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_C 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 0.000 176.664 176.600 0.107 0.000 1.382 613 E CA 0.000 56.461 56.400 0.101 0.000 0.976 613 E CB 0.000 29.762 29.700 0.104 0.000 0.812 614 M N 1.146 120.827 119.600 0.135 0.000 2.478 614 M HA 0.437 4.916 4.480 -0.001 0.000 0.327 614 M C -2.513 173.908 176.300 0.202 0.000 1.187 614 M CA -2.579 52.800 55.300 0.131 0.000 1.022 614 M CB 0.619 33.269 32.600 0.083 0.000 1.629 614 M HN 0.160 nan 8.290 nan 0.000 0.461 615 P HA 0.387 nan 4.420 nan 0.000 0.276 615 P C -1.383 176.156 177.300 0.399 0.000 1.264 615 P CA -0.072 63.267 63.100 0.397 0.000 0.769 615 P CB 0.416 32.471 31.700 0.592 0.000 0.840 616 A N 3.877 126.953 122.820 0.427 0.000 2.565 616 A HA 0.744 5.063 4.320 -0.001 0.000 0.298 616 A C -1.408 176.433 177.584 0.428 0.000 1.062 616 A CA -0.539 51.713 52.037 0.360 0.000 0.723 616 A CB 0.760 19.925 19.000 0.275 0.000 1.282 616 A HN 0.459 nan 8.150 nan 0.000 0.400 617 F N -0.941 119.079 119.950 0.117 0.000 2.713 617 F HA 0.913 5.440 4.527 -0.001 0.000 0.311 617 F C -0.779 174.967 175.800 -0.090 0.000 1.141 617 F CA -0.647 57.374 58.000 0.035 0.000 0.939 617 F CB 1.563 40.552 39.000 -0.019 0.000 1.325 617 F HN 0.470 nan 8.300 nan 0.000 0.453 618 T N 1.734 116.279 114.554 -0.015 0.000 3.071 618 T HA 0.779 5.128 4.350 -0.001 0.000 0.311 618 T C -1.325 173.401 174.700 0.043 0.000 1.042 618 T CA -0.436 61.586 62.100 -0.131 0.000 1.028 618 T CB 1.377 70.205 68.868 -0.068 0.000 1.068 618 T HN 1.072 nan 8.240 nan 0.000 0.451 619 A N 3.262 126.083 122.820 0.003 0.000 2.414 619 A HA 0.852 5.172 4.320 -0.001 0.000 0.306 619 A C -0.758 176.917 177.584 0.151 0.000 1.054 619 A CA -0.846 51.255 52.037 0.107 0.000 0.724 619 A CB 1.309 20.387 19.000 0.130 0.000 1.267 619 A HN 0.758 nan 8.150 nan 0.000 0.418 620 E N 0.435 120.741 120.200 0.177 0.000 2.244 620 E HA 0.558 4.907 4.350 -0.001 0.000 0.266 620 E C -1.430 175.345 176.600 0.292 0.000 0.914 620 E CA -0.856 55.655 56.400 0.185 0.000 0.794 620 E CB 2.483 32.038 29.700 -0.242 0.000 1.210 620 E HN 0.457 nan 8.360 nan 0.000 0.414 621 L N 1.498 122.935 121.223 0.357 0.000 2.317 621 L HA 0.357 4.697 4.340 -0.001 0.000 0.281 621 L C 0.491 177.435 176.870 0.123 0.000 1.024 621 L CA 0.161 55.098 54.840 0.160 0.000 0.810 621 L CB 1.523 43.599 42.059 0.028 0.000 1.240 621 L HN 0.763 nan 8.230 nan 0.000 0.427 622 T N 0.700 115.276 114.554 0.037 0.000 3.043 622 T HA 0.362 4.712 4.350 -0.001 0.000 0.272 622 T C -0.043 174.594 174.700 -0.106 0.000 0.990 622 T CA -0.123 61.986 62.100 0.015 0.000 0.897 622 T CB -0.094 68.790 68.868 0.028 0.000 1.111 622 T HN 0.182 nan 8.240 nan 0.000 0.529 623 V N 3.988 123.818 119.914 -0.139 0.000 2.588 623 V HA 0.571 4.690 4.120 -0.001 0.000 0.304 623 V C -2.443 173.473 176.094 -0.297 0.000 1.042 623 V CA -2.253 59.929 62.300 -0.197 0.000 0.877 623 V CB 2.327 34.078 31.823 -0.119 0.000 0.996 623 V HN 0.193 nan 8.190 nan 0.000 0.425 624 P HA 0.376 nan 4.420 nan 0.000 0.276 624 P C -0.289 176.712 177.300 -0.500 0.000 1.244 624 P CA -0.153 62.471 63.100 -0.793 0.000 0.801 624 P CB 0.405 31.236 31.700 -1.448 0.000 1.006 625 F N -2.373 117.567 119.950 -0.016 0.000 2.803 625 F HA -0.156 4.371 4.527 0.000 0.000 0.323 625 F C -1.288 174.501 175.800 -0.019 0.000 1.033 625 F CA -0.988 57.017 58.000 0.009 0.000 1.066 625 F CB -2.075 36.938 39.000 0.022 0.000 1.283 625 F HN 0.313 nan 8.300 nan 0.000 0.816 626 P HA 0.263 nan 4.420 nan 0.000 0.274 626 P C -2.305 175.016 177.300 0.034 0.000 1.256 626 P CA -1.086 62.019 63.100 0.009 0.000 0.795 626 P CB 0.256 31.909 31.700 -0.080 0.000 1.038 627 P HA 0.045 nan 4.420 nan 0.000 0.266 627 P C -0.366 176.938 177.300 0.007 0.000 1.195 627 P CA 0.164 63.264 63.100 0.000 0.000 0.768 627 P CB 0.218 31.901 31.700 -0.028 0.000 0.838 628 V N 2.372 122.299 119.914 0.022 0.000 2.644 628 V HA 0.476 4.596 4.120 -0.001 0.000 0.295 628 V C 1.365 177.465 176.094 0.009 0.000 1.053 628 V CA 0.952 63.274 62.300 0.037 0.000 0.987 628 V CB 0.555 32.414 31.823 0.060 0.000 1.006 628 V HN 0.965 nan 8.190 nan 0.000 0.472 629 G N 3.017 111.822 108.800 0.010 0.000 2.143 629 G HA2 0.050 4.010 3.960 -0.001 0.000 0.248 629 G HA3 0.050 4.010 3.960 -0.001 0.000 0.248 629 G C 0.100 174.949 174.900 -0.085 0.000 0.991 629 G CA 0.395 45.480 45.100 -0.026 0.000 0.689 629 G HN 1.669 nan 8.290 nan 0.000 0.522 630 A N -0.883 121.883 122.820 -0.091 0.000 2.572 630 A HA 0.888 5.207 4.320 -0.001 0.000 0.295 630 A C -2.947 174.542 