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 2vso_1_E DATA FIRST_RESID 577 DATA SEQUENCE NRWVPKXXXX XXXXXXXXXX XTELLDKDEV ERKMKSLLNK LTLEMFDAIS DATA SEQUENCE SEILAIANIS VWETNGETLK AVIEQIFLKA CDEPHWSSMY AQLCGKVVKE DATA SEQUENCE LNPDITDETX XXKTGPKLVL HYLVARCHAE FDKGWTDKLP XXXXXXXXXX DATA SEQUENCE XXMSEEYYAA ASAKRRGLGL VRFIGFLYRL NLLTGKMMFE CFRRLMKDLT DATA SEQUENCE DSPSEETLES VVELLNTVGE QFETDSXXXX XXXXEGSQLL DSLFGILDNI DATA SEQUENCE IQTAKISSRI KFKLIDIKEL RHDKNWN 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 577 N HA 0.000 nan 4.740 nan 0.000 0.220 577 N C 0.000 175.543 175.510 0.055 0.000 1.280 577 N CA 0.000 53.071 53.050 0.036 0.000 0.885 577 N CB 0.000 38.509 38.487 0.036 0.000 1.341 578 R N 0.488 121.022 120.500 0.057 0.000 2.599 578 R HA 0.376 4.717 4.340 0.002 0.000 0.295 578 R C -0.429 175.943 176.300 0.120 0.000 0.963 578 R CA -0.631 55.524 56.100 0.092 0.000 0.883 578 R CB 1.024 31.363 30.300 0.065 0.000 1.171 578 R HN 0.453 nan 8.270 nan 0.000 0.450 579 W N 3.570 124.871 121.300 0.002 0.000 2.223 579 W HA 0.251 4.913 4.660 0.003 0.000 0.334 579 W C -0.694 175.826 176.519 0.001 0.000 1.334 579 W CA 0.264 57.610 57.345 0.002 0.000 1.246 579 W CB 0.636 30.097 29.460 0.002 0.000 1.184 579 W HN 0.192 nan 8.180 nan 0.000 0.563 580 V N 9.546 128.943 119.914 -0.862 0.000 2.531 580 V HA 0.222 4.343 4.120 0.002 0.000 0.301 580 V C -1.235 174.150 176.094 -1.181 0.000 1.034 580 V CA -1.454 60.376 62.300 -0.783 0.000 0.865 580 V CB 1.485 33.082 31.823 -0.376 0.000 0.995 580 V HN 0.618 nan 8.190 nan 0.000 0.424 581 P HA 0.206 nan 4.420 nan 0.000 0.201 581 P C 0.100 177.182 177.300 -0.364 0.000 0.995 581 P CA 1.317 64.006 63.100 -0.684 0.000 0.866 581 P CB 0.164 31.681 31.700 -0.306 0.000 0.652 599 E N 0.883 121.000 120.200 -0.138 0.000 2.422 599 E HA 0.592 4.944 4.350 0.002 0.000 0.289 599 E C -2.043 174.514 176.600 -0.070 0.000 0.985 599 E CA -0.969 55.380 56.400 -0.085 0.000 0.812 599 E CB 2.005 31.688 29.700 -0.028 0.000 1.226 599 E HN 0.464 nan 8.360 nan 0.000 0.419 600 L N 4.989 126.175 121.223 -0.061 0.000 2.354 600 L HA 0.742 5.084 4.340 0.002 0.000 0.264 600 L C -1.931 174.937 176.870 -0.004 0.000 1.008 600 L CA -0.808 54.015 54.840 -0.029 0.000 0.819 600 L CB 1.373 43.399 42.059 -0.055 0.000 1.339 600 L HN 0.631 nan 8.230 nan 0.000 0.420 601 L N 2.919 124.152 121.223 0.018 0.000 2.438 601 L HA 0.409 4.751 4.340 0.002 0.000 0.270 601 L C -1.122 175.762 176.870 0.024 0.000 0.972 601 L CA -0.929 53.922 54.840 0.019 0.000 0.831 601 L CB 1.992 44.066 42.059 0.026 0.000 1.273 601 L HN 0.671 nan 8.230 nan 0.000 0.405 602 D N 1.638 122.048 120.400 0.017 0.000 2.360 602 D HA 0.103 4.745 4.640 0.002 0.000 0.242 602 D C 0.831 177.144 176.300 0.023 0.000 1.184 602 D CA -0.479 53.532 54.000 0.019 0.000 0.930 602 D CB 0.980 41.787 40.800 0.012 0.000 1.161 602 D HN 0.356 nan 8.370 nan 0.000 0.447 603 K N 0.031 120.445 120.400 0.024 0.000 2.030 603 K HA -0.333 3.989 4.320 0.002 0.000 0.222 603 K C 1.491 178.106 176.600 0.025 0.000 1.056 603 K CA 2.455 58.757 56.287 0.025 0.000 0.957 603 K CB -0.362 32.151 32.500 0.022 0.000 0.727 603 K HN 0.576 nan 8.250 nan 0.000 0.452 604 D N 0.361 120.774 120.400 0.022 0.000 2.106 604 D HA -0.172 4.470 4.640 0.002 0.000 0.191 604 D C 1.662 177.977 176.300 0.025 0.000 0.997 604 D CA 1.609 55.624 54.000 0.024 0.000 0.834 604 D CB 0.037 40.850 40.800 0.021 0.000 0.956 604 D HN 0.245 nan 8.370 nan 0.000 0.448 605 E N -0.772 119.441 120.200 0.021 0.000 2.209 605 E HA -0.128 4.224 4.350 0.002 0.000 0.196 605 E C 1.980 178.595 176.600 0.024 0.000 0.993 605 E CA 0.477 56.890 56.400 0.021 0.000 0.819 605 E CB 0.187 29.896 29.700 0.015 0.000 0.745 605 E HN 0.203 nan 8.360 nan 0.000 0.477 606 V N 0.581 120.512 119.914 0.027 0.000 3.052 606 V HA -0.101 4.020 4.120 0.002 0.000 0.254 606 V C 1.695 177.806 176.094 0.029 0.000 1.100 606 V CA 1.123 63.441 62.300 0.030 0.000 1.112 606 V CB -0.004 31.841 31.823 0.036 0.000 0.738 606 V HN 0.173 nan 8.190 nan 0.000 0.469 607 E N -0.304 119.913 120.200 0.028 0.000 2.230 607 E HA -0.046 4.305 4.350 0.002 0.000 0.192 607 E C 2.368 178.984 176.600 0.028 0.000 0.987 607 E CA 0.399 56.815 56.400 0.026 0.000 0.841 607 E CB 0.122 29.838 29.700 0.026 0.000 0.783 607 E HN 0.522 nan 8.360 nan 0.000 0.481 608 R N 0.710 121.230 120.500 0.033 0.000 2.062 608 R HA 0.006 4.348 4.340 0.002 0.000 0.226 608 R C 2.151 178.470 176.300 0.031 0.000 1.125 608 R CA 0.896 57.019 56.100 0.039 0.000 0.966 608 R CB -0.060 30.269 30.300 0.048 0.000 0.861 608 R HN -0.082 nan 8.270 nan 0.000 0.433 609 K N -0.020 120.396 120.400 0.026 0.000 2.147 609 K HA -0.051 4.270 4.320 0.002 0.000 0.205 609 K C 2.061 178.669 176.600 0.014 0.000 1.049 609 K CA 1.148 57.447 56.287 0.019 0.000 0.936 609 K CB 0.074 32.584 32.500 0.017 0.000 0.722 609 K HN 0.062 nan 8.250 nan 0.000 0.446 610 M N 0.673 120.283 119.600 0.016 0.000 2.236 610 M HA -0.088 4.393 4.480 0.002 0.000 0.266 610 M C 1.783 178.087 176.300 0.006 0.000 1.070 610 M CA 1.517 56.824 55.300 0.012 0.000 1.137 610 M CB -0.445 32.165 32.600 0.017 0.000 1.378 610 M HN 0.029 nan 8.290 nan 0.000 0.426 611 K N -0.495 119.911 120.400 0.010 0.000 2.032 611 K HA -0.156 4.165 4.320 0.002 0.000 0.209 611 K C 2.313 178.917 176.600 0.005 0.000 1.048 611 K CA 1.797 58.088 56.287 0.006 0.000 0.927 611 K CB -0.254 32.254 32.500 0.013 0.000 0.712 611 K HN 0.166 nan 8.250 nan 0.000 0.441 612 S N 0.846 116.552 115.700 0.009 0.000 2.368 612 S HA -0.069 4.403 4.470 0.002 0.000 0.225 612 S C 1.873 176.468 174.600 -0.008 0.000 1.030 612 S CA 0.998 59.201 58.200 0.004 0.000 0.999 612 S CB -0.115 63.093 63.200 0.012 0.000 0.844 612 S HN 0.193 nan 8.310 nan 0.000 0.459 613 L N 0.720 121.938 121.223 -0.009 0.000 2.156 613 L HA 0.051 4.392 4.340 0.002 0.000 0.208 613 L C 2.190 179.049 176.870 -0.019 0.000 1.095 613 L CA 0.703 55.529 54.840 -0.022 0.000 0.770 613 L CB -0.295 41.750 42.059 -0.023 0.000 0.914 613 L HN 0.322 nan 8.230 nan 0.000 0.439 614 L N -0.563 120.663 121.223 0.005 0.000 2.240 614 L HA -0.086 4.256 4.340 0.002 0.000 0.211 614 L C 2.017 178.911 176.870 0.041 0.000 1.106 614 L CA 0.505 55.376 54.840 0.051 0.000 0.793 614 L CB -0.397 41.676 42.059 0.023 0.000 0.927 614 L HN 0.328 nan 8.230 nan 0.000 0.446 615 N N 0.450 119.150 118.700 -0.001 0.000 2.396 615 N HA -0.113 4.628 4.740 0.002 0.000 0.180 615 N C 1.440 176.902 175.510 -0.081 0.000 1.028 615 N CA 0.994 54.029 53.050 -0.024 0.000 0.893 615 N CB 0.079 38.558 38.487 -0.013 0.000 0.967 615 N HN 0.364 nan 8.380 nan 0.000 0.440 616 K N 0.021 120.374 120.400 -0.078 0.000 2.393 616 K HA 0.099 4.421 4.320 0.002 0.000 0.193 616 K C 0.113 176.624 176.600 -0.148 0.000 1.026 616 K CA -0.317 55.910 56.287 -0.100 0.000 1.064 616 K CB 0.350 32.809 32.500 -0.068 0.000 0.833 616 K HN -0.021 nan 8.250 nan 0.000 0.521 617 L N 2.898 124.018 121.223 -0.171 0.000 2.565 617 L HA -0.003 4.339 4.340 0.002 0.000 0.275 617 L C 0.083 176.745 176.870 -0.348 0.000 1.137 617 L CA 0.857 55.566 54.840 -0.217 0.000 0.915 617 L CB -0.160 41.793 42.059 -0.176 0.000 1.232 617 L HN 0.140 nan 8.230 nan 0.000 0.473 618 T N 1.167 115.587 114.554 -0.223 0.000 2.888 618 T HA 0.334 4.685 4.350 0.002 0.000 0.288 618 T C 0.695 175.362 174.700 -0.055 0.000 1.063 618 T CA -0.731 61.232 62.100 -0.229 0.000 1.010 618 T CB 0.871 69.637 68.868 -0.170 0.000 1.214 618 T HN 0.369 nan 8.240 nan 0.000 0.533 619 L N 0.783 121.973 121.223 -0.056 0.000 2.017 619 L HA 0.097 4.438 4.340 0.002 0.000 0.208 619 L C 2.616 179.498 176.870 0.021 0.000 1.073 619 L CA 2.232 57.058 54.840 -0.024 0.000 0.745 619 L CB -1.157 40.872 42.059 -0.049 0.000 0.894 619 L HN 0.990 nan 8.230 nan 0.000 0.432 620 E N -0.929 119.274 120.200 0.004 0.000 2.023 620 E HA -0.244 4.107 4.350 0.002 0.000 0.196 620 E C 1.441 178.060 176.600 0.032 0.000 1.003 620 E CA 1.460 57.867 56.400 0.012 0.000 0.809 620 E CB -0.070 29.630 29.700 -0.000 0.000 0.755 620 E HN 0.337 nan 8.360 nan 0.000 0.449 621 M N 0.645 120.256 119.600 0.018 0.000 2.608 621 M HA 0.071 4.552 4.480 0.002 0.000 0.224 621 M C 0.954 177.267 176.300 0.021 0.000 1.204 621 M CA 0.137 55.441 55.300 0.006 0.000 0.984 621 M CB -0.729 31.851 32.600 -0.033 0.000 1.691 621 M HN 0.172 nan 8.290 nan 0.000 0.469 622 F N 1.906 121.813 119.950 -0.072 0.000 2.060 622 F HA -0.187 4.342 4.527 0.002 0.000 0.295 622 F C 1.838 177.611 175.800 -0.046 0.000 1.120 622 F CA 1.909 59.865 58.000 -0.073 0.000 1.205 622 F CB 0.113 39.065 39.000 -0.080 0.000 0.986 622 F HN 0.221 nan 8.300 nan 0.000 0.470 623 D N 0.593 121.115 120.400 0.202 0.000 2.123 623 D HA -0.192 4.449 4.640 0.002 0.000 0.196 623 D C 2.340 178.614 176.300 -0.043 0.000 0.992 623 D CA 1.488 55.543 54.000 0.092 0.000 0.833 623 D CB -0.651 40.227 40.800 0.129 0.000 0.954 623 D HN 0.407 nan 8.370 nan 0.000 0.455 624 A N 0.720 123.520 122.820 -0.033 0.000 1.908 624 A HA -0.141 4.181 4.320 0.002 0.000 0.218 624 A C 2.318 179.846 177.584 -0.094 0.000 1.181 624 A CA 1.025 53.033 52.037 -0.049 0.000 0.627 624 A CB -0.526 18.456 19.000 -0.030 0.000 0.818 624 A HN 0.207 nan 8.150 nan 0.000 0.445 625 I N -0.116 120.362 120.570 -0.153 0.000 3.035 625 I HA -0.104 4.068 4.170 0.002 0.000 0.271 625 I C 2.449 178.416 176.117 -0.251 0.000 1.190 625 I CA 1.007 62.201 61.300 -0.176 0.000 1.472 625 I CB 0.096 38.001 38.000 -0.159 0.000 1.116 625 I HN 0.464 nan 8.210 nan 0.000 0.443 626 S N -0.287 115.154 115.700 -0.433 0.000 2.481 626 S HA -0.115 4.357 4.470 0.002 0.000 0.231 626 S C 2.050 176.530 174.600 -0.201 0.000 0.996 626 S CA 0.919 58.862 58.200 -0.429 0.000 0.942 626 S CB -0.367 62.338 63.200 -0.824 0.000 0.768 626 S HN 0.489 nan 8.310 nan 0.000 0.520 627 S N 1.852 117.463 115.700 -0.148 0.000 2.395 627 S HA 0.007 4.479 4.470 0.002 0.000 0.225 627 S C 1.750 176.318 174.600 -0.053 0.000 1.027 627 S CA 0.518 58.675 58.200 -0.072 0.000 0.965 627 S CB -0.499 62.673 63.200 -0.047 0.000 0.812 627 S HN 0.634 nan 8.310 nan 0.000 0.482 628 E N 0.977 121.139 120.200 -0.063 0.000 2.107 628 E HA 0.046 4.398 4.350 0.002 0.000 0.191 628 E C 1.995 178.576 176.600 -0.031 0.000 0.982 628 E CA 1.060 57.437 56.400 -0.039 0.000 0.809 628 E CB -0.292 29.384 29.700 -0.039 0.000 0.756 628 E HN 0.585 nan 8.360 nan 0.000 0.459 629 I N 1.125 121.666 120.570 -0.049 0.000 2.614 629 I HA -0.216 3.956 4.170 0.002 0.000 0.258 629 I C 2.360 178.472 176.117 -0.009 0.000 1.189 629 I CA 0.444 61.728 61.300 -0.027 0.000 1.462 629 I CB -0.009 37.968 38.000 -0.038 0.000 1.092 629 I HN 0.097 nan 8.210 nan 0.000 0.442 630 L N 0.667 121.879 121.223 -0.019 0.000 2.341 630 L HA 0.118 4.459 4.340 0.002 0.000 0.214 630 L C 2.367 179.241 176.870 0.007 0.000 1.115 630 L CA 1.436 56.273 54.840 -0.004 0.000 0.820 630 L CB -0.451 41.602 42.059 -0.011 0.000 0.944 630 L HN 0.090 nan 8.230 nan 0.000 0.452 631 A N -0.334 122.491 122.820 0.008 0.000 2.014 631 A HA -0.019 4.302 4.320 0.002 0.000 0.218 631 A C 2.197 179.804 177.584 0.038 0.000 1.163 631 A CA 1.521 53.573 52.037 0.024 0.000 0.652 631 A CB -0.630 18.383 19.000 0.022 0.000 0.808 631 A HN 0.476 nan 8.150 nan 0.000 0.449 632 I N -0.508 120.081 120.570 0.031 0.000 2.286 632 I HA -0.191 3.981 4.170 0.002 0.000 0.245 632 I C 2.934 179.081 176.117 0.049 0.000 1.104 632 I CA 0.922 62.247 61.300 0.041 0.000 1.397 632 I CB -0.342 37.677 38.000 0.032 0.000 1.072 632 I HN 0.355 nan 8.210 nan 0.000 0.417 633 A N 0.984 123.827 122.820 0.039 0.000 1.902 633 A HA -0.212 4.109 4.320 0.002 0.000 0.217 633 A C 1.969 179.571 177.584 0.031 0.000 1.181 633 A CA 1.795 53.856 52.037 0.040 0.000 0.623 633 A CB -0.645 18.373 19.000 0.030 0.000 0.818 633 A HN 0.370 nan 8.150 nan 0.000 0.443 634 N N 0.006 118.721 118.700 0.025 0.000 2.443 634 N HA -0.039 4.702 4.740 0.002 0.000 0.184 634 N C 1.350 176.883 175.510 0.039 0.000 1.037 634 N CA 0.644 53.701 53.050 0.012 0.000 0.896 634 N CB -0.519 37.974 38.487 0.009 0.000 0.959 634 N HN 0.576 nan 8.380 nan 0.000 0.442 635 I N 0.079 120.706 120.570 0.095 0.000 2.479 635 I HA -0.276 3.896 4.170 0.002 0.000 0.258 635 I C 1.526 177.745 176.117 0.170 0.000 1.165 635 I CA 0.834 62.245 61.300 0.185 0.000 1.422 635 I CB -0.126 37.967 38.000 0.156 0.000 1.087 635 I HN 0.036 nan 8.210 nan 0.000 0.441 636 S N -0.051 115.692 115.700 0.070 0.000 2.595 636 S HA -0.086 4.385 4.470 0.002 0.000 0.235 636 S C 2.011 176.587 174.600 -0.040 0.000 0.974 636 S CA 0.888 59.114 58.200 0.043 0.000 0.942 636 S CB -0.258 62.962 63.200 0.032 0.000 0.766 636 S HN 0.541 nan 8.310 nan 0.000 0.536 637 V N -1.166 118.644 119.914 -0.174 0.000 2.490 637 V HA -0.040 4.081 4.120 0.002 0.000 0.250 637 V C 1.100 176.944 176.094 -0.417 0.000 1.061 637 V CA 1.140 63.202 62.300 -0.396 0.000 1.064 637 V CB -0.780 30.621 31.823 -0.703 0.000 0.670 637 V HN 0.700 nan 8.190 nan 0.000 0.461 638 W N 1.086 122.392 121.300 0.011 0.000 3.391 638 W HA 0.524 5.185 4.660 0.002 0.000 0.372 638 W C 0.731 177.259 176.519 0.015 0.000 1.171 638 W CA -0.588 56.764 57.345 0.011 0.000 1.862 638 W CB -0.100 29.366 29.460 0.010 0.000 1.048 638 W HN 0.328 nan 8.180 nan 0.000 0.726 639 E N -1.288 118.998 120.200 0.143 0.000 2.450 639 E HA 0.393 4.744 4.350 0.002 0.000 0.272 639 E C 0.193 176.833 176.600 0.067 0.000 0.967 639 E CA -0.559 55.908 56.400 0.111 0.000 0.818 639 E CB 2.055 31.819 29.700 0.105 0.000 1.401 639 E HN -0.315 nan 8.360 nan 0.000 0.450 640 T N -0.380 114.213 114.554 0.065 0.000 2.964 640 T HA 0.113 4.464 4.350 0.002 0.000 0.249 640 T C 0.467 175.200 174.700 0.054 0.000 1.000 640 T CA -0.002 62.128 62.100 0.050 0.000 0.992 640 T CB 0.173 69.069 68.868 0.047 0.000 1.087 640 T HN 0.218 nan 8.240 nan 0.000 0.489 641 N N 0.970 119.710 118.700 0.067 0.000 2.351 641 N HA 0.259 5.000 4.740 0.002 0.000 0.254 641 N C 1.006 176.587 175.510 0.118 0.000 1.241 641 N CA 0.227 53.324 53.050 0.079 0.000 0.883 641 N CB 0.937 39.459 38.487 0.058 0.000 1.202 641 N HN 0.417 nan 8.380 nan 0.000 0.512 642 G N 2.324 111.202 108.800 0.131 0.000 2.361 642 G HA2 -0.353 3.608 3.960 0.002 0.000 0.294 642 G HA3 -0.353 3.608 3.960 0.002 0.000 0.294 642 G C 1.159 176.175 174.900 0.194 0.000 1.004 642 G CA 1.041 46.252 45.100 0.184 0.000 0.870 642 G HN 0.565 nan 8.290 nan 0.000 0.510 643 E N -1.043 119.231 120.200 0.123 0.000 2.153 643 E HA -0.136 4.215 4.350 0.002 0.000 0.194 643 E C 1.969 178.627 176.600 0.097 0.000 0.988 643 E CA 1.613 58.069 56.400 0.094 0.000 0.811 643 E CB -0.640 29.100 29.700 0.065 0.000 0.746 643 E HN 0.418 nan 8.360 nan 0.000 0.466 644 T N 1.478 116.094 114.554 0.104 0.000 2.937 644 T HA -0.015 4.337 4.350 0.002 0.000 0.260 644 T C 1.776 176.540 174.700 0.107 0.000 1.051 644 T CA 0.730 62.885 62.100 0.092 0.000 1.141 644 T CB -0.152 68.769 68.868 0.087 0.000 0.879 644 T HN 0.082 nan 8.240 nan 0.000 0.459 645 L N 1.467 122.771 121.223 0.134 0.000 2.056 645 L HA 0.083 4.424 4.340 0.002 0.000 0.207 645 L C 2.090 179.115 176.870 0.259 0.000 1.078 645 L CA 1.823 56.757 54.840 0.156 0.000 0.749 645 L CB -0.481 41.637 42.059 0.097 0.000 0.901 645 L HN 0.028 nan 8.230 nan 0.000 0.433 646 K N -0.290 120.307 120.400 0.329 0.000 2.103 646 K HA -0.134 4.188 4.320 0.002 0.000 0.207 646 K C 2.051 178.707 176.600 0.095 0.000 1.048 646 K CA 1.388 57.787 56.287 0.187 0.000 0.930 646 K CB -0.367 32.134 32.500 0.002 0.000 0.716 646 K HN 0.531 nan 8.250 nan 0.000 0.444 647 A N 0.666 123.541 122.820 0.091 0.000 1.929 647 A HA -0.062 4.259 4.320 0.002 0.000 0.216 647 A C 2.315 179.939 177.584 0.067 0.000 1.176 647 A CA 0.948 53.020 52.037 0.058 0.000 0.628 647 A CB -0.375 18.657 19.000 0.053 0.000 0.816 647 A HN 0.055 nan 8.150 nan 0.000 0.444 648 V N 0.593 120.560 119.914 0.088 0.000 2.307 648 V HA -0.224 3.897 4.120 0.002 0.000 0.245 648 V C 2.421 178.586 176.094 0.119 0.000 1.045 648 V CA 1.753 64.106 62.300 0.089 0.000 1.024 648 V CB -0.623 31.253 31.823 0.088 0.000 0.651 648 V HN 0.496 nan 8.190 nan 0.000 0.449 649 I N 0.221 120.885 120.570 0.157 0.000 2.208 649 I HA -0.252 3.919 4.170 0.002 0.000 0.245 649 I C 2.518 178.747 176.117 0.185 0.000 1.097 649 I CA 1.671 63.097 61.300 0.210 0.000 1.363 649 I CB -1.295 36.827 38.000 0.205 0.000 1.051 649 I HN 0.510 nan 8.210 nan 0.000 0.413 650 E N 0.408 120.652 120.200 0.075 0.000 2.150 650 E HA -0.231 4.120 4.350 0.002 0.000 0.193 650 E C 2.069 178.715 176.600 0.076 0.000 0.985 650 E CA 0.981 57.397 56.400 0.026 