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 1ri6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKQTVYIAS PESQQIHVWN LNHEGALTLT QVVDVPGQVQ PMVVSPDKRY DATA SEQUENCE LYVGVRPEFR VLAYRIAPDD GALTFAAESA LPGSLTHIST DHQGQFVFVG DATA SEQUENCE SYNAGNVSVT RLEDGLPVGV VDVVEGLDGC HSANISPDNR TLWVPALKQD DATA SEQUENCE RICLFTVSDD GHLVAQDPAE VTTVEGAGPR HMVFHPNEQY AYCVNELNSS DATA SEQUENCE VDVWELKDPH GNIECVQTLD MMPENFSDTR WAADIHITPD GRHLYACDRT DATA SEQUENCE ASLITVFSVS EDGSVLSKEG FQPTETQPRG FNVDHSGKYL IAAGQKSHHI DATA SEQUENCE SVYEIVGEQG LLHEKGRYAV GQGPMWVVVN AHE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.566 174.600 -0.057 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 3 L N 1.572 122.764 121.223 -0.051 0.000 2.513 3 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 3 L C -0.130 176.674 176.870 -0.109 0.000 1.187 3 L CA 0.430 55.232 54.840 -0.063 0.000 0.895 3 L CB 0.277 42.328 42.059 -0.014 0.000 1.147 3 L HN 0.711 nan 8.230 nan 0.000 0.483 4 K N 4.931 125.190 120.400 -0.235 0.000 2.397 4 K HA 0.467 4.787 4.320 -0.000 0.000 0.253 4 K C -1.297 175.014 176.600 -0.481 0.000 0.932 4 K CA -0.711 55.352 56.287 -0.374 0.000 0.795 4 K CB 2.286 34.463 32.500 -0.538 0.000 1.159 4 K HN 0.592 nan 8.250 nan 0.000 0.424 5 Q N 1.022 120.708 119.800 -0.189 0.000 2.372 5 Q HA 0.408 4.747 4.340 -0.000 0.000 0.273 5 Q C -1.138 174.925 176.000 0.105 0.000 1.078 5 Q CA -0.871 54.944 55.803 0.019 0.000 0.806 5 Q CB 2.815 31.605 28.738 0.087 0.000 1.332 5 Q HN 0.420 nan 8.270 nan 0.000 0.435 6 T N 1.025 115.692 114.554 0.188 0.000 2.824 6 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 6 T C -0.596 174.025 174.700 -0.131 0.000 0.993 6 T CA -0.512 61.583 62.100 -0.009 0.000 0.967 6 T CB 1.371 70.194 68.868 -0.076 0.000 0.960 6 T HN 0.249 nan 8.240 nan 0.000 0.441 7 V N 3.944 123.746 119.914 -0.187 0.000 2.398 7 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 7 V C -1.135 174.854 176.094 -0.174 0.000 1.026 7 V CA -0.831 61.418 62.300 -0.085 0.000 0.868 7 V CB 0.584 32.394 31.823 -0.022 0.000 0.982 7 V HN 0.805 nan 8.190 nan 0.000 0.443 8 Y N 4.743 125.147 120.300 0.174 0.000 2.352 8 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 8 Y C 0.050 176.077 175.900 0.212 0.000 0.992 8 Y CA -0.973 57.230 58.100 0.171 0.000 1.100 8 Y CB 1.574 40.096 38.460 0.104 0.000 1.192 8 Y HN 0.346 nan 8.280 nan 0.000 0.458 9 I N 2.965 123.758 120.570 0.373 0.000 2.436 9 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 9 I C -0.214 176.080 176.117 0.295 0.000 1.010 9 I CA -1.150 60.346 61.300 0.326 0.000 1.098 9 I CB 1.396 39.589 38.000 0.322 0.000 1.266 9 I HN 0.679 nan 8.210 nan 0.000 0.434 10 A N 4.538 127.529 122.820 0.285 0.000 2.260 10 A HA 0.662 4.982 4.320 -0.000 0.000 0.308 10 A C -0.051 177.663 177.584 0.216 0.000 1.254 10 A CA -0.323 51.850 52.037 0.227 0.000 0.874 10 A CB 0.428 19.554 19.000 0.210 0.000 1.153 10 A HN 0.647 nan 8.150 nan 0.000 0.527 11 S N 5.233 121.047 115.700 0.189 0.000 2.406 11 S HA 0.341 4.810 4.470 -0.000 0.000 0.224 11 S C -1.847 172.840 174.600 0.144 0.000 1.426 11 S CA -0.884 57.419 58.200 0.171 0.000 1.179 11 S CB 1.143 64.446 63.200 0.171 0.000 1.042 11 S HN 0.701 nan 8.310 nan 0.000 0.479 12 P HA -0.188 nan 4.420 nan 0.000 0.215 12 P C 0.987 178.350 177.300 0.105 0.000 1.157 12 P CA 1.343 64.514 63.100 0.118 0.000 0.868 12 P CB 0.331 32.107 31.700 0.127 0.000 0.788 13 E N 0.235 120.502 120.200 0.112 0.000 2.160 13 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 13 E C 1.863 178.504 176.600 0.068 0.000 0.991 13 E CA 1.780 58.235 56.400 0.092 0.000 0.810 13 E CB -0.273 29.489 29.700 0.104 0.000 0.742 13 E HN 0.396 nan 8.360 nan 0.000 0.466 14 S N -0.507 115.237 115.700 0.073 0.000 2.557 14 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 14 S C 0.194 174.832 174.600 0.064 0.000 0.969 14 S CA -0.366 57.869 58.200 0.058 0.000 0.927 14 S CB 0.333 63.569 63.200 0.060 0.000 0.806 14 S HN 0.150 nan 8.310 nan 0.000 0.489 15 Q N 0.515 120.359 119.800 0.073 0.000 2.439 15 Q HA -0.206 4.134 4.340 -0.000 0.000 0.325 15 Q C -0.687 175.349 176.000 0.060 0.000 1.372 15 Q CA 0.701 56.544 55.803 0.066 0.000 0.909 15 Q CB -1.640 27.128 28.738 0.050 0.000 1.167 15 Q HN 0.748 nan 8.270 nan 0.000 0.418 16 Q N -0.149 119.702 119.800 0.086 0.000 2.451 16 Q HA 0.766 5.106 4.340 -0.000 0.000 0.281 16 Q C -0.696 175.369 176.000 0.107 0.000 1.099 16 Q CA -0.884 54.962 55.803 0.073 0.000 0.806 16 Q CB 2.051 30.857 28.738 0.114 0.000 1.419 16 Q HN 0.274 nan 8.270 nan 0.000 0.427 17 I N 1.533 122.120 120.570 0.028 0.000 2.468 17 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 17 I C -0.840 175.273 176.117 -0.005 0.000 1.039 17 I CA -0.542 60.796 61.300 0.062 0.000 1.074 17 I CB 1.339 39.309 38.000 -0.050 0.000 1.228 17 I HN 0.469 nan 8.210 nan 0.000 0.436 18 H N 5.642 124.718 119.070 0.011 0.000 2.517 18 H HA 0.389 4.945 4.556 -0.000 0.000 0.317 18 H C -0.758 174.446 175.328 -0.206 0.000 1.080 18 H CA -0.594 55.367 56.048 -0.146 0.000 1.301 18 H CB 2.307 32.037 29.762 -0.053 0.000 1.425 18 H HN 0.196 nan 8.280 nan 0.000 0.471 19 V N 5.148 124.852 119.914 -0.350 0.000 2.347 19 V HA 0.128 4.248 4.120 -0.000 0.000 0.280 19 V C -0.688 175.125 176.094 -0.468 0.000 1.021 19 V CA -0.690 61.398 62.300 -0.354 0.000 0.847 19 V CB 0.254 31.937 31.823 -0.233 0.000 0.990 19 V HN 0.634 nan 8.190 nan 0.000 0.444 20 W N 2.884 124.035 121.300 -0.247 0.000 2.689 20 W HA 0.491 5.151 4.660 -0.000 0.000 0.340 20 W C 0.211 176.606 176.519 -0.206 0.000 1.060 20 W CA -0.568 56.654 57.345 -0.204 0.000 1.218 20 W CB 1.092 30.407 29.460 -0.241 0.000 1.410 20 W HN 0.453 nan 8.180 nan 0.000 0.528 21 N N 2.740 121.505 118.700 0.107 0.000 2.438 21 N HA 0.363 5.103 4.740 -0.000 0.000 0.282 21 N C -1.741 173.775 175.510 0.009 0.000 1.037 21 N CA -0.433 52.641 53.050 0.040 0.000 0.942 21 N CB 1.287 39.796 38.487 0.037 0.000 1.136 21 N HN 0.587 nan 8.380 nan 0.000 0.481 22 L N 4.098 125.305 121.223 -0.028 0.000 2.294 22 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 22 L C -0.462 176.368 176.870 -0.067 0.000 1.015 22 L CA -0.653 54.130 54.840 -0.094 0.000 0.831 22 L CB 0.581 42.577 42.059 -0.105 0.000 1.217 22 L HN 0.653 nan 8.230 nan 0.000 0.420 23 N N 2.203 120.854 118.700 -0.081 0.000 2.405 23 N HA 0.127 4.866 4.740 -0.000 0.000 0.269 23 N C 1.035 176.542 175.510 -0.004 0.000 1.249 23 N CA 0.365 53.418 53.050 0.005 0.000 0.974 23 N CB 0.049 38.559 38.487 0.039 0.000 1.204 23 N HN 0.685 nan 8.380 nan 0.000 0.565 24 H N -1.622 117.440 119.070 -0.013 0.000 2.543 24 H HA 0.057 4.613 4.556 -0.000 0.000 0.286 24 H C -0.104 175.288 175.328 0.107 0.000 1.037 24 H CA 0.960 57.051 56.048 0.071 0.000 1.250 24 H CB -0.055 29.748 29.762 0.068 0.000 1.373 24 H HN 0.602 nan 8.280 nan 0.000 0.580 25 E N 0.400 120.315 120.200 -0.475 0.000 2.479 25 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 25 E C 1.289 177.679 176.600 -0.351 0.000 1.049 25 E CA 0.590 56.787 56.400 -0.338 0.000 0.870 25 E CB 0.301 29.773 29.700 -0.380 0.000 0.944 25 E HN 0.773 nan 8.360 nan 0.000 0.492 26 G N 1.248 109.595 108.800 -0.755 0.000 2.157 26 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 26 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 26 G C 0.479 175.076 174.900 -0.504 0.000 0.979 26 G CA 0.201 44.579 45.100 -1.203 0.000 0.650 26 G HN 0.484 nan 8.290 nan 0.000 0.529 27 A N 0.012 122.657 122.820 -0.293 0.000 2.354 27 A HA 0.803 5.123 4.320 -0.000 0.000 0.269 27 A C 0.320 177.832 177.584 -0.121 0.000 1.109 27 A CA -0.061 51.913 52.037 -0.105 0.000 0.800 27 A CB 0.561 19.532 19.000 -0.048 0.000 1.045 27 A HN 0.835 nan 8.150 nan 0.000 0.489 28 L N 1.345 122.508 121.223 -0.099 0.000 2.330 28 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 28 L C 0.257 177.221 176.870 0.158 0.000 1.013 28 L CA -0.604 54.123 54.840 -0.190 0.000 0.816 28 L CB 2.420 43.951 42.059 -0.880 0.000 1.287 28 L HN 0.843 nan 8.230 nan 0.000 0.435 29 T N -0.218 114.498 114.554 0.270 0.000 2.881 29 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 29 T C -0.739 174.127 174.700 0.277 0.000 1.000 29 T CA -0.710 61.569 62.100 0.298 0.000 0.978 29 T CB 1.614 70.564 68.868 0.137 0.000 0.997 29 T HN 0.308 nan 8.240 nan 0.000 0.443 30 L N 3.859 125.153 121.223 0.118 0.000 2.500 30 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 30 L C 1.171 177.887 176.870 -0.256 0.000 1.149 30 L CA 0.992 55.574 54.840 -0.429 0.000 0.897 30 L CB 0.133 41.870 42.059 -0.537 0.000 1.178 30 L HN 0.989 nan 8.230 nan 0.000 0.473 31 T N 3.718 118.099 114.554 -0.289 0.000 3.033 31 T HA 0.096 4.446 4.350 -0.000 0.000 0.248 31 T C 0.312 174.894 174.700 -0.196 0.000 1.040 31 T CA 0.499 62.492 62.100 -0.177 0.000 1.133 31 T CB 0.065 68.855 68.868 -0.129 0.000 0.895 31 T HN 0.668 nan 8.240 nan 0.000 0.465 32 Q N 0.154 119.784 119.800 -0.283 0.000 2.527 32 Q HA 0.466 4.806 4.340 -0.000 0.000 0.280 32 Q C -2.495 173.297 176.000 -0.347 0.000 0.977 32 Q CA -0.480 55.176 55.803 -0.245 0.000 0.837 32 Q CB 2.001 30.649 28.738 -0.150 0.000 1.454 32 Q HN 0.055 nan 8.270 nan 0.000 0.387 33 V N 2.815 122.534 119.914 -0.325 0.000 2.376 33 V HA 0.397 4.516 4.120 -0.000 0.000 0.287 33 V C -0.420 175.517 176.094 -0.262 0.000 1.015 33 V CA -0.651 61.382 62.300 -0.444 0.000 0.834 33 V CB 1.565 33.092 31.823 -0.493 0.000 1.001 33 V HN 0.587 nan 8.190 nan 0.000 0.428 34 V N 3.851 123.632 119.914 -0.222 0.000 2.465 34 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 34 V C -0.017 176.026 176.094 -0.086 0.000 1.045 34 V CA -0.551 61.671 62.300 -0.129 0.000 0.938 34 V CB 1.577 33.301 31.823 -0.164 0.000 0.986 34 V HN 0.760 nan 8.190 nan 0.000 0.467 35 D N 3.999 124.377 120.400 -0.036 0.000 2.396 35 D HA 0.295 4.935 4.640 -0.000 0.000 0.225 35 D C -0.229 176.091 176.300 0.034 0.000 1.121 35 D CA -0.004 53.991 54.000 -0.009 0.000 0.853 35 D CB 1.846 42.639 40.800 -0.011 0.000 1.043 35 D HN 0.258 nan 8.370 nan 0.000 0.500 36 V N 4.515 124.457 119.914 0.047 0.000 2.607 36 V HA 0.174 4.294 4.120 -0.000 0.000 0.289 36 V C -1.500 174.632 176.094 0.062 0.000 1.053 36 V CA -1.294 61.067 62.300 0.101 0.000 0.996 36 V CB 1.335 33.223 31.823 0.107 0.000 0.995 36 V HN 0.384 nan 8.190 nan 0.000 0.476 37 P HA 0.268 nan 4.420 nan 0.000 0.237 37 P C 0.223 177.535 177.300 0.020 0.000 1.723 37 P CA 0.535 63.633 63.100 -0.004 0.000 0.882 37 P CB 0.109 31.763 31.700 -0.077 0.000 1.810 38 G N 0.248 109.075 108.800 0.044 0.000 2.336 38 G HA2 0.030 3.990 3.960 -0.000 0.000 0.300 38 G HA3 0.030 3.990 3.960 -0.000 0.000 0.300 38 G C -1.679 173.264 174.900 0.072 0.000 1.375 38 G CA -0.845 44.288 45.100 0.055 0.000 0.885 38 G HN 0.102 nan 8.290 nan 0.000 0.599 39 Q N 0.149 119.997 119.800 0.080 0.000 2.381 39 Q HA 0.395 4.735 4.340 -0.000 0.000 0.243 39 Q C 0.428 176.483 176.000 0.092 0.000 1.154 39 Q CA -0.263 55.593 55.803 0.089 0.000 0.899 39 Q CB 1.657 30.454 28.738 0.098 0.000 1.396 39 Q HN 0.604 nan 8.270 nan 0.000 0.485 40 V N 3.659 123.622 119.914 0.082 0.000 2.555 40 V HA -0.006 4.114 4.120 -0.000 0.000 0.286 40 V C 0.088 176.211 176.094 0.048 0.000 1.044 40 V CA 0.699 63.034 62.300 0.059 0.000 1.026 40 V CB 1.225 33.079 31.823 0.051 0.000 0.981 40 V HN 0.886 nan 8.190 nan 0.000 0.480 41 Q N 5.960 125.748 119.800 -0.019 0.000 2.061 41 Q HA 0.376 4.716 4.340 -0.000 0.000 0.159 41 Q C -2.173 173.615 176.000 -0.353 0.000 0.530 41 Q CA -0.450 55.337 55.803 -0.027 0.000 0.728 41 Q CB 0.271 29.031 28.738 0.036 0.000 1.004 41 Q HN 0.649 nan 8.270 nan 0.000 0.426 42 P HA 0.108 nan 4.420 nan 0.000 0.275 42 P C -0.957 175.670 177.300 -1.121 0.000 1.228 42 P CA 0.630 62.700 63.100 -1.718 0.000 0.786 42 P CB 0.892 31.899 31.700 -1.155 0.000 0.927 43 M N 1.536 120.376 119.600 -1.266 0.000 2.520 43 M HA 0.545 5.025 4.480 -0.000 