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 1rre_1_F DATA FIRST_RESID 593 DATA SEQUENCE NRVGQVTGLA WTEVGGDLLT IETAcVPGKG KLTYTGSLGE VXQESIQAAL DATA SEQUENCE TVVRARAEKL GINPDFYEKR DIHVHVPEGA TPKDGPAAGI AXCTALVScL DATA SEQUENCE TGNPVRADVA XTGEITLRGQ 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 0.000 175.513 175.510 0.004 0.000 1.280 593 N CA 0.000 53.051 53.050 0.002 0.000 0.885 593 N CB 0.000 38.488 38.487 0.001 0.000 1.341 594 R N 1.223 121.728 120.500 0.008 0.000 4.609 594 R HA 0.315 4.654 4.340 -0.000 0.000 0.235 594 R C -0.868 175.442 176.300 0.016 0.000 1.836 594 R CA 0.090 56.199 56.100 0.014 0.000 1.564 594 R CB -0.423 29.890 30.300 0.021 0.000 1.382 594 R HN -0.057 nan 8.270 nan 0.000 0.776 595 V N -0.554 119.366 119.914 0.010 0.000 2.612 595 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 595 V C 0.385 176.484 176.094 0.009 0.000 1.059 595 V CA -1.125 61.180 62.300 0.009 0.000 0.886 595 V CB 2.075 33.898 31.823 -0.001 0.000 1.007 595 V HN 0.443 nan 8.190 nan 0.000 0.426 596 G N 3.542 112.351 108.800 0.014 0.000 2.412 596 G HA2 0.706 4.666 3.960 -0.000 0.000 0.318 596 G HA3 0.706 4.666 3.960 -0.000 0.000 0.318 596 G C -0.816 174.092 174.900 0.013 0.000 1.146 596 G CA -0.413 44.693 45.100 0.011 0.000 0.882 596 G HN 0.812 nan 8.290 nan 0.000 0.501 597 Q N -0.753 119.052 119.800 0.009 0.000 2.284 597 Q HA 0.634 4.974 4.340 -0.000 0.000 0.269 597 Q C -2.188 173.816 176.000 0.007 0.000 1.026 597 Q CA -1.013 54.796 55.803 0.010 0.000 0.831 597 Q CB 2.685 31.427 28.738 0.008 0.000 1.322 597 Q HN 0.764 nan 8.270 nan 0.000 0.419 598 V N 1.832 121.751 119.914 0.008 0.000 2.777 598 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 598 V C -1.109 174.988 176.094 0.005 0.000 1.112 598 V CA -0.181 62.123 62.300 0.007 0.000 0.917 598 V CB 2.563 34.391 31.823 0.009 0.000 1.018 598 V HN 0.967 nan 8.190 nan 0.000 0.426 599 T N 6.051 120.609 114.554 0.005 0.000 2.737 599 T HA 0.590 4.940 4.350 -0.000 0.000 0.296 599 T C 0.327 175.032 174.700 0.007 0.000 0.922 599 T CA 0.546 62.648 62.100 0.004 0.000 1.079 599 T CB 0.726 69.597 68.868 0.004 0.000 0.892 599 T HN 1.133 nan 8.240 nan 0.000 0.514 600 G N 2.334 111.136 108.800 0.004 0.000 2.454 600 G HA2 0.682 4.642 3.960 -0.000 0.000 0.329 600 G HA3 0.682 4.642 3.960 -0.000 0.000 0.329 600 G C -1.060 173.845 174.900 0.009 0.000 1.177 600 G CA -0.897 44.209 45.100 0.010 0.000 0.951 600 G HN 0.688 nan 8.290 nan 0.000 0.485 601 L N 1.034 122.267 121.223 0.017 0.000 2.319 601 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 601 L C 0.240 177.130 176.870 0.034 0.000 1.005 601 L CA -0.612 54.239 54.840 0.020 0.000 0.828 601 L CB 1.430 43.504 42.059 0.025 0.000 1.227 601 L HN 0.715 nan 8.230 nan 0.000 0.415 602 A N 2.278 125.120 122.820 0.036 0.000 2.588 602 A HA 0.570 4.890 4.320 -0.000 0.000 0.290 602 A C -2.202 175.444 177.584 0.103 0.000 1.136 602 A CA -0.594 51.490 52.037 0.078 0.000 0.681 602 A CB 1.004 20.043 19.000 0.065 0.000 1.282 602 A HN 0.677 nan 8.150 nan 0.000 0.421 603 W N 1.704 122.996 121.300 -0.012 0.000 2.238 603 W HA 0.513 5.173 4.660 -0.000 0.000 0.321 603 W C 0.302 176.813 176.519 -0.013 0.000 1.293 603 W CA 1.362 58.700 57.345 -0.011 0.000 1.204 603 W CB 1.059 30.512 29.460 -0.010 0.000 1.167 603 W HN 0.922 nan 8.180 nan 0.000 0.553 604 T N 1.552 115.524 114.554 -0.971 0.000 2.909 604 T HA 0.218 4.568 4.350 -0.000 0.000 0.299 604 T C 0.336 174.056 174.700 -1.633 0.000 1.073 604 T CA -0.793 60.737 62.100 -0.949 0.000 0.999 604 T CB 1.877 70.467 68.868 -0.463 0.000 1.098 604 T HN 0.674 nan 8.240 nan 0.000 0.477 605 E N 0.660 120.208 120.200 -1.087 0.000 2.208 605 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 605 E C 1.405 177.778 176.600 -0.379 0.000 0.988 605 E CA 0.995 56.985 56.400 -0.683 0.000 0.828 605 E CB 0.021 29.602 29.700 -0.198 0.000 0.763 605 E HN 0.649 nan 8.360 nan 0.000 0.478 606 V N -0.832 118.883 119.914 -0.332 0.000 3.111 606 V HA 0.390 4.510 4.120 -0.000 0.000 0.381 606 V C 0.335 176.274 176.094 -0.257 0.000 1.387 606 V CA 0.131 62.296 62.300 -0.224 0.000 1.550 606 V CB -0.815 30.912 31.823 -0.160 0.000 1.305 606 V HN 0.214 nan 8.190 nan 0.000 0.494 607 G N 0.381 108.972 108.800 -0.349 0.000 3.316 607 G HA2 0.062 4.022 3.960 -0.000 0.000 0.445 607 G HA3 0.062 4.022 3.960 -0.000 0.000 0.445 607 G C 0.245 174.966 174.900 -0.299 0.000 1.002 607 G CA -0.416 44.527 45.100 -0.262 0.000 0.818 607 G HN 1.638 nan 8.290 nan 0.000 0.404 608 G N 2.008 110.573 108.800 -0.391 0.000 2.254 608 G HA2 0.541 4.501 3.960 -0.000 0.000 0.253 608 G HA3 0.541 4.501 3.960 -0.000 0.000 0.253 608 G C 0.417 175.252 174.900 -0.109 0.000 1.246 608 G CA 0.977 45.889 45.100 -0.313 0.000 0.946 608 G HN 1.313 nan 8.290 nan 0.000 0.474 609 D N 0.969 121.307 120.400 -0.103 0.000 3.703 609 D HA 0.229 4.869 4.640 -0.000 0.000 0.315 609 D C -0.409 175.868 176.300 -0.040 0.000 1.464 609 D CA -0.997 52.968 54.000 -0.059 0.000 0.982 609 D CB 0.260 41.017 40.800 -0.071 0.000 1.391 609 D HN 0.354 nan 8.370 nan 0.000 0.625 610 L N 0.317 121.519 121.223 -0.036 0.000 2.313 610 L HA 0.512 4.852 4.340 -0.000 0.000 0.282 610 L C -0.986 175.864 176.870 -0.034 0.000 1.092 610 L CA -0.124 54.701 54.840 -0.025 0.000 0.831 610 L CB -0.115 41.931 42.059 -0.022 0.000 1.159 610 L HN 0.271 nan 8.230 nan 0.000 0.442 611 L N 3.718 124.925 121.223 -0.027 0.000 2.371 611 L HA 0.523 4.863 4.340 -0.000 0.000 0.262 611 L C -0.324 176.531 176.870 -0.026 0.000 1.006 611 L CA -0.800 54.019 54.840 -0.035 0.000 0.818 611 L CB 2.345 44.380 42.059 -0.041 0.000 1.354 611 L HN 0.385 nan 8.230 nan 0.000 0.415 612 T N 2.401 116.937 114.554 -0.030 0.000 2.733 612 T HA 0.495 4.845 4.350 -0.000 0.000 0.294 612 T C -0.218 174.467 174.700 -0.024 0.000 0.956 612 T CA -0.255 61.834 62.100 -0.019 0.000 0.987 612 T CB 0.585 69.445 68.868 -0.013 0.000 0.920 612 T HN 0.111 nan 8.240 nan 0.000 0.470 613 I N 3.934 124.498 120.570 -0.010 0.000 2.342 613 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 613 I C 0.627 176.752 176.117 0.013 0.000 1.010 613 I CA -0.120 61.178 61.300 -0.003 0.000 1.308 613 I CB 0.816 38.822 38.000 0.011 0.000 1.400 613 I HN 0.584 nan 8.210 nan 0.000 