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 1rc5_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 3.959 3.960 -0.001 0.000 0.244 600 G C 0.000 174.904 174.900 0.007 0.000 0.946 600 G CA 0.000 45.103 45.100 0.005 0.000 0.502 601 M N -0.194 119.410 119.600 0.008 0.000 7.124 601 M HA -0.233 4.247 4.480 -0.001 0.000 0.306 601 M C 0.460 176.769 176.300 0.016 0.000 0.474 601 M CA 2.743 58.049 55.300 0.011 0.000 1.276 601 M CB -1.134 31.472 32.600 0.010 0.000 0.646 601 M HN 0.544 nan 8.290 nan 0.000 0.688 602 K N -0.088 120.324 120.400 0.020 0.000 2.244 602 K HA 0.204 4.523 4.320 -0.001 0.000 0.376 602 K C -0.908 175.717 176.600 0.043 0.000 1.563 602 K CA 0.220 56.526 56.287 0.031 0.000 1.147 602 K CB 0.398 32.918 32.500 0.033 0.000 1.404 602 K HN 0.586 nan 8.250 nan 0.000 0.479 603 M N 2.911 122.531 119.600 0.033 0.000 2.705 603 M HA 0.195 4.674 4.480 -0.001 0.000 0.387 603 M C -1.147 175.166 176.300 0.023 0.000 1.204 603 M CA -0.032 55.277 55.300 0.015 0.000 0.905 603 M CB 0.030 32.614 32.600 -0.028 0.000 1.394 603 M HN 0.363 nan 8.290 nan 0.000 0.515 604 L N 1.431 122.701 121.223 0.078 0.000 3.194 604 L HA 0.469 4.808 4.340 -0.001 0.000 0.183 604 L C 0.995 177.979 176.870 0.190 0.000 1.359 604 L CA 0.991 55.885 54.840 0.090 0.000 1.759 604 L CB -0.372 41.717 42.059 0.049 0.000 1.854 604 L HN 0.286 nan 8.230 nan 0.000 0.906 605 E N 1.061 121.324 120.200 0.105 0.000 2.338 605 E HA 0.074 4.424 4.350 -0.001 0.000 0.231 605 E C -0.024 176.585 176.600 0.016 0.000 1.231 605 E CA -0.099 56.334 56.400 0.056 0.000 1.490 605 E CB 0.345 30.039 29.700 -0.010 0.000 1.360 605 E HN 0.287 nan 8.360 nan 0.000 0.435 606 Q N 0.587 120.441 119.800 0.091 0.000 2.217 606 Q HA 0.090 4.430 4.340 -0.001 0.000 0.226 606 Q C 1.230 177.206 176.000 -0.040 0.000 0.875 606 Q CA -0.149 55.682 55.803 0.048 0.000 0.974 606 Q CB 0.135 28.928 28.738 0.093 0.000 1.079 606 Q HN 0.274 nan 8.270 nan 0.000 0.463 607 L N -0.380 120.656 121.223 -0.312 0.000 2.395 607 L HA 0.020 4.360 4.340 -0.001 0.000 0.218 607 L C 1.468 178.188 176.870 -0.249 0.000 1.130 607 L CA 1.495 55.990 54.840 -0.574 0.000 0.826 607 L CB 0.144 41.513 42.059 -1.150 0.000 0.941 607 L HN 0.141 nan 8.230 nan 0.000 0.451 608 E N 0.046 120.167 120.200 -0.131 0.000 2.072 608 E HA -0.280 4.070 4.350 -0.001 0.000 0.191 608 E C 1.915 178.504 176.600 -0.017 0.000 0.985 608 E CA 1.368 57.757 56.400 -0.017 0.000 0.801 608 E CB -0.197 29.514 29.700 0.020 0.000 0.750 608 E HN 0.547 nan 8.360 nan 0.000 0.452 609 K N 1.240 121.625 120.400 -0.025 0.000 2.057 609 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 609 K C 2.157 178.749 176.600 -0.013 0.000 1.049 609 K CA 1.112 57.394 56.287 -0.009 0.000 0.931 609 K CB 0.153 32.654 32.500 0.003 0.000 0.714 609 K HN -0.168 nan 8.250 nan 0.000 0.440 610 K N 1.256 121.636 120.400 -0.033 0.000 2.025 610 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 610 K C 2.189 178.770 176.600 -0.033 0.000 1.049 610 K CA 1.094 57.364 56.287 -0.028 0.000 0.933 610 K CB -0.559 31.918 32.500 -0.038 0.000 0.714 610 K HN 0.235 nan 8.250 nan 0.000 0.438 611 L N -0.759 120.431 121.223 -0.056 0.000 2.013 611 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 611 L C 1.495 178.366 176.870 0.002 0.000 1.073 611 L CA 1.826 56.640 54.840 -0.044 0.000 0.753 611 L CB -0.374 41.643 42.059 -0.070 0.000 0.890 611 L HN 0.581 nan 8.230 nan 0.000 0.432 612 G N -2.379 106.438 108.800 0.028 0.000 2.192 612 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.193 612 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.193 612 G C -0.260 174.721 174.900 0.135 0.000 0.999 612 G CA -0.078 45.051 45.100 0.049 0.000 0.659 612 G HN 0.279 nan 8.290 nan 0.000 0.503 613 Y N 1.205 121.497 120.300 -0.013 0.000 2.470 613 Y HA 0.649 5.198 4.550 -0.001 0.000 0.341 613 Y C -0.466 175.432 175.900 -0.003 0.000 1.021 613 Y CA -0.464 57.641 58.100 0.008 0.000 1.025 613 Y CB 1.945 40.390 38.460 -0.025 0.000 1.266 613 Y HN 0.070 nan 8.280 nan 0.000 0.448 614 T N 7.018 121.130 114.554 -0.737 0.000 2.767 614 T HA 0.371 4.720 4.350 -0.001 0.000 0.284 614 T C -0.745 173.494 174.700 -0.768 0.000 0.973 614 T CA -0.209 61.586 62.100 -0.508 0.000 0.996 614 T CB -0.057 68.638 68.868 -0.287 0.000 0.927 614 T HN 0.378 nan 8.240 nan 0.000 0.456 615 F N 3.269 123.008 119.950 -0.352 0.000 2.471 615 F HA 0.215 4.742 4.527 0.000 0.000 0.353 615 F C 1.887 177.613 175.800 -0.124 0.000 1.113 615 F CA -0.370 57.540 58.000 -0.149 0.000 1.262 615 F CB 0.924 39.917 39.000 -0.012 0.000 1.146 615 F HN 0.431 nan 8.300 nan 0.000 0.578 616 K N 0.668 121.112 120.400 0.075 0.000 2.076 616 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 616 K C 0.218 176.873 176.600 0.093 0.000 1.051 616 K CA 0.907 57.223 56.287 0.048 0.000 0.949 616 K CB -0.176 32.344 32.500 0.033 0.000 0.726 616 K HN 0.427 nan 8.250 nan 0.000 0.443 617 D N 1.360 121.858 120.400 0.164 0.000 2.485 617 D HA 0.170 4.809 4.640 -0.001 0.000 0.256 617 D C 0.473 176.861 176.300 0.147 0.000 1.141 617 D CA -0.165 53.916 54.000 0.135 0.000 0.942 617 D CB 0.757 41.630 40.800 0.122 0.000 1.003 617 D HN -0.185 nan 8.370 nan 0.000 0.507 618 K N 0.212 120.661 120.400 0.081 0.000 2.089 618 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 618 K C 1.937 178.486 176.600 -0.085 0.000 1.048 618 K CA 1.645 