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 2fz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 S N -0.785 114.898 115.700 -0.029 0.000 2.548 2 S HA 0.307 4.793 4.470 0.027 0.000 0.215 2 S C 0.635 175.239 174.600 0.006 0.000 0.976 2 S CA 0.206 58.391 58.200 -0.025 0.000 0.908 2 S CB -0.104 62.937 63.200 -0.265 0.000 0.781 2 S HN 0.631 nan 8.310 nan 0.000 0.519 3 R N 0.044 120.532 120.500 -0.019 0.000 2.807 3 R HA 0.652 5.008 4.340 0.027 0.000 0.276 3 R C -1.536 174.734 176.300 -0.051 0.000 0.979 3 R CA -0.725 55.349 56.100 -0.043 0.000 0.928 3 R CB 1.971 32.242 30.300 -0.049 0.000 1.191 3 R HN 0.265 nan 8.270 nan 0.000 0.471 4 I N 2.256 122.776 120.570 -0.083 0.000 2.474 4 I HA 0.256 4.443 4.170 0.027 0.000 0.294 4 I C -0.649 175.421 176.117 -0.079 0.000 1.005 4 I CA -1.055 60.200 61.300 -0.075 0.000 1.113 4 I CB 1.471 39.422 38.000 -0.081 0.000 1.289 4 I HN 0.372 nan 8.210 nan 0.000 0.436 5 L N 8.109 129.301 121.223 -0.051 0.000 2.367 5 L HA 0.367 4.724 4.340 0.027 0.000 0.275 5 L C -0.773 176.077 176.870 -0.033 0.000 1.129 5 L CA 0.063 54.882 54.840 -0.035 0.000 0.839 5 L CB 0.801 42.845 42.059 -0.024 0.000 1.133 5 L HN 0.634 nan 8.230 nan 0.000 0.453 6 L N 4.470 125.682 121.223 -0.018 0.000 2.431 6 L HA 0.292 4.648 4.340 0.027 0.000 0.260 6 L C 1.557 178.432 176.870 0.010 0.000 1.098 6 L CA -0.428 54.411 54.840 -0.002 0.000 0.800 6 L CB 0.765 42.841 42.059 0.029 0.000 1.210 6 L HN 0.661 nan 8.230 nan 0.000 0.465 7 N N 0.007 118.717 118.700 0.016 0.000 2.521 7 N HA -0.127 4.629 4.740 0.027 0.000 0.188 7 N C 0.535 176.068 175.510 0.037 0.000 1.146 7 N CA 0.218 53.282 53.050 0.023 0.000 0.893 7 N CB -0.151 38.349 38.487 0.022 0.000 0.975 7 N HN 0.677 nan 8.380 nan 0.000 0.451 8 N N 0.183 118.903 118.700 0.034 0.000 2.280 8 N HA 0.079 4.836 4.740 0.027 0.000 0.192 8 N C 1.165 176.682 175.510 0.011 0.000 1.109 8 N CA 0.655 53.716 53.050 0.019 0.000 0.855 8 N CB 0.205 38.688 38.487 -0.007 0.000 0.974 8 N HN 0.359 nan 8.380 nan 0.000 0.482 9 G N -0.873 107.937 108.800 0.016 0.000 2.199 9 G HA2 -0.205 3.771 3.960 0.027 0.000 0.254 9 G HA3 -0.205 3.771 3.960 0.027 0.000 0.254 9 G C 0.244 175.154 174.900 0.018 0.000 0.982 9 G CA 0.248 45.355 45.100 0.011 0.000 0.632 9 G HN 0.827 nan 8.290 nan 0.000 0.529 10 A N 0.008 122.851 122.820 0.038 0.000 2.286 10 A HA 0.739 5.076 4.320 0.027 0.000 0.286 10 A C 0.346 177.969 177.584 0.066 0.000 1.097 10 A CA -0.103 51.978 52.037 0.073 0.000 0.821 10 A CB 0.654 19.734 19.000 0.134 0.000 1.076 10 A HN 0.309 nan 8.150 nan 0.000 0.490 11 K N 0.706 121.148 120.400 0.070 0.000 2.182 11 K HA 0.479 4.816 4.320 0.027 0.000 0.262 11 K C -0.958 175.583 176.600 -0.098 0.000 0.957 11 K CA -0.143 56.140 56.287 -0.007 0.000 0.842 11 K CB 1.834 34.332 32.500 -0.003 0.000 1.099 11 K HN 0.767 nan 8.250 nan 0.000 0.438 12 M N 4.354 123.770 119.600 -0.308 0.000 2.243 12 M HA 0.340 4.836 4.480 0.027 0.000 0.324 12 M C -2.566 173.469 176.300 -0.441 0.000 1.031 12 M CA -2.050 52.770 55.300 -0.801 0.000 0.949 12 M CB 1.804 33.834 32.600 -0.949 0.000 1.615 12 M HN 0.180 nan 8.290 nan 0.000 0.430 13 P HA 0.032 nan 4.420 nan 0.000 0.267 13 P C 0.470 177.803 177.300 0.054 0.000 1.205 13 P CA 0.080 63.158 63.100 -0.035 0.000 0.765 13 P CB 0.186 31.965 31.700 0.132 0.000 0.828 14 I N 0.786 121.405 120.570 0.082 0.000 3.291 14 I HA 0.102 4.288 4.170 0.027 0.000 0.279 14 I C 0.157 176.352 176.117 0.129 0.000 1.294 14 I CA 0.788 62.136 61.300 0.080 0.000 1.428 14 I CB -0.088 37.929 38.000 0.030 0.000 1.070 14 I HN 0.100 nan 8.210 nan 0.000 0.478 15 L N 2.190 123.533 121.223 0.199 0.000 2.313 15 L HA 0.872 5.229 4.340 0.027 0.000 0.283 15 L C -0.081 176.913 176.870 0.206 0.000 1.013 15 L CA -0.220 54.712 54.840 0.154 0.000 0.816 15 L CB 1.272 43.386 42.059 0.092 0.000 1.236 15 L HN 0.143 nan 8.230 nan 0.000 0.419 16 G N 3.687 112.502 108.800 0.026 0.000 2.730 16 G HA2 0.550 4.527 3.960 0.027 0.000 0.289 16 G HA3 0.550 4.527 3.960 0.027 0.000 0.289 16 G C -2.000 172.978 174.900 0.129 0.000 1.341 16 G CA -0.782 44.209 45.100 -0.182 0.000 0.932 16 G HN 0.619 nan 8.290 nan 0.000 0.481 17 L N 1.217 122.493 121.223 0.088 0.000 2.275 17 L HA 0.716 5.072 4.340 0.027 0.000 0.288 17 L C 0.799 177.666 176.870 -0.006 0.000 1.046 17 L CA -0.220 54.606 54.840 -0.024 0.000 0.805 17 L CB 0.947 42.839 42.059 -0.278 0.000 1.193 17 L HN 0.654 nan 8.230 nan 0.000 0.426 18 G N 1.866 110.684 108.800 0.031 0.000 2.476 18 G HA2 0.427 4.403 3.960 0.027 0.000 0.269 18 G HA3 0.427 4.403 3.960 0.027 0.000 0.269 18 G C 0.382 175.309 174.900 0.046 0.000 1.195 18 G CA 0.287 45.430 45.100 0.072 0.000 0.843 18 G HN 0.799 nan 8.290 nan 0.000 0.545 19 T N -2.943 111.665 114.554 0.091 0.000 3.058 19 T HA 0.068 4.434 4.350 0.027 0.000 0.278 19 T C 0.062 174.735 174.700 -0.044 0.000 0.974 19 T CA -0.513 61.625 62.100 0.064 0.000 0.893 19 T CB -0.083 68.883 68.868 0.162 0.000 1.138 19 T HN 0.458 nan 8.240 nan 0.000 0.529 20 W N 3.716 124.710 121.300 -0.510 0.000 2.253 20 W HA 0.483 5.162 4.660 0.032 0.000 0.322 20 W C 0.495 176.788 176.519 -0.376 0.000 1.342 20 W CA -0.579 56.250 57.345 -0.861 0.000 1.218 20 W CB 0.166 28.944 29.460 -1.137 0.000 1.205 20 W HN 0.399 nan 8.180 nan 0.000 0.551 21 K N 2.100 122.237 120.400 -0.438 0.000 3.548 21 K HA -0.172 4.165 4.320 0.027 0.000 0.296 21 K C 0.245 176.702 176.600 -0.239 0.000 1.324 21 K CA 0.962 56.969 56.287 -0.467 0.000 0.976 21 K CB -1.850 30.180 32.500 -0.784 0.000 1.294 21 K HN 0.373 nan 8.250 nan 0.000 0.464 22 S N 2.624 118.233 115.700 -0.152 0.000 2.465 22 S HA 0.190 4.677 4.470 0.027 0.000 0.280 22 S C -2.183 172.388 174.600 -0.048 0.000 1.232 22 S CA -0.781 57.365 58.200 -0.089 0.000 1.066 22 S CB 0.505 63.673 63.200 -0.053 0.000 0.929 22 S HN 0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.096 nan 4.420 nan 0.000 0.268 23 P C -1.696 175.601 177.300 -0.005 0.000 1.205 23 P CA -1.306 61.779 63.100 -0.025 0.000 0.771 23 P CB 0.099 31.779 31.700 -0.032 0.000 0.858 24 P HA -0.155 nan 4.420 nan 0.000 0.217 24 P C 1.205 178.510 177.300 0.010 0.000 1.148 24 P CA 1.810 64.923 63.100 0.020 0.000 0.828 24 P CB -0.334 31.383 31.700 0.028 0.000 0.783 25 G N -0.948 107.853 108.800 0.003 0.000 3.088 25 G HA2 -0.048 3.929 3.960 0.027 0.000 0.212 25 G HA3 -0.048 3.929 3.960 0.027 0.000 0.212 25 G C 1.205 176.100 174.900 -0.008 0.000 1.173 25 G CA 0.072 45.172 45.100 -0.001 0.000 0.779 25 G HN 0.331 nan 8.290 nan 0.000 0.540 26 Q N -1.155 118.637 119.800 -0.013 0.000 2.210 26 Q HA 0.208 4.565 4.340 0.027 0.000 0.252 26 Q C 1.990 177.976 176.000 -0.023 0.000 0.811 26 Q CA -0.151 55.640 55.803 -0.020 0.000 0.953 26 Q CB 0.844 29.566 28.738 -0.028 0.000 1.136 26 Q HN 0.224 nan 8.270 nan 0.000 0.491 27 V N 0.602 120.506 119.914 -0.016 0.000 2.667 27 V HA -0.173 3.963 4.120 0.027 0.000 0.252 27 V C 1.753 177.837 176.094 -0.017 0.000 1.065 27 V CA 2.132 64.422 62.300 -0.017 0.000 1.083 27 V CB -0.019 31.804 31.823 0.001 0.000 0.692 27 V HN 0.382 nan 8.190 nan 0.000 0.468 28 T N 0.080 114.628 114.554 -0.011 0.000 2.737 28 T HA -0.186 4.180 4.350 0.027 0.000 0.265 28 T C 1.768 176.455 174.700 -0.021 0.000 1.038 28 T CA 1.863 63.956 62.100 -0.012 0.000 1.144 28 T CB -0.170 68.694 68.868 -0.006 0.000 0.866 28 T HN 0.615 nan 8.240 nan 0.000 0.434 29 E N 1.529 121.716 120.200 -0.022 0.000 2.106 29 E HA -0.006 4.361 4.350 0.027 0.000 0.192 29 E C 2.168 178.744 176.600 -0.040 0.000 0.984 29 E CA 1.231 57.615 56.400 -0.026 0.000 0.806 29 E CB -0.511 29.176 29.700 -0.022 0.000 0.750 29 E HN 0.418 nan 8.360 nan 0.000 0.458 30 A N 0.099 122.890 122.820 -0.048 0.000 1.908 30 A HA -0.153 4.183 4.320 0.027 0.000 0.218 30 A C 2.465 179.988 177.584 -0.102 0.000 1.181 30 A CA 1.758 53.751 52.037 -0.074 0.000 0.627 30 A CB -0.760 18.194 19.000 -0.076 0.000 0.818 30 A HN 0.216 nan 8.150 nan 0.000 0.445 31 V N -0.141 119.724 119.914 -0.081 0.000 2.453 31 V HA -0.216 3.920 4.120 0.027 0.000 0.247 31 V C 2.393 178.446 176.094 -0.068 0.000 1.048 31 V CA 2.153 64.402 62.300 -0.086 0.000 1.049 31 V CB -0.630 31.166 31.823 -0.045 0.000 0.672 31 V HN 0.526 nan 8.190 nan 0.000 0.457 32 K N -0.189 120.183 120.400 -0.047 0.000 2.032 32 K HA -0.148 4.189 4.320 0.027 0.000 0.209 32 K C 2.112 178.687 176.600 -0.041 0.000 1.048 32 K CA 1.468 57.734 56.287 -0.035 0.000 0.927 32 K CB -0.423 32.062 32.500 -0.025 0.000 0.712 32 K HN 0.300 nan 8.250 nan 0.000 0.441 33 V N 1.324 121.208 119.914 -0.050 0.000 2.295 33 V HA -0.287 3.849 4.120 0.027 0.000 0.246 33 V C 2.345 178.405 176.094 -0.057 0.000 1.049 33 V CA 2.102 64.375 62.300 -0.045 0.000 1.024 33 V CB -0.694 31.104 31.823 -0.042 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 A N -0.218 122.525 122.820 -0.128 0.000 1.908 34 A HA -0.222 4.114 4.320 0.027 0.000 0.218 34 A C 2.165 179.736 177.584 -0.022 0.000 1.181 34 A CA 2.210 54.127 52.037 -0.199 0.000 0.627 34 A CB -0.602 18.048 19.000 -0.584 0.000 0.818 34 A HN 0.530 nan 8.150 nan 0.000 0.445 35 I N -0.288 120.260 120.570 -0.037 0.000 2.315 35 I HA -0.201 3.986 4.170 0.027 0.000 0.248 35 I C 1.693 177.792 176.117 -0.029 0.000 1.117 35 I CA 1.246 62.542 61.300 -0.006 0.000 1.404 35 I CB -0.423 37.576 38.000 -0.002 0.000 1.071 35 I HN 0.231 nan 8.210 nan 0.000 0.419 36 D N 0.508 120.889 120.400 -0.031 0.000 2.182 36 D HA -0.138 4.519 4.640 0.027 0.000 0.201 36 D C 2.122 178.390 176.300 -0.053 0.000 0.986 36 D CA 1.553 55.534 54.000 -0.032 0.000 0.847 36 D CB -0.142 40.646 40.800 -0.021 0.000 0.942 36 D HN 0.365 nan 8.370 nan 0.000 0.467 37 V N -3.832 116.038 119.914 -0.074 0.000 3.649 37 V HA 0.524 4.660 4.120 0.027 0.000 0.275 37 V C 1.435 177.298 176.094 -0.386 0.000 1.281 37 V CA 0.895 63.122 62.300 -0.122 0.000 1.143 37 V CB 0.390 32.187 31.823 -0.043 0.000 0.892 37 V HN 0.230 nan 8.190 nan 0.000 0.441 38 G N -1.384 107.160 108.800 -0.426 0.000 2.551 38 G HA2 -0.158 3.818 3.960 0.027 0.000 0.186 38 G HA3 -0.158 3.818 3.960 0.027 0.000 0.186 38 G C -0.243 174.303 174.900 -0.590 0.000 1.002 38 G CA -0.179 44.537 45.100 -0.640 0.000 0.723 38 G HN 0.443 nan 8.290 nan 0.000 0.481 39 Y N 1.198 121.134 120.300 -0.606 0.000 2.497 39 Y HA 0.577 5.144 4.550 0.027 0.000 0.334 39 Y C 1.684 177.590 175.900 0.010 0.000 1.199 39 Y CA 0.052 58.066 58.100 -0.144 0.000 1.425 39 Y CB 0.689 39.125 38.460 -0.039 0.000 1.291 39 Y HN -0.024 nan 8.280 nan 0.000 0.562 40 R N 0.815 121.492 120.500 0.296 0.000 2.531 40 R HA 0.056 4.412 4.340 0.027 0.000 0.316 40 R C -0.762 175.747 176.300 0.348 0.000 0.955 40 R CA -0.129 56.119 56.100 0.248 0.000 1.120 40 R CB 0.008 30.426 30.300 0.197 0.000 1.361 40 R HN 0.640 nan 8.270 nan 0.000 0.534 41 H N 0.916 120.154 119.070 0.280 0.000 2.658 41 H HA 0.425 4.997 4.556 0.027 0.000 0.337 41 H C -0.907 174.579 175.328 0.264 0.000 1.009 41 H CA -0.978 55.248 56.048 0.296 0.000 1.231 41 H CB 