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 1rr9_1_F DATA FIRST_RESID 593 DATA SEQUENCE NRVGQVTGLA WTEVGGDLLT IETAcVPGKG KLTYTGSLGE VMQESIQAAL DATA SEQUENCE TVVRARAEKL GINPDFYEKR DIHVHVPEGA TPKDGPAAGI AMCTALVScL DATA SEQUENCE TGNPVRADVA MTGEITLRGQ VLPIGGLKEK LLAAHRGGIK TVLIPFENKR DATA SEQUENCE DLEEIPDNVI ADLDIHPVKR IEEVLTLALQ NE 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 593 N HA 0.000 nan 4.740 nan 0.000 0.220 593 N C 0.000 175.514 175.510 0.006 0.000 1.280 593 N CA 0.000 53.053 53.050 0.004 0.000 0.885 593 N CB 0.000 38.489 38.487 0.003 0.000 1.341 594 R N 1.766 122.273 120.500 0.011 0.000 4.680 594 R HA 0.196 4.537 4.340 0.000 0.000 0.222 594 R C -0.416 175.896 176.300 0.019 0.000 1.803 594 R CA 0.060 56.169 56.100 0.016 0.000 1.560 594 R CB -0.401 29.913 30.300 0.024 0.000 1.412 594 R HN 0.172 nan 8.270 nan 0.000 0.815 595 V N -1.574 118.347 119.914 0.012 0.000 2.697 595 V HA 0.612 4.732 4.120 0.000 0.000 0.296 595 V C -0.283 175.816 176.094 0.008 0.000 1.140 595 V CA -0.672 61.636 62.300 0.013 0.000 0.921 595 V CB 1.730 33.557 31.823 0.006 0.000 1.036 595 V HN 0.417 nan 8.190 nan 0.000 0.438 596 G N 5.106 113.913 108.800 0.011 0.000 2.562 596 G HA2 0.646 4.606 3.960 0.000 0.000 0.275 596 G HA3 0.646 4.606 3.960 0.000 0.000 0.275 596 G C -0.638 174.267 174.900 0.010 0.000 1.196 596 G CA -0.035 45.069 45.100 0.007 0.000 0.908 596 G HN 1.573 nan 8.290 nan 0.000 0.524 597 Q N -1.786 118.018 119.800 0.007 0.000 2.327 597 Q HA 0.529 4.869 4.340 0.000 0.000 0.265 597 Q C -2.018 173.986 176.000 0.006 0.000 0.993 597 Q CA -1.030 54.777 55.803 0.008 0.000 0.885 597 Q CB 2.178 30.920 28.738 0.007 0.000 1.379 597 Q HN 1.015 nan 8.270 nan 0.000 0.408 598 V N 0.982 120.900 119.914 0.006 0.000 2.888 598 V HA 0.612 4.732 4.120 0.000 0.000 0.309 598 V C -1.040 175.057 176.094 0.005 0.000 1.114 598 V CA -0.147 62.156 62.300 0.006 0.000 0.940 598 V CB 2.461 34.289 31.823 0.008 0.000 1.021 598 V HN 0.917 nan 8.190 nan 0.000 0.426 599 T N 5.609 120.166 114.554 0.005 0.000 2.779 599 T HA 0.637 4.987 4.350 0.000 0.000 0.296 599 T C 0.314 175.018 174.700 0.007 0.000 0.938 599 T CA 0.601 62.703 62.100 0.003 0.000 1.119 599 T CB 0.691 69.561 68.868 0.003 0.000 0.891 599 T HN 1.256 nan 8.240 nan 0.000 0.526 600 G N 2.046 110.849 108.800 0.004 0.000 2.537 600 G HA2 0.691 4.651 3.960 0.000 0.000 0.308 600 G HA3 0.691 4.651 3.960 0.000 0.000 0.308 600 G C -1.205 173.701 174.900 0.009 0.000 1.237 600 G CA -0.920 44.185 45.100 0.009 0.000 0.968 600 G HN 0.685 nan 8.290 nan 0.000 0.481 601 L N 1.037 122.271 121.223 0.018 0.000 2.318 601 L HA 0.703 5.044 4.340 0.000 0.000 0.277 601 L C 0.199 177.091 176.870 0.037 0.000 1.008 601 L CA -0.645 54.208 54.840 0.022 0.000 0.846 601 L CB 1.262 43.337 42.059 0.025 0.000 1.220 601 L HN 0.687 nan 8.230 nan 0.000 0.423 602 A N 2.227 125.071 122.820 0.039 0.000 2.569 602 A HA 0.599 4.920 4.320 0.000 0.000 0.290 602 A C -1.983 175.668 177.584 0.111 0.000 1.136 602 A CA -0.577 51.509 52.037 0.082 0.000 0.710 602 A CB 1.189 20.230 19.000 0.068 0.000 1.303 602 A HN 0.677 nan 8.150 nan 0.000 0.413 603 W N 1.949 123.242 121.300 -0.012 0.000 2.253 603 W HA 0.476 5.137 4.660 0.000 0.000 0.322 603 W C 0.362 176.874 176.519 -0.011 0.000 1.342 603 W CA 1.326 58.664 57.345 -0.010 0.000 1.218 603 W CB 0.838 30.293 29.460 -0.009 0.000 1.205 603 W HN 0.863 nan 8.180 nan 0.000 0.551 604 T N 1.531 115.529 114.554 -0.927 0.000 2.907 604 T HA 0.212 4.562 4.350 0.000 0.000 0.292 604 T C 0.558 174.401 174.700 -1.428 0.000 1.043 604 T CA -0.783 60.776 62.100 -0.901 0.000 1.003 604 T CB 1.797 70.402 68.868 -0.438 0.000 1.084 604 T HN 0.658 nan 8.240 nan 0.000 0.483 605 E N 0.427 120.030 120.200 -0.995 0.000 2.331 605 E HA -0.098 4.253 4.350 0.000 0.000 0.199 605 E C 1.035 177.396 176.600 -0.398 0.000 1.008 605 E CA 1.080 57.086 56.400 -0.657 0.000 0.843 605 E CB -0.090 29.462 29.700 -0.245 0.000 0.761 605 E HN 0.616 nan 8.360 nan 0.000 0.507 606 V N -1.803 117.882 119.914 -0.382 0.000 2.812 606 V HA 0.550 4.670 4.120 0.000 0.000 0.344 606 V C 0.135 176.083 176.094 -0.244 0.000 1.244 606 V CA -0.211 61.953 62.300 -0.228 0.000 1.447 606 V CB -0.114 31.614 31.823 -0.157 0.000 1.534 606 V HN 0.166 nan 8.190 nan 0.000 0.590 607 G N 0.688 109.303 108.800 -0.308 0.000 3.138 607 G HA2 0.096 4.057 3.960 0.000 0.000 0.685 607 G HA3 0.096 4.057 3.960 0.000 0.000 0.685 607 G C 0.312 175.038 174.900 -0.290 0.000 0.995 607 G CA -0.389 44.578 45.100 -0.221 0.000 0.849 607 G HN 1.779 nan 8.290 nan 0.000 0.537 608 G N 2.194 110.847 108.800 -0.244 0.000 2.428 608 G HA2 0.471 4.432 3.960 0.000 0.000 0.290 608 G HA3 0.471 4.432 3.960 0.000 0.000 0.290 608 G C 0.463 175.337 174.900 -0.043 0.000 0.996 608 G CA 0.874 45.900 45.100 -0.123 0.000 1.406 608 G HN 1.118 nan 8.290 nan 0.000 0.445 609 D N 1.537 121.891 120.400 -0.076 0.000 2.720 609 D HA 0.297 4.937 4.640 0.000 0.000 0.232 609 D C 0.276 176.559 176.300 -0.028 0.000 1.173 609 D CA -1.207 52.769 54.000 -0.039 0.000 1.082 609 D CB 0.169 40.940 40.800 -0.048 0.000 1.235 609 D HN 0.263 nan 8.370 nan 0.000 0.636 610 L N 0.192 121.400 121.223 -0.024 0.000 2.361 610 L HA 0.375 4.715 4.340 0.000 0.000 0.278 610 L C -1.090 175.763 176.870 -0.028 0.000 1.113 610 L CA -0.204 54.625 54.840 -0.018 0.000 0.849 610 L CB -0.295 41.756 42.059 -0.013 0.000 1.155 610 L HN 0.215 nan 8.230 nan 0.000 0.452 611 L N 3.995 125.204 121.223 -0.024 0.000 2.370 611 L HA 0.496 4.836 4.340 0.000 0.000 0.266 611 L C -0.218 176.638 176.870 -0.023 0.000 1.002 611 L CA -0.723 54.098 54.840 -0.032 0.000 0.818 611 L CB 2.199 44.235 42.059 -0.039 0.000 1.325 611 L HN 0.385 nan 8.230 nan 0.000 0.418 612 T N 2.796 117.334 114.554 -0.027 0.000 2.781 612 T HA 0.454 4.804 4.350 0.000 0.000 0.305 612 T C -0.108 174.579 174.700 -0.021 0.000 1.001 612 T CA -0.310 61.780 62.100 -0.016 0.000 0.950 612 T CB 0.157 69.019 68.868 -0.009 0.000 0.955 612 T HN 0.103 nan 8.240 nan 0.000 0.471 613 I N 4.001 124.564 120.570 -0.012 0.000 2.416 613 I HA 0.194 4.364 4.170 0.000 0.000 0.288 613 I C 0.737 176.858 176.117 0.007 0.000 1.051 613 I CA -0.131 61.164 61.300 -0.008 0.000 1.375 613 I CB 0.438 38.439 38.000 0.002 0.000 1.407 613 I HN 0.560 nan 8.210 nan 0.000 0.516 614 E N 4.046 124.256 120.200 0.016 0.000 2.212 614 E HA 0.722 5.072 4.350 0.000 0.000 0.268 614 E C -0.794 175.831 176.600 0.041 0.000 