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 3hp0_1_A DATA FIRST_RESID 5 DATA SEQUENCE TYQTIKVRFQ ASVCYITFHR PEANNTINDT LIEECLQVLN QCETSTVTVV DATA SEQUENCE VLEGLPEVFC FGADFQEIYQ EXKRGRKQAS SQEPLYDLWX KLQTGPYVTI DATA SEQUENCE SHVRGKVNAG GLGFVSATDI AIADQTASFS LSELLFGLYP ACVLPFLIRR DATA SEQUENCE IGRQKAHYXT LXTKPISVQE ASEWGLIDAF DAESDVLLRK HLLRLRRLNK DATA SEQUENCE KGIAHYKQFX SSLDHQVSRA KATALTANQD XFSDPQNQXG IIRYVETGQF 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.471 174.700 -0.382 0.000 1.109 5 T CA 0.000 61.825 62.100 -0.458 0.000 1.349 5 T CB 0.000 68.764 68.868 -0.173 0.000 0.612 6 Y N 1.298 121.614 120.300 0.027 0.000 2.554 6 Y HA -0.235 4.315 4.550 -0.000 0.000 0.023 6 Y C 0.988 176.902 175.900 0.024 0.000 1.752 6 Y CA -0.160 57.957 58.100 0.028 0.000 1.386 6 Y CB -0.475 38.003 38.460 0.030 0.000 2.034 6 Y HN 0.114 nan 8.280 nan 0.000 0.261 7 Q N 0.722 120.635 119.800 0.188 0.000 2.376 7 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 7 Q C 1.675 177.738 176.000 0.104 0.000 0.921 7 Q CA 1.443 57.312 55.803 0.109 0.000 0.911 7 Q CB 0.373 29.157 28.738 0.077 0.000 1.032 7 Q HN 0.857 nan 8.270 nan 0.000 0.510 8 T N -2.667 111.963 114.554 0.125 0.000 2.975 8 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 8 T C 0.713 175.483 174.700 0.116 0.000 1.003 8 T CA -0.353 61.809 62.100 0.103 0.000 0.932 8 T CB 0.083 69.004 68.868 0.089 0.000 1.087 8 T HN 0.180 nan 8.240 nan 0.000 0.512 9 I N -1.705 118.923 120.570 0.096 0.000 2.934 9 I HA 0.695 4.865 4.170 -0.000 0.000 0.306 9 I C -1.693 174.442 176.117 0.030 0.000 1.110 9 I CA -1.660 59.646 61.300 0.010 0.000 1.019 9 I CB 2.502 40.423 38.000 -0.131 0.000 1.227 9 I HN -0.243 nan 8.210 nan 0.000 0.434 10 K N 3.918 124.300 120.400 -0.029 0.000 2.367 10 K HA 0.614 4.934 4.320 -0.000 0.000 0.263 10 K C -1.090 175.489 176.600 -0.036 0.000 1.000 10 K CA -0.729 55.569 56.287 0.019 0.000 0.891 10 K CB 2.327 34.827 32.500 -0.001 0.000 1.117 10 K HN 0.413 nan 8.250 nan 0.000 0.443 11 V N 3.118 123.055 119.914 0.038 0.000 2.617 11 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 11 V C 0.150 176.261 176.094 0.028 0.000 1.048 11 V CA -0.727 61.551 62.300 -0.036 0.000 0.964 11 V CB 1.291 33.127 31.823 0.021 0.000 1.004 11 V HN 0.734 nan 8.190 nan 0.000 0.466 12 R N 3.167 123.634 120.500 -0.055 0.000 2.585 12 R HA 0.367 4.707 4.340 -0.000 0.000 0.288 12 R C -2.031 174.300 176.300 0.051 0.000 1.194 12 R CA -0.393 55.743 56.100 0.061 0.000 1.006 12 R CB 1.152 31.469 30.300 0.028 0.000 1.229 12 R HN 0.548 nan 8.270 nan 0.000 0.412 13 F N 2.183 122.197 119.950 0.107 0.000 2.371 13 F HA 0.409 4.936 4.527 -0.000 0.000 0.329 13 F C 0.597 176.471 175.800 0.123 0.000 1.107 13 F CA 0.030 58.092 58.000 0.103 0.000 1.137 13 F CB 1.375 40.408 39.000 0.055 0.000 1.214 13 F HN 0.256 nan 8.300 nan 0.000 0.536 14 Q N 2.111 122.099 119.800 0.313 0.000 2.526 14 Q HA 0.510 4.850 4.340 -0.000 0.000 0.238 14 Q C -0.012 176.094 176.000 0.176 0.000 0.866 14 Q CA -0.201 55.739 55.803 0.228 0.000 0.801 14 Q CB 1.921 30.813 28.738 0.256 0.000 1.380 14 Q HN 0.941 nan 8.270 nan 0.000 0.446 15 A N 1.588 124.492 122.820 0.140 0.000 5.255 15 A HA -0.295 4.025 4.320 -0.000 0.000 0.295 15 A C 0.807 178.459 177.584 0.114 0.000 2.040 15 A CA 1.579 53.677 52.037 0.102 0.000 0.716 15 A CB -1.925 17.124 19.000 0.083 0.000 1.229 15 A HN 1.079 nan 8.150 nan 0.000 0.358 16 S N -0.713 115.040 115.700 0.088 0.000 2.614 16 S HA 0.528 4.998 4.470 -0.000 0.000 0.230 16 S C 0.011 174.644 174.600 0.056 0.000 0.952 16 S CA 0.413 58.664 58.200 0.084 0.000 0.949 16 S CB -0.055 63.184 63.200 0.064 0.000 0.786 16 S HN 1.436 nan 8.310 nan 0.000 0.478 17 V N 1.169 121.104 119.914 0.036 0.000 2.628 17 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 17 V C -0.234 175.739 176.094 -0.201 0.000 1.045 17 V CA -1.111 61.117 62.300 -0.120 0.000 0.905 17 V CB 1.483 33.186 31.823 -0.200 0.000 0.997 17 V HN 0.546 nan 8.190 nan 0.000 0.436 18 C N 5.282 124.327 119.300 -0.425 0.000 2.369 18 C HA 0.708 5.168 4.460 -0.000 0.000 0.322 18 C C -0.918 173.694 174.990 -0.629 0.000 1.258 18 C CA -0.664 57.991 59.018 -0.606 0.000 1.487 18 C CB -0.110 27.199 27.740 -0.719 0.000 2.165 18 C HN 0.795 nan 8.230 nan 0.000 0.483 19 Y N 5.844 125.916 120.300 -0.380 0.000 2.335 19 Y HA 0.598 5.147 4.550 -0.000 0.000 0.339 19 Y C 0.537 176.231 175.900 -0.342 0.000 0.987 19 Y CA -0.477 57.449 58.100 -0.290 0.000 1.140 19 Y CB 0.857 39.200 38.460 -0.195 0.000 1.173 19 Y HN 0.505 nan 8.280 nan 0.000 0.486 20 I N 3.840 124.250 120.570 -0.266 0.000 2.330 20 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 20 I C -0.488 175.323 176.117 -0.510 0.000 1.001 20 I CA -0.280 60.780 61.300 -0.400 0.000 1.193 20 I CB 1.324 39.037 38.000 -0.478 0.000 1.345 20 I HN 0.566 nan 8.210 nan 0.000 0.461 21 T N 6.460 120.766 114.554 -0.414 0.000 2.786 21 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 21 T C -0.324 174.173 174.700 -0.339 0.000 0.992 21 T CA -0.394 61.483 62.100 -0.372 0.000 0.954 21 T CB 0.405 69.177 68.868 -0.159 0.000 0.934 21 T HN 0.053 nan 8.240 nan 0.000 0.440 22 F N 2.273 122.158 119.950 -0.108 0.000 2.466 22 F HA 0.331 4.858 4.527 -0.000 0.000 0.363 22 F C 1.620 177.377 175.800 -0.071 0.000 1.109 22 F CA -0.556 57.376 58.000 -0.113 0.000 1.161 22 F CB -0.376 38.526 39.000 -0.164 0.000 1.117 22 F HN 0.816 nan 8.300 nan 0.000 0.539 23 H N 1.772 120.915 119.070 0.122 0.000 2.556 23 H HA 0.755 5.311 4.556 -0.000 0.000 0.240 23 H C 0.309 175.674 175.328 0.062 0.000 1.543 23 H CA -0.381 55.708 56.048 0.067 0.000 1.287 23 H CB 0.165 29.954 29.762 0.046 0.000 1.529 23 H HN 0.780 nan 8.280 nan 0.000 0.553 24 R N 1.550 122.081 120.500 0.051 0.000 2.653 24 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 24 R C -2.013 174.293 176.300 0.011 0.000 1.603 24 R CA -0.211 55.904 56.100 0.026 0.000 1.671 24 R CB -0.377 29.930 30.300 0.012 0.000 1.300 24 R HN 0.630 nan 8.270 nan 0.000 0.668 25 P HA 0.016 nan 4.420 nan 0.000 0.222 25 P C 1.321 178.621 177.300 -0.001 0.000 1.153 25 P CA 1.873 64.976 63.100 0.004 0.000 0.798 25 P CB 0.286 31.988 31.700 0.004 0.000 0.796 26 E N -1.365 118.835 120.200 0.000 0.000 2.435 26 E HA 0.465 4.815 4.350 -0.000 0.000 0.195 26 E C 1.317 177.914 176.600 -0.005 0.000 1.029 26 E CA 1.001 57.400 56.400 -0.002 0.000 0.865 26 E CB -0.274 29.425 29.700 -0.001 0.000 0.833 26 E HN 0.598 nan 8.360 nan 0.000 0.510 27 A N -0.154 122.662 122.820 -0.007 0.000 2.985 27 A HA 0.525 4.845 4.320 -0.000 0.000 0.303 27 A C 0.853 178.429 177.584 -0.013 0.000 1.048 27 A CA 0.546 52.577 52.037 -0.010 0.000 1.016 27 A CB -1.516 17.476 19.000 -0.012 0.000 1.118 27 A HN 1.257 nan 8.150 nan 0.000 0.529 28 N N 0.175 118.867 118.700 -0.012 0.000 2.777 28 N HA 0.092 4.832 4.740 -0.000 0.000 0.301 28 N C 0.912 176.407 175.510 -0.024 0.000 1.107 28 N CA 1.723 54.764 53.050 -0.015 0.000 0.790 28 N CB -2.270 36.209 38.487 -0.013 0.000 0.980 28 N HN 2.319 nan 8.380 nan 0.000 0.584 29 N N -2.519 116.164 118.700 -0.028 0.000 2.677 29 N HA 0.131 4.871 4.740 -0.000 0.000 0.249 29 N C 1.229 176.686 175.510 -0.088 0.000 1.073 29 N CA 2.611 55.628 53.050 -0.056 0.000 0.737 29 N CB -2.069 36.387 38.487 -0.052 0.000 0.999 29 N HN 2.515 nan 8.380 nan 0.000 0.543 30 T N -1.743 112.778 114.554 -0.055 0.000 2.813 30 T HA 0.814 5.164 4.350 -0.000 0.000 0.297 30 T C 1.079 175.741 174.700 -0.064 0.000 1.036 30 T CA 0.616 62.691 62.100 -0.043 0.000 1.044 30 T CB 0.204 69.059 68.868 -0.022 0.000 0.993 30 T HN 1.954 nan 8.240 nan 0.000 0.535 31 I N 1.027 121.576 120.570 -0.035 0.000 2.336 31 I HA 0.715 4.885 4.170 -0.000 0.000 0.292 31 I C 0.452 176.548 176.117 -0.035 0.000 0.991 31 I CA -0.390 60.890 61.300 -0.034 0.000 1.227 31 I CB -0.411 37.605 38.000 0.026 0.000 1.366 31 I HN 1.247 nan 8.210 nan 0.000 0.466 32 N N 2.616 121.295 118.700 -0.035 0.000 2.909 32 N HA 0.519 5.259 4.740 -0.000 0.000 0.326 32 N C 0.542 176.029 175.510 -0.039 0.000 1.368 32 N CA 0.573 53.603 53.050 -0.034 0.000 0.797 32 N CB 0.155 38.630 38.487 -0.019 0.000 1.150 32 N HN 0.769 nan 8.380 nan 0.000 0.550 33 D N -2.316 118.065 120.400 -0.032 0.000 2.454 33 D HA 0.140 4.780 4.640 -0.000 