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 1hh4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCPP PVKKRKRKC 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 Q N 0.309 120.124 119.800 0.024 0.000 2.241 2 Q HA 0.703 5.043 4.340 -0.000 0.000 0.254 2 Q C -1.006 175.017 176.000 0.038 0.000 0.917 2 Q CA -0.653 55.168 55.803 0.030 0.000 0.919 2 Q CB 1.240 29.997 28.738 0.032 0.000 1.237 2 Q HN 0.543 nan 8.270 nan 0.000 0.434 3 A N 5.687 128.533 122.820 0.042 0.000 2.252 3 A HA 0.495 4.815 4.320 -0.000 0.000 0.309 3 A C -0.662 176.963 177.584 0.068 0.000 1.285 3 A CA -0.470 51.601 52.037 0.056 0.000 0.900 3 A CB 0.128 19.162 19.000 0.056 0.000 1.157 3 A HN 0.778 nan 8.150 nan 0.000 0.536 4 I N 2.890 123.510 120.570 0.085 0.000 2.382 4 I HA 0.259 4.428 4.170 -0.000 0.000 0.285 4 I C 0.168 176.363 176.117 0.131 0.000 1.007 4 I CA -0.453 60.903 61.300 0.094 0.000 1.142 4 I CB 1.748 39.804 38.000 0.093 0.000 1.289 4 I HN 0.674 nan 8.210 nan 0.000 0.453 5 K N 6.133 126.606 120.400 0.122 0.000 2.276 5 K HA 0.371 4.690 4.320 -0.000 0.000 0.285 5 K C -1.123 175.559 176.600 0.137 0.000 1.062 5 K CA -0.297 56.084 56.287 0.155 0.000 0.918 5 K CB 1.222 33.766 32.500 0.074 0.000 1.055 5 K HN 0.668 nan 8.250 nan 0.000 0.477 6 C N 5.543 124.982 119.300 0.231 0.000 2.345 6 C HA 0.573 5.033 4.460 -0.000 0.000 0.323 6 C C -0.764 174.376 174.990 0.251 0.000 1.276 6 C CA -0.524 58.623 59.018 0.214 0.000 1.543 6 C CB 0.263 28.162 27.740 0.264 0.000 2.211 6 C HN 0.625 nan 8.230 nan 0.000 0.493 7 V N 6.534 126.546 119.914 0.163 0.000 2.547 7 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 7 V C -0.229 175.971 176.094 0.176 0.000 1.040 7 V CA -0.511 61.899 62.300 0.183 0.000 0.913 7 V CB 1.664 33.573 31.823 0.143 0.000 0.992 7 V HN 0.668 nan 8.190 nan 0.000 0.449 8 V N 5.200 125.218 119.914 0.173 0.000 2.334 8 V HA 0.572 4.692 4.120 -0.000 0.000 0.281 8 V C -0.059 176.053 176.094 0.031 0.000 1.016 8 V CA -0.455 61.901 62.300 0.093 0.000 0.832 8 V CB 1.445 33.328 31.823 0.099 0.000 0.999 8 V HN 0.780 nan 8.190 nan 0.000 0.439 9 V N 1.986 121.877 119.914 -0.038 0.000 3.019 9 V HA 1.165 5.284 4.120 -0.000 0.000 0.317 9 V C 0.153 175.921 176.094 -0.542 0.000 1.094 9 V CA -0.158 61.997 62.300 -0.242 0.000 1.000 9 V CB 1.635 33.419 31.823 -0.065 0.000 1.060 9 V HN 1.367 nan 8.190 nan 0.000 0.443 10 G N 0.479 108.555 108.800 -1.207 0.000 2.350 10 G HA2 0.273 4.233 3.960 -0.000 0.000 0.305 10 G HA3 0.273 4.233 3.960 -0.000 0.000 0.305 10 G C -1.646 172.784 174.900 -0.785 0.000 1.479 10 G CA -0.719 43.694 45.100 -1.146 0.000 0.949 10 G HN 0.865 nan 8.290 nan 0.000 0.651 11 D N -0.157 120.152 120.400 -0.152 0.000 2.378 11 D HA 0.429 5.069 4.640 -0.000 0.000 0.238 11 D C 1.335 177.701 176.300 0.109 0.000 1.180 11 D CA 1.165 55.301 54.000 0.228 0.000 0.895 11 D CB 0.827 41.823 40.800 0.326 0.000 1.192 11 D HN 0.735 nan 8.370 nan 0.000 0.438 12 G N -0.612 108.285 108.800 0.162 0.000 2.491 12 G HA2 0.344 4.304 3.960 -0.000 0.000 0.238 12 G HA3 0.344 4.304 3.960 -0.000 0.000 0.238 12 G C 0.749 175.707 174.900 0.098 0.000 1.277 12 G CA 0.292 45.462 45.100 0.117 0.000 0.851 12 G HN 0.805 nan 8.290 nan 0.000 0.573 13 A N -0.165 122.701 122.820 0.077 0.000 3.172 13 A HA -0.224 4.096 4.320 -0.000 0.000 0.263 13 A C 1.919 179.539 177.584 0.060 0.000 1.215 13 A CA 2.248 54.327 52.037 0.071 0.000 1.065 13 A CB -2.266 16.780 19.000 0.076 0.000 1.148 13 A HN 2.171 nan 8.150 nan 0.000 0.904 14 V N -3.631 116.312 119.914 0.050 0.000 2.719 14 V HA 0.476 4.596 4.120 -0.000 0.000 0.252 14 V C 1.962 178.054 176.094 -0.003 0.000 1.065 14 V CA 1.592 63.910 62.300 0.029 0.000 1.086 14 V CB -0.354 31.485 31.823 0.026 0.000 0.700 14 V HN 2.525 nan 8.190 nan 0.000 0.467 15 G N 0.187 108.994 108.800 0.011 0.000 2.155 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.135 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.135 15 G C 0.448 175.350 174.900 0.004 0.000 1.023 15 G CA 0.223 45.332 45.100 0.015 0.000 0.688 15 G HN 0.466 nan 8.290 nan 0.000 0.499 16 K N -0.360 120.039 120.400 -0.001 0.000 2.097 16 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 16 K C 2.509 179.116 176.600 0.010 0.000 1.049 16 K CA 1.799 58.083 56.287 -0.005 0.000 0.933 16 K CB -0.170 32.323 32.500 -0.012 0.000 0.717 16 K HN 0.348 nan 8.250 nan 0.000 0.442 17 T N 0.981 115.557 114.554 0.037 0.000 2.698 17 T HA -0.124 4.226 4.350 -0.000 0.000 0.260 17 T C 2.088 176.795 174.700 0.011 0.000 1.044 17 T CA 1.088 63.218 62.100 0.050 0.000 1.149 17 T CB -0.432 68.494 68.868 0.096 0.000 0.864 17 T HN 0.274 nan 8.240 nan 0.000 0.419 18 C N 1.379 120.728 119.300 0.082 0.000 2.399 18 C HA 0.030 4.490 4.460 -0.000 0.000 0.296 18 C C 2.551 177.600 174.990 0.098 0.000 1.415 18 C CA 0.168 59.287 59.018 0.170 0.000 1.798 18 C CB -1.641 26.323 27.740 0.373 0.000 1.802 18 C HN 0.464 nan 8.230 nan 0.000 0.549 19 L N -0.217 121.015 121.223 0.015 0.000 2.102 19 L HA 0.049 4.389 4.340 -0.000 0.000 0.202 19 L C 2.227 179.066 176.870 -0.052 0.000 1.076 19 L CA 1.757 56.602 54.840 0.009 0.000 0.761 19 L CB -0.473 41.595 42.059 0.015 0.000 0.921 19 L HN 0.081 nan 8.230 nan 0.000 0.444 20 L N -0.315 120.764 121.223 -0.240 0.000 2.201 20 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 20 L C 2.426 178.830 176.870 -0.778 0.000 1.105 20 L CA 1.608 56.059 54.840 -0.649 0.000 0.775 20 L CB -0.926 40.406 42.059 -1.213 0.000 0.913 20 L HN 0.357 nan 8.230 nan 0.000 0.440 21 I N -1.325 118.975 120.570 -0.450 0.000 2.296 21 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 21 I C 2.539 178.600 176.117 -0.093 0.000 1.087 21 I CA 0.885 62.058 61.300 -0.212 0.000 1.393 21 I CB -0.264 37.718 38.000 -0.029 0.000 1.093 21 I HN 0.124 nan 8.210 nan 0.000 0.421 22 S N -0.194 115.513 115.700 0.012 0.000 2.493 22 S HA -0.228 4.242 4.470 -0.000 0.000 0.243 22 S C 1.851 176.480 174.600 0.048 0.000 0.991 22 S CA 1.244 59.490 58.200 0.077 0.000 0.957 22 S CB -0.279 62.996 63.200 0.125 0.000 0.756 22 S HN 0.525 nan 8.310 nan 0.000 0.521 23 Y N 1.520 121.720 120.300 -0.166 0.000 2.464 23 Y HA 0.130 4.680 4.550 -0.000 0.000 0.288 23 Y C 2.543 178.315 175.900 -0.213 0.000 1.133 23 Y CA 1.587 59.566 58.100 -0.202 0.000 1.223 23 Y CB -0.657 37.588 38.460 -0.358 0.000 1.187 23 Y HN 0.377 nan 8.280 nan 0.000 0.539 24 T N -3.049 111.254 114.554 -0.418 0.000 3.014 24 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 24 T C 1.551 176.099 174.700 -0.253 0.000 1.078 24 T CA 1.368 63.200 62.100 -0.446 0.000 1.135 24 T CB -0.823 67.672 68.868 -0.622 0.000 0.895 24 T