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_C DATA FIRST_RESID 594 DATA SEQUENCE RVGQVTGLAW TEVGGDLLTI ETAcVPGKGK LTYTGSLGEV MQESIQAALT DATA SEQUENCE VVRARAEKLG INPDFYEKRD IHVHVPEGAT PKDGPAAGIA MCTALVScLT DATA SEQUENCE GNPVRADVAM TGEITLRGQV LPIGGLKEKL LAAHRGGIKT VLIPFENKRD DATA SEQUENCE LEEIPDNVIA DLDIHPVKRI EEVLTLALQN EP 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 594 R HA 0.000 nan 4.340 nan 0.000 0.208 594 R C 0.000 176.310 176.300 0.016 0.000 0.893 594 R CA 0.000 56.108 56.100 0.014 0.000 0.921 594 R CB 0.000 nan 30.300 nan 0.000 0.687 595 V N 0.859 120.778 119.914 0.009 0.000 2.567 595 V HA 0.789 4.909 4.120 -0.000 0.000 0.298 595 V C 0.153 176.249 176.094 0.004 0.000 1.047 595 V CA -0.910 61.395 62.300 0.008 0.000 0.880 595 V CB 1.503 33.327 31.823 0.001 0.000 1.009 595 V HN 0.669 nan 8.190 nan 0.000 0.429 596 G N 2.818 111.622 108.800 0.007 0.000 2.377 596 G HA2 0.615 4.575 3.960 -0.000 0.000 0.299 596 G HA3 0.615 4.575 3.960 -0.000 0.000 0.299 596 G C -0.865 174.037 174.900 0.004 0.000 1.150 596 G CA -0.331 44.770 45.100 0.002 0.000 0.847 596 G HN 0.657 nan 8.290 nan 0.000 0.501 597 Q N 0.824 120.624 119.800 -0.000 0.000 2.304 597 Q HA 0.583 4.923 4.340 -0.000 0.000 0.270 597 Q C -1.460 174.538 176.000 -0.003 0.000 1.035 597 Q CA -0.558 55.245 55.803 -0.000 0.000 0.781 597 Q CB 2.331 31.069 28.738 -0.000 0.000 1.261 597 Q HN 0.397 nan 8.270 nan 0.000 0.444 598 V N 2.148 122.060 119.914 -0.003 0.000 2.789 598 V HA 0.472 4.592 4.120 -0.000 0.000 0.311 598 V C -0.332 175.759 176.094 -0.005 0.000 1.073 598 V CA -0.845 61.452 62.300 -0.004 0.000 0.921 598 V CB 1.990 33.812 31.823 -0.003 0.000 1.009 598 V HN 0.840 nan 8.190 nan 0.000 0.426 599 T N 2.528 117.079 114.554 -0.005 0.000 2.738 599 T HA 0.671 5.021 4.350 -0.000 0.000 0.298 599 T C 0.293 174.992 174.700 -0.002 0.000 0.962 599 T CA 0.268 62.365 62.100 -0.005 0.000 0.972 599 T CB 0.256 69.120 68.868 -0.006 0.000 0.928 599 T HN 1.037 nan 8.240 nan 0.000 0.474 600 G N 3.534 112.333 108.800 -0.002 0.000 2.601 600 G HA2 0.736 4.696 3.960 -0.000 0.000 0.317 600 G HA3 0.736 4.696 3.960 -0.000 0.000 0.317 600 G C -1.211 173.692 174.900 0.005 0.000 1.246 600 G CA -1.028 44.075 45.100 0.004 0.000 1.012 600 G HN 0.813 nan 8.290 nan 0.000 0.494 601 L N -0.066 121.165 121.223 0.013 0.000 2.409 601 L HA 0.766 5.106 4.340 -0.000 0.000 0.272 601 L C 0.040 176.928 176.870 0.030 0.000 0.980 601 L CA -0.678 54.171 54.840 0.015 0.000 0.826 601 L CB 1.843 43.914 42.059 0.020 0.000 1.268 601 L HN 0.830 nan 8.230 nan 0.000 0.407 602 A N 1.779 124.619 122.820 0.033 0.000 2.536 602 A HA 0.520 4.840 4.320 -0.000 0.000 0.293 602 A C -2.460 175.183 177.584 0.098 0.000 1.119 602 A CA -0.621 51.463 52.037 0.079 0.000 0.654 602 A CB 0.735 19.781 19.000 0.076 0.000 1.291 602 A HN 0.701 nan 8.150 nan 0.000 0.439 603 W N 1.859 123.153 121.300 -0.009 0.000 2.304 603 W HA 0.499 5.159 4.660 -0.000 0.000 0.313 603 W C 0.505 177.019 176.519 -0.009 0.000 1.323 603 W CA 1.449 58.789 57.345 -0.008 0.000 1.223 603 W CB 0.930 30.386 29.460 -0.007 0.000 1.237 603 W HN 0.968 nan 8.180 nan 0.000 0.535 604 T N 1.211 115.223 114.554 -0.903 0.000 2.907 604 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 604 T C 0.691 174.496 174.700 -1.492 0.000 1.066 604 T CA -0.715 60.885 62.100 -0.834 0.000 1.012 604 T CB 1.750 70.372 68.868 -0.410 0.000 1.184 604 T HN 0.636 nan 8.240 nan 0.000 0.522 605 E N -0.222 119.466 120.200 -0.853 0.000 2.171 605 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 605 E C 1.628 177.957 176.600 -0.452 0.000 0.997 605 E CA 1.285 57.342 56.400 -0.571 0.000 0.810 605 E CB -0.124 29.466 29.700 -0.183 0.000 0.738 605 E HN 0.547 nan 8.360 nan 0.000 0.467 606 V N -0.226 119.445 119.914 -0.405 0.000 3.461 606 V HA 0.135 4.255 4.120 -0.000 0.000 0.267 606 V C 0.945 176.854 176.094 -0.309 0.000 1.186 606 V CA 0.725 62.866 62.300 -0.265 0.000 1.154 606 V CB -0.402 31.308 31.823 -0.187 0.000 0.802 606 V HN 0.475 nan 8.190 nan 0.000 0.474 607 G N -0.458 108.002 108.800 -0.566 0.000 2.462 607 G HA2 0.196 4.156 3.960 -0.000 0.000 0.685 607 G HA3 0.196 4.156 3.960 -0.000 0.000 0.685 607 G C 0.049 174.706 174.900 -0.405 0.000 1.295 607 G CA -0.687 44.112 45.100 -0.500 0.000 0.941 607 G HN 0.836 nan 8.290 nan 0.000 0.554 608 G N 0.299 108.988 108.800 -0.184 0.000 2.138 608 G HA2 0.427 4.387 3.960 -0.000 0.000 0.263 608 G HA3 0.427 4.387 3.960 -0.000 0.000 0.263 608 G C -0.140 174.710 174.900 -0.083 0.000 1.103 608 G CA 1.321 46.382 45.100 -0.065 0.000 1.014 608 G HN 0.783 nan 8.290 nan 0.000 0.418 609 D N 0.982 121.328 120.400 -0.091 0.000 2.566 609 D HA 0.383 5.022 4.640 -0.000 0.000 0.254 609 D C -0.556 175.718 176.300 -0.044 0.000 1.090 609 D CA -0.829 53.126 54.000 -0.075 0.000 1.034 609 D CB 1.860 42.594 40.800 -0.111 0.000 1.434 609 D HN 0.194 nan 8.370 nan 0.000 0.509 610 L N 1.815 123.017 121.223 -0.034 0.000 2.315 610 L HA 0.406 4.745 4.340 -0.000 0.000 0.283 610 L C -1.070 175.782 176.870 -0.030 0.000 1.089 610 L CA 0.212 55.039 54.840 -0.022 0.000 0.833 610 L CB -0.247 41.804 42.059 -0.014 0.000 1.170 610 L HN 0.266 nan 8.230 nan 0.000 0.442 611 L N 4.266 125.473 121.223 -0.026 0.000 2.342 611 L HA 0.521 4.860 4.340 -0.000 0.000 0.271 611 L C 0.083 176.937 176.870 -0.026 0.000 1.008 611 L CA -0.657 54.163 54.840 -0.033 0.000 0.818 611 L CB 1.947 43.985 42.059 -0.035 0.000 1.296 611 L HN 0.437 nan 8.230 nan 0.000 0.427 612 T N 3.298 117.833 114.554 -0.032 0.000 2.832 612 T HA 0.436 4.786 4.350 -0.000 0.000 0.313 612 T C -0.070 174.612 174.700 -0.030 0.000 1.035 612 T CA -0.321 61.765 62.100 -0.024 0.000 0.950 612 T CB 0.014 68.871 68.868 -0.018 0.000 0.984 612 T HN 0.123 nan 8.240 nan 0.000 0.486 613 I N 3.874 124.432 120.570 -0.020 0.000 2.396 613 I HA 0.184 4.353 4.170 -0.000 0.000 0.289 613 I C 0.793 176.909 176.117 -0.001 0.000 1.056 613 I CA 0.088 61.380 61.300 -0.014 0.000 1.365 613 I CB 0.454 38.452 38.000 -0.003 0.000 1.407 613 I HN 0.529 nan 8.210 nan 0.000 0.509 614 E N 3.997 124.201 120.200 0.006 0.000 2.221 614 E HA 0.714 5.063 4.350 -0.000 0.000 0.268 614 E C -0.836 175.785 176.600 0.034 0.000 0.933 614 E CA -0.855 55.557 56.400 0.020 0.000 0.809 614 E CB 1.934 31.652 29.700 0.031 0.000 1.190 614 E HN 0.426 nan 8.360 nan 0.000 0.406 615 T N 0.944 115.515 114.554 0.029 0.000 3.293 615 T HA 0.443 4.792 4.350 -0.000 0.000 0.320 615 T C -1.134 173.592 174.700 0.044 0.000 0.995 615 T CA -0.621 61.510 62.100 0.053 0.000 1.041 615 T