0.000 0.814 650 E CB 0.090 29.783 29.700 -0.012 0.000 0.752 650 E HN 0.581 nan 8.360 nan 0.000 0.466 651 Q N -0.103 119.736 119.800 0.066 0.000 2.187 651 Q HA -0.019 4.323 4.340 0.002 0.000 0.199 651 Q C 2.247 178.239 176.000 -0.014 0.000 0.957 651 Q CA 0.708 56.525 55.803 0.024 0.000 0.857 651 Q CB 0.185 28.933 28.738 0.016 0.000 0.929 651 Q HN 0.396 nan 8.270 nan 0.000 0.453 652 I N -0.269 120.327 120.570 0.044 0.000 2.315 652 I HA -0.234 3.937 4.170 0.002 0.000 0.248 652 I C 1.658 177.651 176.117 -0.207 0.000 1.117 652 I CA 1.151 62.416 61.300 -0.058 0.000 1.404 652 I CB -0.167 37.899 38.000 0.110 0.000 1.071 652 I HN 0.154 nan 8.210 nan 0.000 0.419 653 F N 0.818 120.656 119.950 -0.187 0.000 2.146 653 F HA -0.190 4.339 4.527 0.003 0.000 0.298 653 F C 2.352 177.979 175.800 -0.288 0.000 1.096 653 F CA 1.215 59.066 58.000 -0.249 0.000 1.275 653 F CB -0.257 38.738 39.000 -0.008 0.000 1.008 653 F HN -0.073 nan 8.300 nan 0.000 0.480 654 L N -0.414 120.808 121.223 -0.003 0.000 2.042 654 L HA -0.246 4.095 4.340 0.002 0.000 0.210 654 L C 2.576 179.339 176.870 -0.179 0.000 1.076 654 L CA 1.166 55.966 54.840 -0.067 0.000 0.749 654 L CB -0.648 41.392 42.059 -0.032 0.000 0.893 654 L HN 0.014 nan 8.230 nan 0.000 0.432 655 K N 0.366 120.595 120.400 -0.284 0.000 2.026 655 K HA -0.124 4.197 4.320 0.002 0.000 0.208 655 K C 2.181 178.445 176.600 -0.561 0.000 1.048 655 K CA 1.619 57.655 56.287 -0.418 0.000 0.929 655 K CB -0.356 31.779 32.500 -0.609 0.000 0.713 655 K HN 0.273 nan 8.250 nan 0.000 0.439 656 A N 0.592 122.917 122.820 -0.825 0.000 1.940 656 A HA -0.193 4.128 4.320 0.002 0.000 0.219 656 A C 2.600 179.946 177.584 -0.397 0.000 1.176 656 A CA 1.837 53.407 52.037 -0.779 0.000 0.631 656 A CB -0.940 17.039 19.000 -1.701 0.000 0.814 656 A HN 0.455 nan 8.150 nan 0.000 0.446 657 C N -0.438 118.649 119.300 -0.355 0.000 2.448 657 C HA -0.009 4.452 4.460 0.002 0.000 0.280 657 C C 1.753 176.671 174.990 -0.120 0.000 1.398 657 C CA 0.875 59.783 59.018 -0.182 0.000 1.774 657 C CB -0.921 26.743 27.740 -0.127 0.000 1.888 657 C HN 0.563 nan 8.230 nan 0.000 0.519 658 D N 0.025 120.361 120.400 -0.107 0.000 2.389 658 D HA 0.033 4.675 4.640 0.002 0.000 0.206 658 D C 0.641 176.943 176.300 0.004 0.000 1.055 658 D CA 0.553 54.520 54.000 -0.054 0.000 0.856 658 D CB -0.039 40.733 40.800 -0.047 0.000 0.957 658 D HN 0.604 nan 8.370 nan 0.000 0.509 659 E N 0.671 120.903 120.200 0.054 0.000 4.052 659 E HA 0.140 4.492 4.350 0.002 0.000 0.219 659 E C -1.980 174.734 176.600 0.190 0.000 1.166 659 E CA -1.333 55.177 56.400 0.182 0.000 1.338 659 E CB 1.564 31.543 29.700 0.465 0.000 1.212 659 E HN -0.050 nan 8.360 nan 0.000 0.432 660 P HA -0.238 nan 4.420 nan 0.000 0.217 660 P C 1.113 178.461 177.300 0.080 0.000 1.151 660 P CA 1.268 64.423 63.100 0.091 0.000 0.849 660 P CB 0.126 31.846 31.700 0.034 0.000 0.787 661 H N -2.220 116.747 119.070 -0.171 0.000 2.489 661 H HA -0.126 4.431 4.556 0.001 0.000 0.295 661 H C 0.863 175.957 175.328 -0.390 0.000 1.082 661 H CA 1.448 57.269 56.048 -0.378 0.000 1.295 661 H CB -0.286 29.039 29.762 -0.728 0.000 1.380 661 H HN 0.209 nan 8.280 nan 0.000 0.548 662 W N -0.646 120.679 121.300 0.042 0.000 3.005 662 W HA 0.316 4.976 4.660 0.001 0.000 0.374 662 W C 1.918 178.400 176.519 -0.062 0.000 1.076 662 W CA -0.006 57.257 57.345 -0.137 0.000 1.794 662 W CB -0.347 28.958 29.460 -0.257 0.000 1.113 662 W HN 0.118 nan 8.180 nan 0.000 0.584 663 S N 1.055 116.945 115.700 0.318 0.000 2.421 663 S HA -0.254 4.217 4.470 0.002 0.000 0.239 663 S C 2.089 176.867 174.600 0.296 0.000 1.054 663 S CA 2.654 61.126 58.200 0.454 0.000 1.035 663 S CB -0.099 63.467 63.200 0.609 0.000 0.840 663 S HN 0.381 nan 8.310 nan 0.000 0.475 664 S N -0.060 115.471 115.700 -0.282 0.000 2.458 664 S HA 0.157 4.628 4.470 0.002 0.000 0.223 664 S C 1.755 176.184 174.600 -0.285 0.000 1.019 664 S CA 0.579 58.335 58.200 -0.739 0.000 0.937 664 S CB -0.275 62.023 63.200 -1.503 0.000 0.788 664 S HN 0.557 nan 8.310 nan 0.000 0.511 665 M N -0.074 119.412 119.600 -0.191 0.000 2.200 665 M HA 0.024 4.505 4.480 0.002 0.000 0.265 665 M C 1.447 177.770 176.300 0.039 0.000 1.066 665 M CA 1.417 56.635 55.300 -0.137 0.000 1.127 665 M CB -0.199 32.274 32.600 -0.211 0.000 1.379 665 M HN 0.330 nan 8.290 nan 0.000 0.420 666 Y N 0.290 120.694 120.300 0.172 0.000 2.242 666 Y HA -0.032 4.520 4.550 0.003 0.000 0.291 666 Y C 2.670 178.759 175.900 0.315 0.000 1.137 666 Y CA 1.291 59.511 58.100 0.202 0.000 1.181 666 Y CB -1.224 37.287 38.460 0.085 0.000 0.989 666 Y HN 0.358 nan 8.280 nan 0.000 0.527 667 A N -0.322 122.791 122.820 0.489 0.000 1.972 667 A HA -0.234 4.087 4.320 0.002 0.000 0.219 667 A C 2.117 179.795 177.584 0.156 0.000 1.169 667 A CA 1.666 53.861 52.037 0.263 0.000 0.635 667 A CB -0.572 18.494 19.000 0.111 0.000 0.810 667 A HN 0.530 nan 8.150 nan 0.000 0.446 668 Q N -1.329 118.556 119.800 0.141 0.000 2.123 668 Q HA -0.068 4.274 4.340 0.002 0.000 0.199 668 Q C 2.015 178.203 176.000 0.313 0.000 0.966 668 Q CA 1.091 56.976 55.803 0.137 0.000 0.845 668 Q CB -0.226 28.492 28.738 -0.034 0.000 0.907 668 Q HN 0.576 nan 8.270 nan 0.000 0.439 669 L N 0.297 121.757 121.223 0.395 0.000 2.079 669 L HA -0.224 4.118 4.340 0.002 0.000 0.210 669 L C 2.022 179.015 176.870 0.204 0.000 1.081 669 L CA 1.765 56.773 54.840 0.281 0.000 0.752 669 L CB -0.699 41.491 42.059 0.219 0.000 0.896 669 L HN 0.283 nan 8.230 nan 0.000 0.433 670 C N -0.354 119.082 119.300 0.227 0.000 2.453 670 C HA -0.025 4.436 4.460 0.002 0.000 0.277 670 C C 2.795 177.868 174.990 0.139 0.000 1.262 670 C CA 0.602 59.737 59.018 0.195 0.000 1.718 670 C CB -1.906 25.971 27.740 0.227 0.000 2.031 670 C HN 0.741 nan 8.230 nan 0.000 0.480 671 G N 0.010 108.884 108.800 0.123 0.000 2.475 671 G HA2 -0.290 3.672 3.960 0.002 0.000 0.220 671 G HA3 -0.290 3.672 3.960 0.002 0.000 0.220 671 G C 1.695 176.650 174.900 0.091 0.000 1.125 671 G CA 1.038 46.190 45.100 0.088 0.000 0.755 671 G HN 0.628 nan 8.290 nan 0.000 0.565 672 K N -0.051 120.423 120.400 0.125 0.000 2.155 672 K HA 0.035 4.356 4.320 0.002 0.000 0.203 672 K C 2.532 179.170 176.600 0.064 0.000 1.052 672 K CA 0.823 57.173 56.287 0.104 0.000 0.948 672 K CB -0.069 32.509 32.500 0.130 0.000 0.728 672 K HN 0.249 nan 8.250 nan 0.000 0.448 673 V N 0.618 120.573 119.914 0.068 0.000 2.453 673 V HA -0.176 3.945 4.120 0.002 0.000 0.247 673 V C 2.263 178.375 176.094 0.031 0.000 1.048 673 V CA 1.111 63.439 62.300 0.047 0.000 1.049 673 V CB 0.004 31.866 31.823 0.065 0.000 0.672 673 V HN 0.083 nan 8.190 nan 0.000 0.457 674 V N 0.017 119.958 119.914 0.045 0.000 2.407 674 V HA -0.271 3.851 4.120 0.002 0.000 0.248 674 V C 2.415 178.519 176.094 0.017 0.000 1.055 674 V CA 2.367 64.684 62.300 0.029 0.000 1.049 674 V CB -0.537 31.312 31.823 0.044 0.000 0.662 674 V HN 0.539 nan 8.190 nan 0.000 0.455 675 K N -0.223 120.192 120.400 0.025 0.000 2.116 675 K HA -0.068 4.253 4.320 0.002 0.000 0.203 675 K C 1.671 178.277 176.600 0.010 0.000 1.052 675 K CA 1.232 57.530 56.287 0.018 0.000 0.952 675 K CB 0.104 32.620 32.500 0.027 0.000 0.729 675 K HN 0.535 nan 8.250 nan 0.000 0.446 676 E N 0.527 120.734 120.200 0.012 0.000 2.538 676 E HA 0.033 4.384 4.350 0.002 0.000 0.207 676 E C -0.462 176.134 176.600 -0.006 0.000 1.002 676 E CA -0.369 56.034 56.400 0.005 0.000 0.952 676 E CB 0.457 30.165 29.700 0.013 0.000 1.031 676 E HN 0.086 nan 8.360 nan 0.000 0.476 677 L N 2.376 123.591 121.223 -0.013 0.000 2.485 677 L HA 0.023 4.364 4.340 0.002 0.000 0.275 677 L C 0.201 177.049 176.870 -0.037 0.000 1.207 677 L CA 0.088 54.911 54.840 -0.029 0.000 0.855 677 L CB 0.316 42.347 42.059 -0.047 0.000 1.114 677 L HN -0.094 nan 8.230 nan 0.000 0.485 678 N N 5.226 123.898 118.700 -0.047 0.000 2.440 678 N HA 0.076 4.818 4.740 0.002 0.000 0.265 678 N C -1.984 173.485 175.510 -0.068 0.000 1.239 678 N CA -1.400 51.615 53.050 -0.058 0.000 0.909 678 N CB 0.926 39.367 38.487 -0.077 0.000 1.066 678 N HN 0.380 nan 8.380 nan 0.000 0.474 679 P HA -0.003 nan 4.420 nan 0.000 0.223 679 P C 0.129 177.387 177.300 -0.070 0.000 1.151 679 P CA 0.733 63.798 63.100 -0.058 0.000 0.787 679 P CB 0.320 31.994 31.700 -0.044 0.000 0.788 680 D N -0.477 119.871 120.400 -0.087 0.000 