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 3gsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.912 3.960 -0.080 0.000 0.244 1 G C 0.000 174.799 174.900 -0.168 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 2 S N -0.543 115.018 115.700 -0.232 0.000 2.632 2 S HA 0.762 5.183 4.470 -0.080 0.000 0.267 2 S C -0.414 173.887 174.600 -0.498 0.000 1.276 2 S CA -0.343 57.729 58.200 -0.213 0.000 0.998 2 S CB 1.175 64.308 63.200 -0.112 0.000 0.953 2 S HN 0.740 nan 8.310 nan 0.000 0.547 3 H N -0.332 118.710 119.070 -0.046 0.000 2.985 3 H HA 0.696 5.202 4.556 -0.082 0.000 0.360 3 H C -0.746 174.560 175.328 -0.036 0.000 1.221 3 H CA -0.590 55.412 56.048 -0.077 0.000 1.121 3 H CB 1.995 31.626 29.762 -0.218 0.000 1.854 3 H HN 0.905 nan 8.280 nan 0.000 0.551 4 S N 0.894 116.681 115.700 0.146 0.000 2.564 4 S HA 0.594 5.015 4.470 -0.080 0.000 0.274 4 S C -0.766 173.938 174.600 0.173 0.000 1.124 4 S CA -0.963 57.330 58.200 0.154 0.000 0.869 4 S CB 2.698 66.010 63.200 0.187 0.000 1.105 4 S HN 0.591 nan 8.310 nan 0.000 0.472 5 M N 2.090 121.802 119.600 0.187 0.000 2.253 5 M HA 0.605 5.037 4.480 -0.080 0.000 0.314 5 M C -1.403 175.036 176.300 0.231 0.000 1.019 5 M CA -0.354 55.081 55.300 0.224 0.000 0.932 5 M CB 1.526 34.272 32.600 0.245 0.000 1.606 5 M HN 0.899 nan 8.290 nan 0.000 0.430 6 R N 3.182 123.799 120.500 0.194 0.000 2.621 6 R HA 0.512 4.803 4.340 -0.080 0.000 0.284 6 R C -2.045 174.167 176.300 -0.146 0.000 0.998 6 R CA -0.585 55.565 56.100 0.084 0.000 0.895 6 R CB 2.311 32.674 30.300 0.105 0.000 1.195 6 R HN 0.633 nan 8.270 nan 0.000 0.450 7 Y N 1.615 121.751 120.300 -0.273 0.000 2.429 7 Y HA 0.501 5.003 4.550 -0.080 0.000 0.342 7 Y C -0.606 174.805 175.900 -0.816 0.000 1.004 7 Y CA -0.592 57.218 58.100 -0.483 0.000 1.075 7 Y CB 1.539 39.616 38.460 -0.639 0.000 1.214 7 Y HN 0.384 nan 8.280 nan 0.000 0.455 8 F N 3.200 122.878 119.950 -0.453 0.000 2.529 8 F HA 0.606 5.092 4.527 -0.068 0.000 0.320 8 F C -1.217 174.236 175.800 -0.578 0.000 1.118 8 F CA -1.140 56.680 58.000 -0.300 0.000 0.915 8 F CB 1.250 40.207 39.000 -0.072 0.000 1.161 8 F HN 0.198 nan 8.300 nan 0.000 0.445 9 F N 0.496 120.612 119.950 0.277 0.000 2.547 9 F HA 0.660 5.148 4.527 -0.064 0.000 0.316 9 F C -0.289 175.674 175.800 0.272 0.000 1.121 9 F CA -0.875 57.249 58.000 0.207 0.000 0.911 9 F CB 2.480 41.700 39.000 0.366 0.000 1.179 9 F HN 0.216 nan 8.300 nan 0.000 0.443 10 T N 1.421 116.153 114.554 0.297 0.000 2.879 10 T HA 0.576 4.877 4.350 -0.080 0.000 0.290 10 T C -0.840 174.057 174.700 0.327 0.000 0.993 10 T CA -0.850 61.408 62.100 0.263 0.000 0.975 10 T CB 1.682 70.626 68.868 0.127 0.000 0.981 10 T HN 0.462 nan 8.240 nan 0.000 0.439 11 S N 1.851 117.793 115.700 0.402 0.000 2.500 11 S HA 0.696 5.118 4.470 -0.080 0.000 0.301 11 S C -0.624 174.115 174.600 0.232 0.000 1.092 11 S CA -0.709 57.741 58.200 0.416 0.000 1.030 11 S CB 1.530 65.073 63.200 0.572 0.000 1.031 11 S HN 0.519 nan 8.310 nan 0.000 0.483 12 V N 3.329 123.359 119.914 0.192 0.000 2.443 12 V HA 0.411 4.483 4.120 -0.080 0.000 0.293 12 V C 0.253 176.421 176.094 0.123 0.000 1.021 12 V CA -0.883 61.491 62.300 0.124 0.000 0.848 12 V CB 1.609 33.480 31.823 0.079 0.000 0.998 12 V HN 1.010 nan 8.190 nan 0.000 0.424 13 S N 5.188 120.963 115.700 0.124 0.000 2.572 13 S HA 0.444 4.866 4.470 -0.080 0.000 0.279 13 S C 0.026 174.675 174.600 0.082 0.000 1.341 13 S CA -0.470 57.801 58.200 0.119 0.000 1.043 13 S CB 0.611 63.901 63.200 0.150 0.000 0.887 13 S HN 0.695 nan 8.310 nan 0.000 0.516 14 R N 2.377 122.922 120.500 0.076 0.000 2.443 14 R HA 0.289 4.581 4.340 -0.080 0.000 0.287 14 R C -2.169 174.162 176.300 0.050 0.000 1.425 14 R CA -1.725 54.408 56.100 0.054 0.000 1.300 14 R CB 0.908 31.241 30.300 0.054 0.000 1.129 14 R HN 0.515 nan 8.270 nan 0.000 0.577 15 P HA -0.167 nan 4.420 nan 0.000 0.216 15 P C 1.395 178.717 177.300 0.037 0.000 1.153 15 P CA 1.244 64.374 63.100 0.049 0.000 0.858 15 P CB 0.332 32.060 31.700 0.047 0.000 0.789 16 G N -1.305 107.513 108.800 0.029 0.000 2.418 16 G HA2 -0.178 3.734 3.960 -0.080 0.000 0.217 16 G HA3 -0.178 3.734 3.960 -0.080 0.000 0.217 16 G C 0.747 175.661 174.900 0.023 0.000 1.158 16 G CA 0.292 45.406 45.100 0.023 0.000 0.771 16 G HN 0.287 nan 8.290 nan 0.000 0.545 17 R N -1.687 118.829 120.500 0.026 0.000 2.563 17 R HA 0.490 4.782 4.340 -0.080 0.000 0.262 17 R C -0.033 176.286 176.300 0.031 0.000 1.128 17 R CA 0.216 56.331 56.100 0.025 0.000 0.969 17 R CB 0.741 31.054 30.300 0.021 0.000 1.251 17 R HN 0.872 nan 8.270 nan 0.000 0.442 18 G N 2.259 111.078 108.800 0.031 0.000 2.760 18 G HA2 -0.225 3.687 3.960 -0.080 0.000 0.246 18 G HA3 -0.225 3.687 3.960 -0.080 0.000 0.246 18 G C -0.823 174.105 174.900 0.046 0.000 1.359 18 G CA -0.345 44.776 45.100 0.036 0.000 0.861 18 G HN 0.638 nan 8.290 nan 0.000 0.541 19 E N 0.950 121.182 120.200 0.053 0.000 2.345 19 E HA 0.419 4.721 4.350 -0.080 0.000 0.259 19 E C -1.980 174.674 176.600 0.091 0.000 1.117 19 E CA -1.169 55.271 56.400 0.066 0.000 0.913 19 E CB 0.407 30.145 29.700 0.063 0.000 1.057 19 E HN 0.362 nan 8.360 nan 0.000 0.432 20 P HA 0.021 nan 4.420 nan 0.000 0.269 20 P C -0.692 176.721 177.300 0.188 0.000 1.215 20 P CA -0.151 63.039 63.100 0.151 0.000 0.780 20 P CB 0.459 32.272 31.700 0.188 0.000 0.898 21 R N 2.260 122.867 120.500 0.178 0.000 2.401 21 R HA 0.347 4.639 4.340 -0.080 0.000 0.299 21 R C -1.352 175.131 176.300 0.304 0.000 1.064 21 R CA 0.173 56.389 56.100 0.194 0.000 1.000 21 R CB -0.767 29.606 30.300 0.122 0.000 0.973 21 R HN 0.409 nan 8.270 nan 0.000 0.438 22 F N 5.990 126.046 119.950 0.176 0.000 2.518 22 F HA 0.580 5.068 4.527 -0.065 0.000 0.323 22 F C -1.313 174.643 175.800 0.259 0.000 1.129 22 F CA -1.029 57.114 58.000 0.239 0.000 0.920 22 F CB 1.099 40.252 39.000 0.255 0.000 1.160 22 F HN 0.438 nan 8.300 nan 0.000 0.440 23 I N 5.764 126.068 120.570 -0.442 0.000 2.478 23 I HA 0.656 4.778 4.170 -0.080 0.000 0.287 23 I C -0.876 174.939 176.117 -0.503 0.000 1.042 23 I CA -0.813 60.283 61.300 -0.339 0.000 1.067 23 I CB 1.919 39.848 38.000 -0.119 0.000 1.233 23 I HN 0.780 nan 8.210 nan 0.000 0.431 24 A N 6.407 129.005 122.820 -0.370 0.000 2.355 24 A HA 0.905 5.177 4.320 -0.080 0.000 0.317 24 A C -0.790 176.694 177.584 -0.166 0.000 1.094 24 A CA -0.581 51.284 52.037 -0.288 0.000 0.764 24 A CB 1.610 20.576 19.000 -0.056 0.000 1.230 24 A HN 0.600 nan 8.150 nan 0.000 0.448 25 V N -0.297 119.500 119.914 -0.194 0.000 2.841 25 V HA 0.980 5.052 4.120 -0.080 0.000 0.310 25 V C 0.024 176.057 176.094 -0.101 0.000 1.090 25 V CA -0.102 62.116 62.300 -0.136 0.000 0.930 25 V CB 1.460 33.236 31.823 -0.079 0.000 1.014 25 V HN 1.466 nan 8.190 nan 0.000 0.425 26 G N 2.178 110.767 108.800 -0.351 0.000 2.495 26 G HA2 0.721 4.633 3.960 -0.080 0.000 0.318 26 G HA3 0.721 4.633 3.960 -0.080 0.000 0.318 26 G C -1.991 172.676 174.900 -0.388 0.000 1.257 26 G CA -0.690 44.058 45.100 -0.587 0.000 0.962 26 G HN 0.688 nan 8.290 nan 0.000 0.483 27 Y N 0.219 120.603 120.300 0.140 0.000 2.499 27 Y HA 0.526 5.041 4.550 -0.058 0.000 0.347 27 Y C -0.084 176.093 175.900 0.461 0.000 0.987 27 Y CA -0.802 57.542 58.100 0.407 0.000 1.044 27 Y CB 2.890 41.542 38.460 0.320 0.000 1.245 27 Y HN 0.367 nan 8.280 nan 0.000 0.461 28 V N 4.158 124.408 119.914 0.559 0.000 2.384 28 V HA 0.283 4.355 4.120 -0.080 0.000 0.287 28 V C -0.221 176.092 176.094 0.366 0.000 1.020 28 V CA -0.717 61.769 62.300 0.309 0.000 0.850 28 V CB 0.903 32.776 31.823 0.083 0.000 0.987 28 V HN 0.974 nan 8.190 nan 0.000 0.436 29 D N 3.295 123.872 120.400 0.295 0.000 3.771 29 D HA -0.243 4.349 4.640 -0.080 0.000 0.145 29 D C 0.555 177.031 176.300 0.293 0.000 0.892 29 D CA 1.843 55.995 54.000 0.252 0.000 1.080 29 D CB -0.321 40.643 40.800 0.274 0.000 0.498 29 D HN 0.722 nan 8.370 nan 0.000 0.499 30 D N 0.719 121.307 120.400 0.313 0.000 2.427 30 D HA 0.138 4.729 4.640 -0.080 0.000 0.224 30 D C -0.273 176.457 176.300 0.717 0.000 1.157 30 D CA 0.382 54.616 54.000 0.390 0.000 0.828 30 D CB 0.192 41.065 40.800 0.121 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.498 31 T N 0.996 115.970 114.554 0.700 0.000 2.772 31 T HA 0.150 4.452 4.350 -0.080 0.000 0.288 31 T C 0.044 174.979 174.700 0.392 0.000 0.994 31 T CA -0.529 61.905 62.100 0.556 0.000 0.951 31 T CB 2.422 71.600 68.868 0.517 0.000 0.933 31 T HN -0.028 nan 8.240 nan 0.000 0.447 32 Q N 2.607 122.429 119.800 0.038 0.000 2.332 32 Q HA 0.247 4.539 4.340 -0.080 0.000 0.263 32 Q C -0.113 175.815 176.000 -0.120 0.000 0.979 32 Q CA -0.066 55.468 55.803 -0.448 0.000 0.885 32 Q CB 0.332 28.702 28.738 -0.614 0.000 1.218 32 Q HN 0.829 nan 8.270 nan 0.000 0.405 33 F N 2.642 122.402 119.950 -0.317 0.000 2.778 33 F HA 0.304 4.785 4.527 -0.076 0.000 0.314 33 F C -0.443 175.216 175.800 -0.235 0.000 1.073 33 F CA -0.318 57.455 58.000 -0.379 0.000 1.218 33 F CB 0.312 38.984 39.000 -0.548 0.000 1.037 33 F HN 0.190 nan 8.300 nan 0.000 0.594 34 V N 0.398 119.887 119.914 -0.708 0.000 3.159 34 V HA 0.926 4.998 4.120 -0.080 0.000 0.308 34 V C -1.132 174.803 176.094 -0.266 0.000 1.190 34 V CA -1.153 60.931 62.300 -0.362 0.000 1.037 34 V CB 1.950 33.589 31.823 -0.307 0.000 1.060 34 V HN 0.584 nan 8.190 nan 0.000 0.437 35 R N 1.209 121.657 120.500 -0.087 0.000 2.692 35 R HA 0.846 5.138 4.340 -0.080 0.000 0.269 35 R C -1.937 174.425 176.300 0.103 0.000 1.030 35 R CA -0.586 55.487 56.100 -0.044 0.000 0.882 35 R CB 1.505 31.747 30.300 -0.097 0.000 1.250 35 R HN 1.035 nan 8.270 nan 0.000 0.465 36 F N 1.086 121.007 119.950 -0.049 0.000 2.581 36 F HA 0.538 5.016 4.527 -0.082 0.000 0.311 36 F C -1.667 