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 3etb_1_L DATA FIRST_RESID 593 DATA SEQUENCE DKRFHYDRNN IAVGADESVV KEAHREVINS STEGLLLNID KDIRKILSGY DATA SEQUENCE IVEIEDTEGL KEVINDRYDM LNISSLRQDG KTFIDFKKYN DKLPLYISNP DATA SEQUENCE NYKVNVYAVT KENTIINPSE NGDTSTNGIK KILIFSKKGY EIG 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 593 D HA 0.000 nan 4.640 nan 0.000 0.175 593 D C 0.000 176.446 176.300 0.244 0.000 2.045 593 D CA 0.000 54.153 54.000 0.256 0.000 0.868 593 D CB 0.000 40.880 40.800 0.134 0.000 0.688 594 K N -1.903 118.568 120.400 0.118 0.000 2.402 594 K HA 0.639 4.959 4.320 -0.000 0.000 0.203 594 K C 2.221 178.851 176.600 0.050 0.000 1.077 594 K CA 1.616 57.971 56.287 0.113 0.000 1.051 594 K CB -0.004 32.528 32.500 0.053 0.000 0.907 594 K HN 1.088 nan 8.250 nan 0.000 0.554 595 R N 0.132 120.567 120.500 -0.110 0.000 2.119 595 R HA 0.362 4.701 4.340 -0.000 0.000 0.222 595 R C 0.908 177.108 176.300 -0.167 0.000 1.088 595 R CA 0.824 56.786 56.100 -0.230 0.000 0.984 595 R CB -0.752 29.271 30.300 -0.461 0.000 0.884 595 R HN 0.424 nan 8.270 nan 0.000 0.447 596 F N 1.003 121.005 119.950 0.086 0.000 2.450 596 F HA 0.319 4.846 4.527 -0.000 0.000 0.339 596 F C 0.991 176.623 175.800 -0.279 0.000 1.146 596 F CA -0.545 57.385 58.000 -0.116 0.000 1.267 596 F CB 0.650 39.476 39.000 -0.289 0.000 1.178 596 F HN 0.263 nan 8.300 nan 0.000 0.585 597 H N 1.133 119.957 119.070 -0.409 0.000 2.457 597 H HA 0.377 4.933 4.556 -0.000 0.000 0.335 597 H C -1.246 173.707 175.328 -0.624 0.000 1.115 597 H CA -0.888 54.937 56.048 -0.372 0.000 1.219 597 H CB 1.200 30.885 29.762 -0.127 0.000 1.471 597 H HN 0.483 nan 8.280 nan 0.000 0.491 598 Y N 0.215 120.622 120.300 0.179 0.000 2.549 598 Y HA 0.114 4.664 4.550 -0.000 0.000 0.339 598 Y C 0.406 176.350 175.900 0.072 0.000 1.053 598 Y CA -1.031 57.132 58.100 0.106 0.000 1.105 598 Y CB 1.057 39.564 38.460 0.079 0.000 1.258 598 Y HN 0.625 nan 8.280 nan 0.000 0.478 599 D N 0.951 121.478 120.400 0.212 0.000 2.354 599 D HA 0.103 4.743 4.640 -0.000 0.000 0.247 599 D C 1.276 177.648 176.300 0.121 0.000 1.138 599 D CA -0.462 53.612 54.000 0.123 0.000 0.958 599 D CB 0.999 41.853 40.800 0.089 0.000 1.144 599 D HN 0.628 nan 8.370 nan 0.000 0.458 600 R N 2.303 122.850 120.500 0.078 0.000 2.134 600 R HA -0.219 4.120 4.340 -0.000 0.000 0.248 600 R C 0.528 176.859 176.300 0.053 0.000 1.143 600 R CA 1.236 57.371 56.100 0.059 0.000 0.957 600 R CB -1.241 29.082 30.300 0.039 0.000 0.867 600 R HN 0.408 nan 8.270 nan 0.000 0.441 601 N N 2.132 120.863 118.700 0.051 0.000 2.668 601 N HA -0.084 4.656 4.740 -0.000 0.000 0.201 601 N C -0.512 175.025 175.510 0.044 0.000 1.408 601 N CA 0.485 53.558 53.050 0.038 0.000 0.905 601 N CB -0.876 37.633 38.487 0.036 0.000 1.093 601 N HN 0.294 nan 8.380 nan 0.000 0.453 602 N N 0.242 118.978 118.700 0.060 0.000 2.696 602 N HA -0.191 4.549 4.740 -0.000 0.000 0.271 602 N C -1.022 174.540 175.510 0.086 0.000 0.997 602 N CA 0.625 53.695 53.050 0.034 0.000 0.801 602 N CB -0.835 37.588 38.487 -0.107 0.000 0.913 602 N HN 0.458 nan 8.380 nan 0.000 0.557 603 I N -0.408 120.301 120.570 0.232 0.000 2.648 603 I HA 0.572 4.742 4.170 -0.000 0.000 0.304 603 I C 0.535 176.856 176.117 0.340 0.000 1.009 603 I CA -1.334 60.092 61.300 0.210 0.000 1.114 603 I CB 1.797 39.856 38.000 0.099 0.000 1.293 603 I HN 0.196 nan 8.210 nan 0.000 0.449 604 A N 4.085 127.006 122.820 0.168 0.000 2.302 604 A HA 0.473 4.793 4.320 -0.000 0.000 0.295 604 A C 0.607 178.118 177.584 -0.122 0.000 1.235 604 A CA -0.297 51.690 52.037 -0.083 0.000 0.876 604 A CB 0.317 19.154 19.000 -0.272 0.000 1.133 604 A HN 0.734 nan 8.150 nan 0.000 0.533 605 V N 0.712 120.543 119.914 -0.138 0.000 3.484 605 V HA 0.672 4.791 4.120 -0.000 0.000 0.252 605 V C 0.672 176.704 176.094 -0.103 0.000 1.282 605 V CA 0.618 62.866 62.300 -0.086 0.000 1.104 605 V CB -0.210 31.590 31.823 -0.039 0.000 0.868 605 V HN 1.528 nan 8.190 nan 0.000 0.457 606 G N -0.663 108.059 108.800 -0.130 0.000 2.596 606 G HA2 0.739 4.699 3.960 -0.000 0.000 0.296 606 G HA3 0.739 4.699 3.960 -0.000 0.000 0.296 606 G C -0.808 173.966 174.900 -0.210 0.000 1.513 606 G CA 0.071 45.083 45.100 -0.146 0.000 0.851 606 G HN 0.756 nan 8.290 nan 0.000 0.548 607 A N 0.473 123.226 122.820 -0.112 0.000 2.806 607 A HA 0.872 5.192 4.320 -0.000 0.000 0.254 607 A C -0.332 177.029 177.584 -0.371 0.000 1.437 607 A CA -0.639 51.303 52.037 -0.158 0.000 0.903 607 A CB 0.652 19.595 19.000 -0.095 0.000 1.609 607 A HN 0.560 nan 8.150 nan 0.000 0.505 608 D N -0.024 120.307 120.400 -0.115 0.000 2.255 608 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 608 D C 0.638 176.905 176.300 -0.056 0.000 1.078 608 D CA -0.124 53.871 54.000 -0.010 0.000 0.896 608 D CB 1.373 42.206 40.800 0.054 0.000 1.194 608 D HN 0.600 nan 8.370 nan 0.000 0.429 609 E N 0.840 121.014 120.200 -0.043 0.000 2.068 609 E HA -0.201 4.149 4.350 -0.000 0.000 0.207 609 E C 1.670 178.251 176.600 -0.031 0.000 1.032 609 E CA 1.527 57.901 56.400 -0.044 0.000 0.839 609 E CB 0.058 29.735 29.700 -0.039 0.000 0.758 609 E HN 0.315 nan 8.360 nan 0.000 0.457 610 S N 0.013 115.698 115.700 -0.024 0.000 2.462 610 