.298 nan 8.230 nan 0.000 0.501 713 V N 1.574 121.428 119.914 -0.099 0.000 2.453 713 V HA -0.178 3.912 4.120 -0.050 0.000 0.247 713 V C 2.169 178.176 176.094 -0.144 0.000 1.048 713 V CA 1.605 63.847 62.300 -0.097 0.000 1.049 713 V CB -0.316 31.439 31.823 -0.115 0.000 0.672 713 V HN 0.405 nan 8.190 nan 0.000 0.457 714 L N 0.388 121.444 121.223 -0.279 0.000 2.109 714 L HA -0.091 4.116 4.340 -0.221 0.000 0.207 714 L C 2.549 179.104 176.870 -0.525 0.000 1.086 714 L CA 1.110 55.704 54.840 -0.408 0.000 0.760 714 L CB -0.496 41.158 42.059 -0.675 0.000 0.910 714 L HN 0.156 nan 8.230 nan 0.000 0.437 715 A N -1.388 121.069 122.820 -0.605 0.000 2.016 715 A HA -0.196 3.967 4.320 -0.262 0.000 0.217 715 A C 2.231 179.813 177.584 -0.003 0.000 1.162 715 A CA 0.734 52.616 52.037 -0.257 0.000 0.662 715 A CB -0.380 18.646 19.000 0.044 0.000 0.812 715 A HN 0.209 nan 8.150 nan 0.000 0.450 716 H N -2.226 116.776 119.070 -0.112 0.000 2.403 716 H HA -0.108 4.426 4.556 -0.037 0.000 0.298 716 H C 2.063 177.347 175.328 -0.073 0.000 1.059 716 H CA 1.047 57.055 56.048 -0.067 0.000 1.363 716 H CB 0.196 29.917 29.762 -0.069 0.000 1.410 716 H HN 0.354 nan 8.280 nan 0.000 0.528 717 H N -0.404 118.489 119.070 -0.294 0.000 2.372 717 H HA -0.008 4.256 4.556 -0.487 0.000 0.301 717 H C 1.452 176.481 175.328 -0.498 0.000 1.065 717 H CA 1.671 57.423 56.048 -0.493 0.000 1.364 717 H CB -0.246 29.127 29.762 -0.649 0.000 1.406 717 H HN 0.240 nan 8.280 nan 0.000 0.521 718 F N -0.342 119.509 119.950 -0.164 0.000 2.746 718 F HA -0.026 4.353 4.527 -0.247 0.000 0.297 718 F C 1.821 177.581 175.800 -0.067 0.000 1.113 718 F CA -0.353 57.560 58.000 -0.144 0.000 1.367 718 F CB 0.579 39.559 39.000 -0.033 0.000 1.111 718 F HN 0.046 nan 8.300 nan 0.000 0.590 719 G N 2.237 111.097 108.800 0.101 0.000 2.591 719 G HA2 -0.440 3.566 3.960 0.076 0.000 0.298 719 G HA3 -0.440 3.547 3.960 0.043 0.000 0.298 719 G C 1.444 176.443 174.900 0.164 0.000 1.195 719 G CA -0.203 44.953 45.100 0.094 0.000 0.989 719 G HN 0.043 nan 8.290 nan 0.000 0.551 720 K N 1.972 122.440 120.400 0.113 0.000 2.113 720 K HA -0.276 4.106 4.320 0.103 0.000 0.208 720 K C 1.914 178.589 176.600 0.125 0.000 1.047 720 K CA 0.961 57.310 56.287 0.104 0.000 0.928 720 K CB -0.340 32.198 32.500 0.063 0.000 0.716 720 K HN 0.228 nan 8.250 nan 0.000 0.446 721 E N -0.031 120.251 120.200 0.137 0.000 2.171 721 E HA -0.178 4.211 4.350 0.064 0.000 0.197 721 E C 0.935 177.633 176.600 0.163 0.000 0.997 721 E CA 0.374 56.840 56.400 0.111 0.000 0.810 721 E CB -0.012 29.733 29.700 0.075 0.000 0.738 721 E HN 0.163 nan 8.360 nan 0.000 0.467 722 F N 2.999 122.987 119.950 0.064 0.000 2.661 722 F HA 0.096 4.657 4.527 0.057 0.000 0.356 722 F C -0.191 175.650 175.800 0.068 0.000 1.244 722 F CA -0.798 57.247 58.000 0.076 0.000 1.290 722 F CB -0.202 38.872 39.000 0.122 0.000 1.677 722 F HN -0.469 nan 8.300 nan 0.000 0.649 723 T N 3.189 117.711 114.554 -0.054 0.000 2.828 723 T HA 0.305 4.645 4.350 -0.017 0.000 0.290 723 T C -1.161 173.433 174.700 -0.177 0.000 1.019 723 T CA -1.531 60.526 62.100 -0.071 0.000 1.031 723 T CB 0.493 69.340 68.868 -0.035 0.000 1.001 723 T HN -0.201 nan 8.240 nan 