0.675 30.593 29.762 0.259 0.000 1.508 41 H HN -0.188 nan 8.280 nan 0.000 0.517 42 I N 4.265 125.079 120.570 0.406 0.000 2.378 42 I HA 0.191 4.377 4.170 0.027 0.000 0.291 42 I C -0.081 176.196 176.117 0.267 0.000 0.992 42 I CA -0.667 60.759 61.300 0.210 0.000 1.154 42 I CB 1.311 39.390 38.000 0.132 0.000 1.315 42 I HN 0.679 nan 8.210 nan 0.000 0.448 43 D N 5.307 125.810 120.400 0.172 0.000 2.274 43 D HA 0.529 5.185 4.640 0.027 0.000 0.239 43 D C -0.855 175.584 176.300 0.231 0.000 1.104 43 D CA 0.093 54.228 54.000 0.225 0.000 0.840 43 D CB 0.981 41.902 40.800 0.201 0.000 1.100 43 D HN 0.538 nan 8.370 nan 0.000 0.477 44 C N 2.727 122.140 119.300 0.187 0.000 2.973 44 C HA 1.050 5.527 4.460 0.027 0.000 0.329 44 C C -0.377 174.550 174.990 -0.105 0.000 1.327 44 C CA -0.665 58.448 59.018 0.159 0.000 1.632 44 C CB 0.926 28.727 27.740 0.102 0.000 2.098 44 C HN 0.795 nan 8.230 nan 0.000 0.469 45 A N -0.872 121.744 122.820 -0.340 0.000 2.605 45 A HA 0.603 4.939 4.320 0.027 0.000 0.294 45 A C -0.025 177.382 177.584 -0.295 0.000 1.062 45 A CA -0.239 51.476 52.037 -0.537 0.000 0.682 45 A CB 0.222 18.518 19.000 -1.174 0.000 1.278 45 A HN 1.069 nan 8.150 nan 0.000 0.410 46 H N 1.147 120.101 119.070 -0.193 0.000 2.352 46 H HA -0.125 4.447 4.556 0.028 0.000 0.299 46 H C 1.618 176.793 175.328 -0.256 0.000 1.097 46 H CA 3.141 59.112 56.048 -0.129 0.000 1.311 46 H CB 0.273 29.994 29.762 -0.068 0.000 1.377 46 H HN 0.459 nan 8.280 nan 0.000 0.504 47 V N 0.259 119.832 119.914 -0.569 0.000 3.078 47 V HA -0.197 3.939 4.120 0.027 0.000 0.265 47 V C 1.166 177.046 176.094 -0.357 0.000 1.122 47 V CA 1.243 62.910 62.300 -1.055 0.000 1.141 47 V CB -0.813 30.050 31.823 -1.599 0.000 0.735 47 V HN 0.509 nan 8.190 nan 0.000 0.498 48 Y N 0.112 120.313 120.300 -0.165 0.000 2.561 48 Y HA 0.118 4.685 4.550 0.029 0.000 0.291 48 Y C 1.839 177.764 175.900 0.042 0.000 1.141 48 Y CA -0.151 57.974 58.100 0.041 0.000 1.303 48 Y CB -0.808 37.732 38.460 0.132 0.000 1.015 48 Y HN 0.449 nan 8.280 nan 0.000 0.547 49 Q N -0.058 119.798 119.800 0.092 0.000 2.452 49 Q HA -0.294 4.062 4.340 0.027 0.000 0.248 49 Q C 0.090 176.147 176.000 0.094 0.000 0.874 49 Q CA 1.103 56.952 55.803 0.076 0.000 1.208 49 Q CB -2.205 26.616 28.738 0.139 0.000 1.569 49 Q HN 0.873 nan 8.270 nan 0.000 0.579 50 N N -2.108 116.663 118.700 0.119 0.000 2.240 50 N HA 0.146 4.903 4.740 0.027 0.000 0.240 50 N C 0.481 176.045 175.510 0.090 0.000 1.277 50 N CA -0.405 52.705 53.050 0.099 0.000 0.873 50 N CB 0.493 39.043 38.487 0.104 0.000 1.222 50 N HN 0.118 nan 8.380 nan 0.000 0.507 51 E N 1.097 121.349 120.200 0.088 0.000 2.204 51 E HA -0.173 4.193 4.350 0.027 0.000 0.194 51 E C 1.200 177.833 176.600 0.055 0.000 0.989 51 E CA 0.785 57.230 56.400 0.076 0.000 0.824 51 E CB -0.015 29.733 29.700 0.080 0.000 0.756 51 E HN 0.355 nan 8.360 nan 0.000 0.477 52 N N 1.299 120.032 118.700 0.055 0.000 2.120 52 N HA -0.186 4.571 4.740 0.027 0.000 0.188 52 N C 1.458 176.985 175.510 0.029 0.000 1.024 52 N CA 1.415 54.489 53.050 0.040 0.000 0.852 52 N CB 0.094 38.607 38.487 0.042 0.000 1.003 52 N HN 0.051 nan 8.380 nan 0.000 0.424 53 E N -0.633 119.586 120.200 0.033 0.000 2.106 53 E HA -0.038 4.329 4.350 0.027 0.000 0.192 53 E C 2.063 178.675 176.600 0.020 0.000 0.984 53 E CA 0.672 57.087 56.400 0.024 0.000 0.806 53 E CB -0.200 29.515 29.700 0.025 0.000 0.750 53 E HN 0.113 nan 8.360 nan 0.000 0.458 54 V N 0.627 120.560 119.914 0.030 0.000 2.295 54 V HA -0.226 3.911 4.120 0.027 0.000 0.246 54 V C 2.277 178.378 176.094 0.012 0.000 1.049 54 V CA 2.046 64.361 62.300 0.025 0.000 1.024 54 V CB -1.148 30.703 31.823 0.046 0.000 0.648 54 V HN 0.450 nan 8.190 nan 0.000 0.447 55 G N -0.194 108.612 108.800 0.011 0.000 2.442 55 G HA2 -0.220 3.756 3.960 0.027 0.000 0.219 55 G HA3 -0.220 3.756 3.960 0.027 0.000 0.219 55 G C 1.668 176.564 174.900 -0.006 0.000 1.141 55 G CA 1.240 46.338 45.100 -0.003 0.000 0.763 55 G HN 0.391 nan 8.290 nan 0.000 0.554 56 V N 1.506 121.420 119.914 -0.000 0.000 2.332 56 V HA -0.177 3.960 4.120 0.027 0.000 0.248 56 V C 3.308 179.398 176.094 -0.007 0.000 1.055 56 V CA 2.084 64.382 62.300 -0.003 0.000 1.038 56 V CB -0.876 30.948 31.823 0.001 0.000 0.651 56 V HN 0.498 nan 8.190 nan 0.000 0.450 57 A N -0.058 122.758 122.820 -0.006 0.000 1.873 57 A HA -0.156 4.181 4.320 0.027 0.000 0.215 57 A C 2.178 179.755 177.584 -0.012 0.000 1.186 57 A CA 1.882 53.913 52.037 -0.010 0.000 0.616 57 A CB -0.517 18.475 19.000 -0.014 0.000 0.823 57 A HN 0.500 nan 8.150 nan 0.000 0.442 58 I N -0.771 119.792 120.570 -0.012 0.000 2.163 58 I HA -0.298 3.888 4.170 0.027 0.000 0.243 58 I C 2.789 178.894 176.117 -0.019 0.000 1.085 58 I CA 1.897 63.187 61.300 -0.016 0.000 1.347 58 I CB -0.352 37.634 38.000 -0.023 0.000 1.044 58 I HN 0.395 nan 8.210 nan 0.000 0.408 59 Q N 1.323 121.111 119.800 -0.021 0.000 2.084 59 Q HA -0.215 4.141 4.340 0.027 0.000 0.202 59 Q C 1.965 177.956 176.000 -0.014 0.000 0.978 59 Q CA 1.735 57.526 55.803 -0.020 0.000 0.844 59 Q CB -0.159 28.567 28.738 -0.019 0.000 0.898 59 Q HN 0.467 nan 8.270 nan 0.000 0.426 60 E N -0.409 119.784 120.200 -0.011 0.000 2.150 60 E HA -0.149 4.218 4.350 0.027 0.000 0.193 60 E C 1.752 178.347 176.600 -0.008 0.000 0.985 60 E CA 0.865 57.260 56.400 -0.009 0.000 0.814 60 E CB 0.069 29.764 29.700 -0.008 0.000 0.752 60 E HN 0.222 nan 8.360 nan 0.000 0.466 61 K N 0.587 120.982 120.400 -0.009 0.000 2.243 61 K HA 0.025 4.362 4.320 0.027 0.000 0.201 61 K C 2.206 178.802 176.600 -0.006 0.000 1.051 61 K CA 0.319 56.602 56.287 -0.007 0.000 0.970 61 K CB -0.047 32.450 32.500 -0.006 0.000 0.755 61 K HN 0.182 nan 8.250 nan 0.000 0.465 62 L N 0.476 121.694 121.223 -0.009 0.000 2.056 62 L HA -0.073 4.284 4.340 0.027 0.000 0.207 62 L C 2.769 179.635 176.870 -0.006 0.000 1.078 62 L CA 1.057 55.892 54.840 -0.008 0.000 0.749 62 L CB -0.348 41.702 42.059 -0.016 0.000 0.901 62 L HN 0.145 nan 8.230 nan 0.000 0.433 63 R N 0.790 121.285 120.500 -0.007 0.000 2.092 63 R HA -0.161 4.195 4.340 0.027 0.000 0.231 63 R C 1.741 178.039 176.300 -0.004 0.000 1.119 63 R CA 1.437 57.534 56.100 -0.005 0.000 0.970 63 R CB -0.029 30.267 30.300 -0.006 0.000 0.864 63 R HN 0.429 nan 8.270 nan 0.000 0.440 64 E N 0.472 120.669 120.200 -0.004 0.000 2.511 64 E HA -0.081 4.285 4.350 0.027 0.000 0.196 64 E C -0.127 176.472 176.600 -0.001 0.000 1.066 64 E CA 0.053 56.451 56.400 -0.003 0.000 0.871 64 E CB 0.224 29.922 29.700 -0.003 0.000 0.863 64 E HN 0.313 nan 8.360 nan 0.000 0.520 65 Q N -0.707 119.093 119.800 -0.001 0.000 2.481 65 Q HA -0.214 4.143 4.340 0.027 0.000 0.272 65 Q C 0.927 176.928 176.000 0.002 0.000 1.157 65 Q CA 0.176 55.980 55.803 0.001 0.000 0.935 65 Q CB -1.760 26.980 28.738 0.002 0.000 1.338 65 Q HN 0.222 nan 8.270 nan 0.000 0.494 66 V N -1.206 118.709 119.914 0.001 0.000 2.548 66 V HA -0.026 4.111 4.120 0.027 0.000 0.249 66 V C 0.888 176.985 176.094 0.004 0.000 1.055 66 V CA 1.715 64.015 62.300 0.001 0.000 1.065 66 V CB 0.737 32.558 31.823 -0.002 0.000 0.681 66 V HN 0.332 nan 8.190 nan 0.000 0.462 67 V N -0.631 119.287 119.914 0.007 0.000 3.147 67 V HA 0.451 4.588 4.120 0.027 0.000 0.306 67 V C -1.099 175.004 176.094 0.014 0.000 1.209 67 V CA -1.019 61.290 62.300 0.014 0.000 1.023 67 V CB 2.523 34.358 31.823 0.019 0.000 1.059 67 V HN 0.115 nan 8.190 nan 0.000 0.435 68 K N 2.154 122.566 120.400 0.021 0.000 2.098 68 K HA 0.407 4.743 4.320 0.027 0.000 0.258 68 K C 0.643 177.259 176.600 0.027 0.000 0.973 68 K CA -0.683 55.618 56.287 0.022 0.000 0.898 68 K CB 1.643 34.159 32.500 0.027 0.000 1.057 68 K HN 0.651 nan 8.250 nan 0.000 0.447 69 R N 2.192 122.706 120.500 0.025 0.000 2.105 69 R HA -0.167 4.189 4.340 0.027 0.000 0.239 69 R C 1.605 177.944 176.300 0.064 0.000 1.135 69 R CA 2.016 58.127 56.100 0.018 0.000 0.967 69 R CB -0.134 30.174 30.300 0.013 0.000 0.861 69 R HN 0.697 nan 8.270 nan 0.000 0.442 70 E N 0.282 120.536 120.200 0.090 0.000 2.268 70 E HA -0.195 4.172 4.350 0.027 0.000 0.195 70 E C 1.111 177.771 176.600 0.100 0.000 0.995 70 E CA 1.273 57.740 56.400 0.111 0.000 0.836 70 E CB -0.192 29.554 29.700 0.077 0.000 0.763 70 E HN 0.596 nan 8.360 nan 0.000 0.491 71 E N 0.668 120.916 120.200 0.081 0.000 2.285 71 E HA 0.106 4.472 4.350 0.027 0.000 0.194 71 E C 0.590 177.259 176.600 0.116 0.000 0.997 71 E CA 0.022 56.474 56.400 0.086 0.000 0.845 71 E CB 0.188 29.925 29.700 0.061 0.000 0.782 71 E HN 0.206 nan 8.360 nan 0.000 0.491 72 L N 0.765 122.048 121.223 0.100 0.000 2.375 72 L HA 0.259 4.615 4.340 0.027 0.000 0.271 72 L C -0.435 176.526 176.870 0.152 0.000 1.107 72 L CA -0.475 54.434 54.840 0.116 0.000 0.806 72 L CB 0.626 42.709 42.059 0.040 0.000 1.146 72 L HN -0.010 nan 8.230 nan 0.000 0.447 73 F N 4.168 124.157 119.950 0.066 0.000 2.443 73 F HA 0.445 4.988 4.527 0.027 0.000 0.369 73 F C -0.468 175.366 175.800 0.057 0.000 1.090 73 F CA -0.651 57.367 58.000 0.030 0.000 1.129 73 F CB 0.541 39.517 39.000 -0.039 0.000 1.367 73 F HN 0.094 nan 8.300 nan 0.000 0.465 74 I N 6.211 126.679 120.570 -0.170 0.000 2.336 74 I HA 0.405 4.592 4.170 0.027 0.000 0.292 74 I C -0.416 175.654 176.117 -0.078 0.000 0.991 74 I CA -0.933 60.346 61.300 -0.035 0.000 1.227 74 I CB 1.265 39.210 38.000 -0.092 0.000 1.366 74 I HN 0.081 nan 8.210 nan 0.000 0.466 75 V N 5.155 125.132 119.914 0.104 0.000 2.555 75 V HA 0.644 4.781 4.120 0.027 0.000 0.302 75 V C 0.135 176.291 176.094 0.103 0.000 1.038 75 V CA -0.317 62.055 62.300 0.121 0.000 0.887 75 V CB 1.904 33.880 31.823 0.256 0.000 0.991 75 V HN 0.913 nan 8.190 nan 0.000 0.434 76 S N 3.580 119.349 115.700 0.116 0.000 2.806 76 S HA 0.782 5.269 4.470 0.027 0.000 0.306 76 S C -1.482 173.149 174.600 0.052 0.000 1.167 76 S CA -0.811 57.450 58.200 0.103 0.000 0.847 76 S CB 2.059 65.350 63.200 0.151 0.000 1.216 76 S HN 0.721 nan 8.310 nan 0.000 0.532 77 K N 0.968 121.319 120.400 -0.081 0.000 2.498 77 K HA 0.457 4.794 4.320 0.027 0.000 0.254 77 K C -1.722 174.734 176.600 -0.239 0.000 0.933 77 K CA -0.783 55.286 56.287 -0.363 0.000 0.806 77 K CB 1.974 34.142 32.500 -0.552 0.000 1.301 77 K HN 0.423 nan 8.250 nan 0.000 0.432 78 L N 3.420 124.363 121.223 -0.467 0.000 2.315 78 L HA 0.239 4.595 4.340 0.027 0.000 0.283 78 L C -0.302 176.690 176.870 0.204 0.000 1.089 78 L CA -0.047 54.711 54.840 -0.136 0.000 0.833 78 L CB 0.228 42.111 42.059 -0.293 0.000 1.170 78 L HN 0.639 nan 8.230 nan 0.000 0.442 79 W N 5.806 127.200 121.300 0.156 0.000 2.129 79 W HA 0.099 4.781 4.660 0.038 0.000 0.349 79 W C 0.798 177.398 176.519 0.135 0.000 1.279 79 W CA -0.885 56.546 57.345 0.144 0.000 1.306 79 W CB 1.285 30.813 29.460 0.113 0.000 1.140 79 W HN 0.656 nan 8.180 nan 0.000 0.613 80 C N 1.347 119.697 119.300 -1.584 0.000 2.410 80 C HA -0.206 4.270 4.460 0.027 0.000 0.281 80 C C 2.449 176.876 174.990 -0.938 0.000 1.318 80 C CA 1.874 59.934 59.018 -1.596 0.000 1.776 80 C CB -1.854 24.203 27.740 -2.805 0.000 1.942 80 C HN 0.730 nan 8.230 nan 0.000 0.508 81 T N -3.488 110.765 114.554 -0.501 0.000 3.194 81 T HA 0.047 4.413 4.350 0.027 0.000 0.251 81 T C 0.455 174.930 174.700 -0.375 0.000 1.132 81 T CA 0.587 62.517 62.100 -0.284 0.000 1.028 81 T CB -0.532 68.258 68.868 -0.130 0.000 0.976 81 T HN 0.631 nan 8.240 nan 0.000 0.535 82 Y N -0.279 120.054 120.300 0.055 0.000 2.716 82 Y HA 0.417 4.982 4.550 0.026 0.000 0.260 82 Y C 1.590 177.588 175.900 0.165 0.000 1.141 82 Y CA -1.212 56.959 58.100 0.119 0.000 1.168 82 Y CB -0.308 38.233 38.460 0.136 0.000 1.189 82 Y HN 0.407 nan 8.280 nan 0.000 0.549 83 H N -0.460 118.642 119.070 0.053 0.000 2.529 83 H HA -0.000 4.564 4.556 0.014 0.000 0.277 83 H C 0.226 175.590 175.328 0.060 0.000 0.999 83 H CA 0.066 56.138 56.048 0.041 0.000 1.256 83 H CB 0.505 30.262 29.762 -0.008 0.000 1.402 83 H HN 0.300 nan 8.280 nan 0.000 0.566 84 E N 1.174 121.482 120.200 0.180 0.000 2.414 84 E HA -0.037 4.329 4.350 0.027 0.000 0.263 84 E C 0.896 177.559 176.600 0.105 0.000 1.000 84 E CA -0.006 56.466 56.400 0.120 0.000 0.914 84 E CB 0.779 30.533 29.700 0.089 0.000 0.948 84 E HN 0.220 nan 8.360 nan 0.000 0.444 85 K N 1.885 122.332 120.400 0.078 0.000 2.117 85 K HA -0.289 4.047 4.320 0.027 0.000 0.215 85 K C 1.878 178.511 176.600 0.055 0.000 1.053 85 K CA 1.758 58.079 56.287 0.056 0.000 0.935 85 K CB -0.336 32.190 32.500 0.044 0.000 0.719 85 K HN 0.695 nan 8.250 nan 0.000 0.460 86 G N 0.423 109.258 108.800 0.059 0.000 2.470 86 G HA2 -0.167 3.809 3.960 0.027 0.000 0.220 86 G HA3 -0.167 3.809 3.960 0.027 0.000 0.220 86 G C 1.294 176.239 174.900 0.076 0.000 1.121 86 G CA 0.531 45.665 45.100 0.057 0.000 0.766 86 G HN 0.147 nan 8.290 nan 0.000 0.553 87 L N -0.091 121.199 121.223 0.111 0.000 2.556 87 L HA 0.159 4.515 4.340 0.027 0.000 0.226 87 L C 2.548 179.514 176.870 0.160 0.000 1.089 87 L CA -0.153 54.789 54.840 0.170 0.000 0.864 87 L CB 0.383 42.591 42.059 0.249 0.000 1.067 87 L HN 0.023 nan 8.230 nan 0.000 0.477 88 V N 0.489 120.474 119.914 0.118 0.000 2.358 88 V HA -0.290 3.847 4.120 0.027 0.000 0.246 88 V C 2.525 178.645 176.094 0.043 0.000 1.047 88 V CA 1.848 64.209 62.300 0.101 0.000 1.035 88 V CB -0.380 31.488 31.823 0.076 0.000 0.658 88 V HN 0.415 nan 8.190 nan 0.000 0.452 89 K N 0.193 120.599 120.400 0.012 0.000 2.057 89 K HA -0.122 4.214 4.320 0.027 0.000 0.206 89 K C 2.162 178.726 176.600 -0.061 0.000 1.050 89 K CA 1.504 57.769 56.287 -0.037 0.000 0.935 89 K CB -0.542 31.939 32.500 -0.032 0.000 0.715 89 K HN 0.489 nan 8.250 nan 0.000 0.439 90 G N 0.406 109.189 108.800 -0.030 0.000 2.422 90 G HA2 -0.250 3.727 3.960 0.027 0.000 0.218 90 G HA3 -0.250 3.727 3.960 0.027 0.000 0.218 90 G C 1.540 176.365 174.900 -0.125 0.000 1.146 90 G CA 0.886 45.958 45.100 -0.046 0.000 0.769 90 G HN 0.427 nan 8.290 nan 0.000 0.547 91 A N -0.110 122.609 122.820 -0.169 0.000 1.902 91 A HA -0.112 4.224 4.320 0.027 0.000 0.217 91 A C 2.574 179.994 177.584 -0.272 0.000 1.181 91 A CA 1.776 53.575 52.037 -0.397 0.000 0.623 91 A CB -1.202 17.460 19.000 -0.562 0.000 0.818 91 A HN 0.480 nan 8.150 nan 0.000 0.443 92 C N -0.443 118.731 119.300 -0.210 0.000 2.429 92 C HA -0.142 4.334 4.460 0.027 0.000 0.277 92 C C 2.819 177.629 174.990 -0.301 0.000 1.262 92 C CA 1.599 60.375 59.018 -0.402 0.000 1.733 92 C CB -1.416 26.030 27.740 -0.491 0.000 2.010 92 C HN 0.687 nan 8.230 nan 0.000 0.483 93 Q N 0.073 119.750 119.800 -0.205 0.000 2.224 93 Q HA -0.190 4.167 4.340 0.027 0.000 0.203 93 Q C 2.139 178.065 176.000 -0.123 0.000 0.970 93 Q CA 1.500 57.214 55.803 -0.148 0.000 0.865 93 Q CB -0.184 28.493 28.738 -0.102 0.000 0.922 93 Q HN 0.574 nan 8.270 nan 0.000 0.445 94 K N 0.692 121.008 120.400 -0.139 0.000 2.057 94 K HA -0.084 4.253 4.320 0.027 0.000 0.206 94 K C 1.928 178.483 176.600 -0.075 0.000 1.050 94 K CA 1.732 57.956 56.287 -0.104 0.000 0.935 94 K CB -0.521 31.885 32.500 -0.156 0.000 0.715 94 K HN -0.028 nan 8.250 nan 0.000 0.439 95 T N 1.223 115.709 114.554 -0.113 0.000 2.746 95 T HA -0.049 4.317 4.350 0.027 0.000 0.267 95 T C 1.665 176.319 174.700 -0.077 0.000 1.039 95 T CA 1.509 63.577 62.100 -0.053 0.000 1.142 95 T CB -0.196 68.639 68.868 -0.055 0.000 0.866 95 T HN 0.130 nan 8.240 nan 0.000 0.444 96 L N 0.560 121.705 121.223 -0.130 0.000 2.046 96 L HA -0.105 4.252 4.340 0.027 0.000 0.208 96 L C 2.870 179.692 176.870 -0.079 0.000 1.077 96 L CA 1.011 55.778 54.840 -0.122 0.000 0.747 96 L CB -0.503 41.472 42.059 -0.141 0.000 0.896 96 L HN 0.221 nan 8.230 nan 0.000 0.432 97 S N -0.401 115.261 115.700 -0.062 0.000 2.356 97 S HA -0.186 4.300 4.470 0.027 0.000 0.223 97 S C 1.543 176.132 174.600 -0.019 0.000 1.032 97 S CA 1.398 59.576 58.200 -0.037 0.000 1.005 97 S CB -0.287 62.897 63.200 -0.026 0.000 0.867 97 S HN 0.434 nan 8.310 nan 0.000 0.449 98 D N 1.512 121.911 120.400 -0.002 0.000 2.123 98 D HA -0.045 4.612 4.640 0.027 0.000 0.196 98 D C 1.640 177.942 176.300 0.003 0.000 0.992 98 D CA 0.871 54.882 54.000 0.018 0.000 0.833 98 D CB -0.339 40.494 40.800 0.055 0.000 0.954 98 D HN 0.315 nan 8.370 nan 0.000 0.455 99 L N -0.388 120.825 121.223 -0.016 0.000 2.610 99 L HA 0.000 4.357 4.340 0.027 0.000 0.232 99 L C 0.262 177.104 176.870 -0.046 0.000 1.149 99 L CA 0.050 54.873 54.840 -0.028 0.000 0.872 99 L CB -0.133 41.898 42.059 -0.047 0.000 0.992 99 L HN -0.067 nan 8.230 nan 0.000 0.447 100 K N 0.590 120.963 120.400 -0.045 0.000 3.150 100 K HA -0.149 4.188 4.320 0.027 0.000 0.267 100 K C -0.896 175.658 176.600 -0.076 0.000 1.028 100 K CA 0.659 56.917 56.287 -0.049 0.000 0.753 100 K CB -1.500 30.979 32.500 -0.035 0.000 1.288 100 K HN 0.228 nan 8.250 nan 0.000 0.473 101 L N -0.311 120.851 121.223 -0.103 0.000 2.341 101 L HA 0.423 4.779 4.340 0.027 0.000 0.267 101 L C 0.959 177.753 176.870 -0.127 0.000 1.009 101 L CA -0.802 53.943 54.840 -0.158 0.000 0.819 101 L CB 1.698 43.615 42.059 -0.236 0.000 1.323 101 L HN 0.172 nan 8.230 nan 0.000 0.425 102 D N -1.010 119.320 120.400 -0.117 0.000 2.369 102 D HA 0.076 4.733 4.640 0.027 0.000 0.211 102 D C -0.406 175.928 176.300 0.057 0.000 1.077 102 D CA 0.240 54.225 54.000 -0.024 0.000 0.842 102 D CB 0.138 40.959 40.800 0.034 0.000 0.947 102 D HN 0.386 nan 8.370 nan 0.000 0.509 103 Y N -2.148 118.084 120.300 -0.114 0.000 2.638 103 Y HA 0.610 5.176 4.550 0.026 0.000 0.335 103 Y C -1.852 173.950 175.900 -0.163 0.000 1.155 103 Y CA -1.809 56.204 58.100 -0.145 0.000 1.046 103 Y CB 0.683 39.062 38.460 -0.136 0.000 1.303 103 Y HN -0.232 nan 8.280 nan 0.000 0.460 104 L N 2.604 123.789 121.223 -0.063 0.000 2.334 104 L HA 0.392 4.748 4.340 0.027 0.000 0.275 104 L C 0.723 177.550 176.870 -0.072 0.000 1.036 104 L CA -0.215 54.532 54.840 -0.155 0.000 0.807 104 L CB 1.351 43.318 42.059 -0.153 0.000 1.231 104 L HN 0.934 nan 8.230 nan 0.000 0.438 105 D N 1.580 121.811 120.400 -0.282 0.000 2.224 105 D HA -0.005 4.652 4.640 0.027 0.000 0.205 105 D C -0.004 176.048 176.300 -0.413 0.000 0.965 105 D CA 1.094 54.800 54.000 -0.488 0.000 0.852 105 D CB 0.737 40.728 40.800 -1.348 0.000 0.947 105 D HN 0.151 nan 8.370 nan 0.000 0.494 106 L N -0.045 121.028 121.223 -0.250 0.000 2.543 106 L HA 0.311 4.667 4.340 0.027 0.000 0.265 106 L C -2.063 174.861 176.870 0.090 0.000 0.945 106 L CA -0.855 53.974 54.840 -0.019 0.000 0.869 106 L CB 2.114 44.249 42.059 0.128 0.000 1.294 106 L HN -0.249 nan 8.230 nan 0.000 0.405 107 Y N 5.053 125.309 120.300 -0.073 0.000 2.376 107 Y HA 0.754 5.319 4.550 0.026 0.000 0.340 107 Y C -1.435 174.430 175.900 -0.059 0.000 0.965 107 Y CA -1.071 56.981 58.100 -0.079 0.000 1.078 107 Y CB 1.566 39.964 38.460 -0.105 0.000 1.193 107 Y HN 0.581 nan 8.280 nan 0.000 0.452 108 L N 6.531 127.561 121.223 -0.321 0.000 2.334 108 L HA 0.532 4.888 4.340 0.027 0.000 0.273 108 L C -0.419 176.221 176.870 -0.383 0.000 1.013 108 L CA -1.116 53.562 54.840 -0.270 0.000 0.816 108 L CB 2.003 43.938 42.059 -0.207 0.000 1.278 108 L HN 0.526 nan 8.230 nan 0.000 0.431 109 I N 1.550 121.995 120.570 -0.208 0.000 2.505 109 I HA -0.039 4.147 4.170 0.027 0.000 0.287 109 I C 1.259 177.379 176.117 0.005 0.000 1.104 109 I CA 0.114 61.342 61.300 -0.119 0.000 1.387 109 I CB 0.556 38.553 38.000 -0.004 0.000 1.404 109 I HN 0.721 nan 8.210 nan 0.000 0.528 110 H N 5.753 124.784 119.070 -0.065 0.000 2.357 110 H HA -0.039 4.533 4.556 0.026 0.000 0.301 110 H C -0.384 174.813 175.328 -0.218 0.000 1.082 110 H CA 1.042 57.043 56.048 -0.079 0.000 1.342 110 H CB 0.455 30.289 29.762 0.121 0.000 1.389 110 H HN 0.549 nan 8.280 nan 0.000 0.511 111 W N -1.517 119.840 121.300 0.094 0.000 3.167 111 W HA 0.248 4.922 4.660 0.022 0.000 0.324 111 W C -1.868 174.625 176.519 -0.044 0.000 1.230 111 W CA -2.019 55.304 57.345 -0.036 0.000 1.184 111 W CB 1.252 30.504 29.460 -0.347 0.000 1.414 111 W HN -0.175 nan 8.180 nan 0.000 0.551 112 P HA -0.057 nan 4.420 nan 0.000 0.226 112 P C 0.501 177.696 177.300 -0.175 0.000 1.153 112 P CA 1.116 63.975 63.100 -0.402 0.000 0.777 112 P CB -0.047 31.095 31.700 -0.929 0.000 0.794 113 T N -1.767 112.583 114.554 -0.340 0.000 2.743 113 T HA 0.580 4.947 4.350 0.027 0.000 0.293 113 T C 0.658 174.845 174.700 -0.854 0.000 0.945 113 T CA -0.780 60.874 62.100 -0.744 0.000 1.030 113 T CB 1.354 69.607 68.868 -1.025 0.000 0.912 113 T HN -0.002 nan 8.240 nan 0.000 0.483 114 G N 2.627 111.139 108.800 -0.481 0.000 2.395 114 G HA2 0.562 4.539 3.960 0.027 0.000 0.283 114 G HA3 0.562 4.539 3.960 0.027 0.000 0.283 114 G C -0.974 173.895 174.900 -0.052 0.000 1.178 114 G CA -0.574 44.118 45.100 -0.681 0.000 0.837 114 G HN 0.578 nan 8.290 nan 0.000 0.518 115 F N -0.127 119.613 119.950 -0.350 0.000 2.556 115 F HA 0.502 5.040 4.527 0.019 0.000 0.327 115 F C 0.677 176.393 175.800 -0.140 0.000 1.059 115 F CA -2.079 55.806 58.000 -0.191 0.000 0.953 115 F CB 1.888 40.743 39.000 -0.241 0.000 1.227 115 F HN 0.366 nan 8.300 nan 0.000 0.478 116 K N 3.911 124.381 120.400 0.116 0.000 2.511 116 K HA 0.080 4.416 4.320 0.027 0.000 0.280 116 K C -2.429 174.182 176.600 0.018 0.000 1.008 116 K CA -0.973 55.338 56.287 0.040 0.000 1.050 116 K CB 0.233 32.745 32.500 0.020 0.000 0.889 116 K HN 0.205 nan 8.250 nan 0.000 0.484 117 P HA 0.253 nan 4.420 nan 0.000 0.274 117 P C -0.209 177.069 177.300 -0.037 0.000 1.246 117 P CA -0.155 62.901 63.100 -0.072 0.000 0.795 117 P CB 1.101 32.764 31.700 -0.061 0.000 1.006 118 G N 0.339 109.107 108.800 -0.053 0.000 2.369 118 G HA2 -0.023 3.953 3.960 0.027 0.000 0.293 118 G HA3 -0.023 3.953 3.960 0.027 0.000 0.293 118 G C 0.016 174.918 174.900 0.005 0.000 1.301 118 G CA -0.580 44.515 45.100 -0.008 0.000 0.913 118 G HN 0.317 nan 8.290 nan 0.000 0.540 119 K N -0.033 120.372 120.400 0.008 0.000 2.365 119 K HA 0.091 4.428 4.320 0.027 0.000 0.197 119 K C 0.515 177.062 176.600 -0.088 0.000 1.042 119 K CA 0.596 56.876 56.287 -0.013 0.000 0.987 119 K CB 0.211 32.697 32.500 -0.022 0.000 0.779 119 K HN 0.496 nan 