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_F DATA FIRST_RESID 577 DATA SEQUENCE NRWVPKXXXX XXXXXXXXXX KTELLDKDEV ERKMKSLLNK LTLEMFDAIS DATA SEQUENCE SEILAIANIS VWETNGETLK AVIEQIFLKA CDEPHWSSMY AQLCGKVVKE DATA SEQUENCE LNPDITDETX XXKTGPKLVL HYLVARCHAE FDKGWTDKLP XXXXXXXXXX DATA SEQUENCE XXXSEEYYAA ASAKRRGLGL VRFIGFLYRL NLLTGKMMFE CFRRLMKDLT DATA SEQUENCE DSPSEETLES VVELLNTVGE QFETDSXXXX XXXXXGSQLL DSLFGILDNI DATA SEQUENCE IQTAKISSRI KFKLIDIKEL RHDKNW 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 0.000 175.539 175.510 0.048 0.000 1.280 577 N CA 0.000 53.067 53.050 0.029 0.000 0.885 577 N CB 0.000 38.503 38.487 0.027 0.000 1.341 578 R N -0.672 119.861 120.500 0.055 0.000 2.837 578 R HA 0.529 4.870 4.340 0.002 0.000 0.271 578 R C -0.981 175.398 176.300 0.131 0.000 0.993 578 R CA -1.076 55.082 56.100 0.097 0.000 0.931 578 R CB 0.580 30.931 30.300 0.085 0.000 1.206 578 R HN 0.498 nan 8.270 nan 0.000 0.474 579 W N 2.161 123.462 121.300 0.002 0.000 2.251 579 W HA 0.280 4.942 4.660 0.003 0.000 0.327 579 W C -0.645 175.875 176.519 0.001 0.000 1.361 579 W CA 0.309 57.655 57.345 0.002 0.000 1.234 579 W CB 0.582 30.044 29.460 0.002 0.000 1.212 579 W HN 0.151 nan 8.180 nan 0.000 0.557 580 V N 8.912 128.416 119.914 -0.683 0.000 2.531 580 V HA 0.355 4.476 4.120 0.002 0.000 0.301 580 V C -1.674 173.782 176.094 -1.064 0.000 1.034 580 V CA -1.954 59.953 62.300 -0.653 0.000 0.865 580 V CB 1.449 33.076 31.823 -0.328 0.000 0.995 580 V HN 0.500 nan 8.190 nan 0.000 0.424 581 P HA 0.450 nan 4.420 nan 0.000 0.272 581 P C 0.093 177.187 177.300 -0.344 0.000 1.240 581 P CA -0.231 62.483 63.100 -0.644 0.000 0.791 581 P CB 0.426 31.960 31.700 -0.276 0.000 0.978 598 T N 0.157 114.671 114.554 -0.066 0.000 3.453 598 T HA -0.177 4.175 4.350 0.002 0.000 0.390 598 T C -0.159 174.467 174.700 -0.123 0.000 0.768 598 T CA 1.791 63.799 62.100 -0.153 0.000 1.922 598 T CB -1.849 66.971 68.868 -0.080 0.000 1.745 598 T HN 1.309 nan 8.240 nan 0.000 0.649 599 E N -0.493 119.622 120.200 -0.142 0.000 2.422 599 E HA 0.588 4.939 4.350 0.002 0.000 0.289 599 E C -1.476 175.080 176.600 -0.073 0.000 0.985 599 E CA -1.059 55.289 56.400 -0.087 0.000 0.812 599 E CB 1.405 31.087 29.700 -0.030 0.000 1.226 599 E HN 0.481 nan 8.360 nan 0.000 0.419 600 L N 5.009 126.194 121.223 -0.063 0.000 2.354 600 L HA 0.737 5.079 4.340 0.002 0.000 0.264 600 L C -1.933 174.933 176.870 -0.006 0.000 1.008 600 L CA -0.805 54.016 54.840 -0.031 0.000 0.819 600 L CB 1.373 43.398 42.059 -0.057 0.000 1.339 600 L HN 0.629 nan 8.230 nan 0.000 0.420 601 L N 3.007 124.239 121.223 0.016 0.000 2.438 601 L HA 0.409 4.751 4.340 0.002 0.000 0.270 601 L C -1.111 175.772 176.870 0.022 0.000 0.972 601 L CA -0.929 53.921 54.840 0.017 0.000 0.831 601 L CB 1.993 44.066 42.059 0.025 0.000 1.273 601 L HN 0.673 nan 8.230 nan 0.000 0.405 602 D N 1.701 122.109 120.400 0.014 0.000 2.360 602 D HA 0.101 4.742 4.640 0.002 0.000 0.242 602 D C 0.836 177.148 176.300 0.021 0.000 1.184 602 D CA -0.478 53.532 54.000 0.016 0.000 0.930 602 D CB 0.975 41.780 40.800 0.009 0.000 1.161 602 D HN 0.351 nan 8.370 nan 0.000 0.447 603 K N 0.045 120.459 120.400 0.022 0.000 2.044 603 K HA -0.337 3.984 4.320 0.002 0.000 0.224 603 K C 1.490 178.103 176.600 0.022 0.000 1.056 603 K CA 2.475 58.776 56.287 0.023 0.000 0.962 603 K CB -0.369 32.143 32.500 0.020 0.000 0.730 603 K HN 0.577 nan 8.250 nan 0.000 0.453 604 D N 0.343 120.754 120.400 0.019 0.000 2.106 604 D HA -0.172 4.469 4.640 0.002 0.000 0.191 604 D C 1.655 177.967 176.300 0.021 0.000 0.997 604 D CA 1.606 55.618 54.000 0.019 0.000 0.834 604 D CB 0.037 40.846 40.800 0.014 0.000 0.956 604 D HN 0.250 nan 8.370 nan 0.000 0.448 605 E N -0.813 119.397 120.200 0.016 0.000 2.267 605 E HA -0.117 4.234 4.350 0.002 0.000 0.197 605 E C 1.935 178.547 176.600 0.021 0.000 0.998 605 E CA 0.406 56.816 56.400 0.016 0.000 0.830 605 E CB 0.224 29.930 29.700 0.010 0.000 0.751 605 E HN 0.202 nan 8.360 nan 0.000 0.491 606 V N 0.520 120.449 119.914 0.025 0.000 3.174 606 V HA -0.092 4.029 4.120 0.002 0.000 0.254 606 V C 1.683 177.794 176.094 0.028 0.000 1.120 606 V CA 1.071 63.388 62.300 0.029 0.000 1.114 606 V CB 0.037 31.881 31.823 0.035 0.000 0.756 606 V HN 0.165 nan 8.190 nan 0.000 0.467 607 E N -0.244 119.972 120.200 0.027 0.000 2.230 607 E HA -0.056 4.295 4.350 0.002 0.000 0.192 607 E C 2.369 178.987 176.600 0.028 0.000 0.987 607 E CA 0.451 56.867 56.400 0.026 0.000 0.841 607 E CB 0.108 29.824 29.700 0.027 0.000 0.783 607 E HN 0.521 nan 8.360 nan 0.000 0.481 608 R N 0.741 121.260 120.500 0.032 0.000 2.062 608 R HA -0.002 4.339 4.340 0.002 0.000 0.226 608 R C 2.167 178.486 176.300 0.030 0.000 1.125 608 R CA 0.916 57.039 56.100 0.038 0.000 0.966 608 R CB -0.078 30.247 30.300 0.043 0.000 0.861 608 R HN -0.076 nan 8.270 nan 0.000 0.433 609 K N -0.011 120.404 120.400 0.024 0.000 2.147 609 K HA -0.057 4.265 4.320 0.002 0.000 0.205 609 K C 2.070 178.678 176.600 0.014 0.000 1.049 609 K CA 1.175 57.473 56.287 0.018 0.000 0.936 609 K CB 0.070 32.580 32.500 0.016 0.000 0.722 609 K HN 0.068 nan 8.250 nan 0.000 0.446 610 M N 0.622 120.232 119.600 0.017 0.000 2.236 610 M HA -0.085 4.396 4.480 0.002 0.000 0.266 610 M C 1.782 178.087 176.300 0.008 0.000 1.070 610 M CA 1.485 56.792 55.300 0.013 0.000 1.137 610 M CB -0.420 32.190 32.600 0.017 0.000 1.378 610 M HN 0.035 nan 8.290 nan 0.000 0.426 611 K N -0.464 119.943 120.400 0.012 0.000 2.032 611 K HA -0.156 4.165 4.320 0.002 0.000 0.209 611 K C 2.300 178.905 176.600 0.009 0.000 1.048 611 K CA 1.804 58.098 56.287 0.011 0.000 0.927 611 K CB -0.252 32.261 32.500 0.021 0.000 0.712 611 K HN 0.166 nan 8.250 nan 0.000 0.441 612 S N 0.833 116.541 115.700 0.012 0.000 2.368 612 S HA -0.063 4.408 4.470 0.002 0.000 0.225 612 S C 1.880 176.475 174.600 -0.007 0.000 1.030 612 S CA 0.949 59.153 58.200 0.007 0.000 0.999 612 S CB -0.112 63.096 63.200 0.013 0.000 0.844 612 S HN 0.192 nan 8.310 nan 0.000 0.459 613 L N 0.704 121.922 121.223 -0.008 0.000 2.156 613 L HA 0.044 4.386 4.340 0.002 0.000 0.208 613 L C 2.212 179.070 176.870 -0.020 0.000 1.095 613 L CA 0.753 55.579 54.840 -0.023 0.000 0.770 613 L CB -0.309 41.736 42.059 -0.024 0.000 0.914 613 L HN 0.323 nan 8.230 nan 0.000 0.439 614 L N -0.586 120.640 121.223 0.005 0.000 2.240 614 L HA -0.082 4.259 4.340 0.002 0.000 0.211 614 L C 2.031 178.925 176.870 0.040 0.000 1.106 614 L CA 0.479 55.349 54.840 0.052 0.000 0.793 614 L CB -0.410 41.665 42.059 0.027 0.000 0.927 614 L HN 0.322 nan 8.230 nan 0.000 0.446 615 N N 0.506 119.206 118.700 0.000 0.000 2.381 615 N HA -0.119 4.622 4.740 0.002 0.000 0.182 615 N C 1.435 176.895 175.510 -0.082 0.000 1.025 615 N CA 1.020 54.056 53.050 -0.024 0.000 0.888 615 N CB 0.074 38.555 38.487 -0.010 0.000 0.965 615 N HN 0.372 nan 8.380 nan 0.000 0.438 616 K N -0.029 120.322 120.400 -0.082 0.000 2.393 616 K HA 0.100 4.421 4.320 0.002 0.000 0.193 616 K C 0.101 176.608 176.600 -0.155 0.000 1.026 616 K CA -0.323 55.902 56.287 -0.104 0.000 1.064 616 K CB 0.375 32.833 32.500 -0.071 0.000 0.833 616 K HN -0.022 nan 8.250 nan 0.000 0.521 617 L N 2.896 124.010 121.223 -0.182 0.000 2.530 617 L HA 0.005 4.346 4.340 0.002 0.000 0.273 617 L C 0.057 176.710 176.870 -0.362 0.000 1.141 617 L CA 0.854 55.553 54.840 -0.234 0.000 0.905 617 L CB -0.105 41.833 42.059 -0.202 0.000 1.202 617 L HN 0.139 nan 8.230 nan 0.000 0.473 618 T N 1.191 115.605 114.554 -0.233 0.000 2.864 618 T HA 0.330 4.682 4.350 0.002 0.000 0.289 618 T C 0.695 175.364 174.700 -0.052 0.000 1.082 618 T CA -0.745 61.218 62.100 -0.229 0.000 1.009 618 T CB 0.915 69.681 68.868 -0.169 0.000 1.234 618 T HN 0.377 nan 8.240 nan 0.000 0.526 619 L N 0.811 122.005 121.223 -0.048 0.000 2.017 619 L HA 0.079 4.421 4.340 0.002 0.000 0.208 619 L C 2.597 179.482 176.870 0.026 0.000 1.073 619 L CA 2.262 57.094 54.840 -0.014 0.000 0.745 619 L CB -1.139 40.895 42.059 -0.042 0.000 0.894 619 L HN 0.995 nan 8.230 nan 0.000 0.432 620 E N -0.936 119.268 120.200 0.007 0.000 2.033 620 E HA -0.246 4.105 4.350 0.002 0.000 0.199 620 E C 1.456 178.075 176.600 0.032 0.000 1.011 620 E CA 1.505 57.912 56.400 0.012 0.000 