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 1o91_1_A DATA FIRST_RESID 613 DATA SEQUENCE EMPAFTAELT VPFPPVGAPV KFDKLLYNGR QNYNPQTGIF TCEVPGVYYF DATA SEQUENCE AYHVHCKGGN VWVALFKNNE PMMYTYDEYK KGFLDQASGS AVLLLRPGDQ DATA SEQUENCE VFLQMPSEQA AGLYAGQYVH SSFSGYLLYP M 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 613 E HA 0.000 nan 4.350 nan 0.000 0.291 613 E C 0.000 176.659 176.600 0.098 0.000 1.382 613 E CA 0.000 56.449 56.400 0.081 0.000 0.976 613 E CB 0.000 29.745 29.700 0.075 0.000 0.812 614 M N 3.288 122.960 119.600 0.120 0.000 2.314 614 M HA 0.406 4.876 4.480 -0.016 0.000 0.342 614 M C -2.365 174.059 176.300 0.205 0.000 1.171 614 M CA -2.661 52.719 55.300 0.133 0.000 1.098 614 M CB 0.303 32.957 32.600 0.090 0.000 1.559 614 M HN 0.259 nan 8.290 nan 0.000 0.459 615 P HA 0.407 nan 4.420 nan 0.000 0.276 615 P C -1.255 176.299 177.300 0.423 0.000 1.264 615 P CA -0.055 63.288 63.100 0.405 0.000 0.769 615 P CB 0.471 32.527 31.700 0.593 0.000 0.840 616 A N 3.841 126.930 122.820 0.447 0.000 2.577 616 A HA 0.792 5.103 4.320 -0.016 0.000 0.297 616 A C -1.418 176.457 177.584 0.485 0.000 1.060 616 A CA -0.536 51.742 52.037 0.401 0.000 0.697 616 A CB 0.908 20.099 19.000 0.320 0.000 1.281 616 A HN 0.466 nan 8.150 nan 0.000 0.402 617 F N -1.123 118.918 119.950 0.151 0.000 2.741 617 F HA 0.881 5.399 4.527 -0.015 0.000 0.311 617 F C -0.894 174.870 175.800 -0.060 0.000 1.149 617 F CA -0.585 57.459 58.000 0.073 0.000 0.930 617 F CB 1.476 40.489 39.000 0.022 0.000 1.312 617 F HN 0.484 nan 8.300 nan 0.000 0.450 618 T N 1.863 116.395 114.554 -0.036 0.000 3.109 618 T HA 0.770 5.111 4.350 -0.016 0.000 0.311 618 T C -1.265 173.440 174.700 0.008 0.000 1.011 618 T CA -0.412 61.584 62.100 -0.172 0.000 1.026 618 T CB 1.322 70.137 68.868 -0.090 0.000 1.047 618 T HN 1.044 nan 8.240 nan 0.000 0.448 619 A N 3.360 126.147 122.820 -0.054 0.000 2.355 619 A HA 0.826 5.137 4.320 -0.016 0.000 0.317 619 A C -0.574 177.073 177.584 0.105 0.000 1.094 619 A CA -0.817 51.236 52.037 0.027 0.000 0.764 619 A CB 1.145 20.075 19.000 -0.117 0.000 1.230 619 A HN 0.762 nan 8.150 nan 0.000 0.448 620 E N 0.807 121.109 120.200 0.170 0.000 2.207 620 E HA 0.475 4.815 4.350 -0.016 0.000 0.270 620 E C -1.366 175.438 176.600 0.340 0.000 0.927 620 E CA -0.897 55.637 56.400 0.223 0.000 0.799 620 E CB 2.472 32.108 29.700 -0.106 0.000 1.172 620 E HN 0.491 nan 8.360 nan 0.000 0.404 621 L N 2.182 123.649 121.223 0.407 0.000 2.289 621 L HA 0.254 4.585 4.340 -0.016 0.000 0.285 621 L C 0.750 177.698 176.870 0.130 0.000 1.049 621 L CA 0.350 55.294 54.840 0.172 0.000 0.804 621 L CB 1.186 43.233 42.059 -0.020 0.000 1.195 621 L HN 0.740 nan 8.230 nan 0.000 0.428 622 T N 1.008 115.593 114.554 0.052 0.000 3.010 622 T HA 0.266 4.607 4.350 -0.016 0.000 0.257 622 T C 0.132 174.772 174.700 -0.100 0.000 1.020 622 T CA 0.446 62.554 62.100 0.013 0.000 0.938 622 T CB -0.209 68.680 68.868 0.036 0.000 1.049 622 T HN 0.415 nan 8.240 nan 0.000 0.522 623 V N 0.182 120.019 119.914 -0.128 0.000 2.495 623 V HA 0.768 4.879 4.120 -0.016 0.000 0.298 623 V C -2.949 172.975 176.094 -0.283 0.000 1.031 623 V CA -2.880 59.312 62.300 -0.181 0.000 0.871 623 V CB 1.917 33.676 31.823 -0.108 0.000 0.988 623 V HN -0.002 nan 8.190 nan 0.000 0.432 624 P HA 0.385 nan 4.420 nan 0.000 0.274 624 P C -0.263 176.764 177.300 -0.456 0.000 1.246 624 P CA -0.145 62.514 63.100 -0.735 0.000 0.795 624 P CB 0.309 31.255 31.700 -1.258 0.000 1.006 625 F N -2.274 117.651 119.950 -0.042 0.000 2.555 625 F HA -0.164 4.352 4.527 -0.017 0.000 0.252 625 F C -1.314 174.463 175.800 -0.039 0.000 1.036 625 F CA -0.964 57.026 58.000 -0.016 0.000 0.963 625 F CB -1.880 37.123 39.000 0.004 0.000 1.076 625 F HN 0.319 nan 8.300 nan 0.000 0.832 626 P HA 0.316 nan 4.420 nan 0.000 0.276 626 P C -2.394 174.921 177.300 0.025 0.000 1.252 626 P CA -1.344 61.755 63.100 -0.001 0.000 0.802 626 P CB 0.479 32.124 31.700 -0.090 0.000 1.035 627 P HA 0.096 nan 4.420 nan 0.000 0.269 627 P C -0.292 177.004 177.300 -0.008 0.000 1.209 627 P CA -0.045 63.051 63.100 -0.005 0.000 0.776 627 P CB 0.281 31.964 31.700 -0.028 0.000 0.876 628 V N 1.838 121.756 119.914 0.007 0.000 2.785 628 V HA 0.437 4.548 4.120 -0.016 0.000 0.300 628 V C 1.460 177.545 176.094 -0.015 0.000 1.062 628 V CA 1.015 63.323 62.300 0.014 0.000 1.029 628 V CB 0.401 32.250 31.823 0.044 0.000 1.024 628 V HN 0.977 nan 8.190 nan 0.000 0.477 629 G N 2.454 111.239 108.800 -0.025 0.000 2.155 629 G HA2 0.050 4.000 3.960 -0.016 0.000 0.257 629 G HA3 0.050 4.000 3.960 -0.016 0.000 0.257 629 G C 