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 3ctm_1_A DATA FIRST_RESID 2 DATA SEQUENCE GEIESYCNKE LGPLPTKAPT LSKNVLDLFS LKGKVASVTG SSGGIGWAVA DATA SEQUENCE EAYAQAGADV AIWYNSHPAD EKAEHLQKTY GVHSKAYKCN ISDPKSVEET DATA SEQUENCE ISQQEKDFGT IDVFVANAGV TWTQXXEIDV DNYDSWNKII SVDLNGVYYC DATA SEQUENCE SHNIGKIFKK NGKGSLIITS SISGKIVXXX QLQAPYNTAK AACTHLAKSL DATA SEQUENCE AIEWAPFARV NTISPGYIDT DITDFASKDM KAKWWQLTPL GREGLTQELV DATA SEQUENCE GGYLYLASNA STFTTGSDVV IDGGYTC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 E N 1.249 121.437 120.200 -0.020 0.000 1.999 3 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 3 E C 1.112 177.694 176.600 -0.030 0.000 0.995 3 E CA 0.882 57.270 56.400 -0.021 0.000 0.825 3 E CB 0.068 29.759 29.700 -0.015 0.000 0.777 3 E HN 0.495 nan 8.360 nan 0.000 0.459 4 I N 2.536 123.088 120.570 -0.031 0.000 2.325 4 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 4 I C 0.380 176.460 176.117 -0.062 0.000 1.019 4 I CA 0.075 61.348 61.300 -0.044 0.000 1.302 4 I CB 0.843 38.826 38.000 -0.029 0.000 1.401 4 I HN 0.036 nan 8.210 nan 0.000 0.485 5 E N 3.262 123.400 120.200 -0.104 0.000 2.222 5 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 5 E C -0.515 175.965 176.600 -0.200 0.000 0.982 5 E CA -0.515 55.809 56.400 -0.128 0.000 0.842 5 E CB 2.236 31.858 29.700 -0.130 0.000 1.144 5 E HN 0.542 nan 8.360 nan 0.000 0.397 6 S N 0.742 116.353 115.700 -0.149 0.000 2.632 6 S HA 0.159 4.628 4.470 -0.000 0.000 0.271 6 S C 0.254 174.735 174.600 -0.199 0.000 1.260 6 S CA -0.190 57.935 58.200 -0.125 0.000 1.010 6 S CB 0.378 63.562 63.200 -0.027 0.000 0.965 6 S HN 0.488 nan 8.310 nan 0.000 0.534 7 Y N 1.088 121.391 120.300 0.006 0.000 2.347 7 Y HA 0.043 4.593 4.550 -0.000 0.000 0.294 7 Y C 2.600 178.501 175.900 0.003 0.000 1.117 7 Y CA 0.657 58.760 58.100 0.005 0.000 1.184 7 Y CB -0.383 38.078 38.460 0.002 0.000 1.047 7 Y HN 0.679 nan 8.280 nan 0.000 0.546 8 C N -0.561 118.824 119.300 0.143 0.000 2.476 8 C HA -0.006 4.454 4.460 -0.000 0.000 0.278 8 C C 0.655 175.674 174.990 0.049 0.000 1.274 8 C CA 0.578 59.642 59.018 0.077 0.000 1.713 8 C CB -0.822 26.944 27.740 0.045 0.000 2.039 8 C HN 0.383 nan 8.230 nan 0.000 0.484 9 N N -0.362 118.361 118.700 0.037 0.000 2.599 9 N HA 0.196 4.936 4.740 -0.000 0.000 0.283 9 N C -0.073 175.449 175.510 0.021 0.000 1.160 9 N CA -0.206 52.864 53.050 0.033 0.000 0.869 9 N CB 0.681 39.187 38.487 0.031 0.000 1.448 9 N HN 0.156 nan 8.380 nan 0.000 0.535 10 K N 0.714 121.123 120.400 0.016 0.000 2.442 10 K HA -0.078 4.241 4.320 -0.000 0.000 0.198 10 K C 0.824 177.433 176.600 0.014 0.000 1.042 10 K CA 0.650 56.937 56.287 0.000 0.000 0.958 10 K CB 0.354 32.851 32.500 -0.005 0.000 0.766 10 K HN 0.380 nan 8.250 nan 0.000 0.474 11 E N 1.019 121.240 120.200 0.035 0.000 2.472 11 E HA -0.085 4.265 4.350 -0.000 0.000 0.200 11 E C 1.150 177.781 176.600 0.051 0.000 1.046 11 E CA 0.588 57.020 56.400 0.052 0.000 0.871 11 E CB -0.131 29.621 29.700 0.087 0.000 0.806 11 E HN 0.270 nan 8.360 nan 0.000 0.533 12 L N -1.123 120.119 121.223 0.032 0.000 2.395 12 L HA 0.157 4.497 4.340 -0.000 0.000 0.218 12 L C 1.370 178.251 176.870 0.017 0.000 1.130 12 L CA 0.299 55.154 54.840 0.026 0.000 0.826 12 L CB -0.490 41.578 42.059 0.015 0.000 0.941 12 L HN 0.359 nan 8.230 nan 0.000 0.451 13 G N -0.080 108.725 108.800 0.009 0.000 2.593 13 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 13 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 13 G C -2.537 172.358 174.900 -0.008 0.000 1.312 13 G CA -0.797 44.304 45.100 0.001 0.000 0.896 13 G HN 0.082 nan 8.290 nan 0.000 0.574 14 P HA 0.481 nan 4.420 nan 0.000 0.271 14 P C 0.108 177.402 177.300 -0.010 0.000 1.216 14 P CA -0.123 62.969 63.100 -0.013 0.000 0.771 14 P CB 0.459 32.153 31.700 -0.011 0.000 0.864 15 L N 4.901 126.116 121.223 -0.013 0.000 2.360 15 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 15 L C -1.622 175.244 176.870 -0.006 0.000 1.057 15 L CA -2.026 52.810 54.840 -0.006 0.000 0.803 15 L CB 0.648 42.704 42.059 -0.006 0.000 1.207 15 L HN 0.294 nan 8.230 nan 0.000 0.445 16 P HA 0.173 nan 4.420 nan 0.000 0.282 16 P C -0.539 176.761 177.300 -0.000 0.000 1.249 16 P CA -0.443 62.657 63.100 0.001 0.000 0.806 16 P CB 0.825 32.523 31.700 -0.004 0.000 0.984 17 T N -0.633 113.925 114.554 0.007 0.000 2.906 17 T HA 0.054 4.404 4.350 -0.000 0.000 0.320 17 T C 0.436 175.134 174.700 -0.004 0.000 1.088 17 T CA -0.625 61.479 62.100 0.006 0.000 1.120 17 T CB 0.556 69.434 68.868 0.017 0.000 1.000 17 T HN 0.459 nan 8.240 nan 0.000 0.550 18 K N 1.031 121.426 120.400 -0.007 0.000 2.485 18 K HA 0.340 4.660 4.320 -0.000 0.000 0.277 18 K C 0.406 176.991 176.600 -0.025 0.000 0.990 18 K CA -0.424 55.853 56.287 -0.017 0.000 0.994 18 K CB 0.080 32.571 32.500 -0.014 0.000 0.906 18 K HN 0.858 nan 8.250 nan 0.000 0.488 19 A N 5.772 128.567 122.820 -0.041 0.000 2.440 19 A HA 0.295 4.615 4.320 -0.000 0.000 0.251 19 A C -2.207 175.349 177.584 -0.048 0.000 1.089 19 A CA -1.259 50.742 52.037 -0.060 0.000 0.779 19 A CB -0.151 18.802 19.000 -0.078 0.000 1.022 19 A HN 0.583 nan 8.150 nan 0.000 0.492 20 P HA 0.243 nan 4.420 nan 0.000 0.270 20 P C -0.308 176.964 177.300 -0.046 0.000 1.223 20 P CA 0.067 63.140 63.100 -0.044 0.000 0.785 20 P CB 0.481 32.153 31.700 -0.046 0.000 0.923 21 T N 2.600 117.129 114.554 -0.041 0.000 2.743 21 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 21 T C -0.222 174.455 174.700 -0.038 0.000 0.972 21 T CA -0.229 61.849 62.100 -0.036 0.000 0.967 21 T CB -0.237 68.613 68.868 -0.029 0.000 0.926 21 T HN 0.148 nan 8.240 nan 0.000 0.459 22 L N 2.023 123.224 121.223 -0.037 0.000 2.388 22 L HA 0.515 4.855 4.340 -0.000 0.000 0.264 22 L C 0.440 177.294 176.870 -0.026 0.000 0.998 22 L CA -1.152 53.665 54.840 -0.039 0.000 0.817 22 L CB 2.075 44.105 42.059 -0.049 0.000 1.338 22 L HN 0.502 nan 8.230 nan 0.000 0.414 23 S N 0.434 116.121 115.700 -0.021 0.000 2.558 23 S HA -0.022 4.448 4.470 -0.000 0.000 0.287 23 S C 0.892 175.492 174.600 -0.001 0.000 1.321 23 S CA -0.367 57.830 58.200 -0.006 0.000 1.048 23 S CB 0.747 63.948 63.200 0.003 0.000 0.844 23 S HN 0.619 nan 8.310 nan 0.000 0.512 24 K N 1.041 121.443 120.400 0.005 0.000 2.432 24 K HA -0.029 4.291 4.320 -0.000 0.000 0.196 24 K C 0.333 176.944 176.600 0.019 0.000 1.038 24 K CA 0.304 56.595 56.287 0.008 0.000 0.986 24 K CB 0.048 32.552 32.500 0.006 0.000 0.782 24 K HN 0.565 nan 8.250 nan 0.000 0.485 25 N N 0.941 119.657 118.700 0.028 0.000 2.425 25 N HA -0.028 4.712 4.740 -0.000 0.000 0.268 25 N C 0.809 176.360 175.510 0.069 0.000 0.991 25 N CA -0.049 53.028 53.050 0.045 0.000 0.931 25 N CB 1.941 40.454 38.487 0.044 0.000 1.130 25 N HN -0.169 nan 8.380 nan 0.000 0.493 26 V N 5.525 125.494 119.914 0.091 0.000 2.392 26 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 26 V C 2.107 178.358 176.094 0.262 0.000 1.059 26 V CA 1.727 64.120 62.300 0.156 0.000 1.051 26 V CB -0.325 31.599 31.823 0.168 0.000 0.658 26 V HN 0.681 nan 8.190 nan 0.000 0.455 27 L N -0.254 121.088 121.223 0.199 0.000 2.131 27 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 27 L C 2.346 179.359 176.870 0.238 0.000 1.092 27 L CA 1.776 56.752 54.840 0.226 0.000 0.759 27 L CB -0.790 41.330 42.059 0.103 0.000 0.903 27 L HN 0.321 nan 8.230 nan 0.000 0.435 28 D N 0.230 120.714 120.400 0.140 0.000 2.263 28 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 28 D C 2.257 178.596 176.300 0.064 0.000 0.971 28 D CA 1.046 55.100 54.000 0.090 0.000 0.867 28 D CB -0.043 40.786 40.800 0.049 0.000 0.929 28 D HN 0.349 nan 8.370 nan 0.000 0.492 29 L N -0.910 120.339 121.223 0.044 0.000 2.376 29 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 29 L C 1.510 178.230 176.870 -0.250 0.000 1.133 29 L CA 0.468 55.225 54.840 -0.139 0.000 0.816 29 L CB -0.332 41.576 42.059 -0.253 0.000 0.933 29 L HN -0.066 nan 8.230 nan 0.000 0.449 30 F N -0.055 119.904 119.950 0.015 0.000 2.765 30 F HA 0.059 4.586 4.527 -0.000 0.000 0.302 30 F C 1.640 177.444 175.800 0.007 0.000 1.111 30 F CA -0.383 57.631 58.000 0.023 0.000 1.359 30 F CB 0.085 39.114 39.000 0.049 0.000 1.097 30 F HN -0.033 nan 8.300 nan 0.000 0.577 31 S N 0.766 116.538 115.700 0.121 0.000 2.537 31 S HA 0.378 4.848 4.470 -0.000 0.000 0.275 31 S C 0.178 174.785 174.600 0.011 0.000 1.272 31 S CA -0.543 57.699 58.200 0.069 0.000 1.050 31 S CB 0.963 64.198 63.200 0.059 0.000 0.961 31 S HN 0.312 nan 8.310 nan 0.000 0.496 32 L N 2.126 123.348 121.223 -0.001 0.000 2.872 32 L HA 0.273 4.613 4.340 -0.000 0.000 0.245 32 L C 0.575 177.438 176.870 -0.011 0.000 1.211 32 L CA -0.301 54.513 54.840 -0.043 0.000 1.013 32 L CB -0.160 41.836 42.059 -0.104 0.000 1.326 32 L HN 0.630 nan 8.230 nan 0.000 0.525 33 K N 0.861 121.268 120.400 0.013 0.000 2.448 33 K HA 0.228 4.548 4.320 -0.000 0.000 0.278 33 K C 1.176 177.792 176.600 0.028 0.000 1.009 33 K CA 0.739 57.046 56.287 0.032 0.000 0.995 33 K CB 0.732 33.255 32.500 0.039 0.000 0.917 33 K HN 0.292 nan 8.250 nan 0.000 0.481 34 G N 2.215 111.043 108.800 0.047 0.000 2.179 34 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 34 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 34 G C -0.127 174.793 174.900 0.034 0.000 0.977 34 G CA 0.301 45.426 45.100 0.043 0.000 0.641 34 G HN 0.543 nan 8.290 nan 0.000 0.533 35 K N -0.625 119.789 120.400 0.025 0.000 2.340 35 K HA 0.730 5.050 4.320 -0.000 0.000 0.244 35 K C -0.636 175.972 176.600 0.014 0.000 0.973 35 K CA -0.907 55.384 56.287 0.007 0.000 0.828 35 K CB 2.970 35.448 32.500 -0.036 0.000 1.226 35 K HN 0.051 nan 8.250 nan 0.000 0.437 36 V N 1.129 121.046 119.914 0.005 0.000 2.495 36 