0.902 614 E CA -0.831 55.586 56.400 0.029 0.000 0.779 614 E CB 2.034 31.762 29.700 0.046 0.000 1.172 614 E HN 0.606 nan 8.360 nan 0.000 0.409 615 T N -1.337 113.239 114.554 0.036 0.000 3.109 615 T HA 0.671 5.021 4.350 0.000 0.000 0.311 615 T C -0.728 174.002 174.700 0.050 0.000 1.011 615 T CA -0.920 61.217 62.100 0.060 0.000 1.026 615 T CB 1.389 70.297 68.868 0.067 0.000 1.047 615 T HN 0.470 nan 8.240 nan 0.000 0.448 616 A N 1.848 124.709 122.820 0.068 0.000 2.325 616 A HA 0.781 5.101 4.320 0.000 0.000 0.333 616 A C 0.461 178.110 177.584 0.107 0.000 1.155 616 A CA -0.869 51.209 52.037 0.067 0.000 0.814 616 A CB 0.439 19.472 19.000 0.055 0.000 1.206 616 A HN 1.778 nan 8.150 nan 0.000 0.482 617 c N 1.550 120.203 118.600 0.088 0.000 2.978 617 c HA 0.663 5.234 4.570 0.000 0.000 0.274 617 c C -0.073 174.069 174.090 0.088 0.000 1.087 617 c CA -0.622 55.773 56.329 0.110 0.000 1.453 617 c CB -1.235 41.329 42.510 0.091 0.000 1.838 617 c HN 1.090 nan 8.230 nan 0.000 0.470 618 V N -1.501 118.463 119.914 0.083 0.000 3.177 618 V HA 0.835 4.955 4.120 0.000 0.000 0.319 618 V C -2.870 173.252 176.094 0.046 0.000 1.125 618 V CA -2.838 59.496 62.300 0.058 0.000 1.029 618 V CB 1.015 32.866 31.823 0.047 0.000 1.119 618 V HN 0.380 nan 8.190 nan 0.000 0.452 619 P HA 0.370 nan 4.420 nan 0.000 0.261 619 P C 0.182 177.481 177.300 -0.001 0.000 1.203 619 P CA 1.217 64.327 63.100 0.017 0.000 0.767 619 P CB 0.234 31.941 31.700 0.012 0.000 0.785 620 G N 2.484 111.272 108.800 -0.020 0.000 3.000 620 G HA2 0.506 4.466 3.960 0.000 0.000 0.170 620 G HA3 0.506 4.466 3.960 0.000 0.000 0.170 620 G C -0.849 173.999 174.900 -0.087 0.000 1.160 620 G CA -0.373 44.696 45.100 -0.052 0.000 0.945 620 G HN 0.201 nan 8.290 nan 0.000 0.593 621 K N -0.329 119.986 120.400 -0.142 0.000 3.307 621 K HA 0.478 4.798 4.320 0.000 0.000 0.188 621 K C 0.135 176.561 176.600 -0.289 0.000 1.063 621 K CA 0.499 56.684 56.287 -0.170 0.000 0.949 621 K CB 0.246 32.678 32.500 -0.113 0.000 0.707 621 K HN 1.796 nan 8.250 nan 0.000 0.441 622 G N 1.680 110.179 108.800 -0.501 0.000 2.248 622 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 622 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 622 G C -0.652 173.866 174.900 -0.636 0.000 1.082 622 G CA 0.148 44.630 45.100 -1.031 0.000 0.863 622 G HN 0.174 nan 8.290 nan 0.000 0.495 623 K N -0.569 119.621 120.400 -0.350 0.000 2.235 623 K HA 0.715 5.035 4.320 0.000 0.000 0.266 623 K C -0.055 176.544 176.600 -0.003 0.000 0.980 623 K CA -0.885 55.325 56.287 -0.128 0.000 0.849 623 K CB 1.862 34.297 32.500 -0.107 0.000 1.098 623 K HN 0.297 nan 8.250 nan 0.000 0.445 624 L N 2.091 123.363 121.223 0.081 0.000 2.282 624 L HA 0.540 4.880 4.340 0.000 0.000 0.288 624 L C -0.928 175.905 176.870 -0.062 0.000 1.033 624 L CA 0.496 55.416 54.840 0.134 0.000 0.807 624 L CB 1.539 43.743 42.059 0.243 0.000 1.209 624 L HN 0.557 nan 8.230 nan 0.000 0.423 625 T N 5.147 119.653 114.554 -0.080 0.000 2.876 625 T HA 0.701 5.051 4.350 0.000 0.000 0.289 625 T C -1.623 173.020 174.700 -0.094 0.000 1.014 625 T CA -0.101 61.813 62.100 -0.309 0.000 0.986 625 T CB 1.057 69.636 68.868 -0.482 0.000 1.021 625 T HN 0.464 nan 8.240 nan 0.000 0.458 626 Y N -0.513 119.809 120.300 0.036 0.000 2.401 626 Y HA 0.734 5.285 4.550 0.000 0.000 0.330 626 Y C -0.240 175.765 175.900 0.174 0.000 1.071 626 Y CA -1.321 56.879 58.100 0.165 0.000 1.049 626 Y CB 0.642 39.178 38.460 0.126 0.000 1.239 626 Y HN 0.660 nan 8.280 nan 0.000 0.437 627 T N -1.376 113.466 114.554 0.479 0.000 2.865 627 T HA 0.803 5.154 4.350 0.000 0.000 0.294 627 T C 0.363 175.237 174.700 0.291 0.000 1.119 627 T CA -0.719 61.622 62.100 0.403 0.000 1.007 627 T CB 1.531 70.696 68.868 0.494 0.000 1.225 627 T HN 1.884 nan 8.240 nan 0.000 0.515 628 G N -0.359 108.554 108.800 0.189 0.000 2.215 628 G HA2 0.159 4.119 3.960 0.000 0.000 0.187 628 G HA3 0.159 4.119 3.960 0.000 0.000 0.187 628 G C 0.240 175.156 174.900 0.026 0.000 1.039 628 G CA 0.065 45.163 45.100 -0.003 0.000 0.771 628 G HN 1.630 nan 8.290 nan 0.000 0.507 629 S N -0.909 114.837 115.700 0.077 0.000 3.783 629 S HA -0.175 4.295 4.470 0.000 0.000 0.360 629 S C 0.661 175.300 174.600 0.065 0.000 1.006 629 S CA 1.025 59.264 58.200 0.065 0.000 1.115 629 S CB -1.540 61.682 63.200 0.038 0.000 0.893 629 S HN 0.993 nan 8.310 nan 0.000 0.475 630 L N 1.305 122.579 121.223 0.084 0.000 2.360 630 L HA 0.518 4.858 4.340 0.000 0.000 0.276 630 L C 1.370 178.286 176.870 0.078 0.000 1.121 630 L CA -0.209 54.676 54.840 0.074 0.000 0.845 630 L CB 0.244 42.344 42.059 0.069 0.000 1.143 630 L HN 0.379 nan 8.230 nan 0.000 0.452 631 G N 1.217 110.066 108.800 0.081 0.000 2.599 631 G HA2 0.075 4.035 3.960 0.000 0.000 0.264 631 G HA3 0.075 4.035 3.960 0.000 0.000 0.264 631 G C 0.634 175.554 174.900 0.033 0.000 1.200 631 G CA -0.383 44.762 45.100 0.076 0.000 0.896 631 G HN 0.715 nan 8.290 nan 0.000 0.536 632 E N -0.375 119.840 120.200 0.024 0.000 2.085 632 E HA -0.144 4.206 4.350 0.000 0.000 0.194 632 E C 2.810 179.394 176.600 -0.027 0.000 0.994 632 E CA 0.890 57.292 56.400 0.003 0.000 0.801 632 E CB -0.248 29.459 29.700 0.010 0.000 0.743 632 E HN 0.253 nan 8.360 nan 0.000 0.453 633 V N 1.353 121.254 119.914 -0.023 0.000 2.343 633 V HA -0.263 3.857 4.120 0.000 0.000 0.247 633 V C 2.549 178.617 176.094 -0.043 0.000 1.051 633 V CA 1.962 64.242 62.300 -0.033 0.000 1.036 633 V CB -0.504 31.298 31.823 -0.035 0.000 0.654 633 V HN 0.285 nan 8.190 nan 0.000 0.451 634 M N -0.605 118.978 119.600 -0.030 0.000 2.132 634 M HA -0.240 4.241 4.480 0.000 0.000 0.263 634 M C 2.368 178.589 176.300 -0.133 0.000 1.065 634 M CA 1.808 57.081 55.300 -0.044 0.000 1.122 634 M CB -0.148 32.452 32.600 0.001 0.000 1.365 634 M HN 0.330 nan 8.290 nan 0.000 0.411 635 Q N 0.056 119.746 119.800 -0.184 0.000 2.061 635 Q HA -0.230 4.111 4.340 0.000 0.000 0.204 635 Q C 1.838 177.588 176.000 -0.416 0.000 0.984 635 Q CA 2.114 57.648 55.803 -0.448 0.000 0.846 635 Q CB -0.208 28.322 28.738 -0.347 0.000 0.902 635 Q HN 0.633 nan 8.270 nan 0.000 0.421 636 E N 0.181 120.263 120.200 -0.197 0.000 2.110 636 E HA -0.159 4.191 4.350 0.000 0.000 0.193 636 E C 2.138 178.680 176.600 -0.098 0.000 0.988 636 E CA 1.297 57.627 56.400 -0.118 0.000 0.804 636 E CB -0.081 29.584 29.700 -0.058 0.000 0.745 636 E HN 0.333 nan 8.360 nan 0.000 0.458 637 S N 0.759 116.404 115.700 -0.092 0.000 2.447 637 S HA -0.088 4.382 4.470 