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 3i4e_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSRQQQAQEL QKQWETDPRW KGIKRAFTAE DVVRLRGSIQ QEHTLAKRGA DATA SEQUENCE EKLWTLINNE PFVNALGALT GNQAMQQVKA GLKAIYLSGW QVAGDANVAG DATA SEQUENCE EMYPDQSLYP ANSVPLVVKR INNTLTRADQ IQWSEGKNPG DEGYVDFFAP DATA SEQUENCE IVADAEAGFG GVLNAFELMK AMIEAGASGV HFEDQLASVK KCGHMGGKVL DATA SEQUENCE VPTREAVAKL TAARLAADVM GTPTVLVART DAEAADLITS DIDDNDKPYL DATA SEQUENCE TGERTVEGFF RTKPGLEQAI SRGLAYAPYA DLIWCETGKP DLEYAKKFAE DATA SEQUENCE AIHKQFPGKL LSYNCSPSFN WKKNLDDATI AKFQKELGAM GYKFQFITLA DATA SEQUENCE GFHALNYSMF NLAHGYARTQ MSAFVELQQA EFAAADKGFT AVKHQREVGT DATA SEQUENCE GYFDAVTQTV ER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 S N 2.305 117.997 115.700 -0.013 0.000 2.634 2 S HA 0.543 5.001 4.470 -0.021 0.000 0.261 2 S C 1.135 175.726 174.600 -0.016 0.000 1.271 2 S CA -0.496 57.696 58.200 -0.013 0.000 0.985 2 S CB 1.630 64.823 63.200 -0.012 0.000 0.968 2 S HN 0.741 nan 8.310 nan 0.000 0.568 3 R N 0.303 120.795 120.500 -0.014 0.000 2.091 3 R HA -0.132 4.195 4.340 -0.021 0.000 0.238 3 R C 2.519 178.805 176.300 -0.022 0.000 1.136 3 R CA 1.909 57.999 56.100 -0.015 0.000 0.959 3 R CB -0.553 29.741 30.300 -0.010 0.000 0.856 3 R HN 0.656 nan 8.270 nan 0.000 0.437 4 Q N 0.274 120.062 119.800 -0.020 0.000 2.124 4 Q HA -0.182 4.146 4.340 -0.021 0.000 0.202 4 Q C 1.969 177.949 176.000 -0.033 0.000 0.977 4 Q CA 1.485 57.274 55.803 -0.024 0.000 0.850 4 Q CB -0.086 28.641 28.738 -0.017 0.000 0.901 4 Q HN 0.355 nan 8.270 nan 0.000 0.429 5 Q N -0.030 119.752 119.800 -0.030 0.000 2.083 5 Q HA -0.141 4.186 4.340 -0.021 0.000 0.198 5 Q C 1.982 177.954 176.000 -0.047 0.000 0.969 5 Q CA 1.077 56.859 55.803 -0.034 0.000 0.838 5 Q CB 0.155 28.878 28.738 -0.025 0.000 0.900 5 Q HN 0.444 nan 8.270 nan 0.000 0.436 6 Q N -0.582 119.191 119.800 -0.045 0.000 2.124 6 Q HA -0.146 4.182 4.340 -0.021 0.000 0.202 6 Q C 1.978 177.922 176.000 -0.093 0.000 0.977 6 Q CA 1.281 57.049 55.803 -0.058 0.000 0.850 6 Q CB -0.105 28.608 28.738 -0.042 0.000 0.901 6 Q HN 0.423 nan 8.270 nan 0.000 0.429 7 A N 0.883 123.650 122.820 -0.088 0.000 1.873 7 A HA -0.229 4.078 4.320 -0.021 0.000 0.215 7 A C 1.970 179.458 177.584 -0.160 0.000 1.186 7 A CA 1.319 53.282 52.037 -0.124 0.000 0.616 7 A CB -0.420 18.534 19.000 -0.076 0.000 0.823 7 A HN 0.312 nan 8.150 nan 0.000 0.442 8 Q N -0.714 119.020 119.800 -0.110 0.000 2.050 8 Q HA -0.222 4.105 4.340 -0.021 0.000 0.202 8 Q C 2.139 178.062 176.000 -0.129 0.000 0.980 8 Q CA 1.657 57.398 55.803 -0.103 0.000 0.840 8 Q CB -0.205 28.495 28.738 -0.063 0.000 0.898 8 Q HN 0.832 nan 8.270 nan 0.000 0.424 9 E N 0.452 120.582 120.200 -0.117 0.000 2.058 9 E HA -0.244 4.093 4.350 -0.021 0.000 0.194 9 E C 1.954 178.443 176.600 -0.185 0.000 0.997 9 E CA 1.024 57.356 56.400 -0.113 0.000 0.801 9 E CB -0.024 29.626 29.700 -0.083 0.000 0.746 9 E HN 0.194 nan 8.360 nan 0.000 0.450 10 L N 1.222 122.280 121.223 -0.276 0.000 2.017 10 L HA -0.208 4.120 4.340 -0.021 0.000 0.208 10 L C 2.509 178.918 176.870 -0.769 0.000 1.073 10 L CA 2.074 56.615 54.840 -0.499 0.000 0.745 10 L CB -0.775 40.952 42.059 -0.552 0.000 0.894 10 L HN 0.156 nan 8.230 nan 0.000 0.432 11 Q N -0.071 119.362 119.800 -0.611 0.000 2.061 11 Q HA -0.249 4.079 4.340 -0.021 0.000 0.204 11 Q C 2.283 178.155 176.000 -0.214 0.000 0.984 11 Q CA 2.016 57.535 55.803 -0.474 0.000 0.846 11 Q CB -0.217 28.379 28.738 -0.236 0.000 0.902 11 Q HN 0.449 nan 8.270 nan 0.000 0.421 12 K N -0.297 120.015 120.400 -0.146 0.000 2.103 12 K HA -0.238 4.070 4.320 -0.021 0.000 0.207 12 K C 2.179 178.783 176.600 0.007 0.000 1.048 12 K CA 1.628 57.888 56.287 -0.044 0.000 0.930 12 K CB -0.112 32.366 32.500 -0.037 0.000 0.716 12 K HN 0.398 nan 8.250 nan 0.000 0.444 13 Q N -0.456 119.317 119.800 -0.045 0.000 2.119 13 Q HA -0.169 4.159 4.340 -0.021 0.000 0.201 13 Q C 1.623 177.810 176.000 0.312 0.000 0.972 13 Q CA 1.226 57.082 55.803 0.088 0.000 0.847 13 Q CB 0.066 28.828 28.738 0.039 0.000 0.903 13 Q HN 0.365 nan 8.270 nan 0.000 0.433 14 W N 1.200 122.543 121.300 0.072 0.000 2.358 14 W HA -0.104 4.544 4.660 -0.021 0.000 0.303 14 W C 1.838 178.432 176.519 0.125 0.000 1.208 14 W CA 0.934 58.298 57.345 0.032 0.000 1.274 14 W CB -0.699 28.654 29.460 -0.179 0.000 1.138 14 W HN 0.339 nan 8.180 nan 0.000 0.515 15 E N -0.910 119.460 120.200 0.283 0.000 2.072 15 E HA -0.132 4.206 4.350 -0.021 0.000 0.191 15 E C 2.084 178.783 176.600 0.165 0.000 0.985 15 E CA 1.903 58.414 56.400 0.184 0.000 0.801 15 E CB -0.359 29.410 29.700 0.115 0.000 0.750 15 E HN 0.055 nan 8.360 nan 0.000 0.452 16 T N 0.456 115.106 114.554 0.160 0.000 2.852 16 T HA -0.069 4.268 4.350 -0.021 0.000 0.256 16 T C 0.626 175.407 174.700 0.136 0.000 1.038 16 T CA 0.407 62.581 62.100 0.123 0.000 1.141 16 T CB -0.069 68.855 68.868 0.093 0.000 0.869 16 T HN 0.045 nan 8.240 nan 0.000 0.439 17 D N 2.084 122.597 120.400 0.189 0.000 2.417 17 D HA 0.046 4.673 4.640 -0.021 0.000 0.250 17 D C -1.564 174.777 176.300 0.068 0.000 1.166 17 D CA -1.723 52.348 54.000 0.119 0.000 0.881 17 D CB 1.612 42.493 40.800 0.134 0.000 1.164 17 D HN 0.127 nan 8.370 nan 0.000 0.467 18 P HA -0.076 nan 4.420 nan 0.000 0.237 18 P C 1.135 178.435 177.300 -0.002 0.000 1.178 18 P CA 0.227 63.361 63.100 0.055 0.000 0.766 18 P CB 0.430 32.182 31.700 0.087 0.000 0.876 19 R N 0.571 120.907 120.500 -0.272 0.000 2.105 19 R HA -0.134 4.194 4.340 -0.021 0.000 0.239 19 R C 1.278 177.061 176.300 -0.862 0.000 1.135 19 R CA 1.562 57.157 56.100 -0.842 0.000 0.967 19 R CB -1.441 28.008 30.300 -1.419 0.000 0.861 19 R HN 0.258 nan 8.270 nan 0.000 0.442 20 W N 0.993 122.234 121.300 -0.097 0.000 3.305 20 W HA 0.313 4.960 4.660 -0.021 0.000 0.392 20 W C -0.006 176.498 176.519 -0.024 0.000 1.121 20 W CA -1.025 56.264 57.345 -0.092 0.000 1.909 20 W CB 0.097 29.524 29.460 -0.055 0.000 1.065 20 W HN -0.099 nan 8.180 nan 0.000 0.714 21 K N 1.177 121.674 120.400 0.161 0.000 2.419 21 K HA 0.230 4.537 4.320 -0.021 0.000 0.282 21 K C 1.226 177.915 176.600 0.147 0.000 1.056 21 K CA 1.123 57.501 56.287 0.151 0.000 1.035 21 K CB 0.021 32.608 32.500 0.143 0.000 0.921 21 K HN 0.254 nan 8.250 nan 0.000 0.472 22 G N 4.180 113.051 108.800 0.119 0.000 2.147 22 G HA2 -0.196 3.752 3.960 -0.021 0.000 0.244 22 G HA3 -0.196 3.752 3.960 -0.021 0.000 0.244 22 G C -0.153 174.790 174.900 0.071 0.000 1.005 22 G CA -0.149 45.016 45.100 0.107 0.000 0.713 22 G HN 0.511 nan 8.290 nan 0.000 0.515 23 I N 0.755 121.351 120.570 0.045 0.000 2.330 23 I HA 0.343 4.500 4.170 -0.021 0.000 0.289 23 I C 0.608 176.625 176.117 -0.167 0.000 1.001 23 I CA -1.055 60.227 61.300 -0.029 0.000 1.193 23 I CB 1.377 39.417 38.000 0.066 0.000 1.345 23 I HN 0.162 nan 8.210 nan 0.000 0.461 24 K N 7.049 127.295 120.400 -0.257 0.000 2.185 24 K HA 0.430 4.738 4.320 -0.021 0.000 0.271 24 K C -0.473 175.900 176.600 -0.378 0.000 1.013 24 K CA -0.464 55.621 56.287 -0.337 0.000 0.943 24 K CB 0.999 33.209 32.500 -0.485 0.000 0.998 24 