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 36 V C -0.757 175.305 176.094 -0.054 0.000 1.031 36 V CA -0.868 61.408 62.300 -0.041 0.000 0.871 36 V CB 1.458 33.249 31.823 -0.052 0.000 0.988 36 V HN 0.900 nan 8.190 nan 0.000 0.432 37 A N 2.989 125.759 122.820 -0.084 0.000 2.355 37 A HA 0.818 5.138 4.320 -0.000 0.000 0.317 37 A C -0.299 177.291 177.584 0.010 0.000 1.094 37 A CA -0.520 51.505 52.037 -0.019 0.000 0.764 37 A CB 1.795 20.761 19.000 -0.057 0.000 1.230 37 A HN 0.754 nan 8.150 nan 0.000 0.448 38 S N 1.484 117.236 115.700 0.087 0.000 2.456 38 S HA 0.613 5.083 4.470 -0.000 0.000 0.316 38 S C -1.041 173.486 174.600 -0.121 0.000 1.089 38 S CA -0.379 57.895 58.200 0.125 0.000 1.101 38 S CB 0.585 64.013 63.200 0.380 0.000 0.995 38 S HN 0.839 nan 8.310 nan 0.000 0.468 39 V N 5.273 125.172 119.914 -0.025 0.000 2.409 39 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 39 V C 0.673 176.591 176.094 -0.295 0.000 1.017 39 V CA -0.781 61.392 62.300 -0.212 0.000 0.841 39 V CB 1.381 33.167 31.823 -0.062 0.000 1.003 39 V HN 0.992 nan 8.190 nan 0.000 0.426 40 T N 1.363 115.450 114.554 -0.780 0.000 2.828 40 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 40 T C 1.187 175.734 174.700 -0.254 0.000 1.019 40 T CA 0.527 62.087 62.100 -0.900 0.000 1.031 40 T CB 1.305 69.420 68.868 -1.255 0.000 1.001 40 T HN 2.038 nan 8.240 nan 0.000 0.531 41 G N 1.118 109.897 108.800 -0.036 0.000 2.321 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 41 G C 0.480 175.458 174.900 0.130 0.000 1.018 41 G CA 0.543 45.686 45.100 0.072 0.000 0.855 41 G HN 1.679 nan 8.290 nan 0.000 0.507 42 S N -0.720 115.107 115.700 0.212 0.000 2.573 42 S HA 0.403 4.873 4.470 -0.000 0.000 0.244 42 S C 1.904 176.732 174.600 0.380 0.000 0.984 42 S CA 0.707 59.073 58.200 0.277 0.000 1.001 42 S CB 0.568 63.923 63.200 0.258 0.000 0.788 42 S HN 1.171 nan 8.310 nan 0.000 0.456 43 S N 0.673 116.555 115.700 0.304 0.000 2.406 43 S HA 0.412 4.882 4.470 -0.000 0.000 0.228 43 S C 1.047 175.700 174.600 0.088 0.000 1.020 43 S CA 0.421 58.747 58.200 0.210 0.000 0.965 43 S CB -0.272 63.069 63.200 0.236 0.000 0.798 43 S HN 0.889 nan 8.310 nan 0.000 0.488 44 G N -1.780 107.128 108.800 0.179 0.000 2.559 44 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 44 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 44 G C -0.082 174.948 174.900 0.217 0.000 1.424 44 G CA -0.079 45.118 45.100 0.162 0.000 0.786 44 G HN 1.238 nan 8.290 nan 0.000 0.485 45 G N -0.783 108.144 108.800 0.211 0.000 2.481 45 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.230 45 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.230 45 G C 0.998 175.961 174.900 0.105 0.000 1.210 45 G CA 0.200 45.390 45.100 0.150 0.000 0.936 45 G HN 1.195 nan 8.290 nan 0.000 0.583 46 I N 1.960 122.540 120.570 0.018 0.000 2.127 46 I HA -0.085 4.085 4.170 -0.000 0.000 0.241 46 I C 3.251 179.271 176.117 -0.162 0.000 1.075 46 I CA 2.771 64.014 61.300 -0.095 0.000 1.334 46 I CB -2.284 35.649 38.000 -0.112 0.000 1.040 46 I HN 0.892 nan 8.210 nan 0.000 0.405 47 G N 0.851 109.601 108.800 -0.083 0.000 2.574 47 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 47 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 47 G C 1.636 176.526 174.900 -0.017 0.000 1.173 47 G CA 0.919 45.973 45.100 -0.077 0.000 0.772 47 G HN 0.586 nan 8.290 nan 0.000 0.585 48 W N 1.666 122.923 121.300 -0.071 0.000 2.354 48 W HA -0.071 4.589 4.660 -0.000 0.000 0.315 48 W C 2.645 179.108 176.519 -0.094 0.000 1.206 48 W CA 1.864 59.189 57.345 -0.035 0.000 1.290 48 W CB -0.328 29.145 29.460 0.023 0.000 1.152 48 W HN 0.339 nan 8.180 nan 0.000 0.489 49 A N 0.641 123.290 122.820 -0.284 0.000 1.908 49 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 49 A C 2.079 179.336 177.584 -0.545 0.000 1.181 49 A CA 2.454 54.233 52.037 -0.430 0.000 0.627 49 A CB -1.191 17.685 19.000 -0.206 0.000 0.818 49 A HN 0.195 nan 8.150 nan 0.000 0.445 50 V N -0.197 119.356 119.914 -0.602 0.000 2.295 50 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 50 V C 3.075 178.680 176.094 -0.814 0.000 1.049 50 V CA 1.958 63.752 62.300 -0.844 0.000 1.024 50 V CB -1.337 29.846 31.823 -1.066 0.000 0.648 50 V HN 0.626 nan 8.190 nan 0.000 0.447 51 A N -0.158 122.330 122.820 -0.553 0.000 1.908 51 A HA -0.317 4.002 4.320 -0.000 0.000 0.218 51 A C 2.272 179.587 177.584 -0.449 0.000 1.181 51 A CA 2.287 54.114 52.037 -0.350 0.000 0.627 51 A CB -0.546 18.364 19.000 -0.149 0.000 0.818 51 A HN 0.674 nan 8.150 nan 0.000 0.445 52 E N -0.304 119.439 120.200 -0.762 0.000 2.106 52 E HA -0.032 4.317 4.350 -0.000 0.000 0.192 52 E C 2.032 178.301 176.600 -0.551 0.000 0.984 52 E CA 1.033 56.981 56.400 -0.754 0.000 0.806 52 E CB -0.281 28.818 29.700 -1.001 0.000 0.750 52 E HN 0.517 nan 8.360 nan 0.000 0.458 53 A N 0.118 122.652 122.820 -0.477 0.000 1.930 53 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 53 A C 1.948 179.439 177.584 -0.156 0.000 1.175 53 A CA 1.117 52.961 52.037 -0.323 0.000 0.627 53 A CB -0.912 17.907 19.000 -0.303 0.000 0.815 53 A HN 0.511 nan 8.150 nan 0.000 0.443 54 Y N -0.483 119.684 120.300 -0.221 0.000 2.293 54 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 54 Y C 2.925 178.717 175.900 -0.180 0.000 1.137 54 Y CA 0.242 58.253 58.100 -0.147 0.000 1.202 54 Y CB -0.113 38.284 38.460 -0.105 0.000 0.990 54 Y HN 0.416 nan 8.280 nan 0.000 0.537 55 A N 0.449 123.191 122.820 -0.129 0.000 1.873 55 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 55 A C 1.998 179.340 177.584 -0.403 0.000 1.186 55 A CA 1.591 53.488 52.037 -0.234 0.000 0.616 55 A CB -0.716 18.103 19.000 -0.301 0.000 0.823 55 A HN 0.483 nan 8.150 nan 0.000 0.442 56 Q N -0.492 118.913 119.800 -0.659 0.000 2.135 56 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 56 Q C 2.216 178.123 176.000 -0.155 0.000 0.981 56 Q CA 1.481 56.989 55.803 -0.493 0.000 0.856 56 Q CB -0.419 28.074 28.738 -0.408 0.000 0.902 56 Q HN 0.685 nan 8.270 nan 0.000 0.425 57 A N -0.055 122.716 122.820 -0.082 0.000 2.119 57 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 57 A C 1.575 179.167 177.584 0.013 0.000 1.153 57 A CA 1.106 53.149 52.037 0.010 0.000 0.692 57 A CB -0.156 18.889 19.000 0.076 0.000 0.799 57 A HN 0.499 nan 8.150 nan 0.000 0.458 58 G N -2.841 105.958 108.800 -0.001 0.000 2.148 58 G HA2 0.256 4.216 3.960 -0.000 0.000 0.157 58 G HA3 0.256 4.216 3.960 -0.000 0.000 0.157 58 G C 0.148 175.073 174.900 0.043 0.000 1.012 58 G CA 0.048 45.166 45.100 0.030 0.000 0.677 58 G HN 1.429 nan 8.290 nan 0.000 0.506 59 A N 0.311 123.148 122.820 0.029 0.000 2.306 59 A HA 0.660 4.980 4.320 -0.000 0.000 0.314 59 A C 0.039 177.673 177.584 0.083 0.000 1.164 59 A CA -0.404 51.653 52.037 0.034 0.000 0.822 59 A CB 0.690 19.671 19.000 -0.033 0.000 1.130 59 A HN 0.177 nan 8.150 nan 0.000 0.496 60 D N 0.854 121.328 120.400 0.123 0.000 2.414 60 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 60 D C -0.524 175.794 176.300 0.030 0.000 1.129 60 D CA 0.561 54.680 54.000 0.198 0.000 0.885 60 D CB 1.326 42.348 40.800 0.369 0.000 1.198 60 D HN 0.121 nan 8.370 nan 0.000 0.437 61 V N 1.407 121.372 119.914 0.084 0.000 2.443 61 V HA 0.452 4.572 4.120 -0.000 0.000 0.293 61 V C 0.003 176.142 176.094 0.073 0.000 1.021 61 V CA -0.926 61.400 62.300 0.042 0.000 0.848 61 V CB 1.702 33.594 31.823 0.114 0.000 0.998 61 V HN 0.651 nan 8.190 nan 0.000 0.424 62 A N 7.153 129.943 122.820 -0.050 0.000 2.774 62 A HA 0.598 4.918 4.320 -0.000 0.000 0.326 62 A C 0.224 177.996 177.584 0.314 0.000 1.478 62 A CA -0.442 51.677 52.037 0.137 0.000 1.099 62 A CB -0.243 18.665 19.000 -0.154 0.000 1.148 62 A HN 0.822 nan 8.150 nan 0.000 0.519 63 I N -1.781 119.031 120.570 0.403 0.000 2.882 63 I HA 0.468 4.638 4.170 -0.000 0.000 0.286 63 I C -0.825 175.619 176.117 0.545 0.000 1.139 63 I CA -0.290 61.299 61.300 0.482 0.000 1.379 63 I CB 0.335 38.602 38.000 0.444 0.000 1.410 63 I HN 0.529 nan 8.210 nan 0.000 0.594 64 W N 4.654 126.095 121.300 0.235 0.000 2.706 64 W HA 0.680 5.340 4.660 -0.000 0.000 0.346 64 W C -0.527 176.147 176.519 0.260 0.000 1.071 64 W CA -0.317 57.142 57.345 0.191 0.000 1.206 64 W CB 0.959 30.477 29.460 0.096 0.000 1.413 64 W HN 0.615 nan 8.180 nan 0.000 0.542 65 Y N -0.230 120.278 120.300 0.347 0.000 2.705 65 Y HA 0.601 5.151 4.550 -0.000 0.000 0.332 65 Y C -0.278 175.732 175.900 0.183 0.000 1.221 65 Y CA -1.228 57.010 58.100 0.230 0.000 1.059 65 Y CB 1.118 39.677 38.460 0.165 0.000 1.298 65 Y HN 0.379 nan 8.280 nan 0.000 0.459 66 N N -0.693 118.196 118.700 0.315 0.000 2.995 66 N HA 0.103 4.843 4.740 -0.000 0.000 0.254 66 N C 1.041 176.667 175.510 0.194 0.000 0.967 66 N CA 1.385 54.538 53.050 0.172 0.000 1.054 66 N CB 0.372 38.928 38.487 0.115 0.000 1.615 66 N HN 0.631 nan 8.380 nan 0.000 0.766 67 S N 0.010 115.719 115.700 0.016 0.000 2.317 67 S HA 0.057 4.527 4.470 -0.000 0.000 0.212 67 S C -0.132 174.369 174.600 -0.164 0.000 1.030 67 S CA 0.628 58.709 58.200 -0.198 0.000 0.970 67 S CB -0.492 62.368 63.200 -0.566 0.000 0.928 67 S HN 0.438 nan 8.310 nan 0.000 0.451 68 H N 2.258 121.396 119.070 0.113 0.000 2.594 68 H HA 0.361 4.917 4.556 -0.000 0.000 0.304 68 H C -2.691 172.509 175.328 -0.212 0.000 1.068 68 H CA -2.751 53.286 56.048 -0.018 0.000 1.308 68 H CB -0.463 29.283 29.762 -0.027 0.000 1.409 68 H HN 0.239 nan 8.280 nan 0.000 0.460 69 P HA 0.007 nan 4.420 nan 0.000 0.265 69 P C 0.154 177.045 177.300 -0.682 0.000 1.187 69 P CA -0.046 62.493 63.100 -0.935 0.000 0.766 69 P CB 0.794 32.238 31.700 -0.427 0.000 0.820 70 A N 1.841 124.159 122.820 -0.836 0.000 2.610 70 A HA 0.170 4.490 4.320 -0.000 0.000 0.291 70 A C 