0.000 0.000 0.233 637 S C 1.962 176.525 174.600 -0.062 0.000 1.006 637 S CA 0.536 58.701 58.200 -0.059 0.000 0.957 637 S CB -0.356 62.819 63.200 -0.041 0.000 0.773 637 S HN 0.186 nan 8.310 nan 0.000 0.507 638 I N 1.275 121.777 120.570 -0.114 0.000 2.500 638 I HA -0.130 4.040 4.170 0.000 0.000 0.252 638 I C 2.849 178.949 176.117 -0.027 0.000 1.142 638 I CA 1.021 62.272 61.300 -0.081 0.000 1.451 638 I CB -0.332 37.563 38.000 -0.175 0.000 1.093 638 I HN 0.389 nan 8.210 nan 0.000 0.430 639 Q N 0.738 120.508 119.800 -0.050 0.000 2.123 639 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 639 Q C 2.502 178.502 176.000 -0.001 0.000 0.966 639 Q CA 1.505 57.314 55.803 0.009 0.000 0.845 639 Q CB -0.199 28.550 28.738 0.018 0.000 0.907 639 Q HN 0.533 nan 8.270 nan 0.000 0.439 640 A N 1.432 124.243 122.820 -0.014 0.000 1.898 640 A HA -0.107 4.214 4.320 0.000 0.000 0.216 640 A C 2.351 179.932 177.584 -0.005 0.000 1.181 640 A CA 1.535 53.566 52.037 -0.010 0.000 0.620 640 A CB -0.835 18.157 19.000 -0.013 0.000 0.819 640 A HN 0.378 nan 8.150 nan 0.000 0.442 641 A N -0.332 122.486 122.820 -0.003 0.000 1.892 641 A HA -0.127 4.193 4.320 0.000 0.000 0.218 641 A C 2.150 179.741 177.584 0.012 0.000 1.188 641 A CA 1.935 53.975 52.037 0.006 0.000 0.631 641 A CB -0.728 18.278 19.000 0.010 0.000 0.822 641 A HN 0.762 nan 8.150 nan 0.000 0.447 642 L N -0.303 120.932 121.223 0.019 0.000 2.046 642 L HA -0.102 4.238 4.340 0.000 0.000 0.208 642 L C 2.416 179.280 176.870 -0.010 0.000 1.077 642 L CA 2.814 57.666 54.840 0.019 0.000 0.747 642 L CB -1.164 40.908 42.059 0.023 0.000 0.896 642 L HN 0.374 nan 8.230 nan 0.000 0.432 643 T N -1.096 113.444 114.554 -0.023 0.000 2.788 643 T HA -0.145 4.206 4.350 0.000 0.000 0.268 643 T C 2.000 176.696 174.700 -0.007 0.000 1.044 643 T CA 1.523 63.604 62.100 -0.031 0.000 1.139 643 T CB -0.328 68.525 68.868 -0.025 0.000 0.867 643 T HN 0.209 nan 8.240 nan 0.000 0.454 644 V N 1.302 121.216 119.914 -0.001 0.000 2.332 644 V HA -0.162 3.958 4.120 0.000 0.000 0.248 644 V C 2.631 178.731 176.094 0.011 0.000 1.055 644 V CA 1.433 63.735 62.300 0.003 0.000 1.038 644 V CB -0.709 31.115 31.823 0.001 0.000 0.651 644 V HN 0.331 nan 8.190 nan 0.000 0.450 645 V N -0.164 119.759 119.914 0.015 0.000 2.358 645 V HA -0.213 3.907 4.120 0.000 0.000 0.246 645 V C 2.516 178.654 176.094 0.073 0.000 1.047 645 V CA 1.926 64.236 62.300 0.017 0.000 1.035 645 V CB -0.794 31.025 31.823 -0.007 0.000 0.658 645 V HN 0.471 nan 8.190 nan 0.000 0.452 646 R N 0.487 121.055 120.500 0.112 0.000 2.148 646 R HA -0.037 4.303 4.340 0.000 0.000 0.227 646 R C 2.234 178.588 176.300 0.090 0.000 1.103 646 R CA 1.307 57.508 56.100 0.168 0.000 0.983 646 R CB -0.463 29.846 30.300 0.015 0.000 0.874 646 R HN 0.521 nan 8.270 nan 0.000 0.451 647 A N 0.873 123.719 122.820 0.044 0.000 2.167 647 A HA -0.019 4.301 4.320 0.000 0.000 0.214 647 A C 1.345 178.949 177.584 0.032 0.000 1.151 647 A CA 0.637 52.691 52.037 0.028 0.000 0.735 647 A CB 0.103 19.110 19.000 0.012 0.000 0.802 647 A HN 0.188 nan 8.150 nan 0.000 0.467 648 R N -1.258 119.264 120.500 0.037 0.000 2.629 648 R HA 0.393 4.733 4.340 0.000 0.000 0.408 648 R C 1.544 177.863 176.300 0.031 0.000 1.057 648 R CA 0.445 56.560 56.100 0.026 0.000 1.119 648 R CB 0.186 30.492 30.300 0.009 0.000 1.403 648 R HN 0.318 nan 8.270 nan 0.000 0.576 649 A N 1.977 124.839 122.820 0.069 0.000 1.859 649 A HA -0.285 4.035 4.320 0.000 0.000 0.218 649 A C 2.008 179.621 177.584 0.047 0.000 1.209 649 A CA 1.889 53.974 52.037 0.081 0.000 0.639 649 A CB -0.364 18.772 19.000 0.228 0.000 0.835 649 A HN 0.439 nan 8.150 nan 0.000 0.450 650 E N -0.274 119.961 120.200 0.058 0.000 2.110 650 E HA -0.216 4.134 4.350 0.000 0.000 0.193 650 E C 1.974 178.587 176.600 0.020 0.000 0.988 650 E CA 1.439 57.862 56.400 0.040 0.000 0.804 650 E CB -0.095 29.629 29.700 0.040 0.000 0.745 650 E HN 0.676 nan 8.360 nan 0.000 0.458 651 K N 0.023 120.434 120.400 0.017 0.000 2.097 651 K HA -0.103 4.217 4.320 0.000 0.000 0.206 651 K C 1.959 178.558 176.600 -0.001 0.000 1.049 651 K CA 0.987 57.278 56.287 0.007 0.000 0.933 651 K CB -0.021 32.483 32.500 0.006 0.000 0.717 651 K HN 0.240 nan 8.250 nan 0.000 0.442 652 L N -0.247 120.972 121.223 -0.006 0.000 2.592 652 L HA 0.167 4.507 4.340 0.000 0.000 0.227 652 L C 0.780 177.637 176.870 -0.022 0.000 1.127 652 L CA 0.172 55.001 54.840 -0.019 0.000 0.884 652 L CB 0.006 42.044 42.059 -0.034 0.000 1.065 652 L HN 0.415 nan 8.230 nan 0.000 0.457 653 G N 1.478 110.271 108.800 -0.012 0.000 2.203 653 G HA2 -0.226 3.735 3.960 0.000 0.000 0.231 653 G HA3 -0.226 3.735 3.960 0.000 0.000 0.231 653 G C -0.197 174.692 174.900 -0.017 0.000 1.058 653 G CA -0.295 44.799 45.100 -0.009 0.000 0.781 653 G HN 0.265 nan 8.290 nan 0.000 0.496 654 I N -0.096 120.465 120.570 -0.015 0.000 2.569 654 I HA 0.253 4.423 4.170 0.000 0.000 0.296 654 I C 0.679 176.832 176.117 0.060 0.000 1.028 654 I CA -1.017 60.264 61.300 -0.031 0.000 1.082 654 I CB 1.892 39.802 38.000 -0.150 0.000 1.264 654 I HN 0.256 nan 8.210 nan 0.000 0.429 655 N N 6.893 125.655 118.700 0.103 0.000 2.374 655 N HA -0.019 4.721 4.740 0.000 0.000 0.269 655 N C -1.804 173.877 175.510 0.286 0.000 1.310 655 N CA -0.901 52.252 53.050 0.171 0.000 0.877 655 N CB 0.930 39.530 38.487 0.188 0.000 1.096 655 N HN 0.308 nan 8.380 nan 0.000 0.484 656 P HA -0.126 nan 4.420 nan 0.000 0.218 656 P C -0.418 176.966 177.300 0.140 0.000 1.146 656 P CA 1.224 64.430 63.100 0.177 0.000 0.813 656 P CB 0.214 31.971 31.700 0.095 0.000 0.778 657 D N -1.743 118.722 120.400 0.108 0.000 2.559 657 D HA 0.073 4.713 4.640 0.000 0.000 0.234 657 D C 1.196 177.489 176.300 -0.011 0.000 1.226 657 D CA -0.250 53.755 54.000 0.008 0.000 0.830 657 D CB -0.389 40.420 40.800 0.014 0.000 1.028 657 D HN 0.244 nan 8.370 nan 0.000 0.492 658 F N 0.095 120.096 119.950 0.087 0.000 2.154 658 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 658 F C 1.953 177.835 175.800 0.137 0.000 1.087 658 F CA 0.759 58.814 58.000 0.093 0.000 1.274 658 F CB -0.770 38.285 39.000 0.091 0.000 1.009 658 F HN -0.094 nan 8.300 nan 0.000 0.485 659 Y N 1.768 121.294 120.300 -1.289 0.000 2.497 659 Y HA -0.080 4.471 4.550 0.001 0.000 0.292 659 Y C 2.130 177.841 175.900 -0.314 0.000 1.137 659 Y CA 1.159 58.751 58.100 -0.848 0.000 1.285 659 Y CB -0.673 37.229 38.460 -0.929 0.000 0.991 659 Y HN 0.324 nan 8.280 nan 0.000 0.556 660 E N 0.016 