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 2gge_1_F DATA FIRST_RESID 3 DATA SEQUENCE LVKIVRIETF PLFHRLEKPY GDANGFKRYR TCYLIRIITE SGIDGWGECV DATA SEQUENCE DWLPALHVGF TKRIIPFLLG KQAGSRLSLV RTIQKWHQRA ASAVSMALTE DATA SEQUENCE IAAKAADCSV CELWGGRYRE EIPVYASFQS YSDSPQWISR SVSNVEAQLK DATA SEQUENCE KGFEQIKVKI GGTSFKEDVR HINALQHTAG SSITMILDAN QSYDAAAAFK DATA SEQUENCE WERYFSEWTN IGWLEEPLPF DQPQDYAMLR SRLSVPVAGG ENMKGPAQYV DATA SEQUENCE PLLSQRCLDI IQPDVMHVNG IDEFRDCLQL ARYFGVRASA HAYDGSLSRL DATA SEQUENCE YALFAQACLP PWSKMKNDHI EPIEWDVMEN PFTDLVSLQP SKGMVHIPKG DATA SEQUENCE KGIGTEINME IVNRYKWDGS AYE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 V N 2.774 122.688 119.914 0.000 0.000 2.475 4 V HA -0.026 4.093 4.120 -0.001 0.000 0.292 4 V C 0.874 176.964 176.094 -0.007 0.000 1.003 4 V CA 0.749 63.048 62.300 -0.002 0.000 1.120 4 V CB 0.389 32.212 31.823 0.001 0.000 0.937 4 V HN 0.179 nan 8.190 nan 0.000 0.476 5 K N 4.748 125.140 120.400 -0.012 0.000 2.107 5 K HA 0.515 4.834 4.320 -0.001 0.000 0.251 5 K C -0.308 176.279 176.600 -0.021 0.000 1.012 5 K CA -0.617 55.657 56.287 -0.021 0.000 0.920 5 K CB 1.198 33.682 32.500 -0.025 0.000 1.033 5 K HN 0.484 nan 8.250 nan 0.000 0.478 6 I N 2.033 122.585 120.570 -0.029 0.000 2.416 6 I HA -0.040 4.130 4.170 -0.001 0.000 0.288 6 I C 1.193 177.292 176.117 -0.029 0.000 1.051 6 I CA -0.151 61.133 61.300 -0.028 0.000 1.375 6 I CB 0.993 38.976 38.000 -0.029 0.000 1.407 6 I HN 0.468 nan 8.210 nan 0.000 0.516 7 V N 2.493 122.393 119.914 -0.024 0.000 3.612 7 V HA 0.431 4.550 4.120 -0.001 0.000 0.268 7 V C 0.571 176.652 176.094 -0.022 0.000 1.365 7 V CA -0.020 62.267 62.300 -0.022 0.000 1.044 7 V CB 0.095 31.908 31.823 -0.018 0.000 0.820 7 V HN 0.829 nan 8.190 nan 0.000 0.444 8 R N -0.083 120.401 120.500 -0.026 0.000 2.604 8 R HA 0.693 5.032 4.340 -0.001 0.000 0.261 8 R C -2.268 174.006 176.300 -0.044 0.000 1.080 8 R CA -0.625 55.456 56.100 -0.031 0.000 0.917 8 R CB 2.354 32.634 30.300 -0.033 0.000 1.252 8 R HN 0.366 nan 8.270 nan 0.000 0.456 9 I N 2.473 123.016 120.570 -0.044 0.000 2.499 9 I HA 0.325 4.495 4.170 -0.001 0.000 0.288 9 I C -0.669 175.386 176.117 -0.104 0.000 1.048 9 I CA -0.683 60.580 61.300 -0.062 0.000 1.062 9 I CB 2.391 40.390 38.000 -0.001 0.000 1.238 9 I HN 0.493 nan 8.210 nan 0.000 0.426 10 E N 3.598 123.700 120.200 -0.164 0.000 2.191 10 E HA 0.556 4.906 4.350 -0.001 0.000 0.274 10 E C -0.681 175.675 176.600 -0.407 0.000 0.948 10 E CA -0.622 55.602 56.400 -0.293 0.000 0.802 10 E CB 2.106 31.666 29.700 -0.233 0.000 1.137 10 E HN 0.633 nan 8.360 nan 0.000 0.397 11 T N -0.697 113.493 114.554 -0.606 0.000 2.876 11 T HA 0.602 4.951 4.350 -0.001 0.000 0.289 11 T C -0.787 173.373 174.700 -0.900 0.000 1.014 11 T CA -0.787 60.960 62.100 -0.587 0.000 0.986 11 T CB 0.474 69.146 68.868 -0.327 0.000 1.021 11 T HN 0.281 nan 8.240 nan 0.000 0.458 12 F N 3.047 122.760 119.950 -0.395 0.000 2.564 12 F HA 0.380 4.907 4.527 -0.001 0.000 0.361 12 F C -2.357 173.162 175.800 -0.468 0.000 1.161 12 F CA -2.449 55.390 58.000 -0.269 0.000 1.198 12 F CB 1.553 40.524 39.000 -0.048 0.000 1.424 12 F HN 0.343 nan 8.300 nan 0.000 0.517 13 P HA 0.141 nan 4.420 nan 0.000 0.267 13 P C -0.639 176.726 177.300 0.108 0.000 1.209 13 P CA 0.375 63.361 63.100 -0.189 0.000 0.763 13 P CB 1.235 32.971 31.700 0.060 0.000 0.816 14 L N 3.885 125.148 121.223 0.068 0.000 2.323 14 L HA 0.698 5.038 4.340 -0.001 0.000 0.265 14 L C -0.221 176.852 176.870 0.338 0.000 1.012 14 L CA -0.986 53.987 54.840 0.221 0.000 0.820 14 L CB 1.796 43.879 42.059 0.040 0.000 1.334 14 L HN 0.284 nan 8.230 nan 0.000 0.427 15 F N 0.600 120.845 119.950 0.493 0.000 2.650 15 F HA 0.539 5.066 4.527 -0.001 0.000 0.310 15 F C -1.296 174.839 175.800 0.557 0.000 1.112 15 F CA -0.405 57.868 58.000 0.455 0.000 0.986 15 F CB 1.771 40.980 39.000 0.349 0.000 1.285 15 F HN 0.559 nan 8.300 nan 0.000 0.440 16 H N 4.188 123.014 119.070 -0.407 0.000 3.017 16 H HA 0.403 4.958 4.556 -0.001 0.000 0.340 16 H C -1.352 173.688 175.328 -0.479 0.000 1.014 16 H CA -0.733 55.156 56.048 -0.266 0.000 1.341 16 H CB 1.305 30.764 29.762 -0.504 0.000 1.739 16 H HN 0.832 nan 8.280 nan 0.000 0.506 17 R N 4.708 124.933 120.500 -0.457 0.000 2.438 17 R HA 0.319 4.658 4.340 -0.001 0.000 0.287 17 R C -0.542 175.400 176.300 -0.596 0.000 1.077 17 R CA -0.519 55.416 56.100 -0.274 0.000 1.034 17 R CB 0.492 30.899 30.300 0.179 0.000 0.993 17 R HN 0.649 nan 8.270 nan 0.000 0.459 18 L N 3.922 124.949 121.223 -0.327 0.000 2.380 18 L HA 0.036 4.375 4.340 -0.001 0.000 0.273 18 L C 1.790 178.593 176.870 -0.112 0.000 1.138 18 L CA 0.180 54.873 54.840 -0.245 0.000 0.832 18 L CB 1.257 43.169 42.059 -0.245 0.000 1.124 18 L HN 0.852 nan 8.230 nan 0.000 0.454 19 E N 3.608 123.795 120.200 -0.022 0.000 2.017 19 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 19 E C -0.078 176.542 176.600 0.032 0.000 0.997 19 E CA 1.282 57.703 56.400 0.036 0.000 0.804 19 E CB 0.357 30.111 29.700 0.089 0.000 0.757 19 E HN 0.513 nan 8.360 nan 0.000 0.448 20 K N 1.821 122.252 120.400 0.052 0.000 2.292 20 K HA 0.389 4.708 4.320 -0.001 0.000 0.257 20 K C -2.436 174.159 176.600 -0.007 0.000 0.940 20 K CA -2.124 54.190 56.287 0.045 0.000 0.811 20 K CB 1.933 34.495 32.500 0.103 0.000 1.120 20 K HN 0.116 nan 8.250 nan 0.000 0.428 21 P HA 0.126 nan 4.420 nan 0.000 0.276 21 P C -1.395 175.924 177.300 0.032 0.000 1.244 21 P CA -0.215 62.779 63.100 -0.178 0.000 0.801 21 P CB 0.357 31.963 31.700 -0.157 0.000 1.006 22 Y N -2.064 118.377 120.300 0.236 0.000 2.597 22 Y HA 0.825 5.374 4.550 -0.001 0.000 0.340 22 Y C -0.296 175.783 175.900 0.298 0.000 1.097 22 Y CA -1.200 57.087 58.100 0.312 0.000 1.037 22 Y CB 1.159 39.740 38.460 0.201 0.000 1.305 22 Y HN 0.703 nan 8.280 nan 0.000 0.463 23 G N 0.391 109.459 108.800 0.448 0.000 2.682 23 G HA2 0.558 4.517 3.960 -0.001 0.000 0.303 23 G HA3 0.558 4.517 3.960 -0.001 0.000 0.303 23 G C -2.142 172.818 174.900 0.101 0.000 1.341 23 G CA -0.575 44.611 45.100 0.144 0.000 0.784 23 G HN 0.890 nan 8.290 nan 0.000 0.497 24 D N -2.135 118.282 120.400 0.027 0.000 2.758 24 D HA 0.603 5.243 4.640 -0.001 0.000 0.279 24 D C 1.426 177.762 176.300 0.059 0.000 1.111 24 D CA 0.152 54.204 54.000 0.087 0.000 1.109 24 D CB 0.917 41.694 40.800 -0.039 0.000 1.428 24 D HN 0.750 nan 8.370 nan 0.000 0.586 25 A N -0.305 122.554 122.820 0.064 0.000 2.032 25 A HA -0.235 4.085 4.320 -0.001 0.000 0.221 25 A C 1.483 178.987 177.584 -0.133 0.000 1.165 25 A CA 1.483 53.482 52.037 -0.062 0.000 0.645 25 A CB -0.964 17.999 19.000 -0.061 0.000 0.807 25 A HN 0.544 nan 8.150 nan 0.000 0.453 26 N N -0.274 118.360 118.700 -0.111 0.000 2.521 26 N HA 0.225 4.965 4.740 -0.001 0.000 0.188 26 N C 0.924 176.345 175.510 -0.149 0.000 1.146 26 N CA 1.108 54.091 53.050 -0.111 0.000 0.893 26 N CB 0.108 38.548 38.487 -0.078 0.000 0.975 26 N HN 0.720 nan 8.380 nan 0.000 0.451 27 G N 0.195 108.849 108.800 -0.244 0.000 2.434 27 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.671 27 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.671 27 G C -1.292 173.403 174.900 -0.341 0.000 1.280 27 G CA -1.001 43.891 45.100 -0.348 0.000 0.975 27 G HN 0.018 nan 8.290 nan 0.000 0.510 28 F N 1.245 121.168 119.950 -0.044 0.000 2.412 28 F HA 0.571 5.098 4.527 -0.001 0.000 0.348 28 F C 1.178 176.912 175.800 -0.110 0.000 1.102 28 F CA -0.044 57.926 58.000 -0.051 0.000 1.196 28 F CB 1.450 40.421 39.000 -0.048 0.000 1.144 28 F HN 0.355 nan 8.300 nan 0.000 0.541 29 K N 3.113 123.522 120.400 0.015 0.000 2.143 29 K HA 0.392 4.712 4.320 -0.001 0.000 0.272 29 K C 0.698 177.106 176.600 -0.321 0.000 1.001 29 K CA -0.621 55.552 56.287 -0.191 0.000 0.915 29 K CB 1.267 33.683 32.500 -0.141 0.000 1.047 29 K HN 0.476 nan 8.250 nan 0.000 0.458 30 R N 1.381 121.628 120.500 -0.421 0.000 2.394 30 R HA 0.118 4.457 4.340 -0.001 0.000 0.220 30 R C -0.113 175.970 176.300 -0.361 0.000 0.887 30 R CA 0.359 56.236 56.100 -0.371 0.000 1.034 30 R CB 0.402 30.448 30.300 -0.425 0.000 1.179 30 R HN 0.728 nan 8.270 nan 0.000 0.561 31 Y N -1.910 118.156 120.300 -0.389 0.000 2.744 31 Y HA 0.709 5.259 4.550 -0.001 0.000 0.330 31 Y C -0.957 174.781 175.900 -0.271 0.000 1.263 31 Y CA -1.584 56.254 58.100 -0.437 0.000 1.065 31 Y CB 0.922 39.008 38.460 -0.624 0.000 1.306 31 Y HN -0.399 nan 8.280 nan 0.000 0.459 32 R N 0.593 121.084 120.500 -0.015 0.000 2.771 32 R HA 0.744 5.083 4.340 -0.001 0.000 0.274 32 R C -1.023 175.429 176.300 0.255 0.000 0.987 32 R CA -0.416 55.757 56.100 0.121 0.000 0.908 32 R CB 1.797 32.194 30.300 0.163 0.000 1.213 32 R HN 1.080 nan 8.270 nan 0.000 0.468 33 T N -3.081 111.579 114.554 0.176 0.000 2.669 33 T HA 0.737 5.087 4.350 -0.001 0.000 0.283 33 T C -0.414 174.062 174.700 -0.373 0.000 1.019 33 T CA -0.740 61.354 62.100 -0.010 0.000 1.039 33 T CB 1.844 70.757 68.868 0.076 0.000 1.374 33 T HN 0.751 nan 8.240 nan 0.000 0.523 34 C N -0.040 119.032 119.300 -0.380 0.000 3.068 34 C HA 0.647 5.106 4.460 -0.001 0.000 0.344 34 C C -2.539 172.361 174.990 -0.149 0.000 1.223 34 C CA -0.860 57.912 59.018 -0.411 0.000 1.153 34 C CB 0.188 27.324 27.740 -1.007 0.000 1.396 34 C HN 1.161 nan 8.230 nan 0.000 0.485 35 Y N 4.233 124.441 120.300 -0.154 0.000 2.287 35 Y HA 0.674 5.224 4.550 -0.001 0.000 0.325 35 Y C -1.230 174.659 175.900 -0.019 0.000 1.139 35 Y CA -0.627 57.436 58.100 -0.062 0.000 1.167 35 Y CB 0.782 39.220 38.460 -0.036 0.000 1.158 35 Y HN 0.771 nan 8.280 nan 0.000 0.434 36 L N 7.198 128.393 121.223 -0.047 0.000 2.331 36 L HA 0.696 5.036 4.340 -0.001 0.000 0.275 36 L C -0.418 176.542 176.870 0.150 0.000 1.022 36 L CA -1.202 53.730 54.840 0.153 0.000 0.812 36 L CB 1.894 44.111 42.059 0.263 0.000 1.257 36 L HN 0.668 nan 8.230 nan 0.000 0.435 37 I N -0.331 120.340 120.570 0.170 0.000 2.892 37 I HA 0.669 4.838 4.170 -0.001 0.000 0.306 37 I C -0.723 175.385 176.117 -0.015 0.000 1.078 37 I CA -0.756 60.558 61.300 0.024 0.000 1.032 37 I CB 2.183 40.096 38.000 -0.145 0.000 1.229 37 I HN 0.577 nan 8.210 nan 0.000 0.435 38 R N 5.529 125.891 120.500 -0.229 0.000 2.500 38 R HA 0.576 4.916 4.340 -0.001 0.000 0.299 38 R C -1.812 174.289 176.300 -0.331 0.000 1.038 38 R CA -0.559 55.169 56.100 -0.620 0.000 0.903 38 R CB 1.323 30.933 30.300 -1.151 0.000 1.177 38 R HN 0.814 nan 8.270 nan 0.000 0.455 39 I N 6.229 126.657 120.570 -0.236 0.000 2.365 39 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 39 I C -0.097 175.945 176.117 -0.126 0.000 1.004 39 I CA -0.660 60.570 61.300 -0.118 0.000 1.311 39 I CB 1.412 39.390 38.000 -0.037 0.000 1.401 39 I HN 0.486 nan 8.210 nan 0.000 0.491 40 I N 5.262 125.779 120.570 -0.088 0.000 2.466 40 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 40 I C 0.494 176.589 176.117 -0.037 0.000 1.026 40 I CA -0.342 60.918 61.300 -0.067 0.000 1.078 40 I CB 2.099 40.060 38.000 -0.066 0.000 1.249 40 I HN 0.590 nan 8.210 nan 0.000 0.429 41 T N -0.122 114.417 114.554 -0.024 0.000 2.884 41 T HA 0.287 4.636 4.350 -0.001 0.000 0.277 41 T C 0.930 175.622 174.700 -0.012 0.000 0.976 41 T CA -0.508 61.583 62.100 -0.015 0.000 0.956 41 T CB 1.362 70.225 68.868 -0.007 0.000 1.113 41 T HN 0.703 nan 8.240 nan 0.000 0.554 42 E N 0.117 120.311 120.200 -0.010 0.000 2.153 42 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 42 E C 1.904 178.501 176.600 -0.004 0.000 0.988 42 E CA 1.377 57.772 56.400 -0.008 0.000 0.811 42 E CB -0.219 29.476 29.700 -0.007 0.000 0.746 42 E HN 0.737 nan 8.360 nan 0.000 0.466 43 S N -1.807 113.892 115.700 -0.002 0.000 2.575 43 S HA 0.244 4.714 4.470 -0.001 0.000 0.215 43 S C 1.456 176.058 174.600 0.004 0.000 0.966 43 S CA 0.412 58.613 58.200 0.002 0.000 0.911 43 S CB 0.699 63.901 63.200 0.003 0.000 0.780 43 S HN 0.484 nan 8.310 nan 0.000 0.514 44 G N 1.076 109.877 108.800 0.002 0.000 2.234 44 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.235 44 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.235 44 G C 0.027 174.932 174.900 0.009 0.000 0.997 44 G CA -0.086 45.017 45.100 0.005 0.000 0.623 44 G HN 0.566 nan 8.290 nan 0.000 0.514 45 I N 3.222 123.798 120.570 0.010 0.000 2.598 45 I HA 0.353 4.523 4.170 -0.001 0.000 0.284 45 I C 0.356 176.477 176.117 0.007 0.000 1.140 45 I CA 0.163 61.473 61.300 0.017 0.000 1.420 45 I CB 0.575 38.585 38.000 0.018 0.000 1.387 45 I HN 0.389 nan 8.210 nan 0.000 0.553 46 D N 5.043 125.452 120.400 0.014 0.000 2.374 46 D HA 0.689 5.329 4.640 -0.001 0.000 0.239 46 D C -0.535 175.767 176.300 0.004 0.000 0.991 46 D CA -0.698 53.283 54.000 -0.031 0.000 0.960 46 D CB 2.198 42.947 40.800 -0.085 0.000 1.284 46 D HN 0.566 nan 8.370 nan 0.000 0.512 47 G N -0.378 108.378 108.800 -0.073 0.000 2.701 47 G HA2 0.484 4.443 3.960 -0.001 0.000 0.300 47 G HA3 0.484 4.443 3.960 -0.001 0.000 0.300 47 G C -1.893 172.962 174.900 -0.075 0.000 1.410 47 G CA -1.003 44.120 45.100 0.039 0.000 1.014 47 G HN 0.327 nan 8.290 nan 0.000 0.509 48 W N 0.930 122.292 121.300 0.103 0.000 2.496 48 W HA 0.667 5.327 4.660 -0.001 0.000 0.327 48 W C 0.532 177.121 176.519 0.117 0.000 1.086 48 W CA -0.191 57.214 57.345 0.099 0.000 1.222 48 W CB 2.544 32.050 29.460 0.076 0.000 1.304 48 W HN 0.767 nan 8.180 nan 0.000 0.547 49 G N 1.155 110.143 108.800 0.314 0.000 2.574 49 G HA2 0.594 4.553 3.960 -0.001 0.000 0.299 49 G HA3 0.594 4.553 3.960 -0.001 0.000 0.299 49 G C -1.921 173.103 174.900 0.206 0.000 1.298 49 G CA -0.725 44.501 45.100 0.210 0.000 0.952 49 G HN 0.405 nan 8.290 nan 0.000 0.477 50 E N -0.983 119.306 120.200 0.148 0.000 2.266 50 E HA 0.629 4.978 4.350 -0.001 0.000 0.268 50 E C -0.431 176.239 176.600 0.117 0.000 0.879 50 E CA -0.836 55.639 56.400 0.125 0.000 0.762 50 E CB 1.927 31.672 29.700 0.074 0.000 1.199 50 E HN 0.811 nan 8.360 nan 0.000 0.422 51 C N 0.511 119.901 119.300 0.149 0.000 3.323 51 C HA 0.905 5.365 4.460 -0.001 0.000 0.324 51 C C -1.034 174.029 174.990 0.123 0.000 1.428 51 C CA -0.715 58.389 59.018 0.144 0.000 1.368 51 C CB 0.744 28.604 27.740 0.200 0.000 1.731 51 C HN 0.489 nan 8.230 nan 0.000 0.455 52 V N 1.447 121.434 119.914 0.122 0.000 2.777 52 V HA 0.843 4.963 4.120 -0.001 0.000 0.306 52 V C -1.327 174.859 176.094 0.153 0.000 1.112 52 V CA 0.349 62.715 62.300 0.111 0.000 0.917 52 V CB 1.852 33.721 31.823 0.077 0.000 1.018 52 V HN 1.189 nan 8.190 nan 0.000 0.426 53 D N 1.936 122.426 120.400 0.150 0.000 2.926 53 D HA 0.115 4.755 4.640 -0.001 0.000 0.282 53 D C -1.587 174.843 176.300 0.216 0.000 1.201 53 D CA -0.582 53.533 54.000 0.193 0.000 0.735 53 D CB 0.862 41.776 40.800 0.190 0.000 1.257 53 D HN 0.431 nan 8.370 nan 0.000 0.428 54 W N 3.663 125.002 121.300 0.064 0.000 2.520 54 W HA 0.107 4.766 4.660 -0.001 0.000 0.337 54 W C 0.946 177.446 176.519 -0.031 0.000 1.406 54 W CA 0.291 57.662 57.345 0.044 0.000 1.318 54 W CB 0.038 29.540 29.460 0.070 0.000 1.338 54 W HN 0.408 nan 8.180 nan 0.000 0.570 55 L N 8.275 129.163 121.223 -0.559 0.000 1.989 55 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 55 L C -0.206 176.273 176.870 -0.652 0.000 1.071 55 L CA 1.267 55.679 54.840 -0.712 0.000 0.749 55 L CB -2.046 39.203 42.059 -1.350 0.000 0.890 55 L HN 0.328 nan 8.230 nan 0.000 0.431 56 P HA -0.253 nan 4.420 nan 0.000 0.215 56 P C 1.488 178.696 177.300 -0.154 0.000 1.163 56 P CA 2.190 65.036 63.100 -0.424 0.000 0.894 56 P CB -0.039 31.101 31.700 -0.933 0.000 0.791 57 A N -1.195 121.544 122.820 -0.135 0.000 1.930 57 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 57 A C 2.131 179.790 177.584 0.125 0.000 1.175 57 A CA 1.377 53.506 52.037 0.153 0.000 0.627 57 A CB -1.619 17.608 19.000 0.377 0.000 0.815 57 A HN 0.151 nan 8.150 nan 0.000 0.443 58 L N -1.109 120.150 121.223 0.061 0.000 2.141 58 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 58 L C 2.185 179.041 176.870 -0.023 0.000 1.094 58 L CA 2.416 57.252 54.840 -0.007 0.000 0.763 58 L CB -0.773 41.193 42.059 -0.154 0.000 0.908 58 L HN 0.602 nan 8.230 nan 0.000 0.437 59 H N -1.107 117.963 119.070 0.000 0.000 2.333 59 H HA -0.079 4.476 4.556 -0.001 0.000 0.302 59 H C 2.191 177.628 175.328 0.182 0.000 1.075 59 H CA 2.043 58.211 56.048 0.200 0.000 1.348 59 H CB -0.192 29.782 29.762 0.354 0.000 1.393 59 H HN 0.222 nan 8.280 nan 0.000 0.509 60 V N -1.388 118.574 119.914 0.080 0.000 2.332 60 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 60 V C 2.477 178.550 176.094 -0.034 0.000 1.055 60 V CA 1.997 64.302 62.300 0.009 0.000 1.038 60 V CB -1.527 30.326 31.823 0.051 0.000 0.651 60 V HN 0.489 nan 8.190 nan 0.000 0.450 61 G N -0.384 108.400 108.800 -0.027 0.000 2.529 61 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 61 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 61 G C 1.353 176.105 174.900 -0.246 0.000 1.177 61 G CA 1.471 46.499 45.100 -0.121 0.000 0.773 61 G HN 0.523 nan 8.290 nan 0.000 0.573 62 F N 1.704 121.542 119.950 -0.187 0.000 2.051 62 F HA -0.079 4.447 4.527 -0.001 0.000 0.296 62 F C 3.322 179.050 175.800 -0.121 0.000 1.122 62 F CA 2.122 60.039 58.000 -0.137 0.000 1.201 62 F CB -0.916 38.035 39.000 -0.082 0.000 0.978 62 F HN 0.227 nan 8.300 nan 0.000 0.472 63 T N -1.887 112.660 114.554 -0.011 0.000 2.821 63 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 63 T C 1.561 176.243 174.700 -0.031 0.000 1.046 63 T CA 0.985 63.055 62.100 -0.050 0.000 1.139 63 T CB -0.208 68.575 68.868 -0.142 0.000 0.871 63 T HN 0.073 nan 8.240 nan 0.000 0.454 64 K N 0.458 120.827 120.400 -0.052 0.000 2.367 64 K HA 0.343 4.662 4.320 -0.001 0.000 0.194 64 K C 1.873 178.415 176.600 -0.096 0.000 1.027 64 K CA 0.244 56.495 56.287 -0.061 0.000 1.075 64 K CB 0.632 33.096 32.500 -0.060 0.000 0.845 64 K HN 0.442 nan 8.250 nan 0.000 0.529 65 R N -0.458 119.978 120.500 -0.107 0.000 3.062 65 R HA 0.281 4.620 4.340 -0.001 0.000 0.161 65 R C 1.777 178.047 176.300 -0.050 0.000 0.778 65 R CA 0.094 56.083 56.100 -0.186 0.000 1.168 65 R CB 0.039 30.125 30.300 -0.357 0.000 1.618 65 R HN -0.071 nan 8.270 nan 0.000 0.566 66 I N 0.973 121.533 120.570 -0.015 0.000 2.277 66 I HA -0.094 4.076 4.170 -0.001 0.000 0.243 66 I C 1.960 178.217 176.117 0.234 0.000 1.094 66 I CA 1.083 62.462 61.300 0.131 0.000 1.393 66 I CB -0.007 37.900 38.000 -0.155 0.000 1.078 66 I HN 0.164 nan 8.210 nan 0.000 0.417 67 I N 0.739 121.418 120.570 0.182 0.000 2.142 67 I HA -0.203 3.967 4.170 -0.001 0.000 0.240 67 I C -0.455 175.734 176.117 0.120 0.000 1.078 67 I CA 1.581 62.982 61.300 0.167 0.000 1.343 67 I CB -1.724 36.358 38.000 0.137 0.000 1.046 67 I HN 0.146 nan 8.210 nan 0.000 0.405 68 P HA -0.224 nan 4.420 nan 0.000 0.217 68 P C 1.679 179.062 177.300 0.137 0.000 1.148 68 P CA 1.488 64.637 63.100 0.082 0.000 0.828 68 P CB -0.115 31.615 31.700 0.050 0.000 0.783 69 F N -0.145 119.854 119.950 0.082 0.000 2.146 69 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 69 F C 1.882 177.754 175.800 0.119 0.000 1.096 69 F CA 1.362 59.454 58.000 0.153 0.000 1.275 69 F CB -0.808 38.402 39.000 0.350 0.000 1.008 69 F HN -0.250 nan 8.300 nan 0.000 0.480 70 L N 0.089 121.335 121.223 0.038 0.000 2.109 70 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 70 L C 0.775 177.572 176.870 -0.122 0.000 1.086 70 L CA 0.119 54.898 54.840 -0.102 0.000 0.760 70 L CB -0.558 41.552 42.059 0.086 0.000 0.910 70 L HN -0.036 nan 8.230 nan 0.000 0.437 71 L N 0.686 121.877 121.223 -0.054 0.000 2.559 71 L HA 0.014 4.354 4.340 -0.001 0.000 0.274 71 L C 1.315 178.138 176.870 -0.080 0.000 1.205 71 L CA 0.817 55.628 54.840 -0.048 0.000 0.907 71 L CB -0.052 41.996 42.059 -0.019 0.000 1.153 71 L HN 0.417 nan 8.230 nan 0.000 0.490 72 G N 1.747 110.506 108.800 -0.069 0.000 2.195 72 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.246 72 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.246 72 G C 0.314 175.161 174.900 -0.088 0.000 0.984 72 G CA -0.461 44.599 45.100 -0.067 0.000 0.633 72 G HN 0.460 nan 8.290 nan 0.000 0.525 73 K N 0.632 120.955 120.400 -0.128 0.000 2.237 73 K HA 0.383 4.703 4.320 -0.001 0.000 0.270 73 K C 0.527 177.081 176.600 -0.077 0.000 1.015 73 K CA -0.613 55.590 56.287 -0.141 0.000 0.949 73 K CB 1.085 33.440 32.500 -0.242 0.000 0.976 73 K HN 0.323 nan 8.250 nan 0.000 0.472 74 Q N 1.636 121.401 119.800 -0.058 0.000 2.244 74 Q HA 0.054 4.394 4.340 -0.001 0.000 0.276 74 Q C 0.522 176.510 176.000 -0.019 0.000 1.122 74 Q CA 0.435 56.221 55.803 -0.029 0.000 0.920 74 Q CB 0.684 29.412 28.738 -0.017 0.000 1.186 74 Q HN 0.639 nan 8.270 nan 0.000 0.393 75 A N 3.752 126.567 122.820 -0.009 0.000 2.121 75 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 75 A C 1.642 179.239 177.584 0.021 0.000 1.154 75 A CA 1.274 53.315 52.037 0.006 0.000 0.679 75 A CB -0.541 18.464 19.000 0.008 0.000 0.795 75 A HN 0.857 nan 8.150 nan 0.000 0.458 76 G N -0.952 107.858 108.800 0.018 0.000 2.534 76 G HA2 0.065 4.025 3.960 -0.001 0.000 0.217 76 G HA3 0.065 4.025 3.960 -0.001 0.000 0.217 76 G C 0.818 175.738 174.900 0.032 0.000 1.128 76 G CA 0.755 45.871 45.100 0.027 0.000 0.784 76 G HN 0.424 nan 8.290 nan 0.000 0.542 77 S N 0.408 116.123 115.700 0.026 0.000 3.983 77 S HA 0.234 4.703 4.470 -0.001 0.000 0.194 77 S C 1.533 176.158 174.600 0.041 0.000 1.464 77 S CA -0.560 57.658 58.200 0.030 0.000 1.021 77 S CB 0.699 63.911 63.200 0.020 0.000 1.424 77 S HN 0.493 nan 8.310 nan 0.000 0.473 78 R N 1.740 122.271 120.500 0.052 0.000 2.066 78 R HA 0.007 4.347 4.340 -0.001 0.000 0.232 78 R C 1.648 177.983 176.300 0.058 0.000 1.131 78 R CA 1.156 57.294 56.100 0.063 0.000 0.955 78 R CB -0.291 30.058 30.300 0.082 0.000 0.851 78 R HN 0.476 nan 8.270 nan 0.000 0.432 79 L N 0.223 121.478 121.223 0.053 0.000 2.013 79 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 79 L C 2.747 179.634 176.870 0.028 0.000 1.073 79 L CA 1.706 56.570 54.840 0.041 0.000 0.753 79 L CB -0.707 41.374 42.059 0.037 0.000 0.890 79 L HN 0.310 nan 8.230 nan 0.000 0.432 80 S N 0.159 115.878 115.700 0.031 0.000 2.348 80 S HA -0.127 4.342 4.470 -0.001 0.000 0.221 80 S C 2.033 176.657 174.600 0.040 0.000 1.033 80 S CA 1.134 59.350 58.200 0.028 0.000 1.010 80 S CB -0.234 62.986 63.200 0.033 0.000 0.891 80 S HN 0.285 nan 8.310 nan 0.000 0.442 81 L N 1.074 122.339 121.223 0.070 0.000 2.046 81 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 81 L C 2.542 179.456 176.870 0.073 0.000 1.077 81 L CA 1.113 56.031 54.840 0.130 0.000 0.747 81 L CB -0.657 41.478 42.059 0.127 0.000 0.896 81 L HN 0.243 nan 8.230 nan 0.000 0.432 82 V N -0.084 119.855 119.914 0.041 0.000 2.307 82 V HA -0.286 3.834 4.120 -0.001 0.000 0.245 82 V C 2.660 178.725 176.094 -0.048 0.000 1.045 82 V CA 2.006 64.314 62.300 0.013 0.000 1.024 82 V CB -0.688 31.154 31.823 0.032 0.000 0.651 82 V HN 0.472 nan 8.190 nan 0.000 0.449 83 R N -0.027 120.443 120.500 -0.050 0.000 2.096 83 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 83 R C 2.283 178.472 176.300 -0.186 0.000 1.127 83 R CA 2.137 58.185 56.100 -0.088 0.000 0.968 83 R CB -0.550 29.715 30.300 -0.057 0.000 0.861 83 R HN 0.513 nan 8.270 nan 0.000 0.440 84 T N 1.008 115.423 114.554 -0.232 0.000 2.720 84 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 84 T C 1.783 176.011 174.700 -0.787 0.000 1.037 84 T CA 1.667 63.479 62.100 -0.481 0.000 1.144 84 T CB -0.112 68.493 68.868 -0.438 0.000 0.864 84 T HN 0.214 nan 8.240 nan 0.000 0.444 85 I N 0.730 120.968 120.570 -0.553 0.000 2.353 85 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 85 I C 2.764 178.713 176.117 -0.281 0.000 1.119 85 I CA 1.017 62.025 61.300 -0.487 0.000 1.417 85 I CB -0.388 37.512 38.000 -0.168 0.000 1.078 85 I HN 0.264 nan 8.210 nan 0.000 0.421 86 Q N 0.853 120.539 119.800 -0.190 0.000 2.142 86 Q HA -0.331 4.008 4.340 -0.001 0.000 0.213 86 Q C 2.114 178.044 176.000 -0.116 0.000 1.004 86 Q CA 2.088 57.827 55.803 -0.106 0.000 0.883 86 Q CB -0.219 28.463 28.738 -0.093 0.000 0.939 86 Q HN 0.492 nan 8.270 nan 0.000 0.413 87 K N -0.924 119.342 120.400 -0.223 0.000 2.211 87 K HA -0.139 4.181 4.320 -0.001 0.000 0.203 87 K C 1.735 178.319 176.600 -0.026 0.000 1.050 87 K CA 1.085 57.271 56.287 -0.169 0.000 0.945 87 K CB 0.021 32.372 32.500 -0.247 0.000 0.732 87 K HN 0.326 nan 8.250 nan 0.000 0.451 88 W N -0.296 120.952 121.300 -0.087 0.000 2.494 88 W HA 0.067 4.727 4.660 -0.000 0.000 0.286 88 W C 0.897 177.397 176.519 -0.032 0.000 1.218 88 W CA 0.574 57.875 57.345 -0.073 0.000 1.313 88 W CB -0.041 29.360 29.460 -0.098 0.000 1.105 88 W HN 0.086 nan 8.180 nan 0.000 0.561 89 H N 0.411 119.525 119.070 0.073 0.000 3.225 89 H HA 0.048 4.604 4.556 -0.001 0.000 0.338 89 H C 1.188 176.497 175.328 -0.030 0.000 1.433 89 H CA 0.008 56.060 56.048 0.007 0.000 1.648 89 H CB 0.381 30.125 29.762 -0.029 0.000 2.064 89 H HN -0.053 nan 8.280 nan 0.000 0.587 90 Q N 3.914 123.761 119.800 0.079 0.000 2.029 90 Q HA -0.172 4.168 4.340 -0.001 0.000 0.209 90 Q C 1.319 177.416 176.000 0.162 0.000 0.999 90 Q CA 1.998 57.847 55.803 0.076 0.000 0.857 90 Q CB 0.074 28.813 28.738 0.001 0.000 0.926 90 Q HN 0.523 nan 8.270 nan 0.000 0.415 91 R N 0.164 120.813 120.500 0.248 0.000 2.081 91 R HA -0.027 4.312 4.340 -0.001 0.000 0.235 91 R C 2.366 178.784 176.300 0.197 0.000 1.131 91 R CA 1.355 57.599 56.100 0.241 0.000 0.960 91 R CB -1.188 29.279 30.300 0.280 0.000 0.856 91 R HN 0.491 nan 8.270 nan 0.000 0.436 92 A N 1.722 124.607 122.820 0.109 0.000 1.908 92 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 92 A C 2.483 180.102 177.584 0.059 0.000 1.181 92 A CA 1.856 53.837 52.037 -0.093 0.000 0.627 92 A CB -0.630 17.888 19.000 -0.804 0.000 0.818 92 A HN 0.374 nan 8.150 nan 0.000 0.445 93 A N 0.346 123.199 122.820 0.054 0.000 1.948 93 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 93 A C 2.514 180.143 177.584 0.077 0.000 1.177 93 A CA 2.705 54.774 52.037 0.053 0.000 0.636 93 A CB -0.950 18.070 19.000 0.033 0.000 0.815 93 A HN 1.065 nan 8.150 nan 0.000 0.449 94 S N -0.376 115.378 115.700 0.090 0.000 2.395 94 S HA 0.216 4.686 4.470 -0.001 0.000 0.225 94 S C 2.128 176.760 174.600 0.053 0.000 1.027 94 S CA 1.107 59.344 58.200 0.063 0.000 0.965 94 S CB -0.681 62.555 63.200 0.060 0.000 0.812 94 S HN 0.901 nan 8.310 nan 0.000 0.482 95 A N 2.271 125.165 122.820 0.123 0.000 1.841 95 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 95 A C 2.441 180.111 177.584 0.143 0.000 1.199 95 A CA 2.059 54.190 52.037 0.157 0.000 0.621 95 A CB -1.501 17.671 19.000 0.286 0.000 0.835 95 A HN 0.468 nan 8.150 nan 0.000 0.445 96 V N 1.151 121.180 119.914 0.191 0.000 2.278 96 V HA -0.321 3.798 4.120 -0.001 0.000 0.251 96 V C 3.049 179.199 176.094 0.092 