1.085 178.627 177.584 -0.070 0.000 1.116 70 A CA -0.145 51.743 52.037 -0.250 0.000 0.963 70 A CB -0.394 18.609 19.000 0.005 0.000 1.220 70 A HN 0.336 nan 8.150 nan 0.000 0.530 71 D N 0.588 120.921 120.400 -0.112 0.000 2.178 71 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 71 D C 1.652 177.968 176.300 0.026 0.000 0.980 71 D CA 1.444 55.444 54.000 -0.001 0.000 0.842 71 D CB 0.109 40.898 40.800 -0.019 0.000 0.948 71 D HN 0.630 nan 8.370 nan 0.000 0.472 72 E N 0.217 120.409 120.200 -0.014 0.000 2.216 72 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 72 E C 1.744 178.385 176.600 0.069 0.000 0.988 72 E CA 0.521 56.926 56.400 0.008 0.000 0.834 72 E CB 0.176 29.849 29.700 -0.046 0.000 0.772 72 E HN 0.209 nan 8.360 nan 0.000 0.479 73 K N 0.835 121.267 120.400 0.053 0.000 2.031 73 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 73 K C 2.185 178.998 176.600 0.356 0.000 1.049 73 K CA 0.957 57.332 56.287 0.147 0.000 0.939 73 K CB -0.334 32.144 32.500 -0.037 0.000 0.717 73 K HN 0.037 nan 8.250 nan 0.000 0.438 74 A N 1.996 124.981 122.820 0.276 0.000 1.865 74 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 74 A C 2.212 179.934 177.584 0.230 0.000 1.191 74 A CA 1.629 53.830 52.037 0.274 0.000 0.623 74 A CB -0.452 18.686 19.000 0.230 0.000 0.826 74 A HN 0.295 nan 8.150 nan 0.000 0.444 75 E N -0.681 119.628 120.200 0.181 0.000 2.058 75 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 75 E C 1.901 178.615 176.600 0.191 0.000 0.997 75 E CA 1.812 58.301 56.400 0.148 0.000 0.801 75 E CB -0.410 29.352 29.700 0.102 0.000 0.746 75 E HN 0.786 nan 8.360 nan 0.000 0.450 76 H N 0.208 119.355 119.070 0.128 0.000 2.426 76 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 76 H C 1.878 177.321 175.328 0.191 0.000 1.107 76 H CA 1.435 57.569 56.048 0.144 0.000 1.298 76 H CB -0.183 29.687 29.762 0.181 0.000 1.377 76 H HN 0.088 nan 8.280 nan 0.000 0.519 77 L N 0.419 121.725 121.223 0.137 0.000 2.072 77 L HA -0.085 4.254 4.340 -0.000 0.000 0.205 77 L C 2.554 179.517 176.870 0.155 0.000 1.079 77 L CA 1.546 56.477 54.840 0.152 0.000 0.752 77 L CB -0.893 41.291 42.059 0.208 0.000 0.906 77 L HN 0.387 nan 8.230 nan 0.000 0.436 78 Q N -0.794 119.083 119.800 0.129 0.000 2.046 78 Q HA -0.250 4.090 4.340 -0.000 0.000 0.200 78 Q C 2.232 178.253 176.000 0.035 0.000 0.975 78 Q CA 1.575 57.425 55.803 0.078 0.000 0.836 78 Q CB -0.102 28.674 28.738 0.065 0.000 0.896 78 Q HN 0.394 nan 8.270 nan 0.000 0.428 79 K N -0.048 120.377 120.400 0.040 0.000 2.026 79 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 79 K C 1.850 178.418 176.600 -0.054 0.000 1.048 79 K CA 1.724 58.022 56.287 0.017 0.000 0.929 79 K CB 0.100 32.641 32.500 0.068 0.000 0.713 79 K HN 0.111 nan 8.250 nan 0.000 0.439 80 T N -0.820 113.639 114.554 -0.158 0.000 2.937 80 T HA -0.025 4.325 4.350 -0.000 0.000 0.260 80 T C 1.007 175.366 174.700 -0.569 0.000 1.051 80 T CA 0.993 62.827 62.100 -0.444 0.000 1.141 80 T CB -0.092 68.310 68.868 -0.775 0.000 0.879 80 T HN 0.298 nan 8.240 nan 0.000 0.459 81 Y N 0.153 120.440 120.300 -0.021 0.000 2.453 81 Y HA 0.448 4.998 4.550 -0.000 0.000 0.247 81 Y C 1.579 177.476 175.900 -0.004 0.000 1.124 81 Y CA -0.423 57.669 58.100 -0.014 0.000 1.243 81 Y CB 0.593 39.037 38.460 -0.027 0.000 1.213 81 Y HN 0.238 nan 8.280 nan 0.000 0.523 82 G N 1.712 110.563 108.800 0.085 0.000 2.353 82 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.294 82 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.294 82 G C -0.818 174.093 174.900 0.020 0.000 1.077 82 G CA 0.384 45.502 45.100 0.029 0.000 1.098 82 G HN 0.243 nan 8.290 nan 0.000 0.511 83 V N 0.696 120.625 119.914 0.026 0.000 2.932 83 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 83 V C 0.149 176.280 176.094 0.061 0.000 1.147 83 V CA -1.276 61.059 62.300 0.057 0.000 0.951 83 V CB 1.648 33.556 31.823 0.141 0.000 1.031 83 V HN 0.559 nan 8.190 nan 0.000 0.426 84 H N 2.712 121.896 119.070 0.190 0.000 2.928 84 H HA 0.570 5.126 4.556 -0.000 0.000 0.338 84 H C 0.234 175.785 175.328 0.372 0.000 1.047 84 H CA 1.037 57.221 56.048 0.225 0.000 1.435 84 H CB 0.822 30.693 29.762 0.182 0.000 1.428 84 H HN 0.603 nan 8.280 nan 0.000 0.590 85 S N 2.149 118.107 115.700 0.430 0.000 2.562 85 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 85 S C -1.384 173.445 174.600 0.382 0.000 1.160 85 S CA -1.019 57.452 58.200 0.453 0.000 0.933 85 S CB 0.826 64.212 63.200 0.310 0.000 1.100 85 S HN 0.688 nan 8.310 nan 0.000 0.468 86 K N 2.538 123.227 120.400 0.482 0.000 2.469 86 K HA 0.794 5.114 4.320 -0.000 0.000 0.254 86 K C -1.126 175.614 176.600 0.233 0.000 0.939 86 K CA -0.758 55.680 56.287 0.252 0.000 0.812 86 K CB 1.936 34.506 32.500 0.116 0.000 1.301 86 K HN 0.721 nan 8.250 nan 0.000 0.433 87 A N 2.638 125.500 122.820 0.069 0.000 2.312 87 A HA 0.630 4.950 4.320 -0.000 0.000 0.326 87 A C -1.643 175.901 177.584 -0.068 0.000 1.172 87 A CA -0.383 51.778 52.037 0.206 0.000 0.821 87 A CB 0.302 19.505 19.000 0.338 0.000 1.166 87 A HN 0.604 nan 8.150 nan 0.000 0.493 88 Y N 0.357 120.673 120.300 0.025 0.000 2.462 88 Y HA 0.526 5.076 4.550 0.000 0.000 0.346 88 Y C 0.213 175.720 175.900 -0.654 0.000 0.976 88 Y CA -0.600 57.336 58.100 -0.274 0.000 1.044 88 Y CB 2.268 40.466 38.460 -0.436 0.000 1.230 88 Y HN 0.706 nan 8.280 nan 0.000 0.455 89 K N 2.239 122.332 120.400 -0.512 0.000 2.185 89 K HA 0.765 5.085 4.320 -0.000 0.000 0.269 89 K C -1.584 174.856 176.600 -0.267 0.000 0.987 89 K CA -0.365 55.526 56.287 -0.659 0.000 0.865 89 K CB 1.149 33.352 32.500 -0.495 0.000 1.090 89 K HN 0.785 nan 8.250 nan 0.000 0.450 90 C N 3.896 123.112 119.300 -0.140 0.000 3.113 90 C HA 0.367 4.827 4.460 -0.000 0.000 0.376 90 C C -1.549 173.514 174.990 0.122 0.000 1.077 90 C CA -0.981 58.050 59.018 0.023 0.000 1.253 90 C CB 1.197 28.984 27.740 0.078 0.000 1.637 90 C HN 0.992 nan 8.230 nan 0.000 0.535 91 N N 3.704 122.471 118.700 0.111 0.000 2.439 91 N HA 0.180 4.920 4.740 -0.000 0.000 0.243 91 N C 0.778 176.401 175.510 0.188 0.000 1.088 91 N CA -0.244 52.886 53.050 0.133 0.000 0.940 91 N CB 0.599 39.144 38.487 0.096 0.000 1.180 91 N HN 0.765 nan 8.380 nan 0.000 0.505 92 I N 2.548 123.249 120.570 0.218 0.000 2.315 92 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 92 I C 1.617 177.883 176.117 0.248 0.000 1.125 92 I CA 1.442 62.882 61.300 0.234 0.000 1.392 92 I CB 0.087 38.169 38.000 0.137 0.000 1.065 92 I HN 0.463 nan 8.210 nan 0.000 0.424 93 S N -0.715 115.109 115.700 0.207 0.000 2.515 93 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 93 S C 0.645 175.412 174.600 0.278 0.000 0.987 93 S CA 0.508 58.852 58.200 0.239 0.000 0.936 93 S CB -0.448 62.847 63.200 0.157 0.000 0.766 93 S HN 0.513 nan 8.310 nan 0.000 0.528 94 D N 1.267 121.774 120.400 0.178 0.000 2.373 94 D HA 0.249 4.889 4.640 -0.000 0.000 0.227 94 D C -1.548 174.702 176.300 -0.082 0.000 1.091 94 D CA -2.444 51.582 54.000 0.042 0.000 0.840 94 D CB 1.352 42.172 40.800 0.033 0.000 1.060 94 D HN -0.060 nan 8.370 nan 0.000 0.502 95 P HA -0.184 nan 4.420 nan 0.000 0.218 95 P C 0.986 178.119 177.300 -0.278 0.000 1.148 95 P CA 0.961 63.642 63.100 -0.697 0.000 0.822 95 P CB 0.507 31.605 31.700 -1.003 0.000 0.784 96 K N -0.143 120.151 120.400 -0.178 0.000 2.031 96 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 96 K C 2.467 179.036 176.600 -0.051 0.000 1.049 96 K CA 1.330 57.558 56.287 -0.097 0.000 0.939 96 K CB -1.044 31.413 32.500 -0.072 0.000 0.717 96 K HN -0.034 nan 8.250 nan 0.000 0.438 97 S N -0.023 115.662 115.700 -0.025 0.000 2.382 97 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 97 S C 1.941 176.560 174.600 0.031 0.000 1.027 97 S CA 1.129 59.333 58.200 0.006 0.000 0.991 97 S CB -0.232 62.987 63.200 0.032 0.000 0.823 97 S HN 0.021 nan 8.310 nan 0.000 0.469 98 V N 1.641 121.603 119.914 0.080 0.000 2.255 98 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 98 V C 2.448 178.590 176.094 0.080 0.000 1.051 98 V CA 2.232 64.634 62.300 0.171 0.000 1.018 98 V CB -0.672 31.289 31.823 0.230 0.000 0.641 98 V HN 0.548 nan 8.190 nan 0.000 0.445 99 E N 0.163 120.369 120.200 0.011 0.000 2.049 99 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 99 E C 2.155 178.739 176.600 -0.027 0.000 1.007 99 E CA 2.063 58.455 56.400 -0.014 0.000 0.809 99 E CB -0.165 29.512 29.700 -0.038 0.000 0.749 99 E HN 0.717 nan 8.360 nan 0.000 0.450 100 E N -0.517 119.664 120.200 -0.032 0.000 2.047 100 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 100 E C 2.209 178.772 176.600 -0.062 0.000 0.987 100 E CA 1.628 58.006 56.400 -0.037 0.000 0.799 100 E CB -0.078 29.605 29.700 -0.028 0.000 0.752 100 E HN 0.308 nan 8.360 nan 0.000 0.449 101 T N 1.922 116.415 114.554 -0.103 0.000 2.684 101 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 101 T C 1.901 176.428 174.700 -0.289 0.000 1.036 101 T CA 0.973 62.926 62.100 -0.243 0.000 1.148 101 T CB -0.120 68.484 68.868 -0.440 0.000 0.863 101 T HN 0.070 nan 8.240 nan 0.000 0.436 102 I N 1.546 122.030 120.570 -0.143 0.000 2.226 102 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 102 I C 2.662 178.721 176.117 -0.096 0.000 1.100 102 I CA 1.202 62.449 61.300 -0.089 0.000 1.374 102 I CB -1.532 36.441 38.000 -0.045 0.000 1.057 102 I HN 0.186 nan 8.210 nan 0.000 0.413 103 S N 0.282 115.938 115.700 -0.073 0.000 2.370 103 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 103 S C 1.930 176.514 174.600 -0.026 0.000 1.033 103 S CA 1.444 59.615 58.200 -0.048 0.000 1.011 103 S CB -0.203 62.975 63.200 -0.036 0.000 0.852 103 S HN 0.402 nan 8.310 nan 0.000 0.457 104 Q N 1.435 121.217 119.800 -0.030 0.000 2.046 104 