0.488 614 E N 3.903 124.119 120.200 0.027 0.000 2.207 614 E HA 0.711 5.061 4.350 -0.000 0.000 0.270 614 E C -0.793 175.844 176.600 0.061 0.000 0.927 614 E CA -0.815 55.610 56.400 0.041 0.000 0.799 614 E CB 1.917 31.648 29.700 0.052 0.000 1.172 614 E HN 0.590 nan 8.360 nan 0.000 0.404 615 T N -1.250 113.334 114.554 0.050 0.000 3.143 615 T HA 0.656 5.006 4.350 -0.000 0.000 0.312 615 T C -0.595 174.139 174.700 0.057 0.000 0.986 615 T CA -0.904 61.240 62.100 0.075 0.000 1.024 615 T CB 1.248 70.166 68.868 0.084 0.000 1.030 615 T HN 0.479 nan 8.240 nan 0.000 0.448 616 A N 1.790 124.647 122.820 0.061 0.000 2.282 616 A HA 0.789 5.109 4.320 -0.000 0.000 0.319 616 A C 0.687 178.330 177.584 0.098 0.000 1.121 616 A CA -0.717 51.353 52.037 0.056 0.000 0.836 616 A CB 0.397 19.413 19.000 0.027 0.000 1.146 616 A HN 1.870 nan 8.150 nan 0.000 0.494 617 c N 0.775 119.423 118.600 0.081 0.000 3.482 617 c HA 0.574 5.144 4.570 -0.000 0.000 0.208 617 c C 0.008 174.144 174.090 0.076 0.000 1.306 617 c CA -0.436 55.954 56.329 0.101 0.000 1.254 617 c CB -1.687 40.886 42.510 0.104 0.000 1.832 617 c HN 1.033 nan 8.230 nan 0.000 0.554 618 V N -2.157 117.794 119.914 0.063 0.000 3.170 618 V HA 0.750 4.870 4.120 -0.000 0.000 0.309 618 V C -2.498 173.616 176.094 0.032 0.000 1.071 618 V CA -2.072 60.252 62.300 0.041 0.000 1.063 618 V CB 0.087 31.930 31.823 0.033 0.000 1.123 618 V HN 0.355 nan 8.190 nan 0.000 0.464 619 P HA 0.465 nan 4.420 nan 0.000 0.264 619 P C 0.225 177.519 177.300 -0.009 0.000 1.193 619 P CA 0.991 64.096 63.100 0.009 0.000 0.763 619 P CB 0.585 32.288 31.700 0.006 0.000 0.810 620 G N 2.139 110.921 108.800 -0.030 0.000 2.604 620 G HA2 0.356 4.316 3.960 -0.000 0.000 0.242 620 G HA3 0.356 4.316 3.960 -0.000 0.000 0.242 620 G C -1.050 173.794 174.900 -0.093 0.000 1.208 620 G CA -0.546 44.519 45.100 -0.059 0.000 0.912 620 G HN 0.249 nan 8.290 nan 0.000 0.502 621 K N 0.190 120.507 120.400 -0.138 0.000 2.860 621 K HA 0.390 4.710 4.320 -0.000 0.000 0.204 621 K C 0.639 177.075 176.600 -0.272 0.000 1.127 621 K CA 0.190 56.379 56.287 -0.163 0.000 1.050 621 K CB 1.294 33.729 32.500 -0.109 0.000 0.745 621 K HN 1.869 nan 8.250 nan 0.000 0.459 622 G N 2.358 110.883 108.800 -0.458 0.000 2.182 622 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 622 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 622 G C -0.321 174.217 174.900 -0.603 0.000 1.042 622 G CA -0.052 44.484 45.100 -0.940 0.000 0.775 622 G HN 0.093 nan 8.290 nan 0.000 0.501 623 K N -0.217 119.992 120.400 -0.319 0.000 2.183 623 K HA 0.611 4.931 4.320 -0.000 0.000 0.274 623 K C -0.046 176.512 176.600 -0.069 0.000 1.009 623 K CA -1.039 55.160 56.287 -0.146 0.000 0.888 623 K CB 2.336 34.766 32.500 -0.117 0.000 1.078 623 K HN 0.302 nan 8.250 nan 0.000 0.459 624 L N 2.419 123.646 121.223 0.008 0.000 2.289 624 L HA 0.402 4.742 4.340 -0.000 0.000 0.285 624 L C -0.405 176.348 176.870 -0.195 0.000 1.049 624 L CA 0.263 55.115 54.840 0.019 0.000 0.804 624 L CB 1.322 43.455 42.059 0.124 0.000 1.195 624 L HN 0.803 nan 8.230 nan 0.000 0.428 625 T N 1.496 115.912 114.554 -0.231 0.000 2.900 625 T HA 0.763 5.113 4.350 -0.000 0.000 0.295 625 T C -1.140 173.379 174.700 -0.302 0.000 1.044 625 T CA -0.593 61.239 62.100 -0.446 0.000 0.995 625 T CB 1.525 70.111 68.868 -0.471 0.000 1.072 625 T HN 0.498 nan 8.240 nan 0.000 0.473 626 Y N -1.236 119.043 120.300 -0.036 0.000 2.479 626 Y HA 0.801 5.351 4.550 0.000 0.000 0.338 626 Y C -0.385 175.589 175.900 0.123 0.000 1.055 626 Y CA -1.371 56.787 58.100 0.098 0.000 1.023 626 Y CB 1.109 39.633 38.460 0.107 0.000 1.287 626 Y HN 1.056 nan 8.280 nan 0.000 0.447 627 T N -1.651 113.184 114.554 0.469 0.000 2.883 627 T HA 0.763 5.113 4.350 -0.000 0.000 0.301 627 T C 0.196 175.109 174.700 0.356 0.000 1.158 627 T CA -0.633 61.722 62.100 0.425 0.000 1.007 627 T CB 1.481 70.642 68.868 0.488 0.000 1.186 627 T HN 1.994 nan 8.240 nan 0.000 0.499 628 G N -0.036 108.904 108.800 0.233 0.000 2.192 628 G HA2 0.205 4.165 3.960 -0.000 0.000 0.152 628 G HA3 0.205 4.165 3.960 -0.000 0.000 0.152 628 G C 0.246 175.172 174.900 0.043 0.000 1.057 628 G CA 0.029 45.152 45.100 0.037 0.000 0.748 628 G HN 1.670 nan 8.290 nan 0.000 0.488 629 S N -1.180 114.571 115.700 0.085 0.000 3.749 629 S HA -0.184 4.286 4.470 -0.000 0.000 0.348 629 S C 0.761 175.399 174.600 0.063 0.000 1.045 629 S CA 1.094 59.335 58.200 0.068 0.000 1.051 629 S CB -1.505 61.723 63.200 0.047 0.000 0.898 629 S HN 1.020 nan 8.310 nan 0.000 0.472 630 L N 1.233 122.497 121.223 0.068 0.000 2.367 630 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 630 L C 1.371 178.266 176.870 0.043 0.000 1.129 630 L CA -0.212 54.654 54.840 0.044 0.000 0.839 630 L CB 0.230 42.293 42.059 0.007 0.000 1.133 630 L HN 0.351 nan 8.230 nan 0.000 0.453 631 G N 1.138 109.968 108.800 0.049 0.000 2.599 631 G HA2 0.077 4.037 3.960 -0.000 0.000 0.264 631 G HA3 0.077 4.037 3.960 -0.000 0.000 0.264 631 G C 0.575 175.472 174.900 -0.005 0.000 1.200 631 G CA -0.345 44.778 45.100 0.038 0.000 0.896 631 G HN 0.868 nan 8.290 nan 0.000 0.536 632 E N -0.823 119.372 120.200 -0.008 0.000 2.077 632 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 632 E C 1.509 178.081 176.600 -0.047 0.000 0.989 632 E CA 0.309 56.695 56.400 -0.024 0.000 0.800 632 E CB 0.005 29.700 29.700 -0.009 0.000 0.746 632 E HN 0.235 nan 8.360 nan 0.000 0.452 636 E N 1.243 121.344 120.200 -0.164 0.000 2.150 636 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 636 E C 1.812 178.374 176.600 -0.063 0.000 0.985 636 E CA 1.546 57.898 56.400 -0.079 0.000 0.814 636 E CB 0.016 29.692 29.700 -0.041 0.000 0.752 636 E HN 0.320 nan 8.360 nan 0.000 0.466 637 S N 0.981 116.639 115.700 -0.070 0.000 2.419 637 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 637 S C 2.016 176.597 174.600 -0.031 0.000 1.016 637 S CA 0.676 58.852 58.200 -0.040 0.000 0.974 637 S CB -0.416 62.766 63.200 -0.031 0.000 0.786 637 S HN 0.186 nan 8.310 nan 0.000 0.492 638 I N 1.569 122.099 120.570 -0.066 0.000 2.252 638 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 638 I C 3.000 179.148 176.117 0.052 0.000 1.102 638 I CA 1.322 62.618 61.300 -0.006 0.000 1.385 638 I CB -0.470 37.505 38.000 -0.042 0.000 1.064 