HN 0.417 nan 8.240 nan 0.000 0.480 25 T N -1.273 113.173 114.554 -0.179 0.000 3.054 25 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 25 T C 0.879 175.534 174.700 -0.074 0.000 1.035 25 T CA -0.040 62.000 62.100 -0.099 0.000 0.941 25 T CB -0.386 68.445 68.868 -0.062 0.000 1.026 25 T HN 0.318 nan 8.240 nan 0.000 0.533 26 N N 0.999 119.647 118.700 -0.087 0.000 2.778 26 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 26 N C -0.035 175.474 175.510 -0.002 0.000 1.069 26 N CA 1.139 54.162 53.050 -0.045 0.000 0.831 26 N CB -1.507 36.953 38.487 -0.045 0.000 1.142 26 N HN 0.945 nan 8.380 nan 0.000 0.573 27 A N -0.542 122.286 122.820 0.014 0.000 2.606 27 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 27 A C -1.410 176.247 177.584 0.122 0.000 1.082 27 A CA -0.673 51.398 52.037 0.058 0.000 0.685 27 A CB 1.337 20.352 19.000 0.025 0.000 1.284 27 A HN 0.129 nan 8.150 nan 0.000 0.408 28 F N 1.847 121.783 119.950 -0.024 0.000 2.495 28 F HA 0.778 5.305 4.527 -0.000 0.000 0.327 28 F C -2.293 173.498 175.800 -0.015 0.000 1.103 28 F CA -1.934 56.054 58.000 -0.021 0.000 0.949 28 F CB 1.420 40.409 39.000 -0.017 0.000 1.142 28 F HN 0.454 nan 8.300 nan 0.000 0.457 29 P HA 0.502 nan 4.420 nan 0.000 0.274 29 P C -0.191 176.522 177.300 -0.979 0.000 1.256 29 P CA -0.233 62.427 63.100 -0.733 0.000 0.795 29 P CB 1.254 32.664 31.700 -0.484 0.000 1.038 30 G N -0.670 107.864 108.800 -0.444 0.000 2.645 30 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.210 30 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.210 30 G C 1.120 175.938 174.900 -0.137 0.000 1.304 30 G CA 0.451 45.399 45.100 -0.253 0.000 0.556 30 G HN 0.553 nan 8.290 nan 0.000 1.003 31 E N 0.095 120.227 120.200 -0.113 0.000 2.038 31 E HA 0.216 4.566 4.350 -0.000 0.000 0.190 31 E C 0.897 177.455 176.600 -0.069 0.000 0.967 31 E CA 0.742 57.101 56.400 -0.068 0.000 0.816 31 E CB -0.449 29.220 29.700 -0.052 0.000 0.784 31 E HN 0.387 nan 8.360 nan 0.000 0.456 32 Y N 0.906 121.156 120.300 -0.084 0.000 2.341 32 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 32 Y C -0.149 175.700 175.900 -0.086 0.000 0.997 32 Y CA -0.978 57.080 58.100 -0.069 0.000 1.149 32 Y CB 0.337 38.763 38.460 -0.057 0.000 1.171 32 Y HN 0.165 nan 8.280 nan 0.000 0.494 33 I N 7.506 128.042 120.570 -0.057 0.000 2.500 33 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 33 I C -2.327 173.786 176.117 -0.007 0.000 1.063 33 I CA -2.139 59.136 61.300 -0.042 0.000 1.062 33 I CB 2.420 40.400 38.000 -0.033 0.000 1.223 33 I HN 0.722 nan 8.210 nan 0.000 0.435 34 P HA 0.220 nan 4.420 nan 0.000 0.275 34 P C 0.590 177.906 177.300 0.027 0.000 1.228 34 P CA -0.192 62.912 63.100 0.007 0.000 0.786 34 P CB 1.193 32.890 31.700 -0.005 0.000 0.927 35 T N 0.557 115.122 114.554 0.020 0.000 2.607 35 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 35 T C 0.950 175.672 174.700 0.037 0.000 1.049 35 T CA 1.058 63.176 62.100 0.030 0.000 1.162 35 T CB -0.249 68.630 68.868 0.018 0.000 0.863 35 T HN 0.282 nan 8.240 nan 0.000 0.424 36 V N 1.646 121.572 119.914 0.020 0.000 2.487 36 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 36 V C -0.326 175.805 176.094 0.062 0.000 1.028 36 V CA -1.323 61.002 62.300 0.043 0.000 0.860 36 V CB 1.516 33.337 31.823 -0.003 0.000 0.991 36 V HN 0.364 nan 8.190 nan 0.000 0.427 37 F N 3.337 123.268 119.950 -0.031 0.000 2.587 37 F HA 0.178 4.705 4.527 -0.000 0.000 0.327 37 F C 0.622 176.382 175.800 -0.066 0.000 1.232 37 F CA 0.220 58.190 58.000 -0.051 0.000 1.353 37 F CB 0.445 39.420 39.000 -0.041 0.000 1.156 37 F HN 0.580 nan 8.300 nan 0.000 0.599 38 D N 1.376 121.074 120.400 -1.170 0.000 2.253 38 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 38 D C -0.573 175.370 176.300 -0.595 0.000 1.049 38 D CA -0.239 53.307 54.000 -0.757 0.000 0.929 38 D CB 0.428 40.830 40.800 -0.663 0.000 1.176 38 D HN 0.523 nan 8.370 nan 0.000 0.437 39 N N 2.119 120.564 118.700 -0.425 0.000 2.380 39 N HA -0.073 4.667 4.740 -0.000 0.000 0.292 39 N C -0.962 174.368 175.510 -0.301 0.000 1.302 39 N CA 0.047 52.784 53.050 -0.522 0.000 1.007 39 N CB 0.153 38.235 38.487 -0.674 0.000 1.408 39 N HN 0.340 nan 8.380 nan 0.000 0.487 40 Y N 2.222 122.360 120.300 -0.269 0.000 2.612 40 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 40 Y C -0.201 175.676 175.900 -0.038 0.000 1.227 40 Y CA -0.707 57.349 58.100 -0.073 0.000 1.356 40 Y CB 1.267 39.889 38.460 0.271 0.000 1.534 40 Y HN 0.396 nan 8.280 nan 0.000 0.576 41 S N 0.873 116.152 115.700 -0.702 0.000 2.354 41 S HA 0.642 5.112 4.470 -0.000 0.000 0.306 41 S C -1.612 172.502 174.600 -0.810 0.000 0.900 41 S CA -0.474 57.440 58.200 -0.476 0.000 0.921 41 S CB -0.446 62.611 63.200 -0.237 0.000 1.209 41 S HN 1.120 nan 8.310 nan 0.000 0.433 42 A N 3.239 125.753 122.820 -0.510 0.000 2.325 42 A HA 0.819 5.138 4.320 -0.000 0.000 0.333 42 A C -0.149 177.378 177.584 -0.096 0.000 1.155 42 A CA -0.936 50.919 52.037 -0.304 0.000 0.814 42 A CB 0.659 19.688 19.000 0.048 0.000 1.206 42 A HN 0.791 nan 8.150 nan 0.000 0.482 43 N N 0.920 119.574 118.700 -0.076 0.000 2.422 43 N HA 0.434 5.173 4.740 -0.000 0.000 0.264 43 N C -0.722 174.790 175.510 0.003 0.000 1.063 43 N CA 0.094 53.127 53.050 -0.029 0.000 0.959 43 N CB 1.508 39.975 38.487 -0.034 0.000 1.087 43 N HN 0.339 nan 8.380 nan 0.000 0.483 44 V N 2.098 122.033 119.914 0.035 0.000 3.074 44 V HA 0.526 4.646 4.120 -0.000 0.000 0.314 44 V C 0.084 176.209 176.094 0.052 0.000 1.117 44 V CA -0.996 61.340 62.300 0.060 0.000 1.014 44 V CB 2.190 34.087 31.823 0.123 0.000 1.057 44 V HN 0.602 nan 8.190 nan 0.000 0.438 45 M N 1.354 120.986 119.600 0.052 0.000 1.998 45 M HA 0.673 5.153 4.480 -0.000 0.000 0.289 45 M C -1.565 174.765 176.300 0.051 0.000 0.886 45 M CA -0.400 54.926 55.300 0.043 0.000 0.853 45 M CB 1.231 33.849 32.600 0.030 0.000 1.462 45 M HN 0.210 nan 8.290 nan 0.000 0.375 46 V N 2.648 122.596 119.914 0.057 0.000 2.407 46 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 46 V C 0.433 176.553 176.094 0.043 0.000 1.037 46 V CA 0.036 62.370 62.300 0.057 0.000 0.900 46 V CB 1.193 33.058 31.823 0.070 0.000 0.983 46 V HN 0.966 nan 8.190 nan 0.000 0.459 47 D N 3.830 124.252 120.400 0.038 0.000 2.945 47 D HA -0.192 4.448 4.640 -0.000 0.000 0.225 47 D C 1.136 177.452 176.300 0.026 0.000 1.158 47 D CA 1.532 55.550 54.000 0.030 0.000 0.805 47 D CB -1.041 39.777 40.800 0.029 0.000 1.098 47 D HN 1.469 nan 8.370 nan 0.000 0.426 48 G N -0.487 108.329 108.800 0.026 0.000 2.171 48 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.238 48 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.238 