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 104 Q C 2.088 178.131 176.000 0.072 0.000 0.975 104 Q CA 1.662 57.489 55.803 0.041 0.000 0.836 104 Q CB -0.390 28.416 28.738 0.114 0.000 0.896 104 Q HN 0.581 nan 8.270 nan 0.000 0.428 105 Q N -0.256 119.494 119.800 -0.084 0.000 2.124 105 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 105 Q C 1.975 178.100 176.000 0.209 0.000 0.977 105 Q CA 1.418 57.237 55.803 0.026 0.000 0.850 105 Q CB -0.134 28.437 28.738 -0.279 0.000 0.901 105 Q HN 0.509 nan 8.270 nan 0.000 0.429 106 E N 1.116 121.360 120.200 0.073 0.000 2.077 106 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 106 E C 1.635 178.287 176.600 0.088 0.000 0.989 106 E CA 1.078 57.523 56.400 0.074 0.000 0.800 106 E CB 0.197 29.901 29.700 0.006 0.000 0.746 106 E HN 0.205 nan 8.360 nan 0.000 0.452 107 K N 0.284 120.723 120.400 0.065 0.000 2.025 107 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 107 K C 1.831 178.448 176.600 0.028 0.000 1.049 107 K CA 1.639 57.949 56.287 0.039 0.000 0.933 107 K CB 0.024 32.539 32.500 0.026 0.000 0.714 107 K HN 0.092 nan 8.250 nan 0.000 0.438 108 D N -0.148 120.281 120.400 0.049 0.000 2.144 108 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 108 D C 1.370 177.504 176.300 -0.276 0.000 0.984 108 D CA 1.275 55.206 54.000 -0.115 0.000 0.834 108 D CB -0.053 40.678 40.800 -0.115 0.000 0.955 108 D HN 0.162 nan 8.370 nan 0.000 0.465 109 F N -1.231 118.738 119.950 0.032 0.000 2.717 109 F HA 0.321 4.848 4.527 -0.000 0.000 0.295 109 F C 2.087 177.881 175.800 -0.010 0.000 1.117 109 F CA 0.430 58.436 58.000 0.010 0.000 1.361 109 F CB 0.720 39.747 39.000 0.045 0.000 1.112 109 F HN 0.084 nan 8.300 nan 0.000 0.594 110 G N -0.111 108.776 108.800 0.145 0.000 2.284 110 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.230 110 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.230 110 G C 0.480 175.427 174.900 0.078 0.000 1.021 110 G CA 0.349 45.495 45.100 0.077 0.000 0.619 110 G HN 0.517 nan 8.290 nan 0.000 0.510 111 T N -0.767 113.857 114.554 0.117 0.000 2.770 111 T HA 0.539 4.889 4.350 -0.000 0.000 0.323 111 T C -2.072 172.688 174.700 0.101 0.000 1.683 111 T CA -0.134 62.020 62.100 0.089 0.000 1.024 111 T CB 1.141 70.051 68.868 0.070 0.000 1.557 111 T HN 0.810 nan 8.240 nan 0.000 0.494 112 I N 3.074 123.709 120.570 0.109 0.000 2.418 112 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 112 I C 0.116 176.411 176.117 0.297 0.000 1.008 112 I CA -0.336 61.053 61.300 0.148 0.000 1.104 112 I CB 1.941 40.016 38.000 0.125 0.000 1.264 112 I HN 0.668 nan 8.210 nan 0.000 0.438 113 D N 3.484 124.004 120.400 0.200 0.000 2.277 113 D HA 0.110 4.750 4.640 -0.000 0.000 0.209 113 D C -0.121 176.280 176.300 0.169 0.000 0.970 113 D CA 0.932 55.012 54.000 0.133 0.000 0.874 113 D CB 0.534 41.339 40.800 0.009 0.000 0.982 113 D HN 0.162 nan 8.370 nan 0.000 0.504 114 V N 0.595 120.651 119.914 0.236 0.000 2.760 114 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 114 V C -1.432 174.896 176.094 0.391 0.000 1.077 114 V CA -1.035 61.409 62.300 0.239 0.000 0.910 114 V CB 2.453 34.240 31.823 -0.059 0.000 1.008 114 V HN -0.046 nan 8.190 nan 0.000 0.424 115 F N 4.124 124.258 119.950 0.307 0.000 2.540 115 F HA 0.787 5.314 4.527 -0.000 0.000 0.317 115 F C -0.689 175.214 175.800 0.172 0.000 1.104 115 F CA -0.574 57.541 58.000 0.192 0.000 0.913 115 F CB 2.035 41.098 39.000 0.105 0.000 1.170 115 F HN 0.249 nan 8.300 nan 0.000 0.450 116 V N 5.543 125.176 119.914 -0.470 0.000 2.325 116 V HA 0.543 4.663 4.120 -0.000 0.000 0.280 116 V C -0.168 175.628 176.094 -0.497 0.000 1.016 116 V CA -0.845 61.309 62.300 -0.243 0.000 0.818 116 V CB 1.094 32.917 31.823 0.000 0.000 1.019 116 V HN 0.925 nan 8.190 nan 0.000 0.434 117 A N 3.734 126.421 122.820 -0.222 0.000 2.437 117 A HA 0.431 4.751 4.320 -0.000 0.000 0.303 117 A C 0.711 178.214 177.584 -0.135 0.000 1.324 117 A CA -0.244 51.688 52.037 -0.175 0.000 0.983 117 A CB -0.233 18.804 19.000 0.062 0.000 1.142 117 A HN 0.741 nan 8.150 nan 0.000 0.541 118 N N 2.312 120.890 118.700 -0.203 0.000 2.251 118 N HA 0.116 4.856 4.740 -0.000 0.000 0.217 118 N C 1.568 177.001 175.510 -0.129 0.000 1.124 118 N CA 0.691 53.660 53.050 -0.135 0.000 0.843 118 N CB 0.732 39.132 38.487 -0.145 0.000 1.024 118 N HN 0.732 nan 8.380 nan 0.000 0.501 119 A N 0.649 123.391 122.820 -0.130 0.000 1.927 119 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 119 A C 2.186 179.698 177.584 -0.120 0.000 1.185 119 A CA 2.117 54.090 52.037 -0.107 0.000 0.639 119 A CB -0.937 18.012 19.000 -0.084 0.000 0.820 119 A HN 0.335 nan 8.150 nan 0.000 0.451 120 G N -1.135 107.590 108.800 -0.124 0.000 2.598 120 G HA2 0.110 4.070 3.960 -0.000 0.000 0.215 120 G HA3 0.110 4.070 3.960 -0.000 0.000 0.215 120 G C 1.139 175.902 174.900 -0.228 0.000 1.131 120 G CA 1.357 46.364 45.100 -0.154 0.000 0.785 120 G HN 1.135 nan 8.290 nan 0.000 0.539 121 V N -2.900 116.896 119.914 -0.198 0.000 3.477 121 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 121 V C 0.502 176.471 176.094 -0.207 0.000 1.433 121 V CA -0.037 62.136 62.300 -0.213 0.000 1.052 121 V CB 0.002 31.748 31.823 -0.128 0.000 0.895 121 V HN -0.015 nan 8.190 nan 0.000 0.438 122 T N 0.575 115.018 114.554 -0.185 0.000 2.875 122 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 122 T C -0.929 173.692 174.700 -0.132 0.000 0.995 122 T CA -0.022 62.028 62.100 -0.084 0.000 1.060 122 T CB 1.148 70.009 68.868 -0.012 0.000 0.967 122 T HN 0.505 nan 8.240 nan 0.000 0.476 123 W N 2.124 123.470 121.300 0.077 0.000 2.247 123 W HA 0.372 5.032 4.660 -0.000 0.000 0.394 123 W C 1.279 177.842 176.519 0.074 0.000 0.939 123 W CA -0.373 57.020 57.345 0.080 0.000 1.548 123 W CB 0.559 30.075 29.460 0.092 0.000 1.610 123 W HN 0.707 nan 8.180 nan 0.000 0.336 124 T N 0.507 115.242 114.554 0.301 0.000 2.993 124 T HA -0.016 4.334 4.350 -0.000 0.000 0.260 124 T C 0.974 175.810 174.700 0.227 0.000 0.939 124 T CA -0.055 62.182 62.100 0.228 0.000 0.886 124 T CB 0.183 69.143 68.868 0.154 0.000 1.209 124 T HN 0.390 nan 8.240 nan 0.000 0.518 129 I N 2.392 122.957 120.570 -0.008 0.000 3.398 129 I HA -0.182 3.988 4.170 -0.000 0.000 0.341 129 I C 0.368 176.493 176.117 0.014 0.000 1.242 129 I CA 1.067 62.367 61.300 -0.002 0.000 1.442 129 I CB -0.708 37.290 38.000 -0.002 0.000 1.342 129 I HN 0.356 nan 8.210 nan 0.000 0.488 130 D N 6.469 126.880 120.400 0.018 0.000 2.302 130 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 130 D C 1.376 177.693 176.300 0.028 0.000 1.094 130 D CA -0.432 53.587 54.000 0.031 0.000 0.897 130 D CB 2.002 42.823 40.800 0.034 0.000 1.200 130 D HN 0.223 nan 8.370 nan 0.000 0.429 131 V N 1.651 121.589 119.914 0.040 0.000 2.261 131 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 131 V C 0.703 176.818 176.094 0.035 0.000 1.047 131 V CA 1.796 64.121 62.300 0.041 0.000 1.015 131 V CB -0.597 31.260 31.823 0.056 0.000 0.642 131 V HN 0.688 nan 8.190 nan 0.000 0.446 132 D N -2.303 118.121 120.400 0.039 0.000 2.825 132 D HA 0.141 4.781 4.640 -0.000 0.000 0.327 132 D C 0.363 176.639 176.300 -0.041 0.000 1.277 132 D CA -0.109 53.886 54.000 -0.008 0.000 0.950 132 D CB -0.055 40.746 40.800 0.002 0.000 1.438 132 D HN 0.142 nan 8.370 nan 0.000 0.526 133 N N -1.020 117.579 118.700 -0.169 0.000 2.244 133 N HA -0.210 4.530 4.740 -0.000 0.000 0.183 133 N C 1.196 176.650 175.510 -0.094 0.000 1.016 133 N CA 1.115 54.064 53.050 -0.169 0.000 0.866 133 N CB -0.621 37.707 38.487 -0.266 0.000 0.980 133 N HN 0.322 nan 8.380 nan 0.000 0.430 134 Y N 0.433 120.762 120.300 0.047 0.000 2.224 134 Y HA -0.076 4.473 4.550 -0.000 0.000 0.289 134 Y C 2.061 178.030 175.900 0.115 0.000 1.146 134 Y CA 1.014 59.148 58.100 0.056 0.000 1.182 134 Y CB -0.864 37.603 38.460 0.013 0.000 0.983 134 Y HN 0.159 nan 8.280 nan 0.000 0.524 135 D N -0.643 119.893 120.400 0.226 0.000 2.117 135 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 135 D C 2.184 178.563 176.300 0.132 0.000 0.982 135 D CA 1.538 55.635 54.000 0.162 0.000 0.828 135 D CB -0.008 40.861 40.800 0.115 0.000 0.967 135 D HN 0.124 nan 8.370 nan 0.000 0.464 136 S N -0.270 115.494 115.700 0.107 0.000 2.368 136 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 136 S C 1.656 176.290 174.600 0.056 0.000 1.030 136 S CA 0.693 58.929 58.200 0.059 0.000 0.999 136 S CB -0.472 62.746 63.200 0.030 0.000 0.844 136 S HN 0.473 nan 8.310 nan 0.000 0.459 137 W N 2.906 124.181 121.300 -0.042 0.000 2.333 137 W HA -0.188 4.472 4.660 -0.000 0.000 0.316 137 W C 1.574 178.081 176.519 -0.020 0.000 1.215 137 W CA 1.744 59.064 57.345 -0.041 0.000 1.278 137 W CB -0.849 28.614 29.460 0.007 0.000 1.154 137 W HN 0.288 nan 8.180 nan 0.000 0.486 138 N N 0.527 119.399 118.700 0.287 0.000 2.205 138 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 138 N C 1.719 177.261 175.510 0.053 0.000 1.015 138 N CA 1.818 54.976 53.050 0.181 0.000 0.862 138 N CB -0.645 37.958 38.487 0.192 0.000 0.986 138 N HN 0.208 nan 8.380 nan 0.000 0.429 139 K N 0.355 120.776 120.400 0.036 0.000 2.031 139 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 139 K C 1.862 178.436 176.600 -0.042 0.000 1.049 139 K CA 0.722 57.021 56.287 0.019 0.000 0.939 139 K CB -0.062 32.464 32.500 0.042 0.000 0.717 139 K HN 0.081 nan 8.250 nan 0.000 0.438 140 I N 1.316 121.804 120.570 -0.137 0.000 2.179 140 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 140 I C 1.993 177.966 176.117 -0.239 0.000 1.088 140 I CA 0.784 61.947 61.300 -0.228 0.000 1.357 140 I CB -0.221 37.506 38.000 -0.455 0.000 1.051 140 I HN 0.180 nan 8.210 nan 0.000 0.409 141 I N 0.355 120.734 120.570 -0.319 0.000 2.179 