2.378 680 D HA -0.028 4.613 4.640 0.002 0.000 0.222 680 D C 0.845 177.075 176.300 -0.115 0.000 0.980 680 D CA 0.578 54.516 54.000 -0.104 0.000 0.907 680 D CB -0.279 40.439 40.800 -0.136 0.000 0.899 680 D HN 0.269 nan 8.370 nan 0.000 0.527 681 I N 1.110 121.614 120.570 -0.109 0.000 2.441 681 I HA 0.062 4.233 4.170 0.002 0.000 0.287 681 I C 0.740 176.810 176.117 -0.078 0.000 1.049 681 I CA -0.012 61.223 61.300 -0.107 0.000 1.381 681 I CB 1.090 39.025 38.000 -0.108 0.000 1.409 681 I HN -0.151 nan 8.210 nan 0.000 0.523 682 T N 1.111 115.630 114.554 -0.058 0.000 2.900 682 T HA 0.516 4.868 4.350 0.002 0.000 0.295 682 T C -1.103 173.601 174.700 0.006 0.000 1.044 682 T CA -0.877 61.206 62.100 -0.029 0.000 0.995 682 T CB 2.307 71.158 68.868 -0.027 0.000 1.072 682 T HN 0.503 nan 8.240 nan 0.000 0.473 683 D N 0.545 120.965 120.400 0.033 0.000 2.686 683 D HA 0.480 5.121 4.640 0.002 0.000 0.249 683 D C 1.041 177.377 176.300 0.060 0.000 1.260 683 D CA -0.085 53.963 54.000 0.080 0.000 0.910 683 D CB 1.599 42.506 40.800 0.177 0.000 1.323 683 D HN 0.746 nan 8.370 nan 0.000 0.561 684 E N 2.109 122.337 120.200 0.047 0.000 2.331 684 E HA -0.033 4.319 4.350 0.002 0.000 0.199 684 E C 1.098 177.714 176.600 0.027 0.000 1.008 684 E CA 1.680 58.098 56.400 0.030 0.000 0.843 684 E CB -0.690 29.026 29.700 0.026 0.000 0.761 684 E HN 0.626 nan 8.360 nan 0.000 0.507 690 T N -1.308 113.228 114.554 -0.030 0.000 2.864 690 T HA 0.811 5.163 4.350 0.002 0.000 0.299 690 T C 0.672 175.342 174.700 -0.050 0.000 1.166 690 T CA 0.092 62.164 62.100 -0.047 0.000 1.007 690 T CB 2.056 70.898 68.868 -0.043 0.000 1.219 690 T HN 0.851 nan 8.240 nan 0.000 0.506 691 G N 2.103 110.864 108.800 -0.066 0.000 2.596 691 G HA2 -0.224 3.737 3.960 0.002 0.000 0.304 691 G HA3 -0.224 3.737 3.960 0.002 0.000 0.304 691 G C -1.767 173.098 174.900 -0.057 0.000 1.189 691 G CA 0.465 45.529 45.100 -0.059 0.000 0.986 691 G HN 0.813 nan 8.290 nan 0.000 0.548 692 P HA 0.061 nan 4.420 nan 0.000 0.215 692 P C 1.710 179.010 177.300 -0.000 0.000 1.157 692 P CA 2.062 65.154 63.100 -0.014 0.000 0.859 692 P CB -0.147 31.552 31.700 -0.002 0.000 0.786 693 K N -1.012 119.390 120.400 0.004 0.000 2.362 693 K HA -0.083 4.239 4.320 0.002 0.000 0.200 693 K C 1.854 178.484 176.600 0.049 0.000 1.046 693 K CA 0.674 56.980 56.287 0.031 0.000 0.952 693 K CB -0.634 31.880 32.500 0.022 0.000 0.753 693 K HN 0.094 nan 8.250 nan 0.000 0.466 694 L N 0.796 122.015 121.223 -0.006 0.000 2.044 694 L HA -0.107 4.234 4.340 0.002 0.000 0.205 694 L C 1.993 178.811 176.870 -0.086 0.000 1.075 694 L CA 1.418 56.234 54.840 -0.041 0.000 0.747 694 L CB -0.290 41.673 42.059 -0.160 0.000 0.903 694 L HN -0.155 nan 8.230 nan 0.000 0.435 695 V N -0.334 119.497 119.914 -0.139 0.000 2.407 695 V HA -0.279 3.842 4.120 0.002 0.000 0.248 695 V C 2.599 178.749 176.094 0.095 0.000 1.055 695 V CA 1.755 63.998 62.300 -0.094 0.000 1.049 695 V CB -0.661 31.132 31.823 -0.051 0.000 0.662 695 V HN 0.401 nan 8.190 nan 0.000 0.455 696 L N -0.347 120.936 121.223 0.100 0.000 2.012 696 L HA -0.231 4.111 4.340 0.002 0.000 0.210 696 L C 2.698 179.673 176.870 0.174 0.000 1.073 696 L CA 2.136 57.052 54.840 0.126 0.000 0.748 696 L CB -0.849 41.272 42.059 0.103 0.000 0.891 696 L HN 0.485 nan 8.230 nan 0.000 0.431 697 H N -0.988 118.169 119.070 0.146 0.000 2.389 697 H HA -0.209 4.348 4.556 0.002 0.000 0.299 697 H C 2.248 177.726 175.328 0.251 0.000 1.081 697 H CA 1.778 57.935 56.048 0.182 0.000 1.345 697 H CB 0.059 29.930 29.762 0.181 0.000 1.393 697 H HN 0.242 nan 8.280 nan 0.000 0.520 698 Y N 1.157 121.436 120.300 -0.035 0.000 2.128 698 Y HA -0.209 4.342 4.550 0.002 0.000 0.284 698 Y C 3.016 178.840 175.900 -0.126 0.000 1.154 698 Y CA 1.084 59.131 58.100 -0.088 0.000 1.149 698 Y CB -0.763 37.710 38.460 0.021 0.000 0.976 698 Y HN 0.144 nan 8.280 nan 0.000 0.505 699 L N -1.207 120.100 121.223 0.140 0.000 1.989 699 L HA -0.260 4.082 4.340 0.002 0.000 0.211 699 L C 2.319 179.188 176.870 -0.001 0.000 1.071 699 L CA 1.466 56.379 54.840 0.121 0.000 0.749 699 L CB -1.157 41.031 42.059 0.216 0.000 0.890 699 L HN 0.059 nan 8.230 nan 0.000 0.431 700 V N 0.226 120.130 119.914 -0.016 0.000 2.255 700 V HA -0.333 3.788 4.120 0.002 0.000 0.247 700 V C 2.816 178.854 176.094 -0.093 0.000 1.051 700 V CA 1.955 64.218 62.300 -0.061 0.000 1.018 700 V CB -1.332 30.491 31.823 -0.000 0.000 0.641 700 V HN 0.505 nan 8.190 nan 0.000 0.445 701 A N 0.416 123.128 122.820 -0.181 0.000 1.948 701 A HA -0.289 4.032 4.320 0.002 0.000 0.220 701 A C 2.327 179.829 177.584 -0.137 0.000 1.177 701 A CA 2.409 54.349 52.037 -0.161 0.000 0.636 701 A CB -0.568 18.206 19.000 -0.376 0.000 0.815 701 A HN 0.487 nan 8.150 nan 0.000 0.449 702 R N -0.453 119.889 120.500 -0.264 0.000 2.193 702 R HA 0.002 4.344 4.340 0.002 0.000 0.213 702 R C 1.716 177.796 176.300 -0.367 0.000 1.055 702 R CA 1.810 57.669 56.100 -0.401 0.000 0.995 702 R CB -1.347 28.534 30.300 -0.699 0.000 0.893 702 R HN 0.542 nan 8.270 nan 0.000 0.459 703 C N -0.407 118.763 119.300 -0.217 0.000 2.486 703 C HA 0.065 4.526 4.460 0.002 0.000 0.279 703 C C 2.336 177.369 174.990 0.071 0.000 1.302 703 C CA 0.319 59.358 59.018 0.034 0.000 1.720 703 C CB -1.034 26.733 27.740 0.045 0.000 2.030 703 C HN 0.521 nan 8.230 nan 0.000 0.490 704 H N 1.271 120.365 119.070 0.039 0.000 2.319 704 H HA -0.110 4.447 4.556 0.003 0.000 0.299 704 H C 2.447 177.839 175.328 0.107 0.000 1.092 704 H CA 2.091 58.185 56.048 0.076 0.000 1.302 704 H CB -0.728 29.040 29.762 0.009 0.000 1.373 704 H HN 0.499 nan 8.280 nan 0.000 0.497 705 A N 1.511 124.425 122.820 0.156 0.000 1.845 705 A HA -0.167 4.155 4.320 0.002 0.000 0.215 705 A C 2.326 179.981 177.584 0.119 0.000 1.195 705 A CA 1.712 53.802 52.037 0.088 0.000 0.616 705 A CB -0.206 18.793 19.000 -0.002 0.000 0.832 705 A HN 0.329 nan 8.150 nan 0.000 0.443 706 E N -1.082 119.191 120.200 0.122 0.000 2.150 706 E HA -0.151 4.201 4.350 0.002 0.000 0.193 706 E C 1.741 178.492 176.600 0.251 0.000 0.985 706 E CA 0.881 57.380 56.400 0.164 0.000 0.814 706 E CB -0.470 29.348 29.700 0.196 0.000 0.752 706 E HN 0.670 nan 8.360 nan 0.000 0.466 707 F N 2.527 122.570 119.950 0.155 0.000 2.113 707 F HA -0.151 4.378 4.527 0.002 0.000 0.297 707 F C 1.642 177.544 175.800 0.170 0.000 1.103 707 F CA 1.511 59.634 58.000 0.204 0.000 1.248 707 F CB -0.018 39.077 39.000 0.159 0.000 0.999 707 F HN -0.123 nan 8.300 nan 0.000 0.475 708 D N 0.379 120.939 120.400 0.267 0.000 2.149 708 D HA -0.193 4.448 4.640 0.002 0.000 0.198 708 D C 2.104 178.425 176.300 0.035 0.000 0.990 708 D CA 1.309 55.390 54.000 0.134 0.000 0.839 708 D CB -0.362 40.522 40.800 0.140 0.000 0.948 708 D HN 0.323 nan 8.370 nan 0.000 0.460 709 K N 0.322 120.757 120.400 0.059 0.000 2.089 709 K HA -0.060 4.261 4.320 0.002 0.000 0.210 709 K C 1.453 178.067 176.600 0.022 0.000 1.048 709 K CA 1.140 57.453 56.287 0.044 0.000 0.926 709 K CB -0.447 32.093 32.500 0.067 0.000 0.714 709 K HN 0.278 nan 8.250 nan 0.000 0.448 710 G N 0.861 109.672 108.800 0.018 0.000 2.741 710 G HA2 -0.169 3.792 3.960 0.002 0.000 0.222 710 G HA3 -0.169 3.792 3.960 0.002 0.000 0.222 710 G C -0.788 174.233 174.900 0.201 0.000 1.364 710 G CA -0.015 45.040 45.100 -0.076 0.000 0.866 710 G HN 0.491 nan 8.290 nan 0.000 0.555 711 W N -2.910 118.300 121.300 -0.151 0.000 3.002 711 W HA 0.627 5.289 4.660 0.003 0.000 0.346 711 W C -0.189 176.269 176.519 -0.100 0.000 1.158 711 W CA -0.220 57.056 57.345 -0.115 0.000 1.150 711 W CB 0.154 29.545 29.460 -0.115 0.000 1.446 711 W HN 1.498 nan 8.180 nan 0.000 0.564 712 T N -1.017 113.599 114.554 0.103 0.000 2.855 712 T HA 0.294 4.646 4.350 0.002 0.000 0.281 712 T C -0.099 174.677 174.700 0.126 0.000 1.007 712 T CA 0.116 62.215 62.100 -0.002 0.000 1.009 712 T CB 2.181 71.043 68.868 -0.010 0.000 0.983 712 T HN 0.609 nan 8.240 nan 0.000 0.455 713 D N 1.524 121.952 120.400 0.047 0.000 2.120 713 D HA -0.015 4.627 4.640 0.002 0.000 0.202 713 D C 0.342 176.677 176.300 0.058 0.000 0.972 713 D CA 1.005 55.062 54.000 0.095 0.000 0.837 713 D CB 0.085 40.916 40.800 0.051 0.000 0.989 713 D HN 0.552 nan 8.370 nan 0.000 0.469 714 K N 0.264 120.680 120.400 0.027 0.000 2.312 714 K HA 0.429 4.750 4.320 0.002 0.000 0.287 