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 1d7x_1_B DATA FIRST_RESID 583 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 583 F HA 0.000 nan 4.527 nan 0.000 0.279 583 F C 0.000 175.830 175.800 0.050 0.000 0.967 583 F CA 0.000 58.038 58.000 0.063 0.000 1.383 583 F CB 0.000 39.037 39.000 0.062 0.000 1.145 584 R N 1.242 121.915 120.500 0.288 0.000 2.854 584 R HA 0.844 5.180 4.340 -0.006 0.000 0.271 584 R C -0.767 175.642 176.300 0.182 0.000 0.994 584 R CA -0.722 55.480 56.100 0.170 0.000 0.945 584 R CB 2.600 32.987 30.300 0.144 0.000 1.194 584 R HN 0.939 nan 8.270 nan 0.000 0.476 585 T N -1.717 112.886 114.554 0.080 0.000 2.841 585 T HA 0.561 4.907 4.350 -0.006 0.000 0.276 585 T C -0.139 174.455 174.700 -0.176 0.000 1.003 585 T CA -0.684 61.422 62.100 0.010 0.000 0.995 585 T CB 0.605 69.523 68.868 0.084 0.000 1.260 585 T HN 0.198 nan 8.240 nan 0.000 0.581 586 F N 1.211 121.156 119.950 -0.010 0.000 2.370 586 F HA 0.473 4.996 4.527 -0.007 0.000 0.324 586 F C -2.009 173.701 175.800 -0.149 0.000 1.116 586 F CA -2.199 55.714 58.000 -0.146 0.000 1.123 586 F CB 0.034 38.960 39.000 -0.124 0.000 1.238 586 F HN 0.312 nan 8.300 nan 0.000 0.536 587 P HA 0.119 nan 4.420 nan 0.000 0.262 587 P C 0.401 177.696 177.300 -0.008 0.000 1.182 587 P CA 1.136 64.212 63.100 -0.039 0.000 0.761 587 P CB 0.317 31.978 31.700 -0.065 0.000 0.795 588 G N 3.652 112.442 108.800 -0.017 0.000 2.141 588 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.242 588 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.242 588 G C 0.622 175.511 174.900 -0.018 0.000 0.982 588 G CA -0.147 44.940 45.100 -0.021 0.000 0.662 588 G HN 0.637 nan 8.290 nan 0.000 0.527 589 I N -0.290 120.282 120.570 0.002 0.000 6.572 589 I HA -0.175 3.991 4.170 -0.006 0.000 0.126 589 I C -1.137 174.959 176.117 -0.036 0.000 1.771 589 I CA 0.829 62.127 61.300 -0.003 0.000 2.241 589 I CB -1.119 36.871 38.000 -0.017 0.000 3.401 589 I HN 0.332 nan 8.210 nan 0.000 0.227 590 P HA 0.224 nan 4.420 nan 0.000 0.271 590 P C -0.543 176.668 177.300 -0.148 0.000 1.216 590 P CA 0.334 63.361 63.100 -0.122 0.000 0.776 590 P CB 0.973 32.561 31.700 -0.186 0.000 0.881 591 K N 1.142 121.433 120.400 -0.181 0.000 2.556 591 K HA 0.419 4.735 4.320 -0.006 0.000 0.274 591 K C -1.188 175.373 176.600 -0.065 0.000 0.966 591 K CA -1.043 55.155 56.287 -0.148 0.000 0.865 591 K CB 0.861 33.221 32.500 -0.233 0.000 1.444 591 K HN 0.210 nan 8.250 nan 0.000 0.433 592 W N 1.728 123.159 121.300 0.219 0.000 2.158 592 W HA 0.253 4.910 4.660 -0.004 0.000 0.339 592 W C 1.410 178.022 176.519 0.155 0.000 1.294 592 W CA -0.443 56.997 57.345 0.157 0.000 1.231 592 W CB 0.674 30.207 29.460 0.122 0.000 1.143 592 W HN 0.537 nan 8.180 nan 0.000 0.571 593 R N 1.139 121.852 120.500 0.354 0.000 2.156 593 R HA 0.065 4.401 4.340 -0.006 0.000 0.207 593 R C 0.382 176.793 176.300 0.187 0.000 1.040 593 R CA 0.333 56.560 56.100 0.212 0.000 1.013 593 R CB 0.011 30.392 30.300 0.136 0.000 0.931 593 R HN 0.358 nan 8.270 nan 0.000 0.465 594 K N 0.756 121.266 120.400 0.183 0.000 2.168 594 K HA 0.047 4.363 4.320 -0.006 0.000 0.258 594 K C 0.980 177.606 176.600 0.043 0.000 1.010 594 K CA 0.308 56.645 56.287 0.082 0.000 0.929 594 K CB 1.018 33.532 32.500 0.022 0.000 0.998 594 K HN 0.054 nan 8.250 nan 0.000 0.479 595 T N -2.828 111.726 114.554 0.000 0.000 3.022 595 T HA -0.010 4.336 4.350 -0.006 0.000 0.250 595 T C 0.370 174.972 174.700 -0.163 0.000 1.060 595 T CA 0.160 62.222 62.100 -0.064 0.000 1.013 595 T CB -0.041 68.819 68.868 -0.013 0.000 0.982 595 T HN 0.533 nan 8.240 nan 0.000 0.508 596 H N 0.705 119.634 119.070 -0.234 0.000 2.589 596 H HA 0.616 5.168 4.556 -0.006 0.000 0.335 596 H C -1.366 173.767 175.328 -0.325 0.000 1.019 596 H CA -0.790 55.084 56.048 -0.291 0.000 1.213 596 H CB 1.081 30.741 29.762 -0.170 0.000 1.472 596 H HN 0.186 nan 8.280 nan 0.000 0.508 597 L N 3.595 124.281 121.223 -0.896 0.000 2.333 597 L HA 0.401 4.737 4.340 -0.006 0.000 0.269 597 L C 0.462 177.047 176.870 -0.475 0.000 1.010 597 L CA -1.019 53.413 54.840 -0.680 0.000 0.818 597 L CB 2.188 43.804 42.059 -0.738 0.000 1.306 597 L HN 0.630 nan 8.230 nan 0.000 0.430 598 T N -1.683 112.715 114.554 -0.261 0.000 2.895 598 T HA 0.682 5.028 4.350 -0.006 0.000 0.283 598 T C -0.834 173.880 174.700 0.022 0.000 1.014 598 T CA -0.610 61.428 62.100 -0.104 0.000 1.037 598 T CB 1.545 70.349 68.868 -0.107 0.000 1.006 598 T HN 0.499 nan 8.240 nan 0.000 0.468 599 Y N -0.326 119.916 120.300 -0.096 0.000 2.553 599 Y HA 0.836 5.382 4.550 -0.006 0.000 0.347 599 Y C -0.655 175.166 175.900 -0.131 0.000 1.019 599 Y CA -1.623 56.418 58.100 -0.098 0.000 1.032 599 Y CB 1.764 40.164 38.460 -0.100 0.000 1.284 599 Y HN 0.994 nan 8.280 nan 0.000 0.466 600 R N 3.226 123.686 120.500 -0.067 0.000 2.564 600 R HA 0.626 4.963 4.340 -0.006 0.000 0.284 600 R C -2.113 174.141 176.300 -0.077 0.000 1.031 600 R CA -0.701 55.283 56.100 -0.193 0.000 0.904 600 R CB 1.484 31.694 30.300 -0.149 0.000 1.199 600 R HN 0.960 nan 8.270 nan 0.000 0.443 601 I N 5.736 126.230 120.570 -0.127 0.000 2.287 601 I HA 0.106 4.272 4.170 -0.006 0.000 0.290 601 I C 1.087 177.100 176.117 -0.173 0.000 1.069 601 I CA -0.393 60.809 61.300 -0.164 0.000 1.237 601 I CB 1.691 39.566 38.000 -0.209 0.000 1.418 601 I HN 0.565 nan 8.210 nan 0.000 0.481 602 V N 5.536 125.380 119.914 -0.117 0.000 2.427 602 V HA -0.138 3.978 4.120 -0.006 0.000 0.248 602 V C 0.622 176.703 176.094 -0.021 0.000 1.051 602 V CA 1.419 63.693 62.300 -0.043 0.000 1.048 602 V CB -0.956 30.865 31.823 -0.004 0.000 0.666 602 V HN 0.971 nan 8.190 nan 0.000 0.456 603 N N -2.166 116.484 118.700 -0.083 0.000 2.853 603 N HA 0.334 5.071 4.740 -0.006 0.000 0.258 603 N C -1.554 173.916 175.510 -0.068 0.000 1.444 603 N CA -0.888 52.186 53.050 0.040 0.000 0.837 603 N CB 1.278 39.837 38.487 0.120 0.000 1.489 603 N HN 0.049 nan 8.380 nan 0.000 0.529 604 Y N -1.116 119.256 120.300 0.120 0.000 2.485 604 Y HA 0.515 5.062 4.550 -0.006 