0.000 0.214 33 D C 1.400 177.694 176.300 -0.011 0.000 1.088 33 D CA 0.493 54.472 54.000 -0.035 0.000 0.855 33 D CB 0.668 41.444 40.800 -0.040 0.000 1.025 33 D HN 0.474 nan 8.370 nan 0.000 0.502 34 T N 0.741 115.298 114.554 0.004 0.000 2.896 34 T HA -0.011 4.339 4.350 -0.000 0.000 0.263 34 T C 1.909 176.635 174.700 0.043 0.000 1.050 34 T CA 0.276 62.393 62.100 0.028 0.000 1.140 34 T CB -0.111 68.779 68.868 0.037 0.000 0.877 34 T HN 0.101 nan 8.240 nan 0.000 0.457 35 L N 0.846 122.090 121.223 0.035 0.000 2.079 35 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 35 L C 2.175 179.083 176.870 0.064 0.000 1.081 35 L CA 1.520 56.391 54.840 0.052 0.000 0.752 35 L CB -0.350 41.722 42.059 0.021 0.000 0.896 35 L HN 0.254 nan 8.230 nan 0.000 0.433 36 I N -0.338 120.253 120.570 0.034 0.000 2.252 36 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 36 I C 2.519 178.651 176.117 0.025 0.000 1.102 36 I CA 1.275 62.586 61.300 0.019 0.000 1.385 36 I CB -0.327 37.643 38.000 -0.051 0.000 1.064 36 I HN 0.341 nan 8.210 nan 0.000 0.414 37 E N 1.569 121.785 120.200 0.026 0.000 2.047 37 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 37 E C 1.949 178.584 176.600 0.059 0.000 0.987 37 E CA 1.596 58.020 56.400 0.039 0.000 0.799 37 E CB -0.102 29.624 29.700 0.042 0.000 0.752 37 E HN 0.408 nan 8.360 nan 0.000 0.449 38 E N -0.735 119.504 120.200 0.064 0.000 2.110 38 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 38 E C 2.219 178.772 176.600 -0.079 0.000 0.988 38 E CA 1.221 57.641 56.400 0.033 0.000 0.804 38 E CB -0.175 29.535 29.700 0.016 0.000 0.745 38 E HN 0.354 nan 8.360 nan 0.000 0.458 39 C N 0.399 119.690 119.300 -0.016 0.000 2.476 39 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 39 C C 2.557 177.558 174.990 0.019 0.000 1.274 39 C CA 0.304 59.324 59.018 0.003 0.000 1.713 39 C CB -0.844 26.977 27.740 0.135 0.000 2.039 39 C HN 0.406 nan 8.230 nan 0.000 0.484 40 L N 0.638 121.886 121.223 0.043 0.000 2.127 40 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 40 L C 2.763 179.669 176.870 0.060 0.000 1.089 40 L CA 1.652 56.524 54.840 0.053 0.000 0.757 40 L CB -0.807 41.279 42.059 0.044 0.000 0.899 40 L HN 0.515 nan 8.230 nan 0.000 0.434 41 Q N -0.043 119.793 119.800 0.060 0.000 2.119 41 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 41 Q C 2.240 178.296 176.000 0.093 0.000 0.972 41 Q CA 1.505 57.364 55.803 0.094 0.000 0.847 41 Q CB 0.162 28.989 28.738 0.148 0.000 0.903 41 Q HN 0.371 nan 8.270 nan 0.000 0.433 42 V N 1.078 121.004 119.914 0.019 0.000 2.453 42 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 42 V C 2.285 178.385 176.094 0.009 0.000 1.048 42 V CA 1.213 63.511 62.300 -0.005 0.000 1.049 42 V CB -0.403 31.314 31.823 -0.177 0.000 0.672 42 V HN 0.392 nan 8.190 nan 0.000 0.457 43 L N 0.067 121.291 121.223 0.002 0.000 2.141 43 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 43 L C 2.416 179.367 176.870 0.135 0.000 1.094 43 L CA 1.148 56.003 54.840 0.024 0.000 0.763 43 L CB -0.648 41.463 42.059 0.087 0.000 0.908 43 L HN 0.395 nan 8.230 nan 0.000 0.437 44 N N 0.016 118.789 118.700 0.121 0.000 2.244 44 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 44 N C 1.843 177.432 175.510 0.133 0.000 1.016 44 N CA 1.095 54.221 53.050 0.126 0.000 0.866 44 N CB -0.041 38.505 38.487 0.098 0.000 0.980 44 N HN 0.482 nan 8.380 nan 0.000 0.430 45 Q N -0.285 119.598 119.800 0.139 0.000 2.119 45 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 45 Q C 2.001 178.106 176.000 0.176 0.000 0.972 45 Q CA 0.993 56.889 55.803 0.154 0.000 0.847 45 Q CB -0.011 28.857 28.738 0.217 0.000 0.903 45 Q HN 0.410 nan 8.270 nan 0.000 0.433 46 C N 0.557 119.965 119.300 0.180 0.000 2.500 46 C HA -0.025 4.435 4.460 -0.000 0.000 0.273 46 C C 2.346 177.525 174.990 0.315 0.000 1.428 46 C CA 0.294 59.425 59.018 0.188 0.000 1.766 46 C CB -0.652 27.044 27.740 -0.074 0.000 1.817 46 C HN 0.534 nan 8.230 nan 0.000 0.543 47 E N 2.190 122.563 120.200 0.289 0.000 2.058 47 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 47 E C 2.033 178.711 176.600 0.129 0.000 0.997 47 E CA 2.688 59.223 56.400 0.225 0.000 0.801 47 E CB -0.186 29.605 29.700 0.152 0.000 0.746 47 E HN 0.661 nan 8.360 nan 0.000 0.450 48 T N -2.511 112.107 114.554 0.108 0.000 2.971 48 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 48 T C 1.063 175.804 174.700 0.069 0.000 1.022 48 T CA 0.110 62.253 62.100 0.070 0.000 0.980 48 T CB -0.385 68.513 68.868 0.050 0.000 1.044 48 T HN 0.186 nan 8.240 nan 0.000 0.501 49 S N 1.560 117.312 115.700 0.087 0.000 2.641 49 S HA 0.126 4.596 4.470 -0.000 0.000 0.251 49 S C 1.374 176.020 174.600 0.077 0.000 1.332 49 S CA 0.301 58.541 58.200 0.067 0.000 0.968 49 S CB -0.020 63.222 63.200 0.069 0.000 0.987 49 S HN 0.279 nan 8.310 nan 0.000 0.587 50 T N -0.450 114.141 114.554 0.062 0.000 3.148 50 T HA 0.111 4.461 4.350 -0.000 0.000 0.253 50 T C 0.538 175.294 174.700 0.094 0.000 1.134 50 T CA 0.192 62.332 62.100 0.066 0.000 1.051 50 T CB -1.262 67.632 68.868 0.044 0.000 0.959 50 T HN 0.719 nan 8.240 nan 0.000 0.525 51 V N 2.228 122.220 119.914 0.130 0.000 2.686 51 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 51 V C 1.116 177.294 176.094 0.140 0.000 1.055 51 V CA 0.789 63.172 62.300 0.138 0.000 1.050 51 V CB 1.282 33.206 31.823 0.168 0.000 0.984 51 V HN 0.486 nan 8.190 nan 0.000 0.482 52 T N 2.168 116.787 114.554 0.108 0.000 2.975 52 T HA 0.367 4.717 4.350 -0.000 0.000 0.261 52 T C 0.150 174.923 174.700 0.121 0.000 0.984 52 T CA 0.282 62.459 62.100 0.128 0.000 0.911 52 T CB 0.192 69.114 68.868 0.089 0.000 1.127 52 T HN 0.737 nan 8.240 nan 0.000 0.514 53 V N 1.495 121.428 119.914 0.033 0.000 2.760 53 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 53 V C -1.040 174.943 176.094 -0.185 0.000 1.077 53 V CA -0.954 61.325 62.300 -0.036 0.000 0.910 53 V CB 2.358 34.144 31.823 -0.063 0.000 1.008 53 V HN 0.182 nan 8.190 nan 0.000 0.424 54 V N 4.446 124.225 119.914 -0.225 0.000 2.444 54 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 54 V C -0.391 175.531 176.094 -0.287 0.000 1.022 54 V CA -0.601 61.491 62.300 -0.347 0.000 0.850 54 V CB 1.940 33.498 31.823 -0.442 0.000 0.992 54 V HN 0.611 nan 8.190 nan 0.000 0.426 55 V N 6.114 125.796 119.914 -0.388 0.000 2.483 55 V HA 0.544 4.663 4.120 -0.000 0.000 0.295 55 V C -0.514 175.454 176.094 -0.209 0.000 1.035 55 V CA -0.628 61.504 62.300 -0.280 0.000 0.896 55 V CB 1.767 33.364 31.823 -0.375 0.000 0.986 55 V HN 0.582 nan 8.190 nan 0.000 0.447 56 L N 5.274 126.425 121.223 -0.120 0.000 2.329 56 L HA 0.758 5.098 4.340 -0.000 0.000 0.279 56 L C 0.149 176.958 176.870 -0.102 0.000 1.014 56 L CA 0.252 54.978 54.840 -0.190 0.000 0.814 56 L CB 1.418 43.436 42.059 -0.069 0.000 1.257 56 L HN 0.982 nan 8.230 nan 0.000 0.424 57 E N 0.832 120.897 120.200 -0.227 0.000 2.000 57 E HA 0.637 4.987 4.350 -0.000 0.000 0.219 57 E C -0.204 176.332 176.600 -0.107 0.000 1.483 57 E CA -0.671 55.685 56.400 -0.074 0.000 0.979 57 E CB 0.597 30.332 29.700 0.059 0.000 1.735 57 E HN 0.599 nan 8.360 nan 0.000 0.555 58 G N -1.289 107.481 108.800 -0.049 0.000 2.288 58 G HA2 0.227 4.187 3.960 -0.000 0.000 0.205 58 G HA3 0.227 4.187 3.960 -0.000 0.000 0.205 58 G C -0.283 174.613 174.900 -0.007 0.000 1.071 58 G CA 0.080 45.161 45.100 -0.031 0.000 0.788 58 G HN 1.229 nan 8.290 nan 0.000 0.491 59 L N -1.748 119.450 121.223 -0.041 0.000 2.556 59 L HA 0.993 5.333 4.340 -0.000 0.000 0.243 59 L C -0.553 176.273 176.870 -0.074 0.000 1.331 59 L CA -0.125 54.686 54.840 -0.048 0.000 0.927 59 L CB 0.516 42.544 42.059 -0.052 0.000 1.219 59 L HN 0.428 nan 8.230 nan 0.000 0.490 60 P HA 0.061 nan 4.420 nan 0.000 0.216 60 P C 0.782 178.047 177.300 -0.059 0.000 1.150 60 P CA 3.064 66.132 63.100 -0.053 0.000 0.843 60 P CB 0.316 31.995 31.700 -0.035 0.000 0.787 61 E N -3.773 116.393 120.200 -0.056 0.000 2.801 61 E HA 0.575 4.925 4.350 -0.000 0.000 0.212 61 E C -0.073 176.486 176.600 -0.069 0.000 0.963 61 E CA 0.777 57.139 56.400 -0.062 0.000 1.247 61 E CB 0.433 30.105 29.700 -0.048 0.000 1.076 61 E HN 0.844 nan 8.360 nan 0.000 0.504 62 V N -1.554 118.321 119.914 -0.065 0.000 2.857 62 V HA 0.555 4.675 4.120 -0.000 0.000 0.267 62 V C 0.892 