0.000 0.283 43 M C -1.136 175.121 176.300 -0.072 0.000 1.237 43 M CA -1.078 53.978 55.300 -0.406 0.000 0.885 43 M CB 2.999 35.481 32.600 -0.197 0.000 1.727 43 M HN 0.090 nan 8.290 nan 0.000 0.468 44 V N 1.874 121.788 119.914 -0.000 0.000 3.000 44 V HA 0.557 4.677 4.120 -0.000 0.000 0.300 44 V C -1.531 174.584 176.094 0.035 0.000 1.251 44 V CA -0.624 61.733 62.300 0.095 0.000 0.972 44 V CB 2.673 34.572 31.823 0.128 0.000 1.065 44 V HN 0.669 nan 8.190 nan 0.000 0.431 45 V N 5.455 125.395 119.914 0.043 0.000 2.607 45 V HA 0.468 4.588 4.120 -0.000 0.000 0.289 45 V C 0.720 176.832 176.094 0.030 0.000 1.053 45 V CA 0.260 62.540 62.300 -0.033 0.000 0.996 45 V CB 1.823 33.658 31.823 0.021 0.000 0.995 45 V HN 1.129 nan 8.190 nan 0.000 0.476 46 S N 4.690 120.362 115.700 -0.046 0.000 2.579 46 S HA 0.184 4.654 4.470 -0.000 0.000 0.275 46 S C -1.744 172.916 174.600 0.099 0.000 1.345 46 S CA -0.745 57.519 58.200 0.107 0.000 1.031 46 S CB 0.714 63.975 63.200 0.101 0.000 0.892 46 S HN 0.570 nan 8.310 nan 0.000 0.529 47 P HA -0.131 nan 4.420 nan 0.000 0.216 47 P C 0.811 178.158 177.300 0.078 0.000 1.150 47 P CA 1.533 64.702 63.100 0.115 0.000 0.843 47 P CB -0.123 31.655 31.700 0.130 0.000 0.787 48 D N -1.210 119.230 120.400 0.067 0.000 2.340 48 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 48 D C 0.419 176.717 176.300 -0.003 0.000 1.039 48 D CA 0.127 54.148 54.000 0.034 0.000 0.866 48 D CB -0.738 40.084 40.800 0.037 0.000 0.913 48 D HN 0.061 nan 8.370 nan 0.000 0.523 49 K N -0.878 119.516 120.400 -0.009 0.000 3.349 49 K HA -0.251 4.069 4.320 -0.000 0.000 0.310 49 K C 1.125 177.640 176.600 -0.141 0.000 1.267 49 K CA 0.867 57.120 56.287 -0.057 0.000 0.920 49 K CB -1.222 31.255 32.500 -0.038 0.000 1.240 49 K HN 0.239 nan 8.250 nan 0.000 0.453 50 R N -0.456 119.942 120.500 -0.169 0.000 2.161 50 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 50 R C 0.334 176.221 176.300 -0.688 0.000 1.055 50 R CA 1.008 56.872 56.100 -0.394 0.000 0.996 50 R CB 0.191 30.259 30.300 -0.386 0.000 0.901 50 R HN 0.184 nan 8.270 nan 0.000 0.456 51 Y N -0.936 119.206 120.300 -0.263 0.000 2.581 51 Y HA 0.397 4.947 4.550 -0.000 0.000 0.345 51 Y C -0.888 174.641 175.900 -0.619 0.000 1.036 51 Y CA -1.339 56.499 58.100 -0.435 0.000 1.042 51 Y CB 1.706 39.825 38.460 -0.569 0.000 1.289 51 Y HN -0.219 nan 8.280 nan 0.000 0.471 52 L N 2.498 123.495 121.223 -0.376 0.000 2.343 52 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 52 L C -1.878 174.809 176.870 -0.305 0.000 0.996 52 L CA -0.682 53.923 54.840 -0.390 0.000 0.831 52 L CB 0.320 42.151 42.059 -0.379 0.000 1.232 52 L HN 0.508 nan 8.230 nan 0.000 0.413 53 Y N 4.846 125.141 120.300 -0.008 0.000 2.320 53 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 53 Y C 0.306 176.174 175.900 -0.054 0.000 1.055 53 Y CA -0.826 57.261 58.100 -0.023 0.000 1.143 53 Y CB 1.636 40.060 38.460 -0.061 0.000 1.193 53 Y HN 0.503 nan 8.280 nan 0.000 0.477 54 V N -0.120 119.873 119.914 0.131 0.000 3.040 54 V HA 1.016 5.136 4.120 -0.000 0.000 0.312 54 V C -0.289 175.816 176.094 0.017 0.000 1.115 54 V CA -0.900 61.406 62.300 0.011 0.000 0.998 54 V CB 1.687 33.529 31.823 0.032 0.000 1.042 54 V HN 0.848 nan 8.190 nan 0.000 0.433 55 G N 1.058 109.819 108.800 -0.064 0.000 2.400 55 G HA2 0.767 4.727 3.960 -0.000 0.000 0.333 55 G HA3 0.767 4.727 3.960 -0.000 0.000 0.333 55 G C -0.632 174.282 174.900 0.023 0.000 1.143 55 G CA -0.228 44.857 45.100 -0.025 0.000 0.914 55 G HN 1.890 nan 8.290 nan 0.000 0.480 56 V N -0.610 119.357 119.914 0.088 0.000 3.160 56 V HA 0.974 5.094 4.120 -0.000 0.000 0.310 56 V C -0.552 175.670 176.094 0.213 0.000 1.181 56 V CA -1.333 61.042 62.300 0.125 0.000 1.047 56 V CB 1.950 33.845 31.823 0.121 0.000 1.068 56 V HN 1.219 nan 8.190 nan 0.000 0.441 57 R N 0.789 121.410 120.500 0.202 0.000 2.781 57 R HA 0.612 4.952 4.340 -0.000 0.000 0.269 57 R C -2.609 173.752 176.300 0.102 0.000 1.025 57 R CA -1.266 54.980 56.100 0.242 0.000 0.914 57 R CB 1.437 31.968 30.300 0.385 0.000 1.236 57 R HN 0.441 nan 8.270 nan 0.000 0.465 58 P HA -0.064 nan 4.420 nan 0.000 0.242 58 P C -0.444 176.675 177.300 -0.302 0.000 1.197 58 P CA 0.879 63.922 63.100 -0.095 0.000 0.765 58 P CB 0.300 31.953 31.700 -0.079 0.000 0.936 59 E N 0.646 120.759 120.200 -0.146 0.000 2.070 59 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 59 E C -0.598 176.007 176.600 0.010 0.000 0.926 59 E CA -0.886 55.418 56.400 -0.160 0.000 0.760 59 E CB -0.051 29.607 29.700 -0.070 0.000 1.133 59 E HN 0.099 nan 8.360 nan 0.000 0.420 60 F N 4.333 124.293 119.950 0.017 0.000 2.539 60 F HA 0.024 4.550 4.527 -0.000 0.000 0.393 60 F C 0.953 176.760 175.800 0.012 0.000 1.032 60 F CA 0.138 58.148 58.000 0.016 0.000 1.120 60 F CB 0.259 39.269 39.000 0.016 0.000 1.014 60 F HN 0.273 nan 8.300 nan 0.000 0.546 61 R N 1.616 122.241 120.500 0.208 0.000 2.710 61 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 61 R C -1.664 174.686 176.300 0.084 0.000 1.021 61 R CA -1.122 55.048 56.100 0.117 0.000 0.889 61 R CB 2.383 32.743 30.300 0.101 0.000 1.243 61 R HN 0.225 nan 8.270 nan 0.000 0.464 62 V N 3.330 123.272 119.914 0.046 0.000 2.394 62 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 62 V C -0.355 175.774 176.094 0.057 0.000 1.031 62 V CA -0.570 61.746 62.300 0.027 0.000 0.881 62 V CB 1.406 33.204 31.823 -0.042 0.000 0.982 62 V HN 0.428 nan 8.190 nan 0.000 0.451 63 L N 4.484 125.773 121.223 0.110 0.000 2.322 63 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 63 L C 0.185 177.102 176.870 0.080 0.000 1.014 63 L CA -0.607 54.300 54.840 0.111 0.000 0.815 63 L CB 1.798 44.004 42.059 0.245 0.000 1.247 63 L HN 0.681 nan 8.230 nan 0.000 0.421 64 A N 3.443 126.185 122.820 -0.130 0.000 2.271 64 A HA 0.672 4.992 4.320 -0.000 0.000 0.317 64 A C -1.435 175.985 177.584 -0.273 0.000 1.245 64 A CA -0.253 51.736 52.037 -0.080 0.000 0.857 64 A CB 0.274 19.184 19.000 -0.151 0.000 1.175 64 A HN 0.570 nan 8.150 nan 0.000 0.512 65 Y N 1.206 121.480 120.300 -0.044 0.000 2.352 65 Y HA 0.538 5.088 4.550 -0.000 0.000 0.339 65 Y C 0.622 176.536 175.900 0.022 0.000 0.992 65 Y CA -0.491 57.596 58.100 -0.022 0.000 1.100 65 Y CB 1.550 39.986 38.460 -0.040 0.000 1.192 65 Y HN 0.819 nan 8.280 nan 0.000 0.458 66 R N 2.992 123.568 120.500 0.127 0.000 2.491 66 R HA 0.382 4.722 4.340 -0.000 0.000 0.283 66 R C -1.276 174.945 176.300 -0.133 0.000 1.072 66 R CA 0.162 56.179 56.100 -0.139 0.000 1.048 66 R CB 0.040 30.257 30.300 -0.139 0.000 0.983 66 R HN 0.707 nan 8.270 nan 0.000 0.450 67 I N 4.145 124.561 120.570 -0.256 0.000 2.312 67 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 67 I C 0.123 176.139 176.117 -0.167 0.000 1.008 67 I CA -0.824 60.372 61.300 -0.172 0.000 1.226 67 I CB 1.642 39.523 38.000 -0.197 0.000 1.371 67 I HN 0.743 nan 8.210 nan 0.000 0.468 68 A N 9.846 132.604 122.820 -0.104 0.000 2.522 68 A HA 0.243 4.563 4.320 -0.000 0.000 0.256 68 A C -1.240 176.262 177.584 -0.136 0.000 1.086 68 A CA -0.968 51.010 52.037 -0.098 0.000 0.763 68 A CB -0.292 18.676 19.000 -0.053 0.000 1.024 68 A HN 0.605 nan 8.150 nan 0.000 0.502 69 P HA -0.151 nan 4.420 nan 0.000 0.228 69 P C 0.398 177.654 177.300 -0.073 0.000 1.151 69 P CA 1.293 64.308 63.100 -0.142 0.000 0.770 69 P CB 0.422 32.073 31.700 -0.083 0.000 0.786 70 D N 1.109 121.491 120.400 -0.031 0.000 2.232 70 D HA -0.108 4.532 4.640 -0.000 0.000 0.220 70 D C 1.192 177.543 176.300 0.085 0.000 0.982 70 D CA 1.408 55.433 54.000 0.042 0.000 0.892 70 D CB -0.282 40.529 40.800 0.019 0.000 1.040 70 D HN 0.070 nan 8.370 nan 0.000 0.463 71 D N -1.644 118.775 120.400 0.032 0.000 2.431 71 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 71 D C 1.349 177.659 176.300 0.017 0.000 1.130 71 D CA 0.677 54.709 54.000 0.053 0.000 0.834 71 D CB 0.118 40.930 40.800 0.021 0.000 0.985 71 D HN 0.339 nan 8.370 nan 0.000 0.504 72 G N 0.225 108.993 108.800 -0.053 0.000 2.155 72 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 72 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 72 G C 0.637 175.582 174.900 0.075 0.000 0.983 72 G CA 0.253 45.344 45.100 -0.016 0.000 0.676 72 G HN 0.848 nan 8.290 nan 0.000 0.528 73 A N -0.620 122.212 122.820 0.020 0.000 2.507 73 A HA 0.621 4.941 4.320 -0.000 0.000 0.235 73 A C 0.610 178.223 177.584 0.047 0.000 1.070 73 A CA 0.445 52.498 52.037 0.026 0.000 0.768 73 A CB 0.312 19.311 19.000 -0.002 0.000 1.011 73 A HN 0.989 nan 8.150 nan 0.000 0.502 74 L N 1.122 122.379 121.223 0.056 0.000 2.334 74 L HA 0.681 5.021 4.340 -0.000 0.000 0.276 74 L C 0.118 177.096 176.870 0.180 0.000 1.014 74 L CA -0.490 54.402 54.840 0.086 0.000 0.815 74 L CB 2.275 44.317 42.059 -0.028 0.000 1.268 74 L HN 0.866 nan 8.230 nan 0.000 0.428 75 T N -1.180 113.536 114.554 0.271 0.000 2.971 75 T HA 0.380 4.730 4.350 -0.000 0.000 0.304 75 T C -0.646 174.189 174.700 0.224 0.000 1.038 75 T CA -0.577 61.678 62.100 0.258 0.000 1.007 75 T CB 1.220 70.157 68.868 0.116 0.000 1.055 75 T HN 0.272 nan 8.240 nan 0.000 0.451 76 F N 2.994 122.939 119.950 -0.007 0.000 2.623 76 F HA 0.416 4.943 4.527 -0.000 0.000 0.383 76 F C 1.000 176.687 175.800 -0.189 0.000 1.077 76 F CA 0.574 58.342 58.000 -0.387 0.000 1.268 76 F CB 0.412 39.236 39.000 -0.293 0.000 1.053 76 F HN 0.899 nan 8.300 nan 0.000 0.571 77 A N 4.500 126.679 122.820 -1.069 0.000 1.975 77 A HA 0.808 5.128 4.320 -0.000 0.000 0.197 77 A C 0.229 177.279 177.584 -0.890 0.000 1.537 77 A CA 0.618 52.261 52.037 -0.658 0.000 0.972 77 A CB -0.273 18.598 19.000 -0.216 0.000 1.019 77 A HN 1.277 nan 8.150 nan 0.000 0.488 78 A N -0.275 121.822 122.820 -1.206 0.000 2.586 78 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 78 A C -1.530 175.778 177.584 -0.460 0.000 1.086 78 A CA 0.033 51.649 52.037 -0.702 0.000 0.665 78 A CB 0.726 19.501 19.000 -0.374 0.000 1.279 78 A HN 0.621 nan 8.150 nan 0.000 0.423 79 E N -0.275 119.880 120.200 -0.075 0.000 2.366 79 E HA 0.699 5.049 4.350 -0.000 0.000 0.278 79 E C -1.329 175.279 176.600 0.013 0.000 0.923 79 E CA -0.656 55.782 56.400 0.064 0.000 0.761 79 E CB 2.011 31.866 29.700 0.258 0.000 1.231 79 E HN 0.709 nan 8.360 nan 0.000 0.443 80 S N 1.051 116.754 115.700 0.005 0.000 2.575 80 S HA 0.652 5.122 4.470 -0.000 0.000 0.278 80 S C -0.929 173.678 174.600 0.012 0.000 1.139 80 S CA -0.223 57.969 58.200 -0.012 0.000 0.954 80 S CB 1.324 64.490 63.200 -0.057 0.000 1.054 80 S HN 0.815 nan 8.310 nan 0.000 0.483 81 A N 4.745 127.577 122.820 0.020 0.000 2.407 81 A HA 0.636 4.956 4.320 -0.000 0.000 0.248 81 A C -0.563 177.046 177.584 0.043 0.000 1.082 81 A CA -0.211 51.852 52.037 0.044 0.000 0.785 81 A CB 0.133 19.156 19.000 0.038 0.000 1.020 81 A HN 0.744 nan 8.150 nan 0.000 0.489 82 L N 2.880 124.154 121.223 0.085 0.000 2.341 82 L HA 0.443 4.782 4.340 -0.000 0.000 0.267 82 L C -1.217 175.725 176.870 0.119 0.000 1.009 82 L CA -1.343 53.538 54.840 0.067 0.000 0.819 82 L CB 1.708 43.790 42.059 0.037 0.000 1.323 82 L HN 0.603 nan 8.230 nan 0.000 0.425 83 P HA 0.006 nan 4.420 nan 0.000 0.219 83 P C 0.440 177.837 177.300 0.163 0.000 1.150 83 P CA 0.682 63.841 63.100 0.098 0.000 0.814 83 P CB 0.897 32.618 31.700 0.036 0.000 0.787 84 G N -0.312 108.499 108.800 0.019 0.000 2.949 84 G HA2 0.435 4.395 3.960 -0.000 0.000 0.285 84 G HA3 0.435 4.395 3.960 -0.000 0.000 0.285 84 G C -0.979 173.356 174.900 -0.942 0.000 1.395 84 G CA -0.296 44.676 45.100 -0.214 0.000 0.901 84 G HN 0.132 nan 8.290 nan 0.000 0.519 85 S N -0.780 114.061 115.700 -1.432 0.000 2.552 85 S HA 0.207 4.677 4.470 -0.000 0.000 0.289 85 S C -0.138 174.141 174.600 -0.535 0.000 1.304 85 S CA -0.218 57.162 58.200 -1.366 0.000 1.063 85 S CB 0.696 63.501 63.200 -0.658 0.000 0.848 85 S HN 0.411 nan 8.310 nan 0.000 0.499 86 L N 4.453 125.468 121.223 -0.347 0.000 2.356 86 L HA 0.272 4.611 4.340 -0.000 0.000 0.282 86 L