48 G C -0.052 174.861 174.900 0.022 0.000 1.039 48 G CA 0.498 45.611 45.100 0.022 0.000 0.759 48 G HN 0.294 nan 8.290 nan 0.000 0.501 49 K N -0.055 120.361 120.400 0.026 0.000 2.543 49 K HA 0.474 4.793 4.320 -0.000 0.000 0.255 49 K C -2.994 173.624 176.600 0.030 0.000 0.934 49 K CA -1.576 54.727 56.287 0.025 0.000 0.810 49 K CB 3.448 35.964 32.500 0.026 0.000 1.315 49 K HN 0.093 nan 8.250 nan 0.000 0.433 50 P HA 0.378 nan 4.420 nan 0.000 0.284 50 P C -0.611 176.708 177.300 0.031 0.000 1.258 50 P CA -0.655 62.461 63.100 0.027 0.000 0.824 50 P CB 1.375 33.085 31.700 0.017 0.000 1.038 51 V N -1.118 118.818 119.914 0.038 0.000 2.971 51 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 51 V C -0.517 175.600 176.094 0.038 0.000 1.130 51 V CA -0.888 61.438 62.300 0.044 0.000 0.964 51 V CB 2.119 33.980 31.823 0.063 0.000 1.029 51 V HN 0.590 nan 8.190 nan 0.000 0.427 52 N N 3.066 121.786 118.700 0.033 0.000 3.083 52 N HA 0.241 4.981 4.740 -0.000 0.000 0.260 52 N C -0.590 174.946 175.510 0.043 0.000 1.163 52 N CA -0.508 52.551 53.050 0.015 0.000 1.060 52 N CB 0.661 39.152 38.487 0.007 0.000 1.345 52 N HN 0.788 nan 8.380 nan 0.000 0.515 53 L N 2.365 123.626 121.223 0.063 0.000 2.534 53 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 53 L C 0.623 177.564 176.870 0.119 0.000 1.178 53 L CA 0.290 55.203 54.840 0.122 0.000 0.907 53 L CB 0.537 42.699 42.059 0.173 0.000 1.164 53 L HN 0.331 nan 8.230 nan 0.000 0.482 54 G N 6.848 115.767 108.800 0.199 0.000 2.428 54 G HA2 0.464 4.424 3.960 -0.000 0.000 0.320 54 G HA3 0.464 4.424 3.960 -0.000 0.000 0.320 54 G C -0.664 174.491 174.900 0.424 0.000 1.098 54 G CA -0.626 44.631 45.100 0.261 0.000 0.984 54 G HN 0.563 nan 8.290 nan 0.000 0.444 55 L N 2.239 123.673 121.223 0.351 0.000 2.281 55 L HA 0.419 4.758 4.340 -0.000 0.000 0.285 55 L C -0.725 176.375 176.870 0.385 0.000 1.074 55 L CA -0.667 54.433 54.840 0.433 0.000 0.817 55 L CB 1.001 43.320 42.059 0.433 0.000 1.168 55 L HN 0.455 nan 8.230 nan 0.000 0.434 56 W N 2.465 123.896 121.300 0.218 0.000 2.600 56 W HA 0.345 5.005 4.660 -0.000 0.000 0.325 56 W C -0.224 176.385 176.519 0.150 0.000 1.034 56 W CA -0.526 56.920 57.345 0.168 0.000 1.226 56 W CB 1.391 30.907 29.460 0.093 0.000 1.379 56 W HN 0.292 nan 8.180 nan 0.000 0.466 57 D N 1.702 122.312 120.400 0.349 0.000 2.185 57 D HA 0.560 5.200 4.640 -0.000 0.000 0.247 57 D C 0.046 176.447 176.300 0.168 0.000 1.027 57 D CA -0.109 54.034 54.000 0.238 0.000 0.861 57 D CB 1.546 42.508 40.800 0.270 0.000 1.202 57 D HN 0.307 nan 8.370 nan 0.000 0.453 58 T N -0.489 114.126 114.554 0.102 0.000 2.841 58 T HA 0.780 5.130 4.350 -0.000 0.000 0.276 58 T C -0.317 174.408 174.700 0.041 0.000 1.003 58 T CA -1.041 61.094 62.100 0.058 0.000 0.995 58 T CB 1.349 70.242 68.868 0.042 0.000 1.260 58 T HN 0.344 nan 8.240 nan 0.000 0.581 59 A N 0.307 123.153 122.820 0.042 0.000 2.654 59 A HA 0.660 4.980 4.320 -0.000 0.000 0.345 59 A C 1.426 179.147 177.584 0.229 0.000 1.368 59 A CA -0.382 51.705 52.037 0.083 0.000 0.895 59 A CB -0.488 18.465 19.000 -0.079 0.000 1.143 59 A HN 1.171 nan 8.150 nan 0.000 0.490 60 G N 1.045 109.968 108.800 0.204 0.000 2.564 60 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 60 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 60 G C 0.557 175.721 174.900 0.440 0.000 1.120 60 G CA 0.254 45.572 45.100 0.364 0.000 0.752 60 G HN 0.731 nan 8.290 nan 0.000 0.558 61 Q N 0.475 120.489 119.800 0.357 0.000 2.263 61 Q HA 0.032 4.372 4.340 -0.000 0.000 0.289 61 Q C 0.650 176.769 176.000 0.198 0.000 1.061 61 Q CA -0.027 55.940 55.803 0.273 0.000 0.927 61 Q CB 0.691 29.611 28.738 0.304 0.000 1.154 61 Q HN 0.553 nan 8.270 nan 0.000 0.378 62 E N 1.783 122.046 120.200 0.105 0.000 2.515 62 E HA -0.157 4.193 4.350 -0.000 0.000 0.201 62 E C -0.055 176.519 176.600 -0.043 0.000 1.071 62 E CA 0.314 56.736 56.400 0.036 0.000 0.880 62 E CB 0.346 30.046 29.700 0.001 0.000 0.828 62 E HN 0.547 nan 8.360 nan 0.000 0.540 63 D N -0.966 119.343 120.400 -0.152 0.000 2.162 63 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 63 D C 0.303 176.366 176.300 -0.394 0.000 0.967 63 D CA 0.892 54.677 54.000 -0.358 0.000 0.840 63 D CB 0.160 40.573 40.800 -0.645 0.000 0.972 63 D HN 0.296 nan 8.370 nan 0.000 0.482 64 Y N 0.481 120.817 120.300 0.059 0.000 2.532 64 Y HA 0.166 4.716 4.550 -0.000 0.000 0.283 64 Y C 1.088 177.024 175.900 0.059 0.000 1.181 64 Y CA -0.393 57.741 58.100 0.056 0.000 1.256 64 Y CB -0.054 38.443 38.460 0.063 0.000 1.112 64 Y HN -0.173 nan 8.280 nan 0.000 0.521 65 D N 0.684 121.159 120.400 0.126 0.000 2.239 65 D HA -0.223 4.417 4.640 -0.000 0.000 0.202 65 D C 2.200 178.559 176.300 0.098 0.000 0.993 65 D CA 1.390 55.452 54.000 0.102 0.000 0.874 65 D CB 0.087 40.909 40.800 0.037 0.000 0.922 65 D HN 0.353 nan 8.370 nan 0.000 0.464 66 R N -0.659 119.896 120.500 0.092 0.000 2.237 66 R HA 0.084 4.424 4.340 -0.000 0.000 0.195 66 R C 1.897 178.242 176.300 0.076 0.000 0.956 66 R CA 0.091 56.239 56.100 0.081 0.000 1.029 66 R CB 0.019 30.359 30.300 0.066 0.000 0.972 66 R HN 0.121 nan 8.270 nan 0.000 0.493 67 L N 0.919 122.207 121.223 0.108 0.000 2.127 67 L HA 0.096 4.436 4.340 -0.000 0.000 0.203 67 L C 2.418 179.303 176.870 0.025 0.000 1.080 67 L CA 1.363 56.254 54.840 0.084 0.000 0.768 67 L CB -0.510 41.633 42.059 0.140 0.000 0.924 67 L HN 0.051 nan 8.230 nan 0.000 0.444 68 R N 0.128 120.656 120.500 0.047 0.000 2.133 68 R HA -0.202 4.138 4.340 -0.000 0.000 0.245 68 R C -0.604 175.553 176.300 -0.239 0.000 1.137 68 R CA 2.460 58.536 56.100 -0.039 0.000 0.947 68 R CB -1.702 28.643 30.300 0.075 0.000 0.865 68 R HN 0.296 nan 8.270 nan 0.000 0.437 69 P HA -0.121 nan 4.420 nan 0.000 0.227 69 P C 0.596 177.733 177.300 -0.272 0.000 1.145 69 P CA 0.973 63.863 63.100 -0.350 0.000 0.769 69 P CB -0.095 31.374 31.700 -0.385 0.000 0.769 70 L N -1.961 119.151 121.223 -0.186 0.000 2.551 70 L HA -0.013 4.327 4.340 -0.000 0.000 0.228 70 L C 1.606 178.366 176.870 -0.184 0.000 1.153 70 L CA 1.119 55.892 54.840 -0.112 0.000 0.851 70 L CB -0.600 41.435 42.059 -0.040 0.000 0.959 70 L HN 0.020 nan 8.230 nan 0.000 0.451 71 S N -1.577 113.909 115.700 -0.357 0.000 2.517 71 S HA 0.026 4.496 4.470 -0.000 0.000 0.214 71 S C 1.599 175.876 174.600 -0.539 0.000 0.991 71 S CA -0.115 57.781 58.200 -0.507 0.000 0.906 71 S CB 0.052 62.978 63.200 -0.455 0.000 0.789 71 S HN 0.328 nan 8.310 nan 0.000 0.513 72 Y N 1.720 121.892 120.300 -0.213 0.000 2.314 72 Y HA 0.144 4.694 4.550 -0.000 0.000 0.293 72 Y C -1.766 174.047 175.900 -0.145 0.000 1.129 72 Y CA -1.086 56.916 