0.815 620 E CB -0.077 29.623 29.700 -0.001 0.000 0.755 620 E HN 0.341 nan 8.360 nan 0.000 0.451 621 M N 0.633 120.243 119.600 0.018 0.000 2.608 621 M HA 0.071 4.552 4.480 0.002 0.000 0.224 621 M C 0.946 177.258 176.300 0.020 0.000 1.204 621 M CA 0.138 55.441 55.300 0.006 0.000 0.984 621 M CB -0.704 31.876 32.600 -0.034 0.000 1.691 621 M HN 0.174 nan 8.290 nan 0.000 0.469 622 F N 1.970 121.876 119.950 -0.072 0.000 2.060 622 F HA -0.190 4.339 4.527 0.002 0.000 0.295 622 F C 1.832 177.604 175.800 -0.046 0.000 1.120 622 F CA 1.931 59.887 58.000 -0.073 0.000 1.205 622 F CB 0.088 39.040 39.000 -0.080 0.000 0.986 622 F HN 0.223 nan 8.300 nan 0.000 0.470 623 D N 0.578 121.118 120.400 0.234 0.000 2.123 623 D HA -0.194 4.448 4.640 0.002 0.000 0.196 623 D C 2.328 178.614 176.300 -0.025 0.000 0.992 623 D CA 1.506 55.577 54.000 0.119 0.000 0.833 623 D CB -0.656 40.228 40.800 0.139 0.000 0.954 623 D HN 0.408 nan 8.370 nan 0.000 0.455 624 A N 0.630 123.437 122.820 -0.023 0.000 1.933 624 A HA -0.121 4.201 4.320 0.002 0.000 0.218 624 A C 2.311 179.844 177.584 -0.086 0.000 1.175 624 A CA 0.946 52.958 52.037 -0.042 0.000 0.628 624 A CB -0.482 18.503 19.000 -0.026 0.000 0.814 624 A HN 0.202 nan 8.150 nan 0.000 0.444 625 I N -0.114 120.369 120.570 -0.145 0.000 3.035 625 I HA -0.100 4.071 4.170 0.002 0.000 0.271 625 I C 2.421 178.392 176.117 -0.243 0.000 1.190 625 I CA 0.999 62.197 61.300 -0.171 0.000 1.472 625 I CB 0.123 38.028 38.000 -0.160 0.000 1.116 625 I HN 0.458 nan 8.210 nan 0.000 0.443 626 S N -0.339 115.115 115.700 -0.410 0.000 2.489 626 S HA -0.109 4.362 4.470 0.002 0.000 0.228 626 S C 2.043 176.532 174.600 -0.185 0.000 0.995 626 S CA 0.885 58.842 58.200 -0.404 0.000 0.934 626 S CB -0.345 62.399 63.200 -0.760 0.000 0.771 626 S HN 0.484 nan 8.310 nan 0.000 0.522 627 S N 1.836 117.456 115.700 -0.134 0.000 2.406 627 S HA 0.014 4.485 4.470 0.002 0.000 0.224 627 S C 1.748 176.319 174.600 -0.047 0.000 1.030 627 S CA 0.489 58.651 58.200 -0.063 0.000 0.958 627 S CB -0.492 62.684 63.200 -0.038 0.000 0.811 627 S HN 0.625 nan 8.310 nan 0.000 0.489 628 E N 1.002 121.167 120.200 -0.058 0.000 2.107 628 E HA 0.040 4.391 4.350 0.002 0.000 0.191 628 E C 1.994 178.577 176.600 -0.029 0.000 0.982 628 E CA 1.082 57.461 56.400 -0.036 0.000 0.809 628 E CB -0.302 29.376 29.700 -0.037 0.000 0.756 628 E HN 0.587 nan 8.360 nan 0.000 0.459 629 I N 1.131 121.673 120.570 -0.047 0.000 2.614 629 I HA -0.219 3.953 4.170 0.002 0.000 0.258 629 I C 2.361 178.474 176.117 -0.007 0.000 1.189 629 I CA 0.457 61.742 61.300 -0.026 0.000 1.462 629 I CB -0.013 37.964 38.000 -0.038 0.000 1.092 629 I HN 0.095 nan 8.210 nan 0.000 0.442 630 L N 0.609 121.823 121.223 -0.016 0.000 2.341 630 L HA 0.136 4.478 4.340 0.002 0.000 0.214 630 L C 2.362 179.237 176.870 0.009 0.000 1.115 630 L CA 1.399 56.238 54.840 -0.002 0.000 0.820 630 L CB -0.435 41.619 42.059 -0.008 0.000 0.944 630 L HN 0.085 nan 8.230 nan 0.000 0.452 631 A N -0.314 122.512 122.820 0.010 0.000 2.014 631 A HA -0.016 4.305 4.320 0.002 0.000 0.218 631 A C 2.190 179.798 177.584 0.039 0.000 1.163 631 A CA 1.523 53.576 52.037 0.026 0.000 0.652 631 A CB -0.631 18.383 19.000 0.023 0.000 0.808 631 A HN 0.478 nan 8.150 nan 0.000 0.449 632 I N -0.532 120.057 120.570 0.032 0.000 2.333 632 I HA -0.183 3.989 4.170 0.002 0.000 0.246 632 I C 2.928 179.074 176.117 0.050 0.000 1.106 632 I CA 0.921 62.245 61.300 0.042 0.000 1.411 632 I CB -0.350 37.669 38.000 0.032 0.000 1.082 632 I HN 0.351 nan 8.210 nan 0.000 0.420 633 A N 0.990 123.834 122.820 0.040 0.000 1.902 633 A HA -0.209 4.112 4.320 0.002 0.000 0.217 633 A C 1.961 179.564 177.584 0.032 0.000 1.181 633 A CA 1.774 53.835 52.037 0.040 0.000 0.623 633 A CB -0.631 18.388 19.000 0.031 0.000 0.818 633 A HN 0.371 nan 8.150 nan 0.000 0.443 634 N N -0.008 118.708 118.700 0.027 0.000 2.453 634 N HA -0.029 4.713 4.740 0.002 0.000 0.183 634 N C 1.343 176.878 175.510 0.042 0.000 1.041 634 N CA 0.621 53.679 53.050 0.014 0.000 0.900 634 N CB -0.501 37.993 38.487 0.012 0.000 0.961 634 N HN 0.573 nan 8.380 nan 0.000 0.443 635 I N 0.072 120.700 120.570 0.098 0.000 2.479 635 I HA -0.260 3.911 4.170 0.002 0.000 0.258 635 I C 1.514 177.735 176.117 0.173 0.000 1.165 635 I CA 0.798 62.212 61.300 0.190 0.000 1.422 635 I CB -0.114 37.980 38.000 0.158 0.000 1.087 635 I HN 0.032 nan 8.210 nan 0.000 0.441 636 S N -0.023 115.721 115.700 0.072 0.000 2.595 636 S HA -0.088 4.383 4.470 0.002 0.000 0.235 636 S C 2.027 176.605 174.600 -0.037 0.000 0.974 636 S CA 0.901 59.128 58.200 0.045 0.000 0.942 636 S CB -0.254 62.967 63.200 0.033 0.000 0.766 636 S HN 0.540 nan 8.310 nan 0.000 0.536 637 V N -1.193 118.618 119.914 -0.172 0.000 2.490 637 V HA -0.046 4.075 4.120 0.002 0.000 0.250 637 V C 1.122 176.968 176.094 -0.413 0.000 1.061 637 V CA 1.148 63.212 62.300 -0.394 0.000 1.064 637 V CB -0.812 30.588 31.823 -0.705 0.000 0.670 637 V HN 0.698 nan 8.190 nan 0.000 0.461 638 W N 1.119 122.425 121.300 0.011 0.000 3.364 638 W HA 0.521 5.182 4.660 0.002 0.000 0.397 638 W C 0.741 177.270 176.519 0.016 0.000 1.107 638 W CA -0.577 56.775 57.345 0.011 0.000 1.892 638 W CB -0.127 29.339 29.460 0.010 0.000 1.027 638 W HN 0.335 nan 8.180 nan 0.000 0.761 639 E N -1.327 118.960 120.200 0.144 0.000 2.450 639 E HA 0.403 4.754 4.350 0.002 0.000 0.272 639 E C 0.175 176.816 176.600 0.068 0.000 0.967 639 E CA -0.568 55.898 56.400 0.111 0.000 0.818 639 E CB 2.046 31.809 29.700 0.106 0.000 1.401 639 E HN -0.316 nan 8.360 nan 0.000 0.450 640 T N -0.417 114.176 114.554 0.065 0.000 2.964 640 T HA 0.113 4.464 4.350 0.002 0.000 0.250 640 T C 0.475 175.208 174.700 0.055 0.000 0.982 640 T CA -0.028 62.102 62.100 0.050 0.000 0.959 640 T CB 0.179 69.075 68.868 0.047 0.000 1.141 640 T HN 0.214 nan 8.240 nan 0.000 0.494 641 N N 0.978 119.718 118.700 0.067 0.000 2.351 641 N HA 0.261 5.002 4.740 0.002 0.000 0.254 641 N C 1.046 176.628 175.510 0.119 0.000 1.241 641 N CA 0.290 53.388 53.050 0.079 0.000 0.883 641 N CB 0.954 39.476 38.487 0.058 0.000 1.202 641 N HN 0.430 nan 8.380 nan 0.000 0.512 642 G N 2.322 111.201 108.800 0.131 0.000 2.296 642 G HA2 -0.351 3.610 3.960 0.002 0.000 0.282 642 G HA3 -0.351 3.610 3.960 0.002 0.000 0.282 642 G C 1.130 176.146 174.900 0.194 0.000 1.014 642 G CA 0.993 46.205 45.100 0.186 0.000 0.812 642 G HN 0.567 nan 8.290 nan 0.000 0.508 643 E N -1.058 119.217 120.200 0.124 0.000 2.204 643 E HA -0.131 4.220 4.350 0.002 0.000 0.195 643 E C 1.941 178.599 176.600 0.097 0.000 0.990 643 E CA 1.600 58.056 56.400 0.094 0.000 0.821 643 E CB -0.587 29.152 29.700 0.066 0.000 0.750 643 E HN 0.421 nan 8.360 nan 0.000 0.477 644 T N 1.376 115.992 114.554 0.104 0.000 2.937 644 T HA -0.003 4.348 4.350 0.002 0.000 0.260 644 T C 1.746 176.511 174.700 0.108 0.000 1.051 644 T CA 0.615 62.770 62.100 0.092 0.000 1.141 644 T CB -0.132 68.789 68.868 0.088 0.000 0.879 644 T HN 0.071 nan 8.240 nan 0.000 0.459 645 L N 1.542 122.846 121.223 0.134 0.000 2.056 645 L HA 0.076 4.417 4.340 0.002 0.000 0.207 645 L C 2.087 179.113 176.870 0.260 0.000 1.078 645 L CA 1.837 56.771 54.840 0.156 0.000 0.749 645 L CB -0.486 41.631 42.059 0.098 0.000 0.901 645 L HN 0.033 nan 8.230 nan 0.000 0.433 646 K N -0.327 120.271 120.400 0.331 0.000 2.103 646 K HA -0.133 4.188 4.320 0.002 0.000 0.207 646 K C 2.058 178.716 176.600 0.096 0.000 1.048 646 K CA 1.401 57.801 56.287 0.190 0.000 0.930 646 K CB -0.383 32.118 32.500 0.002 0.000 0.716 646 K HN 0.522 nan 8.250 nan 0.000 0.444 647 A N 0.701 123.575 122.820 0.091 0.000 1.929 647 A HA -0.070 4.251 4.320 0.002 0.000 0.216 647 A C 2.322 179.947 177.584 0.068 0.000 1.176 647 A CA 1.009 53.081 52.037 0.059 0.000 0.628 647 A CB -0.400 18.632 19.000 0.053 0.000 0.816 647 A HN 0.057 nan 8.150 nan 0.000 0.444 648 V N 0.602 120.570 119.914 0.090 0.000 2.307 648 V HA -0.227 3.895 4.120 0.002 0.000 0.245 648 V C 2.422 178.589 176.094 0.121 0.000 1.045 648 V CA 1.780 64.135 62.300 0.091 0.000 1.024 648 V CB -0.631 31.246 31.823 0.089 0.000 0.651 648 V HN 0.501 nan 8.190 nan 0.000 0.449 649 I N 0.255 120.922 120.570 0.161 0.000 2.194 649 I HA -0.266 3.906 4.170 0.002 0.000 