8.250 nan 0.000 0.484 120 E N 0.623 120.808 120.200 -0.024 0.000 2.229 120 E HA 0.049 4.415 4.350 0.027 0.000 0.283 120 E C 0.061 176.757 176.600 0.161 0.000 1.030 120 E CA -0.400 55.995 56.400 -0.010 0.000 0.836 120 E CB 0.575 30.307 29.700 0.054 0.000 1.068 120 E HN -0.008 nan 8.360 nan 0.000 0.401 121 F N 1.145 121.208 119.950 0.189 0.000 2.269 121 F HA -0.038 4.504 4.527 0.024 0.000 0.301 121 F C 0.817 176.768 175.800 0.251 0.000 1.082 121 F CA 0.717 58.854 58.000 0.228 0.000 1.360 121 F CB -0.081 38.881 39.000 -0.064 0.000 1.041 121 F HN 0.364 nan 8.300 nan 0.000 0.512 122 F N 1.322 121.552 119.950 0.466 0.000 2.660 122 F HA 0.330 4.876 4.527 0.032 0.000 0.352 122 F C -2.330 173.503 175.800 0.055 0.000 1.257 122 F CA -2.549 55.598 58.000 0.245 0.000 1.200 122 F CB 0.306 39.415 39.000 0.181 0.000 1.473 122 F HN -0.285 nan 8.300 nan 0.000 0.561 123 P HA 0.182 nan 4.420 nan 0.000 0.271 123 P C -0.626 176.659 177.300 -0.025 0.000 1.226 123 P CA 0.265 63.392 63.100 0.045 0.000 0.765 123 P CB 1.433 33.152 31.700 0.031 0.000 0.835 124 L N 2.906 124.125 121.223 -0.008 0.000 2.330 124 L HA 0.411 4.767 4.340 0.027 0.000 0.271 124 L C 0.863 177.714 176.870 -0.032 0.000 1.013 124 L CA -1.081 53.738 54.840 -0.036 0.000 0.816 124 L CB 1.477 43.522 42.059 -0.023 0.000 1.287 124 L HN 0.354 nan 8.230 nan 0.000 0.435 125 D N -0.714 119.661 120.400 -0.043 0.000 2.423 125 D HA 0.059 4.715 4.640 0.027 0.000 0.255 125 D C 0.537 176.820 176.300 -0.028 0.000 1.174 125 D CA -0.472 53.508 54.000 -0.035 0.000 1.008 125 D CB 0.672 41.447 40.800 -0.041 0.000 1.101 125 D HN 0.509 nan 8.370 nan 0.000 0.516 126 E N -0.871 119.314 120.200 -0.024 0.000 2.265 126 E HA -0.088 4.279 4.350 0.027 0.000 0.196 126 E C 0.816 177.403 176.600 -0.022 0.000 0.996 126 E CA 0.866 57.255 56.400 -0.019 0.000 0.832 126 E CB 0.011 29.701 29.700 -0.016 0.000 0.756 126 E HN 0.336 nan 8.360 nan 0.000 0.491 127 S N -0.857 114.827 115.700 -0.027 0.000 2.597 127 S HA 0.222 4.709 4.470 0.027 0.000 0.224 127 S C 0.997 175.576 174.600 -0.035 0.000 0.955 127 S CA 0.371 58.554 58.200 -0.029 0.000 0.933 127 S CB 1.109 64.291 63.200 -0.030 0.000 0.788 127 S HN 0.457 nan 8.310 nan 0.000 0.488 128 G N 2.206 110.983 108.800 -0.038 0.000 2.157 128 G HA2 -0.204 3.773 3.960 0.027 0.000 0.239 128 G HA3 -0.204 3.773 3.960 0.027 0.000 0.239 128 G C -0.291 174.573 174.900 -0.061 0.000 0.982 128 G CA -0.619 44.454 45.100 -0.045 0.000 0.650 128 G HN 0.473 nan 8.290 nan 0.000 0.527 129 N N 0.053 118.715 118.700 -0.064 0.000 2.498 129 N HA 0.413 5.170 4.740 0.027 0.000 0.287 129 N C 0.276 175.722 175.510 -0.107 0.000 1.097 129 N CA -0.231 52.770 53.050 -0.082 0.000 0.973 129 N CB 2.433 40.876 38.487 -0.073 0.000 1.153 129 N HN 0.161 nan 8.380 nan 0.000 0.472 130 V N 2.182 122.003 119.914 -0.155 0.000 2.740 130 V HA 0.018 4.155 4.120 0.027 0.000 0.303 130 V C -0.076 175.894 176.094 -0.207 0.000 1.054 130 V CA -0.218 61.922 62.300 -0.266 0.000 1.106 130 V CB 0.896 32.391 31.823 -0.547 0.000 0.957 130 V HN 0.301 nan 8.190 nan 0.000 0.486 131 V N 10.065 129.866 119.914 -0.189 0.000 2.389 131 V HA 0.300 4.436 4.120 0.027 0.000 0.264 131 V C -1.922 174.128 176.094 -0.073 0.000 1.049 131 V CA -1.278 60.957 62.300 -0.107 0.000 0.932 131 V CB 0.883 32.667 31.823 -0.064 0.000 1.011 131 V HN 0.858 nan 8.190 nan 0.000 0.475 132 P HA 0.278 nan 4.420 nan 0.000 0.274 132 P C -0.427 176.887 177.300 0.022 0.000 1.256 132 P CA -0.333 62.776 63.100 0.014 0.000 0.795 132 P CB 0.702 32.249 31.700 -0.255 0.000 1.038 133 S N -1.398 114.345 115.700 0.072 0.000 2.578 133 S HA 0.325 4.811 4.470 0.027 0.000 0.301 133 S C 0.072 174.684 174.600 0.020 0.000 1.091 133 S CA -0.520 57.701 58.200 0.035 0.000 1.032 133 S CB 0.978 64.200 63.200 0.037 0.000 1.064 133 S HN 0.294 nan 8.310 nan 0.000 0.508 134 D N 1.713 122.121 120.400 0.013 0.000 2.676 134 D HA 0.181 4.837 4.640 0.027 0.000 0.239 134 D C 0.419 176.740 176.300 0.036 0.000 1.213 134 D CA -0.033 53.972 54.000 0.009 0.000 0.835 134 D CB -0.552 40.248 40.800 0.000 0.000 1.009 134 D HN 0.705 nan 8.370 nan 0.000 0.479 135 T N -1.683 112.910 114.554 0.065 0.000 2.934 135 T HA 0.416 4.782 4.350 0.027 0.000 0.283 135 T C 0.136 174.903 174.700 0.111 0.000 1.005 135 T CA -1.147 61.010 62.100 0.095 0.000 1.041 135 T CB 1.793 70.743 68.868 0.137 0.000 1.042 135 T HN 0.183 nan 8.240 nan 0.000 0.505 136 N N 1.340 120.102 118.700 0.104 0.000 2.328 136 N HA 0.216 4.972 4.740 0.027 0.000 0.299 136 N C 1.173 176.751 175.510 0.112 0.000 1.179 136 N CA -1.186 51.922 53.050 0.096 0.000 0.793 136 N CB 1.630 40.154 38.487 0.061 0.000 1.366 136 N HN 0.847 nan 8.380 nan 0.000 0.493 137 I N -1.756 118.872 120.570 0.097 0.000 2.567 137 I HA -0.135 4.051 4.170 0.027 0.000 0.257 137 I C 0.941 177.162 176.117 0.174 0.000 1.184 137 I CA 0.737 62.117 61.300 0.133 0.000 1.451 137 I CB -0.184 37.889 38.000 0.123 0.000 1.089 137 I HN 0.218 nan 8.210 nan 0.000 0.441 138 L N 1.562 122.864 121.223 0.131 0.000 2.072 138 L HA -0.086 4.270 4.340 0.027 0.000 0.205 138 L C 2.167 179.142 176.870 0.174 0.000 1.079 138 L CA 1.726 56.657 54.840 0.153 0.000 0.752 138 L CB -1.081 41.033 42.059 0.091 0.000 0.906 138 L HN 0.250 nan 8.230 nan 0.000 0.436 139 D N -1.401 119.072 120.400 0.122 0.000 2.183 139 D HA -0.107 4.550 4.640 0.027 0.000 0.203 139 D C 1.997 178.354 176.300 0.096 0.000 0.969 139 D CA 1.311 55.370 54.000 0.098 0.000 0.842 139 D CB 0.011 40.855 40.800 0.074 0.000 0.957 139 D HN 0.279 nan 8.370 nan 0.000 0.484 140 T N 0.359 114.976 114.554 0.104 0.000 2.821 140 T HA -0.153 4.213 4.350 0.027 0.000 0.267 140 T C 1.617 176.364 174.700 0.078 0.000 1.046 140 T CA 0.582 62.712 62.100 0.050 0.000 1.139 140 T CB -0.223 68.612 68.868 -0.055 0.000 0.871 140 T HN 0.372 nan 8.240 nan 0.000 0.454 141 W N 1.929 123.220 121.300 -0.016 0.000 2.358 141 W HA -0.154 4.516 4.660 0.016 0.000 0.303 141 W C 2.514 179.041 176.519 0.014 0.000 1.208 141 W CA 1.212 58.554 57.345 -0.006 0.000 1.274 141 W CB -0.382 29.084 29.460 0.010 0.000 1.138 141 W HN 0.299 nan 8.180 nan 0.000 0.515 142 A N 0.920 123.773 122.820 0.054 0.000 1.902 142 A HA -0.119 4.217 4.320 0.027 0.000 0.217 142 A C 2.133 179.655 177.584 -0.103 0.000 1.181 142 A CA 2.627 54.642 52.037 -0.037 0.000 0.623 142 A CB -1.329 17.693 19.000 0.036 0.000 0.818 142 A HN 0.319 nan 8.150 nan 0.000 0.443 143 A N -0.724 122.057 122.820 -0.065 0.000 1.940 143 A HA -0.151 4.185 4.320 0.027 0.000 0.219 143 A C 2.194 179.701 177.584 -0.128 0.000 1.176 143 A CA 1.954 53.952 52.037 -0.065 0.000 0.631 143 A CB -0.493 18.496 19.000 -0.018 0.000 0.814 143 A HN 0.466 nan 8.150 nan 0.000 0.446 144 M N -0.533 118.920 119.600 -0.244 0.000 2.132 144 M HA -0.145 4.351 4.480 0.027 0.000 0.263 144 M C 1.881 177.957 176.300 -0.374 0.000 1.065 144 M CA 1.533 56.627 55.300 -0.343 0.000 1.122 144 M CB -1.409 30.821 32.600 -0.617 0.000 1.365 144 M HN 0.541 nan 8.290 nan 0.000 0.411 145 E N 0.313 120.244 120.200 -0.447 0.000 2.118 145 E HA -0.205 4.161 4.350 0.027 0.000 0.195 145 E C 1.883 178.466 176.600 -0.028 0.000 0.992 145 E CA 1.100 57.409 56.400 -0.152 0.000 0.804 145 E CB -0.160 29.491 29.700 -0.081 0.000 0.741 145 E HN 0.580 nan 8.360 nan 0.000 0.458 146 E N 0.494 120.653 120.200 -0.069 0.000 2.153 146 E HA -0.160 4.206 4.350 0.027 0.000 0.194 146 E C 2.093 178.661 176.600 -0.053 0.000 0.988 146 E CA 0.588 56.968 56.400 -0.033 0.000 0.811 146 E CB -0.035 29.643 29.700 -0.036 0.000 0.746 146 E HN 0.303 nan 8.360 nan 0.000 0.466 147 L N 0.305 121.476 121.223 -0.088 0.000 2.141 147 L HA -0.158 4.198 4.340 0.027 0.000 0.209 147 L C 2.403 179.200 176.870 -0.123 0.000 1.094 147 L CA 0.547 55.324 54.840 -0.105 0.000 0.763 147 L CB -0.437 41.553 42.059 -0.116 0.000 0.908 147 L HN 0.040 nan 8.230 nan 0.000 0.437 148 V N -0.268 119.558 119.914 -0.147 0.000 2.295 148 V HA -0.272 3.865 4.120 0.027 0.000 0.246 148 V C 1.961 177.972 176.094 -0.139 0.000 1.049 148 V CA 1.879 64.047 62.300 -0.220 0.000 1.024 148 V CB -0.476 31.066 31.823 -0.469 0.000 0.648 148 V HN 0.425 nan 8.190 nan 0.000 0.447 149 D N -0.447 119.932 120.400 -0.034 0.000 2.350 149 D HA -0.102 4.554 4.640 0.027 0.000 0.216 149 D C 1.917 178.199 176.300 -0.030 0.000 0.968 149 D CA 0.722 54.726 54.000 0.007 0.000 0.894 149 D CB 0.041 40.878 40.800 0.063 0.000 0.909 149 D HN 0.415 nan 8.370 nan 0.000 0.520 150 E N -0.814 119.355 120.200 -0.052 0.000 2.472 150 E HA 0.217 4.583 4.350 0.027 0.000 0.196 150 E C 1.389 177.947 176.600 -0.069 0.000 1.033 150 E CA 0.361 56.729 56.400 -0.054 0.000 0.886 150 E CB 0.420 30.087 29.700 -0.056 0.000 0.944 150 E HN 0.212 nan 8.360 nan 0.000 0.492 151 G N 0.251 108.997 108.800 -0.090 0.000 2.176 151 G HA2 -0.294 3.682 3.960 0.027 0.000 0.253 151 G HA3 -0.294 3.682 3.960 0.027 0.000 0.253 151 G C 0.992 175.838 174.900 -0.090 0.000 0.979 151 G CA 0.513 45.551 45.100 -0.103 0.000 0.641 151 G HN 0.311 nan 8.290 nan 0.000 0.530 152 L N -0.197 120.970 121.223 -0.094 0.000 2.156 152 L HA 0.240 4.596 4.340 0.027 0.000 0.208 152 L C 1.510 178.327 176.870 -0.089 0.000 1.095 152 L CA 1.720 56.502 54.840 -0.096 0.000 0.770 152 L CB -0.433 41.537 42.059 -0.149 0.000 0.914 152 L HN 0.608 nan 8.230 nan 0.000 0.439 153 V N -4.484 115.362 119.914 -0.113 0.000 2.925 153 V HA 0.385 4.521 4.120 0.027 0.000 0.311 153 V C 0.390 176.408 176.094 -0.125 0.000 1.104 153 V CA -0.921 61.320 62.300 -0.099 0.000 0.954 153 V CB 2.375 34.129 31.823 -0.116 0.000 1.022 153 V HN -0.052 nan 8.190 nan 0.000 0.427 154 K N 2.209 122.546 120.400 -0.105 0.000 2.262 154 K HA 0.546 4.882 4.320 0.027 0.000 0.200 154 K C 0.593 177.105 176.600 -0.147 0.000 1.049 154 K CA 1.320 57.514 56.287 -0.155 0.000 0.979 154 K CB 0.761 33.173 32.500 -0.146 0.000 0.773 154 K HN 1.100 nan 8.250 nan 0.000 0.474 155 A N 1.389 124.149 122.820 -0.100 0.000 2.539 155 A HA 0.711 5.047 4.320 0.027 0.000 0.296 155 A C -0.754 176.812 177.584 -0.030 0.000 1.073 155 A CA -0.895 51.107 52.037 -0.058 0.000 0.700 155 A CB 1.270 20.291 19.000 0.034 0.000 1.296 155 A HN 0.185 nan 8.150 nan 0.000 0.405 156 I N -1.050 119.513 120.570 -0.011 0.000 2.785 156 I HA 0.991 5.177 4.170 0.027 0.000 0.302 156 I C 0.149 176.382 176.117 0.194 0.000 1.069 156 I CA -0.822 60.483 61.300 0.008 0.000 1.045 156 I CB 2.279 40.134 38.000 -0.242 0.000 1.236 156 I HN 0.895 nan 8.210 nan 0.000 0.429 157 G N 3.910 112.825 108.800 0.191 0.000 2.706 157 G HA2 0.733 4.709 3.960 0.027 0.000 0.307 157 G HA3 0.733 4.709 3.960 0.027 0.000 0.307 157 G C -1.242 173.674 174.900 0.026 0.000 1.307 157 G CA -0.849 44.347 45.100 0.161 0.000 0.790 157 G HN 0.954 nan 8.290 nan 0.000 0.503 158 I N -2.773 117.668 120.570 -0.216 0.000 3.174 158 I HA 0.890 5.076 4.170 0.027 0.000 0.313 158 I C -0.894 175.035 176.117 -0.314 0.000 1.155 158 I CA -1.112 59.869 61.300 -0.531 0.000 0.977 158 I CB 2.194 