0.104 174.935 174.900 -0.117 0.000 0.983 629 G CA 0.423 45.488 45.100 -0.059 0.000 0.676 629 G HN 1.712 nan 8.290 nan 0.000 0.528 630 A N -0.948 121.795 122.820 -0.128 0.000 2.572 630 A HA 0.873 5.184 4.320 -0.016 0.000 0.295 630 A C -2.950 174.521 177.584 -0.188 0.000 1.072 630 A CA -1.263 50.660 52.037 -0.190 0.000 0.691 630 A CB 1.425 20.332 19.000 -0.155 0.000 1.291 630 A HN 0.060 nan 8.150 nan 0.000 0.404 631 P HA 0.179 nan 4.420 nan 0.000 0.264 631 P C -0.377 176.874 177.300 -0.081 0.000 1.183 631 P CA 0.096 63.084 63.100 -0.187 0.000 0.763 631 P CB 0.446 31.895 31.700 -0.417 0.000 0.807 632 V N 5.237 125.141 119.914 -0.018 0.000 2.470 632 V HA 0.014 4.125 4.120 -0.016 0.000 0.276 632 V C 0.985 177.018 176.094 -0.102 0.000 1.040 632 V CA 0.275 62.481 62.300 -0.156 0.000 1.008 632 V CB -0.040 31.587 31.823 -0.327 0.000 0.990 632 V HN 0.438 nan 8.190 nan 0.000 0.477 633 K N 5.897 126.222 120.400 -0.125 0.000 2.187 633 K HA 0.291 4.602 4.320 -0.016 0.000 0.242 633 K C -0.673 175.962 176.600 0.057 0.000 1.179 633 K CA -0.088 56.215 56.287 0.027 0.000 1.097 633 K CB -0.077 32.414 32.500 -0.015 0.000 1.634 633 K HN 0.458 nan 8.250 nan 0.000 0.335 634 F N 2.837 122.967 119.950 0.300 0.000 2.557 634 F HA -0.069 4.448 4.527 -0.015 0.000 0.384 634 F C 1.730 177.701 175.800 0.285 0.000 1.057 634 F CA 0.125 58.286 58.000 0.268 0.000 1.169 634 F CB 0.302 39.476 39.000 0.291 0.000 1.070 634 F HN 0.521 nan 8.300 nan 0.000 0.554 635 D N 2.192 122.762 120.400 0.283 0.000 2.240 635 D HA -0.079 4.552 4.640 -0.016 0.000 0.206 635 D C 0.549 176.957 176.300 0.181 0.000 0.963 635 D CA 0.220 54.341 54.000 0.201 0.000 0.863 635 D CB 0.078 40.937 40.800 0.099 0.000 0.973 635 D HN 0.391 nan 8.370 nan 0.000 0.501 636 K N 1.294 121.790 120.400 0.159 0.000 2.262 636 K HA 0.301 4.612 4.320 -0.016 0.000 0.282 636 K C -0.517 176.144 176.600 0.102 0.000 1.066 636 K CA -0.399 55.947 56.287 0.098 0.000 0.901 636 K CB 0.816 33.337 32.500 0.036 0.000 1.089 636 K HN 0.062 nan 8.250 nan 0.000 0.476 637 L N 6.238 127.525 121.223 0.106 0.000 2.292 637 L HA 0.235 4.565 4.340 -0.016 0.000 0.284 637 L C 1.038 177.955 176.870 0.080 0.000 1.065 637 L CA -0.449 54.458 54.840 0.113 0.000 0.806 637 L CB 1.119 43.257 42.059 0.132 0.000 1.175 637 L HN 0.685 nan 8.230 nan 0.000 0.431 638 L N 3.090 124.366 121.223 0.088 0.000 2.470 638 L HA 0.210 4.541 4.340 -0.016 0.000 0.219 638 L C -0.455 176.533 176.870 0.197 0.000 1.071 638 L CA 0.299 55.194 54.840 0.093 0.000 0.850 638 L CB 0.436 42.525 42.059 0.050 0.000 1.040 638 L HN 0.506 nan 8.230 nan 0.000 0.475 639 Y N -0.556 119.775 120.300 0.053 0.000 2.565 639 Y HA 0.348 4.889 4.550 -0.015 0.000 0.330 639 Y C -1.326 174.662 175.900 0.148 0.000 1.150 639 Y CA -1.562 56.581 58.100 0.071 0.000 1.055 639 Y CB 1.257 39.736 38.460 0.032 0.000 1.337 639 Y HN -0.126 nan 8.280 nan 0.000 0.457 640 N N 2.496 120.833 118.700 -0.605 0.000 2.725 640 N HA 0.239 4.970 4.740 -0.016 0.000 0.225 640 N C -0.951 174.333 175.510 -0.377 0.000 1.465 640 N CA 0.269 53.184 53.050 -0.224 0.000 0.830 640 N CB 0.514 38.994 38.487 -0.012 0.000 1.460 640 N HN 0.986 nan 8.380 nan 0.000 0.538 641 G N 1.092 109.545 108.800 -0.579 0.000 2.305 641 G HA2 0.228 4.179 3.960 -0.016 0.000 0.243 641 G HA3 0.228 4.179 3.960 -0.016 0.000 0.243 641 G C 0.592 175.506 174.900 0.023 0.000 1.288 641 G CA 0.058 45.030 45.100 -0.213 0.000 0.901 641 G HN 0.664 nan 8.290 nan 0.000 0.516 642 R N 0.644 121.151 120.500 0.011 0.000 3.884 642 R HA -0.241 4.090 4.340 -0.016 0.000 0.464 642 R C 0.874 177.177 176.300 0.005 0.000 0.963 642 R CA 1.232 57.353 56.100 0.035 0.000 1.408 642 R CB -1.537 28.818 30.300 0.092 0.000 2.054 642 R HN 0.838 nan 8.270 nan 0.000 0.522 643 Q N -0.912 118.884 119.800 -0.006 0.000 2.453 643 Q HA -0.237 4.094 4.340 -0.016 0.000 0.294 643 Q C -0.008 175.960 176.000 -0.052 0.000 1.295 643 Q CA 0.807 56.596 55.803 -0.022 0.000 0.853 643 Q CB -0.906 27.805 28.738 -0.044 0.000 1.193 643 Q HN 0.424 nan 8.270 nan 0.000 0.461 644 N N -0.493 118.190 118.700 -0.028 0.000 2.467 644 N HA -0.028 4.703 4.740 -0.016 0.000 0.184 644 N C -0.190 175.144 175.510 -0.294 0.000 1.106 644 N CA 0.604 53.513 53.050 -0.236 0.000 0.892 644 N CB 0.190 38.423 38.487 -0.424 0.000 0.969 644 N HN 0.406 nan 8.380 nan 0.000 0.454 645 Y N 1.164 121.320 120.300 -0.240 0.000 2.330 645 Y HA 0.406 4.947 4.550 -0.015 0.000 0.336 645 Y C -0.545 175.235 175.900 -0.199 0.000 1.036 645 Y CA -1.134 56.751 58.100 -0.360 0.000 1.125 645 Y CB 0.672 38.592 38.460 -0.899 0.000 1.194 645 