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 1jfz_1_D DATA FIRST_RESID 600 DATA SEQUENCE GMKMLEQLEK KLGYTFKDKS LLEKALTHVS YSKKEHYETL EFLGDALVNF DATA SEQUENCE FIVDLLVQYS PNKREGFLSP LKAYLISEEF FNLLAQKLEL HKFIRIKRGK DATA SEQUENCE INETIIGDVF EALWAAVYID SGRDANFTRE LFYKLFKEDI LSAIKEGR 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 600 G HA2 0.000 nan 3.960 nan 0.000 0.244 600 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 600 G C 0.000 174.904 174.900 0.006 0.000 0.946 600 G CA 0.000 45.102 45.100 0.004 0.000 0.502 601 M N -0.127 119.476 119.600 0.006 0.000 2.429 601 M HA 0.357 4.836 4.480 -0.000 0.000 0.265 601 M C 0.704 177.014 176.300 0.017 0.000 1.120 601 M CA 0.908 56.214 55.300 0.009 0.000 1.173 601 M CB -0.608 31.996 32.600 0.006 0.000 1.343 601 M HN 0.186 nan 8.290 nan 0.000 0.464 602 K N 1.754 122.165 120.400 0.018 0.000 2.838 602 K HA -0.011 4.309 4.320 -0.000 0.000 0.486 602 K C 0.325 176.951 176.600 0.043 0.000 1.156 602 K CA 0.036 56.341 56.287 0.031 0.000 0.809 602 K CB -1.115 31.409 32.500 0.040 0.000 1.880 602 K HN 0.369 nan 8.250 nan 0.000 0.439 603 M N -0.289 119.318 119.600 0.012 0.000 2.505 603 M HA 0.145 4.625 4.480 -0.000 0.000 0.230 603 M C -0.080 176.195 176.300 -0.042 0.000 1.153 603 M CA 0.499 55.779 55.300 -0.033 0.000 0.997 603 M CB -0.294 32.270 32.600 -0.060 0.000 1.606 603 M HN 0.280 nan 8.290 nan 0.000 0.481 604 L N 0.828 122.077 121.223 0.043 0.000 2.674 604 L HA 0.325 4.665 4.340 -0.000 0.000 0.182 604 L C 0.986 177.986 176.870 0.217 0.000 1.867 604 L CA -0.050 54.835 54.840 0.075 0.000 2.994 604 L CB -0.550 41.535 42.059 0.043 0.000 2.945 604 L HN 0.221 nan 8.230 nan 0.000 0.729 605 E N 0.409 120.689 120.200 0.134 0.000 2.379 605 E HA -0.084 4.266 4.350 -0.000 0.000 0.209 605 E C 0.057 176.686 176.600 0.050 0.000 1.284 605 E CA -0.074 56.384 56.400 0.095 0.000 1.333 605 E CB 0.090 29.791 29.700 0.000 0.000 1.307 605 E HN 0.205 nan 8.360 nan 0.000 0.441 606 Q N 0.542 120.420 119.800 0.129 0.000 2.259 606 Q HA 0.024 4.363 4.340 -0.000 0.000 0.228 606 Q C 0.859 176.850 176.000 -0.015 0.000 0.909 606 Q CA -0.006 55.842 55.803 0.075 0.000 0.948 606 Q CB 0.079 28.883 28.738 0.109 0.000 1.041 606 Q HN 0.299 nan 8.270 nan 0.000 0.445 607 L N -0.641 120.432 121.223 -0.250 0.000 2.341 607 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 607 L C 1.274 178.005 176.870 -0.230 0.000 1.115 607 L CA 1.491 56.012 54.840 -0.531 0.000 0.820 607 L CB 0.066 41.529 42.059 -0.993 0.000 0.944 607 L HN 0.256 nan 8.230 nan 0.000 0.452 608 E N -0.237 119.898 120.200 -0.109 0.000 2.150 608 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 608 E C 1.860 178.449 176.600 -0.018 0.000 0.985 608 E CA 1.173 57.567 56.400 -0.010 0.000 0.814 608 E CB -0.090 29.626 29.700 0.027 0.000 0.752 608 E HN 0.500 nan 8.360 nan 0.000 0.466 609 K N 1.933 122.316 120.400 -0.028 0.000 1.984 609 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 609 K C 1.971 178.560 176.600 -0.018 0.000 1.046 609 K CA 1.480 57.759 56.287 -0.013 0.000 0.934 609 K CB 0.114 32.614 32.500 -0.000 0.000 0.717 609 K HN -0.115 nan 8.250 nan 0.000 0.438 610 K N 0.830 121.208 120.400 -0.036 0.000 2.032 610 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 610 K C 2.195 178.769 176.600 -0.042 0.000 1.048 610 K CA 1.673 57.939 56.287 -0.035 0.000 0.927 610 K CB -0.317 32.156 32.500 -0.045 0.000 0.712 610 K HN 0.128 nan 8.250 nan 0.000 0.441 611 L N -0.278 120.907 121.223 -0.063 0.000 2.021 611 L HA -0.229 4.110 4.340 -0.000 0.000 0.215 611 L C 1.549 178.418 176.870 -0.003 0.000 1.074 611 L CA 1.862 56.671 54.840 -0.052 0.000 0.760 611 L CB -0.713 41.304 42.059 -0.071 0.000 0.889 611 L HN 0.739 nan 8.230 nan 0.000 0.433 612 G N -2.167 106.646 108.800 0.021 0.000 2.144 612 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.218 612 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.218 612 G C -0.270 174.714 174.900 0.140 0.000 0.988 612 G CA 0.065 45.196 45.100 0.052 0.000 0.659 612 G HN 0.330 nan 8.290 nan 0.000 0.522 613 Y N 1.052 121.333 120.300 -0.032 0.000 2.421 613 Y HA 0.637 5.187 4.550 -0.001 0.000 0.339 613 Y C -0.255 175.632 175.900 -0.022 0.000 0.996 613 Y CA -0.576 57.511 58.100 -0.023 0.000 1.046 613 Y CB 1.864 40.256 38.460 -0.113 0.000 1.226 613 Y HN 0.076 nan 8.280 nan 0.000 0.445 614 T N 7.491 121.610 114.554 -0.725 0.000 2.733 614 T HA 0.332 4.682 4.350 -0.000 0.000 0.294 614 T C -0.573 173.672 174.700 -0.758 0.000 0.956 614 T CA -0.171 61.621 62.100 -0.512 0.000 0.987 614 T CB -0.257 68.451 68.868 -0.267 0.000 0.920 614 T HN 0.393 nan 8.240 nan 0.000 0.470 615 F N 3.521 123.216 119.950 -0.424 0.000 2.529 615 F HA 0.145 4.673 4.527 0.001 0.000 0.365 615 F C 1.919 177.627 175.800 -0.154 0.000 1.102 615 F CA -0.153 57.711 58.000 -0.227 0.000 1.271 615 F CB 0.880 39.844 39.000 -0.060 0.000 1.120 615 F HN 0.448 nan 8.300 nan 0.000 0.579 616 K N 0.803 121.232 120.400 0.050 0.000 2.044 616 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 616 K C 0.183 176.842 176.600 0.098 0.000 1.049 616 K CA 0.856 57.170 56.287 0.046 0.000 0.945 616 K CB -0.236 32.283 32.500 0.033 0.000 0.724 616 K HN 0.422 nan 8.250 nan 0.000 0.440 617 D N 1.408 121.910 120.400 0.171 0.000 2.443 617 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 617 D C 0.225 176.622 176.300 0.163 0.000 1.097 617 D CA -0.140 53.945 54.000 0.143 0.000 0.865 