57.923 56.287 -0.016 0.000 0.926 618 K CB -0.013 32.479 32.500 -0.014 0.000 0.714 618 K HN 0.379 nan 8.250 nan 0.000 0.448 619 S N 0.332 116.018 115.700 -0.022 0.000 2.465 619 S HA -0.141 4.328 4.470 -0.001 0.000 0.241 619 S C 1.791 176.372 174.600 -0.031 0.000 1.000 619 S CA 0.917 59.105 58.200 -0.020 0.000 0.964 619 S CB -0.357 62.849 63.200 0.011 0.000 0.763 619 S HN 0.250 nan 8.310 nan 0.000 0.512 620 L N 0.144 121.351 121.223 -0.026 0.000 2.044 620 L HA 0.107 4.447 4.340 -0.001 0.000 0.205 620 L C 2.658 179.431 176.870 -0.162 0.000 1.075 620 L CA 1.196 56.033 54.840 -0.005 0.000 0.747 620 L CB -0.451 41.707 42.059 0.166 0.000 0.903 620 L HN 0.346 nan 8.230 nan 0.000 0.435 621 L N -0.179 120.737 121.223 -0.511 0.000 2.043 621 L HA -0.307 4.032 4.340 -0.001 0.000 0.212 621 L C 2.437 179.114 176.870 -0.320 0.000 1.075 621 L CA 1.625 56.023 54.840 -0.736 0.000 0.752 621 L CB -0.082 41.289 42.059 -1.147 0.000 0.891 621 L HN 0.318 nan 8.230 nan 0.000 0.432 622 E N -0.528 119.552 120.200 -0.200 0.000 2.072 622 E HA -0.273 4.077 4.350 -0.001 0.000 0.191 622 E C 2.171 178.761 176.600 -0.016 0.000 0.985 622 E CA 1.157 57.507 56.400 -0.083 0.000 0.801 622 E CB 0.000 29.680 29.700 -0.033 0.000 0.750 622 E HN 0.306 nan 8.360 nan 0.000 0.452 623 K N 0.164 120.562 120.400 -0.004 0.000 2.152 623 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 623 K C 1.962 178.620 176.600 0.097 0.000 1.048 623 K CA 1.073 57.390 56.287 0.050 0.000 0.933 623 K CB -0.045 32.471 32.500 0.027 0.000 0.721 623 K HN 0.084 nan 8.250 nan 0.000 0.447 624 A N 0.649 123.495 122.820 0.044 0.000 1.968 624 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 624 A C 1.853 179.472 177.584 0.058 0.000 1.169 624 A CA 0.895 52.970 52.037 0.063 0.000 0.638 624 A CB -0.171 18.808 19.000 -0.034 0.000 0.812 624 A HN 0.269 nan 8.150 nan 0.000 0.446 625 L N -0.377 120.858 121.223 0.020 0.000 2.567 625 L HA 0.068 4.408 4.340 -0.001 0.000 0.225 625 L C 0.109 177.030 176.870 0.086 0.000 1.119 625 L CA 0.065 54.913 54.840 0.014 0.000 0.871 625 L CB -0.042 42.000 42.059 -0.029 0.000 1.036 625 L HN 0.132 nan 8.230 nan 0.000 0.459 626 T N -0.017 114.642 114.554 0.174 0.000 2.771 626 T HA 0.185 4.534 4.350 -0.001 0.000 0.291 626 T C -0.231 174.742 174.700 0.455 0.000 0.954 626 T CA -0.214 62.025 62.100 0.232 0.000 1.045 626 T CB 1.029 70.026 68.868 0.216 0.000 0.917 626 T HN 0.081 nan 8.240 nan 0.000 0.484 627 H N 2.362 121.628 119.070 0.325 0.000 2.525 627 H HA 0.268 4.823 4.556 -0.001 0.000 0.340 627 H C 1.147 176.531 175.328 0.093 0.000 1.168 627 H CA -0.765 55.478 56.048 0.326 0.000 1.247 627 H CB 1.346 31.321 29.762 0.356 0.000 1.568 627 H HN 0.361 nan 8.280 nan 0.000 0.536 628 V N 2.345 121.779 119.914 -0.800 0.000 2.453 628 V HA -0.302 3.818 4.120 -0.001 0.000 0.252 628 V C 2.458 178.485 176.094 -0.113 0.000 1.068 628 V CA 1.999 63.901 62.300 -0.665 0.000 1.070 628 V CB -1.443 29.891 31.823 -0.815 0.000 0.664 628 V HN 0.743 nan 8.190 nan 0.000 0.461 629 S N 0.303 116.196 115.700 0.321 0.000 2.363 629 S HA -0.328 4.141 4.470 -0.001 0.000 0.218 629 S C 1.990 176.696 174.600 0.177 0.000 1.035 629 S CA 1.774 60.124 58.200 0.249 0.000 1.043 629 S CB -1.143 62.225 63.200 0.279 0.000 0.986 629 S HN 0.552 nan 8.310 nan 0.000 0.423 630 Y N 2.544 122.914 120.300 0.116 0.000 2.298 630 Y HA 0.020 4.570 4.550 -0.000 0.000 0.287 630 Y C 1.094 177.025 175.900 0.051 0.000 1.164 630 Y CA 1.193 59.341 58.100 0.080 0.000 1.229 630 Y CB -0.046 38.479 38.460 0.108 0.000 0.977 630 Y HN 0.434 nan 8.280 nan 0.000 0.538 631 S N -0.644 115.150 115.700 0.157 0.000 2.545 631 S HA 0.237 4.707 4.470 -0.001 0.000 0.259 631 S C -0.089 174.519 174.600 0.013 0.000 1.092 631 S CA -0.832 57.416 58.200 0.081 0.000 1.054 631 S CB 0.590 63.903 63.200 0.188 0.000 1.146 631 S HN 0.298 nan 8.310 nan 0.000 0.447 632 K N 2.572 122.952 120.400 -0.033 0.000 2.504 632 K HA 0.111 4.431 4.320 -0.001 0.000 0.195 632 K C 1.677 178.303 176.600 0.044 0.000 1.036 632 K CA 0.356 56.599 56.287 -0.073 0.000 0.984 632 K CB 0.171 32.635 32.500 -0.060 0.000 0.788 632 K HN 0.368 nan 8.250 nan 0.000 0.488 633 K N 0.519 120.970 120.400 0.085 0.000 2.329 633 K HA 0.040 4.359 4.320 -0.001 0.000 0.198 633 K C -0.157 176.515 176.600 0.120 0.000 1.085 633 K CA 0.714 57.056 56.287 0.091 0.000 0.961 633 K CB 0.910 33.438 32.500 0.046 0.000 0.971 633 K HN -0.025 nan 8.250 nan 0.000 0.502 634 E N 1.732 122.025 120.200 0.155 0.000 2.731 634 E HA 0.119 4.468 4.350 -0.001 0.000 0.248 634 E C -0.595 176.101 176.600 0.159 0.000 1.084 634 E CA -0.293 56.170 56.400 0.105 0.000 0.776 634 E CB 1.005 30.747 29.700 0.071 0.000 1.404 634 E HN 0.340 nan 8.360 nan 0.000 0.395 635 H N -0.247 118.810 119.070 -0.021 0.000 3.315 635 H HA 0.268 4.824 4.556 0.000 0.000 0.280 635 H C 0.574 175.896 175.328 -0.010 0.000 1.664 635 H CA -0.743 55.279 56.048 -0.044 0.000 1.531 635 H CB -0.027 29.596 29.762 -0.232 0.000 1.673 635 H HN 0.340 nan 8.280 nan 0.000 0.857 636 Y N -1.280 119.060 120.300 0.066 0.000 2.462 636 Y HA 0.212 4.761 4.550 -0.002 0.000 0.261 636 Y C 2.138 178.040 175.900 0.003 0.000 1.146 636 Y CA 0.200 58.315 58.100 0.026 0.000 1.283 636 Y CB -0.207 38.306 38.460 0.088 0.000 1.090 636 Y HN 0.734 nan 8.280 nan 0.000 0.526 637 E N 1.597 121.628 120.200 -0.282 0.000 2.055 637 E HA -0.260 