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 3ino_1_A DATA FIRST_RESID 593 DATA SEQUENCE GSRFHYDRNN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 593 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 593 G C 0.000 174.923 174.900 0.038 0.000 0.946 593 G CA 0.000 45.117 45.100 0.029 0.000 0.502 594 S N -0.960 114.782 115.700 0.070 0.000 2.454 594 S HA 0.441 4.913 4.470 0.003 0.000 0.306 594 S C 1.291 175.926 174.600 0.059 0.000 1.100 594 S CA -0.074 58.189 58.200 0.105 0.000 1.087 594 S CB 1.792 65.111 63.200 0.198 0.000 1.019 594 S HN 0.842 nan 8.310 nan 0.000 0.480 595 R N 2.789 123.251 120.500 -0.063 0.000 2.091 595 R HA -0.001 4.341 4.340 0.003 0.000 0.238 595 R C -0.412 175.673 176.300 -0.359 0.000 1.136 595 R CA 1.427 57.344 56.100 -0.306 0.000 0.959 595 R CB -0.081 29.857 30.300 -0.604 0.000 0.856 595 R HN 0.619 nan 8.270 nan 0.000 0.437 596 F N -0.909 119.063 119.950 0.038 0.000 2.497 596 F HA 0.358 4.888 4.527 0.006 0.000 0.331 596 F C 0.137 175.905 175.800 -0.054 0.000 1.060 596 F CA -0.895 57.008 58.000 -0.161 0.000 0.989 596 F CB 1.165 39.925 39.000 -0.400 0.000 1.245 596 F HN -0.035 nan 8.300 nan 0.000 0.486 597 H N -0.201 118.858 119.070 -0.017 0.000 2.473 597 H HA 0.410 4.968 4.556 0.003 0.000 0.327 597 H C -1.426 173.750 175.328 -0.253 0.000 1.105 597 H CA -0.726 55.302 56.048 -0.033 0.000 1.280 597 H CB 1.141 30.906 29.762 0.005 0.000 1.450 597 H HN 0.463 nan 8.280 nan 0.000 0.492 598 Y N 1.421 121.833 120.300 0.187 0.000 2.429 598 Y HA 0.093 4.645 4.550 0.003 0.000 0.342 598 Y C 0.301 176.241 175.900 0.068 0.000 1.004 598 Y CA -0.964 57.199 58.100 0.104 0.000 1.075 598 Y CB 1.292 39.805 38.460 0.089 0.000 1.214 598 Y HN 0.746 nan 8.280 nan 0.000 0.455 599 D N 0.744 121.241 120.400 0.161 0.000 2.469 599 D HA 0.124 4.766 4.640 0.003 0.000 0.278 599 D C 1.021 177.379 176.300 0.097 0.000 1.231 599 D CA -0.608 53.451 54.000 0.097 0.000 1.075 599 D CB 0.379 41.212 40.800 0.055 0.000 1.121 599 D HN 0.634 nan 8.370 nan 0.000 0.571 600 R N -1.081 119.456 120.500 0.061 0.000 2.280 600 R HA 0.049 4.390 4.340 0.003 0.000 0.207 600 R C 0.230 176.557 176.300 0.046 0.000 1.043 600 R CA 0.553 56.681 56.100 0.047 0.000 1.006 600 R CB -0.532 29.786 30.300 0.031 0.000 0.885 600 R HN 0.186 nan 8.270 nan 0.000 0.467 601 N N 1.248 119.980 118.700 0.053 0.000 2.268 601 N HA -0.037 4.705 4.740 0.003 0.000 0.204 601 N C -0.415 175.135 175.510 0.066 0.000 1.124 601 N CA 0.093 53.172 53.050 0.047 0.000 0.838 601 N CB 0.234 38.744 38.487 0.037 0.000 0.994 601 N HN 0.234 nan 8.380 nan 0.000 0.489 602 N N 0.622 119.382 118.700 0.100 0.000 2.725 602 N HA -0.167 4.574 4.740 0.003 0.000 0.249 602 N C -1.229 174.427 175.510 0.243 0.000 1.103 602 N CA 0.391 53.522 53.050 0.133 0.000 0.707 602 N CB -1.078 37.416 38.487 0.012 0.000 1.043 602 N HN 0.142 nan 8.380 nan 0.000 0.553 603 I N 0.572 121.273 120.570 0.218 0.000 2.359 603 I HA 0.466 4.638 4.170 0.003 0.000 0.294 603 I C 1.126 177.287 176.117 0.074 0.000 0.987 603 I CA -1.275 60.117 61.300 0.154 0.000 1.225 603 I CB 0.721 38.751 38.000 0.050 0.000 1.366 603 I HN 0.250 nan 8.210 nan 0.000 0.466 604 A N 5.838 128.591 122.820 -0.112 0.000 2.524 604 A HA 0.379 4.701 4.320 0.003 0.000 0.250 604 A C 0.785 178.169 177.584 -0.334 0.000 1.078 604 A CA 0.073 51.794 52.037 -0.527 0.000 0.761 604 A CB 0.149 18.661 19.000 -0.814 0.000 1.012 604 A HN 0.822 nan 8.150 nan 0.000 0.500 605 V N 0.074 119.830 119.914 -0.264 0.000 3.392 605 V HA 0.659 4.781 4.120 0.003 0.000 0.294 605 V C 0.486 176.507 176.094 -0.121 0.000 1.561 605 V CA 0.494 62.705 62.300 -0.149 0.000 1.056 605 V CB -0.433 31.355 31.823 -0.060 0.000 0.882 605 V HN 1.683 nan 8.190 nan 0.000 0.440 606 G N -0.796 107.905 108.800 -0.165 0.000 2.430 606 G HA2 0.896 4.858 3.960 0.003 0.000 0.300 606 G HA3 0.896 4.858 3.960 0.003 0.000 0.300 606 G C -1.381 173.315 174.900 -0.340 0.000 1.330 606 G CA 0.183 45.177 45.100 -0.177 0.000 0.813 606 G HN 1.405 nan 8.290 nan 0.000 0.487 607 A N -0.480 121.992 122.820 -0.580 0.000 2.586 607 A HA 0.658 4.979 4.320 0.003 0.000 0.291 607 A C -1.485 175.812 177.584 -0.478 0.000 1.062 607 A CA -0.661 50.984 52.037 -0.652 0.000 0.666 607 A CB 0.944 19.895 19.000 -0.082 0.000 1.281 607 A HN 0.628 nan 8.150 nan 0.000 0.421 608 D N 1.013 121.299 120.400 -0.189 0.000 2.419 608 D HA 0.123 4.764 4.640 0.003 0.000 0.236 608 D C 1.272 177.578 176.300 0.010 0.000 1.165 608 D CA 0.255 54.278 54.000 0.039 0.000 0.882 608 D CB 0.667 41.524 40.800 0.094 0.000 1.201 608 D HN 0.567 nan 8.370 nan 0.000 0.443 609 E N 0.438 120.662 120.200 0.039 0.000 2.130 609 E HA -0.203 4.149 4.350 0.003 0.000 0.196 609 E C 1.917 178.537 176.600 0.033 0.000 0.998 609 E CA 1.457 57.878 56.400 0.035 0.000 0.806 609 E CB -0.035 29.689 29.700 0.041 0.000 0.738 609 E HN 0.493 nan 8.360 nan 0.000 0.459 610 S N 0.720 116.438 115.700 0.030 0.000 2.370 610 S HA -0.140 4.332 4.470 0.003 0.000 0.226 610 S C 2.259 176.876 174.600 0.028 0.000 1.033 610 S CA 1.210 59.426 58.200 0.026 0.000 