177.584 -0.159 0.000 1.072 630 A CA -1.343 50.596 52.037 -0.164 0.000 0.691 630 A CB 1.509 20.426 19.000 -0.138 0.000 1.291 630 A HN 0.054 nan 8.150 nan 0.000 0.404 631 P HA 0.184 nan 4.420 nan 0.000 0.265 631 P C -0.393 176.861 177.300 -0.077 0.000 1.193 631 P CA 0.074 63.065 63.100 -0.182 0.000 0.765 631 P CB 0.474 31.923 31.700 -0.418 0.000 0.823 632 V N 5.247 125.148 119.914 -0.022 0.000 2.479 632 V HA 0.003 4.122 4.120 -0.001 0.000 0.281 632 V C 1.055 177.054 176.094 -0.158 0.000 1.031 632 V CA 0.267 62.450 62.300 -0.195 0.000 1.038 632 V CB -0.119 31.451 31.823 -0.422 0.000 0.981 632 V HN 0.450 nan 8.190 nan 0.000 0.478 633 K N 5.858 126.168 120.400 -0.151 0.000 2.243 633 K HA 0.232 4.552 4.320 -0.001 0.000 0.232 633 K C -0.532 176.092 176.600 0.040 0.000 1.237 633 K CA -0.001 56.282 56.287 -0.007 0.000 1.161 633 K CB -0.287 32.191 32.500 -0.036 0.000 1.505 633 K HN 0.466 nan 8.250 nan 0.000 0.271 634 F N 2.304 122.423 119.950 0.282 0.000 2.557 634 F HA -0.054 4.472 4.527 -0.002 0.000 0.384 634 F C 1.341 177.316 175.800 0.292 0.000 1.057 634 F CA 0.056 58.220 58.000 0.273 0.000 1.169 634 F CB 0.344 39.549 39.000 0.342 0.000 1.070 634 F HN 0.463 nan 8.300 nan 0.000 0.554 635 D N 0.663 121.242 120.400 0.297 0.000 2.469 635 D HA 0.013 4.653 4.640 -0.001 0.000 0.213 635 D C 0.278 176.678 176.300 0.165 0.000 1.135 635 D CA -0.213 53.918 54.000 0.218 0.000 0.834 635 D CB -0.049 40.816 40.800 0.109 0.000 1.009 635 D HN 0.374 nan 8.370 nan 0.000 0.507 636 K N 1.626 122.113 120.400 0.144 0.000 2.266 636 K HA 0.316 4.635 4.320 -0.001 0.000 0.274 636 K C -0.541 176.112 176.600 0.090 0.000 1.090 636 K CA -0.490 55.839 56.287 0.071 0.000 0.925 636 K CB 0.428 32.914 32.500 -0.023 0.000 1.225 636 K HN 0.031 nan 8.250 nan 0.000 0.458 637 L N 5.291 126.581 121.223 0.112 0.000 2.326 637 L HA 0.167 4.506 4.340 -0.001 0.000 0.278 637 L C 0.674 177.605 176.870 0.102 0.000 1.092 637 L CA -0.598 54.319 54.840 0.129 0.000 0.810 637 L CB 0.871 43.019 42.059 0.147 0.000 1.153 637 L HN 0.622 nan 8.230 nan 0.000 0.439 638 L N 3.185 124.478 121.223 0.117 0.000 2.425 638 L HA 0.267 4.606 4.340 -0.001 0.000 0.215 638 L C -0.333 176.671 176.870 0.223 0.000 1.065 638 L CA 0.729 55.643 54.840 0.124 0.000 0.842 638 L CB 0.031 42.142 42.059 0.087 0.000 1.033 638 L HN 0.491 nan 8.230 nan 0.000 0.474 639 Y N -1.145 119.196 120.300 0.068 0.000 2.604 639 Y HA 0.466 5.015 4.550 -0.001 0.000 0.331 639 Y C -1.153 174.841 175.900 0.156 0.000 1.158 639 Y CA -1.718 56.431 58.100 0.081 0.000 1.056 639 Y CB 1.151 39.635 38.460 0.039 0.000 1.330 639 Y HN -0.059 nan 8.280 nan 0.000 0.457 640 N N 2.231 120.589 118.700 -0.569 0.000 2.805 640 N HA 0.239 4.979 4.740 -0.001 0.000 0.216 640 N C -0.980 174.309 175.510 -0.369 0.000 1.447 640 N CA 0.263 53.190 53.050 -0.205 0.000 0.785 640 N CB 0.500 38.987 38.487 -0.000 0.000 1.458 640 N HN 0.994 nan 8.380 nan 0.000 0.547 641 G N 1.274 109.768 108.800 -0.510 0.000 2.305 641 G HA2 0.208 4.168 3.960 -0.001 0.000 0.243 641 G HA3 0.208 4.168 3.960 -0.001 0.000 0.243 641 G C 0.542 175.455 174.900 0.022 0.000 1.288 641 G CA 0.051 45.035 45.100 -0.193 0.000 0.901 641 G HN 0.692 nan 8.290 nan 0.000 0.516 642 R N 0.757 121.261 120.500 0.007 0.000 3.977 642 R HA -0.253 4.086 4.340 -0.001 0.000 0.428 642 R C 0.889 177.190 176.300 0.001 0.000 1.079 642 R CA 1.162 57.280 56.100 0.029 0.000 1.269 642 R CB -1.686 28.662 30.300 0.079 0.000 1.856 642 R HN 0.835 nan 8.270 nan 0.000 0.551 643 Q N -1.136 118.657 119.800 -0.012 0.000 2.457 643 Q HA -0.242 4.097 4.340 -0.001 0.000 0.283 643 Q C 0.073 176.041 176.000 -0.053 0.000 1.234 643 Q CA 0.828 56.616 55.803 -0.025 0.000 0.877 643 Q CB -0.910 27.802 28.738 -0.043 0.000 1.250 643 Q HN 0.436 nan 8.270 nan 0.000 0.481 644 N N -0.524 118.155 118.700 -0.035 0.000 2.494 644 N HA -0.039 4.701 4.740 -0.001 0.000 0.182 644 N C -0.064 175.264 175.510 -0.303 0.000 1.076 644 N CA 0.719 53.624 53.050 -0.241 0.000 0.908 644 N CB 0.148 38.407 38.487 -0.381 0.000 0.967 644 N HN 0.401 nan 8.380 nan 0.000 0.449 645 Y N 1.133 121.302 120.300 -0.219 0.000 2.342 645 Y HA 0.408 4.958 4.550 -0.001 0.000 0.334 645 Y C -0.475 175.318 175.900 -0.178 0.000 1.067 645 Y CA -1.226 56.692 58.100 -0.303 0.000 1.128 645 Y CB 0.751 38.786 38.460 -0.709 0.000 1.200 645 Y HN -0.186 nan 8.280 nan 0.000 0.464 646 N N 7.856 125.982 118.700 -0.957 0.000 2.511 646 N HA 0.302 5.041 4.740 -0.001 0.000 0.249 646 N C -2.258 172.772 175.510 -0.801 0.000 0.971 646 N CA -2.511 50.154 53.050 -0.641 0.000 0.938 646 N CB 1.935 40.189 38.487 -0.388 0.000 1.131 646 N HN 0.437 nan 8.380 nan 0.000 0.505 647 P HA -0.105 nan 4.420 nan 0.000 0.225 647 P C 0.470 177.719 177.300 -0.085 0.000 1.148 647 P CA 1.096 64.138 63.100 -0.096 0.000 0.779 647 P CB 0.595 32.354 31.700 0.099 0.000 0.780 648 Q N -0.501 119.215 119.800 -0.140 0.000 2.432 648 Q HA 0.008 4.347 4.340 -0.001 0.000 0.205 648 Q C 1.569 177.494 176.000 -0.124 0.000 0.945 648 Q CA 1.580 57.321 55.803 -0.104 0.000 0.924 648 Q CB -0.041 28.640 28.738 -0.097 0.000 1.016 648 Q HN 0.397 nan 8.270 nan 0.000 0.503 649 T N -6.267 108.181 114.554 -0.177 0.000 2.969 649 T HA 0.288 4.637 4.350 -0.001 0.000 0.258 649 T C 1.296 175.909 174.700 -0.146 0.000 0.962 649 T CA 0.448 62.444 62.100 -0.174 0.000 0.903 649 T CB 0.872 69.620 68.868 -0.199 0.000 1.177 649 T HN 0.246 nan 8.240 nan 0.000 0.511 650 G N 1.729 110.447 108.800 -0.137 0.000 2.148 650 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.254 650 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.254 650 G C -0.068 175.001 174.900 0.282 0.000 0.981 650 G CA 0.327 45.525 45.100 0.163 0.000 0.670 650 G HN 0.693 nan 8.290 nan 0.000 0.528 651 I N -0.128 120.421 120.570 -0.036 0.000 2.441 651 I HA 0.589 4.758 4.170 -0.001 0.000 0.295 651 I C -0.148 176.037 176.117 0.115 0.000 0.994 651 I CA -1.237 60.150 61.300 0.145 0.000 1.144 651 I CB 1.575 39.567 38.000 -0.013 0.000 1.314 651 I HN 0.069 nan 8.210 nan 0.000 0.445 652 F N 5.101 125.186 119.950 0.225 0.000 2.404 652 F HA 0.451 4.977 4.527 -0.001 0.000 0.354 652 F C -0.200 175.651 175.800 0.086 0.000 1.122 652 F CA -0.124 57.950 58.000 0.123 0.000 1.080 652 F CB 1.138 40.279 39.000 0.235 0.000 1.131 652 F HN 0.297 nan 8.300 nan 0.000 0.471 653 T N 6.283 120.476 114.554 -0.603 0.000 2.771 653 T HA 0.165 4.514 4.350 -0.001 0.000 0.281 653 T C -0.740 173.587 174.700 -0.622 0.000 0.982 653 T CA -0.415 61.439 62.100 -0.410 0.000 0.978 653 T CB 0.685 69.398 68.868 -0.258 0.000 0.930 653 T HN 0.804 nan 8.240 nan 0.000 0.447 654 C N 4.161 123.286 119.300 -0.291 0.000 2.651 654 C HA 0.200 4.659 4.460 -0.001 0.000 0.410 654 C C 1.724 176.670 174.990 -0.072 0.000 1.372 654 C CA 0.021 58.953 59.018 -0.144 0.000 1.707 654 C CB -1.108 26.638 27.740 0.011 0.000 2.501 654 C HN 1.138 nan 8.230 nan 0.000 0.598 655 E N 3.241 123.431 120.200 -0.018 0.000 2.228 655 E HA 0.130 4.480 4.350 -0.001 0.000 0.197 655 E C -0.258 176.405 176.600 0.104 0.000 0.909 655 E CA 0.370 56.783 56.400 0.022 0.000 0.911 655 E CB 0.456 30.159 29.700 0.005 0.000 0.887 655 E HN 0.584 nan 8.360 nan 0.000 0.481 656 V N 4.244 124.279 119.914 0.202 0.000 2.364 656 V HA 0.316 4.436 4.120 -0.001 0.000 0.272 656 V C -2.362 173.921 176.094 0.314 0.000 1.036 656 V CA -1.780 60.657 62.300 0.229 0.000 0.880 656 V CB 0.914 32.877 31.823 0.233 0.000 0.991 656 V HN 0.193 nan 8.190 nan 0.000 0.460 657 P HA 0.462 nan 4.420 nan 0.000 0.268 657 P C 0.409 177.864 177.300 0.258 0.000 1.204 657 P CA 0.674 63.912 63.100 0.230 0.000 0.768 657 P CB 0.777 32.565 31.700 0.145 0.000 0.842 658 G N 0.453 109.443 108.800 0.316 0.000 2.345 658 G HA2 0.201 4.161 3.960 -0.001 0.000 0.285 658 G HA3 0.201 4.161 3.960 -0.001 0.000 0.285 658 G C -1.639 173.444 174.900 0.306 0.000 1.297 658 G CA -0.713 44.533 45.100 0.243 0.000 0.875 658 G HN 0.347 nan 8.290 nan 0.000 0.506 659 V N 0.870 120.882 119.914 0.164 0.000 2.432 659 V HA 0.633 4.753 4.120 -0.001 0.000 0.275 659 V C -0.604 175.458 176.094 -0.053 0.000 1.043 659 V CA -0.196 62.200 62.300 0.160 0.000 0.925 659 V CB 0.563 32.512 31.823 0.209 0.000 0.985 659 V HN 0.572 nan 8.190 nan 0.000 0.466 660 Y N 3.245 123.528 120.300 -0.029 0.000 2.598 660 Y HA 0.622 5.171 4.550 -0.001 0.000 0.340 660 Y C -0.643 175.101 175.900 -0.259 0.000 1.038 660 Y CA -1.072 56.896 58.100 -0.219 0.000 1.100 660 Y CB 1.902 40.203 38.460 -0.264 0.000 1.281 660 Y HN 0.587 nan 8.280 nan 0.000 0.488 661 Y N 1.671 121.586 120.300 -0.641 0.000 2.361 661 Y HA 0.644 5.193 4.550 -0.001 0.000 0.337 661 Y C -2.040 173.273 175.900 -0.978 0.000 0.965 661 Y CA -1.808 55.894 58.100 -0.664 0.000 1.091 661 Y CB 0.765 38.746 38.460 -0.798 0.000 1.182 661 Y HN 0.451 nan 8.280 nan 0.000 0.450 662 F N 3.810 123.250 119.950 -0.849 0.000 2.546 662 F HA 0.883 5.409 4.527 -0.001 0.000 0.320 662 F C -0.193 175.133 175.800 -0.789 0.000 1.076 662 F CA -0.723 56.876 58.000 -0.669 0.000 0.928 662 F CB 2.204 41.066 39.000 -0.230 0.000 1.189 662 F HN 0.609 nan 8.300 nan 0.000 0.465 663 A N 2.031 124.658 