K HN 0.528 nan 8.250 nan 0.000 0.468 25 R N 2.135 122.351 120.500 -0.473 0.000 2.476 25 R HA 0.281 4.608 4.340 -0.021 0.000 0.305 25 R C -0.542 175.453 176.300 -0.508 0.000 0.965 25 R CA -0.496 55.160 56.100 -0.739 0.000 0.867 25 R CB 1.872 31.298 30.300 -1.457 0.000 1.176 25 R HN 0.687 nan 8.270 nan 0.000 0.447 26 A N 4.537 127.237 122.820 -0.201 0.000 2.543 26 A HA 0.237 4.545 4.320 -0.021 0.000 0.258 26 A C -0.414 177.248 177.584 0.130 0.000 1.391 26 A CA 0.075 52.131 52.037 0.031 0.000 1.066 26 A CB -0.736 18.368 19.000 0.173 0.000 0.972 26 A HN 0.601 nan 8.150 nan 0.000 0.560 27 F N -3.536 116.412 119.950 -0.003 0.000 2.693 27 F HA 0.636 5.151 4.527 -0.020 0.000 0.309 27 F C -0.179 175.671 175.800 0.084 0.000 1.129 27 F CA -0.650 57.365 58.000 0.025 0.000 0.948 27 F CB 0.519 39.527 39.000 0.013 0.000 1.315 27 F HN -0.010 nan 8.300 nan 0.000 0.447 28 T N -1.093 113.666 114.554 0.342 0.000 2.902 28 T HA 0.624 4.961 4.350 -0.021 0.000 0.280 28 T C 0.960 175.936 174.700 0.459 0.000 0.992 28 T CA -0.153 62.127 62.100 0.301 0.000 1.015 28 T CB 1.552 70.524 68.868 0.173 0.000 1.044 28 T HN 1.221 nan 8.240 nan 0.000 0.520 29 A N 0.067 123.076 122.820 0.314 0.000 2.015 29 A HA -0.012 4.295 4.320 -0.021 0.000 0.219 29 A C 2.208 179.820 177.584 0.046 0.000 1.163 29 A CA 1.684 53.736 52.037 0.024 0.000 0.646 29 A CB -1.064 17.643 19.000 -0.488 0.000 0.806 29 A HN 1.038 nan 8.150 nan 0.000 0.448 30 E N 0.043 120.279 120.200 0.059 0.000 2.150 30 E HA -0.210 4.128 4.350 -0.021 0.000 0.193 30 E C 1.076 177.715 176.600 0.065 0.000 0.985 30 E CA 1.238 57.661 56.400 0.039 0.000 0.814 30 E CB -0.082 29.637 29.700 0.032 0.000 0.752 30 E HN 0.565 nan 8.360 nan 0.000 0.466 31 D N 0.129 120.602 120.400 0.121 0.000 2.097 31 D HA -0.149 4.478 4.640 -0.021 0.000 0.195 31 D C 2.093 178.440 176.300 0.078 0.000 0.989 31 D CA 1.220 55.281 54.000 0.101 0.000 0.827 31 D CB -0.249 40.642 40.800 0.152 0.000 0.966 31 D HN 0.132 nan 8.370 nan 0.000 0.456 32 V N 1.091 121.100 119.914 0.159 0.000 2.332 32 V HA -0.208 3.899 4.120 -0.021 0.000 0.248 32 V C 2.702 178.839 176.094 0.072 0.000 1.055 32 V CA 1.044 63.424 62.300 0.133 0.000 1.038 32 V CB -0.471 31.514 31.823 0.270 0.000 0.651 32 V HN 0.046 nan 8.190 nan 0.000 0.450 33 V N -0.265 119.677 119.914 0.047 0.000 2.358 33 V HA -0.258 3.849 4.120 -0.021 0.000 0.246 33 V C 2.576 178.681 176.094 0.018 0.000 1.047 33 V CA 2.355 64.667 62.300 0.020 0.000 1.035 33 V CB -0.705 31.117 31.823 -0.003 0.000 0.658 33 V HN 0.482 nan 8.190 nan 0.000 0.452 34 R N -0.297 120.213 120.500 0.016 0.000 2.127 34 R HA -0.097 4.231 4.340 -0.021 0.000 0.238 34 R C 1.802 178.104 176.300 0.004 0.000 1.134 34 R CA 1.455 57.559 56.100 0.006 0.000 0.975 34 R CB -0.120 30.181 30.300 0.002 0.000 0.865 34 R HN 0.484 nan 8.270 nan 0.000 0.447 35 L N -0.693 120.534 121.223 0.008 0.000 2.607 35 L HA 0.212 4.539 4.340 -0.021 0.000 0.228 35 L C 1.970 178.871 176.870 0.052 0.000 1.123 35 L CA -0.058 54.789 54.840 0.013 0.000 0.890 35 L CB 0.050 42.099 42.059 -0.017 0.000 1.103 35 L HN 0.037 nan 8.230 nan 0.000 0.468 36 R N 0.757 121.285 120.500 0.047 0.000 2.090 36 R HA 0.109 4.437 4.340 -0.021 0.000 0.228 36 R C 1.038 177.366 176.300 0.047 0.000 1.110 36 R CA 0.722 56.855 56.100 0.054 0.000 0.973 36 R CB -0.077 30.247 30.300 0.041 0.000 0.869 36 R HN 0.413 nan 8.270 nan 0.000 0.440 37 G N -0.818 108.002 108.800 0.033 0.000 2.728 37 G HA2 -0.287 3.661 3.960 -0.021 0.000 0.294 37 G HA3 -0.287 3.661 3.960 -0.021 0.000 0.294 37 G C 0.442 175.353 174.900 0.018 0.000 1.342 37 G CA -0.082 45.034 45.100 0.025 0.000 0.866 37 G HN 0.285 nan 8.290 nan 0.000 0.534 38 S N -1.083 114.625 115.700 0.013 0.000 2.458 38 S HA 0.396 4.854 4.470 -0.021 0.000 0.223 38 S C 1.144 175.747 174.600 0.006 0.000 1.019 38 S CA 1.203 59.408 58.200 0.008 0.000 0.937 38 S CB 0.109 63.311 63.200 0.005 0.000 0.788 38 S HN 0.867 nan 8.310 nan 0.000 0.511 39 I N 1.271 121.846 120.570 0.007 0.000 2.603 39 I HA 0.461 4.619 4.170 -0.021 0.000 0.300 39 I C -1.042 175.079 176.117 0.007 0.000 1.017 39 I CA -0.925 60.377 61.300 0.003 0.000 1.098 39 I CB 2.116 40.115 38.000 -0.002 0.000 1.279 39 I HN -0.009 nan 8.210 nan 0.000 0.437 40 Q N 4.293 124.093 119.800 0.000 0.000 2.325 40 Q HA 0.384 4.711 4.340 -0.021 0.000 0.262 40 Q C -1.148 174.831 176.000 -0.035 0.000 0.968 40 Q CA -0.445 55.360 55.803 0.003 0.000 0.877 40 Q CB 1.711 30.456 28.738 0.011 0.000 1.253 40 Q HN 0.397 nan 8.270 nan 0.000 0.448 41 Q N 1.522 121.287 119.800 -0.059 0.000 2.261 41 Q HA 0.215 4.542 4.340 -0.021 0.000 0.252 41 Q C -0.362 175.421 176.000 -0.360 0.000 0.915 41 Q CA -0.426 55.272 55.803 -0.175 0.000 0.915 41 Q CB 1.218 29.858 28.738 -0.164 0.000 1.204 41 Q HN 0.402 nan 8.270 nan 0.000 0.421 42 E N 2.056 122.055 120.200 -0.336 0.000 2.354 42 E HA 0.103 4.440 4.350 -0.021 0.000 0.269 42 E C -0.524 175.752 176.600 -0.540 0.000 1.036 42 E CA -0.006 56.210 56.400 -0.307 0.000 0.876 42 E CB 0.749 30.359 29.700 -0.150 0.000 1.009 42 E HN 0.509 nan 8.360 nan 0.000 0.416 43 H N 2.269 121.333 119.070 -0.009 0.000 2.569 43 H HA 0.139 4.682 4.556 -0.021 0.000 0.247 43 H C 0.609 175.923 175.328 -0.023 0.000 1.346 43 H CA -0.238 55.801 56.048 -0.014 0.000 1.502 43 H CB 0.515 30.273 29.762 -0.007 0.000 1.512 43 H HN 0.391 nan 8.280 nan 0.000 0.502 44 T N 1.940 116.505 114.554 0.020 0.000 2.580 44 T HA -0.153 4.184 4.350 -0.021 0.000 0.265 44 T C 2.385 177.064 174.700 -0.035 0.000 1.063 44 T CA 1.110 63.191 62.100 -0.031 0.000 1.170 44 T CB 0.044 68.860 68.868 -0.087 0.000 0.863 44 T HN 0.379 nan 8.240 nan 0.000 0.418 45 L N 0.722 121.919 121.223 -0.044 0.000 2.046 45 L HA -0.124 4.203 4.340 -0.021 0.000 0.208 45 L C 3.105 179.983 176.870 0.013 0.000 1.077 45 L CA 1.297 56.110 54.840 -0.045 0.000 0.747 45 L CB -0.864 41.185 42.059 -0.017 0.000 0.896 45 L HN 0.288 nan 8.230 nan 0.000 0.432 46 A N 0.062 122.905 122.820 0.038 0.000 1.940 46 A HA -0.265 4.043 4.320 -0.021 0.000 0.219 46 A C 2.420 180.035 177.584 0.051 0.000 1.176 46 A CA 2.103 54.165 52.037 0.042 0.000 0.631 46 A CB -0.377 18.644 19.000 0.036 0.000 0.814 46 A HN 0.339 nan 8.150 nan 0.000 0.446 47 K N -0.824 119.609 120.400 0.056 0.000 2.021 47 K HA -0.040 4.268 4.320 -0.021 0.000 0.205 47 K C 2.379 179.000 176.600 0.035 0.000 1.047 47 K CA 0.784 57.103 56.287 0.054 0.000 0.943 47 K CB -0.160 32.373 32.500 0.054 0.000 0.725 47 K HN 0.371 nan 8.250 nan 0.000 0.439 48 R N -0.252 120.253 120.500 0.010 0.000 2.081 48 R HA -0.095 4.233 4.340 -0.021 0.000 0.235 48 R C 2.410 178.730 176.300 0.034 0.000 1.131 48 R CA 1.481 57.583 56.100 0.004 0.000 0.960 48 R CB -0.586 29.684 30.300 -0.050 0.000 0.856 48 R HN 0.356 nan 8.270 nan 0.000 0.436 49 G N 0.895 109.719 108.800 0.039 0.000 2.418 49 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.217 49 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.217 49 G C 1.585 176.530 174.900 0.074 0.000 1.158 49 G CA 0.810 45.951 45.100 0.068 0.000 0.771 49 G