174.124 175.800 -0.014 0.000 1.113 36 F CA -0.556 57.454 58.000 0.017 0.000 0.935 36 F CB 2.390 41.460 39.000 0.117 0.000 1.232 36 F HN 0.717 nan 8.300 nan 0.000 0.445 37 D N 2.635 122.760 120.400 -0.460 0.000 2.696 37 D HA 0.194 4.786 4.640 -0.080 0.000 0.251 37 D C 0.448 176.521 176.300 -0.380 0.000 1.188 37 D CA -0.094 53.764 54.000 -0.237 0.000 0.876 37 D CB 2.279 42.975 40.800 -0.173 0.000 1.334 37 D HN 0.555 nan 8.370 nan 0.000 0.540 38 S N 2.429 118.142 115.700 0.022 0.000 2.447 38 S HA -0.138 4.284 4.470 -0.080 0.000 0.233 38 S C 1.003 175.604 174.600 0.001 0.000 1.006 38 S CA 0.742 59.013 58.200 0.119 0.000 0.957 38 S CB 0.142 63.566 63.200 0.373 0.000 0.773 38 S HN 0.387 nan 8.310 nan 0.000 0.507 39 D N 2.013 122.397 120.400 -0.027 0.000 2.347 39 D HA 0.384 4.976 4.640 -0.080 0.000 0.213 39 D C 0.868 177.124 176.300 -0.074 0.000 0.985 39 D CA 0.561 54.542 54.000 -0.030 0.000 0.879 39 D CB -0.044 40.748 40.800 -0.013 0.000 0.919 39 D HN 0.593 nan 8.370 nan 0.000 0.526 40 A N 0.180 122.916 122.820 -0.140 0.000 2.332 40 A HA 0.524 4.795 4.320 -0.080 0.000 0.258 40 A C 1.467 178.971 177.584 -0.134 0.000 1.087 40 A CA 0.325 52.272 52.037 -0.151 0.000 0.802 40 A CB 0.708 19.581 19.000 -0.211 0.000 1.042 40 A HN 0.119 nan 8.150 nan 0.000 0.489 41 A N 0.810 123.569 122.820 -0.100 0.000 1.968 41 A HA -0.011 4.260 4.320 -0.080 0.000 0.217 41 A C 2.353 179.895 177.584 -0.070 0.000 1.169 41 A CA 2.083 54.077 52.037 -0.071 0.000 0.638 41 A CB -0.941 18.026 19.000 -0.055 0.000 0.812 41 A HN 1.613 nan 8.150 nan 0.000 0.446 42 S N -1.620 114.024 115.700 -0.094 0.000 2.406 42 S HA -0.142 4.280 4.470 -0.080 0.000 0.228 42 S C 0.859 175.439 174.600 -0.032 0.000 1.020 42 S CA 1.059 59.219 58.200 -0.067 0.000 0.965 42 S CB -0.292 62.860 63.200 -0.081 0.000 0.798 42 S HN 0.521 nan 8.310 nan 0.000 0.488 43 Q N 0.590 120.341 119.800 -0.081 0.000 2.457 43 Q HA -0.136 4.156 4.340 -0.080 0.000 0.283 43 Q C -0.733 175.417 176.000 0.250 0.000 1.234 43 Q CA 0.977 56.805 55.803 0.041 0.000 0.877 43 Q CB -1.343 27.462 28.738 0.113 0.000 1.250 43 Q HN 0.659 nan 8.270 nan 0.000 0.481 44 R N -0.363 120.236 120.500 0.166 0.000 2.807 44 R HA 0.525 4.817 4.340 -0.080 0.000 0.276 44 R C 0.237 176.761 176.300 0.373 0.000 0.979 44 R CA -1.383 54.879 56.100 0.269 0.000 0.928 44 R CB 0.814 31.183 30.300 0.114 0.000 1.191 44 R HN 0.164 nan 8.270 nan 0.000 0.471 45 M N 1.740 121.605 119.600 0.442 0.000 2.252 45 M HA 0.045 4.477 4.480 -0.080 0.000 0.348 45 M C -0.470 176.006 176.300 0.294 0.000 1.334 45 M CA 1.200 56.751 55.300 0.420 0.000 1.071 45 M CB 0.266 33.091 32.600 0.374 0.000 1.763 45 M HN 0.362 nan 8.290 nan 0.000 0.452 46 E N 6.636 126.929 120.200 0.156 0.000 2.212 46 E HA 0.491 4.793 4.350 -0.080 0.000 0.268 46 E C -2.489 174.079 176.600 -0.053 0.000 0.902 46 E CA -2.135 54.214 56.400 -0.085 0.000 0.779 46 E CB 1.175 30.807 29.700 -0.114 0.000 1.172 46 E HN 0.476 nan 8.360 nan 0.000 0.409 47 P HA 0.086 nan 4.420 nan 0.000 0.271 47 P C -0.165 177.062 177.300 -0.122 0.000 1.216 47 P CA -0.208 62.849 63.100 -0.071 0.000 0.776 47 P CB 0.966 32.550 31.700 -0.194 0.000 0.881 48 R N 0.592 121.009 120.500 -0.138 0.000 2.541 48 R HA 0.463 4.755 4.340 -0.080 0.000 0.332 48 R C -0.045 176.127 176.300 -0.214 0.000 0.951 48 R CA -0.230 55.767 56.100 -0.172 0.000 1.136 48 R CB 0.761 30.950 30.300 -0.185 0.000 1.449 48 R HN 0.572 nan 8.270 nan 0.000 0.531 49 A N 1.258 123.883 122.820 -0.326 0.000 2.422 49 A HA 0.586 4.857 4.320 -0.080 0.000 0.302 49 A C -2.117 175.178 177.584 -0.482 0.000 1.041 49 A CA -1.217 50.524 52.037 -0.493 0.000 0.708 49 A CB 1.888 20.323 19.000 -0.942 0.000 1.257 49 A HN -0.185 nan 8.150 nan 0.000 0.414 50 P HA -0.148 nan 4.420 nan 0.000 0.218 50 P C 1.381 178.653 177.300 -0.047 0.000 1.148 50 P CA 1.442 64.475 63.100 -0.113 0.000 0.822 50 P CB -0.173 31.520 31.700 -0.011 0.000 0.784 51 W N -0.352 120.975 121.300 0.045 0.000 2.525 51 W HA -0.011 4.611 4.660 -0.063 0.000 0.259 51 W C 1.369 177.923 176.519 0.058 0.000 1.253 51 W CA -0.164 57.205 57.345 0.040 0.000 1.262 51 W CB -1.448 28.019 29.460 0.011 0.000 1.122 51 W HN -0.131 nan 8.180 nan 0.000 0.607 52 I N 1.877 122.360 120.570 -0.145 0.000 3.059 52 I HA -0.085 4.037 4.170 -0.080 0.000 0.270 52 I C 2.051 178.326 176.117 0.263 0.000 1.238 52 I CA 1.089 62.401 61.300 0.020 0.000 1.478 52 I CB -0.346 37.587 38.000 -0.112 0.000 1.097 52 I HN -0.117 nan 8.210 nan 0.000 0.455 53 E N -0.181 120.138 120.200 0.199 0.000 2.409 53 E HA -0.221 4.081 4.350 -0.080 0.000 0.198 53 E C 1.841 178.584 176.600 0.238 0.000 1.024 53 E CA 0.490 57.030 56.400 0.234 0.000 0.861 53 E CB -0.080 29.666 29.700 0.077 0.000 0.788 53 E HN 0.623 nan 8.360 nan 0.000 0.521 54 Q N 0.665 120.587 119.800 0.202 0.000 2.226 54 Q HA -0.092 4.200 4.340 -0.080 0.000 0.204 54 Q C 0.281 176.380 176.000 0.166 0.000 0.975 54 Q CA 0.644 56.547 55.803 0.167 0.000 0.866 54 Q CB 0.147 28.979 28.738 0.157 0.000 0.915 54 Q HN 0.224 nan 8.270 nan 0.000 0.440 55 E N 0.588 120.885 120.200 0.161 0.000 2.373 55 E HA 0.180 4.482 4.350 -0.080 0.000 0.267 55 E C 0.152 176.924 176.600 0.286 0.000 1.032 55 E CA 0.096 56.529 56.400 0.056 0.000 0.889 55 E CB 0.809 30.196 29.700 -0.521 0.000 0.984 55 E HN 0.196 nan 8.360 nan 0.000 0.425 56 G N 2.028 110.973 108.800 0.243 0.000 2.543 56 G HA2 0.215 4.127 3.960 -0.080 0.000 0.290 56 G HA3 0.215 4.127 3.960 -0.080 0.000 0.290 56 G C -1.678 173.473 174.900 0.417 0.000 1.310 56 G CA -1.025 44.257 45.100 0.302 0.000 1.025 56 G HN 0.262 nan 8.290 nan 0.000 0.502 57 P HA -0.088 nan 4.420 nan 0.000 0.216 57 P C 1.341 178.809 177.300 0.279 0.000 1.150 57 P CA 1.358 64.658 63.100 0.333 0.000 0.843 57 P CB 0.198 32.020 31.700 0.205 0.000 0.787 58 E N -1.563 118.765 120.200 0.214 0.000 2.077 58 E HA -0.225 4.076 4.350 -0.080 0.000 0.193 58 E C 1.982 178.661 176.600 0.132 0.000 0.989 58 E CA 1.051 57.544 56.400 0.155 0.000 0.800 58 E CB -1.454 28.330 29.700 0.140 0.000 0.746 58 E HN 0.349 nan 8.360 nan 0.000 0.452 59 Y N -0.099 120.205 120.300 0.006 0.000 2.097 59 Y HA -0.266 4.232 4.550 -0.087 0.000 0.282 59 Y C 1.702 177.466 175.900 -0.226 0.000 1.152 59 Y CA 1.760 59.757 58.100 -0.172 0.000 1.136 59 Y CB -0.446 37.827 38.460 -0.312 0.000 0.975 59 Y HN 0.058 nan 8.280 nan 0.000 0.498 60 W N 0.804 122.206 121.300 0.170 0.000 2.363 60 W HA -0.159 4.447 4.660 -0.090 0.000 0.296 60 W C 2.195 178.705 176.519 -0.016 0.000 1.212 60 W CA 1.063 58.445 57.345 0.061 0.000 1.260 60 W CB -0.461 29.087 29.460 0.145 0.000 1.131 60 W HN 0.070 nan 8.180 nan 0.000 0.530 61 D N -0.380 120.136 120.400 0.193 0.000 2.104 61 D HA -0.145 4.447 4.640 -0.080 0.000 0.194 61 D C 2.396 178.694 176.300 -0.004 0.000 0.994 61 D CA 1.916 55.973 54.000 0.094 0.000 0.830 61 D CB -1.165 39.687 40.800 0.087 0.000 0.959 61 D HN 0.228 nan 8.370 nan 0.000 0.452 62 G N 0.903 109.659 108.800 -0.073 0.000 2.402 62 G HA2 -0.222 3.690 3.960 -0.080 0.000 0.216 62 G HA3 -0.222 3.690 3.960 -0.080 0.000 0.216 62 G C 1.522 176.287 174.900 -0.225 0.000 1.162 62 G CA 0.457 45.470 45.100 -0.144 0.000 0.777 62 G HN 0.139 nan 8.290 nan 0.000 0.539 63 E N 0.557 120.548 120.200 -0.348 0.000 2.106 63 E HA -0.071 4.231 4.350 -0.080 0.000 0.192 63 E C 2.748 179.238 176.600 -0.182 0.000 0.984 63 E CA 1.191 57.378 56.400 -0.354 0.000 0.806 63 E CB -0.778 28.594 29.700 -0.547 0.000 0.750 63 E HN 0.322 nan 8.360 nan 0.000 0.458 64 T N 1.349 115.863 114.554 -0.066 0.000 2.708 64 T HA -0.169 4.133 4.350 -0.080 0.000 0.266 64 T C 1.949 176.586 174.700 -0.103 0.000 1.037 64 T CA 1.555 63.645 62.100 -0.015 0.000 1.146 64 T CB -0.117 68.812 68.868 0.102 0.000 0.865 64 T HN 0.186 nan 8.240 nan 0.000 0.435 65 R N 1.221 121.668 120.500 -0.089 0.000 2.083 65 R HA -0.100 4.192 4.340 -0.080 0.000 0.237 65 R C 2.275 178.491 176.300 -0.139 0.000 1.137 65 R CA 1.557 57.599 56.100 -0.098 0.000 0.951 65 R CB -0.105 30.151 30.300 -0.073 0.000 0.851 65 R HN 0.303 nan 8.270 nan 0.000 0.434 66 K N -0.038 120.266 120.400 -0.161 0.000 2.026 66 K HA -0.102 4.169 4.320 -0.080 0.000 0.208 66 K C 2.048 178.519 176.600 -0.214 0.000 1.048 66 K CA 1.423 57.614 56.287 -0.159 0.000 0.929 66 K CB -0.282 32.101 32.500 -0.196 0.000 0.713 66 K HN 0.079 nan 8.250 nan 0.000 0.439 67 V N 1.901 121.614 119.914 -0.335 0.000 2.515 67 V HA -0.242 3.830 4.120 -0.080 0.000 0.250 67 V C 1.824 177.631 176.094 -0.478 0.000 1.058 67 V CA 1.743 63.799 62.300 -0.407 0.000 1.064 67 V CB -0.199 31.410 31.823 -0.356 0.000 0.675 67 V HN 0.271 nan 8.190 nan 0.000 0.461 68 K N -0.124 120.000 120.400 -0.460 0.000 2.097 68 K HA -0.049 4.223 4.320 -0.080 0.000 0.205 68 K C 2.245 178.650 176.600 -0.325 0.000 1.050 68 K CA 1.305 57.339 56.287 -0.420 0.000 0.938 68 K CB -0.375 31.976 32.500 -0.248 0.000 0.718 68 K HN 0.538 nan 8.250 nan 0.000 0.442 69 A N 1.072 123.761 122.820 -0.218 0.000 1.933 69 A HA -0.198 4.074 4.320 -0.080 0.000 0.218 69 A C 1.681 179.141 177.584 -0.208 0.000 1.175 69 A CA 1.553 53.488 52.037 -0.170 0.000 0.628 69 A CB -0.691 18.241 19.000 -0.114 0.000 0.814 69 A HN 0.258 nan 8.150 nan 0.000 0.444 70 H N 0.519 119.344 119.070 -0.409 0.000 2.321 70 H HA -0.115 4.395 4.556 -0.077 0.000 0.300 70 H C 2.761 177.663 175.328 -0.710 0.000 1.087 70 H CA 2.022 57.764 56.048 -0.509 0.000 1.319 70 H CB -0.331 29.126 29.762 -0.508 0.000 1.379 70 H HN 0.659 nan 8.280 nan 0.000 0.501 71 S N 0.141 115.294 115.700 -0.910 0.000 2.382 71 S HA -0.191 4.231 4.470 -0.080 0.000 0.228 71 S C 1.939 176.257 174.600 -0.471 0.000 1.027 71 S CA 1.048 58.503 58.200 -1.242 0.000 0.991 