1.011 610 S CB -0.657 62.555 63.200 0.020 0.000 0.852 610 S HN 0.051 nan 8.310 nan 0.000 0.457 611 V N 1.852 121.775 119.914 0.015 0.000 2.295 611 V HA -0.130 3.991 4.120 0.003 0.000 0.246 611 V C 2.692 178.826 176.094 0.066 0.000 1.049 611 V CA 1.667 63.973 62.300 0.010 0.000 1.024 611 V CB -0.850 30.947 31.823 -0.043 0.000 0.648 611 V HN 0.464 nan 8.190 nan 0.000 0.447 612 V N -0.211 119.753 119.914 0.084 0.000 2.343 612 V HA -0.278 3.843 4.120 0.003 0.000 0.247 612 V C 2.405 178.635 176.094 0.228 0.000 1.051 612 V CA 2.092 64.488 62.300 0.161 0.000 1.036 612 V CB -0.763 31.120 31.823 0.099 0.000 0.654 612 V HN 0.526 nan 8.190 nan 0.000 0.451 613 K N 0.047 120.521 120.400 0.124 0.000 2.026 613 K HA -0.228 4.093 4.320 0.003 0.000 0.208 613 K C 2.234 178.922 176.600 0.147 0.000 1.048 613 K CA 1.694 58.050 56.287 0.115 0.000 0.929 613 K CB -0.234 32.298 32.500 0.054 0.000 0.713 613 K HN 0.412 nan 8.250 nan 0.000 0.439 614 E N 1.264 121.525 120.200 0.101 0.000 2.118 614 E HA -0.187 4.164 4.350 0.003 0.000 0.195 614 E C 1.644 178.298 176.600 0.091 0.000 0.992 614 E CA 1.610 58.057 56.400 0.078 0.000 0.804 614 E CB -0.179 29.547 29.700 0.044 0.000 0.741 614 E HN 0.306 nan 8.360 nan 0.000 0.458 615 A N -0.700 122.190 122.820 0.116 0.000 2.121 615 A HA -0.107 4.215 4.320 0.003 0.000 0.218 615 A C 1.040 178.596 177.584 -0.046 0.000 1.154 615 A CA 1.427 53.490 52.037 0.045 0.000 0.679 615 A CB -0.604 18.422 19.000 0.044 0.000 0.795 615 A HN 0.389 nan 8.150 nan 0.000 0.458 616 H N -1.909 117.205 119.070 0.073 0.000 2.542 616 H HA 0.236 4.791 4.556 -0.001 0.000 0.283 616 H C 1.631 177.002 175.328 0.071 0.000 1.059 616 H CA 0.217 56.312 56.048 0.078 0.000 1.162 616 H CB 0.137 29.964 29.762 0.109 0.000 1.539 616 H HN 0.483 nan 8.280 nan 0.000 0.543 617 R N 1.030 121.615 120.500 0.142 0.000 2.115 617 R HA -0.036 4.305 4.340 0.003 0.000 0.226 617 R C 0.251 176.605 176.300 0.090 0.000 1.100 617 R CA 0.714 56.879 56.100 0.107 0.000 0.980 617 R CB 0.324 30.665 30.300 0.068 0.000 0.875 617 R HN 0.304 nan 8.270 nan 0.000 0.445 618 E N 1.022 121.264 120.200 0.070 0.000 2.055 618 E HA 0.184 4.536 4.350 0.003 0.000 0.274 618 E C -1.489 175.145 176.600 0.057 0.000 0.949 618 E CA -0.472 55.960 56.400 0.054 0.000 0.775 618 E CB 1.332 31.050 29.700 0.031 0.000 1.097 618 E HN -0.030 nan 8.360 nan 0.000 0.404 619 V N 6.752 126.712 119.914 0.077 0.000 2.435 619 V HA 0.197 4.319 4.120 0.003 0.000 0.290 619 V C 1.129 177.251 176.094 0.047 0.000 1.030 619 V CA -0.340 62.001 62.300 0.069 0.000 0.881 619 V CB 1.435 33.339 31.823 0.136 0.000 0.983 619 V HN 0.798 nan 8.190 nan 0.000 0.445 620 I N 2.650 123.233 120.570 0.021 0.000 2.480 620 I HA 0.078 4.250 4.170 0.003 0.000 0.251 620 I C 0.777 176.905 176.117 0.019 0.000 1.124 620 I CA 1.000 62.310 61.300 0.017 0.000 1.444 620 I CB 0.148 38.151 38.000 0.006 0.000 1.098 620 I HN 0.657 nan 8.210 nan 0.000 0.428 621 N N -0.100 118.606 118.700 0.011 0.000 2.425 621 N HA 0.244 4.985 4.740 0.003 0.000 0.289 621 N C -1.560 173.940 175.510 -0.017 0.000 1.074 621 N CA -0.250 52.806 53.050 0.011 0.000 0.905 621 N CB 1.833 40.323 38.487 0.006 0.000 1.586 621 N HN -0.215 nan 8.380 nan 0.000 0.490 622 S N 1.072 116.783 115.700 0.017 0.000 2.456 622 S HA 0.744 5.216 4.470 0.003 0.000 0.316 622 S C -0.549 174.070 174.600 0.032 0.000 1.089 622 S CA -0.650 57.548 58.200 -0.003 0.000 1.101 622 S CB 0.768 64.087 63.200 0.200 0.000 0.995 622 S HN 0.699 nan 8.310 nan 0.000 0.468 623 S N 0.743 116.436 115.700 -0.011 0.000 2.720 623 S HA 0.502 4.974 4.470 0.003 0.000 0.287 623 S C 0.948 175.616 174.600 0.114 0.000 1.168 623 S CA -0.249 57.982 58.200 0.053 0.000 0.832 623 S CB 0.709 63.934 63.200 0.041 0.000 1.166 623 S HN 0.586 nan 8.310 nan 0.000 0.493 624 T N -1.151 113.494 114.554 0.151 0.000 3.113 624 T HA 0.081 4.433 4.350 0.003 0.000 0.263 624 T C 0.911 175.775 174.700 0.273 0.000 1.143 624 T CA 0.985 63.227 62.100 0.237 0.000 1.090 624 T CB -0.555 68.411 68.868 0.163 0.000 0.922 624 T HN 0.709 nan 8.240 nan 0.000 0.521 625 E N 0.924 121.203 120.200 0.131 0.000 2.400 625 E HA 0.420 4.772 4.350 0.003 0.000 0.195 625 E C 1.312 177.813 176.600 -0.165 0.000 1.012 625 E CA 0.304 56.771 56.400 0.111 0.000 0.875 625 E CB 0.303 30.090 29.700 0.146 0.000 0.859 625 E HN 0.679 nan 8.360 nan 0.000 0.498 626 G N 0.855 109.255 108.800 -0.667 0.000 2.339 626 G HA2 0.156 4.117 3.960 0.003 0.000 0.275 626 G HA3 0.156 4.117 3.960 0.003 0.000 0.275 626 G C -1.771 172.417 174.900 -1.187 0.000 1.323 626 G CA -1.034 42.896 45.100 -1.951 0.000 0.927 626 G HN 0.014 nan 8.290 nan 0.000 0.486 627 L N -0.032 120.478 121.223 -1.187 0.000 2.365 627 L HA 0.770 5.112 4.340 0.003 0.000 0.273 627 L C -0.804 175.856 176.870 -0.350 0.000 1.000 627 L CA -0.898 53.554 54.840 -0.647 0.000 0.819 627 L CB 1.908 43.556 42.059 -0.685 0.000 1.284 627 L HN 0.531 nan 8.230 nan 0.000 0.418 628 L N 5.572 126.737 121.223 -0.097 0.000 2.313 628 L HA 0.780 5.122 4.340 0.003 0.000 0.283 628 L C -0.706 176.147 176.870 -0.029 0.000 