714 K C -0.063 176.551 176.600 0.024 0.000 1.062 714 K CA -0.322 55.980 56.287 0.025 0.000 0.934 714 K CB 1.245 33.755 32.500 0.016 0.000 1.027 714 K HN 0.089 nan 8.250 nan 0.000 0.478 715 L N 2.567 123.810 121.223 0.034 0.000 2.334 715 L HA 0.747 5.089 4.340 0.002 0.000 0.275 715 L C -0.813 176.134 176.870 0.128 0.000 1.036 715 L CA -1.251 53.607 54.840 0.029 0.000 0.807 715 L CB -0.550 41.498 42.059 -0.018 0.000 1.231 715 L HN 0.819 nan 8.230 nan 0.000 0.438 730 S N 0.075 115.724 115.700 -0.084 0.000 2.794 730 S HA 0.938 5.410 4.470 0.002 0.000 0.299 730 S C 1.202 175.852 174.600 0.083 0.000 1.179 730 S CA 1.335 59.517 58.200 -0.030 0.000 0.838 730 S CB 1.371 64.512 63.200 -0.098 0.000 1.206 730 S HN 2.171 nan 8.310 nan 0.000 0.523 731 E N 0.630 120.872 120.200 0.071 0.000 1.977 731 E HA -0.028 4.323 4.350 0.002 0.000 0.201 731 E C 1.822 178.473 176.600 0.085 0.000 0.976 731 E CA 1.706 58.145 56.400 0.064 0.000 0.868 731 E CB -1.861 27.866 29.700 0.044 0.000 0.816 731 E HN 0.958 nan 8.360 nan 0.000 0.522 732 E N -0.537 119.712 120.200 0.081 0.000 2.526 732 E HA 0.113 4.464 4.350 0.002 0.000 0.198 732 E C 1.480 178.129 176.600 0.082 0.000 1.091 732 E CA 0.738 57.176 56.400 0.064 0.000 0.880 732 E CB -1.076 28.650 29.700 0.042 0.000 0.873 732 E HN 0.634 nan 8.360 nan 0.000 0.527 733 Y N -0.857 119.444 120.300 0.002 0.000 2.373 733 Y HA -0.024 4.527 4.550 0.002 0.000 0.293 733 Y C 2.594 178.494 175.900 0.001 0.000 1.129 733 Y CA 2.082 60.184 58.100 0.003 0.000 1.226 733 Y CB -0.342 38.118 38.460 0.001 0.000 1.000 733 Y HN 0.485 nan 8.280 nan 0.000 0.549 734 Y N -0.895 119.483 120.300 0.130 0.000 2.220 734 Y HA 0.091 4.643 4.550 0.002 0.000 0.291 734 Y C 2.519 178.395 175.900 -0.041 0.000 1.129 734 Y CA 1.260 59.391 58.100 0.052 0.000 1.161 734 Y CB -1.368 37.135 38.460 0.071 0.000 0.997 734 Y HN 0.301 nan 8.280 nan 0.000 0.522 735 A N 0.266 123.069 122.820 -0.029 0.000 2.019 735 A HA 0.162 4.483 4.320 0.002 0.000 0.219 735 A C 2.393 179.934 177.584 -0.072 0.000 1.164 735 A CA 1.946 53.959 52.037 -0.039 0.000 0.644 735 A CB -0.905 18.086 19.000 -0.015 0.000 0.805 735 A HN 1.313 nan 8.150 nan 0.000 0.449 736 A N -1.208 121.534 122.820 -0.130 0.000 2.169 736 A HA 0.557 4.878 4.320 0.002 0.000 0.210 736 A C 2.184 179.644 177.584 -0.208 0.000 1.168 736 A CA 1.076 53.022 52.037 -0.151 0.000 0.813 736 A CB -0.420 18.483 19.000 -0.161 0.000 0.861 736 A HN 0.805 nan 8.150 nan 0.000 0.481 737 A N -0.258 122.391 122.820 -0.284 0.000 1.970 737 A HA 0.040 4.361 4.320 0.002 0.000 0.216 737 A C 2.265 179.767 177.584 -0.138 0.000 1.170 737 A CA 1.775 53.675 52.037 -0.230 0.000 0.645 737 A CB -0.493 18.374 19.000 -0.222 0.000 0.816 737 A HN 0.384 nan 8.150 nan 0.000 0.447 738 S N 0.038 115.670 115.700 -0.114 0.000 2.414 738 S HA 0.094 4.565 4.470 0.002 0.000 0.227 738 S C 2.244 176.780 174.600 -0.107 0.000 1.022 738 S CA 0.817 58.961 58.200 -0.094 0.000 0.958 738 S CB -0.290 62.871 63.200 -0.065 0.000 0.797 738 S HN 0.748 nan 8.310 nan 0.000 0.493 739 A N 1.998 124.764 122.820 -0.090 0.000 1.902 739 A HA -0.152 4.169 4.320 0.002 0.000 0.217 739 A C 2.040 179.539 177.584 -0.142 0.000 1.181 739 A CA 1.829 53.826 52.037 -0.066 0.000 0.623 739 A CB -0.428 18.571 19.000 -0.002 0.000 0.818 739 A HN 0.468 nan 8.150 nan 0.000 0.443 740 K N -0.548 119.762 120.400 -0.151 0.000 2.044 740 K HA -0.098 4.224 4.320 0.002 0.000 0.204 740 K C 2.361 178.721 176.600 -0.400 0.000 1.049 740 K CA 0.967 57.089 56.287 -0.275 0.000 0.945 740 K CB -0.257 32.204 32.500 -0.065 0.000 0.724 740 K HN 0.403 nan 8.250 nan 0.000 0.440 741 R N 0.905 121.261 120.500 -0.239 0.000 2.096 741 R HA -0.183 4.158 4.340 0.002 0.000 0.240 741 R C 2.168 178.311 176.300 -0.263 0.000 1.139 741 R CA 1.935 57.911 56.100 -0.207 0.000 0.952 741 R CB -0.154 30.067 30.300 -0.131 0.000 0.854 741 R HN 0.184 nan 8.270 nan 0.000 0.436 742 R N -0.640 119.705 120.500 -0.258 0.000 2.092 742 R HA -0.032 4.310 4.340 0.002 0.000 0.231 742 R C 2.447 178.523 176.300 -0.374 0.000 1.119 742 R CA 1.150 57.106 56.100 -0.240 0.000 0.970 742 R CB -0.462 29.744 30.300 -0.157 0.000 0.864 742 R HN 0.450 nan 8.270 nan 0.000 0.440 743 G N 1.367 109.765 108.800 -0.670 0.000 2.459 743 G HA2 -0.243 3.719 3.960 0.002 0.000 0.217 743 G HA3 -0.243 3.719 3.960 0.002 0.000 0.217 743 G C 1.423 175.647 174.900 -1.126 0.000 1.183 743 G CA 0.528 44.850 45.100 -1.295 0.000 0.776 743 G HN 0.122 nan 8.290 nan 0.000 0.552 744 L N 0.847 121.526 121.223 -0.907 0.000 2.131 744 L HA -0.008 4.333 4.340 0.002 0.000 0.210 744 L C 3.157 179.881 176.870 -0.244 0.000 1.092 744 L CA 0.903 55.480 54.840 -0.438 0.000 0.759 744 L CB -0.696 41.194 42.059 -0.281 0.000 0.903 744 L HN 0.360 nan 8.230 nan 0.000 0.435 745 G N 0.335 108.999 108.800 -0.227 0.000 2.432 745 G HA2 -0.279 3.683 3.960 0.002 0.000 0.219 745 G HA3 -0.279 3.683 3.960 0.002 0.000 0.219 745 G C 1.605 176.475 174.900 -0.049 0.000 1.135 745 G CA 0.788 45.822 45.100 -0.111 0.000 0.767 745 G HN 0.285 nan 8.290 nan 0.000 0.550 746 L N 1.422 122.595 121.223 -0.083 0.000 2.044 746 L HA -0.010 4.332 4.340 0.002 0.000 0.205 746 L C 2.989 179.916 176.870 0.096 0.000 1.075 746 L CA 2.082 56.962 54.840 0.066 0.000 0.747 746 L CB -0.567 41.552 42.059 0.100 0.000 0.903 746 L HN 0.158 nan 8.230 nan 0.000 0.435 747 V N -1.224 118.703 119.914 0.022 0.000 2.380 747 V HA -0.301 3.820 4.120 0.002 0.000 0.251 747 V C 2.686 178.722 176.094 -0.096 0.000 1.063 747 V CA 2.235 64.537 62.300 0.004 0.000 1.055 747 V CB -1.378 30.452 31.823 0.013 0.000 0.657 747 V HN 0.678 nan 8.190 nan 0.000 0.455 748 R N -0.484 119.972 120.500 -0.074 0.000 2.075 748 R HA -0.132 4.210 4.340 0.002 0.000 0.232 748 R C 2.160 178.419 176.300 -0.069 0.000 1.126 748 R CA 1.939 57.966 56.100 -0.123 0.000 0.963 748 R CB -0.523 29.755 30.300 -0.037 0.000 0.858 748 R HN 0.512 nan 8.270 nan 0.000 0.435 749 F N 1.277 121.184 119.950 -0.072 0.000 2.186 749 F HA -0.096 4.432 4.527 0.002 0.000 0.299 749 F C 1.822 177.595 175.800 -0.045 0.000 1.090 749 F CA 0.877 58.870 58.000 -0.010 0.000 1.307 749 F CB -0.145 38.785 39.000 -0.115 0.000 1.019 749 F HN -0.026 nan 8.300 nan 0.000 0.489 750 I N 0.794 121.286 120.570 -0.130 0.000 2.151 750 I HA -0.276 3.896 4.170 0.002 0.000 0.243 750 I C 2.808 178.802 176.117 -0.205 0.000 1.080 750 I CA 1.685 62.868 61.300 -0.194 0.000 1.339 750 I CB -2.263 35.649 38.000 -0.148 0.000 1.039 750 I HN 0.279 nan 8.210 nan 0.000 0.409 751 G N -0.343 108.303 108.800 -0.256 0.000 2.432 751 G HA2 -0.227 3.735 3.960 0.002 0.000 0.219 751 G HA3 -0.227 3.735 3.960 0.002 0.000 0.219 751 G C 1.739 176.520 174.900 -0.198 0.000 1.135 751 G CA 0.275 45.204 45.100 -0.286 0.000 0.767 751 G HN 0.349 nan 8.290 nan 0.000 0.550 752 F N 0.009 119.903 119.950 -0.094 0.000 2.512 752 F HA 0.227 4.755 4.527 0.002 0.000 0.296 752 F C 2.395 178.097 175.800 -0.164 0.000 1.110 752 F CA -0.079 57.863 58.000 -0.097 0.000 1.446 752 F CB 0.122 39.092 39.000 -0.051 0.000 1.092 752 F HN 0.045 nan 8.300 nan 0.000 0.554 753 L N -1.346 119.809 121.223 -0.114 0.000 2.127 753 L HA -0.188 4.153 4.340 0.002 0.000 0.203 753 L C 2.314 179.177 176.870 -0.013 0.000 1.080 753 L CA 1.107 55.859 54.840 -0.146 0.000 0.768 753 L CB -0.888 40.990 42.059 -0.301 0.000 0.924 753 L HN 0.133 nan 8.230 nan 0.000 0.444 754 Y N 0.922 121.159 120.300 -0.105 0.000 2.165 754 Y HA -0.295 4.257 4.550 0.002 0.000 0.286 754 Y C 2.906 178.795 175.900 -0.018 0.000 1.155 754 Y CA 1.552 59.619 58.100 -0.054 0.000 1.164 754 Y CB -0.093 38.320 38.460 -0.078 0.000 0.978 754 Y HN -0.023 nan 8.280 nan 0.000 0.513 755 R N 0.581 121.052 120.500 -0.048 0.000 2.148 755 R HA -0.109 4.233 4.340 0.002 0.000 0.227 755 R C 1.534 177.768 176.300 -0.109 0.000 1.103 755 R CA 1.454 57.493 56.100 -0.103 0.000 0.983 755 R CB -0.352 29.985 30.300 0.063 0.000 0.874 755 R HN 0.482 nan 8.270 nan 0.000 0.451 756 L N 1.176 122.360 121.223 -0.064 0.000 2.611 756 L HA 0.092 4.433 4.340 0.002 0.000 0.229 756 L C -0.156 176.669 176.870 -0.074 0.000 1.137 756 L CA -0.047 54.760 54.840 -0.055 0.000 0.901 756 L CB -0.125 41.922 42.059 -0.021 0.000 1.098 756 L HN 0.182 nan 8.230 nan 0.000 0.456 757 N N 0.405 119.026 