617 D CB 1.156 42.035 40.800 0.133 0.000 1.034 617 D HN -0.187 nan 8.370 nan 0.000 0.511 618 K N 0.641 121.081 120.400 0.068 0.000 2.211 618 K HA -0.107 4.212 4.320 -0.000 0.000 0.203 618 K C 1.979 178.514 176.600 -0.109 0.000 1.050 618 K CA 0.951 57.210 56.287 -0.046 0.000 0.945 618 K CB 0.095 32.577 32.500 -0.029 0.000 0.732 618 K HN 0.386 nan 8.250 nan 0.000 0.451 619 S N 0.499 116.178 115.700 -0.035 0.000 2.419 619 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 619 S C 1.863 176.434 174.600 -0.049 0.000 1.016 619 S CA 0.851 59.032 58.200 -0.031 0.000 0.974 619 S CB -0.346 62.855 63.200 0.003 0.000 0.786 619 S HN 0.226 nan 8.310 nan 0.000 0.492 620 L N 0.251 121.449 121.223 -0.041 0.000 2.044 620 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 620 L C 2.697 179.454 176.870 -0.190 0.000 1.075 620 L CA 1.252 56.081 54.840 -0.019 0.000 0.747 620 L CB -0.464 41.690 42.059 0.158 0.000 0.903 620 L HN 0.362 nan 8.230 nan 0.000 0.435 621 L N -0.154 120.728 121.223 -0.568 0.000 1.989 621 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 621 L C 2.558 179.228 176.870 -0.334 0.000 1.071 621 L CA 1.616 55.988 54.840 -0.780 0.000 0.749 621 L CB -0.191 41.127 42.059 -1.234 0.000 0.890 621 L HN 0.303 nan 8.230 nan 0.000 0.431 622 E N -0.398 119.670 120.200 -0.221 0.000 2.085 622 E HA -0.312 4.037 4.350 -0.000 0.000 0.194 622 E C 2.161 178.740 176.600 -0.034 0.000 0.994 622 E CA 1.391 57.732 56.400 -0.099 0.000 0.801 622 E CB -0.098 29.574 29.700 -0.048 0.000 0.743 622 E HN 0.405 nan 8.360 nan 0.000 0.453 623 K N 0.466 120.854 120.400 -0.020 0.000 2.057 623 K HA -0.131 4.188 4.320 -0.000 0.000 0.207 623 K C 2.143 178.805 176.600 0.104 0.000 1.049 623 K CA 1.023 57.336 56.287 0.044 0.000 0.931 623 K CB -0.085 32.431 32.500 0.027 0.000 0.714 623 K HN 0.064 nan 8.250 nan 0.000 0.440 624 A N 0.877 123.725 122.820 0.046 0.000 1.972 624 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 624 A C 1.909 179.512 177.584 0.031 0.000 1.169 624 A CA 1.152 53.223 52.037 0.057 0.000 0.635 624 A CB -0.313 18.662 19.000 -0.041 0.000 0.810 624 A HN 0.287 nan 8.150 nan 0.000 0.446 625 L N -0.646 120.576 121.223 -0.001 0.000 2.529 625 L HA 0.050 4.389 4.340 -0.000 0.000 0.223 625 L C 0.161 177.066 176.870 0.058 0.000 1.113 625 L CA 0.132 54.964 54.840 -0.015 0.000 0.861 625 L CB -0.033 41.998 42.059 -0.046 0.000 1.012 625 L HN 0.146 nan 8.230 nan 0.000 0.461 626 T N -0.067 114.584 114.554 0.162 0.000 2.771 626 T HA 0.181 4.530 4.350 -0.000 0.000 0.291 626 T C -0.195 174.779 174.700 0.457 0.000 0.954 626 T CA -0.238 61.995 62.100 0.221 0.000 1.045 626 T CB 0.890 69.876 68.868 0.197 0.000 0.917 626 T HN 0.083 nan 8.240 nan 0.000 0.484 627 H N 2.470 121.729 119.070 0.315 0.000 2.488 627 H HA 0.257 4.813 4.556 -0.001 0.000 0.347 627 H C 1.085 176.488 175.328 0.125 0.000 1.174 627 H CA -0.654 55.578 56.048 0.306 0.000 1.307 627 H CB 1.327 31.258 29.762 0.282 0.000 1.517 627 H HN 0.362 nan 8.280 nan 0.000 0.554 628 V N 2.423 121.839 119.914 -0.829 0.000 2.332 628 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 628 V C 2.644 178.706 176.094 -0.052 0.000 1.055 628 V CA 1.978 63.952 62.300 -0.542 0.000 1.038 628 V CB -1.311 30.027 31.823 -0.808 0.000 0.651 628 V HN 0.801 nan 8.190 nan 0.000 0.450 629 S N 0.252 116.081 115.700 0.214 0.000 2.359 629 S HA -0.358 4.112 4.470 -0.000 0.000 0.222 629 S C 2.036 176.759 174.600 0.204 0.000 1.038 629 S CA 2.008 60.352 58.200 0.239 0.000 1.051 629 S CB -1.113 62.269 63.200 0.304 0.000 0.944 629 S HN 0.579 nan 8.310 nan 0.000 0.433 630 Y N 2.612 123.002 120.300 0.151 0.000 2.151 630 Y HA 0.011 4.562 4.550 0.001 0.000 0.284 630 Y C 1.359 177.309 175.900 0.083 0.000 1.166 630 Y CA 1.420 59.584 58.100 0.108 0.000 1.163 630 Y CB -0.170 38.367 38.460 0.128 0.000 0.974 630 Y HN 0.494 nan 8.280 nan 0.000 0.511 631 S N -0.782 115.060 115.700 0.237 0.000 2.689 631 S HA 0.271 4.741 4.470 -0.000 0.000 0.274 631 S C -0.266 174.438 174.600 0.172 0.000 1.176 631 S CA -0.862 57.428 58.200 0.151 0.000 1.014 631 S CB 1.098 64.418 63.200 0.200 0.000 1.071 631 S HN 0.279 nan 8.310 nan 0.000 0.478 632 K N 2.894 123.362 120.400 0.113 0.000 2.525 632 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 632 K C 1.506 178.174 176.600 0.114 0.000 1.029 632 K CA 0.385 56.748 56.287 0.128 0.000 1.029 632 K CB 0.136 32.666 32.500 0.051 0.000 0.814 632 K HN 0.635 nan 8.250 nan 0.000 0.503 633 K N 0.416 120.854 120.400 0.064 0.000 2.435 633 K HA 0.059 4.379 4.320 -0.000 0.000 0.199 633 K C -0.087 176.465 176.600 -0.080 0.000 1.153 633 K CA 0.274 56.552 56.287 -0.016 0.000 0.974 633 K CB 0.983 33.479 32.500 -0.007 0.000 0.997 633 K HN -0.190 nan 8.250 nan 0.000 0.547 634 E N 2.159 122.335 120.200 -0.040 0.000 3.626 634 E HA 0.107 4.457 4.350 -0.000 0.000 0.245 634 E C -1.066 175.533 176.600 -0.003 0.000 1.236 634 E CA -0.379 55.983 56.400 -0.063 0.000 1.072 634 E CB 0.619 30.323 29.700 0.006 0.000 1.309 634 E HN 0.454 nan 8.360 nan 0.000 0.400 635 H N -1.246 117.819 119.070 -0.009 0.000 3.117 635 H HA 0.288 4.843 4.556 -0.001 0.000 0.288 635 H C 0.455 175.783 175.328 0.001 0.000 1.604 635 H CA -0.695 55.342 56.048 -0.019 0.000 1.488 635 H CB 0.404 30.065 29.762 -0.169 0.000 1.813 635 H HN 0.175 nan 8.280 nan 0.000 0.817 636 Y N -1.344 119.102 120.300 0.243 0.000 2.466 636 Y HA 0.193 4.742 4.550 -0.001 0.000 0.272 636 Y C 2.092 178.101 