176.960 176.094 -0.043 0.000 1.193 62 V CA -0.088 62.175 62.300 -0.061 0.000 0.933 62 V CB -0.380 31.416 31.823 -0.045 0.000 1.073 62 V HN 0.758 nan 8.190 nan 0.000 0.479 63 F N 1.038 120.961 119.950 -0.046 0.000 2.146 63 F HA 0.428 4.955 4.527 -0.000 0.000 0.298 63 F C 1.417 177.201 175.800 -0.026 0.000 1.096 63 F CA 1.486 59.484 58.000 -0.003 0.000 1.275 63 F CB -0.479 38.531 39.000 0.017 0.000 1.008 63 F HN 2.453 nan 8.300 nan 0.000 0.480 64 C N -2.479 116.798 119.300 -0.039 0.000 3.193 64 C HA 0.557 5.017 4.460 -0.000 0.000 0.443 64 C C 0.857 175.849 174.990 0.004 0.000 0.949 64 C CA -0.769 58.214 59.018 -0.059 0.000 1.110 64 C CB -0.808 26.853 27.740 -0.131 0.000 1.558 64 C HN 1.623 nan 8.230 nan 0.000 0.643 65 F N 1.315 121.269 119.950 0.008 0.000 2.164 65 F HA 0.763 5.290 4.527 -0.000 0.000 0.287 65 F C 1.616 177.461 175.800 0.075 0.000 1.086 65 F CA 2.183 60.203 58.000 0.033 0.000 1.249 65 F CB -0.574 38.438 39.000 0.021 0.000 1.059 65 F HN 2.478 nan 8.300 nan 0.000 0.490 66 G N -1.741 107.106 108.800 0.077 0.000 2.441 66 G HA2 0.546 4.506 3.960 -0.000 0.000 0.222 66 G HA3 0.546 4.506 3.960 -0.000 0.000 0.222 66 G C -0.487 174.465 174.900 0.087 0.000 1.254 66 G CA -0.066 45.106 45.100 0.119 0.000 0.959 66 G HN 1.578 nan 8.290 nan 0.000 0.474 67 A N 0.472 123.347 122.820 0.092 0.000 2.484 67 A HA 0.549 4.869 4.320 -0.000 0.000 0.268 67 A C 0.736 178.336 177.584 0.027 0.000 1.114 67 A CA 1.360 53.422 52.037 0.042 0.000 0.780 67 A CB -1.183 17.842 19.000 0.041 0.000 1.061 67 A HN 2.045 nan 8.150 nan 0.000 0.505 68 D N 0.206 120.606 120.400 -0.001 0.000 2.525 68 D HA 0.366 5.006 4.640 -0.000 0.000 0.235 68 D C 0.807 177.102 176.300 -0.009 0.000 1.137 68 D CA 0.547 54.542 54.000 -0.007 0.000 0.868 68 D CB 0.012 40.800 40.800 -0.019 0.000 1.180 68 D HN 1.251 nan 8.370 nan 0.000 0.465 69 F N -0.378 119.565 119.950 -0.012 0.000 2.274 69 F HA 0.376 4.903 4.527 -0.000 0.000 0.288 69 F C 3.023 178.805 175.800 -0.029 0.000 1.069 69 F CA 1.560 59.546 58.000 -0.023 0.000 1.343 69 F CB -1.168 37.799 39.000 -0.054 0.000 1.089 69 F HN 0.801 nan 8.300 nan 0.000 0.517 70 Q N 0.724 120.507 119.800 -0.028 0.000 2.297 70 Q HA -0.078 4.262 4.340 -0.000 0.000 0.208 70 Q C 1.744 177.730 176.000 -0.023 0.000 0.981 70 Q CA 2.829 58.616 55.803 -0.026 0.000 0.876 70 Q CB -1.939 26.787 28.738 -0.021 0.000 0.921 70 Q HN 0.994 nan 8.270 nan 0.000 0.446 71 E N -0.332 119.853 120.200 -0.025 0.000 2.086 71 E HA 0.199 4.549 4.350 -0.000 0.000 0.190 71 E C 2.276 178.855 176.600 -0.034 0.000 0.975 71 E CA 1.673 58.056 56.400 -0.030 0.000 0.813 71 E CB -1.073 28.606 29.700 -0.035 0.000 0.768 71 E HN 1.296 nan 8.360 nan 0.000 0.457 72 I N -0.055 120.495 120.570 -0.032 0.000 2.614 72 I HA 0.196 4.366 4.170 -0.000 0.000 0.258 72 I C 2.720 178.834 176.117 -0.004 0.000 1.189 72 I CA 2.265 63.551 61.300 -0.024 0.000 1.462 72 I CB -1.962 36.049 38.000 0.019 0.000 1.092 72 I HN 0.763 nan 8.210 nan 0.000 0.442 73 Y N -0.995 119.297 120.300 -0.012 0.000 2.239 73 Y HA 0.172 4.722 4.550 -0.000 0.000 0.293 73 Y C 2.826 178.718 175.900 -0.014 0.000 1.126 73 Y CA 2.210 60.302 58.100 -0.013 0.000 1.128 73 Y CB -1.274 37.172 38.460 -0.024 0.000 1.066 73 Y HN 0.612 nan 8.280 nan 0.000 0.516 74 Q N 1.250 121.040 119.800 -0.017 0.000 2.217 74 Q HA 0.003 4.343 4.340 -0.000 0.000 0.209 74 Q C 1.360 177.351 176.000 -0.015 0.000 0.988 74 Q CA 2.620 58.413 55.803 -0.015 0.000 0.878 74 Q CB -1.752 26.977 28.738 -0.016 0.000 0.909 74 Q HN 1.145 nan 8.270 nan 0.000 0.424 78 R N -0.842 119.653 120.500 -0.007 0.000 2.977 78 R HA 0.734 5.074 4.340 -0.000 0.000 0.161 78 R C 1.730 178.026 176.300 -0.007 0.000 0.805 78 R CA 1.654 57.749 56.100 -0.008 0.000 1.044 78 R CB 0.252 30.546 30.300 -0.010 0.000 1.433 78 R HN 1.506 nan 8.270 nan 0.000 0.570 79 G N -2.088 106.708 108.800 -0.007 0.000 4.660 79 G HA2 0.419 4.379 3.960 -0.000 0.000 0.217 79 G HA3 0.419 4.379 3.960 -0.000 0.000 0.217 79 G C 0.490 175.386 174.900 -0.006 0.000 0.646 79 G CA 0.590 45.686 45.100 -0.006 0.000 0.852 79 G HN 0.911 nan 8.290 nan 0.000 0.640 80 R N 0.568 121.063 120.500 -0.008 0.000 2.501 80 R HA 0.520 4.860 4.340 -0.000 0.000 0.319 80 R C 0.164 176.464 176.300 -0.001 0.000 0.913 80 R CA 1.156 57.251 56.100 -0.008 0.000 1.104 80 R CB -1.016 29.278 30.300 -0.009 0.000 0.901 80 R HN 1.401 nan 8.270 nan 0.000 0.407 81 K N 1.068 121.467 120.400 -0.002 0.000 2.675 81 K HA 0.696 5.016 4.320 -0.000 0.000 0.224 81 K C 0.153 176.754 176.600 0.002 0.000 1.003 81 K CA 0.508 56.796 56.287 0.002 0.000 1.034 81 K CB 0.146 32.646 32.500 0.001 0.000 1.218 81 K HN 2.537 nan 8.250 nan 0.000 0.507 82 Q N -1.015 118.791 119.800 0.009 0.000 3.108 82 Q HA 0.457 4.797 4.340 -0.000 0.000 0.082 82 Q C 0.178 176.177 176.000 -0.001 0.000 1.629 82 Q CA 0.348 56.157 55.803 0.011 0.000 0.279 82 Q CB -2.298 26.443 28.738 0.005 0.000 0.574 82 Q HN 2.626 nan 8.270 nan 0.000 0.322 83 A N 1.343 124.167 122.820 0.006 0.000 2.475 83 A HA 0.848 5.168 4.320 -0.000 0.000 0.239 83 A C 1.157 178.698 177.584 -0.073 0.000 1.087 83 A CA 0.940 52.951 52.037 -0.043 0.000 0.779 83 A CB -0.092 18.887 19.000 -0.035 0.000 1.036 83 A HN 2.614 nan 8.150 nan 0.000 0.506 84 S N 0.431 116.057 115.700 -0.123 0.000 2.508 84 S HA 0.557 5.027 4.470 -0.000 0.000 0.284 84 S C 0.533 175.059 174.600 -0.123 0.000 1.192 84 S CA 0.043 58.177 58.200 -0.110 0.000 1.070 84 S CB 0.164 63.295 63.200 -0.114 0.000 1.004 84 S HN 1.956 nan 8.310 nan 0.000 0.493 85 S N 2.249 117.895 115.700 -0.090 0.000 2.563 85 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 85 S C 0.142 174.680 174.600 -0.103 0.000 1.331 85 S CA -0.052 58.097 58.200 -0.085 0.000 1.047 85 S CB 0.548 63.709 63.200 -0.065 0.000 0.859 85 S HN 0.643 nan 8.310 nan 0.000 0.514 86 Q N 1.001 120.742 119.800 -0.098 0.000 2.179 86 Q HA 0.163 4.503 4.340 -0.000 0.000 0.213 86 Q C 1.448 177.397 176.000 -0.086 0.000 0.833 86 Q CA 0.153 55.888 55.803 -0.114 0.000 0.990 86 Q CB 0.107 28.787 28.738 -0.097 0.000 1.132 86 Q HN 1.020 nan 8.270 nan 0.000 0.493 87 E N 1.507 121.666 120.200 -0.067 0.000 2.097 87 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 87 E C -0.968 175.613 176.600 -0.032 0.000 1.000 87 E CA 1.443 57.820 56.400 -0.039 0.000 0.804 87 E CB -0.219 29.453 29.700 -0.047 0.000 0.740 87 E HN 0.171 nan 8.360 nan 0.000 0.454 88 P HA -0.155 nan 4.420 nan 0.000 0.215 88 P C 1.488 178.685 177.300 -0.171 0.000 1.157 88 P CA 0.965 64.013 63.100 -0.086 0.000 0.868 88 P CB -0.082 31.569 31.700 -0.082 0.000 0.788 89 L N -1.758 119.297 121.223 -0.281 0.000 2.017 89 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 89 L C 2.357 178.773 176.870 -0.757 0.000 1.073 89 L CA 1.813 56.286 54.840 -0.612 0.000 0.745 89 L CB -1.483 40.150 42.059 -0.710 0.000 0.894 89 L HN -0.090 nan 8.230 nan 0.000 0.432 90 Y N 0.293 120.309 120.300 -0.472 0.000 2.145 90 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 90 Y C 2.336 178.225 175.900 -0.018 0.000 1.145 90 Y CA 2.132 60.136 58.100 -0.160 0.000 1.148 90 Y CB -0.135 38.339 38.460 0.024 0.000 0.981 90 Y HN 0.319 nan 8.280 nan 0.000 0.507 91 D N -0.137 120.350 120.400 0.145 0.000 2.178 91 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 91 D C 2.101 178.422 176.300 0.035 0.000 0.974 91 D CA 1.076 55.149 54.000 0.122 0.000 0.841 91 D CB -0.338 40.508 40.800 0.077 0.000 0.953 91 D HN 0.354 nan 8.370 nan 0.000 0.478 92 L N 0.367 121.536 121.223 -0.091 0.000 1.994 92 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 92 L C 0.649 177.504 176.870 -0.025 0.000 1.071 92 L CA 1.173 55.964 54.840 -0.082 0.000 0.745 92 L CB -0.500 41.440 42.059 -0.198 0.000 0.892 92 L HN -0.053 nan 8.230 nan 0.000 0.431 96 L N 2.417 123.754 121.223 0.189 0.000 2.081 96 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 96 L C 1.813 178.790 176.870 0.178 0.000 1.080 96 L CA 1.949 56.917 54.840 0.213 0.000 0.754 96 L CB -0.674 41.477 42.059 0.152 0.000 0.893 96 L HN 0.351 nan 8.230 nan 0.000 0.433 97 Q N -2.066 117.819 119.800 0.141 0.000 2.389 97 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 97 Q C 1.558 177.592 176.000 0.056 0.000 0.944 97 Q CA 1.306 57.177 55.803 0.114 0.000 0.908 