S HA -0.143 4.327 4.470 -0.000 0.000 0.243 610 S C 1.889 176.478 174.600 -0.017 0.000 1.003 610 S CA 0.820 59.009 58.200 -0.018 0.000 0.970 610 S CB -0.072 63.118 63.200 -0.018 0.000 0.762 610 S HN 0.082 nan 8.310 nan 0.000 0.510 611 V N 0.402 120.296 119.914 -0.032 0.000 2.500 611 V HA -0.017 4.103 4.120 -0.000 0.000 0.243 611 V C 2.222 178.333 176.094 0.028 0.000 1.039 611 V CA 0.887 63.162 62.300 -0.041 0.000 1.053 611 V CB -0.482 31.261 31.823 -0.132 0.000 0.695 611 V HN 0.351 nan 8.190 nan 0.000 0.463 612 V N 0.111 120.052 119.914 0.045 0.000 2.307 612 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 612 V C 2.425 178.633 176.094 0.189 0.000 1.045 612 V CA 1.894 64.272 62.300 0.130 0.000 1.024 612 V CB -0.743 31.109 31.823 0.049 0.000 0.651 612 V HN 0.506 nan 8.190 nan 0.000 0.449 613 K N -0.030 120.418 120.400 0.079 0.000 2.113 613 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 613 K C 2.183 178.854 176.600 0.120 0.000 1.047 613 K CA 1.772 58.105 56.287 0.076 0.000 0.928 613 K CB -0.199 32.310 32.500 0.015 0.000 0.716 613 K HN 0.312 nan 8.250 nan 0.000 0.446 614 E N 0.694 120.947 120.200 0.088 0.000 2.268 614 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 614 E C 1.535 178.181 176.600 0.077 0.000 0.995 614 E CA 1.120 57.561 56.400 0.068 0.000 0.836 614 E CB -0.009 29.712 29.700 0.034 0.000 0.763 614 E HN 0.318 nan 8.360 nan 0.000 0.491 615 A N -0.511 122.375 122.820 0.109 0.000 1.878 615 A HA -0.066 4.254 4.320 -0.000 0.000 0.213 615 A C 1.521 179.075 177.584 -0.049 0.000 1.192 615 A CA 1.226 53.269 52.037 0.010 0.000 0.619 615 A CB -0.672 18.296 19.000 -0.052 0.000 0.837 615 A HN 0.342 nan 8.150 nan 0.000 0.446 616 H N -0.802 118.311 119.070 0.072 0.000 2.556 616 H HA 0.091 4.647 4.556 -0.000 0.000 0.268 616 H C 1.750 177.120 175.328 0.069 0.000 0.996 616 H CA 0.843 56.936 56.048 0.075 0.000 1.157 616 H CB -0.100 29.735 29.762 0.120 0.000 1.355 616 H HN 0.485 nan 8.280 nan 0.000 0.597 617 R N 1.723 122.316 120.500 0.155 0.000 2.139 617 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 617 R C 0.331 176.682 176.300 0.086 0.000 1.145 617 R CA 1.291 57.456 56.100 0.109 0.000 0.976 617 R CB -0.012 30.332 30.300 0.073 0.000 0.866 617 R HN 0.446 nan 8.270 nan 0.000 0.449 618 E N 0.024 120.258 120.200 0.058 0.000 2.113 618 E HA 0.262 4.612 4.350 -0.000 0.000 0.273 618 E C -1.431 175.182 176.600 0.022 0.000 0.924 618 E CA -0.656 55.766 56.400 0.036 0.000 0.764 618 E CB 1.319 31.029 29.700 0.016 0.000 1.104 618 E HN 0.010 nan 8.360 nan 0.000 0.406 619 V N 7.123 127.052 119.914 0.025 0.000 2.347 619 V HA 0.130 4.250 4.120 -0.000 0.000 0.280 619 V C 1.039 177.121 176.094 -0.020 0.000 1.021 619 V CA -0.517 61.771 62.300 -0.019 0.000 0.847 619 V CB 1.277 33.081 31.823 -0.033 0.000 0.990 619 V HN 0.830 nan 8.190 nan 0.000 0.444 620 I N 3.136 123.684 120.570 -0.036 0.000 2.876 620 I HA 0.133 4.303 4.170 -0.000 0.000 0.264 620 I C 0.867 176.970 176.117 -0.023 0.000 1.204 620 I CA 0.997 62.283 61.300 -0.023 0.000 1.485 620 I CB -0.468 37.517 38.000 -0.024 0.000 1.103 620 I HN 0.717 nan 8.210 nan 0.000 0.446 621 N N 0.795 119.468 118.700 -0.044 0.000 2.846 621 N HA 0.031 4.771 4.740 -0.000 0.000 0.248 621 N C -1.447 174.017 175.510 -0.076 0.000 1.097 621 N CA 0.021 53.051 53.050 -0.034 0.000 1.013 621 N CB 1.765 40.245 38.487 -0.011 0.000 1.686 621 N HN -0.023 nan 8.380 nan 0.000 0.520 622 S N 1.031 116.705 115.700 -0.043 0.000 2.571 622 S HA 0.865 5.335 4.470 -0.000 0.000 0.284 622 S C -0.650 173.994 174.600 0.074 0.000 1.128 622 S CA -0.427 57.742 58.200 -0.051 0.000 0.970 622 S CB 1.488 64.633 63.200 -0.090 0.000 1.039 622 S HN 0.808 nan 8.310 nan 0.000 0.485 623 S N 0.206 115.980 115.700 0.124 0.000 2.671 623 S HA 0.577 5.047 4.470 -0.000 0.000 0.277 623 S C 0.499 175.274 174.600 0.293 0.000 1.165 623 S CA -0.208 58.095 58.200 0.172 0.000 0.822 623 S CB 0.598 63.873 63.200 0.125 0.000 1.150 623 S HN 1.284 nan 8.310 nan 0.000 0.479 624 T N -1.707 112.996 114.554 0.249 0.000 3.400 624 T HA 0.219 4.569 4.350 -0.000 0.000 0.254 624 T C 0.534 175.454 174.700 0.367 0.000 1.153 624 T CA 0.734 63.008 62.100 0.289 0.000 1.012 624 T CB -0.703 68.275 68.868 0.184 0.000 0.994 624 T HN 0.701 nan 8.240 nan 0.000 0.555 625 E N -0.004 120.396 120.200 0.334 0.000 2.485 625 E HA 0.441 4.791 4.350 -0.000 0.000 0.213 625 E C 0.877 177.463 176.600 -0.024 0.000 0.923 625 E CA -0.163 56.386 56.400 0.249 0.000 1.054 625 E CB 1.147 30.965 29.700 0.197 0.000 1.077 625 E HN 0.610 nan 8.360 nan 0.000 0.509 626 G N 0.664 109.196 108.800 -0.447 0.000 2.350 626 G HA2 0.138 4.098 3.960 -0.000 0.000 0.305 626 G HA3 0.138 4.098 3.960 -0.000 0.000 0.305 626 G C -0.856 173.457 174.900 -0.978 0.000 1.479 626 G CA -0.990 43.131 45.100 -1.631 0.000 0.949 626 G HN -0.043 nan 8.290 nan 0.000 0.651 627 L N -0.776 119.785 121.223 -1.103 0.000 2.671 627 L HA 0.706 5.046 4.340 -0.000 0.000 0.188 627 L C 1.169 177.849 176.870 -0.317 0.000 1.165 627 L CA -0.354 54.132 54.840 -0.589 0.000 0.926 627 L CB 0.435 42.148 42.059 -0.576 0.000 1.664 627 L HN 0.764 nan 8.230 nan 0.000 0.512 628 L N -0.445 120.661 121.223 -0.195 0.000 4.931 628 L HA 0.187 4.527 4.340 -0.000 0.000 0.503 628 L C -0.139 176.695 176.870 -0.061 0.000 0.912 628 L CA 0.058 54.892 54.840 -0.011 0.000 1.950 628 L CB -0.380 41.726 42.059 0.079 0.000 1.595 628 L HN 0.368 nan 8.230 nan 0.000 0.561 629 L N -1.489 119.663 121.223 -0.117 0.000 2.424 629 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 629 L C 0.525 177.354 176.870 -0.069 0.000 1.284 629 L CA 0.401 55.190 54.840 -0.085 0.000 0.819 629 L CB -0.041 41.972 42.059 -0.077 0.000 1.081 629 L HN 0.294 nan 8.230 nan 0.000 0.577 630 N N 0.801 119.464 118.700 -0.063 0.000 2.609 630 N HA 0.445 5.185 4.740 -0.000 0.000 0.234 630 N C -1.107 174.347 175.510 -0.094 0.000 1.001 630 N CA -0.332 52.682 53.050 -0.059 0.000 0.926 630 N CB 0.522 38.987 38.487 -0.037 0.000 1.130 630 N HN 0.533 nan 8.380 nan 0.000 0.510 631 I N 1.291 121.794 120.570 -0.113 0.000 2.353 631 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 631 I C 0.470 176.544 176.117 -0.072 0.000 0.992 631 I CA -0.873 60.333 61.300 -0.157 0.000 1.268 631 I CB 1.313 39.207 38.000 -0.176 0.000 1.387 631 I HN 0.353 nan 8.210 nan 0.000 0.478 632 D N 4.791 125.158 120.400 -0.056 0.000 2.345 632 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 632 D C 1.218 177.524 176.300 0.010 0.000 1.108 632 D CA -0.350 53.645 54.000 -0.008 0.000 0.894 632 D CB 1.133 41.942 40.800 0.015 0.000 1.203 632 D HN 0.552 nan 8.370 nan 0.000 0.430 633 K N 1.958 122.365 120.400 0.012 0.000 2.152 633 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 633 K C 0.801 177.405 176.600 0.007 0.000 1.048 633 K CA 1.519 57.812 56.287 0.010 0.000 0.933 633 K CB -0.107 32.397 32.500 0.007 0.000 0.721 633 K HN 0.352 nan 8.250 nan 0.000 0.447 634 D N 0.865 121.282 120.400 0.028 0.000 2.144 634 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 634 D C 1.825 178.120 176.300 -0.007 0.000 0.984 634 D CA 1.040 55.051 54.000 0.019 0.000 0.834 634 D CB 0.096 40.974 40.800 0.131 0.000 0.955 634 D HN 0.145 nan 8.370 nan 0.000 0.465 635 I N 0.008 120.625 120.570 0.078 0.000 2.296 635 I HA -0.047 4.123 4.170 -0.000 0.000 0.242 635 I C 2.237 178.384 176.117 0.050 0.000 1.087 635 I CA 0.530 61.893 61.300 0.104 0.000 1.393 635 I CB -0.791 37.292 38.000 0.139 0.000 1.093 635 I HN -0.090 nan 8.210 nan 0.000 0.421 636 R N 1.655 122.183 120.500 0.046 0.000 2.257 636 R HA -0.266 4.074 4.340 -0.000 0.000 0.265 636 R C 2.114 178.433 176.300 0.032 0.000 1.191 636 R CA 1.916 58.050 56.100 0.056 0.000 1.010 636 R CB -0.510 29.813 30.300 0.038 0.000 0.883 636 R HN 0.367 nan 8.270 nan 0.000 0.473 637 K N 0.085 120.479 120.400 -0.010 0.000 2.021 637 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 637 K C 1.973 178.542 176.600 -0.051 0.000 1.047 637 K CA 1.614 57.878 56.287 -0.039 0.000 0.943 637 K CB -0.208 32.242 32.500 -0.083 0.000 0.725 637 K HN 0.395 nan 8.250 nan 0.000 0.439 638 I N 0.004 120.527 120.570 -0.077 0.000 2.493 638 I HA -0.045 4.125 4.170 -0.000 0.000 0.254 638 I C 0.324 176.412 176.117 -0.050 0.000 1.160 638 I CA 0.421 61.675 61.300 -0.076 0.000 1.445 638 I CB -0.399 37.550 38.000 -0.085 0.000 1.086 638 I HN -0.045 nan 8.210 nan 0.000 0.433 639 L N 2.207 123.410 121.223 -0.032 0.000 2.380 639 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 639 L C 1.493 178.333 176.870 -0.051 0.000 1.138 639 L CA -0.120 54.677 54.840 -0.072 0.000 0.832 639 L CB 1.408 43.407 42.059 -0.100 0.000 1.124 639 L HN 0.268 nan 8.230 nan 0.000 0.454 640 S N 0.496 116.153 115.700 -0.073 0.000 2.492 640 S HA 0.406 4.876 4.470 -0.000 0.000 0.218 640 S C 0.640 175.234 174.600 -0.010 0.000 1.016 640 S CA 0.190 58.374 58.200 -0.027 0.000 0.916 640 S CB 0.636 63.823 63.200 -0.022 0.000 0.791 640 S HN 0.900 nan 8.310 nan 0.000 0.513 641 G N -0.711 108.034 108.800 -0.092 0.000 2.321 641 G HA2 0.486 4.446 3.960 -0.000 0.000 0.296 641 G HA3 0.486 4.446 3.960 -0.000 0.000 0.296 641 G C -2.123 172.645 174.900 -0.221 0.000 1.287 641 G CA -0.965 44.137 45.100 0.003 0.000 0.846 641 G HN 0.198 nan 8.290 nan 0.000 0.508 642 Y N -1.213 119.127 120.300 0.066 0.000 2.602 642 Y HA 0.782 5.332 4.550 -0.000 0.000 0.342 642 Y C 0.243 176.194 175.900 0.085 0.000 1.029 642 Y CA -0.989 57.162 58.100 0.085 0.000 1.080 642 Y CB 2.608 41.127 38.460 0.097 0.000 1.284 642 Y HN 0.382 nan 8.280 nan 0.000 0.485 643 I N 2.237 122.962 120.570 0.259 0.000 2.447 643 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 643 I C -1.297 174.907 176.117 0.144 0.000 1.023 643 I CA -0.880 60.494 61.300 0.123 0.000 1.083 643 I CB 1.738 39.725 38.000 -0.022 0.000 1.245 643 I HN 0.215 nan 8.210 nan 0.000 0.434 644 V N 6.428 126.399 119.914 0.095 0.000 2.435 644 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 644 V C -0.164 175.891 176.094 -0.065 0.000 1.030 644 V CA -0.358 61.969 62.300 0.045 0.000 0.881 644 V CB 1.729 33.559 31.823 0.011 0.000 0.983 644 V HN 0.870 nan 8.190 nan 0.000 0.445 645 E N 4.816 124.966 120.200 -0.085 0.000 2.383 645 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 645 E C -1.640 174.898 176.600 -0.104 0.000 0.918 645 E CA -0.960 55.370 56.400 -0.116 0.000 0.764 645 E CB 2.493 