175.900 0.182 0.000 1.169 636 Y CA 0.140 58.331 58.100 0.153 0.000 1.285 636 Y CB -0.204 38.332 38.460 0.127 0.000 1.078 636 Y HN 0.746 nan 8.280 nan 0.000 0.523 637 E N 1.449 121.677 120.200 0.047 0.000 2.021 637 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 637 E C 1.495 178.179 176.600 0.140 0.000 1.015 637 E CA 2.608 59.043 56.400 0.059 0.000 0.824 637 E CB -0.241 29.518 29.700 0.098 0.000 0.762 637 E HN 0.504 nan 8.360 nan 0.000 0.454 638 T N 1.842 116.441 114.554 0.075 0.000 2.635 638 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 638 T C 1.969 176.788 174.700 0.199 0.000 1.040 638 T CA 1.606 63.764 62.100 0.097 0.000 1.156 638 T CB -0.361 68.522 68.868 0.024 0.000 0.863 638 T HN 0.178 nan 8.240 nan 0.000 0.430 639 L N 0.827 122.156 121.223 0.176 0.000 2.081 639 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 639 L C 2.826 179.828 176.870 0.221 0.000 1.080 639 L CA 1.884 56.839 54.840 0.192 0.000 0.754 639 L CB -0.605 41.560 42.059 0.176 0.000 0.893 639 L HN 0.435 nan 8.230 nan 0.000 0.433 640 E N 0.245 120.614 120.200 0.282 0.000 2.110 640 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 640 E C 2.053 178.800 176.600 0.245 0.000 0.988 640 E CA 1.294 57.862 56.400 0.280 0.000 0.804 640 E CB -0.539 29.395 29.700 0.390 0.000 0.745 640 E HN 0.324 nan 8.360 nan 0.000 0.458 641 F N 1.069 121.089 119.950 0.116 0.000 2.043 641 F HA -0.177 4.350 4.527 -0.001 0.000 0.297 641 F C 2.133 177.971 175.800 0.063 0.000 1.121 641 F CA 1.982 60.032 58.000 0.082 0.000 1.199 641 F CB -0.592 38.447 39.000 0.065 0.000 0.968 641 F HN 0.146 nan 8.300 nan 0.000 0.478 642 L N -0.448 120.849 121.223 0.123 0.000 2.046 642 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 642 L C 2.558 179.391 176.870 -0.061 0.000 1.077 642 L CA 1.646 56.489 54.840 0.006 0.000 0.747 642 L CB -1.306 40.832 42.059 0.133 0.000 0.896 642 L HN 0.374 nan 8.230 nan 0.000 0.432 643 G N -0.378 108.429 108.800 0.011 0.000 2.446 643 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.217 643 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.217 643 G C 1.170 176.023 174.900 -0.078 0.000 1.168 643 G CA 1.064 46.149 45.100 -0.025 0.000 0.771 643 G HN 0.509 nan 8.290 nan 0.000 0.551 644 D N 1.329 121.715 120.400 -0.024 0.000 2.126 644 D HA -0.121 4.518 4.640 -0.000 0.000 0.190 644 D C 2.654 178.901 176.300 -0.088 0.000 1.001 644 D CA 2.116 56.119 54.000 0.004 0.000 0.841 644 D CB -0.688 40.110 40.800 -0.002 0.000 0.949 644 D HN 0.270 nan 8.370 nan 0.000 0.446 645 A N 0.378 123.088 122.820 -0.184 0.000 1.933 645 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 645 A C 2.589 180.031 177.584 -0.236 0.000 1.175 645 A CA 1.327 53.243 52.037 -0.202 0.000 0.628 645 A CB -0.914 17.937 19.000 -0.249 0.000 0.814 645 A HN 0.446 nan 8.150 nan 0.000 0.444 646 L N -0.535 120.487 121.223 -0.335 0.000 1.976 646 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 646 L C 2.532 178.868 176.870 -0.891 0.000 1.071 646 L CA 1.718 56.197 54.840 -0.602 0.000 0.746 646 L CB -0.368 41.335 42.059 -0.593 0.000 0.890 646 L HN 0.273 nan 8.230 nan 0.000 0.432 647 V N 0.251 119.794 119.914 -0.618 0.000 2.515 647 V HA -0.267 3.852 4.120 -0.000 0.000 0.250 647 V C 2.207 178.121 176.094 -0.300 0.000 1.058 647 V CA 1.830 63.757 62.300 -0.621 0.000 1.064 647 V CB -0.691 30.962 31.823 -0.283 0.000 0.675 647 V HN 0.565 nan 8.190 nan 0.000 0.461 648 N N 0.588 119.215 118.700 -0.121 0.000 2.036 648 N HA -0.281 4.459 4.740 -0.000 0.000 0.195 648 N C 1.764 177.266 175.510 -0.012 0.000 1.037 648 N CA 2.304 55.343 53.050 -0.018 0.000 0.855 648 N CB -0.439 38.042 38.487 -0.010 0.000 1.033 648 N HN 0.455 nan 8.380 nan 0.000 0.423 649 F N 0.353 120.182 119.950 -0.202 0.000 2.095 649 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 649 F C 1.747 177.576 175.800 0.048 0.000 1.104 649 F CA 1.291 59.226 58.000 -0.108 0.000 1.232 649 F CB -0.800 38.096 39.000 -0.174 0.000 0.987 649 F HN -0.003 nan 8.300 nan 0.000 0.475 650 F N 0.549 120.079 119.950 -0.699 0.000 2.154 650 F HA -0.189 4.338 4.527 -0.001 0.000 0.301 650 F C 2.249 177.904 175.800 -0.241 0.000 1.087 650 F CA 1.001 58.536 58.000 -0.775 0.000 1.274 650 F CB -1.474 36.893 39.000 -1.055 0.000 1.009 650 F HN 0.071 nan 8.300 nan 0.000 0.485 651 I N -0.913 119.692 120.570 0.058 0.000 2.333 651 I HA -0.156 4.013 4.170 -0.000 0.000 0.246 651 I C 2.380 178.552 176.117 0.092 0.000 1.106 651 I CA 0.699 62.090 61.300 0.151 0.000 1.411 651 I CB -0.939 37.160 38.000 0.164 0.000 1.082 651 I HN -0.167 nan 8.210 nan 0.000 0.420 652 V N 0.603 120.554 119.914 0.061 0.000 2.332 652 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 652 V C 2.242 178.388 176.094 0.086 0.000 1.055 652 V CA 2.223 64.569 62.300 0.077 0.000 1.038 652 V CB -0.672 31.213 31.823 0.104 0.000 0.651 652 V HN 0.406 nan 8.190 nan 0.000 0.450 653 D N -0.441 119.995 120.400 0.060 0.000 2.117 653 D HA -0.135 4.504 4.640 -0.000 0.000 0.197 653 D C 1.930 178.289 176.300 0.098 0.000 0.987 653 D CA 0.971 55.018 54.000 0.079 0.000 0.829 653 D CB -0.109 40.686 40.800 -0.009 0.000 0.961 653 D HN 0.202 nan 8.370 nan 0.000 0.460 654 L N 0.636 121.920 121.223 0.101 0.000 1.970 654 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 654 L C 2.550 179.536 176.870 0.194 0.000 1.071 654 L CA 1.289 56.199 54.840 0.116 0.000 0.751 654 L CB -1.140 40.920 42.059 0.003 0.000 0.889 654 