122.820 -0.322 0.000 2.515 663 A HA 0.864 5.183 4.320 -0.001 0.000 0.298 663 A C -2.113 175.401 177.584 -0.117 0.000 1.059 663 A CA -0.679 51.139 52.037 -0.365 0.000 0.698 663 A CB 1.366 20.154 19.000 -0.353 0.000 1.289 663 A HN 0.835 nan 8.150 nan 0.000 0.404 664 Y N -0.620 119.462 120.300 -0.364 0.000 2.544 664 Y HA 0.825 5.375 4.550 -0.001 0.000 0.342 664 Y C -1.022 174.548 175.900 -0.550 0.000 1.062 664 Y CA -1.047 56.876 58.100 -0.295 0.000 1.023 664 Y CB 1.395 39.779 38.460 -0.127 0.000 1.308 664 Y HN 0.649 nan 8.280 nan 0.000 0.457 665 H N 2.666 121.844 119.070 0.179 0.000 2.924 665 H HA 0.607 5.163 4.556 0.000 0.000 0.333 665 H C -1.294 174.135 175.328 0.167 0.000 0.979 665 H CA -0.919 55.183 56.048 0.090 0.000 1.326 665 H CB 2.292 32.068 29.762 0.023 0.000 1.600 665 H HN 0.819 nan 8.280 nan 0.000 0.520 666 V N 0.538 120.588 119.914 0.226 0.000 2.588 666 V HA 0.429 4.548 4.120 -0.001 0.000 0.304 666 V C 0.072 176.216 176.094 0.084 0.000 1.042 666 V CA -0.853 61.580 62.300 0.222 0.000 0.877 666 V CB 2.232 34.219 31.823 0.274 0.000 0.996 666 V HN 0.688 nan 8.190 nan 0.000 0.425 667 H N 2.067 121.295 119.070 0.262 0.000 2.505 667 H HA 0.588 5.143 4.556 -0.001 0.000 0.355 667 H C -0.327 175.148 175.328 0.245 0.000 1.179 667 H CA 0.051 56.246 56.048 0.246 0.000 1.343 667 H CB 2.032 31.972 29.762 0.296 0.000 1.501 667 H HN 1.012 nan 8.280 nan 0.000 0.569 668 C N 2.810 122.302 119.300 0.320 0.000 2.482 668 C HA 0.629 5.089 4.460 -0.001 0.000 0.317 668 C C -0.834 174.266 174.990 0.184 0.000 1.197 668 C CA -0.441 58.731 59.018 0.256 0.000 1.432 668 C CB -0.024 27.832 27.740 0.193 0.000 2.062 668 C HN 0.935 nan 8.230 nan 0.000 0.471 669 K N 3.582 124.100 120.400 0.196 0.000 2.589 669 K HA 0.521 4.840 4.320 -0.001 0.000 0.265 669 K C 0.589 177.259 176.600 0.116 0.000 0.935 669 K CA 0.377 56.703 56.287 0.066 0.000 0.850 669 K CB 1.228 33.549 32.500 -0.299 0.000 1.372 669 K HN 1.752 nan 8.250 nan 0.000 0.420 670 G N 1.119 109.841 108.800 -0.130 0.000 2.304 670 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.252 670 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.252 670 G C 0.256 174.753 174.900 -0.673 0.000 1.014 670 G CA 0.218 45.112 45.100 -0.342 0.000 0.619 670 G HN 1.182 nan 8.290 nan 0.000 0.525 671 G N -0.885 107.659 108.800 -0.427 0.000 2.601 671 G HA2 0.544 4.503 3.960 -0.001 0.000 0.291 671 G HA3 0.544 4.503 3.960 -0.001 0.000 0.291 671 G C -0.723 174.314 174.900 0.229 0.000 1.456 671 G CA -0.140 44.833 45.100 -0.212 0.000 0.804 671 G HN 0.523 nan 8.290 nan 0.000 0.499 672 N N -1.431 117.492 118.700 0.372 0.000 2.381 672 N HA 0.368 5.107 4.740 -0.001 0.000 0.241 672 N C -0.704 174.941 175.510 0.225 0.000 1.279 672 N CA -0.096 53.096 53.050 0.237 0.000 0.896 672 N CB 2.107 40.723 38.487 0.215 0.000 1.118 672 N HN 0.362 nan 8.380 nan 0.000 0.438 673 V N 1.948 121.962 119.914 0.167 0.000 2.623 673 V HA 0.454 4.574 4.120 -0.001 0.000 0.304 673 V C -1.831 174.536 176.094 0.455 0.000 1.054 673 V CA -0.584 61.888 62.300 0.287 0.000 0.882 673 V CB 1.138 33.107 31.823 0.243 0.000 1.002 673 V HN 0.719 nan 8.190 nan 0.000 0.424 674 W N 7.689 129.170 121.300 0.303 0.000 2.475 674 W HA 0.743 5.402 4.660 -0.001 0.000 0.320 674 W C -0.985 175.659 176.519 0.208 0.000 1.022 674 W CA -0.779 56.764 57.345 0.329 0.000 1.240 674 W CB 1.685 31.299 29.460 0.256 0.000 1.328 674 W HN 0.639 nan 8.180 nan 0.000 0.439 675 V N 2.786 122.723 119.914 0.038 0.000 3.001 675 V HA 0.996 5.116 4.120 -0.001 0.000 0.314 675 V C -0.752 175.137 176.094 -0.341 0.000 1.099 675 V CA -1.161 61.042 62.300 -0.162 0.000 0.989 675 V CB 1.097 32.859 31.823 -0.102 0.000 1.040 675 V HN 0.954 nan 8.190 nan 0.000 0.434 676 A N 2.960 125.526 122.820 -0.422 0.000 2.449 676 A HA 0.822 5.141 4.320 -0.001 0.000 0.302 676 A C -1.217 175.931 177.584 -0.727 0.000 1.048 676 A CA -0.660 50.984 52.037 -0.655 0.000 0.708 676 A CB 1.717 20.125 19.000 -0.986 0.000 1.274 676 A HN 1.598 nan 8.150 nan 0.000 0.410 677 L N 2.428 123.193 121.223 -0.764 0.000 2.261 677 L HA 0.679 5.018 4.340 -0.001 0.000 0.289 677 L C -1.386 175.034 176.870 -0.750 0.000 1.059 677 L CA 0.005 54.447 54.840 -0.664 0.000 0.816 677 L CB -0.533 41.257 42.059 -0.449 0.000 1.191 677 L HN 0.516 nan 8.230 nan 0.000 0.431 678 F N 4.176 123.659 119.950 -0.779 0.000 2.397 678 F HA 0.473 5.000 4.527 -0.001 0.000 0.331 678 F C 0.450 175.806 175.800 -0.739 0.000 1.090 678 F CA -0.430 57.074 58.000 -0.827 0.000 1.065 678 F CB 1.277 39.543 39.000 -1.225 0.000 1.184 678 F HN 