C 1.453 178.271 176.870 -0.087 0.000 1.132 86 L CA 0.151 54.898 54.840 -0.155 0.000 0.923 86 L CB -0.186 41.808 42.059 -0.108 0.000 1.278 86 L HN 0.890 nan 8.230 nan 0.000 0.436 87 T N -0.349 114.188 114.554 -0.028 0.000 2.896 87 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 87 T C 0.327 175.168 174.700 0.236 0.000 1.050 87 T CA 1.157 63.291 62.100 0.056 0.000 1.140 87 T CB -0.166 68.688 68.868 -0.023 0.000 0.877 87 T HN 0.535 nan 8.240 nan 0.000 0.457 88 H N -1.017 118.109 119.070 0.093 0.000 2.980 88 H HA 0.730 5.286 4.556 -0.000 0.000 0.367 88 H C -1.648 173.710 175.328 0.050 0.000 1.206 88 H CA -1.048 55.098 56.048 0.163 0.000 1.126 88 H CB 1.535 31.467 29.762 0.283 0.000 1.838 88 H HN 0.097 nan 8.280 nan 0.000 0.552 89 I N 2.840 123.148 120.570 -0.437 0.000 2.827 89 I HA 0.579 4.749 4.170 -0.000 0.000 0.298 89 I C -1.345 174.657 176.117 -0.192 0.000 1.235 89 I CA -0.120 61.057 61.300 -0.205 0.000 1.021 89 I CB 1.647 39.534 38.000 -0.188 0.000 1.259 89 I HN 0.899 nan 8.210 nan 0.000 0.427 90 S N 3.135 118.865 115.700 0.051 0.000 2.655 90 S HA 0.750 5.219 4.470 -0.000 0.000 0.266 90 S C -0.779 173.928 174.600 0.178 0.000 1.149 90 S CA -0.154 58.142 58.200 0.160 0.000 0.818 90 S CB 1.812 65.184 63.200 0.287 0.000 1.130 90 S HN 0.851 nan 8.310 nan 0.000 0.476 91 T N -1.540 113.136 114.554 0.203 0.000 2.838 91 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 91 T C -1.214 173.628 174.700 0.238 0.000 1.113 91 T CA -0.521 61.627 62.100 0.079 0.000 1.008 91 T CB 1.324 70.220 68.868 0.047 0.000 1.259 91 T HN 0.915 nan 8.240 nan 0.000 0.520 92 D N -0.309 120.213 120.400 0.203 0.000 2.411 92 D HA 0.126 4.766 4.640 -0.000 0.000 0.251 92 D C 0.718 177.065 176.300 0.077 0.000 1.201 92 D CA -0.483 53.689 54.000 0.287 0.000 0.996 92 D CB 0.459 41.502 40.800 0.405 0.000 1.101 92 D HN 0.637 nan 8.370 nan 0.000 0.504 93 H N -0.767 118.416 119.070 0.188 0.000 2.491 93 H HA -0.049 4.507 4.556 -0.000 0.000 0.290 93 H C 1.252 176.639 175.328 0.098 0.000 1.050 93 H CA 0.978 57.102 56.048 0.126 0.000 1.309 93 H CB 0.402 30.220 29.762 0.092 0.000 1.392 93 H HN 0.403 nan 8.280 nan 0.000 0.554 94 Q N -0.346 119.568 119.800 0.190 0.000 2.360 94 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 94 Q C 1.175 177.206 176.000 0.051 0.000 0.915 94 Q CA 0.513 56.382 55.803 0.110 0.000 0.943 94 Q CB 0.524 29.316 28.738 0.090 0.000 1.064 94 Q HN 0.583 nan 8.270 nan 0.000 0.511 95 G N 1.729 110.558 108.800 0.049 0.000 2.221 95 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 95 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 95 G C 0.671 175.496 174.900 -0.125 0.000 1.041 95 G CA 0.442 45.547 45.100 0.008 0.000 0.807 95 G HN 0.226 nan 8.290 nan 0.000 0.502 96 Q N -1.644 118.014 119.800 -0.237 0.000 2.392 96 Q HA 0.349 4.688 4.340 -0.000 0.000 0.219 96 Q C 0.526 175.929 176.000 -0.996 0.000 0.895 96 Q CA 0.856 56.301 55.803 -0.596 0.000 0.929 96 Q CB 0.540 28.863 28.738 -0.691 0.000 1.077 96 Q HN 0.640 nan 8.270 nan 0.000 0.532 97 F N -0.913 118.871 119.950 -0.276 0.000 2.599 97 F HA 0.472 4.998 4.527 -0.000 0.000 0.311 97 F C -0.336 175.048 175.800 -0.695 0.000 1.076 97 F CA -1.200 56.510 58.000 -0.484 0.000 0.937 97 F CB 1.747 40.398 39.000 -0.582 0.000 1.282 97 F HN -0.464 nan 8.300 nan 0.000 0.460 98 V N 2.892 122.517 119.914 -0.482 0.000 2.417 98 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 98 V C -0.795 175.019 176.094 -0.467 0.000 1.024 98 V CA -0.810 61.202 62.300 -0.480 0.000 0.861 98 V CB 1.396 32.952 31.823 -0.445 0.000 0.985 98 V HN 0.512 nan 8.190 nan 0.000 0.436 99 F N 4.051 124.002 119.950 0.002 0.000 2.421 99 F HA 0.687 5.214 4.527 -0.000 0.000 0.337 99 F C 0.077 175.887 175.800 0.017 0.000 1.105 99 F CA -0.841 57.167 58.000 0.013 0.000 1.049 99 F CB 1.821 40.852 39.000 0.053 0.000 1.139 99 F HN 0.134 nan 8.300 nan 0.000 0.479 100 V N 2.152 122.174 119.914 0.181 0.000 2.525 100 V HA 0.607 4.727 4.120 -0.000 0.000 0.299 100 V C 0.048 176.206 176.094 0.106 0.000 1.034 100 V CA -0.853 61.510 62.300 0.106 0.000 0.863 100 V CB 1.661 33.493 31.823 0.015 0.000 0.999 100 V HN 0.921 nan 8.190 nan 0.000 0.423 101 G N 1.977 110.868 108.800 0.152 0.000 2.348 101 G HA2 0.527 4.487 3.960 -0.000 0.000 0.312 101 G HA3 0.527 4.487 3.960 -0.000 0.000 0.312 101 G C -0.453 174.487 174.900 0.066 0.000 1.126 101 G CA -0.327 44.846 45.100 0.122 0.000 0.865 101 G HN 0.657 nan 8.290 nan 0.000 0.474 102 S N 1.666 117.377 115.700 0.018 0.000 2.596 102 S HA 0.272 4.742 4.470 -0.000 0.000 0.318 102 S C 0.464 175.068 174.600 0.006 0.000 1.097 102 S CA -0.718 57.465 58.200 -0.028 0.000 1.080 102 S CB 0.790 63.937 63.200 -0.089 0.000 0.991 102 S HN 0.577 nan 8.310 nan 0.000 0.471 103 Y N 5.793 126.021 120.300 -0.119 0.000 2.109 103 Y HA -0.100 4.450 4.550 -0.000 0.000 0.285 103 Y C 1.766 177.641 175.900 -0.043 0.000 1.131 103 Y CA 2.282 60.323 58.100 -0.098 0.000 1.121 103 Y CB -0.345 38.012 38.460 -0.173 0.000 0.987 103 Y HN 0.716 nan 8.280 nan 0.000 0.495 104 N N 0.188 118.953 118.700 0.108 0.000 2.084 104 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 104 N C 1.818 177.314 175.510 -0.023 0.000 1.030 104 N CA 1.784 54.864 53.050 0.050 0.000 0.849 104 N CB -0.660 37.892 38.487 0.108 0.000 1.012 104 N HN 0.479 nan 8.380 nan 0.000 0.423 105 A N -0.127 122.674 122.820 -0.031 0.000 2.119 105 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 105 A C 1.356 178.911 177.584 -0.048 0.000 1.153 105 A CA 0.917 52.938 52.037 -0.026 0.000 0.692 105 A CB -0.751 18.233 19.000 -0.027 0.000 0.799 105 A HN 0.364 nan 8.150 nan 0.000 0.458 106 G N 0.094 108.846 108.800 -0.079 0.000 2.333 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.296 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.296 106 G C -0.295 174.578 174.900 -0.045 0.000 1.059 106 G CA 0.733 45.781 45.100 -0.086 0.000 1.050 106 G HN 1.448 nan 8.290 nan 0.000 0.508 107 N N -2.305 116.373 118.700 -0.035 0.000 3.106 107 N HA 0.731 5.471 4.740 -0.000 0.000 0.253 107 N C -1.336 174.157 175.510 -0.029 0.000 1.506 107 N CA -0.374 52.655 53.050 -0.034 0.000 0.876 107 N CB 2.004 40.465 38.487 -0.045 0.000 1.452 107 N HN 0.894 nan 8.380 nan 0.000 0.542 108 V N -0.232 119.645 119.914 -0.062 0.000 2.709 108 V HA 0.889 5.009 4.120 -0.000 0.000 0.308 108 V C -1.100 174.944 176.094 -0.083 0.000 1.062 108 V CA -0.104 62.164 62.300 -0.054 0.000 0.901 108 V CB 1.517 33.288 31.823 -0.087 0.000 1.003 108 V HN 1.212 nan 8.190 nan 0.000 0.425 109 S N 4.845 120.529 115.700 -0.027 0.000 2.599 109 S HA 0.885 5.355 4.470 -0.000 0.000 0.287 109 S C -1.194 173.416 174.600 0.017 0.000 1.105 109 S CA -0.779 57.398 58.200 -0.039 0.000 0.899 109 S CB 1.934 65.108 63.200 -0.043 0.000 1.100 109 S HN 0.871 nan 8.310 nan 0.000 0.482 110 V N 1.550 121.448 119.914 -0.027 0.000 2.448 110 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 110 V C -0.310 175.748 176.094 -0.060 0.000 1.025 110 V CA -0.410 61.864 62.300 -0.043 0.000 0.859 110 V CB 1.619 33.390 31.823 -0.086 0.000 0.988 110 V HN 1.041 nan 8.190 nan 0.000 0.431 111 T N 4.877 119.382 114.554 -0.081 0.000 2.797 111 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 111 T C -0.042 174.646 174.700 -0.019 0.000 0.991 111 T CA -0.466 61.594 62.100 -0.068 0.000 0.979 111 T CB 1.144 69.933 68.868 -0.132 0.000 0.943 111 T HN 0.671 nan 8.240 nan 0.000 0.444 112 R N 3.434 123.944 120.500 0.018 0.000 2.389 112 R HA 0.386 4.726 4.340 -0.000 0.000 0.295 112 R C -0.856 175.329 176.300 -0.192 0.000 1.075 112 R CA -0.327 55.759 56.100 -0.024 0.000 1.005 112 R CB 0.226 30.540 30.300 0.024 0.000 0.987 112 R HN 0.558 nan 8.270 nan 0.000 0.452 113 L N 4.322 125.350 121.223 -0.324 0.000 2.287 113 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 113 L C -0.249 176.463 176.870 -0.262 0.000 1.022 113 L CA -0.321 54.330 54.840 -0.314 0.000 0.814 113 L CB 1.749 43.593 42.059 -0.359 0.000 1.217 113 L HN 0.646 nan 8.230 nan 0.000 0.420 114 E N 2.812 122.893 120.200 -0.199 0.000 2.102 114 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 114 E C -0.747 175.778 176.600 -0.124 0.000 0.894 114 E CA -0.361 55.950 56.400 -0.149 0.000 0.746 114 E CB 0.808 30.439 29.700 -0.116 0.000 1.129 114 E HN 0.497 nan 8.360 nan 0.000 0.416 115 D N 3.210 123.552 120.400 -0.096 0.000 2.699 115 D HA -0.210 4.430 4.640 -0.000 0.000 0.239 115 D C 0.735 177.015 176.300 -0.033 0.000 1.136 115 D CA 1.725 55.699 54.000 -0.042 0.000 0.668 115 D CB -1.139 39.646 40.800 -0.025 0.000 1.060 115 D HN 0.895 nan 8.370 nan 0.000 0.429 116 G N -1.532 107.228 108.800 -0.067 0.000 2.234 116 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 116 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 116 G C 0.380 175.063 174.900 -0.361 0.000 0.987 116 G CA 0.427 45.474 45.100 -0.089 0.000 0.625 116 G HN 0.582 nan 8.290 nan 0.000 0.532 117 L N 2.433 123.451 121.223 -0.342 0.000 2.317 117 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 117 L C -1.857 174.849 176.870 -0.272 0.000 1.024 117 L CA -2.369 52.257 54.840 -0.356 0.000 0.810 117 L CB 1.878 43.751 42.059 -0.311 0.000 1.240 117 L HN -0.068 nan 8.230 nan 0.000 0.427 118 P HA 0.012 nan 4.420 nan 0.000 0.271 118 P C 0.128 177.332 177.300 -0.160 0.000 1.226 118 P CA -0.031 62.928 63.100 -0.235 0.000 0.765 118 P CB 1.373 32.933 31.700 -0.233 0.000 0.835 119 V N 0.060 119.895 119.914 -0.132 0.000 3.159 119 V HA 0.658 4.778 4.120 -0.000 0.000 0.333 119 V C 0.445 176.503 176.094 -0.061 0.000 1.424 119 V CA 0.133 62.380 62.300 -0.089 0.000 1.125 119 V CB -0.286 31.488 31.823 -0.082 0.000 1.075 119 V HN 0.871 nan 8.190 nan 0.000 0.482 120 G N -0.354 108.408 108.800 -0.063 0.000 2.357 120 G HA2 0.181 4.141 3.960 -0.000 0.000 0.643 120 G HA3 0.181 4.141 3.960 -0.000 0.000 0.643 120 G C -1.023 173.855 174.900 -0.036 0.000 1.358 120 G CA -0.328 44.748 45.100 -0.041 0.000 0.986 120 G HN 0.627 nan 8.290 nan 0.000 0.620 121 V N 0.863 120.758 119.914 -0.031 0.000 2.488 121 V HA 0.324 4.444 4.120 -0.000 0.000 0.277 121 V C 1.506 177.579 176.094 -0.034 0.000 1.046 121 V CA 0.181 62.459 62.300 -0.036 0.000 0.986 121 V CB 1.212 33.011 31.823 -0.040 0.000 0.989 121 V HN 0.847 nan 8.190 nan 0.000 0.475 122 V N 2.664 122.556 119.914 -0.036 0.000 2.685 122 V HA 0.184 4.304 4.120 -0.000 0.000 0.244 122 V C 0.383 176.364 176.094 -0.188 0.000 1.054 122 V CA 1.044 63.319 62.300 -0.042 0.000 1.076 122 V CB 0.061 31.909 31.823 0.042 0.000 0.725 122 V HN 0.996 nan 8.190 nan 0.000 0.467 123 D N -1.891 118.390 120.400 -0.200 0.000 2.648 123 D HA 0.523 5.162 4.640 -0.000 0.000 0.244 123 D C -1.620 174.569 176.300 -0.185 0.000 1.244 123 D CA -0.108 53.727 54.000 -0.277 0.000 0.772 123 D CB 2.495 43.035 40.800 -0.433 0.000 1.379 123 D HN -0.136 nan 8.370 nan 0.000 0.428 124 V N 1.087 120.895 119.914 -0.178 0.000 2.932 124 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 124 V C -0.679 175.319 176.094 -0.160 0.000 1.147 124 V CA -0.829 61.383 62.300 -0.147 0.000 0.951 124 V CB 2.105 33.870 31.823 -0.097 0.000 1.031 124 V HN 0.474 nan 8.190 nan 0.000 0.426 125 V N 3.545 123.348 119.914 -0.185 0.000 2.350 125 V HA 0.492 4.612 4.120 -0.000 0.000 0.285 125 V C -0.033 176.009 176.094 -0.087 0.000 1.014 125 V CA -0.570 61.629 62.300 -0.169 0.000 0.831 125 V CB 1.450 33.066 31.823 -0.346 0.000 1.000 125 V HN 0.881 nan 8.190 nan 0.000 0.433 126 E N 2.539 122.712 120.200 -0.045 0.000 2.359 126 E HA 0.501 4.851 4.350 -0.000 0.000 0.255 126 E C 1.277 177.877 176.600 0.000 0.000 1.191 126 E CA 0.259 56.645 56.400 -0.024 0.000 0.952 126 E CB 0.979 30.667 29.700 -0.020 0.000 1.152 126 E HN 0.947 nan 8.360 nan 0.000 0.496 127 G N 0.204 109.002 108.800 -0.004 0.000 2.148 127 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 127 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 