Y HN -0.186 nan 8.280 nan 0.000 0.469 646 N N 7.871 125.993 118.700 -0.964 0.000 2.443 646 N HA 0.329 5.060 4.740 -0.016 0.000 0.269 646 N C -2.399 172.659 175.510 -0.754 0.000 0.985 646 N CA -2.441 50.235 53.050 -0.624 0.000 0.921 646 N CB 2.228 40.489 38.487 -0.376 0.000 1.195 646 N HN 0.392 nan 8.380 nan 0.000 0.492 647 P HA -0.094 nan 4.420 nan 0.000 0.219 647 P C 0.916 178.169 177.300 -0.079 0.000 1.146 647 P CA 1.090 64.158 63.100 -0.053 0.000 0.808 647 P CB 0.494 32.252 31.700 0.096 0.000 0.779 648 Q N -1.276 118.445 119.800 -0.132 0.000 2.378 648 Q HA -0.021 4.309 4.340 -0.016 0.000 0.205 648 Q C 1.681 177.601 176.000 -0.134 0.000 0.954 648 Q CA 1.762 57.501 55.803 -0.107 0.000 0.901 648 Q CB -0.642 28.035 28.738 -0.101 0.000 0.981 648 Q HN 0.407 nan 8.270 nan 0.000 0.483 649 T N -5.911 108.526 114.554 -0.194 0.000 2.954 649 T HA 0.325 4.666 4.350 -0.016 0.000 0.252 649 T C 1.341 175.938 174.700 -0.172 0.000 0.983 649 T CA 0.690 62.672 62.100 -0.197 0.000 0.941 649 T CB 0.691 69.422 68.868 -0.227 0.000 1.141 649 T HN 0.258 nan 8.240 nan 0.000 0.500 650 G N 1.716 110.415 108.800 -0.170 0.000 2.148 650 G HA2 -0.201 3.750 3.960 -0.016 0.000 0.254 650 G HA3 -0.201 3.750 3.960 -0.016 0.000 0.254 650 G C -0.029 175.017 174.900 0.244 0.000 0.981 650 G CA 0.358 45.539 45.100 0.135 0.000 0.670 650 G HN 0.687 nan 8.290 nan 0.000 0.528 651 I N -0.021 120.504 120.570 -0.074 0.000 2.412 651 I HA 0.574 4.735 4.170 -0.016 0.000 0.296 651 I C -0.074 176.087 176.117 0.073 0.000 0.987 651 I CA -1.207 60.150 61.300 0.096 0.000 1.180 651 I CB 1.472 39.426 38.000 -0.076 0.000 1.340 651 I HN 0.060 nan 8.210 nan 0.000 0.455 652 F N 5.128 125.187 119.950 0.182 0.000 2.404 652 F HA 0.427 4.944 4.527 -0.017 0.000 0.354 652 F C -0.150 175.679 175.800 0.048 0.000 1.122 652 F CA -0.156 57.886 58.000 0.070 0.000 1.080 652 F CB 1.073 40.196 39.000 0.205 0.000 1.131 652 F HN 0.298 nan 8.300 nan 0.000 0.471 653 T N 6.328 120.464 114.554 -0.698 0.000 2.771 653 T HA 0.175 4.516 4.350 -0.016 0.000 0.281 653 T C -0.696 173.575 174.700 -0.715 0.000 0.982 653 T CA -0.422 61.383 62.100 -0.492 0.000 0.978 653 T CB 0.654 69.336 68.868 -0.310 0.000 0.930 653 T HN 0.809 nan 8.240 nan 0.000 0.447 654 C N 3.967 123.042 119.300 -0.376 0.000 2.629 654 C HA 0.233 4.684 4.460 -0.016 0.000 0.410 654 C C 1.630 176.551 174.990 -0.114 0.000 1.339 654 C CA 0.063 58.949 59.018 -0.220 0.000 1.810 654 C CB -0.923 26.793 27.740 -0.040 0.000 2.549 654 C HN 1.123 nan 8.230 nan 0.000 0.589 655 E N 2.622 122.794 120.200 -0.046 0.000 2.306 655 E HA 0.176 4.517 4.350 -0.016 0.000 0.201 655 E C -0.310 176.342 176.600 0.086 0.000 0.874 655 E CA 0.345 56.746 56.400 0.001 0.000 0.972 655 E CB 0.675 30.366 29.700 -0.016 0.000 0.957 655 E HN 0.615 nan 8.360 nan 0.000 0.492 656 V N 4.298 124.320 119.914 0.180 0.000 2.350 656 V HA 0.301 4.412 4.120 -0.016 0.000 0.276 656 V C -2.374 173.897 176.094 0.295 0.000 1.028 656 V CA -1.803 60.623 62.300 0.209 0.000 0.860 656 V CB 0.956 32.908 31.823 0.214 0.000 0.990 656 V HN 0.158 nan 8.190 nan 0.000 0.453 657 P HA 0.459 nan 4.420 nan 0.000 0.267 657 P C 0.390 177.840 177.300 0.250 0.000 1.200 657 P CA 0.658 63.894 63.100 0.228 0.000 0.772 657 P CB 0.720 32.507 31.700 0.144 0.000 0.855 658 G N 0.084 109.065 108.800 0.301 0.000 2.356 658 G HA2 0.182 4.133 3.960 -0.016 0.000 0.288 658 G HA3 0.182 4.133 3.960 -0.016 0.000 0.288 658 G C -1.618 173.437 174.900 0.258 0.000 1.302 658 G CA -0.761 44.465 45.100 0.211 0.000 0.887 658 G HN 0.364 nan 8.290 nan 0.000 0.521 659 V N 0.848 120.831 119.914 0.115 0.000 2.461 659 V HA 0.605 4.716 4.120 -0.016 0.000 0.275 659 V C -0.543 175.466 176.094 -0.141 0.000 1.047 659 V CA -0.128 62.240 62.300 0.112 0.000 0.955 659 V CB 0.525 32.456 31.823 0.180 0.000 0.988 659 V HN 0.569 nan 8.190 nan 0.000 0.471 660 Y N 3.376 123.645 120.300 -0.051 0.000 2.562 660 Y HA 0.613 5.156 4.550 -0.013 0.000 0.343 660 Y C -0.596 175.117 175.900 -0.312 0.000 1.025 660 Y CA -0.965 56.978 58.100 -0.261 0.000 1.082 660 Y CB 1.911 40.173 38.460 -0.330 0.000 1.264 660 Y HN 0.593 nan 8.280 nan 0.000 0.478 661 Y N 1.848 121.732 120.300 -0.693 0.000 2.391 661 Y HA 0.657 5.198 4.550 -0.014 0.000 0.341 661 Y C -2.038 173.250 175.900 -1.021 0.000 0.965 661 Y CA -1.882 55.803 58.100 -0.691 0.000 1.067 661 Y CB 0.835 38.835 38.460 -0.767 0.000 1.199 661 Y HN 0.457 nan 8.280 nan 0.000 0.450 662 F N 3.894 123.321 119.950 -0.872 0.000 2.546 662 F HA 0.863 5.382 4.527 -0.012 0.000 0.320 662 F C -0.259 175.064 175.800 -0.795 0.000 1.076 