HN 0.413 nan 8.290 nan 0.000 0.545 50 A N 0.801 123.661 122.820 0.066 0.000 1.930 50 A HA 0.015 4.323 4.320 -0.021 0.000 0.217 50 A C 2.168 179.812 177.584 0.100 0.000 1.175 50 A CA 1.913 53.994 52.037 0.073 0.000 0.627 50 A CB -0.315 18.720 19.000 0.058 0.000 0.815 50 A HN 0.459 nan 8.150 nan 0.000 0.443 51 E N -0.481 119.770 120.200 0.085 0.000 2.046 51 E HA -0.158 4.180 4.350 -0.021 0.000 0.190 51 E C 2.087 178.774 176.600 0.146 0.000 0.982 51 E CA 1.190 57.655 56.400 0.110 0.000 0.800 51 E CB -0.132 29.608 29.700 0.068 0.000 0.756 51 E HN 0.622 nan 8.360 nan 0.000 0.449 52 K N 0.822 121.286 120.400 0.107 0.000 2.063 52 K HA -0.208 4.100 4.320 -0.021 0.000 0.208 52 K C 2.203 178.867 176.600 0.106 0.000 1.048 52 K CA 0.979 57.325 56.287 0.098 0.000 0.928 52 K CB -0.094 32.461 32.500 0.092 0.000 0.713 52 K HN 0.025 nan 8.250 nan 0.000 0.442 53 L N 0.951 122.246 121.223 0.119 0.000 2.017 53 L HA -0.182 4.145 4.340 -0.021 0.000 0.208 53 L C 2.064 179.020 176.870 0.144 0.000 1.073 53 L CA 1.746 56.652 54.840 0.110 0.000 0.745 53 L CB -0.798 41.311 42.059 0.083 0.000 0.894 53 L HN 0.439 nan 8.230 nan 0.000 0.432 54 W N -0.027 121.261 121.300 -0.021 0.000 2.318 54 W HA -0.294 4.353 4.660 -0.021 0.000 0.313 54 W C 2.013 178.522 176.519 -0.017 0.000 1.221 54 W CA 2.090 59.414 57.345 -0.034 0.000 1.266 54 W CB -0.305 29.110 29.460 -0.075 0.000 1.150 54 W HN 0.178 nan 8.180 nan 0.000 0.496 55 T N 2.010 116.571 114.554 0.012 0.000 2.674 55 T HA -0.219 4.119 4.350 -0.021 0.000 0.265 55 T C 1.960 176.591 174.700 -0.115 0.000 1.039 55 T CA 2.035 64.080 62.100 -0.091 0.000 1.150 55 T CB -0.732 68.145 68.868 0.016 0.000 0.864 55 T HN 0.107 nan 8.240 nan 0.000 0.427 56 L N 0.553 121.754 121.223 -0.037 0.000 1.990 56 L HA -0.115 4.213 4.340 -0.021 0.000 0.213 56 L C 2.564 179.405 176.870 -0.048 0.000 1.072 56 L CA 1.042 55.869 54.840 -0.021 0.000 0.755 56 L CB -0.594 41.486 42.059 0.036 0.000 0.889 56 L HN 0.232 nan 8.230 nan 0.000 0.432 57 I N 0.194 120.727 120.570 -0.063 0.000 2.335 57 I HA -0.296 3.861 4.170 -0.021 0.000 0.251 57 I C 2.139 178.146 176.117 -0.183 0.000 1.129 57 I CA 1.658 62.915 61.300 -0.072 0.000 1.402 57 I CB -0.915 37.040 38.000 -0.076 0.000 1.069 57 I HN 0.445 nan 8.210 nan 0.000 0.424 58 N N 0.344 118.839 118.700 -0.341 0.000 2.409 58 N HA -0.043 4.685 4.740 -0.021 0.000 0.174 58 N C 1.209 176.601 175.510 -0.196 0.000 1.037 58 N CA 0.531 53.365 53.050 -0.360 0.000 0.898 58 N CB 0.124 38.239 38.487 -0.620 0.000 1.010 58 N HN 0.393 nan 8.380 nan 0.000 0.445 59 N N 0.725 119.336 118.700 -0.148 0.000 2.439 59 N HA 0.011 4.739 4.740 -0.021 0.000 0.176 59 N C 0.417 175.890 175.510 -0.062 0.000 1.029 59 N CA 0.452 53.447 53.050 -0.091 0.000 0.886 59 N CB 0.026 38.467 38.487 -0.076 0.000 1.057 59 N HN 0.130 nan 8.380 nan 0.000 0.437 60 E N 0.694 120.859 120.200 -0.058 0.000 2.374 60 E HA 0.178 4.516 4.350 -0.021 0.000 0.260 60 E C -1.430 175.153 176.600 -0.028 0.000 1.101 60 E CA -1.682 54.682 56.400 -0.059 0.000 0.907 60 E CB 0.700 30.355 29.700 -0.074 0.000 1.014 60 E HN -0.012 nan 8.360 nan 0.000 0.427 61 P HA -0.035 nan 4.420 nan 0.000 0.215 61 P C -0.540 176.915 177.300 0.259 0.000 1.157 61 P CA 1.345 64.495 63.100 0.083 0.000 0.868 61 P CB 0.064 31.802 31.700 0.062 0.000 0.788 62 F N -5.882 114.077 119.950 0.016 0.000 2.807 62 F HA 0.586 5.100 4.527 -0.021 0.000 0.316 62 F C -1.888 173.943 175.800 0.052 0.000 1.162 62 F CA -1.588 56.436 58.000 0.041 0.000 0.910 62 F CB 0.748 39.769 39.000 0.035 0.000 1.314 62 F HN -0.490 nan 8.300 nan 0.000 0.454 63 V N 2.591 122.643 119.914 0.229 0.000 2.487 63 V HA 0.492 4.600 4.120 -0.021 0.000 0.298 63 V C -1.139 175.035 176.094 0.134 0.000 1.028 63 V CA -0.676 61.705 62.300 0.135 0.000 0.860 63 V CB 1.572 33.569 31.823 0.289 0.000 0.991 63 V HN 0.878 nan 8.190 nan 0.000 0.427 64 N N 3.264 122.000 118.700 0.060 0.000 2.319 64 N HA 0.856 5.583 4.740 -0.021 0.000 0.305 64 N C -0.771 174.710 175.510 -0.049 0.000 1.103 64 N CA -0.570 52.479 53.050 -0.002 0.000 0.815 64 N CB 2.504 41.067 38.487 0.127 0.000 1.288 64 N HN 0.801 nan 8.380 nan 0.000 0.493 65 A N 1.160 123.916 122.820 -0.105 0.000 2.469 65 A HA 0.780 5.088 4.320 -0.021 0.000 0.299 65 A C -1.134 176.483 177.584 0.054 0.000 1.098 65 A CA -0.778 51.260 52.037 0.002 0.000 0.737 65 A CB 1.210 20.217 19.000 0.011 0.000 1.312 65 A HN 0.608 nan 8.150 nan 0.000 0.414 66 L N 0.788 122.078 121.223 0.113 0.000 2.354 66 L HA 0.628 4.955 4.340 -0.021 0.000 0.269 66 L C 0.837 177.844 176.870 0.228 0.000 1.005 66 L CA -1.035 53.887 54.840 0.136 0.000 0.819 66 L CB 2.135 44.251 42.059 0.096 0.000 1.311 66 L HN 0.907 nan 8.230 nan 0.000 0.423 67 G N 1.264 110.231 108.800 0.279 0.000 2.354 67 G HA2 0.465 4.413 3.960 -0.021 0.000 0.266 67 G HA3 0.465 4.413 3.960 -0.021 0.000 0.266 67 G C -0.345 174.689 174.900 0.222 0.000 1.242 67 G CA -0.058 45.254 45.100 0.352 0.000 0.923 67 G HN 0.686 nan 8.290 nan 0.000 0.476 68 A N 2.360 125.279 122.820 0.166 0.000 2.330 68 A HA 0.629 4.937 4.320 -0.021 0.000 0.327 68 A C 0.603 178.241 177.584 0.090 0.000 1.155 68 A CA -0.720 51.389 52.037 0.119 0.000 0.803 68 A CB 1.319 20.378 19.000 0.097 0.000 1.208 68 A HN 1.404 nan 8.150 nan 0.000 0.477 69 L N 0.773 122.053 121.223 0.094 0.000 2.858 69 L HA 0.435 4.763 4.340 -0.021 0.000 0.251 69 L C 0.474 177.372 176.870 0.047 0.000 1.149 69 L CA 0.625 55.509 54.840 0.072 0.000 0.955 69 L CB -0.004 42.122 42.059 0.110 0.000 1.289 69 L HN 0.682 nan 8.230 nan 0.000 0.542 70 T N -4.897 109.687 114.554 0.050 0.000 2.864 70 T HA 0.587 4.925 4.350 -0.021 0.000 0.299 70 T C 0.931 175.653 174.700 0.037 0.000 1.166 70 T CA -0.153 61.969 62.100 0.037 0.000 1.007 70 T CB 1.229 70.121 68.868 0.040 0.000 1.219 70 T HN 0.012 nan 8.240 nan 0.000 0.506 71 G N 0.871 109.686 108.800 0.026 0.000 2.440 71 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.218 71 G HA3 -0.211 3.736 3.960 -0.021 0.000 0.218 71 G C 1.220 176.136 174.900 0.028 0.000 1.154 71 G CA 0.963 46.076 45.100 0.021 0.000 0.767 71 G HN 0.866 nan 8.290 nan 0.000 0.552 72 N N -0.037 118.683 118.700 0.033 0.000 2.084 72 N HA -0.129 4.599 4.740 -0.021 0.000 0.190 72 N C 2.391 177.944 175.510 0.071 0.000 1.030 72 N CA 0.972 54.050 53.050 0.046 0.000 0.849 72 N CB -0.153 38.366 38.487 0.052 0.000 1.012 72 N HN 0.387 nan 8.380 nan 0.000 0.423 73 Q N 0.444 120.287 119.800 0.072 0.000 2.112 73 Q HA -0.187 4.141 4.340 -0.021 0.000 0.206 73 Q C 2.176 178.229 176.000 0.088 0.000 0.987 73 Q CA 1.626 57.479 55.803 0.084 0.000 0.858 73 Q CB -0.142 28.648 28.738 0.085 0.000 0.905 73 Q HN 0.425 nan 8.270 nan 0.000 0.420 74 A N 0.759 123.627 122.820 0.080 0.000 1.873 74 A HA -0.182 4.125 4.320 -0.021 0.000 0.215 74 A C 2.025 179.668 177.584 0.097 0.000 1.186 74 A CA 1.243 53.331 52.037 0.085 0.000 0.616 74 A CB -0.576 18.467 19.000 0.072 0.000 0.823 74 A HN 0.390 nan 8.150 nan 0.000 0.442 75 M N -0.773 118.880 119.600 0.088 0.000 2.073 75 M HA -0.254 4.214 4.480 -0.021 