127 G C 0.145 175.050 174.900 0.009 0.000 0.981 127 G CA 0.388 45.489 45.100 0.002 0.000 0.670 127 G HN 0.280 nan 8.290 nan 0.000 0.528 128 L N 1.817 123.046 121.223 0.010 0.000 2.556 128 L HA 0.287 4.627 4.340 -0.000 0.000 0.245 128 L C -0.373 176.484 176.870 -0.022 0.000 1.174 128 L CA -1.078 53.775 54.840 0.021 0.000 1.117 128 L CB 0.251 42.345 42.059 0.058 0.000 1.409 128 L HN -0.007 nan 8.230 nan 0.000 0.411 129 D N 2.827 123.202 120.400 -0.042 0.000 2.570 129 D HA 0.071 4.711 4.640 -0.000 0.000 0.243 129 D C 1.353 177.563 176.300 -0.151 0.000 1.171 129 D CA 1.151 55.091 54.000 -0.101 0.000 0.879 129 D CB 0.978 41.733 40.800 -0.075 0.000 1.143 129 D HN 0.742 nan 8.370 nan 0.000 0.511 130 G N 2.500 111.096 108.800 -0.341 0.000 2.160 130 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.251 130 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.251 130 G C 0.666 175.550 174.900 -0.026 0.000 1.008 130 G CA -0.033 44.748 45.100 -0.532 0.000 0.724 130 G HN 0.819 nan 8.290 nan 0.000 0.514 131 C N 0.636 119.933 119.300 -0.004 0.000 2.419 131 C HA 0.266 4.726 4.460 -0.000 0.000 0.398 131 C C 1.665 176.776 174.990 0.201 0.000 1.498 131 C CA 0.457 59.538 59.018 0.104 0.000 1.494 131 C CB -0.437 27.339 27.740 0.060 0.000 2.485 131 C HN 0.507 nan 8.230 nan 0.000 0.608 132 H N 2.465 121.662 119.070 0.213 0.000 2.827 132 H HA 0.235 4.791 4.556 -0.000 0.000 0.269 132 H C 0.600 176.042 175.328 0.190 0.000 1.031 132 H CA 1.068 57.276 56.048 0.267 0.000 1.202 132 H CB 0.678 30.607 29.762 0.277 0.000 1.511 132 H HN 0.907 nan 8.280 nan 0.000 0.517 133 S N -0.748 115.051 115.700 0.164 0.000 2.611 133 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 133 S C -1.509 173.079 174.600 -0.020 0.000 1.131 133 S CA -0.499 57.582 58.200 -0.200 0.000 0.826 133 S CB 1.713 64.481 63.200 -0.720 0.000 1.095 133 S HN 0.278 nan 8.310 nan 0.000 0.461 134 A N 1.684 124.551 122.820 0.077 0.000 2.375 134 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 134 A C -1.075 176.605 177.584 0.160 0.000 1.066 134 A CA -0.769 51.346 52.037 0.130 0.000 0.722 134 A CB 0.780 19.882 19.000 0.171 0.000 1.206 134 A HN 0.724 nan 8.150 nan 0.000 0.435 135 N N 2.592 121.364 118.700 0.121 0.000 2.504 135 N HA 0.274 5.014 4.740 -0.000 0.000 0.280 135 N C -1.241 174.380 175.510 0.184 0.000 1.052 135 N CA -0.435 52.726 53.050 0.185 0.000 0.887 135 N CB 2.346 40.939 38.487 0.176 0.000 1.323 135 N HN 0.609 nan 8.380 nan 0.000 0.509 136 I N 2.215 122.818 120.570 0.055 0.000 2.588 136 I HA -0.001 4.169 4.170 -0.000 0.000 0.283 136 I C 0.938 177.021 176.117 -0.057 0.000 1.119 136 I CA 0.170 61.457 61.300 -0.021 0.000 1.419 136 I CB 0.574 38.540 38.000 -0.056 0.000 1.394 136 I HN 0.540 nan 8.210 nan 0.000 0.562 137 S N 6.926 122.559 115.700 -0.112 0.000 2.589 137 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 137 S C -1.824 172.590 174.600 -0.310 0.000 1.342 137 S CA -0.741 57.138 58.200 -0.534 0.000 1.005 137 S CB 0.256 63.353 63.200 -0.173 0.000 0.909 137 S HN 0.562 nan 8.310 nan 0.000 0.555 138 P HA -0.144 nan 4.420 nan 0.000 0.216 138 P C 0.803 178.000 177.300 -0.172 0.000 1.150 138 P CA 1.573 64.524 63.100 -0.249 0.000 0.843 138 P CB -0.157 31.372 31.700 -0.285 0.000 0.787 139 D N -2.550 117.792 120.400 -0.097 0.000 2.340 139 D HA -0.040 4.600 4.640 -0.000 0.000 0.220 139 D C 0.450 176.783 176.300 0.055 0.000 1.039 139 D CA -0.104 53.875 54.000 -0.035 0.000 0.866 139 D CB -1.365 39.422 40.800 -0.021 0.000 0.913 139 D HN -0.008 nan 8.370 nan 0.000 0.523 140 N N -0.401 118.391 118.700 0.153 0.000 2.753 140 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 140 N C 0.484 176.085 175.510 0.152 0.000 1.097 140 N CA 0.825 54.023 53.050 0.247 0.000 0.786 140 N CB -0.497 38.174 38.487 0.307 0.000 1.137 140 N HN 0.140 nan 8.380 nan 0.000 0.566 141 R N -1.546 119.014 120.500 0.099 0.000 2.316 141 R HA 0.277 4.617 4.340 -0.000 0.000 0.201 141 R C -0.196 176.150 176.300 0.076 0.000 0.888 141 R CA 0.658 56.808 56.100 0.083 0.000 1.041 141 R CB 0.332 30.669 30.300 0.062 0.000 1.115 141 R HN 0.181 nan 8.270 nan 0.000 0.559 142 T N 1.672 116.284 114.554 0.097 0.000 2.792 142 T HA 0.379 4.729 4.350 -0.000 0.000 0.280 142 T C -0.860 173.959 174.700 0.197 0.000 0.990 142 T CA -0.471 61.707 62.100 0.129 0.000 0.960 142 T CB 1.979 70.951 68.868 0.173 0.000 0.939 142 T HN -0.132 nan 8.240 nan 0.000 0.439 143 L N 4.028 125.324 121.223 0.121 0.000 2.264 143 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 143 L C -1.451 175.564 176.870 0.242 0.000 1.044 143 L CA -0.480 54.415 54.840 0.092 0.000 0.807 143 L CB 0.367 42.332 42.059 -0.156 0.000 1.192 143 L HN 0.620 nan 8.230 nan 0.000 0.425 144 W N 5.530 126.838 121.300 0.014 0.000 2.332 144 W HA 0.521 5.181 4.660 -0.000 0.000 0.306 144 W C -0.643 175.867 176.519 -0.015 0.000 1.149 144 W CA -0.591 56.747 57.345 -0.012 0.000 1.271 144 W CB 1.275 30.733 29.460 -0.002 0.000 1.243 144 W HN 0.144 nan 8.180 nan 0.000 0.459 145 V N 6.488 126.489 119.914 0.146 0.000 2.305 145 V HA 0.255 4.374 4.120 -0.000 0.000 0.275 145 V C -2.197 173.948 176.094 0.085 0.000 1.020 145 V CA -2.240 60.143 62.300 0.139 0.000 0.811 145 V CB 1.082 33.052 31.823 0.245 0.000 1.031 145 V HN 0.252 nan 8.190 nan 0.000 0.439 146 P HA 0.259 nan 4.420 nan 0.000 0.271 146 P C -0.349 177.023 177.300 0.119 0.000 1.226 146 P CA 0.227 63.376 63.100 0.082 0.000 0.765 146 P CB 0.826 32.587 31.700 0.102 0.000 0.835 147 A N 4.277 127.151 122.820 0.091 0.000 2.511 147 A HA 0.217 4.537 4.320 -0.000 0.000 0.340 147 A C 1.221 178.872 177.584 0.111 0.000 1.396 147 A CA -0.478 51.614 52.037 0.091 0.000 0.887 147 A CB -0.637 18.391 19.000 0.047 0.000 1.145 147 A HN 0.679 nan 8.150 nan 0.000 0.497 148 L N 2.165 123.502 121.223 0.189 0.000 1.997 148 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 148 L C 2.289 179.252 176.870 0.155 0.000 1.074 148 L CA 2.000 56.972 54.840 0.220 0.000 0.763 148 L CB -0.065 42.241 42.059 0.411 0.000 0.890 148 L HN 0.732 nan 8.230 nan 0.000 0.434 149 K N -0.900 119.561 120.400 0.102 0.000 2.362 149 K HA -0.141 4.178 4.320 -0.000 0.000 0.200 149 K C 1.601 178.226 176.600 0.041 0.000 1.046 149 K CA 1.007 57.328 56.287 0.056 0.000 0.952 149 K CB -0.006 32.482 32.500 -0.020 0.000 0.753 149 K HN 0.557 nan 8.250 nan 0.000 0.466 150 Q N 0.378 120.201 119.800 0.040 0.000 2.219 150 Q HA 0.023 4.363 4.340 -0.000 0.000 0.209 150 Q C -0.817 175.206 176.000 0.038 0.000 0.854 150 Q CA -0.184 55.636 55.803 0.028 0.000 0.960 150 Q CB 0.688 29.433 28.738 0.012 0.000 1.116 150 Q HN 0.148 nan 8.270 nan 0.000 0.500 151 D N 2.031 122.467 120.400 0.060 0.000 2.686 151 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 151 D C -0.351 175.986 176.300 0.061 0.000 1.160 151 D CA 1.332 55.376 54.000 0.073 0.000 0.645 151 D CB -0.800 40.041 40.800 0.070 0.000 1.039 151 D HN 0.528 nan 8.370 nan 0.000 0.423 152 R N -1.296 119.227 120.500 0.038 0.000 2.716 152 R HA 0.736 5.076 4.340 -0.000 0.000 0.271 152 R C -1.169 175.100 176.300 -0.052 0.000 1.028 152 R CA -0.979 55.113 56.100 -0.014 0.000 0.883 152 R CB 1.086 31.360 30.300 -0.044 0.000 1.250 152 R HN -0.008 nan 8.270 nan 0.000 0.465 153 I N 1.771 122.244 120.570 -0.163 0.000 2.411 153 I HA 0.343 4.513 4.170 -0.000 0.000 0.284 153 I C -0.445 175.482 176.117 -0.316 0.000 1.012 153 I CA -0.946 60.227 61.300 -0.212 0.000 1.119 153 I CB 1.830 39.629 38.000 -0.335 0.000 1.261 153 I HN 0.603 nan 8.210 nan 0.000 0.448 154 C N 6.670 125.828 119.300 -0.236 0.000 2.539 154 C HA 0.513 4.973 4.460 -0.000 0.000 0.392 154 C C 0.293 174.954 174.990 -0.547 0.000 1.269 154 C CA -0.556 58.223 59.018 -0.398 0.000 2.250 154 C CB 0.026 27.596 27.740 -0.283 0.000 2.584 154 C HN 0.526 nan 8.230 nan 0.000 0.589 155 L N 2.707 123.459 121.223 -0.785 0.000 2.333 155 L HA 0.633 4.972 4.340 -0.000 0.000 0.280 155 L C -0.750 175.671 176.870 -0.747 0.000 1.004 155 L CA -0.004 54.426 54.840 -0.683 0.000 0.820 155 L CB 0.687 42.353 42.059 -0.655 0.000 1.247 155 L HN 0.546 nan 8.230 nan 0.000 0.416 156 F N -0.084 119.767 119.950 -0.165 0.000 2.551 156 F HA 0.483 5.009 4.527 -0.000 0.000 0.316 156 F C 0.486 176.236 175.800 -0.084 0.000 1.089 156 F CA -0.753 57.181 58.000 -0.111 0.000 0.915 156 F CB 2.309 41.250 39.000 -0.098 0.000 1.186 156 F HN 0.229 nan 8.300 nan 0.000 0.456 157 T N 2.477 117.108 114.554 0.129 0.000 2.817 157 T HA 0.402 4.752 4.350 -0.000 0.000 0.293 157 T C -0.369 174.378 174.700 0.078 0.000 0.964 157 T CA -0.437 61.707 62.100 0.073 0.000 1.085 157 T CB 0.988 69.882 68.868 0.044 0.000 0.921 157 T HN 0.271 nan 8.240 nan 0.000 0.502 158 V N 4.884 124.832 119.914 0.056 0.000 2.334 158 V HA 0.262 4.382 4.120 -0.000 0.000 0.267 158 V C 0.890 177.002 176.094 0.031 0.000 1.040 158 V CA -0.764 61.558 62.300 0.036 0.000 0.866 158 V CB 0.431 32.293 31.823 0.064 0.000 1.019 158 V HN 1.100 nan 8.190 nan 0.000 0.468 159 S N 3.008 118.713 115.700 0.009 0.000 2.606 159 S HA 0.090 4.559 4.470 -0.000 0.000 0.257 159 S C 0.908 175.511 174.600 0.005 0.000 1.327 159 S CA -0.316 57.886 58.200 0.003 0.000 0.984 159 S CB 0.673 63.860 63.200 -0.022 0.000 0.941 159 S HN 0.662 nan 8.310 nan 0.000 0.576 160 D N 1.160 121.577 120.400 0.028 0.000 2.144 160 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 160 D C 0.918 177.307 176.300 0.147 0.000 0.984 160 D CA 1.656 55.711 54.000 0.091 0.000 0.834 160 D CB -0.467 40.370 40.800 0.062 0.000 0.955 160 D HN 0.877 nan 8.370 nan 0.000 0.465 161 D N -1.089 119.332 120.400 0.036 0.000 2.370 161 D HA 0.209 4.849 4.640 -0.000 0.000 0.230 161 D C 1.295 177.617 176.300 0.035 0.000 1.143 161 D CA 0.226 54.278 54.000 0.088 0.000 0.834 161 D CB -0.117 40.637 40.800 -0.077 0.000 0.944 161 D HN 0.154 nan 8.370 nan 0.000 0.504 162 G N 0.012 108.611 108.800 -0.335 0.000 2.148 162 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 162 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 162 G C -0.073 174.705 174.900 -0.203 0.000 0.981 162 G CA 0.012 44.596 45.100 -0.860 0.000 0.670 162 G HN 0.627 nan 8.290 nan 0.000 0.528 163 H N -0.730 118.209 119.070 -0.218 0.000 2.511 163 H HA 0.522 5.078 4.556 -0.000 0.000 0.346 163 H C 0.416 175.678 175.328 -0.109 0.000 1.128 163 H CA -0.552 55.416 56.048 -0.133 0.000 1.342 163 H CB 1.153 30.870 29.762 -0.075 0.000 1.470 163 H HN 0.117 nan 8.280 nan 0.000 0.546 164 L N 3.294 124.499 121.223 -0.030 0.000 2.282 164 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 164 L C -0.543 176.364 176.870 0.062 0.000 1.033 164 L CA -0.762 54.045 54.840 -0.054 0.000 0.807 164 L CB 1.416 43.269 42.059 -0.342 0.000 1.209 164 L HN 0.267 nan 8.230 nan 0.000 0.423 165 V N 2.900 122.913 119.914 0.164 0.000 2.407 165 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 165 V C 0.526 176.752 176.094 0.220 0.000 1.018 165 V CA -0.834 61.568 62.300 0.170 0.000 0.842 165 V CB 1.593 33.470 31.823 0.089 0.000 0.996 165 V HN 0.876 nan 8.190 nan 0.000 0.426 166 A N 5.279 128.239 122.820 0.233 0.000 2.566 166 A HA 0.261 4.581 4.320 -0.000 0.000 0.245 166 A C 0.514 178.039 177.584 -0.099 0.000 1.056 166 A CA 0.295 52.313 52.037 -0.032 0.000 0.757 166 A CB -0.018 18.949 19.000 -0.055 0.000 0.979 166 A HN 0.871 nan 8.150 nan 0.000 0.508 167 Q N 0.708 120.389 119.800 -0.199 0.000 2.177 167 Q HA 0.397 4.737 4.340 -0.000 0.000 0.183 167 Q C -0.660 175.245 176.000 -0.159 0.000 1.040 167 Q CA -0.583 55.130 55.803 -0.149 0.000 1.089 167 Q CB 0.748 29.384 28.738 -0.170 0.000 1.130 167 Q HN 0.795 nan 8.270 nan 0.000 0.575 168 D N 0.997 121.321 120.400 -0.126 0.000 2.736 168 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 168 D C -2.231 174.006 176.300 -0.105 0.000 1.304 168 D CA -1.300 52.633 54.000 -0.113 0.000 0.934 168 D CB 1.394 42.148 40.800 -0.076 0.000 1.382 