638 I HN 0.371 nan 8.210 nan 0.000 0.414 639 Q N 0.776 120.602 119.800 0.044 0.000 2.061 639 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 639 Q C 2.489 178.507 176.000 0.030 0.000 0.984 639 Q CA 1.917 57.760 55.803 0.066 0.000 0.846 639 Q CB -0.349 28.430 28.738 0.068 0.000 0.902 639 Q HN 0.589 nan 8.270 nan 0.000 0.421 640 A N 1.113 123.941 122.820 0.014 0.000 1.902 640 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 640 A C 2.326 179.918 177.584 0.015 0.000 1.181 640 A CA 1.539 53.581 52.037 0.008 0.000 0.623 640 A CB -0.814 18.187 19.000 0.002 0.000 0.818 640 A HN 0.402 nan 8.150 nan 0.000 0.443 641 A N -0.253 122.580 122.820 0.022 0.000 1.883 641 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 641 A C 2.211 179.819 177.584 0.040 0.000 1.186 641 A CA 1.534 53.589 52.037 0.029 0.000 0.624 641 A CB -0.673 18.348 19.000 0.035 0.000 0.822 641 A HN 0.525 nan 8.150 nan 0.000 0.444 642 L N -0.600 120.655 121.223 0.053 0.000 2.012 642 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 642 L C 2.655 179.542 176.870 0.029 0.000 1.073 642 L CA 2.344 57.221 54.840 0.062 0.000 0.748 642 L CB -0.682 41.406 42.059 0.048 0.000 0.891 642 L HN 0.415 nan 8.230 nan 0.000 0.431 643 T N -0.697 113.856 114.554 -0.001 0.000 2.746 643 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 643 T C 1.948 176.654 174.700 0.010 0.000 1.039 643 T CA 1.366 63.457 62.100 -0.016 0.000 1.142 643 T CB -0.223 68.633 68.868 -0.019 0.000 0.866 643 T HN 0.161 nan 8.240 nan 0.000 0.444 644 V N 1.315 121.238 119.914 0.016 0.000 2.324 644 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 644 V C 2.615 178.725 176.094 0.027 0.000 1.060 644 V CA 1.559 63.869 62.300 0.017 0.000 1.042 644 V CB -0.697 31.134 31.823 0.013 0.000 0.650 644 V HN 0.336 nan 8.190 nan 0.000 0.450 645 V N -0.571 119.367 119.914 0.040 0.000 2.453 645 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 645 V C 2.510 178.669 176.094 0.108 0.000 1.048 645 V CA 1.888 64.211 62.300 0.038 0.000 1.049 645 V CB -0.745 31.086 31.823 0.013 0.000 0.672 645 V HN 0.448 nan 8.190 nan 0.000 0.457 646 R N 0.127 120.729 120.500 0.169 0.000 2.092 646 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 646 R C 2.349 178.722 176.300 0.121 0.000 1.119 646 R CA 1.416 57.651 56.100 0.223 0.000 0.970 646 R CB -0.450 29.876 30.300 0.045 0.000 0.864 646 R HN 0.533 nan 8.270 nan 0.000 0.440 647 A N 0.642 123.499 122.820 0.062 0.000 1.970 647 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 647 A C 1.670 179.277 177.584 0.039 0.000 1.170 647 A CA 0.862 52.922 52.037 0.038 0.000 0.645 647 A CB 0.017 19.028 19.000 0.019 0.000 0.816 647 A HN 0.155 nan 8.150 nan 0.000 0.447 648 R N -0.613 119.911 120.500 0.039 0.000 2.466 648 R HA 0.359 4.699 4.340 -0.000 0.000 0.279 648 R C 1.747 178.063 176.300 0.025 0.000 0.976 648 R CA 0.417 56.532 56.100 0.024 0.000 1.081 648 R CB 0.048 30.354 30.300 0.010 0.000 1.215 648 R HN 0.439 nan 8.270 nan 0.000 0.546 649 A N 1.482 124.337 122.820 0.057 0.000 1.908 649 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 649 A C 1.839 179.441 177.584 0.029 0.000 1.181 649 A CA 1.337 53.406 52.037 0.053 0.000 0.627 649 A CB -0.110 18.995 19.000 0.174 0.000 0.818 649 A HN 0.300 nan 8.150 nan 0.000 0.445 650 E N -0.152 120.071 120.200 0.039 0.000 2.047 650 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 650 E C 1.957 178.564 176.600 0.011 0.000 0.987 650 E CA 1.463 57.879 56.400 0.026 0.000 0.799 650 E CB -0.184 29.533 29.700 0.028 0.000 0.752 650 E HN 0.646 nan 8.360 nan 0.000 0.449 651 K N 0.482 120.887 120.400 0.008 0.000 2.360 651 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 651 K C 1.819 178.415 176.600 -0.008 0.000 1.046 651 K CA 0.785 57.072 56.287 0.000 0.000 0.940 651 K CB 0.002 32.502 32.500 0.000 0.000 0.748 651 K HN 0.112 nan 8.250 nan 0.000 0.465 652 L N -1.004 120.211 121.223 -0.014 0.000 2.616 652 L HA 0.210 4.550 4.340 -0.000 0.000 0.229 652 L C 0.879 177.730 176.870 -0.033 0.000 1.110 652 L CA 0.144 54.967 54.840 -0.028 0.000 0.884 652 L CB 0.345 42.377 42.059 -0.045 0.000 1.115 652 L HN 0.422 nan 8.230 nan 0.000 0.481 653 G N 1.364 110.151 108.800 -0.022 0.000 2.142 653 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.225 653 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.225 653 G C -0.109 174.774 174.900 -0.028 0.000 1.015 653 G CA -0.215 44.874 45.100 -0.019 0.000 0.716 653 G HN 0.239 nan 8.290 nan 0.000 0.508 654 I N 1.146 121.694 120.570 -0.037 0.000 2.441 654 I HA 0.272 4.442 4.170 -0.000 0.000 0.295 654 I C 0.172 176.307 176.117 0.029 0.000 0.994 654 I CA -1.321 59.944 61.300 -0.057 0.000 1.144 654 I CB 1.249 39.131 38.000 -0.196 0.000 1.314 654 I HN 0.225 nan 8.210 nan 0.000 0.445 655 N N 7.032 125.773 118.700 0.069 0.000 2.315 655 N HA -0.063 4.677 4.740 -0.000 0.000 0.270 655 N C -2.219 173.437 175.510 0.242 0.000 1.329 655 N CA -1.035 52.095 53.050 0.134 0.000 0.860 655 N CB -0.188 38.383 38.487 0.140 0.000 1.095 655 N HN 0.316 nan 8.380 nan 0.000 0.487 656 P HA -0.070 nan 4.420 nan 0.000 0.225 656 P C 0.062 177.464 177.300 0.171 0.000 1.148 656 P CA 1.078 64.295 63.100 0.196 0.000 0.779 656 P CB 0.316 32.080 31.700 0.106 0.000 0.780 657 D N -1.363 119.119 120.400 0.137 0.000 2.358 657 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 657 D C 1.302 177.630 176.300 0.046 0.000 1.123 657 D CA -0.141 53.893 54.000 0.057 0.000 0.833 657 D CB -0.278 40.545 40.800 0.039 0.000 0.946 657 D HN 0.253 nan 8.370 nan 0.000 0.505 658 F N -0.177 119.824 119.950 0.084 0.000 2.154 658 F HA -0.274 4.253 4.527 -0.001 0.000 0.301 658 F C 2.077 177.946 175.800 0.114 0.000 1.087 658 F CA 0.801 58.852 58.000 0.085 0.000 1.274 658 F CB -0.820 38.232 39.000 0.087 0.000 1.009 658 F HN -0.094 nan 8.300 nan 0.000 0.485 659 Y N 1.494 121.156 120.300 -1.065 0.000 2.333 659 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 659 Y C 2.462 178.187 175.900 -0.292 0.000 1.144 659 Y CA 1.724 59.370 58.100 -0.757 0.000 1.228 659 Y CB -0.519 37.464 38.460 -0.794 0.000 0.985 659 Y HN 0.171 nan 8.280 nan 0.000 0.542 660 E N -0.068 120.020 120.200 -0.187 0.000 2.208 660 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 