32.090 29.700 -0.172 0.000 1.252 645 E HN 0.493 nan 8.360 nan 0.000 0.449 646 I N 1.942 122.448 120.570 -0.107 0.000 2.359 646 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 646 I C -0.289 175.738 176.117 -0.149 0.000 1.018 646 I CA -0.574 60.663 61.300 -0.106 0.000 1.173 646 I CB 1.422 39.376 38.000 -0.078 0.000 1.326 646 I HN 0.598 nan 8.210 nan 0.000 0.462 647 E N 6.507 126.619 120.200 -0.146 0.000 2.115 647 E HA 0.166 4.516 4.350 -0.000 0.000 0.282 647 E C -0.860 175.559 176.600 -0.302 0.000 0.987 647 E CA -0.762 55.530 56.400 -0.180 0.000 0.797 647 E CB 0.942 30.580 29.700 -0.102 0.000 1.086 647 E HN 0.622 nan 8.360 nan 0.000 0.397 648 D N 2.472 122.587 120.400 -0.474 0.000 2.344 648 D HA -0.054 4.586 4.640 -0.000 0.000 0.244 648 D C 1.402 177.519 176.300 -0.306 0.000 1.134 648 D CA -0.016 53.499 54.000 -0.808 0.000 0.930 648 D CB 1.031 41.321 40.800 -0.850 0.000 1.175 648 D HN 0.462 nan 8.370 nan 0.000 0.437 649 T N -0.653 113.844 114.554 -0.094 0.000 2.653 649 T HA -0.344 4.006 4.350 -0.000 0.000 0.268 649 T C 1.300 175.998 174.700 -0.004 0.000 1.035 649 T CA 1.852 63.984 62.100 0.053 0.000 1.154 649 T CB -0.680 68.280 68.868 0.154 0.000 0.862 649 T HN 0.505 nan 8.240 nan 0.000 0.441 650 E N 1.738 121.923 120.200 -0.025 0.000 2.005 650 E HA 0.231 4.581 4.350 -0.000 0.000 0.198 650 E C 1.980 178.555 176.600 -0.043 0.000 1.010 650 E CA 1.647 58.032 56.400 -0.026 0.000 0.825 650 E CB -0.608 29.074 29.700 -0.029 0.000 0.769 650 E HN 0.739 nan 8.360 nan 0.000 0.456 651 G N -0.956 107.800 108.800 -0.073 0.000 4.541 651 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.221 651 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.221 651 G C -0.539 174.311 174.900 -0.082 0.000 0.774 651 G CA -0.637 44.422 45.100 -0.068 0.000 1.044 651 G HN 0.111 nan 8.290 nan 0.000 0.768 652 L N 1.595 122.751 121.223 -0.111 0.000 2.292 652 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 652 L C -0.311 176.477 176.870 -0.137 0.000 1.065 652 L CA -0.535 54.240 54.840 -0.109 0.000 0.806 652 L CB 0.972 42.969 42.059 -0.103 0.000 1.175 652 L HN -0.016 nan 8.230 nan 0.000 0.431 653 K N 4.496 124.830 120.400 -0.110 0.000 2.244 653 K HA 0.333 4.653 4.320 -0.000 0.000 0.260 653 K C -0.986 175.550 176.600 -0.107 0.000 0.951 653 K CA -0.526 55.691 56.287 -0.118 0.000 0.826 653 K CB 2.014 34.452 32.500 -0.104 0.000 1.108 653 K HN 0.459 nan 8.250 nan 0.000 0.433 654 E N 3.187 123.322 120.200 -0.109 0.000 2.145 654 E HA 0.205 4.555 4.350 -0.000 0.000 0.270 654 E C -1.113 175.435 176.600 -0.088 0.000 0.906 654 E CA -0.794 55.556 56.400 -0.083 0.000 0.761 654 E CB 1.269 30.932 29.700 -0.062 0.000 1.116 654 E HN 0.224 nan 8.360 nan 0.000 0.408 655 V N 6.974 126.837 119.914 -0.085 0.000 2.408 655 V HA 0.038 4.158 4.120 -0.000 0.000 0.267 655 V C 1.507 177.569 176.094 -0.053 0.000 1.047 655 V CA -0.516 61.729 62.300 -0.091 0.000 0.937 655 V CB 0.598 32.360 31.823 -0.101 0.000 0.999 655 V HN 0.815 nan 8.190 nan 0.000 0.472 656 I N 4.436 124.982 120.570 -0.041 0.000 2.058 656 I HA -0.150 4.019 4.170 -0.000 0.000 0.235 656 I C 1.858 177.987 176.117 0.019 0.000 1.053 656 I CA 1.591 62.891 61.300 -0.001 0.000 1.313 656 I CB -0.890 37.114 38.000 0.007 0.000 1.039 656 I HN 0.865 nan 8.210 nan 0.000 0.396 657 N N 1.838 120.554 118.700 0.027 0.000 2.623 657 N HA -0.101 4.639 4.740 -0.000 0.000 0.263 657 N C 0.090 175.558 175.510 -0.069 0.000 1.218 657 N CA -0.011 53.038 53.050 -0.000 0.000 0.949 657 N CB -0.681 37.834 38.487 0.047 0.000 1.270 657 N HN 0.219 nan 8.380 nan 0.000 0.507 658 D N 1.391 121.759 120.400 -0.054 0.000 2.569 658 D HA -0.053 4.587 4.640 -0.000 0.000 0.254 658 D C -0.524 175.736 176.300 -0.067 0.000 1.274 658 D CA 0.475 54.439 54.000 -0.060 0.000 1.306 658 D CB -0.262 40.511 40.800 -0.046 0.000 1.139 658 D HN 0.334 nan 8.370 nan 0.000 0.511 659 R N 1.516 121.960 120.500 -0.093 0.000 2.561 659 R HA 0.073 4.413 4.340 -0.000 0.000 0.266 659 R C 0.217 176.458 176.300 -0.098 0.000 1.091 659 R CA -0.841 55.197 56.100 -0.104 0.000 0.927 659 R CB 0.178 30.349 30.300 -0.216 0.000 1.240 659 R HN 0.160 nan 8.270 nan 0.000 0.449 660 Y N 2.316 122.564 120.300 -0.088 0.000 2.651 660 Y HA 0.032 4.582 4.550 -0.000 0.000 0.296 660 Y C 0.300 176.156 175.900 -0.072 0.000 1.150 660 Y CA 1.881 59.939 58.100 -0.070 0.000 1.348 660 Y CB 0.178 38.607 38.460 -0.052 0.000 0.983 660 Y HN 0.614 nan 8.280 nan 0.000 0.555 661 D N -1.502 118.495 120.400 -0.670 0.000 2.525 661 D HA 0.061 4.701 4.640 -0.000 0.000 0.231 661 D C 1.060 177.113 176.300 -0.413 0.000 1.216 661 D CA -0.003 53.642 54.000 -0.592 0.000 0.813 661 D CB -0.615 39.690 40.800 -0.825 0.000 1.108 661 D HN 0.483 nan 8.370 nan 0.000 0.524 662 M N 0.733 120.038 119.600 -0.491 0.000 2.495 662 M HA 0.240 4.720 4.480 -0.000 0.000 0.237 662 M C 1.836 177.945 176.300 -0.318 0.000 1.131 662 M CA 0.107 54.910 55.300 -0.828 0.000 1.032 662 M CB 0.172 32.075 32.600 -1.162 0.000 1.513 662 M HN -0.064 nan 8.290 nan 0.000 0.488 663 L N 1.070 122.198 121.223 -0.157 0.000 2.197 663 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 663 L C 1.177 178.109 176.870 0.103 0.000 