118.700 -0.132 0.000 2.754 757 N HA -0.192 4.549 4.740 0.002 0.000 0.248 757 N C 0.466 175.956 175.510 -0.034 0.000 1.093 757 N CA 0.674 53.656 53.050 -0.114 0.000 0.699 757 N CB -1.511 36.917 38.487 -0.098 0.000 1.016 757 N HN 0.396 nan 8.380 nan 0.000 0.552 758 L N -0.879 120.336 121.223 -0.014 0.000 2.607 758 L HA 0.320 4.661 4.340 0.002 0.000 0.228 758 L C 0.577 177.479 176.870 0.053 0.000 1.123 758 L CA 0.483 55.338 54.840 0.024 0.000 0.890 758 L CB 0.185 42.257 42.059 0.022 0.000 1.103 758 L HN 0.106 nan 8.230 nan 0.000 0.468 759 L N -0.983 120.282 121.223 0.070 0.000 2.465 759 L HA 0.392 4.734 4.340 0.002 0.000 0.257 759 L C 0.103 177.091 176.870 0.196 0.000 0.988 759 L CA -0.614 54.298 54.840 0.120 0.000 0.827 759 L CB 2.575 44.704 42.059 0.116 0.000 1.397 759 L HN -0.042 nan 8.230 nan 0.000 0.410 760 T N -2.347 112.322 114.554 0.192 0.000 2.824 760 T HA 0.296 4.647 4.350 0.002 0.000 0.277 760 T C 1.202 176.109 174.700 0.345 0.000 0.975 760 T CA 0.056 62.301 62.100 0.242 0.000 0.966 760 T CB 1.512 70.480 68.868 0.168 0.000 1.054 760 T HN 0.712 nan 8.240 nan 0.000 0.533 761 G N 0.198 109.248 108.800 0.417 0.000 2.448 761 G HA2 -0.197 3.765 3.960 0.002 0.000 0.219 761 G HA3 -0.197 3.765 3.960 0.002 0.000 0.219 761 G C 1.377 176.585 174.900 0.513 0.000 1.127 761 G CA 0.938 46.351 45.100 0.522 0.000 0.766 761 G HN 0.998 nan 8.290 nan 0.000 0.552 762 K N -0.483 120.095 120.400 0.297 0.000 2.152 762 K HA -0.041 4.280 4.320 0.002 0.000 0.206 762 K C 2.200 178.897 176.600 0.162 0.000 1.048 762 K CA 1.734 58.138 56.287 0.195 0.000 0.933 762 K CB -0.261 32.298 32.500 0.099 0.000 0.721 762 K HN 0.306 nan 8.250 nan 0.000 0.447 763 M N 0.144 119.781 119.600 0.062 0.000 2.388 763 M HA 0.158 4.639 4.480 0.002 0.000 0.265 763 M C 1.964 178.141 176.300 -0.205 0.000 1.088 763 M CA 0.993 56.212 55.300 -0.135 0.000 1.134 763 M CB 0.060 32.531 32.600 -0.216 0.000 1.384 763 M HN 0.255 nan 8.290 nan 0.000 0.447 764 M N -1.000 118.506 119.600 -0.157 0.000 2.349 764 M HA 0.071 4.552 4.480 0.002 0.000 0.266 764 M C 1.166 177.301 176.300 -0.276 0.000 1.076 764 M CA 1.611 56.654 55.300 -0.429 0.000 1.126 764 M CB -0.379 31.761 32.600 -0.767 0.000 1.392 764 M HN 0.285 nan 8.290 nan 0.000 0.440 765 F N -0.083 119.863 119.950 -0.006 0.000 2.206 765 F HA -0.086 4.442 4.527 0.003 0.000 0.298 765 F C 2.441 178.265 175.800 0.040 0.000 1.090 765 F CA 1.598 59.685 58.000 0.146 0.000 1.323 765 F CB -0.450 38.664 39.000 0.190 0.000 1.028 765 F HN 0.233 nan 8.300 nan 0.000 0.492 766 E N -0.991 119.270 120.200 0.102 0.000 2.152 766 E HA -0.195 4.156 4.350 0.002 0.000 0.192 766 E C 2.290 178.835 176.600 -0.092 0.000 0.983 766 E CA 0.864 57.252 56.400 -0.019 0.000 0.818 766 E CB -0.158 29.430 29.700 -0.187 0.000 0.758 766 E HN 0.414 nan 8.360 nan 0.000 0.467 767 C N -0.281 118.873 119.300 -0.243 0.000 2.473 767 C HA -0.097 4.364 4.460 0.002 0.000 0.279 767 C C 2.311 177.237 174.990 -0.107 0.000 1.250 767 C CA 0.623 59.523 59.018 -0.197 0.000 1.713 767 C CB -1.173 26.307 27.740 -0.433 0.000 2.066 767 C HN 0.510 nan 8.230 nan 0.000 0.474 768 F N 0.549 120.407 119.950 -0.154 0.000 2.161 768 F HA -0.155 4.373 4.527 0.002 0.000 0.300 768 F C 2.686 178.473 175.800 -0.022 0.000 1.089 768 F CA 1.803 59.720 58.000 -0.138 0.000 1.282 768 F CB -0.436 38.398 39.000 -0.277 0.000 1.010 768 F HN 0.218 nan 8.300 nan 0.000 0.485 769 R N 0.322 120.944 120.500 0.204 0.000 2.091 769 R HA -0.228 4.113 4.340 0.002 0.000 0.238 769 R C 2.360 178.741 176.300 0.134 0.000 1.136 769 R CA 1.675 57.879 56.100 0.173 0.000 0.959 769 R CB -0.179 30.230 30.300 0.182 0.000 0.856 769 R HN 0.063 nan 8.270 nan 0.000 0.437 770 R N 0.566 121.164 120.500 0.164 0.000 2.073 770 R HA -0.021 4.320 4.340 0.002 0.000 0.229 770 R C 2.063 178.382 176.300 0.033 0.000 1.120 770 R CA 1.390 57.543 56.100 0.089 0.000 0.967 770 R CB -0.516 29.896 30.300 0.186 0.000 0.862 770 R HN 0.258 nan 8.270 nan 0.000 0.436 771 L N -0.329 120.951 121.223 0.095 0.000 2.056 771 L HA -0.060 4.281 4.340 0.002 0.000 0.207 771 L C 2.485 179.395 176.870 0.067 0.000 1.078 771 L CA 1.360 56.253 54.840 0.089 0.000 0.749 771 L CB -0.359 41.761 42.059 0.101 0.000 0.901 771 L HN 0.225 nan 8.230 nan 0.000 0.433 772 M N -0.675 118.976 119.600 0.084 0.000 2.202 772 M HA -0.208 4.273 4.480 0.002 0.000 0.262 772 M C 2.318 178.635 176.300 0.030 0.000 1.063 772 M CA 1.433 56.767 55.300 0.057 0.000 1.097 772 M CB -0.370 32.272 32.600 0.071 0.000 1.382 772 M HN 0.112 nan 8.290 nan 0.000 0.413 773 K N 0.778 121.190 120.400 0.020 0.000 2.057 773 K HA -0.168 4.153 4.320 0.002 0.000 0.207 773 K C 1.069 177.657 176.600 -0.021 0.000 1.049 773 K CA 1.686 57.968 56.287 -0.008 0.000 0.931 773 K CB -0.203 32.277 32.500 -0.034 0.000 0.714 773 K HN 0.280 nan 8.250 nan 0.000 0.440 774 D N 0.306 120.691 120.400 -0.024 0.000 2.317 774 D HA -0.073 4.568 4.640 0.002 0.000 0.211 774 D C 1.547 177.847 176.300 0.000 0.000 0.966 774 D CA 0.254 54.243 54.000 -0.019 0.000 0.876 774 D CB 0.109 40.904 40.800 -0.010 0.000 0.927 774 D HN 0.036 nan 8.370 nan 0.000 0.519 775 L N 0.498 121.725 121.223 0.007 0.000 2.291 775 L HA -0.010 4.331 4.340 0.002 0.000 0.214 775 L C 2.169 179.038 176.870 -0.001 0.000 1.120 775 L CA 1.351 56.193 54.840 0.004 0.000 0.799 775 L CB -0.978 41.083 42.059 0.003 0.000 0.925 775 L HN 0.122 nan 8.230 nan 0.000 0.446 776 T N -5.358 109.195 114.554 -0.001 0.000 3.037 776 T HA 0.077 4.428 4.350 0.002 0.000 0.251 776 T C 0.499 175.197 174.700 -0.004 0.000 1.079 776 T CA -0.035 62.064 62.100 -0.001 0.000 1.067 776 T CB -0.030 68.839 68.868 0.002 0.000 0.948 776 T HN 0.088 nan 8.240 nan 0.000 0.496 777 D N 3.454 123.849 120.400 -0.007 0.000 2.772 777 D HA 0.283 4.924 4.640 0.002 0.000 0.273 777 D C -0.012 176.285 176.300 -0.006 0.000 1.233 777 D CA 0.088 54.083 54.000 -0.009 0.000 0.984 777 D CB 0.072 40.862 40.800 -0.016 0.000 1.000 777 D HN 0.557 nan 8.370 nan 0.000 0.514 778 S N 0.558 116.256 115.700 -0.004 0.000 3.312 778 S HA -0.147 4.324 4.470 0.002 0.000 0.423 778 S C -2.645 171.956 174.600 0.002 0.000 0.840 778 S CA -0.797 57.402 58.200 -0.002 0.000 1.357 778 S CB -1.433 61.766 63.200 -0.001 0.000 0.969 778 S HN 0.141 nan 8.310 nan 0.000 0.641 779 P HA 0.435 nan 4.420 nan 0.000 0.280 779 P C 0.400 177.706 177.300 0.011 0.000 1.244 779 P CA -0.178 62.927 63.100 0.009 0.000 0.784 779 P CB 1.224 32.927 31.700 0.005 0.000 0.913 780 S N 1.232 116.945 115.700 0.020 0.000 2.624 780 S HA 0.171 4.643 4.470 0.002 0.000 0.263 780 S C 1.033 175.642 174.600 0.015 0.000 1.287 780 S CA -0.405 57.807 58.200 0.020 0.000 0.990 780 S CB 0.680 63.897 63.200 0.030 0.000 0.950 780 S HN 0.437 nan 8.310 nan 0.000 0.561 781 E N 0.620 120.827 120.200 0.011 0.000 2.208 781 E HA -0.118 4.233 4.350 0.002 0.000 0.193 781 E C 1.861 178.465 176.600 0.008 0.000 0.988 781 E CA 1.057 57.461 56.400 0.005 0.000 0.828 781 E CB -0.095 29.606 29.700 0.001 0.000 0.763 781 E HN 0.767 nan 8.360 nan 0.000 0.478 782 E N 0.271 120.477 120.200 0.010 0.000 2.110 782 E HA -0.137 4.215 4.350 0.002 0.000 0.193 782 E C 2.032 178.639 176.600 0.012 0.000 0.988 782 E CA 1.241 57.644 56.400 0.005 0.000 0.804 782 E CB -0.103 29.596 29.700 -0.003 0.000 0.745 782 E HN 0.103 nan 8.360 nan 0.000 0.458 783 T N 1.686 116.259 114.554 0.031 0.000 2.737 783 T HA -0.099 4.253 4.350 0.002 0.000 0.265 783 T C 1.996 176.714 174.700 0.030 0.000 1.038 783 T CA 0.809 62.939 62.100 0.050 0.000 1.144 783 T CB -0.205 68.707 68.868 0.073 0.000 0.866 783 T HN 0.055 nan 8.240 nan 0.000 0.434 784 L N 0.651 121.885 121.223 0.018 0.000 2.042 784 L HA -0.129 4.212 4.340 0.002 0.000 0.210 784 L C 2.735 179.608 176.870 0.006 0.000 1.076 784 L CA 1.378 56.222 54.840 0.006 0.000 0.749 784 L CB -0.474 41.585 42.059 -0.001 0.000 0.893 784 L HN 0.231 nan 8.230 nan 0.000 0.432 785 E N -0.208 119.997 120.200 0.008 0.000 2.070 785 E HA -0.269 4.082 4.350 0.002 0.000 0.197 785 E C 2.348 178.950 176.600 0.003 0.000 1.004 785 E CA 1.797 58.202 56.400 0.009 0.000 0.805 785 E CB -0.200 29.503 29.700 0.006 0.000 0.744 785 E HN 0.293 nan 8.360 nan 0.000 0.451 786 S N -1.105 114.594 115.700 -0.003 0.000 2.356 786 S HA -0.139 4.332 4.470 0.002 