L HN 0.208 nan 8.230 nan 0.000 0.432 655 L N -1.188 120.113 121.223 0.131 0.000 2.034 655 L HA -0.316 4.024 4.340 -0.000 0.000 0.217 655 L C 2.360 179.296 176.870 0.110 0.000 1.077 655 L CA 1.514 56.425 54.840 0.119 0.000 0.769 655 L CB -0.272 41.837 42.059 0.082 0.000 0.890 655 L HN 0.125 nan 8.230 nan 0.000 0.435 656 V N -0.879 119.085 119.914 0.082 0.000 2.759 656 V HA -0.262 3.857 4.120 -0.000 0.000 0.256 656 V C 2.242 178.332 176.094 -0.006 0.000 1.080 656 V CA 1.537 63.867 62.300 0.051 0.000 1.101 656 V CB -0.301 31.552 31.823 0.051 0.000 0.698 656 V HN 0.547 nan 8.190 nan 0.000 0.477 657 Q N -1.519 118.255 119.800 -0.044 0.000 2.259 657 Q HA 0.032 4.371 4.340 -0.000 0.000 0.201 657 Q C 0.840 176.582 176.000 -0.431 0.000 0.938 657 Q CA 0.973 56.619 55.803 -0.261 0.000 0.872 657 Q CB 0.230 28.750 28.738 -0.362 0.000 0.971 657 Q HN 0.708 nan 8.270 nan 0.000 0.494 658 Y N -0.124 120.173 120.300 -0.005 0.000 2.751 658 Y HA 0.304 4.854 4.550 -0.000 0.000 0.289 658 Y C -0.062 175.857 175.900 0.032 0.000 1.110 658 Y CA -0.453 57.646 58.100 -0.002 0.000 1.251 658 Y CB 1.137 39.584 38.460 -0.022 0.000 1.178 658 Y HN -0.165 nan 8.280 nan 0.000 0.540 659 S N 0.313 116.087 115.700 0.123 0.000 2.473 659 S HA 0.387 4.856 4.470 -0.000 0.000 0.307 659 S C -1.870 172.750 174.600 0.034 0.000 1.094 659 S CA -1.791 56.510 58.200 0.168 0.000 1.070 659 S CB 1.398 64.758 63.200 0.267 0.000 1.019 659 S HN -0.034 nan 8.310 nan 0.000 0.480 660 P HA -0.125 nan 4.420 nan 0.000 0.211 660 P C -0.053 177.047 177.300 -0.333 0.000 1.181 660 P CA 1.213 64.195 63.100 -0.196 0.000 0.929 660 P CB -0.119 31.419 31.700 -0.269 0.000 0.789 661 N N -1.062 117.201 118.700 -0.727 0.000 2.499 661 N HA 0.110 4.850 4.740 -0.000 0.000 0.281 661 N C 0.233 175.619 175.510 -0.206 0.000 1.098 661 N CA -0.186 52.518 53.050 -0.577 0.000 0.979 661 N CB 0.466 38.418 38.487 -0.892 0.000 1.121 661 N HN -0.322 nan 8.380 nan 0.000 0.466 662 K N 1.502 121.845 120.400 -0.095 0.000 2.437 662 K HA 0.238 4.557 4.320 -0.000 0.000 0.205 662 K C -0.419 176.197 176.600 0.026 0.000 1.026 662 K CA 0.025 56.308 56.287 -0.006 0.000 1.153 662 K CB 0.241 32.725 32.500 -0.025 0.000 0.863 662 K HN 0.475 nan 8.250 nan 0.000 0.502 663 R N 0.174 120.699 120.500 0.041 0.000 2.428 663 R HA 0.156 4.496 4.340 -0.000 0.000 0.294 663 R C 0.515 176.873 176.300 0.098 0.000 1.000 663 R CA -0.524 55.610 56.100 0.056 0.000 0.960 663 R CB 0.933 31.256 30.300 0.037 0.000 1.076 663 R HN -0.068 nan 8.270 nan 0.000 0.475 664 E N 1.879 122.119 120.200 0.067 0.000 2.169 664 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 664 E C 1.858 178.496 176.600 0.064 0.000 1.016 664 E CA 2.254 58.689 56.400 0.058 0.000 0.817 664 E CB -0.210 29.512 29.700 0.037 0.000 0.736 664 E HN 0.899 nan 8.360 nan 0.000 0.462 665 G N -0.724 108.122 108.800 0.076 0.000 2.394 665 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.214 665 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.214 665 G C 1.486 176.446 174.900 0.100 0.000 1.176 665 G CA 0.573 45.716 45.100 0.071 0.000 0.786 665 G HN 0.371 nan 8.290 nan 0.000 0.533 666 F N 1.286 121.232 119.950 -0.007 0.000 2.113 666 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 666 F C 2.434 178.229 175.800 -0.009 0.000 1.103 666 F CA 1.039 59.033 58.000 -0.010 0.000 1.248 666 F CB -0.159 38.835 39.000 -0.010 0.000 0.999 666 F HN 0.001 nan 8.300 nan 0.000 0.475 667 L N -0.555 120.774 121.223 0.177 0.000 2.012 667 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 667 L C 2.580 179.432 176.870 -0.031 0.000 1.073 667 L CA 1.607 56.494 54.840 0.079 0.000 0.748 667 L CB -1.222 40.910 42.059 0.122 0.000 0.891 667 L HN 0.146 nan 8.230 nan 0.000 0.431 668 S N -0.081 115.608 115.700 -0.019 0.000 2.353 668 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 668 S C -0.355 174.203 174.600 -0.070 0.000 1.035 668 S CA 1.712 59.892 58.200 -0.033 0.000 1.025 668 S CB -1.191 61.999 63.200 -0.016 0.000 0.902 668 S HN 0.335 nan 8.310 nan 0.000 0.440 669 P HA -0.107 nan 4.420 nan 0.000 0.214 669 P C 1.524 178.744 177.300 -0.133 0.000 1.163 669 P CA 0.971 63.998 63.100 -0.121 0.000 0.889 669 P CB -0.142 31.460 31.700 -0.164 0.000 0.790 670 L N 0.320 121.418 121.223 -0.208 0.000 1.989 670 L HA -0.186 4.153 4.340 -0.000 0.000 0.211 670 L C 2.861 179.682 176.870 -0.082 0.000 1.071 670 L CA 2.057 56.796 54.840 -0.169 0.000 0.749 670 L CB -1.229 40.691 42.059 -0.231 0.000 0.890 670 L HN -0.074 nan 8.230 nan 0.000 0.431 671 K N -0.416 119.936 120.400 -0.081 0.000 2.049 671 K HA -0.340 3.980 4.320 -0.000 0.000 0.219 671 K C 1.983 178.536 176.600 -0.078 0.000 1.056 671 K CA 2.139 58.389 56.287 -0.062 0.000 0.946 671 K CB -0.416 32.062 32.500 -0.037 0.000 0.723 671 K HN 0.349 nan 8.250 nan 0.000 0.453 672 A N 0.247 123.029 122.820 -0.063 0.000 1.958 672 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 672 A C 2.091 179.636 177.584 -0.066 0.000 1.178 672 A CA 1.883 53.883 52.037 -0.061 0.000 0.642 672 A CB -0.917 18.059 19.000 -0.040 0.000 0.816 672 A HN 0.695 nan 8.150 nan 0.000 0.453 673 Y N 0.306 120.499 120.300 -0.179 0.000 2.130 673 Y HA 0.004 4.554 4.550 -0.000 0.000 0.287 673 Y C 1.773 177.506 175.900 -0.278 0.000 1.124 673 Y CA 1.660 59.638 58.100 -0.203 0.000 1.118 673 Y CB -0.504 37.820 38.460 -0.228 0.000 0.994 673 Y HN 0.161 nan 8.280 nan 0.000 0.497 674 L N 1.543 122.464 121.223 -0.504 