168 D HN 0.354 nan 8.370 nan 0.000 0.571 169 P HA 0.167 nan 4.420 nan 0.000 0.268 169 P C 0.322 177.497 177.300 -0.208 0.000 1.208 169 P CA -0.383 62.632 63.100 -0.141 0.000 0.777 169 P CB 0.885 32.507 31.700 -0.131 0.000 0.875 170 A N 1.299 123.992 122.820 -0.212 0.000 2.167 170 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 170 A C 0.525 177.880 177.584 -0.382 0.000 1.151 170 A CA 1.107 52.967 52.037 -0.296 0.000 0.735 170 A CB -0.483 18.379 19.000 -0.230 0.000 0.802 170 A HN 0.791 nan 8.150 nan 0.000 0.467 171 E N -2.746 117.263 120.200 -0.318 0.000 2.421 171 E HA 0.467 4.817 4.350 -0.000 0.000 0.276 171 E C -0.860 175.564 176.600 -0.292 0.000 1.154 171 E CA -0.299 55.887 56.400 -0.356 0.000 0.883 171 E CB 0.462 29.987 29.700 -0.293 0.000 1.429 171 E HN 0.564 nan 8.360 nan 0.000 0.436 172 V N -2.049 117.661 119.914 -0.340 0.000 2.864 172 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 172 V C -0.107 175.927 176.094 -0.099 0.000 1.073 172 V CA -0.216 61.944 62.300 -0.233 0.000 0.956 172 V CB 1.467 32.998 31.823 -0.487 0.000 1.023 172 V HN 1.063 nan 8.190 nan 0.000 0.435 173 T N -0.097 114.517 114.554 0.100 0.000 2.918 173 T HA 0.816 5.165 4.350 -0.000 0.000 0.286 173 T C 0.110 174.979 174.700 0.282 0.000 1.026 173 T CA 0.064 62.247 62.100 0.138 0.000 1.031 173 T CB 1.645 70.563 68.868 0.084 0.000 1.046 173 T HN 1.366 nan 8.240 nan 0.000 0.479 174 T N -1.236 113.444 114.554 0.210 0.000 2.870 174 T HA 0.652 5.002 4.350 -0.000 0.000 0.277 174 T C 0.219 174.990 174.700 0.119 0.000 1.000 174 T CA -0.863 61.364 62.100 0.212 0.000 0.982 174 T CB 0.682 69.678 68.868 0.213 0.000 1.249 174 T HN 0.581 nan 8.240 nan 0.000 0.589 175 V N 1.475 121.445 119.914 0.093 0.000 2.999 175 V HA 0.157 4.277 4.120 -0.000 0.000 0.307 175 V C 0.883 177.016 176.094 0.066 0.000 1.084 175 V CA -0.213 62.126 62.300 0.064 0.000 1.155 175 V CB 0.486 32.341 31.823 0.053 0.000 0.975 175 V HN 1.033 nan 8.190 nan 0.000 0.490 176 E N 3.017 123.248 120.200 0.052 0.000 2.415 176 E HA 0.315 4.665 4.350 -0.000 0.000 0.260 176 E C 1.019 177.651 176.600 0.053 0.000 1.016 176 E CA 0.931 57.361 56.400 0.048 0.000 0.924 176 E CB -0.096 29.626 29.700 0.037 0.000 0.961 176 E HN 1.023 nan 8.360 nan 0.000 0.459 177 G N 2.943 111.778 108.800 0.059 0.000 2.143 177 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.248 177 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.248 177 G C 0.838 175.784 174.900 0.077 0.000 0.991 177 G CA 0.521 45.660 45.100 0.065 0.000 0.689 177 G HN 0.817 nan 8.290 nan 0.000 0.522 178 A N -0.050 122.820 122.820 0.084 0.000 1.897 178 A HA 0.517 4.837 4.320 -0.000 0.000 0.215 178 A C 2.573 180.220 177.584 0.105 0.000 1.181 178 A CA 2.062 54.156 52.037 0.094 0.000 0.620 178 A CB -0.559 18.501 19.000 0.101 0.000 0.821 178 A HN 2.521 nan 8.150 nan 0.000 0.443 179 G N -0.195 108.672 108.800 0.112 0.000 2.470 179 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.286 179 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.286 179 G C -2.158 172.812 174.900 0.117 0.000 1.115 179 G CA -0.180 44.996 45.100 0.127 0.000 1.122 179 G HN 0.525 nan 8.290 nan 0.000 0.522 180 P HA 0.083 nan 4.420 nan 0.000 0.263 180 P C 0.736 178.097 177.300 0.101 0.000 1.195 180 P CA 0.253 63.425 63.100 0.121 0.000 0.762 180 P CB 1.459 33.239 31.700 0.133 0.000 0.799 181 R N 3.349 123.874 120.500 0.041 0.000 2.207 181 R HA 0.182 4.522 4.340 -0.000 0.000 0.180 181 R C 0.514 176.884 176.300 0.116 0.000 1.445 181 R CA 0.062 56.124 56.100 -0.063 0.000 1.217 181 R CB 0.474 30.573 30.300 -0.334 0.000 1.135 181 R HN 0.595 nan 8.270 nan 0.000 0.481 182 H N -0.228 118.776 119.070 -0.110 0.000 2.710 182 H HA 0.507 5.063 4.556 -0.000 0.000 0.361 182 H C -0.631 174.633 175.328 -0.107 0.000 1.175 182 H CA -0.911 55.061 56.048 -0.126 0.000 1.206 182 H CB 2.089 31.753 29.762 -0.163 0.000 1.750 182 H HN 0.201 nan 8.280 nan 0.000 0.553 183 M N 0.326 119.897 119.600 -0.048 0.000 2.682 183 M HA 0.588 5.067 4.480 -0.000 0.000 0.272 183 M C -1.801 174.390 176.300 -0.182 0.000 1.232 183 M CA -1.091 54.140 55.300 -0.115 0.000 0.849 183 M CB 2.552 35.048 32.600 -0.173 0.000 1.695 183 M HN 0.355 nan 8.290 nan 0.000 0.481 184 V N -1.612 118.182 119.914 -0.200 0.000 3.114 184 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 184 V C -1.577 174.372 176.094 -0.242 0.000 1.168 184 V CA -0.742 61.483 62.300 -0.125 0.000 1.015 184 V CB 2.201 34.051 31.823 0.046 0.000 1.050 184 V HN 0.892 nan 8.190 nan 0.000 0.433 185 F N 0.292 120.256 119.950 0.024 0.000 2.470 185 F HA 0.637 5.164 4.527 -0.000 0.000 0.329 185 F C 0.427 176.326 175.800 0.166 0.000 1.072 185 F CA -0.398 57.601 58.000 -0.002 0.000 0.989 185 F CB 1.324 40.279 39.000 -0.076 0.000 1.193 185 F HN 0.864 nan 8.300 nan 0.000 0.481 186 H N 3.025 122.297 119.070 0.336 0.000 2.707 186 H HA 0.171 4.727 4.556 -0.000 0.000 0.359 186 H C -1.827 173.640 175.328 0.233 0.000 1.113 186 H CA -1.205 55.053 56.048 0.351 0.000 1.422 186 H CB 1.204 31.198 29.762 0.385 0.000 1.443 186 H HN 0.258 nan 8.280 nan 0.000 0.591 187 P HA -0.168 nan 4.420 nan 0.000 0.219 187 P C 0.506 177.958 177.300 0.254 0.000 1.146 187 P CA 1.444 64.626 63.100 0.138 0.000 0.808 187 P CB 0.107 31.820 31.700 0.022 0.000 0.779 188 N N -0.223 118.784 118.700 0.511 0.000 2.521 188 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 188 N C 0.287 175.889 175.510 0.154 0.000 1.146 188 N CA 0.518 53.733 53.050 0.275 0.000 0.893 188 N CB -1.111 37.498 38.487 0.203 0.000 0.975 188 N HN 0.151 nan 8.380 nan 0.000 0.451 189 E N -2.089 118.215 120.200 0.173 0.000 3.170 189 E HA -0.260 4.090 4.350 -0.000 0.000 0.284 189 E C 0.185 176.793 176.600 0.013 0.000 0.967 189 E CA 0.794 57.231 56.400 0.061 0.000 0.919 189 E CB -1.172 28.517 29.700 -0.018 0.000 1.469 189 E HN 0.437 nan 8.360 nan 0.000 0.444 190 Q N -1.317 118.493 119.800 0.017 0.000 2.391 190 Q HA 0.154 4.494 4.340 -0.000 0.000 0.211 190 Q C 0.205 175.914 176.000 -0.485 0.000 0.908 190 Q CA 1.107 56.780 55.803 -0.217 0.000 0.920 190 Q CB 0.508 29.104 28.738 -0.237 0.000 1.056 190 Q HN 0.389 nan 8.270 nan 0.000 0.523 191 Y N -0.906 119.386 120.300 -0.013 0.000 2.605 191 Y HA 0.685 5.235 4.550 -0.000 0.000 0.343 191 Y C -0.486 175.226 175.900 -0.313 0.000 1.036 191 Y CA -1.386 56.618 58.100 -0.160 0.000 1.065 191 Y CB 1.778 40.067 38.460 -0.285 0.000 1.288 191 Y HN -0.143 nan 8.280 nan 0.000 0.481 192 A N 0.686 123.260 122.820 -0.410 0.000 2.475 192 A HA 0.855 5.175 4.320 -0.000 0.000 0.301 192 A C -2.325 174.818 177.584 -0.735 0.000 1.059 192 A CA -0.735 50.871 52.037 -0.719 0.000 0.710 192 A CB 0.892 19.265 19.000 -1.043 0.000 1.288 192 A HN 0.654 nan 8.150 nan 0.000 0.408 193 Y N -0.096 120.145 120.300 -0.099 0.000 2.361 193 Y HA 0.563 5.112 4.550 -0.000 0.000 0.337 193 Y C 0.082 175.967 175.900 -0.026 0.000 0.965 193 Y CA -0.676 57.408 58.100 -0.027 0.000 1.091 193 Y CB 1.941 40.346 38.460 -0.091 0.000 1.182 193 Y HN 0.770 nan 8.280 nan 0.000 0.450 194 C N 4.282 123.709 119.300 0.212 0.000 2.417 194 C HA 0.797 5.256 4.460 -0.000 0.000 0.324 194 C C -0.569 174.499 174.990 0.129 0.000 1.240 194 C CA -0.678 58.442 59.018 0.170 0.000 1.632 194 C CB 0.492 28.411 27.740 0.298 0.000 2.241 194 C HN 0.799 nan 8.230 nan 0.000 0.499 195 V N 7.812 127.775 119.914 0.081 0.000 2.427 195 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 195 V C -0.496 175.633 176.094 0.058 0.000 1.034 195 V CA -0.175 62.160 62.300 0.058 0.000 0.893 195 V CB 1.284 33.126 31.823 0.032 0.000 0.982 195 V HN 0.932 nan 8.190 nan 0.000 0.452 196 N N 5.215 123.958 118.700 0.072 0.000 2.425 196 N HA 0.219 4.959 4.740 -0.000 0.000 0.268 196 N C 0.652 176.202 175.510 0.068 0.000 0.991 196 N CA -0.197 52.900 53.050 0.079 0.000 0.931 196 N CB 2.012 40.559 38.487 0.101 0.000 1.130 196 N HN 0.875 nan 8.380 nan 0.000 0.493 197 E N 2.967 123.199 120.200 0.054 0.000 2.031 197 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 197 E C 1.094 177.781 176.600 0.145 0.000 0.994 197 E CA 0.988 57.437 56.400 0.082 0.000 0.800 197 E CB 0.143 29.882 29.700 0.066 0.000 0.752 197 E HN 0.527 nan 8.360 nan 0.000 0.447 198 L N 0.976 122.277 121.223 0.131 0.000 2.275 198 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 198 L C 1.474 178.415 176.870 0.118 0.000 1.119 198 L CA 0.920 55.835 54.840 0.125 0.000 0.790 198 L CB -0.389 41.734 42.059 0.106 0.000 0.919 198 L HN 0.301 nan 8.230 nan 0.000 0.443 199 N N -2.648 116.121 118.700 0.115 0.000 2.194 199 N HA -0.033 4.707 4.740 -0.000 0.000 0.231 199 N C 0.061 175.643 175.510 0.119 0.000 1.247 199 N CA -0.125 52.994 53.050 0.114 0.000 0.884 199 N CB 0.413 38.956 38.487 0.093 0.000 1.146 199 N HN -0.113 nan 8.380 nan 0.000 0.516 200 S N 0.099 115.869 115.700 0.116 0.000 3.405 200 S HA -0.143 4.327 4.470 -0.000 0.000 0.373 200 S C -0.203 174.456 174.600 0.099 0.000 0.939 200 S CA 0.874 59.130 58.200 0.095 0.000 1.295 200 S CB -1.987 61.254 63.200 0.068 0.000 0.919 200 S HN 0.900 nan 8.310 nan 0.000 0.535 201 S N -0.991 114.766 115.700 0.094 0.000 2.632 201 S HA 0.875 5.344 4.470 -0.000 0.000 0.289 201 S C -0.555 174.085 174.600 0.066 0.000 1.115 201 S CA -0.911 57.342 58.200 0.090 0.000 0.889 201 S CB 2.332 65.575 63.200 0.072 0.000 1.116 201 S HN 0.285 nan 8.310 nan 0.000 0.486 202 V N 1.719 121.647 119.914 0.022 0.000 2.540 202 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 202 V C -1.115 174.941 176.094 -0.064 0.000 1.035 202 V CA -0.668 61.608 62.300 -0.041 0.000 0.873 202 V CB 1.760 33.449 31.823 -0.222 0.000 0.992 202 V HN 0.932 nan 8.190 nan 0.000 0.428 203 D N 2.701 123.086 120.400 -0.024 0.000 2.192 203 D HA 0.474 5.114 4.640 -0.000 0.000 0.246 203 D C -0.630 175.560 176.300 -0.183 0.000 1.042 203 D CA -0.173 53.726 54.000 -0.169 0.000 0.847 203 D CB 2.624 43.290 40.800 -0.224 0.000 1.186 203 D HN 0.244 nan 8.370 nan 0.000 0.461 204 V N 2.931 122.679 119.914 -0.276 0.000 2.350 204 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 204 V C -0.635 175.293 176.094 -0.277 0.000 1.028 204 V CA -0.673 61.534 62.300 -0.156 0.000 0.860 204 V CB 0.591 32.375 31.823 -0.066 0.000 0.990 204 V HN 0.410 nan 8.190 nan 0.000 0.453 205 W N 3.013 124.298 121.300 -0.024 0.000 2.376 205 W HA 0.499 5.159 4.660 0.000 0.000 0.312 205 W C 0.373 176.953 176.519 0.102 0.000 1.060 205 W CA -0.500 56.891 57.345 0.077 0.000 1.221 205 W CB 1.078 30.629 29.460 0.152 0.000 1.281 205 W HN 0.519 nan 8.180 nan 0.000 0.456 206 E N 3.755 124.147 120.200 0.320 0.000 2.130 206 E HA 0.125 4.475 4.350 -0.000 0.000 0.284 206 E C 0.872 177.522 176.600 0.082 0.000 1.018 206 E CA -0.244 56.165 56.400 0.016 0.000 0.817 206 E CB 0.783 30.510 29.700 0.044 0.000 1.078 206 E HN 0.600 nan 8.360 nan 0.000 0.396 207 L N 3.841 125.059 121.223 -0.009 0.000 2.042 207 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 207 L C 1.264 178.189 176.870 0.092 0.000 1.076 207 L CA 1.316 56.249 54.840 0.155 0.000 0.749 207 L CB -0.361 41.759 42.059 0.101 0.000 0.893 207 L HN 0.493 nan 8.230 nan 0.000 0.432 208 K N 0.858 121.247 120.400 -0.018 0.000 2.740 208 K HA 0.112 4.431 4.320 -0.000 0.000 0.246 208 K C -1.053 175.519 176.600 -0.046 0.000 1.021 208 K CA -0.490 55.791 56.287 -0.011 0.000 1.021 208 K CB 0.949 33.439 32.500 -0.017 0.000 1.233 208 K HN -0.004 nan 8.250 nan 0.000 0.497 209 D N 2.972 123.366 120.400 -0.011 0.000 2.393 209 D HA 0.117 4.757 4.640 -0.000 0.000 0.246 209 D C -1.618 174.608 176.300 -0.123 0.000 1.275 209 D CA -1.557 52.422 54.000 -0.035 0.000 0.979 209 D CB 0.210 41.039 40.800 0.049 0.000 1.101 209 D HN 0.175 nan 8.370 nan 0.000 0.505 210 P HA -0.107 nan 4.420 nan 0.000 0.222 210 P C 0.022 177.007 177.300 -0.526 0.000 1.142 210 P CA 1.390 64.237 63.100 -0.423 0.000 0.788 210 P CB -0.112 31.264 31.700 -0.541 0.000 0.767 