97 Q CB 0.189 29.018 28.738 0.151 0.000 1.002 97 Q HN 0.475 nan 8.270 nan 0.000 0.493 98 T N -0.557 114.020 114.554 0.040 0.000 2.978 98 T HA 0.120 4.470 4.350 -0.000 0.000 0.248 98 T C 0.806 175.425 174.700 -0.134 0.000 1.018 98 T CA 0.284 62.366 62.100 -0.031 0.000 1.026 98 T CB 0.345 69.208 68.868 -0.008 0.000 1.032 98 T HN 0.294 nan 8.240 nan 0.000 0.485 99 G N 3.479 112.155 108.800 -0.207 0.000 2.630 99 G HA2 0.257 4.217 3.960 -0.000 0.000 0.236 99 G HA3 0.257 4.217 3.960 -0.000 0.000 0.236 99 G C -2.139 172.220 174.900 -0.902 0.000 1.248 99 G CA -0.880 43.837 45.100 -0.638 0.000 0.844 99 G HN 0.097 nan 8.290 nan 0.000 0.588 100 P HA 0.167 nan 4.420 nan 0.000 0.230 100 P C -1.447 175.597 177.300 -0.427 0.000 1.791 100 P CA 0.257 63.063 63.100 -0.490 0.000 1.020 100 P CB -0.745 30.798 31.700 -0.261 0.000 1.977 101 Y N -2.685 117.637 120.300 0.036 0.000 2.661 101 Y HA 0.291 4.841 4.550 -0.000 0.000 0.339 101 Y C -1.248 174.679 175.900 0.044 0.000 1.186 101 Y CA -1.891 56.230 58.100 0.036 0.000 1.137 101 Y CB 0.122 38.594 38.460 0.021 0.000 1.354 101 Y HN -0.282 nan 8.280 nan 0.000 0.469 102 V N 2.777 122.854 119.914 0.272 0.000 2.432 102 V HA 0.511 4.631 4.120 -0.000 0.000 0.271 102 V C 0.281 176.476 176.094 0.168 0.000 1.046 102 V CA 0.174 62.591 62.300 0.195 0.000 0.945 102 V CB 0.986 32.892 31.823 0.137 0.000 0.992 102 V HN 0.936 nan 8.190 nan 0.000 0.471 103 T N 4.230 118.885 114.554 0.169 0.000 2.875 103 T HA 0.802 5.152 4.350 -0.000 0.000 0.284 103 T C -0.611 174.123 174.700 0.056 0.000 0.995 103 T CA -0.558 61.599 62.100 0.095 0.000 1.060 103 T CB 1.303 70.252 68.868 0.135 0.000 0.967 103 T HN 0.363 nan 8.240 nan 0.000 0.476 104 I N 1.628 122.203 120.570 0.009 0.000 2.569 104 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 104 I C -0.136 175.994 176.117 0.022 0.000 1.088 104 I CA -0.963 60.339 61.300 0.005 0.000 1.047 104 I CB 2.519 40.497 38.000 -0.037 0.000 1.237 104 I HN 0.595 nan 8.210 nan 0.000 0.421 105 S N 2.991 118.723 115.700 0.054 0.000 2.508 105 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 105 S C -0.800 173.886 174.600 0.144 0.000 1.192 105 S CA -0.264 57.995 58.200 0.099 0.000 1.070 105 S CB 0.541 63.806 63.200 0.109 0.000 1.004 105 S HN 0.493 nan 8.310 nan 0.000 0.493 106 H N 2.714 121.800 119.070 0.026 0.000 2.792 106 H HA 0.534 5.089 4.556 -0.000 0.000 0.298 106 H C -1.081 174.275 175.328 0.046 0.000 1.042 106 H CA -0.748 55.316 56.048 0.027 0.000 1.300 106 H CB -0.043 29.730 29.762 0.018 0.000 1.431 106 H HN 0.318 nan 8.280 nan 0.000 0.496 107 V N 4.892 124.814 119.914 0.014 0.000 2.483 107 V HA 0.666 4.786 4.120 -0.000 0.000 0.295 107 V C 0.070 176.077 176.094 -0.144 0.000 1.035 107 V CA -0.904 61.367 62.300 -0.049 0.000 0.896 107 V CB 1.527 33.416 31.823 0.110 0.000 0.986 107 V HN 0.682 nan 8.190 nan 0.000 0.447 108 R N 2.362 122.757 120.500 -0.176 0.000 2.564 108 R HA 0.730 5.070 4.340 -0.000 0.000 0.284 108 R C 0.206 176.414 176.300 -0.154 0.000 1.031 108 R CA -0.045 55.957 56.100 -0.162 0.000 0.904 108 R CB 2.098 32.292 30.300 -0.177 0.000 1.199 108 R HN 1.420 nan 8.270 nan 0.000 0.443 109 G N 2.062 110.764 108.800 -0.164 0.000 2.660 109 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 109 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 109 G C -1.075 173.683 174.900 -0.237 0.000 1.345 109 G CA -0.937 44.063 45.100 -0.166 0.000 0.877 109 G HN 0.462 nan 8.290 nan 0.000 0.549 110 K N -0.515 119.774 120.400 -0.185 0.000 2.350 110 K HA 0.502 4.822 4.320 -0.000 0.000 0.279 110 K C -0.100 176.392 176.600 -0.180 0.000 1.027 110 K CA -0.219 55.950 56.287 -0.197 0.000 0.969 110 K CB 1.365 33.795 32.500 -0.117 0.000 0.954 110 K HN 0.531 nan 8.250 nan 0.000 0.474 111 V N 3.168 122.952 119.914 -0.217 0.000 2.577 111 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 111 V C -0.296 175.801 176.094 0.005 0.000 1.042 111 V CA -1.046 61.199 62.300 -0.091 0.000 0.872 111 V CB 1.667 33.444 31.823 -0.075 0.000 0.998 111 V HN 0.773 nan 8.190 nan 0.000 0.423 112 N N 1.622 120.353 118.700 0.052 0.000 2.815 112 N HA 0.676 5.416 4.740 -0.000 0.000 0.315 112 N C -0.063 175.516 175.510 0.116 0.000 1.320 112 N CA -0.251 52.849 53.050 0.084 0.000 0.846 112 N CB 2.265 40.795 38.487 0.071 0.000 1.344 112 N HN 0.820 nan 8.380 nan 0.000 0.593 113 A N -0.575 122.321 122.820 0.127 0.000 2.545 113 A HA 0.435 4.755 4.320 -0.000 0.000 0.253 113 A C 1.110 178.794 177.584 0.166 0.000 1.074 113 A CA 1.187 53.309 52.037 0.142 0.000 0.760 113 A CB -1.049 18.048 19.000 0.162 0.000 1.005 113 A HN 0.914 nan 8.150 nan 0.000 0.506 114 G N 2.229 111.134 108.800 0.176 0.000 3.426 114 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.196 114 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.196 114 G C 1.328 176.422 174.900 0.323 0.000 1.763 114 G CA 0.491 45.768 45.100 0.296 0.000 1.210 114 G HN 1.599 nan 8.290 nan 0.000 0.472 115 G N 0.549 109.482 108.800 0.222 0.000 2.448 115 G HA2 0.227 4.187 3.960 -0.000 0.000 0.218 115 G HA3 0.227 4.187 3.960 -0.000 0.000 0.218 115 G C 1.745 176.738 174.900 0.154 0.000 1.135 115 G CA 1.589 46.824 45.100 0.225 0.000 0.784 115 G HN 0.712 nan 8.290 nan 0.000 0.543 116 L N 1.664 122.932 121.223 0.075 0.000 2.083 116 L HA 0.154 4.494 4.340 -0.000 0.000 0.209 116 L C 2.792 179.481 176.870 -0.301 0.000 1.083 116 L CA 1.874 56.708 54.840 -0.010 0.000 0.752 116 L CB -0.996 41.088 42.059 0.042 0.000 0.899 116 L HN 0.180 nan 8.230 nan 0.000 0.433 117 G N -1.112 107.308 108.800 -0.633 0.000 2.480 117 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 117 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 117 G C 1.507 175.381 174.900 -1.710 0.000 1.200 117 G CA 1.019 45.026 45.100 -1.822 0.000 0.782 117 G HN 0.355 nan 8.290 nan 0.000 0.554 118 F N 0.645 119.988 119.950 -1.013 0.000 2.065 118 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 118 F C 3.000 178.616 175.800 -0.307 0.000 1.112 118 F CA 1.409 59.127 58.000 -0.471 0.000 1.212 118 F CB -0.868 38.113 39.000 -0.031 0.000 0.975 118 F HN -0.017 nan 8.300 nan 0.000 0.476 119 V N -0.969 118.945 119.914 -0.001 0.000 2.407 119 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 119 V C 2.240 178.283 176.094 -0.084 0.000 1.055 119 V CA 2.135 64.439 62.300 0.007 0.000 1.049 119 V CB -0.895 30.971 31.823 0.072 0.000 0.662 119 V HN 0.305 nan 8.190 nan 0.000 0.455 120 S N 0.290 115.880 115.700 -0.184 0.000 2.383 120 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 120 S C 2.188 176.726 174.600 -0.103 0.000 1.026 120 S CA 1.268 59.385 58.200 -0.138 0.000 0.981 120 S CB -0.397 62.722 63.200 -0.136 0.000 0.818 120 S HN 0.647 nan 8.310 nan 0.000 0.472 121 A N 1.654 124.305 122.820 -0.281 0.000 1.968 121 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 121 A C 1.580 179.143 177.584 -0.035 0.000 1.169 121 A CA 1.211 53.123 52.037 -0.207 0.000 0.638 121 A CB -1.250 17.377 19.000 -0.622 0.000 0.812 121 A HN 0.569 nan 8.150 nan 0.000 0.446 122 T N -1.663 112.878 114.554 -0.021 0.000 2.937 122 T HA 0.075 4.425 4.350 -0.000 0.000 0.316 122 T C 0.366 175.104 174.700 0.063 0.000 1.079 122 T CA 0.227 62.357 62.100 0.050 0.000 1.131 122 T CB 0.594 69.500 68.868 0.062 0.000 1.000 122 T HN 0.303 nan 8.240 nan 0.000 0.549 123 D N 0.984 121.438 120.400 0.089 0.000 2.178 123 D HA 0.035 4.675 4.640 -0.000 0.000 0.201 123 D C 0.656 177.010 176.300 0.090 0.000 0.980 123 D CA 1.255 55.316 54.000 0.102 0.000 0.842 123 D CB 0.129 41.005 40.800 0.128 0.000 0.948 123 D HN 0.595 nan 8.370 nan 0.000 0.472 124 I N -0.044 120.569 120.570 0.071 0.000 2.607 124 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 124 I C -1.045 175.087 176.117 0.025 0.000 1.129 124 I CA -0.840 60.492 61.300 0.053 0.000 1.042 124 I CB 2.459 40.492 38.000 0.056 0.000 1.242 124 I HN -0.262 nan 8.210 nan 0.000 0.421 125 A N 7.810 130.643 122.820 0.022 0.000 2.319 125 A HA 0.870 5.190 4.320 -0.000 0.000 0.310 125 A C -0.681 176.925 177.584 0.037 0.000 1.152 125 A CA -0.504 51.553 52.037 0.033 0.000 0.783 125 A CB 0.949 19.965 19.000 0.027 0.000 1.184 125 A HN 0.735 nan 8.150 nan 0.000 0.474 126 I N -0.488 120.114 120.570 0.053 0.000 2.797 126 I HA 1.001 