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 3n7b_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRXXGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GXXXVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.136 177.300 -0.273 0.000 1.155 2 P CA 0.000 62.815 63.100 -0.475 0.000 0.800 2 P CB 0.000 31.525 31.700 -0.291 0.000 0.726 3 F N 1.110 120.910 119.950 -0.250 0.000 2.065 3 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 3 F C 0.894 176.643 175.800 -0.086 0.000 1.112 3 F CA 2.026 59.903 58.000 -0.205 0.000 1.212 3 F CB -0.445 38.470 39.000 -0.142 0.000 0.975 3 F HN 0.286 nan 8.300 nan 0.000 0.476 4 T N 1.209 115.766 114.554 0.005 0.000 2.814 4 T HA 0.045 4.394 4.350 -0.002 0.000 0.297 4 T C -0.694 174.014 174.700 0.013 0.000 0.956 4 T CA -0.229 61.857 62.100 -0.023 0.000 1.123 4 T CB 0.047 68.945 68.868 0.050 0.000 0.902 4 T HN 0.172 nan 8.240 nan 0.000 0.528 5 Y N 2.745 123.020 120.300 -0.041 0.000 2.757 5 Y HA 0.189 4.737 4.550 -0.002 0.000 0.344 5 Y C 0.708 176.625 175.900 0.029 0.000 1.263 5 Y CA 0.685 58.822 58.100 0.061 0.000 1.493 5 Y CB 0.472 38.936 38.460 0.007 0.000 1.342 5 Y HN 0.589 nan 8.280 nan 0.000 0.627 6 S N 6.555 122.045 115.700 -0.350 0.000 2.737 6 S HA 0.314 4.783 4.470 -0.002 0.000 0.269 6 S C 0.626 175.063 174.600 -0.272 0.000 1.150 6 S CA -0.817 57.269 58.200 -0.189 0.000 1.077 6 S CB -0.042 63.056 63.200 -0.171 0.000 1.075 6 S HN 0.799 nan 8.310 nan 0.000 0.476 7 I N 3.033 123.573 120.570 -0.049 0.000 2.181 7 I HA -0.219 3.950 4.170 -0.002 0.000 0.247 7 I C 2.697 178.745 176.117 -0.116 0.000 1.081 7 I CA 1.606 62.862 61.300 -0.073 0.000 1.340 7 I CB -0.250 37.702 38.000 -0.080 0.000 1.036 7 I HN 0.757 nan 8.210 nan 0.000 0.417 8 E N 1.313 121.464 120.200 -0.083 0.000 2.038 8 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 8 E C 2.246 178.816 176.600 -0.050 0.000 1.000 8 E CA 1.757 58.121 56.400 -0.059 0.000 0.803 8 E CB 0.005 29.675 29.700 -0.050 0.000 0.750 8 E HN 0.509 nan 8.360 nan 0.000 0.448 9 A N -0.018 122.759 122.820 -0.072 0.000 2.014 9 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 9 A C 2.278 179.905 177.584 0.071 0.000 1.163 9 A CA 1.544 53.559 52.037 -0.036 0.000 0.652 9 A CB -0.443 18.474 19.000 -0.138 0.000 0.808 9 A HN 0.268 nan 8.150 nan 0.000 0.449 10 T N -0.943 113.626 114.554 0.026 0.000 2.812 10 T HA -0.060 4.288 4.350 -0.002 0.000 0.264 10 T C 2.079 176.842 174.700 0.104 0.000 1.042 10 T CA 1.197 63.316 62.100 0.032 0.000 1.140 10 T CB -0.152 68.635 68.868 -0.134 0.000 0.870 10 T HN 0.455 nan 8.240 nan 0.000 0.445 11 R N 0.930 121.466 120.500 0.060 0.000 2.148 11 R HA 0.035 4.374 4.340 -0.002 0.000 0.227 11 R C 1.504 177.858 176.300 0.090 0.000 1.103 11 R CA 0.807 56.974 56.100 0.111 0.000 0.983 11 R CB -0.026 30.302 30.300 0.046 0.000 0.874 11 R HN 0.197 nan 8.270 nan 0.000 0.451 12 N N 0.052 118.786 118.700 0.057 0.000 2.461 12 N HA 0.029 4.768 4.740 -0.002 0.000 0.188 12 N C -0.238 175.302 175.510 0.050 0.000 1.134 12 N CA 0.362 53.437 53.050 0.042 0.000 0.878 12 N CB 0.221 38.720 38.487 0.020 0.000 0.972 12 N HN 0.119 nan 8.380 nan 0.000 0.456 13 L N 0.918 122.183 121.223 0.070 0.000 2.331 13 L HA 0.342 4.680 4.340 -0.002 0.000 0.278 13 L C 0.632 177.526 176.870 0.039 0.000 1.106 13 L CA -0.776 54.102 54.840 0.064 0.000 0.824 13 L CB 0.839 42.948 42.059 0.083 0.000 1.142 13 L HN 0.009 nan 8.230 nan 0.000 0.443 14 A N 1.960 124.796 122.820 0.027 0.000 2.507 14 A HA 0.121 4.440 4.320 -0.002 0.000 0.235 14 A C 1.475 179.057 177.584 -0.002 0.000 1.070 14 A CA 0.344 52.388 52.037 0.012 0.000 0.768 14 A CB 0.175 19.182 19.000 0.012 0.000 1.011 14 A HN 0.940 nan 8.150 nan 0.000 0.502 15 T N -0.719 113.822 114.554 -0.022 0.000 2.737 15 T HA -0.244 4.105 4.350 -0.002 0.000 0.269 15 T C 1.621 176.312 174.700 -0.015 0.000 1.040 15 T CA 2.250 64.324 62.100 -0.042 0.000 1.142 15 T CB -1.342 67.495 68.868 -0.051 0.000 0.861 15 T HN 1.190 nan 8.240 nan 0.000 0.456 16 T N 0.586 115.138 114.554 -0.002 0.000 2.977 16 T HA -0.050 4.299 4.350 -0.002 0.000 0.271 16 T C 1.541 176.252 174.700 0.018 0.000 1.105 16 T CA 1.205 63.310 62.100 0.009 0.000 1.116 16 T CB -0.493 68.380 68.868 0.009 0.000 0.878 16 T HN 0.703 nan 8.240 nan 0.000 0.509 17 E N 0.221 120.433 120.200 0.021 0.000 2.474 17 E HA 0.152 4.501 4.350 -0.002 0.000 0.195 17 E C 0.570 177.191 176.600 0.036 0.000 1.039 17 E CA -0.439 55.983 56.400 0.037 0.000 0.881 17 E CB 0.300 30.029 29.700 0.048 0.000 0.970 17 E HN 0.354 nan 8.360 nan 0.000 0.486 18 R N 0.460 120.970 120.500 0.018 0.000 2.643 18 R HA 0.073 4.412 4.340 -0.002 0.000 0.270 18 R C 0.834 177.142 176.300 0.013 0.000 1.061 18 R CA -0.016 56.088 56.100 0.007 0.000 1.107 18 R CB 0.699 30.992 30.300 -0.011 0.000 0.999 18 R HN 0.200 nan 8.270 nan 0.000 0.460 19 C N 1.514 120.802 119.300 -0.020 0.000 2.485 19 C HA 0.142 4.601 4.460 -0.002 0.000 0.278 19 C C 1.074 176.100 174.990 0.060 0.000 1.356 19 C CA 0.024 59.035 59.018 -0.012 0.000 1.747 19 C CB -0.146 27.524 27.740 -0.116 0.000 2.001 19 C HN 0.477 nan 8.230 nan 0.000 0.501 20 I N 1.868 122.496 120.570 0.097 0.000 2.392 20 I HA 0.332 4.501 4.170 -0.002 0.000 0.295 20 I C -0.326 175.921 176.117 0.216 0.000 0.985 20 I CA 0.040 61.457 61.300 0.195 0.000 1.221 20 I CB 0.670 38.789 38.000 0.198 0.000 1.366 20 I HN 0.259 nan 8.210 nan 0.000 0.467 21 Q N 3.736 123.661 119.800 0.208 0.000 2.331 21 Q HA 0.271 4.610 4.340 -0.002 0.000 0.267 21 Q C -0.839 175.228 176.000 0.112 0.000 1.006 21 Q CA -0.724 55.164 55.803 0.141 0.000 0.818 21 Q CB 2.487 31.268 28.738 0.072 0.000 1.276 21 Q HN 0.421 nan 8.270 nan 0.000 0.450 22 D N 2.842 123.263 120.400 0.036 0.000 2.339 22 D HA 0.180 4.819 4.640 -0.002 0.000 0.256 22 D C 0.495 176.653 176.300 -0.237 0.000 1.214 22 D CA -0.168 53.681 54.000 -0.252 0.000 0.877 22 D CB 0.475 41.182 40.800 -0.154 0.000 1.111 22 D HN 0.612 nan 8.370 nan 0.000 0.478 23 I N 0.565 120.927 120.570 -0.347 0.000 3.966 23 I HA 0.276 4.444 4.170 -0.002 0.000 0.324 23 I C 1.536 177.502 176.117 -0.252 0.000 1.517 23 I CA -0.674 60.490 61.300 -0.226 0.000 1.117 23 I CB 0.398 38.308 38.000 -0.150 0.000 1.190 23 I HN 0.042 nan 8.210 nan 0.000 0.466 24 R N 2.035 122.314 120.500 -0.368 0.000 2.113 24 R HA -0.139 4.200 4.340 -0.002 0.000 0.244 24 R C 0.750 176.951 176.300 -0.164 0.000 1.142 24 R CA 2.432 58.359 56.100 -0.288 0.000 0.953 24 R CB -0.600 29.500 30.300 -0.332 0.000 0.860 24 R HN 0.571 nan 8.270 nan 0.000 0.438 25 N N -0.774 117.845 118.700 -0.135 0.000 2.295 25 N HA 0.203 4.942 4.740 -0.002 0.000 0.221 25 N C -0.794 174.674 175.510 -0.071 0.000 1.129 25 N CA -0.128 52.871 53.050 -0.084 0.000 0.836 25 N CB 1.474 39.925 38.487 -0.059 0.000 1.040 25 N HN 0.127 nan 8.380 nan 0.000 0.494 26 A N 1.155 123.925 122.820 -0.083 0.000 3.422 26 A HA 0.312 4.631 4.320 -0.002 0.000 0.271 26 A C -2.647 174.896 177.584 -0.067 0.000 1.104 26 A CA -0.878 51.121 52.037 -0.063 0.000 0.899 26 A CB 0.180 19.149 19.000 -0.052 0.000 1.309 26 A HN -0.013 nan 8.150 nan 0.000 0.580 27 P HA 0.455 nan 4.420 nan 0.000 0.274 27 P C -0.175 177.096 177.300 -0.049 0.000 1.256 27 P CA -0.324 62.735 63.100 -0.068 0.000 0.795 27 P CB 0.829 32.489 31.700 -0.067 0.000 1.038 28 V N -0.205 119.682 119.914 -0.045 0.000 2.439 28 V HA 0.540 4.659 4.120 -0.002 0.000 0.282 28 V C 1.121 177.199 176.094 -0.027 0.000 1.039 28 V CA -0.681 61.600 62.300 -0.031 0.000 0.913 28 V CB 0.294 32.101 31.823 -0.027 0.000 0.983 28 V HN 0.725 nan 8.190 nan 0.000 0.460 29 R N 2.708 123.195 120.500 -0.021 0.000 2.537 29 R HA 0.080 4.419 4.340 -0.002 0.000 0.281 29 R C 0.764 177.054 176.300 -0.017 0.000 0.988 29 R CA 0.814 56.903 56.100 -0.018 0.000 1.077 29 R CB -1.550 28.741 30.300 -0.014 0.000 0.932 29 R HN 1.060 nan 8.270 nan 0.000 0.409 30 N N -0.390 118.299 118.700 -0.018 0.000 2.747 30 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 30 N C -0.846 174.653 175.510 -0.017 0.000 1.107 30 N CA 1.440 54.480 53.050 -0.016 0.000 0.707 30 N CB -0.840 37.640 38.487 -0.012 0.000 1.054 30 N HN 0.816 nan 8.380 nan 0.000 0.555 31 R N -0.554 119.933 120.500 -0.023 0.000 2.564 31 R HA 0.321 4.660 4.340 -0.002 0.000 0.284 31 R C 0.031 176.310 176.300 -0.035 0.000 1.031 31 R CA -0.425 55.660 56.100 -0.025 0.000 0.904 31 R CB 1.432 31.718 30.300 -0.024 0.000 1.199 31 R HN 0.194 nan 8.270 nan 0.000 0.443 32 S N -0.593 115.085 115.700 -0.035 0.000 2.597 32 S HA 0.011 4.480 4.470 -0.002 0.000 0.224 32 S C 0.492 175.058 174.600 -0.056 0.000 0.955 32 S CA -0.471 57.702 58.200 -0.044 0.000 0.933 32 S CB 0.028 63.206 63.200 -0.036 0.000 0.788 32 S HN 0.559 nan 8.310 nan 0.000 0.488 33 T N 2.803 117.325 114.554 -0.053 0.000 2.905 33 T HA 0.052 4.401 4.350 -0.002 0.000 0.299 33 T C 0.779 175.416 174.700 -0.105 0.000 1.024 33 T CA 0.151 62.217 62.100 -0.057 0.000 1.151 33 T CB 0.693 69.537 68.868 -0.041 0.000 0.987 33 T HN 0.413 nan 8.240 nan 0.000 0.535 34 Q N 0.438 120.161 119.800 -0.127 0.000 2.431 34 Q HA 0.232 4.571 4.340 -0.002 0.000 0.244 34 Q C -0.480 175.166 176.000 -0.590 0.000 0.880 34 Q CA 0.533 56.145 55.803 -0.318 0.000 0.954 34 Q CB 0.626 29.209 28.738 -0.259 0.000 1.105 34 Q HN 0.626 nan 8.270 nan 0.000 0.558 35 F N 0.635 120.524 119.950 -0.101 0.000 2.547 35 F HA 0.381 4.906 4.527 -0.002 0.000 0.316 35 F C -0.248 175.544 175.800 -0.013 0.000 1.121 35 F CA -0.764 57.199 58.000 -0.062 0.000 0.911 35 F CB 1.922 40.914 39.000 -0.014 0.000 1.179 35 F HN -0.244 nan 8.300 nan 0.000 0.443 36 Q N 3.047 122.950 119.800 0.172 0.000 2.274 36 Q HA 0.560 4.898 4.340 -0.002 0.000 0.260 36 Q C -1.059 175.031 176.000 0.149 0.000 0.974 36 Q CA -0.940 54.931 55.803 0.113 0.000 0.876 36 Q CB 2.606 31.379 28.738 0.058 0.000 1.297 36 Q HN 0.592 nan 8.270 nan 0.000 0.446 37 L N 2.069 123.363 121.223 0.118 0.000 2.268 37 L HA 0.323 4.661 4.340 -0.002 0.000 0.289 37 L C 0.217 177.138 176.870 0.086 0.000 1.064 37 L CA -0.534 54.376 54.840 0.116 0.000 0.824 37 L CB 0.749 42.869 42.059 0.101 0.000 1.202 37 L HN 0.655 nan 8.230 nan 0.000 0.433 38 A N 4.146 127.015 122.820 0.083 0.000 2.981 38 A HA 0.069 4.388 4.320 -0.002 0.000 0.280 38 A C 1.550 179.172 177.584 0.063 0.000 1.797 38 A CA -0.321 51.755 52.037 0.064 0.000 1.456 38 A CB -0.221 18.814 19.000 0.058 0.000 1.057 38 A HN 0.907 nan 8.150 nan 0.000 0.602 39 Q N 1.135 120.972 119.800 0.061 0.000 2.135 39 Q HA -0.287 4.052 4.340 -0.002 0.000 0.204 39 Q C 1.390 177.432 176.000 0.070 0.000 0.981 39 Q CA 1.999 57.843 55.803 0.067 0.000 0.856 39 Q CB -0.275 28.497 28.738 0.058 0.000 0.902 39 Q HN 0.835 nan 8.270 nan 0.000 0.425 40 Q N 0.279 120.112 119.800 0.056 0.000 2.083 40 Q HA -0.093 4.246 4.340 -0.002 0.000 0.198 40 Q C 1.882 177.924 176.000 0.069 0.000 0.969 40 Q CA 1.215 57.050 55.803 0.053 0.000 0.838 40 Q CB -0.027 28.732 28.738 0.034 0.000 0.900 40 Q HN 0.487 nan 8.270 nan 0.000 0.436 41 N N 0.723 119.464 118.700 0.067 0.000 2.104 41 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 41 N C 1.664 177.241 175.510 0.112 0.000 1.024 41 N CA 1.403 54.501 53.050 0.079 0.000 0.853 41 N CB -0.178 38.345 38.487 0.059 0.000 1.008 41 N HN 0.242 nan 8.380 nan 0.000 0.424 42 M N 0.111 119.772 119.600 0.101 0.000 2.132 42 M HA -0.065 4.414 4.480 -0.002 0.000 0.263 42 M C 1.985 178.393 176.300 0.182 0.000 1.065 42 M CA 1.073 56.446 55.300 0.120 0.000 1.122 42 M CB -0.238 32.421 32.600 0.098 0.000 1.365 42 M HN 0.076 nan 8.290 nan 0.000 0.411 43 L N -0.275 121.060 121.223 0.187 0.000 1.989 43 L HA -0.231 4.108 4.340 -0.002 0.000 0.211 43 L C 2.838 