0.000 1.062 96 V CA 2.715 65.108 62.300 0.155 0.000 1.038 96 V CB -1.290 30.631 31.823 0.163 0.000 0.646 96 V HN 0.874 nan 8.190 nan 0.000 0.447 97 S N -0.220 115.519 115.700 0.065 0.000 2.370 97 S HA -0.280 4.190 4.470 -0.001 0.000 0.226 97 S C 1.969 176.566 174.600 -0.005 0.000 1.033 97 S CA 2.150 60.375 58.200 0.041 0.000 1.011 97 S CB -0.538 62.684 63.200 0.037 0.000 0.852 97 S HN 0.535 nan 8.310 nan 0.000 0.457 98 M N 1.743 121.276 119.600 -0.111 0.000 2.067 98 M HA 0.009 4.488 4.480 -0.001 0.000 0.260 98 M C 2.853 179.147 176.300 -0.009 0.000 1.069 98 M CA 1.617 56.725 55.300 -0.320 0.000 1.117 98 M CB -0.900 31.400 32.600 -0.500 0.000 1.334 98 M HN 0.541 nan 8.290 nan 0.000 0.407 99 A N 0.690 123.549 122.820 0.066 0.000 1.892 99 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 99 A C 2.066 179.710 177.584 0.100 0.000 1.188 99 A CA 1.703 53.807 52.037 0.112 0.000 0.631 99 A CB -1.173 17.877 19.000 0.083 0.000 0.822 99 A HN 0.506 nan 8.150 nan 0.000 0.447 100 L N -0.896 120.378 121.223 0.085 0.000 2.376 100 L HA -0.080 4.259 4.340 -0.001 0.000 0.219 100 L C 2.410 179.343 176.870 0.106 0.000 1.133 100 L CA 1.244 56.135 54.840 0.084 0.000 0.816 100 L CB -0.535 41.570 42.059 0.077 0.000 0.933 100 L HN 0.347 nan 8.230 nan 0.000 0.449 101 T N -1.230 113.406 114.554 0.135 0.000 2.894 101 T HA -0.129 4.221 4.350 -0.001 0.000 0.258 101 T C 1.751 176.545 174.700 0.157 0.000 1.043 101 T CA 0.692 62.898 62.100 0.177 0.000 1.141 101 T CB 0.133 69.162 68.868 0.268 0.000 0.873 101 T HN 0.298 nan 8.240 nan 0.000 0.449 102 E N 0.801 121.127 120.200 0.209 0.000 2.070 102 E HA -0.143 4.207 4.350 -0.001 0.000 0.197 102 E C 2.063 178.724 176.600 0.101 0.000 1.004 102 E CA 1.189 57.697 56.400 0.179 0.000 0.805 102 E CB -0.218 29.634 29.700 0.253 0.000 0.744 102 E HN 0.456 nan 8.360 nan 0.000 0.451 103 I N 0.670 121.295 120.570 0.092 0.000 2.163 103 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 103 I C 2.585 178.729 176.117 0.045 0.000 1.085 103 I CA 1.046 62.382 61.300 0.059 0.000 1.347 103 I CB -0.423 37.605 38.000 0.047 0.000 1.044 103 I HN 0.186 nan 8.210 nan 0.000 0.408 104 A N 0.736 123.589 122.820 0.054 0.000 1.908 104 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 104 A C 2.514 180.109 177.584 0.018 0.000 1.181 104 A CA 2.062 54.125 52.037 0.044 0.000 0.627 104 A CB -0.775 18.266 19.000 0.069 0.000 0.818 104 A HN 0.460 nan 8.150 nan 0.000 0.445 105 A N -0.639 122.181 122.820 -0.000 0.000 1.897 105 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 105 A C 2.099 179.663 177.584 -0.034 0.000 1.181 105 A CA 1.614 53.622 52.037 -0.049 0.000 0.620 105 A CB -0.358 18.574 19.000 -0.115 0.000 0.821 105 A HN 0.508 nan 8.150 nan 0.000 0.443 106 K N -0.189 120.206 120.400 -0.008 0.000 2.009 106 K HA -0.108 4.212 4.320 -0.001 0.000 0.210 106 K C 2.194 178.794 176.600 0.000 0.000 1.049 106 K CA 1.322 57.610 56.287 0.001 0.000 0.929 106 K CB -0.327 32.188 32.500 0.024 0.000 0.714 106 K HN 0.418 nan 8.250 nan 0.000 0.440 107 A N 0.771 123.595 122.820 0.007 0.000 2.070 107 A HA -0.045 4.275 4.320 -0.001 0.000 0.220 107 A C 2.029 179.614 177.584 0.001 0.000 1.159 107 A CA 1.657 53.698 52.037 0.006 0.000 0.656 107 A CB -0.374 18.633 19.000 0.012 0.000 0.800 107 A HN 0.351 nan 8.150 nan 0.000 0.453 108 A N -1.237 121.580 122.820 -0.005 0.000 2.275 108 A HA 0.334 4.653 4.320 -0.001 0.000 0.212 108 A C 0.728 178.301 177.584 -0.018 0.000 1.201 108 A CA 0.871 52.902 52.037 -0.009 0.000 0.843 108 A CB -0.284 18.709 19.000 -0.012 0.000 0.873 108 A HN 0.499 nan 8.150 nan 0.000 0.492 109 D N -1.081 119.307 120.400 -0.020 0.000 2.689 109 D HA -0.169 4.470 4.640 -0.001 0.000 0.237 109 D C -0.099 176.177 176.300 -0.040 0.000 1.148 109 D CA 0.992 54.977 54.000 -0.025 0.000 0.656 109 D CB -1.904 38.886 40.800 -0.018 0.000 1.050 109 D HN 0.929 nan 8.370 nan 0.000 0.426 110 C N -1.249 118.016 119.300 -0.058 0.000 3.332 110 C HA 0.886 5.346 4.460 -0.001 0.000 0.329 110 C C 0.640 175.549 174.990 -0.134 0.000 1.434 110 C CA -0.135 58.831 59.018 -0.087 0.000 1.314 110 C CB 1.293 28.984 27.740 -0.082 0.000 1.664 110 C HN 0.538 nan 8.230 nan 0.000 0.457 111 S N 0.719 116.309 115.700 -0.184 0.000 2.624 111 S HA 0.422 4.892 4.470 -0.001 0.000 0.263 111 S C 0.925 175.276 174.600 -0.415 0.000 1.287 111 S CA 0.064 58.085 58.200 -0.298 0.000 0.990 111 S CB 0.858 63.860 63.200 -0.331 0.000 0.950 111 S HN 1.183 nan 8.310 nan 0.000 0.561 112 V N 0.566 120.098 119.914 -0.638 0.000 2.255 112 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 112 V C 2.742 178.232 176.094 -1.006 0.000 1.051 112 V CA 2.146 63.919 62.300 -0.879 0.000 1.018 112 V CB -1.310 29.923 31.823 -0.982 0.000 0.641 112 V HN 1.097 nan 8.190 nan 0.000 0.445 113 C N -0.175 118.626 119.300 -0.831 0.000 2.413 113 C HA -0.190 4.269 4.460 -0.001 0.000 0.276 113 C C 2.668 177.558 174.990 -0.166 0.000 1.248 113 C CA 1.153 59.953 59.018 -0.364 0.000 1.742 113 C CB -1.141 26.466 27.740 -0.221 0.000 2.017 113 C HN 0.631 nan 8.230 nan 0.000 0.481 114 E N 0.319 120.394 120.200 -0.208 0.000 2.077 114 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 114 E C 2.008 178.568 176.600 -0.068 0.000 0.989 114 E CA 1.012 57.345 56.400 -0.112 0.000 0.800 114 E CB -0.331 29.297 29.700 -0.121 0.000 0.746 114 E HN 0.489 nan 8.360 nan 0.000 0.452 115 L N 0.295 121.431 121.223 -0.145 0.000 2.051 115 L HA -0.201 4.139 4.340 -0.001 0.000 0.214 115 L C 1.624 178.582 176.870 0.146 0.000 1.076 115 L CA 1.632 56.435 54.840 -0.061 0.000 0.758 115 L CB -0.355 41.601 42.059 -0.172 0.000 0.890 115 L HN 0.286 nan 8.230 nan 0.000 0.433 116 W N -0.500 120.809 121.300 0.016 0.000 3.047 116 W HA 0.387 5.047 4.660 -0.000 0.000 0.250 116 W C 1.725 178.261 176.519 0.028 0.000 1.314 116 W CA 0.694 58.065 57.345 0.043 0.000 1.540 116 W CB -0.729 28.775 29.460 0.073 0.000 1.127 116 W HN 0.429 nan 8.180 nan 0.000 0.679 117 G N -0.839 108.079 108.800 0.196 0.000 2.227 117 G HA2 0.195 4.154 3.960 -0.001 0.000 0.168 117 G HA3 0.195 4.154 3.960 -0.001 0.000 0.168 117 G C 0.537 175.451 174.900 0.024 0.000 1.006 117 G CA -0.285 44.871 45.100 0.094 0.000 0.684 117 G HN 0.784 nan 8.290 nan 0.000 0.489 118 G N -0.292 108.530 108.800 0.035 0.000 2.719 118 G HA2 0.358 4.317 3.960 -0.001 0.000 0.686 118 G HA3 0.358 4.317 3.960 -0.001 0.000 0.686 118 G C 0.002 174.880 174.900 -0.037 0.000 1.201 118 G CA 0.402 45.484 45.100 -0.029 0.000 0.768 118 G HN 1.627 nan 8.290 nan 0.000 0.629 119 R N 0.467 120.957 120.500 -0.017 0.000 2.679 119 R HA 0.508 4.847 4.340 -0.001 0.000 0.269 119 R C 0.361 176.633 176.300 -0.048 0.000 1.076 119 R CA -0.139 55.988 56.100 0.046 0.000 1.160 119 R CB 0.638 30.985 30.300 0.079 0.000 1.054 119 R HN 0.541 nan 8.270 nan 0.000 0.507 120 Y N -0.270 120.078 120.300 0.080 0.000 2.436 120 Y HA 0.105 4.655 4.550 -0.001 0.000 0.288 120 Y C 0.987 176.920 175.900 0.055 0.000 1.112 120 Y CA 0.793 58.929 58.100 0.060 0.000 1.220 120 Y CB 0.381 38.880 38.460 0.065 0.000 1.073 120 Y HN 0.597 nan 8.280 nan 0.000 0.552 121 R N 0.063 120.698 120.500 0.224 0.000 2.810 121 R HA 0.344 4.683 4.340 -0.001 0.000 0.266 121 R C -0.514 175.843 176.300 0.095 0.000 1.061 121 R CA -0.401 55.784 56.100 0.141 0.000 0.943 121 R CB 0.890 31.287 30.300 0.161 0.000 1.237 121 R HN 0.172 nan 8.270 nan 0.000 0.459 122 E N -0.375 119.842 120.200 0.029 0.000 2.676 122 E HA 0.244 4.594 4.350 -0.001 0.000 0.225 122 E C -0.714 175.832 176.600 -0.091 0.000 0.944 122 E CA -0.361 56.031 56.400 -0.013 0.000 1.156 122 E CB 1.018 30.685 29.700 -0.055 0.000 1.117 122 E HN 0.551 nan 8.360 nan 0.000 0.523 123 E N 1.479 121.627 120.200 -0.086 0.000 2.176 123 E HA 0.376 4.726 4.350 -0.001 0.000 0.267 123 E C -0.969 175.642 176.600 0.017 0.000 0.893 123 E CA -0.782 55.558 56.400 -0.100 0.000 0.761 123 E CB 1.767 31.384 29.700 -0.139 0.000 1.133 123 E HN 0.123 nan 8.360 nan 0.000 0.409 124 I N 5.154 125.752 120.570 0.046 0.000 2.406 124 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 124 I C -2.267 173.888 176.117 0.064 0.000 0.999 124 I CA -2.863 58.483 61.300 0.076 0.000 1.124 124 I CB 1.268 39.334 38.000 0.109 0.000 1.289 124 I HN 0.250 nan 8.210 nan 0.000 0.441 125 P HA 0.285 nan 4.420 nan 0.000 0.274 125 P C -0.712 176.664 177.300 0.126 0.000 1.231 125 P CA -0.063 63.089 63.100 0.087 0.000 0.790 125 P CB 1.559 33.321 31.700 0.103 0.000 0.951 126 V N 0.373 120.366 119.914 0.132 0.000 3.049 126 V HA 0.699 4.818 4.120 -0.001 0.000 0.309 126 V C -1.316 174.929 176.094 0.253 0.000 1.148 126 V CA -1.238 61.154 62.300 0.154 0.000 0.990 126 V CB 1.686 33.570 31.823 0.102 0.000 1.039 126 V HN 0.586 nan 8.190 nan 0.000 0.430 127 Y N 1.866 122.259 120.300 0.156 0.000 2.409 127 Y HA 0.943 5.492 4.550 -0.001 0.000 0.339 127 Y C 0.177 175.979 175.900 -0.163 0.000 1.033 127 Y CA -0.874 57.242 58.100 0.026 0.000 1.094 127 Y CB 1.526 39.965 38.460 -0.035 0.000 1.210 127 Y HN 1.065 nan 8.280 nan 0.000 0.456 128 A N 2.640 125.235 122.820 -0.375 0.000 2.404 128 A HA 0.445 4.764 4.320 -0.001 0.000 0.273 128 A C 0.009 177.289 177.584 -0.506 0.000 1.144 128 A CA -0.215 51.322 52.037 -0.833 0.000 0.806 128 A CB -0.043 18.094 19.000 -1.439 0.000 1.080 128 A HN 0.746 nan 8.150 nan 0.000 0.509 129 S N 2.334 117.691 115.700 -0.571 0.000 2.498 129 S HA 0.747 5.217 4.470 -0.001 0.000 0.317 129 S C -0.985 173.327 174.600 -0.481 0.000 1.090 129 S CA -0.445 57.594 58.200 -0.269 0.000 1.089 129 S CB -0.067 63.057 63.200 -0.127 0.000 0.997 129 S HN 0.426 nan 8.310 nan 0.000 0.470 130 F N 2.423 122.328 119.950 -0.074 0.000 2.522 130 F HA 0.470 4.996 4.527 -0.001 0.000 0.324 130 F C 0.529 176.263 175.800 -0.111 0.000 1.077 130 F CA -0.931 57.004 58.000 -0.108 0.000 0.944 130 F CB 1.559 40.504 39.000 -0.091 0.000 1.175 130 F HN 0.321 nan 8.300 nan 0.000 0.468 131 Q N 1.763 121.583 119.800 0.033 0.000 2.490 131 Q HA 0.189 4.528 4.340 -0.001 0.000 0.226 131 Q C 0.544 176.579 176.000 0.058 0.000 1.132 131 Q CA -0.072 55.747 55.803 0.027 0.000 0.928 131 Q CB 1.147 29.954 28.738 0.115 0.000 1.299 131 Q HN 0.748 nan 8.270 nan 0.000 0.528 132 S N 1.212 116.882 115.700 -0.050 0.000 2.447 132 S HA -0.061 4.409 4.470 -0.001 0.000 0.233 132 S C 0.322 174.915 174.600 -0.011 0.000 1.006 132 S CA 0.793 58.958 58.200 -0.058 0.000 0.957 132 S CB -0.089 63.033 63.200 -0.131 0.000 0.773 132 S HN 0.460 nan 8.310 nan 0.000 0.507 133 Y N 2.791 123.129 120.300 0.063 0.000 2.319 133 Y HA 0.469 5.018 4.550 -0.001 0.000 0.328 133 Y C 0.881 176.959 175.900 0.296 0.000 1.133 133 Y CA -1.353 56.732 58.100 -0.025 0.000 1.265 133 Y CB 0.559 38.818 38.460 -0.335 0.000 1.218 133 Y HN 0.058 nan 8.280 nan 0.000 0.508 134 S N -0.049 115.980 115.700 0.547 0.000 2.599 134 S HA 0.271 4.741 4.470 -0.001 0.000 0.287 134 S C -0.606 174.181 174.600 0.313 0.000 1.105 134 S CA -1.111 57.378 58.200 0.482 0.000 0.899 134 S CB 1.813 65.211 63.200 0.331 0.000 1.100 134 S HN 0.553 nan 8.310 nan 0.000 0.482 135 D N 1.480 121.768 120.400 -0.186 0.000 2.977 135 D HA 0.279 4.918 4.640 -0.001 0.000 0.241 135 D C -0.215 176.034 176.300 -0.086 0.000 1.206 135 D CA 0.391 54.136 54.000 -0.425 0.000 0.902 135 D CB -0.575 39.737 40.800 -0.814 0.000 1.131 135 D HN 0.568 nan 8.370 nan 0.000 0.447 136 S N -0.431 115.325 115.700 0.093 0.000 2.536 136 S HA 0.498 4.968 4.470 -0.001 0.000 0.271 136 S C -2.250 172.494 174.600 0.241 0.000 1.134 136 S CA -1.235 57.044 58.200 0.131 0.000 0.897 136 S CB 1.957 65.233 63.200 0.126 0.000 1.094 136 S HN -0.178 nan 8.310 nan 0.000 0.473 137 P HA -0.001 nan 4.420 nan 0.000 0.221 137 P C 0.588 178.001 177.300 0.189 0.000 1.145 137 P CA 0.887 64.112 63.100 0.208 0.000 0.795 137 P CB 0.157 31.926 31.700 0.116 0.000 0.775 138 Q N -1.174 118.709 119.800 0.138 0.000 2.225 138 Q HA 0.014 4.354 4.340 -0.001 0.000 0.222 138 Q C 1.360 177.384 176.000 0.040 0.000 0.887 138 Q CA -0.022 55.809 55.803 0.047 0.000 0.958 138 Q CB -0.653 28.104 28.738 0.031 0.000 1.058 138 Q HN 0.584 nan 8.270 nan 0.000 0.459 139 W N -0.248 121.082 121.300 0.050 0.000 2.338 139 W HA -0.178 4.481 4.660 -0.001 0.000 0.304 139 W C 1.091 177.621 176.519 0.018 0.000 1.212 139 W CA 0.582 57.961 57.345 0.057 0.000 1.264 139 W CB -1.000 28.525 29.460 0.108 0.000 1.142 139 W HN 0.064 nan 8.180 nan 0.000 0.512 140 I N 2.546 122.455 120.570 -1.101 0.000 2.208 140 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 140 I C 2.881 178.803 176.117 -0.325 0.000 1.097 140 I CA 2.512 63.244 61.300 -0.947 0.000 1.363 140 I CB -0.907 36.542 38.000 -0.918 0.000 1.051 140 I HN 0.081 nan 8.210 nan 0.000 0.413 141 S N 0.962 116.528 115.700 -0.223 0.000 2.414 141 S HA -0.049 4.421 4.470 -0.001 0.000 0.227 141 S C 2.015 176.582 174.600 -0.056 0.000 1.022 141 S CA 0.186 58.318 58.200 -0.114 0.000 0.958 141 S CB -0.344 62.803 63.200 -0.087 0.000 0.797 141 S HN 0.392 nan 8.310 nan 0.000 0.493 142 R N 1.095 121.586 120.500 -0.016 0.000 2.152 142 R HA 0.021 4.360 4.340 -0.001 0.000 0.232 142 R C 2.530 178.842 176.300 0.021 0.000 1.117 142 R CA 1.270 57.390 56.100 0.033 0.000 0.981 142 R CB -0.593 29.765 30.300 0.095 0.000 0.870 142 R HN 0.552 nan 8.270 nan 0.000 0.451 143 S N 0.374 116.075 115.700 0.001 0.000 2.356 143 S HA -0.042 