5.171 4.170 -0.000 0.000 0.307 126 I C -0.165 176.078 176.117 0.211 0.000 1.033 126 I CA -0.951 60.398 61.300 0.082 0.000 1.071 126 I CB 2.294 40.257 38.000 -0.061 0.000 1.255 126 I HN 0.762 nan 8.210 nan 0.000 0.445 127 A N 2.940 125.912 122.820 0.253 0.000 2.568 127 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 127 A C -1.846 175.903 177.584 0.274 0.000 1.159 127 A CA -0.428 51.754 52.037 0.241 0.000 0.679 127 A CB 1.459 20.592 19.000 0.222 0.000 1.285 127 A HN 0.919 nan 8.150 nan 0.000 0.428 128 D N -1.660 118.852 120.400 0.186 0.000 2.525 128 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 128 D C 0.579 176.980 176.300 0.169 0.000 1.072 128 D CA -0.498 53.622 54.000 0.199 0.000 1.067 128 D CB 0.315 41.182 40.800 0.111 0.000 1.282 128 D HN 0.275 nan 8.370 nan 0.000 0.587 129 Q N -0.506 119.395 119.800 0.169 0.000 2.248 129 Q HA -0.121 4.219 4.340 -0.000 0.000 0.208 129 Q C 1.640 177.635 176.000 -0.009 0.000 0.984 129 Q CA 1.668 57.532 55.803 0.102 0.000 0.875 129 Q CB -0.870 27.926 28.738 0.097 0.000 0.910 129 Q HN 0.615 nan 8.270 nan 0.000 0.433 130 T N 1.261 115.801 114.554 -0.023 0.000 2.904 130 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 130 T C 0.852 175.463 174.700 -0.149 0.000 1.059 130 T CA 0.595 62.650 62.100 -0.075 0.000 1.137 130 T CB -0.164 68.665 68.868 -0.066 0.000 0.879 130 T HN 0.412 nan 8.240 nan 0.000 0.467 131 A N 2.336 125.049 122.820 -0.178 0.000 2.546 131 A HA 0.441 4.760 4.320 -0.000 0.000 0.243 131 A C 0.654 177.935 177.584 -0.504 0.000 1.063 131 A CA -0.181 51.638 52.037 -0.363 0.000 0.757 131 A CB -0.050 18.787 19.000 -0.273 0.000 0.991 131 A HN 0.470 nan 8.150 nan 0.000 0.503 132 S N 1.295 116.549 115.700 -0.744 0.000 2.546 132 S HA 0.845 5.315 4.470 -0.000 0.000 0.274 132 S C -0.926 173.150 174.600 -0.873 0.000 1.121 132 S CA -0.704 57.143 58.200 -0.588 0.000 0.887 132 S CB 1.131 64.163 63.200 -0.280 0.000 1.094 132 S HN 0.523 nan 8.310 nan 0.000 0.474 133 F N 1.366 121.271 119.950 -0.074 0.000 2.540 133 F HA 0.801 5.328 4.527 -0.000 0.000 0.317 133 F C 0.450 176.239 175.800 -0.019 0.000 1.104 133 F CA -0.363 57.613 58.000 -0.039 0.000 0.913 133 F CB 2.573 41.550 39.000 -0.038 0.000 1.170 133 F HN 0.922 nan 8.300 nan 0.000 0.450 134 S N 2.542 118.330 115.700 0.147 0.000 2.550 134 S HA 0.837 5.307 4.470 -0.000 0.000 0.270 134 S C -1.673 172.990 174.600 0.105 0.000 1.145 134 S CA -0.913 57.347 58.200 0.101 0.000 0.852 134 S CB 1.713 64.940 63.200 0.044 0.000 1.119 134 S HN 0.626 nan 8.310 nan 0.000 0.465 135 L N 2.915 124.192 121.223 0.091 0.000 2.427 135 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 135 L C 0.696 177.606 176.870 0.068 0.000 0.989 135 L CA -0.483 54.415 54.840 0.097 0.000 0.865 135 L CB 1.964 44.087 42.059 0.108 0.000 1.209 135 L HN 1.004 nan 8.230 nan 0.000 0.430 136 S N -1.002 114.744 115.700 0.077 0.000 2.524 136 S HA 0.032 4.502 4.470 -0.000 0.000 0.215 136 S C 1.139 175.779 174.600 0.066 0.000 0.986 136 S CA -0.270 57.957 58.200 0.045 0.000 0.911 136 S CB 0.274 63.507 63.200 0.055 0.000 0.805 136 S HN 0.553 nan 8.310 nan 0.000 0.501 137 E N 2.110 122.391 120.200 0.136 0.000 2.136 137 E HA -0.161 4.189 4.350 -0.000 0.000 0.202 137 E C 1.628 178.301 176.600 0.121 0.000 1.019 137 E CA 1.136 57.644 56.400 0.180 0.000 0.819 137 E CB -0.698 29.099 29.700 0.162 0.000 0.739 137 E HN 0.431 nan 8.360 nan 0.000 0.458 138 L N 0.123 121.388 121.223 0.070 0.000 2.349 138 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 138 L C 1.690 178.521 176.870 -0.066 0.000 1.130 138 L CA 1.256 56.118 54.840 0.037 0.000 0.791 138 L CB -0.221 41.853 42.059 0.024 0.000 0.918 138 L HN 0.181 nan 8.230 nan 0.000 0.444 139 L N -2.134 118.971 121.223 -0.197 0.000 2.275 139 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 139 L C 1.058 177.605 176.870 -0.540 0.000 1.119 139 L CA 0.864 55.448 54.840 -0.426 0.000 0.790 139 L CB -0.306 41.363 42.059 -0.649 0.000 0.919 139 L HN 0.191 nan 8.230 nan 0.000 0.443 140 F N -0.960 118.982 119.950 -0.013 0.000 2.708 140 F HA 0.350 4.877 4.527 -0.000 0.000 0.300 140 F C 1.588 177.358 175.800 -0.050 0.000 1.118 140 F CA 0.179 58.160 58.000 -0.032 0.000 1.307 140 F CB 0.441 39.416 39.000 -0.041 0.000 0.986 140 F HN 0.058 nan 8.300 nan 0.000 0.522 141 G N 0.115 108.957 108.800 0.071 0.000 2.184 141 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 141 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 141 G C 0.316 175.247 174.900 0.052 0.000 0.975 141 G CA 0.116 45.250 45.100 0.057 0.000 0.642 141 G HN 0.144 nan 8.290 nan 0.000 0.536 142 L N -0.607 120.633 121.223 0.028 0.000 2.567 142 L HA 0.846 5.186 4.340 -0.000 0.000 0.238 142 L C 0.574 177.499 176.870 0.091 0.000 1.168 142 L CA -1.020 53.758 54.840 -0.104 0.000 0.817 142 L CB -0.138 41.819 42.059 -0.170 0.000 1.409 142 L HN 0.622 nan 8.230 nan 0.000 0.502 143 Y N -2.866 117.457 120.300 0.037 0.000 2.521 143 Y HA 0.384 4.934 4.550 -0.000 0.000 0.326 143 Y C -2.642 173.335 175.900 0.128 0.000 1.176 143 Y CA -1.821 56.326 58.100 0.078 0.000 1.079 143 Y CB 0.324 38.824 38.460 0.067 0.000 1.341 143 Y HN 0.389 nan 8.280 nan 0.000 0.456 144 P HA 0.074 nan 4.420 nan 0.000 0.237 144 P C 0.774 178.270 177.300 0.327 0.000 1.701 144 P CA 0.872 64.135 63.100 0.271 0.000 0.955 144 P CB 0.086 31.925 31.700 0.231 0.000 1.937 145 A N 0.557 123.583 122.820 0.344 0.000 1.917 145 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 145 A C 2.252 180.061 177.584 0.376 0.000 1.182 145 A CA 1.776 54.038 52.037 0.375 0.000 0.633 145 A CB -1.347 17.833 19.000 0.299 0.000 0.819 145 A HN 0.458 nan 8.150 nan 0.000 0.448 146 C N -1.601 117.945 119.300 0.411 0.000 2.457 146 C HA 0.035 4.495 4.460 -0.000 0.000 0.278 146 C C 2.703 178.112 174.990 0.698 0.000 1.309 146 C CA 0.748 60.132 59.018 0.610 0.000 1.735 146 C CB -1.138 26.920 27.740 0.531 0.000 1.992 146 C HN 0.457 nan 8.230 nan 0.000 0.493 147 V N 1.155 121.368 119.914 0.499 0.000 2.379 147 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 147 V C 2.395 178.641 176.094 0.253 0.000 1.044 147 V CA 1.579 64.041 62.300 0.271 0.000 1.036 147 V CB -0.691 31.207 31.823 0.125 0.000 0.664 147 V HN 0.529 nan 8.190 nan 0.000 0.453 148 L N -0.019 121.348 121.223 0.241 0.000 2.064 148 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 148 L C 0.042 176.976 176.870 0.106 0.000 1.077 148 L CA 2.097 57.038 54.840 0.168 0.000 0.766 148 L CB -2.030 40.133 42.059 0.175 0.000 0.890 148 L HN 0.374 nan 8.230 nan 0.000 0.435 149 P HA -0.151 nan 4.420 nan 0.000 0.217 149 P C 1.459 178.639 177.300 -0.200 0.000 1.150 149 P CA 1.438 64.486 63.100 -0.086 0.000 0.832 149 P CB -0.006 31.615 31.700 -0.132 0.000 0.787 150 F N -1.326 118.599 119.950 -0.042 0.000 2.163 150 F HA -0.075 4.451 4.527 -0.000 0.000 0.297 150 F C 2.209 177.954 175.800 -0.092 0.000 1.094 150 F CA 0.803 58.738 58.000 -0.109 0.000 1.290 150 F CB -1.409 37.447 39.000 -0.239 0.000 1.017 150 F HN -0.171 nan 8.300 nan 0.000 0.483 151 L N 0.531 121.815 121.223 0.101 0.000 2.017 151 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 151 L C 2.139 179.028 176.870 0.032 0.000 1.073 151 L CA 1.716 56.583 54.840 0.046 0.000 0.745 151 L CB -0.803 41.288 42.059 0.054 0.000 0.894 151 L HN 0.126 nan 8.230 nan 0.000 0.432 152 I N -0.577 120.007 120.570 0.023 0.000 2.264 152 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 152 I C 2.703 178.813 176.117 -0.012 0.000 1.111 152 I CA 1.477 62.776 61.300 -0.000 0.000 1.382 152 I CB -0.440 37.555 38.000 -0.010 0.000 1.060 152 I HN 0.361 nan 8.210 nan 0.000 0.418 153 R N 1.116 121.605 120.500 -0.019 0.000 2.120 153 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 153 R C 2.322 178.625 176.300 0.005 0.000 1.123 153 R CA 1.422 57.511 56.100 -0.018 0.000 0.975 153 R CB -0.049 30.233 30.300 -0.029 0.000 0.866 153 R HN 0.316 nan 8.270 nan 0.000 0.446 154 R N 0.065 120.575 120.500 0.017 0.000 2.080 154 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 154 R C 2.152 178.470 176.300 0.030 0.000 1.107 154 R CA 1.515 57.631 56.100 0.025 0.000 0.980 154 R CB 0.077 30.389 30.300 0.021 0.000 0.879 154 R HN 0.398 nan 8.270 nan 0.000 0.439 155 I N -3.700 116.885 