39.378 38.000 -1.359 0.000 1.248 158 I HN 0.623 nan 8.210 nan 0.000 0.453 159 S N 2.006 117.581 115.700 -0.209 0.000 2.546 159 S HA 0.428 4.915 4.470 0.027 0.000 0.272 159 S C -0.256 174.378 174.600 0.055 0.000 1.140 159 S CA -0.448 57.717 58.200 -0.058 0.000 0.920 159 S CB 0.884 64.011 63.200 -0.122 0.000 1.083 159 S HN 0.920 nan 8.310 nan 0.000 0.476 160 N N 1.114 119.839 118.700 0.042 0.000 2.782 160 N HA -0.146 4.611 4.740 0.027 0.000 0.251 160 N C -1.138 174.475 175.510 0.172 0.000 1.101 160 N CA 0.876 53.952 53.050 0.043 0.000 0.764 160 N CB -1.434 36.783 38.487 -0.449 0.000 1.122 160 N HN 0.457 nan 8.380 nan 0.000 0.561 161 F N 1.945 121.857 119.950 -0.063 0.000 2.410 161 F HA 0.265 4.807 4.527 0.025 0.000 0.348 161 F C 1.442 177.230 175.800 -0.020 0.000 1.106 161 F CA -1.253 56.706 58.000 -0.069 0.000 1.163 161 F CB 0.588 39.542 39.000 -0.076 0.000 1.129 161 F HN 0.073 nan 8.300 nan 0.000 0.516 162 N N 1.833 120.558 118.700 0.042 0.000 2.379 162 N HA 0.013 4.769 4.740 0.027 0.000 0.260 162 N C 1.278 176.781 175.510 -0.011 0.000 1.254 162 N CA -0.152 52.919 53.050 0.034 0.000 0.958 162 N CB -0.109 38.348 38.487 -0.049 0.000 1.208 162 N HN 0.691 nan 8.380 nan 0.000 0.532 163 H N -0.051 118.883 119.070 -0.228 0.000 2.387 163 H HA -0.051 4.523 4.556 0.030 0.000 0.299 163 H C 1.182 176.256 175.328 -0.423 0.000 1.099 163 H CA 1.420 57.219 56.048 -0.415 0.000 1.315 163 H CB -0.062 29.183 29.762 -0.862 0.000 1.380 163 H HN 0.514 nan 8.280 nan 0.000 0.513 164 L N 0.389 121.099 121.223 -0.856 0.000 2.201 164 L HA -0.133 4.224 4.340 0.027 0.000 0.212 164 L C 2.811 179.481 176.870 -0.335 0.000 1.105 164 L CA 0.987 55.408 54.840 -0.697 0.000 0.775 164 L CB -0.265 41.486 42.059 -0.514 0.000 0.913 164 L HN 0.340 nan 8.230 nan 0.000 0.440 165 Q N -0.756 118.909 119.800 -0.225 0.000 2.096 165 Q HA -0.110 4.246 4.340 0.027 0.000 0.197 165 Q C 2.371 178.418 176.000 0.078 0.000 0.964 165 Q CA 1.000 56.740 55.803 -0.106 0.000 0.838 165 Q CB 0.028 28.628 28.738 -0.229 0.000 0.906 165 Q HN 0.305 nan 8.270 nan 0.000 0.444 166 V N 1.517 121.499 119.914 0.113 0.000 2.287 166 V HA -0.300 3.836 4.120 0.027 0.000 0.248 166 V C 2.211 178.341 176.094 0.060 0.000 1.053 166 V CA 2.240 64.613 62.300 0.121 0.000 1.027 166 V CB -0.626 31.344 31.823 0.246 0.000 0.646 166 V HN 0.449 nan 8.190 nan 0.000 0.447 167 E N -0.370 119.843 120.200 0.022 0.000 2.153 167 E HA -0.241 4.125 4.350 0.027 0.000 0.194 167 E C 2.260 178.836 176.600 -0.039 0.000 0.988 167 E CA 1.401 57.813 56.400 0.021 0.000 0.811 167 E CB -0.154 29.476 29.700 -0.117 0.000 0.746 167 E HN 0.555 nan 8.360 nan 0.000 0.466 168 M N 0.277 119.833 119.600 -0.073 0.000 2.108 168 M HA -0.177 4.320 4.480 0.027 0.000 0.261 168 M C 2.239 178.495 176.300 -0.073 0.000 1.066 168 M CA 1.432 56.693 55.300 -0.065 0.000 1.107 168 M CB -0.163 32.398 32.600 -0.064 0.000 1.356 168 M HN 0.232 nan 8.290 nan 0.000 0.406 169 I N 0.015 120.517 120.570 -0.113 0.000 2.202 169 I HA -0.304 3.882 4.170 0.027 0.000 0.242 169 I C 2.136 178.123 176.117 -0.217 0.000 1.091 169 I CA 1.164 62.306 61.300 -0.264 0.000 1.368 169 I CB -0.400 37.272 38.000 -0.547 0.000 1.058 169 I HN 0.272 nan 8.210 nan 0.000 0.410 170 L N 0.612 121.751 121.223 -0.139 0.000 2.187 170 L HA -0.188 4.169 4.340 0.027 0.000 0.213 170 L C 1.321 178.165 176.870 -0.043 0.000 1.100 170 L CA 1.048 55.839 54.840 -0.081 0.000 0.765 170 L CB -0.586 41.461 42.059 -0.020 0.000 0.904 170 L HN 0.351 nan 8.230 nan 0.000 0.437 171 N N -0.180 118.498 118.700 -0.037 0.000 2.235 171 N HA 0.018 4.774 4.740 0.027 0.000 0.209 171 N C 0.302 175.802 175.510 -0.018 0.000 1.122 171 N CA 0.138 53.177 53.050 -0.019 0.000 0.845 171 N CB 0.159 38.637 38.487 -0.014 0.000 1.004 171 N HN 0.211 nan 8.380 nan 0.000 0.499 172 K N 2.275 122.660 120.400 -0.026 0.000 2.472 172 K HA 0.054 4.390 4.320 0.027 0.000 0.280 172 K C -2.409 174.200 176.600 0.014 0.000 1.028 172 K CA -1.063 55.224 56.287 0.000 0.000 1.045 172 K CB 0.422 32.934 32.500 0.020 0.000 0.902 172 K HN -0.106 nan 8.250 nan 0.000 0.478 173 P HA 0.024 nan 4.420 nan 0.000 0.262 173 P C 0.066 177.378 177.300 0.021 0.000 1.199 173 P CA 0.633 63.741 63.100 0.014 0.000 0.763 173 P CB 0.758 32.467 31.700 0.013 0.000 0.790 174 G N 2.351 111.158 108.800 0.012 0.000 2.143 174 G HA2 -0.272 3.705 3.960 0.027 0.000 0.249 174 G HA3 -0.272 3.705 3.960 0.027 0.000 0.249 174 G C -0.006 174.901 174.900 0.011 0.000 0.981 174 G CA -0.364 44.739 45.100 0.005 0.000 0.665 174 G HN 0.603 nan 8.290 nan 0.000 0.528 175 L N 0.396 121.638 121.223 0.031 0.000 2.640 175 L HA 0.377 4.734 4.340 0.027 0.000 0.280 175 L C 1.462 178.331 176.870 -0.001 0.000 1.229 175 L CA 1.906 56.785 54.840 0.065 0.000 0.919 175 L CB 0.565 42.655 42.059 0.052 0.000 1.168 175 L HN 0.318 nan 8.230 nan 0.000 0.496 176 K N 3.534 123.908 120.400 -0.044 0.000 2.240 176 K HA 0.111 4.447 4.320 0.027 0.000 0.202 176 K C -0.582 175.728 176.600 -0.484 0.000 1.053 176 K CA 0.136 56.217 56.287 -0.343 0.000 0.973 176 K CB 0.276 32.455 32.500 -0.535 0.000 0.924 176 K HN 0.553 nan 8.250 nan 0.000 0.477 177 Y N 1.957 122.363 120.300 0.177 0.000 2.350 177 Y HA 0.349 4.914 4.550 0.026 0.000 0.338 177 Y C -0.524 175.588 175.900 0.352 0.000 0.961 177 Y CA -1.127 57.087 58.100 0.191 0.000 1.100 177 Y CB 1.517 40.039 38.460 0.104 0.000 1.179 177 Y HN -0.194 nan 8.280 nan 0.000 0.454 178 K N 4.681 125.290 120.400 0.348 0.000 2.258 178 K HA 0.208 4.545 4.320 0.027 0.000 0.264 178 K C -2.445 174.333 176.600 0.298 0.000 1.007 178 K CA -1.613 54.807 56.287 0.222 0.000 0.941 178 K CB 0.125 32.678 32.500 0.088 0.000 0.966 178 K HN 0.339 nan 8.250 nan 0.000 0.480 179 P HA -0.046 nan 4.420 nan 0.000 0.268 179 P C -0.502 176.845 177.300 0.079 0.000 1.204 179 P CA 0.213 63.382 63.100 0.115 0.000 0.768 179 P CB 1.062 32.587 31.700 -0.290 0.000 0.842 180 A N 3.442 126.330 122.820 0.114 0.000 2.030 180 A HA 0.211 4.548 4.320 0.027 0.000 0.215 180 A C 0.753 178.350 177.584 0.023 0.000 1.164 180 A CA 0.979 53.054 52.037 0.063 0.000 0.697 180 A CB 0.111 19.161 19.000 0.083 0.000 0.827 180 A HN 0.431 nan 8.150 nan 0.000 0.457 181 V N 0.107 120.031 119.914 0.017 0.000 2.841 181 V HA 0.304 4.441 4.120 0.027 0.000 0.310 181 V C -0.941 175.125 176.094 -0.047 0.000 1.090 181 V CA -0.933 61.364 62.300 -0.006 0.000 0.930 181 V CB 1.960 33.798 31.823 0.025 0.000 1.014 181 V HN 0.497 nan 8.190 nan 0.000 0.425 182 N N 2.665 121.339 118.700 -0.044 0.000 2.407 182 N HA 0.409 5.166 4.740 0.027 0.000 0.277 182 N C -0.922 174.582 175.510 -0.010 0.000 0.995 182 N CA -0.459 52.558 53.050 -0.054 0.000 0.903 182 N CB 1.618 40.088 38.487 -0.028 0.000 1.218 182 N HN 0.807 nan 8.380 nan 0.000 0.487 183 Q N 5.697 125.501 119.800 0.006 0.000 2.325 183 Q HA 0.456 4.813 4.340 0.027 0.000 0.262 183 Q C -0.951 175.101 176.000 0.088 0.000 0.968 183 Q CA -0.626 55.220 55.803 0.072 0.000 0.877 183 Q CB 0.830 29.636 28.738 0.115 0.000 1.253 183 Q HN 0.684 nan 8.270 nan 0.000 0.448 184 I N -0.524 120.017 120.570 -0.047 0.000 3.074 184 I HA 0.554 4.740 4.170 0.027 0.000 0.310 184 I C -0.670 174.942 176.117 -0.842 0.000 1.153 184 I CA -1.256 59.860 61.300 -0.306 0.000 0.993 184 I CB 2.080 39.999 38.000 -0.136 0.000 1.237 184 I HN 0.550 nan 8.210 nan 0.000 0.443 185 E N 2.111 121.575 120.200 -1.227 0.000 2.376 185 E HA 0.275 4.641 4.350 0.027 0.000 0.266 185 E C -1.545 174.792 176.600 -0.437 0.000 1.009 185 E CA -0.128 55.680 56.400 -0.987 0.000 0.902 185 E CB 0.975 30.358 29.700 -0.528 0.000 0.972 185 E HN 0.718 nan 8.360 nan 0.000 0.439 186 C N 7.142 126.286 119.300 -0.261 0.000 2.947 186 C HA 0.450 4.926 4.460 0.027 0.000 0.401 186 C C -1.386 173.572 174.990 -0.053 0.000 1.019 186 C CA -0.372 58.511 59.018 -0.225 0.000 1.230 186 C CB 0.283 27.925 27.740 -0.163 0.000 1.644 186 C HN 0.965 nan 8.230 nan 0.000 0.523 187 H N 2.554 121.698 119.070 0.124 0.000 2.918 187 H HA 0.410 4.983 4.556 0.027 0.000 0.303 187 H C -2.830 172.664 175.328 0.275 0.000 1.380 187 H CA -1.194 54.975 56.048 0.203 0.000 1.134 187 H CB 0.665 30.518 29.762 0.153 0.000 1.842 187 H HN 0.096 nan 8.280 nan 0.000 0.533 188 P HA -0.093 nan 4.420 nan 0.000 0.225 188 P C 0.477 178.047 177.300 0.449 0.000 1.148 188 P CA 1.262 64.537 63.100 0.290 0.000 0.779 188 P CB -0.088 31.639 31.700 0.046 0.000 0.780 189 Y N -1.893 118.766 120.300 0.598 0.000 2.482 189 Y HA 0.346 4.912 4.550 0.027 0.000 0.270 189 Y C 0.984 177.100 175.900 0.361 0.000 1.152 189 Y CA -0.612 57.783 58.100 0.491 0.000 1.292 189 Y CB -0.161 38.636 38.460 0.563 0.000 1.070 189 Y HN -0.129 nan 8.280 nan 0.000 0.528 190 L N 0.470 121.795 121.223 0.171 0.000 2.489 190 L HA 0.289 4.645 4.340 0.027 0.000 0.257 190 L C 0.921 177.717 176.870 -0.124 0.000 1.215 190 L CA 0.063 54.855 54.840 -0.079 0.000 0.915 190 L CB 0.345 42.215 42.059 -0.315 0.000 1.146 190 L HN 0.066 nan 8.230 nan 0.000 0.494 191 T N -1.902 112.667 114.554 0.025 0.000 3.023 191 T HA -0.001 4.365 4.350 0.027 0.000 0.266 191 T C 0.679 175.359 174.700 -0.034 0.000 1.093 191 T CA 0.600 62.722 62.100 0.036 0.000 1.129 191 T CB -0.153 68.781 68.868 0.111 0.000 0.899 191 T HN 0.564 nan 8.240 nan 0.000 0.491 192 Q N 0.011 119.787 119.800 -0.039 0.000 2.487 192 Q HA -0.223 4.134 4.340 0.027 0.000 0.279 192 Q C 0.558 176.522 176.000 -0.061 0.000 1.228 192 Q CA 0.939 56.714 55.803 -0.046 0.000 0.873 192 Q CB -1.858 26.842 28.738 -0.063 0.000 1.260 192 Q HN 0.677 nan 8.270 nan 0.000 0.471 193 E N 0.691 120.847 120.200 -0.073 0.000 2.077 193 E HA -0.136 4.230 4.350 0.027 0.000 0.193 193 E C 1.777 178.284 176.600 -0.156 0.000 0.989 193 E CA 1.502 57.844 56.400 -0.096 0.000 0.800 193 E CB 0.095 29.742 29.700 -0.087 0.000 0.746 193 E HN 0.375 nan 8.360 nan 0.000 0.452 194 K N -0.070 120.165 120.400 -0.275 0.000 2.025 194 K HA -0.122 4.214 4.320 0.027 0.000 0.207 194 K C 2.101 178.497 176.600 -0.340 0.000 1.049 194 K CA 0.928 56.869 56.287 -0.578 0.000 0.933 194 K CB -0.201 31.503 32.500 -1.326 0.000 0.714 194 K HN 0.066 nan 8.250 nan 0.000 0.438 195 L N 1.573 122.774 121.223 -0.036 0.000 2.093 195 L HA -0.085 4.271 4.340 0.027 0.000 0.208 195 L C 1.887 178.865 176.870 0.181 0.000 1.085 195 L CA 1.422 56.441 54.840 0.298 0.000 0.755 195 L CB -0.217 42.029 42.059 0.312 0.000 0.904 195 L HN 0.138 nan 8.230 nan 0.000 0.435 196 I N -0.711 119.890 120.570 0.050 0.000 2.226 196 I HA -0.293 3.894 4.170 0.027 0.000 0.245 196 I C 2.502 178.625 176.117 0.010 0.000 1.100 196 I CA 1.353 62.660 61.300 0.013 0.000 1.374 196 I CB -0.240 37.732 38.000 -0.046 0.000 1.057 196 I HN 0.404 nan 8.210 nan 0.000 0.413 197 Q N 0.613 120.410 119.800 -0.005 0.000 2.084 197 Q HA -0.275 4.081 4.340 0.027 0.000 0.202 197 Q C 2.116 178.139 176.000 0.039 0.000 0.978 197 Q CA 1.883 57.680 55.803 -0.009 0.000 0.844 197 Q CB -0.626 28.087 28.738 -0.041 0.000 0.898 197 Q HN 0.554 