179.841 176.870 0.221 0.000 1.071 43 L CA 1.448 56.440 54.840 0.252 0.000 0.749 43 L CB -0.981 41.178 42.059 0.168 0.000 0.890 43 L HN 0.329 nan 8.230 nan 0.000 0.431 44 A N -0.848 122.065 122.820 0.156 0.000 1.917 44 A HA -0.311 4.008 4.320 -0.002 0.000 0.219 44 A C 2.179 179.846 177.584 0.137 0.000 1.182 44 A CA 2.010 54.123 52.037 0.127 0.000 0.633 44 A CB -0.945 18.115 19.000 0.099 0.000 0.819 44 A HN 0.531 nan 8.150 nan 0.000 0.448 45 Y N 0.459 120.769 120.300 0.017 0.000 2.286 45 Y HA -0.085 4.464 4.550 -0.002 0.000 0.293 45 Y C 2.547 178.407 175.900 -0.067 0.000 1.124 45 Y CA 2.094 60.177 58.100 -0.028 0.000 1.178 45 Y CB -0.022 38.414 38.460 -0.039 0.000 1.010 45 Y HN 0.304 nan 8.280 nan 0.000 0.536 46 T N -0.686 113.918 114.554 0.083 0.000 2.976 46 T HA 0.013 4.362 4.350 -0.002 0.000 0.257 46 T C 0.519 174.974 174.700 -0.407 0.000 1.051 46 T CA 0.913 62.894 62.100 -0.199 0.000 1.141 46 T CB -0.179 68.511 68.868 -0.297 0.000 0.881 46 T HN 0.179 nan 8.240 nan 0.000 0.461 47 F N 0.847 120.891 119.950 0.157 0.000 2.698 47 F HA 0.448 4.974 4.527 -0.002 0.000 0.304 47 F C 1.998 177.834 175.800 0.060 0.000 1.108 47 F CA -1.146 56.928 58.000 0.123 0.000 1.263 47 F CB -0.375 38.696 39.000 0.119 0.000 1.013 47 F HN 0.130 nan 8.300 nan 0.000 0.532 48 G N 0.386 109.262 108.800 0.127 0.000 2.503 48 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.221 48 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.221 48 G C 1.326 176.262 174.900 0.060 0.000 1.131 48 G CA 1.123 46.265 45.100 0.070 0.000 0.756 48 G HN 0.414 nan 8.290 nan 0.000 0.572 49 E N -1.573 118.663 120.200 0.060 0.000 2.630 49 E HA 0.333 4.682 4.350 -0.002 0.000 0.218 49 E C -0.790 175.864 176.600 0.089 0.000 0.977 49 E CA -0.262 56.171 56.400 0.055 0.000 1.038 49 E CB 1.713 31.424 29.700 0.018 0.000 1.051 49 E HN 0.143 nan 8.360 nan 0.000 0.487 50 V N 2.234 122.244 119.914 0.160 0.000 2.577 50 V HA 0.311 4.430 4.120 -0.002 0.000 0.303 50 V C -0.895 175.366 176.094 0.278 0.000 1.042 50 V CA -0.747 61.669 62.300 0.193 0.000 0.872 50 V CB 1.999 33.916 31.823 0.157 0.000 0.998 50 V HN 0.136 nan 8.190 nan 0.000 0.423 51 I N 6.192 126.880 120.570 0.197 0.000 2.428 51 I HA 0.370 4.539 4.170 -0.002 0.000 0.279 51 I C -2.475 173.779 176.117 0.229 0.000 1.040 51 I CA -2.524 58.873 61.300 0.160 0.000 1.171 51 I CB 1.511 39.568 38.000 0.095 0.000 1.312 51 I HN 0.353 nan 8.210 nan 0.000 0.470 52 P HA 0.013 nan 4.420 nan 0.000 0.261 52 P C 1.066 178.492 177.300 0.209 0.000 1.158 52 P CA 1.237 64.439 63.100 0.169 0.000 0.758 52 P CB 0.544 32.359 31.700 0.192 0.000 0.763 53 G N 1.720 110.600 108.800 0.134 0.000 2.241 53 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.244 53 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.244 53 G C 0.433 175.271 174.900 -0.102 0.000 0.998 53 G CA -0.180 44.956 45.100 0.061 0.000 0.621 53 G HN 0.482 nan 8.290 nan 0.000 0.519 54 F N 1.410 121.450 119.950 0.151 0.000 2.791 54 F HA 0.732 5.258 4.527 -0.002 0.000 0.316 54 F C 1.254 177.103 175.800 0.082 0.000 1.134 54 F CA 0.351 58.438 58.000 0.145 0.000 1.222 54 F CB 0.735 39.815 39.000 0.134 0.000 1.034 54 F HN 0.480 nan 8.300 nan 0.000 0.516 55 A N -0.217 122.703 122.820 0.168 0.000 3.978 55 A HA 0.669 4.988 4.320 -0.002 0.000 0.159 55 A C 0.236 177.838 177.584 0.030 0.000 0.922 55 A CA -0.067 52.024 52.037 0.090 0.000 0.937 55 A CB -0.359 18.676 19.000 0.059 0.000 1.509 55 A HN 0.068 nan 8.150 nan 0.000 0.739 56 S N -0.268 115.434 115.700 0.003 0.000 2.560 56 S HA 0.376 4.844 4.470 -0.002 0.000 0.284 56 S C 1.194 175.783 174.600 -0.018 0.000 1.327 56 S CA 0.100 58.294 58.200 -0.010 0.000 1.055 56 S CB 0.961 64.153 63.200 -0.013 0.000 0.868 56 S HN 1.834 nan 8.310 nan 0.000 0.506 57 A N 3.806 126.613 122.820 -0.022 0.000 1.958 57 A HA -0.040 4.279 4.320 -0.002 0.000 0.221 57 A C 2.228 179.807 177.584 -0.009 0.000 1.178 57 A CA 2.185 54.206 52.037 -0.025 0.000 0.642 57 A CB -1.888 17.097 19.000 -0.025 0.000 0.816 57 A HN 1.214 nan 8.150 nan 0.000 0.453 58 G N -0.041 108.759 108.800 -0.001 0.000 2.480 58 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 58 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 58 G C 1.472 176.379 174.900 0.012 0.000 1.200 58 G CA 1.115 46.224 45.100 0.015 0.000 0.782 58 G HN 0.375 nan 8.290 nan 0.000 0.554 59 I N 1.772 122.322 120.570 -0.033 0.000 2.099 59 I HA -0.177 3.992 4.170 -0.002 0.000 0.239 59 I C 2.543 178.656 176.117 -0.007 0.000 1.066 59 I CA 1.391 62.639 61.300 -0.086 0.000 1.324 59 I CB -1.162 36.715 38.000 -0.204 0.000 1.037 59 I HN 0.152 nan 8.210 nan 0.000 0.401 60 N N 1.213 119.913 118.700 -0.001 0.000 2.061 60 N HA -0.153 4.586 4.740 -0.002 0.000 0.193 60 N C 1.772 177.300 175.510 0.030 0.000 1.030 60 N CA 1.782 54.844 53.050 0.019 0.000 0.856 60 N CB -0.849 37.638 38.487 -0.000 0.000 1.023 60 N HN 0.451 nan 8.380 nan 0.000 0.424 61 G N -0.396 108.422 108.800 0.029 0.000 3.141 61 G HA2 0.121 4.080 3.960 -0.002 0.000 0.218 61 G HA3 0.121 4.080 3.960 -0.002 0.000 0.218 61 G C 0.497 175.436 174.900 0.064 0.000 1.170 61 G CA -0.405 44.720 45.100 0.041 0.000 0.769 61 G HN 0.156 nan 8.290 nan 0.000 0.546 62 M N 1.101 120.750 119.600 0.083 0.000 2.250 62 M HA 0.094 4.573 4.480 -0.002 0.000 0.325 62 M C -0.170 176.221 176.300 0.152 0.000 1.084 62 M CA -0.370 55.003 55.300 0.121 0.000 1.161 62 M CB 0.628 33.320 32.600 0.152 0.000 1.481 62 M HN -0.019 nan 8.290 nan 0.000 0.449 63 D N 2.380 122.869 120.400 0.149 0.000 2.451 63 D HA -0.123 4.516 4.640 -0.002 0.000 0.254 63 D C 0.340 176.782 176.300 0.238 0.000 1.204 63 D CA 0.427 54.522 54.000 0.157 0.000 0.896 63 D CB 0.371 41.240 40.800 0.114 0.000 1.136 63 D HN 0.529 nan 8.370 nan 0.000 0.499 64 Y N 5.684 126.031 120.300 0.080 0.000 2.274 64 Y HA -0.136 4.413 4.550 -0.002 0.000 0.290 64 Y C 2.020 177.971 175.900 0.084 0.000 1.145 64 Y CA 1.306 59.465 58.100 0.098 0.000 1.203 64 Y CB 0.096 38.606 38.460 0.083 0.000 0.984 64 Y HN 0.463 nan 8.280 nan 0.000 0.533 65 R N -0.169 120.376 120.500 0.075 0.000 2.096 65 R HA -0.187 4.152 4.340 -0.002 0.000 0.240 65 R C 1.665 177.967 176.300 0.004 0.000 1.139 65 R CA 1.711 57.785 56.100 -0.042 0.000 0.952 65 R CB -0.444 29.842 30.300 -0.023 0.000 0.854 65 R HN 0.354 nan 8.270 nan 0.000 0.436 66 D N 0.102 120.552 120.400 0.084 0.000 2.224 66 D HA -0.072 4.567 4.640 -0.002 0.000 0.205 66 D C 1.980 178.401 176.300 0.201 0.000 0.965 66 D CA 0.675 54.742 54.000 0.112 0.000 0.852 66 D CB -0.053 40.826 40.800 0.131 0.000 0.947 66 D HN 0.012 nan 8.370 nan 0.000 0.494 67 V N 1.428 121.521 119.914 0.298 0.000 2.295 67 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 67 V C 2.283 178.630 176.094 0.421 0.000 1.049 67 V CA 1.031 63.633 62.300 0.502 0.000 1.024 67 V CB -0.108 32.029 31.823 0.524 0.000 0.648 67 V HN 0.188 nan 8.190 nan 0.000 0.447 68 I N 0.797 121.439 120.570 0.120 0.000 2.761 68 I HA -0.008 4.160 4.170 -0.002 0.000 0.261 68 I C 2.478 178.644 176.117 0.081 0.000 1.198 68 I CA 1.521 62.853 61.300 0.053 0.000 1.482 68 I CB -1.675 36.202 38.000 -0.205 0.000 1.100 68 I HN 0.377 nan 8.210 nan 0.000 0.445 69 G N 0.574 109.404 108.800 0.050 0.000 2.484 69 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 69 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 69 G C 1.815 176.729 174.900 0.023 0.000 1.130 69 G CA 0.232 45.349 45.100 0.027 0.000 0.784 69 G HN 0.200 nan 8.290 nan 0.000 0.543 70 R N 1.397 121.911 120.500 0.024 0.000 2.081 70 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 70 R C -0.115 176.137 176.300 -0.079 0.000 1.131 70 R CA 1.368 57.392 56.100 -0.127 0.000 0.960 70 R CB -1.221 28.812 30.300 -0.446 0.000 0.856 70 R HN 0.299 nan 8.270 nan 0.000 0.436 71 P HA -0.116 nan 4.420 nan 0.000 0.215 71 P C 1.202 178.526 177.300 0.040 0.000 1.153 71 P CA 1.055 64.181 63.100 0.043 0.000 0.853 71 P CB 0.011 31.793 31.700 0.137 0.000 0.788 72 V N -0.222 119.719 119.914 0.046 0.000 2.453 72 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 72 V C 2.466 178.577 176.094 0.029 0.000 1.048 72 V CA 1.616 63.944 62.300 0.047 0.000 1.049 72 V CB -1.005 30.847 31.823 0.048 0.000 0.672 72 V HN 0.162 nan 8.190 nan 0.000 0.457 73 E N 0.399 120.599 120.200 0.000 0.000 2.038 73 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 73 E C 2.106 178.683 176.600 -0.037 0.000 1.000 73 E CA 1.578 57.961 56.400 -0.028 0.000 0.803 73 E CB -0.056 29.611 29.700 -0.055 0.000 0.750 73 E HN 0.555 nan 8.360 nan 0.000 0.448 74 N N 0.365 119.064 118.700 -0.003 0.000 2.149 74 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 74 N C 1.547 177.079 175.510 0.036 0.000 1.019 74 N CA 1.295 54.403 53.050 0.097 0.000 0.857 74 N CB -0.478 38.105 38.487 0.160 0.000 0.997 74 N HN 0.219 nan 8.380 nan 0.000 0.426 75 A N 0.658 123.473 122.820 -0.008 0.000 1.858 75 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 75 A C 2.483 180.036 177.584 -0.051 0.000 1.190 75 A CA 1.429 53.456 52.037 -0.017 0.000 0.617 75 A CB -0.916 18.108 19.000 0.041 0.000 0.827 75 A HN 0.094 nan 8.150 nan 0.000 0.443 76 V N 0.159 120.078 119.914 0.010 0.000 2.380 76 V HA -0.272 3.847 4.120 -0.002 0.000 0.251 76 V C 2.736 178.729 176.094 -0.169 0.000 1.063 76 V CA 2.532 64.847 62.300 0.026 0.000 1.055 76 V CB -1.342 30.542 31.823 0.103 0.000 0.657 76 V HN 0.651 nan 8.190 nan 0.000 0.455 77 T N -0.827 113.592 114.554 -0.226 0.000 2.737 77 T HA -0.218 4.131 4.350 -0.002 0.000 0.265 77 T C 1.858 176.346 174.700 -0.353 0.000 1.038 77 T CA 1.631 63.485 62.100 -0.409 0.000 1.144 77 T CB -0.226 68.126 68.868 -0.859 0.000 0.866 77 T HN 0.616 nan 8.240 nan 0.000 0.434 78 E N 0.720 120.818 120.200 -0.170 0.000 2.049 78 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 78 E C 2.523 179.035 176.600 -0.145 0.000 1.007 78 E CA 1.399 57.792 56.400 -0.012 0.000 0.809 78 E CB -0.561 29.178 29.700 0.066 0.000 0.749 78 E HN 0.511 nan 8.360 nan 0.000 0.450 79 G N -0.348 108.169 108.800 -0.471 0.000 2.469 79 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.220 79 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.220 79 G C 1.564 176.056 174.900 -0.680 0.000 1.136 79 G CA 1.498 45.996 45.100 -1.003 0.000 0.759 79 G HN 0.320 nan 8.290 nan 0.000 0.562 80 T N -0.503 113.761 114.554 -0.483 0.000 2.985 80 T HA -0.021 4.328 4.350 -0.002 0.000 0.266 80 T C 1.981 176.568 174.700 -0.188 0.000 1.076 80 T CA 1.235 63.213 62.100 -0.203 0.000 1.135 80 T CB -0.205 68.593 68.868 -0.117 0.000 0.890 80 T HN 0.536 nan 8.240 nan 0.000 0.480 81 H N 0.826 119.686 119.070 -0.349 0.000 2.321 81 H HA -0.008 4.546 4.556 -0.002 0.000 0.300 81 H C 1.512 176.512 175.328 -0.547 0.000 1.087 81 H CA 1.519 57.293 56.048 -0.457 0.000 1.319 81 H CB -0.473 28.937 29.762 -0.588 0.000 1.379 81 H HN 0.337 nan 8.280 nan 0.000 0.501 82 F N -1.077 118.503 119.950 -0.616 0.000 2.387 82 F HA 0.152 4.678 4.527 -0.002 0.000 0.294 82 F C 0.485 175.697 175.800 -0.981 0.000 1.093 82 F CA 0.371 57.782 58.000 -0.981 0.000 1.420 82 F CB 0.198 38.404 39.000 -1.323 0.000 1.086 82 F HN 0.042 nan 8.300 nan 0.000 0.531 83 F N -0.496 119.439 119.950 -0.026 0.000 2.542 83 F HA 0.402 4.928 4.527 -0.002 0.000 0.323 83 F C 1.334 177.120 175.800 -0.023 0.000 1.411 83 F CA -0.977 57.020 58.000 -0.005 0.000 1.124 83 F CB -0.096 38.873 39.000 -0.051 0.000 1.331 83 F HN -0.332 nan 8.300 nan 0.000 0.560 84 R N 1.647 122.184 120.500 0.063 0.000 2.132 84 R HA -0.186 4.153 4.340 -0.002 0.000 0.233 84 R C 1.437 177.782 176.300 0.075 0.000 1.125 84 R CA 2.701 58.819 56.100 0.029 0.000 0.914 84 R CB -0.357 29.933 30.300 -0.016 0.000 0.845 84 R HN 0.462 nan 8.270 nan 0.000 0.431 85 D N 0.250 120.701 120.400 0.084 0.000 2.084 85 D HA -0.148 4.490 4.640 -0.002 0.000 0.196 85 D C 1.213 177.575 176.300 0.103 0.000 0.985 85 D CA 1.144 55.192 54.000 0.080 0.000 0.826 85 D CB -0.600 40.241 40.800 0.068 0.000 0.978 85 D HN 0.325 nan 8.370 nan 0.000 0.456 86 D N -0.247 120.246 120.400 0.155 0.000 2.355 86 D HA -0.029 4.610 4.640 -0.002 0.000 0.218 86 D C 0.353 176.716 176.300 0.104 0.000 1.004 86 D CA -0.247 53.856 54.000 0.172 0.000 0.880 86 D CB -0.366 40.597 40.800 0.272 0.000 0.911 86 D HN 0.095 nan 8.370 nan 0.000 0.528 87 F N 2.870 122.719 119.950 -0.168 0.000 2.557 87 F HA 0.128 4.654 4.527 -0.001 0.000 0.384 87 F C 0.327 176.000 175.800 -0.212 0.000 1.057 87 F CA -0.025 57.701 58.000 -0.456 0.000 1.169 87 F CB 0.085 38.893 39.000 -0.319 0.000 1.070 87 F HN -0.351 nan 8.300 nan 0.000 0.554 88 R N 4.670 124.701 120.500 -0.782 0.000 2.533 88 R HA 0.634 4.973 4.340 -0.002 0.000 0.288 88 R C -1.863 174.120 176.300 -0.528 0.000 1.039 88 R CA -0.959 54.828 56.100 -0.522 0.000 0.909 88 R CB 2.396 32.602 30.300 -0.158 0.000 1.195 88 R HN 0.427 nan 8.270 nan 0.000 0.438 89 V N 2.544 122.162 119.914 -0.493 0.000 2.623 89 V HA 0.149 4.268 4.120 -0.002 0.000 0.304 89 V C -0.327 175.682 176.094 -0.142 0.000 1.054 89 V CA -0.853 61.287 62.300 -0.268 0.000 0.882 89 V CB 2.102 33.762 31.823 -0.272 0.000 1.002 89 V HN 0.703 nan 8.190 nan 0.000 0.424 90 D N 2.645 122.998 120.400 -0.078 0.000 2.414 90 D HA -0.012 4.627 4.640 -0.002 0.000 0.242 90 D C 1.478 177.756 176.300 -0.036 0.000 1.129 90 D CA 0.793 54.763 54.000 -0.051 0.000 0.885 90 D CB 1.693 42.474 40.800 -0.032 0.000 1.198 90 D HN 0.716 nan 8.370 nan 0.000 0.437 91 S N 3.245 118.926 115.700 -0.030 0.000 2.407 91 S HA -0.259 4.210 4.470 -0.002 0.000 0.235 91 S C 1.289 175.884 174.600 -0.007 0.000 1.036 91 S CA 1.652 59.842 58.200 -0.018 0.000 1.013 91 S CB -0.360 62.830 63.200 -0.016 0.000 0.820 91 S HN 0.620 nan 8.310 nan 0.000 0.476 92 N N 1.155 119.851 118.700 -0.007 0.000 2.396 92 N HA 0.157 4.896 4.740 -0.002 0.000 0.180 92 N C 2.006 177.521 175.510 0.008 0.000 1.028 92 N CA 0.680 53.732 53.050 0.002 0.000 0.893 92 N CB -0.322 38.165 38.487 0.001 0.000 0.967 92 N HN 0.614 nan 8.380 nan 0.000 0.440 93 A N 1.883 124.706 122.820 0.006 0.000 1.902 93 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 93 A C 2.036 179.636 177.584 0.026 0.000 1.181 93 A CA 1.254 53.301 52.037 0.017 0.000 0.623 93 A CB -0.198 18.811 19.000 0.016 0.000 0.818 93 A HN 0.165 nan 8.150 nan 0.000 0.443 94 K N -0.269 120.143 120.400 0.020 0.000 2.025 94 K HA -0.018 4.301 4.320 -0.002 0.000 0.207 94 K C 2.363 178.977 176.600 0.024 0.000 1.049 94 K CA 1.059 57.361 56.287 0.025 0.000 0.933 94 K CB -0.367 32.143 32.500 0.016 0.000 0.714 94 K HN 0.411 nan 8.250 nan 0.000 0.438 95 A N 2.338 125.168 122.820 0.018 0.000 1.883 95 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 95 A C 2.103 179.707 177.584 0.032 0.000 1.186 95 A CA 2.236 54.285 52.037 0.020 0.000 0.624 95 A CB -0.443 18.567 19.000 0.016 0.000 0.822 95 A HN 0.239 nan 8.150 nan 0.000 0.444 96 K N -0.020 120.400 120.400 0.033 0.000 2.025 96 K HA -0.060 4.259 4.320 -0.002 0.000 0.207 96 K C 1.564 178.191 176.600 0.045 0.000 1.049 96 K CA 2.155 58.465 56.287 0.039 0.000 0.933 96 K CB -0.885 31.635 32.500 0.033 0.000 0.714 96 K HN 0.192 nan 8.250 nan 0.000 0.438 97 V N 1.239 121.180 119.914 0.045 0.000 2.358 97 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 97 V C 2.506 178.636 176.094 0.060 0.000 1.047 97 V CA 1.876 64.207 62.300 0.053 0.000 1.035 97 V CB -1.061 30.797 31.823 0.059 0.000 0.658 97 V HN 0.517 nan 8.190 nan 0.000 0.452 98 A N 0.633 123.485 122.820 0.054 0.000 1.972 98 A HA -0.042 4.276 4.320 -0.002 0.000 0.219 98 A C 2.362 179.996 177.584 0.083 0.000 1.169 98 A CA 1.812 53.882 52.037 0.054 0.000 0.635 98 A CB -1.023 17.989 19.000 0.020 0.000 0.810 98 A HN 0.527 nan 8.150 nan 0.000 0.446 99 G N -0.298 108.554 108.800 0.088 0.000 2.394 99 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.214 99 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.214 99 G C 1.136 176.114 174.900 0.129 0.000 1.176 99 G CA 1.114 46.297 45.100 0.139 0.000 0.786 99 G HN 0.430 nan 8.290 nan 0.000 0.533 100 D N 0.530 120.972 120.400 0.070 0.000 2.117 100 D HA -0.039 4.600 4.640 -0.002 0.000 0.198 100 D C 2.471 178.769 176.300 -0.003 0.000 0.982 100 D CA 0.380 54.393 54.000 0.023 0.000 0.828 100 D CB -0.148 40.664 40.800 0.020 0.000 0.967 100 D HN 0.337 nan 8.370 nan 0.000 0.464 101 I N 0.138 120.733 120.570 0.041 0.000 2.394 101 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 101 I C 2.058 178.180 176.117 0.008 0.000 1.136 101 I CA 0.472 61.794 61.300 0.037 0.000 1.425 101 I CB -0.081 37.980 38.000 0.102 0.000 1.079 101 I HN -0.072 nan 8.210 nan 0.000 0.425 102 F N 1.744 121.612 119.950 -0.137 0.000 2.186 102 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 102 F C 2.416 178.003 175.800 -0.355 0.000 1.090 102 F CA 1.937 59.813 58.000 -0.208 0.000 1.307 102 F CB -0.415 38.510 39.000 -0.124 0.000 1.019 102 F HN 0.106 nan 8.300 nan 0.000 0.489 103 E N 0.259 120.182 120.200 -0.461 0.000 2.046 103 E HA -0.173 4.175 4.350 -0.002 0.000 0.190 103 E C 2.341 178.535 176.600 -0.677 0.000 0.982 103 E CA 1.679 57.597 56.400 -0.803 0.000 0.800 103 E CB -0.306 29.213 29.700 -0.302 0.000 0.756 103 E HN 0.504 nan 8.360 nan 0.000 0.449 104 I N 0.567 120.922 120.570 -0.358 0.000 2.163 104 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 104 I C 2.444 178.384 176.117 -0.294 0.000 1.081 104 I CA 0.735 61.872 61.300 -0.271 0.000 1.353 104 I CB -0.178 37.728 38.000 -0.156 0.000 1.054 104 I HN 0.059 nan 8.210 nan 0.000 0.407 105 V N 0.048 119.787 119.914 -0.292 0.000 2.332 105 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 105 V C 2.505 178.464 176.094 -0.225 0.000 1.055 105 V CA 2.215 64.334 62.300 -0.301 0.000 1.038 105 V CB -0.622 30.976 31.823 -0.375 0.000 0.651 105 V HN 0.370 nan 8.190 nan 0.000 0.450 106 S N -0.166 115.333 115.700 -0.335 0.000 2.402 106 S HA -0.147 4.322 4.470 -0.002 0.000 0.229 106 S C 2.207 176.631 174.600 -0.293 0.000 1.021 106 S CA 1.506 59.532 58.200 -0.291 0.000 0.974 106 S CB -0.197 62.638 63.200 -0.608 0.000 0.800 106 S HN 0.635 nan 8.310 nan 0.000 0.484 107 S N 1.763 117.219 115.700 -0.407 0.000 2.383 107 S HA 0.033 4.502 4.470 -0.002 0.000 0.227 107 S C 2.220 176.770 174.600 -0.084 0.000 1.026 107 S CA 0.848 58.920 58.200 -0.212 0.000 0.981 107 S CB -0.387 62.683 63.200 -0.217 0.000 0.818 107 S HN 0.602 nan 8.310 nan 0.000 0.472 108 A N 1.067 123.810 122.820 -0.129 0.000 2.015 108 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 108 A C 2.233 179.823 177.584 0.010 0.000 1.163 108 A CA 1.145 53.139 52.037 -0.072 0.000 0.646 108 A CB -0.635 18.281 19.000 -0.141 0.000 0.806 108 A HN 0.356 nan 8.150 nan 0.000 0.448 109 V N -0.439 119.484 119.914 0.015 0.000 2.379 109 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 109 V C 2.513 178.690 176.094 0.138 0.000 1.044 109 V CA 2.018 64.391 62.300 0.122 0.000 1.036 109 V CB -0.644 31.251 31.823 0.121 0.000 0.664 109 V HN 0.570 nan 8.190 nan 0.000 0.453 110 M N -1.358 118.266 119.600 0.040 0.000 2.394 110 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 110 M C 2.049 178.484 176.300 0.224 0.000 1.073 110 M CA 1.509 56.815 55.300 0.009 0.000 1.111 110 M CB -0.282 32.078 32.600 -0.401 0.000 1.401 110 M HN 0.563 nan 8.290 nan 0.000 0.448 111 W N 1.952 123.245 121.300 -0.011 0.000 2.353 111 W HA -0.232 4.427 4.660 -0.002 0.000 0.319 111 W C 1.607 178.122 176.519 -0.006 0.000 1.207 111 W CA 1.705 59.055 57.345 0.009 0.000 1.291 111 W CB -0.439 28.986 29.460 -0.058 0.000 1.159 111 W HN 0.241 nan 8.180 nan 0.000 0.478 112 N N 0.283 119.003 118.700 0.034 0.000 2.289 112 N HA -0.152 4.586 4.740 -0.002 0.000 0.184 112 N C 1.687 177.153 175.510 -0.073 0.000 1.016 112 N CA 1.737 54.590 53.050 -0.329 0.000 0.872 112 N CB -1.041 36.721 38.487 -1.209 0.000 0.973 112 N HN 0.094 nan 8.380 nan 0.000 0.433 113 C N 0.600 120.013 119.300 0.189 0.000 2.548 113 C HA -0.000 4.458 4.460 -0.002 0.000 0.284 113 C C 2.799 178.000 174.990 0.352 0.000 1.252 113 C CA 0.672 59.882 59.018 0.321 0.000 1.725 113 C CB -1.330 26.396 27.740 -0.023 0.000 2.098 113 C HN 0.505 nan 8.230 nan 0.000 0.471 114 A N 0.995 123.954 122.820 0.232 0.000 1.935 114 A HA -0.306 4.013 4.320 -0.002 0.000 0.224 114 A C 2.315 179.989 177.584 0.150 0.000 1.324 114 A CA 3.471 55.602 52.037 0.156 0.000 0.686 114 A CB -1.383 17.654 19.000 0.062 0.000 0.837 114 A HN 0.765 nan 8.150 nan 0.000 0.481 115 A N -0.983 121.822 122.820 -0.024 0.000 1.865 115 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 115 A C 2.251 179.883 177.584 0.080 0.000 1.191 115 A CA 2.191 54.198 52.037 -0.050 0.000 0.623 115 A CB -0.592 18.301 19.000 -0.177 0.000 0.826 115 A HN 0.621 nan 8.150 nan 0.000 0.444 116 R N -1.283 119.300 120.500 0.139 0.000 2.096 116 R HA -0.211 4.128 4.340 -0.002 0.000 0.240 116 R C 2.205 178.616 176.300 0.185 0.000 1.139 116 R CA 2.007 58.169 56.100 0.105 0.000 0.952 116 R CB -0.456 29.920 30.300 0.128 0.000 0.854 116 R HN 0.833 nan 8.270 nan 0.000 0.436 117 W N 1.692 123.118 121.300 0.210 0.000 2.355 117 W HA -0.191 4.468 4.660 -0.002 0.000 0.309 117 W C 1.047 177.643 176.519 0.128 0.000 1.206 117 W CA 1.582 59.071 57.345 0.240 0.000 1.284 117 W CB -0.559 29.034 29.460 0.222 0.000 1.145 117 W HN 0.179 nan 8.180 nan 0.000 0.502 118 N N 0.536 119.378 118.700 0.237 0.000 2.084 118 N HA -0.197 4.542 4.740 -0.002 0.000 0.190 118 N C 2.014 177.518 175.510 -0.010 0.000 1.030 118 N CA 2.068 55.181 53.050 0.105 0.000 0.849 118 N CB -1.136 37.455 38.487 0.174 0.000 1.012 118 N HN 0.063 nan 8.380 nan 0.000 0.423 119 S N 0.507 116.216 115.700 0.015 0.000 2.365 119 S HA -0.127 4.341 4.470 -0.002 0.000 0.225 119 S C 1.862 176.437 174.600 -0.042 0.000 1.039 119 S CA 0.979 59.173 58.200 -0.009 0.000 1.033 119 S CB -0.419 62.774 63.200 -0.012 0.000 0.887 119 S HN 0.284 nan 8.310 nan 0.000 0.447 120 L N 1.455 122.642 121.223 -0.060 0.000 2.017 120 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 120 L C 2.279 179.028 176.870 -0.203 0.000 1.073 120 L CA 1.968 56.754 54.840 -0.091 0.000 0.745 120 L CB -0.655 41.373 42.059 -0.052 0.000 0.894 120 L HN 0.286 nan 8.230 nan 0.000 0.432 121 M N -1.247 118.153 119.600 -0.333 0.000 2.202 121 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 121 M C 2.178 178.397 176.300 -0.134 0.000 1.063 121 M CA 1.260 56.387 55.300 -0.289 0.000 1.097 121 M CB -1.182 31.247 32.600 -0.285 0.000 1.382 121 M HN 0.167 nan 8.290 nan 0.000 0.413 122 V N -0.601 119.262 119.914 -0.086 0.000 3.623 122 V HA 0.142 4.260 4.120 -0.002 0.000 0.271 122 V C 1.363 177.437 176.094 -0.034 0.000 1.248 122 V CA 1.045 63.322 62.300 -0.038 0.000 1.156 122 V CB -0.286 31.534 31.823 -0.004 0.000 0.870 122 V HN 0.748 nan 8.190 nan 0.000 0.453 123 G N 0.464 109.235 108.800 -0.048 0.000 2.130 123 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 123 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 123 G C -0.005 174.882 174.900 -0.021 0.000 0.999 123 G CA 0.272 45.351 45.100 -0.035 0.000 0.686 123 G HN 0.525 nan 8.290 nan 0.000 0.515 124 E N -0.333 119.856 120.200 -0.018 0.000 2.790 124 E HA 0.574 4.923 4.350 -0.002 0.000 0.256 124 E C 1.441 178.041 176.600 -0.001 0.000 1.246 124 E CA -0.525 55.870 56.400 -0.009 0.000 1.041 124 E CB 0.393 30.087 29.700 -0.009 0.000 1.272 124 E HN 0.319 nan 8.360 nan 0.000 0.603 125 G N 0.005 108.807 108.800 0.004 0.000 2.570 125 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.276 125 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.276 125 G C -1.138 173.811 174.900 0.081 0.000 1.346 125 G CA -0.548 44.571 45.100 0.031 0.000 1.034 125 G HN 0.512 nan 8.290 nan 0.000 0.512 126 W N 1.647 122.908 121.300 -0.064 0.000 2.289 126 W HA 0.417 5.076 4.660 -0.002 0.000 0.342 126 W C -0.015 176.486 176.519 -0.030 0.000 0.958 126 W CA -1.002 56.300 57.345 -0.072 0.000 1.492 126 W CB 0.122 29.524 29.460 -0.097 0.000 1.336 126 W HN 0.402 nan 8.180 nan 0.000 0.371 127 R N 2.241 122.415 120.500 -0.543 0.000 2.697 127 R HA -0.031 4.308 4.340 -0.002 0.000 0.265 127 R C 0.752 176.724 176.300 -0.547 0.000 1.009 127 R CA 0.794 56.637 56.100 -0.429 0.000 1.099 127 R CB 0.457 30.577 30.300 -0.299 0.000 0.965 127 R HN 0.374 nan 8.270 nan 0.000 0.428 128 S N 1.290 116.853 115.700 -0.229 0.000 2.819 128 S HA 0.074 4.543 4.470 -0.002 0.000 0.249 128 S C -0.527 174.029 174.600 -0.073 0.000 1.030 128 S CA -0.461 57.664 58.200 -0.125 0.000 1.052 128 S CB 0.712 63.893 63.200 -0.031 0.000 1.017 128 S HN 0.441 nan 8.310 nan 0.000 0.576 129 Q N 2.384 122.155 119.800 -0.048 0.000 2.381 129 Q HA 0.451 4.790 4.340 -0.002 0.000 0.263 129 Q C -2.870 173.149 176.000 0.032 0.000 1.030 129 Q CA -1.899 53.895 55.803 -0.015 0.000 0.772 129 Q CB 1.015 29.759 28.738 0.010 0.000 1.232 129 Q HN 0.140 nan 8.270 nan 0.000 0.476 130 P HA 0.194 nan 4.420 nan 0.000 0.274 130 P C -0.178 176.965 177.300 -0.261 0.000 1.246 130 P CA -0.590 62.394 63.100 -0.192 0.000 0.795 130 P CB 0.855 32.353 31.700 -0.336 0.000 1.006 131 R N 0.896 121.235 120.500 -0.268 0.000 2.491 131 R HA 0.291 4.629 4.340 -0.002 0.000 0.283 131 R C -1.074 175.034 176.300 -0.320 0.000 1.072 131 R CA 0.337 56.342 56.100 -0.159 0.000 1.048 131 R CB -0.023 30.230 30.300 -0.078 0.000 0.983 131 R HN 0.404 nan 8.270 nan 0.000 0.450 132 Y N 0.674 121.095 120.300 0.202 0.000 2.513 132 Y HA 0.183 4.732 4.550 -0.002 0.000 0.340 132 Y C -0.191 175.871 175.900 0.270 0.000 1.055 132 Y CA -0.731 57.519 58.100 0.249 0.000 1.020 132 Y CB 2.340 40.985 38.460 0.309 0.000 1.301 132 Y HN 0.604 nan 8.280 nan 0.000 0.453 133 S N 2.858 118.719 115.700 0.269 0.000 2.626 133 S HA -0.002 4.467 4.470 -0.002 0.000 0.303 133 S C 0.319 174.712 174.600 -0.345 0.000 1.256 133 S CA -0.113 58.091 58.200 0.008 0.000 1.069 133 S CB -0.018 63.185 63.200 0.005 0.000 0.807 133 S HN 0.508 nan 8.310 nan 0.000 0.500 134 R N 3.676 123.827 120.500 -0.581 0.000 2.401 134 R HA 0.153 4.491 4.340 -0.002 0.000 0.299 134 R C -2.601 173.190 176.300 -0.848 0.000 1.064 134 R CA -1.420 53.896 56.100 -1.307 0.000 1.000 134 R CB 0.012 29.776 30.300 -0.894 0.000 0.973 134 R HN 0.290 nan 8.270 nan 0.000 0.438 135 P HA 0.011 nan 4.420 nan 0.000 0.268 135 P C 0.193 177.299 177.300 -0.322 0.000 1.205 135 P CA 0.049 62.884 63.100 -0.442 0.000 0.771 135 P CB 0.998 32.526 31.700 -0.286 0.000 0.858 136 T N -0.471 113.973 114.554 -0.184 0.000 3.081 136 T HA 0.106 4.455 4.350 -0.002 0.000 0.250 136 T C 0.726 175.361 174.700 -0.109 0.000 1.100 136 T CA -0.088 61.927 62.100 -0.142 0.000 1.038 136 T CB -0.288 68.520 68.868 -0.099 0.000 0.962 136 T HN 0.075 nan 8.240 nan 0.000 0.516 137 L N 2.635 123.805 121.223 -0.088 0.000 2.467 137 L HA 0.386 4.725 4.340 -0.002 0.000 0.270 137 L C 0.534 177.340 176.870 -0.106 0.000 1.205 137 L CA -0.017 54.790 54.840 -0.054 0.000 0.828 137 L CB 0.913 43.000 42.059 0.046 0.000 1.101 137 L HN 0.171 nan 8.230 nan 0.000 0.479 138 S N 5.105 120.759 115.700 -0.078 0.000 2.422 138 S HA 0.375 4.844 4.470 -0.002 0.000 0.283 138 S C -2.228 172.309 174.600 -0.105 0.000 1.163 138 S CA -1.272 56.876 58.200 -0.088 0.000 1.054 138 S CB -0.041 63.123 63.200 -0.060 0.000 0.967 138 S HN 0.481 nan 8.310 nan 0.000 0.499 139 P HA 0.084 nan 4.420 nan 0.000 0.264 139 P C -0.962 176.275 177.300 -0.104 0.000 1.179 139 P CA 0.224 63.223 63.100 -0.169 0.000 0.763 139 P CB 0.509 32.114 31.700 -0.159 0.000 0.806 140 S N 2.631 118.274 115.700 -0.094 0.000 2.563 140 S HA 0.437 4.906 4.470 -0.002 0.000 0.279 140 S C -2.365 172.213 174.600 -0.036 0.000 1.155 140 S CA -1.268 56.902 58.200 -0.049 0.000 0.928 140 S CB 1.149 64.333 63.200 -0.026 0.000 1.107 140 S HN 0.077 nan 8.310 nan 0.000 0.462 141 P HA -0.035 nan 4.420 nan 0.000 0.222 141 P C 0.901 178.209 177.300 0.013 0.000 1.142 141 P CA 0.874 63.972 63.100 -0.003 0.000 0.788 141 P CB 0.020 31.721 31.700 0.003 0.000 0.767 142 R N -0.775 119.731 120.500 0.011 0.000 2.236 142 R HA 0.073 4.412 4.340 -0.002 0.000 0.208 142 R C 1.977 178.302 176.300 0.040 0.000 1.036 142 R CA 0.643 56.754 56.100 0.018 0.000 1.001 142 R CB -0.231 30.074 30.300 0.009 0.000 0.896 142 R HN 0.165 nan 8.270 nan 0.000 0.464 143 R N 0.256 120.797 120.500 0.069 0.000 2.317 143 R HA 0.071 4.410 4.340 -0.002 0.000 0.208 143 R C 0.178 176.653 176.300 0.293 0.000 0.914 143 R CA -0.020 56.176 56.100 0.159 0.000 1.060 143 R CB 0.284 30.698 30.300 0.188 0.000 1.015 143 R HN 0.239 nan 8.270 nan 0.000 0.498 144 Q N 0.566 120.481 119.800 0.191 0.000 2.540 144 Q HA 0.142 4.481 4.340 -0.002 0.000 0.256 144 Q C -0.230 175.843 176.000 0.121 0.000 1.084 144 Q CA 0.314 56.248 55.803 0.218 0.000 0.956 144 Q CB 0.995 29.788 28.738 0.092 0.000 1.303 144 Q HN 0.034 nan 8.270 nan 0.000 0.509 145 V N -2.876 117.092 119.914 0.089 0.000 2.971 145 V HA 0.891 5.010 4.120 -0.002 0.000 0.309 145 V C -1.207 174.842 176.094 -0.075 0.000 1.130 145 V CA -1.105 61.179 62.300 -0.027 0.000 0.964 145 V CB 1.724 33.523 31.823 -0.040 0.000 1.029 145 V HN 0.818 nan 8.190 nan 0.000 0.427 146 A N 2.503 125.230 122.820 -0.155 0.000 2.312 146 A HA 0.872 5.190 4.320 -0.002 0.000 0.326 146 A C -0.544 177.082 177.584 0.069 0.000 1.172 146 A CA -0.754 51.218 52.037 -0.109 0.000 0.821 146 A CB 1.680 20.439 19.000 -0.401 0.000 1.166 146 A HN 1.443 nan 8.150 nan 0.000 0.493 147 V N 4.045 124.079 119.914 0.200 0.000 2.328 147 V HA 0.252 4.371 4.120 -0.002 0.000 0.278 147 V C -0.845 175.456 176.094 0.344 0.000 1.021 147 V CA -0.446 61.998 62.300 0.239 0.000 0.838 147 V CB 1.027 33.002 31.823 0.254 0.000 0.999 147 V HN 0.662 nan 8.190 nan 0.000 0.447 148 L N 4.821 126.149 121.223 0.175 0.000 2.272 148 L HA 0.392 4.731 4.340 -0.002 0.000 0.284 148 L C 0.430 177.306 176.870 0.009 0.000 1.045 148 L CA -0.342 54.581 54.840 0.137 0.000 0.842 148 L CB 0.452 42.565 42.059 0.090 0.000 1.224 148 L HN 0.577 nan 8.230 nan 0.000 0.430 149 N N 4.066 122.766 118.700 -0.000 0.000 2.406 149 N HA 0.062 4.801 4.740 -0.002 0.000 0.274 149 N C -0.305 175.089 175.510 -0.192 0.000 1.249 149 N CA 0.177 53.174 53.050 -0.089 0.000 0.951 149 N CB 0.174 38.594 38.487 -0.113 0.000 1.241 149 N HN 0.469 nan 8.380 nan 0.000 0.485 150 L N 4.887 125.942 121.223 -0.280 0.000 2.426 150 L HA 0.349 4.688 4.340 -0.002 0.000 0.271 150 L C -1.622 174.993 176.870 -0.425 0.000 1.169 150 L CA -1.491 53.011 54.840 -0.562 0.000 0.836 150 L CB 0.603 42.358 42.059 -0.505 0.000 1.112 150 L HN 0.442 nan 8.230 nan 0.000 0.465 151 P HA 0.255 nan 4.420 nan 0.000 0.281 151 P C -1.004 176.232 177.300 -0.107 0.000 1.264 151 P CA -0.875 62.053 63.100 -0.286 0.000 0.824 151 P CB 0.791 32.294 31.700 -0.328 0.000 1.092 152 R N 0.353 120.833 120.500 -0.034 0.000 2.640 152 R HA 0.112 4.451 4.340 -0.002 0.000 0.270 152 R C 0.786 177.122 176.300 0.060 0.000 1.024 152 R CA 0.773 56.888 56.100 0.026 0.000 1.085 152 R CB -0.437 29.878 30.300 0.025 0.000 0.963 152 R HN 0.673 nan 8.270 nan 0.000 0.426 153 S N 0.865 116.617 115.700 0.087 0.000 2.931 153 S HA -0.194 4.275 4.470 -0.002 0.000 0.271 153 S C -0.136 174.538 174.600 0.123 0.000 1.309 153 S CA 0.473 58.726 58.200 0.088 0.000 1.181 153 S CB -1.050 62.192 63.200 0.070 0.000 1.435 153 S HN 0.524 nan 8.310 nan 0.000 0.670 154 F N 2.787 122.719 119.950 -0.031 0.000 2.380 154 F HA 0.586 5.112 4.527 -0.002 0.000 0.325 154 F C 0.281 176.087 175.800 0.010 0.000 1.136 154 F CA -0.343 57.632 58.000 -0.042 0.000 1.171 154 F CB 0.877 39.810 39.000 -0.111 0.000 1.230 154 F HN 0.197 nan 8.300 nan 0.000 0.554 155 D N 4.939 124.888 120.400 -0.751 0.000 2.492 155 D HA 0.094 4.733 4.640 -0.002 0.000 0.248 155 D C 0.590 176.367 176.300 -0.872 0.000 1.101 155 D CA -0.567 53.076 54.000 -0.595 0.000 0.840 155 D CB 0.763 41.277 40.800 -0.477 0.000 1.209 155 D HN 0.714 nan 8.370 nan 0.000 0.524 156 W N 3.556 124.681 121.300 -0.292 0.000 2.699 156 W HA 0.001 4.660 4.660 -0.002 0.000 0.249 156 W C 0.200 176.680 176.519 -0.064 0.000 1.280 156 W CA -0.070 57.248 57.345 -0.046 0.000 1.345 156 W CB -0.667 28.866 29.460 0.122 0.000 1.128 156 W HN 0.130 nan 8.180 nan 0.000 0.642 157 V N 2.684 122.203 119.914 -0.658 0.000 2.809 157 V HA -0.271 3.848 4.120 -0.002 0.000 0.256 157 V C 2.785 178.758 176.094 -0.202 0.000 1.080 157 V CA 2.412 64.359 62.300 -0.588 0.000 1.102 157 V CB -0.849 30.530 31.823 -0.741 0.000 0.705 157 V HN 0.352 nan 8.190 nan 0.000 0.475 158 S N -0.450 115.121 115.700 -0.216 0.000 2.603 158 S HA 0.026 4.495 4.470 -0.002 0.000 0.229 158 S C 1.687 176.344 174.600 0.096 0.000 0.972 158 S CA 0.784 58.934 58.200 -0.082 0.000 0.935 158 S CB -0.456 62.656 63.200 -0.148 0.000 0.769 158 S HN 0.564 nan 8.310 nan 0.000 0.536 159 L N 0.246 121.583 121.223 0.191 0.000 2.240 159 L HA 0.251 4.590 4.340 -0.002 0.000 0.211 159 L C 0.926 177.894 176.870 0.164 0.000 1.106 159 L CA 0.302 55.293 54.840 0.251 0.000 0.793 159 L CB -0.372 41.882 42.059 0.325 0.000 0.927 159 L HN 0.301 nan 8.230 nan 0.000 0.446 160 L N 0.673 121.979 121.223 0.139 0.000 2.452 160 L HA 0.119 4.458 4.340 -0.002 0.000 0.267 160 L C 0.296 177.208 176.870 0.070 0.000 1.188 160 L CA -0.540 54.364 54.840 0.107 0.000 0.821 160 L CB 0.842 42.962 42.059 0.102 0.000 1.102 160 L HN -0.111 nan 8.230 nan 0.000 0.470 161 V N 0.338 120.289 119.914 0.061 0.000 2.843 161 V HA 0.073 4.192 4.120 -0.002 0.000 0.305 161 V C -1.750 174.365 176.094 0.034 0.000 1.065 161 V CA -1.041 61.288 62.300 0.047 0.000 1.116 161 V CB 0.182 32.030 31.823 0.042 0.000 0.968 161 V HN 0.643 nan 8.190 nan 0.000 0.487 162 P HA -0.137 nan 4.420 nan 0.000 0.216 162 P C 1.397 178.706 177.300 0.015 0.000 1.150 162 P CA 1.705 64.816 63.100 0.018 0.000 0.843 162 P CB 0.117 31.829 31.700 0.019 0.000 0.787 163 E N -0.807 119.404 120.200 0.018 0.000 2.171 163 E HA -0.151 4.198 4.350 -0.002 0.000 0.197 163 E C 1.978 178.587 176.600 0.016 0.000 0.997 163 E CA 1.687 58.096 56.400 0.016 0.000 0.810 163 E CB -0.855 28.855 29.700 0.018 0.000 0.738 163 E HN 0.223 nan 8.360 nan 0.000 0.467 164 S N -0.159 115.552 115.700 0.019 0.000 2.441 164 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 164 S C 1.663 176.268 174.600 0.008 0.000 1.043 164 S CA 0.075 58.287 58.200 0.020 0.000 0.948 164 S CB 0.059 63.280 63.200 0.034 0.000 0.810 164 S HN 0.236 nan 8.310 nan 0.000 0.504 165 Q N 0.789 120.588 119.800 -0.002 0.000 2.248 165 Q HA -0.212 4.126 4.340 -0.002 0.000 0.208 165 Q C 1.927 177.913 176.000 -0.022 0.000 0.984 165 Q CA 1.383 57.167 55.803 -0.032 0.000 0.875 165 Q CB -0.127 28.588 28.738 -0.038 0.000 0.910 165 Q HN 0.406 nan 8.270 nan 0.000 0.433 166 E N 0.369 120.567 120.200 -0.004 0.000 2.086 166 E HA -0.088 4.260 4.350 -0.002 0.000 0.190 166 E C 1.816 178.426 176.600 0.018 0.000 0.975 166 E CA 0.796 57.199 56.400 0.005 0.000 0.813 166 E CB 0.080 29.785 29.700 0.009 0.000 0.768 166 E HN 0.129 nan 8.360 nan 0.000 0.457 167 V N 1.066 120.991 119.914 0.019 