120.101 120.200 -0.191 0.000 2.058 660 E HA -0.222 4.129 4.350 0.000 0.000 0.194 660 E C 0.722 177.235 176.600 -0.145 0.000 0.997 660 E CA 1.684 57.999 56.400 -0.141 0.000 0.801 660 E CB -0.079 29.579 29.700 -0.070 0.000 0.746 660 E HN 0.353 nan 8.360 nan 0.000 0.450 661 K N 0.166 120.509 120.400 -0.095 0.000 2.896 661 K HA 0.376 4.696 4.320 0.000 0.000 0.210 661 K C -0.424 176.153 176.600 -0.038 0.000 1.116 661 K CA -0.205 56.042 56.287 -0.066 0.000 1.050 661 K CB 0.772 33.258 32.500 -0.024 0.000 0.812 661 K HN -0.204 nan 8.250 nan 0.000 0.462 662 R N 0.751 121.206 120.500 -0.076 0.000 2.532 662 R HA 0.368 4.708 4.340 0.000 0.000 0.297 662 R C -1.426 174.830 176.300 -0.073 0.000 0.984 662 R CA -0.352 55.761 56.100 0.021 0.000 0.884 662 R CB 0.963 31.414 30.300 0.251 0.000 1.182 662 R HN 0.111 nan 8.270 nan 0.000 0.442 663 D N 2.824 123.215 120.400 -0.015 0.000 2.193 663 D HA 0.416 5.057 4.640 0.000 0.000 0.249 663 D C -0.277 176.083 176.300 0.100 0.000 1.034 663 D CA -0.043 53.946 54.000 -0.019 0.000 0.902 663 D CB 1.327 42.115 40.800 -0.019 0.000 1.182 663 D HN 0.383 nan 8.370 nan 0.000 0.436 664 I N 2.176 122.835 120.570 0.148 0.000 2.447 664 I HA 0.104 4.275 4.170 0.000 0.000 0.287 664 I C -0.842 175.414 176.117 0.232 0.000 1.023 664 I CA -0.720 60.718 61.300 0.228 0.000 1.083 664 I CB 1.740 39.943 38.000 0.337 0.000 1.245 664 I HN 0.223 nan 8.210 nan 0.000 0.434 665 H N 6.738 125.876 119.070 0.114 0.000 2.551 665 H HA 0.493 5.049 4.556 0.000 0.000 0.321 665 H C -1.477 173.937 175.328 0.143 0.000 1.028 665 H CA -0.686 55.427 56.048 0.108 0.000 1.215 665 H CB 1.515 31.316 29.762 0.066 0.000 1.414 665 H HN 0.202 nan 8.280 nan 0.000 0.480 666 V N 7.357 127.600 119.914 0.549 0.000 2.347 666 V HA 0.198 4.318 4.120 0.000 0.000 0.280 666 V C 0.136 176.453 176.094 0.371 0.000 1.021 666 V CA -0.605 61.899 62.300 0.339 0.000 0.847 666 V CB 0.818 32.809 31.823 0.280 0.000 0.990 666 V HN 0.762 nan 8.190 nan 0.000 0.444 667 H N 3.962 123.061 119.070 0.048 0.000 2.572 667 H HA 0.662 5.218 4.556 0.001 0.000 0.359 667 H C -1.653 173.687 175.328 0.019 0.000 1.134 667 H CA -0.646 55.413 56.048 0.019 0.000 1.187 667 H CB 2.503 32.158 29.762 -0.177 0.000 1.597 667 H HN 0.417 nan 8.280 nan 0.000 0.524 668 V N 6.531 126.126 119.914 -0.530 0.000 2.289 668 V HA 0.196 4.316 4.120 0.000 0.000 0.272 668 V C -2.257 173.526 176.094 -0.518 0.000 1.026 668 V CA -1.647 60.436 62.300 -0.362 0.000 0.807 668 V CB 0.537 32.261 31.823 -0.164 0.000 1.044 668 V HN 0.746 nan 8.190 nan 0.000 0.443 669 P HA -0.115 nan 4.420 nan 0.000 0.268 669 P C 0.407 177.650 177.300 -0.096 0.000 1.171 669 P CA 0.990 63.994 63.100 -0.160 0.000 0.761 669 P CB 0.264 31.955 31.700 -0.016 0.000 0.786 670 E N 1.670 121.867 120.200 -0.005 0.000 2.554 670 E HA -0.131 4.219 4.350 0.000 0.000 0.186 670 E C 0.923 177.519 176.600 -0.006 0.000 1.411 670 E CA 1.041 57.441 56.400 0.001 0.000 0.678 670 E CB -1.554 28.130 29.700 -0.026 0.000 1.130 670 E HN 0.690 nan 8.360 nan 0.000 0.393 671 G N 1.297 110.135 108.800 0.063 0.000 2.535 671 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 671 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 671 G C 1.235 176.169 174.900 0.056 0.000 1.122 671 G CA 0.923 46.080 45.100 0.096 0.000 0.769 671 G HN 0.617 nan 8.290 nan 0.000 0.549 672 A N -0.358 122.480 122.820 0.031 0.000 2.195 672 A HA 0.331 4.651 4.320 0.000 0.000 0.210 672 A C 1.259 178.840 177.584 -0.004 0.000 1.165 672 A CA 0.402 52.450 52.037 0.019 0.000 0.806 672 A CB 0.097 19.106 19.000 0.015 0.000 0.847 672 A HN 0.159 nan 8.150 nan 0.000 0.482 673 T N 3.399 117.938 114.554 -0.025 0.000 2.727 673 T HA 0.353 4.703 4.350 0.000 0.000 0.295 673 T C -2.745 171.919 174.700 -0.061 0.000 0.915 673 T CA -0.779 61.286 62.100 -0.058 0.000 1.066 673 T CB 0.739 69.556 68.868 -0.086 0.000 0.891 673 T HN 0.064 nan 8.240 nan 0.000 0.516 674 P HA 0.122 nan 4.420 nan 0.000 0.265 674 P C -0.288 176.965 177.300 -0.078 0.000 1.222 674 P CA -0.054 63.032 63.100 -0.024 0.000 0.767 674 P CB 0.218 31.920 31.700 0.002 0.000 0.801 675 K N 1.821 122.224 120.400 0.006 0.000 2.443 675 K HA 0.846 5.166 4.320 0.000 0.000 0.251 675 K C -1.250 175.479 176.600 0.214 0.000 0.972 675 K CA -0.912 55.397 56.287 0.036 0.000 0.833 675 K CB 2.445 34.928 32.500 -0.028 0.000 1.317 675 K HN 0.122 nan 8.250 nan 0.000 0.441 676 D N -0.957 119.677 120.400 0.390 0.000 2.713 676 D HA 0.592 5.232 4.640 0.000 0.000 0.306 676 D C -0.981 175.464 176.300 0.241 0.000 1.299 676 D CA 0.930 55.103 54.000 0.289 0.000 0.823 676 D CB 1.957 42.925 40.800 0.279 0.000 1.353 676 D HN 0.917 nan 8.370 nan 0.000 0.447 677 G N 0.109 108.961 108.800 0.086 0.000 2.619 677 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 677 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 677 G C -2.492 172.423 174.900 0.025 0.000 1.256 677 G CA -0.150 44.972 45.100 0.037 0.000 0.826 677 G HN 0.400 nan 8.290 nan 0.000 0.619 678 P HA 0.256 nan 4.420 nan 0.000 0.261 678 P C 1.492 178.800 177.300 0.014 0.000 1.268 678 P CA 1.087 64.188 63.100 0.001 0.000 0.833 678 P CB 0.584 32.279 31.700 -0.009 0.000 1.231 679 A N 0.873 123.711 122.820 0.030 0.000 2.125 679 A HA 0.093 4.413 4.320 0.000 0.000 0.219 679 A C 2.112 179.715 177.584 0.032 0.000 1.156 679 A CA 1.508 53.567 52.037 0.036 0.000 0.671 679 A CB -1.033 18.001 19.000 0.056 0.000 0.794 679 A HN 0.251 nan 8.150 nan 0.000 0.459 680 A N -0.896 121.940 122.820 0.027 0.000 2.275 680 A HA 0.434 4.754 4.320 0.000 0.000 0.212 680 A C 2.007 179.598 177.584 0.012 0.000 1.201 680 A CA 0.945 52.993 52.037 0.019 0.000 0.843 680 A CB -0.810 18.198 19.000 0.015 0.000 0.873 680 A HN 0.568 nan 8.150 nan 0.000 0.492 681 G N 1.921 110.727 108.800 0.010 0.000 2.586 681 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 681 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 681 G C 1.545 176.450 174.900 0.009 0.000 1.216 681 G CA 1.564 46.667 45.100 0.005 0.000 0.786 681 G HN 0.870 nan 8.290 nan 0.000 0.583 682 I N -0.876 119.702 120.570 0.013 0.000 2.361 682 I HA 0.065 4.235 4.170 0.000 0.000 0.251 682 I C 2.803 178.928 176.117 0.013 0.000 1.133 682 I CA 1.554 62.862 61.300 0.014 0.000 1.413 682 I CB -0.523 37.489 38.000 0.019 0.000 1.073 682 I HN 0.187 nan 8.210 nan 0.000 0.424 683 A N 1.835 124.664 122.820 0.015 0.000 1.877 683 A HA -0.145 4.175 4.320 0.000 0.000 0.216 683 A C 2.329 