0.246 649 I C 2.515 178.750 176.117 0.196 0.000 1.093 649 I CA 1.729 63.160 61.300 0.217 0.000 1.355 649 I CB -1.312 36.816 38.000 0.212 0.000 1.046 649 I HN 0.520 nan 8.210 nan 0.000 0.413 650 E N 0.382 120.631 120.200 0.080 0.000 2.150 650 E HA -0.227 4.124 4.350 0.002 0.000 0.193 650 E C 2.080 178.727 176.600 0.079 0.000 0.985 650 E CA 0.952 57.368 56.400 0.028 0.000 0.814 650 E CB 0.086 29.780 29.700 -0.011 0.000 0.752 650 E HN 0.581 nan 8.360 nan 0.000 0.466 651 Q N -0.109 119.732 119.800 0.068 0.000 2.245 651 Q HA -0.011 4.330 4.340 0.002 0.000 0.201 651 Q C 2.234 178.226 176.000 -0.013 0.000 0.955 651 Q CA 0.662 56.481 55.803 0.026 0.000 0.870 651 Q CB 0.204 28.953 28.738 0.019 0.000 0.945 651 Q HN 0.397 nan 8.270 nan 0.000 0.461 652 I N -0.296 120.300 120.570 0.044 0.000 2.315 652 I HA -0.230 3.942 4.170 0.002 0.000 0.248 652 I C 1.638 177.631 176.117 -0.207 0.000 1.117 652 I CA 1.129 62.393 61.300 -0.060 0.000 1.404 652 I CB -0.156 37.907 38.000 0.105 0.000 1.071 652 I HN 0.154 nan 8.210 nan 0.000 0.419 653 F N 0.809 120.650 119.950 -0.182 0.000 2.146 653 F HA -0.183 4.346 4.527 0.003 0.000 0.298 653 F C 2.345 177.975 175.800 -0.285 0.000 1.096 653 F CA 1.201 59.056 58.000 -0.241 0.000 1.275 653 F CB -0.249 38.752 39.000 0.002 0.000 1.008 653 F HN -0.074 nan 8.300 nan 0.000 0.480 654 L N -0.406 120.817 121.223 -0.001 0.000 2.042 654 L HA -0.243 4.098 4.340 0.002 0.000 0.210 654 L C 2.568 179.333 176.870 -0.176 0.000 1.076 654 L CA 1.154 55.956 54.840 -0.064 0.000 0.749 654 L CB -0.622 41.419 42.059 -0.030 0.000 0.893 654 L HN 0.013 nan 8.230 nan 0.000 0.432 655 K N 0.327 120.556 120.400 -0.286 0.000 2.025 655 K HA -0.109 4.212 4.320 0.002 0.000 0.207 655 K C 2.175 178.438 176.600 -0.562 0.000 1.049 655 K CA 1.578 57.614 56.287 -0.419 0.000 0.933 655 K CB -0.310 31.827 32.500 -0.605 0.000 0.714 655 K HN 0.268 nan 8.250 nan 0.000 0.438 656 A N 0.584 122.910 122.820 -0.824 0.000 1.933 656 A HA -0.183 4.138 4.320 0.002 0.000 0.218 656 A C 2.594 179.938 177.584 -0.400 0.000 1.175 656 A CA 1.770 53.334 52.037 -0.788 0.000 0.628 656 A CB -0.923 17.059 19.000 -1.696 0.000 0.814 656 A HN 0.449 nan 8.150 nan 0.000 0.444 657 C N -0.381 118.708 119.300 -0.352 0.000 2.432 657 C HA -0.021 4.440 4.460 0.002 0.000 0.282 657 C C 1.775 176.695 174.990 -0.118 0.000 1.388 657 C CA 0.912 59.824 59.018 -0.177 0.000 1.777 657 C CB -0.919 26.750 27.740 -0.120 0.000 1.882 657 C HN 0.564 nan 8.230 nan 0.000 0.520 658 D N -0.029 120.308 120.400 -0.105 0.000 2.389 658 D HA 0.032 4.674 4.640 0.002 0.000 0.206 658 D C 0.668 176.970 176.300 0.004 0.000 1.055 658 D CA 0.553 54.521 54.000 -0.053 0.000 0.856 658 D CB -0.053 40.720 40.800 -0.045 0.000 0.957 658 D HN 0.606 nan 8.370 nan 0.000 0.509 659 E N 0.674 120.906 120.200 0.053 0.000 4.052 659 E HA 0.139 4.490 4.350 0.002 0.000 0.219 659 E C -1.972 174.740 176.600 0.186 0.000 1.166 659 E CA -1.327 55.182 56.400 0.181 0.000 1.338 659 E CB 1.542 31.520 29.700 0.464 0.000 1.212 659 E HN -0.046 nan 8.360 nan 0.000 0.432 660 P HA -0.241 nan 4.420 nan 0.000 0.217 660 P C 1.121 178.469 177.300 0.080 0.000 1.151 660 P CA 1.283 64.437 63.100 0.091 0.000 0.849 660 P CB 0.125 31.846 31.700 0.034 0.000 0.787 661 H N -2.181 116.785 119.070 -0.173 0.000 2.457 661 H HA -0.132 4.425 4.556 0.001 0.000 0.297 661 H C 0.905 176.001 175.328 -0.386 0.000 1.092 661 H CA 1.485 57.306 56.048 -0.378 0.000 1.309 661 H CB -0.302 29.019 29.762 -0.734 0.000 1.382 661 H HN 0.212 nan 8.280 nan 0.000 0.535 662 W N -0.593 120.739 121.300 0.054 0.000 3.132 662 W HA 0.310 4.971 4.660 0.000 0.000 0.364 662 W C 1.958 178.448 176.519 -0.049 0.000 1.129 662 W CA 0.036 57.307 57.345 -0.124 0.000 1.815 662 W CB -0.371 28.936 29.460 -0.256 0.000 1.099 662 W HN 0.127 nan 8.180 nan 0.000 0.605 663 S N 1.052 116.942 115.700 0.317 0.000 2.409 663 S HA -0.254 4.217 4.470 0.002 0.000 0.237 663 S C 2.093 176.871 174.600 0.296 0.000 1.060 663 S CA 2.658 61.129 58.200 0.451 0.000 1.052 663 S CB -0.104 63.467 63.200 0.619 0.000 0.871 663 S HN 0.383 nan 8.310 nan 0.000 0.465 664 S N -0.078 115.452 115.700 -0.283 0.000 2.458 664 S HA 0.158 4.629 4.470 0.002 0.000 0.223 664 S C 1.757 176.196 174.600 -0.268 0.000 1.019 664 S CA 0.578 58.340 58.200 -0.731 0.000 0.937 664 S CB -0.278 62.024 63.200 -1.498 0.000 0.788 664 S HN 0.555 nan 8.310 nan 0.000 0.511 665 M N -0.068 119.428 119.600 -0.172 0.000 2.200 665 M HA 0.017 4.499 4.480 0.002 0.000 0.265 665 M C 1.453 177.792 176.300 0.065 0.000 1.066 665 M CA 1.428 56.664 55.300 -0.107 0.000 1.127 665 M CB -0.200 32.289 32.600 -0.185 0.000 1.379 665 M HN 0.332 nan 8.290 nan 0.000 0.420 666 Y N 0.271 120.677 120.300 0.176 0.000 2.242 666 Y HA -0.031 4.520 4.550 0.003 0.000 0.291 666 Y C 2.673 178.762 175.900 0.316 0.000 1.137 666 Y CA 1.302 59.519 58.100 0.195 0.000 1.181 666 Y CB -1.231 37.271 38.460 0.070 0.000 0.989 666 Y HN 0.355 nan 8.280 nan 0.000 0.527 667 A N -0.288 122.838 122.820 0.510 0.000 2.019 667 A HA -0.247 4.074 4.320 0.002 0.000 0.219 667 A C 2.116 179.801 177.584 0.167 0.000 1.164 667 A CA 1.748 53.953 52.037 0.280 0.000 0.644 667 A CB -0.592 18.481 19.000 0.123 0.000 0.805 667 A HN 0.541 nan 8.150 nan 0.000 0.449 668 Q N -1.383 118.512 119.800 0.158 0.000 2.123 668 Q HA -0.060 4.281 4.340 0.002 0.000 0.199 668 Q C 2.015 178.207 176.000 0.321 0.000 0.966 668 Q CA 1.066 56.961 55.803 0.154 0.000 0.845 668 Q CB -0.214 28.522 28.738 -0.003 0.000 0.907 668 Q HN 0.580 nan 8.270 nan 0.000 0.439 669 L N 0.265 121.721 121.223 0.389 0.000 2.079 669 L HA -0.216 4.125 4.340 0.002 0.000 0.210 669 L C 2.025 179.013 176.870 0.197 0.000 1.081 669 L CA 1.747 56.744 54.840 0.262 0.000 0.752 669 L CB -0.686 41.489 42.059 0.194 0.000 0.896 669 L HN 0.278 nan 8.230 nan 0.000 0.433 670 C N -0.317 119.117 119.300 0.223 0.000 2.453 670 C HA -0.034 4.427 4.460 0.002 0.000 0.277 670 C C 2.798 177.870 174.990 0.137 0.000 1.262 670 C CA 0.620 59.753 59.018 0.192 0.000 1.718 670 C CB -1.904 25.969 27.740 0.222 0.000 2.031 670 C HN 0.743 nan 8.230 nan 0.000 0.480 671 G N -0.009 108.864 108.800 0.122 0.000 2.475 671 G HA2 -0.298 3.663 3.960 0.002 0.000 0.220 671 G HA3 -0.298 3.663 3.960 0.002 0.000 0.220 671 G C 1.696 176.651 174.900 0.091 0.000 1.125 671 G CA 1.103 46.256 45.100 0.088 0.000 0.755 671 G HN 0.631 nan 8.290 nan 0.000 0.565 672 K N -0.078 120.397 120.400 0.124 0.000 2.167 672 K HA 0.061 4.382 4.320 0.002 0.000 0.203 672 K C 2.523 179.162 176.600 0.065 0.000 1.052 672 K CA 0.712 57.063 56.287 0.105 0.000 0.956 672 K CB -0.038 32.543 32.500 0.135 0.000 0.735 672 K HN 0.244 nan 8.250 nan 0.000 0.451 673 V N 0.680 120.635 119.914 0.068 0.000 2.453 673 V HA -0.172 3.950 4.120 0.002 0.000 0.247 673 V C 2.248 178.362 176.094 0.032 0.000 1.048 673 V CA 1.095 63.424 62.300 0.047 0.000 1.049 673 V CB 0.039 31.901 31.823 0.065 0.000 0.672 673 V HN 0.080 nan 8.190 nan 0.000 0.457 674 V N -0.021 119.920 119.914 0.045 0.000 2.427 674 V HA -0.252 3.870 4.120 0.002 0.000 0.248 674 V C 2.402 178.507 176.094 0.018 0.000 1.051 674 V CA 2.296 64.614 62.300 0.030 0.000 1.048 674 V CB -0.514 31.336 31.823 0.044 0.000 0.666 674 V HN 0.536 nan 8.190 nan 0.000 0.456 675 K N -0.177 120.239 120.400 0.026 0.000 2.116 675 K HA -0.059 4.263 4.320 0.002 0.000 0.203 675 K C 1.660 178.267 176.600 0.011 0.000 1.052 675 K CA 1.185 57.484 56.287 0.019 0.000 0.952 675 K CB 0.117 32.633 32.500 0.027 0.000 0.729 675 K HN 0.528 nan 8.250 nan 0.000 0.446 676 E N 0.566 120.775 120.200 0.014 0.000 2.501 676 E HA 0.033 4.384 4.350 0.002 0.000 0.201 676 E C -0.451 176.147 176.600 -0.004 0.000 1.016 676 E CA -0.368 56.036 56.400 0.007 0.000 0.920 676 E CB 0.452 30.161 29.700 0.015 0.000 1.023 676 E HN 0.087 nan 8.360 nan 0.000 0.474 677 L N 2.374 123.590 121.223 -0.011 0.000 2.514 677 L HA 0.021 4.362 4.340 0.002 0.000 0.280 677 L C 0.195 177.043 176.870 -0.036 0.000 1.223 677 L CA 0.090 54.913 54.840 -0.027 0.000 0.864 677 L CB 0.319 42.350 42.059 -0.045 0.000 1.118 677 L HN -0.094 nan 8.230 nan 0.000 0.494 678 N N 5.196 123.869 118.700 -0.045 0.000 2.440 678 N HA 0.084 4.826 4.740 0.002 