1.095 663 L CA 0.841 55.674 54.840 -0.012 0.000 0.764 663 L CB -0.806 41.242 42.059 -0.020 0.000 0.897 663 L HN 0.516 nan 8.230 nan 0.000 0.436 664 N N 1.103 119.882 118.700 0.132 0.000 2.558 664 N HA 0.114 4.854 4.740 -0.000 0.000 0.233 664 N C 0.134 175.796 175.510 0.254 0.000 1.038 664 N CA -0.230 52.938 53.050 0.196 0.000 0.934 664 N CB 0.931 39.502 38.487 0.140 0.000 1.175 664 N HN 0.385 nan 8.380 nan 0.000 0.512 665 I N -1.144 119.564 120.570 0.230 0.000 4.009 665 I HA 0.218 4.388 4.170 -0.000 0.000 0.331 665 I C 0.078 176.185 176.117 -0.017 0.000 1.462 665 I CA -0.671 60.705 61.300 0.125 0.000 1.117 665 I CB -0.090 38.000 38.000 0.149 0.000 1.091 665 I HN 0.244 nan 8.210 nan 0.000 0.410 666 S N 1.418 117.146 115.700 0.047 0.000 2.672 666 S HA 0.800 5.270 4.470 -0.000 0.000 0.276 666 S C 0.131 174.743 174.600 0.019 0.000 1.207 666 S CA -0.282 57.897 58.200 -0.036 0.000 1.002 666 S CB 1.554 64.821 63.200 0.111 0.000 0.998 666 S HN 0.452 nan 8.310 nan 0.000 0.542 667 S N 0.652 116.361 115.700 0.015 0.000 2.581 667 S HA 0.346 4.816 4.470 -0.000 0.000 0.306 667 S C -1.374 173.255 174.600 0.048 0.000 1.080 667 S CA -0.864 57.364 58.200 0.046 0.000 0.925 667 S CB 0.239 63.476 63.200 0.061 0.000 1.128 667 S HN 0.634 nan 8.310 nan 0.000 0.451 668 L N 3.145 124.389 121.223 0.035 0.000 2.349 668 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 668 L C 0.802 177.680 176.870 0.013 0.000 1.115 668 L CA 0.295 55.149 54.840 0.023 0.000 0.820 668 L CB 0.523 42.593 42.059 0.018 0.000 1.135 668 L HN 0.815 nan 8.230 nan 0.000 0.445 669 R N 2.247 122.749 120.500 0.003 0.000 2.601 669 R HA 0.308 4.648 4.340 -0.000 0.000 0.220 669 R C 1.122 177.412 176.300 -0.016 0.000 1.329 669 R CA -0.581 55.511 56.100 -0.013 0.000 1.043 669 R CB 0.263 30.545 30.300 -0.030 0.000 1.807 669 R HN 0.606 nan 8.270 nan 0.000 0.537 670 Q N 0.969 120.755 119.800 -0.024 0.000 2.016 670 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 670 Q C 0.784 176.773 176.000 -0.019 0.000 0.978 670 Q CA 1.969 57.759 55.803 -0.022 0.000 0.833 670 Q CB -0.198 28.524 28.738 -0.027 0.000 0.895 670 Q HN 0.610 nan 8.270 nan 0.000 0.427 671 D N -0.401 119.986 120.400 -0.022 0.000 2.323 671 D HA 0.146 4.785 4.640 -0.000 0.000 0.239 671 D C 0.570 176.860 176.300 -0.016 0.000 1.129 671 D CA 0.469 54.458 54.000 -0.019 0.000 0.865 671 D CB -0.168 40.618 40.800 -0.024 0.000 0.913 671 D HN 0.333 nan 8.370 nan 0.000 0.517 672 G N 0.372 109.164 108.800 -0.013 0.000 2.305 672 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.287 672 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.287 672 G C -0.054 174.840 174.900 -0.011 0.000 1.036 672 G CA 0.120 45.215 45.100 -0.009 0.000 0.887 672 G HN 0.451 nan 8.290 nan 0.000 0.505 673 K N 0.274 120.667 120.400 -0.012 0.000 2.206 673 K HA 0.483 4.803 4.320 -0.000 0.000 0.264 673 K C 0.236 176.836 176.600 0.001 0.000 0.967 673 K CA -0.459 55.821 56.287 -0.013 0.000 0.844 673 K CB 1.190 33.680 32.500 -0.016 0.000 1.099 673 K HN 0.084 nan 8.250 nan 0.000 0.441 674 T N 3.038 117.584 114.554 -0.012 0.000 2.794 674 T HA 0.179 4.529 4.350 -0.000 0.000 0.296 674 T C -0.906 173.792 174.700 -0.005 0.000 0.949 674 T CA -0.053 62.038 62.100 -0.016 0.000 1.101 674 T CB -0.008 68.828 68.868 -0.053 0.000 0.905 674 T HN 0.291 nan 8.240 nan 0.000 0.516 675 F N 5.349 125.205 119.950 -0.158 0.000 2.403 675 F HA 0.542 5.069 4.527 -0.000 0.000 0.355 675 F C -0.589 175.058 175.800 -0.256 0.000 1.119 675 F CA -1.581 56.295 58.000 -0.206 0.000 1.007 675 F CB 0.347 39.247 39.000 -0.167 0.000 1.194 675 F HN 0.430 nan 8.300 nan 0.000 0.443 676 I N 5.050 125.055 120.570 -0.941 0.000 2.416 676 I HA 0.094 4.264 4.170 -0.000 0.000 0.288 676 I C -0.425 174.860 176.117 -1.387 0.000 1.051 676 I CA -0.132 60.613 61.300 -0.926 0.000 1.375 676 I CB 0.726 38.262 38.000 -0.773 0.000 1.407 676 I HN 0.501 nan 8.210 nan 0.000 0.516 677 D N 6.138 126.027 120.400 -0.852 0.000 2.443 677 D HA 0.231 4.871 4.640 -0.000 0.000 0.221 677 D C 0.608 176.779 176.300 -0.215 0.000 1.097 677 D CA -0.258 53.360 54.000 -0.637 0.000 0.865 677 D CB 0.562 41.242 40.800 -0.200 0.000 1.034 677 D HN 0.196 nan 8.370 nan 0.000 0.511 678 F N 2.350 122.197 119.950 -0.172 0.000 2.084 678 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 678 F C 2.404 178.210 175.800 0.009 0.000 1.111 678 F CA 0.769 58.743 58.000 -0.042 0.000 1.224 678 F CB -0.701 38.293 39.000 -0.010 0.000 0.991 678 F HN 0.371 nan 8.300 nan 0.000 0.471 679 K N 0.918 121.454 120.400 0.228 0.000 2.228 679 K HA -0.280 4.040 4.320 -0.000 0.000 0.205 679 K C 2.174 178.817 176.600 0.073 0.000 1.045 679 K CA 1.533 57.907 56.287 0.145 0.000 0.931 679 K CB -0.145 32.434 32.500 0.131 0.000 0.727 679 K HN 0.200 nan 8.250 nan 0.000 0.458 680 K N -0.357 120.055 120.400 0.020 0.000 2.001 680 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 680 K C 0.956 177.447 176.600 -0.183 0.000 1.050 680 K CA 1.906 58.114 56.287 -0.131 0.000 0.934 680 K CB -0.165 32.193 32.500 -0.236 0.000 0.718 680 K HN 0.182 nan 8.250 nan 0.000 0.443 681 Y N -0.260 120.072 120.300 0.052 0.000 2.571 681 Y HA 0.173 4.723 4.550 -0.000 0.000 0.275 681 Y C 0.295 176.217 175.900 0.037 0.000 1.179 681 Y CA -0.308 57.814 58.100 0.036 0.000 1.242 681 Y CB 0.270 38.746 38.460 0.027 0.000 1.126 681 Y HN 0.171 nan 8.280 nan 0.000 0.524 682 N N 0.956 119.755 118.700 0.165 0.000 2.558 682 N HA 0.042 4.782 4.740 -0.000 0.000 0.281 682 N C -0.940 174.622 175.510 0.087 0.000 1.219 682 N CA 0.120 53.242 53.050 0.119 0.000 0.942 682 N CB -0.437 38.119 38.487 0.115 0.000 1.241 682 N HN -0.007 nan 8.380 nan 0.000 0.511 683 D N 1.635 122.086 120.400 0.085 0.000 2.803 683 D HA -0.224 4.416 4.640 -0.000 0.000 0.233 683 D C -0.061 176.263 176.300 0.039 0.000 1.182 683 D CA 0.815 54.848 54.000 0.056 0.000 0.726 683 D CB -0.567 40.261 40.800 0.046 0.000 0.987 683 D HN 0.617 nan 8.370 nan 0.000 0.412 684 K N -2.387 118.032 120.400 0.032 0.000 3.363 684 K HA -0.243 4.077 4.320 -0.000 0.000 0.313 684 K C 0.471 177.094 176.600 0.039 0.000 1.259 684 K CA 0.967 57.269 56.287 0.025 0.000 0.942 684 K CB -0.916 31.592 32.500 0.014 0.000 1.229 684 K HN 0.453 nan 8.250 nan 0.000 0.440 685 L N 1.009 122.263 121.223 0.052 0.000 2.331 685 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 685 L C -1.879 175.048 176.870 0.094 0.000 1.022 685 L CA -2.347 52.529 54.840 0.060 0.000 0.812 685 L CB 1.183 43.269 42.059 0.045 0.000 1.257 685 L HN -0.187 nan 8.230 nan 0.000 0.435 686 P HA 0.170 nan 4.420 nan 0.000 0.279 686 P C -0.708 176.689 177.300 0.161 0.000 1.276 686 P CA -0.609 62.584 63.100 0.155 0.000 0.801 686 P CB 0.982 32.770 31.700 0.147 0.000 1.127 687 L N 0.780 122.109 121.223 0.177 0.000 2.499 687 L HA 0.023 4.363 4.340 -0.000 0.000 0.273 687 L C 0.517 177.498 176.870 0.186 0.000 1.195 687 L CA -0.080 54.837 54.840 0.129 0.000 0.882 687 L CB -0.498 41.574 42.059 0.021 0.000 1.133 687 L HN 0.395 nan 8.230 nan 0.000 0.483 688 Y N 5.478 125.802 120.300 0.041 0.000 2.504 688 Y HA 0.446 4.996 4.550 -0.000 0.000 0.339 688 Y C -0.240 175.696 175.900 0.060 0.000 0.974 688 Y CA -0.958 57.170 58.100 0.047 0.000 1.232 688 Y CB 0.390 38.877 38.460 0.045 0.000 1.108 688 Y HN 0.337 nan 8.280 nan 0.000 0.509 689 I N 5.756 126.179 120.570 -0.246 0.000 2.330 689 I HA 0.145 4.315 4.170 -0.000 0.000 0.286 689 I C 0.511 176.315 176.117 -0.522 0.000 1.025 689 I CA -0.334 60.798 61.300 -0.279 0.000 1.197 689 I CB 1.239 39.178 38.000 -0.103 0.000 1.358 689 I HN 0.692 nan 8.210 nan 0.000 0.467 690 S N 3.850 119.148 115.700 -0.670 0.000 2.618 690 S HA 0.210 4.680 4.470 -0.000 0.000 0.242 690 S C 0.245 174.490 174.600 -0.591 0.000 0.972 690 S CA -0.409 57.425 58.200 -0.610 0.000 1.004 690 S CB -0.441 62.463 63.200 -0.494 0.000 0.778 690 S HN 0.745 nan 8.310 nan 0.000 0.459 691 N N 0.627 118.910 118.700 -0.695 0.000 4.389 691 N HA 0.163 4.902 4.740 -0.000 0.000 0.182 691 N C -3.076 172.180 175.510 -0.423 0.000 1.101 691 N CA -0.869 51.785 53.050 -0.661 0.000 1.036 691 N CB 1.056 38.884 38.487 -1.098 0.000 1.596 691 N HN -0.221 nan 8.380 nan 0.000 0.880 692 P HA -0.155 nan 4.420 nan 0.000 0.219 692 P C 0.491 177.883 177.300 0.153 0.000 1.151 692 P CA 1.363 64.510 63.100 0.079 0.000 0.850 692 P CB 0.215 32.007 31.700 0.153 0.000 0.784 693 N N -2.801 115.950 118.700 0.085 0.000 2.383 693 N HA -0.016 4.724 4.740 -0.000 0.000 0.192 693 N C -0.099 175.540 175.510 0.215 0.000 1.141 693 N CA 0.350 53.493 53.050 0.155 0.000 0.851 693 N CB -0.083 38.495 38.487 0.152 0.000 0.976 693 N HN 0.202 nan 8.380 nan 0.000 0.465 694 Y N 1.800 122.079 120.300 -0.036 0.000 2.335 694 Y HA 0.226 4.776 4.550 -0.000 0.000 0.331 694 Y C 0.944 176.786 175.900 -0.096 0.000 1.094 694 Y CA -0.913 57.148 58.100 -0.066 0.000 1.253 694 Y CB 0.453 38.864 38.460 -0.082 0.000 1.203 694 Y HN -0.249 nan 8.280 nan 0.000 0.508 695 K N 1.644 122.064 120.400 0.033 0.000 2.098 695 K HA 0.527 4.847 4.320 -0.000 0.000 0.257 695 K C -0.745 175.812 176.600 -0.072 0.000 0.999 695 K CA -0.691 55.557 56.287 -0.065 0.000 0.924 695 K CB 1.104 33.551 32.500 -0.089 0.000 1.028 695 K HN 0.288 nan 8.250 nan 0.000 0.466 696 V N 2.858 122.700 119.914 -0.120 0.000 2.271 696 V HA 0.094 4.214 4.120 -0.000 0.000 0.259 696 V C -0.559 175.480 176.094 -0.092 0.000 1.030 696 V CA -0.787 61.453 62.300 -0.101 0.000 0.957 696 V CB -0.329 31.456 31.823 -0.063 0.000 1.186 696 V HN 0.745 nan 8.190 nan 0.000 0.471 697 N N 1.298 119.977 118.700 -0.036 0.000 2.454 697 N HA 0.319 5.059 4.740 -0.000 0.000 0.254 697 N C -0.686 174.975 175.510 0.251 0.000 1.228 697 N CA -0.021 53.087 53.050 0.097 0.000 0.900 697 N CB 1.304 39.982 38.487 0.318 0.000 1.089 697 N HN 0.290 nan 8.380 nan 0.000 0.449 698 V N 2.921 123.051 119.914 0.361 0.000 2.488 698 V HA 0.236 4.356 4.120 -0.000 0.000 0.293 698 V C -1.078 175.287 176.094 0.451 0.000 1.027 698 V CA -0.704 61.872 62.300 0.459 0.000 0.862 698 V CB 0.327 32.464 31.823 0.524 0.000 1.008 698 V HN 0.514 nan 8.190 nan 0.000 0.428 699 Y N 2.339 122.718 120.300 0.133 0.000 2.432 699 Y HA 0.830 5.380 4.550 -0.000 0.000 0.322 699 Y C 0.564 176.484 175.900 0.033 0.000 1.246 699 Y CA -1.196 56.937 58.100 0.055 0.000 1.268 699 Y CB 1.625 40.089 38.460 0.006 0.000 1.276 699 Y HN 0.676 nan 8.280 nan 0.000 0.499 