1.013 628 L CA -0.186 54.670 54.840 0.027 0.000 0.816 628 L CB 1.440 43.543 42.059 0.074 0.000 1.236 628 L HN 0.583 nan 8.230 nan 0.000 0.419 629 L N 1.650 122.855 121.223 -0.029 0.000 2.838 629 L HA 0.658 4.999 4.340 0.003 0.000 0.266 629 L C -1.520 175.332 176.870 -0.029 0.000 1.040 629 L CA -1.024 53.799 54.840 -0.028 0.000 0.906 629 L CB 2.000 44.037 42.059 -0.036 0.000 1.501 629 L HN 0.350 nan 8.230 nan 0.000 0.407 630 N N 1.540 120.223 118.700 -0.029 0.000 2.426 630 N HA 0.674 5.416 4.740 0.003 0.000 0.275 630 N C -1.213 174.260 175.510 -0.062 0.000 1.019 630 N CA -0.077 52.954 53.050 -0.031 0.000 0.941 630 N CB 1.900 40.376 38.487 -0.018 0.000 1.123 630 N HN 0.536 nan 8.380 nan 0.000 0.486 631 I N 0.803 121.333 120.570 -0.067 0.000 2.465 631 I HA 0.110 4.282 4.170 0.003 0.000 0.291 631 I C 0.122 176.211 176.117 -0.046 0.000 1.014 631 I CA -1.039 60.197 61.300 -0.106 0.000 1.093 631 I CB 1.886 39.789 38.000 -0.162 0.000 1.267 631 I HN 0.306 nan 8.210 nan 0.000 0.431 632 D N 5.692 126.073 120.400 -0.031 0.000 2.533 632 D HA -0.076 4.566 4.640 0.003 0.000 0.236 632 D C 1.303 177.613 176.300 0.016 0.000 1.137 632 D CA 0.279 54.284 54.000 0.009 0.000 0.867 632 D CB 1.087 41.907 40.800 0.034 0.000 1.170 632 D HN 0.645 nan 8.370 nan 0.000 0.474 633 K N 2.638 123.048 120.400 0.018 0.000 2.160 633 K HA -0.220 4.102 4.320 0.003 0.000 0.206 633 K C 0.619 177.219 176.600 0.001 0.000 1.047 633 K CA 1.357 57.650 56.287 0.010 0.000 0.930 633 K CB 0.014 32.520 32.500 0.010 0.000 0.720 633 K HN 0.276 nan 8.250 nan 0.000 0.450 634 D N 0.736 121.154 120.400 0.029 0.000 2.277 634 D HA 0.019 4.660 4.640 0.003 0.000 0.208 634 D C 1.876 178.137 176.300 -0.065 0.000 0.962 634 D CA 0.486 54.483 54.000 -0.005 0.000 0.865 634 D CB 0.135 41.011 40.800 0.126 0.000 0.939 634 D HN 0.197 nan 8.370 nan 0.000 0.510 635 I N 0.646 121.247 120.570 0.052 0.000 2.333 635 I HA -0.088 4.084 4.170 0.003 0.000 0.246 635 I C 2.185 178.302 176.117 0.000 0.000 1.106 635 I CA 0.711 62.048 61.300 0.063 0.000 1.411 635 I CB -0.513 37.547 38.000 0.100 0.000 1.082 635 I HN -0.001 nan 8.210 nan 0.000 0.420 636 R N 0.981 121.483 120.500 0.003 0.000 2.117 636 R HA -0.184 4.158 4.340 0.003 0.000 0.243 636 R C 2.094 178.376 176.300 -0.030 0.000 1.143 636 R CA 1.161 57.268 56.100 0.012 0.000 0.968 636 R CB -0.303 30.011 30.300 0.023 0.000 0.863 636 R HN 0.379 nan 8.270 nan 0.000 0.444 637 K N 0.866 121.222 120.400 -0.072 0.000 2.283 637 K HA -0.063 4.259 4.320 0.003 0.000 0.202 637 K C 1.883 178.395 176.600 -0.147 0.000 1.048 637 K CA 0.936 57.160 56.287 -0.105 0.000 0.948 637 K CB 0.026 32.447 32.500 -0.132 0.000 0.742 637 K HN 0.358 nan 8.250 nan 0.000 0.458 638 I N -1.780 118.682 120.570 -0.180 0.000 3.875 638 I HA 0.156 4.327 4.170 0.003 0.000 0.329 638 I C -0.186 175.858 176.117 -0.122 0.000 1.295 638 I CA -0.176 61.009 61.300 -0.192 0.000 1.129 638 I CB 0.165 38.004 38.000 -0.269 0.000 1.008 638 I HN -0.169 nan 8.210 nan 0.000 0.413 639 L N 0.476 121.639 121.223 -0.101 0.000 2.317 639 L HA 0.415 4.757 4.340 0.003 0.000 0.281 639 L C 1.011 177.812 176.870 -0.116 0.000 1.024 639 L CA -0.399 54.365 54.840 -0.125 0.000 0.810 639 L CB 1.874 43.833 42.059 -0.166 0.000 1.240 639 L HN -0.049 nan 8.230 nan 0.000 0.427 640 S N 1.000 116.626 115.700 -0.124 0.000 2.496 640 S HA 0.317 4.789 4.470 0.003 0.000 0.224 640 S C 0.599 175.143 174.600 -0.094 0.000 0.996 640 S CA 0.684 58.834 58.200 -0.083 0.000 0.927 640 S CB 0.277 63.444 63.200 -0.055 0.000 0.774 640 S HN 0.991 nan 8.310 nan 0.000 0.524 641 G N -0.434 108.234 108.800 -0.219 0.000 2.302 641 G HA2 0.250 4.212 3.960 0.003 0.000 0.264 641 G HA3 0.250 4.212 3.960 0.003 0.000 0.264 641 G C -2.162 172.456 174.900 -0.470 0.000 1.335 641 G CA -0.979 43.991 45.100 -0.216 0.000 0.982 641 G HN 0.156 nan 8.290 nan 0.000 0.473 642 Y N -0.984 119.354 120.300 0.064 0.000 2.534 642 Y HA 0.739 5.290 4.550 0.001 0.000 0.345 642 Y C 0.164 176.118 175.900 0.090 0.000 1.031 642 Y CA -0.805 57.340 58.100 0.075 0.000 1.022 642 Y CB 2.263 40.765 38.460 0.069 0.000 1.292 642 Y HN 0.539 nan 8.280 nan 0.000 0.459 643 I N 2.973 123.712 120.570 0.280 0.000 2.433 643 I HA 0.528 4.700 4.170 0.003 0.000 0.292 643 I C -1.076 175.192 176.117 0.250 0.000 1.001 643 I CA -1.043 60.377 61.300 0.199 0.000 1.119 643 I CB 1.644 39.707 38.000 0.105 0.000 1.289 643 I HN 0.240 nan 8.210 nan 0.000 0.438 644 V N 5.697 125.690 119.914 0.132 0.000 2.459 644 V HA 0.477 4.599 4.120 0.003 0.000 0.295 644 V C -0.279 175.818 176.094 0.004 0.000 1.029 644 V CA -0.541 61.762 62.300 0.005 0.000 0.874 644 V CB 1.720 33.435 31.823 -0.180 0.000 0.985 644 V HN 0.759 nan 8.190 nan 0.000 0.438 645 E N 3.969 124.176 120.200 0.012 0.000 2.308 645 E HA 0.600 4.952 4.350 0.003 0.000 0.275 645 E C -1.781 174.812 176.600 -0.013 0.000 0.890 645 E CA -0.722 55.704 56.400 0.043 0.000 0.754 645 E CB 2.294 32.112 29.700 0.196 0.000 1.207 645 E HN 0.637 nan 8.360 nan 0.000 0.426 646 I N 2.978 123.533 120.570 -0.025 0.000 2.412 646 I HA 0.313 4.485 