0.000 0.265 678 N C -1.992 173.478 175.510 -0.067 0.000 1.239 678 N CA -1.415 51.600 53.050 -0.057 0.000 0.909 678 N CB 0.935 39.377 38.487 -0.075 0.000 1.066 678 N HN 0.381 nan 8.380 nan 0.000 0.474 679 P HA -0.004 nan 4.420 nan 0.000 0.223 679 P C 0.122 177.380 177.300 -0.069 0.000 1.151 679 P CA 0.736 63.802 63.100 -0.057 0.000 0.787 679 P CB 0.314 31.989 31.700 -0.043 0.000 0.788 680 D N -0.501 119.848 120.400 -0.086 0.000 2.378 680 D HA -0.029 4.612 4.640 0.002 0.000 0.222 680 D C 0.834 177.066 176.300 -0.115 0.000 0.980 680 D CA 0.594 54.532 54.000 -0.104 0.000 0.907 680 D CB -0.256 40.462 40.800 -0.136 0.000 0.899 680 D HN 0.270 nan 8.370 nan 0.000 0.527 681 I N 1.070 121.576 120.570 -0.108 0.000 2.441 681 I HA 0.069 4.240 4.170 0.002 0.000 0.287 681 I C 0.732 176.803 176.117 -0.077 0.000 1.049 681 I CA -0.042 61.194 61.300 -0.106 0.000 1.381 681 I CB 1.160 39.096 38.000 -0.107 0.000 1.409 681 I HN -0.156 nan 8.210 nan 0.000 0.523 682 T N 1.119 115.639 114.554 -0.057 0.000 2.900 682 T HA 0.518 4.869 4.350 0.002 0.000 0.295 682 T C -1.123 173.581 174.700 0.008 0.000 1.044 682 T CA -0.870 61.214 62.100 -0.027 0.000 0.995 682 T CB 2.310 71.162 68.868 -0.026 0.000 1.072 682 T HN 0.505 nan 8.240 nan 0.000 0.473 683 D N 0.536 120.957 120.400 0.035 0.000 2.686 683 D HA 0.481 5.122 4.640 0.002 0.000 0.249 683 D C 1.020 177.357 176.300 0.062 0.000 1.260 683 D CA -0.082 53.968 54.000 0.082 0.000 0.910 683 D CB 1.614 42.522 40.800 0.181 0.000 1.323 683 D HN 0.747 nan 8.370 nan 0.000 0.561 684 E N 2.095 122.324 120.200 0.049 0.000 2.331 684 E HA -0.022 4.329 4.350 0.002 0.000 0.199 684 E C 1.092 177.709 176.600 0.028 0.000 1.008 684 E CA 1.642 58.061 56.400 0.031 0.000 0.843 684 E CB -0.671 29.045 29.700 0.027 0.000 0.761 684 E HN 0.623 nan 8.360 nan 0.000 0.507 690 T N -1.280 113.257 114.554 -0.029 0.000 2.843 690 T HA 0.807 5.158 4.350 0.002 0.000 0.302 690 T C 0.657 175.327 174.700 -0.048 0.000 1.232 690 T CA 0.106 62.179 62.100 -0.045 0.000 1.009 690 T CB 2.061 70.904 68.868 -0.042 0.000 1.254 690 T HN 0.862 nan 8.240 nan 0.000 0.504 691 G N 2.213 110.974 108.800 -0.065 0.000 2.596 691 G HA2 -0.222 3.739 3.960 0.002 0.000 0.304 691 G HA3 -0.222 3.739 3.960 0.002 0.000 0.304 691 G C -1.787 173.079 174.900 -0.056 0.000 1.189 691 G CA 0.454 45.519 45.100 -0.058 0.000 0.986 691 G HN 0.814 nan 8.290 nan 0.000 0.548 692 P HA 0.071 nan 4.420 nan 0.000 0.216 692 P C 1.699 178.999 177.300 0.001 0.000 1.153 692 P CA 2.029 65.122 63.100 -0.013 0.000 0.844 692 P CB -0.139 31.560 31.700 -0.001 0.000 0.787 693 K N -1.005 119.398 120.400 0.006 0.000 2.362 693 K HA -0.076 4.245 4.320 0.002 0.000 0.200 693 K C 1.839 178.470 176.600 0.052 0.000 1.046 693 K CA 0.658 56.964 56.287 0.032 0.000 0.952 693 K CB -0.614 31.900 32.500 0.023 0.000 0.753 693 K HN 0.097 nan 8.250 nan 0.000 0.466 694 L N 0.757 121.978 121.223 -0.003 0.000 2.068 694 L HA -0.102 4.240 4.340 0.002 0.000 0.204 694 L C 1.980 178.801 176.870 -0.082 0.000 1.076 694 L CA 1.412 56.231 54.840 -0.036 0.000 0.753 694 L CB -0.275 41.691 42.059 -0.156 0.000 0.910 694 L HN -0.159 nan 8.230 nan 0.000 0.439 695 V N -0.322 119.510 119.914 -0.136 0.000 2.515 695 V HA -0.271 3.850 4.120 0.002 0.000 0.250 695 V C 2.592 178.744 176.094 0.096 0.000 1.058 695 V CA 1.702 63.948 62.300 -0.091 0.000 1.064 695 V CB -0.651 31.142 31.823 -0.049 0.000 0.675 695 V HN 0.399 nan 8.190 nan 0.000 0.461 696 L N -0.343 120.941 121.223 0.101 0.000 2.017 696 L HA -0.227 4.114 4.340 0.002 0.000 0.208 696 L C 2.702 179.677 176.870 0.175 0.000 1.073 696 L CA 2.149 57.065 54.840 0.127 0.000 0.745 696 L CB -0.850 41.272 42.059 0.104 0.000 0.894 696 L HN 0.480 nan 8.230 nan 0.000 0.432 697 H N -0.977 118.182 119.070 0.148 0.000 2.387 697 H HA -0.213 4.344 4.556 0.002 0.000 0.299 697 H C 2.259 177.739 175.328 0.252 0.000 1.090 697 H CA 1.807 57.965 56.048 0.183 0.000 1.332 697 H CB 0.036 29.906 29.762 0.180 0.000 1.386 697 H HN 0.241 nan 8.280 nan 0.000 0.516 698 Y N 1.160 121.434 120.300 -0.044 0.000 2.128 698 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 698 Y C 3.017 178.845 175.900 -0.121 0.000 1.154 698 Y CA 1.132 59.178 58.100 -0.091 0.000 1.149 698 Y CB -0.758 37.715 38.460 0.022 0.000 0.976 698 Y HN 0.147 nan 8.280 nan 0.000 0.505 699 L N -1.242 120.069 121.223 0.146 0.000 1.989 699 L HA -0.261 4.080 4.340 0.002 0.000 0.211 699 L C 2.327 179.203 176.870 0.010 0.000 1.071 699 L CA 1.478 56.398 54.840 0.134 0.000 0.749 699 L CB -1.178 41.014 42.059 0.222 0.000 0.890 699 L HN 0.053 nan 8.230 nan 0.000 0.431 700 V N 0.270 120.178 119.914 -0.010 0.000 2.231 700 V HA -0.348 3.773 4.120 0.002 0.000 0.248 700 V C 2.823 178.865 176.094 -0.088 0.000 1.054 700 V CA 1.993 64.259 62.300 -0.057 0.000 1.015 700 V CB -1.357 30.468 31.823 0.003 0.000 0.638 700 V HN 0.512 nan 8.190 nan 0.000 0.444 701 A N 0.425 123.142 122.820 -0.171 0.000 1.948 701 A HA -0.306 4.015 4.320 0.002 0.000 0.220 701 A C 2.327 179.832 177.584 -0.133 0.000 1.177 701 A CA 2.509 54.453 52.037 -0.155 0.000 0.636 701 A CB -0.589 18.189 19.000 -0.370 0.000 0.815 701 A HN 0.493 nan 8.150 nan 0.000 0.449 702 R N -0.413 119.931 120.500 -0.260 0.000 2.193 702 R HA -0.010 4.331 4.340 0.002 0.000 0.213 702 R C 1.746 177.823 176.300 -0.372 0.000 1.055 702 R CA 1.836 57.696 56.100 -0.400 0.000 0.995 702 R CB -1.372 28.511 30.300 -0.695 0.000 0.893 702 R HN 0.552 nan 8.270 nan 0.000 0.459 703 C N -0.429 118.741 119.300 -0.217 0.000 2.466 703 C HA 0.053 4.515 4.460 0.002 0.000 0.278 703 C C 2.353 177.390 174.990 0.077 0.000 1.288 703 C CA 0.364 59.401 59.018 0.033 0.000 1.722 703 C CB -1.049 26.714 27.740 0.038 0.000 2.017 703 C HN 0.525 nan 8.230 nan 0.000 0.488 704 H N 1.197 120.289 119.070 0.037 0.000 2.352 704 H HA -0.103 4.455 4.556 0.002 0.000 0.299 704 H C 2.438 177.830 175.328 0.107 0.000 1.097 704 H CA 2.068 58.161 56.048 0.075 0.000 1.311 704 H CB -0.688 29.080 29.762 0.009 0.000 1.377 704 H HN 0.499 nan 8.280 nan 0.000 0.504 705 A N 1.442 124.356 122.820 0.157 0.000 1.858 705 A HA -0.156 4.165 4.320 0.002 0.000 0.216 705 A C 2.318 179.972 177.584 0.116 0.000 1.190 705 A CA 1.638 53.728 52.037 0.087 0.000 0.617 705 A CB -0.174 18.824 19.000 -0.004 0.000 0.827 705 A HN 0.322 nan 8.150 nan 0.000 0.443 706 E N -1.081 119.191 120.200 0.119 0.000 2.150 706 E HA -0.143 4.209 4.350 0.002 0.000 0.193 706 E C 1.733 178.484 176.600 0.251 0.000 0.985 706 E CA 0.833 57.330 56.400 0.161 0.000 0.814 706 E CB -0.455 29.358 29.700 0.189 0.000 0.752 706 E HN 0.669 nan 8.360 nan 0.000 0.466 707 F N 2.551 122.595 119.950 0.156 0.000 2.113 707 F HA -0.152 4.376 4.527 0.002 0.000 0.297 707 F C 1.647 177.550 175.800 0.171 0.000 1.103 707 F CA 1.522 59.645 58.000 0.206 0.000 1.248 707 F CB -0.017 39.081 39.000 0.163 0.000 0.999 707 F HN -0.123 nan 8.300 nan 0.000 0.475 708 D N 0.395 120.955 120.400 0.267 0.000 2.149 708 D HA -0.196 4.445 4.640 0.002 0.000 0.198 708 D C 2.099 178.421 176.300 0.036 0.000 0.990 708 D CA 1.345 55.425 54.000 0.134 0.000 0.839 708 D CB -0.372 40.511 40.800 0.138 0.000 0.948 708 D HN 0.324 nan 8.370 nan 0.000 0.460 709 K N 0.356 120.792 120.400 0.059 0.000 2.107 709 K HA -0.073 4.249 4.320 0.002 0.000 0.211 709 K C 1.479 178.093 176.600 0.024 0.000 1.049 709 K CA 1.154 57.467 56.287 0.044 0.000 0.927 709 K CB -0.477 32.063 32.500 0.066 0.000 0.714 709 K HN 0.280 nan 8.250 nan 0.000 0.452 710 G N 0.921 109.734 108.800 0.022 0.000 2.693 710 G HA2 -0.173 3.788 3.960 0.002 0.000 0.226 710 G HA3 -0.173 3.788 3.960 0.002 0.000 0.226 710 G C -0.753 174.276 174.900 0.215 0.000 1.354 710 G CA 0.032 45.093 45.100 -0.065 0.000 0.873 710 G HN 0.511 nan 8.290 nan 0.000 0.562 711 W N -2.975 118.236 121.300 -0.149 0.000 3.073 711 W HA 0.609 5.270 4.660 0.003 0.000 0.347 711 W C -0.225 176.234 176.519 -0.100 0.000 1.059 711 W CA -0.170 57.107 57.345 -0.114 0.000 1.075 711 W CB 0.108 29.500 29.460 -0.114 0.000 1.467 711 W HN 1.519 nan 8.180 nan 0.000 0.555 712 T N -0.944 113.679 114.554 0.116 0.000 2.855 712 T HA 0.296 4.647 4.350 0.002 0.000 0.281 712 T C -0.095 174.682 174.700 0.128 0.000 