71 S CB -0.055 62.272 63.200 -1.454 0.000 0.823 71 S HN 0.330 nan 8.310 nan 0.000 0.469 72 Q N 0.980 120.585 119.800 -0.324 0.000 2.119 72 Q HA -0.013 4.279 4.340 -0.080 0.000 0.201 72 Q C 2.417 178.355 176.000 -0.102 0.000 0.972 72 Q CA 1.760 57.464 55.803 -0.166 0.000 0.847 72 Q CB -1.354 27.300 28.738 -0.140 0.000 0.903 72 Q HN 0.660 nan 8.270 nan 0.000 0.433 73 T N 0.472 114.951 114.554 -0.124 0.000 2.684 73 T HA -0.158 4.144 4.350 -0.080 0.000 0.267 73 T C 1.642 176.405 174.700 0.104 0.000 1.036 73 T CA 1.322 63.395 62.100 -0.046 0.000 1.148 73 T CB -0.328 68.474 68.868 -0.109 0.000 0.863 73 T HN 0.476 nan 8.240 nan 0.000 0.436 74 H N 0.245 119.300 119.070 -0.025 0.000 2.387 74 H HA -0.026 4.481 4.556 -0.081 0.000 0.299 74 H C 2.773 178.141 175.328 0.066 0.000 1.090 74 H CA 1.131 57.239 56.048 0.100 0.000 1.332 74 H CB 0.071 29.949 29.762 0.193 0.000 1.386 74 H HN 0.179 nan 8.280 nan 0.000 0.516 75 R N 1.075 121.654 120.500 0.132 0.000 2.073 75 R HA -0.127 4.165 4.340 -0.080 0.000 0.234 75 R C 2.214 178.533 176.300 0.031 0.000 1.134 75 R CA 1.578 57.721 56.100 0.072 0.000 0.952 75 R CB -0.310 30.006 30.300 0.026 0.000 0.850 75 R HN 0.083 nan 8.270 nan 0.000 0.433 76 V N 1.868 121.785 119.914 0.005 0.000 2.295 76 V HA -0.249 3.822 4.120 -0.080 0.000 0.246 76 V C 1.851 177.910 176.094 -0.058 0.000 1.049 76 V CA 2.169 64.451 62.300 -0.031 0.000 1.024 76 V CB -0.624 31.175 31.823 -0.040 0.000 0.648 76 V HN 0.374 nan 8.190 nan 0.000 0.447 77 D N 0.231 120.614 120.400 -0.029 0.000 2.116 77 D HA -0.191 4.401 4.640 -0.080 0.000 0.193 77 D C 2.117 178.338 176.300 -0.132 0.000 0.998 77 D CA 1.405 55.362 54.000 -0.071 0.000 0.836 77 D CB -0.430 40.395 40.800 0.043 0.000 0.951 77 D HN 0.339 nan 8.370 nan 0.000 0.449 78 L N 0.319 121.519 121.223 -0.038 0.000 2.079 78 L HA -0.134 4.158 4.340 -0.080 0.000 0.210 78 L C 2.514 179.337 176.870 -0.079 0.000 1.081 78 L CA 1.542 56.372 54.840 -0.016 0.000 0.752 78 L CB -0.555 41.557 42.059 0.090 0.000 0.896 78 L HN 0.117 nan 8.230 nan 0.000 0.433 79 G N -1.449 107.300 108.800 -0.085 0.000 2.394 79 G HA2 -0.186 3.726 3.960 -0.080 0.000 0.215 79 G HA3 -0.186 3.726 3.960 -0.080 0.000 0.215 79 G C 1.564 176.342 174.900 -0.204 0.000 1.165 79 G CA 1.033 46.070 45.100 -0.105 0.000 0.784 79 G HN 0.275 nan 8.290 nan 0.000 0.535 80 T N 1.539 115.918 114.554 -0.293 0.000 2.746 80 T HA -0.043 4.258 4.350 -0.080 0.000 0.267 80 T C 2.423 176.673 174.700 -0.751 0.000 1.039 80 T CA 0.914 62.699 62.100 -0.525 0.000 1.142 80 T CB -0.197 68.339 68.868 -0.554 0.000 0.866 80 T HN 0.134 nan 8.240 nan 0.000 0.444 81 L N 0.313 121.173 121.223 -0.606 0.000 2.093 81 L HA 0.018 4.310 4.340 -0.080 0.000 0.208 81 L C 2.848 179.567 176.870 -0.252 0.000 1.085 81 L CA 1.065 55.564 54.840 -0.568 0.000 0.755 81 L CB -0.452 40.985 42.059 -1.036 0.000 0.904 81 L HN 0.118 nan 8.230 nan 0.000 0.435 82 R N 0.241 120.615 120.500 -0.210 0.000 2.105 82 R HA -0.157 4.134 4.340 -0.080 0.000 0.239 82 R C 2.229 178.506 176.300 -0.039 0.000 1.135 82 R CA 1.500 57.550 56.100 -0.083 0.000 0.967 82 R CB -0.430 29.820 30.300 -0.083 0.000 0.861 82 R HN 0.424 nan 8.270 nan 0.000 0.442 83 G N -0.374 108.355 108.800 -0.118 0.000 2.404 83 G HA2 -0.256 3.656 3.960 -0.080 0.000 0.215 83 G HA3 -0.256 3.656 3.960 -0.080 0.000 0.215 83 G C 0.961 175.864 174.900 0.004 0.000 1.174 83 G CA 0.490 45.542 45.100 -0.080 0.000 0.780 83 G HN 0.275 nan 8.290 nan 0.000 0.537 84 Y N -0.096 120.108 120.300 -0.160 0.000 2.207 84 Y HA -0.052 4.450 4.550 -0.080 0.000 0.287 84 Y C 2.034 177.719 175.900 -0.360 0.000 1.156 84 Y CA 0.199 58.118 58.100 -0.302 0.000 1.182 84 Y CB -0.700 37.480 38.460 -0.468 0.000 0.979 84 Y HN 0.318 nan 8.280 nan 0.000 0.521 85 Y N -0.136 120.242 120.300 0.130 0.000 2.485 85 Y HA 0.166 4.668 4.550 -0.080 0.000 0.260 85 Y C 0.376 176.319 175.900 0.071 0.000 1.173 85 Y CA -0.673 57.492 58.100 0.109 0.000 1.252 85 Y CB -0.480 38.072 38.460 0.154 0.000 1.123 85 Y HN 0.044 nan 8.280 nan 0.000 0.524 86 N N 1.618 120.404 118.700 0.143 0.000 2.725 86 N HA -0.232 4.460 4.740 -0.080 0.000 0.251 86 N C -0.672 174.900 175.510 0.102 0.000 1.031 86 N CA 0.814 53.922 53.050 0.096 0.000 0.720 86 N CB -1.200 37.334 38.487 0.079 0.000 0.930 86 N HN 0.552 nan 8.380 nan 0.000 0.543 87 Q N -0.300 119.558 119.800 0.097 0.000 2.215 87 Q HA 0.530 4.822 4.340 -0.080 0.000 0.256 87 Q C 0.615 176.660 176.000 0.075 0.000 0.972 87 Q CA -0.704 55.153 55.803 0.091 0.000 0.889 87 Q CB 1.281 30.052 28.738 0.056 0.000 1.281 87 Q HN 0.401 nan 8.270 nan 0.000 0.456 88 S N -0.018 115.740 115.700 0.097 0.000 2.634 88 S HA 0.107 4.529 4.470 -0.080 0.000 0.261 88 S C 0.495 175.154 174.600 0.099 0.000 1.271 88 S CA -0.451 57.798 58.200 0.082 0.000 0.985 88 S CB 0.850 64.094 63.200 0.074 0.000 0.968 88 S HN 0.697 nan 8.310 nan 0.000 0.568 89 E N 0.086 120.331 120.200 0.074 0.000 2.482 89 E HA 0.097 4.399 4.350 -0.080 0.000 0.196 89 E C 1.922 178.572 176.600 0.083 0.000 1.047 89 E CA 0.536 56.982 56.400 0.077 0.000 0.869 89 E CB -0.260 29.471 29.700 0.050 0.000 0.836 89 E HN 0.741 nan 8.360 nan 0.000 0.520 90 A N 0.961 123.828 122.820 0.078 0.000 1.930 90 A HA 0.092 4.364 4.320 -0.080 0.000 0.215 90 A C 1.484 179.092 177.584 0.040 0.000 1.176 90 A CA 0.986 53.055 52.037 0.052 0.000 0.632 90 A CB -0.287 18.737 19.000 0.040 0.000 0.819 90 A HN 0.249 nan 8.150 nan 0.000 0.445 91 G N -0.792 108.042 108.800 0.056 0.000 2.476 91 G HA2 0.425 4.337 3.960 -0.080 0.000 0.286 91 G HA3 0.425 4.337 3.960 -0.080 0.000 0.286 91 G C -0.136 174.688 174.900 -0.126 0.000 1.177 91 G CA 0.278 45.339 45.100 -0.065 0.000 0.870 91 G HN 0.240 nan 8.290 nan 0.000 0.528 92 S N 0.008 115.570 115.700 -0.231 0.000 2.545 92 S HA 0.447 4.868 4.470 -0.080 0.000 0.275 92 S C -0.334 173.991 174.600 -0.459 0.000 1.299 92 S CA -0.635 57.452 58.200 -0.188 0.000 1.048 92 S CB 0.093 63.224 63.200 -0.114 0.000 0.938 92 S HN 0.564 nan 8.310 nan 0.000 0.496 93 H N 1.655 120.722 119.070 -0.005 0.000 2.894 93 H HA 0.495 5.003 4.556 -0.081 0.000 0.368 93 H C -0.703 174.611 175.328 -0.023 0.000 1.181 93 H CA -0.633 55.381 56.048 -0.057 0.000 1.146 93 H CB 1.937 31.704 29.762 0.009 0.000 1.839 93 H HN 0.515 nan 8.280 nan 0.000 0.557 94 T N 1.796 116.367 114.554 0.030 0.000 2.886 94 T HA 0.407 4.709 4.350 -0.080 0.000 0.292 94 T C -0.203 174.517 174.700 0.034 0.000 1.012 94 T CA -0.802 61.312 62.100 0.022 0.000 0.982 94 T CB 1.643 70.487 68.868 -0.041 0.000 1.018 94 T HN 0.460 nan 8.240 nan 0.000 0.451 95 V N 1.201 121.125 119.914 0.017 0.000 2.680 95 V HA 0.786 4.858 4.120 -0.080 0.000 0.309 95 V C -0.989 175.000 176.094 -0.175 0.000 1.052 95 V CA -0.952 61.240 62.300 -0.180 0.000 0.908 95 V CB 1.749 33.381 31.823 -0.317 0.000 1.001 95 V HN 0.873 nan 8.190 nan 0.000 0.431 96 Q N 2.544 122.181 119.800 -0.271 0.000 2.372 96 Q HA 0.676 4.968 4.340 -0.080 0.000 0.273 96 Q C -1.001 175.008 176.000 0.014 0.000 1.078 96 Q CA -0.691 55.105 55.803 -0.011 0.000 0.806 96 Q CB 3.350 32.119 28.738 0.051 0.000 1.332 96 Q HN 0.842 nan 8.270 nan 0.000 0.435 97 R N 2.451 123.173 120.500 0.371 0.000 2.621 97 R HA 0.618 4.910 4.340 -0.080 0.000 0.284 97 R C -1.699 174.882 176.300 0.468 0.000 0.998 97 R CA -0.577 55.839 56.100 0.526 0.000 0.895 97 R CB 1.681 32.457 30.300 0.792 0.000 1.195 97 R HN 0.610 nan 8.270 nan 0.000 0.450 98 M N 5.119 124.894 119.600 0.291 0.000 2.386 98 M HA 0.356 4.788 4.480 -0.080 0.000 0.293 98 M C -2.087 174.346 176.300 0.222 0.000 1.120 98 M CA -0.641 54.710 55.300 0.085 0.000 0.909 98 M CB 1.914 34.465 32.600 -0.082 0.000 1.661 98 M HN 0.735 nan 8.290 nan 0.000 0.452 99 Y N 1.547 121.980 120.300 0.221 0.000 2.625 99 Y HA 0.937 5.444 4.550 -0.071 0.000 0.338 99 Y C -0.573 175.499 175.900 0.288 0.000 1.123 99 Y CA -0.449 57.834 58.100 0.306 0.000 1.046 99 Y CB 1.166 39.836 38.460 0.350 0.000 1.299 99 Y HN 0.945 nan 8.280 nan 0.000 0.464 100 G N -0.604 108.377 108.800 0.301 0.000 2.327 100 G HA2 0.469 4.381 3.960 -0.080 0.000 0.291 100 G HA3 0.469 4.381 3.960 -0.080 0.000 0.291 100 G C -1.694 172.897 174.900 -0.514 0.000 1.290 100 G CA -0.444 44.711 45.100 0.092 0.000 0.857 100 G HN 1.619 nan 8.290 nan 0.000 0.520 101 c N -0.765 117.708 118.600 -0.211 0.000 2.802 101 c HA 0.898 5.420 4.570 -0.080 0.000 0.307 101 c C -1.198 172.898 174.090 0.010 0.000 1.222 101 c CA -1.247 54.989 56.329 -0.156 0.000 1.580 101 c CB 1.650 44.193 42.510 0.055 0.000 2.119 101 c HN 0.707 nan 8.230 nan 0.000 0.479 102 D N 1.084 121.484 120.400 0.001 0.000 2.248 102 D HA 0.673 5.265 4.640 -0.080 0.000 0.246 102 D C -0.190 176.062 176.300 -0.080 0.000 1.027 102 D CA -0.085 53.930 54.000 0.025 0.000 0.853 102 D CB 2.110 42.942 40.800 0.053 0.000 1.243 102 D HN 0.915 nan 8.370 nan 0.000 0.462 103 V N -1.446 118.459 119.914 -0.015 0.000 2.914 103 V HA 0.957 5.028 4.120 -0.080 0.000 0.314 103 V C 0.511 176.630 176.094 0.041 0.000 1.084 103 V CA -0.771 61.535 62.300 0.009 0.000 0.963 103 V CB 1.559 33.417 31.823 0.060 0.000 1.025 103 V HN 0.501 nan 8.190 nan 0.000 0.432 104 G N 1.348 110.188 108.800 0.067 0.000 2.508 104 G HA2 0.397 4.309 3.960 -0.080 0.000 0.278 104 G HA3 0.397 4.309 3.960 -0.080 0.000 0.278 104 G C 0.815 175.826 174.900 0.185 0.000 1.389 104 G CA 0.123 45.269 45.100 0.076 0.000 1.050 104 G HN 1.012 nan 8.290 nan 0.000 0.522 105 S N 0.397 116.183 115.700 0.143 0.000 2.419 105 S HA -0.139 4.283 4.470 -0.080 0.000 0.235 105 S C 1.698 176.436 174.600 0.231 0.000 1.019 105 S CA 1.696 60.012 58.200 0.194 0.000 0.982 105 S CB -0.216 63.035 63.200 0.085 0.000 0.789 105 S HN 0.768 