nan 8.270 nan 0.000 0.426 198 Y N -0.195 120.117 120.300 0.021 0.000 2.097 198 Y HA -0.288 4.278 4.550 0.026 0.000 0.282 198 Y C 2.246 178.186 175.900 0.066 0.000 1.152 198 Y CA 1.921 60.075 58.100 0.090 0.000 1.136 198 Y CB -0.784 37.818 38.460 0.237 0.000 0.975 198 Y HN 0.287 nan 8.280 nan 0.000 0.498 199 C N 0.631 119.941 119.300 0.017 0.000 2.432 199 C HA -0.227 4.249 4.460 0.027 0.000 0.277 199 C C 2.639 177.538 174.990 -0.153 0.000 1.249 199 C CA 1.544 60.497 59.018 -0.108 0.000 1.725 199 C CB -1.250 26.503 27.740 0.022 0.000 2.028 199 C HN 0.643 nan 8.230 nan 0.000 0.477 200 Q N 0.897 120.640 119.800 -0.095 0.000 2.124 200 Q HA -0.164 4.193 4.340 0.027 0.000 0.202 200 Q C 2.362 178.295 176.000 -0.113 0.000 0.977 200 Q CA 1.912 57.661 55.803 -0.090 0.000 0.850 200 Q CB -0.303 28.394 28.738 -0.068 0.000 0.901 200 Q HN 0.860 nan 8.270 nan 0.000 0.429 201 S N 0.270 115.887 115.700 -0.139 0.000 2.474 201 S HA -0.050 4.436 4.470 0.027 0.000 0.235 201 S C 1.440 175.936 174.600 -0.173 0.000 0.997 201 S CA 0.665 58.785 58.200 -0.133 0.000 0.949 201 S CB 0.123 63.258 63.200 -0.108 0.000 0.766 201 S HN 0.117 nan 8.310 nan 0.000 0.517 202 K N 0.701 120.949 120.400 -0.253 0.000 2.372 202 K HA 0.319 4.655 4.320 0.027 0.000 0.200 202 K C 1.268 177.784 176.600 -0.140 0.000 1.022 202 K CA 0.508 56.657 56.287 -0.230 0.000 1.125 202 K CB -0.177 32.109 32.500 -0.356 0.000 0.855 202 K HN 0.548 nan 8.250 nan 0.000 0.524 203 G N 1.992 110.725 108.800 -0.113 0.000 2.143 203 G HA2 -0.259 3.718 3.960 0.027 0.000 0.248 203 G HA3 -0.259 3.718 3.960 0.027 0.000 0.248 203 G C 0.068 174.930 174.900 -0.063 0.000 0.991 203 G CA -0.088 44.968 45.100 -0.073 0.000 0.689 203 G HN 0.313 nan 8.290 nan 0.000 0.522 204 I N 0.992 121.512 120.570 -0.082 0.000 2.325 204 I HA 0.321 4.507 4.170 0.027 0.000 0.291 204 I C 0.870 176.955 176.117 -0.054 0.000 1.019 204 I CA -0.853 60.408 61.300 -0.065 0.000 1.302 204 I CB 1.463 39.415 38.000 -0.080 0.000 1.401 204 I HN -0.123 nan 8.210 nan 0.000 0.485 205 V N 7.727 127.617 119.914 -0.040 0.000 2.583 205 V HA 0.158 4.295 4.120 0.027 0.000 0.287 205 V C 0.274 176.348 176.094 -0.033 0.000 1.051 205 V CA -0.422 61.853 62.300 -0.042 0.000 1.010 205 V CB 1.673 33.468 31.823 -0.047 0.000 0.988 205 V HN 0.370 nan 8.190 nan 0.000 0.478 206 V N 4.389 124.281 119.914 -0.036 0.000 2.427 206 V HA 0.379 4.516 4.120 0.027 0.000 0.286 206 V C 0.334 176.418 176.094 -0.018 0.000 1.034 206 V CA -0.286 61.998 62.300 -0.027 0.000 0.893 206 V CB 1.920 33.721 31.823 -0.037 0.000 0.982 206 V HN 0.976 nan 8.190 nan 0.000 0.452 207 T N 4.393 118.954 114.554 0.011 0.000 2.794 207 T HA 0.631 4.997 4.350 0.027 0.000 0.280 207 T C 0.065 174.788 174.700 0.039 0.000 0.987 207 T CA -0.262 61.867 62.100 0.049 0.000 0.993 207 T CB 1.487 70.424 68.868 0.116 0.000 0.939 207 T HN 0.863 nan 8.240 nan 0.000 0.449 208 A N 3.661 126.500 122.820 0.032 0.000 2.252 208 A HA 0.644 4.981 4.320 0.027 0.000 0.309 208 A C -0.454 177.206 177.584 0.127 0.000 1.285 208 A CA -0.704 51.338 52.037 0.008 0.000 0.900 208 A CB -0.142 18.843 19.000 -0.024 0.000 1.157 208 A HN 0.805 nan 8.150 nan 0.000 0.536 209 Y N 1.021 121.382 120.300 0.102 0.000 2.519 209 Y HA 0.591 5.157 4.550 0.026 0.000 0.324 209 Y C 0.571 176.591 175.900 0.200 0.000 1.214 209 Y CA -1.603 56.586 58.100 0.148 0.000 1.260 209 Y CB 0.215 38.765 38.460 0.151 0.000 1.311 209 Y HN 0.761 nan 8.280 nan 0.000 0.505 210 S N 1.379 117.420 115.700 0.568 0.000 3.477 210 S HA -0.129 4.358 4.470 0.027 0.000 0.371 210 S C -1.793 173.003 174.600 0.328 0.000 0.965 210 S CA 0.698 59.158 58.200 0.433 0.000 1.239 210 S CB -1.314 62.208 63.200 0.535 0.000 0.918 210 S HN 0.840 nan 8.310 nan 0.000 0.498 211 P HA 0.011 nan 4.420 nan 0.000 0.229 211 P C 0.885 178.285 177.300 0.167 0.000 1.160 211 P CA 0.693 63.925 63.100 0.221 0.000 0.777 211 P CB 0.014 31.811 31.700 0.163 0.000 0.814 212 L N -1.592 119.703 121.223 0.119 0.000 2.628 212 L HA 0.375 4.732 4.340 0.027 0.000 0.229 212 L C 1.408 178.286 176.870 0.014 0.000 1.137 212 L CA 0.485 55.357 54.840 0.054 0.000 0.909 212 L CB -0.783 41.304 42.059 0.046 0.000 1.137 212 L HN 0.056 nan 8.230 nan 0.000 0.470 213 G N -0.202 108.606 108.800 0.013 0.000 2.136 213 G HA2 -0.332 3.644 3.960 0.027 0.000 0.242 213 G HA3 -0.332 3.644 3.960 0.027 0.000 0.242 213 G C 0.535 175.504 174.900 0.116 0.000 0.989 213 G CA 0.317 45.419 45.100 0.004 0.000 0.682 213 G HN 0.304 nan 8.290 nan 0.000 0.522 214 S N -0.324 115.432 115.700 0.094 0.000 3.550 214 S HA -0.158 4.328 4.470 0.027 0.000 0.372 214 S C 0.123 174.697 174.600 -0.043 0.000 0.966 214 S CA 1.202 59.419 58.200 0.028 0.000 1.229 214 S CB -0.363 62.903 63.200 0.110 0.000 0.917 214 S HN 0.677 nan 8.310 nan 0.000 0.496 215 P HA -0.081 nan 4.420 nan 0.000 0.222 215 P C 0.815 178.039 177.300 -0.125 0.000 1.147 215 P CA 1.475 64.551 63.100 -0.040 0.000 0.790 215 P CB -0.184 31.498 31.700 -0.029 0.000 0.780 216 D N -0.276 120.001 120.400 -0.205 0.000 2.328 216 D HA -0.060 4.596 4.640 0.027 0.000 0.226 216 D C 0.737 176.772 176.300 -0.442 0.000 1.066 216 D CA -0.232 53.598 54.000 -0.282 0.000 0.861 216 D CB -0.841 39.784 40.800 -0.291 0.000 0.912 216 D HN 0.265 nan 8.370 nan 0.000 0.521 217 R N 0.730 120.919 120.500 -0.519 0.000 2.583 217 R HA 0.071 4.428 4.340 0.027 0.000 0.274 217 R C -1.770 174.092 176.300 -0.731 0.000 0.998 217 R CA -0.723 54.876 56.100 -0.835 0.000 1.081 217 R CB -0.219 29.525 30.300 -0.926 0.000 0.940 217 R HN -0.136 nan 8.270 nan 0.000 0.413 218 P HA -0.107 nan 4.420 nan 0.000 0.222 218 P C 0.104 177.363 177.300 -0.068 0.000 1.147 218 P CA 1.066 64.012 63.100 -0.258 0.000 0.790 218 P CB -0.060 31.619 31.700 -0.035 0.000 0.780 219 W N -1.640 119.704 121.300 0.074 0.000 3.239 219 W HA 0.681 5.358 4.660 0.028 0.000 0.368 219 W C 0.020 176.594 176.519 0.093 0.000 1.154 219 W CA -0.992 56.400 57.345 0.077 0.000 1.860 219 W CB -1.240 28.273 29.460 0.088 0.000 1.094 219 W HN -0.178 nan 8.180 nan 0.000 0.643 220 A N 2.115 124.931 122.820 -0.008 0.000 2.498 220 A HA 0.395 4.731 4.320 0.027 0.000 0.239 220 A C 0.126 177.790 177.584 0.134 0.000 1.068 220 A CA 0.008 52.095 52.037 0.083 0.000 0.766 220 A CB 0.243 19.236 19.000 -0.012 0.000 1.003 220 A HN 0.383 nan 8.150 nan 0.000 0.497 221 K N 2.498 123.002 120.400 0.173 0.000 2.259 221 K HA 0.424 4.761 4.320 0.027 0.000 0.252 221 K C -2.181 174.474 176.600 0.092 0.000 0.936 221 K CA -1.797 54.567 56.287 0.128 0.000 0.810 221 K CB 1.750 34.338 32.500 0.147 0.000 1.143 221 K HN 0.273 nan 8.250 nan 0.000 0.427 222 P HA -0.232 nan 4.420 nan 0.000 0.218 222 P C -0.083 177.233 177.300 0.026 0.000 1.146 222 P CA 1.324 64.444 63.100 0.033 0.000 0.813 222 P CB 0.219 31.933 31.700 0.024 0.000 0.778 223 E N -1.317 118.906 120.200 0.039 0.000 2.427 223 E HA -0.023 4.344 4.350 0.027 0.000 0.196 223 E C 0.337 176.939 176.600 0.004 0.000 1.028 223 E CA 0.147 56.558 56.400 0.020 0.000 0.864 223 E CB -0.581 29.139 29.700 0.033 0.000 0.813 223 E HN 0.283 nan 8.360 nan 0.000 0.514 224 D N 2.503 122.930 120.400 0.044 0.000 2.423 224 D HA 0.060 4.716 4.640 0.027 0.000 0.238 224 D C -1.975 174.233 176.300 -0.154 0.000 1.142 224 D CA -1.427 52.588 54.000 0.025 0.000 0.884 224 D CB 0.311 41.242 40.800 0.219 0.000 1.199 224 D HN -0.042 nan 8.370 nan 0.000 0.438 225 P HA 0.078 nan 4.420 nan 0.000 0.271 225 P C -0.706 176.442 177.300 -0.253 0.000 1.233 225 P CA -0.342 62.491 63.100 -0.444 0.000 0.789 225 P CB 0.545 31.741 31.700 -0.840 0.000 0.951 226 S N 0.700 116.357 115.700 -0.072 0.000 2.756 226 S HA 0.286 4.773 4.470 0.027 0.000 0.303 226 S C 0.932 175.542 174.600 0.017 0.000 1.135 226 S CA -0.704 57.486 58.200 -0.015 0.000 1.066 226 S CB -0.110 63.075 63.200 -0.025 0.000 1.008 226 S HN 0.286 nan 8.310 nan 0.000 0.482 227 L N 4.354 125.536 121.223 -0.068 0.000 2.042 227 L HA -0.080 4.277 4.340 0.027 0.000 0.210 227 L C 2.106 178.917 176.870 -0.100 0.000 1.076 227 L CA 1.433 56.145 54.840 -0.214 0.000 0.749 227 L CB -0.346 41.528 42.059 -0.309 0.000 0.893 227 L HN 0.678 nan 8.230 nan 0.000 0.432 228 L N -0.769 120.419 121.223 -0.058 0.000 2.275 228 L HA -0.172 4.184 4.340 0.027 0.000 0.215 228 L C 1.829 178.680 176.870 -0.032 0.000 1.119 228 L CA 1.061 55.879 54.840 -0.036 0.000 0.790 228 L CB -0.232 41.813 42.059 -0.023 0.000 0.919 228 L HN 0.295 nan 8.230 nan 0.000 0.443 229 E N -1.236 118.945 120.200 -0.031 0.000 2.476 229 E HA -0.016 4.351 4.350 0.027 0.000 0.196 229 E C 0.010 176.589 176.600 -0.034 0.000 1.029 229 E CA -0.270 56.112 56.400 -0.030 0.000 0.896 229 E CB 0.342 30.025 29.700 -0.028 0.000 1.012 229 E HN 0.192 nan 8.360 nan 0.000 0.475 230 D N 2.025 122.404 120.400 -0.035 0.000 2.358 230 D HA -0.006 4.650 4.640 0.027 0.000 0.258 230 D C -1.420 174.843 176.300 -0.062 0.000 1.223 230 D CA -1.984 51.987 54.000 -0.048 0.000 0.886 230 D CB 1.290 42.070 40.800 -0.033 0.000 1.120 230 D HN -0.021 nan 8.370 nan 0.000 0.482 231 P HA -0.077 nan 4.420 nan 0.000 0.223 231 P C 1.018 178.291 177.300 -0.046 0.000 1.151 231 P CA 0.628 63.699 63.100 -0.049 0.000 0.787 231 P CB 0.449 32.120 31.700 -0.047 0.000 0.788 232 R N -0.241 120.209 120.500 -0.083 0.000 2.092 232 R HA 0.028 4.385 4.340 0.027 0.000 0.231 232 R C 2.512 178.831 176.300 0.032 0.000 1.119 232 R CA 1.093 57.164 56.100 -0.048 0.000 0.970 232 R CB -0.703 29.494 30.300 -0.172 0.000 0.864 232 R HN 0.253 nan 8.270 nan 0.000 0.440 233 I N 0.854 121.426 120.570 0.004 0.000 2.406 233 I HA -0.188 3.999 4.170 0.027 0.000 0.249 233 I C 1.922 178.052 176.117 0.022 0.000 1.122 233 I CA 1.142 62.470 61.300 0.045 0.000 1.431 233 I CB -0.212 37.794 38.000 0.009 0.000 1.087 233 I HN 0.088 nan 8.210 nan 0.000 0.424 234 K N 1.310 121.708 120.400 -0.003 0.000 2.103 234 K HA -0.158 4.178 4.320 0.027 0.000 0.207 234 K C 2.286 178.888 176.600 0.003 0.000 1.048 234 K CA 1.587 57.871 56.287 -0.006 0.000 0.930 234 K CB -0.269 32.221 32.500 -0.017 0.000 0.716 234 K HN 0.311 nan 8.250 nan 0.000 0.444 235 A N 1.365 124.191 122.820 0.009 0.000 1.902 235 A HA -0.139 4.198 4.320 0.027 0.000 0.217 235 A C 2.110 179.711 177.584 0.027 0.000 1.181 235 A CA 1.256 53.300 52.037 0.012 0.000 0.623 235 A CB -0.541 18.468 19.000 0.015 0.000 0.818 235 A HN 0.173 nan 8.150 nan 0.000 0.443 236 I N -0.286 120.319 120.570 0.058 0.000 2.226 236 I HA -0.267 3.919 4.170 0.027 0.000 0.245 236 I C 2.989 179.189 176.117 0.138 0.000 1.100 236 I CA 0.983 62.346 61.300 0.105 0.000 1.374 236 I CB -0.424 37.648 38.000 0.120 0.000 1.057 236 I HN 0.362 nan 8.210 nan 0.000 0.413 237 A N 0.935 123.799 122.820 0.074 0.000 1.908 237 A HA -0.222 4.114 4.320 0.027 0.000 0.218 237 A C 2.531 180.119 177.584 0.007 0.000 1.181 237 A CA 2.091 54.146 52.037 0.031 0.000 0.627 237 A CB -0.823 18.169 19.000 -0.013 0.000 0.818 237 A HN 0.453 nan 8.150 nan 0.000 0.445 238 A N -0.832 121.986 