58.100 -0.163 0.000 1.201 72 Y CB -2.031 36.381 38.460 -0.080 0.000 0.999 72 Y HN 0.156 nan 8.280 nan 0.000 0.541 73 P HA 0.005 nan 4.420 nan 0.000 0.266 73 P C 0.035 177.296 177.300 -0.066 0.000 1.195 73 P CA 0.739 63.832 63.100 -0.011 0.000 0.768 73 P CB 0.469 32.161 31.700 -0.013 0.000 0.838 74 Q N -1.562 118.217 119.800 -0.034 0.000 2.424 74 Q HA -0.142 4.198 4.340 -0.000 0.000 0.234 74 Q C -0.194 175.776 176.000 -0.051 0.000 0.748 74 Q CA 1.154 56.935 55.803 -0.037 0.000 1.286 74 Q CB -3.217 25.498 28.738 -0.037 0.000 1.494 74 Q HN 0.460 nan 8.270 nan 0.000 0.683 75 T N 1.031 115.555 114.554 -0.050 0.000 2.907 75 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 75 T C 1.007 175.708 174.700 0.001 0.000 1.017 75 T CA -0.117 61.959 62.100 -0.040 0.000 1.118 75 T CB 0.600 69.471 68.868 0.006 0.000 0.948 75 T HN 0.036 nan 8.240 nan 0.000 0.531 76 D N 0.933 121.344 120.400 0.019 0.000 2.423 76 D HA 0.200 4.840 4.640 -0.000 0.000 0.212 76 D C 0.233 176.554 176.300 0.035 0.000 1.060 76 D CA 0.382 54.400 54.000 0.030 0.000 0.872 76 D CB 0.834 41.659 40.800 0.043 0.000 1.012 76 D HN 0.288 nan 8.370 nan 0.000 0.503 77 V N 0.219 120.160 119.914 0.045 0.000 2.924 77 V HA 0.383 4.503 4.120 -0.000 0.000 0.300 77 V C -1.655 174.471 176.094 0.053 0.000 1.227 77 V CA -0.415 61.910 62.300 0.042 0.000 0.954 77 V CB 2.282 34.128 31.823 0.038 0.000 1.055 77 V HN -0.109 nan 8.190 nan 0.000 0.429 78 S N 6.348 122.077 115.700 0.047 0.000 2.482 78 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 78 S C -0.845 173.780 174.600 0.041 0.000 1.091 78 S CA -0.522 57.718 58.200 0.066 0.000 1.057 78 S CB 1.490 64.734 63.200 0.074 0.000 1.031 78 S HN 0.653 nan 8.310 nan 0.000 0.485 79 L N 3.920 125.161 121.223 0.030 0.000 2.294 79 L HA 0.494 4.834 4.340 -0.000 0.000 0.283 79 L C -0.695 176.185 176.870 0.017 0.000 1.015 79 L CA -0.597 54.234 54.840 -0.015 0.000 0.831 79 L CB 0.805 42.803 42.059 -0.102 0.000 1.217 79 L HN 0.451 nan 8.230 nan 0.000 0.420 80 I N 2.659 123.267 120.570 0.063 0.000 2.322 80 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 80 I C 0.057 176.239 176.117 0.107 0.000 1.060 80 I CA -0.095 61.255 61.300 0.084 0.000 1.309 80 I CB 0.686 38.794 38.000 0.181 0.000 1.415 80 I HN 0.586 nan 8.210 nan 0.000 0.492 81 C N 7.883 127.185 119.300 0.004 0.000 2.350 81 C HA 0.751 5.211 4.460 -0.000 0.000 0.348 81 C C 0.042 175.108 174.990 0.126 0.000 1.260 81 C CA -0.589 58.438 59.018 0.015 0.000 1.966 81 C CB 0.115 27.806 27.740 -0.081 0.000 2.380 81 C HN 0.686 nan 8.230 nan 0.000 0.535 82 F N 0.253 120.219 119.950 0.026 0.000 2.619 82 F HA 0.648 5.175 4.527 -0.000 0.000 0.308 82 F C -0.411 175.428 175.800 0.066 0.000 1.097 82 F CA -0.860 57.189 58.000 0.082 0.000 0.953 82 F CB 0.808 39.931 39.000 0.205 0.000 1.287 82 F HN 0.437 nan 8.300 nan 0.000 0.446 83 S N 2.914 118.662 115.700 0.080 0.000 2.528 83 S HA 0.334 4.804 4.470 -0.000 0.000 0.277 83 S C 0.814 175.423 174.600 0.015 0.000 1.297 83 S CA -0.625 57.554 58.200 -0.035 0.000 1.052 83 S CB 0.453 63.678 63.200 0.042 0.000 0.917 83 S HN 0.812 nan 8.310 nan 0.000 0.492 84 L N 4.498 125.643 121.223 -0.129 0.000 2.465 84 L HA 0.031 4.371 4.340 -0.000 0.000 0.224 84 L C 1.319 178.196 176.870 0.011 0.000 1.145 84 L CA 0.397 55.210 54.840 -0.044 0.000 0.834 84 L CB -0.163 41.833 42.059 -0.106 0.000 0.944 84 L HN 0.758 nan 8.230 nan 0.000 0.451 85 V N -4.859 115.064 119.914 0.015 0.000 2.982 85 V HA 0.287 4.407 4.120 -0.000 0.000 0.368 85 V C 0.320 176.448 176.094 0.056 0.000 1.350 85 V CA -0.257 62.058 62.300 0.025 0.000 1.251 85 V CB 0.349 32.176 31.823 0.007 0.000 1.284 85 V HN 0.175 nan 8.190 nan 0.000 0.533 86 S N 1.017 116.777 115.700 0.100 0.000 2.383 86 S HA 0.541 5.010 4.470 -0.000 0.000 0.196 86 S C -2.027 172.682 174.600 0.182 0.000 1.364 86 S CA -0.644 57.634 58.200 0.131 0.000 1.212 86 S CB 1.734 65.021 63.200 0.144 0.000 1.171 86 S HN 0.292 nan 8.310 nan 0.000 0.456 87 P HA -0.023 nan 4.420 nan 0.000 0.221 87 P C 1.421 178.844 177.300 0.206 0.000 1.145 87 P CA 1.112 64.317 63.100 0.175 0.000 0.795 87 P CB 0.184 31.952 31.700 0.113 0.000 0.775 88 A N 0.150 123.067 122.820 0.162 0.000 1.873 88 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 88 A C 2.331 180.018 177.584 0.173 0.000 1.186 88 A CA 2.185 54.306 52.037 0.139 0.000 0.616 88 A CB -1.540 17.528 19.000 0.114 0.000 0.823 88 A HN 0.329 nan 8.150 nan 0.000 0.442 89 S N -1.487 114.349 115.700 0.228 0.000 2.474 89 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 89 S C 1.679 176.461 174.600 0.304 0.000 0.997 89 S CA 1.149 59.520 58.200 0.285 0.000 0.949 89 S CB -0.545 62.838 63.200 0.305 0.000 0.766 89 S HN 0.450 nan 8.310 nan 0.000 0.517 90 F N 3.052 123.043 119.950 0.067 0.000 2.098 90 F HA 0.129 4.656 4.527 -0.000 0.000 0.294 90 F C 2.376 178.083 175.800 -0.156 0.000 1.107 90 F CA 1.516 59.398 58.000 -0.196 0.000 1.234 90 F CB -0.772 38.111 39.000 -0.196 0.000 1.002 90 F HN 0.240 nan 8.300 nan 0.000 0.472 91 E N 0.481 120.630 120.200 -0.085 0.000 2.204 91 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 91 E C 1.677 178.196 176.600 -0.136 0.000 0.990 91 E CA 1.282 57.572 56.400 -0.184 0.000 0.821 91 E CB -0.665 29.008 29.700 -0.045 0.000 0.750 91 E HN 0.300 nan 8.360 nan 0.000 0.477 92 N N -0.984 117.707 118.700 -0.015 0.000 2.550 92 N HA -0.043 4.696 4.740 -0.000 0.000 0.186 92 N C 1.069 176.640 175.510 0.102 0.000 1.110 92 N CA 0.488 53.564 53.050 0.044 0.000 0.912 92 N CB 0.256 38.857 38.487 0.190 0.000 0.968 92 N HN 0.061 nan 8.380 nan 0.000 0.448 93 V N 0.727 120.670 119.914 0.050 0.000 2.379 93 V HA -0.148 3.971 4.120 -0.000 0.000 0.245 93 V C 2.392 178.514 176.094 0.045 0.000 1.044 93 V CA 1.742 64.113 62.300 0.118 0.000 1.036 93 V CB -0.373 31.361 31.823 -0.148 0.000 0.664 93 V HN 0.437 nan 8.190 nan 0.000 0.453 94 R N 1.075 121.513 120.500 -0.103 0.000 2.127 94 R HA 0.069 4.409 4.340 -0.000 0.000 0.217 94 R C 2.121 178.414 176.300 -0.012 0.000 1.074 94 R CA 1.406 57.481 56.100 -0.042 0.000 0.991 94 R CB -0.455 29.755 30.300 -0.150 0.000 0.895 94 R HN 0.360 nan 8.270 nan 0.000 0.450 95 A N 0.890 123.661 122.820 -0.081 0.000 1.929 95 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 95 A C 1.975 179.452 177.584 -0.179 0.000 1.176 95 A CA 1.421 53.392 52.037 -0.111 0.000 0.628 95 A CB -0.115 18.818 19.000 -0.112 0.000 0.816 95 A HN 0.424 nan 8.150 nan 0.000 0.444 96 K N -2.530 117.701 120.400 -0.282 0.000 2.509 96 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 96 K C 1.711 178.014 176.600 -0.495 0.000 1.336 96 K CA 0.141 