0.000 0.345 604 Y C 0.671 176.414 175.900 -0.261 0.000 0.998 604 Y CA -0.753 57.339 58.100 -0.014 0.000 1.059 604 Y CB 2.380 40.823 38.460 -0.028 0.000 1.234 604 Y HN 0.646 nan 8.280 nan 0.000 0.461 605 T N 3.010 117.217 114.554 -0.579 0.000 2.910 605 T HA 0.214 4.560 4.350 -0.006 0.000 0.293 605 T C -1.898 172.652 174.700 -0.249 0.000 1.015 605 T CA -1.783 59.922 62.100 -0.658 0.000 1.094 605 T CB 0.920 69.089 68.868 -1.165 0.000 0.968 605 T HN 0.432 nan 8.240 nan 0.000 0.521 606 P HA 0.049 nan 4.420 nan 0.000 0.225 606 P C 0.815 178.078 177.300 -0.063 0.000 1.156 606 P CA 0.456 63.514 63.100 -0.070 0.000 0.787 606 P CB 0.164 31.842 31.700 -0.037 0.000 0.802 607 D N -0.679 119.682 120.400 -0.065 0.000 2.182 607 D HA -0.061 4.576 4.640 -0.006 0.000 0.201 607 D C 0.790 177.078 176.300 -0.020 0.000 0.986 607 D CA 1.147 55.132 54.000 -0.024 0.000 0.847 607 D CB -0.062 40.760 40.800 0.036 0.000 0.942 607 D HN 0.236 nan 8.370 nan 0.000 0.467 608 L N -0.109 121.087 121.223 -0.045 0.000 2.376 608 L HA 0.378 4.714 4.340 -0.006 0.000 0.258 608 L C -2.394 174.451 176.870 -0.043 0.000 1.013 608 L CA -2.112 52.714 54.840 -0.025 0.000 0.822 608 L CB 2.607 44.671 42.059 0.007 0.000 1.388 608 L HN -0.264 nan 8.230 nan 0.000 0.413 609 P HA 0.140 nan 4.420 nan 0.000 0.272 609 P C -0.253 177.000 177.300 -0.078 0.000 1.223 609 P CA -0.360 62.703 63.100 -0.063 0.000 0.784 609 P CB 0.931 32.604 31.700 -0.046 0.000 0.923 610 K N 1.206 121.499 120.400 -0.178 0.000 2.074 610 K HA -0.212 4.104 4.320 -0.006 0.000 0.209 610 K C 1.449 178.006 176.600 -0.072 0.000 1.048 610 K CA 2.298 58.404 56.287 -0.303 0.000 0.926 610 K CB -0.447 31.695 32.500 -0.597 0.000 0.713 610 K HN 0.613 nan 8.250 nan 0.000 0.444 611 D N 0.659 121.030 120.400 -0.049 0.000 2.178 611 D HA -0.149 4.487 4.640 -0.006 0.000 0.201 611 D C 1.652 177.973 176.300 0.036 0.000 0.980 611 D CA 1.391 55.397 54.000 0.010 0.000 0.842 611 D CB -0.209 40.589 40.800 -0.003 0.000 0.948 611 D HN 0.166 nan 8.370 nan 0.000 0.472 612 A N 0.487 123.323 122.820 0.026 0.000 1.968 612 A HA 0.048 4.364 4.320 -0.006 0.000 0.217 612 A C 2.462 180.083 177.584 0.063 0.000 1.169 612 A CA 1.013 53.071 52.037 0.034 0.000 0.638 612 A CB -0.622 18.392 19.000 0.024 0.000 0.812 612 A HN 0.180 nan 8.150 nan 0.000 0.446 613 V N 0.772 120.750 119.914 0.107 0.000 2.270 613 V HA -0.235 3.881 4.120 -0.006 0.000 0.245 613 V C 2.163 178.336 176.094 0.131 0.000 1.043 613 V CA 2.330 64.721 62.300 0.152 0.000 1.014 613 V CB -0.793 31.233 31.823 0.339 0.000 0.645 613 V HN 0.492 nan 8.190 nan 0.000 0.447 614 D N 0.179 120.694 120.400 0.191 0.000 2.123 614 D HA -0.135 4.502 4.640 -0.006 0.000 0.196 614 D C 2.415 178.766 176.300 0.085 0.000 0.992 614 D CA 1.768 55.864 54.000 0.160 0.000 0.833 614 D CB -0.322 40.591 40.800 0.189 0.000 0.954 614 D HN 0.398 nan 8.370 nan 0.000 0.455 615 S N 0.389 116.125 115.700 0.060 0.000 2.383 615 S HA -0.079 4.388 4.470 -0.006 0.000 0.227 615 S C 2.112 176.717 174.600 0.007 0.000 1.026 615 S CA 0.966 59.180 58.200 0.024 0.000 0.981 615 S CB -0.196 63.009 63.200 0.007 0.000 0.818 615 S HN 0.378 nan 8.310 nan 0.000 0.472 616 A N 1.229 124.062 122.820 0.022 0.000 1.902 616 A HA -0.027 4.289 4.320 -0.006 0.000 0.217 616 A C 2.327 179.930 177.584 0.033 0.000 1.181 616 A CA 1.400 53.470 52.037 0.054 0.000 0.623 616 A CB -0.847 18.188 19.000 0.057 0.000 0.818 616 A HN 0.341 nan 8.150 nan 0.000 0.443 617 V N 0.033 119.918 119.914 -0.048 0.000 2.358 617 V HA -0.258 3.858 4.120 -0.006 0.000 0.246 617 V C 2.389 178.371 176.094 -0.186 0.000 1.047 617 V CA 2.260 64.475 62.300 -0.141 0.000 1.035 617 V CB -0.862 30.859 31.823 -0.170 0.000 0.658 617 V HN 0.641 nan 8.190 nan 0.000 0.452 618 E N 0.106 120.243 120.200 -0.106 0.000 2.058 618 E HA -0.285 4.061 4.350 -0.006 0.000 0.194 618 E C 2.288 178.845 176.600 -0.071 0.000 0.997 618 E CA 1.578 57.919 56.400 -0.098 0.000 0.801 618 E CB -0.201 29.502 29.700 0.005 0.000 0.746 618 E HN 0.514 nan 8.360 nan 0.000 0.450 619 K N 0.600 120.989 120.400 -0.018 0.000 2.097 619 K HA -0.111 4.206 4.320 -0.006 0.000 0.206 619 K C 2.072 178.771 176.600 0.165 0.000 1.049 619 K CA 1.078 57.375 56.287 0.016 0.000 0.933 619 K CB -0.053 32.374 32.500 -0.120 0.000 0.717 619 K HN 0.097 nan 8.250 nan 0.000 0.442 620 A N 1.056 123.967 122.820 0.151 0.000 1.930 620 A HA -0.071 4.246 4.320 -0.006 0.000 0.217 620 A C 2.033 179.593 177.584 -0.040 0.000 1.175 620 A CA 1.056 53.118 52.037 0.041 0.000 0.627 620 A CB -0.406 18.562 19.000 -0.053 0.000 0.815 620 A HN 0.294 nan 8.150 nan 0.000 0.443 621 L N -0.747 120.357 121.223 -0.198 0.000 2.072 621 L HA -0.115 4.222 4.340 -0.006 0.000 0.205 621 L C 2.540 179.349 176.870 -0.103 0.000 1.079 621 L CA 1.635 56.228 54.840 -0.412 0.000 0.752 621 L CB -0.395 41.123 42.059 -0.902 0.000 0.906 621 L HN 0.403 nan 8.230 nan 0.000 0.436 622 K N 0.551 120.928 120.400 -0.037 0.000 2.113 622 K HA -0.205 4.111 4.320 -0.006 0.000 0.208 622 K C 2.076 178.710 176.600 0.055 0.000 1.047 622 K CA 1.983 58.301 56.287 0.052 0.000 0.928 622 K CB -0.138 32.382 32.500 0.033 0.000 0.716 622 K HN 0.310 nan 8.250 nan 0.000 0.446 623 V N -1.770 118.137 119.914 -0.012 0.000 2.392 623 V HA -0.216 3.901 4.120 -0.006 0.000 0.249 623 V C 1.656 177.633 176.094 -0.194 0.000 1.059 623 V CA 1.722 63.944 62.300 -0.130 0.000 1.051 623 V CB -1.099 30.580 31.823 -0.241 0.000 0.658 623 V HN 0.421 nan 8.190 nan 0.000 0.455 624 W N 0.481 121.848 121.300 0.112 0.000 2.494 624 W HA 0.169 4.826 4.660 -0.006 0.000 0.286 624 W C 2.633 179.240 176.519 0.147 0.000 1.218 624 W CA 0.701 58.121 57.345 0.125 0.000 1.313 624 W CB -0.175 29.368 29.460 0.139 0.000 1.105 624 W HN 0.187 nan 8.180 nan 0.000 0.561 625 E N 0.968 121.408 120.200 0.401 0.000 2.085 625 E HA -0.229 4.118 4.350 -0.006 0.000 0.194 625 E C 1.681 178.384 176.600 0.172 0.000 0.994 625 E CA 1.456 58.032 56.400 0.293 0.000 0.801 625 E CB -0.332 29.543 29.700 0.291 0.000 0.743 