4.170 0.003 0.000 0.296 646 I C -0.288 175.796 176.117 -0.054 0.000 0.987 646 I CA -0.452 60.828 61.300 -0.033 0.000 1.180 646 I CB 1.754 39.745 38.000 -0.015 0.000 1.340 646 I HN 0.513 nan 8.210 nan 0.000 0.455 647 E N 5.584 125.733 120.200 -0.084 0.000 2.244 647 E HA 0.232 4.584 4.350 0.003 0.000 0.260 647 E C -1.448 174.979 176.600 -0.289 0.000 0.884 647 E CA -0.786 55.532 56.400 -0.136 0.000 0.777 647 E CB 1.338 30.996 29.700 -0.070 0.000 1.197 647 E HN 0.646 nan 8.360 nan 0.000 0.416 648 D N 2.180 122.291 120.400 -0.482 0.000 2.411 648 D HA 0.011 4.652 4.640 0.003 0.000 0.251 648 D C 1.253 177.288 176.300 -0.441 0.000 1.201 648 D CA 0.067 53.494 54.000 -0.955 0.000 0.996 648 D CB 0.759 40.861 40.800 -1.162 0.000 1.101 648 D HN 0.433 nan 8.370 nan 0.000 0.504 649 T N -2.353 112.012 114.554 -0.315 0.000 2.881 649 T HA -0.177 4.175 4.350 0.003 0.000 0.270 649 T C 1.059 175.731 174.700 -0.048 0.000 1.068 649 T CA 1.196 63.277 62.100 -0.032 0.000 1.131 649 T CB -0.410 68.537 68.868 0.132 0.000 0.871 649 T HN 0.409 nan 8.240 nan 0.000 0.479 650 E N 1.125 121.275 120.200 -0.084 0.000 2.502 650 E HA 0.376 4.728 4.350 0.003 0.000 0.194 650 E C 1.598 178.159 176.600 -0.065 0.000 1.062 650 E CA 0.503 56.870 56.400 -0.055 0.000 0.867 650 E CB -0.576 29.098 29.700 -0.043 0.000 0.888 650 E HN 0.665 nan 8.360 nan 0.000 0.510 651 G N 0.328 109.075 108.800 -0.089 0.000 2.159 651 G HA2 -0.304 3.658 3.960 0.003 0.000 0.256 651 G HA3 -0.304 3.658 3.960 0.003 0.000 0.256 651 G C 0.066 174.920 174.900 -0.076 0.000 0.977 651 G CA 0.027 45.085 45.100 -0.070 0.000 0.652 651 G HN 0.257 nan 8.290 nan 0.000 0.531 652 L N 0.342 121.502 121.223 -0.104 0.000 2.367 652 L HA 0.463 4.804 4.340 0.003 0.000 0.275 652 L C 0.691 177.501 176.870 -0.100 0.000 1.129 652 L CA -0.078 54.709 54.840 -0.089 0.000 0.839 652 L CB 0.975 42.982 42.059 -0.086 0.000 1.133 652 L HN 0.054 nan 8.230 nan 0.000 0.453 653 K N 2.881 123.243 120.400 -0.063 0.000 2.207 653 K HA 0.403 4.725 4.320 0.003 0.000 0.255 653 K C -0.745 175.833 176.600 -0.037 0.000 0.941 653 K CA -0.606 55.653 56.287 -0.047 0.000 0.825 653 K CB 2.052 34.537 32.500 -0.025 0.000 1.119 653 K HN 0.457 nan 8.250 nan 0.000 0.430 654 E N 2.911 123.094 120.200 -0.028 0.000 2.216 654 E HA 0.193 4.544 4.350 0.003 0.000 0.260 654 E C -1.244 175.352 176.600 -0.008 0.000 0.880 654 E CA -0.695 55.696 56.400 -0.015 0.000 0.765 654 E CB 1.429 31.125 29.700 -0.006 0.000 1.174 654 E HN 0.223 nan 8.360 nan 0.000 0.417 655 V N 6.498 126.405 119.914 -0.011 0.000 2.488 655 V HA 0.040 4.162 4.120 0.003 0.000 0.277 655 V C 1.371 177.465 176.094 0.001 0.000 1.046 655 V CA -0.311 61.985 62.300 -0.007 0.000 0.986 655 V CB 0.950 32.759 31.823 -0.024 0.000 0.989 655 V HN 0.802 nan 8.190 nan 0.000 0.475 656 I N 3.611 124.185 120.570 0.006 0.000 2.277 656 I HA -0.016 4.156 4.170 0.003 0.000 0.243 656 I C 1.230 177.372 176.117 0.042 0.000 1.094 656 I CA 1.116 62.429 61.300 0.022 0.000 1.393 656 I CB -0.627 37.378 38.000 0.008 0.000 1.078 656 I HN 0.822 nan 8.210 nan 0.000 0.417 657 N N 1.219 119.947 118.700 0.048 0.000 2.955 657 N HA 0.022 4.764 4.740 0.003 0.000 0.242 657 N C 0.120 175.609 175.510 -0.036 0.000 1.123 657 N CA -0.109 52.958 53.050 0.029 0.000 0.949 657 N CB 0.850 39.420 38.487 0.138 0.000 1.214 657 N HN 0.082 nan 8.380 nan 0.000 0.504 658 D N 1.170 121.538 120.400 -0.053 0.000 2.340 658 D HA 0.052 4.693 4.640 0.003 0.000 0.220 658 D C -0.102 176.169 176.300 -0.049 0.000 1.039 658 D CA 0.241 54.216 54.000 -0.042 0.000 0.866 658 D CB 0.448 41.232 40.800 -0.027 0.000 0.913 658 D HN 0.374 nan 8.370 nan 0.000 0.523 659 R N -0.328 120.111 120.500 -0.102 0.000 2.536 659 R HA 0.177 4.519 4.340 0.003 0.000 0.279 659 R C 0.993 177.230 176.300 -0.106 0.000 1.001 659 R CA -0.610 55.437 56.100 -0.089 0.000 1.027 659 R CB 0.592 30.786 30.300 -0.177 0.000 1.096 659 R HN 0.163 nan 8.270 nan 0.000 0.502 660 Y N 0.360 120.612 120.300 -0.080 0.000 2.384 660 Y HA -0.186 4.365 4.550 0.002 0.000 0.289 660 Y C 0.894 176.755 175.900 -0.064 0.000 1.152 660 Y CA 1.463 59.525 58.100 -0.063 0.000 1.258 660 Y CB -0.175 38.255 38.460 -0.050 0.000 0.979 660 Y HN 0.558 nan 8.280 nan 0.000 0.549 661 D N -0.449 119.396 120.400 -0.926 0.000 2.402 661 D HA 0.081 4.722 4.640 0.003 0.000 0.216 661 D C 0.668 176.703 176.300 -0.443 0.000 1.128 661 D CA 0.073 53.632 54.000 -0.734 0.000 0.833 661 D CB -0.413 39.811 40.800 -0.959 0.000 0.971 661 D HN 0.548 nan 8.370 nan 0.000 0.503 662 M N 0.309 119.658 119.600 -0.418 0.000 2.692 662 M HA 0.287 4.769 4.480 0.003 0.000 0.372 662 M C 0.875 177.135 176.300 -0.067 0.000 1.192 662 M CA -0.115 54.868 55.300 -0.528 0.000 0.928 662 M CB 0.884 32.877 32.600 -1.011 0.000 1.366 662 M HN -0.070 nan 8.290 nan 0.000 0.517 663 L N 0.234 121.452 121.223 -0.008 0.000 2.313 663 L HA -0.064 4.277 4.340 0.003 0.000 0.214 663 L C 0.858 177.823 176.870 0.158 0.000 1.119 663 L CA 0.817 55.703 54.840 0.076 0.000 0.809 663 L CB -0.762 41.308 42.059 0.019 0.000 0.933 663 L HN 0.577 nan 8.230 nan 