4.090 4.350 -0.001 0.000 0.209 637 E C 1.523 178.128 176.600 0.009 0.000 1.036 637 E CA 2.968 59.290 56.400 -0.130 0.000 0.849 637 E CB -0.378 29.210 29.700 -0.188 0.000 0.767 637 E HN 0.474 nan 8.360 nan 0.000 0.461 638 T N 1.590 116.090 114.554 -0.090 0.000 2.652 638 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 638 T C 1.964 176.749 174.700 0.142 0.000 1.039 638 T CA 1.556 63.658 62.100 0.005 0.000 1.153 638 T CB -0.389 68.442 68.868 -0.061 0.000 0.863 638 T HN 0.172 nan 8.240 nan 0.000 0.428 639 L N 0.887 122.176 121.223 0.111 0.000 2.043 639 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 639 L C 2.877 179.868 176.870 0.201 0.000 1.075 639 L CA 2.111 57.044 54.840 0.156 0.000 0.752 639 L CB -0.648 41.494 42.059 0.139 0.000 0.891 639 L HN 0.473 nan 8.230 nan 0.000 0.432 640 E N 0.211 120.564 120.200 0.255 0.000 2.085 640 E HA -0.304 4.045 4.350 -0.001 0.000 0.194 640 E C 2.058 178.802 176.600 0.240 0.000 0.994 640 E CA 1.521 58.082 56.400 0.269 0.000 0.801 640 E CB -0.732 29.196 29.700 0.380 0.000 0.743 640 E HN 0.327 nan 8.360 nan 0.000 0.453 641 F N 1.210 121.223 119.950 0.105 0.000 2.027 641 F HA -0.244 4.283 4.527 -0.001 0.000 0.297 641 F C 2.206 178.041 175.800 0.059 0.000 1.129 641 F CA 2.213 60.258 58.000 0.074 0.000 1.195 641 F CB -0.634 38.396 39.000 0.050 0.000 0.960 641 F HN 0.140 nan 8.300 nan 0.000 0.485 642 L N -0.220 121.108 121.223 0.174 0.000 2.042 642 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 642 L C 2.505 179.355 176.870 -0.033 0.000 1.076 642 L CA 1.801 56.670 54.840 0.049 0.000 0.749 642 L CB -1.364 40.796 42.059 0.168 0.000 0.893 642 L HN 0.432 nan 8.230 nan 0.000 0.432 643 G N -0.551 108.268 108.800 0.031 0.000 2.432 643 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.219 643 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.219 643 G C 1.163 176.032 174.900 -0.052 0.000 1.135 643 G CA 0.970 46.070 45.100 -0.001 0.000 0.767 643 G HN 0.541 nan 8.290 nan 0.000 0.550 644 D N 1.220 121.608 120.400 -0.019 0.000 2.084 644 D HA -0.002 4.637 4.640 -0.001 0.000 0.194 644 D C 2.605 178.855 176.300 -0.084 0.000 0.990 644 D CA 1.769 55.772 54.000 0.005 0.000 0.826 644 D CB -0.559 40.236 40.800 -0.007 0.000 0.971 644 D HN 0.221 nan 8.370 nan 0.000 0.453 645 A N 0.571 123.287 122.820 -0.172 0.000 1.930 645 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 645 A C 2.460 179.914 177.584 -0.217 0.000 1.175 645 A CA 1.096 53.024 52.037 -0.181 0.000 0.627 645 A CB -0.911 17.958 19.000 -0.218 0.000 0.815 645 A HN 0.427 nan 8.150 nan 0.000 0.443 646 L N -0.083 120.954 121.223 -0.310 0.000 1.948 646 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 646 L C 2.464 178.787 176.870 -0.910 0.000 1.074 646 L CA 2.104 56.610 54.840 -0.557 0.000 0.753 646 L CB -0.536 41.186 42.059 -0.561 0.000 0.888 646 L HN 0.264 nan 8.230 nan 0.000 0.432 647 V N 0.563 120.013 119.914 -0.773 0.000 2.594 647 V HA -0.267 3.853 4.120 -0.001 0.000 0.253 647 V C 2.243 178.092 176.094 -0.408 0.000 1.069 647 V CA 1.763 63.549 62.300 -0.856 0.000 1.082 647 V CB -0.955 30.588 31.823 -0.467 0.000 0.680 647 V HN 0.582 nan 8.190 nan 0.000 0.469 648 N N 0.938 119.528 118.700 -0.184 0.000 2.025 648 N HA -0.272 4.468 4.740 -0.001 0.000 0.194 648 N C 1.746 177.242 175.510 -0.024 0.000 1.044 648 N CA 2.211 55.237 53.050 -0.040 0.000 0.851 648 N CB -0.482 37.993 38.487 -0.021 0.000 1.036 648 N HN 0.443 nan 8.380 nan 0.000 0.422 649 F N 0.259 120.098 119.950 -0.184 0.000 2.192 649 F HA -0.116 4.410 4.527 -0.001 0.000 0.301 649 F C 1.595 177.458 175.800 0.105 0.000 1.079 649 F CA 1.089 59.051 58.000 -0.064 0.000 1.303 649 F CB -0.525 38.417 39.000 -0.095 0.000 1.024 649 F HN -0.009 nan 8.300 nan 0.000 0.494 650 F N 0.739 120.322 119.950 -0.611 0.000 2.051 650 F HA -0.160 4.366 4.527 -0.001 0.000 0.296 650 F C 2.333 177.998 175.800 -0.224 0.000 1.122 650 F CA 1.202 58.788 58.000 -0.691 0.000 1.201 650 F CB -1.598 36.801 39.000 -1.003 0.000 0.978 650 F HN -0.005 nan 8.300 nan 0.000 0.472 651 I N -0.310 120.315 120.570 0.091 0.000 2.163 651 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 651 I C 2.504 178.666 176.117 0.076 0.000 1.085 651 I CA 0.915 62.300 61.300 0.143 0.000 1.347 651 I CB -1.035 37.050 38.000 0.142 0.000 1.044 651 I HN -0.123 nan 8.210 nan 0.000 0.408 652 V N 0.510 120.455 119.914 0.051 0.000 2.332 652 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 652 V C 2.259 178.395 176.094 0.069 0.000 1.055 652 V CA 2.313 64.653 62.300 0.066 0.000 1.038 652 V CB -0.633 31.250 31.823 0.100 0.000 0.651 652 V HN 0.460 nan 8.190 nan 0.000 0.450 653 D N -0.674 119.741 120.400 0.026 0.000 2.144 653 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 653 D C 1.887 178.223 176.300 0.060 0.000 0.984 653 D CA 0.965 54.991 54.000 0.042 0.000 0.834 653 D CB -0.051 40.695 40.800 -0.089 0.000 0.955 653 D HN 0.237 nan 8.370 nan 0.000 0.465 654 L N 0.433 121.689 121.223 0.055 0.000 1.988 654 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 654 L C 2.523 179.483 176.870 0.149 0.000 1.071 654 L CA 1.129 56.005 54.840 0.060 0.000 0.744 654 L CB -1.066 40.963 42.059 -0.049 0.000 0.893 654 L HN 0.167 nan 8.230 nan 0.000 0.433 655 L N -0.435 120.851 121.223 0.104 0.000 2.054 655 L HA -0.288 4.052 4.340 -0.001 0.000 0.220 655 L C 2.326 179.251 176.870 0.092 