nan 8.310 nan 0.000 0.490 106 D N -1.195 119.306 120.400 0.168 0.000 2.328 106 D HA -0.056 4.535 4.640 -0.080 0.000 0.226 106 D C -0.220 176.212 176.300 0.220 0.000 1.066 106 D CA -0.206 53.846 54.000 0.087 0.000 0.861 106 D CB -0.573 40.255 40.800 0.047 0.000 0.912 106 D HN 0.368 nan 8.370 nan 0.000 0.521 107 W N 0.723 122.051 121.300 0.047 0.000 3.834 107 W HA -0.251 4.365 4.660 -0.074 0.000 0.320 107 W C -0.233 176.311 176.519 0.041 0.000 1.201 107 W CA -0.518 56.855 57.345 0.047 0.000 0.701 107 W CB -2.680 26.789 29.460 0.015 0.000 2.264 107 W HN 0.101 nan 8.180 nan 0.000 1.413 108 R N 0.076 120.718 120.500 0.237 0.000 2.486 108 R HA 0.449 4.741 4.340 -0.080 0.000 0.286 108 R C 0.381 176.786 176.300 0.174 0.000 0.999 108 R CA -1.237 54.973 56.100 0.183 0.000 0.993 108 R CB 0.526 30.910 30.300 0.141 0.000 1.084 108 R HN -0.148 nan 8.270 nan 0.000 0.487 109 F N 2.549 122.529 119.950 0.051 0.000 2.579 109 F HA -0.176 4.303 4.527 -0.081 0.000 0.397 109 F C 0.363 176.189 175.800 0.043 0.000 1.027 109 F CA 0.907 58.928 58.000 0.034 0.000 1.217 109 F CB 0.380 39.387 39.000 0.013 0.000 0.986 109 F HN 0.441 nan 8.300 nan 0.000 0.551 110 L N 4.721 125.467 121.223 -0.795 0.000 2.586 110 L HA 0.343 4.634 4.340 -0.080 0.000 0.204 110 L C 0.445 176.797 176.870 -0.862 0.000 1.053 110 L CA -0.023 54.465 54.840 -0.586 0.000 0.856 110 L CB 0.278 42.179 42.059 -0.262 0.000 1.192 110 L HN 0.504 nan 8.230 nan 0.000 0.484 111 R N -1.069 118.816 120.500 -1.025 0.000 2.643 111 R HA 0.513 4.805 4.340 -0.080 0.000 0.269 111 R C -1.056 175.083 176.300 -0.268 0.000 1.037 111 R CA -0.423 55.394 56.100 -0.472 0.000 0.894 111 R CB 2.170 32.442 30.300 -0.047 0.000 1.238 111 R HN 0.099 nan 8.270 nan 0.000 0.459 112 G N 1.282 110.164 108.800 0.136 0.000 2.533 112 G HA2 0.733 4.645 3.960 -0.080 0.000 0.304 112 G HA3 0.733 4.645 3.960 -0.080 0.000 0.304 112 G C -1.667 173.315 174.900 0.137 0.000 1.263 112 G CA -0.512 44.639 45.100 0.085 0.000 0.964 112 G HN 0.497 nan 8.290 nan 0.000 0.479 113 Y N -1.138 119.318 120.300 0.260 0.000 2.581 113 Y HA 0.748 5.248 4.550 -0.084 0.000 0.337 113 Y C -1.004 175.124 175.900 0.380 0.000 1.108 113 Y CA -1.489 56.764 58.100 0.254 0.000 1.033 113 Y CB 1.971 40.543 38.460 0.188 0.000 1.318 113 Y HN 0.705 nan 8.280 nan 0.000 0.459 114 H N 2.652 121.980 119.070 0.430 0.000 3.287 114 H HA 0.307 4.816 4.556 -0.078 0.000 0.330 114 H C -1.940 173.682 175.328 0.491 0.000 1.064 114 H CA -0.455 55.869 56.048 0.461 0.000 1.544 114 H CB 1.681 31.650 29.762 0.345 0.000 1.918 114 H HN 1.005 nan 8.280 nan 0.000 0.477 115 Q N 3.952 123.951 119.800 0.332 0.000 2.451 115 Q HA 0.430 4.722 4.340 -0.080 0.000 0.281 115 Q C -1.774 174.485 176.000 0.431 0.000 1.099 115 Q CA -1.251 54.802 55.803 0.418 0.000 0.806 115 Q CB 3.193 32.131 28.738 0.333 0.000 1.419 115 Q HN 0.423 nan 8.270 nan 0.000 0.427 116 Y N -0.132 120.365 120.300 0.329 0.000 2.457 116 Y HA 0.696 5.198 4.550 -0.081 0.000 0.343 116 Y C -1.670 174.418 175.900 0.314 0.000 0.994 116 Y CA -0.474 57.819 58.100 0.321 0.000 1.031 116 Y CB 2.466 41.179 38.460 0.422 0.000 1.246 116 Y HN 0.960 nan 8.280 nan 0.000 0.449 117 A N 4.193 126.951 122.820 -0.103 0.000 2.435 117 A HA 0.669 4.941 4.320 -0.080 0.000 0.304 117 A C -2.564 174.947 177.584 -0.121 0.000 1.064 117 A CA -0.602 51.439 52.037 0.006 0.000 0.727 117 A CB 1.167 20.186 19.000 0.032 0.000 1.284 117 A HN 0.648 nan 8.150 nan 0.000 0.415 118 Y N 1.351 121.582 120.300 -0.115 0.000 2.350 118 Y HA 0.433 4.934 4.550 -0.081 0.000 0.338 118 Y C -0.183 175.658 175.900 -0.097 0.000 0.961 118 Y CA -0.988 57.014 58.100 -0.164 0.000 1.100 118 Y CB 1.122 39.475 38.460 -0.178 0.000 1.179 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.552 124.666 120.400 -0.476 0.000 2.701 119 D HA -0.192 4.400 4.640 -0.080 0.000 0.235 119 D C 1.184 177.370 176.300 -0.190 0.000 1.155 119 D CA 1.924 55.688 54.000 -0.393 0.000 0.649 119 D CB -1.137 39.328 40.800 -0.558 0.000 1.050 119 D HN 1.258 nan 8.370 nan 0.000 0.425 120 G N -0.735 108.000 108.800 -0.109 0.000 2.162 120 G HA2 -0.365 3.547 3.960 -0.080 0.000 0.260 120 G HA3 -0.365 3.547 3.960 -0.080 0.000 0.260 120 G C 0.237 175.129 174.900 -0.012 0.000 0.976 120 G CA 0.815 45.886 45.100 -0.048 0.000 0.655 120 G HN 0.503 nan 8.290 nan 0.000 0.533 121 K N 0.682 121.083 120.400 0.002 0.000 2.207 121 K HA 0.434 4.706 4.320 -0.080 0.000 0.255 121 K C -0.758 175.916 176.600 0.125 0.000 0.941 121 K CA -1.131 55.187 56.287 0.051 0.000 0.825 121 K CB 1.255 33.779 32.500 0.041 0.000 1.119 121 K HN 0.021 nan 8.250 nan 0.000 0.430 122 D N 1.645 122.124 120.400 0.131 0.000 2.586 122 D HA -0.133 4.459 4.640 -0.080 0.000 0.234 122 D C 0.002 176.459 176.300 0.262 0.000 1.132 122 D CA 0.816 54.924 54.000 0.180 0.000 0.860 122 D CB 0.278 41.159 40.800 0.136 0.000 1.159 122 D HN 0.489 nan 8.370 nan 0.000 0.490 123 Y N 2.990 123.402 120.300 0.187 0.000 2.624 123 Y HA 0.393 4.895 4.550 -0.080 0.000 0.260 123 Y C 0.217 176.228 175.900 0.184 0.000 1.090 123 Y CA 0.057 58.286 58.100 0.214 0.000 1.347 123 Y CB 0.617 39.257 38.460 0.299 0.000 1.349 123 Y HN 0.428 nan 8.280 nan 0.000 0.502 124 I N 0.719 121.471 120.570 0.303 0.000 2.752 124 I HA 0.657 4.779 4.170 -0.080 0.000 0.295 124 I C -1.857 174.544 176.117 0.473 0.000 1.219 124 I CA -0.935 60.487 61.300 0.203 0.000 1.030 124 I CB 1.999 39.961 38.000 -0.064 0.000 1.259 124 I HN 0.185 nan 8.210 nan 0.000 0.423 125 A N 6.196 129.316 122.820 0.499 0.000 2.515 125 A HA 0.678 4.950 4.320 -0.080 0.000 0.298 125 A C -1.700 176.223 177.584 0.566 0.000 1.059 125 A CA -0.552 51.820 52.037 0.558 0.000 0.698 125 A CB 1.644 20.860 19.000 0.360 0.000 1.289 125 A HN 0.634 nan 8.150 nan 0.000 0.404 126 L N 1.615 123.100 121.223 0.435 0.000 2.416 126 L HA 0.275 4.567 4.340 -0.080 0.000 0.272 126 L C 0.576 177.458 176.870 0.019 0.000 1.161 126 L CA 0.583 55.370 54.840 -0.087 0.000 0.845 126 L CB 0.116 42.057 42.059 -0.197 0.000 1.119 126 L HN 0.719 nan 8.230 nan 0.000 0.464 127 K N 3.498 123.851 120.400 -0.079 0.000 2.180 127 K HA 0.067 4.339 4.320 -0.080 0.000 0.251 127 K C 1.000 177.609 176.600 0.016 0.000 1.014 127 K CA -0.332 55.953 56.287 -0.002 0.000 0.913 127 K CB 0.487 32.976 32.500 -0.019 0.000 1.008 127 K HN 0.629 nan 8.250 nan 0.000 0.490 128 E N 1.234 121.465 120.200 0.052 0.000 2.130 128 E HA -0.238 4.064 4.350 -0.080 0.000 0.196 128 E C 1.192 177.836 176.600 0.073 0.000 0.998 128 E CA 1.781 58.228 56.400 0.078 0.000 0.806 128 E CB -0.001 29.740 29.700 0.068 0.000 0.738 128 E HN 0.582 nan 8.360 nan 0.000 0.459 129 D N 0.249 120.670 120.400 0.034 0.000 2.371 129 D HA -0.147 4.445 4.640 -0.080 0.000 0.221 129 D C 0.987 177.285 176.300 -0.004 0.000 0.986 129 D CA 0.306 54.321 54.000 0.026 0.000 0.899 129 D CB -0.336 40.468 40.800 0.007 0.000 0.902 129 D HN 0.236 nan 8.370 nan 0.000 0.530 130 L N -1.570 119.628 121.223 -0.041 0.000 4.040 130 L HA -0.289 4.002 4.340 -0.080 0.000 0.410 130 L C 1.157 177.920 176.870 -0.177 0.000 1.187 130 L CA 0.517 55.290 54.840 -0.112 0.000 0.956 130 L CB -1.715 40.317 42.059 -0.045 0.000 2.022 130 L HN 0.169 nan 8.230 nan 0.000 0.897 131 R N -0.736 119.659 120.500 -0.174 0.000 2.394 131 R HA 0.215 4.506 4.340 -0.080 0.000 0.220 131 R C 0.842 177.019 176.300 -0.204 0.000 0.887 131 R CA 0.837 56.849 56.100 -0.146 0.000 1.034 131 R CB 0.968 31.230 30.300 -0.063 0.000 1.179 131 R HN 0.538 nan 8.270 nan 0.000 0.561 132 S N -1.275 114.247 115.700 -0.297 0.000 2.720 132 S HA 0.541 4.963 4.470 -0.080 0.000 0.287 132 S C -1.623 172.724 174.600 -0.422 0.000 1.168 132 S CA -1.008 57.030 58.200 -0.271 0.000 0.832 132 S CB 1.260 64.432 63.200 -0.048 0.000 1.166 132 S HN 0.183 nan 8.310 nan 0.000 0.493 133 W N 0.233 121.567 121.300 0.057 0.000 2.736 133 W HA 0.596 5.207 4.660 -0.082 0.000 0.335 133 W C -0.614 175.919 176.519 0.023 0.000 1.059 133 W CA -0.564 56.821 57.345 0.066 0.000 1.226 133 W CB 2.100 31.599 29.460 0.064 0.000 1.416 133 W HN 0.574 nan 8.180 nan 0.000 0.505 134 T N 2.774 117.501 114.554 0.288 0.000 2.753 134 T HA 0.589 4.891 4.350 -0.080 0.000 0.297 134 T C -0.183 174.580 174.700 0.105 0.000 0.981 134 T CA -0.363 61.830 62.100 0.156 0.000 0.956 134 T CB 0.442 69.391 68.868 0.134 0.000 0.936 134 T HN 0.471 nan 8.240 nan 0.000 0.463 135 A N 2.338 125.155 122.820 -0.004 0.000 2.288 135 A HA 0.751 5.023 4.320 -0.080 0.000 0.320 135 A C 1.252 178.768 177.584 -0.114 0.000 1.217 135 A CA -0.666 51.285 52.037 -0.144 0.000 0.840 135 A CB 0.632 19.484 19.000 -0.246 0.000 1.179 135 A HN 0.905 nan 8.150 nan 0.000 0.504 136 A N 2.238 124.987 122.820 -0.119 0.000 1.970 136 A HA 0.289 4.561 4.320 -0.080 0.000 0.216 136 A C 0.792 178.353 177.584 -0.039 0.000 1.170 136 A CA 1.731 53.744 52.037 -0.039 0.000 0.645 136 A CB -0.248 18.764 19.000 0.020 0.000 0.816 136 A HN 0.902 nan 8.150 nan 0.000 0.447 137 D N -3.996 116.351 120.400 -0.087 0.000 2.798 137 D HA 0.335 4.926 4.640 -0.080 0.000 0.308 137 D C 0.529 176.745 176.300 -0.139 0.000 1.187 137 D CA -0.650 53.318 54.000 -0.054 0.000 1.033 137 D CB -0.125 40.710 40.800 0.058 0.000 1.445 137 D HN -0.153 nan 8.370 nan 0.000 0.550 138 M N 0.045 119.571 119.600 -0.123 0.000 2.254 138 M HA 0.128 4.559 4.480 -0.080 0.000 0.265 138 M C 1.990 178.109 176.300 -0.302 0.000 1.066 138 M CA 1.438 56.629 55.300 -0.182 0.000 1.123 138 M CB -1.581 30.939 32.600 -0.134 0.000 1.388 138 M HN 0.666 nan 8.290 nan 0.000 0.425 139 A N 0.601 123.214 122.820 -0.345 0.000 1.865 139 A HA -0.044 4.228 4.320 -0.080 0.000 0.217 139 A C 2.454 179.742 177.584 -0.493 0.000 1.191 139 A CA 