CB 1.321 70.227 68.868 0.063 0.000 1.058 615 T HN 0.543 nan 8.240 nan 0.000 0.453 616 A N 1.514 124.368 122.820 0.057 0.000 2.303 616 A HA 0.697 5.017 4.320 -0.000 0.000 0.317 616 A C 0.620 178.266 177.584 0.105 0.000 1.149 616 A CA -0.730 51.343 52.037 0.061 0.000 0.822 616 A CB 0.168 19.198 19.000 0.049 0.000 1.131 616 A HN 1.216 nan 8.150 nan 0.000 0.493 617 c N 1.605 120.257 118.600 0.087 0.000 3.471 617 c HA 0.580 5.150 4.570 -0.000 0.000 0.191 617 c C 0.195 174.340 174.090 0.092 0.000 1.480 617 c CA -0.466 55.930 56.329 0.111 0.000 1.281 617 c CB -1.852 40.712 42.510 0.090 0.000 1.898 617 c HN 0.960 nan 8.230 nan 0.000 0.533 618 V N -2.001 117.964 119.914 0.084 0.000 3.336 618 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 618 V C -2.138 173.994 176.094 0.063 0.000 1.073 618 V CA -1.817 60.520 62.300 0.062 0.000 1.074 618 V CB 0.309 32.162 31.823 0.049 0.000 1.161 618 V HN 0.438 nan 8.190 nan 0.000 0.460 619 P HA 0.457 nan 4.420 nan 0.000 0.268 619 P C 0.004 177.314 177.300 0.017 0.000 1.205 619 P CA 0.777 63.898 63.100 0.035 0.000 0.771 619 P CB 0.943 32.657 31.700 0.025 0.000 0.858 620 G N 2.227 111.026 108.800 -0.001 0.000 2.494 620 G HA2 0.258 4.217 3.960 -0.000 0.000 0.308 620 G HA3 0.258 4.217 3.960 -0.000 0.000 0.308 620 G C -0.250 174.606 174.900 -0.073 0.000 1.263 620 G CA -0.461 44.618 45.100 -0.035 0.000 0.840 620 G HN 0.220 nan 8.290 nan 0.000 0.479 621 K N -0.200 120.131 120.400 -0.115 0.000 2.358 621 K HA 0.360 4.680 4.320 -0.000 0.000 0.200 621 K C 1.019 177.449 176.600 -0.283 0.000 1.030 621 K CA 0.566 56.762 56.287 -0.153 0.000 1.097 621 K CB 1.165 33.596 32.500 -0.116 0.000 0.862 621 K HN 1.771 nan 8.250 nan 0.000 0.534 622 G N 2.057 110.617 108.800 -0.399 0.000 2.237 622 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.153 622 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.153 622 G C -0.475 173.976 174.900 -0.747 0.000 1.039 622 G CA -0.426 44.126 45.100 -0.913 0.000 0.719 622 G HN 0.122 nan 8.290 nan 0.000 0.491 623 K N 0.313 120.524 120.400 -0.314 0.000 2.185 623 K HA 0.768 5.088 4.320 -0.000 0.000 0.269 623 K C -0.130 176.485 176.600 0.025 0.000 0.987 623 K CA -0.996 55.221 56.287 -0.116 0.000 0.865 623 K CB 1.119 33.561 32.500 -0.096 0.000 1.090 623 K HN 0.396 nan 8.250 nan 0.000 0.450 624 L N 3.601 124.894 121.223 0.116 0.000 2.264 624 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 624 L C -1.071 175.765 176.870 -0.056 0.000 1.044 624 L CA 0.472 55.408 54.840 0.160 0.000 0.807 624 L CB 1.475 43.698 42.059 0.273 0.000 1.192 624 L HN 0.704 nan 8.230 nan 0.000 0.425 625 T N 4.984 119.489 114.554 -0.081 0.000 2.841 625 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 625 T C -1.529 173.083 174.700 -0.147 0.000 1.000 625 T CA -0.137 61.764 62.100 -0.332 0.000 0.977 625 T CB 1.069 69.663 68.868 -0.456 0.000 0.979 625 T HN 0.432 nan 8.240 nan 0.000 0.446 626 Y N -0.510 119.805 120.300 0.024 0.000 2.433 626 Y HA 0.765 5.314 4.550 -0.000 0.000 0.337 626 Y C -0.131 175.872 175.900 0.172 0.000 1.026 626 Y CA -1.321 56.879 58.100 0.166 0.000 1.037 626 Y CB 0.821 39.359 38.460 0.131 0.000 1.245 626 Y HN 0.721 nan 8.280 nan 0.000 0.443 627 T N -1.679 113.167 114.554 0.487 0.000 2.838 627 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 627 T C 0.275 175.175 174.700 0.333 0.000 1.113 627 T CA -0.808 61.540 62.100 0.413 0.000 1.008 627 T CB 1.360 70.499 68.868 0.452 0.000 1.259 627 T HN 2.000 nan 8.240 nan 0.000 0.520 628 G N -0.049 108.893 108.800 0.237 0.000 2.247 628 G HA2 0.155 4.115 3.960 -0.000 0.000 0.111 628 G HA3 0.155 4.115 3.960 -0.000 0.000 0.111 628 G C 0.199 175.132 174.900 0.054 0.000 1.045 628 G CA 0.014 45.140 45.100 0.043 0.000 0.715 628 G HN 1.710 nan 8.290 nan 0.000 0.485 629 S N -1.190 114.569 115.700 0.098 0.000 3.550 629 S HA -0.198 4.272 4.470 -0.000 0.000 0.372 629 S C 0.718 175.372 174.600 0.090 0.000 0.966 629 S CA 1.233 59.484 58.200 0.086 0.000 1.229 629 S CB -1.326 61.912 63.200 0.064 0.000 0.917 629 S HN 1.074 nan 8.310 nan 0.000 0.496 630 L N 0.927 122.213 121.223 0.105 0.000 2.292 630 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 630 L C 1.273 178.198 176.870 0.091 0.000 1.065 630 L CA -0.565 54.331 54.840 0.094 0.000 0.806 630 L CB 0.582 42.694 42.059 0.087 0.000 1.175 630 L HN 0.374 nan 8.230 nan 0.000 0.431 631 G N 1.200 110.049 108.800 0.082 0.000 2.599 631 G HA2 0.163 4.123 3.960 -0.000 0.000 0.264 631 G HA3 0.163 4.123 3.960 -0.000 0.000 0.264 631 G C 0.700 175.616 174.900 0.027 0.000 1.200 631 G CA -0.399 44.736 45.100 0.059 0.000 0.896 631 G HN 0.862 nan 8.290 nan 0.000 0.536 632 E N -0.432 119.778 120.200 0.016 0.000 2.110 632 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 632 E C 2.481 179.061 176.600 -0.032 0.000 0.988 632 E CA 1.070 57.471 56.400 0.001 0.000 0.804 632 E CB -0.342 29.363 29.700 0.009 0.000 0.745 632 E HN 0.209 nan 8.360 nan 0.000 0.458 633 V N 1.770 121.664 119.914 -0.033 0.000 2.407 633 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 633 V C 2.470 178.532 176.094 -0.054 0.000 1.055 633 V CA 2.047 64.321 62.300 -0.044 0.000 1.049 633 V CB -0.460 31.335 31.823 -0.048 0.000 0.662 633 V HN 0.282 nan 8.190 nan 0.000 0.455 634 M N -0.598 118.976 119.600 -0.044 0.000 2.254 634 M HA -0.186 4.294 4.480 -0.000 0.000 0.265 634 M C 2.259 178.472 176.300 -0.145 0.000 1.066 634 M CA 1.617 56.885 55.300 -0.054 0.000 1.123 634 M CB -0.069 32.528 32.600 -0.005 0.000 1.388 634 M HN 0.346 nan 8.290 nan 0.000 0.425 635 Q N -0.040 119.639 119.800 -0.202 0.000 2.119 635 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 635 Q C 1.730 177.470 176.000 -0.433 0.000 0.972 635 Q CA 1.564 57.068 55.803 -0.498 0.000 0.847 635 Q CB -0.155 28.340 28.738 -0.405 0.000 0.903 635 Q HN 0.632 nan 8.270 nan 0.000 0.433 636 E N 0.627 120.706 120.200 -0.202 0.000 2.204 636 E HA -0.137 4.212 4.350 -0.000 0.000 0.194 636 E C 2.150 178.687 176.600 -0.105 0.000 0.989 636 E CA 1.266 57.593 56.400 -0.121 0.000 0.824 636 E CB -0.005 29.658 29.700 -0.061 0.000 0.756 636 E HN 0.319 nan 8.360 nan 0.000 0.477 637 S N 0.660 116.297 115.700 -0.106 0.000 2.453 637 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 637 S C 1.995 176.549 174.600 -0.076 0.000 1.005 637 S CA 0.415 58.572 58.200 -0.071 0.000 0.949 637 S CB -0.312 62.858 63.200 -0.051 0.000 0.774 637 S HN 0.168 nan 8.310 nan 0.000 0.510 638 I N 1.583 122.072 120.570 -0.134 0.000 2.233 638 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 638 I C 