0.000 2.642 674 L HA -0.085 4.255 4.340 -0.000 0.000 0.236 674 L C 1.409 178.090 176.870 -0.316 0.000 1.169 674 L CA 1.010 55.386 54.840 -0.774 0.000 0.851 674 L CB -0.665 41.112 42.059 -0.469 0.000 0.968 674 L HN 0.502 nan 8.230 nan 0.000 0.453 675 I N -3.512 116.834 120.570 -0.372 0.000 3.833 675 I HA 0.268 4.438 4.170 -0.000 0.000 0.328 675 I C 0.774 176.408 176.117 -0.804 0.000 1.554 675 I CA -0.514 60.438 61.300 -0.581 0.000 1.116 675 I CB 0.155 37.979 38.000 -0.292 0.000 1.182 675 I HN 0.065 nan 8.210 nan 0.000 0.459 676 S N -0.316 115.020 115.700 -0.607 0.000 2.655 676 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 676 S C 0.971 175.320 174.600 -0.419 0.000 1.240 676 S CA -0.277 57.670 58.200 -0.423 0.000 0.986 676 S CB 1.833 64.873 63.200 -0.267 0.000 0.985 676 S HN 0.451 nan 8.310 nan 0.000 0.562 677 E N 0.384 120.476 120.200 -0.181 0.000 2.077 677 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 677 E C 1.894 178.473 176.600 -0.036 0.000 0.989 677 E CA 1.277 57.654 56.400 -0.038 0.000 0.800 677 E CB -0.184 29.518 29.700 0.004 0.000 0.746 677 E HN 0.850 nan 8.360 nan 0.000 0.452 678 E N -0.394 119.770 120.200 -0.059 0.000 2.023 678 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 678 E C 1.920 178.481 176.600 -0.065 0.000 1.003 678 E CA 1.382 57.763 56.400 -0.032 0.000 0.809 678 E CB -0.240 29.475 29.700 0.024 0.000 0.755 678 E HN 0.222 nan 8.360 nan 0.000 0.449 679 F N 0.073 119.811 119.950 -0.354 0.000 2.234 679 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 679 F C 1.854 177.525 175.800 -0.215 0.000 1.087 679 F CA 0.913 58.679 58.000 -0.390 0.000 1.340 679 F CB -0.120 38.442 39.000 -0.731 0.000 1.031 679 F HN 0.080 nan 8.300 nan 0.000 0.500 680 F N 0.931 120.677 119.950 -0.341 0.000 2.102 680 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 680 F C 2.513 177.875 175.800 -0.730 0.000 1.105 680 F CA 1.279 58.920 58.000 -0.598 0.000 1.239 680 F CB -1.501 37.340 39.000 -0.264 0.000 0.991 680 F HN 0.065 nan 8.300 nan 0.000 0.474 681 N N 0.311 118.893 118.700 -0.196 0.000 2.149 681 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 681 N C 1.906 177.259 175.510 -0.262 0.000 1.019 681 N CA 0.732 53.669 53.050 -0.188 0.000 0.857 681 N CB -0.332 38.111 38.487 -0.074 0.000 0.997 681 N HN 0.131 nan 8.380 nan 0.000 0.426 682 L N 1.397 122.426 121.223 -0.322 0.000 2.265 682 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 682 L C 1.877 178.462 176.870 -0.475 0.000 1.117 682 L CA 1.187 55.822 54.840 -0.342 0.000 0.782 682 L CB -0.335 41.505 42.059 -0.364 0.000 0.914 682 L HN 0.184 nan 8.230 nan 0.000 0.441 683 L N -2.327 118.443 121.223 -0.756 0.000 2.408 683 L HA 0.129 4.468 4.340 -0.000 0.000 0.215 683 L C 2.464 179.029 176.870 -0.508 0.000 1.081 683 L CA 0.615 54.941 54.840 -0.858 0.000 0.840 683 L CB -0.711 40.408 42.059 -1.567 0.000 1.002 683 L HN 0.174 nan 8.230 nan 0.000 0.468 684 A N 0.418 122.938 122.820 -0.499 0.000 1.902 684 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 684 A C 2.244 179.828 177.584 0.001 0.000 1.181 684 A CA 1.258 53.228 52.037 -0.112 0.000 0.623 684 A CB -0.368 18.587 19.000 -0.074 0.000 0.818 684 A HN 0.456 nan 8.150 nan 0.000 0.443 685 Q N 0.300 120.089 119.800 -0.018 0.000 2.197 685 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 685 Q C 1.759 177.793 176.000 0.057 0.000 0.984 685 Q CA 1.613 57.448 55.803 0.053 0.000 0.869 685 Q CB -0.493 28.274 28.738 0.049 0.000 0.906 685 Q HN 0.690 nan 8.270 nan 0.000 0.426 686 K N 0.532 120.966 120.400 0.058 0.000 2.152 686 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 686 K C 2.061 178.743 176.600 0.137 0.000 1.048 686 K CA 0.974 57.334 56.287 0.122 0.000 0.933 686 K CB -0.035 32.609 32.500 0.240 0.000 0.721 686 K HN 0.226 nan 8.250 nan 0.000 0.447 687 L N 0.045 121.356 121.223 0.146 0.000 2.513 687 L HA 0.053 4.393 4.340 -0.000 0.000 0.222 687 L C 0.044 176.976 176.870 0.103 0.000 1.096 687 L CA 0.159 55.056 54.840 0.096 0.000 0.857 687 L CB -0.017 42.104 42.059 0.104 0.000 1.026 687 L HN 0.189 nan 8.230 nan 0.000 0.469 688 E N -0.228 120.020 120.200 0.079 0.000 2.694 688 E HA -0.248 4.101 4.350 -0.000 0.000 0.272 688 E C 1.232 177.818 176.600 -0.023 0.000 1.040 688 E CA 0.050 56.426 56.400 -0.039 0.000 0.809 688 E CB -1.618 28.136 29.700 0.090 0.000 1.389 688 E HN 0.431 nan 8.360 nan 0.000 0.413 689 L N 0.675 121.928 121.223 0.050 0.000 2.129 689 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 689 L C 2.699 179.623 176.870 0.090 0.000 1.087 689 L CA 2.370 57.301 54.840 0.152 0.000 0.757 689 L CB -0.758 41.360 42.059 0.098 0.000 0.896 689 L HN 0.537 nan 8.230 nan 0.000 0.434 690 H N -0.702 118.428 119.070 0.100 0.000 2.518 690 H HA -0.136 4.420 4.556 -0.001 0.000 0.289 690 H C 1.507 176.817 175.328 -0.030 0.000 1.051 690 H CA 0.692 56.753 56.048 0.021 0.000 1.280 690 H CB -0.148 29.611 29.762 -0.005 0.000 1.380 690 H HN 0.394 nan 8.280 nan 0.000 0.566 691 K N 0.237 120.462 120.400 -0.291 0.000 2.314 691 K HA 0.064 4.384 4.320 -0.000 0.000 0.198 691 K C 0.910 177.220 176.600 -0.483 0.000 1.045 691 K CA 0.441 56.502 56.287 -0.377 0.000 0.988 691 K CB 0.212 32.344 32.500 -0.613 0.000 0.783 691 K HN 0.218 nan 8.250 nan 0.000 0.484 692 F N 0.960 120.840 119.950 -0.116 0.000 2.765 692 F HA 0.125 4.653 4.527 0.001 0.000 0.302 692 F C 0.614 176.345 175.800 -0.115 0.000 1.111 692 F CA -0.292 57.642 