662 F CA -0.787 56.807 58.000 -0.676 0.000 0.928 662 F CB 2.201 41.073 39.000 -0.214 0.000 1.189 662 F HN 0.616 nan 8.300 nan 0.000 0.465 663 A N 2.431 125.051 122.820 -0.334 0.000 2.449 663 A HA 0.856 5.167 4.320 -0.016 0.000 0.302 663 A C -2.054 175.462 177.584 -0.115 0.000 1.048 663 A CA -0.673 51.153 52.037 -0.351 0.000 0.708 663 A CB 1.191 20.011 19.000 -0.301 0.000 1.274 663 A HN 0.817 nan 8.150 nan 0.000 0.410 664 Y N -1.055 119.039 120.300 -0.343 0.000 2.571 664 Y HA 0.829 5.372 4.550 -0.012 0.000 0.341 664 Y C -1.071 174.495 175.900 -0.556 0.000 1.076 664 Y CA -1.131 56.801 58.100 -0.280 0.000 1.029 664 Y CB 1.115 39.503 38.460 -0.119 0.000 1.308 664 Y HN 0.674 nan 8.280 nan 0.000 0.461 665 H N 1.717 120.901 119.070 0.190 0.000 2.840 665 H HA 0.646 5.193 4.556 -0.015 0.000 0.340 665 H C -1.184 174.237 175.328 0.155 0.000 1.004 665 H CA -1.139 54.965 56.048 0.094 0.000 1.288 665 H CB 2.145 31.917 29.762 0.015 0.000 1.607 665 H HN 0.802 nan 8.280 nan 0.000 0.522 666 V N 0.286 120.326 119.914 0.211 0.000 2.540 666 V HA 0.469 4.580 4.120 -0.016 0.000 0.302 666 V C -0.120 176.017 176.094 0.072 0.000 1.035 666 V CA -0.805 61.612 62.300 0.195 0.000 0.873 666 V CB 1.594 33.566 31.823 0.248 0.000 0.992 666 V HN 0.746 nan 8.190 nan 0.000 0.428 667 H N 2.283 121.506 119.070 0.254 0.000 2.505 667 H HA 0.521 5.068 4.556 -0.016 0.000 0.351 667 H C -0.308 175.169 175.328 0.249 0.000 1.151 667 H CA -0.052 56.146 56.048 0.250 0.000 1.339 667 H CB 1.951 31.893 29.762 0.300 0.000 1.483 667 H HN 1.002 nan 8.280 nan 0.000 0.558 668 C N 3.906 123.421 119.300 0.357 0.000 2.369 668 C HA 0.603 5.054 4.460 -0.016 0.000 0.322 668 C C -0.562 174.586 174.990 0.264 0.000 1.258 668 C CA -0.426 58.763 59.018 0.284 0.000 1.487 668 C CB -0.583 27.294 27.740 0.228 0.000 2.165 668 C HN 0.911 nan 8.230 nan 0.000 0.483 669 K N 3.774 124.260 120.400 0.144 0.000 2.572 669 K HA 0.531 4.842 4.320 -0.016 0.000 0.263 669 K C 0.638 176.945 176.600 -0.489 0.000 0.932 669 K CA 0.351 56.549 56.287 -0.148 0.000 0.838 669 K CB 1.265 33.568 32.500 -0.329 0.000 1.366 669 K HN 1.503 nan 8.250 nan 0.000 0.425 670 G N 1.159 109.025 108.800 -1.556 0.000 2.328 670 G HA2 -0.192 3.759 3.960 -0.016 0.000 0.256 670 G HA3 -0.192 3.759 3.960 -0.016 0.000 0.256 670 G C 0.290 174.730 174.900 -0.766 0.000 1.014 670 G CA 0.258 44.765 45.100 -0.987 0.000 0.620 670 G HN 1.224 nan 8.290 nan 0.000 0.530 671 G N -1.011 107.426 108.800 -0.606 0.000 2.523 671 G HA2 0.524 4.474 3.960 -0.016 0.000 0.291 671 G HA3 0.524 4.474 3.960 -0.016 0.000 0.291 671 G C -0.759 174.163 174.900 0.037 0.000 1.450 671 G CA -0.164 44.847 45.100 -0.148 0.000 0.790 671 G HN 0.539 nan 8.290 nan 0.000 0.496 672 N N -1.389 117.379 118.700 0.113 0.000 2.416 672 N HA 0.353 5.084 4.740 -0.016 0.000 0.246 672 N C -0.692 174.910 175.510 0.154 0.000 1.260 672 N CA -0.084 53.029 53.050 0.104 0.000 0.897 672 N CB 2.167 40.746 38.487 0.154 0.000 1.110 672 N HN 0.370 nan 8.380 nan 0.000 0.439 673 V N 2.427 122.414 119.914 0.121 0.000 2.577 673 V HA 0.450 4.560 4.120 -0.016 0.000 0.303 673 V C -1.800 174.556 176.094 0.438 0.000 1.042 673 V CA -0.582 61.870 62.300 0.254 0.000 0.872 673 V CB 1.027 32.977 31.823 0.212 0.000 0.998 673 V HN 0.720 nan 8.190 nan 0.000 0.423 674 W N 7.879 129.371 121.300 0.320 0.000 2.554 674 W HA 0.735 5.385 4.660 -0.017 0.000 0.324 674 W C -1.042 175.629 176.519 0.253 0.000 1.018 674 W CA -0.796 56.786 57.345 0.395 0.000 1.243 674 W CB 1.646 31.316 29.460 0.349 0.000 1.345 674 W HN 0.648 nan 8.180 nan 0.000 0.441 675 V N 2.821 122.784 119.914 0.080 0.000 3.040 675 V HA 0.997 5.107 4.120 -0.016 0.000 0.312 675 V C -0.822 175.119 176.094 -0.254 0.000 1.115 675 V CA -1.129 61.102 62.300 -0.115 0.000 0.998 675 V CB 1.105 32.897 31.823 -0.051 0.000 1.042 675 V HN 0.940 nan 8.190 nan 0.000 0.433 676 A N 2.914 125.540 122.820 -0.323 0.000 2.449 676 A HA 0.847 5.158 4.320 -0.016 0.000 0.302 676 A C -1.223 176.052 177.584 -0.514 0.000 1.048 676 A CA -0.702 51.015 52.037 -0.533 0.000 0.708 676 A CB 1.741 20.203 19.000 -0.896 0.000 1.274 676 A HN 1.591 nan 8.150 nan 0.000 0.410 677 L N 2.103 122.950 121.223 -0.627 0.000 2.260 677 L HA 0.693 5.024 4.340 -0.016 0.000 0.289 677 L C -1.420 175.066 176.870 -0.640 0.000 1.057 677 L CA 0.017 54.509 54.840 -0.581 0.000 0.811 677 L CB -0.337 41.465 42.059 -0.429 0.000 1.184 677 L HN 0.520 nan 8.230 nan 0.000 0.429 678 F N 4.208 123.659 119.950 -0.831 0.000 2.432 678 F HA 0.511 5.033 4.527 -0.008 0.000 0.329 678 F C 0.309 175.665 175.800 -0.739 0.000 