0.000 0.258 75 M C 2.139 178.534 176.300 0.158 0.000 1.070 75 M CA 1.928 57.298 55.300 0.118 0.000 1.103 75 M CB -0.281 32.344 32.600 0.041 0.000 1.321 75 M HN 0.358 nan 8.290 nan 0.000 0.405 76 Q N 0.084 119.967 119.800 0.139 0.000 2.291 76 Q HA -0.193 4.135 4.340 -0.021 0.000 0.206 76 Q C 1.794 177.868 176.000 0.123 0.000 0.976 76 Q CA 1.467 57.366 55.803 0.161 0.000 0.875 76 Q CB -0.423 28.421 28.738 0.176 0.000 0.927 76 Q HN 0.714 nan 8.270 nan 0.000 0.450 77 Q N -0.501 119.361 119.800 0.103 0.000 2.172 77 Q HA -0.043 4.285 4.340 -0.021 0.000 0.200 77 Q C 2.115 178.153 176.000 0.063 0.000 0.964 77 Q CA 0.880 56.730 55.803 0.079 0.000 0.855 77 Q CB 0.278 29.066 28.738 0.085 0.000 0.918 77 Q HN 0.150 nan 8.270 nan 0.000 0.444 78 V N 0.949 120.908 119.914 0.075 0.000 2.407 78 V HA -0.191 3.917 4.120 -0.021 0.000 0.245 78 V C 1.895 177.967 176.094 -0.037 0.000 1.041 78 V CA 1.520 63.829 62.300 0.014 0.000 1.040 78 V CB -0.280 31.560 31.823 0.029 0.000 0.671 78 V HN 0.243 nan 8.190 nan 0.000 0.455 79 K N 0.614 121.042 120.400 0.047 0.000 2.147 79 K HA -0.102 4.206 4.320 -0.021 0.000 0.205 79 K C 2.172 178.798 176.600 0.044 0.000 1.049 79 K CA 1.417 57.732 56.287 0.048 0.000 0.936 79 K CB -0.347 32.248 32.500 0.158 0.000 0.722 79 K HN 0.467 nan 8.250 nan 0.000 0.446 80 A N 0.197 123.050 122.820 0.055 0.000 2.066 80 A HA 0.044 4.352 4.320 -0.021 0.000 0.218 80 A C 1.628 179.217 177.584 0.008 0.000 1.157 80 A CA 1.538 53.598 52.037 0.037 0.000 0.670 80 A CB -0.191 18.830 19.000 0.035 0.000 0.804 80 A HN 0.461 nan 8.150 nan 0.000 0.453 81 G N -2.286 106.509 108.800 -0.009 0.000 2.318 81 G HA2 -0.101 3.846 3.960 -0.021 0.000 0.172 81 G HA3 -0.101 3.846 3.960 -0.021 0.000 0.172 81 G C 0.128 175.014 174.900 -0.024 0.000 1.002 81 G CA -0.087 44.997 45.100 -0.027 0.000 0.697 81 G HN 0.315 nan 8.290 nan 0.000 0.483 82 L N 0.158 121.379 121.223 -0.005 0.000 2.464 82 L HA 0.443 4.771 4.340 -0.021 0.000 0.264 82 L C 1.586 178.466 176.870 0.017 0.000 1.199 82 L CA 0.064 54.910 54.840 0.010 0.000 0.818 82 L CB 0.650 42.730 42.059 0.035 0.000 1.102 82 L HN 0.067 nan 8.230 nan 0.000 0.473 83 K N 0.553 120.976 120.400 0.039 0.000 2.391 83 K HA 0.371 4.679 4.320 -0.021 0.000 0.197 83 K C -0.075 176.590 176.600 0.108 0.000 1.087 83 K CA 0.026 56.344 56.287 0.052 0.000 1.012 83 K CB 1.075 33.596 32.500 0.036 0.000 0.925 83 K HN 0.675 nan 8.250 nan 0.000 0.547 84 A N 1.033 123.946 122.820 0.156 0.000 2.527 84 A HA 0.717 5.025 4.320 -0.021 0.000 0.293 84 A C -1.361 176.355 177.584 0.221 0.000 1.117 84 A CA -0.733 51.439 52.037 0.225 0.000 0.723 84 A CB 1.199 20.437 19.000 0.396 0.000 1.313 84 A HN 0.072 nan 8.150 nan 0.000 0.411 85 I N 0.671 121.376 120.570 0.224 0.000 2.509 85 I HA 0.337 4.494 4.170 -0.021 0.000 0.293 85 I C -1.304 174.965 176.117 0.253 0.000 1.020 85 I CA -0.561 60.860 61.300 0.201 0.000 1.088 85 I CB 1.904 39.984 38.000 0.133 0.000 1.267 85 I HN 0.726 nan 8.210 nan 0.000 0.430 86 Y N 6.656 127.022 120.300 0.109 0.000 2.331 86 Y HA 0.556 5.094 4.550 -0.020 0.000 0.338 86 Y C -1.131 174.798 175.900 0.047 0.000 0.992 86 Y CA -0.641 57.489 58.100 0.050 0.000 1.121 86 Y CB 1.386 39.813 38.460 -0.055 0.000 1.184 86 Y HN 0.434 nan 8.280 nan 0.000 0.469 87 L N 6.225 127.099 121.223 -0.580 0.000 2.277 87 L HA 0.382 4.710 4.340 -0.021 0.000 0.284 87 L C -0.182 176.311 176.870 -0.628 0.000 1.028 87 L CA -0.391 54.204 54.840 -0.409 0.000 0.835 87 L CB 0.809 42.721 42.059 -0.245 0.000 1.215 87 L HN 0.683 nan 8.230 nan 0.000 0.425 88 S N 2.503 118.043 115.700 -0.268 0.000 2.523 88 S HA 0.263 4.720 4.470 -0.021 0.000 0.275 88 S C 1.328 175.983 174.600 0.092 0.000 1.281 88 S CA 0.030 58.246 58.200 0.026 0.000 1.050 88 S CB 1.545 64.949 63.200 0.339 0.000 0.937 88 S HN 0.813 nan 8.310 nan 0.000 0.492 89 G N 3.859 112.763 108.800 0.174 0.000 2.418 89 G HA2 -0.195 3.752 3.960 -0.021 0.000 0.217 89 G HA3 -0.195 3.752 3.960 -0.021 0.000 0.217 89 G C 1.071 176.145 174.900 0.290 0.000 1.158 89 G CA 0.473 45.712 45.100 0.231 0.000 0.771 89 G HN 0.881 nan 8.290 nan 0.000 0.545 90 W N 1.184 122.574 121.300 0.150 0.000 2.335 90 W HA -0.130 4.518 4.660 -0.021 0.000 0.311 90 W C 2.955 179.493 176.519 0.032 0.000 1.213 90 W CA 1.766 59.171 57.345 0.100 0.000 1.274 90 W CB 0.049 29.556 29.460 0.078 0.000 1.148 90 W HN 0.248 nan 8.180 nan 0.000 0.498 91 Q N -0.552 119.553 119.800 0.508 0.000 2.050 91 Q HA -0.231 4.096 4.340 -0.021 0.000 0.202 91 Q C 2.095 178.161 176.000 0.110 0.000 0.980 91 Q CA 2.168 58.190 55.803 0.366 0.000 0.840 91 Q CB -0.728 28.200 28.738 0.316 0.000 0.898 91 Q HN 0.215 nan 8.270 nan 0.000 0.424 92 V N 1.137 121.051 119.914 0.000 0.000 2.255 92 V HA -0.329 3.778 4.120 -0.021 0.000 0.247 92 V C 2.329 178.271 176.094 -0.254 0.000 1.051 92 V CA 1.917 64.108 62.300 -0.182 0.000 1.018 92 V CB -1.137 30.470 31.823 -0.360 0.000 0.641 92 V HN 0.426 nan 8.190 nan 0.000 0.445 93 A N 0.568 123.251 122.820 -0.229 0.000 1.859 93 A HA -0.200 4.108 4.320 -0.021 0.000 0.217 93 A C 2.459 180.008 177.584 -0.058 0.000 1.198 93 A CA 2.409 54.465 52.037 0.031 0.000 0.629 93 A CB -1.503 17.609 19.000 0.186 0.000 0.830 93 A HN 0.552 nan 8.150 nan 0.000 0.446 94 G N -1.499 107.162 108.800 -0.233 0.000 2.446 94 G HA2 -0.141 3.807 3.960 -0.021 0.000 0.217 94 G HA3 -0.141 3.807 3.960 -0.021 0.000 0.217 94 G C 0.974 175.830 174.900 -0.074 0.000 1.168 94 G CA 1.707 46.643 45.100 -0.273 0.000 0.771 94 G HN 0.583 nan 8.290 nan 0.000 0.551 95 D N -2.382 118.012 120.400 -0.011 0.000 2.640 95 D HA 0.421 5.049 4.640 -0.021 0.000 0.282 95 D C 0.654 176.958 176.300 0.005 0.000 1.558 95 D CA 0.472 54.490 54.000 0.030 0.000 0.820 95 D CB 0.218 41.099 40.800 0.135 0.000 1.243 95 D HN 0.236 nan 8.370 nan 0.000 0.456 96 A N 0.594 123.391 122.820 -0.038 0.000 2.639 96 A HA 0.234 4.542 4.320 -0.021 0.000 0.221 96 A C -0.167 177.357 177.584 -0.100 0.000 0.879 96 A CA -0.634 51.373 52.037 -0.050 0.000 1.189 96 A CB -0.950 18.035 19.000 -0.026 0.000 1.231 96 A HN 0.264 nan 8.150 nan 0.000 0.457 97 N N -1.092 117.539 118.700 -0.116 0.000 2.463 97 N HA 0.364 5.092 4.740 -0.021 0.000 0.270 97 N C 0.735 176.219 175.510 -0.043 0.000 1.205 97 N CA -0.099 52.878 53.050 -0.122 0.000 0.974 97 N CB 1.323 39.760 38.487 -0.083 0.000 1.197 97 N HN 0.052 nan 8.380 nan 0.000 0.504 98 V N 0.140 120.041 119.914 -0.022 0.000 2.970 98 V HA -0.039 4.069 4.120 -0.021 0.000 0.260 98 V C 1.896 178.000 176.094 0.017 0.000 1.100 98 V CA 1.844 64.140 62.300 -0.006 0.000 1.122 98 V CB -1.279 30.538 31.823 -0.010 0.000 0.721 98 V HN 0.871 nan 8.190 nan 0.000 0.483 99 A N -0.322 122.530 122.820 0.055 0.000 2.119 99 A HA 0.294 4.602 4.320 -0.021 0.000 0.216 99 A C 2.068 179.655 177.584 0.004 0.000 1.152 99 A CA 1.078 53.153 52.037 0.063 0.000 0.708 99 A CB -0.782 18.318 19.000 0.167 0.000 0.805 99 A HN 1.533 nan 8.150 nan 0.000 0.460 100 G N -0.768 108.019 108.800 -0.023 0.000 2.179 100 G HA2 -0.228 3.720 3.960 -0.021 0.000 0.257 100 G HA3 -0.228 