660 E C 1.346 177.857 176.600 -0.148 0.000 0.988 660 E CA 0.763 57.065 56.400 -0.163 0.000 0.828 660 E CB 0.178 29.833 29.700 -0.076 0.000 0.763 660 E HN 0.324 nan 8.360 nan 0.000 0.478 661 K N 0.258 120.602 120.400 -0.093 0.000 2.374 661 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 661 K C 0.375 176.957 176.600 -0.030 0.000 1.023 661 K CA 0.046 56.309 56.287 -0.040 0.000 1.103 661 K CB 1.010 33.519 32.500 0.015 0.000 0.848 661 K HN -0.027 nan 8.250 nan 0.000 0.528 662 R N 0.467 120.924 120.500 -0.072 0.000 2.725 662 R HA 0.292 4.632 4.340 -0.000 0.000 0.277 662 R C -1.243 174.991 176.300 -0.110 0.000 0.987 662 R CA -0.789 55.300 56.100 -0.018 0.000 0.901 662 R CB 1.613 31.995 30.300 0.138 0.000 1.207 662 R HN -0.128 nan 8.270 nan 0.000 0.463 663 D N 1.713 122.085 120.400 -0.046 0.000 2.177 663 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 663 D C -0.344 175.989 176.300 0.056 0.000 1.063 663 D CA -0.146 53.826 54.000 -0.047 0.000 0.867 663 D CB 1.188 41.967 40.800 -0.034 0.000 1.168 663 D HN 0.186 nan 8.370 nan 0.000 0.445 664 I N 2.749 123.377 120.570 0.096 0.000 2.362 664 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 664 I C -0.351 175.884 176.117 0.198 0.000 0.994 664 I CA -0.497 60.916 61.300 0.189 0.000 1.158 664 I CB 1.142 39.317 38.000 0.291 0.000 1.315 664 I HN 0.341 nan 8.210 nan 0.000 0.451 665 H N 6.737 125.863 119.070 0.093 0.000 2.638 665 H HA 0.520 5.076 4.556 -0.000 0.000 0.317 665 H C -1.442 173.967 175.328 0.135 0.000 1.006 665 H CA -0.671 55.431 56.048 0.090 0.000 1.222 665 H CB 1.471 31.263 29.762 0.049 0.000 1.419 665 H HN 0.234 nan 8.280 nan 0.000 0.489 666 V N 6.977 127.203 119.914 0.520 0.000 2.394 666 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 666 V C 0.132 176.498 176.094 0.453 0.000 1.031 666 V CA -0.592 61.928 62.300 0.367 0.000 0.881 666 V CB 1.093 33.096 31.823 0.301 0.000 0.982 666 V HN 0.788 nan 8.190 nan 0.000 0.451 667 H N 3.466 122.615 119.070 0.131 0.000 2.717 667 H HA 0.692 5.248 4.556 0.000 0.000 0.366 667 H C -1.811 173.552 175.328 0.058 0.000 1.132 667 H CA -0.643 55.462 56.048 0.096 0.000 1.180 667 H CB 2.508 32.232 29.762 -0.063 0.000 1.678 667 H HN 0.435 nan 8.280 nan 0.000 0.537 668 V N 6.969 126.610 119.914 -0.454 0.000 2.380 668 V HA 0.207 4.327 4.120 -0.000 0.000 0.272 668 V C -2.317 173.489 176.094 -0.480 0.000 1.011 668 V CA -1.400 60.702 62.300 -0.330 0.000 0.826 668 V CB 0.786 32.533 31.823 -0.127 0.000 1.040 668 V HN 0.654 nan 8.190 nan 0.000 0.441 669 P HA 0.135 nan 4.420 nan 0.000 0.273 669 P C -0.085 177.137 177.300 -0.130 0.000 1.250 669 P CA -0.134 62.818 63.100 -0.246 0.000 0.793 669 P CB 0.865 32.513 31.700 -0.088 0.000 1.011 670 E N 0.266 120.419 120.200 -0.080 0.000 2.383 670 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 670 E C 1.474 178.053 176.600 -0.035 0.000 1.050 670 E CA 0.148 56.522 56.400 -0.043 0.000 0.896 670 E CB 0.652 30.335 29.700 -0.029 0.000 0.982 670 E HN 0.579 nan 8.360 nan 0.000 0.424 671 G N 3.130 111.945 108.800 0.025 0.000 2.443 671 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 671 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 671 G C 1.089 176.023 174.900 0.057 0.000 1.131 671 G CA 0.747 45.895 45.100 0.080 0.000 0.775 671 G HN 0.536 nan 8.290 nan 0.000 0.547 672 A N -0.289 122.550 122.820 0.031 0.000 2.275 672 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 672 A C 1.044 178.630 177.584 0.003 0.000 1.201 672 A CA 0.259 52.310 52.037 0.023 0.000 0.843 672 A CB 0.076 19.087 19.000 0.018 0.000 0.873 672 A HN 0.133 nan 8.150 nan 0.000 0.492 673 T N 3.498 118.043 114.554 -0.016 0.000 2.723 673 T HA 0.381 4.731 4.350 -0.000 0.000 0.297 673 T C -2.778 171.901 174.700 -0.036 0.000 0.925 673 T CA -0.902 61.172 62.100 -0.044 0.000 1.030 673 T CB 0.847 69.672 68.868 -0.073 0.000 0.905 673 T HN 0.087 nan 8.240 nan 0.000 0.502 674 P HA 0.165 nan 4.420 nan 0.000 0.267 674 P C -0.426 176.878 177.300 0.006 0.000 1.209 674 P CA -0.174 62.942 63.100 0.026 0.000 0.763 674 P CB 0.305 32.040 31.700 0.058 0.000 0.816 675 K N 1.372 121.823 120.400 0.085 0.000 2.508 675 K HA 0.838 5.158 4.320 -0.000 0.000 0.260 675 K C -1.434 175.311 176.600 0.242 0.000 0.949 675 K CA -0.919 55.449 56.287 0.135 0.000 0.834 675 K CB 2.405 34.922 32.500 0.029 0.000 1.365 675 K HN 0.152 nan 8.250 nan 0.000 0.437 676 D N -0.897 119.723 120.400 0.367 0.000 2.713 676 D HA 0.585 5.225 4.640 -0.000 0.000 0.306 676 D C -0.825 175.578 176.300 0.172 0.000 1.299 676 D CA 0.997 55.130 54.000 0.223 0.000 0.823 676 D CB 1.990 42.885 40.800 0.158 0.000 1.353 676 D HN 0.918 nan 8.370 nan 0.000 0.447 677 G N 0.334 109.157 108.800 0.038 0.000 2.707 677 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.686 677 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.686 677 G C -2.291 172.618 174.900 0.015 0.000 1.315 677 G CA -0.167 44.937 45.100 0.005 0.000 0.832 677 G HN 0.441 nan 8.290 nan 0.000 0.573 678 P HA 0.321 nan 4.420 nan 0.000 0.261 678 P C 1.248 178.558 177.300 0.017 0.000 1.268 678 P CA 1.147 64.249 63.100 0.002 0.000 0.833 678 P CB 0.549 32.246 31.700 -0.006 0.000 1.231 679 A N 0.434 123.274 122.820 0.034 0.000 2.169 679 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 679 A C 2.089 179.694 177.584 0.035 0.000 1.153 679 A CA 0.914 52.974 52.037 0.039 0.000 0.756 679 A CB -0.730 18.305 19.000 0.058 0.000 0.813 679 A HN 0.210 nan 8.150 nan 0.000 0.471 680 A N -0.586 122.252 122.820 0.030 0.000 2.251 680 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 680 A C 2.052 179.647 177.584 0.018 0.000 1.187 680 A CA 0.984 53.034 52.037 0.022 0.000 0.823 680 A CB -0.817 18.194 19.000 0.018 0.000 0.846 680 A HN 0.558 nan 8.150 nan 0.000 0.486 681 G N 1.676 110.485 108.800 0.016 0.000 2.476 681 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.218 681 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.218 681 G C 1.500 176.410 174.900 0.017 0.000 1.164 681 G CA 1.424 46.532 45.100 0.014 0.000 0.768 681 G HN 0.827 nan 8.290 nan 0.000 0.560 682 I N -0.489 120.093 120.570 0.019 0.000 2.439 682 I HA 0.315 4.485 4.170 -0.000 0.000 0.251 682 I C 1.911 178.039 176.117 0.018 0.000 1.139 682 I CA 