122.820 -0.003 0.000 1.969 238 A HA -0.102 4.234 4.320 0.027 0.000 0.218 238 A C 2.116 179.674 177.584 -0.044 0.000 1.169 238 A CA 1.601 53.623 52.037 -0.025 0.000 0.635 238 A CB -0.371 18.616 19.000 -0.023 0.000 0.810 238 A HN 0.450 nan 8.150 nan 0.000 0.445 239 K N -0.718 119.650 120.400 -0.053 0.000 2.063 239 K HA -0.163 4.174 4.320 0.027 0.000 0.208 239 K C 1.334 177.786 176.600 -0.246 0.000 1.048 239 K CA 1.512 57.708 56.287 -0.152 0.000 0.928 239 K CB -0.292 32.095 32.500 -0.187 0.000 0.713 239 K HN 0.659 nan 8.250 nan 0.000 0.442 240 H N -0.485 118.554 119.070 -0.052 0.000 2.539 240 H HA 0.064 4.637 4.556 0.028 0.000 0.269 240 H C 0.097 175.329 175.328 -0.160 0.000 0.980 240 H CA 0.072 56.067 56.048 -0.088 0.000 1.152 240 H CB 0.104 29.793 29.762 -0.122 0.000 1.407 240 H HN 0.289 nan 8.280 nan 0.000 0.564 241 N N 0.909 119.579 118.700 -0.050 0.000 2.754 241 N HA -0.152 4.604 4.740 0.027 0.000 0.248 241 N C -0.710 174.720 175.510 -0.133 0.000 1.093 241 N CA 0.381 53.387 53.050 -0.073 0.000 0.699 241 N CB -0.081 38.375 38.487 -0.052 0.000 1.016 241 N HN 0.169 nan 8.380 nan 0.000 0.552 242 K N -0.522 119.770 120.400 -0.181 0.000 2.378 242 K HA 0.482 4.819 4.320 0.027 0.000 0.244 242 K C 0.391 176.903 176.600 -0.148 0.000 1.039 242 K CA -0.336 55.792 56.287 -0.266 0.000 0.863 242 K CB 1.166 33.302 32.500 -0.607 0.000 1.326 242 K HN 0.198 nan 8.250 nan 0.000 0.460 243 T N -2.400 112.085 114.554 -0.115 0.000 2.847 243 T HA 0.071 4.437 4.350 0.027 0.000 0.279 243 T C 1.547 176.221 174.700 -0.044 0.000 0.984 243 T CA -0.012 62.053 62.100 -0.058 0.000 0.988 243 T CB 0.739 69.589 68.868 -0.029 0.000 1.040 243 T HN 0.681 nan 8.240 nan 0.000 0.528 244 T N -1.044 113.497 114.554 -0.022 0.000 2.788 244 T HA -0.079 4.287 4.350 0.027 0.000 0.268 244 T C 2.306 177.010 174.700 0.007 0.000 1.044 244 T CA 0.991 63.086 62.100 -0.009 0.000 1.139 244 T CB -1.013 67.847 68.868 -0.013 0.000 0.867 244 T HN 0.827 nan 8.240 nan 0.000 0.454 245 A N 1.494 124.320 122.820 0.010 0.000 1.933 245 A HA -0.113 4.223 4.320 0.027 0.000 0.218 245 A C 2.466 180.080 177.584 0.051 0.000 1.175 245 A CA 1.687 53.743 52.037 0.032 0.000 0.628 245 A CB -0.885 18.135 19.000 0.033 0.000 0.814 245 A HN 0.641 nan 8.150 nan 0.000 0.444 246 Q N -0.647 119.174 119.800 0.036 0.000 2.124 246 Q HA -0.106 4.250 4.340 0.027 0.000 0.202 246 Q C 2.102 178.202 176.000 0.166 0.000 0.977 246 Q CA 1.582 57.426 55.803 0.069 0.000 0.850 246 Q CB -0.282 28.446 28.738 -0.017 0.000 0.901 246 Q HN 0.496 nan 8.270 nan 0.000 0.429 247 V N 0.865 120.849 119.914 0.117 0.000 2.343 247 V HA -0.253 3.884 4.120 0.027 0.000 0.247 247 V C 2.083 178.265 176.094 0.147 0.000 1.051 247 V CA 1.480 63.882 62.300 0.170 0.000 1.036 247 V CB -0.408 31.464 31.823 0.082 0.000 0.654 247 V HN 0.380 nan 8.190 nan 0.000 0.451 248 L N -0.891 120.396 121.223 0.107 0.000 2.201 248 L HA -0.133 4.223 4.340 0.027 0.000 0.212 248 L C 2.217 179.185 176.870 0.162 0.000 1.105 248 L CA 1.445 56.366 54.840 0.136 0.000 0.775 248 L CB -0.351 41.759 42.059 0.085 0.000 0.913 248 L HN 0.304 nan 8.230 nan 0.000 0.440 249 I N -0.875 119.758 120.570 0.106 0.000 2.480 249 I HA -0.171 4.016 4.170 0.027 0.000 0.251 249 I C 2.648 178.757 176.117 -0.014 0.000 1.124 249 I CA 0.467 61.795 61.300 0.047 0.000 1.444 249 I CB -0.076 37.936 38.000 0.021 0.000 1.098 249 I HN 0.128 nan 8.210 nan 0.000 0.428 250 R N 1.049 121.552 120.500 0.004 0.000 2.148 250 R HA -0.173 4.184 4.340 0.027 0.000 0.223 250 R C 2.118 178.378 176.300 -0.065 0.000 1.088 250 R CA 1.300 57.313 56.100 -0.145 0.000 0.985 250 R CB -0.705 29.436 30.300 -0.265 0.000 0.880 250 R HN 0.262 nan 8.270 nan 0.000 0.451 251 F N 2.516 122.407 119.950 -0.099 0.000 2.046 251 F HA -0.020 4.523 4.527 0.028 0.000 0.297 251 F C -1.032 174.719 175.800 -0.082 0.000 1.123 251 F CA 0.955 58.907 58.000 -0.081 0.000 1.199 251 F CB -1.117 37.864 39.000 -0.033 0.000 0.972 251 F HN 0.067 nan 8.300 nan 0.000 0.474 252 P HA -0.192 nan 4.420 nan 0.000 0.218 252 P C 1.966 179.114 177.300 -0.252 0.000 1.149 252 P CA 1.921 64.786 63.100 -0.391 0.000 0.817 252 P CB -0.392 31.178 31.700 -0.216 0.000 0.785 253 M N -0.548 118.934 119.600 -0.196 0.000 2.108 253 M HA -0.170 4.327 4.480 0.027 0.000 0.261 253 M C 2.175 178.368 176.300 -0.179 0.000 1.066 253 M CA 1.830 57.018 55.300 -0.186 0.000 1.107 253 M CB -0.841 31.613 32.600 -0.245 0.000 1.356 253 M HN -0.028 nan 8.290 nan 0.000 0.406 254 Q N -0.233 119.455 119.800 -0.187 0.000 2.444 254 Q HA -0.001 4.355 4.340 0.027 0.000 0.206 254 Q C 0.934 176.846 176.000 -0.147 0.000 0.948 254 Q CA 0.373 56.086 55.803 -0.151 0.000 0.946 254 Q CB 0.179 28.843 28.738 -0.123 0.000 1.027 254 Q HN 0.484 nan 8.270 nan 0.000 0.513 255 R N 0.557 120.937 120.500 -0.199 0.000 2.466 255 R HA 0.128 4.484 4.340 0.027 0.000 0.279 255 R C -0.230 175.983 176.300 -0.146 0.000 0.976 255 R CA -0.143 55.843 56.100 -0.190 0.000 1.081 255 R CB 0.322 30.452 30.300 -0.283 0.000 1.215 255 R HN 0.155 nan 8.270 nan 0.000 0.546 256 N N 0.906 119.530 118.700 -0.127 0.000 2.747 256 N HA -0.174 4.582 4.740 0.027 0.000 0.249 256 N C -0.661 174.790 175.510 -0.098 0.000 1.107 256 N CA 0.984 53.974 53.050 -0.099 0.000 0.707 256 N CB -1.424 37.014 38.487 -0.082 0.000 1.054 256 N HN 0.289 nan 8.380 nan 0.000 0.555 257 L N -0.439 120.715 121.223 -0.116 0.000 2.358 257 L HA 0.618 4.974 4.340 0.027 0.000 0.268 257 L C 0.929 177.758 176.870 -0.068 0.000 1.032 257 L CA -1.118 53.664 54.840 -0.095 0.000 0.805 257 L CB 1.240 43.227 42.059 -0.120 0.000 1.253 257 L HN -0.260 nan 8.230 nan 0.000 0.452 258 V N 1.577 121.473 119.914 -0.030 0.000 2.644 258 V HA 0.462 4.599 4.120 0.027 0.000 0.295 258 V C -0.107 176.012 176.094 0.043 0.000 1.053 258 V CA -0.451 61.862 62.300 0.022 0.000 0.987 258 V CB 2.102 33.962 31.823 0.060 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.472 259 V N 6.193 126.141 119.914 0.058 0.000 2.925 259 V HA 0.641 4.777 4.120 0.027 0.000 0.311 259 V C -0.645 175.495 176.094 0.077 0.000 1.104 259 V CA -0.591 61.745 62.300 0.060 0.000 0.954 259 V CB 2.133 33.967 31.823 0.019 0.000 1.022 259 V HN 0.798 nan 8.190 nan 0.000 0.427 260 I N 3.816 124.448 120.570 0.103 0.000 2.925 260 I HA 0.529 4.715 4.170 0.027 0.000 0.296 260 I C -2.615 173.578 176.117 0.126 0.000 1.413 260 I CA -1.735 59.615 61.300 0.084 0.000 0.932 260 I CB 1.274 39.319 38.000 0.075 0.000 1.873 260 I HN 0.370 nan 8.210 nan 0.000 0.619 261 P HA -0.007 nan 4.420 nan 0.000 0.265 261 P C -0.583 176.779 177.300 0.103 0.000 1.193 261 P CA 0.121 63.299 63.100 0.130 0.000 0.765 261 P CB 1.184 32.969 31.700 0.140 0.000 0.823 262 K N 2.260 122.700 120.400 0.067 0.000 2.201 262 K HA 0.428 4.764 4.320 0.027 0.000 0.278 262 K C -0.782 175.811 176.600 -0.012 0.000 1.027 262 K CA -0.286 56.008 56.287 0.013 0.000 0.909 262 K CB 0.811 33.301 32.500 -0.016 0.000 1.062 262 K HN 0.482 nan 8.250 nan 0.000 0.465 263 S N 2.198 117.876 115.700 -0.037 0.000 2.550 263 S HA 0.370 4.857 4.470 0.027 0.000 0.270 263 S C -0.210 174.350 174.600 -0.066 0.000 1.145 263 S CA -0.539 57.635 58.200 -0.044 0.000 0.852 263 S CB 1.270 64.462 63.200 -0.012 0.000 1.119 263 S HN 0.417 nan 8.310 nan 0.000 0.465 264 V N 0.515 120.392 119.914 -0.062 0.000 3.380 264 V HA 0.449 4.585 4.120 0.027 0.000 0.307 264 V C 0.305 176.371 176.094 -0.046 0.000 1.434 264 V CA -0.022 62.242 62.300 -0.060 0.000 1.075 264 V CB 0.082 31.869 31.823 -0.060 0.000 0.954 264 V HN 0.696 nan 8.190 nan 0.000 0.444 265 T N 3.726 118.259 114.554 -0.035 0.000 2.747 265 T HA 0.339 4.706 4.350 0.027 0.000 0.301 265 T C -1.665 173.029 174.700 -0.011 0.000 0.952 265 T CA -0.612 61.475 62.100 -0.021 0.000 0.983 265 T CB 1.490 70.349 68.868 -0.015 0.000 0.930 265 T HN 0.211 nan 8.240 nan 0.000 0.494 266 P HA -0.152 nan 4.420 nan 0.000 0.216 266 P C 1.207 178.521 177.300 0.022 0.000 1.154 266 P CA 1.105 64.205 63.100 -0.000 0.000 0.865 266 P CB 0.242 31.940 31.700 -0.002 0.000 0.789 267 E N -0.906 119.307 120.200 0.022 0.000 2.153 267 E HA -0.145 4.221 4.350 0.027 0.000 0.194 267 E C 2.046 178.677 176.600 0.053 0.000 0.988 267 E CA 1.052 57.473 56.400 0.035 0.000 0.811 267 E CB -0.465 29.249 29.700 0.023 0.000 0.746 267 E HN 0.250 nan 8.360 nan 0.000 0.466 268 R N 0.043 120.570 120.500 0.045 0.000 2.119 268 R HA 0.108 4.465 4.340 0.027 0.000 0.222 268 R C 2.298 178.663 176.300 0.107 0.000 1.088 268 R CA 0.690 56.828 56.100 0.062 0.000 0.984 268 R CB -0.192 30.130 30.300 0.037 0.000 0.884 268 R HN 0.176 nan 8.270 nan 0.000 0.447 269 I N 0.815 121.436 120.570 0.085 0.000 2.163 269 I HA -0.310 3.877 4.170 0.027 0.000 0.243 269 I C 2.593 178.886 176.117 0.294 0.000 1.085 269 I CA 1.463 62.843 61.300 0.134 0.000 1.347 269 I CB -0.441 37.553 38.000 -0.011 0.000 1.044 269 I HN 0.195 nan 8.210 nan 0.000 0.408 270 A N 0.513 123.452 122.820 0.199 0.000 1.877 270 A HA -0.283 4.053 4.320 0.027 0.000 0.216 270 A C 2.330 180.052 177.584 0.229 0.000 1.186 270 A CA 2.026 54.193 52.037 0.216 0.000 0.620 270 A CB -0.768 18.309 19.000 0.128 0.000 0.822 270 A HN 0.552 nan 8.150 nan 0.000 0.443 271 E N -0.006 120.292 120.200 0.164 0.000 2.085 271 E HA -0.265 4.101 4.350 0.027 0.000 0.194 271 E C 1.427 178.122 176.600 0.158 0.000 0.994 271 E CA 1.592 58.072 56.400 0.132 0.000 0.801 271 E CB -0.244 29.507 29.700 0.084 0.000 0.743 271 E HN 0.529 nan 8.360 nan 0.000 0.453 272 N N -0.357 118.465 118.700 0.204 0.000 2.453 272 N HA -0.115 4.642 4.740 0.027 0.000 0.183 272 N C 1.114 176.744 175.510 0.200 0.000 1.041 272 N CA 0.642 53.814 53.050 0.203 0.000 0.900 272 N CB -0.267 38.376 38.487 0.261 0.000 0.961 272 N HN 0.241 nan 8.380 nan 0.000 0.443 273 F N 1.397 121.395 119.950 0.080 0.000 2.664 273 F HA 0.156 4.700 4.527 0.027 0.000 0.296 273 F C 0.638 176.498 175.800 0.100 0.000 1.125 273 F CA 0.307 58.290 58.000 -0.028 0.000 1.444 273 F CB 0.293 39.226 39.000 -0.113 0.000 1.114 273 F HN -0.196 nan 8.300 nan 0.000 0.576 274 K N 1.399 121.895 120.400 0.160 0.000 3.006 274 K HA 0.156 4.492 4.320 0.027 0.000 0.265 274 K C 0.400 177.051 176.600 0.085 0.000 1.279 274 K CA 0.205 56.571 56.287 0.132 0.000 1.229 274 K CB -0.088 32.494 32.500 0.137 0.000 1.555 274 K HN 0.190 nan 8.250 nan 0.000 0.300 275 V N -2.932 116.933 119.914 -0.082 0.000 3.070 275 V HA 0.237 4.374 4.120 0.027 0.000 0.345 275 V C 0.382 176.194 176.094 -0.469 0.000 1.403 275 V CA -0.237 61.977 62.300 -0.142 0.000 1.155 275 V CB -0.746 30.907 31.823 -0.284 0.000 1.140 275 V HN 0.257 nan 8.190 nan 0.000 0.505 276 F N 1.899 121.780 119.950 -0.114 0.000 2.678 276 F HA 0.332 4.876 4.527 0.027 0.000 0.305 276 F C 1.349 177.106 175.800 -0.072 0.000 1.090 276 F CA 0.091 57.996 58.000 -0.158 0.000 1.272 276 F CB 0.575 39.456 39.000 -0.199 0.000 1.060 276 F HN 0.388 nan 8.300 nan 0.000 0.576 277 D N -0.092 120.406 120.400 0.164 0.000 2.463 277 D HA 