0.368 nan 8.300 nan 0.000 0.499 679 K N 3.737 123.982 120.400 -0.258 0.000 2.527 679 K HA 0.286 4.606 4.320 -0.001 0.000 0.240 679 K C -0.224 176.344 176.600 -0.054 0.000 0.989 679 K CA -0.332 55.853 56.287 -0.169 0.000 0.985 679 K CB 0.047 32.471 32.500 -0.126 0.000 1.221 679 K HN 0.816 nan 8.250 nan 0.000 0.458 680 N N 2.179 120.883 118.700 0.006 0.000 1.258 680 N HA -0.356 4.384 4.740 -0.001 0.000 0.141 680 N C 0.459 176.038 175.510 0.114 0.000 0.811 680 N CA 2.182 55.296 53.050 0.106 0.000 0.960 680 N CB -1.014 37.511 38.487 0.063 0.000 1.205 680 N HN 0.857 nan 8.380 nan 0.000 0.527 681 N N 1.082 119.840 118.700 0.097 0.000 2.412 681 N HA 0.029 4.768 4.740 -0.001 0.000 0.184 681 N C 0.172 175.828 175.510 0.243 0.000 1.101 681 N CA 0.338 53.456 53.050 0.114 0.000 0.881 681 N CB 0.287 38.814 38.487 0.066 0.000 0.969 681 N HN 0.531 nan 8.380 nan 0.000 0.459 682 E N 1.471 121.766 120.200 0.159 0.000 2.194 682 E HA 0.199 4.548 4.350 -0.001 0.000 0.284 682 E C -2.468 174.051 176.600 -0.135 0.000 1.035 682 E CA -2.728 53.703 56.400 0.051 0.000 0.836 682 E CB 0.834 30.520 29.700 -0.023 0.000 1.070 682 E HN 0.148 nan 8.360 nan 0.000 0.401 683 P HA 0.035 nan 4.420 nan 0.000 0.280 683 P C 0.110 176.986 177.300 -0.707 0.000 1.300 683 P CA -0.125 62.386 63.100 -0.982 0.000 0.785 683 P CB 0.664 31.774 31.700 -0.983 0.000 0.874 684 M N 2.316 121.532 119.600 -0.639 0.000 2.394 684 M HA 0.227 4.707 4.480 -0.001 0.000 0.266 684 M C 0.746 176.811 176.300 -0.392 0.000 1.098 684 M CA 1.180 56.237 55.300 -0.404 0.000 1.149 684 M CB -0.475 31.948 32.600 -0.295 0.000 1.369 684 M HN 0.355 nan 8.290 nan 0.000 0.450 685 M N -0.566 118.729 119.600 -0.508 0.000 2.371 685 M HA 0.368 4.847 4.480 -0.001 0.000 0.287 685 M C -2.179 173.882 176.300 -0.399 0.000 1.149 685 M CA -0.431 54.672 55.300 -0.328 0.000 0.929 685 M CB 2.642 35.182 32.600 -0.099 0.000 1.683 685 M HN 0.012 nan 8.290 nan 0.000 0.470 686 Y N 1.423 121.690 120.300 -0.055 0.000 2.409 686 Y HA 0.633 5.182 4.550 -0.001 0.000 0.339 686 Y C -0.254 175.737 175.900 0.152 0.000 1.033 686 Y CA -0.688 57.406 58.100 -0.010 0.000 1.094 686 Y CB 2.576 41.137 38.460 0.169 0.000 1.210 686 Y HN 0.513 nan 8.280 nan 0.000 0.456 687 T N 2.981 117.766 114.554 0.385 0.000 2.879 687 T HA 0.268 4.617 4.350 -0.001 0.000 0.290 687 T C -1.953 173.068 174.700 0.535 0.000 0.993 687 T CA -0.689 61.650 62.100 0.398 0.000 0.975 687 T CB 0.699 69.801 68.868 0.390 0.000 0.981 687 T HN 0.406 nan 8.240 nan 0.000 0.439 688 Y N 2.392 122.890 120.300 0.329 0.000 2.462 688 Y HA 0.658 5.208 4.550 -0.000 0.000 0.346 688 Y C -1.253 174.759 175.900 0.186 0.000 0.976 688 Y CA -1.312 56.968 58.100 0.300 0.000 1.044 688 Y CB 1.777 40.346 38.460 0.181 0.000 1.230 688 Y HN 0.588 nan 8.280 nan 0.000 0.455 689 D N 3.133 123.278 120.400 -0.425 0.000 2.934 689 D HA 0.275 4.914 4.640 -0.001 0.000 0.230 689 D C -1.623 174.346 176.300 -0.552 0.000 1.204 689 D CA -0.444 53.346 54.000 -0.349 0.000 0.873 689 D CB 1.632 42.398 40.800 -0.056 0.000 1.645 689 D HN 0.657 nan 8.370 nan 0.000 0.502 690 E N 2.101 122.062 120.200 -0.398 0.000 2.174 690 E HA 0.213 4.563 4.350 -0.001 0.000 0.282 690 E C -0.556 175.981 176.600 -0.105 0.000 0.992 690 E CA -0.902 55.331 56.400 -0.278 0.000 0.803 690 E CB 1.139 30.698 29.700 -0.234 0.000 1.090 690 E HN 0.452 nan 8.360 nan 0.000 0.396 691 Y N 1.518 121.794 120.300 -0.040 0.000 2.610 691 Y HA 0.081 4.630 4.550 -0.001 0.000 0.332 691 Y C -0.201 175.722 175.900 0.039 0.000 1.201 691 Y CA -0.790 57.321 58.100 0.018 0.000 1.465 691 Y CB 0.546 39.029 38.460 0.039 0.000 1.283 691 Y HN 0.095 nan 8.280 nan 0.000 0.563 692 K N 4.639 125.141 120.400 0.170 0.000 2.231 692 K HA 0.104 4.423 4.320 -0.001 0.000 0.275 692 K C -0.384 176.402 176.600 0.310 0.000 1.105 692 K CA -0.900 55.475 56.287 0.146 0.000 0.931 692 K CB 0.880 33.479 32.500 0.164 0.000 1.296 692 K HN 0.671 nan 8.250 nan 0.000 0.446 693 K N 1.364 121.888 120.400 0.206 0.000 2.351 693 K HA -0.236 4.083 4.320 -0.001 0.000 0.247 693 K C 0.974 177.655 176.600 0.135 0.000 1.174 693 K CA 1.582 58.022 56.287 0.254 0.000 1.214 693 K CB -1.093 31.490 32.500 0.139 0.000 0.740 693 K HN 0.869 nan 8.250 nan 0.000 0.513 694 G N 2.448 111.267 108.800 0.032 0.000 2.205 694 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.261 694 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.261 694 G C -0.020 174.590 174.900 -0.484 0.000 0.980 694 G CA 0.367 45.297 45.100 -0.283 0.000 0.632 694 G HN 0.484 nan 8.290 nan 0.000 0.533 695 F N -0.819 119.159 119.950 0.048 0.000 2.575 695 F HA 0.779 5.304 4.527 -0.002 0.000 0.330 695 F C 0.302 176.098 175.800 -0.007 0.000 1.056 695 F CA -1.351 56.657 58.000 0.013 0.000 0.964 695 F CB 1.471 40.484 39.000 0.022 0.000 1.258 695 F HN 0.096 nan 8.300 nan 0.000 0.484 696 L N 1.615 122.943 121.223 0.175 0.000 2.334 696 L HA 0.528 4.867 4.340 -0.001 0.000 0.277 696 L C -0.816 176.140 176.870 0.144 0.000 1.075 696 L CA 0.338 55.207 54.840 0.049 0.000 0.804 696 L CB 0.847 42.877 42.059 -0.049 0.000 1.174 696 L HN 0.641 nan 8.230 nan 0.000 0.438 697 D N 1.615 122.117 120.400 0.169 0.000 2.732 697 D HA 0.508 5.147 4.640 -0.001 0.000 0.292 697 D C -1.778 174.658 176.300 0.227 0.000 1.135 697 D CA -0.298 53.805 54.000 0.171 0.000 1.071 697 D CB 1.460 42.334 40.800 0.124 0.000 1.457 697 D HN 0.629 nan 8.370 nan 0.000 0.547 698 Q N -0.184 119.690 119.800 0.123 0.000 2.472 698 Q HA 0.681 5.021 4.340 -0.001 0.000 0.281 698 Q C -2.140 173.876 176.000 0.027 0.000 0.997 698 Q CA -0.845 54.965 55.803 0.012 0.000 0.828 698 Q CB 1.938 30.575 28.738 -0.168 0.000 1.443 698 Q HN 0.513 nan 8.270 nan 0.000 0.390 699 A N 1.458 124.300 122.820 0.037 0.000 2.475 699 A HA 0.899 5.218 4.320 -0.001 0.000 0.301 699 A C -1.320 176.308 177.584 0.073 0.000 1.059 699 A CA -0.396 51.683 52.037 0.070 0.000 0.710 699 A CB 2.308 21.373 19.000 0.108 0.000 1.288 699 A HN 0.591 nan 8.150 nan 0.000 0.408 700 S N -1.045 114.661 115.700 0.011 0.000 2.697 700 S HA 0.965 5.435 4.470 -0.001 0.000 0.289 700 S C -0.111 174.238 174.600 -0.418 0.000 1.149 700 S CA -0.149 57.939 58.200 -0.186 0.000 0.850 700 S CB 2.141 65.305 63.200 -0.060 0.000 1.151 700 S HN 1.854 nan 8.310 nan 0.000 0.491 701 G N 0.418 108.596 108.800 -1.037 0.000 2.646 701 G HA2 0.659 4.618 3.960 -0.001 0.000 0.291 701 G HA3 0.659 4.618 3.960 -0.001 0.000 0.291 701 G C -1.440 172.873 174.900 -0.978 0.000 1.445 701 G CA -0.418 44.078 45.100 -1.006 0.000 0.814 701 G HN 1.159 nan 8.290 nan 0.000 0.495 702 S N -1.433 113.985 115.700 -0.470 0.000 2.547 702 S HA 0.960 5.429 4.470 -0.001 0.000 0.270 702 S C -0.697 173.778 174.600 -0.208 0.000 1.150 702 S CA -0.077 57.879 58.200 -0.407 0.000 0.850 702 S CB 1.655 64.653 63.200 -0.337 0.000 1.118 702 S HN 2.552 nan 8.310 nan 0.000 0.461 703 A N 1.031 123.693 122.820 -0.264 0.000 2.594 703 A HA 0.716 5.035 4.320 -0.001 0.000 0.296 703 A C -1.388 176.223 177.584 0.046 0.000 1.061 703 A CA -0.718 51.298 52.037 -0.035 0.000 0.689 703 A CB 1.322 20.320 19.000 -0.003 0.000 1.280 703 A HN 1.296 nan 8.150 nan 0.000 0.406 704 V N 2.316 122.324 119.914 0.158 0.000 2.407 704 V HA 0.567 4.686 4.120 -0.001 0.000 0.278 704 V C -0.311 175.879 176.094 0.160 0.000 1.037 704 V CA -0.048 62.367 62.300 0.192 0.000 0.900 704 V CB 0.820 32.748 31.823 0.175 0.000 0.983 704 V HN 0.670 nan 8.190 nan 0.000 0.459 705 L N 5.255 126.606 121.223 0.213 0.000 2.401 705 L HA 0.548 4.888 4.340 -0.001 0.000 0.266 705 L C -0.902 176.111 176.870 0.238 0.000 0.991 705 L CA -0.849 54.109 54.840 0.197 0.000 0.818 705 L CB 2.203 44.379 42.059 0.196 0.000 1.321 705 L HN 0.440 nan 8.230 nan 0.000 0.413 706 L N 4.075 125.406 121.223 0.180 0.000 2.278 706 L HA 0.492 4.832 4.340 -0.001 0.000 0.287 706 L C -0.860 176.122 176.870 0.187 0.000 1.072 706 L CA 0.300 55.257 54.840 0.195 0.000 0.819 706 L CB 0.533 42.675 42.059 0.139 0.000 1.176 706 L HN 0.402 nan 8.230 nan 0.000 0.435 707 L N 5.718 127.090 121.223 0.248 0.000 2.334 707 L HA 0.609 4.948 4.340 -0.001 0.000 0.276 707 L C 0.135 177.104 176.870 0.165 0.000 1.014 707 L CA -0.828 54.118 54.840 0.176 0.000 0.815 707 L CB 1.666 43.790 42.059 0.108 0.000 1.268 707 L HN 0.598 nan 8.230 nan 0.000 0.428 708 R N 1.939 122.505 120.500 0.110 0.000 2.598 708 R HA 0.423 4.762 4.340 -0.001 0.000 0.279 708 R C -2.464 173.884 176.300 0.080 0.000 0.984 708 R CA -1.886 54.270 56.100 0.094 0.000 0.999 708 R CB 1.067 31.408 30.300 0.068 0.000 1.114 708 R HN 0.283 nan 8.270 nan 0.000 0.493 709 P HA -0.027 nan 4.420 nan 0.000 0.263 709 P C 0.451 177.768 177.300 0.028 0.000 1.195 709 P CA 1.051 64.183 63.100 0.053 0.000 0.762 709 P CB 0.580 32.310 31.700 0.050 0.000 0.799 710 G N 2.382 111.185 108.800 0.006 0.000 2.232 710 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.226 710 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.226 710 G C 0.010 174.912 174.900 0.004 0.000 0.996 710 G CA -0.435 44.662 45.100 -0.005 0.000 0.626 710 G HN 0.478 nan 8.290 nan 0.000 0.509 711 D N 1.545 121.958 120.400 0.023 0.000 2.472 711 D HA 