625 E HN 0.458 nan 8.360 nan 0.000 0.453 626 E N 0.265 120.547 120.200 0.136 0.000 2.267 626 E HA -0.147 4.199 4.350 -0.006 0.000 0.197 626 E C 1.623 178.272 176.600 0.082 0.000 0.998 626 E CA 1.317 57.768 56.400 0.086 0.000 0.830 626 E CB 0.129 29.860 29.700 0.052 0.000 0.751 626 E HN 0.226 nan 8.360 nan 0.000 0.491 627 V N -2.278 117.706 119.914 0.116 0.000 3.166 627 V HA 0.253 4.369 4.120 -0.006 0.000 0.332 627 V C 0.032 176.212 176.094 0.143 0.000 1.434 627 V CA 0.047 62.415 62.300 0.114 0.000 1.121 627 V CB 0.232 32.118 31.823 0.104 0.000 1.062 627 V HN 0.105 nan 8.190 nan 0.000 0.489 628 T N -3.820 110.817 114.554 0.139 0.000 2.787 628 T HA 0.623 4.970 4.350 -0.006 0.000 0.297 628 T C -2.978 171.763 174.700 0.068 0.000 1.221 628 T CA -1.170 61.004 62.100 0.124 0.000 1.006 628 T CB 1.663 70.602 68.868 0.118 0.000 1.328 628 T HN -0.055 nan 8.240 nan 0.000 0.509 629 P HA 0.309 nan 4.420 nan 0.000 0.249 629 P C -0.014 177.253 177.300 -0.054 0.000 1.229 629 P CA -0.079 63.031 63.100 0.017 0.000 0.788 629 P CB -0.053 31.671 31.700 0.040 0.000 1.072 630 L N 0.267 121.409 121.223 -0.135 0.000 2.416 630 L HA 0.236 4.573 4.340 -0.006 0.000 0.272 630 L C 0.908 177.582 176.870 -0.327 0.000 1.161 630 L CA 0.329 54.972 54.840 -0.328 0.000 0.845 630 L CB 0.238 41.978 42.059 -0.531 0.000 1.119 630 L HN 0.043 nan 8.230 nan 0.000 0.464 631 T N -0.926 113.360 114.554 -0.447 0.000 2.906 631 T HA 0.738 5.084 4.350 -0.006 0.000 0.295 631 T C -0.748 173.552 174.700 -0.668 0.000 1.075 631 T CA -0.721 61.223 62.100 -0.259 0.000 1.005 631 T CB 1.802 70.738 68.868 0.113 0.000 1.136 631 T HN 0.179 nan 8.240 nan 0.000 0.498 632 F N 0.756 120.661 119.950 -0.076 0.000 2.576 632 F HA 0.724 5.247 4.527 -0.007 0.000 0.313 632 F C 0.336 176.164 175.800 0.047 0.000 1.078 632 F CA -0.756 57.142 58.000 -0.170 0.000 0.921 632 F CB 2.627 41.595 39.000 -0.053 0.000 1.232 632 F HN 0.899 nan 8.300 nan 0.000 0.459 633 S N 1.338 117.138 115.700 0.166 0.000 2.538 633 S HA 0.657 5.124 4.470 -0.006 0.000 0.288 633 S C -0.988 173.530 174.600 -0.137 0.000 1.108 633 S CA -1.061 57.242 58.200 0.172 0.000 0.971 633 S CB 2.082 65.441 63.200 0.266 0.000 1.041 633 S HN 0.768 nan 8.310 nan 0.000 0.483 634 R N 2.019 122.292 120.500 -0.378 0.000 2.390 634 R HA 0.573 4.909 4.340 -0.006 0.000 0.291 634 R C -1.025 174.941 176.300 -0.557 0.000 1.070 634 R CA -0.421 55.129 56.100 -0.917 0.000 1.014 634 R CB 0.349 30.124 30.300 -0.875 0.000 1.007 634 R HN 0.766 nan 8.270 nan 0.000 0.466 635 L N 4.440 125.291 121.223 -0.619 0.000 2.342 635 L HA 0.346 4.683 4.340 -0.006 0.000 0.271 635 L C -0.484 176.109 176.870 -0.461 0.000 1.008 635 L CA -0.669 53.975 54.840 -0.327 0.000 0.818 635 L CB 1.811 43.764 42.059 -0.177 0.000 1.296 635 L HN 0.826 nan 8.230 nan 0.000 0.427 636 Y N -0.195 120.065 120.300 -0.067 0.000 2.500 636 Y HA 0.178 4.725 4.550 -0.006 0.000 0.246 636 Y C 0.226 176.119 175.900 -0.011 0.000 1.146 636 Y CA -0.512 57.569 58.100 -0.031 0.000 1.230 636 Y CB 0.803 39.253 38.460 -0.016 0.000 1.214 636 Y HN 0.550 nan 8.280 nan 0.000 0.526 637 E N -1.566 118.689 120.200 0.091 0.000 2.401 637 E HA 0.566 4.913 4.350 -0.006 0.000 0.280 637 E C 0.005 176.622 176.600 0.028 0.000 1.039 637 E CA -0.834 55.603 56.400 0.061 0.000 0.814 637 E CB 1.613 31.355 29.700 0.070 0.000 1.275 637 E HN 0.086 nan 8.360 nan 0.000 0.448 638 G N 1.080 109.893 108.800 0.022 0.000 2.750 638 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.228 638 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.228 638 G C -0.942 173.959 174.900 0.002 0.000 1.367 638 G CA -0.305 44.802 45.100 0.012 0.000 0.871 638 G HN 0.562 nan 8.290 nan 0.000 0.560 639 E N 0.486 120.687 120.200 0.001 0.000 2.115 639 E HA 0.581 4.928 4.350 -0.006 0.000 0.282 639 E C 0.733 177.327 176.600 -0.011 0.000 0.987 639 E CA 0.306 56.706 56.400 -0.000 0.000 0.797 639 E CB 1.220 30.924 29.700 0.008 0.000 1.086 639 E HN 1.050 nan 8.360 nan 0.000 0.397 640 A N 3.184 125.991 122.820 -0.021 0.000 2.279 640 A HA 0.212 4.529 4.320 -0.006 0.000 0.303 640 A C 0.890 178.461 177.584 -0.021 0.000 1.108 640 A CA -0.533 51.479 52.037 -0.041 0.000 0.830 640 A CB 0.556 19.517 19.000 -0.064 0.000 1.106 640 A HN 0.496 nan 8.150 nan 0.000 0.493 641 D N 0.284 120.640 120.400 -0.074 0.000 2.106 641 D HA -0.123 4.513 4.640 -0.006 0.000 0.191 641 D C 0.340 176.660 176.300 0.032 0.000 0.997 641 D CA 1.724 55.667 54.000 -0.096 0.000 0.834 641 D CB -0.075 40.419 40.800 -0.510 0.000 0.956 641 D HN 0.524 nan 8.370 nan 0.000 0.448 642 I N 2.140 122.718 120.570 0.013 0.000 2.310 642 I HA 0.086 4.253 4.170 -0.006 0.000 0.287 642 I C -0.036 176.139 176.117 0.097 0.000 1.073 642 I CA -0.349 61.009 61.300 0.098 0.000 1.216 642 I CB 0.812 38.868 38.000 0.094 0.000 1.415 642 I HN -0.237 nan 8.210 nan 0.000 0.480 643 M N 7.096 126.751 119.600 0.092 0.000 2.120 643 M HA 0.414 4.891 4.480 -0.006 0.000 0.354 643 M C -0.303 176.067 176.300 0.117 0.000 1.287 643 M CA -0.107 55.243 55.300 0.083 0.000 1.103 643 M CB 0.898 33.546 32.600 0.081 0.000 1.623 643 M HN 0.390 nan 8.290 nan 0.000 0.471 644 I N 3.198 123.813 120.570 0.075 0.000 2.354 644 I HA 0.381 4.548 4.170 -0.006 0.000 0.292 644 I C 0.139 176.239 176.117 -0.029 0.000 0.989 644 I CA -0.176 61.157 61.300 0.056 0.000 1.188 644 I CB 1.487 39.482 38.000 -0.008 0.000 1.342 644 I HN 0.766 nan 8.210 nan 0.000 0.457 645 S N 5.133 120.830 115.700 -0.004 0.000 2.579 645 S HA 0.671 5.137 4.470 -0.006 0.000 0.272 645 S C -1.044 173.420 174.600 -0.227 0.000 1.141 645 S CA -0.847 57.295 58.200 -0.097 0.000 0.843 645 S CB 1.580 64.777 63.200 -0.005 0.000 1.122 645 S HN 0.262 nan 8.310 nan 0.000 0.468 646 F N 0.806 120.751 119.950 -0.008 0.000 2.450 646 F HA 0.867 5.391 4.527 -0.005 0.000 0.332 646 F C 0.695 176.491 175.800 -0.006 0.000 1.093 646 F CA 0.010 58.006 58.000 -0.006 0.000 1.003 646 F CB 2.062 41.025 39.000 -0.062 0.000 1.151 646 F HN 1.090 nan 8.300 nan 0.000 0.474 