1.007 712 T CA 0.116 62.218 62.100 0.003 0.000 1.009 712 T CB 2.179 71.042 68.868 -0.008 0.000 0.983 712 T HN 0.613 nan 8.240 nan 0.000 0.455 713 D N 1.595 122.023 120.400 0.048 0.000 2.120 713 D HA -0.019 4.622 4.640 0.002 0.000 0.202 713 D C 0.342 176.676 176.300 0.058 0.000 0.972 713 D CA 1.025 55.082 54.000 0.096 0.000 0.837 713 D CB 0.094 40.924 40.800 0.050 0.000 0.989 713 D HN 0.553 nan 8.370 nan 0.000 0.469 714 K N 0.237 120.654 120.400 0.027 0.000 2.312 714 K HA 0.438 4.759 4.320 0.002 0.000 0.287 714 K C -0.079 176.535 176.600 0.023 0.000 1.062 714 K CA -0.337 55.965 56.287 0.025 0.000 0.934 714 K CB 1.292 33.802 32.500 0.017 0.000 1.027 714 K HN 0.084 nan 8.250 nan 0.000 0.478 715 L N 2.555 123.797 121.223 0.033 0.000 2.334 715 L HA 0.748 5.089 4.340 0.002 0.000 0.275 715 L C -0.821 176.126 176.870 0.127 0.000 1.036 715 L CA -1.247 53.609 54.840 0.027 0.000 0.807 715 L CB -0.548 41.498 42.059 -0.021 0.000 1.231 715 L HN 0.819 nan 8.230 nan 0.000 0.438 731 E N 1.027 121.270 120.200 0.072 0.000 2.016 731 E HA 0.368 4.720 4.350 0.002 0.000 0.200 731 E C 1.599 178.250 176.600 0.085 0.000 0.949 731 E CA 1.209 57.647 56.400 0.064 0.000 0.879 731 E CB -1.369 28.358 29.700 0.044 0.000 0.846 731 E HN 1.271 nan 8.360 nan 0.000 0.507 732 E N -0.409 119.840 120.200 0.081 0.000 2.512 732 E HA 0.098 4.450 4.350 0.002 0.000 0.195 732 E C 1.461 178.110 176.600 0.082 0.000 1.083 732 E CA 0.677 57.115 56.400 0.064 0.000 0.873 732 E CB -1.093 28.633 29.700 0.043 0.000 0.897 732 E HN 0.617 nan 8.360 nan 0.000 0.514 733 Y N -0.839 119.463 120.300 0.003 0.000 2.373 733 Y HA -0.031 4.520 4.550 0.002 0.000 0.293 733 Y C 2.601 178.502 175.900 0.001 0.000 1.129 733 Y CA 2.107 60.209 58.100 0.003 0.000 1.226 733 Y CB -0.346 38.115 38.460 0.001 0.000 1.000 733 Y HN 0.488 nan 8.280 nan 0.000 0.549 734 Y N -0.889 119.491 120.300 0.133 0.000 2.200 734 Y HA 0.081 4.633 4.550 0.002 0.000 0.290 734 Y C 2.522 178.399 175.900 -0.039 0.000 1.137 734 Y CA 1.280 59.412 58.100 0.054 0.000 1.163 734 Y CB -1.377 37.126 38.460 0.072 0.000 0.988 734 Y HN 0.303 nan 8.280 nan 0.000 0.518 735 A N 0.255 123.058 122.820 -0.028 0.000 2.019 735 A HA 0.162 4.483 4.320 0.002 0.000 0.219 735 A C 2.388 179.929 177.584 -0.072 0.000 1.164 735 A CA 1.948 53.963 52.037 -0.038 0.000 0.644 735 A CB -0.902 18.089 19.000 -0.015 0.000 0.805 735 A HN 1.319 nan 8.150 nan 0.000 0.449 736 A N -1.243 121.499 122.820 -0.130 0.000 2.169 736 A HA 0.563 4.884 4.320 0.002 0.000 0.210 736 A C 2.169 179.628 177.584 -0.208 0.000 1.168 736 A CA 1.066 53.011 52.037 -0.152 0.000 0.813 736 A CB -0.404 18.498 19.000 -0.164 0.000 0.861 736 A HN 0.805 nan 8.150 nan 0.000 0.481 737 A N -0.307 122.344 122.820 -0.282 0.000 1.970 737 A HA 0.052 4.373 4.320 0.002 0.000 0.216 737 A C 2.249 179.750 177.584 -0.138 0.000 1.170 737 A CA 1.746 53.645 52.037 -0.230 0.000 0.645 737 A CB -0.462 18.404 19.000 -0.223 0.000 0.816 737 A HN 0.379 nan 8.150 nan 0.000 0.447 738 S N -0.017 115.615 115.700 -0.114 0.000 2.414 738 S HA 0.108 4.579 4.470 0.002 0.000 0.227 738 S C 2.231 176.766 174.600 -0.109 0.000 1.022 738 S CA 0.797 58.941 58.200 -0.094 0.000 0.958 738 S CB -0.251 62.910 63.200 -0.065 0.000 0.797 738 S HN 0.741 nan 8.310 nan 0.000 0.493 739 A N 1.959 124.724 122.820 -0.093 0.000 1.933 739 A HA -0.123 4.198 4.320 0.002 0.000 0.218 739 A C 2.029 179.524 177.584 -0.149 0.000 1.175 739 A CA 1.748 53.743 52.037 -0.070 0.000 0.628 739 A CB -0.402 18.595 19.000 -0.004 0.000 0.814 739 A HN 0.463 nan 8.150 nan 0.000 0.444 740 K N -0.489 119.817 120.400 -0.156 0.000 2.044 740 K HA -0.096 4.225 4.320 0.002 0.000 0.204 740 K C 2.348 178.705 176.600 -0.406 0.000 1.049 740 K CA 0.984 57.102 56.287 -0.282 0.000 0.945 740 K CB -0.256 32.203 32.500 -0.068 0.000 0.724 740 K HN 0.392 nan 8.250 nan 0.000 0.440 741 R N 0.863 121.218 120.500 -0.242 0.000 2.113 741 R HA -0.185 4.156 4.340 0.002 0.000 0.244 741 R C 2.184 178.326 176.300 -0.263 0.000 1.142 741 R CA 1.966 57.941 56.100 -0.208 0.000 0.953 741 R CB -0.139 30.081 30.300 -0.133 0.000 0.860 741 R HN 0.187 nan 8.270 nan 0.000 0.438 742 R N -0.676 119.667 120.500 -0.261 0.000 2.090 742 R HA -0.024 4.318 4.340 0.002 0.000 0.228 742 R C 2.451 178.525 176.300 -0.378 0.000 1.110 742 R CA 1.119 57.074 56.100 -0.242 0.000 0.973 742 R CB -0.476 29.729 30.300 -0.158 0.000 0.869 742 R HN 0.443 nan 8.270 nan 0.000 0.440 743 G N 1.435 109.828 108.800 -0.677 0.000 2.459 743 G HA2 -0.254 3.708 3.960 0.002 0.000 0.217 743 G HA3 -0.254 3.708 3.960 0.002 0.000 0.217 743 G C 1.415 175.632 174.900 -1.137 0.000 1.183 743 G CA 0.602 44.901 45.100 -1.335 0.000 0.776 743 G HN 0.127 nan 8.290 nan 0.000 0.552 744 L N 0.825 121.509 121.223 -0.898 0.000 2.141 744 L HA 0.005 4.346 4.340 0.002 0.000 0.209 744 L C 3.167 179.892 176.870 -0.241 0.000 1.094 744 L CA 0.865 55.444 54.840 -0.436 0.000 0.763 744 L CB -0.698 41.194 42.059 -0.278 0.000 0.908 744 L HN 0.365 nan 8.230 nan 0.000 0.437 745 G N 0.420 109.085 108.800 -0.225 0.000 2.422 745 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 745 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 745 G C 1.607 176.481 174.900 -0.044 0.000 1.146 745 G CA 0.822 45.857 45.100 -0.108 0.000 0.769 745 G HN 0.286 nan 8.290 nan 0.000 0.547 746 L N 1.437 122.614 121.223 -0.076 0.000 2.027 746 L HA -0.029 4.312 4.340 0.002 0.000 0.206 746 L C 2.990 179.922 176.870 0.104 0.000 1.074 746 L CA 2.154 57.039 54.840 0.075 0.000 0.745 746 L CB -0.560 41.565 42.059 0.110 0.000 0.898 746 L HN 0.165 nan 8.230 nan 0.000 0.433 747 V N -1.314 118.618 119.914 0.029 0.000 2.469 747 V HA -0.290 3.832 4.120 0.002 0.000 0.251 747 V C 2.683 178.721 176.094 -0.094 0.000 1.064 747 V CA 2.189 64.495 62.300 0.010 0.000 1.066 747 V CB -1.379 30.455 31.823 0.019 0.000 0.667 747 V HN 0.674 nan 8.190 nan 0.000 0.461 748 R N -0.476 119.981 120.500 -0.071 0.000 2.075 748 R HA -0.123 4.218 4.340 0.002 0.000 0.232 748 R C 2.144 178.403 176.300 -0.069 0.000 1.126 748 R CA 1.895 57.921 56.100 -0.123 0.000 0.963 748 R CB -0.509 29.770 30.300 -0.035 0.000 0.858 748 R HN 0.513 nan 8.270 nan 0.000 0.435 749 F N 1.207 121.117 119.950 -0.068 0.000 2.206 749 F HA -0.077 4.451 4.527 0.002 0.000 0.298 749 F C 1.800 177.577 175.800 -0.038 0.000 1.090 749 F CA 0.841 58.841 58.000 0.000 0.000 1.323 749 F CB -0.134 38.805 39.000 -0.101 0.000 1.028 749 F HN -0.034 nan 8.300 nan 0.000 0.492 750 I N 0.812 121.302 120.570 -0.133 0.000 2.151 750 I HA -0.267 3.904 4.170 0.002 0.000 0.243 750 I C 2.819 178.813 176.117 -0.205 0.000 1.080 750 I CA 1.665 62.846 61.300 -0.199 0.000 1.339 750 I CB -2.258 35.653 38.000 -0.149 0.000 1.039 750 I HN 0.278 nan 8.210 nan 0.000 0.409 751 G N -0.198 108.449 108.800 -0.255 0.000 2.450 751 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 751 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 751 G C 1.749 176.539 174.900 -0.183 0.000 1.130 751 G CA 0.357 45.289 45.100 -0.279 0.000 0.760 751 G HN 0.349 nan 8.290 nan 0.000 0.557 752 F N 0.012 119.907 119.950 -0.092 0.000 2.512 752 F HA 0.225 4.753 4.527 0.002 0.000 0.296 752 F C 2.412 178.117 175.800 -0.157 0.000 1.110 752 F CA -0.081 57.864 58.000 -0.090 0.000 1.446 752 F CB 0.121 39.098 39.000 -0.039 0.000 1.092 752 F HN 0.046 nan 8.300 nan 0.000 0.554 753 L N -1.346 119.811 121.223 -0.110 0.000 2.068 753 L HA -0.190 4.151 4.340 0.002 0.000 0.204 753 L C 2.312 179.175 176.870 -0.011 0.000 1.076 753 L CA 1.128 55.881 54.840 -0.145 0.000 0.753 753 L CB -0.914 40.962 42.059 -0.304 0.000 0.910 753 L HN 0.133 nan 8.230 nan 0.000 0.439 754 Y N 0.932 121.169 120.300 -0.105 0.000 2.165 754 Y HA -0.283 4.269 4.550 0.002 0.000 0.286 754 Y C 2.899 178.788 175.900 -0.017 0.000 1.155 754 Y CA 1.515 59.583 58.100 -0.053 0.000 1.164 754 Y CB -0.097 38.318 38.460 -0.075 0.000 0.978 754 Y HN -0.022 nan 8.280 nan 0.000 0.513 755 R N 0.564 121.043 120.500 -0.036 0.000 2.148 755 R HA -0.106 4.235 4.340 0.002 0.000 0.227 755 R C 1.527 177.765 176.300 -0.104 0.000 1.103 755 R CA 1.458 57.503 56.100 -0.092 0.000 0.983 755 R CB -0.343 29.999 30.300 0.071 0.000 0.874 755 