3.720 3.960 -0.021 0.000 0.257 100 G C -0.121 174.711 174.900 -0.112 0.000 1.010 100 G CA 0.561 45.629 45.100 -0.055 0.000 0.736 100 G HN 0.546 nan 8.290 nan 0.000 0.513 101 E N -0.796 119.284 120.200 -0.199 0.000 2.227 101 E HA 0.541 4.879 4.350 -0.021 0.000 0.268 101 E C 0.275 176.586 176.600 -0.483 0.000 0.990 101 E CA -0.910 55.237 56.400 -0.421 0.000 0.856 101 E CB 1.421 30.662 29.700 -0.765 0.000 1.159 101 E HN 0.353 nan 8.360 nan 0.000 0.401 102 M N 2.658 121.993 119.600 -0.442 0.000 2.113 102 M HA 0.309 4.777 4.480 -0.021 0.000 0.352 102 M C -1.682 174.407 176.300 -0.351 0.000 1.170 102 M CA -0.138 54.984 55.300 -0.296 0.000 1.053 102 M CB 0.321 32.835 32.600 -0.144 0.000 1.601 102 M HN 0.455 nan 8.290 nan 0.000 0.459 103 Y N 4.784 125.024 120.300 -0.100 0.000 2.576 103 Y HA 0.633 5.171 4.550 -0.021 0.000 0.346 103 Y C -2.133 173.622 175.900 -0.242 0.000 1.018 103 Y CA -2.054 55.982 58.100 -0.108 0.000 1.050 103 Y CB 1.732 40.177 38.460 -0.026 0.000 1.280 103 Y HN 0.561 nan 8.280 nan 0.000 0.474 104 P HA 0.027 nan 4.420 nan 0.000 0.289 104 P C -0.945 176.227 177.300 -0.214 0.000 1.299 104 P CA -0.228 62.752 63.100 -0.201 0.000 0.766 104 P CB 0.854 32.509 31.700 -0.075 0.000 1.226 105 D N -0.216 120.045 120.400 -0.232 0.000 2.558 105 D HA 0.079 4.706 4.640 -0.021 0.000 0.221 105 D C 0.061 176.326 176.300 -0.059 0.000 1.143 105 D CA 0.274 54.212 54.000 -0.104 0.000 1.010 105 D CB -0.537 40.317 40.800 0.091 0.000 1.068 105 D HN 0.155 nan 8.370 nan 0.000 0.511 106 Q N 0.751 120.480 119.800 -0.118 0.000 2.063 106 Q HA 0.139 4.466 4.340 -0.021 0.000 0.245 106 Q C -0.222 175.629 176.000 -0.248 0.000 0.828 106 Q CA -0.269 55.443 55.803 -0.152 0.000 1.089 106 Q CB 0.665 29.329 28.738 -0.122 0.000 1.232 106 Q HN 0.247 nan 8.270 nan 0.000 0.445 107 S N 0.354 115.847 115.700 -0.345 0.000 3.641 107 S HA -0.180 4.278 4.470 -0.021 0.000 0.346 107 S C 0.860 175.227 174.600 -0.388 0.000 1.074 107 S CA 0.449 58.326 58.200 -0.538 0.000 1.026 107 S CB -1.480 61.332 63.200 -0.647 0.000 0.908 107 S HN 0.492 nan 8.310 nan 0.000 0.479 108 L N -0.531 120.421 121.223 -0.451 0.000 2.209 108 L HA 0.092 4.420 4.340 -0.021 0.000 0.207 108 L C 1.429 178.019 176.870 -0.467 0.000 1.094 108 L CA 0.763 55.265 54.840 -0.564 0.000 0.790 108 L CB -0.263 41.177 42.059 -1.032 0.000 0.932 108 L HN 0.685 nan 8.230 nan 0.000 0.447 109 Y N -0.496 119.709 120.300 -0.158 0.000 2.330 109 Y HA 0.413 4.951 4.550 -0.020 0.000 0.341 109 Y C -2.356 173.544 175.900 0.000 0.000 1.278 109 Y CA -3.869 54.263 58.100 0.053 0.000 1.453 109 Y CB -1.463 37.096 38.460 0.165 0.000 1.342 109 Y HN -0.196 nan 8.280 nan 0.000 0.590 110 P HA 0.137 nan 4.420 nan 0.000 0.271 110 P C 0.033 177.194 177.300 -0.231 0.000 1.216 110 P CA 0.343 63.422 63.100 -0.035 0.000 0.776 110 P CB 1.088 32.793 31.700 0.009 0.000 0.881 111 A N 3.212 125.701 122.820 -0.552 0.000 2.178 111 A HA -0.179 4.129 4.320 -0.021 0.000 0.218 111 A C 1.430 178.755 177.584 -0.433 0.000 1.157 111 A CA 1.448 52.910 52.037 -0.957 0.000 0.689 111 A CB -1.045 17.518 19.000 -0.729 0.000 0.787 111 A HN 0.694 nan 8.150 nan 0.000 0.465 112 N N -0.919 117.653 118.700 -0.213 0.000 2.280 112 N HA 0.037 4.765 4.740 -0.021 0.000 0.192 112 N C 0.985 176.448 175.510 -0.078 0.000 1.109 112 N CA 0.901 53.881 53.050 -0.117 0.000 0.855 112 N CB -0.439 37.998 38.487 -0.082 0.000 0.974 112 N HN 0.202 nan 8.380 nan 0.000 0.482 113 S N 0.428 116.094 115.700 -0.057 0.000 2.355 113 S HA -0.033 4.425 4.470 -0.021 0.000 0.222 113 S C 1.976 176.504 174.600 -0.119 0.000 1.031 113 S CA 0.893 59.042 58.200 -0.086 0.000 0.993 113 S CB -0.212 62.898 63.200 -0.150 0.000 0.859 113 S HN 0.165 nan 8.310 nan 0.000 0.453 114 V N 2.709 122.566 119.914 -0.094 0.000 2.323 114 V HA -0.052 4.056 4.120 -0.021 0.000 0.244 114 V C -0.888 175.161 176.094 -0.074 0.000 1.041 114 V CA 1.508 63.755 62.300 -0.089 0.000 1.025 114 V CB -1.596 30.202 31.823 -0.042 0.000 0.656 114 V HN 0.303 nan 8.190 nan 0.000 0.451 115 P HA -0.129 nan 4.420 nan 0.000 0.218 115 P C 1.881 179.152 177.300 -0.049 0.000 1.148 115 P CA 1.262 64.327 63.100 -0.058 0.000 0.822 115 P CB -0.030 31.635 31.700 -0.059 0.000 0.784 116 L N -1.316 119.877 121.223 -0.050 0.000 2.156 116 L HA -0.072 4.255 4.340 -0.021 0.000 0.208 116 L C 2.169 179.018 176.870 -0.036 0.000 1.095 116 L CA 1.569 56.386 54.840 -0.038 0.000 0.770 116 L CB -1.213 40.823 42.059 -0.038 0.000 0.914 116 L HN -0.055 nan 8.230 nan 0.000 0.439 117 V N -0.995 118.889 119.914 -0.050 0.000 2.667 117 V HA -0.155 3.953 4.120 -0.021 0.000 0.252 117 V C 2.574 178.650 176.094 -0.030 0.000 1.065 117 V CA 0.636 62.910 62.300 -0.042 0.000 1.083 117 V CB 0.085 31.873 31.823 -0.059 0.000 0.692 117 V HN 0.151 nan 8.190 nan 0.000 0.468 118 V N 0.171 120.063 119.914 -0.037 0.000 2.295 118 V HA -0.256 3.852 4.120 -0.021 0.000 0.246 118 V C 2.526 178.618 176.094 -0.002 0.000 1.049 118 V CA 2.241 64.527 62.300 -0.024 0.000 1.024 118 V CB -0.556 31.245 31.823 -0.036 0.000 0.648 118 V HN 0.489 nan 8.190 nan 0.000 0.447 119 K N 0.328 120.725 120.400 -0.005 0.000 2.097 119 K HA -0.135 4.173 4.320 -0.021 0.000 0.206 119 K C 2.225 178.834 176.600 0.014 0.000 1.049 119 K CA 1.421 57.713 56.287 0.009 0.000 0.933 119 K CB -0.330 32.172 32.500 0.003 0.000 0.717 119 K HN 0.307 nan 8.250 nan 0.000 0.442 120 R N -0.119 120.384 120.500 0.004 0.000 2.094 120 R HA -0.131 4.197 4.340 -0.021 0.000 0.239 120 R C 2.344 178.651 176.300 0.013 0.000 1.137 120 R CA 2.126 58.230 56.100 0.007 0.000 0.943 120 R CB -0.559 29.741 30.300 0.000 0.000 0.850 120 R HN 0.220 nan 8.270 nan 0.000 0.433 121 I N 0.916 121.495 120.570 0.016 0.000 2.179 121 I HA -0.293 3.865 4.170 -0.021 0.000 0.242 121 I C 2.027 178.164 176.117 0.033 0.000 1.088 121 I CA 1.117 62.432 61.300 0.024 0.000 1.357 121 I CB -0.371 37.648 38.000 0.031 0.000 1.051 121 I HN 0.184 nan 8.210 nan 0.000 0.409 122 N N 0.998 119.729 118.700 0.052 0.000 2.149 122 N HA -0.171 4.557 4.740 -0.021 0.000 0.188 122 N C 1.555 177.113 175.510 0.080 0.000 1.019 122 N CA 1.214 54.319 53.050 0.092 0.000 0.857 122 N CB -0.506 38.042 38.487 0.101 0.000 0.997 122 N HN 0.378 nan 8.380 nan 0.000 0.426 123 N N 0.099 118.826 118.700 0.046 0.000 2.244 123 N HA -0.057 4.670 4.740 -0.021 0.000 0.183 123 N C 1.555 177.059 175.510 -0.009 0.000 1.016 123 N CA 0.996 54.064 53.050 0.030 0.000 0.866 123 N CB -0.518 37.986 38.487 0.028 0.000 0.980 123 N HN 0.247 nan 8.380 nan 0.000 0.430 124 T N 1.599 116.139 114.554 -0.024 0.000 2.812 124 T HA 0.095 4.433 4.350 -0.021 0.000 0.264 124 T C 2.131 176.738 174.700 -0.155 0.000 1.042 124 T CA 0.434 62.492 62.100 -0.071 0.000 1.140 124 T CB -0.117 68.725 68.868 -0.044 0.000 0.870 124 T HN 0.112 nan 8.240 nan 0.000 0.445 125 L N 0.844 121.995 121.223 -0.120 0.000 2.083 125 L HA -0.106 4.222 4.340 -0.021 0.000 0.209 125 L C 2.851 179.500 176.870 -0.368 0.000 1.083 125 L CA 1.108 55.814 54.840 -0.223 0.000 0.752 125 L CB -1.055 40.947 42.059 -0.096 0.000 