4.428 4.470 -0.001 0.000 0.219 143 S C 2.098 176.634 174.600 -0.107 0.000 1.036 143 S CA 0.591 58.784 58.200 -0.012 0.000 0.965 143 S CB -0.051 63.221 63.200 0.120 0.000 0.864 143 S HN 0.064 nan 8.310 nan 0.000 0.471 144 V N 2.086 121.946 119.914 -0.091 0.000 2.278 144 V HA -0.198 3.922 4.120 -0.001 0.000 0.251 144 V C 2.806 178.837 176.094 -0.106 0.000 1.062 144 V CA 2.339 64.565 62.300 -0.123 0.000 1.038 144 V CB -1.303 30.457 31.823 -0.105 0.000 0.646 144 V HN 0.696 nan 8.190 nan 0.000 0.447 145 S N 0.745 116.405 115.700 -0.067 0.000 2.354 145 S HA -0.278 4.191 4.470 -0.001 0.000 0.219 145 S C 1.867 176.452 174.600 -0.025 0.000 1.035 145 S CA 2.268 60.447 58.200 -0.034 0.000 1.037 145 S CB -0.611 62.584 63.200 -0.008 0.000 0.956 145 S HN 0.651 nan 8.310 nan 0.000 0.428 146 N N 1.107 119.793 118.700 -0.023 0.000 2.094 146 N HA -0.079 4.661 4.740 -0.001 0.000 0.191 146 N C 1.723 177.229 175.510 -0.005 0.000 1.023 146 N CA 1.508 54.575 53.050 0.029 0.000 0.857 146 N CB -0.936 37.588 38.487 0.062 0.000 1.013 146 N HN 0.337 nan 8.380 nan 0.000 0.426 147 V N 0.944 120.679 119.914 -0.299 0.000 2.427 147 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 147 V C 2.053 178.108 176.094 -0.064 0.000 1.051 147 V CA 1.502 63.557 62.300 -0.407 0.000 1.048 147 V CB -0.476 30.977 31.823 -0.617 0.000 0.666 147 V HN 0.329 nan 8.190 nan 0.000 0.456 148 E N 0.185 120.353 120.200 -0.054 0.000 2.051 148 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 148 E C 2.363 178.994 176.600 0.052 0.000 0.991 148 E CA 1.321 57.719 56.400 -0.003 0.000 0.799 148 E CB -0.372 29.317 29.700 -0.018 0.000 0.748 148 E HN 0.585 nan 8.360 nan 0.000 0.449 149 A N 1.065 123.927 122.820 0.069 0.000 1.948 149 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 149 A C 2.065 179.737 177.584 0.148 0.000 1.177 149 A CA 1.494 53.588 52.037 0.096 0.000 0.636 149 A CB -0.366 18.694 19.000 0.100 0.000 0.815 149 A HN 0.164 nan 8.150 nan 0.000 0.449 150 Q N -0.647 119.286 119.800 0.221 0.000 2.245 150 Q HA 0.099 4.439 4.340 -0.001 0.000 0.201 150 Q C 2.055 178.269 176.000 0.357 0.000 0.955 150 Q CA 0.738 56.740 55.803 0.331 0.000 0.870 150 Q CB -0.302 28.647 28.738 0.351 0.000 0.945 150 Q HN 0.732 nan 8.270 nan 0.000 0.461 151 L N 0.690 122.047 121.223 0.225 0.000 2.291 151 L HA -0.113 4.226 4.340 -0.001 0.000 0.214 151 L C 2.008 178.939 176.870 0.102 0.000 1.120 151 L CA 0.722 55.662 54.840 0.166 0.000 0.799 151 L CB -0.188 41.927 42.059 0.092 0.000 0.925 151 L HN 0.039 nan 8.230 nan 0.000 0.446 152 K N 0.510 120.960 120.400 0.084 0.000 2.296 152 K HA -0.055 4.265 4.320 -0.001 0.000 0.200 152 K C 1.755 178.366 176.600 0.018 0.000 1.048 152 K CA 0.756 57.068 56.287 0.040 0.000 0.966 152 K CB -0.060 32.460 32.500 0.032 0.000 0.754 152 K HN 0.326 nan 8.250 nan 0.000 0.466 153 K N -0.018 120.405 120.400 0.040 0.000 2.442 153 K HA -0.038 4.282 4.320 -0.001 0.000 0.198 153 K C 0.859 177.355 176.600 -0.174 0.000 1.042 153 K CA 0.739 56.995 56.287 -0.051 0.000 0.958 153 K CB 0.055 32.549 32.500 -0.010 0.000 0.766 153 K HN 0.349 nan 8.250 nan 0.000 0.474 154 G N 0.991 109.740 108.800 -0.085 0.000 2.134 154 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.209 154 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.209 154 G C -0.142 174.680 174.900 -0.131 0.000 0.993 154 G CA -0.614 44.418 45.100 -0.113 0.000 0.669 154 G HN 0.122 nan 8.290 nan 0.000 0.519 155 F N 0.928 120.862 119.950 -0.026 0.000 2.471 155 F HA 0.437 4.964 4.527 -0.001 0.000 0.353 155 F C 1.565 177.366 175.800 0.002 0.000 1.113 155 F CA 0.413 58.405 58.000 -0.015 0.000 1.262 155 F CB 0.810 39.815 39.000 0.010 0.000 1.146 155 F HN 0.152 nan 8.300 nan 0.000 0.578 156 E N 0.969 121.294 120.200 0.208 0.000 2.526 156 E HA 0.119 4.468 4.350 -0.001 0.000 0.208 156 E C -0.591 176.058 176.600 0.082 0.000 0.997 156 E CA 0.083 56.548 56.400 0.109 0.000 0.961 156 E CB 0.479 30.217 29.700 0.063 0.000 1.030 156 E HN 0.626 nan 8.360 nan 0.000 0.483 157 Q N 1.077 120.947 119.800 0.118 0.000 2.284 157 Q HA 0.490 4.830 4.340 -0.001 0.000 0.269 157 Q C -0.860 175.168 176.000 0.047 0.000 1.026 157 Q CA -0.504 55.320 55.803 0.034 0.000 0.831 157 Q CB 2.710 31.477 28.738 0.048 0.000 1.322 157 Q HN 0.115 nan 8.270 nan 0.000 0.419 158 I N -2.013 118.533 120.570 -0.041 0.000 2.934 158 I HA 0.734 4.903 4.170 -0.001 0.000 0.306 158 I C -1.358 174.701 176.117 -0.095 0.000 1.110 158 I CA -1.084 60.235 61.300 0.031 0.000 1.019 158 I CB 2.519 40.615 38.000 0.160 0.000 1.227 158 I HN 0.412 nan 8.210 nan 0.000 0.434 159 K N 3.761 124.186 120.400 0.042 0.000 2.324 159 K HA 0.779 5.098 4.320 -0.001 0.000 0.253 159 K C -1.253 175.416 176.600 0.115 0.000 0.932 159 K CA -0.670 55.584 56.287 -0.055 0.000 0.799 159 K CB 2.263 34.734 32.500 -0.047 0.000 1.154 159 K HN 0.726 nan 8.250 nan 0.000 0.425 160 V N -0.176 119.733 119.914 -0.008 0.000 3.130 160 V HA 0.641 4.760 4.120 -0.001 0.000 0.310 160 V C -1.566 174.502 176.094 -0.042 0.000 1.158 160 V CA -1.163 61.149 62.300 0.020 0.000 1.029 160 V CB 1.928 33.731 31.823 -0.033 0.000 1.057 160 V HN 0.573 nan 8.190 nan 0.000 0.436 161 K N 3.436 123.786 120.400 -0.083 0.000 2.183 161 K HA 0.686 5.006 4.320 -0.001 0.000 0.274 161 K C -0.296 176.222 176.600 -0.136 0.000 1.009 161 K CA -0.179 55.998 56.287 -0.183 0.000 0.888 161 K CB 1.558 33.833 32.500 -0.375 0.000 1.078 161 K HN 0.979 nan 8.250 nan 0.000 0.459 162 I N -3.403 117.173 120.570 0.010 0.000 3.170 162 I HA 0.742 4.912 4.170 -0.001 0.000 0.312 162 I C 0.658 176.886 176.117 0.184 0.000 1.085 162 I CA -0.611 60.816 61.300 0.212 0.000 0.999 162 I CB 2.170 40.288 38.000 0.195 0.000 1.233 162 I HN 0.642 nan 8.210 nan 0.000 0.467 163 G N 1.425 110.385 108.800 0.266 0.000 2.176 163 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.232 163 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.232 163 G C 0.822 175.730 174.900 0.013 0.000 0.986 163 G CA 0.246 45.337 45.100 -0.014 0.000 0.643 163 G HN 1.319 nan 8.290 nan 0.000 0.522 164 G N -1.164 107.661 108.800 0.041 0.000 2.744 164 G HA2 0.450 4.409 3.960 -0.001 0.000 0.211 164 G HA3 0.450 4.409 3.960 -0.001 0.000 0.211 164 G C 0.519 175.206 174.900 -0.355 0.000 1.146 164 G CA 1.862 46.775 45.100 -0.312 0.000 0.787 164 G HN 1.132 nan 8.290 nan 0.000 0.534 165 T N -0.537 113.929 114.554 -0.147 0.000 2.816 165 T HA 0.459 4.808 4.350 -0.001 0.000 0.299 165 T C 0.175 174.943 174.700 0.114 0.000 1.230 165 T CA 0.250 62.305 62.100 -0.075 0.000 1.007 165 T CB 1.112 69.894 68.868 -0.142 0.000 1.289 165 T HN 0.430 nan 8.240 nan 0.000 0.508 166 S N 1.497 117.266 115.700 0.115 0.000 2.558 166 S HA -0.037 4.433 4.470 -0.001 0.000 0.297 166 S C 1.144 175.881 174.600 0.229 0.000 1.283 166 S CA 0.001 58.300 58.200 0.164 0.000 1.044 166 S CB -0.273 62.998 63.200 0.118 0.000 0.789 166 S HN 0.681 nan 8.310 nan 0.000 0.500 167 F N 2.303 122.284 119.950 0.052 0.000 2.154 167 F HA -0.132 4.395 4.527 -0.001 0.000 0.301 167 F C 2.275 177.999 175.800 -0.126 0.000 1.087 167 F CA 2.221 60.172 58.000 -0.080 0.000 1.274 167 F CB -0.413 38.455 39.000 -0.220 0.000 1.009 167 F HN 0.796 nan 8.300 nan 0.000 0.485 168 K N 0.003 120.339 120.400 -0.106 0.000 2.062 168 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 168 K C 2.252 178.768 176.600 -0.139 0.000 1.051 168 K CA 1.441 57.604 56.287 -0.206 0.000 0.941 168 K CB -0.276 32.214 32.500 -0.017 0.000 0.719 168 K HN 0.421 nan 8.250 nan 0.000 0.440 169 E N 0.362 120.576 120.200 0.023 0.000 2.072 169 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 169 E C 1.288 178.047 176.600 0.264 0.000 0.982 169 E CA 1.272 57.765 56.400 0.156 0.000 0.803 169 E CB 0.146 29.997 29.700 0.252 0.000 0.755 169 E HN 0.264 nan 8.360 nan 0.000 0.453 170 D N 0.094 120.655 120.400 0.269 0.000 2.097 170 D HA -0.149 4.491 4.640 -0.001 0.000 0.195 170 D C 2.082 178.547 176.300 0.276 0.000 0.989 170 D CA 1.051 55.319 54.000 0.448 0.000 0.827 170 D CB -0.224 40.942 40.800 0.610 0.000 0.966 170 D HN 0.096 nan 8.370 nan 0.000 0.456 171 V N 1.339 121.121 119.914 -0.221 0.000 2.324 171 V HA -0.279 3.840 4.120 -0.001 0.000 0.250 171 V C 2.498 178.499 176.094 -0.154 0.000 1.060 171 V CA 1.671 63.706 62.300 -0.441 0.000 1.042 171 V CB -0.421 30.700 31.823 -1.170 0.000 0.650 171 V HN 0.173 nan 8.190 nan 0.000 0.450 172 R N -1.130 119.322 120.500 -0.080 0.000 2.096 172 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 172 R C 2.372 178.677 176.300 0.008 0.000 1.127 172 R CA 1.565 57.650 56.100 -0.026 0.000 0.968 172 R CB -0.578 29.710 30.300 -0.020 0.000 0.861 172 R HN 0.702 nan 8.270 nan 0.000 0.440 173 H N 0.341 119.391 119.070 -0.035 0.000 2.353 173 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 173 H C 1.675 176.970 175.328 -0.055 0.000 1.090 173 H CA 1.261 57.259 56.048 -0.084 0.000 1.327 173 H CB 0.375 30.197 29.762 0.099 0.000 1.383 173 H HN 0.051 nan 8.280 nan 0.000 0.508 174 I N 1.237 121.730 120.570 -0.128 0.000 2.480 174 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 174 I C 1.965 177.940 176.117 -0.237 0.000 1.124 174 I CA 0.481 61.625 61.300 -0.260 0.000 1.444 174 I CB -1.103 36.883 38.000 -0.023 0.000 1.098 174 I HN 0.282 nan 8.210 nan 0.000 0.428 175 N N 1.790 120.465 118.700 -0.042 0.000 2.069 175 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 175 N C 1.954 177.450 175.510 -0.024 0.000 1.031 175 N CA 1.787 54.852 53.050 0.025 0.000 0.852 175 N CB -0.265 38.281 38.487 0.098 0.000 1.018 175 N HN 0.339 nan 8.380 nan 0.000 0.423 176 A N 1.152 123.931 122.820 -0.068 0.000 1.902 176 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 176 A C 2.400 179.907 177.584 -0.129 0.000 1.181 176 A CA 0.971 52.962 52.037 -0.077 0.000 0.623 176 A CB -0.699 18.238 19.000 -0.104 0.000 0.818 176 A HN 0.232 nan 8.150 nan 0.000 0.443 177 L N -0.957 120.117 121.223 -0.248 0.000 2.093 177 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 177 L C 2.619 179.351 176.870 -0.230 0.000 1.085 177 L CA 0.942 55.612 54.840 -0.284 0.000 0.755 177 L CB -0.449 41.349 42.059 -0.434 0.000 0.904 177 L HN 0.408 nan 8.230 nan 0.000 0.435 178 Q N -1.125 118.525 119.800 -0.249 0.000 2.435 178 Q HA -0.112 4.228 4.340 -0.001 0.000 0.207 178 Q C 0.933 176.874 176.000 -0.098 0.000 0.956 178 Q CA 0.827 56.478 55.803 -0.254 0.000 0.917 178 Q CB 0.119 28.611 28.738 -0.410 0.000 0.997 178 Q HN 0.460 nan 8.270 nan 0.000 0.497 179 H N -0.102 118.903 119.070 -0.107 0.000 2.486 179 H HA 0.242 4.798 4.556 -0.001 0.000 0.284 179 H C 0.391 175.681 175.328 -0.064 0.000 1.103 179 H CA 0.168 56.181 56.048 -0.057 0.000 1.089 179 H CB 0.448 30.191 29.762 -0.031 0.000 1.603 179 H HN 0.049 nan 8.280 nan 0.000 0.557 180 T N -1.866 112.712 114.554 0.039 0.000 3.257 180 T HA 0.243 4.593 4.350 -0.001 0.000 0.176 180 T C 2.162 176.853 174.700 -0.015 0.000 0.892 180 T CA 0.779 62.876 62.100 -0.006 0.000 1.147 180 T CB -0.718 68.120 68.868 -0.050 0.000 1.840 180 T HN 0.122 nan 8.240 nan 0.000 0.375 181 A N 1.346 124.134 122.820 -0.053 0.000 1.941 181 A HA 0.092 4.412 4.320 -0.001 0.000 0.233 181 A C 1.689 179.246 177.584 -0.045 0.000 1.649 181 A CA 2.809 54.811 52.037 -0.059 0.000 0.726 181 A CB -1.813 17.125 19.000 -0.104 0.000 0.843 181 A HN 1.913 nan 8.150 nan 0.000 0.511 182 G N -3.266 105.502 108.800 -0.054 0.000 2.828 182 G HA2 0.029 3.988 3.960 -0.001 0.000 0.463 182 G HA3 0.029 3.988 3.960 -0.001 0.000 0.463 182 G C 0.686 175.552 174.900 -0.057 0.000 1.394 182 G CA 0.826 45.902 45.100 -0.040 0.000 0.862 182 G HN 1.882 nan 8.290 nan 0.000 0.540 183 S N -1.110 114.571 115.700 -0.032 0.000 2.603 183 S HA 0.111 4.580 4.470 -0.001 0.000 0.229 183 S C 2.326 176.916 174.600 -0.017 0.000 0.972 183 S CA 1.654 59.839 58.200 -0.024 0.000 0.935 183 S CB -0.095 63.111 63.200 0.009 0.000 0.769 183 S HN 2.222 nan 8.310 nan 0.000 0.536 184 S N 1.037 116.729 115.700 -0.014 0.000 2.496 184 S HA 0.241 4.710 4.470 -0.001 0.000 0.224 184 S C 0.649 175.242 174.600 -0.010 0.000 0.996 184 S CA -0.367 57.830 58.200 -0.005 0.000 0.927 184 S CB -0.482 62.719 63.200 0.002 0.000 0.774 184 S HN 0.434 nan 8.310 nan 0.000 0.524 185 I N 3.359 123.913 120.570 -0.028 0.000 2.325 185 I HA 0.272 4.442 4.170 -0.001 0.000 0.291 185 I C -0.006 176.065 176.117 -0.076 0.000 1.019 185 I CA -0.137 61.141 61.300 -0.037 0.000 1.302 185 I CB 0.472 38.445 38.000 -0.045 0.000 1.401 185 I HN 0.063 nan 8.210 nan 0.000 0.485 186 T N 7.847 122.356 114.554 -0.075 0.000 2.814 186 T HA 0.298 4.648 4.350 -0.001 0.000 0.297 186 T C 0.164 174.739 174.700 -0.208 0.000 0.956 186 T CA -0.134 61.887 62.100 -0.132 0.000 1.123 186 T CB 0.520 69.313 68.868 -0.125 0.000 0.902 186 T HN 0.452 nan 8.240 nan 0.000 0.528 187 M N 4.498 123.942 119.600 -0.261 0.000 2.227 187 M HA 0.533 5.012 4.480 -0.001 0.000 0.335 187 M C -1.264 174.784 176.300 -0.420 0.000 1.053 187 M CA -0.648 54.460 55.300 -0.319 0.000 0.973 187 M CB 0.719 33.119 32.600 -0.332 0.000 1.623 187 M HN 0.528 nan 8.290 nan 0.000 0.434 188 I N 5.496 125.762 120.570 -0.507 0.000 2.377 188 I HA 0.387 4.556 4.170 -0.001 0.000 0.293 188 I C -0.991 174.877 176.117 -0.415 0.000 0.987 188 I CA -0.643 60.249 61.300 -0.681 0.000 1.185 188 I CB 1.557 38.879 38.000 -1.130 0.000 