0.130 4.787 4.640 0.027 0.000 0.224 277 D C -0.128 176.308 176.300 0.227 0.000 1.174 277 D CA -0.082 54.018 54.000 0.166 0.000 0.829 277 D CB -0.638 40.260 40.800 0.162 0.000 0.993 277 D HN 0.195 nan 8.370 nan 0.000 0.497 278 F N -1.188 118.745 119.950 -0.028 0.000 2.693 278 F HA 0.701 5.244 4.527 0.027 0.000 0.309 278 F C -1.577 174.171 175.800 -0.086 0.000 1.129 278 F CA -1.154 56.825 58.000 -0.035 0.000 0.948 278 F CB 1.184 40.161 39.000 -0.038 0.000 1.315 278 F HN -0.248 nan 8.300 nan 0.000 0.447 279 E N 2.732 122.832 120.200 -0.167 0.000 2.288 279 E HA 0.572 4.939 4.350 0.027 0.000 0.268 279 E C -1.322 175.119 176.600 -0.264 0.000 0.885 279 E CA -1.080 55.108 56.400 -0.354 0.000 0.767 279 E CB 2.999 32.605 29.700 -0.157 0.000 1.220 279 E HN 0.619 nan 8.360 nan 0.000 0.427 280 L N 1.892 122.925 121.223 -0.317 0.000 2.417 280 L HA 0.202 4.559 4.340 0.027 0.000 0.268 280 L C 0.741 177.612 176.870 0.001 0.000 1.158 280 L CA -0.374 54.377 54.840 -0.149 0.000 0.819 280 L CB 0.672 42.682 42.059 -0.081 0.000 1.112 280 L HN 0.611 nan 8.230 nan 0.000 0.458 281 S N 0.111 115.876 115.700 0.108 0.000 2.614 281 S HA 0.059 4.545 4.470 0.027 0.000 0.265 281 S C 1.246 175.871 174.600 0.041 0.000 1.303 281 S CA -0.211 58.036 58.200 0.078 0.000 1.000 281 S CB 1.398 64.656 63.200 0.097 0.000 0.935 281 S HN 0.752 nan 8.310 nan 0.000 0.551 282 S N 0.504 116.218 115.700 0.024 0.000 2.400 282 S HA -0.280 4.207 4.470 0.027 0.000 0.232 282 S C 1.818 176.427 174.600 0.015 0.000 1.025 282 S CA 1.421 59.630 58.200 0.015 0.000 0.993 282 S CB -0.820 62.384 63.200 0.006 0.000 0.808 282 S HN 0.860 nan 8.310 nan 0.000 0.478 283 Q N 0.940 120.751 119.800 0.019 0.000 2.123 283 Q HA -0.138 4.219 4.340 0.027 0.000 0.199 283 Q C 1.346 177.347 176.000 0.001 0.000 0.966 283 Q CA 1.510 57.318 55.803 0.009 0.000 0.845 283 Q CB -0.201 28.546 28.738 0.014 0.000 0.907 283 Q HN 0.513 nan 8.270 nan 0.000 0.439 284 D N 0.170 120.587 120.400 0.028 0.000 2.123 284 D HA -0.197 4.459 4.640 0.027 0.000 0.196 284 D C 1.876 178.151 176.300 -0.041 0.000 0.992 284 D CA 1.226 55.238 54.000 0.020 0.000 0.833 284 D CB -0.059 40.800 40.800 0.097 0.000 0.954 284 D HN 0.329 nan 8.370 nan 0.000 0.455 285 M N 0.284 119.890 119.600 0.009 0.000 2.099 285 M HA -0.083 4.414 4.480 0.027 0.000 0.262 285 M C 2.250 178.566 176.300 0.028 0.000 1.067 285 M CA 1.148 56.490 55.300 0.070 0.000 1.124 285 M CB -1.261 31.402 32.600 0.105 0.000 1.353 285 M HN -0.052 nan 8.290 nan 0.000 0.410 286 T N 0.528 115.075 114.554 -0.012 0.000 2.788 286 T HA -0.099 4.267 4.350 0.027 0.000 0.268 286 T C 1.811 176.431 174.700 -0.133 0.000 1.044 286 T CA 1.816 63.892 62.100 -0.041 0.000 1.139 286 T CB -0.283 68.568 68.868 -0.028 0.000 0.867 286 T HN 0.406 nan 8.240 nan 0.000 0.454 287 T N 2.465 116.912 114.554 -0.178 0.000 2.746 287 T HA -0.025 4.341 4.350 0.027 0.000 0.267 287 T C 1.835 176.086 174.700 -0.748 0.000 1.039 287 T CA 0.653 62.556 62.100 -0.328 0.000 1.142 287 T CB -0.321 68.430 68.868 -0.196 0.000 0.866 287 T HN 0.074 nan 8.240 nan 0.000 0.444 288 L N 0.868 121.700 121.223 -0.653 0.000 2.046 288 L HA 0.075 4.431 4.340 0.027 0.000 0.208 288 L C 2.329 178.833 176.870 -0.610 0.000 1.077 288 L CA 1.391 55.705 54.840 -0.878 0.000 0.747 288 L CB -1.326 40.082 42.059 -1.084 0.000 0.896 288 L HN 0.311 nan 8.230 nan 0.000 0.432 289 L N -0.575 120.497 121.223 -0.251 0.000 2.127 289 L HA -0.218 4.138 4.340 0.027 0.000 0.211 289 L C 2.487 179.320 176.870 -0.061 0.000 1.089 289 L CA 1.415 56.258 54.840 0.006 0.000 0.757 289 L CB -0.543 41.560 42.059 0.073 0.000 0.899 289 L HN 0.428 nan 8.230 nan 0.000 0.434 290 S N -1.482 114.089 115.700 -0.216 0.000 2.515 290 S HA -0.139 4.348 4.470 0.027 0.000 0.231 290 S C 1.571 176.229 174.600 0.096 0.000 0.987 290 S CA 0.339 58.490 58.200 -0.083 0.000 0.936 290 S CB -0.432 62.710 63.200 -0.096 0.000 0.766 290 S HN 0.372 nan 8.310 nan 0.000 0.528 291 Y N 2.221 122.570 120.300 0.081 0.000 2.578 291 Y HA 0.337 4.903 4.550 0.027 0.000 0.297 291 Y C 0.981 177.014 175.900 0.222 0.000 1.176 291 Y CA -1.535 56.656 58.100 0.151 0.000 1.315 291 Y CB -1.723 36.859 38.460 0.203 0.000 1.031 291 Y HN 0.342 nan 8.280 nan 0.000 0.524 292 N N 1.716 120.596 118.700 0.300 0.000 2.357 292 N HA -0.083 4.673 4.740 0.027 0.000 0.257 292 N C 0.683 176.322 175.510 0.214 0.000 1.250 292 N CA 0.483 53.691 53.050 0.263 0.000 0.862 292 N CB 0.481 39.066 38.487 0.163 0.000 1.066 292 N HN 0.043 nan 8.380 nan 0.000 0.468 293 R N 2.080 122.724 120.500 0.241 0.000 2.538 293 R HA 0.179 4.535 4.340 0.027 0.000 0.372 293 R C -0.431 175.991 176.300 0.203 0.000 0.950 293 R CA -0.385 55.812 56.100 0.162 0.000 1.168 293 R CB -0.546 29.787 30.300 0.056 0.000 1.542 293 R HN 0.681 nan 8.270 nan 0.000 0.536 294 N N 0.652 119.482 118.700 0.217 0.000 2.735 294 N HA -0.215 4.542 4.740 0.027 0.000 0.248 294 N C -0.828 174.836 175.510 0.255 0.000 1.083 294 N CA 0.922 54.082 53.050 0.182 0.000 0.703 294 N CB -1.358 37.208 38.487 0.131 0.000 1.005 294 N HN 0.383 nan 8.380 nan 0.000 0.550 295 W N 1.773 123.169 121.300 0.160 0.000 2.316 295 W HA 0.378 5.056 4.660 0.030 0.000 0.308 295 W C 0.363 177.039 176.519 0.262 0.000 1.106 295 W CA -0.820 56.644 57.345 0.198 0.000 1.262 295 W CB 0.564 30.157 29.460 0.221 0.000 1.233 295 W HN 0.021 nan 8.180 nan 0.000 0.447 296 R N 5.733 126.051 120.500 -0.302 0.000 2.343 296 R HA 0.334 4.691 4.340 0.027 0.000 0.320 296 R C 0.005 175.980 176.300 -0.542 0.000 0.956 296 R CA -0.390 55.508 56.100 -0.337 0.000 0.836 296 R CB 1.782 31.934 30.300 -0.247 0.000 1.151 296 R HN 0.611 nan 8.270 nan 0.000 0.450 297 V N 3.557 123.204 119.914 -0.445 0.000 2.488 297 V HA -0.073 4.063 4.120 0.027 0.000 0.246 297 V C 0.242 176.568 176.094 0.387 0.000 1.046 297 V CA 1.152 63.363 62.300 -0.147 0.000 1.053 297 V CB 0.350 32.142 31.823 -0.052 0.000 0.679 297 V HN 0.747 nan 8.190 nan 0.000 0.458 298 C N 1.236 120.769 119.300 0.389 0.000 2.225 298 C HA 0.807 5.283 4.460 0.027 0.000 0.323 298 C C 0.413 175.664 174.990 0.434 0.000 1.164 298 C CA -0.245 59.114 59.018 0.569 0.000 1.565 298 C CB -1.031 27.172 27.740 0.772 0.000 2.124 298 C HN 0.588 nan 8.230 nan 0.000 0.461 299 A N 3.746 126.698 122.820 0.219 0.000 2.515 299 A HA 0.945 5.282 4.320 0.027 0.000 0.299 299 A C -1.941 175.564 177.584 -0.132 0.000 1.179 299 A CA -0.475 51.678 52.037 0.193 0.000 0.656 299 A CB 1.117 20.278 19.000 0.269 0.000 1.306 299 A HN 0.756 nan 8.150 nan 0.000 0.459 300 L N -0.089 121.097 121.223 -0.062 0.000 2.737 300 L HA 0.380 4.736 4.340 0.027 0.000 0.261 300 L C 0.214 177.032 176.870 -0.086 0.000 0.949 300 L CA -0.478 54.244 54.840 -0.197 0.000 0.952 300 L CB 1.480 43.400 42.059 -0.233 0.000 1.337 300 L HN 0.783 nan 8.230 nan 0.000 0.430 301 L N 2.842 123.994 121.223 -0.118 0.000 2.034 301 L HA -0.220 4.137 4.340 0.027 0.000 0.217 301 L C 2.345 179.151 176.870 -0.106 0.000 1.077 301 L CA 2.753 57.533 54.840 -0.100 0.000 0.769 301 L CB -0.548 41.451 42.059 -0.100 0.000 0.890 301 L HN 0.936 nan 8.230 nan 0.000 0.435 302 S N -3.114 112.520 115.700 -0.110 0.000 2.500 302 S HA -0.157 4.329 4.470 0.027 0.000 0.239 302 S C 1.734 176.276 174.600 -0.097 0.000 0.989 302 S CA 0.990 59.128 58.200 -0.103 0.000 0.951 302 S CB -1.197 61.936 63.200 -0.111 0.000 0.759 302 S HN 0.520 nan 8.310 nan 0.000 0.523 303 C N 2.306 121.564 119.300 -0.070 0.000 2.906 303 C HA 0.292 4.769 4.460 0.027 0.000 0.274 303 C C 2.660 177.634 174.990 -0.027 0.000 1.257 303 C CA 0.177 59.188 59.018 -0.012 0.000 1.695 303 C CB -1.312 26.468 27.740 0.065 0.000 1.958 303 C HN 0.842 nan 8.230 nan 0.000 0.619 304 T N -2.697 111.727 114.554 -0.217 0.000 3.055 304 T HA -0.080 4.286 4.350 0.027 0.000 0.265 304 T C 1.643 176.189 174.700 -0.257 0.000 1.111 304 T CA 1.516 63.262 62.100 -0.590 0.000 1.118 304 T CB -0.188 68.376 68.868 -0.507 0.000 0.909 304 T HN 0.353 nan 8.240 nan 0.000 0.501 305 S N 0.042 115.691 115.700 -0.085 0.000 2.528 305 S HA 0.061 4.547 4.470 0.027 0.000 0.219 305 S C 0.734 175.364 174.600 0.051 0.000 0.985 305 S CA -0.562 57.630 58.200 -0.013 0.000 0.914 305 S CB -0.652 62.521 63.200 -0.045 0.000 0.776 305 S HN 0.697 nan 8.310 nan 0.000 0.526 306 H N 2.872 121.941 119.070 -0.002 0.000 3.001 306 H HA 0.020 4.590 4.556 0.024 0.000 0.334 306 H C 1.542 176.903 175.328 0.055 0.000 1.034 306 H CA 0.937 57.002 56.048 0.028 0.000 1.420 306 H CB 0.807 30.605 29.762 0.060 0.000 1.405 306 H HN 0.321 nan 8.280 nan 0.000 0.593 307 K N 3.482 123.884 120.400 0.002 0.000 2.280 307 K HA -0.131 4.206 4.320 0.027 0.000 0.202 307 K C -0.107 176.597 176.600 0.174 0.000 1.047 307 K CA 1.596 57.929 56.287 0.077 0.000 0.942 307 K CB 0.309 32.795 32.500 -0.023 0.000 0.739 307 K HN 0.446 nan 8.250 nan 0.000 0.457 308 D N 0.348 120.984 120.400 0.393 0.000 2.368 308 D HA -0.014 4.642 4.640 0.027 0.000 0.218 308 D C -0.501 175.754 176.300 -0.076 0.000 1.112 308 D CA -0.324 53.739 54.000 0.106 0.000 0.834 308 D CB -0.308 40.531 40.800 0.065 0.000 0.953 308 D HN 0.192 nan 8.370 nan 0.000 0.505 309 Y N 3.524 123.739 120.300 -0.142 0.000 2.802 309 Y HA -0.014 4.551 4.550 0.024 0.000 0.333 309 Y C -1.261 174.331 175.900 -0.513 0.000 1.244 309 Y CA -1.043 56.846 58.100 -0.353 0.000 1.558 309 Y CB 0.954 39.193 38.460 -0.369 0.000 1.233 309 Y HN -0.039 nan 8.280 nan 0.000 0.547 310 P HA -0.050 nan 4.420 nan 0.000 0.240 310 P C 0.031 176.871 177.300 -0.766 0.000 1.190 310 P CA 0.940 63.473 63.100 -0.946 0.000 0.781 310 P CB 0.183 31.259 31.700 -1.040 0.000 0.931 311 F N -0.933 118.575 119.950 -0.735 0.000 2.684 311 F HA 0.227 4.774 4.527 0.033 0.000 0.298 311 F C 2.019 177.899 175.800 0.134 0.000 1.120 311 F CA -0.622 57.250 58.000 -0.213 0.000 1.332 311 F CB -0.919 37.998 39.000 -0.138 0.000 0.986 311 F HN -0.035 nan 8.300 nan 0.000 0.524 312 H N -0.738 118.557 119.070 0.375 0.000 2.343 312 H HA 0.047 4.618 4.556 0.026 0.000 0.303 312 H C 0.794 176.229 175.328 0.179 0.000 1.068 312 H CA 0.510 56.727 56.048 0.282 0.000 1.359 312 H CB -0.191 29.693 29.762 0.202 0.000 1.402 312 H HN 0.077 nan 8.280 nan 0.000 0.515 313 E N 1.872 122.205 120.200 0.221 0.000 2.529 313 E HA -0.103 4.264 4.350 0.027 0.000 0.259 313 E C 1.382 178.081 176.600 0.164 0.000 0.966 313 E CA 0.224 56.700 56.400 0.127 0.000 0.937 313 E CB 0.891 30.597 29.700 0.010 0.000 0.923 313 E HN 0.560 nan 8.360 nan 0.000 0.468 314 E N 3.401 123.700 120.200 0.166 0.000 2.147 314 E HA -0.219 4.147 4.350 0.027 0.000 0.199 314 E C 0.345 177.138 176.600 0.321 0.000 1.005 314 E CA 1.462 57.999 56.400 0.227 0.000 0.810 314 E CB 0.034 29.887 29.700 0.255 0.000 0.736 314 E HN 0.412 nan 8.360 nan 0.000 0.460 315 F N 0.000 120.014 119.950 0.107 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.057 58.000 0.096 0.000 1.383 315 F CB 0.000 39.014 39.000 0.024 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574