2.959 179.046 176.117 -0.050 0.000 1.093 638 I CA 1.251 62.489 61.300 -0.103 0.000 1.380 638 I CB -0.535 37.343 38.000 -0.205 0.000 1.067 638 I HN 0.356 nan 8.210 nan 0.000 0.413 639 Q N 0.924 120.681 119.800 -0.072 0.000 2.096 639 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 639 Q C 2.443 178.434 176.000 -0.016 0.000 0.982 639 Q CA 1.900 57.700 55.803 -0.004 0.000 0.850 639 Q CB -0.340 28.404 28.738 0.011 0.000 0.901 639 Q HN 0.570 nan 8.270 nan 0.000 0.422 640 A N 1.045 123.849 122.820 -0.027 0.000 1.930 640 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 640 A C 2.293 179.868 177.584 -0.016 0.000 1.175 640 A CA 1.454 53.479 52.037 -0.020 0.000 0.627 640 A CB -0.686 18.302 19.000 -0.021 0.000 0.815 640 A HN 0.393 nan 8.150 nan 0.000 0.443 641 A N -0.722 122.089 122.820 -0.015 0.000 1.969 641 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 641 A C 2.084 179.668 177.584 -0.000 0.000 1.169 641 A CA 1.632 53.665 52.037 -0.006 0.000 0.635 641 A CB -0.448 18.550 19.000 -0.003 0.000 0.810 641 A HN 0.609 nan 8.150 nan 0.000 0.445 642 L N -0.575 120.646 121.223 -0.003 0.000 2.049 642 L HA -0.031 4.309 4.340 -0.000 0.000 0.203 642 L C 2.360 179.212 176.870 -0.031 0.000 1.074 642 L CA 2.744 57.578 54.840 -0.011 0.000 0.749 642 L CB -1.208 40.825 42.059 -0.043 0.000 0.907 642 L HN 0.303 nan 8.230 nan 0.000 0.439 643 T N -0.732 113.793 114.554 -0.048 0.000 2.822 643 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 643 T C 1.952 176.644 174.700 -0.013 0.000 1.064 643 T CA 1.597 63.670 62.100 -0.044 0.000 1.131 643 T CB -0.396 68.451 68.868 -0.034 0.000 0.858 643 T HN 0.222 nan 8.240 nan 0.000 0.483 644 V N 0.716 120.627 119.914 -0.005 0.000 2.379 644 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 644 V C 2.603 178.706 176.094 0.014 0.000 1.044 644 V CA 1.165 63.467 62.300 0.003 0.000 1.036 644 V CB -0.589 31.233 31.823 -0.001 0.000 0.664 644 V HN 0.321 nan 8.190 nan 0.000 0.453 645 V N 0.098 120.025 119.914 0.022 0.000 2.307 645 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 645 V C 2.596 178.749 176.094 0.099 0.000 1.045 645 V CA 2.053 64.373 62.300 0.034 0.000 1.024 645 V CB -0.790 31.045 31.823 0.019 0.000 0.651 645 V HN 0.468 nan 8.190 nan 0.000 0.449 646 R N 0.360 120.940 120.500 0.133 0.000 2.105 646 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 646 R C 2.264 178.616 176.300 0.087 0.000 1.135 646 R CA 1.497 57.693 56.100 0.159 0.000 0.967 646 R CB -0.543 29.752 30.300 -0.009 0.000 0.861 646 R HN 0.538 nan 8.270 nan 0.000 0.442 647 A N 0.783 123.630 122.820 0.044 0.000 2.119 647 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 647 A C 1.488 179.092 177.584 0.033 0.000 1.152 647 A CA 0.697 52.752 52.037 0.029 0.000 0.708 647 A CB 0.085 19.093 19.000 0.012 0.000 0.805 647 A HN 0.184 nan 8.150 nan 0.000 0.460 648 R N -1.164 119.359 120.500 0.039 0.000 2.596 648 R HA 0.386 4.726 4.340 -0.000 0.000 0.369 648 R C 1.665 177.986 176.300 0.036 0.000 1.042 648 R CA 0.435 56.552 56.100 0.028 0.000 1.120 648 R CB 0.112 30.419 30.300 0.012 0.000 1.353 648 R HN 0.371 nan 8.270 nan 0.000 0.564 649 A N 2.823 125.687 122.820 0.074 0.000 1.883 649 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 649 A C 2.086 179.699 177.584 0.049 0.000 1.339 649 A CA 2.361 54.456 52.037 0.097 0.000 0.692 649 A CB -0.493 18.626 19.000 0.199 0.000 0.845 649 A HN 0.589 nan 8.150 nan 0.000 0.467 650 E N -0.476 119.756 120.200 0.052 0.000 2.152 650 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 650 E C 1.872 178.481 176.600 0.014 0.000 0.983 650 E CA 1.151 57.571 56.400 0.032 0.000 0.818 650 E CB -0.305 29.416 29.700 0.035 0.000 0.758 650 E HN 0.669 nan 8.360 nan 0.000 0.467 651 K N 0.834 121.241 120.400 0.013 0.000 2.103 651 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 651 K C 1.924 178.521 176.600 -0.005 0.000 1.048 651 K CA 1.171 57.460 56.287 0.004 0.000 0.930 651 K CB -0.162 32.340 32.500 0.003 0.000 0.716 651 K HN 0.217 nan 8.250 nan 0.000 0.444 652 L N 0.217 121.435 121.223 -0.009 0.000 2.627 652 L HA 0.077 4.417 4.340 -0.000 0.000 0.233 652 L C 0.919 177.771 176.870 -0.031 0.000 1.144 652 L CA 0.205 55.031 54.840 -0.024 0.000 0.892 652 L CB -0.294 41.743 42.059 -0.036 0.000 1.039 652 L HN 0.423 nan 8.230 nan 0.000 0.442 653 G N 1.095 109.884 108.800 -0.018 0.000 2.160 653 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 653 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 653 G C 0.106 174.989 174.900 -0.029 0.000 1.008 653 G CA -0.018 45.072 45.100 -0.018 0.000 0.724 653 G HN 0.350 nan 8.290 nan 0.000 0.514 654 I N 0.420 120.969 120.570 -0.035 0.000 2.377 654 I HA 0.183 4.353 4.170 -0.000 0.000 0.293 654 I C 0.826 176.957 176.117 0.023 0.000 0.987 654 I CA -0.783 60.478 61.300 -0.065 0.000 1.185 654 I CB 1.544 39.433 38.000 -0.184 0.000 1.341 654 I HN 0.242 nan 8.210 nan 0.000 0.455 655 N N 8.770 127.500 118.700 0.050 0.000 2.418 655 N HA 0.050 4.789 4.740 -0.000 0.000 0.277 655 N C -2.162 173.488 175.510 0.233 0.000 1.317 655 N CA -1.076 52.045 53.050 0.117 0.000 0.922 655 N CB 0.625 39.179 38.487 0.113 0.000 1.194 655 N HN 0.299 nan 8.380 nan 0.000 0.485 656 P HA 0.023 nan 4.420 nan 0.000 0.270 656 P C -0.583 176.817 177.300 0.167 0.000 1.227 656 P CA 0.324 63.551 63.100 0.211 0.000 0.788 656 P CB 0.395 32.164 31.700 0.115 0.000 0.926 657 D N -1.635 118.812 120.400 0.078 0.000 3.041 657 D HA -0.221 4.419 4.640 -0.000 0.000 0.220 657 D C 0.607 176.913 176.300 0.011 0.000 1.157 657 D CA 1.178 55.178 54.000 0.001 0.000 0.876 657 D CB -2.347 38.468 40.800 0.026 0.000 1.107 657 D HN 0.538 nan 8.370 nan 0.000 0.422 658 F N -1.397 118.606 119.950 0.090 0.000 2.293 658 F HA 0.047 4.574 4.527 0.000 0.000 0.297 658 F C 2.033 177.916 175.800 0.137 0.000 1.089 658 F CA 0.355 58.410 58.000 0.091 0.000 1.377 658 F CB -0.782 38.269 39.000 0.086 0.000 1.051 658 F HN 0.136 nan 8.300 nan 0.000 0.511 659 Y N 1.301 120.878 120.300 -1.205 0.000 2.680 659 Y HA -0.060 4.490 4.550 -0.000 0.000 0.303 659 Y C 2.190 177.908 175.900 -0.303 0.000 1.166 659 Y CA 0.714 58.340 58.100 -0.789 0.000 1.344 659 Y CB -0.217 37.725 38.460 -0.862 0.000 1.002 659 Y HN 0.375 nan 8.280 nan 0.000 0.537 660 E N 0.718 120.795 120.200 -0.205 0.000 2.340 660 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 660 E C 1.054 177.585 176.600 -0.114 0.000 0.996 660 E CA 0.509 56.816 56.400 -0.155 0.000 0.869 660 E CB 0.243 29.894 29.700 -0.082 0.000 0.835 660 E HN 0.501 nan 8.360 nan 0.000 0.493 