56.117 56.287 -0.519 0.000 0.912 96 K CB -0.183 31.768 32.500 -0.915 0.000 1.568 96 K HN 0.455 nan 8.250 nan 0.000 0.475 97 W N 0.481 121.815 121.300 0.058 0.000 2.353 97 W HA -0.177 4.483 4.660 -0.000 0.000 0.319 97 W C 2.196 178.750 176.519 0.058 0.000 1.207 97 W CA 1.080 58.472 57.345 0.079 0.000 1.291 97 W CB -0.861 28.664 29.460 0.108 0.000 1.159 97 W HN 0.216 nan 8.180 nan 0.000 0.478 98 Y N 2.034 122.441 120.300 0.178 0.000 2.193 98 Y HA -0.162 4.388 4.550 -0.000 0.000 0.285 98 Y C -0.915 175.001 175.900 0.026 0.000 1.166 98 Y CA 1.437 59.582 58.100 0.075 0.000 1.181 98 Y CB -1.908 36.564 38.460 0.020 0.000 0.976 98 Y HN -0.159 nan 8.280 nan 0.000 0.520 99 P HA -0.122 nan 4.420 nan 0.000 0.218 99 P C 1.427 178.587 177.300 -0.234 0.000 1.152 99 P CA 2.060 64.918 63.100 -0.404 0.000 0.826 99 P CB -0.019 31.550 31.700 -0.219 0.000 0.790 100 E N -0.233 119.902 120.200 -0.109 0.000 2.015 100 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 100 E C 1.879 178.490 176.600 0.018 0.000 0.991 100 E CA 1.192 57.618 56.400 0.044 0.000 0.802 100 E CB -0.374 29.395 29.700 0.117 0.000 0.759 100 E HN -0.119 nan 8.360 nan 0.000 0.447 101 V N 1.685 121.552 119.914 -0.077 0.000 2.287 101 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 101 V C 2.641 178.589 176.094 -0.243 0.000 1.053 101 V CA 1.749 63.880 62.300 -0.281 0.000 1.027 101 V CB -0.661 31.115 31.823 -0.079 0.000 0.646 101 V HN 0.231 nan 8.190 nan 0.000 0.447 102 R N -0.424 119.941 120.500 -0.225 0.000 2.070 102 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 102 R C 2.388 178.573 176.300 -0.191 0.000 1.137 102 R CA 1.937 57.897 56.100 -0.234 0.000 0.945 102 R CB -1.205 28.813 30.300 -0.470 0.000 0.845 102 R HN 0.737 nan 8.270 nan 0.000 0.430 103 H N -0.741 118.165 119.070 -0.273 0.000 2.456 103 H HA -0.122 4.434 4.556 -0.000 0.000 0.296 103 H C 0.934 176.066 175.328 -0.327 0.000 1.079 103 H CA 1.399 57.276 56.048 -0.285 0.000 1.322 103 H CB 0.219 29.792 29.762 -0.315 0.000 1.388 103 H HN 0.325 nan 8.280 nan 0.000 0.538 104 H N -1.603 117.322 119.070 -0.242 0.000 2.654 104 H HA 0.178 4.734 4.556 -0.000 0.000 0.264 104 H C 0.273 175.475 175.328 -0.211 0.000 0.954 104 H CA 0.220 56.136 56.048 -0.221 0.000 1.199 104 H CB 0.545 30.256 29.762 -0.085 0.000 1.446 104 H HN 0.194 nan 8.280 nan 0.000 0.516 105 C N 3.211 122.426 119.300 -0.141 0.000 3.188 105 C HA 0.312 4.772 4.460 -0.000 0.000 0.230 105 C C -2.353 172.578 174.990 -0.099 0.000 1.239 105 C CA -1.408 57.546 59.018 -0.107 0.000 1.494 105 C CB 0.502 28.166 27.740 -0.126 0.000 1.798 105 C HN 0.187 nan 8.230 nan 0.000 0.458 106 P HA 0.253 nan 4.420 nan 0.000 0.274 106 P C -0.033 177.240 177.300 -0.045 0.000 1.237 106 P CA 0.186 63.238 63.100 -0.081 0.000 0.793 106 P CB 0.259 31.902 31.700 -0.095 0.000 0.977 107 N N -2.293 116.392 118.700 -0.025 0.000 2.725 107 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 107 N C -0.923 174.584 175.510 -0.006 0.000 1.031 107 N CA 0.592 53.635 53.050 -0.010 0.000 0.720 107 N CB -1.971 36.508 38.487 -0.013 0.000 0.930 107 N HN 0.327 nan 8.380 nan 0.000 0.543 108 T N 0.124 114.677 114.554 -0.002 0.000 2.879 108 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 108 T C -2.520 172.191 174.700 0.018 0.000 0.993 108 T CA -1.242 60.860 62.100 0.004 0.000 0.975 108 T CB 1.981 70.844 68.868 -0.008 0.000 0.981 108 T HN -0.149 nan 8.240 nan 0.000 0.439 109 P HA 0.296 nan 4.420 nan 0.000 0.266 109 P C -0.832 176.489 177.300 0.035 0.000 1.195 109 P CA -0.133 62.984 63.100 0.028 0.000 0.768 109 P CB 0.429 32.143 31.700 0.023 0.000 0.838 110 I N 3.408 124.006 120.570 0.047 0.000 2.466 110 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 110 I C -0.104 176.044 176.117 0.051 0.000 1.026 110 I CA -0.649 60.688 61.300 0.060 0.000 1.078 110 I CB 1.549 39.611 38.000 0.104 0.000 1.249 110 I HN 0.122 nan 8.210 nan 0.000 0.429 111 I N 6.503 127.095 120.570 0.037 0.000 2.362 111 I HA 0.290 4.459 4.170 -0.000 0.000 0.289 111 I C -0.671 175.483 176.117 0.062 0.000 0.994 111 I CA -0.813 60.502 61.300 0.026 0.000 1.158 111 I CB 1.926 39.900 38.000 -0.043 0.000 1.315 111 I HN 0.310 nan 8.210 nan 0.000 0.451 112 L N 8.583 129.888 121.223 0.137 0.000 2.292 112 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 112 L C -0.567 176.450 176.870 0.245 0.000 1.065 112 L CA -0.129 54.862 54.840 0.252 0.000 0.806 112 L CB 1.440 43.697 42.059 0.329 0.000 1.175 112 L HN 0.296 nan 8.230 nan 0.000 0.431 113 V N 4.222 124.241 119.914 0.175 0.000 2.577 113 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 113 V C 0.348 176.274 176.094 -0.279 0.000 1.042 113 V CA -0.577 61.681 62.300 -0.070 0.000 0.872 113 V CB 1.558 33.281 31.823 -0.167 0.000 0.998 113 V HN 0.891 nan 8.190 nan 0.000 0.423 114 G N 2.449 110.959 108.800 -0.482 0.000 2.356 114 G HA2 0.542 4.502 3.960 -0.000 0.000 0.312 114 G HA3 0.542 4.502 3.960 -0.000 0.000 0.312 114 G C 0.237 174.803 174.900 -0.556 0.000 1.096 114 G CA 0.054 44.559 45.100 -0.993 0.000 0.950 114 G HN 0.796 nan 8.290 nan 0.000 0.428 115 T N -0.294 113.969 114.554 -0.485 0.000 2.814 115 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 115 T C 0.714 175.280 174.700 -0.222 0.000 0.998 115 T CA -0.454 61.479 62.100 -0.280 0.000 0.935 115 T CB 0.617 69.366 68.868 -0.198 0.000 1.167 115 T HN 0.630 nan 8.240 nan 0.000 0.545 116 K N -0.304 119.995 120.400 -0.169 0.000 3.035 116 K HA -0.153 4.167 4.320 -0.000 0.000 0.262 116 K C 0.759 177.284 176.600 -0.125 0.000 1.024 116 K CA 0.428 56.631 56.287 -0.139 0.000 0.748 116 K CB -1.604 30.834 32.500 -0.105 0.000 1.247 116 K HN 0.468 nan 8.250 nan 0.000 0.482 117 L N 1.528 122.670 121.223 -0.135 0.000 2.263 117 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 117 L C 1.652 178.474 176.870 -0.080 0.000 1.111 117 L CA 2.626 57.402 54.840 -0.106 0.000 0.773 117 L CB -0.430 41.565 42.059 -0.107 0.000 0.906 117 L HN 0.417 nan 8.230 nan 0.000 0.439 118 D N -2.242 118.104 120.400 -0.090 0.000 2.363 118 D HA -0.145 4.495 4.640 -0.000 0.000 0.220 118 D C 1.683 177.948 176.300 -0.058 0.000 0.994 118 D CA 0.741 54.696 54.000 -0.075 0.000 0.890 118 D CB -0.277 40.466 40.800 -0.095 0.000 0.906 118 D HN 0.459 nan 8.370 nan 0.000 0.530 119 L N -0.698 120.491 121.223 -0.057 0.000 2.616 119 L HA 0.305 4.645 4.340 -0.000 0.000 0.229 119 L C 2.161 179.015 176.870 -0.027 0.000 1.110 119 L CA -0.300 54.517 54.840 -0.039 0.000 0.884 119 L CB -0.004 42.032 42.059 -0.037 0.000 1.115 119 L HN -0.107 nan 8.230 nan 0.000 0.481 120 R N 0.492 120.974 120.500 -0.030 0.000 2.159 120 