0.000 1.081 655 L CA 2.117 57.019 54.840 0.104 0.000 0.780 655 L CB -0.430 41.675 42.059 0.076 0.000 0.893 655 L HN 0.366 nan 8.230 nan 0.000 0.438 656 V N -3.727 116.224 119.914 0.061 0.000 3.380 656 V HA -0.144 3.976 4.120 -0.001 0.000 0.268 656 V C 1.722 177.796 176.094 -0.034 0.000 1.168 656 V CA 1.120 63.438 62.300 0.030 0.000 1.156 656 V CB -0.257 31.588 31.823 0.036 0.000 0.785 656 V HN 0.573 nan 8.190 nan 0.000 0.487 657 Q N -0.796 118.956 119.800 -0.079 0.000 2.442 657 Q HA 0.226 4.565 4.340 -0.001 0.000 0.228 657 Q C 0.525 176.241 176.000 -0.474 0.000 0.902 657 Q CA 0.631 56.243 55.803 -0.318 0.000 0.933 657 Q CB 0.230 28.680 28.738 -0.479 0.000 1.071 657 Q HN 0.749 nan 8.270 nan 0.000 0.562 658 Y N 0.875 121.165 120.300 -0.016 0.000 2.781 658 Y HA 0.377 4.927 4.550 -0.001 0.000 0.326 658 Y C -0.057 175.855 175.900 0.021 0.000 1.019 658 Y CA -0.510 57.584 58.100 -0.010 0.000 1.372 658 Y CB 1.034 39.478 38.460 -0.027 0.000 1.260 658 Y HN -0.125 nan 8.280 nan 0.000 0.546 659 S N -0.180 115.575 115.700 0.091 0.000 2.542 659 S HA 0.509 4.978 4.470 -0.001 0.000 0.293 659 S C -2.052 172.524 174.600 -0.040 0.000 1.089 659 S CA -1.720 56.550 58.200 0.115 0.000 0.961 659 S CB 1.660 64.979 63.200 0.198 0.000 1.062 659 S HN -0.011 nan 8.310 nan 0.000 0.483 660 P HA -0.018 nan 4.420 nan 0.000 0.202 660 P C -0.162 176.857 177.300 -0.468 0.000 1.171 660 P CA 0.853 63.748 63.100 -0.343 0.000 0.925 660 P CB -0.281 31.127 31.700 -0.487 0.000 0.760 661 N N -0.577 117.549 118.700 -0.957 0.000 2.497 661 N HA 0.034 4.773 4.740 -0.001 0.000 0.268 661 N C 0.359 175.724 175.510 -0.241 0.000 1.171 661 N CA -0.018 52.680 53.050 -0.586 0.000 0.948 661 N CB 0.319 38.421 38.487 -0.642 0.000 1.069 661 N HN -0.248 nan 8.380 nan 0.000 0.460 662 K N 1.645 121.982 120.400 -0.105 0.000 2.437 662 K HA 0.217 4.537 4.320 -0.001 0.000 0.205 662 K C -0.313 176.299 176.600 0.020 0.000 1.026 662 K CA 0.000 56.276 56.287 -0.019 0.000 1.153 662 K CB 0.228 32.706 32.500 -0.037 0.000 0.863 662 K HN 0.510 nan 8.250 nan 0.000 0.502 663 R N 0.076 120.599 120.500 0.037 0.000 2.596 663 R HA 0.131 4.470 4.340 -0.001 0.000 0.267 663 R C 0.797 177.148 176.300 0.086 0.000 1.026 663 R CA -0.474 55.656 56.100 0.050 0.000 1.087 663 R CB 0.504 30.826 30.300 0.037 0.000 1.132 663 R HN 0.015 nan 8.270 nan 0.000 0.531 664 E N 0.961 121.198 120.200 0.060 0.000 2.118 664 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 664 E C 1.759 178.396 176.600 0.061 0.000 0.992 664 E CA 1.671 58.103 56.400 0.054 0.000 0.804 664 E CB -0.480 29.240 29.700 0.034 0.000 0.741 664 E HN 0.847 nan 8.360 nan 0.000 0.458 665 G N -0.113 108.730 108.800 0.072 0.000 2.404 665 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.215 665 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.215 665 G C 1.384 176.339 174.900 0.091 0.000 1.174 665 G CA 0.580 45.720 45.100 0.066 0.000 0.780 665 G HN 0.297 nan 8.290 nan 0.000 0.537 666 F N 1.090 121.037 119.950 -0.005 0.000 2.146 666 F HA 0.107 4.634 4.527 -0.001 0.000 0.298 666 F C 2.481 178.278 175.800 -0.005 0.000 1.096 666 F CA 1.010 59.007 58.000 -0.006 0.000 1.275 666 F CB -0.063 38.933 39.000 -0.005 0.000 1.008 666 F HN -0.016 nan 8.300 nan 0.000 0.480 667 L N -0.771 120.564 121.223 0.187 0.000 2.017 667 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 667 L C 2.517 179.383 176.870 -0.006 0.000 1.073 667 L CA 1.564 56.466 54.840 0.105 0.000 0.745 667 L CB -1.163 40.966 42.059 0.117 0.000 0.894 667 L HN 0.118 nan 8.230 nan 0.000 0.432 668 S N 0.071 115.766 115.700 -0.008 0.000 2.353 668 S HA -0.103 4.366 4.470 -0.001 0.000 0.222 668 S C -0.396 174.167 174.600 -0.060 0.000 1.035 668 S CA 1.616 59.801 58.200 -0.026 0.000 1.025 668 S CB -1.334 61.857 63.200 -0.015 0.000 0.902 668 S HN 0.342 nan 8.310 nan 0.000 0.440 669 P HA -0.098 nan 4.420 nan 0.000 0.213 669 P C 1.460 178.693 177.300 -0.112 0.000 1.170 669 P CA 0.985 64.014 63.100 -0.117 0.000 0.902 669 P CB -0.179 31.415 31.700 -0.177 0.000 0.789 670 L N 0.403 121.528 121.223 -0.164 0.000 1.990 670 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 670 L C 2.849 179.688 176.870 -0.052 0.000 1.072 670 L CA 2.063 56.839 54.840 -0.108 0.000 0.755 670 L CB -1.415 40.563 42.059 -0.135 0.000 0.889 670 L HN -0.013 nan 8.230 nan 0.000 0.432 671 K N -0.219 120.147 120.400 -0.056 0.000 2.044 671 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 671 K C 2.047 178.605 176.600 -0.069 0.000 1.049 671 K CA 1.724 57.981 56.287 -0.051 0.000 0.927 671 K CB -0.283 32.203 32.500 -0.024 0.000 0.713 671 K HN 0.285 nan 8.250 nan 0.000 0.443 672 A N 0.491 123.280 122.820 -0.052 0.000 1.958 672 A HA -0.230 4.090 4.320 -0.001 0.000 0.221 672 A C 2.082 179.641 177.584 -0.043 0.000 1.178 672 A CA 1.766 53.774 52.037 -0.050 0.000 0.642 672 A CB -0.876 18.104 19.000 -0.034 0.000 0.816 672 A HN 0.672 nan 8.150 nan 0.000 0.453 673 Y N 0.452 120.648 120.300 -0.173 0.000 2.153 673 Y HA 0.014 4.563 4.550 -0.001 0.000 0.289 673 Y C 1.857 177.589 175.900 -0.281 0.000 1.119 673 Y CA 1.521 59.502 58.100 -0.199 0.000 1.116 673 Y CB -0.639 37.693 38.460 -0.214 0.000 1.004 673 Y HN 0.177 nan 8.280 nan 0.000 0.501 674 L N 1.058 121.910 121.223 -0.619 0.000 2.447 674 L HA -0.114 4.225 4.340 -0.001 0.000 0.225 674 L C 1.394 178.048 176.870 -0.360 0.000 1.148 674 