0.392 5.032 4.640 -0.001 0.000 0.237 711 D C 0.696 177.028 176.300 0.054 0.000 1.141 711 D CA 0.750 54.775 54.000 0.040 0.000 0.875 711 D CB 0.556 41.385 40.800 0.048 0.000 1.192 711 D HN 0.509 nan 8.370 nan 0.000 0.450 712 Q N 0.760 120.614 119.800 0.090 0.000 2.333 712 Q HA 0.501 4.840 4.340 -0.001 0.000 0.268 712 Q C -0.988 175.142 176.000 0.216 0.000 1.007 712 Q CA -0.760 55.143 55.803 0.167 0.000 0.810 712 Q CB 2.171 31.015 28.738 0.176 0.000 1.264 712 Q HN 0.159 nan 8.270 nan 0.000 0.452 713 V N 4.496 124.562 119.914 0.253 0.000 2.513 713 V HA 0.703 4.822 4.120 -0.001 0.000 0.299 713 V C -0.609 175.683 176.094 0.331 0.000 1.035 713 V CA -0.610 61.716 62.300 0.043 0.000 0.889 713 V CB 0.617 32.273 31.823 -0.280 0.000 0.988 713 V HN 0.712 nan 8.190 nan 0.000 0.440 714 F N 3.122 123.105 119.950 0.055 0.000 2.773 714 F HA 0.802 5.329 4.527 -0.001 0.000 0.314 714 F C -1.671 173.980 175.800 -0.248 0.000 1.160 714 F CA -1.337 56.652 58.000 -0.018 0.000 0.920 714 F CB 1.461 40.495 39.000 0.057 0.000 1.323 714 F HN 0.377 nan 8.300 nan 0.000 0.457 715 L N 1.952 123.077 121.223 -0.163 0.000 2.325 715 L HA 0.720 5.059 4.340 -0.001 0.000 0.278 715 L C -0.846 176.104 176.870 0.132 0.000 1.023 715 L CA -0.114 54.592 54.840 -0.223 0.000 0.811 715 L CB 1.821 43.649 42.059 -0.385 0.000 1.249 715 L HN 0.872 nan 8.230 nan 0.000 0.431 716 Q N 3.934 123.816 119.800 0.137 0.000 2.426 716 Q HA 0.452 4.792 4.340 -0.001 0.000 0.278 716 Q C -1.869 174.198 176.000 0.110 0.000 1.007 716 Q CA -0.646 55.267 55.803 0.182 0.000 0.850 716 Q CB 1.903 30.815 28.738 0.290 0.000 1.427 716 Q HN 0.675 nan 8.270 nan 0.000 0.391 717 M N 4.664 124.308 119.600 0.073 0.000 2.084 717 M HA 0.271 4.751 4.480 -0.001 0.000 0.351 717 M C -1.981 174.371 176.300 0.088 0.000 1.240 717 M CA -1.726 53.618 55.300 0.074 0.000 1.083 717 M CB 1.267 33.938 32.600 0.119 0.000 1.593 717 M HN 0.458 nan 8.290 nan 0.000 0.463 718 P HA 0.011 nan 4.420 nan 0.000 0.230 718 P C 0.026 177.466 177.300 0.233 0.000 1.168 718 P CA 0.574 63.743 63.100 0.115 0.000 0.793 718 P CB 0.435 32.117 31.700 -0.029 0.000 0.851 719 S N -0.318 115.580 115.700 0.331 0.000 2.500 719 S HA 0.199 4.668 4.470 -0.001 0.000 0.301 719 S C 0.980 175.699 174.600 0.198 0.000 1.092 719 S CA -0.582 57.789 58.200 0.286 0.000 1.030 719 S CB 0.819 64.231 63.200 0.353 0.000 1.031 719 S HN -0.149 nan 8.310 nan 0.000 0.483 720 E N 2.944 123.222 120.200 0.131 0.000 2.338 720 E HA -0.097 4.252 4.350 -0.001 0.000 0.197 720 E C 1.158 177.813 176.600 0.091 0.000 1.007 720 E CA 0.873 57.328 56.400 0.092 0.000 0.849 720 E CB 0.094 29.829 29.700 0.059 0.000 0.774 720 E HN 0.736 nan 8.360 nan 0.000 0.506 721 Q N -0.357 119.506 119.800 0.106 0.000 2.432 721 Q HA 0.121 4.460 4.340 -0.001 0.000 0.205 721 Q C 0.473 176.561 176.000 0.146 0.000 0.945 721 Q CA 0.505 56.365 55.803 0.096 0.000 0.924 721 Q CB 0.581 29.357 28.738 0.063 0.000 1.016 721 Q HN 0.037 nan 8.270 nan 0.000 0.503 722 A N 0.125 123.069 122.820 0.206 0.000 3.317 722 A HA 0.608 4.927 4.320 -0.001 0.000 0.307 722 A C 0.177 177.923 177.584 0.269 0.000 1.003 722 A CA -0.332 51.877 52.037 0.285 0.000 0.882 722 A CB 0.443 19.708 19.000 0.442 0.000 1.136 722 A HN 0.153 nan 8.150 nan 0.000 0.488 723 A N 0.005 122.939 122.820 0.191 0.000 2.500 723 A HA 0.496 4.815 4.320 -0.001 0.000 0.267 723 A C 1.394 179.117 177.584 0.232 0.000 1.290 723 A CA 0.593 52.740 52.037 0.183 0.000 0.928 723 A CB -0.205 18.866 19.000 0.118 0.000 1.066 723 A HN 1.190 nan 8.150 nan 0.000 0.516 724 G N 0.079 109.024 108.800 0.242 0.000 3.352 724 G HA2 0.263 4.222 3.960 -0.001 0.000 0.236 724 G HA3 0.263 4.222 3.960 -0.001 0.000 0.236 724 G C 0.292 175.456 174.900 0.439 0.000 1.324 724 G CA -0.158 45.151 45.100 0.350 0.000 1.404 724 G HN 0.496 nan 8.290 nan 0.000 0.542 725 L N 1.047 122.502 121.223 0.387 0.000 2.456 725 L HA 0.372 4.712 4.340 -0.001 0.000 0.277 725 L C -0.294 176.699 176.870 0.206 0.000 1.124 725 L CA -0.889 54.120 54.840 0.282 0.000 0.880 725 L CB 0.284 42.456 42.059 0.188 0.000 1.192 725 L HN 0.291 nan 8.230 nan 0.000 0.463 726 Y N 4.983 125.316 120.300 0.055 0.000 2.453 726 Y HA 0.721 5.269 4.550 -0.002 0.000 0.326 726 Y C -0.082 175.802 175.900 -0.026 0.000 1.186 726 Y CA -0.168 57.847 58.100 -0.141 0.000 1.200 726 Y CB 1.660 40.099 38.460 -0.036 0.000 1.247 726 Y HN 0.650 nan 8.280 nan 0.000 0.482 727 A N 1.771 124.177 122.820 -0.690 0.000 2.586 727 A HA 0.776 5.095 4.320 -0.001 0.000 0.291 727 A C -1.142 176.062 177.584 -0.633 0.000 1.062 727 