2.348 54.065 52.037 -0.533 0.000 0.623 139 A CB -1.052 17.651 19.000 -0.496 0.000 0.826 139 A HN 0.460 nan 8.150 nan 0.000 0.444 140 A N -1.226 121.260 122.820 -0.556 0.000 1.972 140 A HA -0.197 4.075 4.320 -0.080 0.000 0.219 140 A C 2.122 179.338 177.584 -0.613 0.000 1.169 140 A CA 2.163 53.645 52.037 -0.924 0.000 0.635 140 A CB -0.483 17.887 19.000 -1.050 0.000 0.810 140 A HN 0.561 nan 8.150 nan 0.000 0.446 141 Q N 0.225 119.746 119.800 -0.464 0.000 2.124 141 Q HA -0.141 4.151 4.340 -0.080 0.000 0.202 141 Q C 2.138 177.843 176.000 -0.492 0.000 0.977 141 Q CA 2.713 58.244 55.803 -0.453 0.000 0.850 141 Q CB -0.855 27.693 28.738 -0.317 0.000 0.901 141 Q HN 0.756 nan 8.270 nan 0.000 0.429 142 T N -3.160 111.158 114.554 -0.394 0.000 2.746 142 T HA -0.151 4.151 4.350 -0.080 0.000 0.267 142 T C 1.865 176.365 174.700 -0.332 0.000 1.039 142 T CA 1.820 63.742 62.100 -0.296 0.000 1.142 142 T CB -0.922 67.686 68.868 -0.434 0.000 0.866 142 T HN 0.268 nan 8.240 nan 0.000 0.444 143 T N 1.645 115.919 114.554 -0.466 0.000 2.708 143 T HA -0.056 4.246 4.350 -0.080 0.000 0.266 143 T C 1.890 176.068 174.700 -0.870 0.000 1.037 143 T CA 1.687 63.386 62.100 -0.669 0.000 1.146 143 T CB -0.364 68.057 68.868 -0.744 0.000 0.865 143 T HN 0.598 nan 8.240 nan 0.000 0.435 144 K N 0.348 120.302 120.400 -0.743 0.000 2.044 144 K HA -0.217 4.054 4.320 -0.080 0.000 0.210 144 K C 2.093 178.484 176.600 -0.348 0.000 1.049 144 K CA 1.804 57.727 56.287 -0.606 0.000 0.927 144 K CB -0.259 31.964 32.500 -0.462 0.000 0.713 144 K HN 0.558 nan 8.250 nan 0.000 0.443 145 H N -0.160 118.781 119.070 -0.216 0.000 2.352 145 H HA -0.104 4.404 4.556 -0.080 0.000 0.299 145 H C 2.181 177.449 175.328 -0.100 0.000 1.097 145 H CA 1.742 57.714 56.048 -0.126 0.000 1.311 145 H CB 0.094 29.784 29.762 -0.120 0.000 1.377 145 H HN 0.210 nan 8.280 nan 0.000 0.504 146 K N 0.239 120.623 120.400 -0.026 0.000 2.032 146 K HA -0.189 4.083 4.320 -0.080 0.000 0.209 146 K C 1.531 178.214 176.600 0.138 0.000 1.048 146 K CA 1.573 57.871 56.287 0.019 0.000 0.927 146 K CB -0.059 32.423 32.500 -0.031 0.000 0.712 146 K HN 0.304 nan 8.250 nan 0.000 0.441 147 W N 1.675 122.854 121.300 -0.201 0.000 2.425 147 W HA -0.028 4.584 4.660 -0.081 0.000 0.277 147 W C 1.844 178.311 176.519 -0.086 0.000 1.231 147 W CA 0.520 57.729 57.345 -0.226 0.000 1.248 147 W CB -0.587 28.535 29.460 -0.563 0.000 1.117 147 W HN 0.286 nan 8.180 nan 0.000 0.568 148 E N -0.015 120.270 120.200 0.142 0.000 2.047 148 E HA -0.126 4.176 4.350 -0.080 0.000 0.191 148 E C 2.370 178.885 176.600 -0.141 0.000 0.987 148 E CA 1.446 57.888 56.400 0.070 0.000 0.799 148 E CB -0.412 29.348 29.700 0.101 0.000 0.752 148 E HN 0.096 nan 8.360 nan 0.000 0.449 149 A N 1.194 123.973 122.820 -0.068 0.000 1.933 149 A HA -0.078 4.194 4.320 -0.080 0.000 0.218 149 A C 2.203 179.726 177.584 -0.101 0.000 1.175 149 A CA 1.658 53.636 52.037 -0.098 0.000 0.628 149 A CB -0.356 18.636 19.000 -0.012 0.000 0.814 149 A HN 0.267 nan 8.150 nan 0.000 0.444 150 A N -2.077 120.731 122.820 -0.020 0.000 2.307 150 A HA 0.273 4.544 4.320 -0.080 0.000 0.218 150 A C 0.531 178.191 177.584 0.126 0.000 1.228 150 A CA 0.283 52.359 52.037 0.066 0.000 0.857 150 A CB -0.596 18.433 19.000 0.049 0.000 0.897 150 A HN 0.602 nan 8.150 nan 0.000 0.495 151 H N -1.494 117.620 119.070 0.073 0.000 2.713 151 H HA -0.143 4.364 4.556 -0.081 0.000 0.311 151 H C 1.189 176.544 175.328 0.045 0.000 1.175 151 H CA 0.556 56.646 56.048 0.070 0.000 1.143 151 H CB -1.970 27.811 29.762 0.031 0.000 1.434 151 H HN 0.308 nan 8.280 nan 0.000 0.418 152 V N 0.059 120.044 119.914 0.119 0.000 2.343 152 V HA -0.283 3.789 4.120 -0.080 0.000 0.247 152 V C 2.670 178.818 176.094 0.091 0.000 1.051 152 V CA 2.125 64.423 62.300 -0.004 0.000 1.036 152 V CB -0.623 31.033 31.823 -0.278 0.000 0.654 152 V HN 0.718 nan 8.190 nan 0.000 0.451 153 A N -0.338 122.640 122.820 0.263 0.000 1.940 153 A HA -0.274 3.998 4.320 -0.080 0.000 0.219 153 A C 2.162 179.730 177.584 -0.027 0.000 1.176 153 A CA 2.029 54.089 52.037 0.037 0.000 0.631 153 A CB -0.458 18.471 19.000 -0.119 0.000 0.814 153 A HN 0.654 nan 8.150 nan 0.000 0.446 154 E N -0.374 119.847 120.200 0.035 0.000 2.072 154 E HA -0.222 4.080 4.350 -0.080 0.000 0.191 154 E C 2.325 178.911 176.600 -0.022 0.000 0.985 154 E CA 1.388 57.793 56.400 0.010 0.000 0.801 154 E CB -0.212 29.515 29.700 0.046 0.000 0.750 154 E HN 0.768 nan 8.360 nan 0.000 0.452 155 Q N 0.545 120.328 119.800 -0.027 0.000 2.050 155 Q HA -0.146 4.146 4.340 -0.080 0.000 0.202 155 Q C 2.423 178.386 176.000 -0.060 0.000 0.980 155 Q CA 1.042 56.811 55.803 -0.056 0.000 0.840 155 Q CB -0.184 28.499 28.738 -0.093 0.000 0.898 155 Q HN 0.292 nan 8.270 nan 0.000 0.424 156 L N 0.442 121.609 121.223 -0.094 0.000 2.017 156 L HA -0.216 4.076 4.340 -0.080 0.000 0.208 156 L C 2.777 179.640 176.870 -0.012 0.000 1.073 156 L CA 1.264 56.053 54.840 -0.086 0.000 0.745 156 L CB -0.345 41.614 42.059 -0.166 0.000 0.894 156 L HN 0.210 nan 8.230 nan 0.000 0.432 157 R N 0.001 120.467 120.500 -0.058 0.000 2.083 157 R HA -0.227 4.065 4.340 -0.080 0.000 0.237 157 R C 2.288 178.534 176.300 -0.091 0.000 1.137 157 R CA 1.627 57.679 56.100 -0.080 0.000 0.951 157 R CB -0.300 29.943 30.300 -0.096 0.000 0.851 157 R HN 0.375 nan 8.270 nan 0.000 0.434 158 A N 0.060 122.847 122.820 -0.055 0.000 1.908 158 A HA -0.246 4.026 4.320 -0.080 0.000 0.218 158 A C 2.048 179.625 177.584 -0.013 0.000 1.181 158 A CA 1.570 53.579 52.037 -0.046 0.000 0.627 158 A CB -0.959 18.029 19.000 -0.021 0.000 0.818 158 A HN 0.669 nan 8.150 nan 0.000 0.445 159 Y N 0.406 120.659 120.300 -0.079 0.000 2.145 159 Y HA -0.133 4.367 4.550 -0.083 0.000 0.286 159 Y C 1.930 177.821 175.900 -0.014 0.000 1.145 159 Y CA 1.924 59.997 58.100 -0.045 0.000 1.148 159 Y CB -0.341 38.074 38.460 -0.075 0.000 0.981 159 Y HN 0.195 nan 8.280 nan 0.000 0.507 160 L N 0.035 121.217 121.223 -0.069 0.000 2.093 160 L HA -0.172 4.119 4.340 -0.080 0.000 0.208 160 L C 2.213 178.987 176.870 -0.160 0.000 1.085 160 L CA 1.748 56.528 54.840 -0.100 0.000 0.755 160 L CB -0.425 41.681 42.059 0.079 0.000 0.904 160 L HN 0.289 nan 8.230 nan 0.000 0.435 161 E N -0.719 119.278 120.200 -0.338 0.000 2.250 161 E HA -0.015 4.287 4.350 -0.080 0.000 0.192 161 E C 1.807 178.247 176.600 -0.266 0.000 0.986 161 E CA 0.580 56.630 56.400 -0.584 0.000 0.849 161 E CB 0.173 29.444 29.700 -0.716 0.000 0.797 161 E HN 0.513 nan 8.360 nan 0.000 0.482 162 G N 0.248 108.938 108.800 -0.182 0.000 2.534 162 G HA2 -0.086 3.825 3.960 -0.080 0.000 0.224 162 G HA3 -0.086 3.825 3.960 -0.080 0.000 0.224 162 G C 1.412 176.277 174.900 -0.057 0.000 1.822 162 G CA 0.400 45.445 45.100 -0.092 0.000 0.805 162 G HN 0.034 nan 8.290 nan 0.000 0.649 163 T N 0.489 115.014 114.554 -0.049 0.000 2.665 163 T HA -0.254 4.048 4.350 -0.080 0.000 0.268 163 T C 2.302 177.004 174.700 0.002 0.000 1.035 163 T CA 1.653 63.793 62.100 0.066 0.000 1.151 163 T CB -0.645 68.280 68.868 0.095 0.000 0.862 163 T HN 0.358 nan 8.240 nan 0.000 0.438 164 c N 0.970 119.335 118.600 -0.392 0.000 2.413 164 c HA -0.063 4.459 4.570 -0.080 0.000 0.277 164 c C 2.785 176.864 174.090 -0.018 0.000 1.228 164 c CA 0.729 56.883 56.329 -0.291 0.000 1.731 164 c CB -1.240 40.989 42.510 -0.467 0.000 2.042 164 c HN 0.402 nan 8.230 nan 0.000 0.468 165 V N 0.753 120.660 119.914 -0.013 0.000 2.295 165 V HA -0.212 3.860 4.120 -0.080 0.000 0.246 165 V C 2.382 178.471 176.094 -0.007 0.000 1.049 165 V CA 2.495 64.816 62.300 0.034 0.000 1.024 165 V CB -0.859 31.019 31.823 0.092 0.000 0.648 165 V HN 0.602 nan 8.190 nan 0.000 0.447 166 E N -1.111 119.087 120.200 -0.002 0.000 2.085 166 E HA -0.258 4.044 4.350 -0.080 0.000 0.194 166 E C 2.014 178.468 176.600 -0.242 0.000 0.994 166 E CA 1.958 58.303 56.400 -0.091 0.000 0.801 166 E CB -0.224 29.437 29.700 -0.065 0.000 0.743 166 E HN 0.720 nan 8.360 nan 0.000 0.453 167 W N 0.357 121.518 121.300 -0.232 0.000 2.453 167 W HA -0.007 4.604 4.660 -0.083 0.000 0.289 167 W C 2.057 178.142 176.519 -0.723 0.000 1.215 167 W CA 0.019 57.081 57.345 -0.471 0.000 1.297 167 W CB -0.484 28.779 29.460 -0.328 0.000 1.113 167 W HN 0.104 nan 8.180 nan 0.000 0.551 168 L N 1.263 122.378 121.223 -0.180 0.000 2.013 168 L HA -0.199 4.093 4.340 -0.080 0.000 0.212 168 L C 2.319 178.972 176.870 -0.362 0.000 1.073 168 L CA 1.976 56.701 54.840 -0.192 0.000 0.753 168 L CB -0.877 41.125 42.059 -0.095 0.000 0.890 168 L HN -0.053 nan 8.230 nan 0.000 0.432 169 R N -0.942 119.368 120.500 -0.318 0.000 2.081 169 R HA -0.180 4.112 4.340 -0.080 0.000 0.235 169 R C 2.473 178.608 176.300 -0.275 0.000 1.131 169 R CA 1.600 57.519 56.100 -0.301 0.000 0.960 169 R CB -0.432 29.853 30.300 -0.025 0.000 0.856 169 R HN 0.426 nan 8.270 nan 0.000 0.436 170 R N 0.146 120.431 120.500 -0.357 0.000 2.073 170 R HA -0.181 4.111 4.340 -0.080 0.000 0.234 170 R C 1.832 177.989 176.300 -0.238 0.000 1.134 170 R CA 1.650 57.535 56.100 -0.358 0.000 0.952 170 R CB -0.243 29.688 30.300 -0.616 0.000 0.850 170 R HN 0.193 nan 8.270 nan 0.000 0.433 171 Y N 0.992 121.147 120.300 -0.242 0.000 2.224 171 Y HA -0.151 4.358 4.550 -0.067 0.000 0.289 171 Y C 2.232 177.738 175.900 -0.656 0.000 1.146 171 Y CA 0.753 58.614 58.100 -0.399 0.000 1.182 171 Y CB -0.720 37.485 38.460 -0.424 0.000 0.983 171 Y HN 0.059 nan 8.280 nan 0.000 0.524 172 L N -0.246 120.696 121.223 -0.470 0.000 2.083 172 L HA -0.225 4.067 4.340 -0.080 0.000 0.209 172 L C 2.221 178.900 176.870 -0.318 0.000 1.083 172 L CA 1.551 56.035 54.840 -0.594 0.000 0.752 172 L CB -0.422 41.002 42.059 -1.059 0.000 0.899 172 L HN 0.253 nan 8.230 nan 0.000 