647 A N 1.366 124.281 122.820 0.159 0.000 2.609 647 A HA 0.867 5.183 4.320 -0.006 0.000 0.291 647 A C -1.542 176.144 177.584 0.170 0.000 1.096 647 A CA -0.711 51.363 52.037 0.061 0.000 0.684 647 A CB 1.736 20.537 19.000 -0.333 0.000 1.282 647 A HN 1.084 nan 8.150 nan 0.000 0.412 648 V N -1.187 118.846 119.914 0.198 0.000 2.925 648 V HA 0.885 5.001 4.120 -0.006 0.000 0.311 648 V C 0.291 176.574 176.094 0.314 0.000 1.104 648 V CA -0.864 61.585 62.300 0.248 0.000 0.954 648 V CB 1.529 33.449 31.823 0.161 0.000 1.022 648 V HN 1.432 nan 8.190 nan 0.000 0.427 649 R N 1.500 122.210 120.500 0.350 0.000 3.701 649 R HA -0.249 4.087 4.340 -0.006 0.000 0.524 649 R C 0.342 176.860 176.300 0.363 0.000 0.241 649 R CA 1.652 57.935 56.100 0.306 0.000 1.632 649 R CB -1.274 29.142 30.300 0.192 0.000 0.952 649 R HN 1.072 nan 8.270 nan 0.000 0.587 650 E N 2.968 123.299 120.200 0.218 0.000 2.415 650 E HA 0.011 4.358 4.350 -0.006 0.000 0.263 650 E C 0.719 177.436 176.600 0.196 0.000 0.995 650 E CA 0.561 57.039 56.400 0.130 0.000 0.915 650 E CB 0.093 29.829 29.700 0.061 0.000 0.951 650 E HN 0.594 nan 8.360 nan 0.000 0.449 651 H N 1.668 120.773 119.070 0.058 0.000 2.904 651 H HA 0.277 4.829 4.556 -0.006 0.000 0.242 651 H C 0.678 176.016 175.328 0.016 0.000 1.193 651 H CA -0.035 56.035 56.048 0.036 0.000 0.946 651 H CB 0.231 30.008 29.762 0.025 0.000 2.135 651 H HN 0.794 nan 8.280 nan 0.000 0.652 652 G N 1.621 110.386 108.800 -0.059 0.000 2.141 652 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.231 652 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.231 652 G C -0.355 174.521 174.900 -0.039 0.000 0.984 652 G CA 0.351 45.438 45.100 -0.021 0.000 0.660 652 G HN 0.818 nan 8.290 nan 0.000 0.525 653 D N -1.609 118.715 120.400 -0.128 0.000 2.732 653 D HA 0.628 5.264 4.640 -0.006 0.000 0.292 653 D C 0.732 177.055 176.300 0.038 0.000 1.135 653 D CA -1.334 52.645 54.000 -0.035 0.000 1.071 653 D CB -0.143 40.694 40.800 0.062 0.000 1.457 653 D HN -0.158 nan 8.370 nan 0.000 0.547 654 F N -0.878 118.868 119.950 -0.341 0.000 2.451 654 F HA 0.100 4.622 4.527 -0.007 0.000 0.299 654 F C 0.222 175.545 175.800 -0.796 0.000 1.101 654 F CA 0.213 57.815 58.000 -0.664 0.000 1.436 654 F CB -0.685 37.685 39.000 -1.048 0.000 1.074 654 F HN 0.216 nan 8.300 nan 0.000 0.553 655 Y N 1.117 121.439 120.300 0.037 0.000 2.686 655 Y HA 0.368 4.914 4.550 -0.007 0.000 0.331 655 Y C -2.257 173.628 175.900 -0.025 0.000 0.996 655 Y CA -3.845 54.244 58.100 -0.019 0.000 1.293 655 Y CB 0.017 38.400 38.460 -0.128 0.000 1.092 655 Y HN -0.195 nan 8.280 nan 0.000 0.524 656 P HA -0.011 nan 4.420 nan 0.000 0.269 656 P C -0.208 177.248 177.300 0.260 0.000 1.209 656 P CA 0.102 63.272 63.100 0.118 0.000 0.776 656 P CB 1.001 32.765 31.700 0.106 0.000 0.876 657 F N 1.787 121.992 119.950 0.425 0.000 2.426 657 F HA 0.073 4.596 4.527 -0.006 0.000 0.309 657 F C 1.658 177.566 175.800 0.180 0.000 1.246 657 F CA 0.343 58.502 58.000 0.265 0.000 1.229 657 F CB 0.012 39.103 39.000 0.152 0.000 1.255 657 F HN 0.339 nan 8.300 nan 0.000 0.558 658 D N -0.947 119.690 120.400 0.395 0.000 2.593 658 D HA 0.375 5.011 4.640 -0.006 0.000 0.241 658 D C 0.602 176.984 176.300 0.138 0.000 1.257 658 D CA 0.257 54.390 54.000 0.221 0.000 0.828 658 D CB -0.075 40.837 40.800 0.187 0.000 1.049 658 D HN 0.759 nan 8.370 nan 0.000 0.490 659 G N 0.838 109.714 108.800 0.128 0.000 2.741 659 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.222 659 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.222 659 G C -2.654 172.254 174.900 0.013 0.000 1.364 659 G CA -0.913 44.226 45.100 0.064 0.000 0.866 659 G HN 0.227 nan 8.290 nan 0.000 0.555 660 P HA 0.401 nan 4.420 nan 0.000 0.262 660 P C 0.962 178.226 177.300 -0.060 0.000 1.182 660 P CA 2.245 65.310 63.100 -0.059 0.000 0.761 660 P CB 0.455 32.125 31.700 -0.051 0.000 0.795 661 G N 2.826 111.561 108.800 -0.107 0.000 2.741 661 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.222 661 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.222 661 G C 0.022 174.888 174.900 -0.056 0.000 1.364 661 G CA -0.120 44.924 45.100 -0.093 0.000 0.866 661 G HN 0.621 nan 8.290 nan 0.000 0.555 662 N N -2.292 116.388 118.700 -0.033 0.000 1.170 662 N HA -0.245 4.491 4.740 -0.006 0.000 0.121 662 N C 0.919 176.430 175.510 0.002 0.000 0.786 662 N CA 1.436 54.487 53.050 0.001 0.000 0.876 662 N CB -1.353 37.153 38.487 0.032 0.000 1.094 662 N HN 1.630 nan 8.380 nan 0.000 0.586 663 V N 2.423 122.371 119.914 0.057 0.000 2.584 663 V HA -0.088 4.029 4.120 -0.006 0.000 0.303 663 V C 1.705 177.804 176.094 0.009 0.000 1.035 663 V CA 0.792 63.149 62.300 0.095 0.000 1.172 663 V CB -0.159 31.805 31.823 0.235 0.000 0.896 663 V HN 0.337 nan 8.190 nan 0.000 0.486 664 L N 4.406 125.615 121.223 -0.023 0.000 2.408 664 L HA 0.545 4.882 4.340 -0.006 0.000 0.215 664 L C 0.795 177.631 176.870 -0.056 0.000 1.081 664 L CA 0.896 55.695 54.840 -0.068 0.000 0.840 664 L CB 0.001 42.022 42.059 -0.064 0.000 1.002 664 L HN 0.778 nan 8.230 nan 0.000 0.468 665 A N -0.754 122.038 122.820 -0.047 0.000 2.544 665 A HA 0.592 4.908 4.320 -0.006 0.000 0.291 665 A C -1.607 176.029 177.584 0.087 0.000 1.055 665 A CA -0.574 51.370 52.037 -0.155 0.000 0.651 665 A CB 0.906 19.602 19.000 -0.506 0.000 1.296 665 A HN 0.329 nan 8.150 nan 0.000 0.431 666 H N -1.195 117.935 119.070 0.100 0.000 3.046 666 H HA 0.849 5.402 4.556 -0.006 0.000 0.363 666 H C -0.720 174.479 175.328 -0.214 0.000 1.203 666 H CA -0.543 55.475 56.048 -0.050 0.000 1.169 666 H CB 1.594 31.294 29.762 -0.103 0.000 1.851 666 H HN 1.608 nan 8.280 nan 0.000 0.546 667 A N 1.836 124.602 122.820 -0.091 0.000 2.532 667 A HA 0.637 4.954 4.320 -0.006 0.000 0.290 667 A C -2.049 175.305 177.584 -0.384 0.000 1.143 667 A CA -0.807 51.152 52.037 -0.130 0.000 0.728 667 A CB 1.641 20.675 19.000 0.056 0.000 1.317 667 A HN 0.536 nan 8.150 nan 0.000 0.414 668 Y N 0.005 120.191 120.300 -0.191 0.000 2.487 668 Y HA 0.615 5.161 4.550 -0.007 