0.000 0.531 724 P HA -0.014 4.326 4.420 -0.133 0.000 0.216 724 P C -1.525 175.700 177.300 -0.124 0.000 1.157 724 P CA 1.573 64.606 63.100 -0.111 0.000 0.880 724 P CB -0.854 30.818 31.700 -0.047 0.000 0.791 725 P HA -0.207 4.178 4.420 -0.058 0.000 0.215 725 P C 1.492 178.734 177.300 -0.097 0.000 1.153 725 P CA 1.307 64.363 63.100 -0.074 0.000 0.853 725 P CB -0.498 31.171 31.700 -0.051 0.000 0.788 726 V N -0.588 119.247 119.914 -0.132 0.000 2.255 726 V HA -0.332 3.770 4.120 -0.030 0.000 0.247 726 V C 2.005 178.007 176.094 -0.153 0.000 1.051 726 V CA 1.547 63.780 62.300 -0.112 0.000 1.018 726 V CB -0.626 31.139 31.823 -0.097 0.000 0.641 726 V HN -0.201 nan 8.190 nan 0.000 0.445 727 Q N 0.453 119.925 119.800 -0.545 0.000 2.112 727 Q HA -0.163 3.891 4.340 -0.476 0.000 0.206 727 Q C 2.108 178.096 176.000 -0.019 0.000 0.987 727 Q CA 0.672 56.197 55.803 -0.463 0.000 0.858 727 Q CB 0.160 28.593 28.738 -0.509 0.000 0.905 727 Q HN 0.198 nan 8.270 nan 0.000 0.420 728 A N 0.888 123.675 122.820 -0.054 0.000 1.883 728 A HA -0.170 4.162 4.320 0.021 0.000 0.217 728 A C 2.323 179.913 177.584 0.010 0.000 1.186 728 A CA 1.957 53.991 52.037 -0.004 0.000 0.624 728 A CB -1.109 17.876 19.000 -0.025 0.000 0.822 728 A HN 0.596 nan 8.150 nan 0.000 0.444 729 A N -2.185 120.620 122.820 -0.026 0.000 2.019 729 A HA -0.339 3.928 4.320 -0.089 0.000 0.219 729 A C 1.225 178.735 177.584 -0.123 0.000 1.164 729 A CA 0.182 52.160 52.037 -0.097 0.000 0.644 729 A CB -0.550 18.354 19.000 -0.160 0.000 0.805 729 A HN 0.466 nan 8.150 nan 0.000 0.449 730 Y N -0.365 119.976 120.300 0.067 0.000 2.475 730 Y HA -0.050 4.585 4.550 0.142 0.000 0.289 730 Y C 2.585 178.568 175.900 0.137 0.000 1.121 730 Y CA 1.213 59.403 58.100 0.150 0.000 1.257 730 Y CB 0.140 38.776 38.460 0.293 0.000 1.026 730 Y HN 0.309 nan 8.280 nan 0.000 0.555 731 Q N -0.349 119.585 119.800 0.223 0.000 2.297 731 Q HA -0.075 4.384 4.340 0.198 0.000 0.204 731 Q C 1.163 177.230 176.000 0.111 0.000 0.962 731 Q CA 0.396 56.298 55.803 0.165 0.000 0.879 731 Q CB 0.042 28.852 28.738 0.120 0.000 0.947 731 Q HN 0.371 nan 8.270 nan 0.000 0.462 732 K N 0.183 120.625 120.400 0.070 0.000 2.021 732 K HA -0.000 4.343 4.320 0.039 0.000 0.205 732 K C 1.741 178.357 176.600 0.028 0.000 1.047 732 K CA 0.041 56.347 56.287 0.031 0.000 0.943 732 K CB 0.101 32.595 32.500 -0.010 0.000 0.725 732 K HN -0.076 nan 8.250 nan 0.000 0.439 733 V N 0.783 120.701 119.914 0.007 0.000 2.252 733 V HA -0.338 3.751 4.120 -0.052 0.000 0.249 733 V C 2.297 178.447 176.094 0.093 0.000 1.056 733 V CA 1.208 63.507 62.300 -0.002 0.000 1.022 733 V CB -0.107 31.681 31.823 -0.059 0.000 0.641 733 V HN -0.007 nan 8.190 nan 0.000 0.445 734 V N -0.016 120.019 119.914 0.202 0.000 2.231 734 V HA -0.275 4.046 4.120 0.336 0.000 0.248 734 V C 2.468 178.639 176.094 0.127 0.000 1.054 734 V CA 1.357 63.794 62.300 0.227 0.000 1.015 734 V CB -0.310 31.644 31.823 0.218 0.000 0.638 734 V HN -0.167 nan 8.190 nan 0.000 0.444 735 A N 2.666 125.545 122.820 0.098 0.000 1.948 735 A HA -0.258 4.103 4.320 0.068 0.000 0.220 735 A C 2.031 179.643 177.584 0.046 0.000 1.177 735 A CA 1.141 53.218 52.037 0.067 0.000 0.636 735 A