661 K N -0.406 119.960 120.400 -0.056 0.000 2.592 661 K HA 0.333 4.652 4.320 -0.000 0.000 0.203 661 K C -0.063 176.552 176.600 0.026 0.000 1.070 661 K CA -0.526 55.754 56.287 -0.012 0.000 1.062 661 K CB 0.925 33.438 32.500 0.022 0.000 0.814 661 K HN -0.199 nan 8.250 nan 0.000 0.502 662 R N 0.861 121.373 120.500 0.021 0.000 2.771 662 R HA 0.379 4.719 4.340 -0.000 0.000 0.274 662 R C -1.478 174.841 176.300 0.032 0.000 0.987 662 R CA -0.652 55.508 56.100 0.100 0.000 0.908 662 R CB 1.891 32.376 30.300 0.309 0.000 1.213 662 R HN 0.091 nan 8.270 nan 0.000 0.468 663 D N 1.166 121.610 120.400 0.072 0.000 2.342 663 D HA 0.568 5.208 4.640 -0.000 0.000 0.243 663 D C -0.369 176.030 176.300 0.164 0.000 1.019 663 D CA -0.349 53.688 54.000 0.062 0.000 0.864 663 D CB 1.861 42.678 40.800 0.028 0.000 1.315 663 D HN 0.288 nan 8.370 nan 0.000 0.468 664 I N 1.872 122.566 120.570 0.208 0.000 2.499 664 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 664 I C -1.046 175.222 176.117 0.252 0.000 1.048 664 I CA -0.733 60.718 61.300 0.252 0.000 1.062 664 I CB 1.922 40.118 38.000 0.327 0.000 1.238 664 I HN 0.225 nan 8.210 nan 0.000 0.426 665 H N 6.421 125.564 119.070 0.122 0.000 2.727 665 H HA 0.539 5.095 4.556 -0.000 0.000 0.330 665 H C -1.642 173.772 175.328 0.143 0.000 0.986 665 H CA -0.760 55.356 56.048 0.113 0.000 1.251 665 H CB 1.623 31.426 29.762 0.068 0.000 1.493 665 H HN 0.218 nan 8.280 nan 0.000 0.515 666 V N 6.509 126.733 119.914 0.517 0.000 2.347 666 V HA 0.215 4.334 4.120 -0.000 0.000 0.280 666 V C -0.252 176.049 176.094 0.345 0.000 1.021 666 V CA -0.632 61.854 62.300 0.310 0.000 0.847 666 V CB 0.728 32.714 31.823 0.271 0.000 0.990 666 V HN 0.793 nan 8.190 nan 0.000 0.444 667 H N 3.573 122.655 119.070 0.020 0.000 2.589 667 H HA 0.670 5.225 4.556 -0.000 0.000 0.351 667 H C -1.124 174.213 175.328 0.015 0.000 1.074 667 H CA -0.573 55.477 56.048 0.005 0.000 1.203 667 H CB 2.029 31.680 29.762 -0.186 0.000 1.558 667 H HN 0.382 nan 8.280 nan 0.000 0.522 668 V N 7.802 127.449 119.914 -0.446 0.000 2.275 668 V HA 0.284 4.404 4.120 -0.000 0.000 0.272 668 V C -2.202 173.598 176.094 -0.489 0.000 1.028 668 V CA -1.844 60.262 62.300 -0.324 0.000 0.810 668 V CB 0.460 32.197 31.823 -0.144 0.000 1.043 668 V HN 0.814 nan 8.190 nan 0.000 0.453 669 P HA -0.012 nan 4.420 nan 0.000 0.266 669 P C 0.254 177.486 177.300 -0.113 0.000 1.180 669 P CA 0.771 63.760 63.100 -0.186 0.000 0.765 669 P CB 0.250 31.927 31.700 -0.039 0.000 0.806 670 E N 0.749 120.926 120.200 -0.039 0.000 2.312 670 E HA -0.102 4.248 4.350 -0.000 0.000 0.283 670 E C 1.192 177.780 176.600 -0.020 0.000 1.066 670 E CA 0.868 57.254 56.400 -0.024 0.000 0.817 670 E CB -1.904 27.768 29.700 -0.047 0.000 1.304 670 E HN 0.739 nan 8.360 nan 0.000 0.407 671 G N 0.530 109.348 108.800 0.031 0.000 2.499 671 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.221 671 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.221 671 G C 1.396 176.332 174.900 0.061 0.000 1.109 671 G CA 1.217 46.365 45.100 0.080 0.000 0.749 671 G HN 0.507 nan 8.290 nan 0.000 0.568 672 A N -0.493 122.350 122.820 0.038 0.000 2.081 672 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 672 A C 1.406 178.997 177.584 0.011 0.000 1.158 672 A CA 0.778 52.832 52.037 0.029 0.000 0.724 672 A CB -0.002 19.010 19.000 0.021 0.000 0.826 672 A HN 0.193 nan 8.150 nan 0.000 0.463 673 T N 3.331 117.880 114.554 -0.009 0.000 2.752 673 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 673 T C -2.643 172.042 174.700 -0.025 0.000 0.923 673 T CA -0.776 61.303 62.100 -0.035 0.000 1.112 673 T CB 0.845 69.671 68.868 -0.069 0.000 0.884 673 T HN 0.095 nan 8.240 nan 0.000 0.525 674 P HA 0.189 nan 4.420 nan 0.000 0.266 674 P C -0.324 176.998 177.300 0.037 0.000 1.195 674 P CA -0.047 63.084 63.100 0.053 0.000 0.768 674 P CB 0.527 32.287 31.700 0.099 0.000 0.838 675 K N 1.919 122.397 120.400 0.131 0.000 2.523 675 K HA 0.632 4.952 4.320 -0.000 0.000 0.257 675 K C -1.289 175.477 176.600 0.276 0.000 0.932 675 K CA -0.636 55.749 56.287 0.163 0.000 0.812 675 K CB 2.559 35.089 32.500 0.051 0.000 1.326 675 K HN 0.386 nan 8.250 nan 0.000 0.433 676 D N -0.572 120.072 120.400 0.407 0.000 2.725 676 D HA 0.603 5.243 4.640 -0.000 0.000 0.292 676 D C -1.108 175.305 176.300 0.190 0.000 1.288 676 D CA 0.819 54.959 54.000 0.234 0.000 0.784 676 D CB 1.973 42.853 40.800 0.135 0.000 1.308 676 D HN 0.702 nan 8.370 nan 0.000 0.429 677 G N 0.124 108.951 108.800 0.044 0.000 2.555 677 G HA2 0.041 4.000 3.960 -0.000 0.000 0.686 677 G HA3 0.041 4.000 3.960 -0.000 0.000 0.686 677 G C -2.533 172.376 174.900 0.016 0.000 1.275 677 G CA -0.161 44.947 45.100 0.014 0.000 0.871 677 G HN 0.432 nan 8.290 nan 0.000 0.603 678 P HA 0.280 nan 4.420 nan 0.000 0.275 678 P C 1.467 178.774 177.300 0.012 0.000 1.310 678 P CA 1.079 64.178 63.100 -0.001 0.000 0.904 678 P CB 0.736 32.429 31.700 -0.011 0.000 1.381 679 A N 1.022 123.860 122.820 0.030 0.000 2.125 679 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 679 A C 2.106 179.708 177.584 0.030 0.000 1.156 679 A CA 1.566 53.624 52.037 0.036 0.000 0.671 679 A CB -1.088 17.945 19.000 0.055 0.000 0.794 679 A HN 0.244 nan 8.150 nan 0.000 0.459 680 A N -0.761 122.075 122.820 0.026 0.000 2.307 680 A HA 0.434 4.754 4.320 -0.000 0.000 0.218 680 A C 1.960 179.548 177.584 0.007 0.000 1.228 680 A CA 0.886 52.933 52.037 0.017 0.000 0.857 680 A CB -0.844 18.165 19.000 0.015 0.000 0.897 680 A HN 0.562 nan 8.150 nan 0.000 0.495 681 G N 1.752 110.555 108.800 0.005 0.000 2.476 681 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 681 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 681 G C 1.500 176.401 174.900 0.002 0.000 1.164 681 G CA 1.422 46.521 45.100 -0.001 0.000 0.768 681 G HN 0.820 nan 8.290 nan 0.000 0.560 682 I N -0.984 119.590 120.570 0.007 0.000 2.361 682 I HA 0.081 4.251 4.170 -0.000 0.000 0.251 682 I C 2.768 178.888 176.117 0.004 0.000 1.133 682 I CA 1.414 62.718 61.300 0.007 0.000 1.413 682 I CB -0.408 37.600 38.000 0.012 0.000 1.073 682 I HN 0.150 nan 8.210 nan 0.000 0.424 683 A N 1.454 124.277 122.820 0.006 0.000 1.968 683 A HA -0.022 4.297 4.320 -0.000 0.000 0.217 683 A C 2.350 179.937 177.584 0.005 0.000 1.169 683 A CA 1.251 53.290 52.037 0.004 0.000 0.638 683 A CB -0.409 18.594 19.000 0.005 0.000 0.812 683 A HN 0.377 nan 8.150 nan 0.000 0.446 684 M N -0.867 118.736 119.600 0.006 0.000 2.117 684 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 684 M C 2.452 178.759 176.300 0.011 0.000 1.065 684 M CA 