179.920 177.584 0.013 0.000 1.186 683 A CA 2.151 54.196 52.037 0.013 0.000 0.620 683 A CB -0.692 18.316 19.000 0.013 0.000 0.822 683 A HN 0.514 nan 8.150 nan 0.000 0.443 684 M N -1.360 118.248 119.600 0.013 0.000 2.117 684 M HA -0.167 4.313 4.480 0.000 0.000 0.262 684 M C 2.407 178.718 176.300 0.018 0.000 1.065 684 M CA 1.508 56.819 55.300 0.019 0.000 1.114 684 M CB -0.652 31.959 32.600 0.019 0.000 1.361 684 M HN 0.622 nan 8.290 nan 0.000 0.408 685 C N 0.270 119.577 119.300 0.012 0.000 2.413 685 C HA -0.179 4.281 4.460 0.000 0.000 0.277 685 C C 2.842 177.832 174.990 0.001 0.000 1.228 685 C CA 1.889 60.911 59.018 0.007 0.000 1.731 685 C CB -0.943 26.799 27.740 0.004 0.000 2.042 685 C HN 0.563 nan 8.230 nan 0.000 0.468 686 T N 0.787 115.342 114.554 0.002 0.000 2.720 686 T HA -0.141 4.209 4.350 0.000 0.000 0.268 686 T C 2.042 176.740 174.700 -0.003 0.000 1.037 686 T CA 1.769 63.868 62.100 -0.001 0.000 1.144 686 T CB -0.586 68.284 68.868 0.003 0.000 0.864 686 T HN 0.697 nan 8.240 nan 0.000 0.444 687 A N 1.602 124.425 122.820 0.005 0.000 1.908 687 A HA -0.044 4.276 4.320 0.000 0.000 0.218 687 A C 2.283 179.870 177.584 0.004 0.000 1.181 687 A CA 1.103 53.144 52.037 0.008 0.000 0.627 687 A CB -0.818 18.193 19.000 0.018 0.000 0.818 687 A HN 0.358 nan 8.150 nan 0.000 0.445 688 L N -0.076 121.150 121.223 0.005 0.000 2.046 688 L HA -0.138 4.203 4.340 0.000 0.000 0.208 688 L C 2.648 179.488 176.870 -0.050 0.000 1.077 688 L CA 1.745 56.581 54.840 -0.006 0.000 0.747 688 L CB -1.084 40.977 42.059 0.004 0.000 0.896 688 L HN 0.284 nan 8.230 nan 0.000 0.432 689 V N -1.091 118.794 119.914 -0.048 0.000 2.261 689 V HA -0.284 3.836 4.120 0.000 0.000 0.246 689 V C 2.797 178.857 176.094 -0.057 0.000 1.047 689 V CA 1.845 64.106 62.300 -0.065 0.000 1.015 689 V CB -0.715 31.082 31.823 -0.044 0.000 0.642 689 V HN 0.487 nan 8.190 nan 0.000 0.446 690 S N -1.252 114.428 115.700 -0.034 0.000 2.359 690 S HA -0.298 4.172 4.470 0.000 0.000 0.224 690 S C 2.135 176.719 174.600 -0.027 0.000 1.035 690 S CA 2.151 60.336 58.200 -0.025 0.000 1.018 690 S CB -0.747 62.445 63.200 -0.013 0.000 0.876 690 S HN 0.663 nan 8.310 nan 0.000 0.448 691 c N 1.101 119.687 118.600 -0.023 0.000 2.413 691 c HA -0.016 4.555 4.570 0.000 0.000 0.277 691 c C 2.564 176.632 174.090 -0.038 0.000 1.228 691 c CA 1.187 57.506 56.329 -0.017 0.000 1.731 691 c CB -1.668 40.844 42.510 0.002 0.000 2.042 691 c HN 0.703 nan 8.230 nan 0.000 0.468 692 L N 0.317 121.491 121.223 -0.082 0.000 2.156 692 L HA -0.043 4.297 4.340 0.000 0.000 0.208 692 L C 2.553 179.361 176.870 -0.102 0.000 1.095 692 L CA 2.015 56.774 54.840 -0.136 0.000 0.770 692 L CB -0.677 41.201 42.059 -0.301 0.000 0.914 692 L HN 0.591 nan 8.230 nan 0.000 0.439 693 T N -4.748 109.759 114.554 -0.078 0.000 3.040 693 T HA 0.245 4.595 4.350 0.000 0.000 0.250 693 T C 1.488 176.168 174.700 -0.032 0.000 1.058 693 T CA 0.416 62.484 62.100 -0.054 0.000 0.988 693 T CB 0.706 69.544 68.868 -0.051 0.000 0.993 693 T HN 0.396 nan 8.240 nan 0.000 0.519 694 G N 2.030 110.814 108.800 -0.028 0.000 2.189 694 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 694 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 694 G C -0.030 174.862 174.900 -0.014 0.000 0.975 694 G CA 0.247 45.337 45.100 -0.016 0.000 0.644 694 G HN 0.817 nan 8.290 nan 0.000 0.537 695 N N 1.710 120.399 118.700 -0.018 0.000 2.401 695 N HA 0.365 5.106 4.740 0.000 0.000 0.255 695 N C -1.975 173.528 175.510 -0.012 0.000 1.110 695 N CA -1.398 51.643 53.050 -0.015 0.000 0.949 695 N CB 1.310 39.787 38.487 -0.018 0.000 1.110 695 N HN 0.152 nan 8.380 nan 0.000 0.490 696 P HA -0.011 nan 4.420 nan 0.000 0.269 696 P C -0.507 176.791 177.300 -0.004 0.000 1.209 696 P CA -0.145 62.952 63.100 -0.005 0.000 0.776 696 P CB 1.153 32.852 31.700 -0.003 0.000 0.876 697 V N 4.325 124.238 119.914 -0.002 0.000 2.539 697 V HA 0.259 4.379 4.120 0.000 0.000 0.292 697 V C 1.151 177.247 176.094 0.003 0.000 1.045 697 V CA -0.736 61.564 62.300 0.001 0.000 0.945 697 V CB 0.790 32.615 31.823 0.002 0.000 0.993 697 V HN 0.463 nan 8.190 nan 0.000 0.464 698 R N 2.950 123.454 120.500 0.005 0.000 2.404 698 R HA 0.241 4.581 4.340 0.000 0.000 0.315 698 R C 1.236 177.541 176.300 0.008 0.000 1.032 698 R CA 0.343 56.448 56.100 0.008 0.000 0.992 698 R CB 0.376 30.683 30.300 0.012 0.000 0.959 698 R HN 0.901 nan 8.270 nan 0.000 0.428 699 A N 3.386 126.210 122.820 0.006 0.000 2.125 699 A HA -0.153 4.167 4.320 0.000 0.000 0.219 699 A C 1.248 178.834 177.584 0.005 0.000 1.156 699 A CA 1.444 53.483 52.037 0.004 0.000 0.671 699 A CB -0.162 18.838 19.000 0.001 0.000 0.794 699 A HN 0.860 nan 8.150 nan 0.000 0.459 700 D N -0.034 120.371 120.400 0.008 0.000 2.325 700 D HA 0.096 4.736 4.640 0.000 0.000 0.225 700 D C 0.374 176.685 176.300 0.017 0.000 1.096 700 D CA 0.520 54.525 54.000 0.009 0.000 0.844 700 D CB -0.396 40.410 40.800 0.010 0.000 0.925 700 D HN 0.340 nan 8.370 nan 0.000 0.513 701 V N -2.746 117.180 119.914 0.021 0.000 2.815 701 V HA 0.916 5.036 4.120 0.000 0.000 0.314 701 V C -0.498 175.610 176.094 0.025 0.000 1.064 701 V CA -0.915 61.403 62.300 0.031 0.000 0.952 701 V CB 1.582 33.428 31.823 0.039 0.000 1.020 701 V HN 0.247 nan 8.190 nan 0.000 0.439 702 A N 5.540 128.378 122.820 0.029 0.000 2.498 702 A HA 0.996 5.316 4.320 0.000 0.000 0.298 702 A C -0.644 176.959 177.584 0.031 0.000 1.075 702 A CA -0.624 51.427 52.037 0.024 0.000 0.714 702 A CB 2.115 21.127 19.000 0.019 0.000 1.299 702 A HN 1.840 nan 8.150 nan 0.000 0.407 703 M N 0.046 119.663 119.600 0.028 0.000 2.531 703 M HA 0.842 5.322 4.480 0.000 0.000 0.286 703 M C -0.892 175.425 176.300 0.029 0.000 1.232 703 M CA -0.374 54.946 55.300 0.032 0.000 0.877 703 M CB 2.162 34.782 32.600 0.033 0.000 1.726 703 M HN 0.705 nan 8.290 nan 0.000 0.463 704 T N 0.357 114.930 114.554 0.032 0.000 2.923 704 T HA 0.895 5.245 4.350 0.000 0.000 0.311 704 T C -0.866 173.853 174.700 0.033 0.000 1.183 704 T CA 0.377 62.496 62.100 0.031 0.000 1.020 704 T CB 1.894 70.782 68.868 0.032 0.000 1.165 704 T HN 1.562 nan 8.240 nan 0.000 0.482 705 G N 2.387 111.205 108.800 0.031 0.000 2.343 705 G HA2 0.317 4.277 3.960 0.000 0.000 0.298 705 G HA3 0.317 4.277 3.960 0.000 0.000 0.298 705 G C -1.510 173.404 174.900 0.023 0.000 1.644 705 G CA -0.758 44.359 45.100 0.030 0.000 0.958 705 G HN 0.846 nan 8.290 nan 0.000 0.702 706 E N 0.733 120.945 120.200 0.020 0.000 2.283 706 E HA 