0.899 125 L HN 0.277 nan 8.230 nan 0.000 0.433 126 T N -1.012 113.463 114.554 -0.132 0.000 2.821 126 T HA -0.193 4.144 4.350 -0.021 0.000 0.267 126 T C 2.015 176.598 174.700 -0.195 0.000 1.046 126 T CA 1.201 63.283 62.100 -0.030 0.000 1.139 126 T CB -0.131 68.814 68.868 0.130 0.000 0.871 126 T HN 0.141 nan 8.240 nan 0.000 0.454 127 R N 1.672 122.033 120.500 -0.232 0.000 2.073 127 R HA 0.091 4.419 4.340 -0.021 0.000 0.234 127 R C 2.423 178.459 176.300 -0.441 0.000 1.134 127 R CA 1.689 57.599 56.100 -0.317 0.000 0.952 127 R CB -0.954 29.224 30.300 -0.204 0.000 0.850 127 R HN 0.326 nan 8.270 nan 0.000 0.433 128 A N 0.250 122.734 122.820 -0.560 0.000 1.877 128 A HA -0.225 4.082 4.320 -0.021 0.000 0.216 128 A C 1.990 179.132 177.584 -0.736 0.000 1.186 128 A CA 2.048 53.564 52.037 -0.868 0.000 0.620 128 A CB -1.020 16.996 19.000 -1.640 0.000 0.822 128 A HN 0.580 nan 8.150 nan 0.000 0.443 129 D N -1.013 119.042 120.400 -0.575 0.000 2.149 129 D HA -0.206 4.422 4.640 -0.021 0.000 0.198 129 D C 2.076 178.335 176.300 -0.068 0.000 0.990 129 D CA 1.768 55.658 54.000 -0.183 0.000 0.839 129 D CB -0.119 40.550 40.800 -0.218 0.000 0.948 129 D HN 0.626 nan 8.370 nan 0.000 0.460 130 Q N -0.383 119.281 119.800 -0.226 0.000 2.079 130 Q HA -0.062 4.266 4.340 -0.021 0.000 0.200 130 Q C 2.437 178.309 176.000 -0.213 0.000 0.974 130 Q CA 1.025 56.660 55.803 -0.282 0.000 0.840 130 Q CB -0.002 28.284 28.738 -0.754 0.000 0.898 130 Q HN 0.445 nan 8.270 nan 0.000 0.430 131 I N 0.566 120.962 120.570 -0.291 0.000 2.208 131 I HA -0.338 3.820 4.170 -0.021 0.000 0.245 131 I C 2.652 178.780 176.117 0.018 0.000 1.097 131 I CA 1.308 62.542 61.300 -0.111 0.000 1.363 131 I CB -0.291 37.618 38.000 -0.153 0.000 1.051 131 I HN 0.350 nan 8.210 nan 0.000 0.413 132 Q N 0.505 120.325 119.800 0.033 0.000 2.020 132 Q HA -0.264 4.064 4.340 -0.021 0.000 0.202 132 Q C 2.298 178.434 176.000 0.228 0.000 0.982 132 Q CA 1.890 57.776 55.803 0.138 0.000 0.838 132 Q CB -0.308 28.537 28.738 0.178 0.000 0.899 132 Q HN 0.651 nan 8.270 nan 0.000 0.423 133 W N 1.269 122.626 121.300 0.095 0.000 2.402 133 W HA -0.140 4.507 4.660 -0.023 0.000 0.286 133 W C 2.164 178.744 176.519 0.102 0.000 1.221 133 W CA 1.836 59.260 57.345 0.132 0.000 1.257 133 W CB -0.235 29.305 29.460 0.133 0.000 1.120 133 W HN 0.353 nan 8.180 nan 0.000 0.551 134 S N 0.292 116.140 115.700 0.247 0.000 2.419 134 S HA -0.201 4.257 4.470 -0.021 0.000 0.233 134 S C 1.062 175.684 174.600 0.036 0.000 1.016 134 S CA 1.276 59.575 58.200 0.165 0.000 0.974 134 S CB -0.602 62.774 63.200 0.293 0.000 0.786 134 S HN 0.399 nan 8.310 nan 0.000 0.492 135 E N 0.882 121.101 120.200 0.031 0.000 2.368 135 E HA 0.363 4.701 4.350 -0.021 0.000 0.188 135 E C 1.130 177.702 176.600 -0.047 0.000 1.061 135 E CA 0.115 56.515 56.400 -0.000 0.000 0.933 135 E CB -0.236 29.480 29.700 0.026 0.000 1.091 135 E HN 0.679 nan 8.360 nan 0.000 0.458 136 G N 1.897 110.615 108.800 -0.137 0.000 2.205 136 G HA2 -0.351 3.597 3.960 -0.021 0.000 0.261 136 G HA3 -0.351 3.597 3.960 -0.021 0.000 0.261 136 G C 0.197 174.984 174.900 -0.188 0.000 0.980 136 G CA 0.015 44.991 45.100 -0.207 0.000 0.632 136 G HN 0.244 nan 8.290 nan 0.000 0.533 137 K N 1.285 121.645 120.400 -0.066 0.000 2.338 137 K HA 0.351 4.658 4.320 -0.021 0.000 0.290 137 K C 0.027 176.667 176.600 0.066 0.000 1.069 137 K CA -0.351 55.965 56.287 0.047 0.000 0.941 137 K CB 0.358 32.963 32.500 0.175 0.000 1.023 137 K HN 0.277 nan 8.250 nan 0.000 0.477 138 N N 3.044 121.693 118.700 -0.084 0.000 2.476 138 N HA 0.270 4.998 4.740 -0.021 0.000 0.275 138 N C -2.583 172.593 175.510 -0.557 0.000 1.190 138 N CA -1.759 51.169 53.050 -0.203 0.000 0.977 138 N CB 0.486 38.869 38.487 -0.174 0.000 1.200 138 N HN 0.296 nan 8.380 nan 0.000 0.515 139 P HA 0.101 nan 4.420 nan 0.000 0.268 139 P C 0.604 177.691 177.300 -0.354 0.000 1.205 139 P CA 0.444 62.967 63.100 -0.961 0.000 0.771 139 P CB 0.673 32.074 31.700 -0.499 0.000 0.858 140 G N 2.281 110.958 108.800 -0.205 0.000 2.399 140 G HA2 -0.185 3.762 3.960 -0.021 0.000 0.216 140 G HA3 -0.185 3.762 3.960 -0.021 0.000 0.216 140 G C -0.057 174.824 174.900 -0.031 0.000 1.096 140 G CA -0.132 44.923 45.100 -0.074 0.000 0.650 140 G HN 0.523 nan 8.290 nan 0.000 0.512 141 D N 2.354 122.730 120.400 -0.042 0.000 2.390 141 D HA 0.487 5.115 4.640 -0.021 0.000 0.236 141 D C 0.885 177.224 176.300 0.066 0.000 1.189 141 D CA 0.959 54.968 54.000 0.015 0.000 0.887 141 D CB 0.296 41.111 40.800 0.025 0.000 1.198 141 D HN 0.924 nan 8.370 nan 0.000 0.444 142 E N -0.149 120.081 120.200 0.051 0.000 2.217 142 E HA 0.470 4.808 4.350 -0.021 0.000 0.279 142 E C 1.177 177.817 176.600 0.067 0.000 1.068 142 E CA -0.157 56.274 56.400 0.052 0.000 0.882 142 E CB 0.216 29.935 29.700 0.031 0.000 1.039 142 E HN 0.692 nan 8.360 nan 0.000 0.418 143 G N 1.292 110.134 108.800 0.071 0.000 2.253 143 G HA2 -0.239 3.708 3.960 -0.021 0.000 0.209 143 G HA3 -0.239 3.708 3.960 -0.021 0.000 0.209 143 G C 0.367 175.305 174.900 0.063 0.000 0.997 143 G CA -0.063 45.070 45.100 0.055 0.000 0.640 143 G HN 1.065 nan 8.290 nan 0.000 0.496 144 Y N 1.969 122.266 120.300 -0.005 0.000 2.721 144 Y HA 0.372 4.910 4.550 -0.021 0.000 0.329 144 Y C 0.531 176.390 175.900 -0.067 0.000 1.211 144 Y CA 0.556 58.655 58.100 -0.002 0.000 1.512 144 Y CB 0.670 39.148 38.460 0.030 0.000 1.249 144 Y HN 0.177 nan 8.280 nan 0.000 0.549 145 V N 6.580 126.091 119.914 -0.672 0.000 2.459 145 V HA 0.132 4.240 4.120 -0.021 0.000 0.295 145 V C -0.370 175.225 176.094 -0.832 0.000 1.029 145 V CA -1.129 60.739 62.300 -0.720 0.000 0.874 145 V CB 1.640 32.834 31.823 -1.047 0.000 0.985 145 V HN 0.654 nan 8.190 nan 0.000 0.438 146 D N 3.019 123.174 120.400 -0.409 0.000 2.352 146 D HA 0.211 4.839 4.640 -0.021 0.000 0.245 146 D C 0.459 176.577 176.300 -0.304 0.000 1.224 146 D CA -0.031 53.855 54.000 -0.190 0.000 0.879 146 D CB 0.738 41.568 40.800 0.049 0.000 1.057 146 D HN 0.397 nan 8.370 nan 0.000 0.491 147 F N 2.174 121.948 119.950 -0.292 0.000 2.456 147 F HA 0.091 4.608 4.527 -0.017 0.000 0.298 147 F C 1.289 176.868 175.800 -0.369 0.000 1.104 147 F CA 0.153 57.928 58.000 -0.375 0.000 1.435 147 F CB -0.166 38.525 39.000 -0.516 0.000 1.078 147 F HN 0.334 nan 8.300 nan 0.000 0.546 148 F N 1.119 121.149 119.950 0.133 0.000 2.651 148 F HA 0.314 4.828 4.527 -0.022 0.000 0.369 148 F C 0.959 176.800 175.800 0.070 0.000 1.187 148 F CA -0.778 57.276 58.000 0.090 0.000 1.335 148 F CB -1.092 37.948 39.000 0.067 0.000 1.707 148 F HN -0.179 nan 8.300 nan 0.000 0.637 149 A N 1.987 124.907 122.820 0.167 0.000 2.425 149 A HA 0.409 4.717 4.320 -0.021 0.000 0.249 149 A C -2.233 175.440 177.584 0.148 0.000 1.084 149 A CA -1.475 50.642 52.037 0.134 0.000 0.781 149 A CB -0.120 18.940 19.000 0.100 0.000 1.019 149 A HN 0.184 nan 8.150 nan 0.000 0.490 150 P HA 0.222 nan 4.420 nan 0.000 0.268 150 P C -0.758 176.607 177.300 0.109 0.000 1.204 150 P CA 0.402 63.569 63.100 0.112 0.000 0.768 150 P CB 0.321 32.077 31.700 0.094 0.000 0.842 151 I N 