1.185 56.492 55.300 0.012 0.000 1.114 684 M CB -1.862 30.742 32.600 0.007 0.000 1.361 684 M HN 0.605 nan 8.290 nan 0.000 0.408 685 C N 0.647 119.950 119.300 0.004 0.000 2.440 685 C HA -0.118 4.342 4.460 -0.000 0.000 0.278 685 C C 2.778 177.764 174.990 -0.006 0.000 1.295 685 C CA 1.554 60.572 59.018 0.000 0.000 1.738 685 C CB -0.973 26.766 27.740 -0.002 0.000 1.987 685 C HN 0.559 nan 8.230 nan 0.000 0.492 686 T N 0.317 114.867 114.554 -0.006 0.000 2.951 686 T HA 0.025 4.375 4.350 -0.000 0.000 0.268 686 T C 1.972 176.665 174.700 -0.011 0.000 1.073 686 T CA 1.297 63.391 62.100 -0.011 0.000 1.134 686 T CB -0.267 68.595 68.868 -0.009 0.000 0.884 686 T HN 0.655 nan 8.240 nan 0.000 0.479 687 A N 1.014 123.833 122.820 -0.002 0.000 1.970 687 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 687 A C 2.183 179.767 177.584 -0.000 0.000 1.170 687 A CA 0.706 52.744 52.037 0.002 0.000 0.645 687 A CB -0.536 18.472 19.000 0.013 0.000 0.816 687 A HN 0.435 nan 8.150 nan 0.000 0.447 688 L N -0.731 120.493 121.223 0.001 0.000 1.988 688 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 688 L C 2.497 179.334 176.870 -0.054 0.000 1.071 688 L CA 1.106 55.941 54.840 -0.008 0.000 0.744 688 L CB -0.870 41.193 42.059 0.006 0.000 0.893 688 L HN 0.191 nan 8.230 nan 0.000 0.433 689 V N -0.316 119.565 119.914 -0.056 0.000 2.317 689 V HA -0.362 3.758 4.120 -0.000 0.000 0.251 689 V C 2.804 178.857 176.094 -0.067 0.000 1.065 689 V CA 2.281 64.536 62.300 -0.075 0.000 1.049 689 V CB -0.571 31.221 31.823 -0.052 0.000 0.651 689 V HN 0.571 nan 8.190 nan 0.000 0.450 690 S N -2.008 113.665 115.700 -0.044 0.000 2.423 690 S HA -0.217 4.253 4.470 -0.000 0.000 0.231 690 S C 1.993 176.571 174.600 -0.035 0.000 1.014 690 S CA 1.687 59.865 58.200 -0.035 0.000 0.965 690 S CB -0.510 62.676 63.200 -0.023 0.000 0.785 690 S HN 0.671 nan 8.310 nan 0.000 0.495 691 c N 0.796 119.375 118.600 -0.035 0.000 2.500 691 c HA 0.279 4.849 4.570 -0.000 0.000 0.279 691 c C 2.386 176.447 174.090 -0.049 0.000 1.288 691 c CA 0.500 56.814 56.329 -0.026 0.000 1.710 691 c CB -1.485 41.023 42.510 -0.003 0.000 2.052 691 c HN 0.690 nan 8.230 nan 0.000 0.488 692 L N 0.812 121.975 121.223 -0.100 0.000 2.395 692 L HA 0.017 4.357 4.340 -0.000 0.000 0.218 692 L C 2.406 179.200 176.870 -0.127 0.000 1.130 692 L CA 1.753 56.495 54.840 -0.162 0.000 0.826 692 L CB -0.493 41.349 42.059 -0.362 0.000 0.941 692 L HN 0.590 nan 8.230 nan 0.000 0.451 693 T N -5.538 108.960 114.554 -0.092 0.000 2.985 693 T HA 0.300 4.649 4.350 -0.000 0.000 0.254 693 T C 1.505 176.180 174.700 -0.042 0.000 1.021 693 T CA 0.477 62.536 62.100 -0.067 0.000 0.957 693 T CB 0.937 69.766 68.868 -0.064 0.000 1.047 693 T HN 0.318 nan 8.240 nan 0.000 0.511 694 G N 2.016 110.794 108.800 -0.036 0.000 2.179 694 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 694 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 694 G C -0.019 174.868 174.900 -0.022 0.000 0.977 694 G CA 0.161 45.247 45.100 -0.024 0.000 0.641 694 G HN 0.844 nan 8.290 nan 0.000 0.533 695 N N 1.696 120.380 118.700 -0.027 0.000 2.431 695 N HA 0.401 5.141 4.740 -0.000 0.000 0.265 695 N C -2.210 173.287 175.510 -0.021 0.000 1.184 695 N CA -1.262 51.774 53.050 -0.024 0.000 0.943 695 N CB 0.967 39.437 38.487 -0.028 0.000 1.080 695 N HN 0.118 nan 8.380 nan 0.000 0.477 696 P HA -0.003 nan 4.420 nan 0.000 0.270 696 P C -0.896 176.394 177.300 -0.017 0.000 1.223 696 P CA -0.243 62.848 63.100 -0.015 0.000 0.785 696 P CB 0.830 32.523 31.700 -0.013 0.000 0.923 697 V N 2.934 122.839 119.914 -0.015 0.000 2.513 697 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 697 V C 0.562 176.648 176.094 -0.014 0.000 1.035 697 V CA -0.757 61.534 62.300 -0.016 0.000 0.889 697 V CB 1.442 33.257 31.823 -0.013 0.000 0.988 697 V HN 0.445 nan 8.190 nan 0.000 0.440 698 R N 3.014 123.504 120.500 -0.016 0.000 2.442 698 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 698 R C 1.014 177.307 176.300 -0.012 0.000 1.069 698 R CA 0.159 56.251 56.100 -0.015 0.000 1.022 698 R CB 0.583 30.872 30.300 -0.018 0.000 0.976 698 R HN 0.846 nan 8.270 nan 0.000 0.443 699 A N 2.764 125.578 122.820 -0.010 0.000 2.119 699 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 699 A C 1.211 178.790 177.584 -0.009 0.000 1.152 699 A CA 1.068 53.100 52.037 -0.009 0.000 0.708 699 A CB -0.118 18.877 19.000 -0.008 0.000 0.805 699 A HN 0.860 nan 8.150 nan 0.000 0.460 700 D N -0.374 120.020 120.400 -0.009 0.000 2.325 700 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 700 D C -0.212 176.085 176.300 -0.004 0.000 1.122 700 D CA 0.121 54.115 54.000 -0.009 0.000 0.850 700 D CB -0.047 40.748 40.800 -0.009 0.000 0.921 700 D HN 0.106 nan 8.370 nan 0.000 0.513 701 V N 0.466 120.378 119.914 -0.004 0.000 2.540 701 V HA 0.724 4.844 4.120 -0.000 0.000 0.302 701 V C -0.041 176.054 176.094 0.002 0.000 1.035 701 V CA -0.899 61.401 62.300 0.000 0.000 0.873 701 V CB 1.550 33.367 31.823 -0.010 0.000 0.992 701 V HN 0.385 nan 8.190 nan 0.000 0.428 702 A N 6.109 128.936 122.820 0.011 0.000 2.454 702 A HA 1.066 5.386 4.320 -0.000 0.000 0.302 702 A C -0.717 176.878 177.584 0.020 0.000 1.079 702 A CA -0.694 51.350 52.037 0.011 0.000 0.731 702 A CB 2.147 21.154 19.000 0.011 0.000 1.299 702 A HN 1.083 nan 8.150 nan 0.000 0.413 703 M N -0.384 119.227 119.600 0.018 0.000 2.569 703 M HA 0.836 5.316 4.480 -0.000 0.000 0.279 703 M C -1.378 174.937 176.300 0.024 0.000 1.253 703 M CA -0.380 54.934 55.300 0.024 0.000 0.867 703 M CB 2.254 34.865 32.600 0.018 0.000 1.727 703 M HN 0.465 nan 8.290 nan 0.000 0.467 704 T N 0.192 114.763 114.554 0.029 0.000 2.956 704 T HA 0.875 5.225 4.350 -0.000 0.000 0.312 704 T C -0.646 174.073 174.700 0.032 0.000 1.151 704 T CA -0.412 61.706 62.100 0.030 0.000 1.024 704 T CB 1.957 70.845 68.868 0.032 0.000 1.140 704 T HN 1.302 nan 8.240 nan 0.000 0.473 705 G N 1.117 109.935 108.800 0.029 0.000 2.386 705 G HA2 0.417 4.377 3.960 -0.000 0.000 0.302 705 G HA3 0.417 4.377 3.960 -0.000 0.000 0.302 705 G C -1.845 173.068 174.900 0.022 0.000 1.629 705 G CA -0.893 44.224 45.100 0.030 0.000 0.917 705 G HN 0.815 nan 8.290 nan 0.000 0.676 706 E N 0.819 121.031 120.200 0.021 0.000 2.227 706 E HA 0.577 4.927 4.350 -0.000 0.000 0.282 706 E C -0.527 176.079 176.600 0.011 0.000 1.015 706 E CA -0.757 55.651 56.400 0.012 0.000 0.823 706 E CB 1.464 31.169 29.700 0.009 0.000 1.081 706 E HN 0.474 nan 8.360 nan 0.000 0.396 707 I N 3.987 124.560 120.570 0.005 0.000 2.392 707 I HA 0.251 4.420 4.170 -0.000 0.000 0.295 707 