0.564 4.914 4.350 0.000 0.000 0.278 706 E C -0.289 176.318 176.600 0.012 0.000 1.027 706 E CA -0.732 55.675 56.400 0.012 0.000 0.843 706 E CB 1.279 30.983 29.700 0.007 0.000 1.062 706 E HN 0.534 nan 8.360 nan 0.000 0.401 707 I N 3.579 124.153 120.570 0.007 0.000 2.525 707 I HA 0.329 4.500 4.170 0.000 0.000 0.301 707 I C -0.252 175.866 176.117 0.002 0.000 0.992 707 I CA -0.356 60.948 61.300 0.006 0.000 1.162 707 I CB 1.587 39.590 38.000 0.005 0.000 1.332 707 I HN 0.676 nan 8.210 nan 0.000 0.458 708 T N 3.600 118.156 114.554 0.003 0.000 2.945 708 T HA 0.310 4.660 4.350 0.000 0.000 0.286 708 T C 0.823 175.522 174.700 -0.001 0.000 1.025 708 T CA -0.794 61.306 62.100 0.000 0.000 1.039 708 T CB 1.703 70.572 68.868 0.001 0.000 1.068 708 T HN 0.483 nan 8.240 nan 0.000 0.497 709 L N 0.858 122.079 121.223 -0.002 0.000 2.127 709 L HA 0.014 4.355 4.340 0.000 0.000 0.211 709 L C 2.748 179.616 176.870 -0.002 0.000 1.089 709 L CA 1.662 56.501 54.840 -0.003 0.000 0.757 709 L CB -0.935 41.122 42.059 -0.004 0.000 0.899 709 L HN 0.825 nan 8.230 nan 0.000 0.434 710 R N -0.967 119.531 120.500 -0.002 0.000 2.323 710 R HA 0.199 4.539 4.340 0.000 0.000 0.198 710 R C 1.283 177.581 176.300 -0.004 0.000 0.988 710 R CA 0.746 56.844 56.100 -0.003 0.000 1.041 710 R CB -0.468 29.830 30.300 -0.004 0.000 0.926 710 R HN 0.227 nan 8.270 nan 0.000 0.476 711 G N 0.137 108.935 108.800 -0.002 0.000 2.176 711 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 711 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 711 G C -0.232 174.668 174.900 -0.001 0.000 0.979 711 G CA 0.020 45.118 45.100 -0.002 0.000 0.641 711 G HN 0.344 nan 8.290 nan 0.000 0.530 712 Q N -0.133 119.666 119.800 -0.000 0.000 2.306 712 Q HA 0.584 4.924 4.340 0.000 0.000 0.241 712 Q C 0.341 176.349 176.000 0.012 0.000 0.948 712 Q CA -0.450 55.355 55.803 0.003 0.000 0.886 712 Q CB 1.887 30.625 28.738 0.001 0.000 1.227 712 Q HN 0.307 nan 8.270 nan 0.000 0.457 713 V N 3.334 123.261 119.914 0.022 0.000 2.350 713 V HA 0.326 4.446 4.120 0.000 0.000 0.276 713 V C 0.297 176.416 176.094 0.041 0.000 1.028 713 V CA -0.473 61.847 62.300 0.032 0.000 0.860 713 V CB 0.700 32.550 31.823 0.044 0.000 0.990 713 V HN 0.511 nan 8.190 nan 0.000 0.453 714 L N 7.233 128.475 121.223 0.031 0.000 2.399 714 L HA 0.538 4.878 4.340 0.000 0.000 0.265 714 L C -2.025 174.865 176.870 0.033 0.000 1.089 714 L CA -1.903 52.956 54.840 0.031 0.000 0.802 714 L CB 1.631 43.700 42.059 0.018 0.000 1.180 714 L HN 0.387 nan 8.230 nan 0.000 0.454 715 P HA 0.222 nan 4.420 nan 0.000 0.272 715 P C -1.130 176.178 177.300 0.014 0.000 1.230 715 P CA -0.174 62.940 63.100 0.023 0.000 0.788 715 P CB 1.101 32.812 31.700 0.018 0.000 0.949 716 I N -1.508 119.069 120.570 0.013 0.000 2.957 716 I HA 0.790 4.960 4.170 0.000 0.000 0.310 716 I C 0.334 176.456 176.117 0.007 0.000 1.063 716 I CA -1.280 60.027 61.300 0.011 0.000 1.033 716 I CB 0.975 38.989 38.000 0.023 0.000 1.230 716 I HN 0.359 nan 8.210 nan 0.000 0.447 717 G N 0.270 109.073 108.800 0.005 0.000 2.522 717 G HA2 0.509 4.469 3.960 0.000 0.000 0.304 717 G HA3 0.509 4.469 3.960 0.000 0.000 0.304 717 G C 0.493 175.409 174.900 0.027 0.000 1.210 717 G CA -0.653 44.449 45.100 0.003 0.000 0.960 717 G HN 1.777 nan 8.290 nan 0.000 0.497 718 G N -0.877 107.940 108.800 0.028 0.000 2.356 718 G HA2 -0.226 3.734 3.960 0.000 0.000 0.296 718 G HA3 -0.226 3.734 3.960 0.000 0.000 0.296 718 G C 0.954 175.880 174.900 0.043 0.000 1.022 718 G CA 0.425 45.555 45.100 0.050 0.000 0.961 718 G HN 0.689 nan 8.290 nan 0.000 0.510 719 L N -0.598 120.639 121.223 0.023 0.000 2.083 719 L HA -0.043 4.297 4.340 0.000 0.000 0.209 719 L C 2.748 179.625 176.870 0.011 0.000 1.083 719 L CA 2.763 57.611 54.840 0.015 0.000 0.752 719 L CB -0.430 41.629 42.059 0.000 0.000 0.899 719 L HN 0.599 nan 8.230 nan 0.000 0.433 720 K N 0.482 120.886 120.400 0.007 0.000 1.978 720 K HA -0.254 4.067 4.320 0.000 0.000 0.214 720 K C 1.927 178.532 176.600 0.007 0.000 1.049 720 K CA 2.261 58.548 56.287 -0.000 0.000 0.939 720 K CB -0.181 32.317 32.500 -0.003 0.000 0.721 720 K HN 0.573 nan 8.250 nan 0.000 0.441 721 E N 0.510 120.722 120.200 0.020 0.000 2.209 721 E HA -0.233 4.118 4.350 0.000 0.000 0.196 721 E C 1.764 178.379 176.600 0.025 0.000 0.993 721 E CA 1.203 57.617 56.400 0.024 0.000 0.819 721 E CB -0.089 29.633 29.700 0.036 0.000 0.745 721 E HN 0.288 nan 8.360 nan 0.000 0.477 722 K N 0.756 121.174 120.400 0.031 0.000 2.026 722 K HA -0.065 4.256 4.320 0.000 0.000 0.208 722 K C 2.277 178.893 176.600 0.026 0.000 1.048 722 K CA 1.479 57.784 56.287 0.030 0.000 0.929 722 K CB -0.137 32.384 32.500 0.035 0.000 0.713 722 K HN 0.164 nan 8.250 nan 0.000 0.439 723 L N 0.895 122.131 121.223 0.021 0.000 2.056 723 L HA -0.133 4.207 4.340 0.000 0.000 0.207 723 L C 2.468 179.366 176.870 0.046 0.000 1.078 723 L CA 0.662 55.517 54.840 0.025 0.000 0.749 723 L CB -0.389 41.673 42.059 0.005 0.000 0.901 723 L HN 0.212 nan 8.230 nan 0.000 0.433 724 L N 0.030 121.270 121.223 0.028 0.000 2.081 724 L HA -0.253 4.087 4.340 0.000 0.000 0.212 724 L C 2.686 179.603 176.870 0.079 0.000 1.080 724 L CA 1.519 56.384 54.840 0.041 0.000 0.754 724 L CB -0.220 41.847 42.059 0.013 0.000 0.893 724 L HN 0.249 nan 8.230 nan 0.000 0.433 725 A N -0.540 122.309 122.820 0.047 0.000 1.897 725 A HA -0.075 4.245 4.320 0.000 0.000 0.215 725 A C 2.407 180.014 177.584 0.037 0.000 1.181 725 A CA 1.340 53.397 52.037 0.032 0.000 0.620 725 A CB -0.836 18.170 19.000 0.010 0.000 0.821 725 A HN 0.538 nan 8.150 nan 0.000 0.443 726 A N -1.351 121.496 122.820 0.045 0.000 2.019 726 A HA -0.188 4.132 4.320 0.000 0.000 0.219 726 A C 2.088 179.703 177.584 0.052 0.000 1.164 726 A CA 1.659 53.718 52.037 0.038 0.000 0.644 726 A CB -0.843 18.179 19.000 0.037 0.000 0.805 726 A HN 0.770 nan 8.150 nan 0.000 0.449 727 H N -0.242 118.821 119.070 -0.011 0.000 2.317 727 H HA 0.025 4.581 4.556 0.000 0.000 0.304 727 H C 2.171 177.492 175.328 -0.011 0.000 1.067 727 H CA 1.348 57.389 56.048 -0.012 0.000 1.352 727 H CB -0.061 29.694 29.762 -0.012 0.000 1.398 727 H HN 0.400 nan 8.280 nan 0.000 0.510 728 R N -0.132 120.390 120.500 0.036 0.000 2.120 728 R HA -0.085 4.256 4.340 0.000 0.000 0.234 728 R C 2.452 178.711 176.300 -0.068 0.000 1.123 728 R CA 0.964 57.048 56.100 -0.027 0.000 0.975 728 R CB -0.432 29.886 30.300 0.030 0.000 0.866 728 R HN 0.360 nan 8.270 nan 0.000 0.446 729 G N -0.269 