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 120 R C 1.018 177.311 176.300 -0.011 0.000 1.131 120 R CA 1.310 57.400 56.100 -0.018 0.000 0.982 120 R CB -0.065 30.226 30.300 -0.016 0.000 0.868 120 R HN 0.369 nan 8.270 nan 0.000 0.453 121 D N -0.315 120.077 120.400 -0.013 0.000 2.423 121 D HA -0.054 4.586 4.640 -0.000 0.000 0.212 121 D C -0.040 176.255 176.300 -0.008 0.000 1.060 121 D CA 0.115 54.109 54.000 -0.009 0.000 0.872 121 D CB -0.207 40.587 40.800 -0.011 0.000 1.012 121 D HN 0.042 nan 8.370 nan 0.000 0.503 122 D N 2.094 122.488 120.400 -0.011 0.000 2.662 122 D HA -0.132 4.508 4.640 -0.000 0.000 0.233 122 D C 1.312 177.610 176.300 -0.003 0.000 1.129 122 D CA 0.386 54.382 54.000 -0.008 0.000 0.851 122 D CB 0.931 41.725 40.800 -0.010 0.000 1.152 122 D HN -0.063 nan 8.370 nan 0.000 0.507 123 K N 3.184 123.584 120.400 -0.001 0.000 1.991 123 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 123 K C 0.977 177.579 176.600 0.004 0.000 1.049 123 K CA 1.907 58.195 56.287 0.002 0.000 0.932 123 K CB 0.010 32.511 32.500 0.002 0.000 0.717 123 K HN 0.458 nan 8.250 nan 0.000 0.441 124 D N 0.231 120.634 120.400 0.004 0.000 2.160 124 D HA -0.211 4.429 4.640 -0.000 0.000 0.189 124 D C 1.870 178.175 176.300 0.008 0.000 1.003 124 D CA 2.255 56.259 54.000 0.007 0.000 0.846 124 D CB -1.127 39.677 40.800 0.008 0.000 0.949 124 D HN 0.308 nan 8.370 nan 0.000 0.446 125 T N 0.946 115.504 114.554 0.007 0.000 2.699 125 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 125 T C 1.703 176.408 174.700 0.010 0.000 1.036 125 T CA 0.858 62.963 62.100 0.008 0.000 1.147 125 T CB -0.384 68.486 68.868 0.004 0.000 0.862 125 T HN 0.242 nan 8.240 nan 0.000 0.446 126 I N 0.831 121.406 120.570 0.007 0.000 3.699 126 I HA 0.164 4.334 4.170 -0.000 0.000 0.306 126 I C 1.774 177.897 176.117 0.009 0.000 1.320 126 I CA 0.518 61.822 61.300 0.008 0.000 1.220 126 I CB -0.321 37.682 38.000 0.005 0.000 1.075 126 I HN 0.292 nan 8.210 nan 0.000 0.437 127 E N 1.282 121.489 120.200 0.011 0.000 3.203 127 E HA 0.035 4.385 4.350 -0.000 0.000 0.200 127 E C 2.408 179.016 176.600 0.013 0.000 1.089 127 E CA 0.527 56.933 56.400 0.011 0.000 1.430 127 E CB 0.017 29.723 29.700 0.010 0.000 1.328 127 E HN 0.183 nan 8.360 nan 0.000 0.580 128 K N 0.886 121.295 120.400 0.015 0.000 2.280 128 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 128 K C 1.766 178.377 176.600 0.020 0.000 1.047 128 K CA 1.440 57.737 56.287 0.017 0.000 0.942 128 K CB -0.538 31.973 32.500 0.018 0.000 0.739 128 K HN 0.129 nan 8.250 nan 0.000 0.457 129 L N -0.138 121.097 121.223 0.020 0.000 2.253 129 L HA 0.212 4.551 4.340 -0.000 0.000 0.205 129 L C 2.748 179.630 176.870 0.020 0.000 1.078 129 L CA 2.089 56.943 54.840 0.023 0.000 0.805 129 L CB -0.250 41.823 42.059 0.023 0.000 0.963 129 L HN 0.339 nan 8.230 nan 0.000 0.459 130 K N -0.235 120.175 120.400 0.016 0.000 2.283 130 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 130 K C 1.935 178.544 176.600 0.015 0.000 1.048 130 K CA 1.494 57.790 56.287 0.015 0.000 0.948 130 K CB -0.834 31.673 32.500 0.012 0.000 0.742 130 K HN 0.637 nan 8.250 nan 0.000 0.458 131 E N 0.257 120.466 120.200 0.015 0.000 2.358 131 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 131 E C 0.947 177.557 176.600 0.016 0.000 1.010 131 E CA 0.576 56.985 56.400 0.015 0.000 0.856 131 E CB 0.115 29.824 29.700 0.015 0.000 0.795 131 E HN 0.609 nan 8.360 nan 0.000 0.504 132 K N -0.216 120.195 120.400 0.019 0.000 2.397 132 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 132 K C 0.394 177.007 176.600 0.021 0.000 1.022 132 K CA 0.618 56.917 56.287 0.021 0.000 1.141 132 K CB 1.048 33.564 32.500 0.026 0.000 0.857 132 K HN 0.015 nan 8.250 nan 0.000 0.514 133 K N 0.740 121.151 120.400 0.019 0.000 3.230 133 K HA -0.149 4.171 4.320 -0.000 0.000 0.285 133 K C -0.306 176.307 176.600 0.022 0.000 1.196 133 K CA 1.320 57.618 56.287 0.018 0.000 0.838 133 K CB -2.408 30.102 32.500 0.017 0.000 1.262 133 K HN 0.088 nan 8.250 nan 0.000 0.492 134 L N 1.405 122.642 121.223 0.024 0.000 2.346 134 L HA 0.785 5.125 4.340 -0.000 0.000 0.276 134 L C 0.916 177.800 176.870 0.022 0.000 1.006 134 L CA 0.389 55.245 54.840 0.027 0.000 0.817 134 L CB 1.818 43.898 42.059 0.035 0.000 1.272 134 L HN 0.696 nan 8.230 nan 0.000 0.421 135 T N 0.801 115.367 114.554 0.020 0.000 2.932 135 T HA 0.752 5.102 4.350 -0.000 0.000 0.289 135 T C -2.595 172.110 174.700 0.008 0.000 1.039 135 T CA -1.803 60.305 62.100 0.013 0.000 1.024 135 T CB 1.898 70.772 68.868 0.010 0.000 1.090 135 T HN 0.374 nan 8.240 nan 0.000 0.496 136 P HA 0.258 nan 4.420 nan 0.000 0.272 136 P C -0.330 176.952 177.300 -0.029 0.000 1.240 136 P CA -0.601 62.496 63.100 -0.005 0.000 0.791 136 P CB 0.427 32.126 31.700 -0.003 0.000 0.978 137 I N 1.349 121.886 120.570 -0.054 0.000 2.416 137 I HA 0.081 4.251 4.170 -0.000 0.000 0.288 137 I C 1.573 177.655 176.117 -0.058 0.000 1.051 137 I CA 0.102 61.322 61.300 -0.134 0.000 1.375 137 I CB 0.033 37.891 38.000 -0.236 0.000 1.407 137 I HN 0.427 nan 8.210 nan 0.000 0.516 138 T N 3.015 117.542 114.554 -0.045 0.000 2.788 138 T HA 0.124 4.474 4.350 -0.000 0.000 0.280 138 T C 1.053 175.820 174.700 0.111 0.000 0.984 138 T CA -0.144 61.982 62.100 0.043 0.000 0.972 138 T CB 1.071 69.969 68.868 0.049 0.000 1.039 138 T HN 0.521 nan 8.240 nan 0.000 0.530 139 Y N 2.504 122.848 120.300 0.073 0.000 2.133 139 Y HA 0.095 4.645 4.550 -0.000 0.000 0.287 139 Y C -0.637 175.336 175.900 0.120 0.000 1.134 139 Y CA 1.240 59.450 58.100 0.183 0.000 1.133 139 Y CB -1.479 37.069 38.460 0.148 0.000 0.987 139 Y HN 0.496 nan 8.280 nan 0.000 0.502 140 P HA -0.250 nan 4.420 nan 0.000 0.217 140 P C 0.982 178.310 177.300 0.047 0.000 1.151 140 P CA 2.150 65.384 63.100 0.223 0.000 0.849 140 P CB -0.120 31.667 31.700 0.144 0.000 0.787 141 Q N -0.485 119.316 119.800 0.001 0.000 2.050 141 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 141 Q C 2.634 178.581 176.000 -0.088 0.000 0.980 141 Q CA 1.735 57.517 55.803 -0.034 0.000 0.840 141 Q CB -0.905 27.762 28.738 -0.119 0.000 0.898 141 Q HN 0.313 nan 8.270 nan 0.000 0.424 142 G N 0.926 109.541 108.800 -0.310 0.000 2.402 142 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 142 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 142 G C 1.358 175.563 174.900 -1.159 0.000 1.162 142 G CA 0.431 45.081 45.100 -0.750 0.000 0.777 142 G HN 0.201 nan 8.290 nan 0.000 0.539 143 L N 1.301 121.989 121.223 -0.891 0.000 2.131 143 L HA 0.189 4.529 4.340 -0.000 0.000 0.210 143 L C 3.033 179.773 176.870 -0.218 0.000 1.092 143 L CA 1.790 56.371 54.840 -0.433 