2.699 123.317 120.570 0.081 0.000 2.353 151 I HA 0.274 4.432 4.170 -0.021 0.000 0.293 151 I C -0.088 176.040 176.117 0.020 0.000 0.992 151 I CA -0.823 60.513 61.300 0.060 0.000 1.268 151 I CB 1.435 39.457 38.000 0.036 0.000 1.387 151 I HN -0.022 nan 8.210 nan 0.000 0.478 152 V N 5.526 125.454 119.914 0.023 0.000 2.417 152 V HA 0.723 4.831 4.120 -0.021 0.000 0.291 152 V C 0.112 176.133 176.094 -0.121 0.000 1.024 152 V CA -0.472 61.814 62.300 -0.024 0.000 0.861 152 V CB 1.482 33.293 31.823 -0.020 0.000 0.985 152 V HN 0.851 nan 8.190 nan 0.000 0.436 153 A N 2.965 125.685 122.820 -0.167 0.000 2.365 153 A HA 0.669 4.977 4.320 -0.021 0.000 0.318 153 A C -0.686 176.604 177.584 -0.490 0.000 1.091 153 A CA -0.581 51.277 52.037 -0.298 0.000 0.763 153 A CB 1.279 20.155 19.000 -0.206 0.000 1.248 153 A HN 0.740 nan 8.150 nan 0.000 0.442 154 D N 2.138 122.208 120.400 -0.550 0.000 2.343 154 D HA 0.423 5.051 4.640 -0.021 0.000 0.255 154 D C 0.617 176.627 176.300 -0.483 0.000 1.187 154 D CA 0.587 54.145 54.000 -0.737 0.000 0.875 154 D CB 1.272 41.980 40.800 -0.154 0.000 1.136 154 D HN 0.499 nan 8.370 nan 0.000 0.469 155 A N 4.578 126.996 122.820 -0.670 0.000 2.545 155 A HA 0.179 4.487 4.320 -0.021 0.000 0.277 155 A C 0.969 178.328 177.584 -0.375 0.000 1.301 155 A CA -0.196 51.498 52.037 -0.570 0.000 0.935 155 A CB -0.089 18.131 19.000 -1.299 0.000 1.093 155 A HN 0.663 nan 8.150 nan 0.000 0.519 156 E N -1.016 119.047 120.200 -0.228 0.000 3.401 156 E HA -0.333 4.005 4.350 -0.021 0.000 0.352 156 E C 0.927 177.444 176.600 -0.138 0.000 1.523 156 E CA 1.436 57.712 56.400 -0.206 0.000 1.794 156 E CB -1.456 27.942 29.700 -0.504 0.000 1.792 156 E HN 0.956 nan 8.360 nan 0.000 0.471 157 A N 0.688 123.406 122.820 -0.170 0.000 2.610 157 A HA 0.521 4.828 4.320 -0.021 0.000 0.286 157 A C 1.235 178.874 177.584 0.091 0.000 1.306 157 A CA 1.431 53.463 52.037 -0.009 0.000 0.942 157 A CB 0.107 19.058 19.000 -0.082 0.000 1.112 157 A HN 1.242 nan 8.150 nan 0.000 0.527 158 G N -1.593 107.313 108.800 0.177 0.000 2.194 158 G HA2 -0.238 3.710 3.960 -0.021 0.000 0.236 158 G HA3 -0.238 3.710 3.960 -0.021 0.000 0.236 158 G C 0.405 175.488 174.900 0.306 0.000 0.987 158 G CA -0.145 45.156 45.100 0.335 0.000 0.635 158 G HN 1.009 nan 8.290 nan 0.000 0.520 159 F N -0.829 119.133 119.950 0.020 0.000 3.040 159 F HA 0.089 4.604 4.527 -0.019 0.000 0.298 159 F C 1.720 177.511 175.800 -0.015 0.000 0.948 159 F CA 2.183 60.164 58.000 -0.031 0.000 1.022 159 F CB -1.284 37.690 39.000 -0.043 0.000 1.023 159 F HN 1.870 nan 8.300 nan 0.000 0.742 160 G N -0.982 107.860 108.800 0.070 0.000 2.254 160 G HA2 0.390 4.337 3.960 -0.021 0.000 0.193 160 G HA3 0.390 4.337 3.960 -0.021 0.000 0.193 160 G C 0.335 175.255 174.900 0.035 0.000 1.233 160 G CA -0.203 44.926 45.100 0.049 0.000 1.290 160 G HN 0.989 nan 8.290 nan 0.000 0.517 161 G N -1.011 107.811 108.800 0.036 0.000 2.606 161 G HA2 0.638 4.586 3.960 -0.021 0.000 0.262 161 G HA3 0.638 4.586 3.960 -0.021 0.000 0.262 161 G C 1.630 176.539 174.900 0.015 0.000 1.394 161 G CA 1.564 46.673 45.100 0.014 0.000 1.044 161 G HN 1.849 nan 8.290 nan 0.000 0.553 162 V N -1.406 118.499 119.914 -0.014 0.000 2.407 162 V HA -0.100 4.007 4.120 -0.021 0.000 0.248 162 V C 2.611 178.718 176.094 0.020 0.000 1.055 162 V CA 1.655 63.938 62.300 -0.030 0.000 1.049 162 V CB -0.957 30.826 31.823 -0.068 0.000 0.662 162 V HN 0.495 nan 8.190 nan 0.000 0.455 163 L N 0.637 121.873 121.223 0.021 0.000 2.093 163 L HA -0.097 4.231 4.340 -0.021 0.000 0.208 163 L C 2.582 179.540 176.870 0.147 0.000 1.085 163 L CA 2.202 57.083 54.840 0.069 0.000 0.755 163 L CB -0.846 41.223 42.059 0.017 0.000 0.904 163 L HN 0.396 nan 8.230 nan 0.000 0.435 164 N N 0.367 119.134 118.700 0.112 0.000 2.084 164 N HA -0.161 4.567 4.740 -0.021 0.000 0.190 164 N C 1.968 177.587 175.510 0.183 0.000 1.030 164 N CA 1.387 54.521 53.050 0.140 0.000 0.849 164 N CB -0.293 38.282 38.487 0.147 0.000 1.012 164 N HN 0.286 nan 8.380 nan 0.000 0.423 165 A N 0.726 123.647 122.820 0.168 0.000 1.892 165 A HA -0.211 4.097 4.320 -0.021 0.000 0.218 165 A C 2.066 179.731 177.584 0.135 0.000 1.188 165 A CA 1.397 53.535 52.037 0.168 0.000 0.631 165 A CB -1.151 17.803 19.000 -0.077 0.000 0.822 165 A HN 0.396 nan 8.150 nan 0.000 0.447 166 F N 0.833 120.761 119.950 -0.038 0.000 2.095 166 F HA -0.181 4.334 4.527 -0.020 0.000 0.298 166 F C 2.275 178.075 175.800 0.000 0.000 1.104 166 F CA 2.259 60.229 58.000 -0.050 0.000 1.232 166 F CB -0.097 38.858 39.000 -0.075 0.000 0.987 166 F HN 0.222 nan 8.300 nan 0.000 0.475 167 E N 0.157 120.395 120.200 0.062 0.000 2.150 167 E HA -0.162 4.176 4.350 -0.021 0.000 0.193 167 E C 2.209 178.782 176.600 -0.045 0.000 0.985 167 E CA 0.799 57.177 56.400 -0.037 0.000 0.814 167 E CB -0.713 29.026 29.700 0.066 0.000 0.752 167 E HN 0.388 nan 8.360 nan 0.000 0.466 168 L N 0.469 121.725 121.223 0.056 0.000 2.056 168 L HA -0.084 4.243 4.340 -0.021 0.000 0.207 168 L C 2.301 179.204 176.870 0.055 0.000 1.078 168 L CA 1.410 56.299 54.840 0.082 0.000 0.749 168 L CB -0.659 41.529 42.059 0.215 0.000 0.901 168 L HN 0.072 nan 8.230 nan 0.000 0.433 169 M N -0.226 119.435 119.600 0.102 0.000 2.080 169 M HA -0.253 4.214 4.480 -0.021 0.000 0.260 169 M C 2.211 178.450 176.300 -0.102 0.000 1.068 169 M CA 1.918 57.251 55.300 0.055 0.000 1.109 169 M CB -0.381 32.240 32.600 0.034 0.000 1.342 169 M HN 0.117 nan 8.290 nan 0.000 0.405 170 K N -0.540 119.724 120.400 -0.226 0.000 2.063 170 K HA -0.131 4.177 4.320 -0.021 0.000 0.208 170 K C 1.957 178.448 176.600 -0.182 0.000 1.048 170 K CA 1.585 57.718 56.287 -0.257 0.000 0.928 170 K CB -0.499 31.802 32.500 -0.332 0.000 0.713 170 K HN 0.488 nan 8.250 nan 0.000 0.442 171 A N 1.013 123.756 122.820 -0.127 0.000 1.933 171 A HA -0.185 4.122 4.320 -0.021 0.000 0.218 171 A C 2.091 179.620 177.584 -0.092 0.000 1.175 171 A CA 1.470 53.450 52.037 -0.096 0.000 0.628 171 A CB -0.363 18.594 19.000 -0.072 0.000 0.814 171 A HN 0.139 nan 8.150 nan 0.000 0.444 172 M N -0.668 118.882 119.600 -0.084 0.000 2.077 172 M HA -0.058 4.410 4.480 -0.021 0.000 0.261 172 M C 2.238 178.487 176.300 -0.085 0.000 1.070 172 M CA 1.414 56.670 55.300 -0.074 0.000 1.125 172 M CB -1.199 31.364 32.600 -0.061 0.000 1.339 172 M HN 0.402 nan 8.290 nan 0.000 0.409 173 I N 0.020 120.519 120.570 -0.117 0.000 2.226 173 I HA -0.290 3.868 4.170 -0.021 0.000 0.245 173 I C 2.534 178.516 176.117 -0.225 0.000 1.100 173 I CA 1.334 62.541 61.300 -0.155 0.000 1.374 173 I CB -0.420 37.461 38.000 -0.199 0.000 1.057 173 I HN 0.405 nan 8.210 nan 0.000 0.413 174 E N 0.892 120.925 120.200 -0.280 0.000 2.085 174 E HA -0.249 4.088 4.350 -0.021 0.000 0.194 174 E C 2.220 178.786 176.600 -0.056 0.000 0.994 174 E CA 1.304 57.575 56.400 -0.215 0.000 0.801 174 E CB -0.050 29.561 29.700 -0.149 0.000 0.743 174 E HN 0.519 nan 8.360 nan 0.000 0.453 175 A N -0.240 122.547 122.820 -0.056 0.000 2.119 175 A HA 0.102 4.410 4.320 -0.021 0.000 0.217 175 A C 1.607 179.189 177.584 -0.003 0.000 1.153 