I C 0.045 176.162 176.117 -0.001 0.000 0.985 707 I CA -0.237 61.065 61.300 0.003 0.000 1.221 707 I CB 1.379 39.379 38.000 0.001 0.000 1.366 707 I HN 0.649 nan 8.210 nan 0.000 0.467 708 T N 3.997 118.551 114.554 0.001 0.000 2.948 708 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 708 T C 1.170 175.868 174.700 -0.003 0.000 1.019 708 T CA -0.818 61.281 62.100 -0.002 0.000 1.013 708 T CB 1.405 70.273 68.868 0.001 0.000 1.117 708 T HN 0.562 nan 8.240 nan 0.000 0.533 709 L N 0.429 121.650 121.223 -0.004 0.000 2.093 709 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 709 L C 3.066 179.934 176.870 -0.003 0.000 1.085 709 L CA 1.386 56.223 54.840 -0.004 0.000 0.755 709 L CB -0.515 41.541 42.059 -0.004 0.000 0.904 709 L HN 0.769 nan 8.230 nan 0.000 0.435 710 R N 0.331 120.829 120.500 -0.003 0.000 2.237 710 R HA -0.016 4.324 4.340 -0.000 0.000 0.219 710 R C 1.415 177.713 176.300 -0.004 0.000 1.080 710 R CA 1.010 57.108 56.100 -0.003 0.000 0.995 710 R CB -0.367 29.930 30.300 -0.004 0.000 0.875 710 R HN 0.315 nan 8.270 nan 0.000 0.462 711 G N -0.449 108.349 108.800 -0.003 0.000 2.184 711 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 711 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 711 G C -0.201 174.698 174.900 -0.001 0.000 0.995 711 G CA -0.337 44.761 45.100 -0.003 0.000 0.651 711 G HN 0.222 nan 8.290 nan 0.000 0.511 712 Q N 0.134 119.934 119.800 -0.000 0.000 2.394 712 Q HA 0.483 4.823 4.340 -0.000 0.000 0.248 712 Q C 0.357 176.365 176.000 0.013 0.000 0.992 712 Q CA 0.014 55.820 55.803 0.004 0.000 0.888 712 Q CB 1.811 30.552 28.738 0.004 0.000 1.257 712 Q HN 0.320 nan 8.270 nan 0.000 0.462 713 V N 3.868 123.796 119.914 0.024 0.000 2.370 713 V HA 0.349 4.469 4.120 -0.000 0.000 0.283 713 V C 0.242 176.362 176.094 0.043 0.000 1.023 713 V CA -0.484 61.836 62.300 0.034 0.000 0.857 713 V CB 1.042 32.892 31.823 0.047 0.000 0.985 713 V HN 0.524 nan 8.190 nan 0.000 0.443 714 L N 7.288 128.531 121.223 0.033 0.000 2.343 714 L HA 0.533 4.872 4.340 -0.000 0.000 0.275 714 L C -2.063 174.828 176.870 0.035 0.000 1.056 714 L CA -1.916 52.944 54.840 0.034 0.000 0.804 714 L CB 2.080 44.151 42.059 0.020 0.000 1.203 714 L HN 0.393 nan 8.230 nan 0.000 0.440 715 P HA 0.157 nan 4.420 nan 0.000 0.269 715 P C -0.943 176.369 177.300 0.020 0.000 1.215 715 P CA -0.113 63.004 63.100 0.028 0.000 0.780 715 P CB 0.954 32.668 31.700 0.023 0.000 0.898 716 I N -0.802 119.780 120.570 0.020 0.000 3.436 716 I HA 0.874 5.044 4.170 -0.000 0.000 0.296 716 I C 0.368 176.496 176.117 0.018 0.000 1.143 716 I CA -1.194 60.118 61.300 0.020 0.000 1.009 716 I CB 0.799 38.816 38.000 0.029 0.000 1.301 716 I HN 0.372 nan 8.210 nan 0.000 0.503 717 G N -1.066 107.748 108.800 0.024 0.000 2.667 717 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 717 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 717 G C 0.347 175.275 174.900 0.046 0.000 1.259 717 G CA -0.834 44.281 45.100 0.026 0.000 1.019 717 G HN 1.735 nan 8.290 nan 0.000 0.496 718 G N -1.013 107.816 108.800 0.048 0.000 2.305 718 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 718 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 718 G C 1.053 175.981 174.900 0.047 0.000 1.036 718 G CA 0.476 45.613 45.100 0.062 0.000 0.887 718 G HN 0.625 nan 8.290 nan 0.000 0.505 719 L N -0.919 120.323 121.223 0.030 0.000 2.042 719 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 719 L C 2.905 179.787 176.870 0.020 0.000 1.076 719 L CA 2.849 57.702 54.840 0.022 0.000 0.749 719 L CB -0.408 41.657 42.059 0.009 0.000 0.893 719 L HN 0.533 nan 8.230 nan 0.000 0.432 720 K N 0.942 121.353 120.400 0.017 0.000 2.001 720 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 720 K C 1.958 178.566 176.600 0.014 0.000 1.050 720 K CA 2.308 58.602 56.287 0.012 0.000 0.934 720 K CB -0.327 32.179 32.500 0.009 0.000 0.718 720 K HN 0.575 nan 8.250 nan 0.000 0.443 721 E N 0.150 120.361 120.200 0.019 0.000 2.204 721 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 721 E C 1.731 178.339 176.600 0.013 0.000 0.989 721 E CA 1.115 57.523 56.400 0.013 0.000 0.824 721 E CB -0.118 29.592 29.700 0.017 0.000 0.756 721 E HN 0.294 nan 8.360 nan 0.000 0.477 722 K N 0.151 120.565 120.400 0.023 0.000 2.001 722 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 722 K C 2.065 178.681 176.600 0.026 0.000 1.048 722 K CA 1.080 57.381 56.287 0.023 0.000 0.932 722 K CB -0.091 32.427 32.500 0.031 0.000 0.715 722 K HN 0.053 nan 8.250 nan 0.000 0.437 723 L N 1.154 122.395 121.223 0.029 0.000 2.141 723 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 723 L C 2.039 178.945 176.870 0.060 0.000 1.094 723 L CA 1.395 56.260 54.840 0.041 0.000 0.763 723 L CB -0.494 41.587 42.059 0.035 0.000 0.908 723 L HN 0.171 nan 8.230 nan 0.000 0.437 724 L N -1.360 119.885 121.223 0.036 0.000 2.141 724 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 724 L C 2.552 179.450 176.870 0.046 0.000 1.094 724 L CA 1.028 55.884 54.840 0.027 0.000 0.763 724 L CB -0.571 41.484 42.059 -0.007 0.000 0.908 724 L HN 0.272 nan 8.230 nan 0.000 0.437 725 A N -0.183 122.656 122.820 0.032 0.000 1.929 725 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 725 A C 2.505 180.114 177.584 0.041 0.000 1.176 725 A CA 1.409 53.460 52.037 0.024 0.000 0.628 725 A CB -0.559 18.442 19.000 0.002 0.000 0.816 725 A HN 0.377 nan 8.150 nan 0.000 0.444 726 A N -1.302 121.547 122.820 0.048 0.000 1.933 726 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 726 A C 2.144 179.760 177.584 0.053 0.000 1.175 726 A CA 1.764 53.824 52.037 0.038 0.000 0.628 726 A CB -0.862 18.156 19.000 0.030 0.000 0.814 726 A HN 0.682 nan 8.150 nan 0.000 0.444 727 H N 0.367 119.434 119.070 -0.005 0.000 2.299 727 H HA -0.046 4.510 4.556 -0.000 0.000 0.302 727 H C 2.289 177.613 175.328 -0.006 0.000 1.078 727 H CA 1.906 57.951 56.048 -0.005 0.000 1.323 727 H CB -0.104 29.655 29.762 -0.006 0.000 1.381 727 H HN 0.516 nan 8.280 nan 0.000 0.498 728 R N -0.548 120.069 120.500 0.196 0.000 2.091 728 R HA -0.094 4.245 4.340 -0.000 0.000 0.238 728 R C 2.514 178.853 176.300 0.065 0.000 1.136 728 R CA 1.153 57.320 56.100 0.112 0.000 0.959 728 R CB -0.578 29.753 30.300 0.050 0.000 0.856 728 R HN 0.284 nan 8.270 nan 0.000 0.437 729 G N -0.260 108.565 108.800 0.041 0.000 2.776 729 G HA2 0.091 4.051 3.960 -0.000 0.000 0.209 729 G HA3 0.091 4.051 3.960 -0.000 0.000 0.209 729 G C 0.821 175.721 174.900 0.001 0.000 1.145 729 G CA 0.360 45.469 45.100 0.015 0.000 0.791 729 G HN 0.515 nan 8.290 nan 