0.000 2.913 167 V HA -0.071 4.048 4.120 -0.002 0.000 0.260 167 V C 1.693 177.813 176.094 0.044 0.000 1.098 167 V CA 1.048 63.366 62.300 0.030 0.000 1.121 167 V CB -0.560 31.272 31.823 0.016 0.000 0.714 167 V HN 0.247 nan 8.190 nan 0.000 0.487 168 I N 0.368 120.953 120.570 0.026 0.000 3.731 168 I HA 0.126 4.294 4.170 -0.002 0.000 0.316 168 I C 1.385 177.531 176.117 0.048 0.000 1.395 168 I CA 0.558 61.880 61.300 0.036 0.000 1.294 168 I CB -0.151 37.832 38.000 -0.028 0.000 1.238 168 I HN 0.300 nan 8.210 nan 0.000 0.437 169 E N 0.024 120.267 120.200 0.071 0.000 2.521 169 E HA -0.033 4.316 4.350 -0.002 0.000 0.199 169 E C 1.478 178.108 176.600 0.051 0.000 1.006 169 E CA 0.090 56.518 56.400 0.047 0.000 1.630 169 E CB 0.140 29.846 29.700 0.011 0.000 2.725 169 E HN 0.300 nan 8.360 nan 0.000 1.103 170 E N 0.221 120.460 120.200 0.065 0.000 2.065 170 E HA -0.239 4.110 4.350 -0.002 0.000 0.201 170 E C 1.536 178.196 176.600 0.099 0.000 1.016 170 E CA 1.934 58.376 56.400 0.070 0.000 0.818 170 E CB -0.174 29.573 29.700 0.078 0.000 0.749 170 E HN 0.260 nan 8.360 nan 0.000 0.453 171 F N 0.852 120.799 119.950 -0.005 0.000 2.163 171 F HA -0.056 4.470 4.527 -0.002 0.000 0.297 171 F C 2.433 178.230 175.800 -0.004 0.000 1.094 171 F CA 1.314 59.313 58.000 -0.002 0.000 1.290 171 F CB 0.040 39.039 39.000 -0.001 0.000 1.017 171 F HN -0.223 nan 8.300 nan 0.000 0.483 172 R N 0.065 120.621 120.500 0.094 0.000 2.096 172 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 172 R C 2.429 178.678 176.300 -0.084 0.000 1.127 172 R CA 1.162 57.253 56.100 -0.016 0.000 0.968 172 R CB -0.603 29.721 30.300 0.041 0.000 0.861 172 R HN 0.403 nan 8.270 nan 0.000 0.440 173 A N 0.254 123.043 122.820 -0.052 0.000 1.851 173 A HA -0.083 4.235 4.320 -0.002 0.000 0.216 173 A C 1.819 179.352 177.584 -0.085 0.000 1.195 173 A CA 1.599 53.604 52.037 -0.053 0.000 0.622 173 A CB -1.146 17.838 19.000 -0.026 0.000 0.831 173 A HN 0.465 nan 8.150 nan 0.000 0.444 174 G N -1.169 107.564 108.800 -0.111 0.000 3.266 174 G HA2 0.353 4.312 3.960 -0.002 0.000 0.238 174 G HA3 0.353 4.312 3.960 -0.002 0.000 0.238 174 G C 0.167 174.950 174.900 -0.196 0.000 1.076 174 G CA 0.508 45.529 45.100 -0.131 0.000 1.804 174 G HN 0.672 nan 8.290 nan 0.000 0.600 175 L N -1.391 119.733 121.223 -0.165 0.000 3.616 175 L HA 0.379 4.718 4.340 -0.002 0.000 0.363 175 L C 0.271 177.081 176.870 -0.101 0.000 1.344 175 L CA -0.368 54.367 54.840 -0.175 0.000 0.997 175 L CB 0.056 41.946 42.059 -0.281 0.000 1.365 175 L HN 0.218 nan 8.230 nan 0.000 0.607 180 L N -1.907 119.307 121.223 -0.015 0.000 2.327 180 L HA 1.084 5.423 4.340 -0.002 0.000 0.258 180 L C 0.178 177.039 176.870 -0.015 0.000 1.024 180 L CA -0.783 54.050 54.840 -0.011 0.000 0.825 180 L CB 1.951 44.004 42.059 -0.009 0.000 1.386 180 L HN 0.190 nan 8.230 nan 0.000 0.417 181 G N 0.570 109.368 108.800 -0.003 0.000 2.664 181 G HA2 0.578 4.537 3.960 -0.002 0.000 0.303 181 G HA3 0.578 4.537 3.960 -0.002 0.000 0.303 181 G C -2.019 172.899 174.900 0.031 0.000 1.243 181 G CA -0.428 44.672 45.100 -0.000 0.000 0.826 181 G HN 0.708 nan 8.290 nan 0.000 0.498 182 L N 1.561 122.810 121.223 0.045 0.000 2.392 182 L HA 0.448 4.787 4.340 -0.002 0.000 0.262 182 L C -2.378 174.537 176.870 0.075 0.000 1.498 182 L CA -1.136 53.758 54.840 0.090 0.000 0.820 182 L CB 0.827 42.960 42.059 0.122 0.000 0.990 182 L HN 0.387 nan 8.230 nan 0.000 0.520 183 P HA 0.493 nan 4.420 nan 0.000 0.272 183 P C -0.711 176.627 177.300 0.064 0.000 1.240 183 P CA -0.029 63.092 63.100 0.036 0.000 0.791 183 P CB 0.732 32.453 31.700 0.036 0.000 0.978 184 T N -2.859 111.679 114.554 -0.026 0.000 2.863 184 T HA 0.542 4.890 4.350 -0.002 0.000 0.285 184 T C 0.184 174.887 174.700 0.006 0.000 1.009 184 T CA -0.567 61.516 62.100 -0.029 0.000 0.989 184 T CB 1.830 70.440 68.868 -0.430 0.000 1.004 184 T HN 0.336 nan 8.240 nan 0.000 0.455 185 S N 0.893 116.714 115.700 0.202 0.000 4.311 185 S HA 0.806 5.275 4.470 -0.002 0.000 0.200 185 S C -0.277 174.540 174.600 0.361 0.000 1.007 185 S CA -0.260 58.067 58.200 0.211 0.000 1.754 185 S CB 0.907 64.234 63.200 0.212 0.000 0.728 185 S HN 1.081 nan 8.310 nan 0.000 0.760 186 T N 1.699 116.473 114.554 0.367 0.000 3.047 186 T HA 0.612 4.961 4.350 -0.002 0.000 0.340 186 T C -3.099 171.757 174.700 0.259 0.000 1.421 186 T CA -1.087 61.249 62.100 0.393 0.000 1.090 186 T CB 1.285 70.389 68.868 0.393 0.000 1.292 186 T HN 0.259 nan 8.240 nan 0.000 0.480 187 P HA 0.398 nan 4.420 nan 0.000 0.274 187 P C 0.193 177.492 177.300 -0.003 0.000 1.256 187 P CA -0.294 62.830 63.100 0.040 0.000 0.795 187 P CB 0.591 32.140 31.700 -0.250 0.000 1.038 188 D N -0.639 119.727 120.400 -0.057 0.000 2.178 188 D HA 0.004 4.643 4.640 -0.002 0.000 0.202 188 D C 0.496 176.763 176.300 -0.055 0.000 0.974 188 D CA 1.316 55.309 54.000 -0.013 0.000 0.841 188 D CB 0.028 40.882 40.800 0.089 0.000 0.953 188 D HN 0.159 nan 8.370 nan 0.000 0.478 189 L N -0.749 120.388 121.223 -0.144 0.000 2.513 189 L HA 0.581 4.920 4.340 -0.002 0.000 0.261 189 L C -1.996 174.735 176.870 -0.231 0.000 0.945 189 L CA -0.643 54.111 54.840 -0.144 0.000 0.848 189 L CB 2.028 44.045 42.059 -0.069 0.000 1.334 189 L HN -0.151 nan 8.230 nan 0.000 0.407 190 A N 3.882 126.608 122.820 -0.156 0.000 2.386 190 A HA 0.803 5.122 4.320 -0.002 0.000 0.311 190 A C -1.511 176.022 177.584 -0.085 0.000 1.068 190 A CA -0.537 51.408 52.037 -0.154 0.000 0.743 190 A CB 2.023 20.971 19.000 -0.086 0.000 1.258 190 A HN 0.421 nan 8.150 nan 0.000 0.429 191 V N 3.214 123.077 119.914 -0.085 0.000 2.311 191 V HA 0.473 4.592 4.120 -0.002 0.000 0.275 191 V C 0.104 176.198 176.094 -0.001 0.000 1.022 191 V CA -0.412 61.889 62.300 0.002 0.000 0.830 191 V CB 0.871 32.746 31.823 0.087 0.000 1.012 191 V HN 0.958 nan 8.190 nan 0.000 0.452 192 V N 3.615 123.523 119.914 -0.011 0.000 2.630 192 V HA 0.684 4.803 4.120 -0.002 0.000 0.305 192 V C 0.114 176.176 176.094 -0.053 0.000 1.046 192 V CA -0.820 61.463 62.300 -0.028 0.000 0.934 192 V CB 1.734 33.540 31.823 -0.029 0.000 1.003 192 V HN 0.398 nan 8.190 nan 0.000 0.451 193 V N 4.643 124.531 119.914 -0.043 0.000 2.673 193 V HA 0.048 4.167 4.120 -0.002 0.000 0.303 193 V C 0.567 176.604 176.094 -0.095 0.000 1.046 193 V CA 0.046 62.317 62.300 -0.049 0.000 1.126 193 V CB 0.859 32.666 31.823 -0.026 0.000 0.934 193 V HN 0.833 nan 8.190 nan 0.000 0.487 194 L N 9.118 130.268 121.223 -0.121 0.000 2.455 194 L HA 0.343 4.682 4.340 -0.002 0.000 0.272 194 L C -2.092 174.703 176.870 -0.125 0.000 1.174 194 L CA -0.952 53.754 54.840 -0.224 0.000 0.869 194 L CB 0.566 42.467 42.059 -0.264 0.000 1.130 194 L HN 0.458 nan 8.230 nan 0.000 0.474 195 P HA 0.107 nan 4.420 nan 0.000 0.271 195 P C 0.227 177.553 177.300 0.043 0.000 1.216 195 P CA -0.245 62.852 63.100 -0.005 0.000 0.776 195 P CB 0.571 32.298 31.700 0.046 0.000 0.881 196 E N 1.600 121.822 120.200 0.037 0.000 2.065 196 E HA -0.300 4.049 4.350 -0.002 0.000 0.201 196 E C 1.462 178.087 176.600 0.043 0.000 1.016 196 E CA 1.897 58.317 56.400 0.034 0.000 0.818 196 E CB -0.207 29.506 29.700 0.021 0.000 0.749 196 E HN 0.576 nan 8.360 nan 0.000 0.453 197 E N 0.034 120.262 120.200 0.047 0.000 2.136 197 E HA -0.222 4.126 4.350 -0.002 0.000 0.208 197 E C 1.660 178.223 176.600 -0.062 0.000 1.035 197 E CA 1.701 58.092 56.400 -0.015 0.000 0.838 197 E CB -0.379 29.314 29.700 -0.011 0.000 0.748 197 E HN 0.282 nan 8.360 nan 0.000 0.459 198 F N 0.366 120.309 119.950 -0.012 0.000 2.765 198 F HA 0.125 4.651 4.527 -0.002 0.000 0.302 198 F C 1.816 177.612 175.800 -0.006 0.000 1.111 198 F CA 0.154 58.160 58.000 0.009 0.000 1.359 198 F CB 0.213 39.158 39.000 -0.092 0.000 1.097 198 F HN -0.070 nan 8.300 nan 0.000 0.577 199 Q N -0.182 119.690 119.800 0.120 0.000 2.439 199 Q HA -0.157 4.182 4.340 -0.002 0.000 0.211 199 Q C 1.194 177.251 176.000 0.095 0.000 0.978 199 Q CA 0.728 56.575 55.803 0.074 0.000 0.897 199 Q CB -0.112 28.648 28.738 0.037 0.000 0.956 199 Q HN 0.271 nan 8.270 nan 0.000 0.483 200 N N 0.053 118.818 118.700 0.108 0.000 2.171 200 N HA 0.025 4.764 4.740 -0.002 0.000 0.212 200 N C -0.987 174.603 175.510 0.134 0.000 1.184 200 N CA 0.144 53.250 53.050 0.093 0.000 0.888 200 N CB 0.725 39.239 38.487 0.045 0.000 1.038 200 N HN 0.090 nan 8.380 nan 0.000 0.517 201 D N 0.502 121.046 120.400 0.240 0.000 2.302 201 D HA 0.123 4.762 4.640 -0.002 0.000 0.248 201 D C 1.118 177.599 176.300 0.303 0.000 1.094 201 D CA 0.067 54.245 54.000 0.296 0.000 0.897 201 D CB 1.286 42.386 40.800 0.500 0.000 1.200 201 D HN 0.073 nan 8.370 nan 0.000 0.429 202 E N 1.079 121.375 120.200 0.161 0.000 2.230 202 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 202 E C 1.920 178.528 176.600 0.013 0.000 0.987 202 E CA 0.365 56.819 56.400 0.089 0.000 0.841 202 E CB -0.066 29.662 29.700 0.047 0.000 0.783 202 E HN 0.572 nan 8.360 nan 0.000 0.481 203 M N -0.919 118.623 119.600 -0.097 0.000 2.267 203 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 203 M C 1.079 177.087 176.300 -0.486 0.000 1.063 203 M CA 1.527 56.645 55.300 -0.304 0.000 1.090 203 M CB -0.660 31.691 32.600 -0.416 0.000 1.392 203 M HN 0.031 nan 8.290 nan 0.000 0.422 204 W N 1.421 122.717 121.300 -0.007 0.000 3.180 204 W HA 0.174 4.832 4.660 -0.002 0.000 0.254 204 W C 1.350 177.778 176.519 -0.152 0.000 1.318 204 W CA -0.136 57.119 57.345 -0.149 0.000 1.608 204 W CB -0.077 29.334 29.460 -0.082 0.000 1.124 204 W HN 0.218 nan 8.180 nan 0.000 0.694 205 R N 0.237 120.751 120.500 0.024 0.000 2.549 205 R HA 0.131 4.470 4.340 -0.002 0.000 0.344 205 R C -0.344 175.941 176.300 -0.025 0.000 0.979 205 R CA -0.072 56.038 56.100 0.016 0.000 1.140 205 R CB 0.301 30.631 30.300 0.050 0.000 1.377 205 R HN 0.206 nan 8.270 nan 0.000 0.541 206 E N 2.250 122.418 120.200 -0.053 0.000 2.102 206 E HA 0.156 4.505 4.350 -0.002 0.000 0.263 206 E C -0.835 175.769 176.600 0.005 0.000 0.894 206 E CA -0.353 56.038 56.400 -0.016 0.000 0.746 206 E CB 1.451 31.152 29.700 0.003 0.000 1.129 206 E HN 0.119 nan 8.360 nan 0.000 0.416 207 E N 3.025 123.217 120.200 -0.014 0.000 2.398 207 E HA 0.132 4.481 4.350 -0.002 0.000 0.263 207 E C 0.383 177.004 176.600 0.035 0.000 1.046 207 E CA -0.060 56.326 56.400 -0.022 0.000 0.908 207 E CB 0.799 30.437 29.700 -0.104 0.000 0.963 207 E HN 0.495 nan 8.360 nan 0.000 0.431 208 I N -1.605 119.002 120.570 0.062 0.000 2.566 208 I HA 0.459 4.628 4.170 -0.002 0.000 0.303 208 I C 0.629 176.747 176.117 0.002 0.000 0.983 208 I CA -0.698 60.621 61.300 0.032 0.000 1.235 208 I CB 1.710 39.713 38.000 0.005 0.000 1.386 208 I HN 0.494 nan 8.210 nan 0.000 0.494 209 A N 3.860 126.688 122.820 0.014 0.000 2.169 209 A HA 0.603 4.922 4.320 -0.002 0.000 0.212 209 A C 0.996 178.607 177.584 0.044 0.000 1.153 209 A CA 0.720 52.775 52.037 0.030 0.000 0.756 209 A CB -0.631 18.385 19.000 0.027 0.000 0.813 209 A HN 1.217 nan 8.150 nan 0.000 0.471 210 G N -2.115 106.705 108.800 0.033 0.000 2.328 210 G HA2 0.415 4.373 3.960 -0.002 0.000 0.295 210 G HA3 0.415 4.373 3.960 -0.002 0.000 0.295 210 G C -1.045 173.879 174.900 0.039 0.000 1.413 210 G CA -0.861 44.279 45.100 0.066 0.000 0.817 210 G HN 0.166 nan 8.290 nan 0.000 0.546 211 L N 2.442 123.717 121.223 0.087 0.000 2.923 211 L HA 0.269 4.607 4.340 -0.002 0.000 0.231 211 L C 1.387 178.291 176.870 0.056 0.000 1.300 211 L CA -0.450 54.419 54.840 0.048 0.000 1.184 211 L CB -0.269 41.835 42.059 0.074 0.000 1.511 211 L HN 0.762 nan 8.230 nan 0.000 0.448 212 T N -3.917 110.654 114.554 0.028 0.000 2.795 212 T HA 0.036 4.385 4.350 -0.002 0.000 0.314 212 T C 1.489 176.189 174.700 -0.001 0.000 1.069 212 T