0.421 61.733 61.300 0.019 0.000 1.438 682 I CB -0.557 37.456 38.000 0.022 0.000 1.085 682 I HN 0.182 nan 8.210 nan 0.000 0.427 686 T N 1.333 115.892 114.554 0.008 0.000 2.746 686 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 686 T C 1.882 176.583 174.700 0.001 0.000 1.039 686 T CA 2.074 64.175 62.100 0.001 0.000 1.142 686 T CB -0.451 68.419 68.868 0.003 0.000 0.866 686 T HN 0.745 nan 8.240 nan 0.000 0.444 687 A N 1.141 123.968 122.820 0.012 0.000 1.902 687 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 687 A C 2.230 179.823 177.584 0.014 0.000 1.181 687 A CA 1.216 53.263 52.037 0.015 0.000 0.623 687 A CB -0.720 18.297 19.000 0.028 0.000 0.818 687 A HN 0.410 nan 8.150 nan 0.000 0.443 688 L N -0.202 121.031 121.223 0.018 0.000 2.056 688 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 688 L C 2.340 179.185 176.870 -0.040 0.000 1.078 688 L CA 1.728 56.575 54.840 0.012 0.000 0.749 688 L CB -0.481 41.599 42.059 0.036 0.000 0.901 688 L HN 0.133 nan 8.230 nan 0.000 0.433 689 V N -0.967 118.920 119.914 -0.045 0.000 2.343 689 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 689 V C 2.783 178.843 176.094 -0.057 0.000 1.051 689 V CA 1.795 64.053 62.300 -0.069 0.000 1.036 689 V CB -0.728 31.064 31.823 -0.052 0.000 0.654 689 V HN 0.663 nan 8.190 nan 0.000 0.451 690 S N -1.281 114.400 115.700 -0.032 0.000 2.368 690 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 690 S C 2.128 176.714 174.600 -0.023 0.000 1.030 690 S CA 1.994 60.180 58.200 -0.024 0.000 0.999 690 S CB -0.668 62.525 63.200 -0.012 0.000 0.844 690 S HN 0.680 nan 8.310 nan 0.000 0.459 691 c N 1.059 119.648 118.600 -0.018 0.000 2.432 691 c HA 0.059 4.629 4.570 -0.000 0.000 0.277 691 c C 2.535 176.611 174.090 -0.024 0.000 1.249 691 c CA 1.053 57.378 56.329 -0.008 0.000 1.725 691 c CB -1.669 40.849 42.510 0.013 0.000 2.028 691 c HN 0.702 nan 8.230 nan 0.000 0.477 692 L N 0.646 121.831 121.223 -0.062 0.000 2.217 692 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 692 L C 2.674 179.497 176.870 -0.078 0.000 1.107 692 L CA 1.972 56.752 54.840 -0.101 0.000 0.783 692 L CB -0.597 41.310 42.059 -0.255 0.000 0.919 692 L HN 0.594 nan 8.230 nan 0.000 0.442 693 T N -4.825 109.690 114.554 -0.065 0.000 3.037 693 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 693 T C 1.539 176.223 174.700 -0.027 0.000 1.079 693 T CA 0.474 62.546 62.100 -0.047 0.000 1.067 693 T CB 0.646 69.485 68.868 -0.048 0.000 0.948 693 T HN 0.382 nan 8.240 nan 0.000 0.496 694 G N 1.798 110.585 108.800 -0.022 0.000 2.162 694 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 694 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 694 G C -0.055 174.837 174.900 -0.013 0.000 0.976 694 G CA 0.147 45.239 45.100 -0.013 0.000 0.655 694 G HN 0.796 nan 8.290 nan 0.000 0.533 695 N N 1.652 120.342 118.700 -0.017 0.000 2.401 695 N HA 0.478 5.218 4.740 -0.000 0.000 0.255 695 N C -2.122 173.381 175.510 -0.012 0.000 1.110 695 N CA -1.530 51.512 53.050 -0.015 0.000 0.949 695 N CB 1.328 39.804 38.487 -0.019 0.000 1.110 695 N HN 0.116 nan 8.380 nan 0.000 0.490 696 P HA 0.037 nan 4.420 nan 0.000 0.272 696 P C -0.748 176.548 177.300 -0.007 0.000 1.240 696 P CA -0.338 62.759 63.100 -0.006 0.000 0.791 696 P CB 0.836 32.534 31.700 -0.004 0.000 0.978 697 V N 1.967 121.879 119.914 -0.004 0.000 2.612 697 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 697 V C 0.842 176.935 176.094 -0.002 0.000 1.046 697 V CA -0.778 61.520 62.300 -0.003 0.000 0.946 697 V CB 0.983 32.805 31.823 -0.001 0.000 1.003 697 V HN 0.414 nan 8.190 nan 0.000 0.459 698 R N 2.462 122.961 120.500 -0.001 0.000 2.421 698 R HA 0.278 4.618 4.340 -0.000 0.000 0.305 698 R C 1.048 177.351 176.300 0.004 0.000 1.039 698 R CA 0.331 56.432 56.100 0.001 0.000 1.003 698 R CB 0.492 30.793 30.300 0.002 0.000 0.959 698 R HN 0.900 nan 8.270 nan 0.000 0.427 699 A N 3.078 125.901 122.820 0.004 0.000 2.167 699 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 699 A C 1.137 178.725 177.584 0.007 0.000 1.151 699 A CA 0.909 52.948 52.037 0.004 0.000 0.735 699 A CB -0.029 18.972 19.000 0.002 0.000 0.802 699 A HN 0.823 nan 8.150 nan 0.000 0.467 700 D N 0.036 120.442 120.400 0.010 0.000 2.340 700 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 700 D C 0.541 176.855 176.300 0.023 0.000 1.039 700 D CA 0.653 54.662 54.000 0.015 0.000 0.866 700 D CB -0.627 40.183 40.800 0.017 0.000 0.913 700 D HN 0.348 nan 8.370 nan 0.000 0.523 701 V N -2.148 117.779 119.914 0.022 0.000 2.435 701 V HA 0.866 4.986 4.120 -0.000 0.000 0.290 701 V C -0.053 176.056 176.094 0.025 0.000 1.030 701 V CA -0.962 61.356 62.300 0.030 0.000 0.881 701 V CB 1.114 32.953 31.823 0.026 0.000 0.983 701 V HN 0.233 nan 8.190 nan 0.000 0.445 705 G N 2.687 111.507 108.800 0.034 0.000 2.308 705 G HA2 0.382 4.342 3.960 -0.000 0.000 0.288 705 G HA3 0.382 4.342 3.960 -0.000 0.000 0.288 705 G C -1.353 173.564 174.900 0.027 0.000 1.722 705 G CA -0.460 44.660 45.100 0.033 0.000 0.924 705 G HN 0.851 nan 8.290 nan 0.000 0.732 706 E N 1.678 121.892 120.200 0.024 0.000 2.316 706 E HA 0.492 4.841 4.350 -0.000 0.000 0.275 706 E C -0.220 176.390 176.600 0.017 0.000 1.029 706 E CA -0.605 55.805 56.400 0.017 0.000 0.871 706 E CB 1.049 30.756 29.700 0.012 0.000 1.022 706 E HN 0.470 nan 8.360 nan 0.000 0.418 707 I N 3.926 124.504 120.570 0.013 0.000 2.498 707 I HA 0.259 4.429 4.170 -0.000 0.000 0.301 707 I C -0.004 176.118 176.117 0.008 0.000 0.984 707 I CA -0.375 60.932 61.300 0.012 0.000 1.204 707 I CB 1.513 39.521 38.000 0.012 0.000 1.362 707 I HN 0.713 nan 8.210 nan 0.000 0.471 708 T N 3.479 118.038 114.554 0.008 0.000 2.952 708 T HA 0.303 4.653 4.350 -0.000 0.000 0.286 708 T C 0.932 175.634 174.700 0.004 0.000 1.024 708 T CA -0.817 61.285 62.100 0.005 0.000 1.029 708 T CB 1.584 70.455 68.868 0.004 0.000 1.094 708 T HN 0.398 nan 8.240 nan 0.000 0.515 709 L N 0.368 121.592 121.223 0.002 0.000 2.127 709 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 709 L C 2.695 179.566 176.870 0.002 0.000 1.089 709 L CA 1.616 56.457 54.840 0.002 0.000 0.757 709 L CB -0.987 41.072 42.059 -0.000 0.000 0.899 709 L HN 0.680 nan 8.230 nan 0.000 0.434 710 R N -0.546 119.955 120.500 0.001 0.000 2.328 