0.000 0.449 664 N N 1.370 120.179 118.700 0.181 0.000 3.103 664 N HA 0.066 4.808 4.740 0.003 0.000 0.305 664 N C 0.865 176.483 175.510 0.180 0.000 1.232 664 N CA -0.085 53.066 53.050 0.168 0.000 1.190 664 N CB -0.111 38.452 38.487 0.128 0.000 1.461 664 N HN 0.497 nan 8.380 nan 0.000 0.538 665 I N -2.978 117.702 120.570 0.183 0.000 4.025 665 I HA 0.244 4.416 4.170 0.003 0.000 0.336 665 I C -0.108 176.031 176.117 0.037 0.000 1.390 665 I CA -0.734 60.618 61.300 0.085 0.000 1.099 665 I CB 0.059 38.123 38.000 0.108 0.000 1.049 665 I HN 0.220 nan 8.210 nan 0.000 0.394 666 S N 1.262 117.030 115.700 0.113 0.000 2.549 666 S HA 0.837 5.309 4.470 0.003 0.000 0.297 666 S C -0.054 174.595 174.600 0.081 0.000 1.115 666 S CA -0.071 58.176 58.200 0.079 0.000 1.059 666 S CB 1.837 65.170 63.200 0.222 0.000 1.046 666 S HN 0.473 nan 8.310 nan 0.000 0.506 667 S N 1.650 117.394 115.700 0.073 0.000 2.596 667 S HA 0.644 5.116 4.470 0.003 0.000 0.270 667 S C -1.508 173.136 174.600 0.072 0.000 1.155 667 S CA -1.004 57.240 58.200 0.073 0.000 0.827 667 S CB 0.610 63.853 63.200 0.073 0.000 1.130 667 S HN 0.545 nan 8.310 nan 0.000 0.467 668 L N 2.707 123.960 121.223 0.049 0.000 2.290 668 L HA 0.520 4.862 4.340 0.003 0.000 0.284 668 L C 0.977 177.861 176.870 0.023 0.000 1.078 668 L CA -0.052 54.809 54.840 0.035 0.000 0.815 668 L CB 0.630 42.703 42.059 0.023 0.000 1.162 668 L HN 0.938 nan 8.230 nan 0.000 0.435 669 R N 2.225 122.733 120.500 0.013 0.000 2.524 669 R HA 0.329 4.671 4.340 0.003 0.000 0.236 669 R C 0.883 177.169 176.300 -0.024 0.000 1.240 669 R CA -0.685 55.404 56.100 -0.020 0.000 1.111 669 R CB 0.244 30.508 30.300 -0.059 0.000 1.436 669 R HN 0.593 nan 8.270 nan 0.000 0.573 670 Q N 0.217 119.995 119.800 -0.038 0.000 2.135 670 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 670 Q C 0.511 176.497 176.000 -0.023 0.000 0.981 670 Q CA 2.276 58.061 55.803 -0.030 0.000 0.856 670 Q CB -0.156 28.560 28.738 -0.037 0.000 0.902 670 Q HN 0.792 nan 8.270 nan 0.000 0.425 671 D N -2.016 118.369 120.400 -0.026 0.000 2.319 671 D HA 0.086 4.728 4.640 0.003 0.000 0.230 671 D C 1.006 177.298 176.300 -0.012 0.000 1.094 671 D CA 0.773 54.761 54.000 -0.019 0.000 0.856 671 D CB 0.050 40.836 40.800 -0.023 0.000 0.915 671 D HN 0.447 nan 8.370 nan 0.000 0.517 672 G N 0.118 108.913 108.800 -0.008 0.000 2.199 672 G HA2 -0.330 3.632 3.960 0.003 0.000 0.254 672 G HA3 -0.330 3.632 3.960 0.003 0.000 0.254 672 G C 0.292 175.192 174.900 0.000 0.000 0.982 672 G CA 0.224 45.322 45.100 -0.002 0.000 0.632 672 G HN 0.489 nan 8.290 nan 0.000 0.529 673 K N 0.989 121.388 120.400 -0.001 0.000 2.258 673 K HA 0.460 4.782 4.320 0.003 0.000 0.264 673 K C 0.300 176.911 176.600 0.020 0.000 1.007 673 K CA 0.312 56.601 56.287 0.004 0.000 0.941 673 K CB 0.484 32.985 32.500 0.001 0.000 0.966 673 K HN 0.108 nan 8.250 nan 0.000 0.480 674 T N 2.178 116.742 114.554 0.017 0.000 2.856 674 T HA 0.252 4.604 4.350 0.003 0.000 0.292 674 T C -0.920 173.814 174.700 0.057 0.000 0.980 674 T CA -0.282 61.834 62.100 0.027 0.000 1.091 674 T CB 0.132 68.999 68.868 -0.002 0.000 0.936 674 T HN 0.292 nan 8.240 nan 0.000 0.503 675 F N 4.158 124.043 119.950 -0.108 0.000 2.449 675 F HA 0.584 5.112 4.527 0.003 0.000 0.342 675 F C -0.825 174.864 175.800 -0.185 0.000 1.127 675 F CA -1.521 56.381 58.000 -0.163 0.000 0.975 675 F CB 0.611 39.526 39.000 -0.142 0.000 1.146 675 F HN 0.426 nan 8.300 nan 0.000 0.444 676 I N 5.579 125.620 120.570 -0.882 0.000 2.297 676 I HA 0.162 4.334 4.170 0.003 0.000 0.291 676 I C -0.556 174.830 176.117 -1.217 0.000 1.033 676 I CA -0.479 60.340 61.300 -0.802 0.000 1.253 676 I CB 0.823 38.383 38.000 -0.734 0.000 1.396 676 I HN 0.454 nan 8.210 nan 0.000 0.476 677 D N 6.656 126.610 120.400 -0.743 0.000 2.380 677 D HA 0.145 4.787 4.640 0.003 0.000 0.230 677 D C 0.657 176.873 176.300 -0.140 0.000 1.154 677 D CA -0.247 53.433 54.000 -0.534 0.000 0.859 677 D CB 0.680 41.414 40.800 -0.111 0.000 1.045 677 D HN 0.226 nan 8.370 nan 0.000 0.495 678 F N 2.592 122.396 119.950 -0.243 0.000 2.325 678 F HA 0.024 4.551 4.527 0.001 0.000 0.299 678 F C 2.057 177.835 175.800 -0.036 0.000 1.090 678 F CA 0.612 58.545 58.000 -0.111 0.000 1.392 678 F CB -0.333 38.610 39.000 -0.094 0.000 1.053 678 F HN 0.374 nan 8.300 nan 0.000 0.521 679 K N 0.282 120.771 120.400 0.148 0.000 2.167 679 K HA -0.132 4.190 4.320 0.003 0.000 0.203 679 K C 2.029 178.638 176.600 0.015 0.000 1.052 679 K CA 0.672 57.014 56.287 0.091 0.000 0.956 679 K CB -0.089 32.461 32.500 0.083 0.000 0.735 679 K HN 0.118 nan 8.250 nan 0.000 0.451 680 K N 0.592 120.947 120.400 -0.074 0.000 2.020 680 K HA -0.183 4.139 4.320 0.003 0.000 0.212 680 K C 0.524 176.915 176.600 -0.348 0.000 1.050 680 K CA 1.606 57.720 56.287 -0.288 0.000 0.929 680 K CB -0.013 32.193 32.500 -0.491 0.000 0.714 680 K HN 0.115 nan 8.250 nan 0.000 0.443 681 Y N -0.307 120.021 120.300 0.047 0.000 2.751 681 Y HA 0.219 4.771 4.550 0.002 0.000 0.289 681 Y C 0.047 175.967 175.900 0.034 0.000 1.110 681 Y CA -0.588 57.531 58.100 0.031 0.000 1.251 