R HN 0.480 nan 8.270 nan 0.000 0.451 756 L N 1.140 122.327 121.223 -0.061 0.000 2.611 756 L HA 0.094 4.435 4.340 0.002 0.000 0.229 756 L C -0.156 176.670 176.870 -0.073 0.000 1.137 756 L CA -0.055 54.753 54.840 -0.052 0.000 0.901 756 L CB -0.128 41.920 42.059 -0.018 0.000 1.098 756 L HN 0.179 nan 8.230 nan 0.000 0.456 757 N N 0.450 119.072 118.700 -0.130 0.000 2.754 757 N HA -0.191 4.550 4.740 0.002 0.000 0.248 757 N C 0.461 175.950 175.510 -0.034 0.000 1.093 757 N CA 0.680 53.662 53.050 -0.114 0.000 0.699 757 N CB -1.519 36.910 38.487 -0.097 0.000 1.016 757 N HN 0.397 nan 8.380 nan 0.000 0.552 758 L N -0.894 120.321 121.223 -0.014 0.000 2.628 758 L HA 0.321 4.662 4.340 0.002 0.000 0.229 758 L C 0.602 177.503 176.870 0.051 0.000 1.137 758 L CA 0.470 55.324 54.840 0.024 0.000 0.909 758 L CB 0.191 42.263 42.059 0.022 0.000 1.137 758 L HN 0.109 nan 8.230 nan 0.000 0.470 759 L N -0.883 120.382 121.223 0.069 0.000 2.465 759 L HA 0.393 4.734 4.340 0.002 0.000 0.257 759 L C 0.123 177.110 176.870 0.195 0.000 0.988 759 L CA -0.594 54.318 54.840 0.120 0.000 0.827 759 L CB 2.651 44.781 42.059 0.118 0.000 1.397 759 L HN -0.027 nan 8.230 nan 0.000 0.410 760 T N -2.249 112.420 114.554 0.192 0.000 2.824 760 T HA 0.290 4.642 4.350 0.002 0.000 0.277 760 T C 1.196 176.107 174.700 0.351 0.000 0.975 760 T CA 0.065 62.311 62.100 0.244 0.000 0.966 760 T CB 1.503 70.474 68.868 0.170 0.000 1.054 760 T HN 0.707 nan 8.240 nan 0.000 0.533 761 G N 0.153 109.206 108.800 0.422 0.000 2.443 761 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 761 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 761 G C 1.380 176.597 174.900 0.528 0.000 1.131 761 G CA 0.914 46.332 45.100 0.529 0.000 0.775 761 G HN 0.996 nan 8.290 nan 0.000 0.547 762 K N -0.472 120.115 120.400 0.313 0.000 2.152 762 K HA -0.048 4.273 4.320 0.002 0.000 0.206 762 K C 2.191 178.893 176.600 0.171 0.000 1.048 762 K CA 1.747 58.159 56.287 0.208 0.000 0.933 762 K CB -0.261 32.302 32.500 0.105 0.000 0.721 762 K HN 0.309 nan 8.250 nan 0.000 0.447 763 M N 0.077 119.716 119.600 0.066 0.000 2.447 763 M HA 0.168 4.649 4.480 0.002 0.000 0.264 763 M C 1.943 178.123 176.300 -0.201 0.000 1.095 763 M CA 0.945 56.166 55.300 -0.133 0.000 1.125 763 M CB 0.083 32.552 32.600 -0.218 0.000 1.389 763 M HN 0.251 nan 8.290 nan 0.000 0.459 764 M N -0.972 118.538 119.600 -0.151 0.000 2.288 764 M HA 0.077 4.558 4.480 0.002 0.000 0.266 764 M C 1.205 177.344 176.300 -0.269 0.000 1.072 764 M CA 1.636 56.684 55.300 -0.420 0.000 1.132 764 M CB -0.391 31.751 32.600 -0.763 0.000 1.386 764 M HN 0.288 nan 8.290 nan 0.000 0.432 765 F N 0.016 119.971 119.950 0.008 0.000 2.186 765 F HA -0.120 4.408 4.527 0.003 0.000 0.299 765 F C 2.450 178.277 175.800 0.045 0.000 1.090 765 F CA 1.698 59.791 58.000 0.154 0.000 1.307 765 F CB -0.485 38.631 39.000 0.193 0.000 1.019 765 F HN 0.239 nan 8.300 nan 0.000 0.489 766 E N -1.010 119.255 120.200 0.109 0.000 2.152 766 E HA -0.195 4.157 4.350 0.002 0.000 0.192 766 E C 2.283 178.831 176.600 -0.087 0.000 0.983 766 E CA 0.853 57.245 56.400 -0.014 0.000 0.818 766 E CB -0.157 29.432 29.700 -0.185 0.000 0.758 766 E HN 0.418 nan 8.360 nan 0.000 0.467 767 C N -0.317 118.843 119.300 -0.233 0.000 2.473 767 C HA -0.088 4.373 4.460 0.002 0.000 0.279 767 C C 2.303 177.229 174.990 -0.106 0.000 1.250 767 C CA 0.583 59.485 59.018 -0.194 0.000 1.713 767 C CB -1.157 26.324 27.740 -0.431 0.000 2.066 767 C HN 0.506 nan 8.230 nan 0.000 0.474 768 F N 0.579 120.436 119.950 -0.156 0.000 2.161 768 F HA -0.152 4.376 4.527 0.002 0.000 0.300 768 F C 2.682 178.468 175.800 -0.023 0.000 1.089 768 F CA 1.802 59.719 58.000 -0.139 0.000 1.282 768 F CB -0.429 38.404 39.000 -0.277 0.000 1.010 768 F HN 0.215 nan 8.300 nan 0.000 0.485 769 R N 0.298 120.923 120.500 0.207 0.000 2.091 769 R HA -0.222 4.119 4.340 0.002 0.000 0.238 769 R C 2.353 178.734 176.300 0.134 0.000 1.136 769 R CA 1.619 57.824 56.100 0.175 0.000 0.959 769 R CB -0.162 30.249 30.300 0.184 0.000 0.856 769 R HN 0.067 nan 8.270 nan 0.000 0.437 770 R N 0.533 121.129 120.500 0.161 0.000 2.073 770 R HA -0.006 4.336 4.340 0.002 0.000 0.229 770 R C 2.059 178.376 176.300 0.028 0.000 1.120 770 R CA 1.342 57.492 56.100 0.084 0.000 0.967 770 R CB -0.515 29.893 30.300 0.180 0.000 0.862 770 R HN 0.249 nan 8.270 nan 0.000 0.436 771 L N -0.265 121.013 121.223 0.090 0.000 2.056 771 L HA -0.078 4.263 4.340 0.002 0.000 0.207 771 L C 2.489 179.398 176.870 0.065 0.000 1.078 771 L CA 1.421 56.312 54.840 0.085 0.000 0.749 771 L CB -0.364 41.751 42.059 0.094 0.000 0.901 771 L HN 0.234 nan 8.230 nan 0.000 0.433 772 M N -0.703 118.947 119.600 0.083 0.000 2.202 772 M HA -0.213 4.268 4.480 0.002 0.000 0.262 772 M C 2.325 178.643 176.300 0.029 0.000 1.063 772 M CA 1.449 56.783 55.300 0.057 0.000 1.097 772 M CB -0.369 32.274 32.600 0.072 0.000 1.382 772 M HN 0.114 nan 8.290 nan 0.000 0.413 773 K N 0.767 121.178 120.400 0.018 0.000 2.057 773 K HA -0.166 4.155 4.320 0.002 0.000 0.207 773 K C 1.076 177.662 176.600 -0.023 0.000 1.049 773 K CA 1.672 57.953 56.287 -0.010 0.000 0.931 773 K CB -0.215 32.263 32.500 -0.036 0.000 0.714 773 K HN 0.282 nan 8.250 nan 0.000 0.440 774 D N 0.356 120.740 120.400 -0.027 0.000 2.317 774 D HA -0.078 4.563 4.640 0.002 0.000 0.211 774 D C 1.542 177.842 176.300 -0.001 0.000 0.966 774 D CA 0.268 54.255 54.000 -0.021 0.000 0.876 774 D CB 0.105 40.898 40.800 -0.013 0.000 0.927 774 D HN 0.040 nan 8.370 nan 0.000 0.519 775 L N 0.475 121.701 121.223 0.005 0.000 2.313 775 L HA -0.006 4.336 4.340 0.002 0.000 0.214 775 L C 2.166 179.036 176.870 -0.002 0.000 1.119 775 L CA 1.331 56.172 54.840 0.003 0.000 0.809 775 L CB -0.958 41.103 42.059 0.002 0.000 0.933 775 L HN 0.120 nan 8.230 nan 0.000 0.449 776 T N -5.391 109.162 114.554 -0.001 0.000 3.037 776 T HA 0.081 4.432 4.350 0.002 0.000 0.251 776 T C 0.491 175.189 174.700 -0.004 0.000 1.079 776 T CA -0.036 62.063 62.100 -0.002 0.000 1.067 776 T CB -0.018 68.851 68.868 0.002 0.000 0.948 776 T HN 0.082 nan 8.240 nan 0.000 0.496 777 D N 3.438 123.834 120.400 -0.007 0.000 2.772 777 D HA 0.285 4.926 4.640 0.002 0.000 0.273 777 D C -0.026 176.270 176.300 -0.006 0.000 1.233 777 D CA 0.080 54.075 54.000 -0.009 0.000 0.984 777 D CB 0.091 40.882 40.800 -0.016 0.000 1.000 777 D HN 0.554 nan 8.370 nan 0.000 0.514 778 S N 0.559 116.257 115.700 -0.004 0.000 3.312 778 S HA -0.147 4.324 4.470 0.002 0.000 0.423 778 S C -2.649 171.952 174.600 0.002 0.000 0.840 778 S CA -0.793 57.406 58.200 -0.002 0.000 1.357 778 S CB -1.425 61.775 63.200 -0.001 0.000 0.969 778 S HN 0.139 nan 8.310 nan 0.000 0.641 779 P HA 0.434 nan 4.420 nan 0.000 0.280 779 P C 0.398 177.705 177.300 0.011 0.000 1.244 779 P CA -0.179 62.926 63.100 0.008 0.000 0.784 779 P CB 1.230 32.933 31.700 0.005 0.000 0.913 780 S N 1.246 116.958 115.700 0.021 0.000 2.624 780 S HA 0.169 4.640 4.470 0.002 0.000 0.263 780 S C 1.033 175.642 174.600 0.016 0.000 1.287 780 S CA -0.404 57.808 58.200 0.020 0.000 0.990 780 S CB 0.670 63.888 63.200 0.030 0.000 0.950 780 S HN 0.436 nan 8.310 nan 0.000 0.561 781 E N 0.594 120.801 120.200 0.011 0.000 2.208 781 E HA -0.117 4.234 4.350 0.002 0.000 0.193 781 E C 1.843 178.448 176.600 0.008 0.000 0.988 781 E CA 1.036 57.439 56.400 0.006 0.000 0.828 781 E CB -0.080 29.620 29.700 0.001 0.000 0.763 781 E HN 0.764 nan 8.360 nan 0.000 0.478 782 E N 0.243 120.449 120.200 0.011 0.000 2.072 782 E HA -0.129 4.223 4.350 0.002 0.000 0.191 782 E C 2.041 178.649 176.600 0.013 0.000 0.985 782 E CA 1.234 57.637 56.400 0.005 0.000 0.801 782 E CB -0.090 29.608 29.700 -0.002 0.000 0.750 782 E HN 0.103 nan 8.360 nan 0.000 0.452 783 T N 1.780 116.353 114.554 0.032 0.000 2.708 783 T HA -0.111 4.240 4.350 0.002 0.000 0.266 783 T C 2.004 176.722 174.700 0.030 0.000 1.037 783 T CA 0.848 62.978 62.100 0.051 0.000 1.146 783 T CB -0.227 68.685 68.868 0.074 0.000 0.865 783 T HN 0.056 nan 8.240 nan 0.000 0.435 784 L N 0.632 121.865 121.223 0.018 0.000 2.042 784 L HA -0.134 4.207 4.340 0.002 0.000 0.210 784 L C 2.743 179.617 176.870 0.006 0.000 1.076 784 L CA 1.374 56.218 54.840 0.006 0.000 0.749 784 L CB -0.470 41.589 