CA -0.519 61.592 62.100 0.019 0.000 1.071 212 T CB 1.280 70.152 68.868 0.006 0.000 0.988 212 T HN 0.267 nan 8.240 nan 0.000 0.543 213 R N 1.355 121.857 120.500 0.005 0.000 2.103 213 R HA -0.068 4.271 4.340 -0.002 0.000 0.242 213 R C -0.701 175.580 176.300 -0.030 0.000 1.142 213 R CA 1.701 57.797 56.100 -0.007 0.000 0.960 213 R CB -1.847 28.455 30.300 0.003 0.000 0.858 213 R HN 0.592 nan 8.270 nan 0.000 0.439 214 P HA -0.009 nan 4.420 nan 0.000 0.219 214 P C 0.667 177.919 177.300 -0.081 0.000 1.150 214 P CA 0.977 64.049 63.100 -0.048 0.000 0.814 214 P CB -0.048 31.631 31.700 -0.035 0.000 0.787 215 N N -0.643 118.006 118.700 -0.084 0.000 2.270 215 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 215 N C 1.744 177.138 175.510 -0.194 0.000 1.016 215 N CA 0.910 53.876 53.050 -0.141 0.000 0.870 215 N CB -0.450 37.970 38.487 -0.112 0.000 0.979 215 N HN 0.294 nan 8.380 nan 0.000 0.431 216 Q N 0.596 120.318 119.800 -0.131 0.000 2.030 216 Q HA -0.074 4.265 4.340 -0.002 0.000 0.204 216 Q C 2.079 177.988 176.000 -0.152 0.000 0.986 216 Q CA 1.194 56.918 55.803 -0.132 0.000 0.843 216 Q CB -0.173 28.524 28.738 -0.068 0.000 0.904 216 Q HN 0.378 nan 8.270 nan 0.000 0.420 217 I N 0.314 120.815 120.570 -0.115 0.000 2.208 217 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 217 I C 2.303 178.330 176.117 -0.151 0.000 1.097 217 I CA 0.614 61.853 61.300 -0.101 0.000 1.363 217 I CB -0.275 37.686 38.000 -0.065 0.000 1.051 217 I HN 0.225 nan 8.210 nan 0.000 0.413 218 L N 0.473 121.572 121.223 -0.206 0.000 1.970 218 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 218 L C 2.247 178.850 176.870 -0.444 0.000 1.071 218 L CA 2.017 56.693 54.840 -0.274 0.000 0.751 218 L CB -0.565 41.323 42.059 -0.285 0.000 0.889 218 L HN 0.052 nan 8.230 nan 0.000 0.432 219 L N -0.292 120.549 121.223 -0.637 0.000 2.046 219 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 219 L C 2.849 179.486 176.870 -0.387 0.000 1.077 219 L CA 2.051 56.374 54.840 -0.862 0.000 0.747 219 L CB -1.578 39.995 42.059 -0.810 0.000 0.896 219 L HN 0.629 nan 8.230 nan 0.000 0.432 220 S N -1.514 114.046 115.700 -0.233 0.000 2.436 220 S HA -0.002 4.467 4.470 -0.002 0.000 0.228 220 S C 1.938 176.573 174.600 0.059 0.000 1.014 220 S CA 0.621 58.769 58.200 -0.086 0.000 0.950 220 S CB -0.710 62.443 63.200 -0.078 0.000 0.784 220 S HN 0.345 nan 8.310 nan 0.000 0.504 221 G N 0.533 109.332 108.800 -0.003 0.000 2.880 221 G HA2 0.394 4.353 3.960 -0.002 0.000 0.209 221 G HA3 0.394 4.353 3.960 -0.002 0.000 0.209 221 G C 1.433 176.294 174.900 -0.066 0.000 1.157 221 G CA 0.333 45.430 45.100 -0.005 0.000 0.779 221 G HN 0.681 nan 8.290 nan 0.000 0.539 222 A N 1.155 123.981 122.820 0.010 0.000 1.986 222 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 222 A C 2.134 179.807 177.584 0.149 0.000 1.171 222 A CA 1.785 53.891 52.037 0.115 0.000 0.640 222 A CB -0.745 18.408 19.000 0.255 0.000 0.811 222 A HN 0.770 nan 8.150 nan 0.000 0.451 223 Y N -0.256 120.065 120.300 0.036 0.000 2.193 223 Y HA -0.257 4.292 4.550 -0.002 0.000 0.285 223 Y C 2.092 178.029 175.900 0.061 0.000 1.166 223 Y CA 1.573 59.672 58.100 -0.003 0.000 1.181 223 Y CB -1.032 37.304 38.460 -0.206 0.000 0.976 223 Y HN 0.394 nan 8.280 nan 0.000 0.520 224 Q N 0.814 120.085 119.800 -0.883 0.000 2.096 224 Q HA -0.237 4.102 4.340 -0.002 0.000 0.208 224 Q C 2.282 178.207 176.000 -0.125 0.000 0.993 224 Q CA 2.428 57.910 55.803 -0.534 0.000 0.862 224 Q CB -0.273 28.173 28.738 -0.487 0.000 0.915 224 Q HN 0.660 nan 8.270 nan 0.000 0.416 225 R N 0.005 120.470 120.500 -0.058 0.000 2.127 225 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 225 R C 1.851 178.139 176.300 -0.020 0.000 1.134 225 R CA 1.049 57.166 56.100 0.029 0.000 0.975 225 R CB -0.253 30.061 30.300 0.023 0.000 0.865 225 R HN 0.160 nan 8.270 nan 0.000 0.447 226 L N 0.783 121.988 121.223 -0.031 0.000 2.529 226 L HA 0.068 4.407 4.340 -0.002 0.000 0.223 226 L C 0.590 177.513 176.870 0.088 0.000 1.113 226 L CA 0.515 55.342 54.840 -0.021 0.000 0.861 226 L CB -0.141 41.883 42.059 -0.058 0.000 1.012 226 L HN 0.056 nan 8.230 nan 0.000 0.461 227 Q N 0.202 120.083 119.800 0.135 0.000 2.262 227 Q HA 0.232 4.571 4.340 -0.002 0.000 0.298 227 Q C 1.233 177.310 176.000 0.128 0.000 1.083 227 Q CA 1.061 56.975 55.803 0.185 0.000 0.962 227 Q CB 0.119 28.982 28.738 0.207 0.000 1.104 227 Q HN 0.434 nan 8.270 nan 0.000 0.376 228 G N 3.261 112.132 108.800 0.118 0.000 2.213 228 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.236 228 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.236 228 G C 0.526 175.475 174.900 0.082 0.000 0.991 228 G CA 0.160 45.312 45.100 0.087 0.000 0.629 228 G HN 0.652 nan 8.290 nan 0.000 0.517 229 R N -0.247 120.306 120.500 0.087 0.000 2.509 229 R HA 0.486 4.825 4.340 -0.002 0.000 0.300 229 R C 0.022 176.356 176.300 0.057 0.000 0.985 229 R CA 0.065 56.211 56.100 0.077 0.000 1.092 229 R CB 1.353 31.715 30.300 0.105 0.000 1.237 229 R HN 0.272 nan 8.270 nan 0.000 0.546 230 V N 2.173 122.124 119.914 0.063 0.000 2.398 230 V HA 0.188 4.307 4.120 -0.002 0.000 0.286 230 V C 0.221 176.348 176.094 0.056 0.000 1.026 230 V CA -0.984 61.347 62.300 0.051 0.000 0.868 230 V CB 1.683 33.543 31.823 0.061 0.000 0.982 230 V HN 0.110 nan 8.190 nan 0.000 0.443 231 Q N 4.965 124.788 119.800 0.039 0.000 2.471 231 Q HA 0.241 4.580 4.340 -0.002 0.000 0.223 231 Q C -1.667 174.359 176.000 0.043 0.000 1.045 231 Q CA -1.745 54.080 55.803 0.037 0.000 0.956 231 Q CB 0.616 29.367 28.738 0.022 0.000 1.249 231 Q HN 0.377 nan 8.270 nan 0.000 0.549 232 P HA -0.030 nan 4.420 nan 0.000 0.218 232 P C 0.852 178.162 177.300 0.016 0.000 1.152 232 P CA 1.257 64.384 63.100 0.044 0.000 0.826 232 P CB 0.135 31.858 31.700 0.039 0.000 0.790 233 G N -0.244 108.559 108.800 0.005 0.000 2.848 233 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.208 233 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.208 233 G C 1.002 175.895 174.900 -0.010 0.000 1.152 233 G CA 0.144 45.239 45.100 -0.008 0.000 0.789 233 G HN 0.296 nan 8.290 nan 0.000 0.531 234 E N -0.362 119.836 120.200 -0.003 0.000 2.476 234 E HA 0.196 4.545 4.350 -0.002 0.000 0.196 234 E C 0.028 176.624 176.600 -0.007 0.000 1.029 234 E CA -0.301 56.096 56.400 -0.006 0.000 0.896 234 E CB 0.553 30.252 29.700 -0.002 0.000 1.012 234 E HN 0.374 nan 8.360 nan 0.000 0.475 235 I N 1.690 122.253 120.570 -0.011 0.000 2.281 235 I HA 0.020 4.189 4.170 -0.002 0.000 0.293 235 I C 0.946 177.043 176.117 -0.034 0.000 1.085 235 I CA -0.020 61.263 61.300 -0.029 0.000 1.257 235 I CB 1.209 39.173 38.000 -0.059 0.000 1.430 235 I HN -0.017 nan 8.210 nan 0.000 0.489 236 S N 5.611 121.307 115.700 -0.006 0.000 2.421 236 S HA 0.161 4.630 4.470 -0.002 0.000 0.224 236 S C 0.177 174.842 174.600 0.108 0.000 1.035 236 S CA 0.384 58.619 58.200 0.060 0.000 0.953 236 S CB 0.180 63.433 63.200 0.089 0.000 0.810 236 S HN 0.442 nan 8.310 nan 0.000 0.497 237 L N 0.260 121.471 121.223 -0.020 0.000 2.466 237 L HA 0.751 5.090 4.340 -0.002 0.000 0.258 237 L C -1.527 175.132 176.870 -0.351 0.000 0.973 237 L CA -0.634 54.082 54.840 -0.206 0.000 0.826 237 L CB 1.565 43.415 42.059 -0.348 0.000 1.372 237 L HN 0.015 nan 8.230 nan 0.000 0.409 238 A N 3.560 126.038 122.820 -0.569 0.000 2.337 238 A HA 0.876 5.195 4.320 -0.002 0.000 0.329 238 A C -1.403 175.537 177.584 -1.074 0.000 1.146 238 A CA -0.520 50.978 52.037 -0.898 0.000 0.800 238 A CB 1.504 19.700 19.000 -1.342 0.000 1.220 238 A HN 0.517 nan 8.150 nan 0.000 0.472 239 V N 0.620 119.982 119.914 -0.921 0.000 2.735 239 V HA 0.797 4.916 4.120 -0.002 0.000 0.310 239 V C 0.185 175.793 176.094 -0.811 0.000 1.061 239 V CA -0.401 61.326 62.300 -0.956 0.000 0.913 239 V CB 1.771 32.878 31.823 -1.193 0.000 1.005 239 V HN 1.307 nan 8.190 nan 0.000 0.428 240 A N 3.534 125.956 122.820 -0.664 0.000 2.311 240 A HA 0.853 5.171 4.320 -0.002 0.000 0.306 240 A C -1.083 176.202 177.584 -0.498 0.000 1.189 240 A CA -0.343 51.471 52.037 -0.371 0.000 0.791 240 A CB 0.399 19.390 19.000 -0.015 0.000 1.172 240 A HN 0.598 nan 8.150 nan 0.000 0.481 241 F N 2.741 122.611 119.950 -0.133 0.000 2.404 241 F HA 0.378 4.904 4.527 -0.002 0.000 0.358 241 F C 0.739 176.619 175.800 0.135 0.000 1.120 241 F CA -0.017 57.936 58.000 -0.079 0.000 1.144 241 F CB 1.394 40.144 39.000 -0.416 0.000 1.133 241 F HN 0.337 nan 8.300 nan 0.000 0.495 242 K N 4.303 124.949 120.400 0.410 0.000 2.450 242 K HA 0.311 4.630 4.320 -0.002 0.000 0.257 242 K C 0.739 177.550 176.600 0.351 0.000 0.953 242 K CA -0.705 55.781 56.287 0.331 0.000 0.844 242 K CB 2.499 35.110 32.500 0.185 0.000 1.103 242 K HN 0.659 nan 8.250 nan 0.000 0.429 243 R N 1.250 121.888 120.500 0.230 0.000 2.070 243 R HA -0.084 4.255 4.340 -0.002 0.000 0.233 243 R C 0.777 176.970 176.300 -0.179 0.000 1.137 243 R CA 1.701 57.660 56.100 -0.235 0.000 0.945 243 R CB 0.214 30.363 30.300 -0.252 0.000 0.845 243 R HN 0.737 nan 8.270 nan 0.000 0.430 244 S N -0.870 114.796 115.700 -0.057 0.000 2.638 244 S HA 0.539 5.008 4.470 -0.002 0.000 0.302 244 S C -0.359 174.245 174.600 0.006 0.000 1.096 244 S CA -1.099 57.078 58.200 -0.039 0.000 0.953 244 S CB 1.962 65.138 63.200 -0.040 0.000 1.107 244 S HN 0.108 nan 8.310 nan 0.000 0.503 245 L N 1.186 122.408 121.223 -0.001 0.000 2.334 245 L HA 0.714 5.053 4.340 -0.002 0.000 0.272 245 L C 0.135 177.004 176.870 -0.001 0.000 1.020 245 L CA -0.985 53.856 54.840 0.002 0.000 0.812 245 L CB 1.371 43.415 42.059 -0.024 0.000 1.264 245 L HN 0.606 nan 8.230 nan 0.000 0.439 246 R N -0.040 120.462 120.500 0.003 0.000 2.771 246 R HA 0.245 4.584 4.340 -0.002 0.000 0.274 246 R C 0.595 176.898 176.300 0.005 0.000 0.987 246 R CA -0.418 55.686 56.100 0.006 0.000 0.908 246 R CB 1.956 32.267 30.300 0.019 0.000 1.213 246 R HN 0.758 nan 8.270 nan 0.000 0.468 247 S N -0.353 115.355 115.700 0.012 0.000 2.447 247 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 247 S C 1.008 175.682 174.600 0.123 0.000 1.006 247 S CA 1.431 59.646 58.200 0.025 0.000 0.957 247 S CB -0.116 63.104 63.200 0.033 0.000 0.773 247 S HN 0.687 nan 8.310 nan 0.000 0.507 248 D N 1.571 122.036 120.400 0.109 0.000 2.249 248 D HA -0.096 4.543 4.640 -0.002 0.000 0.205 248 D C 1.536 177.943 176.300 0.179 0.000 0.962 248 D CA 0.330 54.422 54.000 0.153 0.000 0.860 248 D CB -0.450 40.394 40.800 0.073 0.000 0.955 248 D HN 0.421 nan 8.370 nan 0.000 0.505 249 R N 0.420 120.982 120.500 0.104 0.000 2.363 249 R HA 0.264 4.603 4.340 -0.002 0.000 0.236 249 R C 1.615 177.958 176.300 0.071 0.000 0.966 249 R CA -0.114 56.040 56.100 0.090 0.000 1.100 249 R CB 0.127 30.466 30.300 0.065 0.000 1.125 249 R HN 0.269 nan 8.270 nan 0.000 0.514 250 L N -1.160 120.067 121.223 0.007 0.000 2.477 250 L HA 0.050 4.388 4.340 -0.002 0.000 0.220 250 L C 1.206 177.992 176.870 -0.140 0.000 1.106 250 L CA 0.686 55.428 54.840 -0.163 0.000 0.851 250 L CB -0.057 41.624 42.059 -0.629 0.000 0.994 250 L HN 0.149 nan 8.230 nan 0.000 0.462 251 Y N -0.581 119.754 120.300 0.059 0.000 2.448 251 Y HA -0.072 4.477 4.550 -0.002 0.000 0.289 251 Y C 2.767 178.725 175.900 0.096 0.000 1.114 251 Y CA 0.499 58.639 58.100 0.067 0.000 1.235 251 Y CB -0.009 38.466 38.460 0.026 0.000 1.045 251 Y HN 0.112 nan 8.280 nan 0.000 0.554 252 Q N 1.045 120.962 119.800 0.196 0.000 2.096 252 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 252 Q C -0.934 175.136 176.000 0.118 0.000 0.982 252 Q CA 1.847 57.748 55.803 0.163 0.000 0.850 252 Q CB -1.210 27.608 28.738 0.133 0.000 0.901 252 Q HN 0.302 nan 8.270 nan 0.000 0.422 253 P HA -0.118 nan 4.420 nan 0.000 0.216 253 