58.000 -0.109 0.000 1.359 692 F CB 0.130 39.062 39.000 -0.113 0.000 1.097 692 F HN -0.167 nan 8.300 nan 0.000 0.577 693 I N 1.870 122.460 120.570 0.033 0.000 2.517 693 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 693 I C 0.419 176.478 176.117 -0.096 0.000 1.106 693 I CA -0.202 61.090 61.300 -0.014 0.000 1.402 693 I CB 0.154 38.158 38.000 0.007 0.000 1.399 693 I HN 0.029 nan 8.210 nan 0.000 0.535 694 R N 6.927 127.319 120.500 -0.180 0.000 2.205 694 R HA 0.643 4.982 4.340 -0.000 0.000 0.342 694 R C -0.361 175.797 176.300 -0.235 0.000 1.058 694 R CA -0.131 55.687 56.100 -0.470 0.000 0.904 694 R CB 1.042 30.725 30.300 -1.028 0.000 1.089 694 R HN 0.623 nan 8.270 nan 0.000 0.471 695 I N 0.958 121.496 120.570 -0.054 0.000 2.841 695 I HA 0.264 4.434 4.170 -0.000 0.000 0.298 695 I C -0.843 175.375 176.117 0.169 0.000 1.304 695 I CA -1.052 60.329 61.300 0.135 0.000 1.019 695 I CB 1.657 39.660 38.000 0.005 0.000 1.282 695 I HN 0.382 nan 8.210 nan 0.000 0.432 696 K N 6.273 126.796 120.400 0.205 0.000 2.530 696 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 696 K C -0.290 176.350 176.600 0.068 0.000 1.004 696 K CA 0.040 56.410 56.287 0.137 0.000 1.071 696 K CB 0.230 32.793 32.500 0.105 0.000 0.876 696 K HN 0.567 nan 8.250 nan 0.000 0.487 697 R N 0.715 121.251 120.500 0.059 0.000 2.638 697 R HA -0.031 4.308 4.340 -0.000 0.000 0.268 697 R C 1.225 177.532 176.300 0.011 0.000 1.006 697 R CA 0.894 57.012 56.100 0.030 0.000 1.088 697 R CB -0.204 30.113 30.300 0.028 0.000 0.950 697 R HN 0.983 nan 8.270 nan 0.000 0.419 698 G N 1.802 110.601 108.800 -0.003 0.000 2.213 698 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.236 698 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.236 698 G C 0.200 175.087 174.900 -0.021 0.000 0.991 698 G CA 0.479 45.572 45.100 -0.011 0.000 0.629 698 G HN 0.643 nan 8.290 nan 0.000 0.517 699 K N 0.908 121.288 120.400 -0.033 0.000 3.237 699 K HA 0.620 4.939 4.320 -0.000 0.000 0.197 699 K C 1.230 177.786 176.600 -0.074 0.000 1.133 699 K CA -0.699 55.562 56.287 -0.045 0.000 0.944 699 K CB 0.323 32.800 32.500 -0.038 0.000 0.952 699 K HN 0.283 nan 8.250 nan 0.000 0.515 700 I N 0.610 121.143 120.570 -0.061 0.000 2.834 700 I HA 0.009 4.179 4.170 -0.000 0.000 0.177 700 I C 0.549 176.641 176.117 -0.041 0.000 1.044 700 I CA 0.048 61.309 61.300 -0.065 0.000 1.375 700 I CB -0.536 37.440 38.000 -0.039 0.000 1.213 700 I HN 0.578 nan 8.210 nan 0.000 0.420 701 N N -0.452 118.234 118.700 -0.024 0.000 5.607 701 N HA -0.087 4.653 4.740 -0.000 0.000 0.241 701 N C -0.288 175.225 175.510 0.005 0.000 1.111 701 N CA -0.156 52.889 53.050 -0.008 0.000 0.812 701 N CB -0.158 38.331 38.487 0.004 0.000 1.685 701 N HN 0.323 nan 8.380 nan 0.000 0.462 702 E N -0.128 120.079 120.200 0.011 0.000 2.478 702 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 702 E C 0.687 177.318 176.600 0.051 0.000 1.045 702 E CA 0.764 57.177 56.400 0.021 0.000 0.868 702 E CB 0.253 29.959 29.700 0.010 0.000 0.885 702 E HN 0.468 nan 8.360 nan 0.000 0.505 703 T N 1.516 116.106 114.554 0.061 0.000 2.735 703 T HA -0.037 4.313 4.350 -0.000 0.000 0.256 703 T C 1.911 176.685 174.700 0.122 0.000 1.042 703 T CA 0.528 62.685 62.100 0.096 0.000 1.147 703 T CB -0.065 68.861 68.868 0.095 0.000 0.865 703 T HN 0.226 nan 8.240 nan 0.000 0.421 704 I N 0.824 121.463 120.570 0.115 0.000 2.361 704 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 704 I C 2.027 178.143 176.117 -0.003 0.000 1.133 704 I CA 1.527 62.907 61.300 0.133 0.000 1.413 704 I CB -0.263 37.827 38.000 0.150 0.000 1.073 704 I HN 0.253 nan 8.210 nan 0.000 0.424 705 I N 1.394 121.978 120.570 0.023 0.000 2.226 705 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 705 I C 2.686 178.836 176.117 0.055 0.000 1.100 705 I CA 1.478 62.791 61.300 0.022 0.000 1.374 705 I CB -0.970 37.058 38.000 0.046 0.000 1.057 705 I HN 0.362 nan 8.210 nan 0.000 0.413 706 G N 0.606 109.468 108.800 0.103 0.000 2.421 706 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 706 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 706 G C 1.227 176.258 174.900 0.218 0.000 1.171 706 G CA 0.856 46.081 45.100 0.209 0.000 0.775 706 G HN 0.287 nan 8.290 nan 0.000 0.543 707 D N 0.416 120.914 120.400 0.163 0.000 2.104 707 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 707 D C 2.745 179.030 176.300 -0.026 0.000 0.994 707 D CA 0.859 54.950 54.000 0.152 0.000 0.830 707 D CB -0.725 40.247 40.800 0.286 0.000 0.959 707 D HN 0.176 nan 8.370 nan 0.000 0.452 708 V N 1.065 120.816 119.914 -0.270 0.000 2.469 708 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 708 V C 2.138 178.186 176.094 -0.078 0.000 1.064 708 V CA 1.121 63.230 62.300 -0.318 0.000 1.066 708 V CB -0.594 31.024 31.823 -0.342 0.000 0.667 708 V HN 0.072 nan 8.190 nan 0.000 0.461 709 F N 1.323 121.186 119.950 -0.145 0.000 2.126 709 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 709 F C 2.337 178.105 175.800 -0.053 0.000 1.096 709 F CA 2.178 60.100 58.000 -0.130 0.000 1.255 709 F CB -0.176 38.666 39.000 -0.263 0.000 0.997 709 F HN 0.239 nan 8.300 nan 0.000 0.479 710 E N -0.174 119.991 120.200 -0.058 0.000 2.107 710 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 710 E C 2.372 178.975 176.600 0.005 0.000 0.982 710 E CA 0.816 57.182 56.400 -0.057 0.000 0.809 710 E CB -0.376 29.369 29.700 0.076 0.000 0.756 710 E HN 0.470 nan 8.360 nan 0.000 0.459 711 A N 