L CA 1.426 55.740 54.840 -0.877 0.000 0.808 674 L CB -0.865 40.873 42.059 -0.535 0.000 0.928 674 L HN 0.460 nan 8.230 nan 0.000 0.448 675 I N -3.325 117.018 120.570 -0.379 0.000 3.654 675 I HA 0.319 4.489 4.170 -0.001 0.000 0.337 675 I C 0.611 176.113 176.117 -1.024 0.000 1.568 675 I CA -0.511 60.414 61.300 -0.624 0.000 1.115 675 I CB 0.170 38.011 38.000 -0.266 0.000 1.300 675 I HN 0.052 nan 8.210 nan 0.000 0.471 676 S N -0.829 114.422 115.700 -0.749 0.000 2.722 676 S HA 0.348 4.817 4.470 -0.001 0.000 0.292 676 S C 0.958 175.303 174.600 -0.425 0.000 1.135 676 S CA -0.381 57.532 58.200 -0.480 0.000 1.003 676 S CB 1.835 64.912 63.200 -0.206 0.000 1.067 676 S HN 0.463 nan 8.310 nan 0.000 0.546 677 E N 0.461 120.547 120.200 -0.190 0.000 2.160 677 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 677 E C 1.701 178.298 176.600 -0.006 0.000 0.991 677 E CA 1.517 57.895 56.400 -0.038 0.000 0.810 677 E CB -0.134 29.572 29.700 0.010 0.000 0.742 677 E HN 0.855 nan 8.360 nan 0.000 0.466 678 E N -0.417 119.776 120.200 -0.012 0.000 2.015 678 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 678 E C 1.942 178.550 176.600 0.013 0.000 0.991 678 E CA 1.132 57.553 56.400 0.035 0.000 0.802 678 E CB -0.325 29.445 29.700 0.116 0.000 0.759 678 E HN 0.310 nan 8.360 nan 0.000 0.447 679 F N 0.220 120.035 119.950 -0.225 0.000 2.186 679 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 679 F C 1.899 177.603 175.800 -0.160 0.000 1.090 679 F CA 1.070 58.888 58.000 -0.303 0.000 1.307 679 F CB -0.159 38.416 39.000 -0.708 0.000 1.019 679 F HN 0.094 nan 8.300 nan 0.000 0.489 680 F N 0.936 120.744 119.950 -0.237 0.000 2.095 680 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 680 F C 2.512 177.950 175.800 -0.603 0.000 1.104 680 F CA 1.365 59.072 58.000 -0.489 0.000 1.232 680 F CB -1.512 37.346 39.000 -0.237 0.000 0.987 680 F HN 0.070 nan 8.300 nan 0.000 0.475 681 N N 0.278 118.906 118.700 -0.120 0.000 2.223 681 N HA -0.160 4.580 4.740 -0.001 0.000 0.185 681 N C 2.053 177.428 175.510 -0.224 0.000 1.016 681 N CA 0.542 53.510 53.050 -0.138 0.000 0.863 681 N CB -0.274 38.187 38.487 -0.043 0.000 0.983 681 N HN 0.249 nan 8.380 nan 0.000 0.429 682 L N 0.846 121.883 121.223 -0.309 0.000 2.456 682 L HA -0.042 4.298 4.340 -0.001 0.000 0.224 682 L C 1.407 177.978 176.870 -0.497 0.000 1.148 682 L CA 0.740 55.352 54.840 -0.380 0.000 0.825 682 L CB 0.041 41.801 42.059 -0.498 0.000 0.937 682 L HN 0.189 nan 8.230 nan 0.000 0.450 683 L N -2.318 118.508 121.223 -0.662 0.000 2.672 683 L HA 0.178 4.518 4.340 -0.001 0.000 0.236 683 L C 2.478 179.090 176.870 -0.429 0.000 1.092 683 L CA 0.343 54.764 54.840 -0.697 0.000 0.887 683 L CB -0.207 41.091 42.059 -1.268 0.000 1.168 683 L HN 0.041 nan 8.230 nan 0.000 0.502 684 A N 0.741 123.306 122.820 -0.424 0.000 1.858 684 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 684 A C 2.208 179.811 177.584 0.031 0.000 1.190 684 A CA 1.577 53.569 52.037 -0.076 0.000 0.617 684 A CB -0.443 18.532 19.000 -0.042 0.000 0.827 684 A HN 0.492 nan 8.150 nan 0.000 0.443 685 Q N 0.018 119.821 119.800 0.004 0.000 2.234 685 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 685 Q C 1.695 177.728 176.000 0.056 0.000 0.980 685 Q CA 1.352 57.192 55.803 0.062 0.000 0.869 685 Q CB -0.455 28.316 28.738 0.055 0.000 0.912 685 Q HN 0.632 nan 8.270 nan 0.000 0.436 686 K N 0.638 121.062 120.400 0.041 0.000 2.152 686 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 686 K C 1.943 178.630 176.600 0.146 0.000 1.048 686 K CA 0.954 57.302 56.287 0.101 0.000 0.933 686 K CB 0.042 32.643 32.500 0.168 0.000 0.721 686 K HN 0.280 nan 8.250 nan 0.000 0.447 687 L N -0.257 121.062 121.223 0.160 0.000 2.556 687 L HA 0.064 4.403 4.340 -0.001 0.000 0.226 687 L C -0.021 176.959 176.870 0.185 0.000 1.089 687 L CA 0.115 55.042 54.840 0.145 0.000 0.864 687 L CB 0.100 42.251 42.059 0.153 0.000 1.067 687 L HN 0.162 nan 8.230 nan 0.000 0.477 688 E N -0.537 119.740 120.200 0.128 0.000 2.637 688 E HA -0.266 4.084 4.350 -0.001 0.000 0.265 688 E C 1.088 177.710 176.600 0.035 0.000 1.073 688 E CA 0.080 56.469 56.400 -0.018 0.000 0.778 688 E CB -1.448 28.243 29.700 -0.014 0.000 1.362 688 E HN 0.189 nan 8.360 nan 0.000 0.413 689 L N 1.119 122.441 121.223 0.166 0.000 2.137 689 L HA -0.233 4.106 4.340 -0.001 0.000 0.213 689 L C 2.618 179.583 176.870 0.160 0.000 1.085 689 L CA 2.701 57.694 54.840 0.255 0.000 0.760 689 L CB -0.700 41.456 42.059 0.160 0.000 0.893 689 L HN 0.559 nan 8.230 nan 0.000 0.434 690 H N -1.286 117.848 119.070 0.105 0.000 2.457 690 H HA -0.152 4.403 4.556 -0.001 0.000 0.297 690 H C 1.550 176.848 175.328 -0.050 0.000 1.092 690 H CA 1.342 57.401 56.048 0.019 0.000 1.309 690 H CB -0.266 29.493 29.762 -0.006 0.000 1.382 690 H HN 0.408 nan 8.280 nan 0.000 0.535 691 K N 0.158 120.325 120.400 -0.388 0.000 2.305 691 K HA 0.039 4.358 4.320 -0.001 0.000 0.199 691 K C 0.958 177.233 176.600 -0.541 0.000 1.047 691 K CA 0.670 56.663 56.287 -0.490 0.000 0.976 691 K CB 0.175 32.189 32.500 -0.810 0.000 0.765 691 K HN 0.271 nan 8.250 nan 0.000 0.474 692 F N 0.750 120.635 119.950 -0.108 0.000 2.721 692 F HA 0.157 4.684 4.527 0.000 0.000 0.301 692 F C 0.655 176.392 175.800 -0.105 0.000 1.096 692 F CA -0.532 57.408 58.000 -0.101 0.000 1.308 692 F CB 0.139 39.075 39.000 -0.106 0.000 1.086 692 F HN -0.191 nan 