141 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 141 I C 2.699 178.740 176.117 -0.126 0.000 1.088 141 I CA 1.492 62.635 61.300 -0.261 0.000 1.357 141 I CB -1.545 36.298 38.000 -0.261 0.000 1.051 141 I HN 0.157 nan 8.210 nan 0.000 0.409 142 S N 0.627 116.290 115.700 -0.061 0.000 2.370 142 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 142 S C 2.195 176.789 174.600 -0.011 0.000 1.033 142 S CA 1.333 59.534 58.200 0.001 0.000 1.011 142 S CB -0.289 62.947 63.200 0.060 0.000 0.852 142 S HN 0.263 nan 8.310 nan 0.000 0.457 143 V N 1.762 121.665 119.914 -0.020 0.000 2.278 143 V HA -0.071 4.049 4.120 -0.000 0.000 0.238 143 V C 1.864 177.926 176.094 -0.054 0.000 1.039 143 V CA 1.666 63.960 62.300 -0.011 0.000 1.017 143 V CB -0.728 31.100 31.823 0.007 0.000 0.657 143 V HN 0.288 nan 8.190 nan 0.000 0.462 144 D N -0.537 119.818 120.400 -0.075 0.000 2.264 144 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 144 D C 1.494 177.737 176.300 -0.095 0.000 0.966 144 D CA 0.948 54.898 54.000 -0.084 0.000 0.864 144 D CB 0.227 40.980 40.800 -0.080 0.000 0.933 144 D HN 0.329 nan 8.370 nan 0.000 0.499 145 L N -0.434 120.721 121.223 -0.113 0.000 2.777 145 L HA 0.226 4.566 4.340 -0.000 0.000 0.172 145 L C 1.227 178.012 176.870 -0.142 0.000 1.179 145 L CA 0.669 55.443 54.840 -0.111 0.000 0.859 145 L CB -0.585 41.404 42.059 -0.117 0.000 1.269 145 L HN -0.253 nan 8.230 nan 0.000 0.511 146 N N 0.705 119.285 118.700 -0.199 0.000 2.149 146 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 146 N C 1.697 176.738 175.510 -0.782 0.000 1.019 146 N CA 1.468 54.261 53.050 -0.429 0.000 0.857 146 N CB -0.857 37.451 38.487 -0.299 0.000 0.997 146 N HN 0.563 nan 8.380 nan 0.000 0.426 147 G N 0.723 109.314 108.800 -0.348 0.000 2.421 147 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 147 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 147 G C 1.671 176.509 174.900 -0.103 0.000 1.171 147 G CA 0.859 45.873 45.100 -0.144 0.000 0.775 147 G HN 0.205 nan 8.290 nan 0.000 0.543 148 V N 0.073 119.934 119.914 -0.088 0.000 2.332 148 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 148 V C 2.299 178.391 176.094 -0.003 0.000 1.055 148 V CA 1.910 64.195 62.300 -0.024 0.000 1.038 148 V CB -0.725 31.084 31.823 -0.024 0.000 0.651 148 V HN 0.491 nan 8.190 nan 0.000 0.450 149 Y N 0.477 120.668 120.300 -0.182 0.000 2.097 149 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 149 Y C 2.414 178.319 175.900 0.009 0.000 1.152 149 Y CA 1.588 59.611 58.100 -0.127 0.000 1.136 149 Y CB -0.892 37.445 38.460 -0.205 0.000 0.975 149 Y HN 0.363 nan 8.280 nan 0.000 0.498 150 Y N -1.304 118.902 120.300 -0.156 0.000 2.165 150 Y HA -0.332 4.218 4.550 -0.000 0.000 0.286 150 Y C 2.925 178.728 175.900 -0.162 0.000 1.155 150 Y CA 0.794 58.752 58.100 -0.236 0.000 1.164 150 Y CB -1.042 37.385 38.460 -0.054 0.000 0.978 150 Y HN 0.194 nan 8.280 nan 0.000 0.513 151 C N 0.052 119.381 119.300 0.049 0.000 2.393 151 C HA -0.261 4.199 4.460 -0.000 0.000 0.276 151 C C 3.123 177.987 174.990 -0.209 0.000 1.215 151 C CA 1.688 60.671 59.018 -0.058 0.000 1.743 151 C CB -1.337 26.433 27.740 0.049 0.000 2.044 151 C HN 0.735 nan 8.230 nan 0.000 0.464 152 S N 0.047 115.698 115.700 -0.080 0.000 2.353 152 S HA -0.305 4.165 4.470 -0.000 0.000 0.222 152 S C 1.634 176.332 174.600 0.164 0.000 1.035 152 S CA 2.063 60.321 58.200 0.098 0.000 1.025 152 S CB -1.158 62.111 63.200 0.114 0.000 0.902 152 S HN 0.797 nan 8.310 nan 0.000 0.440 153 H N 2.462 121.469 119.070 -0.106 0.000 2.321 153 H HA -0.080 4.476 4.556 -0.000 0.000 0.295 153 H C 2.090 177.332 175.328 -0.142 0.000 1.102 153 H CA 2.343 58.320 56.048 -0.118 0.000 1.266 153 H CB -0.304 29.270 29.762 -0.314 0.000 1.363 153 H HN 0.415 nan 8.280 nan 0.000 0.492 154 N N -0.134 118.535 118.700 -0.052 0.000 2.300 154 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 154 N C 1.781 177.103 175.510 -0.313 0.000 1.016 154 N CA 0.769 53.739 53.050 -0.132 0.000 0.876 154 N CB 0.207 38.653 38.487 -0.068 0.000 0.979 154 N HN 0.390 nan 8.380 nan 0.000 0.432 155 I N 0.970 121.267 120.570 -0.454 0.000 2.617 155 I HA -0.037 4.133 4.170 -0.000 0.000 0.256 155 I C 2.185 177.806 176.117 -0.826 0.000 1.167 155 I CA 0.557 61.413 61.300 -0.740 0.000 1.469 155 I CB -0.943 36.418 38.000 -1.065 0.000 1.098 155 I HN 0.022 nan 8.210 nan 0.000 0.436 156 G N 0.789 109.167 108.800 -0.704 0.000 2.418 156 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 156 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 156 G C 1.793 176.252 174.900 -0.735 0.000 1.158 156 G CA 0.470 44.940 45.100 -1.050 0.000 0.771 156 G HN 0.280 nan 8.290 nan 0.000 0.545 157 K N -0.103 119.974 120.400 -0.539 0.000 2.032 157 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 157 K C 2.389 178.760 176.600 -0.381 0.000 1.048 157 K CA 1.504 57.533 56.287 -0.429 0.000 0.927 157 K CB -0.287 32.023 32.500 -0.316 0.000 0.712 157 K HN 0.467 nan 8.250 nan 0.000 0.441 158 I N -0.670 119.698 120.570 -0.337 0.000 2.439 158 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 158 I C 1.683 177.736 176.117 -0.106 0.000 1.139 158 I CA 1.131 62.299 61.300 -0.220 0.000 1.438 158 I CB -0.014 37.882 38.000 -0.174 0.000 1.085 158 I HN 0.133 nan 8.210 nan 0.000 0.427 159 F N 1.420 121.167 119.950 -0.339 0.000 2.146 159 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 159 F C 2.634 178.160 175.800 -0.457 0.000 1.096 159 F CA 1.187 59.036 58.000 -0.252 0.000 1.275 159 F CB -0.162 38.754 39.000 -0.141 0.000 1.008 159 F HN 0.062 nan 8.300 nan 0.000 0.480 160 K N 1.145 121.018 120.400 -0.878 0.000 2.025 160 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 160 K C 2.189 178.435 176.600 -0.590 0.000 1.049 160 K CA 1.177 56.603 56.287 -1.436 0.000 0.933 160 K CB -0.192 31.329 32.500 -1.631 0.000 0.714 160 K HN 0.009 nan 8.250 nan 0.000 0.438 161 K N 0.490 120.655 120.400 -0.391 0.000 2.074 161 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 161 K C 1.256 177.769 176.600 -0.145 0.000 1.048 161 K CA 1.683 57.836 56.287 -0.223 0.000 0.926 161 K CB -0.052 32.346 32.500 -0.170 0.000 0.713 161 K HN 0.269 nan 8.250 nan 0.000 0.444 162 N N -0.720 117.914 118.700 -0.110 0.000 2.373 162 N HA 0.003 4.743 4.740 -0.000 0.000 0.181 162 N C 0.800 176.289 175.510 -0.035 0.000 1.082 162 N CA 0.933 53.954 53.050 -0.048 0.000 0.885 162 N CB 0.781 39.267 38.487 -0.001 0.000 0.977 162 N HN 0.417 nan 8.380 nan 0.000 0.462 163 G N 1.310 110.088 108.800 -0.038 0.000 2.203 163 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 163 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 163 G C -0.106 174.811 174.900 0.029 0.000 1.012 163 G CA 0.706 45.828 45.100 0.036 0.000 0.749 163 G HN 0.365 nan 8.290 nan 0.000 0.512 164 K N -1.185 119.205 120.400 -0.018 0.000 2.512 164 K HA 0.768 5.088 4.320 -0.000 0.000 0.263 164 K C -0.026 176.323 176.600 -0.418 0.000 0.966 164 K CA -0.327 55.879 56.287 -0.136 0.000 0.851 164 K CB 2.475 34.913 32.500 -0.103 0.000 1.395 164 K HN 1.232 nan 8.250 nan 0.000 0.440 165 G N 0.058 108.469 108.800 -0.648 0.000 2.308 165 G HA2 0.221 4.181 3.960 -0.000 0.000 0.288 165 G HA3 0.221 4.181 3.960 -0.000 0.000 0.288 165 G C -1.733 172.692 174.900 -0.791 0.000 1.722 165 G CA -0.717 43.463 45.100 -1.533 0.000 0.924 165 G HN 0.317 nan 8.290 nan 0.000 0.732 166 S N 1.265 116.690 115.700 -0.458 0.000 2.552 166 S HA 0.701 5.171 4.470 -0.000 0.000 0.314 166 S C -0.254 174.500 174.600 0.257 0.000 1.099 166 S CA -0.713 57.438 58.200 -0.081 0.000 1.070 166 S CB 0.895 64.045 63.200 -0.084 0.000 0.998 166 S HN 0.825 nan 8.310 nan 0.000 0.474 167 L N 7.096 128.527 121.223 0.347 0.000 2.276 167 L HA 0.563 4.903 4.340 -0.000 0.000 0.286 167 L C -1.091 175.906 176.870 0.213 0.000 1.024 167 L CA -0.739 54.366 54.840 0.442 0.000 0.826 167 L CB 0.695 43.069 42.059 0.526 0.000 1.211 167 L HN 0.617 nan 8.230 nan 0.000 0.422 168 I N 6.170 126.861 120.570 0.201 0.000 2.315 168 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 168 I C 0.094 176.263 176.117 0.087 0.000 1.006 168 I CA -0.390 60.969 61.300 0.098 0.000 1.265 168 I CB 1.423 39.489 38.000 0.111 0.000 1.387 168 I HN 0.513 nan 8.210 nan 0.000 0.475 169 I N 5.328 125.911 120.570 0.023 0.000 2.336 169 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 169 I C 0.421 176.522 176.117 -0.027 0.000 0.991 169 I CA -0.243 61.060 61.300 0.004 0.000 1.227 169 I CB 1.714 39.703 38.000 -0.019 0.000 1.366 169 I HN 0.502 nan 8.210 nan 0.000 0.466 170 T N 4.779 119.327 114.554 -0.010 0.000 2.749 170 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 170 T C 0.220 174.887 174.700 -0.055 0.000 0.936 170 T CA -0.406 61.686 62.100 -0.013 0.000 1.060 170 T CB 0.588 69.491 68.868 0.058 0.000 0.904 170 T HN 0.510 nan 8.240 nan 0.000 0.500 171 S N 2.936 118.591 115.700 -0.075 0.000 2.531 171 S HA 0.207 4.677 4.470 -0.000 0.000 0.279 171 S C 0.793 175.321 174.600 -0.120 0.000 1.305 171 S CA -0.577 57.566 58.200 -0.094 0.000 1.058 171 S CB 0.845 63.986 63.200 -0.098 0.000 0.899 171 S HN 0.779 nan 8.310 nan 0.000 0.493 172 S N 1.125 116.744 115.700 -0.134 0.000 2.559 172 S HA 0.064 4.534 4.470 -0.000 0.000 0.282 172 S C 0.913 175.374 174.600 -0.232 0.000 1.336 172 S CA -0.314 57.775 58.200 -0.184 0.000 1.037 172 S CB 0.096 63.193 63.200 -0.171 0.000 0.853 172 S HN 0.633 nan 8.310 nan 0.000 0.523 173 I N 2.881 123.278 120.570 -0.289 0.000 3.790 173 I HA 0.306 4.476 4.170 -0.000 0.000 0.305 173 I C 0.650 176.550 176.117 -0.362 0.000 1.253 173 I CA 0.433 61.520 61.300 -0.356 0.000 1.355 173 I CB -0.016 37.772 38.000 -0.353 0.000 1.137 173 I HN 0.563 