0.000 0.759 143 L CB -0.591 41.474 42.059 0.011 0.000 0.903 143 L HN 0.243 nan 8.230 nan 0.000 0.435 144 A N -1.106 121.621 122.820 -0.155 0.000 1.898 144 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 144 A C 2.296 179.802 177.584 -0.129 0.000 1.181 144 A CA 1.949 53.932 52.037 -0.089 0.000 0.620 144 A CB -0.611 18.367 19.000 -0.036 0.000 0.819 144 A HN 0.483 nan 8.150 nan 0.000 0.442 145 M N 0.215 119.723 119.600 -0.153 0.000 2.213 145 M HA 0.008 4.488 4.480 -0.000 0.000 0.263 145 M C 2.054 178.214 176.300 -0.234 0.000 1.062 145 M CA 1.615 56.783 55.300 -0.220 0.000 1.105 145 M CB -0.501 31.956 32.600 -0.238 0.000 1.385 145 M HN 0.366 nan 8.290 nan 0.000 0.417 146 A N -0.017 122.669 122.820 -0.225 0.000 1.855 146 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 146 A C 2.256 179.764 177.584 -0.127 0.000 1.191 146 A CA 2.006 53.955 52.037 -0.146 0.000 0.613 146 A CB -0.873 18.069 19.000 -0.098 0.000 0.829 146 A HN 0.592 nan 8.150 nan 0.000 0.442 147 K N -0.249 120.085 120.400 -0.110 0.000 2.152 147 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 147 K C 1.996 178.524 176.600 -0.121 0.000 1.048 147 K CA 1.715 57.952 56.287 -0.084 0.000 0.933 147 K CB -0.128 32.338 32.500 -0.057 0.000 0.721 147 K HN 0.660 nan 8.250 nan 0.000 0.447 148 E N 0.717 120.817 120.200 -0.167 0.000 2.072 148 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 148 E C 1.802 178.207 176.600 -0.325 0.000 0.982 148 E CA 1.327 57.602 56.400 -0.209 0.000 0.803 148 E CB -0.049 29.519 29.700 -0.221 0.000 0.755 148 E HN 0.583 nan 8.360 nan 0.000 0.453 149 I N -3.507 116.794 120.570 -0.449 0.000 3.883 149 I HA 0.376 4.546 4.170 -0.000 0.000 0.326 149 I C 0.869 176.717 176.117 -0.450 0.000 1.283 149 I CA 0.457 61.240 61.300 -0.861 0.000 1.161 149 I CB 0.317 37.657 38.000 -1.101 0.000 1.012 149 I HN 0.131 nan 8.210 nan 0.000 0.421 150 G N 2.200 110.869 108.800 -0.218 0.000 2.298 150 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.287 150 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.287 150 G C 0.216 175.096 174.900 -0.033 0.000 1.075 150 G CA 0.112 45.162 45.100 -0.084 0.000 0.960 150 G HN 0.933 nan 8.290 nan 0.000 0.502 151 A N -0.773 122.024 122.820 -0.038 0.000 2.286 151 A HA 0.820 5.140 4.320 -0.000 0.000 0.286 151 A C 1.742 179.340 177.584 0.023 0.000 1.097 151 A CA 0.328 52.372 52.037 0.011 0.000 0.821 151 A CB 0.963 19.979 19.000 0.027 0.000 1.076 151 A HN 1.588 nan 8.150 nan 0.000 0.490 152 V N -2.097 117.836 119.914 0.032 0.000 2.591 152 V HA 0.167 4.287 4.120 -0.000 0.000 0.249 152 V C 0.410 176.527 176.094 0.039 0.000 1.053 152 V CA 1.040 63.358 62.300 0.030 0.000 1.068 152 V CB -0.961 30.877 31.823 0.025 0.000 0.689 152 V HN 0.646 nan 8.190 nan 0.000 0.462 153 K N -0.770 119.660 120.400 0.050 0.000 2.556 153 K HA 0.438 4.757 4.320 -0.000 0.000 0.274 153 K C -2.054 174.617 176.600 0.118 0.000 0.966 153 K CA -0.462 55.865 56.287 0.066 0.000 0.865 153 K CB 2.404 34.920 32.500 0.027 0.000 1.444 153 K HN 0.168 nan 8.250 nan 0.000 0.433 154 Y N 1.755 122.040 120.300 -0.025 0.000 2.341 154 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 154 Y C -1.620 174.230 175.900 -0.085 0.000 0.965 154 Y CA -1.283 56.779 58.100 -0.064 0.000 1.108 154 Y CB 0.892 39.279 38.460 -0.121 0.000 1.180 154 Y HN 0.440 nan 8.280 nan 0.000 0.458 155 L N 5.471 126.321 121.223 -0.622 0.000 2.401 155 L HA 0.523 4.862 4.340 -0.000 0.000 0.266 155 L C -0.885 175.556 176.870 -0.715 0.000 0.991 155 L CA -0.991 53.498 54.840 -0.585 0.000 0.818 155 L CB 2.373 44.253 42.059 -0.299 0.000 1.321 155 L HN 0.652 nan 8.230 nan 0.000 0.413 156 E N 1.629 121.503 120.200 -0.544 0.000 2.222 156 E HA 0.730 5.080 4.350 -0.000 0.000 0.267 156 E C -1.154 175.301 176.600 -0.242 0.000 0.884 156 E CA -0.579 55.581 56.400 -0.401 0.000 0.764 156 E CB 2.299 31.807 29.700 -0.319 0.000 1.169 156 E HN 0.754 nan 8.360 nan 0.000 0.413 157 C N 0.238 119.407 119.300 -0.219 0.000 3.320 157 C HA 0.861 5.321 4.460 -0.000 0.000 0.335 157 C C -1.007 173.892 174.990 -0.151 0.000 1.430 157 C CA -0.895 58.029 59.018 -0.157 0.000 1.271 157 C CB 1.114 28.769 27.740 -0.141 0.000 1.609 157 C HN 0.750 nan 8.230 nan 0.000 0.457 158 S N 0.018 115.643 115.700 -0.125 0.000 2.540 158 S HA 0.775 5.245 4.470 -0.000 0.000 0.275 158 S C 0.075 174.590 174.600 -0.142 0.000 1.123 158 S CA 0.103 58.215 58.200 -0.146 0.000 0.907 158 S CB 1.610 64.724 63.200 -0.143 0.000 1.081 158 S HN 2.232 nan 8.310 nan 0.000 0.476 159 A N 1.808 124.513 122.820 -0.191 0.000 1.943 159 A HA 0.208 4.528 4.320 -0.000 0.000 0.213 159 A C 1.847 179.254 177.584 -0.295 0.000 1.181 159 A CA 0.769 52.703 52.037 -0.171 0.000 0.653 159 A CB -0.828 18.098 19.000 -0.123 0.000 0.833 159 A HN 0.957 nan 8.150 nan 0.000 0.451 160 L N 0.752 121.636 121.223 -0.564 0.000 2.013 160 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 160 L C 2.442 179.168 176.870 -0.241 0.000 1.073 160 L CA 2.976 57.431 54.840 -0.641 0.000 0.753 160 L CB -0.624 41.073 42.059 -0.603 0.000 0.890 160 L HN 0.520 nan 8.230 nan 0.000 0.432 161 T N -3.047 111.404 114.554 -0.170 0.000 3.069 161 T HA 0.067 4.417 4.350 -0.000 0.000 0.252 161 T C 0.910 175.575 174.700 -0.058 0.000 1.053 161 T CA 0.286 62.334 62.100 -0.087 0.000 0.964 161 T CB -0.405 68.417 68.868 -0.076 0.000 1.005 161 T HN 0.623 nan 8.240 nan 0.000 0.532 162 Q N 1.338 121.098 119.800 -0.066 0.000 2.411 162 Q HA -0.293 4.047 4.340 -0.000 0.000 0.305 162 Q C -0.061 175.933 176.000 -0.011 0.000 1.273 162 Q CA 0.582 56.372 55.803 -0.023 0.000 0.895 162 Q CB -1.967 26.778 28.738 0.012 0.000 1.198 162 Q HN 0.870 nan 8.270 nan 0.000 0.470 163 R N -0.144 120.336 120.500 -0.034 0.000 2.297 163 R HA 0.462 4.802 4.340 -0.000 0.000 0.308 163 R C 1.071 177.352 176.300 -0.032 0.000 1.029 163 R CA 0.497 56.580 56.100 -0.028 0.000 0.929 163 R CB 0.911 31.188 30.300 -0.039 0.000 1.046 163 R HN 0.650 nan 8.270 nan 0.000 0.461 164 G N 2.822 111.612 108.800 -0.017 0.000 2.228 164 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.270 164 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.270 164 G C 0.563 175.451 174.900 -0.020 0.000 0.976 164 G CA 0.468 45.552 45.100 -0.028 0.000 0.636 164 G HN 0.616 nan 8.290 nan 0.000 0.542 165 L N 1.034 122.264 121.223 0.012 0.000 2.187 165 L HA 0.098 4.438 4.340 -0.000 0.000 0.213 165 L C 2.658 179.616 176.870 0.146 0.000 1.100 165 L CA 3.084 57.962 54.840 0.064 0.000 0.765 165 L CB -0.464 41.656 42.059 0.102 0.000 0.904 165 L HN 0.543 nan 8.230 nan 0.000 0.437 166 K N -0.608 119.873 120.400 0.135 0.000 2.001 166 