1.341 188 I HN 0.576 nan 8.210 nan 0.000 0.455 189 L N 5.221 126.248 121.223 -0.328 0.000 2.305 189 L HA 0.439 4.778 4.340 -0.001 0.000 0.284 189 L C -0.916 175.886 176.870 -0.114 0.000 1.013 189 L CA -0.513 54.198 54.840 -0.215 0.000 0.819 189 L CB 1.568 43.484 42.059 -0.237 0.000 1.227 189 L HN 0.522 nan 8.230 nan 0.000 0.417 190 D N 2.344 122.703 120.400 -0.069 0.000 2.381 190 D HA 0.443 5.082 4.640 -0.001 0.000 0.235 190 D C 0.357 176.650 176.300 -0.011 0.000 1.068 190 D CA -0.314 53.695 54.000 0.015 0.000 0.832 190 D CB 2.249 43.078 40.800 0.048 0.000 1.101 190 D HN 0.578 nan 8.370 nan 0.000 0.515 191 A N 3.691 126.507 122.820 -0.007 0.000 2.267 191 A HA 0.111 4.431 4.320 -0.001 0.000 0.213 191 A C 0.807 178.325 177.584 -0.110 0.000 1.192 191 A CA -0.051 51.917 52.037 -0.115 0.000 0.851 191 A CB -0.634 18.252 19.000 -0.190 0.000 0.881 191 A HN 0.787 nan 8.150 nan 0.000 0.494 192 N N 0.324 119.019 118.700 -0.008 0.000 2.707 192 N HA -0.250 4.490 4.740 -0.001 0.000 0.253 192 N C -0.225 175.276 175.510 -0.015 0.000 0.998 192 N CA 0.859 53.913 53.050 0.007 0.000 0.751 192 N CB -1.402 37.075 38.487 -0.015 0.000 0.920 192 N HN 0.671 nan 8.380 nan 0.000 0.539 193 Q N -2.914 116.889 119.800 0.005 0.000 2.494 193 Q HA -0.308 4.032 4.340 -0.001 0.000 0.272 193 Q C 0.972 176.942 176.000 -0.051 0.000 1.145 193 Q CA 0.853 56.666 55.803 0.016 0.000 0.943 193 Q CB -1.710 27.073 28.738 0.075 0.000 1.338 193 Q HN 0.587 nan 8.270 nan 0.000 0.492 194 S N -1.054 114.536 115.700 -0.185 0.000 2.406 194 S HA -0.038 4.431 4.470 -0.001 0.000 0.228 194 S C 0.368 174.931 174.600 -0.062 0.000 1.020 194 S CA 0.728 58.792 58.200 -0.226 0.000 0.965 194 S CB 0.206 63.129 63.200 -0.462 0.000 0.798 194 S HN 0.403 nan 8.310 nan 0.000 0.488 195 Y N 2.109 122.443 120.300 0.056 0.000 2.488 195 Y HA 0.475 5.025 4.550 -0.001 0.000 0.325 195 Y C 0.321 176.222 175.900 0.002 0.000 1.204 195 Y CA -2.489 55.641 58.100 0.050 0.000 1.229 195 Y CB 0.494 39.004 38.460 0.083 0.000 1.274 195 Y HN 0.274 nan 8.280 nan 0.000 0.493 196 D N -0.529 119.985 120.400 0.189 0.000 2.478 196 D HA 0.444 5.083 4.640 -0.001 0.000 0.263 196 D C 0.849 177.169 176.300 0.032 0.000 1.153 196 D CA -0.387 53.650 54.000 0.062 0.000 1.038 196 D CB 0.552 41.368 40.800 0.027 0.000 1.120 196 D HN 0.510 nan 8.370 nan 0.000 0.564 197 A N -0.048 122.758 122.820 -0.023 0.000 1.940 197 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 197 A C 2.124 179.711 177.584 0.005 0.000 1.176 197 A CA 2.592 54.613 52.037 -0.026 0.000 0.631 197 A CB -1.315 17.646 19.000 -0.065 0.000 0.814 197 A HN 0.682 nan 8.150 nan 0.000 0.446 198 A N -0.109 122.696 122.820 -0.025 0.000 1.858 198 A HA 0.160 4.480 4.320 -0.001 0.000 0.216 198 A C 2.541 180.080 177.584 -0.074 0.000 1.190 198 A CA 2.164 54.183 52.037 -0.031 0.000 0.617 198 A CB -1.131 17.835 19.000 -0.056 0.000 0.827 198 A HN 1.105 nan 8.150 nan 0.000 0.443 199 A N -0.243 122.498 122.820 -0.132 0.000 1.933 199 A HA 0.145 4.465 4.320 -0.001 0.000 0.218 199 A C 2.478 179.749 177.584 -0.522 0.000 1.175 199 A CA 2.156 53.995 52.037 -0.330 0.000 0.628 199 A CB -0.953 17.900 19.000 -0.244 0.000 0.814 199 A HN 1.066 nan 8.150 nan 0.000 0.444 200 A N -1.484 121.177 122.820 -0.265 0.000 1.930 200 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 200 A C 1.987 179.639 177.584 0.112 0.000 1.175 200 A CA 1.452 53.475 52.037 -0.025 0.000 0.627 200 A CB -0.668 18.442 19.000 0.183 0.000 0.815 200 A HN 0.638 nan 8.150 nan 0.000 0.443 201 F N 0.816 120.723 119.950 -0.072 0.000 2.365 201 F HA -0.058 4.469 4.527 -0.001 0.000 0.300 201 F C 1.917 177.623 175.800 -0.156 0.000 1.090 201 F CA 1.431 59.397 58.000 -0.058 0.000 1.408 201 F CB -0.107 38.850 39.000 -0.071 0.000 1.060 201 F HN 0.135 nan 8.300 nan 0.000 0.534 202 K N -1.053 119.144 120.400 -0.338 0.000 2.281 202 K HA -0.228 4.091 4.320 -0.001 0.000 0.203 202 K C 1.530 177.772 176.600 -0.597 0.000 1.046 202 K CA 1.700 57.590 56.287 -0.662 0.000 0.938 202 K CB -0.456 31.315 32.500 -1.215 0.000 0.737 202 K HN 0.400 nan 8.250 nan 0.000 0.458 203 W N 1.008 122.011 121.300 -0.495 0.000 2.800 203 W HA -0.051 4.609 4.660 -0.001 0.000 0.249 203 W C 2.045 177.928 176.519 -1.059 0.000 1.294 203 W CA 0.288 57.300 57.345 -0.556 0.000 1.402 203 W CB 0.132 29.149 29.460 -0.738 0.000 1.126 203 W HN 0.119 nan 8.180 nan 0.000 0.652 204 E N 1.617 121.392 120.200 -0.707 0.000 2.110 204 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 204 E C 2.192 178.536 176.600 -0.426 0.000 0.988 204 E CA 1.870 57.928 56.400 -0.571 0.000 0.804 204 E CB -0.256 28.890 29.700 -0.924 0.000 0.745 204 E HN 0.380 nan 8.360 nan 0.000 0.458 205 R N -0.871 119.346 120.500 -0.472 0.000 2.127 205 R HA -0.183 4.157 4.340 -0.001 0.000 0.238 205 R C 1.803 177.759 176.300 -0.572 0.000 1.134 205 R CA 1.731 57.563 56.100 -0.447 0.000 0.975 205 R CB -0.855 29.176 30.300 -0.449 0.000 0.865 205 R HN 0.285 nan 8.270 nan 0.000 0.447 206 Y N -0.071 119.924 120.300 -0.509 0.000 2.314 206 Y HA 0.033 4.583 4.550 -0.001 0.000 0.294 206 Y C 1.977 177.474 175.900 -0.672 0.000 1.119 206 Y CA 0.408 58.022 58.100 -0.811 0.000 1.179 206 Y CB -0.185 37.580 38.460 -1.159 0.000 1.025 206 Y HN -0.121 nan 8.280 nan 0.000 0.541 207 F N 0.135 120.015 119.950 -0.117 0.000 2.154 207 F HA -0.264 4.262 4.527 -0.001 0.000 0.301 207 F C 2.438 178.226 175.800 -0.021 0.000 1.087 207 F CA 1.193 59.221 58.000 0.046 0.000 1.274 207 F CB -1.489 37.577 39.000 0.109 0.000 1.009 207 F HN -0.072 nan 8.300 nan 0.000 0.485 208 S N -0.576 115.166 115.700 0.071 0.000 2.419 208 S HA -0.176 4.293 4.470 -0.001 0.000 0.233 208 S C 1.825 176.405 174.600 -0.034 0.000 1.016 208 S CA 1.289 59.491 58.200 0.004 0.000 0.974 208 S CB -0.305 62.855 63.200 -0.066 0.000 0.786 208 S HN 0.519 nan 8.310 nan 0.000 0.492 209 E N -0.643 119.471 120.200 -0.143 0.000 2.140 209 E HA -0.004 4.346 4.350 -0.001 0.000 0.191 209 E C -0.073 176.569 176.600 0.070 0.000 0.973 209 E CA 0.180 56.501 56.400 -0.131 0.000 0.829 209 E CB 0.135 29.649 29.700 -0.310 0.000 0.781 209 E HN 0.415 nan 8.360 nan 0.000 0.466 210 W N 1.289 122.666 121.300 0.128 0.000 2.237 210 W HA 0.114 4.774 4.660 -0.001 0.000 0.335 210 W C 1.161 177.724 176.519 0.073 0.000 1.230 210 W CA -0.156 57.252 57.345 0.104 0.000 1.253 210 W CB 0.520 30.073 29.460 0.154 0.000 1.129 210 W HN -0.024 nan 8.180 nan 0.000 0.590 211 T N -2.652 112.061 114.554 0.266 0.000 3.004 211 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 211 T C 0.695 175.451 174.700 0.093 0.000 0.986 211 T CA -0.045 62.143 62.100 0.146 0.000 0.902 211 T CB -0.043 68.886 68.868 0.102 0.000 1.118 211 T HN 0.396 nan 8.240 nan 0.000 0.522 212 N N 1.610 120.356 118.700 0.077 0.000 2.238 212 N HA 0.094 4.834 4.740 -0.001 0.000 0.222 212 N C -0.127 175.340 175.510 -0.071 0.000 1.133 212 N CA -0.414 52.629 53.050 -0.012 0.000 0.854 212 N CB -0.074 38.381 38.487 -0.053 0.000 1.041 212 N HN 0.276 nan 8.380 nan 0.000 0.510 213 I N 1.498 122.050 120.570 -0.030 0.000 2.452 213 I HA 0.168 4.338 4.170 -0.001 0.000 0.287 213 I C 1.780 177.795 176.117 -0.171 0.000 1.079 213 I CA -0.173 61.047 61.300 -0.133 0.000 1.387 213 I CB 0.384 38.303 38.000 -0.135 0.000 1.404 213 I HN 0.114 nan 8.210 nan 0.000 0.522 214 G N 6.836 115.466 108.800 -0.283 0.000 2.404 214 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.215 214 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.215 214 G C 0.028 174.885 174.900 -0.072 0.000 1.174 214 G CA 0.487 45.423 45.100 -0.273 0.000 0.780 214 G HN 0.755 nan 8.290 nan 0.000 0.537 215 W N -2.746 118.439 121.300 -0.193 0.000 2.989 215 W HA 0.644 5.304 4.660 -0.000 0.000 0.344 215 W C -1.974 174.429 176.519 -0.193 0.000 1.233 215 W CA -1.665 55.569 57.345 -0.185 0.000 1.187 215 W CB 0.527 29.908 29.460 -0.132 0.000 1.443 215 W HN 0.091 nan 8.180 nan 0.000 0.573 216 L N 2.518 123.834 121.223 0.154 0.000 2.272 216 L HA 0.515 4.855 4.340 -0.001 0.000 0.289 216 L C -0.187 176.878 176.870 0.326 0.000 1.032 216 L CA -0.477 54.443 54.840 0.134 0.000 0.810 216 L CB 1.156 43.275 42.059 0.101 0.000 1.205 216 L HN 0.575 nan 8.230 nan 0.000 0.422 217 E N 4.356 124.747 120.200 0.319 0.000 2.174 217 E HA 0.196 4.546 4.350 -0.001 0.000 0.282 217 E C -0.597 176.163 176.600 0.267 0.000 0.992 217 E CA -0.324 56.302 56.400 0.376 0.000 0.803 217 E CB 0.558 30.526 29.700 0.446 0.000 1.090 217 E HN 0.685 nan 8.360 nan 0.000 0.396 218 E N 3.718 124.106 120.200 0.314 0.000 2.160 218 E HA -0.185 4.164 4.350 -0.001 0.000 0.180 218 E C -1.792 174.936 176.600 0.214 0.000 1.452 218 E CA 0.050 56.656 56.400 0.343 0.000 0.683 218 E CB -0.459 29.450 29.700 0.349 0.000 1.072 218 E HN 0.580 nan 8.360 nan 0.000 0.332 219 P HA -0.145 nan 4.420 nan 0.000 0.218 219 P C 0.583 177.909 177.300 0.044 0.000 1.148 219 P CA 1.438 64.612 63.100 0.124 0.000 0.822 219 P CB 0.241 32.027 31.700 0.143 0.000 0.784 220 L N -2.225 118.954 121.223 -0.073 0.000 2.350 220 L HA 0.566 4.905 4.340 -0.001 0.000 0.260 220 L C -2.787 174.074 176.870 -0.014 0.000 1.015 220 L CA -3.199 51.564 54.840 -0.128 0.000 0.821 220 L CB 1.473 43.291 42.059 -0.401 0.000 1.370 220 L HN -0.415 nan 8.230 nan 0.000 0.416 221 P HA 0.111 nan 4.420 nan 0.000 0.270 221 P C -0.354 176.996 177.300 0.083 0.000 1.223 221 P CA 0.055 63.213 63.100 0.097 0.000 0.785 221 P CB 0.364 32.105 31.700 0.068 0.000 0.923 222 F N -0.316 119.704 119.950 0.117 0.000 2.660 222 F HA 0.065 4.591 4.527 -0.001 0.000 0.302 222 F C 1.572 177.396 175.800 0.040 0.000 1.103 222 F CA 0.510 58.558 58.000 0.080 0.000 1.340 222 F CB -0.151 38.816 39.000 -0.054 0.000 1.048 222 F HN 0.246 nan 8.300 nan 0.000 0.551 223 D N -0.247 120.246 120.400 0.155 0.000 2.178 223 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 223 D C 0.780 177.125 176.300 0.074 0.000 0.974 223 D CA 1.065 55.119 54.000 0.091 0.000 0.841 223 D CB 0.093 40.926 40.800 0.056 0.000 0.953 223 D HN 0.266 nan 8.370 nan 0.000 0.478 224 Q N 0.728 120.572 119.800 0.073 0.000 2.626 224 Q HA 0.164 4.503 4.340 -0.001 0.000 0.239 224 Q C -1.771 174.283 176.000 0.090 0.000 1.101 224 Q CA -1.627 54.211 55.803 0.058 0.000 0.918 224 Q CB 1.596 30.352 28.738 0.029 0.000 1.151 224 Q HN 0.109 nan 8.270 nan 0.000 0.531 225 P HA -0.228 nan 4.420 nan 0.000 0.217 225 P C 1.136 178.499 177.300 0.106 0.000 1.151 225 P CA 1.292 64.461 63.100 0.116 0.000 0.849 225 P CB 0.502 32.247 31.700 0.076 0.000 0.787 226 Q N -0.249 119.590 119.800 0.065 0.000 2.181 226 Q HA -0.162 4.178 4.340 -0.001 0.000 0.205 226 Q C 1.762 177.783 176.000 0.034 0.000 0.980 226 Q CA 1.351 57.181 55.803 0.045 0.000 0.862 226 Q CB -0.925 27.828 28.738 0.026 0.000 0.905 226 Q HN 0.358 nan 8.270 nan 0.000 0.429 227 D N -0.558 119.855 120.400 0.021 0.000 2.117 227 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 227 D C 1.815 178.075 176.300 -0.067 0.000 0.987 227 D CA 0.937 54.916 54.000 -0.036 0.000 0.829 227 D CB -0.363 40.399 40.800 -0.064 0.000 0.961 227 D HN 0.301 nan 8.370 nan 0.000 0.460 228 Y N 1.163 121.420 120.300 -0.072 0.000 2.165 228 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 228 Y C 2.472 178.358 175.900 -0.022 0.000 1.155 228 Y CA 1.521 59.578 58.100 -0.072 0.000 1.164 228 Y CB -0.314 38.075 38.460 -0.119 0.000 0.978 228 Y HN -0.054 nan 8.280 nan 0.000 0.513 229 A N -0.318 122.584 122.820 0.137 0.000 1.898 229 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 229 A C 2.307 179.922 177.584 0.052 0.000 1.181 229 A CA 1.614 53.705 52.037 0.089 0.000 0.620 229 A CB -0.830 18.210 19.000 0.067 0.000 0.819 229 A HN 0.557 nan 8.150 nan 0.000 0.442 230 M N -0.841 118.774 119.600 0.024 0.000 2.073 230 M HA -0.195 4.285 4.480 -0.001 0.000 0.258 230 M C 2.091 178.389 176.300 -0.004 0.000 1.070 230 M CA 2.401 57.698 55.300 -0.005 0.000 1.103 230 M CB -0.248 32.333 32.600 -0.031 0.000 1.321 230 M HN 0.392 nan 8.290 nan 0.000 0.405 231 L N 0.469 121.684 121.223 -0.013 0.000 2.046 231 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 231 L C 2.541 179.460 176.870 0.082 0.000 1.077 231 L CA 1.902 56.751 54.840 0.014 0.000 0.747 231 L CB -0.867 41.161 42.059 -0.052 0.000 0.896 231 L HN 0.351 nan 8.230 nan 0.000 0.432 232 R N -0.471 120.078 120.500 0.083 0.000 2.117 232 R HA -0.182 4.158 4.340 -0.001 0.000 0.243 232 R C 2.192 178.552 176.300 0.100 0.000 1.143 232 R CA 1.726 57.889 56.100 0.107 0.000 0.968 232 R CB -0.364 30.001 30.300 0.108 0.000 0.863 232 R HN 0.688 nan 8.270 nan 0.000 0.444 233 S N -0.532 115.215 115.700 0.079 0.000 2.607 233 S HA 0.025 4.495 4.470 -0.001 0.000 0.224 233 S C 1.469 176.121 174.600 0.088 0.000 0.969 233 S CA 0.189 58.431 58.200 0.070 0.000 0.927 233 S CB 0.072 63.298 63.200 0.044 0.000 0.772 233 S HN 0.362 nan 8.310 nan 0.000 0.533 234 R N -0.151 120.425 120.500 0.126 0.000 2.307 234 R HA 0.413 4.753 4.340 -0.001 0.000 0.200 234 R C -0.092 176.426 176.300 0.363 0.000 0.893 234 R CA 0.010 56.230 56.100 0.201 0.000 1.042 234 R CB 0.132 30.488 30.300 0.092 0.000 1.059 234 R HN 0.384 nan 8.270 nan 0.000 0.530 235 L N 0.561 121.958 121.223 0.290 0.000 2.343 235 L HA 0.236 4.575 4.340 -0.001 0.000 0.275 235 L C 0.995 177.989 176.870 0.205 0.000 1.056 235 L CA -0.230 54.791 54.840 0.301 