1.076 678 F CA -0.513 56.974 58.000 -0.854 0.000 1.018 678 F CB 1.373 39.608 39.000 -1.276 0.000 1.201 678 F HN 0.357 nan 8.300 nan 0.000 0.489 679 K N 3.374 123.617 120.400 -0.261 0.000 2.507 679 K HA 0.310 4.621 4.320 -0.016 0.000 0.253 679 K C -0.146 176.441 176.600 -0.022 0.000 0.969 679 K CA -0.334 55.863 56.287 -0.150 0.000 0.908 679 K CB 0.242 32.678 32.500 -0.107 0.000 1.127 679 K HN 0.800 nan 8.250 nan 0.000 0.437 680 N N 2.731 121.473 118.700 0.069 0.000 1.504 680 N HA -0.310 4.421 4.740 -0.016 0.000 0.155 680 N C -0.048 175.599 175.510 0.228 0.000 0.736 680 N CA 2.035 55.184 53.050 0.165 0.000 1.095 680 N CB -0.986 37.556 38.487 0.092 0.000 1.315 680 N HN 0.727 nan 8.380 nan 0.000 0.467 681 N N 1.742 120.548 118.700 0.177 0.000 2.230 681 N HA 0.149 4.880 4.740 -0.016 0.000 0.202 681 N C -0.518 175.158 175.510 0.278 0.000 1.119 681 N CA 0.091 53.279 53.050 0.229 0.000 0.851 681 N CB 0.665 39.230 38.487 0.131 0.000 0.990 681 N HN 0.372 nan 8.380 nan 0.000 0.497 682 E N 1.515 121.809 120.200 0.157 0.000 2.133 682 E HA 0.270 4.611 4.350 -0.016 0.000 0.274 682 E C -2.667 173.722 176.600 -0.351 0.000 0.930 682 E CA -2.553 53.829 56.400 -0.030 0.000 0.770 682 E CB 1.402 31.070 29.700 -0.053 0.000 1.104 682 E HN -0.058 nan 8.360 nan 0.000 0.403 683 P HA 0.041 nan 4.420 nan 0.000 0.276 683 P C 0.178 177.007 177.300 -0.786 0.000 1.264 683 P CA -0.057 62.261 63.100 -1.302 0.000 0.769 683 P CB 0.596 31.544 31.700 -1.254 0.000 0.840 684 M N 2.402 121.589 119.600 -0.687 0.000 2.466 684 M HA 0.235 4.706 4.480 -0.016 0.000 0.265 684 M C 0.712 176.800 176.300 -0.353 0.000 1.122 684 M CA 1.164 56.224 55.300 -0.400 0.000 1.157 684 M CB -0.395 32.034 32.600 -0.285 0.000 1.352 684 M HN 0.349 nan 8.290 nan 0.000 0.464 685 M N -0.356 118.963 119.600 -0.468 0.000 2.371 685 M HA 0.377 4.848 4.480 -0.016 0.000 0.287 685 M C -2.159 173.920 176.300 -0.368 0.000 1.149 685 M CA -0.443 54.693 55.300 -0.273 0.000 0.929 685 M CB 2.619 35.174 32.600 -0.075 0.000 1.683 685 M HN 0.000 nan 8.290 nan 0.000 0.470 686 Y N 1.843 122.130 120.300 -0.022 0.000 2.352 686 Y HA 0.586 5.124 4.550 -0.019 0.000 0.339 686 Y C -0.202 175.804 175.900 0.175 0.000 0.992 686 Y CA -0.439 57.682 58.100 0.035 0.000 1.100 686 Y CB 2.394 40.958 38.460 0.173 0.000 1.192 686 Y HN 0.515 nan 8.280 nan 0.000 0.458 687 T N 3.485 118.272 114.554 0.388 0.000 2.848 687 T HA 0.325 4.666 4.350 -0.016 0.000 0.285 687 T C -1.891 173.143 174.700 0.557 0.000 0.995 687 T CA -0.705 61.637 62.100 0.404 0.000 0.970 687 T CB 0.743 69.843 68.868 0.386 0.000 0.976 687 T HN 0.414 nan 8.240 nan 0.000 0.441 688 Y N 2.127 122.630 120.300 0.339 0.000 2.477 688 Y HA 0.643 5.184 4.550 -0.016 0.000 0.347 688 Y C -1.344 174.679 175.900 0.205 0.000 0.981 688 Y CA -1.282 57.011 58.100 0.322 0.000 1.033 688 Y CB 1.939 40.540 38.460 0.234 0.000 1.245 688 Y HN 0.616 nan 8.280 nan 0.000 0.455 689 D N 2.682 122.782 120.400 -0.501 0.000 2.947 689 D HA 0.291 4.922 4.640 -0.016 0.000 0.224 689 D C -1.697 174.275 176.300 -0.547 0.000 1.230 689 D CA -0.450 53.329 54.000 -0.368 0.000 0.871 689 D CB 1.717 42.483 40.800 -0.058 0.000 1.671 689 D HN 0.637 nan 8.370 nan 0.000 0.507 690 E N 1.747 121.753 120.200 -0.323 0.000 2.175 690 E HA 0.166 4.506 4.350 -0.016 0.000 0.278 690 E C -0.754 175.869 176.600 0.039 0.000 0.969 690 E CA -0.940 55.367 56.400 -0.155 0.000 0.796 690 E CB 1.439 31.095 29.700 -0.073 0.000 1.104 690 E HN 0.375 nan 8.360 nan 0.000 0.395 691 Y N 3.487 123.773 120.300 -0.023 0.000 2.721 691 Y HA -0.073 4.469 4.550 -0.014 0.000 0.329 691 Y C -0.178 175.752 175.900 0.050 0.000 1.211 691 Y CA -0.317 57.802 58.100 0.032 0.000 1.512 691 Y CB 0.361 38.850 38.460 0.048 0.000 1.249 691 Y HN 0.205 nan 8.280 nan 0.000 0.549 692 K N 7.594 127.828 120.400 -0.278 0.000 2.219 692 K HA 0.028 4.339 4.320 -0.016 0.000 0.280 692 K C 0.067 176.393 176.600 -0.457 0.000 1.104 692 K CA -0.431 55.696 56.287 -0.266 0.000 0.925 692 K CB 0.372 32.812 32.500 -0.100 0.000 1.261 692 K HN 0.682 nan 8.250 nan 0.000 0.445 693 K N 1.589 121.737 120.400 -0.419 0.000 4.321 693 K HA -0.272 4.038 4.320 -0.016 0.000 0.255 693 K C 0.504 177.000 176.600 -0.172 0.000 0.855 693 K CA 1.157 57.272 56.287 -0.286 0.000 0.904 693 K CB -1.220 31.257 32.500 -0.038 0.000 1.921 693 K HN 0.923 nan 8.250 nan 0.000 0.419 694 G N 2.269 110.787 108.800 -0.471 0.000 2.147 694 G HA2 -0.273 3.678 3.960 -0.016 0.000 0.244 694 G HA3 -0.273 3.678 3.960 -0.016 0.000 0.244 694 G C -0.430 174.162 174.900 -0.513 0.000 1.005 694 G CA 0.176 45.112 45.100 -0.273 0.000 0.713 694 G HN 0.459 nan 8.290 nan 0.000 0.515 695 F N -1.047 118.790 119.950 -0.189 0.000 2.547 695 F HA 0.622 5.139 4.527 -0.016 0.000 0.316 695 F C 0.271 176.087 175.800 0.027 0.000 1.121 695 F CA -1.305 56.656 58.000 -0.066 0.000 0.911 695 F CB 1.621 40.567 39.000 -0.090 0.000 1.179 695 F HN 0.092 nan 8.300 nan 0.000 0.443 696 L N 3.163 124.493 121.223 0.178 0.000 2.490 696 L HA 0.307 4.637 4.340 -0.016 0.000 0.274 696 L C -0.420 176.574 176.870 0.207 0.000 1.201 696 L CA 0.915 55.837 54.840 0.136 0.000 0.869 696 L CB 0.180 42.245 42.059 0.009 0.000 1.123 696 L HN 0.700 nan 8.230 nan 0.000 0.484 697 D N 2.122 122.675 120.400 0.256 0.000 2.592 697 D HA 0.490 5.121 4.640 -0.016 0.000 0.263 697 D C -1.707 174.775 176.300 0.304 0.000 1.132 697 D CA -0.385 53.758 54.000 0.238 0.000 0.996 697 D CB 1.375 42.279 40.800 0.174 0.000 1.442 697 D HN 0.629 nan 8.370 nan 0.000 0.486 698 Q N 0.030 119.941 119.800 0.184 0.000 2.377 698 Q HA 0.719 5.050 4.340 -0.016 0.000 0.279 698 Q C -2.055 173.983 176.000 0.064 0.000 1.049 698 Q CA -0.913 54.932 55.803 0.070 0.000 0.825 698 Q CB 2.063 30.758 28.738 -0.072 0.000 1.401 698 Q HN 0.517 nan 8.270 nan 0.000 0.404 699 A N 1.486 124.343 122.820 0.063 0.000 2.475 699 A HA 0.893 5.204 4.320 -0.016 0.000 0.301 699 A C -1.268 176.360 177.584 0.074 0.000 1.059 699 A CA -0.400 51.687 52.037 0.083 0.000 0.710 699 A CB 2.223 21.293 19.000 0.116 0.000 1.288 699 A HN 0.622 nan 8.150 nan 0.000 0.408 700 S N -0.981 114.721 115.700 0.004 0.000 2.704 700 S HA 0.976 5.437 4.470 -0.016 0.000 0.296 700 S C -0.080 174.264 174.600 -0.425 0.000 1.138 700 S CA -0.177 57.898 58.200 -0.209 0.000 0.875 700 S CB 2.107 65.225 63.200 -0.136 0.000 1.151 700 S HN 1.889 nan 8.310 nan 0.000 0.500 701 G N 0.339 108.521 108.800 -1.029 0.000 2.601 701 G HA2 0.645 4.595 3.960 -0.016 0.000 0.291 701 G HA3 0.645 4.595 3.960 -0.016 0.000 0.291 701 G C -1.474 172.816 174.900 -1.017 0.000 1.456 701 G CA -0.303 44.184 45.100 -1.022 0.000 0.804 701 G HN 1.245 nan 8.290 nan 0.000 0.499 702 S N -1.497 113.914 115.700 -0.482 0.000 2.552 702 S HA 0.956 5.417 4.470 -0.016 0.000 0.272 702 S C -0.716 173.775 174.600 -0.182 0.000 1.150 702 S CA 0.011 57.977 58.200 -0.390 0.000 0.849 702 S CB 1.549 64.557 63.200 -0.320 0.000 1.113 702 S HN 2.573 nan 8.310 nan 0.000 0.458 703 A N 1.164 123.848 122.820 -0.226 0.000 2.589 703 A HA 0.743 5.054 4.320 -0.016 0.000 0.296 703 A C -1.373 176.257 177.584 0.077 0.000 1.062 703 A CA -0.734 51.300 52.037 -0.005 0.000 0.686 703 A CB 1.417 20.436 19.000 0.032 0.000 1.282 703 A HN 1.330 nan 8.150 nan 0.000 0.404 704 V N 2.136 122.156 119.914 0.177 0.000 2.407 704 V HA 0.604 4.715 4.120 -0.016 0.000 0.278 704 V C -0.368 175.834 176.094 0.179 0.000 1.037 704 V CA -0.101 62.323 62.300 0.206 0.000 0.900 704 V CB 0.881 32.814 31.823 0.185 0.000 0.983 704 V HN 0.680 nan 8.190 nan 0.000 0.459 705 L N 5.200 126.562 121.223 0.230 0.000 2.431 705 L HA 0.533 4.864 4.340 -0.016 0.000 0.266 705 L C -0.946 176.079 176.870 0.259 0.000 0.978 705 L CA -0.797 54.177 54.840 0.223 0.000 0.822 705 L CB 2.213 44.416 42.059 0.240 0.000 1.310 705 L HN 0.452 nan 8.230 nan 0.000 0.409 706 L N 4.119 125.462 121.223 0.200 0.000 2.281 706 L HA 0.534 4.865 4.340 -0.016 0.000 0.285 706 L C -0.951 176.048 176.870 0.214 0.000 1.074 706 L CA 0.376 55.344 54.840 0.213 0.000 0.817 706 L CB 0.568 42.718 42.059 0.153 0.000 1.168 706 L HN 0.410 nan 8.230 nan 0.000 0.434 707 L N 5.658 127.050 121.223 0.281 0.000 2.342 707 L HA 0.662 4.993 4.340 -0.016 0.000 0.271 707 L C -0.056 176.929 176.870 0.192 0.000 1.008 707 L CA -0.879 54.089 54.840 0.213 0.000 0.818 707 L CB 1.897 44.057 42.059 0.169 0.000 1.296 707 L HN 0.596 nan 8.230 nan 0.000 0.427 708 R N 1.319 121.896 120.500 0.127 0.000 2.832 708 R HA 0.484 4.814 4.340 -0.016 0.000 0.271 708 R C -2.580 173.767 176.300 0.079 0.000 0.996 708 R CA -2.040 54.123 56.100 0.105 0.000 0.977 708 R CB 1.377 31.724 30.300 0.079 0.000 1.168 708 R HN 0.267 nan 8.270 nan 0.000 0.482 709 P HA -0.092 nan 4.420 nan 0.000 0.261 709 P C 0.548 177.857 177.300 0.016 0.000 1.173 709 P CA 1.389 64.512 63.100 0.038 0.000 0.760 709 P CB 0.457 32.179 31.700 0.036 0.000 0.783 710 G N 2.297 111.089 108.800 -0.012 0.000 2.284 710 G HA2 -0.206 3.745 3.960 -0.016 0.000 0.230 710 G HA3 -0.206 3.745 3.960 -0.016 0.000 0.230 710 G C 0.065 174.959 174.900 -0.010 0.000 1.021 710 G CA -0.264 44.824 45.100 -0.020 0.000 0.619 710 G HN 0.504 nan 8.290 nan 0.000 0.510 711 D N 1.700 122.108 120.400 0.012 0.000 