211 H N -3.223 115.852 119.070 0.009 0.000 2.542 211 H HA 0.443 4.999 4.556 -0.000 0.000 0.283 211 H C 1.407 176.739 175.328 0.006 0.000 1.059 211 H CA 0.323 56.375 56.048 0.007 0.000 1.162 211 H CB -0.152 29.616 29.762 0.009 0.000 1.539 211 H HN 0.004 nan 8.280 nan 0.000 0.543 212 G N 0.801 109.622 108.800 0.035 0.000 2.143 212 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 212 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 212 G C -0.299 174.627 174.900 0.044 0.000 0.991 212 G CA -0.065 45.052 45.100 0.030 0.000 0.689 212 G HN 0.384 nan 8.290 nan 0.000 0.522 213 N N -0.430 118.314 118.700 0.072 0.000 2.404 213 N HA 0.576 5.316 4.740 -0.000 0.000 0.297 213 N C 0.111 175.676 175.510 0.092 0.000 1.163 213 N CA -0.662 52.431 53.050 0.072 0.000 0.864 213 N CB 1.350 39.889 38.487 0.088 0.000 1.247 213 N HN 0.147 nan 8.380 nan 0.000 0.510 214 I N 1.519 122.145 120.570 0.094 0.000 2.379 214 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 214 I C 0.225 176.495 176.117 0.254 0.000 1.063 214 I CA 0.131 61.535 61.300 0.172 0.000 1.351 214 I CB 0.407 38.448 38.000 0.069 0.000 1.410 214 I HN 0.127 nan 8.210 nan 0.000 0.505 215 E N 4.738 125.122 120.200 0.306 0.000 2.288 215 E HA 0.227 4.577 4.350 -0.000 0.000 0.268 215 E C -1.389 175.322 176.600 0.185 0.000 0.885 215 E CA -0.629 55.924 56.400 0.255 0.000 0.767 215 E CB 2.620 32.407 29.700 0.145 0.000 1.220 215 E HN 0.545 nan 8.360 nan 0.000 0.427 216 C N 3.672 122.892 119.300 -0.134 0.000 2.256 216 C HA 0.265 4.725 4.460 -0.000 0.000 0.333 216 C C 1.688 176.503 174.990 -0.290 0.000 1.183 216 C CA -0.359 58.258 59.018 -0.670 0.000 1.692 216 C CB -1.592 25.457 27.740 -1.151 0.000 2.274 216 C HN 0.578 nan 8.230 nan 0.000 0.509 217 V N 2.993 122.799 119.914 -0.180 0.000 3.506 217 V HA 0.245 4.364 4.120 -0.000 0.000 0.263 217 V C 0.385 176.416 176.094 -0.105 0.000 1.203 217 V CA 0.730 62.984 62.300 -0.077 0.000 1.133 217 V CB -0.996 30.844 31.823 0.029 0.000 0.802 217 V HN 0.904 nan 8.190 nan 0.000 0.459 218 Q N -0.412 119.288 119.800 -0.167 0.000 2.426 218 Q HA 0.512 4.852 4.340 -0.000 0.000 0.278 218 Q C -1.762 174.137 176.000 -0.168 0.000 1.007 218 Q CA -0.353 55.369 55.803 -0.135 0.000 0.850 218 Q CB 2.597 31.274 28.738 -0.103 0.000 1.427 218 Q HN 0.373 nan 8.270 nan 0.000 0.391 219 T N 3.448 117.933 114.554 -0.114 0.000 2.937 219 T HA 0.545 4.895 4.350 -0.000 0.000 0.297 219 T C -1.014 173.664 174.700 -0.035 0.000 0.991 219 T CA -0.443 61.601 62.100 -0.093 0.000 0.990 219 T CB 0.599 69.417 68.868 -0.084 0.000 0.991 219 T HN 0.417 nan 8.240 nan 0.000 0.440 220 L N 2.186 123.399 121.223 -0.015 0.000 2.381 220 L HA 0.550 4.889 4.340 -0.000 0.000 0.268 220 L C -0.376 176.565 176.870 0.118 0.000 0.997 220 L CA -1.185 53.693 54.840 0.063 0.000 0.818 220 L CB 2.036 44.165 42.059 0.116 0.000 1.310 220 L HN 0.528 nan 8.230 nan 0.000 0.416 221 D N 3.024 123.506 120.400 0.138 0.000 2.343 221 D HA 0.143 4.782 4.640 -0.000 0.000 0.255 221 D C 0.736 177.167 176.300 0.219 0.000 1.187 221 D CA -0.306 53.782 54.000 0.147 0.000 0.875 221 D CB 1.414 42.287 40.800 0.121 0.000 1.136 221 D HN 0.545 nan 8.370 nan 0.000 0.469 222 M N 1.727 121.468 119.600 0.235 0.000 2.595 222 M HA 0.126 4.606 4.480 -0.000 0.000 0.248 222 M C -0.098 176.315 176.300 0.188 0.000 1.119 222 M CA 0.160 55.637 55.300 0.295 0.000 1.079 222 M CB 0.206 33.005 32.600 0.332 0.000 1.472 222 M HN 0.062 nan 8.290 nan 0.000 0.501 223 M N 1.728 121.374 119.600 0.077 0.000 2.291 223 M HA 0.507 4.987 4.480 -0.000 0.000 0.324 223 M C -2.399 173.811 176.300 -0.149 0.000 1.148 223 M CA -2.826 52.396 55.300 -0.131 0.000 1.104 223 M CB -0.407 32.041 32.600 -0.254 0.000 1.483 223 M HN -0.213 nan 8.290 nan 0.000 0.467 224 P HA -0.003 nan 4.420 nan 0.000 0.267 224 P C 0.423 177.646 177.300 -0.128 0.000 1.200 224 P CA 0.143 62.833 63.100 -0.684 0.000 0.772 224 P CB 0.239 31.435 31.700 -0.839 0.000 0.855 225 E N 1.804 121.993 120.200 -0.019 0.000 2.331 225 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 225 E C 0.512 177.128 176.600 0.027 0.000 1.008 225 E CA 1.229 57.650 56.400 0.034 0.000 0.843 225 E CB -0.538 29.189 29.700 0.045 0.000 0.761 225 E HN 0.314 nan 8.360 nan 0.000 0.507 226 N N 0.069 118.772 118.700 0.004 0.000 2.280 226 N HA 0.049 4.789 4.740 -0.000 0.000 0.192 226 N C -0.565 174.958 175.510 0.022 0.000 1.109 226 N CA -0.077 52.974 53.050 0.003 0.000 0.855 226 N CB 0.143 38.620 38.487 -0.017 0.000 0.974 226 N HN 0.153 nan 8.380 nan 0.000 0.482 227 F N 2.759 122.646 119.950 -0.106 0.000 2.495 227 F HA 0.145 4.672 4.527 -0.000 0.000 0.365 227 F C 0.654 176.424 175.800 -0.050 0.000 1.090 227 F CA -0.290 57.654 58.000 -0.093 0.000 1.235 227 F CB 0.671 39.596 39.000 -0.124 0.000 1.119 227 F HN -0.099 nan 8.300 nan 0.000 0.562 228 S N 3.829 119.075 115.700 -0.757 0.000 2.612 228 S HA 0.236 4.706 4.470 -0.000 0.000 0.203 228 S C -1.021 173.179 174.600 -0.667 0.000 0.965 228 S CA -0.877 56.995 58.200 -0.546 0.000 1.157 228 S CB -0.221 62.836 63.200 -0.238 0.000 1.526 228 S HN 0.700 nan 8.310 nan 0.000 0.423 229 D N 1.237 120.904 120.400 -1.222 0.000 2.666 229 D HA 0.441 5.081 4.640 -0.000 0.000 0.252 229 D C -0.470 175.670 176.300 -0.267 0.000 1.143 229 D CA -0.304 53.306 54.000 -0.649 0.000 1.096 229 D CB 1.976 42.431 40.800 -0.574 0.000 1.260 229 D HN 0.214 nan 8.370 nan 0.000 0.633 230 T N 1.504 116.044 114.554 -0.022 0.000 2.761 230 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 230 T C 0.413 175.289 174.700 0.293 0.000 0.931 230 T CA 0.046 62.196 62.100 0.083 0.000 1.164 230 T CB -0.076 68.797 68.868 0.009 0.000 0.876 230 T HN 0.090 nan 8.240 nan 0.000 0.534 231 R N 2.474 123.147 120.500 0.289 0.000 2.401 231 R HA 0.163 4.503 4.340 -0.000 0.000 0.299 231 R C -0.395 176.101 176.300 0.327 0.000 1.064 231 R CA -0.232 56.073 56.100 0.341 0.000 1.000 231 R CB 0.442 30.902 30.300 0.267 0.000 0.973 231 R HN 0.614 nan 8.270 nan 0.000 0.438 232 W N 3.723 125.067 121.300 0.073 0.000 1.177 232 W HA 0.396 5.056 4.660 -0.000 0.000 0.309 232 W C -1.004 175.513 176.519 -0.003 0.000 0.863 232 W CA -1.325 56.041 57.345 0.036 0.000 1.725 232 W CB 0.203 29.691 29.460 0.047 0.000 1.770 232 W HN 0.679 nan 8.180 nan 0.000 0.479 233 A N 1.386 124.289 122.820 0.138 0.000 2.466 233 A HA 0.609 4.929 4.320 -0.000 0.000 0.238 233 A C 0.641 178.166 177.584 -0.098 0.000 1.074 233 A CA 1.057 53.097 52.037 0.004 0.000 0.774 233 A CB 0.716 19.735 19.000 0.032 0.000 1.015 233 A HN 0.855 nan 8.150 nan 0.000 0.498 234 A N 0.719 123.455 122.820 -0.139 0.000 1.807 234 A HA 0.512 4.832 4.320 -0.000 0.000 0.178 234 A C 0.354 177.777 177.584 -0.269 0.000 2.008 234 A CA 0.669 52.560 52.037 -0.245 0.000 1.178 234 A CB -0.156 18.690 19.000 -0.257 0.000 0.966 234 A HN 0.700 nan 8.150 nan 0.000 0.653 235 D N -0.779 119.570 120.400 -0.085 0.000 2.326 235 D HA 0.648 5.288 4.640 -0.000 0.000 0.248 235 D C -1.092 175.237 176.300 0.048 0.000 1.001 235 D CA -0.103 53.850 54.000 -0.078 0.000 0.961 235 D CB 1.689 42.414 40.800 -0.125 0.000 1.183 235 D HN 0.328 nan 8.370 nan 0.000 0.502 236 I N 1.189 121.596 120.570 -0.270 0.000 2.752 236 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 236 I C -1.785 173.946 176.117 -0.643 0.000 1.219 236 I CA -0.459 60.746 61.300 -0.159 0.000 1.030 236 I CB 1.507 39.482 38.000 -0.041 0.000 1.259 236 I HN 0.413 nan 8.210 nan 0.000 0.423 237 H N 6.492 125.617 119.070 0.092 0.000 3.046 237 H HA 0.546 5.102 4.556 -0.000 0.000 0.361 237 H C -1.517 173.907 175.328 0.161 0.000 1.235 237 H CA -0.512 55.563 56.048 0.045 0.000 1.146 237 H CB 2.853 32.557 29.762 -0.097 0.000 1.859 237 H HN 0.575 nan 8.280 nan 0.000 0.548 238 I N 1.548 122.254 120.570 0.226 0.000 2.689 238 I HA 0.267 4.437 4.170 -0.000 0.000 0.299 238 I C 0.313 176.521 176.117 0.151 0.000 1.059 238 I CA -0.520 60.860 61.300 0.134 0.000 1.055 238 I CB 1.952 39.951 38.000 -0.001 0.000 1.243 238 I HN 0.723 nan 8.210 nan 0.000 0.425 239 T N 2.969 117.618 114.554 0.159 0.000 2.860 239 T HA 0.282 4.632 4.350 -0.000 0.000 0.299 239 T C -1.989 172.746 174.700 0.058 0.000 1.045 239 T CA -1.092 61.094 62.100 0.144 0.000 1.071 239 T CB 0.751 69.757 68.868 0.229 0.000 0.985 239 T HN 0.406 nan 8.240 nan 0.000 0.537 240 P HA -0.119 nan 4.420 nan 0.000 0.216 240 P C 1.065 178.376 177.300 0.018 0.000 1.153 240 P CA 1.309 64.443 63.100 0.057 0.000 0.858 240 P CB -0.130 31.624 31.700 0.091 0.000 0.789 241 D N -1.883 118.525 120.400 0.014 0.000 2.363 241 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 241 D C 1.397 177.651 176.300 -0.077 0.000 1.020 241 D CA 0.825 54.818 54.000 -0.012 0.000 0.892 241 D CB -1.252 39.548 40.800 -0.000 0.000 0.900 241 D HN 0.213 nan 8.370 nan 0.000 0.531 242 G N 0.614 109.319 108.800 -0.158 0.000 2.166 242 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.260 242 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.260 242 G C 1.169 175.954 174.900 -0.192 0.000 0.986 242 G CA 0.478 45.375 45.100 -0.338 0.000 0.683 242 G HN 0.472 nan 8.290 nan 0.000 0.527 243 R N -0.582 119.759 120.500 -0.265 0.000 2.210 243 R HA 0.143 4.483 4.340 -0.000 0.000 0.203 243 R C 0.280 176.197 176.300 -0.638 0.000 1.010 243 R CA 0.693 56.515 56.100 -0.464 0.000 1.008 243 R CB 0.201 30.104 30.300 -0.661 0.000 0.923 243 R HN 0.589 nan 8.270 nan 0.000 0.469 244 H N -0.090 118.930 119.070 -0.083 0.000 2.600 244 H HA 0.330 4.886 4.556 -0.000 0.000 0.357 244 H C -1.308 173.863 175.328 -0.261 0.000 1.106 244 H CA -0.977 54.957 56.048 -0.191 0.000 1.193 244 H CB 2.193 31.912 29.762 -0.071 0.000 1.594 244 H HN -0.105 nan 8.280 nan 0.000 0.526 245 L N 3.236 124.256 121.223 -0.338 0.000 2.385 245 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 245 L C -1.715 174.962 176.870 -0.322 0.000 0.990 245 L CA -0.518 54.169 54.840 -0.255 0.000 0.821 245 L CB 1.238 43.082 42.059 -0.359 0.000 1.279 245 L HN 0.427 nan 8.230 nan 0.000 0.412 246 Y N 3.290 123.726 120.300 0.227 0.000 2.524 246 Y HA 0.892 5.441 4.550 -0.000 0.000 0.344 246 Y C 0.053 176.174 175.900 0.368 0.000 1.012 246 Y CA -0.581 57.667 58.100 0.248 0.000 1.068 246 Y CB 2.242 40.789 38.460 0.145 0.000 1.249 246 Y HN 0.746 nan 8.280 nan 0.000 0.468 247 A N 0.837 123.885 122.820 0.380 0.000 2.549 247 A HA 0.814 5.134 4.320 -0.000 0.000 0.297 247 A C -1.123 176.531 177.584 0.117 0.000 1.061 247 A CA -0.745 51.490 52.037 0.329 0.000 0.690 247 A CB 0.601 19.774 19.000 0.289 0.000 1.287 247 A HN 1.069 nan 8.150 nan 0.000 0.402 248 C N 0.149 119.525 119.300 0.127 0.000 2.614 248 C HA 0.919 5.379 4.460 -0.000 0.000 0.320 248 C C -0.814 174.150 174.990 -0.044 0.000 1.200 248 C CA -0.649 58.348 59.018 -0.035 0.000 1.700 248 C CB 1.633 29.327 27.740 -0.077 0.000 2.275 248 C HN 0.897 nan 8.230 nan 0.000 0.492 249 D N 0.639 120.980 120.400 -0.099 0.000 2.629 249 D HA 0.341 4.981 4.640 -0.000 0.000 0.250 249 D C 0.617 176.839 176.300 -0.130 0.000 1.126 249 D CA -0.448 53.486 54.000 -0.110 0.000 0.852 249 D CB 1.657 42.369 40.800 -0.148 0.000 1.335 249 D HN 0.660 nan 8.370 nan 0.000 0.518 250 R N 1.181 121.559 120.500 -0.203 0.000 2.148 250 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 250 R C 1.720 178.033 176.300 0.020 0.000 1.103 250 R CA 1.242 57.163 56.100 -0.298 0.000 0.983 250 R CB 0.238 29.904 30.300 -1.056 0.000 0.874 250 R HN 0.418 nan 8.270 nan 0.000 0.451 251 T N 0.189 114.882 114.554 0.232 0.000 2.809 251 T HA 0.004 4.354 4.350 -0.000 0.000 0.260 251 T C 1.768 176.585 174.700 0.195 0.000 1.039 251 T CA 1.226 63.522 62.100 0.327 0.000 1.141 251 T CB -0.012 69.121 68.868 0.442 0.000 0.869 251 T HN 0.298 nan 8.240 nan 0.000 0.437 252 A N 0.724 123.594 122.820 0.084 0.000 2.169 252 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 252 A C 1.218 178.785 177.584 -0.029 0.000 1.153 252 A