8.300 nan 0.000 0.587 693 I N 1.909 122.511 120.570 0.053 0.000 2.618 693 I HA -0.006 4.163 4.170 -0.001 0.000 0.284 693 I C 0.441 176.502 176.117 -0.093 0.000 1.146 693 I CA -0.001 61.301 61.300 0.004 0.000 1.425 693 I CB 0.080 38.096 38.000 0.027 0.000 1.383 693 I HN 0.080 nan 8.210 nan 0.000 0.562 694 R N 6.612 127.014 120.500 -0.164 0.000 2.246 694 R HA 0.730 5.069 4.340 -0.001 0.000 0.332 694 R C -0.495 175.656 176.300 -0.248 0.000 0.974 694 R CA -0.336 55.466 56.100 -0.496 0.000 0.837 694 R CB 1.561 31.280 30.300 -0.967 0.000 1.145 694 R HN 0.659 nan 8.270 nan 0.000 0.467 695 I N 0.614 121.129 120.570 -0.093 0.000 2.882 695 I HA 0.252 4.422 4.170 -0.001 0.000 0.298 695 I C -1.049 175.176 176.117 0.181 0.000 1.462 695 I CA -1.041 60.347 61.300 0.146 0.000 1.000 695 I CB 1.779 39.803 38.000 0.040 0.000 1.340 695 I HN 0.372 nan 8.210 nan 0.000 0.462 696 K N 5.326 125.837 120.400 0.185 0.000 2.524 696 K HA 0.111 4.431 4.320 -0.001 0.000 0.279 696 K C -0.290 176.348 176.600 0.064 0.000 0.993 696 K CA -0.016 56.347 56.287 0.126 0.000 1.030 696 K CB 0.279 32.830 32.500 0.085 0.000 0.891 696 K HN 0.551 nan 8.250 nan 0.000 0.488 697 R N 0.377 120.913 120.500 0.059 0.000 2.698 697 R HA -0.004 4.336 4.340 -0.001 0.000 0.266 697 R C 1.247 177.554 176.300 0.012 0.000 1.026 697 R CA 0.936 57.054 56.100 0.030 0.000 1.102 697 R CB -0.043 30.274 30.300 0.029 0.000 0.978 697 R HN 0.975 nan 8.270 nan 0.000 0.436 698 G N 1.407 110.207 108.800 -0.001 0.000 2.254 698 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.225 698 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.225 698 G C 0.070 174.960 174.900 -0.017 0.000 1.003 698 G CA 0.412 45.507 45.100 -0.008 0.000 0.622 698 G HN 0.612 nan 8.290 nan 0.000 0.507 699 K N 0.296 120.679 120.400 -0.027 0.000 3.253 699 K HA 0.705 5.025 4.320 -0.001 0.000 0.174 699 K C 0.817 177.380 176.600 -0.061 0.000 1.071 699 K CA -0.743 55.521 56.287 -0.038 0.000 0.836 699 K CB 0.407 32.886 32.500 -0.036 0.000 0.922 699 K HN 0.218 nan 8.250 nan 0.000 0.565 700 I N 0.855 121.396 120.570 -0.048 0.000 3.135 700 I HA 0.002 4.172 4.170 -0.001 0.000 0.110 700 I C 0.677 176.775 176.117 -0.031 0.000 1.017 700 I CA 0.263 61.535 61.300 -0.046 0.000 1.317 700 I CB -0.130 37.857 38.000 -0.021 0.000 1.156 700 I HN 0.665 nan 8.210 nan 0.000 0.456 701 N N -1.299 117.394 118.700 -0.013 0.000 5.607 701 N HA -0.078 4.661 4.740 -0.001 0.000 0.241 701 N C -0.043 175.477 175.510 0.018 0.000 1.111 701 N CA -0.252 52.797 53.050 -0.001 0.000 0.812 701 N CB -0.265 38.230 38.487 0.013 0.000 1.685 701 N HN 0.383 nan 8.380 nan 0.000 0.462 702 E N 0.084 120.297 120.200 0.022 0.000 2.107 702 E HA -0.025 4.325 4.350 -0.001 0.000 0.191 702 E C 0.974 177.610 176.600 0.061 0.000 0.982 702 E CA 1.532 57.952 56.400 0.033 0.000 0.809 702 E CB 0.051 29.765 29.700 0.023 0.000 0.756 702 E HN 0.505 nan 8.360 nan 0.000 0.459 703 T N 1.753 116.349 114.554 0.069 0.000 2.643 703 T HA -0.161 4.189 4.350 -0.001 0.000 0.264 703 T C 1.969 176.745 174.700 0.128 0.000 1.045 703 T CA 1.297 63.458 62.100 0.101 0.000 1.155 703 T CB -0.297 68.634 68.868 0.104 0.000 0.863 703 T HN 0.263 nan 8.240 nan 0.000 0.420 704 I N 0.494 121.141 120.570 0.127 0.000 2.151 704 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 704 I C 2.163 178.286 176.117 0.011 0.000 1.080 704 I CA 1.814 63.194 61.300 0.133 0.000 1.339 704 I CB -0.302 37.779 38.000 0.135 0.000 1.039 704 I HN 0.280 nan 8.210 nan 0.000 0.409 705 I N 1.390 121.984 120.570 0.039 0.000 2.208 705 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 705 I C 2.690 178.859 176.117 0.086 0.000 1.097 705 I CA 1.562 62.889 61.300 0.044 0.000 1.363 705 I CB -1.031 37.011 38.000 0.069 0.000 1.051 705 I HN 0.444 nan 8.210 nan 0.000 0.413 706 G N 0.381 109.258 108.800 0.129 0.000 2.421 706 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 706 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 706 G C 1.274 176.348 174.900 0.290 0.000 1.171 706 G CA 0.837 46.086 45.100 0.249 0.000 0.775 706 G HN 0.275 nan 8.290 nan 0.000 0.543 707 D N 0.278 120.791 120.400 0.187 0.000 2.097 707 D HA -0.099 4.541 4.640 -0.001 0.000 0.195 707 D C 2.762 179.058 176.300 -0.007 0.000 0.989 707 D CA 0.769 54.866 54.000 0.162 0.000 0.827 707 D CB -0.614 40.328 40.800 0.237 0.000 0.966 707 D HN 0.149 nan 8.370 nan 0.000 0.456 708 V N 0.977 120.732 119.914 -0.266 0.000 2.332 708 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 708 V C 2.191 178.256 176.094 -0.047 0.000 1.055 708 V CA 1.338 63.458 62.300 -0.300 0.000 1.038 708 V CB -0.562 31.075 31.823 -0.309 0.000 0.651 708 V HN 0.109 nan 8.190 nan 0.000 0.450 709 F N 1.035 120.936 119.950 -0.082 0.000 2.161 709 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 709 F C 2.332 178.157 175.800 0.042 0.000 1.089 709 F CA 2.187 60.161 58.000 -0.043 0.000 1.282 709 F CB -0.129 38.815 39.000 -0.094 0.000 1.010 709 F HN 0.246 nan 8.300 nan 0.000 0.485 710 E N -0.056 120.217 120.200 0.123 0.000 2.047 710 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 710 E C 2.414 179.057 176.600 0.070 0.000 0.987 710 E CA 0.895 57.352 56.400 0.096 0.000 0.799 710 E CB -0.405 29.421 29.700 0.210 0.000 0.752 710 E HN 0.484 nan 8.360 nan 0.000 0.449 711 A N 1.396 124.260 122.820 0.073 0.000 1.877 711 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 