0.000 0.337 668 Y C 0.940 176.600 175.900 -0.400 0.000 1.076 668 Y CA -0.047 57.870 58.100 -0.304 0.000 1.115 668 Y CB 1.644 39.941 38.460 -0.271 0.000 1.235 668 Y HN 0.923 nan 8.280 nan 0.000 0.468 669 A N 3.152 125.617 122.820 -0.592 0.000 2.448 669 A HA 0.358 4.674 4.320 -0.006 0.000 0.239 669 A C -2.499 174.759 177.584 -0.542 0.000 1.080 669 A CA -1.310 50.231 52.037 -0.827 0.000 0.779 669 A CB -0.562 17.718 19.000 -1.200 0.000 1.026 669 A HN 0.497 nan 8.150 nan 0.000 0.499 670 P HA 0.352 nan 4.420 nan 0.000 0.266 670 P C 0.459 177.174 177.300 -0.975 0.000 1.186 670 P CA 1.607 63.901 63.100 -1.344 0.000 0.767 670 P CB 0.508 31.366 31.700 -1.403 0.000 0.820 671 G N 2.044 110.198 108.800 -1.076 0.000 2.361 671 G HA2 0.221 4.177 3.960 -0.006 0.000 0.305 671 G HA3 0.221 4.177 3.960 -0.006 0.000 0.305 671 G C -3.352 171.444 174.900 -0.172 0.000 1.367 671 G CA -0.869 43.959 45.100 -0.453 0.000 0.951 671 G HN 0.313 nan 8.290 nan 0.000 0.615 672 P HA 0.511 nan 4.420 nan 0.000 0.276 672 P C 1.269 178.551 177.300 -0.031 0.000 1.261 672 P CA 1.322 64.431 63.100 0.015 0.000 0.800 672 P CB 0.820 32.525 31.700 0.007 0.000 1.066 673 G N 0.971 109.765 108.800 -0.010 0.000 2.622 673 G HA2 -0.385 3.571 3.960 -0.006 0.000 0.307 673 G HA3 -0.385 3.571 3.960 -0.006 0.000 0.307 673 G C 0.922 175.763 174.900 -0.098 0.000 1.226 673 G CA 0.534 45.601 45.100 -0.055 0.000 0.997 673 G HN 0.530 nan 8.290 nan 0.000 0.551 674 I N 2.711 123.155 120.570 -0.209 0.000 2.423 674 I HA -0.012 4.154 4.170 -0.006 0.000 0.254 674 I C 1.352 177.219 176.117 -0.417 0.000 1.151 674 I CA 1.198 62.265 61.300 -0.388 0.000 1.421 674 I CB -0.820 36.799 38.000 -0.634 0.000 1.079 674 I HN 0.514 nan 8.210 nan 0.000 0.431 675 N N 0.585 119.128 118.700 -0.262 0.000 2.374 675 N HA 0.339 5.075 4.740 -0.006 0.000 0.241 675 N C 1.093 176.606 175.510 0.004 0.000 1.262 675 N CA 1.263 54.213 53.050 -0.167 0.000 0.880 675 N CB 0.112 38.462 38.487 -0.228 0.000 1.105 675 N HN 0.372 nan 8.380 nan 0.000 0.438 676 G N -0.069 108.771 108.800 0.065 0.000 2.212 676 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.266 676 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.266 676 G C -0.386 174.658 174.900 0.241 0.000 0.978 676 G CA 0.299 45.599 45.100 0.334 0.000 0.632 676 G HN 0.613 nan 8.290 nan 0.000 0.537 677 D N 0.784 121.263 120.400 0.132 0.000 2.339 677 D HA 0.646 5.282 4.640 -0.006 0.000 0.245 677 D C 0.452 176.804 176.300 0.087 0.000 1.115 677 D CA 0.956 55.011 54.000 0.091 0.000 0.917 677 D CB 1.404 42.196 40.800 -0.013 0.000 1.192 677 D HN 0.864 nan 8.370 nan 0.000 0.428 678 A N 1.785 124.643 122.820 0.063 0.000 2.359 678 A HA 0.507 4.824 4.320 -0.006 0.000 0.303 678 A C -1.133 176.489 177.584 0.062 0.000 1.066 678 A CA -0.647 51.381 52.037 -0.015 0.000 0.730 678 A CB 0.626 19.634 19.000 0.014 0.000 1.211 678 A HN 0.672 nan 8.150 nan 0.000 0.439 679 H N 0.754 119.790 119.070 -0.057 0.000 2.469 679 H HA 0.613 5.165 4.556 -0.006 0.000 0.342 679 H C -1.523 173.611 175.328 -0.324 0.000 1.115 679 H CA -0.542 55.494 56.048 -0.021 0.000 1.204 679 H CB 1.873 31.743 29.762 0.180 0.000 1.492 679 H HN 0.565 nan 8.280 nan 0.000 0.499 680 F N 0.793 120.656 119.950 -0.144 0.000 2.482 680 F HA 0.105 4.629 4.527 -0.005 0.000 0.331 680 F C 0.280 175.836 175.800 -0.406 0.000 1.115 680 F CA -1.049 56.713 58.000 -0.397 0.000 0.955 680 F CB 1.335 39.776 39.000 -0.930 0.000 1.136 680 F HN 0.508 nan 8.300 nan 0.000 0.452 681 D N 2.436 122.458 120.400 -0.629 0.000 2.346 681 D HA -0.032 4.604 4.640 -0.006 0.000 0.260 681 D C 0.660 177.082 176.300 0.203 0.000 1.252 681 D CA 0.455 54.022 54.000 -0.721 0.000 0.895 681 D CB 0.556 40.797 40.800 -0.932 0.000 1.097 681 D HN 0.472 nan 8.370 nan 0.000 0.489 682 D N 2.332 122.872 120.400 0.234 0.000 2.363 682 D HA -0.086 4.550 4.640 -0.006 0.000 0.226 682 D C 0.393 176.778 176.300 0.142 0.000 1.020 682 D CA 0.234 54.443 54.000 0.349 0.000 0.892 682 D CB 0.342 41.294 40.800 0.254 0.000 0.900 682 D HN 0.419 nan 8.370 nan 0.000 0.531 683 D N 0.424 120.849 120.400 0.041 0.000 2.349 683 D HA -0.020 4.616 4.640 -0.006 0.000 0.224 683 D C 0.325 176.547 176.300 -0.130 0.000 1.029 683 D CA 0.447 54.431 54.000 -0.027 0.000 0.879 683 D CB 0.411 41.205 40.800 -0.010 0.000 0.906 683 D HN 0.238 nan 8.370 nan 0.000 0.528 684 E N 0.175 120.234 120.200 -0.235 0.000 2.232 684 E HA 0.245 4.592 4.350 -0.006 0.000 0.265 684 E C -0.146 176.102 176.600 -0.588 0.000 1.001 684 E CA -0.690 55.395 56.400 -0.524 0.000 0.870 684 E CB 0.895 30.017 29.700 -0.964 0.000 1.175 684 E HN -0.138 nan 8.360 nan 0.000 0.407 685 Q N 1.135 120.602 119.800 -0.555 0.000 2.421 685 Q HA 0.185 4.521 4.340 -0.006 0.000 0.242 685 Q C -1.526 174.208 176.000 -0.443 0.000 1.024 685 Q CA -0.222 55.363 55.803 -0.363 0.000 0.891 685 Q CB 0.127 28.740 28.738 -0.208 0.000 1.222 685 Q HN 0.354 nan 8.270 nan 0.000 0.483 686 W N 3.190 124.456 121.300 -0.056 0.000 2.303 686 W HA 0.343 4.999 4.660 -0.007 0.000 0.318 686 W C 0.225 176.724 176.519 -0.035 0.000 1.362 686 W CA -0.190 57.134 57.345 -0.036 0.000 1.234 686 W CB 1.070 30.518 29.460 -0.020 0.000 1.248 686 W HN 0.359 nan 8.180 nan 0.000 0.546 687 T N 2.500 117.171 114.554 0.194 0.000 2.906 687 T HA 0.148 4.494 4.350 -0.006 0.000 0.295 687 T C 0.791 175.572 174.700 0.135 0.000 1.075 687 T CA -0.920 61.249 62.100 0.115 0.000 1.005 687 T CB 2.174 71.069 68.868 0.046 0.000 1.136 687 T HN 0.437 nan 8.240 nan 0.000 0.498 688 K N 0.372 120.825 120.400 0.089 0.000 2.305 688 K HA -0.005 4.311 4.320 -0.006 0.000 0.199 688 K C 0.322 176.963 176.600 0.068 0.000 1.047 688 K CA 0.991 57.321 56.287 0.073 0.000 0.976 688 K CB 0.225 32.748 32.500 0.039 0.000 0.765 688 K HN 0.700 nan 8.250 nan 0.000 0.474 689 D N -1.937 118.503 120.400 0.068 0.000 2.636 689 D HA -0.026 4.610 4.640 -0.006 0.000 0.236 689 D C 0.672 177.026 176.300 0.090 0.000 1.176 689 D CA -0.185 53.854 54.000 0.066 0.000 1.081 689 D CB -0.013 40.813 