A CA -0.119 51.693 52.037 -0.375 0.000 0.666 727 A CB 0.933 19.852 19.000 -0.134 0.000 1.281 727 A HN 1.346 nan 8.150 nan 0.000 0.421 728 G N -1.315 107.306 108.800 -0.299 0.000 2.600 728 G HA2 0.488 4.447 3.960 -0.001 0.000 0.293 728 G HA3 0.488 4.447 3.960 -0.001 0.000 0.293 728 G C -0.101 174.691 174.900 -0.179 0.000 1.408 728 G CA -0.056 44.885 45.100 -0.265 0.000 0.782 728 G HN 0.685 nan 8.290 nan 0.000 0.482 729 Q N -1.109 118.548 119.800 -0.238 0.000 2.181 729 Q HA -0.098 4.241 4.340 -0.001 0.000 0.205 729 Q C 0.500 176.062 176.000 -0.729 0.000 0.980 729 Q CA 1.723 57.258 55.803 -0.448 0.000 0.862 729 Q CB -0.015 28.370 28.738 -0.589 0.000 0.905 729 Q HN 0.595 nan 8.270 nan 0.000 0.429 730 Y N -1.152 119.063 120.300 -0.142 0.000 2.706 730 Y HA 0.302 4.854 4.550 0.002 0.000 0.255 730 Y C -0.542 175.200 175.900 -0.262 0.000 1.163 730 Y CA -0.540 57.428 58.100 -0.221 0.000 1.174 730 Y CB 1.324 39.717 38.460 -0.111 0.000 1.200 730 Y HN -0.243 nan 8.280 nan 0.000 0.544 731 V N 1.072 120.864 119.914 -0.204 0.000 2.516 731 V HA 0.207 4.326 4.120 -0.001 0.000 0.271 731 V C -0.840 175.228 176.094 -0.043 0.000 0.992 731 V CA -0.917 61.288 62.300 -0.160 0.000 0.857 731 V CB 0.072 31.819 31.823 -0.127 0.000 1.047 731 V HN 0.192 nan 8.190 nan 0.000 0.455 732 H N 1.536 120.674 119.070 0.113 0.000 2.620 732 H HA 0.529 5.084 4.556 -0.001 0.000 0.313 732 H C 0.281 175.813 175.328 0.339 0.000 1.075 732 H CA -0.045 56.114 56.048 0.184 0.000 1.397 732 H CB 1.696 31.554 29.762 0.160 0.000 1.446 732 H HN 0.483 nan 8.280 nan 0.000 0.493 733 S N 1.753 117.751 115.700 0.497 0.000 2.578 733 S HA 0.530 5.000 4.470 -0.001 0.000 0.283 733 S C 0.100 175.025 174.600 0.542 0.000 1.195 733 S CA -0.659 57.851 58.200 0.518 0.000 1.050 733 S CB 1.045 64.529 63.200 0.474 0.000 1.012 733 S HN 0.806 nan 8.310 nan 0.000 0.511 734 S N 1.665 117.632 115.700 0.444 0.000 2.685 734 S HA 0.843 5.312 4.470 -0.001 0.000 0.282 734 S C -1.604 172.870 174.600 -0.210 0.000 1.159 734 S CA -0.764 57.535 58.200 0.166 0.000 0.833 734 S CB 1.539 64.846 63.200 0.179 0.000 1.151 734 S HN 0.525 nan 8.310 nan 0.000 0.485 735 F N 0.888 120.423 119.950 -0.692 0.000 2.588 735 F HA 0.767 5.293 4.527 -0.001 0.000 0.318 735 F C -1.122 174.437 175.800 -0.401 0.000 1.155 735 F CA -0.521 57.100 58.000 -0.632 0.000 0.967 735 F CB 1.721 40.022 39.000 -1.166 0.000 1.236 735 F HN 0.781 nan 8.300 nan 0.000 0.455 736 S N 2.492 117.823 115.700 -0.615 0.000 2.599 736 S HA 0.992 5.462 4.470 -0.001 0.000 0.287 736 S C -0.578 173.204 174.600 -1.365 0.000 1.105 736 S CA -0.574 56.957 58.200 -1.115 0.000 0.899 736 S CB 2.077 64.983 63.200 -0.490 0.000 1.100 736 S HN 1.105 nan 8.310 nan 0.000 0.482 737 G N 0.982 108.699 108.800 -1.806 0.000 2.732 737 G HA2 0.672 4.632 3.960 -0.001 0.000 0.296 737 G HA3 0.672 4.632 3.960 -0.001 0.000 0.296 737 G C -2.097 172.275 174.900 -0.880 0.000 1.448 737 G CA -0.670 43.529 45.100 -1.501 0.000 0.911 737 G HN 0.807 nan 8.290 nan 0.000 0.528 738 Y N -0.499 119.393 120.300 -0.680 0.000 2.604 738 Y HA 0.703 5.253 4.550 -0.001 0.000 0.331 738 Y C -1.199 174.466 175.900 -0.392 0.000 1.158 738 Y CA -1.728 56.174 58.100 -0.329 0.000 1.056 738 Y CB 1.271 39.578 38.460 -0.255 0.000 1.330 738 Y HN 0.691 nan 8.280 nan 0.000 0.457 739 L N 3.270 124.324 121.223 -0.282 0.000 2.410 739 L HA 0.347 4.687 4.340 -0.001 0.000 0.273 739 L C -0.410 176.202 176.870 -0.431 0.000 1.152 739 L CA 0.249 54.605 54.840 -0.807 0.000 0.855 739 L CB 0.482 42.192 42.059 -0.581 0.000 1.129 739 L HN 0.985 nan 8.230 nan 0.000 0.463 740 L N 4.652 125.527 121.223 -0.581 0.000 2.265 740 L HA 0.194 4.533 4.340 -0.001 0.000 0.195 740 L C -0.398 176.015 176.870 -0.762 0.000 1.083 740 L CA 0.131 54.530 54.840 -0.735 0.000 0.798 740 L CB -0.011 41.398 42.059 -1.084 0.000 0.989 740 L HN 0.527 nan 8.230 nan 0.000 0.472 741 Y N -0.782 119.447 120.300 -0.119 0.000 2.354 741 Y HA 0.397 4.947 4.550 -0.001 0.000 0.330 741 Y C -2.515 173.352 175.900 -0.055 0.000 1.011 741 Y CA -2.786 55.274 58.100 -0.067 0.000 1.099 741 Y CB 0.817 39.258 38.460 -0.032 0.000 1.179 741 Y HN -0.127 nan 8.280 nan 0.000 0.442 742 P HA 0.150 nan 4.420 nan 0.000 0.271 742 P C -0.438 176.924 177.300 0.105 0.000 1.216 742 P CA 0.135 63.283 63.100 0.080 0.000 0.771 742 P CB 0.625 32.364 31.700 0.064 0.000 0.864 743 M N 0.000 119.667 119.600 0.112 0.000 2.572 743 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 743 M CA 0.000 55.360 55.300 0.099 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