P C 1.509 178.620 177.300 -0.315 0.000 1.153 253 P CA 0.743 63.755 63.100 -0.145 0.000 0.844 253 P CB -0.189 31.440 31.700 -0.118 0.000 0.787 254 L N -1.752 119.423 121.223 -0.079 0.000 2.083 254 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 254 L C 2.329 179.187 176.870 -0.019 0.000 1.083 254 L CA 1.773 56.584 54.840 -0.048 0.000 0.752 254 L CB -1.465 40.653 42.059 0.098 0.000 0.899 254 L HN -0.072 nan 8.230 nan 0.000 0.433 255 Y N 0.312 120.605 120.300 -0.012 0.000 2.114 255 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 255 Y C 2.665 178.550 175.900 -0.025 0.000 1.143 255 Y CA 2.173 60.282 58.100 0.015 0.000 1.135 255 Y CB -0.185 38.311 38.460 0.060 0.000 0.980 255 Y HN 0.311 nan 8.280 nan 0.000 0.499 256 E N 0.154 120.347 120.200 -0.011 0.000 2.110 256 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 256 E C 2.219 178.696 176.600 -0.205 0.000 0.988 256 E CA 1.285 57.661 56.400 -0.040 0.000 0.804 256 E CB -0.504 29.267 29.700 0.118 0.000 0.745 256 E HN 0.509 nan 8.360 nan 0.000 0.458 257 A N 0.814 123.338 122.820 -0.493 0.000 1.908 257 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 257 A C 2.055 179.498 177.584 -0.235 0.000 1.181 257 A CA 1.762 53.507 52.037 -0.487 0.000 0.627 257 A CB -0.692 17.853 19.000 -0.758 0.000 0.818 257 A HN 0.258 nan 8.150 nan 0.000 0.445 258 N N 0.034 118.588 118.700 -0.243 0.000 2.120 258 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 258 N C 1.804 177.207 175.510 -0.179 0.000 1.024 258 N CA 1.697 54.637 53.050 -0.183 0.000 0.852 258 N CB -0.360 38.007 38.487 -0.199 0.000 1.003 258 N HN 0.286 nan 8.380 nan 0.000 0.424 259 V N 1.984 121.741 119.914 -0.261 0.000 2.307 259 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 259 V C 2.479 178.590 176.094 0.029 0.000 1.045 259 V CA 1.315 63.537 62.300 -0.129 0.000 1.024 259 V CB -0.432 31.334 31.823 -0.095 0.000 0.651 259 V HN 0.267 nan 8.190 nan 0.000 0.449 260 M N -0.685 118.927 119.600 0.020 0.000 2.106 260 M HA -0.300 4.179 4.480 -0.002 0.000 0.259 260 M C 2.375 178.613 176.300 -0.103 0.000 1.068 260 M CA 2.013 57.251 55.300 -0.103 0.000 1.100 260 M CB -0.511 31.858 32.600 -0.385 0.000 1.351 260 M HN 0.413 nan 8.290 nan 0.000 0.404 261 Q N 0.016 119.759 119.800 -0.096 0.000 2.079 261 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 261 Q C 2.141 177.971 176.000 -0.282 0.000 0.974 261 Q CA 1.190 56.941 55.803 -0.087 0.000 0.840 261 Q CB -0.198 28.556 28.738 0.026 0.000 0.898 261 Q HN 0.507 nan 8.270 nan 0.000 0.430 262 L N 0.557 121.619 121.223 -0.269 0.000 1.989 262 L HA -0.226 4.112 4.340 -0.002 0.000 0.211 262 L C 2.052 178.650 176.870 -0.453 0.000 1.071 262 L CA 1.369 55.928 54.840 -0.467 0.000 0.749 262 L CB -0.199 41.767 42.059 -0.154 0.000 0.890 262 L HN 0.192 nan 8.230 nan 0.000 0.431 263 L N -0.759 120.348 121.223 -0.193 0.000 1.948 263 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 263 L C 2.535 179.337 176.870 -0.113 0.000 1.074 263 L CA 1.590 56.358 54.840 -0.121 0.000 0.753 263 L CB -0.737 41.388 42.059 0.109 0.000 0.888 263 L HN 0.288 nan 8.230 nan 0.000 0.432 264 L N -0.588 120.623 121.223 -0.020 0.000 2.042 264 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 264 L C 2.508 179.319 176.870 -0.099 0.000 1.076 264 L CA 1.519 56.343 54.840 -0.028 0.000 0.749 264 L CB -0.553 41.483 42.059 -0.037 0.000 0.893 264 L HN 0.349 nan 8.230 nan 0.000 0.432 265 E N -0.436 119.656 120.200 -0.181 0.000 2.060 265 E HA -0.057 4.292 4.350 -0.002 0.000 0.189 265 E C 2.240 178.711 176.600 -0.215 0.000 0.974 265 E CA 0.836 57.145 56.400 -0.152 0.000 0.808 265 E CB -0.183 29.475 29.700 -0.070 0.000 0.768 265 E HN 0.490 nan 8.360 nan 0.000 0.453 266 G N 0.861 109.348 108.800 -0.522 0.000 2.411 266 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.213 266 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.213 266 G C 1.578 176.329 174.900 -0.249 0.000 1.166 266 G CA 0.231 45.086 45.100 -0.409 0.000 0.802 266 G HN -0.071 nan 8.290 nan 0.000 0.533 267 K N -0.337 119.874 120.400 -0.314 0.000 2.358 267 K HA 0.448 4.766 4.320 -0.002 0.000 0.200 267 K C 1.107 177.617 176.600 -0.151 0.000 1.030 267 K CA 0.024 56.139 56.287 -0.286 0.000 1.097 267 K CB 0.963 33.164 32.500 -0.498 0.000 0.862 267 K HN 0.313 nan 8.250 nan 0.000 0.534 268 L N -1.244 119.912 121.223 -0.111 0.000 3.360 268 L HA 0.183 4.522 4.340 -0.002 0.000 0.303 268 L C 0.638 177.487 176.870 -0.034 0.000 1.218 268 L CA 0.185 54.994 54.840 -0.051 0.000 1.059 268 L CB 0.901 42.947 42.059 -0.022 0.000 1.468 268 L HN 0.230 nan 8.230 nan 0.000 0.614 269 G N 1.624 110.399 108.800 -0.043 0.000 2.225 269 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.267 269 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.267 269 G C 0.458 175.351 174.900 -0.011 0.000 1.024 269 G CA 0.402 45.492 45.100 -0.017 0.000 0.784 269 G HN 0.496 nan 8.290 nan 0.000 0.507 270 A N 0.267 123.075 122.820 -0.020 0.000 2.346 270 A HA 0.737 5.056 4.320 -0.002 0.000 0.252 270 A C -0.551 177.024 177.584 -0.016 0.000 1.089 270 A CA -0.372 51.655 52.037 -0.017 0.000 0.797 270 A CB 0.333 19.320 19.000 -0.022 0.000 1.047 270 A HN 0.355 nan 8.150 nan 0.000 0.494 271 P HA 0.092 nan 4.420 nan 0.000 0.273 271 P C -0.455 176.809 177.300 -0.060 0.000 1.250 271 P CA -0.605 62.471 63.100 -0.040 0.000 0.793 271 P CB 0.280 31.952 31.700 -0.047 0.000 1.011 272 K N 0.739 121.060 120.400 -0.133 0.000 2.472 272 K HA -0.055 4.264 4.320 -0.002 0.000 0.269 272 K C -0.742 175.802 176.600 -0.093 0.000 1.056 272 K CA 0.230 56.365 56.287 -0.253 0.000 1.158 272 K CB -0.224 31.986 32.500 -0.484 0.000 0.821 272 K HN 0.139 nan 8.250 nan 0.000 0.486 273 V N 6.339 126.253 119.914 -0.000 0.000 2.372 273 V HA 0.033 4.152 4.120 -0.002 0.000 0.261 273 V C 0.191 176.314 176.094 0.049 0.000 1.055 273 V CA -0.239 62.066 62.300 0.008 0.000 0.930 273 V CB 0.784 32.602 31.823 -0.009 0.000 1.031 273 V HN 0.706 nan 8.190 nan 0.000 0.479 274 E N 4.735 124.953 120.200 0.029 0.000 2.265 274 E HA 0.222 4.571 4.350 -0.002 0.000 0.272 274 E C -0.802 175.784 176.600 -0.023 0.000 1.067 274 E CA 0.265 56.688 56.400 0.039 0.000 0.900 274 E CB 1.056 30.814 29.700 0.096 0.000 1.017 274 E HN 0.570 nan 8.360 nan 0.000 0.431 275 F N 2.641 122.511 119.950 -0.133 0.000 2.547 275 F HA 0.196 4.722 4.527 -0.002 0.000 0.316 275 F C -0.130 175.534 175.800 -0.227 0.000 1.121 275 F CA -0.597 57.283 58.000 -0.200 0.000 0.911 275 F CB 1.396 40.287 39.000 -0.182 0.000 1.179 275 F HN 0.374 nan 8.300 nan 0.000 0.443 276 E N 3.854 124.033 120.200 -0.035 0.000 2.416 276 E HA 0.740 5.089 4.350 -0.002 0.000 0.273 276 E C -2.046 174.473 176.600 -0.135 0.000 0.935 276 E CA -1.070 55.289 56.400 -0.069 0.000 0.784 276 E CB 2.736 32.366 29.700 -0.116 0.000 1.301 276 E HN 0.317 nan 8.360 nan 0.000 0.454 277 V N 1.174 121.019 119.914 -0.116 0.000 2.588 277 V HA 0.330 4.449 4.120 -0.002 0.000 0.304 277 V C -0.860 175.312 176.094 0.130 0.000 1.042 277 V CA -0.695 61.529 62.300 -0.128 0.000 0.877 277 V CB 1.536 33.197 31.823 -0.271 0.000 0.996 277 V HN 0.649 nan 8.190 nan 0.000 0.425 278 H N 1.886 120.909 119.070 -0.077 0.000 2.459 278 H HA 0.662 5.217 4.556 -0.002 0.000 0.332 278 H C -0.372 175.135 175.328 0.298 0.000 1.094 278 H CA -0.336 55.791 56.048 0.131 0.000 1.224 278 H CB 2.215 32.095 29.762 0.196 0.000 1.449 278 H HN 0.631 nan 8.280 nan 0.000 0.484 279 T N 2.542 117.280 114.554 0.307 0.000 2.883 279 T HA 0.285 4.634 4.350 -0.002 0.000 0.301 279 T C 0.411 175.117 174.700 0.009 0.000 1.158 279 T CA -0.584 61.625 62.100 0.182 0.000 1.007 279 T CB 1.253 70.164 68.868 0.072 0.000 1.186 279 T HN 0.507 nan 8.240 nan 0.000 0.499 280 L N 1.598 122.720 121.223 -0.168 0.000 2.638 280 L HA 0.577 4.916 4.340 -0.002 0.000 0.232 280 L C 0.881 177.693 176.870 -0.097 0.000 1.099 280 L CA -0.104 54.631 54.840 -0.175 0.000 0.883 280 L CB 0.528 42.384 42.059 -0.338 0.000 1.136 280 L HN 0.658 nan 8.230 nan 0.000 0.492 281 A N 0.403 123.177 122.820 -0.076 0.000 2.876 281 A HA 0.482 4.800 4.320 -0.002 0.000 0.309 281 A C -2.287 175.288 177.584 -0.015 0.000 1.168 281 A CA -0.604 51.411 52.037 -0.036 0.000 0.762 281 A CB 0.390 19.359 19.000 -0.051 0.000 1.262 281 A HN -0.145 nan 8.150 nan 0.000 0.435 282 P HA 0.012 nan 4.420 nan 0.000 0.249 282 P C 0.657 177.969 177.300 0.020 0.000 1.229 282 P CA 0.385 63.482 63.100 -0.006 0.000 0.788 282 P CB 0.216 31.916 31.700 0.000 0.000 1.072 283 E N 0.342 120.561 120.200 0.032 0.000 3.582 283 E HA -0.269 4.079 4.350 -0.002 0.000 0.452 283 E C 1.130 177.761 176.600 0.051 0.000 1.645 283 E CA 1.885 58.306 56.400 0.034 0.000 1.465 283 E CB -2.453 27.256 29.700 0.016 0.000 1.382 283 E HN 0.311 nan 8.360 nan 0.000 0.405 284 G N 2.055 110.875 108.800 0.033 0.000 2.317 284 G HA2 0.006 3.965 3.960 -0.002 0.000 0.286 284 G HA3 0.006 3.965 3.960 -0.002 0.000 0.286 284 G C 0.980 175.910 174.900 0.050 0.000 0.839 284 G CA 1.097 46.218 45.100 0.035 0.000 1.389 284 G HN 0.568 nan 8.290 nan 0.000 0.344 285 T N 0.466 115.087 114.554 0.112 0.000 3.155 285 T HA -0.148 4.201 4.350 -0.002 0.000 0.264 285 T C 1.911 176.725 174.700 0.189 0.000 1.160 285 T CA 0.854 63.097 62.100 0.239 0.000 1.075 285 T CB -0.294 68.733 68.868 0.265 0.000 0.921 285 T HN 0.529 nan 8.240 nan 0.000 0.533 286 N N 2.393 121.140 118.700 0.078 0.000 2.122 286 N HA -0.295 4.444 4.740 -0.002 0.000 0.199 286 N C 2.062 177.547 175.510 -0.042 0.000 1.007 286 N CA 2.198 55.260 53.050 0.020 0.000 0.892 286 N CB -0.860 37.623 38.487 -0.007 0.000 1.050 286 N HN 0.583 nan 8.380 nan 0.000 0.468 287 A N -0.741 122.015 122.820 -0.107 0.000 1.917 287 A HA -0.128 4.190 4.320 -0.002 0.000 0.219 287 A C 2.041 179.457 177.584 -0.279 0.000 1.182 287 A CA 1.625 53.476 52.037 -0.310 0.000 0.633 287 A CB -1.166 17.634 19.000 -0.334 0.000 0.819 287 A HN 0.451 nan 8.150 nan 0.000 0.448 288 F N -0.376 119.578 119.950 0.006 0.000 2.186 288 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 288 F C 2.409 178.234 175.800 0.041 0.000 1.090 288 F CA 1.449 59.493 58.000 0.073 0.000 1.307 288 F CB -0.569 38.471 39.000 0.066 0.000 1.019 288 F HN 0.031 nan 8.300 nan 0.000 0.489 289 V N -0.786 119.236 119.914 0.179 0.000 2.453 289 V HA -0.239 3.879 4.120 -0.002 0.000 0.247 289 V C 2.191 178.294 176.094 0.016 0.000 1.048 289 V CA 2.232 64.587 62.300 0.092 0.000 1.049 289 V CB -1.045 30.820 31.823 0.068 0.000 0.672 289 V HN 0.360 nan 8.190 nan 0.000 0.457 290 T N -0.815 113.680 114.554 -0.100 0.000 2.833 290 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 290 T C 1.498 176.085 174.700 -0.188 0.000 1.054 290 T CA 1.535 63.500 62.100 -0.225 0.000 1.135 290 T CB -0.320 68.247 68.868 -0.502 0.000 0.869 290 T HN 0.465 nan 8.240 nan 0.000 0.466 291 Y N 1.139 121.409 120.300 -0.050 0.000 2.468 291 Y HA 0.293 4.842 4.550 -0.002 0.000 0.268 291 Y C 1.701 177.604 175.900 0.005 0.000 1.177 291 Y CA -0.940 57.129 58.100 -0.051 0.000 1.265 291 Y CB -0.241 38.178 38.460 -0.069 0.000 1.103 291 Y HN 0.315 nan 8.280 nan 0.000 0.522 292 E N 0.301 120.591 120.200 0.151 0.000 2.463 292 E HA 0.181 4.530 4.350 -0.002 0.000 0.191 292 E C 0.682 177.327 176.600 0.074 0.000 1.083 292 E CA -0.194 56.271 56.400 0.109 0.000 0.872 292 E CB 0.092 29.848 29.700 0.092 0.000 0.966 292 E HN 0.266 nan 8.360 nan 0.000 0.491 293 A N 1.428 124.292 122.820 0.074 0.000 2.492 293 A HA 0.413 4.731 4.320 -0.002 0.000 0.254 293 A C 0.497 178.093 177.584 0.020 0.000 1.091 293 A CA -0.081 51.984 52.037 0.047 0.000 0.768 293 A CB 0.170 19.203 19.000 0.056 0.000 1.028 293 A HN 0.268 nan 