CB -0.722 18.314 19.000 0.060 0.000 0.815 735 A HN 0.348 nan 8.150 nan 0.000 0.449 736 G N -0.362 108.461 108.800 0.038 0.000 2.464 736 G HA2 -0.189 3.782 3.960 0.020 0.000 0.214 736 G HA3 -0.189 3.776 3.960 0.009 0.000 0.214 736 G C 1.278 176.179 174.900 0.001 0.000 1.218 736 G CA -0.466 44.645 45.100 0.018 0.000 0.794 736 G HN -0.222 nan 8.290 nan 0.000 0.542 737 V N 1.800 121.709 119.914 -0.008 0.000 2.527 737 V HA -0.314 3.768 4.120 -0.063 0.000 0.255 737 V C 2.502 178.481 176.094 -0.191 0.000 1.081 737 V CA -0.083 62.163 62.300 -0.091 0.000 1.092 737 V CB 0.003 31.784 31.823 -0.069 0.000 0.673 737 V HN 0.139 nan 8.190 nan 0.000 0.470 738 A N 1.301 124.078 122.820 -0.072 0.000 1.873 738 A HA -0.221 4.008 4.320 -0.152 0.000 0.215 738 A C 1.372 178.926 177.584 -0.051 0.000 1.186 738 A CA 1.382 53.386 52.037 -0.056 0.000 0.616 738 A CB -0.135 18.904 19.000 0.065 0.000 0.823 738 A HN 0.077 nan 8.150 nan 0.000 0.442 739 N N -0.191 118.509 118.700 -0.001 0.000 2.120 739 N HA -0.137 4.640 4.740 0.061 0.000 0.188 739 N C 1.836 177.378 175.510 0.054 0.000 1.024 739 N CA 0.269 53.344 53.050 0.042 0.000 0.852 739 N CB -0.054 38.465 38.487 0.054 0.000 1.003 739 N HN 0.292 nan 8.380 nan 0.000 0.424 740 A N 0.345 123.166 122.820 0.003 0.000 1.948 740 A HA -0.219 4.138 4.320 0.062 0.000 0.220 740 A C 1.260 178.845 177.584 0.002 0.000 1.177 740 A CA 1.232 53.291 52.037 0.037 0.000 0.636 740 A CB -0.127 18.942 19.000 0.114 0.000 0.815 740 A HN -0.087 nan 8.150 nan 0.000 0.449 741 L N -0.866 120.210 121.223 -0.246 0.000 2.131 741 L HA -0.068 4.118 4.340 -0.257 0.000 0.206 741 L C 3.133 180.001 176.870 -0.003 0.000 1.087 741 L CA -0.267 54.338 54.840 -0.391 0.000 0.767 741 L CB -0.502 40.832 42.059 -1.208 0.000 0.917 741 L HN -0.024 nan 8.230 nan 0.000 0.441 742 A N -1.735 121.135 122.820 0.083 0.000 2.208 742 A HA -0.172 4.348 4.320 0.334 0.000 0.209 742 A C 1.927 179.693 177.584 0.303 0.000 1.161 742 A CA 0.229 52.394 52.037 0.214 0.000 0.782 742 A CB -0.794 18.225 19.000 0.033 0.000 0.816 742 A HN 0.332 nan 8.150 nan 0.000 0.477 743 H N -0.279 118.886 119.070 0.158 0.000 2.387 743 H HA -0.140 4.484 4.556 0.114 0.000 0.299 743 H C 0.152 175.580 175.328 0.167 0.000 1.099 743 H CA 0.775 56.903 56.048 0.134 0.000 1.315 743 H CB 0.338 30.151 29.762 0.086 0.000 1.380 743 H HN -0.057 nan 8.280 nan 0.000 0.513 744 K N 0.870 121.335 120.400 0.108 0.000 2.969 744 K HA 0.107 4.378 4.320 -0.082 0.000 0.222 744 K C -0.247 176.382 176.600 0.048 0.000 1.172 744 K CA -0.273 56.035 56.287 0.036 0.000 1.192 744 K CB -0.859 31.693 32.500 0.088 0.000 1.111 744 K HN 0.134 nan 8.250 nan 0.000 0.457 745 Y N 0.950 121.241 120.300 -0.016 0.000 2.327 745 Y HA -0.017 4.456 4.550 -0.128 0.000 0.336 745 Y C 0.418 176.296 175.900 -0.036 0.000 1.035 745 Y CA -0.611 57.455 58.100 -0.056 0.000 1.165 745 Y CB 0.631 39.081 38.460 -0.018 0.000 1.181 745 Y HN -0.393 nan 8.280 nan 0.000 0.494 746 H N 0.000 119.116 119.070 0.076 0.000 2.539 746 H HA 0.000 4.599 4.556 0.071 0.000 0.296 746 H CA 0.000 56.083 56.048 0.059 0.000 1.023 746 H CB 0.000 29.769 29.762 0.012 0.000 1.292 746 H HN 0.000 nan 8.280 nan 0.000 0.496