108.504 108.800 -0.044 0.000 2.572 729 G HA2 0.036 3.996 3.960 0.000 0.000 0.216 729 G HA3 0.036 3.996 3.960 0.000 0.000 0.216 729 G C 0.810 175.674 174.900 -0.061 0.000 1.133 729 G CA 0.521 45.596 45.100 -0.043 0.000 0.791 729 G HN 0.489 nan 8.290 nan 0.000 0.538 730 G N -0.075 108.666 108.800 -0.098 0.000 2.248 730 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 730 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 730 G C 0.077 174.943 174.900 -0.057 0.000 1.085 730 G CA -0.211 44.828 45.100 -0.101 0.000 0.845 730 G HN 0.265 nan 8.290 nan 0.000 0.494 731 I N 0.225 120.772 120.570 -0.037 0.000 2.395 731 I HA 0.210 4.381 4.170 0.000 0.000 0.289 731 I C 1.535 177.648 176.117 -0.006 0.000 1.023 731 I CA -0.144 61.148 61.300 -0.012 0.000 1.350 731 I CB 1.244 39.246 38.000 0.003 0.000 1.409 731 I HN 0.196 nan 8.210 nan 0.000 0.507 732 K N 2.815 123.215 120.400 -0.000 0.000 2.021 732 K HA -0.027 4.294 4.320 0.000 0.000 0.205 732 K C 0.809 177.414 176.600 0.008 0.000 1.047 732 K CA 0.971 57.261 56.287 0.004 0.000 0.943 732 K CB 0.039 32.545 32.500 0.009 0.000 0.725 732 K HN 0.647 nan 8.250 nan 0.000 0.439 733 T N 0.215 114.781 114.554 0.020 0.000 2.876 733 T HA 0.427 4.777 4.350 0.000 0.000 0.289 733 T C -1.521 173.198 174.700 0.033 0.000 1.014 733 T CA -0.748 61.366 62.100 0.023 0.000 0.986 733 T CB 1.765 70.685 68.868 0.086 0.000 1.021 733 T HN -0.088 nan 8.240 nan 0.000 0.458 734 V N 5.976 125.899 119.914 0.014 0.000 2.638 734 V HA 0.688 4.809 4.120 0.000 0.000 0.306 734 V C -1.465 174.659 176.094 0.050 0.000 1.052 734 V CA -0.892 61.426 62.300 0.029 0.000 0.885 734 V CB 1.499 33.330 31.823 0.013 0.000 0.999 734 V HN 0.893 nan 8.190 nan 0.000 0.424 735 L N 7.735 129.001 121.223 0.071 0.000 2.334 735 L HA 0.697 5.037 4.340 0.000 0.000 0.277 735 L C 0.003 176.910 176.870 0.063 0.000 1.075 735 L CA 0.119 55.014 54.840 0.091 0.000 0.804 735 L CB 1.396 43.506 42.059 0.084 0.000 1.174 735 L HN 0.745 nan 8.230 nan 0.000 0.438 736 I N -0.703 119.908 120.570 0.068 0.000 3.006 736 I HA 0.658 4.829 4.170 0.000 0.000 0.306 736 I C -2.778 173.380 176.117 0.068 0.000 1.250 736 I CA -2.564 58.766 61.300 0.050 0.000 0.996 736 I CB 2.492 40.507 38.000 0.024 0.000 1.261 736 I HN 0.285 nan 8.210 nan 0.000 0.442 737 P HA 0.098 nan 4.420 nan 0.000 0.267 737 P C 0.133 177.496 177.300 0.105 0.000 1.205 737 P CA 0.076 63.228 63.100 0.086 0.000 0.765 737 P CB 0.223 31.958 31.700 0.059 0.000 0.828 738 F N 3.929 123.888 119.950 0.015 0.000 2.115 738 F HA -0.255 4.272 4.527 0.000 0.000 0.300 738 F C 1.824 177.630 175.800 0.010 0.000 1.092 738 F CA 1.850 59.859 58.000 0.015 0.000 1.245 738 F CB -0.229 38.778 39.000 0.013 0.000 0.995 738 F HN 0.356 nan 8.300 nan 0.000 0.481 739 E N -0.228 120.040 120.200 0.113 0.000 2.401 739 E HA -0.175 4.176 4.350 0.000 0.000 0.199 739 E C 1.092 177.658 176.600 -0.057 0.000 1.023 739 E CA 0.961 57.376 56.400 0.025 0.000 0.859 739 E CB -0.368 29.376 29.700 0.073 0.000 0.780 739 E HN 0.535 nan 8.360 nan 0.000 0.523 740 N N -0.641 118.018 118.700 -0.067 0.000 2.268 740 N HA 0.048 4.788 4.740 0.000 0.000 0.204 740 N C 0.773 176.217 175.510 -0.111 0.000 1.124 740 N CA -0.085 52.925 53.050 -0.066 0.000 0.838 740 N CB 0.392 38.861 38.487 -0.029 0.000 0.994 740 N HN 0.003 nan 8.380 nan 0.000 0.489 741 K N 0.542 120.819 120.400 -0.205 0.000 2.026 741 K HA -0.027 4.293 4.320 0.000 0.000 0.208 741 K C 1.462 177.970 176.600 -0.152 0.000 1.048 741 K CA 0.872 57.022 56.287 -0.228 0.000 0.929 741 K CB 0.102 32.349 32.500 -0.421 0.000 0.713 741 K HN 0.145 nan 8.250 nan 0.000 0.439 742 R N 1.199 121.617 120.500 -0.138 0.000 2.241 742 R HA -0.118 4.222 4.340 0.000 0.000 0.224 742 R C 1.166 177.426 176.300 -0.066 0.000 1.101 742 R CA 1.214 57.260 56.100 -0.090 0.000 0.995 742 R CB -0.460 29.797 30.300 -0.071 0.000 0.870 742 R HN 0.321 nan 8.270 nan 0.000 0.463 743 D N 0.432 120.793 120.400 -0.066 0.000 2.312 743 D HA -0.021 4.620 4.640 0.000 0.000 0.211 743 D C 1.672 177.945 176.300 -0.046 0.000 0.964 743 D CA 0.418 54.390 54.000 -0.047 0.000 0.877 743 D CB 0.024 40.800 40.800 -0.039 0.000 0.924 743 D HN 0.124 nan 8.370 nan 0.000 0.515 744 L N 0.738 121.926 121.223 -0.057 0.000 2.362 744 L HA -0.078 4.262 4.340 0.000 0.000 0.219 744 L C 2.099 178.941 176.870 -0.046 0.000 1.134 744 L CA 0.802 55.611 54.840 -0.053 0.000 0.807 744 L CB -0.462 41.560 42.059 -0.062 0.000 0.927 744 L HN 0.219 nan 8.230 nan 0.000 0.447 745 E N 0.973 121.147 120.200 -0.044 0.000 2.358 745 E HA -0.209 4.142 4.350 0.000 0.000 0.195 745 E C 1.390 177.970 176.600 -0.033 0.000 1.010 745 E CA 0.860 57.238 56.400 -0.037 0.000 0.856 745 E CB -0.085 29.594 29.700 -0.034 0.000 0.795 745 E HN 0.676 nan 8.360 nan 0.000 0.504 746 E N 0.969 121.149 120.200 -0.033 0.000 2.474 746 E HA 0.080 4.430 4.350 0.000 0.000 0.195 746 E C 0.265 176.846 176.600 -0.032 0.000 1.039 746 E CA -0.295 56.087 56.400 -0.029 0.000 0.881 746 E CB 0.212 29.897 29.700 -0.024 0.000 0.970 746 E HN 0.162 nan 8.360 nan 0.000 0.486 747 I N 3.157 123.704 120.570 -0.038 0.000 2.395 747 I HA 0.236 4.406 4.170 0.000 0.000 0.289 747 I C -2.078 174.006 176.117 -0.055 0.000 1.023 747 I CA -2.796 58.477 61.300 -0.046 0.000 1.350 747 I CB 0.305 38.277 38.000 -0.047 0.000 1.409 747 I HN -0.154 nan 8.210 nan 0.000 0.507 748 P HA 0.003 nan 4.420 nan 0.000 0.264 748 P C 0.126 177.377 177.300 -0.083 0.000 1.179 748 P CA 0.163 63.216 63.100 -0.080 0.000 0.763 748 P CB 0.563 32.197 31.700 -0.111 0.000 0.806 749 D N 1.492 121.853 120.400 -0.065 0.000 2.133 749 D HA -0.216 4.424 4.640 0.000 0.000 0.195 749 D C 1.615 177.878 176.300 -0.061 0.000 0.997 749 D CA 1.518 55.486 54.000 -0.054 0.000 0.840 749 D CB -0.483 40.294 40.800 -0.039 0.000 0.947 749 D HN 0.483 nan 8.370 nan 0.000 0.452 750 N N 1.392 120.043 118.700 -0.081 0.000 2.171 750 N HA -0.140 4.600 4.740 0.000 0.000 0.184 750 N C 2.029 177.473 175.510 -0.110 0.000 1.021 750 N CA 1.951 54.955 53.050 -0.076 0.000 0.854 750 N CB -0.857 37.587 38.487 -0.073 0.000 0.994 750 N HN 0.390 nan 8.380 nan 0.000 0.426 751 V N -0.704 119.068 119.914 -0.235 0.000 2.358 751 V HA -0.083 4.038 4.120 0.000 0.000 0.246 751 V C 2.475 178.527 176.094 -0.069 0.000 1.047 751 V CA 1.229 63.382 62.300 -0.245 0.000 1.035 751 V CB -1.019 30.604 31.823 -0.333 0.000 0.658 751 V HN 0.162 nan 8.190 nan 0.000 0.452 752 I N 1.493 122.020 120.570 -0.072 