710 R HA 0.135 4.475 4.340 -0.000 0.000 0.200 710 R C 1.249 177.548 176.300 -0.001 0.000 0.983 710 R CA 0.652 56.752 56.100 -0.001 0.000 1.062 710 R CB -0.286 30.013 30.300 -0.002 0.000 0.956 710 R HN 0.472 nan 8.270 nan 0.000 0.479 711 G N 1.021 109.822 108.800 0.001 0.000 2.148 711 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 711 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 711 G C 0.113 175.014 174.900 0.002 0.000 0.981 711 G CA 0.026 45.127 45.100 0.002 0.000 0.670 711 G HN 0.243 nan 8.290 nan 0.000 0.528 712 Q N -0.489 119.313 119.800 0.003 0.000 2.312 712 Q HA 0.553 4.893 4.340 -0.000 0.000 0.236 712 Q C 0.276 176.285 176.000 0.015 0.000 0.965 712 Q CA -0.355 55.451 55.803 0.006 0.000 0.894 712 Q CB 1.993 30.733 28.738 0.004 0.000 1.225 712 Q HN 0.294 nan 8.270 nan 0.000 0.478 713 V N 3.236 123.165 119.914 0.025 0.000 2.347 713 V HA 0.346 4.466 4.120 -0.000 0.000 0.280 713 V C 0.202 176.323 176.094 0.044 0.000 1.021 713 V CA -0.472 61.849 62.300 0.036 0.000 0.847 713 V CB 0.857 32.708 31.823 0.047 0.000 0.990 713 V HN 0.523 nan 8.190 nan 0.000 0.444 714 L N 7.197 128.441 121.223 0.035 0.000 2.379 714 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 714 L C -2.025 174.867 176.870 0.036 0.000 1.084 714 L CA -1.890 52.971 54.840 0.035 0.000 0.802 714 L CB 1.864 43.936 42.059 0.022 0.000 1.175 714 L HN 0.388 nan 8.230 nan 0.000 0.448 715 P HA 0.208 nan 4.420 nan 0.000 0.272 715 P C -1.061 176.251 177.300 0.019 0.000 1.223 715 P CA -0.190 62.927 63.100 0.029 0.000 0.784 715 P CB 0.921 32.636 31.700 0.025 0.000 0.923 716 I N -1.452 119.129 120.570 0.019 0.000 3.067 716 I HA 0.812 4.982 4.170 -0.000 0.000 0.312 716 I C 0.347 176.473 176.117 0.016 0.000 1.073 716 I CA -1.262 60.049 61.300 0.018 0.000 1.016 716 I CB 0.923 38.940 38.000 0.029 0.000 1.227 716 I HN 0.347 nan 8.210 nan 0.000 0.456 717 G N 0.199 109.008 108.800 0.015 0.000 2.522 717 G HA2 0.500 4.460 3.960 -0.000 0.000 0.304 717 G HA3 0.500 4.460 3.960 -0.000 0.000 0.304 717 G C 0.522 175.446 174.900 0.041 0.000 1.210 717 G CA -0.639 44.470 45.100 0.016 0.000 0.960 717 G HN 1.813 nan 8.290 nan 0.000 0.497 718 G N -0.898 107.928 108.800 0.044 0.000 2.323 718 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.292 718 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.292 718 G C 1.007 175.939 174.900 0.053 0.000 1.040 718 G CA 0.422 45.560 45.100 0.064 0.000 0.942 718 G HN 0.626 nan 8.290 nan 0.000 0.506 719 L N -1.013 120.229 121.223 0.032 0.000 2.079 719 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 719 L C 2.922 179.803 176.870 0.019 0.000 1.081 719 L CA 2.695 57.549 54.840 0.022 0.000 0.752 719 L CB -0.449 41.615 42.059 0.007 0.000 0.896 719 L HN 0.557 nan 8.230 nan 0.000 0.433 720 K N -0.089 120.321 120.400 0.016 0.000 1.991 720 K HA -0.290 4.030 4.320 -0.000 0.000 0.212 720 K C 1.916 178.529 176.600 0.021 0.000 1.049 720 K CA 2.092 58.386 56.287 0.012 0.000 0.932 720 K CB -0.238 32.269 32.500 0.011 0.000 0.717 720 K HN 0.255 nan 8.250 nan 0.000 0.441 721 E N 1.184 121.402 120.200 0.031 0.000 2.150 721 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 721 E C 1.650 178.266 176.600 0.027 0.000 0.985 721 E CA 1.287 57.705 56.400 0.030 0.000 0.814 721 E CB 0.210 29.933 29.700 0.039 0.000 0.752 721 E HN 0.165 nan 8.360 nan 0.000 0.466 722 K N -0.029 120.391 120.400 0.033 0.000 2.026 722 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 722 K C 2.130 178.747 176.600 0.030 0.000 1.048 722 K CA 1.304 57.609 56.287 0.030 0.000 0.929 722 K CB -0.079 32.443 32.500 0.037 0.000 0.713 722 K HN 0.197 nan 8.250 nan 0.000 0.439 723 L N 0.878 122.118 121.223 0.029 0.000 2.156 723 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 723 L C 2.307 179.211 176.870 0.057 0.000 1.095 723 L CA 0.509 55.368 54.840 0.032 0.000 0.770 723 L CB -0.318 41.749 42.059 0.012 0.000 0.914 723 L HN 0.237 nan 8.230 nan 0.000 0.439 724 L N 0.007 121.261 121.223 0.052 0.000 2.012 724 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 724 L C 2.864 179.786 176.870 0.087 0.000 1.073 724 L CA 1.907 56.798 54.840 0.085 0.000 0.748 724 L CB -0.846 41.244 42.059 0.053 0.000 0.891 724 L HN 0.285 nan 8.230 nan 0.000 0.431 725 A N -0.343 122.502 122.820 0.041 0.000 1.933 725 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 725 A C 2.484 180.078 177.584 0.016 0.000 1.175 725 A CA 1.732 53.777 52.037 0.014 0.000 0.628 725 A CB -0.543 18.454 19.000 -0.004 0.000 0.814 725 A HN 0.464 nan 8.150 nan 0.000 0.444 726 A N -1.184 121.659 122.820 0.038 0.000 1.898 726 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 726 A C 2.127 179.744 177.584 0.054 0.000 1.181 726 A CA 1.685 53.745 52.037 0.039 0.000 0.620 726 A CB -0.970 18.057 19.000 0.046 0.000 0.819 726 A HN 0.795 nan 8.150 nan 0.000 0.442 727 H N -0.300 118.766 119.070 -0.007 0.000 2.321 727 H HA -0.059 4.497 4.556 0.000 0.000 0.300 727 H C 2.246 177.570 175.328 -0.008 0.000 1.087 727 H CA 1.716 57.760 56.048 -0.007 0.000 1.319 727 H CB -0.051 29.706 29.762 -0.008 0.000 1.379 727 H HN 0.424 nan 8.280 nan 0.000 0.501 728 R N -0.291 120.082 120.500 -0.212 0.000 2.115 728 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 728 R C 2.551 178.752 176.300 -0.164 0.000 1.111 728 R CA 0.810 56.764 56.100 -0.244 0.000 0.976 728 R CB -0.258 29.983 30.300 -0.099 0.000 0.870 728 R HN 0.348 nan 8.270 nan 0.000 0.445 729 G N -0.275 108.467 108.800 -0.098 0.000 2.679 729 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 729 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 729 G C 0.840 175.703 174.900 -0.063 0.000 1.137 729 G CA 0.502 45.563 45.100 -0.065 0.000 0.787 729 G HN 0.478 nan 8.290 nan 0.000 0.534 730 G N -0.197 108.552 108.800 -0.085 0.000 2.198 730 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 730 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 730 G C 0.247 175.137 174.900 -0.017 0.000 1.042 730 G CA -0.061 45.004 45.100 -0.057 0.000 0.791 730 G HN 0.306 nan 8.290 nan 0.000 0.502 731 I N 0.181 120.749 120.570 -0.003 0.000 2.474 731 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 731 I C 1.421 177.556 176.117 0.030 0.000 1.048 731 I CA 0.153 61.462 61.300 