40.800 0.042 0.000 1.213 689 D HN -0.063 nan 8.370 nan 0.000 0.633 690 T N -3.829 110.773 114.554 0.081 0.000 3.122 690 T HA 0.097 4.443 4.350 -0.006 0.000 0.250 690 T C 1.346 176.088 174.700 0.070 0.000 1.067 690 T CA 0.630 62.790 62.100 0.099 0.000 0.966 690 T CB -1.001 67.924 68.868 0.094 0.000 1.002 690 T HN 0.487 nan 8.240 nan 0.000 0.542 691 T N -1.433 113.146 114.554 0.042 0.000 2.962 691 T HA 0.297 4.643 4.350 -0.006 0.000 0.270 691 T C 1.352 176.047 174.700 -0.009 0.000 1.088 691 T CA 0.668 62.778 62.100 0.017 0.000 1.127 691 T CB -0.275 68.598 68.868 0.008 0.000 0.883 691 T HN 0.539 nan 8.240 nan 0.000 0.493 692 G N 0.471 109.258 108.800 -0.021 0.000 3.356 692 G HA2 0.511 4.467 3.960 -0.006 0.000 0.178 692 G HA3 0.511 4.467 3.960 -0.006 0.000 0.178 692 G C -0.991 173.825 174.900 -0.140 0.000 1.130 692 G CA -0.541 44.499 45.100 -0.100 0.000 0.800 692 G HN 0.225 nan 8.290 nan 0.000 0.669 693 T N 1.914 116.271 114.554 -0.328 0.000 2.733 693 T HA 0.273 4.619 4.350 -0.006 0.000 0.294 693 T C 0.181 174.832 174.700 -0.081 0.000 0.956 693 T CA -0.389 61.424 62.100 -0.479 0.000 0.987 693 T CB 0.613 68.878 68.868 -1.005 0.000 0.920 693 T HN 0.405 nan 8.240 nan 0.000 0.470 694 N N 3.456 122.261 118.700 0.174 0.000 2.427 694 N HA -0.027 4.710 4.740 -0.006 0.000 0.269 694 N C 1.068 176.814 175.510 0.393 0.000 1.235 694 N CA -0.371 52.856 53.050 0.295 0.000 0.934 694 N CB 0.550 39.227 38.487 0.316 0.000 1.121 694 N HN 0.441 nan 8.380 nan 0.000 0.480 695 L N 6.935 128.411 121.223 0.422 0.000 2.042 695 L HA -0.127 4.210 4.340 -0.006 0.000 0.210 695 L C 1.861 178.809 176.870 0.130 0.000 1.076 695 L CA 1.724 56.752 54.840 0.312 0.000 0.749 695 L CB -1.017 41.132 42.059 0.149 0.000 0.893 695 L HN 0.661 nan 8.230 nan 0.000 0.432 696 F N -0.221 119.736 119.950 0.012 0.000 2.069 696 F HA -0.260 4.264 4.527 -0.006 0.000 0.298 696 F C 2.085 177.837 175.800 -0.080 0.000 1.113 696 F CA 2.054 60.004 58.000 -0.083 0.000 1.214 696 F CB -0.697 38.215 39.000 -0.146 0.000 0.978 696 F HN 0.064 nan 8.300 nan 0.000 0.474 697 L N 0.342 121.315 121.223 -0.415 0.000 1.989 697 L HA -0.229 4.107 4.340 -0.006 0.000 0.211 697 L C 2.624 179.395 176.870 -0.164 0.000 1.071 697 L CA 1.921 56.474 54.840 -0.478 0.000 0.749 697 L CB -1.109 40.918 42.059 -0.053 0.000 0.890 697 L HN 0.326 nan 8.230 nan 0.000 0.431 698 V N -3.061 116.921 119.914 0.113 0.000 2.515 698 V HA -0.104 4.012 4.120 -0.006 0.000 0.250 698 V C 2.538 178.769 176.094 0.229 0.000 1.058 698 V CA 1.377 63.805 62.300 0.213 0.000 1.064 698 V CB -1.166 30.896 31.823 0.399 0.000 0.675 698 V HN 0.328 nan 8.190 nan 0.000 0.461 699 A N 0.877 123.805 122.820 0.180 0.000 1.898 699 A HA 0.125 4.441 4.320 -0.006 0.000 0.216 699 A C 2.486 180.122 177.584 0.088 0.000 1.181 699 A CA 2.099 54.263 52.037 0.212 0.000 0.620 699 A CB -0.996 17.982 19.000 -0.037 0.000 0.819 699 A HN 0.874 nan 8.150 nan 0.000 0.442 700 A N -0.992 121.759 122.820 -0.114 0.000 1.933 700 A HA -0.193 4.123 4.320 -0.006 0.000 0.218 700 A C 2.003 179.760 177.584 0.288 0.000 1.175 700 A CA 2.006 54.029 52.037 -0.024 0.000 0.628 700 A CB -0.873 17.838 19.000 -0.483 0.000 0.814 700 A HN 0.808 nan 8.150 nan 0.000 0.444 701 H N -0.812 118.295 119.070 0.062 0.000 2.357 701 H HA -0.072 4.481 4.556 -0.006 0.000 0.301 701 H C 2.000 177.261 175.328 -0.110 0.000 1.082 701 H CA 1.483 57.546 56.048 0.025 0.000 1.342 701 H CB 0.155 29.913 29.762 -0.008 0.000 1.389 701 H HN 0.345 nan 8.280 nan 0.000 0.511 702 E N 0.589 120.895 120.200 0.176 0.000 2.077 702 E HA -0.139 4.207 4.350 -0.006 0.000 0.193 702 E C 2.320 178.957 176.600 0.061 0.000 0.989 702 E CA 0.680 57.140 56.400 0.099 0.000 0.800 702 E CB -0.099 29.588 29.700 -0.021 0.000 0.746 702 E HN 0.554 nan 8.360 nan 0.000 0.452 703 I N 0.625 121.242 120.570 0.078 0.000 2.315 703 I HA -0.118 4.049 4.170 -0.006 0.000 0.248 703 I C 2.373 178.336 176.117 -0.256 0.000 1.117 703 I CA 1.155 62.452 61.300 -0.004 0.000 1.404 703 I CB -1.752 36.276 38.000 0.046 0.000 1.071 703 I HN 0.072 nan 8.210 nan 0.000 0.419 704 G N 0.977 109.564 108.800 -0.355 0.000 2.624 704 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.221 704 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.221 704 G C 1.566 176.293 174.900 -0.289 0.000 1.169 704 G CA 1.230 45.938 45.100 -0.652 0.000 0.771 704 G HN 0.377 nan 8.290 nan 0.000 0.598 705 H N 0.577 119.594 119.070 -0.089 0.000 2.357 705 H HA 0.028 4.580 4.556 -0.006 0.000 0.301 705 H C 3.076 178.464 175.328 0.101 0.000 1.082 705 H CA 1.341 57.454 56.048 0.109 0.000 1.342 705 H CB -0.541 29.272 29.762 0.084 0.000 1.389 705 H HN 0.332 nan 8.280 nan 0.000 0.511 706 S N 0.465 116.267 115.700 0.170 0.000 2.419 706 S HA -0.048 4.418 4.470 -0.006 0.000 0.233 706 S C 2.138 176.929 174.600 0.319 0.000 1.016 706 S CA 0.637 58.958 58.200 0.201 0.000 0.974 706 S CB -0.091 63.241 63.200 0.220 0.000 0.786 706 S HN 0.289 nan 8.310 nan 0.000 0.492 707 L N 0.169 121.510 121.223 0.195 0.000 2.592 707 L HA 0.285 4.621 4.340 -0.006 0.000 0.227 707 L C 1.704 178.730 176.870 0.260 0.000 1.127 707 L CA 0.441 55.451 54.840 0.283 0.000 0.884 707 L CB -0.089 41.969 42.059 -0.003 0.000 1.065 707 L HN 0.511 nan 8.230 nan 0.000 0.457 708 G N -0.116 108.810 108.800 0.209 0.000 2.229 708 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.189 708 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.189 708 G C 0.093 175.215 174.900 0.371 0.000 1.000 708 G CA -0.631 44.645 45.100 0.293 0.000 0.663 708 G HN 0.101 nan 8.290 nan 0.000 0.493 709 L N 0.969 122.315 121.223 0.204 0.000 2.326 709 L HA 0.701 5.038 4.340 -0.006 0.000 0.278 709 L C 0.685 177.505 176.870 -0.084 0.000 1.092 709 L CA -0.836 54.019 54.840 0.025 0.000 0.810 709 L CB 0.900 42.897 42.059 -0.104 0.000 1.153 709 L HN 0.114 nan 8.230 nan 0.000 0.439 710 F N 1.251 120.935 119.950 -0.444 0.000 2.456 710 F HA 0.346 4.870 4.527 -0.004 0.000 0.364 710 F C 0.700 176.385 175.800 -0.191 0.000 