CA 0.448 52.493 52.037 0.014 0.000 0.756 252 A CB -0.401 18.463 19.000 -0.227 0.000 0.813 252 A HN 0.297 nan 8.150 nan 0.000 0.471 253 S N -1.305 114.371 115.700 -0.040 0.000 3.628 253 S HA -0.135 4.335 4.470 -0.000 0.000 0.373 253 S C -0.248 174.303 174.600 -0.081 0.000 0.968 253 S CA 0.959 59.124 58.200 -0.057 0.000 1.215 253 S CB -1.690 61.494 63.200 -0.027 0.000 0.912 253 S HN 0.522 nan 8.310 nan 0.000 0.495 254 L N 0.297 121.452 121.223 -0.113 0.000 2.350 254 L HA 0.689 5.029 4.340 -0.000 0.000 0.260 254 L C -0.086 176.692 176.870 -0.152 0.000 1.015 254 L CA -0.929 53.840 54.840 -0.118 0.000 0.821 254 L CB 1.745 43.744 42.059 -0.100 0.000 1.370 254 L HN 0.187 nan 8.230 nan 0.000 0.416 255 I N 0.754 121.211 120.570 -0.187 0.000 2.355 255 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 255 I C -0.360 175.668 176.117 -0.148 0.000 0.999 255 I CA -0.285 60.858 61.300 -0.263 0.000 1.163 255 I CB 1.969 39.692 38.000 -0.461 0.000 1.316 255 I HN 0.516 nan 8.210 nan 0.000 0.454 256 T N 5.803 120.293 114.554 -0.106 0.000 2.817 256 T HA 0.329 4.679 4.350 -0.000 0.000 0.293 256 T C 0.039 174.523 174.700 -0.360 0.000 0.964 256 T CA -0.368 61.580 62.100 -0.253 0.000 1.085 256 T CB 1.383 70.106 68.868 -0.243 0.000 0.921 256 T HN 0.169 nan 8.240 nan 0.000 0.502 257 V N 4.809 124.389 119.914 -0.556 0.000 2.407 257 V HA 0.501 4.621 4.120 -0.000 0.000 0.278 257 V C -0.549 175.127 176.094 -0.697 0.000 1.037 257 V CA -0.614 61.386 62.300 -0.500 0.000 0.900 257 V CB 0.352 31.989 31.823 -0.310 0.000 0.983 257 V HN 0.746 nan 8.190 nan 0.000 0.459 258 F N 2.283 121.955 119.950 -0.464 0.000 2.532 258 F HA 0.610 5.137 4.527 -0.000 0.000 0.321 258 F C 0.567 176.182 175.800 -0.307 0.000 1.089 258 F CA -0.509 57.287 58.000 -0.340 0.000 0.926 258 F CB 2.308 41.124 39.000 -0.306 0.000 1.168 258 F HN 0.508 nan 8.300 nan 0.000 0.459 259 S N 1.279 116.973 115.700 -0.009 0.000 2.608 259 S HA 0.859 5.329 4.470 -0.000 0.000 0.291 259 S C -1.009 173.548 174.600 -0.072 0.000 1.146 259 S CA -0.725 57.450 58.200 -0.041 0.000 1.043 259 S CB 1.724 64.906 63.200 -0.030 0.000 1.037 259 S HN 0.360 nan 8.310 nan 0.000 0.520 260 V N 2.709 122.553 119.914 -0.117 0.000 2.495 260 V HA 0.547 4.666 4.120 -0.000 0.000 0.298 260 V C 0.665 176.714 176.094 -0.076 0.000 1.031 260 V CA -0.771 61.462 62.300 -0.112 0.000 0.871 260 V CB 1.545 33.305 31.823 -0.105 0.000 0.988 260 V HN 1.159 nan 8.190 nan 0.000 0.432 261 S N 2.797 118.449 115.700 -0.079 0.000 2.580 261 S HA 0.110 4.580 4.470 -0.000 0.000 0.266 261 S C 0.944 175.512 174.600 -0.054 0.000 1.354 261 S CA -0.105 58.053 58.200 -0.070 0.000 1.008 261 S CB 0.476 63.623 63.200 -0.090 0.000 0.898 261 S HN 0.761 nan 8.310 nan 0.000 0.555 262 E N 1.105 121.280 120.200 -0.041 0.000 2.118 262 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 262 E C 1.198 177.779 176.600 -0.031 0.000 0.992 262 E CA 1.637 58.025 56.400 -0.020 0.000 0.804 262 E CB -0.327 29.365 29.700 -0.014 0.000 0.741 262 E HN 0.941 nan 8.360 nan 0.000 0.458 263 D N -0.970 119.391 120.400 -0.065 0.000 2.340 263 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 263 D C 1.249 177.424 176.300 -0.209 0.000 1.039 263 D CA 0.700 54.655 54.000 -0.075 0.000 0.866 263 D CB 0.239 41.028 40.800 -0.018 0.000 0.913 263 D HN 0.211 nan 8.370 nan 0.000 0.523 264 G N 0.179 108.814 108.800 -0.275 0.000 2.148 264 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 264 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 264 G C 1.097 175.604 174.900 -0.655 0.000 0.981 264 G CA 0.876 45.742 45.100 -0.390 0.000 0.670 264 G HN 0.703 nan 8.290 nan 0.000 0.528 265 S N -1.775 113.490 115.700 -0.724 0.000 2.503 265 S HA 0.517 4.987 4.470 -0.000 0.000 0.217 265 S C 0.650 175.025 174.600 -0.376 0.000 0.999 265 S CA 0.774 58.432 58.200 -0.902 0.000 0.914 265 S CB 0.770 63.641 63.200 -0.548 0.000 0.782 265 S HN 0.926 nan 8.310 nan 0.000 0.520 266 V N 2.605 122.381 119.914 -0.230 0.000 2.483 266 V HA 0.480 4.600 4.120 -0.000 0.000 0.297 266 V C -0.485 175.545 176.094 -0.107 0.000 1.027 266 V CA -0.789 61.431 62.300 -0.134 0.000 0.855 266 V CB 1.622 33.388 31.823 -0.096 0.000 0.995 266 V HN 0.386 nan 8.190 nan 0.000 0.424 267 L N 3.166 124.329 121.223 -0.099 0.000 2.360 267 L HA 0.692 5.032 4.340 -0.000 0.000 0.271 267 L C 0.140 177.018 176.870 0.013 0.000 1.057 267 L CA -0.126 54.658 54.840 -0.093 0.000 0.803 267 L CB 1.908 43.823 42.059 -0.240 0.000 1.207 267 L HN 0.610 nan 8.230 nan 0.000 0.445 268 S N 1.191 116.944 115.700 0.089 0.000 2.614 268 S HA 0.293 4.763 4.470 -0.000 0.000 0.288 268 S C -0.710 173.940 174.600 0.083 0.000 1.137 268 S CA -0.820 57.426 58.200 0.077 0.000 0.992 268 S CB 1.813 65.013 63.200 0.000 0.000 1.026 268 S HN 0.392 nan 8.310 nan 0.000 0.486 269 K N 2.454 122.853 120.400 -0.002 0.000 2.378 269 K HA 0.135 4.455 4.320 -0.000 0.000 0.288 269 K C 0.422 176.813 176.600 -0.348 0.000 1.057 269 K CA -0.071 56.007 56.287 -0.347 0.000 0.971 269 K CB 0.423 32.733 32.500 -0.316 0.000 0.975 269 K HN 0.560 nan 8.250 nan 0.000 0.475 270 E N 1.622 121.552 120.200 -0.450 0.000 2.201 270 E HA 0.107 4.456 4.350 -0.000 0.000 0.193 270 E C 0.864 177.212 176.600 -0.420 0.000 0.957 270 E CA 0.303 56.502 56.400 -0.336 0.000 0.858 270 E CB 0.767 30.317 29.700 -0.252 0.000 0.816 270 E HN 0.846 nan 8.360 nan 0.000 0.475 271 G N -0.105 108.270 108.800 -0.709 0.000 2.321 271 G HA2 0.417 4.377 3.960 -0.000 0.000 0.296 271 G HA3 0.417 4.377 3.960 -0.000 0.000 0.296 271 G C -1.765 172.461 174.900 -1.123 0.000 1.287 271 G CA -0.955 43.681 45.100 -0.773 0.000 0.846 271 G HN -0.022 nan 8.290 nan 0.000 0.508 272 F N -0.482 119.364 119.950 -0.173 0.000 2.565 272 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 272 F C -0.077 175.621 175.800 -0.170 0.000 1.091 272 F CA -0.898 56.990 58.000 -0.187 0.000 0.915 272 F CB 2.799 41.695 39.000 -0.174 0.000 1.208 272 F HN 0.440 nan 8.300 nan 0.000 0.453 273 Q N 3.757 123.527 119.800 -0.051 0.000 2.341 273 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 273 Q C -2.938 172.984 176.000 -0.131 0.000 1.013 273 Q CA -2.457 53.261 55.803 -0.141 0.000 0.798 273 Q CB 2.023 30.562 28.738 -0.331 0.000 1.253 273 Q HN 0.169 nan 8.270 nan 0.000 0.457 274 P HA 0.160 nan 4.420 nan 0.000 0.268 274 P C -0.923 176.358 177.300 -0.032 0.000 1.204 274 P CA 0.038 63.110 63.100 -0.046 0.000 0.768 274 P CB 1.337 33.024 31.700 -0.021 0.000 0.842 275 T N 0.778 115.315 114.554 -0.028 0.000 2.654 275 T HA 0.213 4.562 4.350 -0.000 0.000 0.289 275 T C -1.014 173.700 174.700 0.023 0.000 1.062 275 T CA -0.729 61.395 62.100 0.039 0.000 1.041 275 T CB 0.611 69.459 68.868 -0.034 0.000 1.417 275 T HN 0.169 nan 8.240 nan 0.000 0.510 276 E N 2.419 122.645 120.200 0.043 0.000 2.568 276 E HA 0.051 4.400 4.350 -0.000 0.000 0.262 276 E C -0.067 176.522 176.600 -0.019 0.000 0.961 276 E CA 0.528 56.934 56.400 0.011 0.000 0.945 276 E CB 0.136 29.855 29.700 0.031 0.000 0.924 276 E HN 0.596 nan 8.360 nan 0.000 0.467 277 T N 3.862 118.398 114.554 -0.030 0.000 2.822 277 T HA -0.092 4.258 4.350 -0.000 0.000 0.288 277 T C 0.795 175.463 174.700 -0.054 0.000 0.991 277 T CA 0.465 62.543 62.100 -0.036 0.000 1.176 277 T CB 0.064 68.911 68.868 -0.034 0.000 0.951 277 T HN 0.536 nan 8.240 nan 0.000 0.526 278 Q N 1.881 121.648 119.800 -0.056 0.000 2.455 278 Q HA -0.129 4.211 4.340 -0.000 0.000 0.343 278 Q C -2.429 173.487 176.000 -0.140 0.000 1.458 278 Q CA -0.262 55.473 55.803 -0.112 0.000 0.923 278 Q CB -0.314 28.368 28.738 -0.094 0.000 1.149 278 Q HN 0.425 nan 8.270 nan 0.000 0.357 279 P HA 0.027 nan 4.420 nan 0.000 0.279 279 P C -0.493 176.740 177.300 -0.113 0.000 1.318 279 P CA 0.102 63.153 63.100 -0.081 0.000 0.819 279 P CB 1.147 32.807 31.700 -0.066 0.000 0.927 280 R N 3.165 123.611 120.500 -0.090 0.000 2.175 280 R HA 0.257 4.596 4.340 -0.000 0.000 0.202 280 R C 0.697 176.975 176.300 -0.036 0.000 1.018 280 R CA 0.585 56.615 56.100 -0.117 0.000 1.029 280 R CB 0.296 30.537 30.300 -0.099 0.000 0.959 280 R HN 0.563 nan 8.270 nan 0.000 0.480 281 G N 0.078 108.900 108.800 0.036 0.000 2.612 281 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 281 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 281 G C -1.232 173.765 174.900 0.162 0.000 1.336 281 G CA -0.681 44.424 45.100 0.007 0.000 0.953 281 G HN 0.237 nan 8.290 nan 0.000 0.482 282 F N -0.532 119.387 119.950 -0.051 0.000 2.877 282 F HA 0.798 5.325 4.527 -0.000 0.000 0.319 282 F C -1.434 174.270 175.800 -0.160 0.000 1.174 282 F CA -1.263 56.706 58.000 -0.053 0.000 0.903 282 F CB 1.640 40.627 39.000 -0.020 0.000 1.357 282 F HN 0.620 nan 8.300 nan 0.000 0.472 283 N N -0.512 118.089 118.700 -0.164 0.000 3.227 283 N HA 0.616 5.356 4.740 -0.000 0.000 0.241 283 N C -1.996 173.421 175.510 -0.154 0.000 1.480 283 N CA -0.018 52.687 53.050 -0.574 0.000 0.886 283 N CB 2.417 40.577 38.487 -0.546 0.000 1.406 283 N HN 1.062 nan 8.380 nan 0.000 0.514 284 V N -1.072 118.718 119.914 -0.206 0.000 2.960 284 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 284 V C 0.134 176.158 176.094 -0.117 0.000 1.087 284 V CA -0.807 61.448 62.300 -0.076 0.000 0.982 284 V CB 1.770 33.586 31.823 -0.011 0.000 1.039 284 V HN 0.742 nan 8.190 nan 0.000 0.437 285 D N 0.727 121.104 120.400 -0.039 0.000 2.433 285 D HA 0.124 4.764 4.640 -0.000 0.000 0.255 285 D C 0.603 176.838 176.300 -0.108 0.000 1.226 285 D CA -0.201 53.771 54.000 -0.047 0.000 1.015 285 D CB 0.542 41.409 40.800 0.111 0.000 1.091 285 D HN 0.701 nan 8.370 nan 0.000 0.527 286 H N -0.908 118.213 119.070 0.085 0.000 2.546 286 H HA -0.044 4.512 4.556 -0.000 0.000 0.277 286 H C 1.728 177.100 175.328 0.074 0.000 1.004 286 H CA 1.242 57.337 56.048 0.078 0.000 1.231 286 H CB 0.255 30.064 29.762 0.077 0.000 1.382 286 H HN 0.488 nan 8.280 nan 0.000 0.580 287 S N -0.880 114.913 115.700 0.155 0.000 2.548 287 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 287 S C 1.754 176.393 174.600 0.066 0.000 0.976 287 S CA 0.491 58.758 58.200 0.111 0.000 0.908 287 S CB 0.227 63.496 63.200 0.115 0.000 0.781 287 S HN 0.486 nan 8.310 nan 0.000 0.519 288 G N 1.690 110.524 108.800 0.057 0.000 2.179 288 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 288 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 288 G C 0.510 175.397 174.900 -0.021 0.000 1.010 288 G CA 0.703 45.834 45.100 0.052 0.000 0.736 288 G HN 0.618 nan 8.290 nan 0.000 0.513 289 K N -1.346 118.980 120.400 -0.122 0.000 2.370 289 K HA 0.354 4.674 4.320 -0.000 0.000 0.194 289 K C 0.015 176.224 176.600 -0.651 0.000 1.070 289 K CA -0.011 56.037 56.287 -0.398 0.000 0.998 289 K CB 0.435 32.615 32.500 -0.534 0.000 0.911 289 K HN 0.402 nan 8.250 nan 0.000 0.533 290 Y N 0.368 120.658 120.300 -0.018 0.000 2.499 290 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 290 Y C -0.940 174.928 175.900 -0.053 0.000 0.987 290 Y CA -1.433 56.649 58.100 -0.030 0.000 1.044 290 Y CB 1.885 40.327 38.460 -0.030 0.000 1.245 290 Y HN -0.179 nan 8.280 nan 0.000 0.461 291 L N 4.178 125.472 121.223 0.120 0.000 2.381 291 L HA 0.662 5.002 4.340 -0.000 0.000 0.274 291 L C -1.642 175.316 176.870 0.148 0.000 0.988 291 L CA -1.051 53.813 54.840 0.041 0.000 0.824 291 L CB 1.089 43.036 42.059 -0.187 0.000 1.263 291 L HN 0.467 nan 8.230 nan 0.000 0.410 292 I N 5.100 125.734 120.570 0.106 0.000 2.362 292 I HA 0.764 4.934 4.170 -0.000 0.000 0.289 292 I C 0.022 176.227 176.117 0.146 0.000 0.994 292 I CA -0.206 61.139 61.300 0.075 0.000 1.158 292 I CB 1.671 39.649 38.000 -0.036 0.000 1.315 292 I HN 0.733 nan 8.210 nan 0.000 0.451 293 A N 4.687 127.604 122.820 0.162 0.000 2.355 293 A HA 0.959 5.279 4.320 -0.000 0.000 0.317 293 A C -0.503 177.149 177.584 0.113 0.000 1.094 293 A CA -0.618 51.522 52.037 0.171 0.000 0.764 293 A CB 1.290 20.354 19.000 0.108 0.000 1.230 293 A