nan 8.210 nan 0.000 0.435 174 S N 1.349 116.799 115.700 -0.416 0.000 2.558 174 S HA 0.394 4.864 4.470 -0.000 0.000 0.293 174 S C 1.233 175.589 174.600 -0.408 0.000 1.292 174 S CA 0.702 58.558 58.200 -0.573 0.000 1.063 174 S CB 0.109 62.532 63.200 -1.294 0.000 0.831 174 S HN 0.790 nan 8.310 nan 0.000 0.499 175 G N 2.772 111.460 108.800 -0.186 0.000 2.279 175 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 175 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 175 G C 0.712 175.620 174.900 0.014 0.000 1.015 175 G CA 0.336 45.455 45.100 0.030 0.000 0.621 175 G HN 0.593 nan 8.290 nan 0.000 0.506 176 K N 0.492 120.837 120.400 -0.091 0.000 2.426 176 K HA 0.397 4.717 4.320 -0.000 0.000 0.193 176 K C 2.155 178.796 176.600 0.069 0.000 1.028 176 K CA 0.460 56.702 56.287 -0.074 0.000 1.047 176 K CB 0.028 32.281 32.500 -0.412 0.000 0.821 176 K HN 0.489 nan 8.250 nan 0.000 0.513 177 I N -0.643 119.976 120.570 0.082 0.000 3.158 177 I HA 0.013 4.183 4.170 -0.000 0.000 0.224 177 I C 1.264 177.566 176.117 0.307 0.000 1.041 177 I CA 0.499 61.962 61.300 0.270 0.000 1.433 177 I CB -0.921 37.242 38.000 0.271 0.000 1.288 177 I HN -0.139 nan 8.210 nan 0.000 0.424 183 L N 1.786 123.092 121.223 0.138 0.000 2.653 183 L HA 0.195 4.535 4.340 -0.000 0.000 0.231 183 L C 1.301 178.281 176.870 0.183 0.000 1.153 183 L CA 0.900 55.814 54.840 0.123 0.000 0.933 183 L CB -0.139 41.992 42.059 0.120 0.000 1.175 183 L HN 0.641 nan 8.230 nan 0.000 0.473 184 Q N -1.890 118.047 119.800 0.228 0.000 2.378 184 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 184 Q C 1.813 177.925 176.000 0.186 0.000 0.954 184 Q CA 1.000 56.968 55.803 0.275 0.000 0.901 184 Q CB -0.151 28.707 28.738 0.200 0.000 0.981 184 Q HN 0.369 nan 8.270 nan 0.000 0.483 185 A N 2.690 125.599 122.820 0.150 0.000 1.872 185 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 185 A C -0.111 177.513 177.584 0.067 0.000 1.187 185 A CA 0.925 53.063 52.037 0.169 0.000 0.614 185 A CB -1.290 17.863 19.000 0.255 0.000 0.826 185 A HN 0.430 nan 8.150 nan 0.000 0.442 186 P HA -0.168 nan 4.420 nan 0.000 0.217 186 P C 1.066 178.072 177.300 -0.490 0.000 1.150 186 P CA 1.227 63.904 63.100 -0.704 0.000 0.832 186 P CB -0.287 31.010 31.700 -0.673 0.000 0.787 187 Y N 0.958 121.142 120.300 -0.194 0.000 2.089 187 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 187 Y C 2.535 178.346 175.900 -0.148 0.000 1.139 187 Y CA 1.642 59.646 58.100 -0.160 0.000 1.123 187 Y CB -1.226 37.178 38.460 -0.094 0.000 0.980 187 Y HN -0.000 nan 8.280 nan 0.000 0.493 188 N N -0.996 117.752 118.700 0.080 0.000 2.120 188 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 188 N C 1.646 177.145 175.510 -0.019 0.000 1.024 188 N CA 1.595 54.658 53.050 0.021 0.000 0.852 188 N CB -0.281 38.231 38.487 0.042 0.000 1.003 188 N HN 0.211 nan 8.380 nan 0.000 0.424 189 T N 0.687 115.213 114.554 -0.045 0.000 2.684 189 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 189 T C 2.058 176.690 174.700 -0.113 0.000 1.036 189 T CA 1.369 63.434 62.100 -0.058 0.000 1.148 189 T CB -0.359 68.477 68.868 -0.054 0.000 0.863 189 T HN 0.355 nan 8.240 nan 0.000 0.436 190 A N 1.359 124.064 122.820 -0.192 0.000 1.933 190 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 190 A C 2.211 179.739 177.584 -0.092 0.000 1.175 190 A CA 1.962 53.900 52.037 -0.165 0.000 0.628 190 A CB -0.521 18.359 19.000 -0.201 0.000 0.814 190 A HN 0.515 nan 8.150 nan 0.000 0.444 191 K N -0.222 120.137 120.400 -0.069 0.000 2.057 191 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 191 K C 2.123 178.698 176.600 -0.042 0.000 1.049 191 K CA 1.232 57.485 56.287 -0.055 0.000 0.931 191 K CB -0.347 32.121 32.500 -0.053 0.000 0.714 191 K HN 0.337 nan 8.250 nan 0.000 0.440 192 A N 1.128 123.929 122.820 -0.031 0.000 1.902 192 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 192 A C 2.351 179.934 177.584 -0.001 0.000 1.181 192 A CA 1.892 53.921 52.037 -0.013 0.000 0.623 192 A CB -0.867 18.129 19.000 -0.007 0.000 0.818 192 A HN 0.497 nan 8.150 nan 0.000 0.443 193 A N -1.253 121.555 122.820 -0.019 0.000 1.933 193 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 193 A C 2.286 179.878 177.584 0.013 0.000 1.175 193 A CA 1.655 53.687 52.037 -0.009 0.000 0.628 193 A CB -1.198 17.776 19.000 -0.042 0.000 0.814 193 A HN 0.590 nan 8.150 nan 0.000 0.444 194 C N -1.208 118.081 119.300 -0.018 0.000 2.446 194 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 194 C C 3.059 178.031 174.990 -0.029 0.000 1.275 194 C CA 1.535 60.536 59.018 -0.027 0.000 1.727 194 C CB -1.368 26.345 27.740 -0.045 0.000 2.010 194 C HN 0.658 nan 8.230 nan 0.000 0.486 195 T N -0.689 113.853 114.554 -0.020 0.000 2.684 195 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 195 T C 1.579 176.263 174.700 -0.025 0.000 1.036 195 T CA 2.174 64.256 62.100 -0.029 0.000 1.148 195 T CB -0.543 68.314 68.868 -0.018 0.000 0.863 195 T HN 0.765 nan 8.240 nan 0.000 0.436 196 H N 0.869 119.899 119.070 -0.066 0.000 2.321 196 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 196 H C 2.242 177.522 175.328 -0.080 0.000 1.087 196 H CA 1.310 57.318 56.048 -0.066 0.000 1.319 196 H CB -0.549 29.180 29.762 -0.054 0.000 1.379 196 H HN 0.183 nan 8.280 nan 0.000 0.501 197 L N 0.012 121.213 121.223 -0.037 0.000 1.990 197 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 197 L C 2.570 179.310 176.870 -0.216 0.000 1.072 197 L CA 1.637 56.417 54.840 -0.099 0.000 0.755 197 L CB -0.882 41.164 42.059 -0.022 0.000 0.889 197 L HN 0.569 nan 8.230 nan 0.000 0.432 198 A N -0.354 122.356 122.820 -0.183 0.000 1.940 198 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 198 A C 2.184 179.618 177.584 -0.250 0.000 1.176 198 A CA 1.656 53.566 52.037 -0.213 0.000 0.631 198 A CB -0.329 18.583 19.000 -0.146 0.000 0.814 198 A HN 0.379 nan 8.150 nan 0.000 0.446 199 K N -0.019 120.227 120.400 -0.255 0.000 2.001 199 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 199 K C 2.315 178.738 176.600 -0.294 0.000 1.048 199 K CA 1.354 57.486 56.287 -0.258 0.000 0.932 199 K CB -0.962 31.390 32.500 -0.247 0.000 0.715 199 K HN 0.400 nan 8.250 nan 0.000 0.437 200 S N 1.757 117.228 115.700 -0.382 0.000 2.369 200 S HA -0.125 4.344 4.470 -0.000 0.000 0.225 200 S C 2.122 176.552 174.600 -0.284 0.000 1.043 200 S CA 1.369 59.387 58.200 -0.303 0.000 1.074 200 S CB -0.425 62.604 63.200 -0.285 0.000 0.962 200 S HN 0.206 nan 8.310 nan 0.000 0.433 201 L N 1.059 122.039 121.223 -0.405 0.000 2.042 201 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 201 L C 2.767 179.287 176.870 -0.584 0.000 1.076 201 L CA 1.213 55.617 54.840 -0.727 0.000 0.749 201 L CB -0.846 40.571 42.059 -1.070 0.000 0.893 201 L HN 0.330 nan 8.230 nan 0.000 0.432 202 A N 1.125 123.717 122.820 -0.379 0.000 1.892 202 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 202 A C 2.265 179.742 177.584 -0.179 0.000 1.188 202 A CA 2.304 54.194 52.037 -0.245 0.000 0.631 202 A CB -0.806 18.072 19.000 -0.203 0.000 0.822 202 A HN 0.589 nan 8.150 nan 0.000 0.447 203 I N -0.999 119.476 120.570 -0.159 0.000 2.233 203 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 203 I C 2.163 178.246 176.117 -0.056 0.000 1.093 203 I CA 2.219 63.461 61.300 -0.097 0.000 1.380 203 I CB -0.597 37.359 38.000 -0.074 0.000 1.067 203 I HN 0.503 nan 8.210 nan 0.000 0.413 204 E N -0.008 120.171 120.200 -0.034 0.000 2.274 204 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 204 E C 1.339 178.058 176.600 0.198 0.000 0.996 204 E CA 0.707 57.163 56.400 0.094 0.000 0.840 204 E CB -0.441 29.349 29.700 0.150 0.000 0.772 204 E HN 0.658 nan 8.360 nan 0.000 0.491 205 W N 0.660 121.782 121.300 -0.298 0.000 3.290 205 W HA 0.507 5.167 4.660 -0.000 0.000 0.287 205 W C 1.971 177.898 176.519 -0.985 0.000 1.288 205 W CA -0.500 56.329 57.345 -0.860 0.000 1.725 205 W CB -0.256 28.838 29.460 -0.610 0.000 1.103 205 W HN 0.234 nan 8.180 nan 0.000 0.670 206 A N 1.426 124.084 122.820 -0.271 0.000 1.986 206 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 206 A C 0.044 177.519 177.584 -0.181 0.000 1.171 206 A CA 1.707 53.626 52.037 -0.197 0.000 0.640 206 A CB -1.690 17.251 19.000 -0.099 0.000 0.811 206 A HN 0.120 nan 8.150 nan 0.000 0.451 207 P HA -0.108 nan 4.420 nan 0.000 0.220 207 P C 0.988 178.320 177.300 0.054 0.000 1.148 207 P CA 1.382 64.485 63.100 0.005 0.000 0.803 207 P CB -0.099 31.691 31.700 0.149 0.000 0.782 208 F N -3.712 116.237 119.950 -0.002 0.000 2.747 208 F HA 0.692 5.219 4.527 -0.000 0.000 0.305 208 F C 0.459 176.204 175.800 -0.092 0.000 1.065 208 F CA -0.606 57.362 58.000 -0.053 0.000 1.230 208 F CB -0.016 38.937 39.000 -0.078 0.000 1.027 208 F HN -0.219 nan 8.300 nan 0.000 0.607 209 A N 1.080 123.728 122.820 -0.286 0.000 2.556 209 A HA 0.815 5.135 4.320 -0.000 0.000 0.294 209 A C -0.891 176.631 177.584 -0.102 0.000 1.091 209 A CA -1.059 50.888 52.037 -0.152 0.000 0.704 209 A CB 1.370 20.406 19.000 0.061 0.000 1.300 209 A HN 0.229 nan 8.150 nan 0.000 0.406 210 R N 0.097 120.545 120.500 -0.087 0.000 2.474 210 R HA 0.667 5.007 4.340 -0.000 0.000 0.295 210 R C -1.305 174.995 176.300 0.000 0.000 0.980 210 R CA -0.641 55.417 56.100 -0.070 0.000 0.934 210 R CB 1.894 32.129 30.300 -0.109 0.000 1.101 210 R HN 0.395 nan 8.270 nan 0.000 0.469 211 V N 2.958 122.840 119.914 -0.054 0.000 2.588 211 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 211 V C -0.556 175.481 176.094 -0.096 0.000 1.042 211 V CA -0.900 61.359 62.300 -0.069 0.000 0.877 211 V CB 1.911 33.610 31.823 -0.208 0.000 0.996 211 V HN 0.790 nan 8.190 nan 0.000 0.425 212 N N 1.165 119.823 118.700 -0.070 0.000 2.484 212 N HA 0.532 