42.059 -0.001 0.000 0.893 784 L HN 0.232 nan 8.230 nan 0.000 0.432 785 E N -0.225 119.980 120.200 0.008 0.000 2.070 785 E HA -0.262 4.089 4.350 0.002 0.000 0.197 785 E C 2.350 178.953 176.600 0.004 0.000 1.004 785 E CA 1.760 58.166 56.400 0.009 0.000 0.805 785 E CB -0.197 29.506 29.700 0.006 0.000 0.744 785 E HN 0.289 nan 8.360 nan 0.000 0.451 786 S N -1.068 114.631 115.700 -0.003 0.000 2.356 786 S HA -0.144 4.327 4.470 0.002 0.000 0.223 786 S C 1.989 176.574 174.600 -0.024 0.000 1.032 786 S CA 1.519 59.708 58.200 -0.019 0.000 1.005 786 S CB -0.411 62.781 63.200 -0.013 0.000 0.867 786 S HN 0.200 nan 8.310 nan 0.000 0.449 787 V N 1.550 121.463 119.914 -0.001 0.000 2.295 787 V HA -0.117 4.004 4.120 0.002 0.000 0.246 787 V C 2.526 178.639 176.094 0.032 0.000 1.049 787 V CA 1.802 64.112 62.300 0.016 0.000 1.024 787 V CB -1.117 30.718 31.823 0.020 0.000 0.648 787 V HN 0.421 nan 8.190 nan 0.000 0.447 788 V N 0.327 120.254 119.914 0.023 0.000 2.233 788 V HA -0.319 3.802 4.120 0.002 0.000 0.247 788 V C 2.554 178.686 176.094 0.064 0.000 1.050 788 V CA 2.438 64.768 62.300 0.049 0.000 1.010 788 V CB -0.789 31.061 31.823 0.045 0.000 0.637 788 V HN 0.608 nan 8.190 nan 0.000 0.444 789 E N -0.341 119.876 120.200 0.028 0.000 2.130 789 E HA -0.282 4.069 4.350 0.002 0.000 0.196 789 E C 2.081 178.659 176.600 -0.036 0.000 0.998 789 E CA 1.536 57.940 56.400 0.006 0.000 0.806 789 E CB -0.264 29.426 29.700 -0.017 0.000 0.738 789 E HN 0.422 nan 8.360 nan 0.000 0.459 790 L N 0.674 121.861 121.223 -0.059 0.000 2.027 790 L HA -0.119 4.222 4.340 0.002 0.000 0.206 790 L C 2.052 178.939 176.870 0.027 0.000 1.074 790 L CA 1.462 56.232 54.840 -0.118 0.000 0.745 790 L CB -0.255 41.670 42.059 -0.223 0.000 0.898 790 L HN 0.102 nan 8.230 nan 0.000 0.433 791 L N -0.249 121.073 121.223 0.164 0.000 2.191 791 L HA -0.198 4.143 4.340 0.002 0.000 0.212 791 L C 2.229 179.287 176.870 0.313 0.000 1.103 791 L CA 0.890 55.913 54.840 0.306 0.000 0.769 791 L CB -0.676 41.591 42.059 0.347 0.000 0.908 791 L HN 0.402 nan 8.230 nan 0.000 0.438 792 N N -0.954 117.879 118.700 0.221 0.000 2.250 792 N HA -0.094 4.647 4.740 0.002 0.000 0.181 792 N C 1.806 177.397 175.510 0.136 0.000 1.017 792 N CA 1.560 54.749 53.050 0.231 0.000 0.866 792 N CB -0.010 38.581 38.487 0.173 0.000 0.985 792 N HN 0.258 nan 8.380 nan 0.000 0.429 793 T N 0.249 114.834 114.554 0.051 0.000 2.812 793 T HA -0.052 4.299 4.350 0.002 0.000 0.264 793 T C 1.744 176.452 174.700 0.013 0.000 1.042 793 T CA 1.410 63.513 62.100 0.005 0.000 1.140 793 T CB 0.055 68.813 68.868 -0.182 0.000 0.870 793 T HN 0.249 nan 8.240 nan 0.000 0.445 794 V N -1.230 118.694 119.914 0.016 0.000 3.398 794 V HA 0.598 4.719 4.120 0.002 0.000 0.298 794 V C 1.928 178.048 176.094 0.044 0.000 1.496 794 V CA 0.550 62.899 62.300 0.082 0.000 1.044 794 V CB -0.272 31.670 31.823 0.199 0.000 0.880 794 V HN 0.334 nan 8.190 nan 0.000 0.443 795 G N 0.942 109.688 108.800 -0.091 0.000 2.446 795 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 795 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 795 G C 1.235 175.641 174.900 -0.822 0.000 1.168 795 G CA 1.366 46.308 45.100 -0.263 0.000 0.771 795 G HN 0.660 nan 8.290 nan 0.000 0.551 796 E N -0.053 119.316 120.200 -1.385 0.000 2.017 796 E HA -0.222 4.129 4.350 0.002 0.000 0.193 796 E C 2.438 178.756 176.600 -0.470 0.000 0.997 796 E CA 1.366 56.975 56.400 -1.320 0.000 0.804 796 E CB -0.303 28.837 29.700 -0.933 0.000 0.757 796 E HN 0.592 nan 8.360 nan 0.000 0.448 797 Q N -0.358 119.306 119.800 -0.227 0.000 2.112 797 Q HA -0.233 4.108 4.340 0.002 0.000 0.206 797 Q C 2.031 178.109 176.000 0.130 0.000 0.987 797 Q CA 1.819 57.602 55.803 -0.034 0.000 0.858 797 Q CB -0.353 28.382 28.738 -0.004 0.000 0.905 797 Q HN 0.383 nan 8.270 nan 0.000 0.420 798 F N 1.663 121.660 119.950 0.077 0.000 2.333 798 F HA -0.123 4.405 4.527 0.002 0.000 0.300 798 F C 1.911 177.702 175.800 -0.015 0.000 1.083 798 F CA 1.528 59.581 58.000 0.089 0.000 1.395 798 F CB -0.141 38.854 39.000 -0.008 0.000 1.056 798 F HN 0.202 nan 8.300 nan 0.000 0.529 799 E N 0.238 120.396 120.200 -0.070 0.000 2.136 799 E HA -0.219 4.132 4.350 0.002 0.000 0.202 799 E C 0.692 177.195 176.600 -0.162 0.000 1.019 799 E CA 1.773 58.111 56.400 -0.103 0.000 0.819 799 E CB -0.394 29.279 29.700 -0.045 0.000 0.739 799 E HN 0.327 nan 8.360 nan 0.000 0.458 800 T N -0.897 113.583 114.554 -0.124 0.000 3.053 800 T HA 0.553 4.905 4.350 0.002 0.000 0.363 800 T C -0.987 173.673 174.700 -0.066 0.000 1.239 800 T CA -0.898 61.151 62.100 -0.085 0.000 1.071 800 T CB 0.943 69.787 68.868 -0.040 0.000 1.089 800 T HN -0.076 nan 8.240 nan 0.000 0.527 801 D N 1.257 121.599 120.400 -0.097 0.000 2.795 801 D HA 0.544 5.185 4.640 0.002 0.000 0.206 801 D C -0.493 175.868 176.300 0.102 0.000 1.278 801 D CA -0.124 53.886 54.000 0.015 0.000 0.839 801 D CB 1.593 42.442 40.800 0.081 0.000 1.700 801 D HN 0.714 nan 8.370 nan 0.000 0.549 813 S N 0.884 116.497 115.700 -0.146 0.000 2.402 813 S HA -0.029 4.442 4.470 0.002 0.000 0.229 813 S C 1.971 176.573 174.600 0.004 0.000 1.021 813 S CA 1.963 60.133 58.200 -0.049 0.000 0.974 813 S CB -0.345 62.844 63.200 -0.020 0.000 0.800 813 S HN 0.464 nan 8.310 nan 0.000 0.484 814 Q N -0.464 119.347 119.800 0.018 0.000 2.297 814 Q HA 0.134 4.476 4.340 0.002 0.000 0.204 814 Q C 1.934 177.979 176.000 0.076 0.000 0.962 814 Q CA 0.804 56.638 55.803 0.052 0.000 0.879 814 Q CB -0.192 28.582 28.738 0.060 0.000 0.947 814 Q HN 0.635 nan 8.270 nan 0.000 0.462 815 L N 0.035 121.305 121.223 0.079 0.000 2.131 815 L HA -0.051 4.290 4.340 0.002 0.000 0.206 815 L C 1.769 178.669 176.870 0.050 0.000 1.087 815 L CA 1.231 56.126 54.840 0.092 0.000 0.767 815 L CB -0.031 42.097 42.059 0.115 0.000 0.917 815 L HN 0.179 nan 8.230 nan 0.000 0.441 816 L N -0.692 120.571 121.223 0.066 0.000 2.093 816 L HA -0.181 4.160 4.340 0.002 0.000 0.208 816 L C 2.174 179.210 176.870 0.277 0.000 1.085 816 L CA 0.998 55.947 54.840 0.181 0.000 0.755 816 L CB -0.875 41.330 42.059 0.243 0.000 0.904 816 L HN 0.293 nan 8.230 nan 0.000 0.435 817 D N 0.110 120.599 120.400 0.147 0.000 2.103 817 D HA -0.181 4.460 4.640 0.002 0.000 0.190 817 D C 2.326 178.707 176.300 0.134 0.000 0.997 817 D CA 1.789 55.862 54.000 0.122 0.000 0.833 817 D CB -0.259 40.583 40.800 0.071 0.000 0.961 817 D HN 0.160 nan 8.370 nan 0.000 0.447 818 S N 0.559 116.318 115.700 0.099 0.000 2.365 818 S HA -0.186 4.285 4.470 0.002 0.000 0.225 818 S C 1.899 176.541 174.600 0.071 0.000 1.039 818 S CA 0.794 59.041 58.200 0.077 0.000 1.033 818 S CB -0.462 62.779 63.200 0.068 0.000 0.887 818 S HN 0.190 nan 8.310 nan 0.000 0.447 819 L N 0.895 122.155 121.223 0.061 0.000 2.046 819 L HA 0.047 4.388 4.340 0.002 0.000 0.208 819 L C 1.837 178.665 176.870 -0.070 0.000 1.077 819 L CA 1.714 56.538 54.840 -0.026 0.000 0.747 819 L CB -0.955 41.031 42.059 -0.122 0.000 0.896 819 L HN 0.216 nan 8.230 nan 0.000 0.432 820 F N -0.098 119.846 119.950 -0.009 0.000 2.365 820 F HA 0.022 4.550 4.527 0.002 0.000 0.300 820 F C 2.379 178.171 175.800 -0.015 0.000 1.090 820 F CA 1.134 59.129 58.000 -0.009 0.000 1.408 820 F CB -0.902 38.091 39.000 -0.011 0.000 1.060 820 F HN 0.215 nan 8.300 nan 0.000 0.534 821 G N -0.350 108.532 108.800 0.137 0.000 2.484 821 G HA2 -0.122 3.839 3.960 0.002 0.000 0.218 821 G HA3 -0.122 3.839 3.960 0.002 0.000 0.218 821 G C 1.683 176.602 174.900 0.033 0.000 1.130 821 G CA 0.422 45.565 45.100 0.070 0.000 0.784 821 G HN 0.370 nan 8.290 nan 0.000 0.543 822 I N 0.113 120.692 120.570 0.015 0.000 2.716 822 I HA 0.065 4.236 4.170 0.002 0.000 0.259 822 I C 2.365 178.470 176.117 -0.020 0.000 1.172 822 I CA 0.338 61.635 61.300 -0.004 0.000 1.478 822 I CB 0.082 38.075 38.000 -0.011 0.000 1.104 822 I HN 0.119 nan 8.210 nan 0.000 0.439 823 L N -0.099 121.100 121.223 -0.041 0.000 2.131 823 L HA -0.113 4.228 4.340 0.002 0.000 0.206 823 L C 1.974 178.838 176.870 -0.011 0.000 1.087 823 L CA 0.885 55.693 54.840 -0.052 0.000 0.767 823 L CB -0.655 41.324 42.059 -0.134 0.000 0.917 823 L HN 0.188 nan 8.230 nan 0.000 0.441 824 D N 0.248 120.658 120.400 0.016 0.000 2.117 824 D HA -0.196 4.446 4.640 0.002 