681 Y CB 0.185 38.657 38.460 0.020 0.000 1.178 681 Y HN 0.104 nan 8.280 nan 0.000 0.540 682 N N 0.967 119.751 118.700 0.140 0.000 2.480 682 N HA 0.087 4.829 4.740 0.003 0.000 0.281 682 N C -0.674 174.888 175.510 0.085 0.000 1.381 682 N CA 0.073 53.188 53.050 0.108 0.000 0.903 682 N CB -0.093 38.454 38.487 0.100 0.000 1.274 682 N HN 0.131 nan 8.380 nan 0.000 0.505 683 D N 0.931 121.382 120.400 0.086 0.000 2.981 683 D HA -0.217 4.425 4.640 0.003 0.000 0.223 683 D C -0.535 175.794 176.300 0.047 0.000 1.151 683 D CA 0.773 54.810 54.000 0.062 0.000 0.827 683 D CB -1.084 39.747 40.800 0.052 0.000 1.101 683 D HN 0.618 nan 8.370 nan 0.000 0.426 684 K N -1.689 118.737 120.400 0.043 0.000 3.069 684 K HA -0.220 4.102 4.320 0.003 0.000 0.267 684 K C 0.150 176.776 176.600 0.043 0.000 1.082 684 K CA 0.866 57.172 56.287 0.030 0.000 0.782 684 K CB -1.283 31.229 32.500 0.019 0.000 1.230 684 K HN 0.436 nan 8.250 nan 0.000 0.488 685 L N -0.443 120.816 121.223 0.060 0.000 2.333 685 L HA 0.582 4.924 4.340 0.003 0.000 0.263 685 L C -2.178 174.751 176.870 0.098 0.000 1.014 685 L CA -2.751 52.130 54.840 0.069 0.000 0.820 685 L CB 1.650 43.745 42.059 0.061 0.000 1.352 685 L HN -0.223 nan 8.230 nan 0.000 0.421 686 P HA 0.119 nan 4.420 nan 0.000 0.272 686 P C -0.709 176.686 177.300 0.158 0.000 1.240 686 P CA -0.318 62.869 63.100 0.145 0.000 0.791 686 P CB 0.439 32.219 31.700 0.133 0.000 0.978 687 L N 1.034 122.362 121.223 0.174 0.000 2.490 687 L HA 0.023 4.364 4.340 0.003 0.000 0.274 687 L C 0.538 177.513 176.870 0.174 0.000 1.201 687 L CA 0.058 54.978 54.840 0.134 0.000 0.869 687 L CB -0.506 41.586 42.059 0.054 0.000 1.123 687 L HN 0.408 nan 8.230 nan 0.000 0.484 688 Y N 4.710 125.040 120.300 0.050 0.000 2.353 688 Y HA 0.454 5.006 4.550 0.004 0.000 0.340 688 Y C -0.113 175.820 175.900 0.055 0.000 0.972 688 Y CA -0.847 57.282 58.100 0.048 0.000 1.157 688 Y CB 0.619 39.104 38.460 0.041 0.000 1.157 688 Y HN 0.326 nan 8.280 nan 0.000 0.495 689 I N 6.423 126.707 120.570 -0.477 0.000 2.306 689 I HA 0.134 4.306 4.170 0.003 0.000 0.288 689 I C 0.994 176.648 176.117 -0.770 0.000 1.036 689 I CA -0.189 60.864 61.300 -0.411 0.000 1.221 689 I CB 1.209 39.111 38.000 -0.162 0.000 1.385 689 I HN 0.689 nan 8.210 nan 0.000 0.472 690 S N 4.024 119.272 115.700 -0.754 0.000 2.400 690 S HA -0.124 4.348 4.470 0.003 0.000 0.232 690 S C 0.825 175.098 174.600 -0.546 0.000 1.025 690 S CA 1.268 59.076 58.200 -0.653 0.000 0.993 690 S CB -0.300 62.754 63.200 -0.243 0.000 0.808 690 S HN 0.776 nan 8.310 nan 0.000 0.478 691 N N -0.434 117.828 118.700 -0.730 0.000 2.324 691 N HA 0.247 4.988 4.740 0.003 0.000 0.285 691 N C -3.031 172.261 175.510 -0.364 0.000 1.076 691 N CA -1.824 50.847 53.050 -0.632 0.000 0.864 691 N CB 1.887 39.713 38.487 -1.101 0.000 1.632 691 N HN -0.250 nan 8.380 nan 0.000 0.478 692 P HA 0.098 nan 4.420 nan 0.000 0.237 692 P C 0.427 177.813 177.300 0.144 0.000 1.178 692 P CA 0.661 63.782 63.100 0.036 0.000 0.766 692 P CB 0.382 32.168 31.700 0.142 0.000 0.876 693 N N -1.588 117.189 118.700 0.128 0.000 2.422 693 N HA -0.020 4.721 4.740 0.003 0.000 0.181 693 N C 0.398 176.044 175.510 0.227 0.000 1.080 693 N CA 0.369 53.542 53.050 0.205 0.000 0.893 693 N CB -0.235 38.377 38.487 0.208 0.000 0.973 693 N HN 0.144 nan 8.380 nan 0.000 0.456 694 Y N 1.756 122.039 120.300 -0.028 0.000 2.457 694 Y HA 0.132 4.683 4.550 0.002 0.000 0.341 694 Y C 1.105 176.958 175.900 -0.080 0.000 1.240 694 Y CA -0.312 57.757 58.100 -0.052 0.000 1.437 694 Y CB 0.362 38.784 38.460 -0.063 0.000 1.328 694 Y HN -0.293 nan 8.280 nan 0.000 0.588 695 K N 1.115 121.542 120.400 0.045 0.000 2.156 695 K HA 0.590 4.911 4.320 0.003 0.000 0.250 695 K C -1.270 175.324 176.600 -0.009 0.000 0.955 695 K CA -0.974 55.299 56.287 -0.022 0.000 0.855 695 K CB 1.959 34.421 32.500 -0.064 0.000 1.101 695 K HN 0.258 nan 8.250 nan 0.000 0.434 696 V N 3.383 123.303 119.914 0.009 0.000 2.370 696 V HA 0.201 4.323 4.120 0.003 0.000 0.279 696 V C -0.512 175.621 176.094 0.064 0.000 1.029 696 V CA -0.911 61.402 62.300 0.022 0.000 0.870 696 V CB 1.094 32.950 31.823 0.055 0.000 0.984 696 V HN 0.675 nan 8.190 nan 0.000 0.451 697 N N 3.617 122.316 118.700 -0.002 0.000 2.400 697 N HA 0.620 5.362 4.740 0.003 0.000 0.288 697 N C -0.870 174.591 175.510 -0.082 0.000 1.024 697 N CA -0.323 52.680 53.050 -0.078 0.000 0.894 697 N CB 2.392 40.785 38.487 -0.158 0.000 1.173 697 N HN 0.371 nan 8.380 nan 0.000 0.487 698 V N 2.753 122.613 119.914 -0.090 0.000 2.540 698 V HA 0.439 4.561 4.120 0.003 0.000 0.302 698 V C -1.083 174.917 176.094 -0.156 0.000 1.035 698 V CA -0.722 61.566 62.300 -0.021 0.000 0.873 698 V CB 0.758 32.619 31.823 0.063 0.000 0.992 698 V HN 0.475 nan 8.190 nan 0.000 0.428 699 Y N 2.120 122.494 120.300 0.123 0.000 2.409 699 Y HA 0.779 5.332 4.550 0.006 0.000 0.339 699 Y C 0.495 176.463 175.900 0.113 0.000 1.033 699 Y CA -0.737 57.412 58.100 0.082 0.000 1.094 699 Y CB 1.818 40.299 38.460 0.034 0.000 1.210 699 Y HN 0.733 nan 8.280 nan 0.000 0.456 700 A N 2.069 124.972 122.820 0.139 