0.000 0.223 786 S C 1.985 176.571 174.600 -0.022 0.000 1.032 786 S CA 1.472 59.660 58.200 -0.019 0.000 1.005 786 S CB -0.394 62.798 63.200 -0.013 0.000 0.867 786 S HN 0.202 nan 8.310 nan 0.000 0.449 787 V N 1.554 121.468 119.914 0.001 0.000 2.295 787 V HA -0.119 4.003 4.120 0.002 0.000 0.246 787 V C 2.525 178.639 176.094 0.034 0.000 1.049 787 V CA 1.809 64.122 62.300 0.021 0.000 1.024 787 V CB -1.122 30.714 31.823 0.022 0.000 0.648 787 V HN 0.419 nan 8.190 nan 0.000 0.447 788 V N 0.303 120.230 119.914 0.022 0.000 2.233 788 V HA -0.319 3.803 4.120 0.002 0.000 0.247 788 V C 2.555 178.687 176.094 0.062 0.000 1.050 788 V CA 2.443 64.771 62.300 0.047 0.000 1.010 788 V CB -0.773 31.076 31.823 0.043 0.000 0.637 788 V HN 0.608 nan 8.190 nan 0.000 0.444 789 E N -0.364 119.852 120.200 0.027 0.000 2.118 789 E HA -0.276 4.076 4.350 0.002 0.000 0.195 789 E C 2.088 178.666 176.600 -0.036 0.000 0.992 789 E CA 1.490 57.894 56.400 0.006 0.000 0.804 789 E CB -0.262 29.427 29.700 -0.017 0.000 0.741 789 E HN 0.415 nan 8.360 nan 0.000 0.458 790 L N 0.782 121.969 121.223 -0.060 0.000 2.005 790 L HA -0.146 4.195 4.340 0.002 0.000 0.207 790 L C 2.083 178.972 176.870 0.033 0.000 1.072 790 L CA 1.514 56.286 54.840 -0.114 0.000 0.744 790 L CB -0.327 41.607 42.059 -0.207 0.000 0.895 790 L HN 0.109 nan 8.230 nan 0.000 0.433 791 L N -0.246 121.077 121.223 0.167 0.000 2.127 791 L HA -0.229 4.112 4.340 0.002 0.000 0.211 791 L C 2.300 179.354 176.870 0.308 0.000 1.089 791 L CA 1.089 56.109 54.840 0.300 0.000 0.757 791 L CB -0.741 41.519 42.059 0.335 0.000 0.899 791 L HN 0.411 nan 8.230 nan 0.000 0.434 792 N N -0.866 117.968 118.700 0.225 0.000 2.216 792 N HA -0.111 4.631 4.740 0.002 0.000 0.183 792 N C 1.807 177.398 175.510 0.134 0.000 1.017 792 N CA 1.679 54.867 53.050 0.229 0.000 0.861 792 N CB -0.091 38.499 38.487 0.171 0.000 0.986 792 N HN 0.287 nan 8.380 nan 0.000 0.428 793 T N -0.152 114.432 114.554 0.049 0.000 2.857 793 T HA 0.028 4.379 4.350 0.002 0.000 0.266 793 T C 1.733 176.439 174.700 0.009 0.000 1.048 793 T CA 0.776 62.877 62.100 0.002 0.000 1.139 793 T CB 0.311 69.068 68.868 -0.185 0.000 0.874 793 T HN -0.014 nan 8.240 nan 0.000 0.455 794 V N -0.152 119.769 119.914 0.012 0.000 3.392 794 V HA 0.297 4.418 4.120 0.002 0.000 0.285 794 V C 2.216 178.335 176.094 0.043 0.000 1.582 794 V CA 0.397 62.744 62.300 0.079 0.000 1.034 794 V CB 0.451 32.331 31.823 0.095 0.000 0.846 794 V HN 0.472 nan 8.190 nan 0.000 0.431 795 G N 0.133 108.874 108.800 -0.098 0.000 2.446 795 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 795 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 795 G C 1.275 175.666 174.900 -0.848 0.000 1.168 795 G CA 1.379 46.316 45.100 -0.272 0.000 0.771 795 G HN 0.557 nan 8.290 nan 0.000 0.551 796 E N -0.024 119.304 120.200 -1.453 0.000 2.017 796 E HA -0.240 4.112 4.350 0.002 0.000 0.193 796 E C 2.437 178.755 176.600 -0.470 0.000 0.997 796 E CA 1.432 57.031 56.400 -1.334 0.000 0.804 796 E CB -0.289 28.852 29.700 -0.932 0.000 0.757 796 E HN 0.602 nan 8.360 nan 0.000 0.448 797 Q N -0.391 119.274 119.800 -0.225 0.000 2.096 797 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 797 Q C 2.026 178.110 176.000 0.140 0.000 0.982 797 Q CA 1.733 57.519 55.803 -0.029 0.000 0.850 797 Q CB -0.339 28.396 28.738 -0.006 0.000 0.901 797 Q HN 0.377 nan 8.270 nan 0.000 0.422 798 F N 1.676 121.674 119.950 0.079 0.000 2.333 798 F HA -0.113 4.416 4.527 0.002 0.000 0.300 798 F C 1.919 177.714 175.800 -0.008 0.000 1.083 798 F CA 1.506 59.560 58.000 0.090 0.000 1.395 798 F CB -0.127 38.869 39.000 -0.007 0.000 1.056 798 F HN 0.199 nan 8.300 nan 0.000 0.529 799 E N 0.213 120.375 120.200 -0.064 0.000 2.114 799 E HA -0.213 4.138 4.350 0.002 0.000 0.199 799 E C 0.701 177.209 176.600 -0.154 0.000 1.008 799 E CA 1.749 58.092 56.400 -0.096 0.000 0.810 799 E CB -0.386 29.294 29.700 -0.034 0.000 0.739 799 E HN 0.318 nan 8.360 nan 0.000 0.456 800 T N -0.843 113.642 114.554 -0.115 0.000 3.053 800 T HA 0.549 4.900 4.350 0.002 0.000 0.363 800 T C -0.965 173.699 174.700 -0.059 0.000 1.239 800 T CA -0.893 61.159 62.100 -0.079 0.000 1.071 800 T CB 0.903 69.749 68.868 -0.035 0.000 1.089 800 T HN -0.079 nan 8.240 nan 0.000 0.527 801 D N 1.234 121.580 120.400 -0.091 0.000 2.795 801 D HA 0.544 5.185 4.640 0.002 0.000 0.206 801 D C -0.497 175.866 176.300 0.104 0.000 1.278 801 D CA -0.129 53.883 54.000 0.021 0.000 0.839 801 D CB 1.596 42.454 40.800 0.096 0.000 1.700 801 D HN 0.706 nan 8.370 nan 0.000 0.549 812 G N 0.556 109.376 108.800 0.033 0.000 2.459 812 G HA2 0.302 4.263 3.960 0.002 0.000 0.213 812 G HA3 0.302 4.263 3.960 0.002 0.000 0.213 812 G C 2.130 176.837 174.900 -0.322 0.000 1.155 812 G CA 1.968 46.848 45.100 -0.367 0.000 0.811 812 G HN 1.180 nan 8.290 nan 0.000 0.534 813 S N 0.803 116.417 115.700 -0.145 0.000 2.402 813 S HA -0.086 4.385 4.470 0.002 0.000 0.229 813 S C 2.139 176.741 174.600 0.003 0.000 1.021 813 S CA 1.584 59.756 58.200 -0.048 0.000 0.974 813 S CB -0.291 62.898 63.200 -0.018 0.000 0.800 813 S HN 0.465 nan 8.310 nan 0.000 0.484 814 Q N -0.483 119.327 119.800 0.017 0.000 2.297 814 Q HA 0.128 4.469 4.340 0.002 0.000 0.204 814 Q C 1.948 177.992 176.000 0.074 0.000 0.962 814 Q CA 0.841 56.674 55.803 0.051 0.000 0.879 814 Q CB -0.188 28.587 28.738 0.061 0.000 0.947 814 Q HN 0.634 nan 8.270 nan 0.000 0.462 815 L N 0.067 121.336 121.223 0.076 0.000 2.131 815 L HA -0.051 4.290 4.340 0.002 0.000 0.206 815 L C 1.780 178.679 176.870 0.047 0.000 1.087 815 L CA 1.230 56.122 54.840 0.088 0.000 0.767 815 L CB -0.057 42.066 42.059 0.106 0.000 0.917 815 L HN 0.175 nan 8.230 nan 0.000 0.441 816 L N -0.606 120.653 121.223 0.061 0.000 2.083 816 L HA -0.198 4.143 4.340 0.002 0.000 0.209 816 L C 2.185 179.216 176.870 0.269 0.000 1.083 816 L CA 1.090 56.034 54.840 0.174 0.000 0.752 816 L CB -0.889 41.314 42.059 0.239 0.000 0.899 816 L HN 0.302 nan 8.230 nan 0.000 0.433 817 D N -0.011 120.474 120.400 0.142 0.000 2.106 817 D HA -0.172 4.470 4.640 0.002 0.000 0.191 817 D C 2.350 178.728 176.300 0.130 0.000 0.997 817 D CA 1.726 55.797 54.000 0.118 0.000 0.834 817 D CB -0.189 40.652 40.800 0.067 0.000 0.956 817 D HN 0.172 nan 8.370 nan 0.000 0.448 818 S N 0.532 116.291 115.700 0.098 0.000 2.359 818 S HA -0.161 4.311 4.470 0.002 0.000 0.224 818 S C 1.891 176.533 174.600 0.070 0.000 1.035 818 S CA 0.611 58.856 58.200 0.076 0.000 1.018 818 S CB -0.379 62.861 63.200 0.067 0.000 0.876 818 S HN 0.180 nan 8.310 nan 0.000 0.448 819 L N 0.883 122.142 121.223 0.061 0.000 2.046 819 L HA 0.070 4.411 4.340 0.002 0.000 0.208 819 L C 1.791 178.621 176.870 -0.065 0.000 1.077 819 L CA 1.708 56.533 54.840 -0.024 0.000 0.747 819 L CB -0.913 41.073 42.059 -0.121 0.000 0.896 819 L HN 0.208 nan 8.230 nan 0.000 0.432 820 F N -0.118 119.824 119.950 -0.013 0.000 2.407 820 F HA 0.036 4.564 4.527 0.002 0.000 0.299 820 F C 2.383 178.173 175.800 -0.017 0.000 1.097 820 F CA 1.128 59.121 58.000 -0.012 0.000 1.422 820 F CB -0.884 38.107 39.000 -0.014 0.000 1.067 820 F HN 0.209 nan 8.300 nan 0.000 0.539 821 G N -0.302 108.580 108.800 0.138 0.000 2.484 821 G HA2 -0.130 3.832 3.960 0.002 0.000 0.218 821 G HA3 -0.130 3.832 3.960 0.002 0.000 0.218 821 G C 1.688 176.608 174.900 0.033 0.000 1.130 821 G CA 0.439 45.581 45.100 0.070 0.000 0.784 821 G HN 0.367 nan 8.290 nan 0.000 0.543 822 I N 0.110 120.690 120.570 0.016 0.000 2.716 822 I HA 0.049 4.221 4.170 0.002 0.000 0.259 822 I C 2.383 178.489 176.117 -0.019 0.000 1.172 822 I CA 0.374 61.672 61.300 -0.004 0.000 1.478 822 I CB 0.067 38.061 38.000 -0.011 0.000 1.104 822 I HN 0.124 nan 8.210 nan 0.000 0.439 823 L N -0.127 121.073 121.223 -0.038 0.000 2.162 823 L HA -0.111 4.231 4.340 0.002 0.000 0.205 823 L C 1.988 178.852 176.870 -0.011 0.000 1.086 823 L CA 0.876 55.685 54.840 -0.052 0.000 0.778 823 L CB -0.649 41.330 42.059 -0.133 0.000 0.928 823 L HN 0.185 nan 8.230 nan 0.000 0.446 824 D N 0.263 120.672 120.400 0.016 0.000 2.123 824 D HA -0.199 4.442 4.640 0.002 0.000 0.196 824 D C 1.900 178.202 176.300 0.003 0.000 0.992 824 D CA 1.115 55.126 54.000 0.017 0.000 0.833 824 D CB -0.262 40.550 40.800 0.020 0.000 0.954 824 D HN 0.199 nan 8.370 nan 0.000 0.455 825 N N 0.917 