0.000 2.567 752 I HA 0.000 4.170 4.170 0.000 0.000 0.257 752 I C 2.304 178.401 176.117 -0.033 0.000 1.184 752 I CA 1.467 62.739 61.300 -0.048 0.000 1.451 752 I CB -0.614 37.356 38.000 -0.050 0.000 1.089 752 I HN 0.335 nan 8.210 nan 0.000 0.441 753 A N -0.520 122.284 122.820 -0.026 0.000 1.887 753 A HA -0.131 4.189 4.320 0.000 0.000 0.212 753 A C 2.093 179.683 177.584 0.010 0.000 1.198 753 A CA 1.348 53.379 52.037 -0.010 0.000 0.628 753 A CB -0.918 18.077 19.000 -0.008 0.000 0.847 753 A HN 0.453 nan 8.150 nan 0.000 0.449 754 D N -0.672 119.752 120.400 0.041 0.000 2.178 754 D HA -0.039 4.601 4.640 0.000 0.000 0.201 754 D C 0.539 176.876 176.300 0.063 0.000 0.980 754 D CA 0.691 54.744 54.000 0.089 0.000 0.842 754 D CB -0.057 40.890 40.800 0.245 0.000 0.948 754 D HN 0.389 nan 8.370 nan 0.000 0.472 755 L N 0.057 121.306 121.223 0.043 0.000 2.334 755 L HA 0.333 4.674 4.340 0.000 0.000 0.275 755 L C -0.472 176.370 176.870 -0.047 0.000 1.036 755 L CA -0.854 53.991 54.840 0.008 0.000 0.807 755 L CB 1.583 43.652 42.059 0.016 0.000 1.231 755 L HN -0.145 nan 8.230 nan 0.000 0.438 756 D N 2.678 123.030 120.400 -0.080 0.000 2.493 756 D HA 0.352 4.992 4.640 0.000 0.000 0.235 756 D C -0.361 175.748 176.300 -0.319 0.000 1.117 756 D CA -0.275 53.613 54.000 -0.186 0.000 0.930 756 D CB 0.313 41.030 40.800 -0.140 0.000 1.010 756 D HN 0.229 nan 8.370 nan 0.000 0.514 757 I N 3.035 123.439 120.570 -0.276 0.000 2.474 757 I HA 0.166 4.336 4.170 0.000 0.000 0.287 757 I C 0.166 176.088 176.117 -0.325 0.000 1.048 757 I CA -0.312 60.858 61.300 -0.217 0.000 1.383 757 I CB 0.794 38.732 38.000 -0.104 0.000 1.412 757 I HN 0.314 nan 8.210 nan 0.000 0.531 758 H N 5.720 124.805 119.070 0.025 0.000 2.854 758 H HA 0.314 4.870 4.556 0.000 0.000 0.275 758 H C -2.444 172.918 175.328 0.057 0.000 1.198 758 H CA -2.174 53.897 56.048 0.039 0.000 1.489 758 H CB 0.981 30.765 29.762 0.036 0.000 1.519 758 H HN 0.254 nan 8.280 nan 0.000 0.503 759 P HA -0.051 nan 4.420 nan 0.000 0.265 759 P C -0.022 177.424 177.300 0.244 0.000 1.193 759 P CA 0.079 63.282 63.100 0.172 0.000 0.765 759 P CB 0.915 32.684 31.700 0.115 0.000 0.823 760 V N 0.825 120.864 119.914 0.209 0.000 3.074 760 V HA 0.544 4.664 4.120 0.000 0.000 0.314 760 V C 0.426 176.610 176.094 0.150 0.000 1.117 760 V CA -0.529 61.862 62.300 0.152 0.000 1.014 760 V CB 2.663 34.540 31.823 0.090 0.000 1.057 760 V HN 0.386 nan 8.190 nan 0.000 0.438 761 K N 0.058 120.489 120.400 0.052 0.000 2.474 761 K HA 0.435 4.755 4.320 0.000 0.000 0.202 761 K C 0.506 177.107 176.600 0.001 0.000 1.248 761 K CA -0.237 56.057 56.287 0.012 0.000 0.946 761 K CB 0.861 33.289 32.500 -0.120 0.000 1.102 761 K HN 0.642 nan 8.250 nan 0.000 0.541 762 R N -0.059 120.438 120.500 -0.005 0.000 2.950 762 R HA 0.333 4.673 4.340 0.000 0.000 0.253 762 R C 0.509 176.810 176.300 0.002 0.000 1.168 762 R CA -0.636 55.460 56.100 -0.007 0.000 1.014 762 R CB 0.765 31.052 30.300 -0.021 0.000 1.228 762 R HN -0.120 nan 8.270 nan 0.000 0.487 763 I N 1.654 122.223 120.570 -0.001 0.000 3.030 763 I HA -0.090 4.080 4.170 0.000 0.000 0.270 763 I C 1.657 177.771 176.117 -0.005 0.000 1.211 763 I CA 1.167 62.467 61.300 0.000 0.000 1.479 763 I CB -0.019 37.980 38.000 -0.001 0.000 1.105 763 I HN 0.515 nan 8.210 nan 0.000 0.447 764 E N 0.793 120.987 120.200 -0.010 0.000 2.051 764 E HA -0.258 4.092 4.350 0.000 0.000 0.192 764 E C 1.806 178.397 176.600 -0.016 0.000 0.991 764 E CA 1.607 57.998 56.400 -0.014 0.000 0.799 764 E CB -0.623 29.067 29.700 -0.018 0.000 0.748 764 E HN 0.620 nan 8.360 nan 0.000 0.449 765 E N 1.176 121.367 120.200 -0.015 0.000 2.012 765 E HA -0.139 4.211 4.350 0.000 0.000 0.197 765 E C 2.411 179.004 176.600 -0.012 0.000 1.007 765 E CA 1.464 57.853 56.400 -0.018 0.000 0.816 765 E CB -0.299 29.395 29.700 -0.011 0.000 0.762 765 E HN -0.007 nan 8.360 nan 0.000 0.451 766 V N 1.892 121.807 119.914 0.001 0.000 2.252 766 V HA -0.335 3.785 4.120 0.000 0.000 0.255 766 V C 2.416 178.510 176.094 -0.000 0.000 1.071 766 V CA 1.928 64.233 62.300 0.008 0.000 1.050 766 V CB -0.661 31.170 31.823 0.014 0.000 0.654 766 V HN 0.289 nan 8.190 nan 0.000 0.448 767 L N 0.177 121.396 121.223 -0.006 0.000 2.046 767 L HA -0.172 4.168 4.340 0.000 0.000 0.208 767 L C 2.816 179.678 176.870 -0.014 0.000 1.077 767 L CA 2.174 57.008 54.840 -0.010 0.000 0.747 767 L CB -1.156 40.895 42.059 -0.013 0.000 0.896 767 L HN 0.643 nan 8.230 nan 0.000 0.432 768 T N -2.102 112.442 114.554 -0.018 0.000 2.777 768 T HA -0.154 4.197 4.350 0.000 0.000 0.266 768 T C 1.895 176.580 174.700 -0.026 0.000 1.040 768 T CA 0.850 62.936 62.100 -0.023 0.000 1.141 768 T CB -0.483 68.369 68.868 -0.028 0.000 0.868 768 T HN 0.189 nan 8.240 nan 0.000 0.444 769 L N 0.562 121.767 121.223 -0.030 0.000 2.093 769 L HA 0.114 4.455 4.340 0.000 0.000 0.208 769 L C 3.153 180.016 176.870 -0.011 0.000 1.085 769 L CA 1.254 56.072 54.840 -0.035 0.000 0.755 769 L CB -0.507 41.525 42.059 -0.045 0.000 0.904 769 L HN 0.430 nan 8.230 nan 0.000 0.435 770 A N -0.801 122.017 122.820 -0.002 0.000 1.997 770 A HA 0.173 4.493 4.320 0.000 0.000 0.212 770 A C 1.142 178.727 177.584 0.001 0.000 1.178 770 A CA -0.015 52.026 52.037 0.006 0.000 0.698 770 A CB -0.081 18.925 19.000 0.010 0.000 0.842 770 A HN 0.187 nan 8.150 nan 0.000 0.458 771 L N -0.147 121.073 121.223 -0.005 0.000 2.417 771 L HA 0.150 4.490 4.340 0.000 0.000 0.268 771 L C 1.468 178.334 176.870 -0.007 0.000 1.158 771 L CA -0.389 54.446 54.840 -0.007 0.000 0.819 771 L CB 0.825 42.877 42.059 -0.011 0.000 1.112 771 L HN 0.323 nan 8.230 nan 0.000 0.458 772 Q N 1.547 121.343 119.800 -0.006 0.000 2.369 772 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 772 Q C 0.632 176.629 176.000 -0.006 0.000 0.963 772 Q CA 1.648 57.448 55.803 -0.005 0.000 0.894 772 Q CB 0.156 28.892 28.738 -0.003 0.000 0.965 772 Q HN 0.692 nan 8.270 nan 0.000 0.475 773 N N -1.032 117.663 118.700 -0.008 0.000 2.160 773 N HA 0.130 4.870 4.740 0.000 0.000 0.226 773 N C -0.719 174.784 175.510 -0.011 0.000 1.256 773 N CA -0.178 52.867 53.050 -0.009 0.000 0.890 773 N CB 0.924 39.406 38.487 -0.009 0.000 1.116 773 N HN -0.024 nan 8.380 nan 0.000 0.517 774 E N 0.000 120.193 120.200 -0.012 0.000 2.725 774 E HA 0.000 4.350 4.350 0.000 0.000 0.291 774 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 774 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 774 E HN 0.000 nan 8.360 nan 0.000 0.440