5.272 4.740 -0.000 0.000 0.269 212 N C -0.767 174.698 175.510 -0.075 0.000 1.237 212 N CA -0.528 52.475 53.050 -0.079 0.000 0.838 212 N CB 2.705 41.149 38.487 -0.072 0.000 1.593 212 N HN 0.792 nan 8.380 nan 0.000 0.485 213 T N -1.523 112.979 114.554 -0.086 0.000 2.895 213 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 213 T C 0.019 174.644 174.700 -0.125 0.000 1.014 213 T CA -0.666 61.378 62.100 -0.094 0.000 1.037 213 T CB 0.939 69.756 68.868 -0.085 0.000 1.006 213 T HN 0.270 nan 8.240 nan 0.000 0.468 214 I N 2.336 122.803 120.570 -0.172 0.000 2.377 214 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 214 I C -0.046 175.981 176.117 -0.149 0.000 0.987 214 I CA -0.682 60.481 61.300 -0.230 0.000 1.185 214 I CB 1.914 39.611 38.000 -0.505 0.000 1.341 214 I HN 0.737 nan 8.210 nan 0.000 0.455 215 S N 7.993 123.619 115.700 -0.124 0.000 2.426 215 S HA 0.347 4.817 4.470 -0.000 0.000 0.236 215 S C -2.394 172.139 174.600 -0.111 0.000 1.368 215 S CA -1.172 56.963 58.200 -0.109 0.000 1.154 215 S CB 0.918 64.060 63.200 -0.096 0.000 1.037 215 S HN 0.406 nan 8.310 nan 0.000 0.481 216 P HA 0.276 nan 4.420 nan 0.000 0.279 216 P C 0.636 177.805 177.300 -0.219 0.000 1.239 216 P CA -0.108 62.924 63.100 -0.114 0.000 0.789 216 P CB 0.894 32.555 31.700 -0.064 0.000 0.933 217 G N 2.036 110.691 108.800 -0.242 0.000 2.873 217 G HA2 0.136 4.096 3.960 -0.000 0.000 0.170 217 G HA3 0.136 4.096 3.960 -0.000 0.000 0.170 217 G C -0.732 173.838 174.900 -0.550 0.000 1.608 217 G CA -0.438 44.378 45.100 -0.475 0.000 1.084 217 G HN 0.429 nan 8.290 nan 0.000 0.563 218 Y N -0.153 119.937 120.300 -0.349 0.000 2.531 218 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 218 Y C 0.041 175.872 175.900 -0.116 0.000 1.024 218 Y CA -0.209 57.674 58.100 -0.362 0.000 1.306 218 Y CB 0.547 38.735 38.460 -0.454 0.000 1.149 218 Y HN -0.012 nan 8.280 nan 0.000 0.527 219 I N 2.953 123.542 120.570 0.032 0.000 2.404 219 I HA 0.105 4.275 4.170 -0.000 0.000 0.293 219 I C -0.240 175.954 176.117 0.129 0.000 0.992 219 I CA -0.721 60.624 61.300 0.075 0.000 1.149 219 I CB 1.438 39.453 38.000 0.025 0.000 1.315 219 I HN 0.453 nan 8.210 nan 0.000 0.446 220 D N 4.504 124.996 120.400 0.155 0.000 2.455 220 D HA 0.239 4.879 4.640 -0.000 0.000 0.234 220 D C -0.194 176.181 176.300 0.125 0.000 1.224 220 D CA 0.578 54.676 54.000 0.163 0.000 0.999 220 D CB 0.194 41.091 40.800 0.162 0.000 1.072 220 D HN 0.566 nan 8.370 nan 0.000 0.514 221 T N 0.874 115.505 114.554 0.127 0.000 2.671 221 T HA 0.119 4.469 4.350 -0.000 0.000 0.300 221 T C 0.588 175.378 174.700 0.149 0.000 1.238 221 T CA -0.341 61.831 62.100 0.120 0.000 1.020 221 T CB 0.840 69.767 68.868 0.098 0.000 1.503 221 T HN 0.254 nan 8.240 nan 0.000 0.497 222 D N 0.878 121.376 120.400 0.164 0.000 2.228 222 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 222 D C 1.669 178.170 176.300 0.335 0.000 0.988 222 D CA 0.958 55.089 54.000 0.218 0.000 0.864 222 D CB -0.185 40.744 40.800 0.215 0.000 0.928 222 D HN 0.359 nan 8.370 nan 0.000 0.469 223 I N 1.162 121.911 120.570 0.298 0.000 3.111 223 I HA -0.056 4.114 4.170 -0.000 0.000 0.272 223 I C 1.018 177.362 176.117 0.378 0.000 1.268 223 I CA 1.197 62.721 61.300 0.375 0.000 1.467 223 I CB -0.456 37.583 38.000 0.065 0.000 1.087 223 I HN 0.195 nan 8.210 nan 0.000 0.467 224 T N -4.776 109.920 114.554 0.235 0.000 3.040 224 T HA 0.135 4.485 4.350 -0.000 0.000 0.266 224 T C 1.095 175.816 174.700 0.035 0.000 1.005 224 T CA -0.257 61.910 62.100 0.112 0.000 0.906 224 T CB 0.062 69.053 68.868 0.205 0.000 1.082 224 T HN -0.049 nan 8.240 nan 0.000 0.531 225 D N 1.398 121.899 120.400 0.168 0.000 2.384 225 D HA 0.037 4.677 4.640 -0.000 0.000 0.222 225 D C 1.183 177.572 176.300 0.149 0.000 0.976 225 D CA 0.552 54.639 54.000 0.145 0.000 0.915 225 D CB -0.184 40.718 40.800 0.170 0.000 0.896 225 D HN 0.709 nan 8.370 nan 0.000 0.523 226 F N -0.162 119.846 119.950 0.096 0.000 2.383 226 F HA 0.441 4.968 4.527 -0.000 0.000 0.287 226 F C 1.085 176.906 175.800 0.035 0.000 1.069 226 F CA -0.519 57.511 58.000 0.050 0.000 1.402 226 F CB -0.822 38.200 39.000 0.036 0.000 1.116 226 F HN -0.171 nan 8.300 nan 0.000 0.549 227 A N 1.991 124.310 122.820 -0.835 0.000 2.586 227 A HA 0.302 4.622 4.320 -0.000 0.000 0.231 227 A C 0.799 178.181 177.584 -0.336 0.000 1.055 227 A CA 0.261 51.920 52.037 -0.629 0.000 0.756 227 A CB -0.612 18.005 19.000 -0.638 0.000 0.988 227 A HN 0.652 nan 8.150 nan 0.000 0.509 228 S N 1.549 117.084 115.700 -0.275 0.000 2.576 228 S HA 0.176 4.646 4.470 -0.000 0.000 0.276 228 S C 0.987 175.368 174.600 -0.365 0.000 1.339 228 S CA 0.081 58.142 58.200 -0.231 0.000 1.039 228 S CB 1.050 64.152 63.200 -0.163 0.000 0.902 228 S HN 0.788 nan 8.310 nan 0.000 0.516 229 K N 0.835 121.075 120.400 -0.266 0.000 2.218 229 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 229 K C 1.327 177.685 176.600 -0.403 0.000 1.046 229 K CA 1.922 58.031 56.287 -0.296 0.000 0.933 229 K CB -0.335 32.089 32.500 -0.126 0.000 0.728 229 K HN 0.820 nan 8.250 nan 0.000 0.454 230 D N -0.061 120.146 120.400 -0.321 0.000 2.123 230 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 230 D C 1.914 177.950 176.300 -0.440 0.000 0.976 230 D CA 1.106 54.926 54.000 -0.301 0.000 0.831 230 D CB 0.178 40.867 40.800 -0.184 0.000 0.974 230 D HN 0.168 nan 8.370 nan 0.000 0.469 231 M N -0.169 119.107 119.600 -0.541 0.000 2.099 231 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 231 M C 2.077 177.472 176.300 -1.509 0.000 1.067 231 M CA 1.295 56.146 55.300 -0.748 0.000 1.124 231 M CB -0.062 32.177 32.600 -0.602 0.000 1.353 231 M HN -0.087 nan 8.290 nan 0.000 0.410 232 K N 0.106 119.467 120.400 -1.731 0.000 2.209 232 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 232 K C 1.965 177.319 176.600 -2.076 0.000 1.048 232 K CA 1.203 56.196 56.287 -2.156 0.000 0.940 232 K CB -0.192 31.421 32.500 -1.478 0.000 0.729 232 K HN 0.294 nan 8.250 nan 0.000 0.451 233 A N 1.828 123.759 122.820 -1.482 0.000 1.873 233 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 233 A C 1.956 179.236 177.584 -0.506 0.000 1.186 233 A CA 1.275 52.729 52.037 -0.972 0.000 0.616 233 A CB -0.204 18.538 19.000 -0.428 0.000 0.823 233 A HN 0.042 nan 8.150 nan 0.000 0.442 234 K N -0.776 119.350 120.400 -0.457 0.000 2.074 234 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 234 K C 1.845 178.420 176.600 -0.042 0.000 1.048 234 K CA 1.501 57.679 56.287 -0.182 0.000 0.926 234 K CB -0.430 31.995 32.500 -0.125 0.000 0.713 234 K HN 0.750 nan 8.250 nan 0.000 0.444 235 W N 0.509 121.529 121.300 -0.467 0.000 2.333 235 W HA -0.210 4.450 4.660 -0.000 0.000 0.316 235 W C 2.061 178.513 176.519 -0.111 0.000 1.215 235 W CA 0.331 57.359 57.345 -0.529 0.000 1.278 235 W CB -1.607 27.192 29.460 -1.101 0.000 1.154 235 W HN 0.223 nan 8.180 nan 0.000 0.486 236 W N 0.405 121.774 121.300 0.116 0.000 2.338 236 W HA -0.157 4.503 4.660 -0.000 0.000 0.304 236 W C 2.221 178.796 176.519 0.094 0.000 1.212 236 W CA 0.952 58.352 57.345 0.092 0.000 1.264 236 W CB -1.749 27.730 29.460 0.030 0.000 1.142 236 W HN 0.184 nan 8.180 nan 0.000 0.512 237 Q N -0.271 119.695 119.800 0.277 0.000 2.170 237 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 237 Q C 2.106 178.205 176.000 0.166 0.000 0.976 237 Q CA 1.094 57.006 55.803 0.183 0.000 0.858 237 Q CB -0.327 28.479 28.738 0.114 0.000 0.907 237 Q HN 0.311 nan 8.270 nan 0.000 0.433 238 L N -0.284 121.067 121.223 0.214 0.000 2.585 238 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 238 L C 0.931 177.932 176.870 0.217 0.000 1.113 238 L CA -0.014 54.940 54.840 0.190 0.000 0.876 238 L CB 0.527 42.727 42.059 0.235 0.000 1.072 238 L HN 0.028 nan 8.230 nan 0.000 0.468 239 T N -2.742 112.002 114.554 0.317 0.000 2.749 239 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 239 T C -1.787 173.025 174.700 0.186 0.000 0.970 239 T CA -1.952 60.334 62.100 0.310 0.000 0.980 239 T CB 1.676 70.794 68.868 0.417 0.000 0.924 239 T HN -0.209 nan 8.240 nan 0.000 0.456 240 P HA -0.113 nan 4.420 nan 0.000 0.218 240 P C 1.271 178.620 177.300 0.081 0.000 1.152 240 P CA 0.618 63.767 63.100 0.081 0.000 0.857 240 P CB 0.101 31.835 31.700 0.056 0.000 0.787 241 L N -2.354 118.927 121.223 0.098 0.000 2.478 241 L HA 0.227 4.567 4.340 -0.000 0.000 0.223 241 L C 1.520 178.435 176.870 0.075 0.000 1.140 241 L CA 1.447 56.332 54.840 0.076 0.000 0.842 241 L CB -1.416 40.687 42.059 0.073 0.000 0.953 241 L HN 0.146 nan 8.230 nan 0.000 0.452 242 G N 0.396 109.267 108.800 0.118 0.000 2.182 242 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 242 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 242 G C 0.357 175.301 174.900 0.074 0.000 1.042 242 G CA 0.604 45.772 45.100 0.113 0.000 0.775 242 G HN 0.586 nan 8.290 nan 0.000 0.501 243 R N -2.167 118.426 120.500 0.155 0.000 2.764 243 R HA 0.662 5.002 4.340 -0.000 0.000 0.276 243 R C -0.855 175.641 176.300 0.326 0.000 1.021 243 R CA -1.128 55.043 56.100 0.118 0.000 0.870 243 R CB 0.730 31.005 30.300 -0.043 0.000 1.293 243 R HN 0.164 nan 8.270 nan 0.000 0.469 244 E N -0.130 120.278 120.200 0.347 0.000 2.280 244 E HA 0.410 4.760 4.350 -0.000 0.000 0.264 244 E C -0.127 176.588 176.600 0.190 0.000 1.064 244 E CA -0.765 55.837 56.400 0.338 0.000 0.900 244 E CB 1.342 31.292 29.700 0.418 0.000 1.123 244 E HN 0.608 nan 8.360 nan 0.000 0.418 245 G N 0.715 109.605 108.800 0.151 0.000 2.476 245 G HA2 0.472 4.432 3.960 -0.000 0.000 0.286 245 G HA3 0.472 4.432 3.960 -0.000 0.000 0.286 245 G C -0.571 174.379 174.900 0.083 0.000 1.177 245 G CA -0.605 44.551 45.100 0.093 0.000 0.870 245 G HN 0.260 nan 8.290 nan 0.000 