119.618 118.700 0.002 0.000 2.043 825 N HA -0.125 4.616 4.740 0.002 0.000 0.193 825 N C 1.929 177.434 175.510 -0.007 0.000 1.037 825 N CA 0.866 53.915 53.050 -0.002 0.000 0.851 825 N CB -0.497 37.990 38.487 -0.000 0.000 1.027 825 N HN 0.171 nan 8.380 nan 0.000 0.422 826 I N 0.384 120.948 120.570 -0.011 0.000 2.194 826 I HA -0.278 3.893 4.170 0.002 0.000 0.246 826 I C 2.114 178.220 176.117 -0.018 0.000 1.093 826 I CA 0.945 62.236 61.300 -0.015 0.000 1.355 826 I CB -0.182 37.806 38.000 -0.020 0.000 1.046 826 I HN 0.196 nan 8.210 nan 0.000 0.413 827 I N 0.010 120.571 120.570 -0.015 0.000 2.202 827 I HA -0.297 3.874 4.170 0.002 0.000 0.242 827 I C 1.871 177.978 176.117 -0.016 0.000 1.091 827 I CA 1.454 62.744 61.300 -0.016 0.000 1.368 827 I CB -0.271 37.727 38.000 -0.004 0.000 1.058 827 I HN 0.266 nan 8.210 nan 0.000 0.410 828 Q N -0.185 119.609 119.800 -0.010 0.000 2.329 828 Q HA 0.000 4.342 4.340 0.002 0.000 0.208 828 Q C 1.127 177.121 176.000 -0.010 0.000 0.934 828 Q CA 1.040 56.838 55.803 -0.009 0.000 0.951 828 Q CB 0.169 28.903 28.738 -0.006 0.000 1.017 828 Q HN 0.684 nan 8.270 nan 0.000 0.490 829 T N -5.107 109.439 114.554 -0.013 0.000 3.719 829 T HA 0.255 4.607 4.350 0.002 0.000 0.285 829 T C 0.812 175.503 174.700 -0.015 0.000 0.963 829 T CA 0.157 62.250 62.100 -0.012 0.000 1.154 829 T CB -0.469 68.394 68.868 -0.009 0.000 1.123 829 T HN 0.104 nan 8.240 nan 0.000 0.448 830 A N 1.857 124.667 122.820 -0.016 0.000 2.492 830 A HA 0.500 4.821 4.320 0.002 0.000 0.236 830 A C 0.233 177.803 177.584 -0.024 0.000 1.078 830 A CA -0.023 52.003 52.037 -0.018 0.000 0.773 830 A CB -0.074 18.916 19.000 -0.017 0.000 1.023 830 A HN 0.586 nan 8.150 nan 0.000 0.504 831 K N 1.653 122.039 120.400 -0.023 0.000 2.300 831 K HA 0.503 4.825 4.320 0.002 0.000 0.264 831 K C -0.693 175.887 176.600 -0.033 0.000 1.083 831 K CA -0.142 56.127 56.287 -0.029 0.000 0.958 831 K CB -0.094 32.392 32.500 -0.023 0.000 1.318 831 K HN 0.628 nan 8.250 nan 0.000 0.448 832 I N 0.243 120.785 120.570 -0.047 0.000 2.785 832 I HA 0.443 4.615 4.170 0.002 0.000 0.302 832 I C 0.120 176.191 176.117 -0.077 0.000 1.069 832 I CA -1.162 60.106 61.300 -0.053 0.000 1.045 832 I CB 1.905 39.874 38.000 -0.051 0.000 1.236 832 I HN 0.433 nan 8.210 nan 0.000 0.429 833 S N 2.811 118.469 115.700 -0.070 0.000 2.558 833 S HA 0.038 4.509 4.470 0.002 0.000 0.287 833 S C 0.957 175.461 174.600 -0.159 0.000 1.321 833 S CA 0.111 58.259 58.200 -0.087 0.000 1.048 833 S CB 1.050 64.217 63.200 -0.056 0.000 0.844 833 S HN 0.733 nan 8.310 nan 0.000 0.512 834 S N 2.078 117.648 115.700 -0.216 0.000 2.383 834 S HA -0.153 4.318 4.470 0.002 0.000 0.229 834 S C 1.934 176.226 174.600 -0.513 0.000 1.030 834 S CA 1.387 59.309 58.200 -0.463 0.000 1.002 834 S CB -0.505 62.445 63.200 -0.416 0.000 0.829 834 S HN 0.799 nan 8.310 nan 0.000 0.467 835 R N 0.727 121.122 120.500 -0.175 0.000 2.083 835 R HA -0.081 4.261 4.340 0.002 0.000 0.237 835 R C 1.961 178.266 176.300 0.008 0.000 1.137 835 R CA 1.520 57.623 56.100 0.005 0.000 0.951 835 R CB -0.264 30.057 30.300 0.035 0.000 0.851 835 R HN 0.336 nan 8.270 nan 0.000 0.434 836 I N 0.891 121.434 120.570 -0.045 0.000 2.353 836 I HA -0.203 3.968 4.170 0.002 0.000 0.248 836 I C 2.340 178.437 176.117 -0.035 0.000 1.119 836 I CA 1.126 62.414 61.300 -0.021 0.000 1.417 836 I CB -1.003 36.981 38.000 -0.027 0.000 1.078 836 I HN 0.262 nan 8.210 nan 0.000 0.421 837 K N 1.086 121.410 120.400 -0.127 0.000 2.147 837 K HA -0.146 4.176 4.320 0.002 0.000 0.205 837 K C 2.221 178.802 176.600 -0.032 0.000 1.049 837 K CA 1.347 57.554 56.287 -0.135 0.000 0.936 837 K CB -0.111 32.236 32.500 -0.255 0.000 0.722 837 K HN 0.202 nan 8.250 nan 0.000 0.446 838 F N 0.825 120.780 119.950 0.008 0.000 2.206 838 F HA -0.103 4.426 4.527 0.003 0.000 0.298 838 F C 2.278 178.087 175.800 0.015 0.000 1.090 838 F CA 0.586 58.592 58.000 0.011 0.000 1.323 838 F CB 0.120 39.126 39.000 0.011 0.000 1.028 838 F HN -0.035 nan 8.300 nan 0.000 0.492 839 K N 0.673 121.189 120.400 0.193 0.000 2.026 839 K HA -0.147 4.174 4.320 0.002 0.000 0.208 839 K C 1.889 178.545 176.600 0.093 0.000 1.048 839 K CA 1.262 57.621 56.287 0.120 0.000 0.929 839 K CB -0.339 32.211 32.500 0.083 0.000 0.713 839 K HN 0.264 nan 8.250 nan 0.000 0.439 840 L N 0.621 121.886 121.223 0.069 0.000 2.046 840 L HA -0.175 4.166 4.340 0.002 0.000 0.208 840 L C 2.318 179.234 176.870 0.078 0.000 1.077 840 L CA 1.151 56.020 54.840 0.048 0.000 0.747 840 L CB -0.451 41.617 42.059 0.015 0.000 0.896 840 L HN 0.153 nan 8.230 nan 0.000 0.432 841 I N -0.101 120.527 120.570 0.097 0.000 2.493 841 I HA -0.246 3.925 4.170 0.002 0.000 0.254 841 I C 1.790 177.958 176.117 0.086 0.000 1.160 841 I CA 1.000 62.358 61.300 0.098 0.000 1.445 841 I CB -0.251 37.828 38.000 0.131 0.000 1.086 841 I HN 0.252 nan 8.210 nan 0.000 0.433 842 D N 0.602 121.057 120.400 0.092 0.000 2.183 842 D HA -0.063 4.578 4.640 0.002 0.000 0.205 842 D C 2.064 178.398 176.300 0.058 0.000 0.962 842 D CA 1.108 55.146 54.000 0.064 0.000 0.849 842 D CB -0.129 40.710 40.800 0.065 0.000 0.978 842 D HN 0.354 nan 8.370 nan 0.000 0.488 843 I N -0.371 120.258 120.570 0.098 0.000 2.439 843 I HA -0.074 4.097 4.170 0.002 0.000 0.251 843 I C 2.053 178.270 176.117 0.167 0.000 1.139 843 I CA 0.920 62.299 61.300 0.133 0.000 1.438 843 I CB -0.465 37.666 38.000 0.218 0.000 1.085 843 I HN -0.240 nan 8.210 nan 0.000 0.427 844 K N 1.567 122.097 120.400 0.216 0.000 2.097 844 K HA -0.225 4.097 4.320 0.002 0.000 0.206 844 K C 2.097 178.690 176.600 -0.012 0.000 1.049 844 K CA 1.891 58.287 56.287 0.181 0.000 0.933 844 K CB -0.154 32.442 32.500 0.161 0.000 0.717 844 K HN 0.659 nan 8.250 nan 0.000 0.442 845 E N -0.070 120.122 120.200 -0.013 0.000 2.158 845 E HA -0.132 4.219 4.350 0.002 0.000 0.191 845 E C 2.024 178.547 176.600 -0.128 0.000 0.982 845 E CA 0.315 56.692 56.400 -0.038 0.000 0.823 845 E CB -0.016 29.676 29.700 -0.013 0.000 0.766 845 E HN 0.108 nan 8.360 nan 0.000 0.468 846 L N 1.622 122.741 121.223 -0.173 0.000 2.046 846 L HA -0.120 4.221 4.340 0.002 0.000 0.208 846 L C 2.516 178.982 176.870 -0.673 0.000 1.077 846 L CA 2.015 56.676 54.840 -0.298 0.000 0.747 846 L CB -0.481 41.453 42.059 -0.207 0.000 0.896 846 L HN 0.065 nan 8.230 nan 0.000 0.432 847 R N -2.130 117.853 120.500 -0.861 0.000 2.080 847 R HA -0.142 4.199 4.340 0.002 0.000 0.222 847 R C 2.572 178.479 176.300 -0.654 0.000 1.107 847 R CA 1.296 56.650 56.100 -1.243 0.000 0.980 847 R CB -0.617 28.956 30.300 -1.211 0.000 0.879 847 R HN 0.581 nan 8.270 nan 0.000 0.439 848 H N -0.309 118.456 119.070 -0.507 0.000 2.355 848 H HA 0.001 4.558 4.556 0.002 0.000 0.303 848 H C 0.725 175.921 175.328 -0.220 0.000 1.061 848 H CA 1.653 57.507 56.048 -0.323 0.000 1.368 848 H CB 0.413 30.023 29.762 -0.253 0.000 1.412 848 H HN 0.290 nan 8.280 nan 0.000 0.523 849 D N 0.054 120.344 120.400 -0.184 0.000 2.269 849 D HA -0.034 4.607 4.640 0.002 0.000 0.220 849 D C 1.910 178.114 176.300 -0.161 0.000 0.962 849 D CA 0.443 54.344 54.000 -0.165 0.000 0.884 849 D CB 0.290 41.070 40.800 -0.034 0.000 1.023 849 D HN 0.161 nan 8.370 nan 0.000 0.484 850 K N 0.681 120.986 120.400 -0.160 0.000 2.400 850 K HA 0.030 4.351 4.320 0.002 0.000 0.194 850 K C 0.436 176.963 176.600 -0.121 0.000 1.033 850 K CA -0.066 56.150 56.287 -0.117 0.000 1.021 850 K CB -0.076 32.370 32.500 -0.089 0.000 0.808 850 K HN -0.043 nan 8.250 nan 0.000 0.505 851 N N 0.038 118.606 118.700 -0.220 0.000 2.735 851 N HA -0.207 4.534 4.740 0.002 0.000 0.248 851 N C -0.915 174.611 175.510 0.027 0.000 1.083 851 N CA 1.054 54.001 53.050 -0.172 0.000 0.703 851 N CB -1.352 37.105 38.487 -0.050 0.000 1.005 851 N HN 0.461 nan 8.380 nan 0.000 0.550 852 W N -6.154 115.142 121.300 -0.007 0.000 2.062 852 W HA -0.329 4.332 4.660 0.001 0.000 0.257 852 W C 0.894 177.421 176.519 0.014 0.000 1.024 852 W CA 0.883 58.237 57.345 0.015 0.000 0.471 852 W CB -2.278 27.196 29.460 0.023 0.000 2.039 852 W HN 0.618 nan 8.180 nan 0.000 1.321 853 N N 0.000 118.790 118.700 0.150 0.000 1.763 853 N HA 0.000 4.741 4.740 0.002 0.000 0.220 853 N CA 0.000 53.109 53.050 0.098 0.000 0.885 853 N CB 0.000 38.528 38.487 0.068 0.000 1.341 853 N HN 0.000 nan 8.380 nan 0.000 0.667