2.472 711 D HA 0.400 5.030 4.640 -0.016 0.000 0.237 711 D C 0.764 177.087 176.300 0.040 0.000 1.141 711 D CA 0.792 54.814 54.000 0.036 0.000 0.875 711 D CB 0.499 41.332 40.800 0.055 0.000 1.192 711 D HN 0.566 nan 8.370 nan 0.000 0.450 712 Q N 0.433 120.286 119.800 0.088 0.000 2.333 712 Q HA 0.589 4.919 4.340 -0.016 0.000 0.267 712 Q C -1.055 175.069 176.000 0.207 0.000 1.012 712 Q CA -0.838 55.062 55.803 0.162 0.000 0.824 712 Q CB 2.477 31.333 28.738 0.197 0.000 1.290 712 Q HN 0.140 nan 8.270 nan 0.000 0.449 713 V N 4.219 124.280 119.914 0.245 0.000 2.540 713 V HA 0.709 4.820 4.120 -0.016 0.000 0.302 713 V C -0.838 175.425 176.094 0.281 0.000 1.035 713 V CA -0.626 61.675 62.300 0.001 0.000 0.873 713 V CB 0.785 32.370 31.823 -0.398 0.000 0.992 713 V HN 0.734 nan 8.190 nan 0.000 0.428 714 F N 2.813 122.765 119.950 0.004 0.000 2.817 714 F HA 0.794 5.312 4.527 -0.015 0.000 0.317 714 F C -1.722 173.908 175.800 -0.284 0.000 1.168 714 F CA -1.381 56.580 58.000 -0.065 0.000 0.911 714 F CB 1.399 40.400 39.000 0.002 0.000 1.337 714 F HN 0.245 nan 8.300 nan 0.000 0.464 715 L N 1.702 122.815 121.223 -0.184 0.000 2.325 715 L HA 0.681 5.011 4.340 -0.016 0.000 0.278 715 L C -0.818 176.085 176.870 0.055 0.000 1.023 715 L CA -0.545 54.149 54.840 -0.243 0.000 0.811 715 L CB 1.940 43.774 42.059 -0.375 0.000 1.249 715 L HN 0.813 nan 8.230 nan 0.000 0.431 716 Q N 3.213 123.039 119.800 0.044 0.000 2.320 716 Q HA 0.468 4.799 4.340 -0.016 0.000 0.272 716 Q C -1.754 174.257 176.000 0.019 0.000 1.023 716 Q CA -0.682 55.146 55.803 0.042 0.000 0.855 716 Q CB 2.290 31.012 28.738 -0.027 0.000 1.367 716 Q HN 0.582 nan 8.270 nan 0.000 0.406 717 M N 4.957 124.555 119.600 -0.002 0.000 2.108 717 M HA 0.287 4.758 4.480 -0.016 0.000 0.354 717 M C -1.985 174.324 176.300 0.014 0.000 1.229 717 M CA -1.773 53.532 55.300 0.007 0.000 1.081 717 M CB 1.325 33.970 32.600 0.076 0.000 1.606 717 M HN 0.468 nan 8.290 nan 0.000 0.467 718 P HA 0.018 nan 4.420 nan 0.000 0.230 718 P C -0.010 177.402 177.300 0.187 0.000 1.168 718 P CA 0.566 63.692 63.100 0.044 0.000 0.793 718 P CB 0.448 32.087 31.700 -0.103 0.000 0.851 719 S N -0.666 115.207 115.700 0.289 0.000 2.526 719 S HA 0.236 4.696 4.470 -0.016 0.000 0.293 719 S C 0.873 175.589 174.600 0.194 0.000 1.092 719 S CA -0.569 57.795 58.200 0.272 0.000 0.980 719 S CB 0.988 64.408 63.200 0.366 0.000 1.048 719 S HN -0.214 nan 8.310 nan 0.000 0.483 720 E N 2.497 122.773 120.200 0.126 0.000 2.274 720 E HA -0.076 4.265 4.350 -0.016 0.000 0.194 720 E C 1.254 177.906 176.600 0.086 0.000 0.996 720 E CA 0.908 57.359 56.400 0.085 0.000 0.840 720 E CB 0.041 29.771 29.700 0.051 0.000 0.772 720 E HN 0.722 nan 8.360 nan 0.000 0.491 721 Q N -0.466 119.398 119.800 0.106 0.000 2.472 721 Q HA 0.100 4.431 4.340 -0.016 0.000 0.208 721 Q C 0.381 176.464 176.000 0.139 0.000 0.958 721 Q CA 0.632 56.491 55.803 0.092 0.000 0.932 721 Q CB 0.472 29.249 28.738 0.064 0.000 1.007 721 Q HN 0.047 nan 8.270 nan 0.000 0.508 722 A N 0.072 123.015 122.820 0.204 0.000 3.422 722 A HA 0.584 4.895 4.320 -0.016 0.000 0.271 722 A C -0.007 177.737 177.584 0.267 0.000 1.104 722 A CA -0.320 51.885 52.037 0.281 0.000 0.899 722 A CB 0.461 19.742 19.000 0.469 0.000 1.309 722 A HN 0.121 nan 8.150 nan 0.000 0.580 723 A N -0.072 122.851 122.820 0.172 0.000 2.594 723 A HA 0.532 4.843 4.320 -0.016 0.000 0.287 723 A C 1.264 178.960 177.584 0.187 0.000 1.227 723 A CA 0.556 52.689 52.037 0.161 0.000 0.952 723 A CB -0.250 18.814 19.000 0.106 0.000 1.161 723 A HN 1.290 nan 8.150 nan 0.000 0.524 724 G N 0.093 109.003 108.800 0.184 0.000 3.375 724 G HA2 0.303 4.254 3.960 -0.016 0.000 0.247 724 G HA3 0.303 4.254 3.960 -0.016 0.000 0.247 724 G C 0.276 175.414 174.900 0.397 0.000 1.343 724 G CA -0.163 45.098 45.100 0.268 0.000 1.368 724 G HN 0.501 nan 8.290 nan 0.000 0.549 725 L N 1.162 122.600 121.223 0.357 0.000 2.456 725 L HA 0.352 4.683 4.340 -0.016 0.000 0.277 725 L C -0.292 176.689 176.870 0.184 0.000 1.124 725 L CA -0.872 54.121 54.840 0.255 0.000 0.880 725 L CB 0.270 42.423 42.059 0.156 0.000 1.192 725 L HN 0.310 nan 8.230 nan 0.000 0.463 726 Y N 5.110 125.433 120.300 0.037 0.000 2.419 726 Y HA 0.701 5.241 4.550 -0.016 0.000 0.328 726 Y C -0.187 175.677 175.900 -0.059 0.000 1.162 726 Y CA -0.335 57.665 58.100 -0.167 0.000 1.174 726 Y CB 1.627 40.050 38.460 -0.061 0.000 1.228 726 Y HN 0.626 nan 8.280 nan 0.000 0.473 727 A N 2.227 124.472 122.820 -0.960 0.000 2.605 727 A HA 0.785 5.095 4.320 -0.016 0.000 0.294 727 A C -1.120 176.015 177.584 -0.748 0.000 1.062 727 A CA -0.087 51.624 52.037 -0.543 0.000 0.682 727 A CB 1.090 19.951 19.000 -0.230 0.000 1.278 727 A HN 1.314 nan 8.150 nan 0.000 0.410 728 G N -1.021 107.562 108.800 -0.362 0.000 2.649 728 G HA2 0.487 4.438 3.960 -0.016 0.000 0.290 728 G HA3 0.487 4.438 3.960 -0.016 0.000 0.290 728 G C -0.065 174.717 174.900 -0.196 0.000 1.426 728 G CA -0.218 44.726 45.100 -0.261 0.000 0.794 728 G HN 0.679 nan 8.290 nan 0.000 0.483 729 Q N -1.051 118.639 119.800 -0.184 0.000 2.135 729 Q HA -0.125 4.205 4.340 -0.016 0.000 0.204 729 Q C 0.624 176.195 176.000 -0.716 0.000 0.981 729 Q CA 1.794 57.368 55.803 -0.383 0.000 0.856 729 Q CB -0.045 28.444 28.738 -0.415 0.000 0.902 729 Q HN 0.606 nan 8.270 nan 0.000 0.425 730 Y N -1.337 118.837 120.300 -0.211 0.000 2.660 730 Y HA 0.290 4.831 4.550 -0.015 0.000 0.254 730 Y C -0.398 175.337 175.900 -0.276 0.000 1.176 730 Y CA -0.383 57.569 58.100 -0.246 0.000 1.195 730 Y CB 1.252 39.646 38.460 -0.110 0.000 1.190 730 Y HN -0.244 nan 8.280 nan 0.000 0.535 731 V N 1.462 121.232 119.914 -0.240 0.000 2.454 731 V HA 0.205 4.316 4.120 -0.016 0.000 0.267 731 V C -0.761 175.278 176.094 -0.092 0.000 0.993 731 V CA -0.923 61.280 62.300 -0.163 0.000 0.836 731 V CB 0.037 31.809 31.823 -0.084 0.000 1.055 731 V HN 0.197 nan 8.190 nan 0.000 0.452 732 H N 1.537 120.691 119.070 0.139 0.000 2.620 732 H HA 0.510 5.056 4.556 -0.016 0.000 0.313 732 H C 0.181 175.708 175.328 0.332 0.000 1.075 732 H CA -0.004 56.156 56.048 0.185 0.000 1.397 732 H CB 1.808 31.656 29.762 0.143 0.000 1.446 732 H HN 0.466 nan 8.280 nan 0.000 0.493 733 S N 1.672 117.649 115.700 0.462 0.000 2.578 733 S HA 0.502 4.963 4.470 -0.016 0.000 0.283 733 S C 0.045 174.960 174.600 0.525 0.000 1.195 733 S CA -0.658 57.821 58.200 0.465 0.000 1.050 733 S CB 1.096 64.535 63.200 0.398 0.000 1.012 733 S HN 0.811 nan 8.310 nan 0.000 0.511 734 S N 1.782 117.763 115.700 0.467 0.000 2.638 734 S HA 0.847 5.308 4.470 -0.016 0.000 0.274 734 S C -1.620 172.922 174.600 -0.097 0.000 1.157 734 S CA -0.754 57.584 58.200 0.230 0.000 0.826 734 S CB 1.591 64.901 63.200 0.184 0.000 1.139 734 S HN 0.537 nan 8.310 nan 0.000 0.474 735 F N 0.889 120.465 119.950 -0.623 0.000 2.607 735 F HA 0.756 5.275 4.527 -0.014 0.000 0.322 735 F C -1.132 174.390 175.800 -0.464 0.000 1.176 735 F CA -0.495 57.127 58.000 -0.629 0.000 0.977 735 F CB 1.644 39.884 39.000 -1.266 0.000 1.242 735 F HN 0.781 nan 8.300 nan 0.000 0.465 736 S N 2.456 117.789 115.700 -0.613 0.000 2.599 736 S HA 1.007 5.468 4.470 -0.016 0.000 0.287 736 S C -0.556 173.279 174.600 -1.276 0.000 1.105 736 S CA -0.536 57.003 58.200 -1.101 0.000 0.899 736 S CB 2.092 65.002 63.200 -0.483 0.000 1.100 736 S HN 1.120 nan 8.310 nan 0.000 0.482 737 G N 0.921 108.764 108.800 -1.594 0.000 2.702 737 G HA2 0.647 4.598 3.960 -0.016 0.000 0.296 737 G HA3 0.647 4.598 3.960 -0.016 0.000 0.296 737 G C -2.138 172.289 174.900 -0.788 0.000 1.463 737 G CA -0.674 43.638 45.100 -1.312 0.000 0.890 737 G HN 0.791 nan 8.290 nan 0.000 0.534 738 Y N -0.494 119.443 120.300 -0.605 0.000 2.604 738 Y HA 0.717 5.259 4.550 -0.015 0.000 0.331 738 Y C -1.184 174.510 175.900 -0.343 0.000 1.158 738 Y CA -1.758 56.171 58.100 -0.285 0.000 1.056 738 Y CB 1.284 39.610 38.460 -0.224 0.000 1.330 738 Y HN 0.693 nan 8.280 nan 0.000 0.457 739 L N 3.206 124.301 121.223 -0.214 0.000 2.410 739 L HA 0.358 4.689 4.340 -0.016 0.000 0.273 739 L C -0.400 176.229 176.870 -0.401 0.000 1.152 739 L CA 0.222 54.607 54.840 -0.759 0.000 0.855 739 L CB 0.482 42.220 42.059 -0.536 0.000 1.129 739 L HN 0.985 nan 8.230 nan 0.000 0.463 740 L N 4.648 125.530 121.223 -0.568 0.000 2.265 740 L HA 0.192 4.523 4.340 -0.016 0.000 0.195 740 L C -0.402 176.058 176.870 -0.683 0.000 1.083 740 L CA 0.127 54.547 54.840 -0.699 0.000 0.798 740 L CB -0.022 41.363 42.059 -1.123 0.000 0.989 740 L HN 0.531 nan 8.230 nan 0.000 0.472 741 Y N -0.809 119.416 120.300 -0.124 0.000 2.354 741 Y HA 0.404 4.945 4.550 -0.015 0.000 0.330 741 Y C -2.530 173.331 175.900 -0.066 0.000 1.011 741 Y CA -2.827 55.229 58.100 -0.073 0.000 1.099 741 Y CB 0.736 39.173 38.460 -0.038 0.000 1.179 741 Y HN -0.136 nan 8.280 nan 0.000 0.442 742 P HA 0.129 nan 4.420 nan 0.000 0.271 742 P C -0.403 176.955 177.300 0.096 0.000 1.220 742 P CA 0.200 63.342 63.100 0.070 0.000 0.768 742 P CB 0.595 32.330 31.700 0.058 0.000 0.848 743 M N 0.000 119.663 119.600 0.105 0.000 2.572 743 M HA 0.000 4.471 4.480 -0.016 0.000 0.227 743 M CA 0.000 55.358 55.300 0.097 0.000 0.988 743 M CB 0.000 32.669 32.600 0.115 0.000 1.302 743 M HN 0.000 nan 8.290 nan 0.000 0.411