0.000 0.197 824 D C 1.906 178.208 176.300 0.004 0.000 0.987 824 D CA 1.093 55.103 54.000 0.017 0.000 0.829 824 D CB -0.264 40.548 40.800 0.021 0.000 0.961 824 D HN 0.197 nan 8.370 nan 0.000 0.460 825 N N 0.926 119.628 118.700 0.002 0.000 2.043 825 N HA -0.128 4.614 4.740 0.002 0.000 0.193 825 N C 1.928 177.435 175.510 -0.007 0.000 1.037 825 N CA 0.862 53.911 53.050 -0.002 0.000 0.851 825 N CB -0.503 37.984 38.487 -0.000 0.000 1.027 825 N HN 0.170 nan 8.380 nan 0.000 0.422 826 I N 0.372 120.936 120.570 -0.010 0.000 2.194 826 I HA -0.278 3.893 4.170 0.002 0.000 0.246 826 I C 2.106 178.213 176.117 -0.017 0.000 1.093 826 I CA 0.944 62.236 61.300 -0.015 0.000 1.355 826 I CB -0.169 37.819 38.000 -0.019 0.000 1.046 826 I HN 0.198 nan 8.210 nan 0.000 0.413 827 I N -0.023 120.539 120.570 -0.014 0.000 2.202 827 I HA -0.294 3.877 4.170 0.002 0.000 0.242 827 I C 1.771 177.879 176.117 -0.015 0.000 1.091 827 I CA 1.410 62.702 61.300 -0.015 0.000 1.368 827 I CB -0.275 37.723 38.000 -0.002 0.000 1.058 827 I HN 0.254 nan 8.210 nan 0.000 0.410 828 Q N 0.201 119.995 119.800 -0.009 0.000 2.291 828 Q HA 0.124 4.465 4.340 0.002 0.000 0.211 828 Q C 0.975 176.969 176.000 -0.010 0.000 0.925 828 Q CA 0.932 56.730 55.803 -0.008 0.000 0.949 828 Q CB 0.191 28.926 28.738 -0.005 0.000 1.015 828 Q HN 0.712 nan 8.270 nan 0.000 0.477 829 T N -1.085 113.461 114.554 -0.012 0.000 3.646 829 T HA 0.408 4.760 4.350 0.002 0.000 0.213 829 T C 0.460 175.151 174.700 -0.015 0.000 0.860 829 T CA 0.190 62.283 62.100 -0.012 0.000 1.045 829 T CB -0.584 68.279 68.868 -0.009 0.000 1.057 829 T HN 0.198 nan 8.240 nan 0.000 0.340 830 A N 1.302 124.113 122.820 -0.016 0.000 2.577 830 A HA 0.455 4.776 4.320 0.002 0.000 0.233 830 A C 0.345 177.915 177.584 -0.024 0.000 1.076 830 A CA 0.702 52.729 52.037 -0.017 0.000 0.767 830 A CB -0.276 18.714 19.000 -0.017 0.000 1.017 830 A HN 0.603 nan 8.150 nan 0.000 0.511 831 K N 1.594 121.980 120.400 -0.023 0.000 2.300 831 K HA 0.507 4.828 4.320 0.002 0.000 0.264 831 K C -0.629 175.952 176.600 -0.033 0.000 1.083 831 K CA -0.163 56.107 56.287 -0.029 0.000 0.958 831 K CB -0.080 32.407 32.500 -0.023 0.000 1.318 831 K HN 0.625 nan 8.250 nan 0.000 0.448 832 I N 0.230 120.772 120.570 -0.047 0.000 2.846 832 I HA 0.444 4.616 4.170 0.002 0.000 0.307 832 I C 0.119 176.190 176.117 -0.076 0.000 1.053 832 I CA -1.158 60.111 61.300 -0.052 0.000 1.050 832 I CB 1.902 39.872 38.000 -0.051 0.000 1.239 832 I HN 0.434 nan 8.210 nan 0.000 0.439 833 S N 2.799 118.457 115.700 -0.070 0.000 2.558 833 S HA 0.036 4.508 4.470 0.002 0.000 0.287 833 S C 0.963 175.467 174.600 -0.161 0.000 1.321 833 S CA 0.106 58.252 58.200 -0.089 0.000 1.048 833 S CB 1.046 64.212 63.200 -0.057 0.000 0.844 833 S HN 0.733 nan 8.310 nan 0.000 0.512 834 S N 2.171 117.739 115.700 -0.221 0.000 2.387 834 S HA -0.163 4.308 4.470 0.002 0.000 0.230 834 S C 1.927 176.216 174.600 -0.519 0.000 1.035 834 S CA 1.449 59.366 58.200 -0.472 0.000 1.014 834 S CB -0.503 62.438 63.200 -0.433 0.000 0.836 834 S HN 0.806 nan 8.310 nan 0.000 0.466 835 R N 0.724 121.114 120.500 -0.183 0.000 2.083 835 R HA -0.069 4.273 4.340 0.002 0.000 0.237 835 R C 1.973 178.275 176.300 0.004 0.000 1.137 835 R CA 1.494 57.592 56.100 -0.003 0.000 0.951 835 R CB -0.254 30.065 30.300 0.031 0.000 0.851 835 R HN 0.336 nan 8.270 nan 0.000 0.434 836 I N 0.923 121.466 120.570 -0.045 0.000 2.353 836 I HA -0.205 3.966 4.170 0.002 0.000 0.248 836 I C 2.329 178.427 176.117 -0.033 0.000 1.119 836 I CA 1.138 62.426 61.300 -0.020 0.000 1.417 836 I CB -0.993 36.991 38.000 -0.027 0.000 1.078 836 I HN 0.263 nan 8.210 nan 0.000 0.421 837 K N 1.051 121.377 120.400 -0.124 0.000 2.147 837 K HA -0.139 4.182 4.320 0.002 0.000 0.205 837 K C 2.199 178.785 176.600 -0.023 0.000 1.049 837 K CA 1.316 57.526 56.287 -0.130 0.000 0.936 837 K CB -0.091 32.259 32.500 -0.250 0.000 0.722 837 K HN 0.211 nan 8.250 nan 0.000 0.446 838 F N 0.735 120.690 119.950 0.009 0.000 2.234 838 F HA -0.083 4.446 4.527 0.003 0.000 0.296 838 F C 2.251 178.060 175.800 0.016 0.000 1.089 838 F CA 0.493 58.500 58.000 0.011 0.000 1.343 838 F CB 0.145 39.152 39.000 0.011 0.000 1.040 838 F HN -0.045 nan 8.300 nan 0.000 0.498 839 K N 0.679 121.195 120.400 0.193 0.000 2.026 839 K HA -0.147 4.175 4.320 0.002 0.000 0.208 839 K C 1.882 178.539 176.600 0.095 0.000 1.048 839 K CA 1.248 57.608 56.287 0.121 0.000 0.929 839 K CB -0.304 32.246 32.500 0.084 0.000 0.713 839 K HN 0.267 nan 8.250 nan 0.000 0.439 840 L N 0.570 121.837 121.223 0.073 0.000 2.056 840 L HA -0.159 4.183 4.340 0.002 0.000 0.207 840 L C 2.302 179.220 176.870 0.080 0.000 1.078 840 L CA 1.094 55.965 54.840 0.051 0.000 0.749 840 L CB -0.418 41.652 42.059 0.018 0.000 0.901 840 L HN 0.148 nan 8.230 nan 0.000 0.433 841 I N -0.040 120.589 120.570 0.098 0.000 2.493 841 I HA -0.254 3.917 4.170 0.002 0.000 0.254 841 I C 1.835 178.004 176.117 0.086 0.000 1.160 841 I CA 1.031 62.390 61.300 0.098 0.000 1.445 841 I CB -0.278 37.800 38.000 0.130 0.000 1.086 841 I HN 0.254 nan 8.210 nan 0.000 0.433 842 D N 0.715 121.170 120.400 0.092 0.000 2.162 842 D HA -0.080 4.561 4.640 0.002 0.000 0.203 842 D C 2.066 178.400 176.300 0.057 0.000 0.967 842 D CA 1.171 55.209 54.000 0.063 0.000 0.840 842 D CB -0.176 40.662 40.800 0.063 0.000 0.972 842 D HN 0.368 nan 8.370 nan 0.000 0.482 843 I N -0.345 120.285 120.570 0.100 0.000 2.439 843 I HA -0.077 4.094 4.170 0.002 0.000 0.251 843 I C 2.058 178.274 176.117 0.165 0.000 1.139 843 I CA 0.912 62.293 61.300 0.135 0.000 1.438 843 I CB -0.466 37.672 38.000 0.230 0.000 1.085 843 I HN -0.236 nan 8.210 nan 0.000 0.427 844 K N 1.603 122.132 120.400 0.215 0.000 2.057 844 K HA -0.221 4.100 4.320 0.002 0.000 0.207 844 K C 2.101 178.691 176.600 -0.017 0.000 1.049 844 K CA 1.879 58.273 56.287 0.178 0.000 0.931 844 K CB -0.168 32.430 32.500 0.164 0.000 0.714 844 K HN 0.646 nan 8.250 nan 0.000 0.440 845 E N 0.000 120.191 120.200 -0.014 0.000 2.158 845 E HA -0.140 4.211 4.350 0.002 0.000 0.191 845 E C 2.011 178.533 176.600 -0.130 0.000 0.982 845 E CA 0.349 56.725 56.400 -0.040 0.000 0.823 845 E CB -0.007 29.684 29.700 -0.014 0.000 0.766 845 E HN 0.107 nan 8.360 nan 0.000 0.468 846 L N 1.596 122.711 121.223 -0.179 0.000 2.056 846 L HA -0.117 4.225 4.340 0.002 0.000 0.207 846 L C 2.514 178.971 176.870 -0.688 0.000 1.078 846 L CA 2.005 56.661 54.840 -0.307 0.000 0.749 846 L CB -0.507 41.421 42.059 -0.220 0.000 0.901 846 L HN 0.061 nan 8.230 nan 0.000 0.433 847 R N -2.144 117.831 120.500 -0.874 0.000 2.080 847 R HA -0.141 4.200 4.340 0.002 0.000 0.222 847 R C 2.564 178.462 176.300 -0.669 0.000 1.107 847 R CA 1.286 56.620 56.100 -1.278 0.000 0.980 847 R CB -0.572 28.987 30.300 -1.235 0.000 0.879 847 R HN 0.588 nan 8.270 nan 0.000 0.439 848 H N -0.346 118.416 119.070 -0.513 0.000 2.355 848 H HA 0.011 4.568 4.556 0.002 0.000 0.303 848 H C 0.719 175.913 175.328 -0.223 0.000 1.061 848 H CA 1.588 57.441 56.048 -0.325 0.000 1.368 848 H CB 0.427 30.037 29.762 -0.253 0.000 1.412 848 H HN 0.276 nan 8.280 nan 0.000 0.523 849 D N 0.127 120.419 120.400 -0.180 0.000 2.269 849 D HA -0.035 4.606 4.640 0.002 0.000 0.220 849 D C 1.922 178.127 176.300 -0.158 0.000 0.962 849 D CA 0.446 54.349 54.000 -0.162 0.000 0.884 849 D CB 0.274 41.055 40.800 -0.032 0.000 1.023 849 D HN 0.159 nan 8.370 nan 0.000 0.484 850 K N 0.703 121.009 120.400 -0.157 0.000 2.400 850 K HA 0.025 4.346 4.320 0.002 0.000 0.194 850 K C 0.460 176.989 176.600 -0.119 0.000 1.033 850 K CA -0.059 56.159 56.287 -0.115 0.000 1.021 850 K CB -0.126 32.321 32.500 -0.089 0.000 0.808 850 K HN -0.037 nan 8.250 nan 0.000 0.505 851 N N -0.015 118.553 118.700 -0.219 0.000 2.725 851 N HA -0.207 4.534 4.740 0.002 0.000 0.249 851 N C -1.169 174.366 175.510 0.041 0.000 1.103 851 N CA 1.138 54.087 53.050 -0.167 0.000 0.707 851 N CB -1.166 37.294 38.487 -0.045 0.000 1.043 851 N HN 0.350 nan 8.380 nan 0.000 0.553 852 W N 0.000 121.295 121.300 -0.008 0.000 2.388 852 W HA 0.000 4.661 4.660 0.001 0.000 0.303 852 W CA 0.000 57.353 57.345 0.014 0.000 1.226 852 W CB 0.000 29.473 29.460 0.022 0.000 1.126 852 W HN 0.000 nan 8.180 nan 0.000 0.535