0.528 246 L N 0.184 121.443 121.223 0.060 0.000 2.360 246 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 246 L C 2.182 179.076 176.870 0.040 0.000 1.057 246 L CA -0.559 54.313 54.840 0.053 0.000 0.803 246 L CB 1.835 43.920 42.059 0.043 0.000 1.207 246 L HN 0.818 nan 8.230 nan 0.000 0.445 247 T N -2.529 112.047 114.554 0.036 0.000 2.849 247 T HA -0.244 4.106 4.350 -0.000 0.000 0.270 247 T C 1.424 176.118 174.700 -0.011 0.000 1.066 247 T CA 1.259 63.365 62.100 0.009 0.000 1.130 247 T CB -0.130 68.743 68.868 0.008 0.000 0.864 247 T HN 0.552 nan 8.240 nan 0.000 0.481 248 Q N 1.305 121.106 119.800 0.002 0.000 2.488 248 Q HA 0.045 4.385 4.340 -0.000 0.000 0.211 248 Q C 1.688 177.690 176.000 0.003 0.000 0.967 248 Q CA 1.006 56.804 55.803 -0.008 0.000 0.926 248 Q CB -0.254 28.485 28.738 0.002 0.000 0.992 248 Q HN 0.763 nan 8.270 nan 0.000 0.506 249 E N -1.183 119.027 120.200 0.017 0.000 2.481 249 E HA 0.097 4.447 4.350 -0.000 0.000 0.198 249 E C 1.009 177.636 176.600 0.045 0.000 1.027 249 E CA -0.036 56.378 56.400 0.024 0.000 0.900 249 E CB 0.443 30.158 29.700 0.025 0.000 0.993 249 E HN 0.350 nan 8.360 nan 0.000 0.482 250 L N -0.093 121.168 121.223 0.063 0.000 2.357 250 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 250 L C 2.257 179.273 176.870 0.244 0.000 1.075 250 L CA 0.174 55.105 54.840 0.152 0.000 0.830 250 L CB -0.018 42.141 42.059 0.167 0.000 0.996 250 L HN 0.014 nan 8.230 nan 0.000 0.467 251 V N 0.855 120.822 119.914 0.088 0.000 2.287 251 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 251 V C 2.607 178.784 176.094 0.138 0.000 1.053 251 V CA 2.306 64.624 62.300 0.029 0.000 1.027 251 V CB -0.939 30.830 31.823 -0.090 0.000 0.646 251 V HN 0.571 nan 8.190 nan 0.000 0.447 252 G N -0.614 108.250 108.800 0.106 0.000 2.450 252 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 252 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 252 G C 1.559 176.583 174.900 0.206 0.000 1.130 252 G CA 0.947 46.117 45.100 0.117 0.000 0.760 252 G HN 0.614 nan 8.290 nan 0.000 0.557 253 G N -0.331 108.579 108.800 0.184 0.000 2.403 253 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 253 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 253 G C 1.559 176.583 174.900 0.207 0.000 1.154 253 G CA 0.686 45.886 45.100 0.166 0.000 0.784 253 G HN 0.437 nan 8.290 nan 0.000 0.538 254 Y N 0.168 120.558 120.300 0.149 0.000 2.200 254 Y HA 0.074 4.624 4.550 -0.000 0.000 0.290 254 Y C 2.664 178.785 175.900 0.368 0.000 1.137 254 Y CA 0.675 58.889 58.100 0.190 0.000 1.163 254 Y CB -0.270 38.198 38.460 0.013 0.000 0.988 254 Y HN 0.064 nan 8.280 nan 0.000 0.518 255 L N -0.940 120.606 121.223 0.538 0.000 2.046 255 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 255 L C 2.382 179.477 176.870 0.375 0.000 1.077 255 L CA 1.779 56.917 54.840 0.497 0.000 0.747 255 L CB -0.528 41.783 42.059 0.421 0.000 0.896 255 L HN 0.353 nan 8.230 nan 0.000 0.432 256 Y N 0.636 121.113 120.300 0.295 0.000 2.097 256 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 256 Y C 2.308 178.230 175.900 0.036 0.000 1.152 256 Y CA 1.914 60.142 58.100 0.215 0.000 1.136 256 Y CB -0.399 38.196 38.460 0.224 0.000 0.975 256 Y HN 0.076 nan 8.280 nan 0.000 0.498 257 L N -0.328 120.837 121.223 -0.097 0.000 2.072 257 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 257 L C 2.806 179.576 176.870 -0.168 0.000 1.079 257 L CA 0.974 55.677 54.840 -0.228 0.000 0.752 257 L CB -1.007 41.008 42.059 -0.072 0.000 0.906 257 L HN 0.314 nan 8.230 nan 0.000 0.436 258 A N -0.034 122.752 122.820 -0.057 0.000 1.933 258 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 258 A C 1.659 179.123 177.584 -0.200 0.000 1.175 258 A CA 1.443 53.396 52.037 -0.139 0.000 0.628 258 A CB -0.537 18.273 19.000 -0.317 0.000 0.814 258 A HN 0.506 nan 8.150 nan 0.000 0.444 259 S N -1.154 114.423 115.700 -0.205 0.000 2.713 259 S HA 0.280 4.750 4.470 -0.000 0.000 0.277 259 S C 0.444 174.872 174.600 -0.286 0.000 1.168 259 S CA -0.366 57.698 58.200 -0.227 0.000 0.994 259 S CB 0.367 63.445 63.200 -0.205 0.000 1.054 259 S HN 0.245 nan 8.310 nan 0.000 0.555 260 N N 0.452 118.999 118.700 -0.255 0.000 2.626 260 N HA 0.120 4.860 4.740 -0.000 0.000 0.193 260 N C 1.367 176.689 175.510 -0.313 0.000 1.213 260 N CA 0.723 53.631 53.050 -0.237 0.000 0.914 260 N CB -0.684 37.706 38.487 -0.163 0.000 0.994 260 N HN 0.716 nan 8.380 nan 0.000 0.447 261 A N -0.107 122.409 122.820 -0.506 0.000 2.016 261 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 261 A C 1.516 178.856 177.584 -0.408 0.000 1.162 261 A CA 1.093 52.764 52.037 -0.610 0.000 0.662 261 A CB -0.056 18.171 19.000 -1.290 0.000 0.812 261 A HN 0.287 nan 8.150 nan 0.000 0.450 262 S N -0.900 114.493 115.700 -0.510 0.000 2.592 262 S HA 0.152 4.622 4.470 -0.000 0.000 0.243 262 S C 0.925 175.379 174.600 -0.245 0.000 1.160 262 S CA 0.454 58.355 58.200 -0.498 0.000 1.145 262 S CB -0.603 61.965 63.200 -1.055 0.000 0.909 262 S HN 0.520 nan 8.310 nan 0.000 0.487 263 T N -2.036 112.437 114.554 -0.135 0.000 2.962 263 T HA 0.072 4.422 4.350 -0.000 0.000 0.270 263 T C 0.835 175.573 174.700 0.064 0.000 1.088 263 T CA 0.529 62.591 62.100 -0.062 0.000 1.127 263 T CB -0.680 68.157 68.868 -0.052 0.000 0.883 263 T HN 0.529 nan 8.240 nan 0.000 0.493 264 F N 2.351 122.239 119.950 -0.103 0.000 2.641 264 F HA 0.333 4.860 4.527 -0.000 0.000 0.302 264 F C 0.674 176.439 175.800 -0.059 0.000 1.098 264 F CA -0.677 57.282 58.000 -0.068 0.000 1.318 264 F CB 0.542 39.517 39.000 -0.043 0.000 1.035 264 F HN 0.141 nan 8.300 nan 0.000 0.551 265 T N -0.285 114.200 114.554 -0.114 0.000 2.772 265 T HA 0.460 4.809 4.350 -0.000 0.000 0.288 265 T C -0.525 174.074 174.700 -0.169 0.000 0.994 265 T CA -0.192 61.811 62.100 -0.162 0.000 0.951 265 T CB 1.338 70.177 68.868 -0.049 0.000 0.933 265 T HN 0.072 nan 8.240 nan 0.000 0.447 266 T N 2.272 116.708 114.554 -0.198 0.000 2.894 266 T HA 0.589 4.939 4.350 -0.000 0.000 0.309 266 T C 0.961 175.562 174.700 -0.164 0.000 1.208 266 T CA 0.649 62.649 62.100 -0.167 0.000 1.016 266 T CB 0.846 69.614 68.868 -0.167 0.000 1.192 266 T HN 1.666 nan 8.240 nan 0.000 0.491 267 G N 2.039 110.751 108.800 -0.147 0.000 2.175 267 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 267 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 267 G C 0.280 175.110 174.900 -0.117 0.000 0.979 267 G CA 0.959 45.974 45.100 -0.141 0.000 0.663 267 G HN 1.580 nan 8.290 nan 0.000 0.533 268 S N -0.822 114.816 115.700 -0.104 0.000 2.654 268 S HA 0.630 5.100 4.470 -0.000 0.000 0.283 268 S C -0.641 173.919 174.600 -0.067 0.000 1.180 268 S CA 0.040 58.194 58.200 -0.077 0.000 1.021 268 S CB 2.521 65.686 63.200 -0.057 0.000 1.018 268 S HN 0.403 nan 8.310 nan 0.000 0.532 269 D N 0.736 121.101 120.400 -0.057 0.000 2.408 269 D HA 0.447 5.087 4.640 -0.000 0.000 0.243 269 D C -1.235 175.035 176.300 -0.051 0.000 1.075 269 D CA -0.581 53.383 54.000 -0.060 0.000 0.832 269 D CB 1.626 42.391 40.800 -0.060 0.000 1.162 269 D HN 0.379 nan 8.370 nan 0.000 0.515 270 V N 4.619 124.498 119.914 -0.059 0.000 2.333 270 V HA 0.307 4.427 4.120 -0.000 0.000 0.274 270 V C 0.026 176.076 176.094 -0.073 0.000 1.028 270 V CA -0.760 61.507 62.300 -0.055 0.000 0.851 270 V CB 1.413 33.213 31.823 -0.039 0.000 1.000 270 V HN 0.441 nan 8.190 nan 0.000 0.456 271 V N 7.219 127.098 119.914 -0.058 0.000 2.383 271 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 271 V C 0.047 176.113 176.094 -0.045 0.000 1.036 271 V CA -0.224 62.044 62.300 -0.054 0.000 0.889 271 V CB 1.424 33.224 31.823 -0.038 0.000 0.985 271 V HN 0.694 nan 8.190 nan 0.000 0.459 272 I N 5.556 126.097 120.570 -0.048 0.000 2.555 272 I HA 0.405 4.575 4.170 -0.000 0.000 0.275 272 I C -0.224 175.877 176.117 -0.027 0.000 1.082 272 I CA -0.108 61.175 61.300 -0.029 0.000 1.167 272 I CB 1.066 39.055 38.000 -0.018 0.000 1.312 272 I HN 0.746 nan 8.210 nan 0.000 0.493 273 D N 3.187 123.584 120.400 -0.004 0.000 2.615 273 D HA 0.077 4.717 4.640 -0.000 0.000 0.274 273 D C 1.001 177.352 176.300 0.085 0.000 1.512 273 D CA -0.001 54.003 54.000 0.007 0.000 0.803 273 D CB 0.395 41.189 40.800 -0.009 0.000 1.182 273 D HN 0.537 nan 8.370 nan 0.000 0.473 274 G N 0.611 109.456 108.800 0.075 0.000 2.258 274 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.274 274 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.274 274 G C 1.280 176.248 174.900 0.114 0.000 1.021 274 G CA 0.858 46.016 45.100 0.097 0.000 0.798 274 G HN 1.488 nan 8.290 nan 0.000 0.507 275 G N -1.952 106.905 108.800 0.095 0.000 2.159 275 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 275 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 275 G C 0.901 175.858 174.900 0.094 0.000 0.977 275 G CA 1.319 46.463 45.100 0.074 0.000 0.652 275 G HN 1.620 nan 8.290 nan 0.000 0.531 276 Y N 1.479 121.796 120.300 0.029 0.000 2.165 276 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 276 Y C 2.886 178.794 175.900 0.013 0.000 1.155 276 Y CA 2.977 61.102 58.100 0.041 0.000 1.164 276 Y CB -0.351 38.136 38.460 0.045 0.000 0.978 276 Y HN 0.293 nan 8.280 nan 0.000 0.513 277 T N 0.367 114.972 114.554 0.085 0.000 2.564 277 T HA -0.325 4.024 4.350 -0.000 0.000 0.264 277 T C 1.069 175.705 174.700 -0.107 0.000 1.100 277 T CA 1.505 63.612 62.100 0.011 0.000 1.171 277 T CB -1.049 67.832 68.868 0.023 0.000 0.863 277 T HN 0.600 nan 8.240 nan 0.000 0.430 278 C N 0.000 119.248 119.300 -0.087 0.000 2.653 278 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 278 C CA 0.000 58.968 59.018 -0.084 0.000 1.963 278 C CB 0.000 27.663 27.740 -0.129 0.000 2.134 278 C HN 0.000 nan 8.230 nan 0.000 0.568