1.235 124.073 122.820 0.030 0.000 1.902 711 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 711 A C 2.108 179.698 177.584 0.011 0.000 1.181 711 A CA 0.895 52.977 52.037 0.076 0.000 0.623 711 A CB -0.504 18.571 19.000 0.125 0.000 0.818 711 A HN 0.174 nan 8.150 nan 0.000 0.443 712 L N -1.185 119.974 121.223 -0.108 0.000 1.943 712 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 712 L C 2.266 179.018 176.870 -0.198 0.000 1.074 712 L CA 2.099 56.805 54.840 -0.224 0.000 0.759 712 L CB -1.149 40.643 42.059 -0.445 0.000 0.888 712 L HN 0.615 nan 8.230 nan 0.000 0.433 713 W N -0.726 120.505 121.300 -0.114 0.000 2.341 713 W HA -0.216 4.444 4.660 0.000 0.000 0.283 713 W C 2.451 178.975 176.519 0.008 0.000 1.215 713 W CA 1.233 58.541 57.345 -0.063 0.000 1.211 713 W CB -0.524 28.832 29.460 -0.172 0.000 1.131 713 W HN 0.343 nan 8.180 nan 0.000 0.552 714 A N 0.231 123.164 122.820 0.188 0.000 1.898 714 A HA -0.023 4.296 4.320 -0.000 0.000 0.216 714 A C 2.060 179.789 177.584 0.242 0.000 1.181 714 A CA 1.970 54.130 52.037 0.206 0.000 0.620 714 A CB -1.195 17.897 19.000 0.153 0.000 0.819 714 A HN 0.180 nan 8.150 nan 0.000 0.442 715 A N -0.424 122.512 122.820 0.194 0.000 1.902 715 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 715 A C 2.201 180.004 177.584 0.364 0.000 1.181 715 A CA 1.845 54.042 52.037 0.266 0.000 0.623 715 A CB -0.867 18.255 19.000 0.202 0.000 0.818 715 A HN 0.402 nan 8.150 nan 0.000 0.443 716 V N -1.314 118.743 119.914 0.239 0.000 2.358 716 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 716 V C 2.340 178.430 176.094 -0.006 0.000 1.047 716 V CA 1.897 64.160 62.300 -0.062 0.000 1.035 716 V CB -1.162 30.520 31.823 -0.235 0.000 0.658 716 V HN 0.684 nan 8.190 nan 0.000 0.452 717 Y N 1.212 121.537 120.300 0.042 0.000 2.114 717 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 717 Y C 2.194 178.129 175.900 0.058 0.000 1.165 717 Y CA 1.819 59.960 58.100 0.069 0.000 1.148 717 Y CB -0.431 38.084 38.460 0.092 0.000 0.972 717 Y HN 0.233 nan 8.280 nan 0.000 0.504 718 I N -0.281 120.261 120.570 -0.047 0.000 2.439 718 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 718 I C 2.020 178.107 176.117 -0.050 0.000 1.139 718 I CA 1.696 62.906 61.300 -0.150 0.000 1.438 718 I CB -0.439 37.557 38.000 -0.007 0.000 1.085 718 I HN 0.160 nan 8.210 nan 0.000 0.427 719 D N 0.725 121.151 120.400 0.043 0.000 2.224 719 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 719 D C 2.038 178.377 176.300 0.065 0.000 0.965 719 D CA 1.162 55.211 54.000 0.082 0.000 0.852 719 D CB 0.141 40.996 40.800 0.091 0.000 0.947 719 D HN 0.273 nan 8.370 nan 0.000 0.494 720 S N -1.003 114.700 115.700 0.005 0.000 2.701 720 S HA 0.240 4.710 4.470 -0.000 0.000 0.220 720 S C 1.410 176.003 174.600 -0.010 0.000 0.954 720 S CA 0.215 58.444 58.200 0.048 0.000 0.936 720 S CB -0.290 62.975 63.200 0.108 0.000 0.777 720 S HN 0.396 nan 8.310 nan 0.000 0.518 721 G N 2.545 111.312 108.800 -0.055 0.000 2.324 721 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.292 721 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.292 721 G C 0.121 174.937 174.900 -0.139 0.000 1.079 721 G CA -0.244 44.807 45.100 -0.082 0.000 1.026 721 G HN 0.632 nan 8.290 nan 0.000 0.506 722 R N -0.947 119.360 120.500 -0.323 0.000 3.109 722 R HA -0.203 4.136 4.340 -0.000 0.000 0.241 722 R C -0.153 176.106 176.300 -0.069 0.000 0.882 722 R CA 1.070 56.800 56.100 -0.617 0.000 0.604 722 R CB -0.964 28.942 30.300 -0.657 0.000 1.040 722 R HN 0.479 nan 8.270 nan 0.000 0.480 723 D N 0.119 120.577 120.400 0.097 0.000 2.479 723 D HA 0.323 4.962 4.640 -0.000 0.000 0.218 723 D C 1.063 177.593 176.300 0.383 0.000 1.131 723 D CA 0.354 54.490 54.000 0.227 0.000 0.916 723 D CB 0.894 41.805 40.800 0.185 0.000 1.022 723 D HN 0.355 nan 8.370 nan 0.000 0.515 724 A N 4.465 127.534 122.820 0.415 0.000 1.930 724 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 724 A C 1.897 179.623 177.584 0.237 0.000 1.175 724 A CA 0.964 53.224 52.037 0.372 0.000 0.627 724 A CB -0.137 19.030 19.000 0.279 0.000 0.815 724 A HN 0.497 nan 8.150 nan 0.000 0.443 725 N N -0.661 118.145 118.700 0.176 0.000 2.106 725 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 725 N C 1.474 177.002 175.510 0.030 0.000 1.029 725 N CA 1.515 54.612 53.050 0.079 0.000 0.848 725 N CB -0.762 37.787 38.487 0.104 0.000 1.007 725 N HN 0.486 nan 8.380 nan 0.000 0.423 726 F N 2.425 122.356 119.950 -0.032 0.000 2.043 726 F HA -0.206 4.321 4.527 -0.001 0.000 0.297 726 F C 2.159 177.897 175.800 -0.103 0.000 1.121 726 F CA 1.613 59.578 58.000 -0.058 0.000 1.199 726 F CB -1.061 37.917 39.000 -0.037 0.000 0.968 726 F HN -0.025 nan 8.300 nan 0.000 0.478 727 T N 1.347 115.789 114.554 -0.186 0.000 2.849 727 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 727 T C 2.169 176.603 174.700 -0.442 0.000 1.066 727 T CA 1.428 63.403 62.100 -0.209 0.000 1.130 727 T CB -0.409 68.592 68.868 0.222 0.000 0.864 727 T HN 0.311 nan 8.240 nan 0.000 0.481 728 R N 1.138 121.187 120.500 -0.753 0.000 2.062 728 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 728 R C 1.971 177.563 176.300 -1.180 0.000 1.128 728 R CA 1.216 56.323 56.100 -1.655 0.000 0.960 728 R CB -0.114 29.346 30.300 -1.400 0.000 0.855 728 R HN 0.263 nan 8.270 nan 0.000 0.432 729 E N 1.257 121.077 120.200 -0.633 0.000 2.106 729 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 729 E C 2.221 