0.433 173 E N -0.270 119.837 120.200 -0.155 0.000 2.028 173 E HA -0.162 4.140 4.350 -0.080 0.000 0.190 173 E C 1.932 178.489 176.600 -0.071 0.000 0.984 173 E CA 1.062 57.453 56.400 -0.014 0.000 0.800 173 E CB -0.070 29.655 29.700 0.042 0.000 0.758 173 E HN 0.415 nan 8.360 nan 0.000 0.448 174 N N 0.332 118.980 118.700 -0.086 0.000 2.149 174 N HA -0.097 4.595 4.740 -0.080 0.000 0.188 174 N C 1.530 176.998 175.510 -0.071 0.000 1.019 174 N CA 1.372 54.410 53.050 -0.020 0.000 0.857 174 N CB -0.353 38.191 38.487 0.095 0.000 0.997 174 N HN 0.196 nan 8.380 nan 0.000 0.426 175 G N 0.785 109.356 108.800 -0.381 0.000 3.434 175 G HA2 -0.021 3.891 3.960 -0.080 0.000 0.258 175 G HA3 -0.021 3.891 3.960 -0.080 0.000 0.258 175 G C 1.238 175.918 174.900 -0.367 0.000 1.128 175 G CA -0.139 44.581 45.100 -0.633 0.000 0.792 175 G HN 0.399 nan 8.290 nan 0.000 0.539 176 K N 0.598 120.882 120.400 -0.193 0.000 2.113 176 K HA -0.153 4.119 4.320 -0.080 0.000 0.208 176 K C 1.523 178.096 176.600 -0.045 0.000 1.047 176 K CA 1.408 57.640 56.287 -0.092 0.000 0.928 176 K CB -0.099 32.393 32.500 -0.015 0.000 0.716 176 K HN 0.095 nan 8.250 nan 0.000 0.446 177 E N 0.671 120.857 120.200 -0.024 0.000 2.204 177 E HA -0.131 4.171 4.350 -0.080 0.000 0.195 177 E C 2.044 178.646 176.600 0.005 0.000 0.990 177 E CA 1.973 58.378 56.400 0.008 0.000 0.821 177 E CB -0.113 29.603 29.700 0.028 0.000 0.750 177 E HN 0.789 nan 8.360 nan 0.000 0.477 178 T N -2.366 112.177 114.554 -0.020 0.000 3.085 178 T HA 0.172 4.474 4.350 -0.080 0.000 0.241 178 T C 2.171 176.822 174.700 -0.083 0.000 0.988 178 T CA -0.235 61.840 62.100 -0.041 0.000 1.117 178 T CB -0.478 68.393 68.868 0.005 0.000 0.978 178 T HN -0.011 nan 8.240 nan 0.000 0.454 179 L N 0.770 121.919 121.223 -0.123 0.000 2.141 179 L HA 0.054 4.346 4.340 -0.080 0.000 0.209 179 L C 2.516 179.418 176.870 0.053 0.000 1.094 179 L CA 1.311 56.096 54.840 -0.091 0.000 0.763 179 L CB -0.471 41.385 42.059 -0.339 0.000 0.908 179 L HN 0.350 nan 8.230 nan 0.000 0.437 180 Q N -0.704 119.119 119.800 0.038 0.000 2.247 180 Q HA 0.111 4.403 4.340 -0.080 0.000 0.204 180 Q C 0.378 176.473 176.000 0.157 0.000 0.872 180 Q CA -0.144 55.744 55.803 0.142 0.000 0.951 180 Q CB 0.676 29.491 28.738 0.128 0.000 1.099 180 Q HN 0.252 nan 8.270 nan 0.000 0.501 181 R N 1.584 122.164 120.500 0.133 0.000 2.346 181 R HA 0.221 4.513 4.340 -0.080 0.000 0.311 181 R C -0.546 175.889 176.300 0.225 0.000 0.983 181 R CA -0.043 56.139 56.100 0.137 0.000 0.880 181 R CB 0.966 31.314 30.300 0.079 0.000 1.100 181 R HN -0.021 nan 8.270 nan 0.000 0.453 182 T N 0.275 114.968 114.554 0.232 0.000 2.875 182 T HA 0.325 4.626 4.350 -0.080 0.000 0.284 182 T C -0.591 174.286 174.700 0.296 0.000 0.995 182 T CA -0.966 61.324 62.100 0.316 0.000 1.060 182 T CB 1.502 70.524 68.868 0.257 0.000 0.967 182 T HN 0.393 nan 8.240 nan 0.000 0.476 183 D N 1.970 122.601 120.400 0.385 0.000 2.414 183 D HA 0.535 5.127 4.640 -0.080 0.000 0.232 183 D C 0.053 176.507 176.300 0.258 0.000 1.070 183 D CA -0.268 53.903 54.000 0.285 0.000 0.839 183 D CB 1.345 42.308 40.800 0.271 0.000 1.079 183 D HN 0.898 nan 8.370 nan 0.000 0.521 184 A N 3.761 126.688 122.820 0.178 0.000 2.407 184 A HA 0.462 4.733 4.320 -0.080 0.000 0.248 184 A C -2.112 175.490 177.584 0.031 0.000 1.082 184 A CA -0.946 51.143 52.037 0.087 0.000 0.785 184 A CB -0.108 18.956 19.000 0.108 0.000 1.020 184 A HN 0.311 nan 8.150 nan 0.000 0.489 185 P HA 0.144 nan 4.420 nan 0.000 0.268 185 P C -0.903 176.455 177.300 0.095 0.000 1.204 185 P CA 0.107 63.232 63.100 0.042 0.000 0.768 185 P CB 0.388 31.983 31.700 -0.176 0.000 0.842 186 K N 1.828 122.328 120.400 0.166 0.000 2.285 186 K HA 0.336 4.608 4.320 -0.080 0.000 0.286 186 K C 0.528 177.251 176.600 0.206 0.000 1.072 186 K CA -0.302 56.077 56.287 0.155 0.000 0.913 186 K CB 0.396 32.983 32.500 0.145 0.000 1.067 186 K HN 0.483 nan 8.250 nan 0.000 0.479 187 T N 0.567 115.225 114.554 0.173 0.000 2.888 187 T HA 0.464 4.766 4.350 -0.080 0.000 0.284 187 T C -0.404 174.454 174.700 0.264 0.000 1.017 187 T CA -0.878 61.334 62.100 0.187 0.000 1.022 187 T CB 1.299 70.217 68.868 0.084 0.000 1.013 187 T HN 0.764 nan 8.240 nan 0.000 0.465 188 H N 1.249 120.429 119.070 0.184 0.000 2.948 188 H HA 0.597 5.104 4.556 -0.081 0.000 0.315 188 H C -1.917 173.582 175.328 0.285 0.000 1.360 188 H CA -1.340 54.814 56.048 0.177 0.000 1.125 188 H CB 1.757 31.585 29.762 0.109 0.000 1.844 188 H HN 0.758 nan 8.280 nan 0.000 0.529 189 M N 2.157 121.948 119.600 0.319 0.000 2.395 189 M HA 0.371 4.803 4.480 -0.080 0.000 0.307 189 M C -1.016 175.575 176.300 0.486 0.000 1.091 189 M CA -0.495 55.022 55.300 0.362 0.000 0.919 189 M CB 2.159 35.027 32.600 0.447 0.000 1.662 189 M HN 0.916 nan 8.290 nan 0.000 0.440 190 T N -0.259 114.484 114.554 0.316 0.000 2.932 190 T HA 0.523 4.825 4.350 -0.080 0.000 0.289 190 T C -1.004 173.536 174.700 -0.267 0.000 1.039 190 T CA -0.668 61.515 62.100 0.138 0.000 1.024 190 T CB 1.643 70.584 68.868 0.122 0.000 1.090 190 T HN 0.768 nan 8.240 nan 0.000 0.496 191 H N 0.934 119.595 119.070 -0.682 0.000 2.600 191 H HA 0.428 4.936 4.556 -0.080 0.000 0.357 191 H C -1.278 173.605 175.328 -0.741 0.000 1.106 191 H CA -0.496 55.017 56.048 -0.892 0.000 1.193 191 H CB 1.530 30.404 29.762 -1.480 0.000 1.594 191 H HN 0.743 nan 8.280 nan 0.000 0.526 192 H N 1.867 120.509 119.070 -0.714 0.000 2.806 192 H HA 0.427 4.935 4.556 -0.081 0.000 0.367 192 H C -0.899 174.109 175.328 -0.533 0.000 1.136 192 H CA -0.526 55.273 56.048 -0.416 0.000 1.178 192 H CB 2.115 31.713 29.762 -0.273 0.000 1.718 192 H HN 0.710 nan 8.280 nan 0.000 0.540 193 A N 2.291 125.045 122.820 -0.110 0.000 2.249 193 A HA 0.373 4.645 4.320 -0.080 0.000 0.314 193 A C 1.246 178.769 177.584 -0.102 0.000 1.290 193 A CA -0.373 51.599 52.037 -0.109 0.000 0.893 193 A CB 0.485 19.495 19.000 0.016 0.000 1.165 193 A HN 0.565 nan 8.150 nan 0.000 0.530 194 V N 1.809 121.629 119.914 -0.156 0.000 2.649 194 V HA 0.189 4.261 4.120 -0.080 0.000 0.248 194 V C 0.717 176.736 176.094 -0.126 0.000 1.054 194 V CA 2.149 64.362 62.300 -0.145 0.000 1.073 194 V CB -0.640 31.079 31.823 -0.172 0.000 0.699 194 V HN 1.357 nan 8.190 nan 0.000 0.463 195 S N -0.253 115.353 115.700 -0.157 0.000 2.757 195 S HA 0.260 4.682 4.470 -0.080 0.000 0.285 195 S C 0.491 175.044 174.600 -0.077 0.000 1.196 195 S CA 0.052 58.186 58.200 -0.110 0.000 0.856 195 S CB 0.782 63.899 63.200 -0.138 0.000 1.212 195 S HN 0.547 nan 8.310 nan 0.000 0.516 196 D N -0.082 120.335 120.400 0.028 0.000 2.371 196 D HA -0.137 4.455 4.640 -0.080 0.000 0.221 196 D C 0.985 177.345 176.300 0.101 0.000 0.986 196 D CA 1.619 55.661 54.000 0.070 0.000 0.899 196 D CB -0.493 40.364 40.800 0.095 0.000 0.902 196 D HN 0.907 nan 8.370 nan 0.000 0.530 197 H N -2.067 116.998 119.070 -0.009 0.000 3.360 197 H HA 0.407 4.916 4.556 -0.080 0.000 0.262 197 H C -0.025 175.286 175.328 -0.029 0.000 1.149 197 H CA -0.661 55.380 56.048 -0.011 0.000 1.181 197 H CB 0.331 30.087 29.762 -0.010 0.000 1.564 197 H HN 0.050 nan 8.280 nan 0.000 0.565 198 E N 1.176 121.129 120.200 -0.412 0.000 2.222 198 E HA 0.684 4.986 4.350 -0.080 0.000 0.267 198 E C -1.372 175.071 176.600 -0.263 0.000 0.884 198 E CA -1.243 54.948 56.400 -0.348 0.000 0.764 198 E CB 1.860 31.275 29.700 -0.475 0.000 1.169 198 E HN 0.433 nan 8.360 nan 0.000 0.413 199 A N 2.799 125.458 122.820 -0.270 0.000 2.413 199 A HA 0.664 4.936 4.320 -0.080 0.000 0.307 199 A C -0.851 176.470 177.584 -0.437 0.000 1.087 199 A CA -0.654 51.156 52.037 -0.377 0.000 0.750 199 A CB 2.055 20.842 19.000 -0.356 0.000 1.296 199 A HN 0.533 nan 8.150 nan 0.000 0.423 200 T N 2.130 116.384 114.554 -0.500 0.000 2.779 200 T HA 0.560 4.862 4.350 -0.080 0.000 0.280 200 T C -0.494 173.902 174.700 -0.508 0.000 0.987 200 T CA -0.086 61.758 62.100 -0.426 0.000 0.966 200 T CB 0.461 69.168 68.868 -0.269 0.000 0.933 200 T HN 0.434 nan 8.240 nan 0.000 0.442 201 L N 3.359 124.298 121.223 -0.473 0.000 2.307 201 L HA 0.634 4.926 4.340 -0.080 0.000 0.284 201 L C 0.324 177.148 176.870 -0.076 0.000 1.023 201 L CA -0.802 53.835 54.840 -0.338 0.000 0.810 201 L CB 1.530 43.356 42.059 -0.388 0.000 1.231 201 L HN 0.404 nan 8.230 nan 0.000 0.423 202 R N 2.570 123.099 120.500 0.048 0.000 2.439 202 R HA 0.443 4.735 4.340 -0.080 0.000 0.310 202 R C -1.406 175.001 176.300 0.177 0.000 0.955 202 R CA -0.457 55.684 56.100 0.068 0.000 0.853 202 R CB 1.667 31.826 30.300 -0.235 0.000 1.171 202 R HN 0.713 nan 8.270 nan 0.000 0.449 203 c N 6.442 125.154 118.600 0.187 0.000 2.273 203 c HA 0.555 5.077 4.570 -0.080 0.000 0.328 203 c C -0.969 173.096 174.090 -0.042 0.000 1.275 203 c CA -0.597 55.749 56.329 0.028 0.000 1.704 203 c CB -0.566 41.777 42.510 -0.278 0.000 2.326 203 c HN 0.889 nan 8.230 nan 0.000 0.517 204 W N 4.260 125.491 121.300 -0.114 0.000 2.551 204 W HA 0.629 5.238 4.660 -0.085 0.000 0.330 204 W C -0.056 176.471 176.519 0.014 0.000 1.063 204 W CA -0.329 56.981 57.345 -0.058 0.000 1.222 204 W CB 1.622 30.858 29.460 -0.373 0.000 1.349 204 W HN 0.911 nan 8.180 nan 0.000 0.536 205 A N 4.513 127.566 122.820 0.388 0.000 2.335 205 A HA 0.876 5.148 4.320 -0.080 0.000 0.304 205 A C -1.442 176.497 177.584 0.592 0.000 1.118 205 A CA -0.553 51.690 52.037 0.343 0.000 0.757 205 A CB 0.640 19.683 19.000 0.072 0.000 1.188 205 A HN 0.672 nan 8.150 nan 0.000 0.460 206 L N 0.952 122.479 121.223 0.507 0.000 2.309 206 L HA 0.599 4.891 4.340 -0.080 0.000 0.261 206 L C 0.647 177.706 176.870 0.314 0.000 1.021 206 L CA -0.892 54.189 54.840 0.401 0.000 0.823 206 L CB 2.066 44.303 42.059 0.297 0.000 1.366 206 L HN 0.857 nan 