0.000 2.304 700 A HA 0.767 5.089 4.320 0.003 0.000 0.301 700 A C -1.055 176.469 177.584 -0.100 0.000 1.132 700 A CA -0.618 51.339 52.037 -0.135 0.000 0.819 700 A CB 0.609 19.469 19.000 -0.233 0.000 1.094 700 A HN 0.550 nan 8.150 nan 0.000 0.492 701 V N 2.258 122.051 119.914 -0.201 0.000 2.444 701 V HA 0.445 4.566 4.120 0.003 0.000 0.294 701 V C 0.555 176.574 176.094 -0.126 0.000 1.022 701 V CA -0.218 62.015 62.300 -0.111 0.000 0.850 701 V CB 1.600 33.375 31.823 -0.081 0.000 0.992 701 V HN 1.116 nan 8.190 nan 0.000 0.426 702 T N 1.445 115.952 114.554 -0.079 0.000 2.904 702 T HA 0.317 4.669 4.350 0.003 0.000 0.290 702 T C 1.039 175.705 174.700 -0.057 0.000 1.018 702 T CA -0.551 61.504 62.100 -0.074 0.000 1.075 702 T CB 1.230 70.063 68.868 -0.058 0.000 0.986 702 T HN 0.573 nan 8.240 nan 0.000 0.523 703 K N 0.767 121.129 120.400 -0.064 0.000 2.113 703 K HA -0.177 4.144 4.320 0.003 0.000 0.208 703 K C 2.283 178.868 176.600 -0.024 0.000 1.047 703 K CA 2.060 58.319 56.287 -0.046 0.000 0.928 703 K CB -0.132 32.334 32.500 -0.057 0.000 0.716 703 K HN 0.913 nan 8.250 nan 0.000 0.446 704 E N 0.051 120.242 120.200 -0.015 0.000 2.418 704 E HA -0.139 4.213 4.350 0.003 0.000 0.197 704 E C 0.626 177.233 176.600 0.011 0.000 1.026 704 E CA 1.032 57.438 56.400 0.010 0.000 0.862 704 E CB -0.147 29.578 29.700 0.042 0.000 0.799 704 E HN 0.366 nan 8.360 nan 0.000 0.518 705 N N 0.069 118.770 118.700 0.002 0.000 2.187 705 N HA 0.071 4.813 4.740 0.003 0.000 0.212 705 N C -0.711 174.795 175.510 -0.007 0.000 1.152 705 N CA -0.182 52.868 53.050 0.000 0.000 0.872 705 N CB 1.040 39.528 38.487 0.001 0.000 1.025 705 N HN -0.031 nan 8.380 nan 0.000 0.514 706 T N 0.811 115.361 114.554 -0.007 0.000 2.882 706 T HA 0.330 4.682 4.350 0.003 0.000 0.287 706 T C 0.323 175.029 174.700 0.011 0.000 1.014 706 T CA -0.033 62.068 62.100 0.000 0.000 1.049 706 T CB 1.462 70.332 68.868 0.003 0.000 1.001 706 T HN -0.005 nan 8.240 nan 0.000 0.525 707 I N 2.604 123.194 120.570 0.033 0.000 2.306 707 I HA 0.255 4.427 4.170 0.003 0.000 0.288 707 I C 1.012 177.179 176.117 0.085 0.000 1.036 707 I CA -0.256 61.063 61.300 0.032 0.000 1.221 707 I CB 0.808 38.821 38.000 0.020 0.000 1.385 707 I HN 0.664 nan 8.210 nan 0.000 0.472 708 I N 4.816 125.409 120.570 0.039 0.000 2.333 708 I HA -0.083 4.088 4.170 0.003 0.000 0.246 708 I C 0.573 176.726 176.117 0.061 0.000 1.106 708 I CA 1.094 62.432 61.300 0.062 0.000 1.411 708 I CB 0.002 38.014 38.000 0.021 0.000 1.082 708 I HN 0.601 nan 8.210 nan 0.000 0.420 709 N N -0.853 117.799 118.700 -0.081 0.000 2.284 709 N HA 0.361 5.103 4.740 0.003 0.000 0.289 709 N C -2.607 172.638 175.510 -0.441 0.000 1.179 709 N CA -1.298 51.615 53.050 -0.230 0.000 0.774 709 N CB 1.837 40.254 38.487 -0.117 0.000 1.548 709 N HN -0.237 nan 8.380 nan 0.000 0.473 710 P HA 0.044 nan 4.420 nan 0.000 0.269 710 P C -0.415 176.730 177.300 -0.257 0.000 1.217 710 P CA -0.328 62.452 63.100 -0.533 0.000 0.783 710 P CB 0.346 31.773 31.700 -0.456 0.000 0.898 711 S N -0.137 115.453 115.700 -0.184 0.000 2.572 711 S HA 0.159 4.630 4.470 0.003 0.000 0.267 711 S C 1.657 176.202 174.600 -0.091 0.000 1.361 711 S CA 0.306 58.438 58.200 -0.113 0.000 1.009 711 S CB -0.173 62.976 63.200 -0.085 0.000 0.888 711 S HN 0.549 nan 8.310 nan 0.000 0.553 712 E N 0.810 120.970 120.200 -0.067 0.000 2.267 712 E HA -0.132 4.220 4.350 0.003 0.000 0.197 712 E C 2.112 178.685 176.600 -0.046 0.000 0.998 712 E CA 1.851 58.220 56.400 -0.051 0.000 0.830 712 E CB -2.130 27.546 29.700 -0.039 0.000 0.751 712 E HN 1.010 nan 8.360 nan 0.000 0.491 713 N N -0.255 118.417 118.700 -0.047 0.000 2.512 713 N HA 0.254 4.996 4.740 0.003 0.000 0.183 713 N C 2.104 177.589 175.510 -0.041 0.000 1.073 713 N CA 1.294 54.320 53.050 -0.039 0.000 0.911 713 N CB -0.350 38.116 38.487 -0.036 0.000 0.964 713 N HN 1.404 nan 8.380 nan 0.000 0.447 714 G N -0.414 108.353 108.800 -0.056 0.000 2.157 714 G HA2 -0.224 3.738 3.960 0.003 0.000 0.248 714 G HA3 -0.224 3.738 3.960 0.003 0.000 0.248 714 G C -0.188 174.677 174.900 -0.058 0.000 0.979 714 G CA 0.247 45.313 45.100 -0.057 0.000 0.650 714 G HN 0.772 nan 8.290 nan 0.000 0.529 715 D N 1.250 121.611 120.400 -0.064 0.000 2.382 715 D HA 0.384 5.026 4.640 0.003 0.000 0.259 715 D C 1.808 178.063 176.300 -0.075 0.000 1.224 715 D CA 0.881 54.849 54.000 -0.053 0.000 0.894 715 D CB 0.719 41.489 40.800 -0.050 0.000 1.127 715 D HN 0.370 nan 8.370 nan 0.000 0.487 716 T N -0.260 114.289 114.554 -0.008 0.000 3.069 716 T HA 0.118 4.470 4.350 0.003 0.000 0.252 716 T C 0.970 175.771 174.700 0.168 0.000 1.053 716 T CA -0.279 61.884 62.100 0.105 0.000 0.964 716 T CB -0.152 68.852 68.868 0.227 0.000 1.005 716 T HN 0.271 nan 8.240 nan 0.000 0.532 717 S N 1.482 117.216 115.700 0.057 0.000 2.632 717 S HA 0.315 4.787 4.470 0.003 0.000 0.267 717 S C 1.421 176.039 174.600 0.030 0.000 1.276 717 S CA 0.114 58.337 58.200 0.038 0.000 0.998 717 S CB 1.243 64.444 63.200 0.002 0.000 0.953 717 S HN 0.425 nan 8.310 nan 0.000 0.547 718 T N -1.160 113.399 114.554 0.008 0.000 3.065 718 T