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 166 K C 1.950 178.624 176.600 0.122 0.000 1.048 166 K CA 2.237 58.631 56.287 0.178 0.000 0.932 166 K CB -1.175 31.400 32.500 0.124 0.000 0.715 166 K HN 0.437 nan 8.250 nan 0.000 0.437 167 T N -1.458 113.122 114.554 0.043 0.000 2.915 167 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 167 T C 1.940 176.602 174.700 -0.063 0.000 1.071 167 T CA 1.121 63.223 62.100 0.003 0.000 1.132 167 T CB -0.745 68.111 68.868 -0.019 0.000 0.878 167 T HN -0.004 nan 8.240 nan 0.000 0.479 168 V N 0.660 120.492 119.914 -0.136 0.000 2.282 168 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 168 V C 2.284 178.098 176.094 -0.466 0.000 1.057 168 V CA 1.812 63.909 62.300 -0.338 0.000 1.032 168 V CB -0.900 30.616 31.823 -0.513 0.000 0.645 168 V HN 0.473 nan 8.190 nan 0.000 0.447 169 F N -0.255 119.585 119.950 -0.185 0.000 2.664 169 F HA 0.065 4.592 4.527 -0.000 0.000 0.296 169 F C 1.948 177.715 175.800 -0.054 0.000 1.125 169 F CA 0.713 58.601 58.000 -0.186 0.000 1.444 169 F CB -0.332 38.398 39.000 -0.449 0.000 1.114 169 F HN 0.174 nan 8.300 nan 0.000 0.576 170 D N 0.071 120.529 120.400 0.097 0.000 2.120 170 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 170 D C 2.118 178.441 176.300 0.038 0.000 0.972 170 D CA 1.025 55.076 54.000 0.086 0.000 0.837 170 D CB -0.124 40.718 40.800 0.070 0.000 0.989 170 D HN 0.055 nan 8.370 nan 0.000 0.469 171 E N 0.441 120.636 120.200 -0.009 0.000 2.085 171 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 171 E C 1.883 178.468 176.600 -0.026 0.000 0.994 171 E CA 1.359 57.744 56.400 -0.025 0.000 0.801 171 E CB -0.295 29.369 29.700 -0.059 0.000 0.743 171 E HN 0.208 nan 8.360 nan 0.000 0.453 172 A N 0.437 123.222 122.820 -0.058 0.000 1.933 172 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 172 A C 2.150 179.748 177.584 0.023 0.000 1.175 172 A CA 1.218 53.232 52.037 -0.038 0.000 0.628 172 A CB -0.486 18.458 19.000 -0.093 0.000 0.814 172 A HN 0.285 nan 8.150 nan 0.000 0.444 173 I N -0.201 120.400 120.570 0.052 0.000 2.315 173 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 173 I C 2.194 178.341 176.117 0.051 0.000 1.117 173 I CA 1.165 62.509 61.300 0.073 0.000 1.404 173 I CB -0.887 37.172 38.000 0.097 0.000 1.071 173 I HN 0.316 nan 8.210 nan 0.000 0.419 174 R N 0.719 121.242 120.500 0.039 0.000 2.236 174 R HA 0.084 4.423 4.340 -0.000 0.000 0.208 174 R C 2.022 178.337 176.300 0.025 0.000 1.036 174 R CA 0.981 57.100 56.100 0.031 0.000 1.001 174 R CB -0.594 29.722 30.300 0.026 0.000 0.896 174 R HN 0.298 nan 8.270 nan 0.000 0.464 175 A N 0.572 123.406 122.820 0.022 0.000 1.970 175 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 175 A C 2.254 179.853 177.584 0.025 0.000 1.170 175 A CA 0.759 52.808 52.037 0.020 0.000 0.645 175 A CB -0.053 18.956 19.000 0.014 0.000 0.816 175 A HN 0.075 nan 8.150 nan 0.000 0.447 176 V N -0.247 119.686 119.914 0.031 0.000 2.725 176 V HA 0.077 4.197 4.120 -0.000 0.000 0.247 176 V C 1.120 177.233 176.094 0.031 0.000 1.058 176 V CA 0.554 62.873 62.300 0.033 0.000 1.080 176 V CB -0.355 31.494 31.823 0.043 0.000 0.713 176 V HN 0.455 nan 8.190 nan 0.000 0.465 177 L N 2.160 123.403 121.223 0.033 0.000 2.395 177 L HA 0.145 4.484 4.340 -0.000 0.000 0.268 177 L C 0.897 177.783 176.870 0.026 0.000 1.223 177 L CA 0.400 55.258 54.840 0.031 0.000 1.093 177 L CB -0.337 41.743 42.059 0.035 0.000 1.349 177 L HN 0.813 nan 8.230 nan 0.000 0.427 178 C N -0.269 119.045 119.300 0.023 0.000 5.094 178 C HA -0.113 4.347 4.460 -0.000 0.000 0.230 178 C C -1.381 173.619 174.990 0.018 0.000 1.190 178 C CA -1.075 57.954 59.018 0.019 0.000 1.390 178 C CB -2.992 24.759 27.740 0.019 0.000 1.816 178 C HN 0.521 nan 8.230 nan 0.000 0.654 179 P HA 0.392 nan 4.420 nan 0.000 0.272 179 P C -2.305 175.004 177.300 0.015 0.000 1.223 179 P CA -0.604 62.506 63.100 0.017 0.000 0.784 179 P CB -0.018 31.692 31.700 0.018 0.000 0.923 180 P HA 0.112 nan 4.420 nan 0.000 0.263 180 P C -1.852 175.455 177.300 0.011 0.000 1.345 180 P CA -0.941 62.166 63.100 0.012 0.000 1.119 180 P CB -0.716 30.990 31.700 0.011 0.000 1.363 181 P HA -0.018 nan 4.420 nan 0.000 0.239 181 P C -0.219 177.085 177.300 0.008 0.000 1.184 181 P CA 0.729 63.836 63.100 0.010 0.000 0.760 181 P CB 0.372 32.079 31.700 0.011 0.000 0.884 182 V N -1.181 118.738 119.914 0.008 0.000 3.204 182 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 182 V C -0.040 176.057 176.094 0.006 0.000 1.328 182 V CA -0.762 61.541 62.300 0.006 0.000 1.035 182 V CB 2.494 34.320 31.823 0.005 0.000 1.095 182 V HN -0.236 nan 8.190 nan 0.000 0.442 183 K N 0.572 120.974 120.400 0.005 0.000 2.567 183 K HA 0.475 4.794 4.320 -0.000 0.000 0.199 183 K C -0.141 176.461 176.600 0.003 0.000 1.412 183 K CA -0.236 56.053 56.287 0.004 0.000 1.020 183 K CB 0.485 32.987 32.500 0.004 0.000 1.487 183 K HN 0.455 nan 8.250 nan 0.000 0.531 184 K N 0.715 121.116 120.400 0.002 0.000 2.575 184 K HA 0.280 4.600 4.320 -0.000 0.000 0.271 184 K C -1.487 175.113 176.600 0.000 0.000 1.013 184 K CA -0.108 56.180 56.287 0.001 0.000 0.939 184 K CB 0.890 33.391 32.500 0.001 0.000 1.328 184 K HN 0.008 nan 8.250 nan 0.000 0.450 185 R N 3.380 123.880 120.500 0.000 0.000 4.792 185 R HA 0.096 4.436 4.340 -0.000 0.000 0.205 185 R C -0.412 175.887 176.300 -0.002 0.000 1.875 185 R CA -0.299 55.801 56.100 -0.001 0.000 1.588 185 R CB -0.236 30.064 30.300 -0.001 0.000 1.401 185 R HN 0.413 nan 8.270 nan 0.000 0.834 186 K N 0.058 120.457 120.400 -0.002 0.000 2.163 186 K HA 0.072 4.392 4.320 -0.000 0.000 0.267 186 K C 0.750 177.349 176.600 -0.003 0.000 1.098 186 K CA 0.178 56.464 56.287 -0.002 0.000 1.062 186 K CB 0.429 32.928 32.500 -0.001 0.000 1.033 186 K HN 0.216 nan 8.250 nan 0.000 0.396 187 R N 1.083 121.582 120.500 -0.003 0.000 2.534 187 R HA 0.206 4.546 4.340 -0.000 0.000 0.438 187 R C 1.060 177.359 176.300 -0.003 0.000 0.913 187 R CA 0.290 56.388 56.100 -0.003 0.000 1.130 187 R CB -0.641 29.656 30.300 -0.004 0.000 1.611 187 R HN 0.598 nan 8.270 nan 0.000 0.571 188 K N -0.561 119.838 120.400 -0.002 0.000 2.446 188 K HA 0.702 5.022 4.320 -0.000 0.000 0.238 188 K C 1.490 178.089 176.600 -0.001 0.000 1.193 188 K CA 1.696 57.982 56.287 -0.002 0.000 0.782 188 K CB -0.613 31.887 32.500 -0.001 0.000 1.506 188 K HN 2.067 nan 8.250 nan 0.000 0.417 189 C N 0.000 119.299 119.300 -0.001 0.000 2.653 189 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 189 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 189 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 189 C HN 0.000 nan 8.230 nan 0.000 0.568