HN 0.774 nan 8.150 nan 0.000 0.448 294 A N 1.034 123.920 122.820 0.110 0.000 2.312 294 A HA 0.762 5.082 4.320 -0.000 0.000 0.328 294 A C 0.395 178.010 177.584 0.051 0.000 1.158 294 A CA -0.070 52.015 52.037 0.080 0.000 0.821 294 A CB 0.974 20.032 19.000 0.096 0.000 1.170 294 A HN 1.760 nan 8.150 nan 0.000 0.490 295 G N 0.198 109.018 108.800 0.033 0.000 2.468 295 G HA2 0.411 4.371 3.960 -0.000 0.000 0.320 295 G HA3 0.411 4.371 3.960 -0.000 0.000 0.320 295 G C 0.343 175.209 174.900 -0.057 0.000 1.137 295 G CA -0.207 44.884 45.100 -0.016 0.000 0.984 295 G HN 0.896 nan 8.290 nan 0.000 0.462 296 Q N 1.624 121.392 119.800 -0.054 0.000 2.234 296 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 296 Q C 1.481 177.402 176.000 -0.131 0.000 0.980 296 Q CA 1.126 56.904 55.803 -0.041 0.000 0.869 296 Q CB 0.164 28.882 28.738 -0.033 0.000 0.912 296 Q HN 0.336 nan 8.270 nan 0.000 0.436 297 K N -0.925 119.360 120.400 -0.191 0.000 2.358 297 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 297 K C 1.406 177.729 176.600 -0.462 0.000 1.030 297 K CA 0.680 56.804 56.287 -0.270 0.000 1.097 297 K CB 1.158 33.615 32.500 -0.071 0.000 0.862 297 K HN 0.203 nan 8.250 nan 0.000 0.534 298 S N -0.669 114.787 115.700 -0.406 0.000 2.506 298 S HA -0.007 4.462 4.470 -0.000 0.000 0.219 298 S C 0.405 174.974 174.600 -0.051 0.000 1.031 298 S CA -0.119 57.967 58.200 -0.189 0.000 0.911 298 S CB -0.263 62.919 63.200 -0.030 0.000 0.812 298 S HN 0.319 nan 8.310 nan 0.000 0.497 299 H N 1.335 120.483 119.070 0.130 0.000 2.820 299 H HA -0.122 4.433 4.556 -0.000 0.000 0.295 299 H C -0.381 174.902 175.328 -0.076 0.000 1.187 299 H CA 1.502 57.577 56.048 0.045 0.000 1.144 299 H CB -2.650 27.131 29.762 0.030 0.000 1.354 299 H HN 0.665 nan 8.280 nan 0.000 0.395 300 H N -0.878 118.223 119.070 0.051 0.000 2.985 300 H HA 0.637 5.193 4.556 -0.000 0.000 0.360 300 H C 0.695 176.028 175.328 0.008 0.000 1.221 300 H CA -0.407 55.661 56.048 0.034 0.000 1.121 300 H CB 2.767 32.536 29.762 0.012 0.000 1.854 300 H HN 0.197 nan 8.280 nan 0.000 0.551 301 I N -0.979 119.659 120.570 0.114 0.000 2.689 301 I HA 0.626 4.795 4.170 -0.000 0.000 0.299 301 I C -0.736 175.390 176.117 0.015 0.000 1.059 301 I CA -0.611 60.707 61.300 0.030 0.000 1.055 301 I CB 2.345 40.300 38.000 -0.075 0.000 1.243 301 I HN 0.189 nan 8.210 nan 0.000 0.425 302 S N 3.452 119.132 115.700 -0.035 0.000 2.513 302 S HA 0.696 5.166 4.470 -0.000 0.000 0.299 302 S C -0.535 173.905 174.600 -0.267 0.000 1.087 302 S CA -0.620 57.466 58.200 -0.191 0.000 1.012 302 S CB 2.256 65.253 63.200 -0.339 0.000 1.044 302 S HN 0.481 nan 8.310 nan 0.000 0.485 303 V N 3.419 123.136 119.914 -0.329 0.000 2.459 303 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 303 V C -1.415 174.482 176.094 -0.327 0.000 1.029 303 V CA -0.530 61.643 62.300 -0.212 0.000 0.874 303 V CB 0.768 32.513 31.823 -0.129 0.000 0.985 303 V HN 0.832 nan 8.190 nan 0.000 0.438 304 Y N 1.430 121.751 120.300 0.034 0.000 2.536 304 Y HA 0.541 5.090 4.550 -0.000 0.000 0.347 304 Y C 0.154 176.122 175.900 0.113 0.000 1.000 304 Y CA -0.947 57.179 58.100 0.044 0.000 1.051 304 Y CB 1.671 40.095 38.460 -0.060 0.000 1.259 304 Y HN 0.613 nan 8.280 nan 0.000 0.468 305 E N 2.333 122.692 120.200 0.264 0.000 2.197 305 E HA 0.448 4.798 4.350 -0.000 0.000 0.281 305 E C -1.186 175.385 176.600 -0.049 0.000 0.995 305 E CA -0.534 55.892 56.400 0.042 0.000 0.808 305 E CB 0.818 30.532 29.700 0.024 0.000 1.093 305 E HN 0.593 nan 8.360 nan 0.000 0.394 306 I N 4.879 125.338 120.570 -0.185 0.000 2.379 306 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 306 I C -0.533 175.477 176.117 -0.178 0.000 1.063 306 I CA -0.497 60.694 61.300 -0.182 0.000 1.351 306 I CB 0.928 38.802 38.000 -0.209 0.000 1.410 306 I HN 0.249 nan 8.210 nan 0.000 0.505 307 V N 6.115 125.950 119.914 -0.132 0.000 2.513 307 V HA 0.740 4.860 4.120 -0.000 0.000 0.299 307 V C 0.808 176.847 176.094 -0.091 0.000 1.035 307 V CA -0.286 61.952 62.300 -0.103 0.000 0.889 307 V CB 0.944 32.730 31.823 -0.062 0.000 0.988 307 V HN 1.070 nan 8.190 nan 0.000 0.440 308 G N 4.123 112.888 108.800 -0.058 0.000 2.633 308 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 308 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 308 G C 0.529 175.446 174.900 0.028 0.000 1.310 308 G CA 0.687 45.777 45.100 -0.018 0.000 0.914 308 G HN 0.763 nan 8.290 nan 0.000 0.569 309 E N -0.452 119.779 120.200 0.052 0.000 2.072 309 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 309 E C 2.660 179.346 176.600 0.142 0.000 0.985 309 E CA 1.399 57.864 56.400 0.108 0.000 0.801 309 E CB -0.108 29.620 29.700 0.047 0.000 0.750 309 E HN 0.603 nan 8.360 nan 0.000 0.452 310 Q N -0.282 119.543 119.800 0.042 0.000 2.226 310 Q HA -0.073 4.266 4.340 -0.000 0.000 0.204 310 Q C 1.072 177.055 176.000 -0.028 0.000 0.975 310 Q CA 0.779 56.584 55.803 0.003 0.000 0.866 310 Q CB 0.077 28.790 28.738 -0.042 0.000 0.915 310 Q HN 0.456 nan 8.270 nan 0.000 0.440 311 G N 0.991 109.718 108.800 -0.121 0.000 2.221 311 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.265 311 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.265 311 G C 0.012 174.840 174.900 -0.120 0.000 1.041 311 G CA -0.020 44.866 45.100 -0.356 0.000 0.807 311 G HN 0.202 nan 8.290 nan 0.000 0.502 312 L N -0.876 120.295 121.223 -0.086 0.000 2.476 312 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 312 L C 1.305 178.147 176.870 -0.045 0.000 1.224 312 L CA -0.371 54.433 54.840 -0.059 0.000 0.821 312 L CB 0.380 42.404 42.059 -0.058 0.000 1.101 312 L HN 0.090 nan 8.230 nan 0.000 0.488 313 L N 1.353 122.539 121.223 -0.063 0.000 2.309 313 L HA 0.393 4.732 4.340 -0.000 0.000 0.282 313 L C -0.225 176.703 176.870 0.096 0.000 1.036 313 L CA -0.488 54.324 54.840 -0.047 0.000 0.806 313 L CB 1.091 42.975 42.059 -0.291 0.000 1.220 313 L HN 0.509 nan 8.230 nan 0.000 0.429 314 H N 3.755 122.882 119.070 0.096 0.000 2.708 314 H HA 0.205 4.761 4.556 -0.000 0.000 0.320 314 H C -0.820 174.600 175.328 0.154 0.000 0.991 314 H CA -0.536 55.575 56.048 0.105 0.000 1.243 314 H CB 1.429 31.212 29.762 0.036 0.000 1.446 314 H HN 0.697 nan 8.280 nan 0.000 0.502 315 E N 3.837 124.011 120.200 -0.042 0.000 2.465 315 E HA -0.024 4.326 4.350 -0.000 0.000 0.260 315 E C 0.275 176.820 176.600 -0.091 0.000 0.980 315 E CA 0.121 56.416 56.400 -0.176 0.000 0.927 315 E CB 0.700 30.256 29.700 -0.240 0.000 0.934 315 E HN 0.615 nan 8.360 nan 0.000 0.459 316 K N 2.304 122.645 120.400 -0.099 0.000 2.380 316 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 316 K C 0.459 176.997 176.600 -0.104 0.000 1.201 316 K CA 0.482 56.760 56.287 -0.015 0.000 0.916 316 K CB 1.426 33.954 32.500 0.047 0.000 1.187 316 K HN 0.561 nan 8.250 nan 0.000 0.498 317 G N 0.783 109.483 108.800 -0.167 0.000 2.677 317 G HA2 0.572 4.532 3.960 -0.000 0.000 0.291 317 G HA3 0.572 4.532 3.960 -0.000 0.000 0.291 317 G C -1.784 172.950 174.900 -0.275 0.000 1.435 317 G CA -0.638 44.319 45.100 -0.237 0.000 0.826 317 G HN 0.008 nan 8.290 nan 0.000 0.491 318 R N -0.145 120.078 120.500 -0.461 0.000 2.575 318 R HA 0.665 5.005 4.340 -0.000 0.000 0.293 318 R C -1.774 174.274 176.300 -0.419 0.000 0.983 318 R CA -0.719 55.213 56.100 -0.280 0.000 0.887 318 R CB 1.420 31.592 30.300 -0.215 0.000 1.184 318 R HN 0.523 nan 8.270 nan 0.000 0.445 319 Y N 1.347 121.586 120.300 -0.101 0.000 2.477 319 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 319 Y C 0.038 175.948 175.900 0.016 0.000 0.981 319 Y CA -1.036 57.004 58.100 -0.100 0.000 1.033 319 Y CB 2.247 40.376 38.460 -0.553 0.000 1.245 319 Y HN 0.695 nan 8.280 nan 0.000 0.455 320 A N 2.415 125.329 122.820 0.157 0.000 2.363 320 A HA 0.704 5.024 4.320 -0.000 0.000 0.270 320 A C 0.192 177.749 177.584 -0.044 0.000 1.121 320 A CA -0.080 51.808 52.037 -0.248 0.000 0.800 320 A CB -0.007 18.895 19.000 -0.165 0.000 1.052 320 A HN 0.838 nan 8.150 nan 0.000 0.493 321 V N 0.674 120.439 119.914 -0.249 0.000 4.665 321 V HA 0.967 5.087 4.120 -0.000 0.000 0.293 321 V C 0.840 176.680 176.094 -0.424 0.000 1.444 321 V CA -0.156 61.822 62.300 -0.537 0.000 0.868 321 V CB 0.279 31.911 31.823 -0.317 0.000 1.311 321 V HN 1.156 nan 8.190 nan 0.000 0.455 322 G N -0.742 107.879 108.800 -0.299 0.000 2.510 322 G HA2 0.507 4.466 3.960 -0.000 0.000 0.280 322 G HA3 0.507 4.466 3.960 -0.000 0.000 0.280 322 G C -0.754 174.180 174.900 0.057 0.000 1.386 322 G CA -0.583 44.540 45.100 0.038 0.000 1.047 322 G HN 0.601 nan 8.290 nan 0.000 0.527 323 Q N -0.294 119.541 119.800 0.058 0.000 2.286 323 Q HA 0.414 4.754 4.340 -0.000 0.000 0.257 323 Q C 0.747 176.888 176.000 0.235 0.000 0.941 323 Q CA 0.545 56.384 55.803 0.059 0.000 0.912 323 Q CB 1.014 29.698 28.738 -0.090 0.000 1.192 323 Q HN 1.265 nan 8.270 nan 0.000 0.410 324 G N 4.108 113.199 108.800 0.486 0.000 2.314 324 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.292 324 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.292 324 G C -2.217 172.794 174.900 0.186 0.000 1.059 324 G CA -0.417 44.847 45.100 0.273 0.000 0.982 324 G HN 0.449 nan 8.290 nan 0.000 0.505 325 P HA 0.341 nan 4.420 nan 0.000 0.268 325 P C 0.327 177.716 177.300 0.148 0.000 1.204 325 P CA 0.186 63.379 63.100 0.154 0.000 0.768 325 P CB 1.038 32.812 31.700 0.123 0.000 0.842 326 M N 0.492 120.214 119.600 0.203 0.000 2.783 326 M HA 0.425 4.905 4.480 -0.000 0.000 0.443 326 M C -1.111 175.386 176.300 0.328 0.000 1.265 326 M CA -0.156 55.271 55.300 0.212 0.000 0.844 326 M CB 0.336 33.056 32.600 0.200 0.000 1.596 326 M HN 0.234 nan 8.290 nan 0.000 0.546 327 W N 0.997 122.368 121.300 0.118 0.000 3.624 327 W HA 0.729 5.389 4.660 -0.000 0.000 0.312 327 W C -2.393 174.197 176.519 0.118 0.000 1.203 327 W CA -0.788 56.632 57.345 0.126 0.000 1.225 327 W CB 1.995 31.530 29.460 0.124 0.000 1.321 327 W HN -0.210 nan 8.180 nan 0.000 0.506 328 V N 5.477 125.456 119.914 0.110 0.000 2.760 328 V HA 0.626 4.745 4.120 -0.000 0.000 0.309 328 V C -0.292 175.870 176.094 0.113 0.000 1.077 328 V CA -0.865 61.520 62.300 0.142 0.000 0.910 328 V CB 1.680 33.520 31.823 0.029 0.000 1.008 328 V HN 0.366 nan 8.190 nan 0.000 0.424 329 V N 2.268 122.319 119.914 0.228 0.000 2.971 329 V HA 0.906 5.026 4.120 -0.000 0.000 0.309 329 V C -1.093 175.146 176.094 0.241 0.000 1.130 329 V CA -0.780 61.646 62.300 0.210 0.000 0.964 329 V CB 2.093 34.097 31.823 0.302 0.000 1.029 329 V HN 0.527 nan 8.190 nan 0.000 0.427 330 V N 3.175 123.198 119.914 0.182 0.000 2.588 330 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 330 V C -0.289 176.043 176.094 0.397 0.000 1.042 330 V CA -0.451 61.980 62.300 0.219 0.000 0.877 330 V CB 1.570 33.429 31.823 0.061 0.000 0.996 330 V HN 1.073 nan 8.190 nan 0.000 0.425 331 N N 2.754 121.709 118.700 0.425 0.000 2.392 331 N HA 0.709 5.449 4.740 -0.000 0.000 0.283 331 N C -0.645 175.084 175.510 0.365 0.000 1.003 331 N CA -0.315 52.972 53.050 0.395 0.000 0.892 331 N CB 2.028 40.730 38.487 0.358 0.000 1.193 331 N HN 0.838 nan 8.380 nan 0.000 0.487 332 A N 2.935 125.844 122.820 0.147 0.000 2.324 332 A HA 0.535 4.855 4.320 -0.000 0.000 0.330 332 A C -1.049 176.636 177.584 0.168 0.000 1.165 332 A CA -0.484 51.600 52.037 0.078 0.000 0.813 332 A CB 0.719 19.590 19.000 -0.216 0.000 1.197 332 A HN 0.910 nan 8.150 nan 0.000 0.484 333 H N 0.399 119.456 119.070 -0.021 0.000 3.046 333 H HA 0.554 5.110 4.556 -0.000 0.000 0.363 333 H C -1.125 174.197 175.328 -0.009 0.000 1.203 333 H CA -0.894 55.143 56.048 -0.019 0.000 1.169 333 H CB 0.337 30.096 29.762 -0.005 0.000 1.851 333 H HN 0.513 nan 8.280 nan 0.000 0.546 334 E N 0.000 120.224 120.200 0.039 0.000 2.725 334 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 334 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 334 E CB 0.000 29.705 29.700 0.008 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440