HA 0.158 4.510 4.350 0.003 0.000 0.252 718 T C 0.353 175.025 174.700 -0.048 0.000 1.099 718 T CA -0.238 61.852 62.100 -0.015 0.000 1.063 718 T CB -1.151 67.697 68.868 -0.034 0.000 0.948 718 T HN 0.713 nan 8.240 nan 0.000 0.506 719 N N 1.683 120.355 118.700 -0.046 0.000 2.219 719 N HA 0.285 5.026 4.740 0.003 0.000 0.263 719 N C 1.329 176.806 175.510 -0.056 0.000 1.269 719 N CA 0.875 53.891 53.050 -0.057 0.000 0.831 719 N CB -0.032 38.429 38.487 -0.042 0.000 1.059 719 N HN 0.516 nan 8.380 nan 0.000 0.475 720 G N 2.077 110.837 108.800 -0.067 0.000 2.304 720 G HA2 -0.311 3.651 3.960 0.003 0.000 0.252 720 G HA3 -0.311 3.651 3.960 0.003 0.000 0.252 720 G C 0.397 175.266 174.900 -0.051 0.000 1.014 720 G CA -0.228 44.840 45.100 -0.053 0.000 0.619 720 G HN 0.562 nan 8.290 nan 0.000 0.525 721 I N 1.389 121.927 120.570 -0.054 0.000 2.880 721 I HA 0.043 4.214 4.170 0.003 0.000 0.296 721 I C 1.046 177.131 176.117 -0.053 0.000 1.220 721 I CA 0.585 61.857 61.300 -0.046 0.000 1.435 721 I CB 0.499 38.474 38.000 -0.043 0.000 1.339 721 I HN 0.188 nan 8.210 nan 0.000 0.583 722 K N 7.093 127.473 120.400 -0.033 0.000 2.276 722 K HA 0.256 4.577 4.320 0.003 0.000 0.283 722 K C -0.437 176.149 176.600 -0.023 0.000 1.044 722 K CA -0.418 55.854 56.287 -0.025 0.000 0.944 722 K CB 0.730 33.227 32.500 -0.005 0.000 1.012 722 K HN 0.652 nan 8.250 nan 0.000 0.472 723 K N 3.175 123.564 120.400 -0.017 0.000 2.495 723 K HA 0.496 4.818 4.320 0.003 0.000 0.268 723 K C -1.099 175.564 176.600 0.105 0.000 1.008 723 K CA -0.958 55.340 56.287 0.018 0.000 0.882 723 K CB 1.222 33.696 32.500 -0.044 0.000 1.443 723 K HN 0.373 nan 8.250 nan 0.000 0.447 724 I N 1.912 122.579 120.570 0.162 0.000 2.447 724 I HA 0.202 4.373 4.170 0.003 0.000 0.287 724 I C -0.918 175.289 176.117 0.150 0.000 1.023 724 I CA -1.253 60.132 61.300 0.141 0.000 1.083 724 I CB 1.857 39.886 38.000 0.048 0.000 1.245 724 I HN 0.521 nan 8.210 nan 0.000 0.434 725 L N 8.028 129.313 121.223 0.104 0.000 2.433 725 L HA 0.181 4.522 4.340 0.003 0.000 0.275 725 L C 0.524 177.319 176.870 -0.125 0.000 1.128 725 L CA 0.537 55.265 54.840 -0.187 0.000 0.875 725 L CB 0.436 42.372 42.059 -0.205 0.000 1.171 725 L HN 0.682 nan 8.230 nan 0.000 0.463 726 I N 2.744 123.234 120.570 -0.134 0.000 4.139 726 I HA 0.469 4.641 4.170 0.003 0.000 0.335 726 I C -0.203 175.953 176.117 0.065 0.000 1.327 726 I CA 0.012 61.274 61.300 -0.063 0.000 1.112 726 I CB -0.061 37.797 38.000 -0.237 0.000 1.058 726 I HN 0.395 nan 8.210 nan 0.000 0.396 727 F N 0.671 120.526 119.950 -0.157 0.000 2.604 727 F HA 0.725 5.256 4.527 0.005 0.000 0.316 727 F C -0.986 174.719 175.800 -0.158 0.000 1.136 727 F CA -0.600 57.335 58.000 -0.110 0.000 0.989 727 F CB 1.731 40.696 39.000 -0.058 0.000 1.258 727 F HN -0.183 nan 8.300 nan 0.000 0.451 728 S N 6.383 121.703 115.700 -0.633 0.000 2.680 728 S HA 0.579 5.050 4.470 0.003 0.000 0.262 728 S C -1.772 172.465 174.600 -0.606 0.000 1.138 728 S CA -0.619 57.300 58.200 -0.469 0.000 1.072 728 S CB 0.416 63.451 63.200 -0.275 0.000 1.097 728 S HN 0.560 nan 8.310 nan 0.000 0.468 729 K N 2.962 123.020 120.400 -0.569 0.000 2.469 729 K HA 0.452 4.773 4.320 0.003 0.000 0.254 729 K C -0.703 175.752 176.600 -0.241 0.000 0.939 729 K CA -0.800 55.223 56.287 -0.440 0.000 0.812 729 K CB 1.971 34.159 32.500 -0.519 0.000 1.301 729 K HN 0.561 nan 8.250 nan 0.000 0.433 730 K N 0.054 120.263 120.400 -0.317 0.000 2.258 730 K HA 0.125 4.446 4.320 0.003 0.000 0.264 730 K C 1.527 177.939 176.600 -0.312 0.000 1.007 730 K CA 0.231 56.308 56.287 -0.351 0.000 0.941 730 K CB 0.514 32.630 32.500 -0.640 0.000 0.966 730 K HN 0.804 nan 8.250 nan 0.000 0.480 731 G N 1.661 110.359 108.800 -0.171 0.000 2.606 731 G HA2 -0.316 3.646 3.960 0.003 0.000 0.221 731 G HA3 -0.316 3.646 3.960 0.003 0.000 0.221 731 G C 1.230 176.096 174.900 -0.056 0.000 1.152 731 G CA 1.600 46.656 45.100 -0.073 0.000 0.765 731 G HN 0.832 nan 8.290 nan 0.000 0.595 732 Y N -0.259 120.047 120.300 0.009 0.000 2.583 732 Y HA 0.420 4.971 4.550 0.002 0.000 0.293 732 Y C 1.897 177.808 175.900 0.018 0.000 1.157 732 Y CA 0.576 58.682 58.100 0.009 0.000 1.315 732 Y CB -0.173 38.285 38.460 -0.002 0.000 1.021 732 Y HN 0.320 nan 8.280 nan 0.000 0.536 733 E N 0.936 120.999 120.200 -0.229 0.000 2.463 733 E HA 0.281 4.633 4.350 0.003 0.000 0.193 733 E C -0.266 176.340 176.600 0.011 0.000 1.041 733 E CA -0.010 56.331 56.400 -0.098 0.000 0.879 733 E CB 0.397 29.959 29.700 -0.231 0.000 0.997 733 E HN 0.450 nan 8.360 nan 0.000 0.478 734 I N 0.767 121.363 120.570 0.043 0.000 2.509 734 I HA 0.286 4.457 4.170 0.003 0.000 0.293 734 I C 0.741 176.913 176.117 0.092 0.000 1.020 734 I CA -0.984 60.383 61.300 0.111 0.000 1.088 734 I CB 1.867 39.950 38.000 0.138 0.000 1.267 734 I HN -0.044 nan 8.210 nan 0.000 0.430 735 G N 0.000 108.855 108.800 0.091 0.000 5.446 735 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 735 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 735 G CA 0.000 45.142 45.100 0.071 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925