0.015 0.000 1.383 731 I CB 1.489 39.501 38.000 0.020 0.000 1.412 731 I HN 0.284 nan 8.210 nan 0.000 0.531 732 K N 3.666 124.084 120.400 0.030 0.000 2.067 732 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 732 K C 0.158 176.785 176.600 0.046 0.000 1.048 732 K CA 1.008 57.317 56.287 0.037 0.000 0.954 732 K CB 0.404 32.924 32.500 0.033 0.000 0.737 732 K HN 0.623 nan 8.250 nan 0.000 0.444 733 T N 1.734 116.321 114.554 0.056 0.000 2.848 733 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 733 T C -1.346 173.403 174.700 0.081 0.000 0.995 733 T CA -0.774 61.378 62.100 0.087 0.000 0.970 733 T CB 1.827 70.767 68.868 0.120 0.000 0.976 733 T HN 0.118 nan 8.240 nan 0.000 0.441 734 V N 1.917 121.881 119.914 0.083 0.000 2.487 734 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 734 V C -1.145 175.008 176.094 0.097 0.000 1.028 734 V CA -1.103 61.239 62.300 0.071 0.000 0.860 734 V CB 1.213 33.062 31.823 0.044 0.000 0.991 734 V HN 0.536 nan 8.190 nan 0.000 0.427 735 L N 6.846 128.122 121.223 0.089 0.000 2.276 735 L HA 0.681 5.021 4.340 -0.000 0.000 0.286 735 L C 0.022 176.933 176.870 0.069 0.000 1.061 735 L CA -0.155 54.742 54.840 0.095 0.000 0.807 735 L CB 0.839 42.940 42.059 0.071 0.000 1.177 735 L HN 0.908 nan 8.230 nan 0.000 0.429 736 I N 0.933 121.545 120.570 0.070 0.000 2.892 736 I HA 0.725 4.895 4.170 -0.000 0.000 0.306 736 I C -2.648 173.507 176.117 0.063 0.000 1.078 736 I CA -2.671 58.659 61.300 0.049 0.000 1.032 736 I CB 2.366 40.380 38.000 0.024 0.000 1.229 736 I HN 0.314 nan 8.210 nan 0.000 0.435 737 P HA 0.102 nan 4.420 nan 0.000 0.268 737 P C 0.110 177.472 177.300 0.103 0.000 1.205 737 P CA 0.017 63.170 63.100 0.088 0.000 0.771 737 P CB 0.328 32.067 31.700 0.065 0.000 0.858 738 F N 2.942 122.902 119.950 0.017 0.000 2.120 738 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 738 F C 1.789 177.595 175.800 0.010 0.000 1.095 738 F CA 1.856 59.865 58.000 0.015 0.000 1.249 738 F CB -0.108 38.901 39.000 0.014 0.000 0.995 738 F HN 0.339 nan 8.300 nan 0.000 0.480 739 E N -0.151 120.132 120.200 0.137 0.000 2.478 739 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 739 E C 1.176 177.759 176.600 -0.028 0.000 1.046 739 E CA 0.630 57.060 56.400 0.049 0.000 0.870 739 E CB -0.442 29.310 29.700 0.087 0.000 0.818 739 E HN 0.532 nan 8.360 nan 0.000 0.527 740 N N -0.573 118.101 118.700 -0.044 0.000 2.336 740 N HA 0.027 4.766 4.740 -0.000 0.000 0.189 740 N C 0.992 176.442 175.510 -0.100 0.000 1.113 740 N CA -0.003 53.016 53.050 -0.052 0.000 0.858 740 N CB 0.310 38.783 38.487 -0.022 0.000 0.970 740 N HN -0.002 nan 8.380 nan 0.000 0.471 741 K N 0.570 120.857 120.400 -0.188 0.000 2.063 741 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 741 K C 1.648 178.160 176.600 -0.147 0.000 1.048 741 K CA 0.950 57.103 56.287 -0.224 0.000 0.928 741 K CB 0.110 32.361 32.500 -0.416 0.000 0.713 741 K HN 0.079 nan 8.250 nan 0.000 0.442 742 R N 1.156 121.581 120.500 -0.125 0.000 2.152 742 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 742 R C 1.274 177.539 176.300 -0.058 0.000 1.117 742 R CA 1.178 57.230 56.100 -0.080 0.000 0.981 742 R CB -0.533 29.731 30.300 -0.060 0.000 0.870 742 R HN 0.317 nan 8.270 nan 0.000 0.451 743 D N 0.561 120.928 120.400 -0.055 0.000 2.310 743 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 743 D C 1.839 178.114 176.300 -0.041 0.000 0.965 743 D CA 0.487 54.463 54.000 -0.039 0.000 0.879 743 D CB -0.074 40.708 40.800 -0.029 0.000 0.921 743 D HN 0.206 nan 8.370 nan 0.000 0.510 744 L N 0.623 121.813 121.223 -0.055 0.000 2.265 744 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 744 L C 2.338 179.179 176.870 -0.048 0.000 1.117 744 L CA 0.825 55.633 54.840 -0.054 0.000 0.782 744 L CB -0.267 41.751 42.059 -0.069 0.000 0.914 744 L HN 0.052 nan 8.230 nan 0.000 0.441 745 E N 0.973 121.147 120.200 -0.044 0.000 2.150 745 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 745 E C 1.826 178.407 176.600 -0.032 0.000 0.985 745 E CA 1.136 57.514 56.400 -0.037 0.000 0.814 745 E CB 0.142 29.822 29.700 -0.034 0.000 0.752 745 E HN 0.629 nan 8.360 nan 0.000 0.466 746 E N 0.503 120.685 120.200 -0.029 0.000 2.482 746 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 746 E C 0.409 176.994 176.600 -0.025 0.000 1.047 746 E CA -0.003 56.383 56.400 -0.023 0.000 0.869 746 E CB 0.083 29.772 29.700 -0.018 0.000 0.836 746 E HN 0.154 nan 8.360 nan 0.000 0.520 747 I N 3.086 123.637 120.570 -0.032 0.000 2.474 747 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 747 I C -2.090 173.998 176.117 -0.047 0.000 1.048 747 I CA -2.855 58.423 61.300 -0.037 0.000 1.383 747 I CB 0.213 38.188 38.000 -0.042 0.000 1.412 747 I HN -0.141 nan 8.210 nan 0.000 0.531 748 P HA 0.065 nan 4.420 nan 0.000 0.266 748 P C 0.413 177.667 177.300 -0.077 0.000 1.195 748 P CA -0.074 62.988 63.100 -0.063 0.000 0.768 748 P CB 0.707 32.364 31.700 -0.073 0.000 0.838 749 D N 1.876 122.238 120.400 -0.063 0.000 2.133 749 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 749 D C 1.565 177.815 176.300 -0.083 0.000 0.997 749 D CA 1.407 55.370 54.000 -0.062 0.000 0.840 749 D CB -0.435 40.337 40.800 -0.046 0.000 0.947 749 D HN 0.536 nan 8.370 nan 0.000 0.452 750 N N 1.350 119.989 118.700 -0.102 0.000 2.244 750 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 750 N C 2.046 177.422 175.510 -0.223 0.000 1.016 750 N CA 1.876 54.847 53.050 -0.131 0.000 0.866 750 N CB -0.527 37.890 38.487 -0.117 0.000 0.980 750 N HN 0.301 nan 8.380 nan 0.000 0.430 751 V N -0.491 119.253 119.914 -0.283 0.000 2.358 751 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 751 V C 2.455 178.462 176.094 -0.145 0.000 1.047 751 V CA 0.880 62.992 62.300 -0.315 0.000 1.035 751 V CB -0.640 31.022 31.823 -0.270 0.000 0.658 751 V HN 0.062 nan 8.190 nan 0.000 0.452 752 I N 1.435 121.941 120.570 -0.105 0.000 2.361 752 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 752 I C 2.939 179.018 176.117 -0.063 0.000 1.133 752 I CA 1.874 63.130 61.300 -0.073 0.000 1.413 752 I CB -1.697 36.264 38.000 -0.064 0.000 1.073 752 I HN 0.457 nan 8.210 nan 0.000 0.424 753 A N 0.825 123.606 122.820 -0.065 0.000 1.858 753 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 753 