711 A C 2.173 179.776 177.584 0.032 0.000 1.186 711 A CA 1.111 53.207 52.037 0.097 0.000 0.620 711 A CB -0.678 18.414 19.000 0.153 0.000 0.822 711 A HN 0.233 nan 8.150 nan 0.000 0.443 712 L N -1.058 120.111 121.223 -0.090 0.000 1.963 712 L HA -0.198 4.142 4.340 -0.001 0.000 0.220 712 L C 2.277 179.040 176.870 -0.179 0.000 1.076 712 L CA 2.310 57.023 54.840 -0.211 0.000 0.772 712 L CB -1.016 40.783 42.059 -0.434 0.000 0.892 712 L HN 0.602 nan 8.230 nan 0.000 0.435 713 W N -0.657 120.576 121.300 -0.112 0.000 2.331 713 W HA -0.208 4.452 4.660 -0.000 0.000 0.291 713 W C 2.476 179.005 176.519 0.016 0.000 1.214 713 W CA 1.156 58.461 57.345 -0.068 0.000 1.228 713 W CB -0.456 28.884 29.460 -0.201 0.000 1.135 713 W HN 0.369 nan 8.180 nan 0.000 0.537 714 A N -0.033 122.919 122.820 0.220 0.000 1.968 714 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 714 A C 2.007 179.747 177.584 0.260 0.000 1.169 714 A CA 1.643 53.820 52.037 0.234 0.000 0.638 714 A CB -0.984 18.120 19.000 0.175 0.000 0.812 714 A HN 0.170 nan 8.150 nan 0.000 0.446 715 A N -0.674 122.281 122.820 0.224 0.000 1.968 715 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 715 A C 2.147 179.978 177.584 0.411 0.000 1.169 715 A CA 1.448 53.663 52.037 0.298 0.000 0.638 715 A CB -0.608 18.537 19.000 0.241 0.000 0.812 715 A HN 0.293 nan 8.150 nan 0.000 0.446 716 V N -1.183 118.902 119.914 0.285 0.000 2.307 716 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 716 V C 2.296 178.388 176.094 -0.003 0.000 1.045 716 V CA 2.031 64.297 62.300 -0.057 0.000 1.024 716 V CB -0.921 30.843 31.823 -0.100 0.000 0.651 716 V HN 0.724 nan 8.190 nan 0.000 0.449 717 Y N 1.124 121.460 120.300 0.061 0.000 2.053 717 Y HA -0.279 4.271 4.550 -0.001 0.000 0.277 717 Y C 2.232 178.165 175.900 0.055 0.000 1.159 717 Y CA 1.981 60.127 58.100 0.077 0.000 1.125 717 Y CB -0.559 37.964 38.460 0.105 0.000 0.969 717 Y HN 0.232 nan 8.280 nan 0.000 0.492 718 I N 0.080 120.574 120.570 -0.126 0.000 2.286 718 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 718 I C 2.103 178.166 176.117 -0.091 0.000 1.115 718 I CA 1.930 63.105 61.300 -0.208 0.000 1.392 718 I CB -0.556 37.424 38.000 -0.033 0.000 1.065 718 I HN 0.217 nan 8.210 nan 0.000 0.418 719 D N 0.677 121.083 120.400 0.011 0.000 2.219 719 D HA -0.153 4.487 4.640 -0.001 0.000 0.205 719 D C 2.033 178.340 176.300 0.012 0.000 0.970 719 D CA 1.195 55.224 54.000 0.048 0.000 0.851 719 D CB 0.076 40.912 40.800 0.059 0.000 0.943 719 D HN 0.289 nan 8.370 nan 0.000 0.488 720 S N -1.085 114.574 115.700 -0.068 0.000 2.754 720 S HA 0.244 4.714 4.470 -0.001 0.000 0.223 720 S C 1.467 176.019 174.600 -0.081 0.000 0.951 720 S CA 0.332 58.498 58.200 -0.057 0.000 0.954 720 S CB -0.359 62.824 63.200 -0.028 0.000 0.780 720 S HN 0.383 nan 8.310 nan 0.000 0.509 721 G N 2.235 110.976 108.800 -0.098 0.000 2.221 721 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.265 721 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.265 721 G C 0.241 175.039 174.900 -0.170 0.000 1.041 721 G CA -0.153 44.881 45.100 -0.110 0.000 0.807 721 G HN 0.653 nan 8.290 nan 0.000 0.502 722 R N -1.278 119.008 120.500 -0.356 0.000 3.333 722 R HA -0.187 4.152 4.340 -0.001 0.000 0.256 722 R C -0.216 176.040 176.300 -0.073 0.000 1.010 722 R CA 1.056 56.746 56.100 -0.683 0.000 0.680 722 R CB -1.409 28.558 30.300 -0.557 0.000 1.102 722 R HN 0.495 nan 8.270 nan 0.000 0.440 723 D N 0.114 120.556 120.400 0.070 0.000 2.453 723 D HA 0.335 4.974 4.640 -0.001 0.000 0.223 723 D C 1.095 177.619 176.300 0.373 0.000 1.183 723 D CA 0.505 54.628 54.000 0.205 0.000 0.933 723 D CB 0.847 41.721 40.800 0.124 0.000 1.038 723 D HN 0.347 nan 8.370 nan 0.000 0.513 724 A N 4.519 127.574 122.820 0.393 0.000 1.898 724 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 724 A C 1.890 179.582 177.584 0.179 0.000 1.181 724 A CA 0.875 53.102 52.037 0.316 0.000 0.620 724 A CB -0.149 18.988 19.000 0.228 0.000 0.819 724 A HN 0.512 nan 8.150 nan 0.000 0.442 725 N N -0.679 118.107 118.700 0.143 0.000 2.142 725 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 725 N C 1.468 176.984 175.510 0.009 0.000 1.023 725 N CA 1.571 54.653 53.050 0.052 0.000 0.852 725 N CB -0.687 37.848 38.487 0.081 0.000 0.998 725 N HN 0.557 nan 8.380 nan 0.000 0.424 726 F N 2.201 122.125 119.950 -0.044 0.000 2.060 726 F HA -0.125 4.402 4.527 -0.001 0.000 0.295 726 F C 2.256 177.993 175.800 -0.105 0.000 1.120 726 F CA 1.412 59.373 58.000 -0.066 0.000 1.205 726 F CB -0.902 38.072 39.000 -0.043 0.000 0.986 726 F HN -0.096 nan 8.300 nan 0.000 0.470 727 T N 1.662 116.121 114.554 -0.158 0.000 2.699 727 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 727 T C 2.199 176.688 174.700 -0.351 0.000 1.036 727 T CA 1.669 63.658 62.100 -0.184 0.000 1.147 727 T CB -0.440 68.557 68.868 0.215 0.000 0.862 727 T HN 0.269 nan 8.240 nan 0.000 0.446 728 R N 1.028 121.162 120.500 -0.611 0.000 2.081 728 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 728 R C 1.952 177.580 176.300 -1.120 0.000 1.131 728 R CA 1.448 56.650 56.100 -1.497 0.000 0.960 728 R CB -0.226 29.203 30.300 -1.451 0.000 0.856 728 R HN 0.264 nan 8.270 nan 0.000 0.436 729 E N 1.195 121.002 120.200 -0.655 0.000 2.077 729 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 729 E C 2.170 178.543 176.600 -0.377 0.000 