120.570 0.024 0.000 4.082 155 I HA 0.427 4.597 4.170 -0.000 0.000 0.337 155 I C 0.328 176.415 176.117 -0.049 0.000 1.352 155 I CA 0.010 61.321 61.300 0.017 0.000 1.097 155 I CB 1.027 39.067 38.000 0.066 0.000 1.048 155 I HN 0.136 nan 8.210 nan 0.000 0.393 156 G N 1.875 110.651 108.800 -0.041 0.000 2.662 156 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 156 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 156 G C -0.022 174.839 174.900 -0.065 0.000 1.271 156 G CA -0.135 44.928 45.100 -0.062 0.000 0.816 156 G HN 0.271 nan 8.290 nan 0.000 0.608 157 R N -0.208 120.251 120.500 -0.067 0.000 2.066 157 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 157 R C 2.816 179.084 176.300 -0.054 0.000 1.131 157 R CA 2.345 58.406 56.100 -0.065 0.000 0.955 157 R CB -0.357 29.889 30.300 -0.089 0.000 0.851 157 R HN 0.562 nan 8.270 nan 0.000 0.432 158 Q N 0.692 120.443 119.800 -0.081 0.000 2.084 158 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 158 Q C 1.457 177.403 176.000 -0.089 0.000 0.978 158 Q CA 1.748 57.514 55.803 -0.062 0.000 0.844 158 Q CB 0.061 28.731 28.738 -0.114 0.000 0.898 158 Q HN 0.045 nan 8.270 nan 0.000 0.426 159 K N -0.159 120.100 120.400 -0.235 0.000 2.057 159 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 159 K C 1.968 178.477 176.600 -0.152 0.000 1.050 159 K CA 1.202 57.229 56.287 -0.433 0.000 0.935 159 K CB -0.598 31.461 32.500 -0.735 0.000 0.715 159 K HN 0.286 nan 8.250 nan 0.000 0.439 160 A N 0.905 123.705 122.820 -0.034 0.000 1.930 160 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 160 A C 2.097 179.752 177.584 0.119 0.000 1.175 160 A CA 1.792 53.867 52.037 0.064 0.000 0.627 160 A CB -0.670 18.366 19.000 0.060 0.000 0.815 160 A HN 0.364 nan 8.150 nan 0.000 0.443 161 H N -1.767 117.303 119.070 0.001 0.000 2.293 161 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 161 H C 0.929 176.298 175.328 0.069 0.000 1.082 161 H CA 1.398 57.457 56.048 0.018 0.000 1.308 161 H CB -0.505 29.254 29.762 -0.004 0.000 1.375 161 H HN 0.467 nan 8.280 nan 0.000 0.495 168 K N 3.444 123.804 120.400 -0.066 0.000 2.205 168 K HA 0.556 4.876 4.320 -0.000 0.000 0.279 168 K C -2.682 173.911 176.600 -0.012 0.000 1.027 168 K CA -1.586 54.677 56.287 -0.040 0.000 0.932 168 K CB 0.309 32.780 32.500 -0.048 0.000 1.032 168 K HN -0.015 nan 8.250 nan 0.000 0.466 169 P HA -0.047 nan 4.420 nan 0.000 0.267 169 P C -0.185 177.112 177.300 -0.004 0.000 1.200 169 P CA -0.075 63.028 63.100 0.004 0.000 0.772 169 P CB 0.457 32.141 31.700 -0.027 0.000 0.855 170 I N -0.921 119.657 120.570 0.014 0.000 2.707 170 I HA 0.497 4.667 4.170 -0.000 0.000 0.309 170 I C 0.399 176.476 176.117 -0.067 0.000 1.001 170 I CA -1.003 60.257 61.300 -0.067 0.000 1.129 170 I CB 1.882 39.766 38.000 -0.193 0.000 1.308 170 I HN 0.331 nan 8.210 nan 0.000 0.466 171 S N 3.232 118.846 115.700 -0.144 0.000 2.614 171 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 171 S C 0.935 175.439 174.600 -0.160 0.000 1.303 171 S CA -0.223 57.891 58.200 -0.144 0.000 1.000 171 S CB 1.756 64.865 63.200 -0.152 0.000 0.935 171 S HN 0.778 nan 8.310 nan 0.000 0.551 172 V N 1.240 121.032 119.914 -0.203 0.000 2.720 172 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 172 V C 2.173 177.920 176.094 -0.579 0.000 1.082 172 V CA 2.070 64.182 62.300 -0.314 0.000 1.101 172 V CB -1.025 30.514 31.823 -0.474 0.000 0.693 172 V HN 0.893 nan 8.190 nan 0.000 0.479 173 Q N 0.414 119.947 119.800 -0.444 0.000 2.016 173 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 173 Q C 2.169 177.994 176.000 -0.292 0.000 0.978 173 Q CA 2.369 57.983 55.803 -0.314 0.000 0.833 173 Q CB -0.338 28.315 28.738 -0.141 0.000 0.895 173 Q HN 0.772 nan 8.270 nan 0.000 0.427 174 E N 0.359 120.314 120.200 -0.408 0.000 2.077 174 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 174 E C 1.981 178.073 176.600 -0.846 0.000 0.989 174 E CA 0.909 56.855 56.400 -0.755 0.000 0.800 174 E CB -0.289 28.772 29.700 -1.065 0.000 0.746 174 E HN 0.358 nan 8.360 nan 0.000 0.452 175 A N 1.327 123.803 122.820 -0.575 0.000 1.917 175 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 175 A C 2.320 179.778 177.584 -0.211 0.000 1.182 175 A CA 2.057 53.853 52.037 -0.402 0.000 0.633 175 A CB -0.736 18.021 19.000 -0.406 0.000 0.819 175 A HN 0.241 nan 8.150 nan 0.000 0.448 176 S N -0.599 114.996 115.700 -0.176 0.000 2.355 176 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 176 S C 1.906 176.545 174.600 0.065 0.000 1.031 176 S CA 1.593 59.802 58.200 0.015 0.000 0.993 176 S CB -0.404 62.893 63.200 0.162 0.000 0.859 176 S HN 0.668 nan 8.310 nan 0.000 0.453 177 E N -0.411 119.804 120.200 0.026 0.000 2.110 177 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 177 E C 1.722 178.495 176.600 0.290 0.000 0.988 177 E CA 1.286 57.765 56.400 0.133 0.000 0.804 177 E CB -0.199 29.572 29.700 0.118 0.000 0.745 177 E HN 0.662 nan 8.360 nan 0.000 0.458 178 W N -0.268 121.033 121.300 0.002 0.000 2.584 178 W HA 0.173 4.833 4.660 -0.000 0.000 0.264 178 W C 1.624 178.134 176.519 -0.015 0.000 1.264 178 W CA 1.076 58.416 57.345 -0.008 0.000 1.306 178 W CB -0.377 29.072 29.460 -0.018 0.000 1.110 178 W HN 0.269 nan 8.180 nan 0.000 0.606 179 G N -0.448 108.468 108.800 0.193 0.000 2.179 179 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 179 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 179 G C 0.852 175.784 174.900 0.053 0.000 0.990 179 G CA 0.166 45.331 45.100 0.108 0.000 0.646 179 G HN 0.230 nan 8.290 nan 0.000 0.517 180 L N 1.016 122.251 121.223 0.020 0.000 2.079 180 L HA 0.337 4.677 4.340 -0.000 0.000 0.210 180 L C 1.118 177.892 176.870 -0.160 0.000 1.081 180 L CA 2.459 57.229 54.840 -0.116 0.000 0.752 180 L CB -0.279 41.610 42.059 -0.283 0.000 0.896 180 L HN 0.802 nan 8.230 nan 0.000 0.433 181 I N -3.102 117.400 120.570 -0.113 0.000 2.647 181 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 181 I C -1.281 174.871 176.117 0.057 0.000 1.078 181 I CA -1.088 60.189 61.300 -0.038 0.000 1.048 181 I CB 1.608 39.592 38.000 -0.026 0.000 1.239 181 I HN -0.103 nan 8.210 nan 0.000 0.421 182 D N 5.509 125.956 120.400 0.078 0.000 2.274 182 D HA 0.694 5.334 4.640 -0.000 0.000 0.239 182 D C -0.072 176.312 176.300 0.140 0.000 1.104 182 D CA 0.113 54.180 54.000 0.111 0.000 0.840 182 D CB 1.509 42.371 40.800 0.104 0.000 1.100 182 D HN 1.141 nan 8.370 nan 0.000 0.477 183 A N 1.981 124.911 122.820 0.184 0.000 2.434 183 A HA 0.172 4.492 4.320 -0.000 0.000 0.685 183 A C -0.410 177.325 177.584 0.252 0.000 0.145 183 A CA 0.399 52.539 52.037 0.173 0.000 0.062 183 A CB -1.406 17.702 19.000 0.181 0.000 3.970 183 A HN 0.946 nan 8.150 nan 0.000 0.548 184 F N -0.386 119.604 119.950 0.066 0.000 2.693 184 F HA 0.931 5.458 4.527 0.000 0.000 0.309 184 F C -0.896 174.942 175.800 0.063 0.000 1.129 184 F CA -0.287 57.752 58.000 0.066 0.000 0.948 184 F CB 1.425 40.466 39.000 0.068 0.000 1.315 184 F HN 0.881 nan 8.300 nan 0.000 0.447 185 D N 0.631 121.100 120.400 0.115 0.000 2.728 185 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 185 D C 0.175 176.542 176.300 0.113 0.000 1.225 185 D CA 0.078 54.071 54.000 -0.012 0.000 0.748 185 D CB 2.460 43.223 40.800 -0.061 0.000 1.326 185 D HN 0.911 nan 8.370 nan 0.000 0.426 186 A N 1.837 124.703 122.820 0.078 0.000 1.978 186 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 186 A C 0.907 178.532 177.584 0.069 0.000 1.170 186 A CA 1.333 53.418 52.037 0.080 0.000 0.636 186 A CB -0.153 18.880 19.000 0.054 0.000 0.810 186 A HN 0.505 nan 8.150 nan 0.000 0.448 187 E N 1.252 121.485 120.200 0.055 0.000 2.360 187 E HA 0.183 4.533 4.350 -0.000 0.000 0.253 187 E C -0.478 176.167 176.600 0.076 0.000 1.189 187 E CA -0.173 56.260 56.400 0.055 0.000 1.252 187 E CB 0.176 29.895 29.700 0.032 0.000 1.408 187 E HN 0.490 nan 8.360 nan 0.000 0.464 188 S N 1.125 116.902 115.700 0.129 0.000 3.036 188 S HA 0.226 4.696 4.470 -0.000 0.000 0.301 188 S C -0.006 174.705 174.600 0.184 0.000 1.205 188 S CA -0.462 57.854 58.200 0.194 0.000 0.999 188 S CB 0.467 63.881 63.200 0.356 0.000 1.337 188 S HN 0.263 nan 8.310 nan 0.000 0.515 189 D N 1.364 121.784 120.400 0.033 0.000 1.367 189 D HA -0.033 4.607 4.640 -0.000 0.000 0.758 189 