1.092 710 F CA -0.573 57.046 58.000 -0.635 0.000 1.125 710 F CB 0.667 39.128 39.000 -0.898 0.000 1.543 710 F HN 0.335 nan 8.300 nan 0.000 0.504 711 H N 0.386 119.051 119.070 -0.674 0.000 2.975 711 H HA 0.169 4.721 4.556 -0.007 0.000 0.303 711 H C -0.080 175.264 175.328 0.026 0.000 1.023 711 H CA -0.168 55.713 56.048 -0.277 0.000 1.473 711 H CB 0.672 30.261 29.762 -0.289 0.000 1.498 711 H HN 0.327 nan 8.280 nan 0.000 0.549 712 S N 2.282 118.105 115.700 0.204 0.000 2.580 712 S HA 0.265 4.731 4.470 -0.006 0.000 0.274 712 S C 1.093 175.867 174.600 0.290 0.000 1.329 712 S CA -0.329 58.012 58.200 0.235 0.000 1.036 712 S CB 0.632 63.980 63.200 0.247 0.000 0.919 712 S HN 0.786 nan 8.310 nan 0.000 0.515 713 A N 3.946 126.904 122.820 0.230 0.000 2.275 713 A HA 0.234 4.551 4.320 -0.006 0.000 0.212 713 A C 0.759 178.471 177.584 0.213 0.000 1.201 713 A CA -0.147 52.038 52.037 0.247 0.000 0.843 713 A CB -0.339 18.743 19.000 0.136 0.000 0.873 713 A HN 0.719 nan 8.150 nan 0.000 0.492 714 N N 0.619 119.425 118.700 0.176 0.000 2.437 714 N HA 0.111 4.848 4.740 -0.006 0.000 0.243 714 N C 0.748 176.192 175.510 -0.110 0.000 1.041 714 N CA 0.257 53.327 53.050 0.034 0.000 0.940 714 N CB 0.640 39.166 38.487 0.065 0.000 1.133 714 N HN 0.112 nan 8.380 nan 0.000 0.506 715 T N 2.520 116.797 114.554 -0.461 0.000 2.795 715 T HA -0.202 4.145 4.350 -0.006 0.000 0.266 715 T C 0.559 175.060 174.700 -0.332 0.000 1.056 715 T CA 1.678 63.269 62.100 -0.848 0.000 1.141 715 T CB 0.107 68.604 68.868 -0.618 0.000 0.840 715 T HN 0.579 nan 8.240 nan 0.000 0.493 716 E N 0.132 120.264 120.200 -0.114 0.000 2.481 716 E HA 0.454 4.800 4.350 -0.006 0.000 0.198 716 E C 0.461 177.101 176.600 0.068 0.000 1.027 716 E CA -0.114 56.289 56.400 0.004 0.000 0.900 716 E CB 0.339 30.027 29.700 -0.020 0.000 0.993 716 E HN 0.447 nan 8.360 nan 0.000 0.482 717 A N 0.913 123.795 122.820 0.104 0.000 2.401 717 A HA 0.214 4.530 4.320 -0.006 0.000 0.259 717 A C 1.124 178.825 177.584 0.195 0.000 1.103 717 A CA -0.401 51.721 52.037 0.142 0.000 0.789 717 A CB 0.286 19.391 19.000 0.174 0.000 1.035 717 A HN 0.318 nan 8.150 nan 0.000 0.491 718 L N 2.646 123.967 121.223 0.163 0.000 2.129 718 L HA -0.169 4.168 4.340 -0.006 0.000 0.212 718 L C 1.702 178.738 176.870 0.277 0.000 1.087 718 L CA 2.010 56.977 54.840 0.213 0.000 0.757 718 L CB -0.330 41.848 42.059 0.197 0.000 0.896 718 L HN 0.687 nan 8.230 nan 0.000 0.434 719 M N -1.105 118.596 119.600 0.167 0.000 2.682 719 M HA 0.011 4.487 4.480 -0.006 0.000 0.235 719 M C -0.000 176.418 176.300 0.197 0.000 1.114 719 M CA -0.082 55.202 55.300 -0.026 0.000 1.053 719 M CB -1.581 30.971 32.600 -0.080 0.000 1.599 719 M HN 0.219 nan 8.290 nan 0.000 0.520 720 Y N 4.336 124.741 120.300 0.175 0.000 2.526 720 Y HA 0.151 4.697 4.550 -0.007 0.000 0.330 720 Y C -1.648 174.335 175.900 0.139 0.000 1.156 720 Y CA -2.299 55.878 58.100 0.129 0.000 1.419 720 Y CB 0.576 39.103 38.460 0.111 0.000 1.250 720 Y HN 0.047 nan 8.280 nan 0.000 0.540 721 P HA 0.124 nan 4.420 nan 0.000 0.220 721 P C -1.283 175.717 177.300 -0.500 0.000 1.778 721 P CA 0.263 62.977 63.100 -0.642 0.000 0.912 721 P CB -0.121 30.790 31.700 -1.315 0.000 1.861 722 L N 1.341 122.395 121.223 -0.282 0.000 2.470 722 L HA 0.444 4.781 4.340 -0.006 0.000 0.268 722 L C -1.198 175.699 176.870 0.045 0.000 0.964 722 L CA -1.472 53.331 54.840 -0.061 0.000 0.839 722 L CB 1.861 43.974 42.059 0.089 0.000 1.276 722 L HN -0.050 nan 8.230 nan 0.000 0.403 723 Y N 5.132 125.391 120.300 -0.068 0.000 2.304 723 Y HA 0.510 5.056 4.550 -0.006 0.000 0.328 723 Y C -0.030 175.872 175.900 0.003 0.000 1.123 723 Y CA 0.065 58.106 58.100 -0.098 0.000 1.218 723 Y CB 0.441 38.848 38.460 -0.088 0.000 1.207 723 Y HN 0.760 nan 8.280 nan 0.000 0.495 724 H N 0.010 118.767 119.070 -0.521 0.000 2.931 724 H HA 0.389 4.941 4.556 -0.006 0.000 0.331 724 H C -0.569 174.625 175.328 -0.224 0.000 1.273 724 H CA -1.077 54.835 56.048 -0.226 0.000 1.171 724 H CB 0.995 30.716 29.762 -0.069 0.000 1.898 724 H HN 0.467 nan 8.280 nan 0.000 0.562 725 S N 1.223 117.031 115.700 0.181 0.000 3.797 725 S HA 0.013 4.480 4.470 -0.006 0.000 0.187 725 S C 0.266 174.935 174.600 0.116 0.000 1.165 725 S CA -0.216 58.045 58.200 0.103 0.000 1.013 725 S CB -1.653 61.580 63.200 0.055 0.000 1.456 725 S HN 0.323 nan 8.310 nan 0.000 0.442 726 L N 1.658 122.957 121.223 0.127 0.000 2.325 726 L HA 0.478 4.814 4.340 -0.006 0.000 0.279 726 L C 1.070 177.981 176.870 0.069 0.000 1.054 726 L CA 0.197 55.110 54.840 0.121 0.000 0.804 726 L CB 1.134 43.245 42.059 0.087 0.000 1.200 726 L HN 0.318 nan 8.230 nan 0.000 0.436 727 T N -0.454 114.142 114.554 0.070 0.000 3.234 727 T HA 0.205 4.551 4.350 -0.006 0.000 0.235 727 T C 0.235 174.977 174.700 0.070 0.000 0.971 727 T CA 0.173 62.310 62.100 0.061 0.000 1.292 727 T CB -0.635 68.260 68.868 0.045 0.000 0.994 727 T HN 0.563 nan 8.240 nan 0.000 0.412 728 D N 1.847 122.288 120.400 0.070 0.000 2.426 728 D HA 0.211 4.848 4.640 -0.006 0.000 0.271 728 D C 0.793 177.166 176.300 0.121 0.000 1.376 728 D CA -0.064 53.982 54.000 0.076 0.000 1.149 728 D CB 0.528 41.364 40.800 0.059 0.000 1.118 728 D HN 0.123 nan 8.370 nan 0.000 0.529 729 L N 2.552 123.845 121.223 0.116 0.000 2.240 729 L HA -0.097 4.240 4.340 -0.006 0.000 0.211 729 L C 2.384 179.340 176.870 0.143 0.000 1.106 729 L CA 1.287 56.222 54.840 0.157 0.000 0.793 729 L CB -0.487 41.618 42.059 0.077 0.000 0.927 729 L HN 0.494 nan 8.230 nan 0.000 0.446 730 T N -2.962 111.640 114.554 0.079 0.000 2.720 730 T HA -0.258 4.088 4.350 -0.006 0.000 0.268 730 T C 1.989 176.733 174.700 0.074 0.000 1.037 730 T CA 1.328 63.459 62.100 0.051 0.000 1.144 730 T CB -0.542 68.342 68.868 0.027 0.000 0.864 730 T HN 0.343 nan 8.240 nan 0.000 0.444 731 R N 0.050 120.598 120.500 0.081 0.000 2.316 731 R HA 0.207 4.544 4.340 -0.006 0.000 0.202 731 R C 0.283 176.607 176.300 0.040 0.000 1.029 731 R CA -0.227 55.903 56.100 0.049 0.000 1.018 731 R CB -0.649 29.669 30.300 0.030 