0.000 0.804 235 L CB 1.923 44.162 42.059 0.300 0.000 1.203 235 L HN -0.070 nan 8.230 nan 0.000 0.440 236 S N 0.767 116.594 115.700 0.211 0.000 2.603 236 S HA 0.055 4.524 4.470 -0.001 0.000 0.220 236 S C 0.211 174.844 174.600 0.054 0.000 0.967 236 S CA -0.139 58.142 58.200 0.136 0.000 0.920 236 S CB -0.181 63.114 63.200 0.158 0.000 0.773 236 S HN 0.483 nan 8.310 nan 0.000 0.529 237 V N -1.336 118.562 119.914 -0.027 0.000 2.960 237 V HA 0.695 4.815 4.120 -0.001 0.000 0.315 237 V C -3.165 172.908 176.094 -0.035 0.000 1.087 237 V CA -2.987 59.236 62.300 -0.128 0.000 0.982 237 V CB 1.147 32.687 31.823 -0.472 0.000 1.039 237 V HN -0.194 nan 8.190 nan 0.000 0.437 238 P HA 0.367 nan 4.420 nan 0.000 0.270 238 P C -0.915 176.436 177.300 0.085 0.000 1.223 238 P CA -0.143 62.983 63.100 0.044 0.000 0.785 238 P CB 0.681 32.414 31.700 0.055 0.000 0.923 239 V N 0.948 120.906 119.914 0.073 0.000 2.448 239 V HA 0.690 4.809 4.120 -0.001 0.000 0.295 239 V C 0.168 176.272 176.094 0.016 0.000 1.025 239 V CA -0.589 61.784 62.300 0.122 0.000 0.859 239 V CB 1.156 33.093 31.823 0.190 0.000 0.988 239 V HN 0.720 nan 8.190 nan 0.000 0.431 240 A N 3.237 126.052 122.820 -0.008 0.000 2.354 240 A HA 1.083 5.402 4.320 -0.001 0.000 0.321 240 A C 0.165 177.779 177.584 0.050 0.000 1.125 240 A CA -0.008 51.912 52.037 -0.195 0.000 0.799 240 A CB 2.061 20.600 19.000 -0.769 0.000 1.293 240 A HN 1.516 nan 8.150 nan 0.000 0.452 241 G N -1.808 107.017 108.800 0.042 0.000 2.341 241 G HA2 0.583 4.542 3.960 -0.001 0.000 0.299 241 G HA3 0.583 4.542 3.960 -0.001 0.000 0.299 241 G C 0.326 175.231 174.900 0.008 0.000 1.274 241 G CA 0.728 45.928 45.100 0.168 0.000 0.853 241 G HN 2.345 nan 8.290 nan 0.000 0.493 242 G N -0.751 107.906 108.800 -0.238 0.000 2.143 242 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.175 242 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.175 242 G C 0.999 175.788 174.900 -0.185 0.000 1.004 242 G CA 1.273 46.137 45.100 -0.393 0.000 0.671 242 G HN 1.568 nan 8.290 nan 0.000 0.512 243 E N 0.495 120.579 120.200 -0.194 0.000 2.147 243 E HA -0.231 4.118 4.350 -0.001 0.000 0.199 243 E C 1.502 178.101 176.600 -0.001 0.000 1.005 243 E CA 1.609 57.888 56.400 -0.202 0.000 0.810 243 E CB -0.460 28.816 29.700 -0.707 0.000 0.736 243 E HN 0.642 nan 8.360 nan 0.000 0.460 244 N N -0.101 118.506 118.700 -0.155 0.000 2.322 244 N HA 0.085 4.825 4.740 -0.001 0.000 0.194 244 N C -0.363 174.995 175.510 -0.252 0.000 1.126 244 N CA -0.384 52.542 53.050 -0.207 0.000 0.845 244 N CB 0.238 38.581 38.487 -0.240 0.000 0.976 244 N HN 0.103 nan 8.380 nan 0.000 0.475 245 M N 0.821 120.233 119.600 -0.314 0.000 2.217 245 M HA 0.082 4.561 4.480 -0.001 0.000 0.354 245 M C 1.091 177.252 176.300 -0.231 0.000 1.225 245 M CA 0.391 55.418 55.300 -0.455 0.000 1.137 245 M CB 0.782 32.769 32.600 -1.022 0.000 1.576 245 M HN -0.040 nan 8.290 nan 0.000 0.461 246 K N 0.935 121.220 120.400 -0.193 0.000 2.366 246 K HA 0.233 4.553 4.320 -0.001 0.000 0.198 246 K C 0.913 177.508 176.600 -0.010 0.000 1.044 246 K CA 0.412 56.656 56.287 -0.072 0.000 0.973 246 K CB 0.342 32.796 32.500 -0.077 0.000 0.767 246 K HN 0.939 nan 8.250 nan 0.000 0.475 247 G N -0.820 107.964 108.800 -0.027 0.000 2.320 247 G HA2 0.042 4.002 3.960 -0.001 0.000 0.296 247 G HA3 0.042 4.002 3.960 -0.001 0.000 0.296 247 G C -2.701 172.259 174.900 0.100 0.000 1.306 247 G CA -1.003 44.134 45.100 0.061 0.000 0.836 247 G HN -0.338 nan 8.290 nan 0.000 0.517 248 P HA -0.061 nan 4.420 nan 0.000 0.216 248 P C 2.208 179.574 177.300 0.110 0.000 1.153 248 P CA 2.620 65.814 63.100 0.157 0.000 0.858 248 P CB 0.143 31.892 31.700 0.081 0.000 0.789 249 A N -0.528 122.320 122.820 0.045 0.000 1.978 249 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 249 A C 2.213 179.777 177.584 -0.033 0.000 1.170 249 A CA 1.624 53.669 52.037 0.013 0.000 0.636 249 A CB -1.172 17.826 19.000 -0.003 0.000 0.810 249 A HN 0.242 nan 8.150 nan 0.000 0.448 250 Q N -2.111 117.628 119.800 -0.102 0.000 2.187 250 Q HA -0.097 4.242 4.340 -0.001 0.000 0.199 250 Q C 1.673 177.499 176.000 -0.290 0.000 0.957 250 Q CA 1.213 56.881 55.803 -0.225 0.000 0.857 250 Q CB -0.136 28.396 28.738 -0.343 0.000 0.929 250 Q HN 0.893 nan 8.270 nan 0.000 0.453 251 Y N -0.527 119.688 120.300 -0.141 0.000 2.314 251 Y HA -0.183 4.366 4.550 -0.001 0.000 0.293 251 Y C 2.309 178.080 175.900 -0.214 0.000 1.129 251 Y CA 0.450 58.435 58.100 -0.191 0.000 1.201 251 Y CB -0.053 38.282 38.460 -0.208 0.000 0.999 251 Y HN -0.111 nan 8.280 nan 0.000 0.541 252 V N 1.225 121.145 119.914 0.010 0.000 2.252 252 V HA -0.287 3.833 4.120 -0.001 0.000 0.249 252 V C -0.426 175.630 176.094 -0.064 0.000 1.056 252 V CA 2.303 64.588 62.300 -0.024 0.000 1.022 252 V CB -1.766 30.116 31.823 0.097 0.000 0.641 252 V HN 0.308 nan 8.190 nan 0.000 0.445 253 P HA -0.118 nan 4.420 nan 0.000 0.217 253 P C 1.895 179.166 177.300 -0.048 0.000 1.150 253 P CA 1.410 64.497 63.100 -0.021 0.000 0.832 253 P CB -0.115 31.577 31.700 -0.014 0.000 0.787 254 L N -1.449 119.731 121.223 -0.071 0.000 2.046 254 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 254 L C 2.560 179.353 176.870 -0.129 0.000 1.077 254 L CA 1.365 56.169 54.840 -0.060 0.000 0.747 254 L CB -1.065 40.975 42.059 -0.032 0.000 0.896 254 L HN -0.060 nan 8.230 nan 0.000 0.432 255 L N -1.206 119.836 121.223 -0.302 0.000 2.131 255 L HA -0.083 4.257 4.340 -0.001 0.000 0.206 255 L C 2.661 179.312 176.870 -0.365 0.000 1.087 255 L CA 0.663 55.158 54.840 -0.575 0.000 0.767 255 L CB -0.452 40.765 42.059 -1.402 0.000 0.917 255 L HN 0.163 nan 8.230 nan 0.000 0.441 256 S N -0.349 115.256 115.700 -0.158 0.000 2.399 256 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 256 S C 1.707 176.364 174.600 0.095 0.000 1.022 256 S CA 1.136 59.434 58.200 0.164 0.000 0.983 256 S CB -0.150 63.153 63.200 0.171 0.000 0.803 256 S HN 0.480 nan 8.310 nan 0.000 0.480 257 Q N 0.089 119.909 119.800 0.032 0.000 2.365 257 Q HA 0.255 4.594 4.340 -0.001 0.000 0.203 257 Q C -0.254 175.768 176.000 0.037 0.000 0.929 257 Q CA -0.163 55.663 55.803 0.038 0.000 0.948 257 Q CB 0.140 28.897 28.738 0.032 0.000 1.043 257 Q HN 0.335 nan 8.270 nan 0.000 0.505 258 R N -1.647 118.869 120.500 0.027 0.000 3.525 258 R HA -0.236 4.103 4.340 -0.001 0.000 0.276 258 R C 0.624 176.947 176.300 0.037 0.000 1.116 258 R CA 0.397 56.517 56.100 0.033 0.000 0.745 258 R CB -2.946 27.387 30.300 0.055 0.000 1.185 258 R HN 0.376 nan 8.270 nan 0.000 0.454 259 C N -0.146 119.169 119.300 0.025 0.000 2.435 259 C HA 0.034 4.494 4.460 -0.001 0.000 0.279 259 C C 1.201 176.231 174.990 0.067 0.000 1.321 259 C CA 0.561 59.616 59.018 0.061 0.000 1.752 259 C CB -0.440 27.315 27.740 0.025 0.000 1.959 259 C HN 0.372 nan 8.230 nan 0.000 0.500 260 L N -0.246 120.979 121.223 0.003 0.000 2.434 260 L HA 0.346 4.685 4.340 -0.001 0.000 0.260 260 L C -0.265 176.568 176.870 -0.060 0.000 0.983 260 L CA -0.405 54.425 54.840 -0.017 0.000 0.820 260 L CB 1.895 43.919 42.059 -0.060 0.000 1.361 260 L HN -0.111 nan 8.230 nan 0.000 0.410 261 D N 1.198 121.550 120.400 -0.080 0.000 2.249 261 D HA 0.243 4.882 4.640 -0.001 0.000 0.205 261 D C -0.226 175.933 176.300 -0.235 0.000 0.962 261 D CA 1.120 55.042 54.000 -0.130 0.000 0.860 261 D CB 0.502 41.234 40.800 -0.114 0.000 0.955 261 D HN 0.239 nan 8.370 nan 0.000 0.505 262 I N 1.089 121.485 120.570 -0.290 0.000 2.607 262 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 262 I C -0.764 175.147 176.117 -0.344 0.000 1.129 262 I CA -1.082 59.968 61.300 -0.417 0.000 1.042 262 I CB 2.458 40.038 38.000 -0.702 0.000 1.242 262 I HN -0.137 nan 8.210 nan 0.000 0.421 263 I N 2.374 122.740 120.570 -0.340 0.000 2.566 263 I HA 0.542 4.711 4.170 -0.001 0.000 0.303 263 I C -0.657 175.303 176.117 -0.262 0.000 0.983 263 I CA -0.306 60.806 61.300 -0.312 0.000 1.235 263 I CB 1.439 39.086 38.000 -0.588 0.000 1.386 263 I HN 0.619 nan 8.210 nan 0.000 0.494 264 Q N 4.590 124.324 119.800 -0.110 0.000 3.300 264 Q HA 0.375 4.715 4.340 -0.001 0.000 0.271 264 Q C -2.567 173.508 176.000 0.126 0.000 0.926 264 Q CA -1.801 54.023 55.803 0.036 0.000 0.788 264 Q CB 1.251 30.088 28.738 0.165 0.000 1.385 264 Q HN 0.526 nan 8.270 nan 0.000 0.424 265 P HA -0.027 nan 4.420 nan 0.000 0.271 265 P C -0.632 176.937 177.300 0.449 0.000 1.218 265 P CA 0.099 63.326 63.100 0.210 0.000 0.780 265 P CB 1.121 32.758 31.700 -0.105 0.000 0.901 266 D N 1.831 122.470 120.400 0.397 0.000 2.344 266 D HA 0.096 4.735 4.640 -0.001 0.000 0.239 266 D C 1.395 177.815 176.300 0.199 0.000 1.064 266 D CA -0.734 53.410 54.000 0.239 0.000 0.829 266 D CB 1.749 42.490 40.800 -0.099 0.000 1.129 266 D HN -0.082 nan 8.370 nan 0.000 0.506 267 V N 4.503 124.328 119.914 -0.148 0.000 2.317 267 V HA -0.293 3.827 4.120 -0.001 0.000 0.251 267 V C 2.361 178.425 176.094 -0.051 0.000 1.065 267 V CA 1.691 63.796 62.300 -0.324 0.000 1.049 267 V CB -0.450 31.012 31.823 -0.601 0.000 0.651 267 V HN 0.709 nan 8.190 nan 0.000 0.450 268 M N -1.408 118.149 119.600 -0.072 0.000 2.619 268 M HA -0.037 4.443 4.480 -0.001 0.000 0.251 268 M C 1.714 178.117 176.300 0.172 0.000 1.106 268 M CA 1.298 56.605 55.300 0.012 0.000 1.086 268 M CB -0.369 32.214 32.600 -0.029 0.000 1.465 268 M HN 0.531 nan 8.290 nan 0.000 0.506 269 H N -0.930 118.192 119.070 0.087 0.000 2.654 269 H HA 0.139 4.695 4.556 -0.001 0.000 0.264 269 H C 0.895 176.266 175.328 0.072 0.000 0.954 269 H CA -0.437 55.654 56.048 0.072 0.000 1.199 269 H CB 0.754 30.552 29.762 0.059 0.000 1.446 269 H HN 0.190 nan 8.280 nan 0.000 0.516 270 V N -0.595 119.462 119.914 0.239 0.000 3.262 270 V HA 0.174 4.293 4.120 -0.001 0.000 0.313 270 V C 0.613 176.785 176.094 0.130 0.000 1.070 270 V CA -1.062 61.348 62.300 0.183 0.000 1.049 270 V CB 1.244 33.217 31.823 0.250 0.000 1.157 270 V HN 0.184 nan 8.190 nan 0.000 0.454 271 N N 2.141 120.900 118.700 0.098 0.000 3.243 271 N HA 0.400 5.139 4.740 -0.001 0.000 0.310 271 N C 0.543 176.096 175.510 0.071 0.000 1.313 271 N CA 1.171 54.260 53.050 0.065 0.000 1.204 271 N CB -0.157 38.350 38.487 0.033 0.000 1.483 271 N HN 1.385 nan 8.380 nan 0.000 0.553 272 G N 0.413 109.263 108.800 0.084 0.000 2.712 272 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.686 272 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.686 272 G C 0.784 175.750 174.900 0.108 0.000 1.321 272 G CA -0.634 44.511 45.100 0.074 0.000 0.813 272 G HN 0.235 nan 8.290 nan 0.000 0.599 273 I N 0.666 121.284 120.570 0.081 0.000 2.208 273 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 273 I C 2.275 178.462 176.117 0.117 0.000 1.097 273 I CA 2.604 63.981 61.300 0.129 0.000 1.363 273 I CB -0.301 37.774 38.000 0.125 0.000 1.051 273 I HN 0.605 nan 8.210 nan 0.000 0.413 274 D N -0.075 120.366 120.400 0.068 0.000 2.097 274 D HA -0.257 4.383 4.640 -0.001 0.000 0.195 274 D C 2.046 178.351 176.300 0.008 0.000 0.989 274 D CA 1.560 55.558 54.000 -0.002 0.000 0.827 274 D CB -0.176 40.639 40.800 0.026 0.000 0.966 274 D HN 0.516 nan 8.370 nan 0.000 0.456 275 E N -0.335 119.898 120.200 0.056 0.000 2.150 275 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 275 E C 1.906 178.550 176.600 0.074 0.000 0.985 275 E CA 0.359 56.793 56.400 0.058 0.000 0.814 275 E CB -0.160 29.581 29.700 0.068 0.000 0.752 275 E HN 0.175 nan 8.360 nan 0.000 0.466 276 F N 1.246 121.189 119.950 -0.012 0.000 2.102 276 F HA -0.129 4.397 4.527 -0.000 0.000 0.298 276 F C 2.155 177.920 175.800 -0.059 0.000 1.105 276 F CA 1.523 59.518 58.000 -0.009 0.000 1.239 276 F CB -0.012 38.998 39.000 0.017 0.000 0.991 276 F HN -0.124 nan 8.300 nan 0.000 0.474 277 R N 0.261 120.767 120.500 0.009 0.000 2.091 277 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 277 R C 1.836 178.018 176.300 -0.198 0.000 1.136 277 R CA 1.737 57.741 56.100 -0.161 0.000 0.959 277 R CB -0.743 29.385 30.300 -0.286 0.000 0.856 277 R HN 0.330 nan 8.270 nan 0.000 0.437 278 D N 0.247 120.570 120.400 -0.128 0.000 2.144 278 D HA -0.130 4.510 4.640 -0.001 0.000 0.199 278 D C 1.979 178.204 176.300 -0.125 0.000 0.984 278 D CA 0.913 54.861 54.000 -0.085 0.000 0.834 278 D CB -0.425 40.362 40.800 -0.022 0.000 0.955 278 D HN 0.240 nan 8.370 nan 0.000 0.465 279 C N 0.625 119.807 119.300 -0.197 0.000 2.393 279 C HA -0.152 4.307 4.460 -0.001 0.000 0.276 279 C C 2.904 177.657 174.990 -0.396 0.000 1.215 279 C CA 0.353 59.182 59.018 -0.316 0.000 1.743 279 C CB -1.224 26.263 27.740 -0.422 0.000 2.044 279 C HN 0.368 nan 8.230 nan 0.000 0.464 280 L N 0.143 121.098 121.223 -0.447 0.000 1.989 280 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 280 L C 2.778 179.474 176.870 -0.289 0.000 1.071 280 L CA 1.759 56.377 54.840 -0.371 0.000 0.749 280 L CB -0.920 40.942 42.059 -0.328 0.000 0.890 280 L HN 0.299 nan 8.230 nan 0.000 0.431 281 Q N 0.082 119.718 119.800 -0.272 0.000 2.084 281 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 281 Q C 2.040 177.814 176.000 -0.377 0.000 0.978 281 Q CA 1.549 57.129 55.803 -0.370 0.000 0.844 281 Q CB -0.447 28.134 28.738 -0.260 0.000 0.898 281 Q HN 0.334 nan 8.270 nan 0.000 0.426 282 L N 0.076 121.228 121.223 -0.118 0.000 2.013 282 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 282 L C 2.020 178.955 176.870 0.108 0.000 1.073 282 L CA 2.393 57.289 