D C 1.464 177.756 176.300 -0.014 0.000 0.713 189 D CA 0.249 54.241 54.000 -0.014 0.000 1.249 189 D CB -0.387 40.442 40.800 0.048 0.000 1.531 189 D HN 0.343 nan 8.370 nan 0.000 0.449 190 V N 1.744 121.668 119.914 0.016 0.000 2.358 190 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 190 V C 2.513 178.627 176.094 0.033 0.000 1.047 190 V CA 1.430 63.742 62.300 0.020 0.000 1.035 190 V CB -0.292 31.543 31.823 0.020 0.000 0.658 190 V HN 0.149 nan 8.190 nan 0.000 0.452 191 L N -0.126 121.122 121.223 0.043 0.000 2.046 191 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 191 L C 2.175 179.128 176.870 0.139 0.000 1.077 191 L CA 1.857 56.754 54.840 0.094 0.000 0.747 191 L CB -0.698 41.407 42.059 0.077 0.000 0.896 191 L HN 0.311 nan 8.230 nan 0.000 0.432 192 L N -0.291 120.922 121.223 -0.015 0.000 1.994 192 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 192 L C 2.649 179.549 176.870 0.050 0.000 1.071 192 L CA 1.727 56.524 54.840 -0.071 0.000 0.745 192 L CB -0.757 41.143 42.059 -0.264 0.000 0.892 192 L HN 0.228 nan 8.230 nan 0.000 0.431 193 R N -0.281 120.239 120.500 0.034 0.000 2.127 193 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 193 R C 2.195 178.528 176.300 0.054 0.000 1.134 193 R CA 1.715 57.843 56.100 0.047 0.000 0.975 193 R CB -0.291 30.026 30.300 0.029 0.000 0.865 193 R HN 0.460 nan 8.270 nan 0.000 0.447 194 K N -0.900 119.538 120.400 0.064 0.000 2.211 194 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 194 K C 1.735 178.312 176.600 -0.038 0.000 1.050 194 K CA 1.240 57.532 56.287 0.009 0.000 0.945 194 K CB -0.079 32.414 32.500 -0.012 0.000 0.732 194 K HN 0.327 nan 8.250 nan 0.000 0.451 195 H N 0.634 119.697 119.070 -0.012 0.000 2.343 195 H HA 0.055 4.611 4.556 -0.000 0.000 0.303 195 H C 1.959 177.284 175.328 -0.006 0.000 1.068 195 H CA 1.065 57.109 56.048 -0.007 0.000 1.359 195 H CB -0.073 29.683 29.762 -0.009 0.000 1.402 195 H HN -0.030 nan 8.280 nan 0.000 0.515 196 L N -0.328 120.964 121.223 0.115 0.000 2.079 196 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 196 L C 2.107 179.000 176.870 0.038 0.000 1.081 196 L CA 0.523 55.398 54.840 0.058 0.000 0.752 196 L CB -0.353 41.737 42.059 0.051 0.000 0.896 196 L HN 0.236 nan 8.230 nan 0.000 0.433 197 L N -0.032 121.207 121.223 0.028 0.000 2.012 197 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 197 L C 2.817 179.687 176.870 -0.001 0.000 1.073 197 L CA 1.793 56.639 54.840 0.011 0.000 0.748 197 L CB -0.595 41.464 42.059 0.001 0.000 0.891 197 L HN 0.143 nan 8.230 nan 0.000 0.431 198 R N -1.101 119.389 120.500 -0.017 0.000 2.090 198 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 198 R C 2.242 178.539 176.300 -0.005 0.000 1.110 198 R CA 1.117 57.200 56.100 -0.027 0.000 0.973 198 R CB -0.490 29.771 30.300 -0.066 0.000 0.869 198 R HN 0.370 nan 8.270 nan 0.000 0.440 199 L N 1.435 122.667 121.223 0.015 0.000 2.046 199 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 199 L C 1.317 178.203 176.870 0.027 0.000 1.077 199 L CA 0.984 55.842 54.840 0.030 0.000 0.747 199 L CB -0.465 41.623 42.059 0.048 0.000 0.896 199 L HN 0.209 nan 8.230 nan 0.000 0.432 200 R N 0.634 121.149 120.500 0.024 0.000 2.590 200 R HA 0.232 4.572 4.340 -0.000 0.000 0.274 200 R C 0.118 176.428 176.300 0.017 0.000 1.061 200 R CA -0.138 55.977 56.100 0.025 0.000 1.081 200 R CB 0.844 31.159 30.300 0.026 0.000 0.984 200 R HN 0.190 nan 8.270 nan 0.000 0.448 201 R N -0.003 120.507 120.500 0.017 0.000 1.981 201 R HA -0.072 4.268 4.340 -0.000 0.000 0.361 201 R C -0.469 175.838 176.300 0.011 0.000 0.220 201 R CA 0.498 56.604 56.100 0.009 0.000 1.427 201 R CB -0.991 29.309 30.300 0.000 0.000 1.802 201 R HN 0.582 nan 8.270 nan 0.000 0.195 202 L N 2.280 123.515 121.223 0.019 0.000 2.352 202 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 202 L C 0.074 176.966 176.870 0.037 0.000 1.034 202 L CA -0.899 53.956 54.840 0.024 0.000 0.806 202 L CB 1.320 43.397 42.059 0.030 0.000 1.244 202 L HN 0.161 nan 8.230 nan 0.000 0.447 203 N N -0.555 118.171 118.700 0.044 0.000 2.384 203 N HA 0.238 4.978 4.740 -0.000 0.000 0.301 203 N C 0.217 175.763 175.510 0.061 0.000 1.133 203 N CA -0.969 52.110 53.050 0.050 0.000 0.853 203 N CB 1.638 40.153 38.487 0.046 0.000 1.241 203 N HN 0.476 nan 8.380 nan 0.000 0.502 204 K N 0.764 121.200 120.400 0.059 0.000 2.089 204 K HA -0.277 4.042 4.320 -0.000 0.000 0.210 204 K C 1.530 178.152 176.600 0.036 0.000 1.048 204 K CA 1.613 57.933 56.287 0.055 0.000 0.926 204 K CB -0.067 32.465 32.500 0.053 0.000 0.714 204 K HN 0.682 nan 8.250 nan 0.000 0.448 205 K N -0.476 119.953 120.400 0.047 0.000 2.032 205 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 205 K C 2.036 178.727 176.600 0.152 0.000 1.048 205 K CA 1.794 58.122 56.287 0.068 0.000 0.927 205 K CB -0.346 32.225 32.500 0.119 0.000 0.712 205 K HN 0.318 nan 8.250 nan 0.000 0.441 206 G N 1.157 110.044 108.800 0.145 0.000 2.408 206 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 206 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 206 G C 1.517 176.532 174.900 0.191 0.000 1.150 206 G CA 0.729 45.930 45.100 0.168 0.000 0.776 206 G HN 0.260 nan 8.290 nan 0.000 0.542 207 I N 1.363 122.018 120.570 0.142 0.000 2.179 207 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 207 I C 3.310 179.504 176.117 0.127 0.000 1.088 207 I CA 1.029 62.431 61.300 0.170 0.000 1.357 207 I CB -0.288 37.783 38.000 0.118 0.000 1.051 207 I HN 0.237 nan 8.210 nan 0.000 0.409 208 A N 0.254 123.081 122.820 0.013 0.000 1.877 208 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 208 A C 2.232 179.775 177.584 -0.068 0.000 1.186 208 A CA 1.625 53.602 52.037 -0.099 0.000 0.620 208 A CB -0.960 17.915 19.000 -0.208 0.000 0.822 208 A HN 0.424 nan 8.150 nan 0.000 0.443 209 H N -2.583 116.525 119.070 0.063 0.000 2.389 209 H HA -0.129 4.426 4.556 -0.000 0.000 0.299 209 H C 1.980 177.380 175.328 0.120 0.000 1.081 209 H CA 1.903 57.997 56.048 0.076 0.000 1.345 209 H CB -0.464 29.339 29.762 0.069 0.000 1.393 209 H HN 0.717 nan 8.280 nan 0.000 0.520 210 Y N 2.292 122.701 120.300 0.181 0.000 2.163 210 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 210 Y C 2.199 178.217 175.900 0.196 0.000 1.136 210 Y CA 1.300 59.501 58.100 0.168 0.000 1.147 210 Y CB -0.041 38.484 38.460 0.108 0.000 0.987 210 Y HN -0.082 nan 8.280 nan 0.000 0.509 211 K N 0.106 120.374 120.400 -0.220 0.000 2.097 211 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 211 K C 2.035 178.537 176.600 -0.165 0.000 1.050 211 K CA 1.674 57.790 56.287 -0.285 0.000 0.938 211 K CB -0.243 32.188 32.500 -0.116 0.000 0.718 211 K HN 0.546 nan 8.250 nan 0.000 0.442 212 Q N 0.116 119.884 119.800 -0.053 0.000 2.084 212 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 212 Q C 1.166 177.180 176.000 0.023 0.000 0.978 212 Q CA 0.824 56.625 55.803 -0.004 0.000 0.844 212 Q CB -0.257 28.509 28.738 0.047 0.000 0.898 212 Q HN 0.169 nan 8.270 nan 0.000 0.426 216 S N 1.849 117.516 115.700 -0.055 0.000 2.423 216 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 216 S C 1.622 176.146 174.600 -0.126 0.000 1.014 216 S CA 0.894 59.109 58.200 0.024 0.000 0.965 216 S CB -0.311 62.879 63.200 -0.016 0.000 0.785 216 S HN 0.256 nan 8.310 nan 0.000 0.495 217 L N 1.702 122.753 121.223 -0.288 0.000 2.217 217 L HA 0.301 4.641 4.340 -0.000 0.000 0.211 217 L C 0.110 176.865 176.870 -0.192 0.000 1.107 217 L CA 1.373 56.023 54.840 -0.317 0.000 0.783 217 L CB -0.503 41.272 42.059 -0.474 0.000 0.919 217 L HN 0.440 nan 8.230 nan 0.000 0.442 218 D N -2.430 117.914 120.400 -0.094 0.000 2.575 218 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 218 D C 0.185 176.560 176.300 0.125 0.000 1.279 218 D CA -0.230 53.753 54.000 -0.029 0.000 0.925 218 D CB 0.538 41.309 40.800 -0.047 0.000 1.261 218 D HN 0.222 nan 8.370 nan 0.000 0.567 219 H N 2.350 121.377 119.070 -0.072 0.000 2.517 219 H HA 0.076 4.632 4.556 -0.000 0.000 0.282 219 H C 1.518 176.813 175.328 -0.054 0.000 1.023 219 H CA -0.162 55.852 56.048 -0.055 0.000 1.169 219 H CB 0.883 30.619 29.762 -0.044 0.000 1.454 219 H HN 0.494 nan 8.280 nan 0.000 0.556 220 Q N 1.006 120.834 119.800 0.047 0.000 2.082 220 Q HA -0.188 4.152 4.340 -0.000 0.000 