0.000 0.888 731 R HN 0.411 nan 8.270 nan 0.000 0.471 732 F N 2.729 122.695 119.950 0.027 0.000 2.460 732 F HA -0.188 4.335 4.527 -0.006 0.000 0.413 732 F C 0.179 175.996 175.800 0.029 0.000 0.967 732 F CA 0.990 59.023 58.000 0.057 0.000 1.122 732 F CB 0.195 39.271 39.000 0.126 0.000 0.927 732 F HN -0.074 nan 8.300 nan 0.000 0.527 733 R N 6.510 126.347 120.500 -1.104 0.000 2.566 733 R HA 0.351 4.687 4.340 -0.006 0.000 0.271 733 R C -1.264 174.594 176.300 -0.737 0.000 1.071 733 R CA -1.261 54.419 56.100 -0.700 0.000 0.915 733 R CB 1.497 31.610 30.300 -0.312 0.000 1.228 733 R HN 0.537 nan 8.270 nan 0.000 0.449 734 L N 2.450 123.372 121.223 -0.501 0.000 2.490 734 L HA 0.041 4.377 4.340 -0.006 0.000 0.274 734 L C 1.125 177.871 176.870 -0.207 0.000 1.201 734 L CA 0.282 54.921 54.840 -0.335 0.000 0.869 734 L CB 0.587 42.477 42.059 -0.282 0.000 1.123 734 L HN 0.779 nan 8.230 nan 0.000 0.484 735 S N 1.817 117.442 115.700 -0.126 0.000 2.600 735 S HA 0.017 4.483 4.470 -0.006 0.000 0.265 735 S C 0.645 175.236 174.600 -0.016 0.000 1.325 735 S CA -0.549 57.615 58.200 -0.060 0.000 1.002 735 S CB 1.418 64.611 63.200 -0.011 0.000 0.921 735 S HN 0.631 nan 8.310 nan 0.000 0.554 736 Q N 0.661 120.463 119.800 0.004 0.000 2.124 736 Q HA -0.114 4.223 4.340 -0.006 0.000 0.202 736 Q C 1.551 177.594 176.000 0.073 0.000 0.977 736 Q CA 2.274 58.095 55.803 0.030 0.000 0.850 736 Q CB -0.807 27.949 28.738 0.031 0.000 0.901 736 Q HN 0.970 nan 8.270 nan 0.000 0.429 737 D N -0.594 119.866 120.400 0.099 0.000 2.144 737 D HA -0.162 4.475 4.640 -0.006 0.000 0.199 737 D C 1.078 177.485 176.300 0.178 0.000 0.984 737 D CA 1.460 55.568 54.000 0.181 0.000 0.834 737 D CB -0.013 40.896 40.800 0.181 0.000 0.955 737 D HN 0.274 nan 8.370 nan 0.000 0.465 738 D N -0.227 120.255 120.400 0.137 0.000 2.117 738 D HA -0.095 4.541 4.640 -0.006 0.000 0.198 738 D C 2.308 178.705 176.300 0.161 0.000 0.982 738 D CA 0.601 54.711 54.000 0.183 0.000 0.828 738 D CB -0.120 40.784 40.800 0.174 0.000 0.967 738 D HN 0.379 nan 8.370 nan 0.000 0.464 739 I N 1.343 121.968 120.570 0.091 0.000 2.163 739 I HA -0.294 3.872 4.170 -0.006 0.000 0.243 739 I C 1.848 177.969 176.117 0.007 0.000 1.085 739 I CA 1.215 62.559 61.300 0.073 0.000 1.347 739 I CB -0.343 37.679 38.000 0.037 0.000 1.044 739 I HN -0.022 nan 8.210 nan 0.000 0.408 740 N N 0.509 119.191 118.700 -0.030 0.000 2.188 740 N HA -0.109 4.627 4.740 -0.006 0.000 0.184 740 N C 2.000 177.140 175.510 -0.617 0.000 1.018 740 N CA 1.011 53.986 53.050 -0.124 0.000 0.858 740 N CB -0.339 38.197 38.487 0.082 0.000 0.989 740 N HN 0.402 nan 8.380 nan 0.000 0.426 741 G N 1.630 109.869 108.800 -0.934 0.000 2.545 741 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.217 741 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.217 741 G C 1.459 176.039 174.900 -0.533 0.000 1.218 741 G CA 0.697 45.008 45.100 -1.314 0.000 0.787 741 G HN 0.206 nan 8.290 nan 0.000 0.571 742 I N 0.600 121.084 120.570 -0.143 0.000 2.493 742 I HA -0.070 4.096 4.170 -0.006 0.000 0.254 742 I C 2.767 178.929 176.117 0.076 0.000 1.160 742 I CA 1.216 62.546 61.300 0.049 0.000 1.445 742 I CB -0.078 38.077 38.000 0.258 0.000 1.086 742 I HN 0.266 nan 8.210 nan 0.000 0.433 743 Q N -0.879 118.921 119.800 -0.001 0.000 2.331 743 Q HA -0.087 4.250 4.340 -0.006 0.000 0.203 743 Q C 2.307 178.280 176.000 -0.045 0.000 0.944 743 Q CA 1.176 56.994 55.803 0.025 0.000 0.892 743 Q CB -0.061 28.696 28.738 0.032 0.000 0.983 743 Q HN 0.648 nan 8.270 nan 0.000 0.482 744 S N 0.360 115.966 115.700 -0.157 0.000 2.383 744 S HA -0.101 4.365 4.470 -0.006 0.000 0.227 744 S C 1.861 176.390 174.600 -0.120 0.000 1.026 744 S CA 0.697 58.824 58.200 -0.121 0.000 0.981 744 S CB -0.230 62.861 63.200 -0.181 0.000 0.818 744 S HN 0.288 nan 8.310 nan 0.000 0.472 745 L N -1.257 119.850 121.223 -0.192 0.000 2.049 745 L HA 0.116 4.452 4.340 -0.006 0.000 0.203 745 L C 2.018 178.596 176.870 -0.487 0.000 1.074 745 L CA 1.271 55.888 54.840 -0.372 0.000 0.749 745 L CB -0.327 41.409 42.059 -0.538 0.000 0.907 745 L HN 0.333 nan 8.230 nan 0.000 0.439 746 Y N -0.548 119.757 120.300 0.009 0.000 2.444 746 Y HA 0.386 4.933 4.550 -0.004 0.000 0.249 746 Y C 1.328 177.243 175.900 0.025 0.000 1.134 746 Y CA 0.153 58.269 58.100 0.027 0.000 1.261 746 Y CB -0.000 38.484 38.460 0.040 0.000 1.143 746 Y HN 0.208 nan 8.280 nan 0.000 0.523 747 G N 1.493 110.360 108.800 0.112 0.000 2.877 747 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.279 747 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.279 747 G C -2.839 172.129 174.900 0.112 0.000 1.431 747 G CA -0.796 44.358 45.100 0.091 0.000 0.883 747 G HN 0.067 nan 8.290 nan 0.000 0.547 748 P HA 0.445 nan 4.420 nan 0.000 0.281 748 P C -2.685 174.658 177.300 0.072 0.000 1.281 748 P CA -1.563 61.584 63.100 0.077 0.000 0.811 748 P CB 0.317 32.051 31.700 0.057 0.000 1.154 749 P HA 0.088 nan 4.420 nan 0.000 0.266 749 P C -1.809 175.517 177.300 0.044 0.000 1.195 749 P CA -0.804 62.328 63.100 0.054 0.000 0.768 749 P CB -0.847 30.883 31.700 0.051 0.000 0.838 750 P HA -0.148 nan 4.420 nan 0.000 0.220 750 P C 0.322 177.639 177.300 0.027 0.000 1.148 750 P CA 1.522 64.642 63.100 0.032 0.000 0.803 750 P CB -0.135 31.582 31.700 0.028 0.000 0.782 751 D N -2.147 118.270 120.400 0.027 0.000 2.368 751 D HA 0.136 4.773 4.640 -0.006 0.000 0.218 751 D C 0.191 176.505 176.300 0.024 0.000 1.112 751 D CA -0.255 53.759 54.000 0.023 0.000 0.834 751 D CB -0.238 40.575 40.800 0.021 0.000 0.953 751 D HN -0.009 nan 8.370 nan 0.000 0.505 752 S N 0.069 115.786 115.700 0.028 0.000 2.566 752 S HA 0.690 5.156 4.470 -0.006 0.000 0.298 752 S C -2.669 171.948 174.600 0.027 0.000 1.083 752 S CA -1.267 56.949 58.200 0.027 0.000 0.978 752 S CB 1.267 64.487 63.200 0.032 0.000 1.073 752 S HN -0.196 nan 8.310 nan 0.000 0.491 753 P HA 0.335 nan 4.420 nan 0.000 0.277 753 P C -1.058 176.257 177.300 0.026 0.000 1.271 753 P 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