0.989 729 E CA 0.784 56.934 56.400 -0.416 0.000 0.800 729 E CB -0.393 29.169 29.700 -0.231 0.000 0.746 729 E HN 0.389 nan 8.360 nan 0.000 0.452 730 L N -0.220 120.720 121.223 -0.471 0.000 2.079 730 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 730 L C 2.395 179.127 176.870 -0.230 0.000 1.081 730 L CA 1.160 55.800 54.840 -0.333 0.000 0.752 730 L CB -0.363 41.483 42.059 -0.354 0.000 0.896 730 L HN 0.099 nan 8.230 nan 0.000 0.433 731 F N -0.485 119.107 119.950 -0.596 0.000 2.084 731 F HA -0.271 4.255 4.527 -0.001 0.000 0.296 731 F C 2.449 177.981 175.800 -0.447 0.000 1.111 731 F CA 1.497 59.020 58.000 -0.795 0.000 1.224 731 F CB -0.350 38.057 39.000 -0.988 0.000 0.991 731 F HN -0.049 nan 8.300 nan 0.000 0.471 732 Y N 0.940 121.076 120.300 -0.273 0.000 2.165 732 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 732 Y C 2.466 178.182 175.900 -0.307 0.000 1.155 732 Y CA 1.613 59.575 58.100 -0.230 0.000 1.164 732 Y CB -1.473 36.888 38.460 -0.165 0.000 0.978 732 Y HN 0.137 nan 8.280 nan 0.000 0.513 733 K N 0.513 120.830 120.400 -0.138 0.000 2.211 733 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 733 K C 1.739 178.184 176.600 -0.258 0.000 1.047 733 K CA 1.356 57.546 56.287 -0.162 0.000 0.935 733 K CB -0.515 31.899 32.500 -0.143 0.000 0.728 733 K HN 0.345 nan 8.250 nan 0.000 0.452 734 L N -1.105 119.813 121.223 -0.508 0.000 2.130 734 L HA 0.078 4.418 4.340 -0.001 0.000 0.200 734 L C 1.042 177.562 176.870 -0.583 0.000 1.075 734 L CA 0.626 55.020 54.840 -0.744 0.000 0.768 734 L CB -0.041 41.106 42.059 -1.520 0.000 0.933 734 L HN 0.123 nan 8.230 nan 0.000 0.451 735 F N -1.467 118.330 119.950 -0.255 0.000 2.688 735 F HA 0.249 4.776 4.527 -0.001 0.000 0.310 735 F C 1.792 177.524 175.800 -0.113 0.000 1.098 735 F CA -0.706 57.163 58.000 -0.219 0.000 1.228 735 F CB -0.537 38.223 39.000 -0.400 0.000 1.042 735 F HN -0.159 nan 8.300 nan 0.000 0.557 736 K N 0.952 121.330 120.400 -0.037 0.000 1.965 736 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 736 K C 2.030 178.570 176.600 -0.100 0.000 1.046 736 K CA 1.730 57.952 56.287 -0.109 0.000 0.944 736 K CB 0.005 32.382 32.500 -0.207 0.000 0.726 736 K HN -0.095 nan 8.250 nan 0.000 0.441 737 E N 1.326 121.469 120.200 -0.094 0.000 2.108 737 E HA -0.233 4.116 4.350 -0.001 0.000 0.203 737 E C 1.773 178.370 176.600 -0.005 0.000 1.022 737 E CA 1.481 57.837 56.400 -0.074 0.000 0.823 737 E CB -0.434 29.236 29.700 -0.051 0.000 0.744 737 E HN 0.369 nan 8.360 nan 0.000 0.456 738 D N -0.117 120.320 120.400 0.060 0.000 2.075 738 D HA -0.111 4.529 4.640 -0.001 0.000 0.196 738 D C 2.241 178.673 176.300 0.220 0.000 0.985 738 D CA 0.832 54.915 54.000 0.139 0.000 0.834 738 D CB -0.249 40.637 40.800 0.143 0.000 0.987 738 D HN 0.172 nan 8.370 nan 0.000 0.452 739 I N 0.813 121.542 120.570 0.266 0.000 2.143 739 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 739 I C 2.552 178.707 176.117 0.063 0.000 1.068 739 I CA 0.921 62.348 61.300 0.211 0.000 1.326 739 I CB -0.363 37.747 38.000 0.183 0.000 1.028 739 I HN 0.041 nan 8.210 nan 0.000 0.412 740 L N 0.785 121.991 121.223 -0.029 0.000 2.131 740 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 740 L C 2.836 179.696 176.870 -0.016 0.000 1.092 740 L CA 2.170 56.947 54.840 -0.105 0.000 0.759 740 L CB -0.662 41.225 42.059 -0.287 0.000 0.903 740 L HN 0.351 nan 8.230 nan 0.000 0.435 741 S N -1.185 114.530 115.700 0.025 0.000 2.395 741 S HA -0.040 4.430 4.470 -0.001 0.000 0.225 741 S C 2.128 176.777 174.600 0.082 0.000 1.027 741 S CA 0.645 58.874 58.200 0.050 0.000 0.965 741 S CB -0.288 62.945 63.200 0.055 0.000 0.812 741 S HN 0.323 nan 8.310 nan 0.000 0.482 742 A N 1.253 124.148 122.820 0.127 0.000 2.015 742 A HA 0.182 4.502 4.320 -0.001 0.000 0.219 742 A C 2.048 179.673 177.584 0.068 0.000 1.163 742 A CA 1.119 53.244 52.037 0.146 0.000 0.646 742 A CB -0.756 18.379 19.000 0.225 0.000 0.806 742 A HN 0.586 nan 8.150 nan 0.000 0.448 743 I N -0.766 119.836 120.570 0.053 0.000 2.614 743 I HA -0.133 4.037 4.170 -0.001 0.000 0.258 743 I C 1.623 177.790 176.117 0.083 0.000 1.189 743 I CA 1.006 62.341 61.300 0.058 0.000 1.462 743 I CB 0.096 38.149 38.000 0.087 0.000 1.092 743 I HN -0.033 nan 8.210 nan 0.000 0.442 744 K N 0.325 120.771 120.400 0.076 0.000 2.630 744 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 744 K C 0.856 177.486 176.600 0.051 0.000 1.024 744 K CA 0.659 56.997 56.287 0.084 0.000 1.157 744 K CB -0.136 32.404 32.500 0.067 0.000 0.899 744 K HN 0.329 nan 8.250 nan 0.000 0.501 745 E N -3.223 116.981 120.200 0.007 0.000 2.321 745 E HA 0.070 4.419 4.350 -0.001 0.000 0.256 745 E C 1.158 177.676 176.600 -0.137 0.000 1.101 745 E CA 1.113 57.481 56.400 -0.054 0.000 1.790 745 E CB -0.546 29.125 29.700 -0.049 0.000 3.331 745 E HN 0.014 nan 8.360 nan 0.000 1.027 746 G N 2.076 110.795 108.800 -0.136 0.000 4.011 746 G HA2 -0.452 3.507 3.960 -0.001 0.000 0.348 746 G HA3 -0.452 3.507 3.960 -0.001 0.000 0.348 746 G C 0.370 174.964 174.900 -0.511 0.000 1.310 746 G CA 1.156 46.126 45.100 -0.216 0.000 1.056 746 G HN 0.476 nan 8.290 nan 0.000 0.728 747 R N 0.000 120.295 120.500 -0.341 0.000 2.786 747 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 747 R CA 0.000 55.917 56.100 -0.305 0.000 0.921 747 R CB 0.000 30.160 30.300 -0.234 0.000 0.687 747 R HN 0.000 nan 8.270 nan 0.000 0.535