8.150 nan 0.000 0.498 294 A N 2.897 125.717 122.820 0.001 0.000 2.520 294 A HA 0.422 4.741 4.320 -0.002 0.000 0.235 294 A C 0.981 178.524 177.584 -0.068 0.000 1.065 294 A CA 0.582 52.594 52.037 -0.041 0.000 0.764 294 A CB -0.065 18.912 19.000 -0.039 0.000 1.002 294 A HN 1.500 nan 8.150 nan 0.000 0.502 295 S N 1.479 117.089 115.700 -0.149 0.000 2.488 295 S HA 0.233 4.702 4.470 -0.002 0.000 0.278 295 S C 1.281 175.829 174.600 -0.088 0.000 1.259 295 S CA -0.549 57.564 58.200 -0.145 0.000 1.061 295 S CB -0.386 62.641 63.200 -0.289 0.000 0.910 295 S HN 0.523 nan 8.310 nan 0.000 0.491 296 L N 4.955 126.163 121.223 -0.024 0.000 2.017 296 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 296 L C 2.279 179.148 176.870 -0.001 0.000 1.073 296 L CA 1.870 56.709 54.840 -0.001 0.000 0.745 296 L CB -0.938 41.140 42.059 0.033 0.000 0.894 296 L HN 0.916 nan 8.230 nan 0.000 0.432 297 Y N 1.452 121.722 120.300 -0.050 0.000 2.114 297 Y HA -0.233 4.316 4.550 -0.002 0.000 0.282 297 Y C 2.288 178.169 175.900 -0.033 0.000 1.165 297 Y CA 1.570 59.649 58.100 -0.034 0.000 1.148 297 Y CB -1.031 37.405 38.460 -0.040 0.000 0.972 297 Y HN 0.056 nan 8.280 nan 0.000 0.504 298 G N 0.660 109.036 108.800 -0.706 0.000 2.501 298 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.220 298 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.220 298 G C 1.407 176.079 174.900 -0.380 0.000 1.114 298 G CA 1.090 45.778 45.100 -0.687 0.000 0.757 298 G HN 0.516 nan 8.290 nan 0.000 0.559 299 L N 0.072 121.143 121.223 -0.253 0.000 2.591 299 L HA 0.268 4.607 4.340 -0.002 0.000 0.228 299 L C 2.857 179.648 176.870 -0.131 0.000 1.133 299 L CA 0.358 55.109 54.840 -0.148 0.000 0.880 299 L CB 0.101 42.107 42.059 -0.088 0.000 1.033 299 L HN 0.258 nan 8.230 nan 0.000 0.450 300 A N 0.629 123.339 122.820 -0.184 0.000 1.943 300 A HA -0.100 4.218 4.320 -0.002 0.000 0.213 300 A C 2.220 179.725 177.584 -0.132 0.000 1.181 300 A CA 0.838 52.802 52.037 -0.122 0.000 0.653 300 A CB -0.088 18.871 19.000 -0.069 0.000 0.833 300 A HN 0.494 nan 8.150 nan 0.000 0.451 301 E N -0.455 119.603 120.200 -0.236 0.000 2.001 301 E HA 0.311 4.660 4.350 -0.002 0.000 0.193 301 E C 0.967 177.515 176.600 -0.087 0.000 0.994 301 E CA 0.972 57.277 56.400 -0.159 0.000 0.815 301 E CB -0.279 29.290 29.700 -0.219 0.000 0.770 301 E HN 0.544 nan 8.360 nan 0.000 0.453 307 H N 1.143 120.218 119.070 0.009 0.000 2.928 307 H HA 0.649 5.204 4.556 -0.002 0.000 0.285 307 H C -0.983 174.362 175.328 0.028 0.000 1.438 307 H CA -1.078 54.984 56.048 0.023 0.000 1.176 307 H CB 1.595 31.376 29.762 0.032 0.000 1.864 307 H HN 0.557 nan 8.280 nan 0.000 0.567 308 R N -0.510 120.053 120.500 0.105 0.000 2.531 308 R HA 0.465 4.804 4.340 -0.002 0.000 0.273 308 R C 0.862 177.162 176.300 0.000 0.000 1.070 308 R CA 0.306 56.427 56.100 0.035 0.000 1.112 308 R CB 1.308 31.663 30.300 0.093 0.000 1.049 308 R HN 0.731 nan 8.270 nan 0.000 0.508 309 A N 3.676 126.473 122.820 -0.037 0.000 1.843 309 A HA 0.038 4.357 4.320 -0.002 0.000 0.213 309 A C 0.825 178.384 177.584 -0.042 0.000 1.202 309 A CA 0.887 52.891 52.037 -0.054 0.000 0.607 309 A CB 0.092 19.045 19.000 -0.077 0.000 0.847 309 A HN 0.421 nan 8.150 nan 0.000 0.445 310 I N 0.929 121.470 120.570 -0.048 0.000 2.315 310 I HA 0.166 4.335 4.170 -0.002 0.000 0.291 310 I C 1.602 177.718 176.117 -0.002 0.000 1.006 310 I CA -0.198 61.046 61.300 -0.092 0.000 1.265 310 I CB 1.287 39.118 38.000 -0.281 0.000 1.387 310 I HN 0.558 nan 8.210 nan 0.000 0.475 311 R N 5.074 125.591 120.500 0.028 0.000 2.115 311 R HA 0.092 4.431 4.340 -0.002 0.000 0.226 311 R C 0.196 176.529 176.300 0.055 0.000 1.100 311 R CA 0.734 56.868 56.100 0.057 0.000 0.980 311 R CB 0.522 30.855 30.300 0.055 0.000 0.875 311 R HN 0.677 nan 8.270 nan 0.000 0.445 312 E N 0.076 120.291 120.200 0.026 0.000 2.422 312 E HA 0.204 4.553 4.350 -0.002 0.000 0.289 312 E C -2.134 174.493 176.600 0.045 0.000 0.985 312 E CA -0.750 55.697 56.400 0.078 0.000 0.812 312 E CB 1.446 31.196 29.700 0.082 0.000 1.226 312 E HN 0.075 nan 8.360 nan 0.000 0.419 313 L N 4.991 126.292 121.223 0.129 0.000 2.257 313 L HA 0.463 4.802 4.340 -0.002 0.000 0.290 313 L C -1.576 175.458 176.870 0.274 0.000 1.044 313 L CA -0.345 54.545 54.840 0.084 0.000 0.810 313 L CB 0.542 42.531 42.059 -0.117 0.000 1.193 313 L HN 0.525 nan 8.230 nan 0.000 0.425 314 Y N 5.035 125.387 120.300 0.086 0.000 2.377 314 Y HA 0.677 5.226 4.550 -0.002 0.000 0.339 314 Y C -1.169 174.766 175.900 0.058 0.000 1.011 314 Y CA -1.310 56.824 58.100 0.056 0.000 1.093 314 Y CB 1.766 40.172 38.460 -0.091 0.000 1.201 314 Y HN 0.282 nan 8.280 nan 0.000 0.455 315 V N 8.416 128.135 119.914 -0.325 0.000 2.325 315 V HA 0.361 4.480 4.120 -0.002 0.000 0.280 315 V C -2.458 173.260 176.094 -0.627 0.000 1.016 315 V CA -1.842 60.257 62.300 -0.336 0.000 0.818 315 V CB 1.041 32.868 31.823 0.005 0.000 1.019 315 V HN 0.689 nan 8.190 nan 0.000 0.434 316 P HA 0.279 nan 4.420 nan 0.000 0.276 316 P C -2.164 175.088 177.300 -0.079 0.000 1.243 316 P CA -1.361 61.442 63.100 -0.496 0.000 0.768 316 P CB 0.803 32.346 31.700 -0.261 0.000 0.856 317 P HA -0.013 nan 4.420 nan 0.000 0.217 317 P C 0.097 177.451 177.300 0.091 0.000 1.154 317 P CA 1.191 64.324 63.100 0.055 0.000 0.841 317 P CB 0.201 31.937 31.700 0.060 0.000 0.790 318 T N -5.463 109.103 114.554 0.021 0.000 2.900 318 T HA 0.695 5.044 4.350 -0.002 0.000 0.303 318 T C 1.058 175.593 174.700 -0.276 0.000 1.142 318 T CA -0.273 61.813 62.100 -0.023 0.000 1.007 318 T CB 1.761 70.646 68.868 0.028 0.000 1.156 318 T HN -0.006 nan 8.240 nan 0.000 0.490 319 A N 1.793 124.361 122.820 -0.419 0.000 1.944 319 A HA -0.101 4.217 4.320 -0.002 0.000 0.222 319 A C 2.472 179.955 177.584 -0.170 0.000 1.237 319 A CA 2.977 54.751 52.037 -0.438 0.000 0.668 319 A CB -1.515 17.419 19.000 -0.110 0.000 0.830 319 A HN 1.532 nan 8.150 nan 0.000 0.471 320 A N -1.219 121.586 122.820 -0.024 0.000 1.930 320 A HA -0.026 4.293 4.320 -0.002 0.000 0.215 320 A C 1.780 179.447 177.584 0.138 0.000 1.176 320 A CA 1.739 53.855 52.037 0.131 0.000 0.632 320 A CB -0.626 18.476 19.000 0.170 0.000 0.819 320 A HN 0.561 nan 8.150 nan 0.000 0.445 321 D N -0.467 119.986 120.400 0.088 0.000 2.133 321 D HA -0.200 4.439 4.640 -0.002 0.000 0.195 321 D C 1.792 178.161 176.300 0.116 0.000 0.997 321 D CA 1.469 55.540 54.000 0.119 0.000 0.840 321 D CB -0.126 40.754 40.800 0.133 0.000 0.947 321 D HN 0.246 nan 8.370 nan 0.000 0.452 322 L N 0.595 121.851 121.223 0.055 0.000 2.013 322 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 322 L C 2.087 178.958 176.870 0.001 0.000 1.073 322 L CA 2.422 57.306 54.840 0.075 0.000 0.753 322 L CB -1.168 40.867 42.059 -0.040 0.000 0.890 322 L HN 0.107 nan 8.230 nan 0.000 0.432 323 A N -0.755 122.012 122.820 -0.089 0.000 1.930 323 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 323 A C 2.364 179.792 177.584 -0.261 0.000 1.175 323 A CA 1.397 53.245 52.037 -0.315 0.000 0.627 323 A CB -0.474 18.211 19.000 -0.525 0.000 0.815 323 A HN 0.529 nan 8.150 nan 0.000 0.443 324 R N -0.867 119.635 120.500 0.004 0.000 2.073 324 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 324 R C 2.502 178.871 176.300 0.116 0.000 1.134 324 R CA 1.588 57.789 56.100 0.169 0.000 0.952 324 R CB -0.333 30.091 30.300 0.205 0.000 0.850 324 R HN 0.536 nan 8.270 nan 0.000 0.433 325 R N 0.008 120.527 120.500 0.032 0.000 2.081 325 R HA -0.157 4.181 4.340 -0.002 0.000 0.235 325 R C 2.115 178.454 176.300 0.066 0.000 1.131 325 R CA 1.450 57.532 56.100 -0.029 0.000 0.960 325 R CB -0.260 29.881 30.300 -0.264 0.000 0.856 325 R HN 0.128 nan 8.270 nan 0.000 0.436 326 F N 0.392 120.251 119.950 -0.152 0.000 2.163 326 F HA -0.086 4.440 4.527 -0.002 0.000 0.297 326 F C 1.469 177.225 175.800 -0.073 0.000 1.094 326 F CA 0.967 58.877 58.000 -0.149 0.000 1.290 326 F CB -0.490 38.356 39.000 -0.258 0.000 1.017 326 F HN -0.080 nan 8.300 nan 0.000 0.483 327 F N 0.750 120.644 119.950 -0.094 0.000 2.095 327 F HA -0.115 4.411 4.527 -0.002 0.000 0.298 327 F C 2.718 178.451 175.800 -0.111 0.000 1.104 327 F CA 1.312 59.230 58.000 -0.136 0.000 1.232 327 F CB -1.656 37.367 39.000 0.039 0.000 0.987 327 F HN 0.041 nan 8.300 nan 0.000 0.475 328 A N -0.508 122.410 122.820 0.164 0.000 1.940 328 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 328 A C 2.145 179.745 177.584 0.027 0.000 1.176 328 A CA 1.478 53.565 52.037 0.082 0.000 0.631 328 A CB -1.392 17.654 19.000 0.078 0.000 0.814 328 A HN 0.355 nan 8.150 nan 0.000 0.446 329 F N 0.614 120.501 119.950 -0.105 0.000 2.051 329 F HA -0.163 4.363 4.527 -0.002 0.000 0.296 329 F C 1.974 177.632 175.800 -0.238 0.000 1.122 329 F CA 1.856 59.776 58.000 -0.133 0.000 1.201 329 F CB -0.573 38.389 39.000 -0.064 0.000 0.978 329 F HN 0.155 nan 8.300 nan 0.000 0.472 330 L N 0.276 121.216 121.223 -0.472 0.000 1.990 330 L HA -0.334 4.005 4.340 -0.002 0.000 0.213 330 L C 2.316 178.805 176.870 -0.634 0.000 1.072 330 L CA 2.083 56.397 54.840 -0.877 0.000 0.755 330 L CB -1.165 39.944 42.059 -1.583 0.000 0.889 330 L HN 0.265 nan 8.230 nan 0.000 0.432 331 N N -0.405 118.103 118.700 -0.320 0.000 2.132 331 N HA -0.254 4.485 4.740 -0.002 0.000 0.191 331 N C 1.764 177.226 175.510 -0.080 0.000 1.015 331 N CA 1.661 54.725 53.050 0.023 0.000 0.864 331 N CB 0.077 38.606 38.487 0.070 0.000 1.006 331 N HN 0.347 nan 8.380 nan 0.000 0.430 332 E N -0.894 119.181 120.200 -0.208 0.000 2.045 332 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 332 E C 1.976 178.401 176.600 -0.291 0.000 0.968 332 E CA 0.225 56.499 56.400 -0.210 0.000 0.813 332 E CB -0.013 29.565 29.700 -0.202 0.000 0.780 332 E HN 0.111 nan 8.360 nan 0.000 0.455 333 R N 0.518 120.692 120.500 -0.544 0.000 2.083 333 R HA -0.095 4.244 4.340 -0.002 0.000 0.237 333 R C 1.999 178.112 176.300 -0.312 0.000 1.137 333 R CA 1.610 57.373 56.100 -0.561 0.000 0.951 333 R CB -0.248 29.369 30.300 -1.138 0.000 0.851 333 R HN 0.203 nan 8.270 nan 0.000 0.434 334 M N 0.696 120.138 119.600 -0.264 0.000 2.630 334 M HA -0.022 4.457 4.480 -0.002 0.000 0.254 334 M C 1.559 177.842 176.300 -0.029 0.000 1.092 334 M CA 0.892 56.139 55.300 -0.088 0.000 1.087 334 M CB -0.681 31.949 32.600 0.051 0.000 1.453 334 M HN 0.121 nan 8.290 nan 0.000 0.509 335 E N 1.414 121.579 120.200 -0.058 0.000 2.097 335 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 335 E C 1.906 178.478 176.600 -0.045 0.000 1.000 335 E CA 1.279 57.654 56.400 -0.042 0.000 0.804 335 E CB -0.267 29.398 29.700 -0.059 0.000 0.740 335 E HN 0.458 nan 8.360 nan 0.000 0.454 336 L N 0.123 121.305 121.223 -0.067 0.000 1.963 336 L HA -0.151 4.187 4.340 -0.002 0.000 0.220 336 L C 0.870 177.718 176.870 -0.036 0.000 1.076 336 L CA 1.199 56.006 54.840 -0.055 0.000 0.772 336 L CB -0.938 41.081 42.059 -0.067 0.000 0.892 336 L HN 0.042 nan 8.230 nan 0.000 0.435 337 V N 1.320 121.216 119.914 -0.031 0.000 2.644 337 V HA -0.127 3.992 4.120 -0.002 0.000 0.305 337 V C 0.196 176.286 176.094 -0.007 0.000 1.053 337 V CA 0.137 62.429 62.300 -0.014 0.000 1.186 337 V CB -0.030 31.791 31.823 -0.003 0.000 0.895 337 V HN 0.407 nan 8.190 nan 0.000 0.490 338 N N 2.821 121.517 118.700 -0.007 0.000 2.520 338 N HA 0.477 5.215 4.740 -0.002 0.000 0.273 338 N C 0.395 175.903 175.510 -0.004 0.000 1.155 338 N CA 0.398 53.444 53.050 -0.007 0.000 0.967 338 N CB 0.961 39.444 38.487 -0.008 0.000 1.092 338 N HN 0.892 nan 8.380 nan 0.000 0.457 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 339 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 339 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925