178.641 176.600 -0.300 0.000 0.984 729 E CA 0.746 56.946 56.400 -0.334 0.000 0.806 729 E CB -0.296 29.326 29.700 -0.130 0.000 0.750 729 E HN 0.394 nan 8.360 nan 0.000 0.458 730 L N -0.022 120.959 121.223 -0.403 0.000 1.990 730 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 730 L C 2.518 179.271 176.870 -0.194 0.000 1.072 730 L CA 1.542 56.222 54.840 -0.267 0.000 0.755 730 L CB -0.533 41.357 42.059 -0.281 0.000 0.889 730 L HN 0.083 nan 8.230 nan 0.000 0.432 731 F N -0.442 119.130 119.950 -0.631 0.000 2.095 731 F HA -0.302 4.224 4.527 -0.001 0.000 0.298 731 F C 2.467 178.027 175.800 -0.401 0.000 1.104 731 F CA 1.549 59.032 58.000 -0.862 0.000 1.232 731 F CB -0.303 37.987 39.000 -1.184 0.000 0.987 731 F HN -0.019 nan 8.300 nan 0.000 0.475 732 Y N 0.781 120.954 120.300 -0.211 0.000 2.181 732 Y HA -0.205 4.345 4.550 -0.001 0.000 0.288 732 Y C 2.462 178.211 175.900 -0.251 0.000 1.146 732 Y CA 1.536 59.533 58.100 -0.172 0.000 1.164 732 Y CB -1.412 36.961 38.460 -0.146 0.000 0.982 732 Y HN 0.105 nan 8.280 nan 0.000 0.515 733 K N 0.743 121.086 120.400 -0.095 0.000 2.113 733 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 733 K C 1.773 178.225 176.600 -0.246 0.000 1.047 733 K CA 1.625 57.829 56.287 -0.138 0.000 0.928 733 K CB -0.683 31.744 32.500 -0.122 0.000 0.716 733 K HN 0.362 nan 8.250 nan 0.000 0.446 734 L N -1.340 119.587 121.223 -0.493 0.000 2.202 734 L HA 0.094 4.434 4.340 -0.000 0.000 0.205 734 L C 0.858 177.289 176.870 -0.732 0.000 1.083 734 L CA 0.548 54.904 54.840 -0.808 0.000 0.790 734 L CB 0.032 41.173 42.059 -1.530 0.000 0.942 734 L HN 0.091 nan 8.230 nan 0.000 0.452 735 F N -1.764 118.039 119.950 -0.246 0.000 2.825 735 F HA 0.221 4.748 4.527 -0.001 0.000 0.322 735 F C 1.734 177.471 175.800 -0.105 0.000 1.127 735 F CA -0.704 57.160 58.000 -0.226 0.000 1.164 735 F CB -0.299 38.438 39.000 -0.439 0.000 1.101 735 F HN -0.188 nan 8.300 nan 0.000 0.529 736 K N 0.972 121.371 120.400 -0.002 0.000 2.001 736 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 736 K C 1.851 178.395 176.600 -0.094 0.000 1.048 736 K CA 1.670 57.909 56.287 -0.080 0.000 0.932 736 K CB 0.078 32.446 32.500 -0.220 0.000 0.715 736 K HN -0.061 nan 8.250 nan 0.000 0.437 737 E N 1.547 121.700 120.200 -0.078 0.000 2.097 737 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 737 E C 1.749 178.354 176.600 0.009 0.000 1.000 737 E CA 1.379 57.743 56.400 -0.062 0.000 0.804 737 E CB -0.357 29.318 29.700 -0.041 0.000 0.740 737 E HN 0.410 nan 8.360 nan 0.000 0.454 738 D N 0.079 120.527 120.400 0.079 0.000 2.097 738 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 738 D C 2.164 178.620 176.300 0.260 0.000 0.989 738 D CA 0.789 54.891 54.000 0.171 0.000 0.827 738 D CB -0.186 40.728 40.800 0.190 0.000 0.966 738 D HN 0.248 nan 8.370 nan 0.000 0.456 739 I N 0.483 121.220 120.570 0.278 0.000 2.226 739 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 739 I C 2.370 178.520 176.117 0.054 0.000 1.100 739 I CA 0.623 62.052 61.300 0.216 0.000 1.374 739 I CB -0.303 37.825 38.000 0.213 0.000 1.057 739 I HN -0.012 nan 8.210 nan 0.000 0.413 740 L N 1.025 122.237 121.223 -0.018 0.000 2.056 740 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 740 L C 2.906 179.771 176.870 -0.008 0.000 1.078 740 L CA 2.143 56.936 54.840 -0.078 0.000 0.749 740 L CB -0.728 41.192 42.059 -0.231 0.000 0.901 740 L HN 0.342 nan 8.230 nan 0.000 0.433 741 S N -1.064 114.647 115.700 0.018 0.000 2.387 741 S HA -0.073 4.397 4.470 -0.000 0.000 0.226 741 S C 2.159 176.784 174.600 0.040 0.000 1.026 741 S CA 0.713 58.932 58.200 0.032 0.000 0.972 741 S CB -0.444 62.779 63.200 0.040 0.000 0.814 741 S HN 0.307 nan 8.310 nan 0.000 0.477 742 A N 1.988 124.849 122.820 0.069 0.000 1.902 742 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 742 A C 2.201 179.773 177.584 -0.021 0.000 1.181 742 A CA 1.430 53.497 52.037 0.050 0.000 0.623 742 A CB -0.977 18.094 19.000 0.119 0.000 0.818 742 A HN 0.591 nan 8.150 nan 0.000 0.443 743 I N -0.599 119.968 120.570 -0.005 0.000 2.300 743 I HA -0.214 3.956 4.170 -0.000 0.000 0.252 743 I C 1.476 177.608 176.117 0.025 0.000 1.119 743 I CA 1.369 62.672 61.300 0.005 0.000 1.384 743 I CB -0.024 38.010 38.000 0.057 0.000 1.062 743 I HN 0.096 nan 8.210 nan 0.000 0.426 744 K N 0.952 121.370 120.400 0.030 0.000 3.322 744 K HA -0.065 4.255 4.320 -0.000 0.000 0.291 744 K C 0.382 176.985 176.600 0.006 0.000 1.131 744 K CA 0.652 56.966 56.287 0.044 0.000 1.185 744 K CB -0.298 32.226 32.500 0.041 0.000 1.338 744 K HN 0.302 nan 8.250 nan 0.000 0.380 745 E N -2.246 117.931 120.200 -0.039 0.000 1.187 745 E HA -0.009 4.341 4.350 -0.000 0.000 0.208 745 E C 0.832 177.314 176.600 -0.196 0.000 1.023 745 E CA 0.960 57.302 56.400 -0.095 0.000 0.949 745 E CB -0.956 28.685 29.700 -0.098 0.000 4.811 745 E HN 0.222 nan 8.360 nan 0.000 0.630 746 G N 2.162 110.823 108.800 -0.231 0.000 2.672 746 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.324 746 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.324 746 G C 0.048 174.628 174.900 -0.533 0.000 1.286 746 G CA 1.232 46.137 45.100 -0.325 0.000 1.004 746 G HN 0.470 nan 8.290 nan 0.000 0.548 747 R N 0.000 120.264 120.500 -0.394 0.000 2.786 747 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 747 R CA 0.000 55.904 56.100 -0.326 0.000 0.921 747 R CB 0.000 30.166 30.300 -0.224 0.000 0.687 747 R HN 0.000 nan 8.270 nan 0.000 0.535