0.000 0.530 730 G N -0.069 108.728 108.800 -0.006 0.000 2.221 730 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 730 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 730 G C 0.238 175.102 174.900 -0.059 0.000 1.041 730 G CA -0.077 44.996 45.100 -0.045 0.000 0.807 730 G HN 0.291 nan 8.290 nan 0.000 0.502 731 I N 0.001 120.536 120.570 -0.057 0.000 2.441 731 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 731 I C 1.353 177.429 176.117 -0.068 0.000 1.049 731 I CA 0.080 61.354 61.300 -0.044 0.000 1.381 731 I CB 1.372 39.360 38.000 -0.020 0.000 1.409 731 I HN 0.213 nan 8.210 nan 0.000 0.523 732 K N 3.258 123.631 120.400 -0.045 0.000 2.128 732 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 732 K C 0.247 176.842 176.600 -0.009 0.000 1.050 732 K CA 0.869 57.130 56.287 -0.042 0.000 0.966 732 K CB 0.387 32.871 32.500 -0.026 0.000 0.759 732 K HN 0.617 nan 8.250 nan 0.000 0.454 733 T N 0.853 115.420 114.554 0.021 0.000 2.823 733 T HA 0.442 4.792 4.350 -0.000 0.000 0.279 733 T C -1.142 173.603 174.700 0.074 0.000 0.998 733 T CA -0.689 61.458 62.100 0.078 0.000 0.994 733 T CB 2.182 71.110 68.868 0.099 0.000 0.960 733 T HN -0.222 nan 8.240 nan 0.000 0.448 734 V N 4.384 124.362 119.914 0.107 0.000 2.577 734 V HA 0.463 4.583 4.120 -0.000 0.000 0.303 734 V C -0.543 175.620 176.094 0.114 0.000 1.042 734 V CA -0.932 61.416 62.300 0.080 0.000 0.872 734 V CB 1.751 33.602 31.823 0.045 0.000 0.998 734 V HN 0.725 nan 8.190 nan 0.000 0.423 735 L N 6.366 127.641 121.223 0.086 0.000 2.282 735 L HA 0.715 5.054 4.340 -0.000 0.000 0.288 735 L C -0.305 176.604 176.870 0.066 0.000 1.033 735 L CA -0.408 54.487 54.840 0.091 0.000 0.807 735 L CB 1.349 43.443 42.059 0.058 0.000 1.209 735 L HN 0.693 nan 8.230 nan 0.000 0.423 736 I N 0.678 121.291 120.570 0.071 0.000 3.042 736 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 736 I C -2.752 173.403 176.117 0.064 0.000 1.117 736 I CA -2.895 58.435 61.300 0.050 0.000 1.003 736 I CB 2.324 40.340 38.000 0.027 0.000 1.228 736 I HN 0.235 nan 8.210 nan 0.000 0.443 737 P HA 0.087 nan 4.420 nan 0.000 0.269 737 P C -0.013 177.348 177.300 0.101 0.000 1.209 737 P CA 0.007 63.157 63.100 0.085 0.000 0.776 737 P CB 0.347 32.084 31.700 0.062 0.000 0.876 738 F N 2.457 122.417 119.950 0.016 0.000 2.171 738 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 738 F C 1.845 177.651 175.800 0.010 0.000 1.090 738 F CA 1.698 59.707 58.000 0.015 0.000 1.293 738 F CB -0.140 38.868 39.000 0.013 0.000 1.013 738 F HN 0.315 nan 8.300 nan 0.000 0.486 739 E N 0.023 120.279 120.200 0.094 0.000 2.516 739 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 739 E C 1.205 177.772 176.600 -0.056 0.000 1.069 739 E CA 0.615 57.025 56.400 0.016 0.000 0.876 739 E CB -0.510 29.234 29.700 0.074 0.000 0.843 739 E HN 0.528 nan 8.360 nan 0.000 0.530 740 N N -0.826 117.831 118.700 -0.071 0.000 2.336 740 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 740 N C 0.996 176.446 175.510 -0.101 0.000 1.113 740 N CA -0.045 52.967 53.050 -0.062 0.000 0.858 740 N CB 0.325 38.796 38.487 -0.026 0.000 0.970 740 N HN 0.003 nan 8.380 nan 0.000 0.471 741 K N 0.847 121.135 120.400 -0.188 0.000 2.044 741 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 741 K C 1.660 178.183 176.600 -0.128 0.000 1.049 741 K CA 1.357 57.526 56.287 -0.196 0.000 0.927 741 K CB 0.002 32.299 32.500 -0.339 0.000 0.713 741 K HN 0.122 nan 8.250 nan 0.000 0.443 742 R N 1.319 121.750 120.500 -0.115 0.000 2.117 742 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 742 R C 1.727 177.995 176.300 -0.053 0.000 1.143 742 R CA 1.732 57.788 56.100 -0.073 0.000 0.968 742 R CB -0.794 29.472 30.300 -0.057 0.000 0.863 742 R HN 0.239 nan 8.270 nan 0.000 0.444 743 D N 0.685 121.056 120.400 -0.048 0.000 2.228 743 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 743 D C 1.715 177.998 176.300 -0.029 0.000 0.988 743 D CA 0.950 54.931 54.000 -0.031 0.000 0.864 743 D CB -0.186 40.599 40.800 -0.024 0.000 0.928 743 D HN 0.228 nan 8.370 nan 0.000 0.469 744 L N 0.717 121.917 121.223 -0.038 0.000 2.187 744 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 744 L C 2.020 178.874 176.870 -0.027 0.000 1.100 744 L CA 0.853 55.674 54.840 -0.032 0.000 0.765 744 L CB -0.308 41.725 42.059 -0.043 0.000 0.904 744 L HN -0.078 nan 8.230 nan 0.000 0.437 745 E N 0.101 120.283 120.200 -0.029 0.000 2.409 745 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 745 E C 1.805 178.395 176.600 -0.018 0.000 1.024 745 E CA 0.651 57.036 56.400 -0.024 0.000 0.861 745 E CB 0.027 29.712 29.700 -0.025 0.000 0.788 745 E HN 0.542 nan 8.360 nan 0.000 0.521 746 E N -0.167 120.024 120.200 -0.016 0.000 2.307 746 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 746 E C 1.066 177.659 176.600 -0.011 0.000 0.975 746 E CA -0.059 56.334 56.400 -0.012 0.000 0.878 746 E CB 0.345 30.039 29.700 -0.010 0.000 0.845 746 E HN 0.259 nan 8.360 nan 0.000 0.488 747 I N 4.943 125.506 120.570 -0.011 0.000 2.588 747 I HA 0.054 4.224 4.170 -0.000 0.000 0.283 747 I C -1.933 174.177 176.117 -0.013 0.000 1.119 747 I CA -1.838 59.455 61.300 -0.010 0.000 1.419 747 I CB 0.203 38.199 38.000 -0.005 0.000 1.394 747 I HN -0.188 nan 8.210 nan 0.000 0.562 748 P HA -0.015 nan 4.420 nan 0.000 0.265 748 P C -0.316 176.975 177.300 -0.016 0.000 1.193 748 P CA -0.022 63.065 63.100 -0.021 0.000 0.765 748 P CB 0.758 32.438 31.700 -0.033 0.000 0.823 749 D N 1.955 122.348 120.400 -0.012 0.000 2.218 749 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 749 D C 1.718 178.019 176.300 0.002 0.000 0.976 749 D CA 1.146 55.143 54.000 -0.006 0.000 0.853 749 D CB -0.354 40.442 40.800 -0.007 0.000 0.939 749 D HN 0.553 nan 8.370 nan 0.000 0.481 750 N N 1.095 119.791 118.700 -0.006 0.000 2.244 750 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 750 N C 1.816 177.343 175.510 0.029 0.000 1.016 750 N CA 0.819 53.870 53.050 0.002 0.000 0.866 750 N CB -0.509 37.965 38.487 -0.023 0.000 0.980 750 N HN 0.093 nan 8.380 nan 0.000 0.430 751 V N 1.514 121.426 119.914 -0.004 0.000 2.323 751 V HA -0.111 4.008 4.120 -0.000 0.000 0.244 751 V C 2.567 178.759 176.094 0.164 0.000 1.041 751 V CA 0.868 63.201 62.300 0.055 0.000 1.025 751 V CB -0.348 31.455 31.823 -0.034 0.000 0.656 751 V HN 0.185 nan 8.190 nan 0.000 0.451 752 I N 0.910 121.521 120.570 0.068 0.000 2.315 752 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 752 I C 2.682 178.818 176.117 0.032 0.000 1.117 752 I CA 1.746 63.072 61.300 0.043 0.000 1.404 752 I CB -1.763 36.244 