8.230 nan 0.000 0.423 207 S N 0.468 116.240 115.700 0.119 0.000 3.635 207 S HA -0.206 4.216 4.470 -0.080 0.000 0.328 207 S C -0.348 174.336 174.600 0.140 0.000 1.135 207 S CA 0.954 59.199 58.200 0.074 0.000 0.942 207 S CB -1.935 61.323 63.200 0.096 0.000 0.930 207 S HN 0.554 nan 8.310 nan 0.000 0.512 208 F N -0.879 119.149 119.950 0.131 0.000 2.440 208 F HA 0.874 5.359 4.527 -0.069 0.000 0.328 208 F C -0.426 175.588 175.800 0.356 0.000 1.070 208 F CA -1.542 56.511 58.000 0.088 0.000 1.011 208 F CB 0.798 39.658 39.000 -0.233 0.000 1.226 208 F HN 0.083 nan 8.300 nan 0.000 0.491 209 Y N 2.633 123.209 120.300 0.460 0.000 2.436 209 Y HA 0.453 4.949 4.550 -0.090 0.000 0.327 209 Y C -2.903 173.306 175.900 0.515 0.000 1.138 209 Y CA -2.257 56.134 58.100 0.485 0.000 1.042 209 Y CB 2.281 40.942 38.460 0.335 0.000 1.302 209 Y HN 0.527 nan 8.280 nan 0.000 0.439 210 P HA 0.186 nan 4.420 nan 0.000 0.277 210 P C -0.040 177.208 177.300 -0.086 0.000 1.276 210 P CA 0.471 63.182 63.100 -0.649 0.000 0.788 210 P CB 0.865 32.230 31.700 -0.559 0.000 1.114 211 A N -0.907 121.618 122.820 -0.491 0.000 1.969 211 A HA -0.133 4.139 4.320 -0.080 0.000 0.218 211 A C 1.181 178.736 177.584 -0.049 0.000 1.169 211 A CA 0.900 52.594 52.037 -0.571 0.000 0.635 211 A CB -1.134 17.095 19.000 -1.285 0.000 0.810 211 A HN 0.646 nan 8.150 nan 0.000 0.445 212 E N -0.223 119.904 120.200 -0.122 0.000 2.480 212 E HA 0.355 4.657 4.350 -0.080 0.000 0.258 212 E C -0.848 175.736 176.600 -0.027 0.000 0.984 212 E CA 0.199 56.541 56.400 -0.096 0.000 0.930 212 E CB 0.159 29.765 29.700 -0.157 0.000 0.936 212 E HN 0.472 nan 8.360 nan 0.000 0.466 213 I N 2.494 123.028 120.570 -0.060 0.000 2.882 213 I HA 0.217 4.339 4.170 -0.080 0.000 0.298 213 I C -1.451 174.596 176.117 -0.116 0.000 1.462 213 I CA -0.370 60.863 61.300 -0.112 0.000 1.000 213 I CB 2.538 40.323 38.000 -0.359 0.000 1.340 213 I HN 0.379 nan 8.210 nan 0.000 0.462 214 T N 6.606 121.090 114.554 -0.115 0.000 2.841 214 T HA 0.612 4.914 4.350 -0.080 0.000 0.285 214 T C -0.912 173.724 174.700 -0.106 0.000 0.991 214 T CA -0.417 61.626 62.100 -0.095 0.000 0.966 214 T CB 1.200 70.026 68.868 -0.071 0.000 0.962 214 T HN 0.280 nan 8.240 nan 0.000 0.438 215 L N 3.767 124.926 121.223 -0.107 0.000 2.356 215 L HA 0.779 5.071 4.340 -0.080 0.000 0.277 215 L C 0.199 177.004 176.870 -0.107 0.000 0.996 215 L CA -0.841 53.920 54.840 -0.131 0.000 0.822 215 L CB 2.073 44.042 42.059 -0.151 0.000 1.256 215 L HN 0.777 nan 8.230 nan 0.000 0.413 216 T N -2.513 111.969 114.554 -0.120 0.000 2.883 216 T HA 0.568 4.870 4.350 -0.080 0.000 0.301 216 T C -1.336 173.322 174.700 -0.070 0.000 1.158 216 T CA -0.788 61.289 62.100 -0.038 0.000 1.007 216 T CB 1.455 70.331 68.868 0.013 0.000 1.186 216 T HN 0.379 nan 8.240 nan 0.000 0.499 217 W N 0.730 122.113 121.300 0.139 0.000 2.570 217 W HA 0.633 5.245 4.660 -0.080 0.000 0.337 217 W C 0.262 176.892 176.519 0.184 0.000 1.067 217 W CA -0.588 56.874 57.345 0.196 0.000 1.229 217 W CB 1.707 31.272 29.460 0.175 0.000 1.355 217 W HN 0.637 nan 8.180 nan 0.000 0.555 218 Q N 2.163 122.285 119.800 0.536 0.000 2.377 218 Q HA 0.501 4.793 4.340 -0.080 0.000 0.271 218 Q C -0.787 175.347 176.000 0.224 0.000 1.077 218 Q CA -1.278 54.708 55.803 0.304 0.000 0.820 218 Q CB 2.959 31.836 28.738 0.232 0.000 1.347 218 Q HN 0.359 nan 8.270 nan 0.000 0.444 219 R N 1.781 122.294 120.500 0.021 0.000 2.393 219 R HA 0.140 4.432 4.340 -0.080 0.000 0.315 219 R C -1.015 175.193 176.300 -0.154 0.000 0.952 219 R CA -0.190 55.751 56.100 -0.266 0.000 0.842 219 R CB 0.710 30.764 30.300 -0.409 0.000 1.163 219 R HN 0.678 nan 8.270 nan 0.000 0.450 220 D N 3.532 123.840 120.400 -0.153 0.000 2.701 220 D HA -0.197 4.395 4.640 -0.080 0.000 0.235 220 D C 0.684 176.972 176.300 -0.019 0.000 1.155 220 D CA 1.873 55.832 54.000 -0.069 0.000 0.649 220 D CB -0.925 39.830 40.800 -0.075 0.000 1.050 220 D HN 1.085 nan 8.370 nan 0.000 0.425 221 G N -0.914 107.896 108.800 0.016 0.000 2.162 221 G HA2 -0.310 3.601 3.960 -0.080 0.000 0.260 221 G HA3 -0.310 3.601 3.960 -0.080 0.000 0.260 221 G C -0.018 174.881 174.900 -0.001 0.000 0.976 221 G CA 0.501 45.618 45.100 0.028 0.000 0.655 221 G HN 0.413 nan 8.290 nan 0.000 0.533 222 E N 0.799 120.998 120.200 -0.002 0.000 2.238 222 E HA 0.359 4.661 4.350 -0.080 0.000 0.267 222 E C -0.814 175.795 176.600 0.014 0.000 0.887 222 E CA -0.864 55.531 56.400 -0.008 0.000 0.769 222 E CB 1.220 30.915 29.700 -0.009 0.000 1.187 222 E HN 0.196 nan 8.360 nan 0.000 0.416 223 D N 1.944 122.348 120.400 0.006 0.000 2.493 223 D HA -0.011 4.580 4.640 -0.080 0.000 0.240 223 D C 0.079 176.423 176.300 0.073 0.000 1.142 223 D CA 0.681 54.703 54.000 0.037 0.000 0.872 223 D CB 0.516 41.323 40.800 0.012 0.000 1.173 223 D HN 0.208 nan 8.370 nan 0.000 0.467 224 Q N 0.884 120.766 119.800 0.137 0.000 2.327 224 Q HA 0.338 4.630 4.340 -0.080 0.000 0.270 224 Q C 0.184 176.278 176.000 0.157 0.000 1.022 224 Q CA -0.475 55.418 55.803 0.150 0.000 0.773 224 Q CB 1.176 30.044 28.738 0.217 0.000 1.251 224 Q HN 0.424 nan 8.270 nan 0.000 0.457 225 T N -0.160 114.455 114.554 0.101 0.000 2.999 225 T HA 0.190 4.491 4.350 -0.080 0.000 0.247 225 T C 0.453 175.189 174.700 0.059 0.000 1.012 225 T CA -0.068 62.083 62.100 0.086 0.000 1.048 225 T CB 0.074 68.976 68.868 0.056 0.000 1.020 225 T HN 0.556 nan 8.240 nan 0.000 0.478 226 Q N 1.810 121.637 119.800 0.046 0.000 2.361 226 Q HA 0.082 4.374 4.340 -0.080 0.000 0.276 226 Q C -0.269 175.736 176.000 0.008 0.000 1.022 226 Q CA 0.462 56.280 55.803 0.025 0.000 0.898 226 Q CB 0.214 28.967 28.738 0.024 0.000 1.246 226 Q HN 0.371 nan 8.270 nan 0.000 0.410 227 D N 0.515 120.909 120.400 -0.011 0.000 2.945 227 D HA -0.145 4.447 4.640 -0.080 0.000 0.225 227 D C -0.211 176.048 176.300 -0.068 0.000 1.158 227 D CA 1.552 55.524 54.000 -0.047 0.000 0.805 227 D CB -1.376 39.381 40.800 -0.072 0.000 1.098 227 D HN 0.712 nan 8.370 nan 0.000 0.426 228 T N -2.414 112.131 114.554 -0.014 0.000 2.940 228 T HA 0.634 4.936 4.350 -0.080 0.000 0.288 228 T C -0.378 174.357 174.700 0.058 0.000 1.033 228 T CA -0.770 61.344 62.100 0.024 0.000 1.033 228 T CB 3.434 72.371 68.868 0.115 0.000 1.079 228 T HN 0.126 nan 8.240 nan 0.000 0.496 229 E N 1.069 121.339 120.200 0.117 0.000 2.263 229 E HA 0.515 4.817 4.350 -0.080 0.000 0.268 229 E C -2.028 174.622 176.600 0.083 0.000 0.884 229 E CA -0.928 55.535 56.400 0.104 0.000 0.766 229 E CB 1.779 31.580 29.700 0.169 0.000 1.196 229 E HN 0.596 nan 8.360 nan 0.000 0.416 230 L N 6.240 127.420 121.223 -0.073 0.000 2.319 230 L HA 0.399 4.691 4.340 -0.080 0.000 0.281 230 L C -0.869 175.766 176.870 -0.392 0.000 1.005 230 L CA -0.728 53.996 54.840 -0.194 0.000 0.828 230 L CB 1.458 43.462 42.059 -0.090 0.000 1.227 230 L HN 0.405 nan 8.230 nan 0.000 0.415 231 V N 1.598 121.055 119.914 -0.762 0.000 2.953 231 V HA 0.441 4.513 4.120 -0.080 0.000 0.304 231 V C 0.402 176.254 176.094 -0.403 0.000 1.073 231 V CA -0.799 61.073 62.300 -0.712 0.000 1.064 231 V CB 1.065 32.216 31.823 -1.119 0.000 1.047 231 V HN 0.919 nan 8.190 nan 0.000 0.478 232 E N 1.476 121.515 120.200 -0.268 0.000 2.414 232 E HA 0.090 4.392 4.350 -0.080 0.000 0.263 232 E C -0.131 176.399 176.600 -0.116 0.000 1.000 232 E CA -0.327 55.981 56.400 -0.154 0.000 0.914 232 E CB 0.577 30.214 29.700 -0.104 0.000 0.948 232 E HN 0.879 nan 8.360 nan 0.000 0.444 233 T N 5.403 119.929 114.554 -0.046 0.000 2.908 233 T HA 0.056 4.358 4.350 -0.080 0.000 0.301 233 T C 0.097 174.852 174.700 0.093 0.000 1.019 233 T CA 0.205 62.340 62.100 0.059 0.000 1.152 233 T CB 0.086 69.005 68.868 0.086 0.000 0.966 233 T HN 0.451 nan 8.240 nan 0.000 0.540 234 R N 3.245 123.835 120.500 0.151 0.000 2.750 234 R HA 0.554 4.846 4.340 -0.080 0.000 0.281 234 R C -3.276 173.121 176.300 0.162 0.000 0.972 234 R CA -2.511 53.671 56.100 0.137 0.000 0.912 234 R CB 1.444 31.788 30.300 0.074 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.073 nan 4.420 nan 0.000 0.276 235 P C 0.076 177.270 177.300 -0.177 0.000 1.230 235 P CA -0.075 62.897 63.100 -0.213 0.000 0.776 235 P CB 1.557 33.163 31.700 -0.156 0.000 0.888 236 A N 3.373 126.032 122.820 -0.267 0.000 2.014 236 A HA 0.227 4.499 4.320 -0.080 0.000 0.218 236 A C 1.703 179.216 177.584 -0.120 0.000 1.163 236 A CA 1.563 53.515 52.037 -0.141 0.000 0.652 236 A CB -1.285 17.633 19.000 -0.138 0.000 0.808 236 A HN 0.698 nan 8.150 nan 0.000 0.449 237 G N -0.329 108.371 108.800 -0.167 0.000 2.179 237 G HA2 -0.235 3.677 3.960 -0.080 0.000 0.220 237 G HA3 -0.235 3.677 3.960 -0.080 0.000 0.220 237 G C 0.255 175.091 174.900 -0.106 0.000 0.990 237 G CA 0.796 45.827 45.100 -0.115 0.000 0.646 237 G HN 0.857 nan 8.290 nan 0.000 0.517 238 D N -0.380 119.945 120.400 -0.124 0.000 2.462 238 D HA 0.450 5.042 4.640 -0.080 0.000 0.221 238 D C 1.631 177.868 176.300 -0.105 0.000 1.173 238 D CA 0.482 54.426 54.000 -0.094 0.000 0.831 238 D CB -0.241 40.517 40.800 -0.069 0.000 1.001 238 D HN 1.529 nan 8.370 nan 0.000 0.499 239 G N 0.167 108.873 108.800 -0.158 0.000 2.213 239 G HA2 -0.264 3.648 3.960 -0.080 0.000 0.236 239 G HA3 -0.264 3.648 3.960 -0.080 0.000 0.236 239 G C 0.552 175.342 174.900 -0.183 0.000 0.991 239 G CA 0.409 45.432 45.100 -0.129 0.000 0.629 239 G HN 0.805 nan 8.290 nan 0.000 0.517 240 T N -1.406 112.986 114.554 -0.269 0.000 2.910 240 T HA 0.805 5.107 4.350 -0.080 0.000 0.279 240 T C -0.134 174.136 174.700 -0.716 0.000 0.989 240 T CA -0.677 61.278 62.100 -0.241 0.000 0.968 240 T CB 2.067 70.882 68.868 -0.089 0.000 1.135 240 T HN 0.422 nan 8.240 nan 0.000 0.562 241 F N -0.413 119.265 119.950 -0.453 0.000 2.611 241 