700 A N 0.872 123.683 122.820 -0.015 0.000 2.386 700 A HA 0.794 5.113 4.320 -0.000 0.000 0.311 700 A C -1.661 175.786 177.584 -0.227 0.000 1.068 700 A CA -0.708 51.105 52.037 -0.373 0.000 0.743 700 A CB 1.119 19.795 19.000 -0.539 0.000 1.258 700 A HN 0.471 nan 8.150 nan 0.000 0.429 701 V N 2.380 122.135 119.914 -0.265 0.000 2.378 701 V HA 0.445 4.565 4.120 -0.000 0.000 0.288 701 V C 0.690 176.704 176.094 -0.132 0.000 1.016 701 V CA -0.179 62.040 62.300 -0.136 0.000 0.840 701 V CB 1.494 33.270 31.823 -0.078 0.000 0.994 701 V HN 1.112 nan 8.190 nan 0.000 0.431 702 T N 1.677 116.169 114.554 -0.102 0.000 2.930 702 T HA 0.155 4.505 4.350 -0.000 0.000 0.306 702 T C 1.005 175.666 174.700 -0.066 0.000 1.045 702 T CA -0.259 61.788 62.100 -0.089 0.000 1.134 702 T CB 0.660 69.469 68.868 -0.099 0.000 0.961 702 T HN 0.642 nan 8.240 nan 0.000 0.545 703 K N 1.082 121.448 120.400 -0.056 0.000 2.281 703 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 703 K C 2.115 178.700 176.600 -0.025 0.000 1.046 703 K CA 1.656 57.922 56.287 -0.035 0.000 0.938 703 K CB -0.084 32.398 32.500 -0.030 0.000 0.737 703 K HN 0.922 nan 8.250 nan 0.000 0.458 704 E N 0.095 120.275 120.200 -0.033 0.000 2.512 704 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 704 E C 0.526 177.119 176.600 -0.012 0.000 1.083 704 E CA 0.734 57.123 56.400 -0.018 0.000 0.873 704 E CB -0.062 29.627 29.700 -0.019 0.000 0.897 704 E HN 0.398 nan 8.360 nan 0.000 0.514 705 N N -0.258 118.431 118.700 -0.017 0.000 2.297 705 N HA 0.028 4.768 4.740 -0.000 0.000 0.208 705 N C -0.420 175.089 175.510 -0.002 0.000 1.176 705 N CA -0.109 52.935 53.050 -0.011 0.000 0.882 705 N CB 0.837 39.314 38.487 -0.018 0.000 1.134 705 N HN -0.074 nan 8.380 nan 0.000 0.489 706 T N 2.735 117.289 114.554 -0.001 0.000 2.946 706 T HA 0.082 4.432 4.350 -0.000 0.000 0.312 706 T C 0.363 175.083 174.700 0.034 0.000 1.066 706 T CA 0.351 62.462 62.100 0.017 0.000 1.138 706 T CB 0.224 69.100 68.868 0.014 0.000 1.014 706 T HN 0.160 nan 8.240 nan 0.000 0.544 707 I N 1.869 122.480 120.570 0.068 0.000 2.339 707 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 707 I C 1.256 177.466 176.117 0.156 0.000 0.994 707 I CA -1.008 60.333 61.300 0.069 0.000 1.191 707 I CB 0.982 38.998 38.000 0.026 0.000 1.343 707 I HN 0.699 nan 8.210 nan 0.000 0.458 708 I N 2.504 123.133 120.570 0.098 0.000 2.676 708 I HA 0.084 4.254 4.170 -0.000 0.000 0.259 708 I C 0.094 176.336 176.117 0.209 0.000 1.194 708 I CA 0.589 61.972 61.300 0.139 0.000 1.473 708 I CB -0.632 37.409 38.000 0.068 0.000 1.096 708 I HN 0.852 nan 8.210 nan 0.000 0.443 709 N N -1.203 117.496 118.700 -0.001 0.000 3.020 709 N HA 0.502 5.242 4.740 -0.000 0.000 0.248 709 N C -2.786 172.348 175.510 -0.627 0.000 1.480 709 N CA -1.565 51.314 53.050 -0.284 0.000 0.874 709 N CB 0.291 38.717 38.487 -0.100 0.000 1.433 709 N HN -0.296 nan 8.380 nan 0.000 0.530 710 P HA 0.108 nan 4.420 nan 0.000 0.317 710 P C -0.157 176.988 177.300 -0.259 0.000 1.427 710 P CA 0.532 63.334 63.100 -0.497 0.000 0.820 710 P CB 0.056 31.559 31.700 -0.328 0.000 1.894 711 S N -3.053 112.546 115.700 -0.169 0.000 3.576 711 S HA 0.278 4.748 4.470 -0.000 0.000 0.321 711 S C -0.252 174.302 174.600 -0.075 0.000 1.174 711 S CA -0.731 57.405 58.200 -0.108 0.000 1.102 711 S CB 0.332 63.477 63.200 -0.092 0.000 1.467 711 S HN 0.222 nan 8.310 nan 0.000 0.701 712 E N 1.098 121.264 120.200 -0.057 0.000 2.411 712 E HA 0.293 4.643 4.350 -0.000 0.000 0.204 712 E C -0.212 176.366 176.600 -0.037 0.000 1.059 712 E CA 0.017 56.392 56.400 -0.042 0.000 1.112 712 E CB -0.307 29.373 29.700 -0.033 0.000 1.168 712 E HN 0.622 nan 8.360 nan 0.000 0.445 713 N N -0.342 118.332 118.700 -0.044 0.000 2.036 713 N HA 0.015 4.755 4.740 -0.000 0.000 0.228 713 N C 0.703 176.189 175.510 -0.039 0.000 1.368 713 N CA 0.435 53.463 53.050 -0.037 0.000 0.846 713 N CB 0.846 39.311 38.487 -0.036 0.000 1.145 713 N HN 0.193 nan 8.380 nan 0.000 0.502 714 G N 2.048 110.818 108.800 -0.050 0.000 2.305 714 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 714 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 714 G C -0.471 174.399 174.900 -0.049 0.000 1.036 714 G CA 0.876 45.946 45.100 -0.049 0.000 0.887 714 G HN 0.532 nan 8.290 nan 0.000 0.505 715 D N -0.600 119.760 120.400 -0.066 0.000 2.175 715 D HA 0.634 5.274 4.640 -0.000 0.000 0.248 715 D C 1.413 177.666 176.300 -0.078 0.000 1.047 715 D CA 0.319 54.285 54.000 -0.056 0.000 0.883 715 D CB 0.941 41.710 40.800 -0.051 0.000 1.180 715 D HN 0.229 nan 8.370 nan 0.000 0.438 716 T N -1.337 113.210 114.554 -0.013 0.000 3.275 716 T HA 0.210 4.560 4.350 -0.000 0.000 0.298 716 T C 0.461 175.221 174.700 0.100 0.000 0.988 716 T CA -0.464 61.681 62.100 0.075 0.000 0.936 716 T CB -0.477 68.519 68.868 0.213 0.000 1.159 716 T HN 0.272 nan 8.240 nan 0.000 0.519 717 S N 1.652 117.370 115.700 0.029 0.000 2.600 717 S HA 0.307 4.777 4.470 -0.000 0.000 0.265 717 S C 1.236 175.841 174.600 0.008 0.000 1.325 717 S CA 0.058 58.264 58.200 0.010 0.000 1.002 717 S CB 0.849 64.041 63.200 -0.013 0.000 0.921 717 S HN 0.462 nan 8.310 nan 0.000 0.554 718 T N -1.305 113.239 114.554 -0.018 0.000 