38.000 0.010 0.000 1.071 752 I HN 0.288 nan 8.210 nan 0.000 0.419 753 A N 0.451 123.291 122.820 0.034 0.000 2.019 753 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 753 A C 1.808 179.407 177.584 0.025 0.000 1.164 753 A CA 1.760 53.809 52.037 0.021 0.000 0.644 753 A CB -0.526 18.486 19.000 0.021 0.000 0.805 753 A HN 0.349 nan 8.150 nan 0.000 0.449 754 D N -0.765 119.671 120.400 0.060 0.000 2.355 754 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 754 D C 0.187 176.458 176.300 -0.049 0.000 1.004 754 D CA 0.411 54.423 54.000 0.020 0.000 0.880 754 D CB 0.072 40.916 40.800 0.074 0.000 0.911 754 D HN 0.377 nan 8.370 nan 0.000 0.528 755 L N 0.843 122.054 121.223 -0.021 0.000 2.307 755 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 755 L C -0.058 176.786 176.870 -0.044 0.000 1.023 755 L CA -0.976 53.841 54.840 -0.038 0.000 0.810 755 L CB 1.840 43.893 42.059 -0.010 0.000 1.231 755 L HN -0.291 nan 8.230 nan 0.000 0.423 756 D N 4.317 124.691 120.400 -0.044 0.000 2.422 756 D HA 0.308 4.948 4.640 -0.000 0.000 0.227 756 D C -0.413 175.814 176.300 -0.123 0.000 1.190 756 D CA -0.029 53.920 54.000 -0.085 0.000 0.905 756 D CB 0.279 41.074 40.800 -0.008 0.000 1.034 756 D HN 0.237 nan 8.370 nan 0.000 0.507 757 I N 3.904 124.359 120.570 -0.190 0.000 2.353 757 I HA 0.220 4.389 4.170 -0.000 0.000 0.293 757 I C 0.155 176.096 176.117 -0.292 0.000 0.992 757 I CA -0.707 60.508 61.300 -0.143 0.000 1.268 757 I CB 1.133 39.090 38.000 -0.071 0.000 1.387 757 I HN 0.316 nan 8.210 nan 0.000 0.478 758 H N 6.199 125.279 119.070 0.017 0.000 2.762 758 H HA 0.323 4.879 4.556 -0.000 0.000 0.310 758 H C -2.508 172.851 175.328 0.052 0.000 1.004 758 H CA -1.924 54.145 56.048 0.034 0.000 1.267 758 H CB 1.502 31.283 29.762 0.032 0.000 1.437 758 H HN 0.219 nan 8.280 nan 0.000 0.498 759 P HA 0.037 nan 4.420 nan 0.000 0.280 759 P C -0.355 177.105 177.300 0.265 0.000 1.244 759 P CA -0.404 62.793 63.100 0.162 0.000 0.784 759 P CB 1.187 32.928 31.700 0.068 0.000 0.913 760 V N 0.843 120.889 119.914 0.220 0.000 2.769 760 V HA 0.492 4.612 4.120 -0.000 0.000 0.312 760 V C 0.556 176.742 176.094 0.153 0.000 1.061 760 V CA -0.573 61.826 62.300 0.165 0.000 0.931 760 V CB 2.632 34.512 31.823 0.094 0.000 1.010 760 V HN 0.356 nan 8.190 nan 0.000 0.433 761 K N 1.320 121.756 120.400 0.059 0.000 2.335 761 K HA 0.388 4.708 4.320 -0.000 0.000 0.195 761 K C 0.512 177.112 176.600 0.001 0.000 1.058 761 K CA 0.147 56.439 56.287 0.007 0.000 0.988 761 K CB 0.572 32.992 32.500 -0.134 0.000 0.880 761 K HN 0.653 nan 8.250 nan 0.000 0.513 762 R N -0.054 120.444 120.500 -0.003 0.000 2.867 762 R HA 0.241 4.580 4.340 -0.000 0.000 0.268 762 R C 0.561 176.862 176.300 0.000 0.000 1.014 762 R CA -0.500 55.597 56.100 -0.006 0.000 0.946 762 R CB 1.160 31.448 30.300 -0.019 0.000 1.208 762 R HN -0.110 nan 8.270 nan 0.000 0.477 763 I N 1.777 122.346 120.570 -0.002 0.000 2.493 763 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 763 I C 1.202 177.313 176.117 -0.009 0.000 1.160 763 I CA 1.773 63.071 61.300 -0.003 0.000 1.445 763 I CB 0.013 38.010 38.000 -0.004 0.000 1.086 763 I HN 0.604 nan 8.210 nan 0.000 0.433 764 E N 0.740 120.933 120.200 -0.012 0.000 2.058 764 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 764 E C 2.058 178.648 176.600 -0.018 0.000 0.997 764 E CA 1.767 58.158 56.400 -0.016 0.000 0.801 764 E CB -0.386 29.304 29.700 -0.016 0.000 0.746 764 E HN 0.578 nan 8.360 nan 0.000 0.450 765 E N 0.240 120.431 120.200 -0.015 0.000 2.049 765 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 765 E C 2.312 178.897 176.600 -0.026 0.000 1.007 765 E CA 1.701 58.091 56.400 -0.017 0.000 0.809 765 E CB -0.381 29.318 29.700 -0.002 0.000 0.749 765 E HN 0.312 nan 8.360 nan 0.000 0.450 766 V N 0.289 120.194 119.914 -0.015 0.000 2.407 766 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 766 V C 2.034 178.111 176.094 -0.029 0.000 1.055 766 V CA 1.567 63.855 62.300 -0.020 0.000 1.049 766 V CB -0.550 31.270 31.823 -0.005 0.000 0.662 766 V HN 0.216 nan 8.190 nan 0.000 0.455 767 L N 0.379 121.587 121.223 -0.025 0.000 2.141 767 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 767 L C 2.775 179.625 176.870 -0.034 0.000 1.094 767 L CA 2.008 56.832 54.840 -0.028 0.000 0.763 767 L CB -1.050 40.994 42.059 -0.025 0.000 0.908 767 L HN 0.373 nan 8.230 nan 0.000 0.437 768 T N 0.073 114.604 114.554 -0.037 0.000 2.812 768 T HA -0.057 4.292 4.350 -0.000 0.000 0.264 768 T C 1.934 176.597 174.700 -0.061 0.000 1.042 768 T CA 1.037 63.111 62.100 -0.043 0.000 1.140 768 T CB -0.076 68.769 68.868 -0.039 0.000 0.870 768 T HN 0.186 nan 8.240 nan 0.000 0.445 769 L N 0.282 121.456 121.223 -0.082 0.000 2.270 769 L HA 0.194 4.534 4.340 -0.000 0.000 0.210 769 L C 2.726 179.536 176.870 -0.099 0.000 1.104 769 L CA 0.671 55.433 54.840 -0.130 0.000 0.804 769 L CB -0.330 41.606 42.059 -0.205 0.000 0.937 769 L HN 0.223 nan 8.230 nan 0.000 0.450 770 A N -0.578 122.204 122.820 -0.064 0.000 2.014 770 A HA 0.223 4.543 4.320 -0.000 0.000 0.210 770 A C 1.097 178.659 177.584 -0.036 0.000 1.188 770 A CA -0.061 51.949 52.037 -0.045 0.000 0.731 770 A CB -0.017 18.964 19.000 -0.031 0.000 0.858 770 A HN 0.163 nan 8.150 nan 0.000 0.464 771 L N 1.075 122.277 121.223 -0.035 0.000 2.361 771 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 771 L C 1.680 178.533 176.870 -0.029 0.000 1.113 771 L CA -0.262 54.560 54.840 -0.029 0.000 0.849 771 L CB 0.979 43.020 42.059 -0.029 0.000 1.155 771 L HN 0.619 nan 8.230 nan 0.000 0.452 772 Q N 3.722 123.508 119.800 -0.024 0.000 2.012 772 Q HA -0.193 4.146 4.340 -0.000 0.000 0.211 772 Q C 0.155 176.143 176.000 -0.021 0.000 1.009 772 Q CA 1.566 57.356 55.803 -0.021 0.000 0.866 772 Q CB 0.178 28.906 28.738 -0.017 0.000 0.945 772 Q HN 0.640 nan 8.270 nan 0.000 0.414 773 N N 2.307 120.996 118.700 -0.020 0.000 2.472 773 N HA 0.057 4.797 4.740 -0.000 0.000 0.277 773 N C -1.077 174.421 175.510 -0.020 0.000 1.081 773 N CA 0.047 53.086 53.050 -0.018 0.000 0.973 773 N CB 1.046 39.524 38.487 -0.016 0.000 1.105 773 N HN 0.354 nan 8.380 nan 0.000 0.470 774 E N 2.150 122.338 120.200 -0.019 0.000 2.480 774 E HA 0.108 4.458 4.350 -0.000 0.000 0.258 774 E C -1.871 174.717 176.600 -0.020 0.000 0.984 774 E CA -1.002 55.385 56.400 -0.020 0.000 0.930 774 E CB -0.139 29.550 29.700 -0.018 0.000 0.936 774 E HN 0.369 nan 8.360 nan 0.000 0.466 775 P HA 0.000 nan 4.420 nan 0.000 0.216 775 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 775 P CB 0.000 31.685 31.700 -0.025 0.000 0.726