0.211 220 Q C 2.059 178.031 176.000 -0.046 0.000 1.002 220 Q CA 2.292 58.088 55.803 -0.012 0.000 0.868 220 Q CB 0.071 28.784 28.738 -0.041 0.000 0.931 220 Q HN 0.327 nan 8.270 nan 0.000 0.414 221 V N 0.821 120.674 119.914 -0.102 0.000 2.261 221 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 221 V C 2.557 178.645 176.094 -0.009 0.000 1.047 221 V CA 2.132 64.313 62.300 -0.197 0.000 1.015 221 V CB -0.949 30.654 31.823 -0.367 0.000 0.642 221 V HN 0.602 nan 8.190 nan 0.000 0.446 222 S N 0.671 116.375 115.700 0.007 0.000 2.382 222 S HA -0.279 4.191 4.470 -0.000 0.000 0.228 222 S C 2.082 176.686 174.600 0.006 0.000 1.027 222 S CA 1.644 59.863 58.200 0.033 0.000 0.991 222 S CB -0.629 62.532 63.200 -0.064 0.000 0.823 222 S HN 0.574 nan 8.310 nan 0.000 0.469 223 R N 1.517 122.024 120.500 0.011 0.000 2.152 223 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 223 R C 2.023 178.320 176.300 -0.005 0.000 1.117 223 R CA 1.182 57.290 56.100 0.013 0.000 0.981 223 R CB -0.512 29.809 30.300 0.036 0.000 0.870 223 R HN 0.551 nan 8.270 nan 0.000 0.451 224 A N 0.267 123.087 122.820 -0.000 0.000 2.220 224 A HA 0.030 4.350 4.320 -0.000 0.000 0.211 224 A C 1.789 179.338 177.584 -0.058 0.000 1.176 224 A CA 0.113 52.149 52.037 -0.002 0.000 0.834 224 A CB -0.141 18.875 19.000 0.027 0.000 0.868 224 A HN 0.308 nan 8.150 nan 0.000 0.488 225 K N 0.555 120.869 120.400 -0.144 0.000 2.015 225 K HA -0.231 4.089 4.320 -0.000 0.000 0.216 225 K C 2.083 178.456 176.600 -0.378 0.000 1.052 225 K CA 1.743 57.714 56.287 -0.527 0.000 0.937 225 K CB -0.357 31.860 32.500 -0.471 0.000 0.719 225 K HN 0.362 nan 8.250 nan 0.000 0.446 226 A N 0.359 123.060 122.820 -0.198 0.000 1.933 226 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 226 A C 2.199 179.734 177.584 -0.083 0.000 1.175 226 A CA 2.223 54.184 52.037 -0.128 0.000 0.628 226 A CB -0.970 17.983 19.000 -0.078 0.000 0.814 226 A HN 0.515 nan 8.150 nan 0.000 0.444 227 T N 0.282 114.801 114.554 -0.057 0.000 2.708 227 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 227 T C 2.246 176.958 174.700 0.019 0.000 1.037 227 T CA 1.612 63.708 62.100 -0.008 0.000 1.146 227 T CB -0.464 68.408 68.868 0.006 0.000 0.865 227 T HN 0.601 nan 8.240 nan 0.000 0.435 228 A N 1.317 124.137 122.820 0.000 0.000 1.877 228 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 228 A C 2.328 179.933 177.584 0.035 0.000 1.186 228 A CA 1.235 53.313 52.037 0.068 0.000 0.620 228 A CB -0.901 18.163 19.000 0.108 0.000 0.822 228 A HN 0.465 nan 8.150 nan 0.000 0.443 229 L N -0.835 120.345 121.223 -0.072 0.000 2.083 229 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 229 L C 2.761 179.625 176.870 -0.009 0.000 1.083 229 L CA 1.750 56.556 54.840 -0.057 0.000 0.752 229 L CB -0.918 41.067 42.059 -0.123 0.000 0.899 229 L HN 0.345 nan 8.230 nan 0.000 0.433 230 T N -0.169 114.381 114.554 -0.006 0.000 2.788 230 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 230 T C 1.954 176.684 174.700 0.050 0.000 1.044 230 T CA 1.288 63.398 62.100 0.016 0.000 1.139 230 T CB -0.119 68.756 68.868 0.012 0.000 0.867 230 T HN 0.449 nan 8.240 nan 0.000 0.454 231 A N 1.728 124.596 122.820 0.080 0.000 1.968 231 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 231 A C 2.255 179.881 177.584 0.070 0.000 1.169 231 A CA 1.246 53.356 52.037 0.122 0.000 0.638 231 A CB -0.609 18.537 19.000 0.242 0.000 0.812 231 A HN 0.498 nan 8.150 nan 0.000 0.446 232 N N -0.351 118.402 118.700 0.088 0.000 2.058 232 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 232 N C 0.610 176.233 175.510 0.190 0.000 1.037 232 N CA 0.738 53.876 53.050 0.147 0.000 0.848 232 N CB -0.186 38.368 38.487 0.112 0.000 1.021 232 N HN 0.376 nan 8.380 nan 0.000 0.422 233 Q N 1.457 121.315 119.800 0.096 0.000 2.454 233 Q HA 0.091 4.431 4.340 -0.000 0.000 0.247 233 Q C -0.613 175.439 176.000 0.086 0.000 1.028 233 Q CA 0.555 56.410 55.803 0.086 0.000 0.910 233 Q CB 0.700 29.459 28.738 0.035 0.000 1.276 233 Q HN 0.313 nan 8.270 nan 0.000 0.489 237 S N -0.955 114.815 115.700 0.117 0.000 2.548 237 S HA 0.083 4.553 4.470 -0.000 0.000 0.215 237 S C 0.246 174.866 174.600 0.033 0.000 0.976 237 S CA 0.173 58.415 58.200 0.070 0.000 0.908 237 S CB -0.173 63.061 63.200 0.057 0.000 0.781 237 S HN 0.212 nan 8.310 nan 0.000 0.519 238 D N 4.299 124.705 120.400 0.010 0.000 2.343 238 D HA 0.275 4.915 4.640 -0.000 0.000 0.255 238 D C -2.347 173.950 176.300 -0.006 0.000 1.187 238 D CA -1.866 52.133 54.000 -0.002 0.000 0.875 238 D CB 0.936 41.727 40.800 -0.016 0.000 1.136 238 D HN 0.154 nan 8.370 nan 0.000 0.469 239 P HA 0.059 nan 4.420 nan 0.000 0.275 239 P C -0.041 177.259 177.300 0.001 0.000 1.227 239 P CA 0.064 63.166 63.100 0.003 0.000 0.781 239 P CB 1.774 33.478 31.700 0.007 0.000 0.906 240 Q N 2.049 121.850 119.800 0.001 0.000 7.856 240 Q HA -0.167 4.173 4.340 -0.000 0.000 0.365 240 Q C 0.742 176.744 176.000 0.004 0.000 1.037 240 Q CA 0.686 56.492 55.803 0.006 0.000 0.534 240 Q CB -1.639 27.103 28.738 0.007 0.000 0.159 240 Q HN 0.291 nan 8.270 nan 0.000 0.890 241 N N 1.099 119.789 118.700 -0.016 0.000 2.142 241 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 241 N C 0.417 175.902 175.510 -0.042 0.000 1.023 241 N CA 1.482 54.509 53.050 -0.038 0.000 0.852 241 N CB -0.142 38.279 38.487 -0.110 0.000 0.998 241 N HN 0.441 nan 8.380 nan 0.000 0.424 245 I N 1.727 122.251 120.570 -0.076 0.000 2.315 245 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 245 I C 3.294 179.322 176.117 -0.149 0.000 1.117 245 I CA 1.637 62.807 61.300 -0.217 0.000 1.404 245 I CB -0.332 37.574 38.000 -0.157 0.000 1.071 245 I HN 0.299 nan 8.210 nan 0.000 0.419 246 I N 1.093 121.622 120.570 -0.068 0.000 2.162 246 I HA -0.144 4.025 4.170 -0.000 0.000 0.238 246 I C 3.113 179.212 176.117 -0.030 0.000 1.076 246 I CA 2.357 63.632 61.300 -0.042 0.000 1.353 246 I CB -1.920 36.069 38.000 -0.019 0.000 1.063 246 I HN 0.303 nan 8.210 nan 0.000 0.408 247 R N -0.299 120.195 120.500 -0.009 0.000 2.261 247 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 247 R C 2.313 178.622 176.300 0.015 0.000 1.141 247 R CA 2.794 58.899 56.100 0.009 0.000 1.001 247 R CB -2.525 27.790 30.300 0.025 0.000 0.866 247 R HN 1.593 nan 8.270 nan 0.000 0.468 248 Y N -1.543 118.755 120.300 -0.003 0.000 2.343 248 Y HA 0.520 5.070 4.550 -0.000 0.000 0.294 248 Y C 2.746 178.631 175.900 -0.024 0.000 1.122 248 Y CA 0.548 58.653 58.100 0.009 0.000 1.173 248 Y CB -0.419 38.039 38.460 -0.003 0.000 1.077 248 Y HN 0.428 nan 8.280 nan 0.000 0.542 249 V N 0.731 120.608 119.914 -0.063 0.000 3.535 249 V HA 0.374 4.494 4.120 -0.000 0.000 0.276 249 V C 0.943 177.023 176.094 -0.023 0.000 1.227 249 V CA 2.823 65.093 62.300 -0.051 0.000 1.209 249 V CB -1.810 29.975 31.823 -0.064 0.000 0.969 249 V HN 0.813 nan 8.190 nan 0.000 0.469 250 E N -2.096 118.098 120.200 -0.011 0.000 2.756 250 E HA 0.468 4.818 4.350 -0.000 0.000 0.218 250 E C 1.245 177.849 176.600 0.007 0.000 1.042 250 E CA 1.767 58.166 56.400 -0.002 0.000 1.713 250 E CB -0.104 29.594 29.700 -0.003 0.000 2.443 250 E HN 1.083 nan 8.360 nan 0.000 1.080 251 T N -0.943 113.620 114.554 0.015 0.000 1.999 251 T HA 0.648 4.997 4.350 -0.000 0.000 0.176 251 T C 1.337 176.061 174.700 0.040 0.000 0.685 251 T CA 0.573 62.687 62.100 0.023 0.000 1.245 251 T CB -0.080 68.800 68.868 0.020 0.000 2.785 251 T HN 0.911 nan 8.240 nan 0.000 0.425 252 G N -0.755 108.071 108.800 0.045 0.000 2.588 252 G HA2 0.495 4.455 3.960 -0.000 0.000 0.278 252 G HA3 0.495 4.455 3.960 -0.000 0.000 0.278 252 G C 0.807 175.769 174.900 0.102 0.000 1.307 252 G CA 1.386 46.522 45.100 0.059 0.000 1.016 252 G HN 1.049 nan 8.290 nan 0.000 0.503 253 Q N -2.653 117.204 119.800 0.096 0.000 2.581 253 Q HA 0.586 4.926 4.340 -0.000 0.000 0.222 253 Q C 1.356 177.393 176.000 0.061 0.000 0.904 253 Q CA 1.747 57.629 55.803 0.131 0.000 0.923 253 Q CB -0.626 28.146 28.738 0.057 0.000 1.117 253 Q HN 2.634 nan 8.270 nan 0.000 0.618 254 F N 0.000 119.958 119.950 0.014 0.000 2.286 254 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 254 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 254 F CB 0.000 39.009 39.000 0.015 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574