3.380 718 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 718 T C 0.124 174.796 174.700 -0.047 0.000 1.082 718 T CA -0.525 61.556 62.100 -0.031 0.000 0.968 718 T CB -0.894 67.936 68.868 -0.064 0.000 1.027 718 T HN 0.470 nan 8.240 nan 0.000 0.575 719 N N 1.031 119.708 118.700 -0.037 0.000 2.498 719 N HA 0.513 5.253 4.740 -0.000 0.000 0.287 719 N C 1.227 176.722 175.510 -0.026 0.000 1.097 719 N CA 0.949 53.976 53.050 -0.038 0.000 0.973 719 N CB 1.490 39.956 38.487 -0.036 0.000 1.153 719 N HN 0.468 nan 8.380 nan 0.000 0.472 720 G N 2.152 110.940 108.800 -0.021 0.000 4.391 720 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.210 720 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.210 720 G C 0.171 175.066 174.900 -0.008 0.000 1.547 720 G CA -0.410 44.681 45.100 -0.015 0.000 1.103 720 G HN 0.574 nan 8.290 nan 0.000 0.637 721 I N 2.983 123.549 120.570 -0.007 0.000 3.311 721 I HA -0.059 4.111 4.170 -0.000 0.000 0.304 721 I C 1.139 177.259 176.117 0.005 0.000 1.245 721 I CA 0.812 62.111 61.300 -0.000 0.000 1.369 721 I CB 0.230 38.232 38.000 0.003 0.000 1.433 721 I HN 0.331 nan 8.210 nan 0.000 0.525 722 K N 8.883 129.286 120.400 0.006 0.000 2.250 722 K HA 0.028 4.347 4.320 -0.000 0.000 0.277 722 K C 0.269 176.883 176.600 0.023 0.000 1.091 722 K CA -0.246 56.050 56.287 0.014 0.000 1.046 722 K CB 0.208 32.711 32.500 0.005 0.000 0.982 722 K HN 0.467 nan 8.250 nan 0.000 0.429 723 K N 3.363 123.805 120.400 0.069 0.000 2.098 723 K HA 0.388 4.708 4.320 -0.000 0.000 0.244 723 K C -0.175 176.484 176.600 0.098 0.000 1.014 723 K CA -0.679 55.683 56.287 0.124 0.000 0.917 723 K CB 0.974 33.638 32.500 0.274 0.000 1.072 723 K HN 0.308 nan 8.250 nan 0.000 0.477 724 I N 1.766 122.354 120.570 0.030 0.000 2.500 724 I HA 0.112 4.282 4.170 -0.000 0.000 0.286 724 I C -0.776 175.169 176.117 -0.287 0.000 1.063 724 I CA -1.299 59.933 61.300 -0.114 0.000 1.062 724 I CB 1.768 39.699 38.000 -0.115 0.000 1.223 724 I HN 0.502 nan 8.210 nan 0.000 0.435 725 L N 7.848 128.762 121.223 -0.515 0.000 2.483 725 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 725 L C 0.352 177.038 176.870 -0.307 0.000 1.213 725 L CA 0.846 55.277 54.840 -0.681 0.000 0.843 725 L CB 0.666 42.339 42.059 -0.642 0.000 1.107 725 L HN 0.697 nan 8.230 nan 0.000 0.487 726 I N 1.466 121.922 120.570 -0.189 0.000 4.864 726 I HA 0.508 4.678 4.170 -0.000 0.000 0.337 726 I C -0.425 175.771 176.117 0.133 0.000 1.283 726 I CA -0.123 61.135 61.300 -0.071 0.000 1.350 726 I CB 0.213 38.057 38.000 -0.259 0.000 1.412 726 I HN 0.397 nan 8.210 nan 0.000 0.487 727 F N 1.021 120.945 119.950 -0.043 0.000 2.635 727 F HA 0.736 5.263 4.527 -0.000 0.000 0.314 727 F C -1.171 174.630 175.800 0.001 0.000 1.119 727 F CA -0.713 57.294 58.000 0.012 0.000 1.000 727 F CB 1.772 40.814 39.000 0.070 0.000 1.278 727 F HN -0.116 nan 8.300 nan 0.000 0.446 728 S N 5.652 120.784 115.700 -0.947 0.000 2.548 728 S HA 0.395 4.865 4.470 -0.000 0.000 0.168 728 S C -1.886 172.287 174.600 -0.710 0.000 1.068 728 S CA -0.707 57.032 58.200 -0.769 0.000 1.129 728 S CB -0.033 62.965 63.200 -0.337 0.000 1.435 728 S HN 0.547 nan 8.310 nan 0.000 0.410 729 K N 2.534 122.374 120.400 -0.933 0.000 2.164 729 K HA 0.504 4.824 4.320 -0.000 0.000 0.258 729 K C 0.322 176.731 176.600 -0.318 0.000 0.951 729 K CA -0.749 55.266 56.287 -0.453 0.000 0.844 729 K CB 1.474 33.840 32.500 -0.224 0.000 1.099 729 K HN 0.491 nan 8.250 nan 0.000 0.435 730 K N -0.100 120.104 120.400 -0.328 0.000 2.170 730 K HA -0.007 4.313 4.320 -0.000 0.000 0.241 730 K C 1.670 178.096 176.600 -0.290 0.000 1.071 730 K CA 1.026 57.110 56.287 -0.337 0.000 0.822 730 K CB -0.114 32.047 32.500 -0.565 0.000 1.097 730 K HN 0.758 nan 8.250 nan 0.000 0.522 731 G N -0.283 108.393 108.800 -0.207 0.000 2.404 731 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 731 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 731 G C 1.313 176.182 174.900 -0.053 0.000 1.174 731 G CA 1.325 46.375 45.100 -0.084 0.000 0.780 731 G HN 0.749 nan 8.290 nan 0.000 0.537 732 Y N 0.204 120.505 120.300 0.002 0.000 2.516 732 Y HA 0.331 4.881 4.550 -0.000 0.000 0.291 732 Y C 2.080 177.999 175.900 0.031 0.000 1.131 732 Y CA 0.760 58.865 58.100 0.009 0.000 1.281 732 Y CB -0.226 38.231 38.460 -0.004 0.000 1.013 732 Y HN 0.289 nan 8.280 nan 0.000 0.554 733 E N 0.702 120.700 120.200 -0.337 0.000 2.435 733 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 733 E C 1.609 178.220 176.600 0.019 0.000 1.029 733 E CA 0.495 56.816 56.400 -0.133 0.000 0.865 733 E CB 0.082 29.619 29.700 -0.271 0.000 0.833 733 E HN 0.575 nan 8.360 nan 0.000 0.510 734 I N 0.510 121.101 120.570 0.034 0.000 2.404 734 I HA 0.026 4.195 4.170 -0.000 0.000 0.231 734 I C 1.433 177.620 176.117 0.116 0.000 1.064 734 I CA 0.741 62.117 61.300 0.126 0.000 1.383 734 I CB -0.788 37.300 38.000 0.147 0.000 1.171 734 I HN 0.163 nan 8.210 nan 0.000 0.422 735 G N 0.000 108.862 108.800 0.104 0.000 5.446 735 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 735 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 735 G CA 0.000 45.157 45.100 0.095 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925