54.840 0.094 0.000 0.753 282 L CB -1.131 40.968 42.059 0.067 0.000 0.890 282 L HN 0.228 nan 8.230 nan 0.000 0.432 283 A N -0.481 122.281 122.820 -0.097 0.000 1.873 283 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 283 A C 2.375 179.939 177.584 -0.032 0.000 1.193 283 A CA 2.017 53.990 52.037 -0.108 0.000 0.629 283 A CB -0.653 18.202 19.000 -0.242 0.000 0.826 283 A HN 0.481 nan 8.150 nan 0.000 0.447 284 R N -1.503 118.912 120.500 -0.142 0.000 2.091 284 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 284 R C 1.951 178.217 176.300 -0.057 0.000 1.136 284 R CA 1.744 57.754 56.100 -0.151 0.000 0.959 284 R CB -0.899 29.210 30.300 -0.319 0.000 0.856 284 R HN 0.706 nan 8.270 nan 0.000 0.437 285 Y N -0.844 119.477 120.300 0.035 0.000 2.352 285 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 285 Y C 1.921 177.785 175.900 -0.060 0.000 1.136 285 Y CA 0.363 58.451 58.100 -0.020 0.000 1.227 285 Y CB -0.535 37.894 38.460 -0.052 0.000 0.991 285 Y HN -0.047 nan 8.280 nan 0.000 0.545 286 F N -0.601 119.409 119.950 0.100 0.000 2.797 286 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 286 F C 1.857 177.673 175.800 0.028 0.000 1.130 286 F CA 0.724 58.754 58.000 0.049 0.000 1.387 286 F CB -0.079 38.928 39.000 0.012 0.000 1.107 286 F HN 0.109 nan 8.300 nan 0.000 0.577 287 G N 1.286 110.193 108.800 0.178 0.000 2.198 287 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.260 287 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.260 287 G C 0.016 174.964 174.900 0.080 0.000 1.025 287 G CA 0.345 45.518 45.100 0.122 0.000 0.769 287 G HN 0.559 nan 8.290 nan 0.000 0.507 288 V N -3.209 116.727 119.914 0.035 0.000 3.103 288 V HA 0.931 5.050 4.120 -0.001 0.000 0.318 288 V C 0.463 176.457 176.094 -0.166 0.000 1.114 288 V CA -1.556 60.697 62.300 -0.078 0.000 1.020 288 V CB 1.644 33.406 31.823 -0.102 0.000 1.085 288 V HN 0.360 nan 8.190 nan 0.000 0.446 289 R N 1.068 121.396 120.500 -0.287 0.000 2.596 289 R HA 0.858 5.198 4.340 -0.001 0.000 0.267 289 R C -0.574 175.519 176.300 -0.344 0.000 1.026 289 R CA -0.137 55.737 56.100 -0.376 0.000 1.087 289 R CB 1.781 31.721 30.300 -0.599 0.000 1.132 289 R HN 1.145 nan 8.270 nan 0.000 0.531 290 A N 0.531 123.168 122.820 -0.304 0.000 2.437 290 A HA 0.440 4.759 4.320 -0.001 0.000 0.293 290 A C -1.211 176.262 177.584 -0.184 0.000 1.038 290 A CA -0.487 51.382 52.037 -0.280 0.000 0.708 290 A CB 1.912 20.737 19.000 -0.292 0.000 1.251 290 A HN 0.485 nan 8.150 nan 0.000 0.409 291 S N 1.998 117.609 115.700 -0.149 0.000 2.779 291 S HA 0.639 5.109 4.470 -0.001 0.000 0.293 291 S C 0.019 174.689 174.600 0.116 0.000 1.150 291 S CA 0.174 58.380 58.200 0.009 0.000 1.057 291 S CB 0.685 63.868 63.200 -0.028 0.000 1.021 291 S HN 2.057 nan 8.310 nan 0.000 0.485 292 A N 4.534 127.467 122.820 0.189 0.000 2.498 292 A HA 0.337 4.657 4.320 -0.001 0.000 0.239 292 A C 0.128 177.867 177.584 0.258 0.000 1.068 292 A CA 0.019 52.235 52.037 0.297 0.000 0.766 292 A CB 0.082 19.339 19.000 0.429 0.000 1.003 292 A HN 0.935 nan 8.150 nan 0.000 0.497 293 H N 0.899 120.084 119.070 0.191 0.000 2.463 293 H HA 0.578 5.134 4.556 -0.001 0.000 0.332 293 H C -0.077 175.282 175.328 0.053 0.000 1.127 293 H CA 0.497 56.631 56.048 0.144 0.000 1.238 293 H CB 1.666 31.517 29.762 0.148 0.000 1.478 293 H HN 0.732 nan 8.280 nan 0.000 0.499 294 A N 5.172 127.923 122.820 -0.115 0.000 3.066 294 A HA -0.029 4.291 4.320 -0.001 0.000 0.194 294 A C 0.561 178.062 177.584 -0.139 0.000 0.972 294 A CA -0.493 51.476 52.037 -0.114 0.000 1.183 294 A CB -1.087 17.808 19.000 -0.175 0.000 1.269 294 A HN 0.852 nan 8.150 nan 0.000 0.567 295 Y N 1.002 121.210 120.300 -0.153 0.000 2.069 295 Y HA -0.199 4.351 4.550 -0.001 0.000 0.278 295 Y C 0.338 176.169 175.900 -0.114 0.000 1.175 295 Y CA 2.190 60.221 58.100 -0.114 0.000 1.134 295 Y CB 0.172 38.645 38.460 0.022 0.000 0.965 295 Y HN 0.382 nan 8.280 nan 0.000 0.498 296 D N -0.227 119.969 120.400 -0.339 0.000 2.217 296 D HA 0.493 5.133 4.640 -0.001 0.000 0.248 296 D C -0.406 175.740 176.300 -0.256 0.000 1.008 296 D CA 1.006 54.776 54.000 -0.383 0.000 0.914 296 D CB 1.556 42.214 40.800 -0.236 0.000 1.182 296 D HN 0.528 nan 8.370 nan 0.000 0.451 297 G N -0.289 108.363 108.800 -0.247 0.000 2.764 297 G HA2 0.124 4.084 3.960 -0.001 0.000 0.678 297 G HA3 0.124 4.084 3.960 -0.001 0.000 0.678 297 G C -0.102 174.645 174.900 -0.255 0.000 1.341 297 G CA 0.145 45.119 45.100 -0.210 0.000 0.836 297 G HN 0.396 nan 8.290 nan 0.000 0.632 298 S N 0.670 116.254 115.700 -0.193 0.000 3.730 298 S HA 0.218 4.688 4.470 -0.001 0.000 0.218 298 S C 2.042 176.554 174.600 -0.147 0.000 1.053 298 S CA 1.181 59.260 58.200 -0.201 0.000 0.878 298 S CB -0.411 62.706 63.200 -0.138 0.000 1.064 298 S HN 1.494 nan 8.310 nan 0.000 0.583 299 L N 2.964 124.139 121.223 -0.080 0.000 2.083 299 L HA 0.082 4.421 4.340 -0.001 0.000 0.209 299 L C 2.290 179.222 176.870 0.103 0.000 1.083 299 L CA 2.852 57.692 54.840 -0.000 0.000 0.752 299 L CB -1.010 41.088 42.059 0.064 0.000 0.899 299 L HN 0.569 nan 8.230 nan 0.000 0.433 300 S N -0.857 114.872 115.700 0.048 0.000 2.406 300 S HA -0.223 4.246 4.470 -0.001 0.000 0.228 300 S C 2.182 176.755 174.600 -0.045 0.000 1.020 300 S CA 0.922 59.150 58.200 0.046 0.000 0.965 300 S CB -0.694 62.470 63.200 -0.061 0.000 0.798 300 S HN 0.579 nan 8.310 nan 0.000 0.488 301 R N 0.710 121.131 120.500 -0.132 0.000 2.096 301 R HA 0.001 4.340 4.340 -0.001 0.000 0.235 301 R C 2.332 178.533 176.300 -0.166 0.000 1.127 301 R CA 1.292 57.284 56.100 -0.181 0.000 0.968 301 R CB -0.469 29.647 30.300 -0.307 0.000 0.861 301 R HN 0.474 nan 8.270 nan 0.000 0.440 302 L N -0.020 121.069 121.223 -0.223 0.000 2.056 302 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 302 L C 1.630 178.092 176.870 -0.679 0.000 1.078 302 L CA 1.677 56.242 54.840 -0.458 0.000 0.749 302 L CB -0.525 41.232 42.059 -0.504 0.000 0.901 302 L HN 0.153 nan 8.230 nan 0.000 0.433 303 Y N -0.107 120.024 120.300 -0.281 0.000 2.181 303 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 303 Y C 2.587 178.512 175.900 0.041 0.000 1.146 303 Y CA 1.532 59.624 58.100 -0.014 0.000 1.164 303 Y CB -0.919 37.581 38.460 0.067 0.000 0.982 303 Y HN 0.327 nan 8.280 nan 0.000 0.515 304 A N -0.083 122.740 122.820 0.005 0.000 1.933 304 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 304 A C 2.222 179.910 177.584 0.173 0.000 1.175 304 A CA 1.568 53.619 52.037 0.024 0.000 0.628 304 A CB -1.063 17.889 19.000 -0.080 0.000 0.814 304 A HN 0.475 nan 8.150 nan 0.000 0.444 305 L N -1.797 119.449 121.223 0.039 0.000 2.017 305 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 305 L C 2.492 179.480 176.870 0.197 0.000 1.073 305 L CA 1.211 56.088 54.840 0.061 0.000 0.745 305 L CB -0.694 41.327 42.059 -0.064 0.000 0.894 305 L HN 0.322 nan 8.230 nan 0.000 0.432 306 F N 0.470 120.538 119.950 0.197 0.000 2.095 306 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 306 F C 2.691 178.781 175.800 0.483 0.000 1.104 306 F CA 0.937 59.087 58.000 0.250 0.000 1.232 306 F CB -1.451 37.611 39.000 0.103 0.000 0.987 306 F HN 0.027 nan 8.300 nan 0.000 0.475 307 A N -0.527 122.778 122.820 0.809 0.000 1.892 307 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 307 A C 2.157 179.973 177.584 0.386 0.000 1.188 307 A CA 2.147 54.527 52.037 0.571 0.000 0.631 307 A CB -0.998 18.324 19.000 0.537 0.000 0.822 307 A HN 0.392 nan 8.150 nan 0.000 0.447 308 Q N -0.623 119.385 119.800 0.348 0.000 2.167 308 Q HA 0.081 4.421 4.340 -0.001 0.000 0.202 308 Q C 1.958 178.111 176.000 0.256 0.000 0.970 308 Q CA 1.677 57.631 55.803 0.252 0.000 0.855 308 Q CB -0.508 28.364 28.738 0.224 0.000 0.911 308 Q HN 0.592 nan 8.270 nan 0.000 0.438 309 A N -1.222 121.783 122.820 0.309 0.000 2.014 309 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 309 A C 1.823 179.626 177.584 0.364 0.000 1.163 309 A CA 1.169 53.385 52.037 0.299 0.000 0.652 309 A CB -0.421 18.753 19.000 0.291 0.000 0.808 309 A HN 0.509 nan 8.150 nan 0.000 0.449 310 C N -0.460 119.085 119.300 0.408 0.000 2.693 310 C HA 0.452 4.911 4.460 -0.001 0.000 0.286 310 C C 0.406 175.666 174.990 0.450 0.000 1.277 310 C CA -0.709 58.591 59.018 0.470 0.000 1.705 310 C CB -2.004 26.008 27.740 0.453 0.000 1.879 310 C HN 0.492 nan 8.230 nan 0.000 0.607 311 L N 3.372 124.749 121.223 0.256 0.000 2.312 311 L HA 0.498 4.838 4.340 -0.001 0.000 0.281 311 L C -2.122 174.516 176.870 -0.386 0.000 1.070 311 L CA -1.928 52.920 54.840 0.013 0.000 0.805 311 L CB 0.584 42.655 42.059 0.019 0.000 1.174 311 L HN -0.053 nan 8.230 nan 0.000 0.434 312 P HA 0.235 nan 4.420 nan 0.000 0.274 312 P C -2.781 174.282 177.300 -0.395 0.000 1.246 312 P CA -1.486 61.042 63.100 -0.953 0.000 0.795 312 P CB -0.483 30.879 31.700 -0.564 0.000 1.006 313 P HA -0.062 nan 4.420 nan 0.000 0.267 313 P C 0.941 178.213 177.300 -0.046 0.000 1.200 313 P CA 0.072 63.084 63.100 -0.146 0.000 0.772 313 P CB 0.346 31.851 31.700 -0.324 0.000 0.855 314 W N 2.621 123.910 121.300 -0.018 0.000 2.737 314 W HA 0.060 4.719 4.660 -0.001 0.000 0.262 314 W C -0.196 176.325 176.519 0.003 0.000 1.282 314 W CA 0.233 57.564 57.345 -0.023 0.000 1.386 314 W CB -0.961 28.488 29.460 -0.018 0.000 1.099 314 W HN 0.339 nan 8.180 nan 0.000 0.621 315 S N 0.633 115.873 115.700 -0.768 0.000 2.745 315 S HA 0.457 4.926 4.470 -0.001 0.000 0.306 315 S C 0.100 174.455 174.600 -0.410 0.000 1.137 315 S CA -0.870 56.891 58.200 -0.732 0.000 0.900 315 S CB 2.301 64.638 63.200 -1.438 0.000 1.176 315 S HN 0.034 nan 8.310 nan 0.000 0.520 316 K N -0.045 120.185 120.400 -0.283 0.000 2.437 316 K HA 0.328 4.647 4.320 -0.001 0.000 0.205 316 K C -0.377 176.130 176.600 -0.154 0.000 1.026 316 K CA 0.054 56.228 56.287 -0.188 0.000 1.153 316 K CB -0.080 32.352 32.500 -0.113 0.000 0.863 316 K HN 0.502 nan 8.250 nan 0.000 0.502 317 M N 1.093 120.581 119.600 -0.187 0.000 2.105 317 M HA 0.100 4.579 4.480 -0.001 0.000 0.350 317 M C 0.923 177.242 176.300 0.033 0.000 1.308 317 M CA -0.170 55.072 55.300 -0.097 0.000 1.108 317 M CB 1.132 33.650 32.600 -0.136 0.000 1.622 317 M HN -0.167 nan 8.290 nan 0.000 0.468 318 K N 1.928 122.352 120.400 0.040 0.000 2.107 318 K HA -0.191 4.129 4.320 -0.001 0.000 0.211 318 K C 1.199 177.898 176.600 0.165 0.000 1.049 318 K CA 1.916 58.264 56.287 0.102 0.000 0.927 318 K CB 0.019 32.543 32.500 0.040 0.000 0.714 318 K HN 0.536 nan 8.250 nan 0.000 0.452 319 N N -0.211 118.517 118.700 0.047 0.000 2.299 319 N HA -0.028 4.712 4.740 -0.001 0.000 0.187 319 N C -0.767 174.681 175.510 -0.104 0.000 1.099 319 N CA 0.461 53.496 53.050 -0.024 0.000 0.867 319 N CB 0.665 39.149 38.487 -0.005 0.000 0.974 319 N HN 0.097 nan 8.380 nan 0.000 0.477 320 D N -0.413 119.913 120.400 -0.124 0.000 2.714 320 D HA 0.074 4.714 4.640 -0.001 0.000 0.264 320 D C -0.303 175.858 176.300 -0.232 0.000 1.231 320 D CA -0.204 53.730 54.000 -0.110 0.000 0.802 320 D CB -0.287 40.525 40.800 0.021 0.000 1.319 320 D HN 0.375 nan 8.370 nan 0.000 0.528 321 H N 1.146 120.104 119.070 -0.186 0.000 3.297 321 H HA 0.314 4.869 4.556 -0.001 0.000 0.254 321 H C -0.667 174.584 175.328 -0.128 0.000 1.192 321 H CA -0.421 55.289 56.048 -0.562 0.000 1.058 321 H CB 0.472 29.965 29.762 -0.447 0.000 1.777 321 H HN 0.148 nan 8.280 nan 0.000 0.696 322 I N 2.155 122.830 120.570 0.176 0.000 2.656 322 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 322 I C -1.173 175.145 176.117 0.335 0.000 1.144 322 I CA -0.628 60.870 61.300 0.331 0.000 1.038 322 I CB 2.733 40.846 38.000 0.188 0.000 1.244 322 I HN 0.076 nan 8.210 nan 0.000 0.420 323 E N 7.863 128.233 120.200 0.283 0.000 2.343 323 E HA 0.414 4.764 4.350 -0.001 0.000 0.269 323 E C -2.364 174.369 176.600 0.221 0.000 1.047 323 E CA -1.458 55.061 56.400 0.199 0.000 0.874 323 E CB 0.157 29.883 29.700 0.043 0.000 1.033 323 E HN 0.347 nan 8.360 nan 0.000 0.409 324 P HA 0.117 nan 4.420 nan 0.000 0.272 324 P C -0.552 176.946 177.300 0.331 0.000 1.240 324 P CA -0.198 63.095 63.100 0.321 0.000 0.791 324 P CB 0.710 32.669 31.700 0.431 0.000 0.978 325 I N 0.271 120.966 120.570 0.208 0.000 2.648 325 I HA 0.292 4.461 4.170 -0.001 0.000 0.304 325 I C 0.848 176.835 176.117 -0.217 0.000 1.009 325 I CA -1.055 60.308 61.300 0.106 0.000 1.114 325 I CB 1.062 39.146 38.000 0.141 0.000 1.293 325 I HN 0.481 nan 8.210 nan 0.000 0.449 326 E N 5.251 125.216 120.200 -0.392 0.000 2.316 326 E HA 0.004 4.354 4.350 -0.001 0.000 0.275 326 E C -1.325 175.020 176.600 -0.425 0.000 1.029 326 E CA -0.311 55.531 56.400 -0.929 0.000 0.871 326 E CB 0.916 30.286 29.700 -0.550 0.000 1.022 326 E HN 0.480 nan 8.360 nan 0.000 0.418 327 W N 6.365 127.297 121.300 -0.613 0.000 2.363 327 W HA 0.152 4.812 4.660 -0.001 0.000 0.314 327 W C -0.784 175.524 176.519 -0.351 0.000 0.994 327 W CA -0.937 56.203 57.345 -0.342 0.000 1.449 327 W CB 0.792 30.139 29.460 -0.187 0.000 1.248 327 W HN 0.622 nan 8.180 nan 0.000 0.409 328 D N 3.037 123.179 120.400 -0.430 0.000 2.472 328 D HA -0.022 4.617 4.640 -0.001 0.000 0.248 328 D C 0.847 176.970 176.300 -0.295 0.000 1.174 328 D CA 0.550 54.353 54.000 -0.328 0.000 0.883 328 D CB 1.261 41.892 40.800 -0.282 0.000 1.149 328 D HN 0.202 nan 8.370 nan 0.000 0.488 329 V N 1.552 121.265 119.914 -0.334 0.000 3.319 329 V HA 0.300 4.420 4.120 -0.001 0.000 0.317 329 V C 0.342 176.300 176.094 -0.227 0.000 1.411 329 V CA -0.519 61.618 62.300 -0.271 0.000 1.112 329 V CB -0.348 31.217 31.823 -0.429 0.000 1.031 329 V HN 0.361 nan 8.190 nan 0.000 0.448 330 M N 1.063 120.511 119.600 -0.255 0.000 2.283 330 M HA 0.385 4.865 4.480 -0.001 0.000 0.314 330 M C 0.455 176.684 176.300 -0.119 0.000 1.153 330 M CA -0.719 54.402 55.300 -0.298 0.000 1.084 330 M CB 0.476 32.657 32.600 -0.698 0.000 1.468 330 M HN 0.490 nan 8.290 nan 0.000 0.474 331 E N 2.381 122.590 120.200 0.015 0.000 2.905 331 E HA -0.148 4.201 4.350 -0.001 0.000 0.240 331 E C -0.923 175.719 176.600 0.070 0.000 0.990 331 E CA 0.558 57.025 56.400 0.111 0.000 0.954 331 E CB -0.054 29.800 29.700 0.257 0.000 0.908 331 E HN 0.506 nan 8.360 nan 0.000 0.532 332 N N 5.938 124.581 118.700 -0.096 0.000 2.812 332 N HA 0.134 4.874 4.740 -0.001 0.000 0.262 332 N C -2.385 172.896 175.510 -0.383 0.000 1.241 332 N CA -1.434 51.483 53.050 -0.222 0.000 0.854 332 N CB 1.427 39.829 38.487 -0.142 0.000 1.506 332 N HN 0.175 nan 8.380 nan 0.000 0.576 333 P HA -0.063 nan 4.420 nan 0.000 0.218 333 P C 1.128 178.129 177.300 -0.498 0.000 1.148 333 P CA 0.907 63.588 63.100 -0.698 0.000 0.822 333 P CB -0.005 30.957 31.700 -1.230 0.000 0.784 334 F N 0.148 119.899 119.950 -0.332 0.000 2.529 334 F HA -0.075 4.452 4.527 -0.001 0.000 0.297 334 F C 2.497 178.173 175.800 -0.206 0.000 1.114 334 F CA 0.958 58.813 58.000 -0.241 0.000 1.467 334 F CB -2.056 36.805 39.000 -0.232 0.000 1.096 334 F HN -0.001 nan 8.300 nan 0.000 0.586 335 T N -1.116 113.387 114.554 -0.084 0.000 2.995 335 T HA -0.120 4.229 4.350 -0.001 0.000 0.269 335 T C 1.501 176.163 174.700 -0.063 0.000 1.091 335 T CA 1.377 63.403 62.100 -0.124 0.000 1.128 335 T CB -0.243 68.548 68.868 -0.128 0.000 0.891 335 T HN 0.151 nan 8.240 nan 0.000 0.492 336 D N 0.479 120.851 120.400 -0.047 0.000 2.350 336 D HA 0.165 4.804 4.640 -0.001 0.000 0.213 336 D C 1.946 178.226 176.300 -0.033 0.000 1.031 336 D CA 0.026 54.010 54.000 -0.026 0.000 0.861 336 D CB 0.058 40.843 40.800 -0.026 0.000 0.926 336 D HN 0.396 nan 8.370 nan 0.000 0.520 337 L N 0.718 121.923 121.223 -0.030 0.000 2.261 337 L HA -0.102 4.238 4.340 -0.001 0.000 0.216 337 L C 1.066 177.865 176.870 -0.118 0.000 1.114 337 L CA 0.805 55.608 54.840 -0.062 0.000 0.777 337 L CB -0.012 42.017 42.059 -0.049 0.000 0.910 337 L HN -0.037 nan 8.230 nan 0.000 0.440 338 V N -5.695 114.164 119.914 -0.093 0.000 2.960 338 V HA 0.412 4.531 4.120 -0.001 0.000 0.315 338 V C 0.111 176.179 176.094 -0.043 0.000 1.087 338 V CA -0.732 61.513 62.300 -0.091 0.000 0.982 338 V CB 1.927 33.688 31.823 -0.102 0.000 1.039 338 V HN -0.115 nan 8.190 nan 0.000 0.437 339 S N 3.675 119.352 115.700 -0.039 0.000 3.681 339 S HA 0.610 5.080 4.470 -0.001 0.000 0.203 339 S C -0.564 174.039 174.600 0.005 0.000 1.408 339 S CA -0.157 58.034 58.200 -0.015 0.000 0.942 339 S CB -0.699 62.483 63.200 -0.029 0.000 1.437 339 S HN 0.761 nan 8.310 nan 0.000 0.482 340 L N 2.920 124.173 121.223 0.049 0.000 2.476 340 L HA 0.585 4.924 4.340 -0.001 0.000 0.269 340 L C -1.265 175.695 176.870 0.151 0.000 0.965 340 L CA -0.106 54.778 54.840 0.072 0.000 0.845 340 L CB 1.633 43.747 42.059 0.092 0.000 1.259 340 L HN 0.183 nan 8.230 nan 0.000 0.403 341 Q N 4.260 124.055 119.800 -0.009 0.000 2.484 341 Q HA 0.664 5.003 4.340 -0.001 0.000 0.285 341 Q C -2.549 173.186 176.000 -0.442 0.000 1.097 341 Q CA -1.965 53.758 55.803 -0.133 0.000 0.802 341 Q CB 1.841 30.541 28.738 -0.064 0.000 1.444 341 Q HN 0.425 nan 8.270 nan 0.000 0.429 342 P HA 0.148 nan 4.420 nan 0.000 0.272 342 P C -0.823 176.173 177.300 -0.506 0.000 1.223 342 P CA -0.164 62.513 63.100 -0.704 0.000 0.784 342 P CB 0.671 31.825 31.700 -0.910 0.000 0.923 343 S N 2.225 117.671 115.700 -0.423 0.000 2.733 343 S HA 0.255 4.725 4.470 -0.001 0.000 0.307 343 S C -0.466 173.931 174.600 -0.339 0.000 1.127 343 S CA -0.615 57.371 58.200 -0.357 0.000 1.097 343 S CB -0.443 62.564 63.200 -0.323 0.000 1.003 343 S HN 0.371 nan 8.310 nan 0.000 0.477 344 K N 3.080 123.247 120.400 -0.388 0.000 3.096 344 K HA -0.179 4.141 4.320 -0.001 0.000 0.266 344 K C 0.779 177.182 176.600 -0.328 0.000 1.043 344 K CA 0.879 56.969 56.287 -0.329 0.000 0.758 344 K CB -2.332 30.056 32.500 -0.187 0.000 1.260 344 K HN 1.654 nan 8.250 nan 0.000 0.481 345 G N -0.292 108.171 108.800 -0.562 0.000 2.225 345 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.267 345 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.267 345 G C 0.027 174.832 174.900 -0.157 0.000 1.024 345 G CA 0.820 45.727 45.100 -0.322 0.000 0.784 345 G HN 0.285 nan 8.290 nan 0.000 0.507 346 M N -0.387 119.088 119.600 -0.207 0.000 2.393 346 M HA 0.514 4.993 4.480 -0.001 0.000 0.299 346 M C -0.353 175.875 176.300 -0.120 0.000 1.103 346 M CA -0.795 54.450 55.300 -0.091 0.000 0.910 346 M CB 2.246 34.841 32.600 -0.008 0.000 1.659 346 M HN -0.083 nan 8.290 nan 0.000 0.445 347 V N 2.754 122.630 119.914 -0.063 0.000 2.459 347 V HA 0.369 4.489 4.120 -0.001 0.000 0.295 347 V C -0.198 175.976 176.094 0.133 0.000 1.029 347 V CA -0.625 61.637 62.300 -0.064 0.000 0.874 347 V CB 1.676 33.420 31.823 -0.131 0.000 0.985 347 V HN 0.688 nan 8.190 nan 0.000 0.438 348 H N 4.864 123.889 119.070 -0.075 0.000 2.604 348 H HA 0.318 4.874 4.556 -0.001 0.000 0.306 348 H C -0.374 174.961 175.328 0.011 0.000 1.075 348 H CA -1.003 55.031 56.048 -0.023 0.000 1.357 348 H CB 1.277 31.021 29.762 -0.030 0.000 1.426 348 H HN 0.349 nan 8.280 nan 0.000 0.470 349 I N 6.212 126.848 120.570 0.111 0.000 2.587 349 I HA 0.015 4.185 4.170 -0.001 0.000 0.284 349 I C -1.787 174.429 176.117 0.165 0.000 1.134 349 I CA -2.585 58.810 61.300 0.158 0.000 1.410 349 I CB -0.231 37.889 38.000 0.200 0.000 1.392 349 I HN 0.375 nan 8.210 nan 0.000 0.545 350 P HA -0.004 nan 4.420 nan 0.000 0.261 350 P C 0.473 177.836 177.300 0.105 0.000 1.173 350 P CA 0.286 63.479 63.100 0.154 0.000 0.760 350 P CB 0.544 32.366 31.700 0.202 0.000 0.783 351 K N 1.615 122.030 120.400 0.026 0.000 2.354 351 K HA 0.122 4.442 4.320 -0.001 0.000 0.194 351 K C 1.267 177.824 176.600 -0.071 0.000 1.038 351 K CA -0.012 56.254 56.287 -0.035 0.000 1.052 351 K CB 0.399 32.887 32.500 -0.021 0.000 0.861 351 K HN 0.587 nan 8.250 nan 0.000 0.535 352 G N 1.820 110.591 108.800 -0.048 0.000 2.636 352 G HA2 0.008 3.967 3.960 -0.001 0.000 0.246 352 G HA3 0.008 3.967 3.960 -0.001 0.000 0.246 352 G C -0.378 174.466 174.900 -0.094 0.000 1.216 352 G CA -0.371 44.697 45.100 -0.055 0.000 0.854 352 G HN 0.082 nan 8.290 nan 0.000 0.572 353 K N 0.167 120.522 120.400 -0.076 0.000 2.397 353 K HA 0.387 4.707 4.320 -0.001 0.000 0.265 353 K C 1.455 178.007 176.600 -0.080 0.000 0.982 353 K CA 0.810 57.045 56.287 -0.086 0.000 0.931 353 K CB 0.169 32.636 32.500 -0.054 0.000 0.943 353 K HN 0.987 nan 8.250 nan 0.000 0.501 354 G N 1.829 110.575 108.800 -0.089 0.000 2.651 354 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.315 354 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.315 354 G C 0.792 175.616 174.900 -0.127 0.000 1.258 354 G CA 0.621 45.681 45.100 -0.066 0.000 1.002 354 G HN 0.839 nan 8.290 nan 0.000 0.551 355 I N -0.334 120.219 120.570 -0.029 0.000 3.735 355 I HA 0.487 4.657 4.170 -0.001 0.000 0.310 355 I C 1.767 177.936 176.117 0.086 0.000 1.270 355 I CA 0.975 62.301 61.300 0.043 0.000 1.207 355 I CB -0.423 37.621 38.000 0.073 0.000 1.013 355 I HN 2.068 nan 8.210 nan 0.000 0.452 356 G N 1.451 110.253 108.800 0.003 0.000 2.187 356 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.261 356 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.261 356 G C 0.213 175.125 174.900 0.019 0.000 1.000 356 G CA 0.822 45.927 45.100 0.007 0.000 0.718 356 G HN 0.709 nan 8.290 nan 0.000 0.519 357 T N -1.351 113.208 114.554 0.008 0.000 2.749 357 T HA 0.531 4.881 4.350 -0.001 0.000 0.310 357 T C -1.859 172.808 174.700 -0.055 0.000 1.496 357 T CA -0.387 61.701 62.100 -0.020 0.000 1.006 357 T CB 1.597 70.452 68.868 -0.022 0.000 1.457 357 T HN 0.149 nan 8.240 nan 0.000 0.497 358 E N 1.561 121.705 120.200 -0.093 0.000 2.256 358 E HA 0.429 4.779 4.350 -0.001 0.000 0.267 358 E C -0.516 175.938 176.600 -0.244 0.000 0.892 358 E CA -0.890 55.420 56.400 -0.151 0.000 0.775 358 E CB 1.681 31.316 29.700 -0.108 0.000 1.207 358 E HN 0.482 nan 8.360 nan 0.000 0.420 359 I N 2.218 122.528 120.570 -0.433 0.000 2.471 359 I HA 0.014 4.184 4.170 -0.001 0.000 0.286 359 I C 0.832 176.718 176.117 -0.386 0.000 1.079 359 I CA -0.326 60.642 61.300 -0.554 0.000 1.398 359 I CB -0.518 36.785 38.000 -1.162 0.000 1.403 359 I HN 0.282 nan 8.210 nan 0.000 0.530 360 N N 7.074 125.617 118.700 -0.262 0.000 2.410 360 N HA -0.006 4.733 4.740 -0.001 0.000 0.281 360 N C 0.999 176.412 175.510 -0.161 0.000 1.241 360 N CA -0.160 52.791 53.050 -0.165 0.000 0.998 360 N CB 0.616 39.044 38.487 -0.099 0.000 1.376 360 N HN 0.409 nan 8.380 nan 0.000 0.490 361 M N 1.916 121.418 119.600 -0.162 0.000 2.358 361 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 361 M C 1.360 177.617 176.300 -0.072 0.000 1.064 361 M CA 1.163 56.381 55.300 -0.138 0.000 1.093 361 M CB -0.523 32.015 32.600 -0.103 0.000 1.401 361 M HN 0.491 nan 8.290 nan 0.000 0.440 362 E N 0.314 120.481 120.200 -0.054 0.000 2.038 362 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 362 E C 2.033 178.622 176.600 -0.019 0.000 1.000 362 E CA 1.124 57.502 56.400 -0.037 0.000 0.803 362 E CB -0.142 29.537 29.700 -0.034 0.000 0.750 362 E HN 0.342 nan 8.360 nan 0.000 0.448 363 I N 1.139 121.724 120.570 0.025 0.000 2.163 363 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 363 I C 2.479 178.730 176.117 0.222 0.000 1.085 363 I CA 1.116 62.514 61.300 0.164 0.000 1.347 363 I CB -1.034 37.067 38.000 0.169 0.000 1.044 363 I HN 0.032 nan 8.210 nan 0.000 0.408 364 V N 1.547 121.512 119.914 0.085 0.000 2.332 364 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 364 V C 2.110 178.273 176.094 0.115 0.000 1.055 364 V CA 2.232 64.575 62.300 0.072 0.000 1.038 364 V CB -1.095 30.637 31.823 -0.151 0.000 0.651 364 V HN 0.457 nan 8.190 nan 0.000 0.450 365 N N -0.275 118.453 118.700 0.048 0.000 2.109 365 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 365 N C 2.063 177.571 175.510 -0.004 0.000 1.034 365 N CA 0.937 54.013 53.050 0.043 0.000 0.846 365 N CB -0.274 38.220 38.487 0.012 0.000 1.010 365 N HN 0.259 nan 8.380 nan 0.000 0.425 366 R N -0.073 120.356 120.500 -0.117 0.000 2.133 366 R HA -0.167 4.172 4.340 -0.001 0.000 0.247 366 R C 0.593 176.649 176.300 -0.407 0.000 1.151 366 R CA 1.577 57.456 56.100 -0.367 0.000 0.971 366 R CB -0.115 29.790 30.300 -0.657 0.000 0.866 366 R HN 0.419 nan 8.270 nan 0.000 0.447 367 Y N -0.232 120.168 120.300 0.167 0.000 2.507 367 Y HA 0.214 4.764 4.550 -0.001 0.000 0.254 367 Y C 0.146 176.236 175.900 0.317 0.000 1.171 367 Y CA -0.528 57.735 58.100 0.271 0.000 1.238 367 Y CB 0.104 38.778 38.460 0.358 0.000 1.148 367 Y HN -0.135 nan 8.280 nan 0.000 0.525 368 K N 1.240 121.832 120.400 0.319 0.000 2.547 368 K HA -0.215 4.104 4.320 -0.001 0.000 0.275 368 K C -0.323 176.463 176.600 0.309 0.000 1.001 368 K CA 0.077 56.523 56.287 0.266 0.000 1.111 368 K CB 0.232 32.824 32.500 0.153 0.000 0.832 368 K HN 0.361 nan 8.250 nan 0.000 0.485 369 W N 6.626 127.985 121.300 0.098 0.000 2.304 369 W HA 0.071 4.731 4.660 -0.001 0.000 0.313 369 W C 0.584 177.073 176.519 -0.050 0.000 1.323 369 W CA -0.469 56.905 57.345 0.048 0.000 1.223 369 W CB 0.431 29.899 29.460 0.014 0.000 1.237 369 W HN 0.816 nan 8.180 nan 0.000 0.535 370 D N 2.753 122.917 120.400 -0.394 0.000 2.183 370 D HA 0.023 4.662 4.640 -0.001 0.000 0.203 370 D C 1.573 177.387 176.300 -0.811 0.000 0.969 370 D CA 1.581 55.302 54.000 -0.465 0.000 0.842 370 D CB -0.203 40.432 40.800 -0.275 0.000 0.957 370 D HN 0.710 nan 8.370 nan 0.000 0.484 371 G N -1.010 106.834 108.800 -1.593 0.000 2.273 371 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.162 371 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.162 371 G C 0.256 174.546 174.900 -1.017 0.000 1.006 371 G CA 0.189 44.240 45.100 -1.748 0.000 0.704 371 G HN 0.800 nan 8.290 nan 0.000 0.487 372 S N -0.347 115.005 115.700 -0.579 0.000 2.758 372 S HA 0.905 5.374 4.470 -0.001 0.000 0.292 372 S C 0.100 174.795 174.600 0.158 0.000 1.131 372 S CA 0.216 58.340 58.200 -0.127 0.000 0.997 372 S CB 2.329 65.439 63.200 -0.150 0.000 1.111 372 S HN 1.823 nan 8.310 nan 0.000 0.552 373 A N 0.644 123.542 122.820 0.131 0.000 2.318 373 A HA 0.562 4.882 4.320 -0.001 0.000 0.317 373 A C -0.834 176.860 177.584 0.183 0.000 1.159 373 A CA -0.724 51.439 52.037 0.210 0.000 0.799 373 A CB 0.114 19.331 19.000 0.362 0.000 1.194 373 A HN 0.865 nan 8.150 nan 0.000 0.479 374 Y N 2.334 122.671 120.300 0.062 0.000 2.881 374 Y HA 0.243 4.792 4.550 -0.001 0.000 0.335 374 Y C 0.677 176.682 175.900 0.175 0.000 1.263 374 Y CA 2.663 60.834 58.100 0.118 0.000 1.572 374 Y CB 0.072 38.631 38.460 0.165 0.000 1.237 374 Y HN 1.060 nan 8.280 nan 0.000 0.568 375 E N 0.000 120.079 120.200 -0.202 0.000 2.725 375 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 375 E CA 0.000 56.123 56.400 -0.461 0.000 0.976 375 E CB 0.000 29.568 29.700 -0.220 0.000 0.812 375 E HN 0.000 nan 8.360 nan 0.000 0.440