F HA 0.615 5.098 4.527 -0.074 0.000 0.324 241 F C 0.307 175.546 175.800 -0.936 0.000 1.061 241 F CA -0.985 56.617 58.000 -0.664 0.000 0.954 241 F CB 2.411 40.981 39.000 -0.716 0.000 1.301 241 F HN 0.572 nan 8.300 nan 0.000 0.482 242 Q N 1.028 120.708 119.800 -0.199 0.000 2.421 242 Q HA 0.654 4.946 4.340 -0.080 0.000 0.280 242 Q C -1.449 174.766 176.000 0.359 0.000 1.085 242 Q CA -1.305 54.599 55.803 0.169 0.000 0.807 242 Q CB 3.837 32.725 28.738 0.249 0.000 1.405 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.268 121.936 120.400 0.446 0.000 2.587 243 K HA 0.483 4.755 4.320 -0.080 0.000 0.276 243 K C -1.987 174.652 176.600 0.065 0.000 0.956 243 K CA -0.610 55.770 56.287 0.155 0.000 0.857 243 K CB 1.931 34.534 32.500 0.172 0.000 1.431 243 K HN 0.755 nan 8.250 nan 0.000 0.420 244 W N 1.434 122.592 121.300 -0.236 0.000 3.062 244 W HA 0.722 5.334 4.660 -0.080 0.000 0.336 244 W C -1.884 174.485 176.519 -0.250 0.000 1.224 244 W CA -0.976 56.113 57.345 -0.426 0.000 1.159 244 W CB 0.856 29.668 29.460 -1.081 0.000 1.454 244 W HN 0.314 nan 8.180 nan 0.000 0.569 245 V N 1.632 121.714 119.914 0.281 0.000 2.760 245 V HA 0.855 4.926 4.120 -0.080 0.000 0.309 245 V C -0.941 175.543 176.094 0.649 0.000 1.077 245 V CA -0.485 62.041 62.300 0.377 0.000 0.910 245 V CB 1.447 33.371 31.823 0.168 0.000 1.008 245 V HN 0.995 nan 8.190 nan 0.000 0.424 246 A N 4.759 127.950 122.820 0.617 0.000 2.413 246 A HA 0.941 5.213 4.320 -0.080 0.000 0.307 246 A C -1.265 176.332 177.584 0.021 0.000 1.087 246 A CA -0.523 51.715 52.037 0.336 0.000 0.750 246 A CB 2.110 21.186 19.000 0.127 0.000 1.296 246 A HN 1.562 nan 8.150 nan 0.000 0.423 247 V N 1.871 121.514 119.914 -0.452 0.000 2.789 247 V HA 0.626 4.697 4.120 -0.080 0.000 0.311 247 V C -1.038 174.714 176.094 -0.571 0.000 1.073 247 V CA -0.489 61.410 62.300 -0.667 0.000 0.921 247 V CB 2.141 33.209 31.823 -1.259 0.000 1.009 247 V HN 0.815 nan 8.190 nan 0.000 0.426 248 V N 6.720 126.381 119.914 -0.422 0.000 2.439 248 V HA 0.670 4.742 4.120 -0.080 0.000 0.282 248 V C -0.057 175.781 176.094 -0.427 0.000 1.039 248 V CA 0.022 62.101 62.300 -0.368 0.000 0.913 248 V CB 1.431 33.116 31.823 -0.229 0.000 0.983 248 V HN 0.958 nan 8.190 nan 0.000 0.460 249 V N 3.370 123.018 119.914 -0.443 0.000 3.007 249 V HA 0.752 4.824 4.120 -0.080 0.000 0.311 249 V C -2.982 172.987 176.094 -0.207 0.000 1.120 249 V CA -2.895 59.148 62.300 -0.428 0.000 0.980 249 V CB 2.241 33.594 31.823 -0.784 0.000 1.033 249 V HN 0.640 nan 8.190 nan 0.000 0.429 250 P HA 0.284 nan 4.420 nan 0.000 0.271 250 P C -0.152 177.147 177.300 -0.000 0.000 1.216 250 P CA 0.285 63.382 63.100 -0.006 0.000 0.771 250 P CB 0.537 32.270 31.700 0.056 0.000 0.864 251 S N 2.266 117.969 115.700 0.005 0.000 2.546 251 S HA 0.320 4.742 4.470 -0.080 0.000 0.290 251 S C 1.591 176.231 174.600 0.067 0.000 1.290 251 S CA 0.889 59.111 58.200 0.037 0.000 1.069 251 S CB -0.415 62.812 63.200 0.046 0.000 0.846 251 S HN 0.925 nan 8.310 nan 0.000 0.495 252 G N 2.161 111.013 108.800 0.086 0.000 2.213 252 G HA2 -0.199 3.713 3.960 -0.080 0.000 0.236 252 G HA3 -0.199 3.713 3.960 -0.080 0.000 0.236 252 G C 0.450 175.417 174.900 0.112 0.000 0.991 252 G CA -0.152 45.004 45.100 0.093 0.000 0.629 252 G HN 0.581 nan 8.290 nan 0.000 0.517 253 Q N 0.001 119.878 119.800 0.128 0.000 2.198 253 Q HA 0.299 4.591 4.340 -0.080 0.000 0.209 253 Q C 1.672 177.839 176.000 0.279 0.000 0.848 253 Q CA 0.449 56.362 55.803 0.182 0.000 0.974 253 Q CB 0.556 29.413 28.738 0.200 0.000 1.115 253 Q HN 0.627 nan 8.270 nan 0.000 0.494 254 E N 0.954 121.287 120.200 0.222 0.000 2.187 254 E HA -0.237 4.065 4.350 -0.080 0.000 0.199 254 E C 1.405 178.229 176.600 0.374 0.000 1.004 254 E CA 1.405 57.962 56.400 0.261 0.000 0.813 254 E CB 0.081 29.938 29.700 0.261 0.000 0.736 254 E HN 0.308 nan 8.360 nan 0.000 0.468 255 Q N -0.186 119.785 119.800 0.286 0.000 2.369 255 Q HA 0.016 4.308 4.340 -0.080 0.000 0.206 255 Q C 1.530 177.636 176.000 0.176 0.000 0.963 255 Q CA 0.737 56.674 55.803 0.223 0.000 0.894 255 Q CB -0.004 28.824 28.738 0.150 0.000 0.965 255 Q HN 0.208 nan 8.270 nan 0.000 0.475 256 R N -0.672 119.918 120.500 0.149 0.000 2.235 256 R HA 0.017 4.309 4.340 -0.080 0.000 0.213 256 R C -0.200 176.002 176.300 -0.164 0.000 1.059 256 R CA 0.458 56.515 56.100 -0.073 0.000 0.997 256 R CB 0.160 30.293 30.300 -0.280 0.000 0.884 256 R HN 0.258 nan 8.270 nan 0.000 0.462 257 Y N 0.594 120.990 120.300 0.159 0.000 2.328 257 Y HA 0.208 4.710 4.550 -0.080 0.000 0.337 257 Y C 0.436 176.572 175.900 0.392 0.000 1.008 257 Y CA -0.701 57.547 58.100 0.247 0.000 1.129 257 Y CB 1.784 40.296 38.460 0.086 0.000 1.185 257 Y HN -0.115 nan 8.280 nan 0.000 0.476 258 T N -0.507 114.374 114.554 0.545 0.000 2.876 258 T HA 0.477 4.779 4.350 -0.080 0.000 0.289 258 T C -0.873 173.892 174.700 0.108 0.000 1.014 258 T CA -0.868 61.404 62.100 0.287 0.000 0.986 258 T CB 1.259 70.172 68.868 0.075 0.000 1.021 258 T HN 0.750 nan 8.240 nan 0.000 0.458 259 c N 3.084 121.459 118.600 -0.375 0.000 2.341 259 c HA 0.744 5.266 4.570 -0.080 0.000 0.338 259 c C -0.810 172.921 174.090 -0.598 0.000 1.257 259 c CA -0.235 55.647 56.329 -0.745 0.000 1.883 259 c CB -0.867 41.033 42.510 -1.017 0.000 2.334 259 c HN 1.047 nan 8.230 nan 0.000 0.524 260 H N 2.652 121.561 119.070 -0.269 0.000 2.609 260 H HA 0.598 5.106 4.556 -0.081 0.000 0.344 260 H C -0.653 174.583 175.328 -0.153 0.000 1.040 260 H CA -0.378 55.581 56.048 -0.147 0.000 1.216 260 H CB 1.659 31.368 29.762 -0.088 0.000 1.529 260 H HN 0.501 nan 8.280 nan 0.000 0.519 261 V N 3.914 123.810 119.914 -0.030 0.000 2.448 261 V HA 0.325 4.396 4.120 -0.080 0.000 0.295 261 V C -0.422 175.654 176.094 -0.029 0.000 1.025 261 V CA -0.795 61.465 62.300 -0.066 0.000 0.859 261 V CB 1.527 33.295 31.823 -0.092 0.000 0.988 261 V HN 0.754 nan 8.190 nan 0.000 0.431 262 Q N 4.078 123.854 119.800 -0.040 0.000 2.331 262 Q HA 0.604 4.896 4.340 -0.080 0.000 0.267 262 Q C -1.090 174.912 176.000 0.004 0.000 1.006 262 Q CA -0.559 55.233 55.803 -0.018 0.000 0.818 262 Q CB 2.596 31.315 28.738 -0.032 0.000 1.276 262 Q HN 0.828 nan 8.270 nan 0.000 0.450 263 H N 1.338 120.353 119.070 -0.093 0.000 3.079 263 H HA 0.025 4.531 4.556 -0.082 0.000 0.356 263 H C 0.006 175.310 175.328 -0.039 0.000 1.221 263 H CA -0.180 55.810 56.048 -0.096 0.000 1.185 263 H CB 1.715 31.399 29.762 -0.130 0.000 1.882 263 H HN 0.900 nan 8.280 nan 0.000 0.543 264 E N 1.780 121.679 120.200 -0.502 0.000 2.333 264 E HA -0.068 4.234 4.350 -0.080 0.000 0.198 264 E C 1.272 177.856 176.600 -0.026 0.000 1.007 264 E CA 1.028 57.287 56.400 -0.235 0.000 0.845 264 E CB -0.009 29.537 29.700 -0.257 0.000 0.766 264 E HN 0.638 nan 8.360 nan 0.000 0.507 265 G N 1.174 110.092 108.800 0.196 0.000 2.920 265 G HA2 0.114 4.026 3.960 -0.080 0.000 0.208 265 G HA3 0.114 4.026 3.960 -0.080 0.000 0.208 265 G C 0.479 175.497 174.900 0.196 0.000 1.159 265 G CA -0.203 45.073 45.100 0.294 0.000 0.784 265 G HN 0.064 nan 8.290 nan 0.000 0.535 266 L N 0.535 121.853 121.223 0.158 0.000 2.298 266 L HA 0.319 4.611 4.340 -0.080 0.000 0.284 266 L C -1.581 175.322 176.870 0.055 0.000 1.013 266 L CA -1.927 52.968 54.840 0.092 0.000 0.824 266 L CB 2.517 44.624 42.059 0.080 0.000 1.221 266 L HN -0.122 nan 8.230 nan 0.000 0.418 267 P HA -0.120 nan 4.420 nan 0.000 0.217 267 P C -0.762 176.551 177.300 0.021 0.000 1.150 267 P CA 1.262 64.380 63.100 0.030 0.000 0.832 267 P CB 0.185 31.902 31.700 0.030 0.000 0.787 268 K N -1.556 118.859 120.400 0.024 0.000 2.426 268 K HA 0.511 4.783 4.320 -0.080 0.000 0.251 268 K C -2.856 173.759 176.600 0.025 0.000 0.941 268 K CA -2.785 53.514 56.287 0.021 0.000 0.808 268 K CB -0.516 31.996 32.500 0.020 0.000 1.265 268 K HN -0.243 nan 8.250 nan 0.000 0.432 269 P HA -0.033 nan 4.420 nan 0.000 0.268 269 P C -0.872 176.447 177.300 0.032 0.000 1.208 269 P CA -0.463 62.655 63.100 0.030 0.000 0.777 269 P CB 0.410 32.134 31.700 0.039 0.000 0.875 270 L N 2.053 123.284 121.223 0.015 0.000 2.344 270 L HA 0.593 4.885 4.340 -0.080 0.000 0.272 270 L C -0.388 176.450 176.870 -0.054 0.000 1.035 270 L CA 0.172 55.007 54.840 -0.008 0.000 0.807 270 L CB 1.604 43.655 42.059 -0.013 0.000 1.237 270 L HN 0.296 nan 8.230 nan 0.000 0.442 271 T N 4.908 119.410 114.554 -0.087 0.000 2.841 271 T HA 0.743 5.044 4.350 -0.080 0.000 0.283 271 T C -0.844 173.768 174.700 -0.147 0.000 1.000 271 T CA -0.270 61.701 62.100 -0.215 0.000 0.977 271 T CB 1.278 70.033 68.868 -0.188 0.000 0.979 271 T HN 0.412 nan 8.240 nan 0.000 0.446 272 L N 2.649 123.761 121.223 -0.184 0.000 2.354 272 L HA 0.740 5.031 4.340 -0.080 0.000 0.264 272 L C 0.059 176.935 176.870 0.010 0.000 1.008 272 L CA -0.745 54.059 54.840 -0.060 0.000 0.819 272 L CB 1.960 43.998 42.059 -0.035 0.000 1.339 272 L HN 0.498 nan 8.230 nan 0.000 0.420 273 R N 0.047 120.608 120.500 0.102 0.000 2.808 273 R HA 0.365 4.657 4.340 -0.080 0.000 0.272 273 R C -1.432 175.037 176.300 0.282 0.000 0.995 273 R CA -0.731 55.490 56.100 0.202 0.000 0.917 273 R CB 2.081 32.462 30.300 0.135 0.000 1.217 273 R HN 0.636 nan 8.270 nan 0.000 0.471 274 W N 3.071 124.463 121.300 0.153 0.000 2.161 274 W HA 0.080 4.691 4.660 -0.081 0.000 0.344 274 W C -0.355 176.206 176.519 0.069 0.000 1.262 274 W CA 0.870 58.288 57.345 0.122 0.000 1.270 274 W CB 0.705 30.248 29.460 0.139 0.000 1.126 274 W HN 0.570 nan 8.180 nan 0.000 0.598 275 E N 0.000 119.544 120.200 -1.094 0.000 2.725 275 E HA 0.000 4.302 4.350 -0.080 0.000 0.291 275 E CA 0.000 55.911 56.400 -0.815 0.000 0.976 275 E CB 0.000 29.427 29.700 -0.455 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440