A C 2.147 179.714 177.584 -0.029 0.000 1.190 753 A CA 2.129 54.139 52.037 -0.045 0.000 0.617 753 A CB -0.822 18.152 19.000 -0.043 0.000 0.827 753 A HN 0.401 nan 8.150 nan 0.000 0.443 754 D N -0.723 119.659 120.400 -0.029 0.000 2.149 754 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 754 D C 0.548 176.866 176.300 0.030 0.000 0.990 754 D CA 0.809 54.825 54.000 0.026 0.000 0.839 754 D CB -0.100 40.758 40.800 0.096 0.000 0.948 754 D HN 0.371 nan 8.370 nan 0.000 0.460 755 L N 0.624 121.851 121.223 0.006 0.000 2.317 755 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 755 L C -0.442 176.413 176.870 -0.025 0.000 1.024 755 L CA -0.910 53.935 54.840 0.008 0.000 0.810 755 L CB 1.704 43.769 42.059 0.010 0.000 1.240 755 L HN -0.114 nan 8.230 nan 0.000 0.427 756 D N 4.420 124.805 120.400 -0.025 0.000 2.441 756 D HA 0.290 4.930 4.640 -0.000 0.000 0.221 756 D C -0.398 175.825 176.300 -0.128 0.000 1.156 756 D CA -0.156 53.789 54.000 -0.091 0.000 0.896 756 D CB 0.373 41.147 40.800 -0.043 0.000 1.028 756 D HN 0.227 nan 8.370 nan 0.000 0.509 757 I N 4.516 124.986 120.570 -0.166 0.000 2.312 757 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 757 I C 0.289 176.284 176.117 -0.202 0.000 1.031 757 I CA -0.511 60.720 61.300 -0.116 0.000 1.293 757 I CB 0.767 38.722 38.000 -0.074 0.000 1.403 757 I HN 0.234 nan 8.210 nan 0.000 0.484 758 H N 7.032 126.112 119.070 0.017 0.000 2.623 758 H HA 0.325 4.881 4.556 0.000 0.000 0.299 758 H C -2.404 172.951 175.328 0.045 0.000 1.052 758 H CA -2.003 54.064 56.048 0.031 0.000 1.231 758 H CB 1.287 31.070 29.762 0.034 0.000 1.389 758 H HN 0.262 nan 8.280 nan 0.000 0.469 759 P HA 0.030 nan 4.420 nan 0.000 0.275 759 P C -0.359 177.094 177.300 0.255 0.000 1.227 759 P CA -0.352 62.844 63.100 0.159 0.000 0.781 759 P CB 1.128 32.853 31.700 0.042 0.000 0.906 760 V N 0.407 120.453 119.914 0.220 0.000 2.876 760 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 760 V C 0.386 176.572 176.094 0.154 0.000 1.085 760 V CA -0.578 61.819 62.300 0.161 0.000 0.945 760 V CB 2.609 34.489 31.823 0.095 0.000 1.017 760 V HN 0.364 nan 8.190 nan 0.000 0.428 761 K N 1.468 121.906 120.400 0.063 0.000 2.365 761 K HA 0.417 4.737 4.320 -0.000 0.000 0.195 761 K C 0.260 176.862 176.600 0.004 0.000 1.079 761 K CA 0.058 56.352 56.287 0.011 0.000 0.979 761 K CB 0.635 33.066 32.500 -0.114 0.000 0.929 761 K HN 0.709 nan 8.250 nan 0.000 0.523 762 R N 0.036 120.536 120.500 0.001 0.000 2.771 762 R HA 0.240 4.580 4.340 -0.000 0.000 0.274 762 R C 0.386 176.687 176.300 0.003 0.000 0.987 762 R CA -0.567 55.531 56.100 -0.004 0.000 0.908 762 R CB 1.174 31.464 30.300 -0.017 0.000 1.213 762 R HN -0.142 nan 8.270 nan 0.000 0.468 763 I N 2.058 122.629 120.570 0.002 0.000 2.423 763 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 763 I C 1.491 177.605 176.117 -0.005 0.000 1.151 763 I CA 1.722 63.023 61.300 0.001 0.000 1.421 763 I CB -0.138 37.863 38.000 0.001 0.000 1.079 763 I HN 0.649 nan 8.210 nan 0.000 0.431 764 E N 0.609 120.804 120.200 -0.008 0.000 2.070 764 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 764 E C 2.151 178.742 176.600 -0.015 0.000 1.004 764 E CA 1.954 58.346 56.400 -0.013 0.000 0.805 764 E CB -0.221 29.470 29.700 -0.015 0.000 0.744 764 E HN 0.600 nan 8.360 nan 0.000 0.451 765 E N -0.247 119.945 120.200 -0.013 0.000 2.072 765 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 765 E C 2.157 178.746 176.600 -0.019 0.000 0.985 765 E CA 1.069 57.460 56.400 -0.016 0.000 0.801 765 E CB -0.007 29.690 29.700 -0.004 0.000 0.750 765 E HN 0.067 nan 8.360 nan 0.000 0.452 766 V N 1.760 121.670 119.914 -0.006 0.000 2.282 766 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 766 V C 2.318 178.404 176.094 -0.014 0.000 1.057 766 V CA 1.613 63.910 62.300 -0.004 0.000 1.032 766 V CB -0.451 31.376 31.823 0.007 0.000 0.645 766 V HN 0.286 nan 8.190 nan 0.000 0.447 767 L N -0.699 120.515 121.223 -0.015 0.000 2.072 767 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 767 L C 2.662 179.518 176.870 -0.024 0.000 1.079 767 L CA 1.887 56.717 54.840 -0.018 0.000 0.752 767 L CB -1.024 41.025 42.059 -0.018 0.000 0.906 767 L HN 0.349 nan 8.230 nan 0.000 0.436 768 T N 0.484 115.021 114.554 -0.028 0.000 2.699 768 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 768 T C 1.926 176.599 174.700 -0.045 0.000 1.036 768 T CA 1.383 63.463 62.100 -0.034 0.000 1.147 768 T CB -0.183 68.664 68.868 -0.036 0.000 0.862 768 T HN 0.200 nan 8.240 nan 0.000 0.446 769 L N -0.194 120.995 121.223 -0.056 0.000 2.270 769 L HA 0.171 4.511 4.340 -0.000 0.000 0.210 769 L C 2.689 179.529 176.870 -0.051 0.000 1.104 769 L CA 0.726 55.517 54.840 -0.080 0.000 0.804 769 L CB -0.284 41.703 42.059 -0.120 0.000 0.937 769 L HN 0.235 nan 8.230 nan 0.000 0.450 770 A N -0.703 122.099 122.820 -0.031 0.000 2.014 770 A HA 0.261 4.581 4.320 -0.000 0.000 0.210 770 A C 1.006 178.581 177.584 -0.015 0.000 1.188 770 A CA -0.059 51.968 52.037 -0.017 0.000 0.731 770 A CB 0.081 19.076 19.000 -0.008 0.000 0.858 770 A HN 0.159 nan 8.150 nan 0.000 0.464 771 L N -0.184 121.029 121.223 -0.018 0.000 2.375 771 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 771 L C 1.492 178.352 176.870 -0.016 0.000 1.107 771 L CA -0.298 54.532 54.840 -0.016 0.000 0.806 771 L CB 1.081 43.130 42.059 -0.018 0.000 1.146 771 L HN 0.472 nan 8.230 nan 0.000 0.447 772 Q N 1.331 121.124 119.800 -0.012 0.000 2.123 772 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 772 Q C 1.065 177.058 176.000 -0.011 0.000 0.966 772 Q CA 1.489 57.286 55.803 -0.010 0.000 0.845 772 Q CB 0.326 29.059 28.738 -0.008 0.000 0.907 772 Q HN 0.684 nan 8.270 nan 0.000 0.439 773 N N -0.321 118.372 118.700 -0.012 0.000 2.482 773 N HA 0.067 4.807 4.740 -0.000 0.000 0.179 773 N C -0.065 175.437 175.510 -0.013 0.000 1.039 773 N CA 0.750 53.793 53.050 -0.011 0.000 0.884 773 N CB 0.870 39.350 38.487 -0.011 0.000 1.113 773 N HN 0.319 nan 8.380 nan 0.000 0.440 774 E N 0.000 120.191 120.200 -0.016 0.000 2.725 774 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 774 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 774 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 774 E HN 0.000 nan 8.360 nan 0.000 0.440