175 A CA 1.220 53.244 52.037 -0.022 0.000 0.692 175 A CB -0.190 18.791 19.000 -0.033 0.000 0.799 175 A HN 0.450 nan 8.150 nan 0.000 0.458 176 G N -2.361 106.433 108.800 -0.010 0.000 2.151 176 G HA2 0.234 4.182 3.960 -0.021 0.000 0.156 176 G HA3 0.234 4.182 3.960 -0.021 0.000 0.156 176 G C 0.176 175.086 174.900 0.016 0.000 1.017 176 G CA 0.062 45.172 45.100 0.016 0.000 0.686 176 G HN 1.421 nan 8.290 nan 0.000 0.503 177 A N 0.000 122.817 122.820 -0.006 0.000 2.388 177 A HA 0.791 5.098 4.320 -0.021 0.000 0.257 177 A C 1.391 178.981 177.584 0.010 0.000 1.095 177 A CA 0.922 52.956 52.037 -0.005 0.000 0.791 177 A CB 0.745 19.725 19.000 -0.033 0.000 1.029 177 A HN 0.868 nan 8.150 nan 0.000 0.489 178 S N 0.853 116.564 115.700 0.020 0.000 2.470 178 S HA 0.305 4.763 4.470 -0.021 0.000 0.222 178 S C 0.912 175.525 174.600 0.023 0.000 1.024 178 S CA 0.723 58.942 58.200 0.031 0.000 0.931 178 S CB 0.211 63.437 63.200 0.043 0.000 0.791 178 S HN 1.235 nan 8.310 nan 0.000 0.513 179 G N 0.432 109.231 108.800 -0.001 0.000 2.696 179 G HA2 0.602 4.550 3.960 -0.021 0.000 0.295 179 G HA3 0.602 4.550 3.960 -0.021 0.000 0.295 179 G C -1.708 173.192 174.900 0.000 0.000 1.398 179 G CA -0.441 44.661 45.100 0.004 0.000 0.920 179 G HN 0.086 nan 8.290 nan 0.000 0.492 180 V N 1.019 120.962 119.914 0.048 0.000 2.841 180 V HA 0.635 4.742 4.120 -0.021 0.000 0.310 180 V C -0.974 175.178 176.094 0.097 0.000 1.090 180 V CA -0.994 61.298 62.300 -0.013 0.000 0.930 180 V CB 2.089 33.919 31.823 0.011 0.000 1.014 180 V HN 1.171 nan 8.190 nan 0.000 0.425 181 H N 1.390 120.441 119.070 -0.031 0.000 2.589 181 H HA 0.776 5.320 4.556 -0.020 0.000 0.351 181 H C -1.860 173.390 175.328 -0.131 0.000 1.074 181 H CA -1.065 55.043 56.048 0.100 0.000 1.203 181 H CB 1.253 31.211 29.762 0.326 0.000 1.558 181 H HN 0.352 nan 8.280 nan 0.000 0.522 182 F N 2.186 122.264 119.950 0.213 0.000 2.444 182 F HA 0.257 4.772 4.527 -0.021 0.000 0.342 182 F C 0.598 176.430 175.800 0.053 0.000 1.121 182 F CA -0.847 57.205 58.000 0.086 0.000 0.997 182 F CB 1.626 40.626 39.000 -0.001 0.000 1.130 182 F HN 0.771 nan 8.300 nan 0.000 0.454 183 E N 1.146 121.439 120.200 0.156 0.000 2.280 183 E HA 0.259 4.597 4.350 -0.021 0.000 0.261 183 E C -0.645 175.944 176.600 -0.018 0.000 1.088 183 E CA -0.647 55.767 56.400 0.023 0.000 0.915 183 E CB 1.204 30.884 29.700 -0.035 0.000 1.141 183 E HN 0.600 nan 8.360 nan 0.000 0.433 184 D N -0.045 120.327 120.400 -0.046 0.000 2.402 184 D HA -0.021 4.607 4.640 -0.021 0.000 0.216 184 D C 0.229 176.505 176.300 -0.040 0.000 1.128 184 D CA -0.188 53.793 54.000 -0.031 0.000 0.833 184 D CB -0.060 40.778 40.800 0.063 0.000 0.971 184 D HN 0.544 nan 8.370 nan 0.000 0.503 185 Q N -0.157 119.602 119.800 -0.068 0.000 2.169 185 Q HA 0.469 4.797 4.340 -0.021 0.000 0.234 185 Q C -0.668 175.269 176.000 -0.105 0.000 0.980 185 Q CA -1.009 54.739 55.803 -0.091 0.000 0.941 185 Q CB 1.555 30.233 28.738 -0.099 0.000 1.199 185 Q HN 0.087 nan 8.270 nan 0.000 0.496 186 L N 1.699 122.846 121.223 -0.127 0.000 2.337 186 L HA 0.420 4.748 4.340 -0.021 0.000 0.269 186 L C 0.212 177.004 176.870 -0.131 0.000 1.018 186 L CA -0.505 54.255 54.840 -0.133 0.000 0.876 186 L CB 1.202 43.179 42.059 -0.136 0.000 1.236 186 L HN 1.019 nan 8.230 nan 0.000 0.436 187 A N 1.146 123.884 122.820 -0.137 0.000 2.235 187 A HA -0.063 4.245 4.320 -0.021 0.000 0.208 187 A C 1.971 179.484 177.584 -0.119 0.000 1.172 187 A CA 1.120 53.085 52.037 -0.120 0.000 0.786 187 A CB -0.150 18.775 19.000 -0.126 0.000 0.804 187 A HN 0.729 nan 8.150 nan 0.000 0.479 188 S N -1.198 114.427 115.700 -0.125 0.000 2.528 188 S HA 0.102 4.560 4.470 -0.021 0.000 0.219 188 S C 0.601 175.172 174.600 -0.048 0.000 0.985 188 S CA 0.846 58.987 58.200 -0.098 0.000 0.914 188 S CB 0.002 63.139 63.200 -0.103 0.000 0.776 188 S HN 0.355 nan 8.310 nan 0.000 0.526 189 V N 0.929 120.817 119.914 -0.042 0.000 2.909 189 V HA 0.357 4.464 4.120 -0.021 0.000 0.362 189 V C 0.121 176.227 176.094 0.019 0.000 1.356 189 V CA -0.763 61.549 62.300 0.020 0.000 1.195 189 V CB -0.233 31.620 31.823 0.050 0.000 1.256 189 V HN 0.330 nan 8.190 nan 0.000 0.567 190 K N 2.601 122.996 120.400 -0.009 0.000 2.436 190 K HA 0.351 4.659 4.320 -0.021 0.000 0.282 190 K C 0.584 177.215 176.600 0.052 0.000 1.044 190 K CA 0.254 56.540 56.287 -0.002 0.000 1.028 190 K CB 0.326 32.816 32.500 -0.017 0.000 0.919 190 K HN 0.482 nan 8.250 nan 0.000 0.474 191 K N 3.705 124.157 120.400 0.088 0.000 2.379 191 K HA 0.148 4.455 4.320 -0.021 0.000 0.284 191 K C -0.361 176.273 176.600 0.056 0.000 1.044 191 K CA -0.401 55.950 56.287 0.107 0.000 0.974 191 K CB 0.039 32.633 32.500 0.157 0.000 0.962 191 K HN 0.686 nan 8.250 nan 0.000 0.474 192 C N 1.228 120.554 119.300 0.042 0.000 2.345 192 C HA 0.974 5.422 4.460 -0.021 0.000 0.370 192 C C 1.401 176.405 174.990 0.024 0.000 1.209 192 C CA 0.362 59.396 59.018 0.028 0.000 2.133 192 C CB 0.753 28.506 27.740 0.022 0.000 2.293 192 C HN 1.604 nan 8.230 nan 0.000 0.544 193 G N -0.729 108.082 108.800 0.019 0.000 2.760 193 G HA2 0.298 4.246 3.960 -0.021 0.000 0.246 193 G HA3 0.298 4.246 3.960 -0.021 0.000 0.246 193 G C -0.454 174.456 174.900 0.017 0.000 1.359 193 G CA 0.076 45.185 45.100 0.016 0.000 0.861 193 G HN 1.820 nan 8.290 nan 0.000 0.541 194 H N -1.751 117.327 119.070 0.013 0.000 2.790 194 H HA 0.683 5.226 4.556 -0.021 0.000 0.358 194 H C 2.263 177.601 175.328 0.016 0.000 1.103 194 H CA 2.658 58.715 56.048 0.014 0.000 1.426 194 H CB 0.436 30.205 29.762 0.010 0.000 1.424 194 H HN 2.899 nan 8.280 nan 0.000 0.599 195 M N 0.265 119.876 119.600 0.019 0.000 2.943 195 M HA -0.140 4.328 4.480 -0.021 0.000 0.198 195 M C 1.326 177.647 176.300 0.036 0.000 0.606 195 M CA 2.401 57.716 55.300 0.025 0.000 0.744 195 M CB -1.964 30.648 32.600 0.021 0.000 2.671 195 M HN 2.267 nan 8.290 nan 0.000 0.342 196 G N -1.536 107.284 108.800 0.033 0.000 2.945 196 G HA2 1.056 5.003 3.960 -0.021 0.000 0.156 196 G HA3 1.056 5.003 3.960 -0.021 0.000 0.156 196 G C 1.572 176.492 174.900 0.033 0.000 1.375 196 G CA 1.063 46.189 45.100 0.043 0.000 1.039 196 G HN 2.929 nan 8.290 nan 0.000 0.586 197 G N -1.408 107.406 108.800 0.024 0.000 2.409 197 G HA2 -0.026 3.922 3.960 -0.021 0.000 0.421 197 G HA3 -0.026 3.922 3.960 -0.021 0.000 0.421 197 G C -0.478 174.415 174.900 -0.011 0.000 1.259 197 G CA -0.307 44.796 45.100 0.005 0.000 1.011 197 G HN 0.641 nan 8.290 nan 0.000 0.497 198 K N -0.773 119.608 120.400 -0.032 0.000 2.258 198 K HA 0.521 4.829 4.320 -0.021 0.000 0.264 198 K C -0.172 176.375 176.600 -0.088 0.000 1.007 198 K CA -0.260 55.991 56.287 -0.060 0.000 0.941 198 K CB 1.364 33.824 32.500 -0.067 0.000 0.966 198 K HN 0.449 nan 8.250 nan 0.000 0.480 199 V N 3.789 123.618 119.914 -0.141 0.000 2.487 199 V HA 0.315 4.423 4.120 -0.021 0.000 0.298 199 V C -0.231 175.746 176.094 -0.195 0.000 1.028 199 V CA -0.903 61.258 62.300 -0.232 0.000 0.860 199 V CB 1.347 32.893 31.823 -0.462 0.000 0.991 199 V HN 0.562 nan 8.190 nan 0.000 0.427 200 L N 4.545 125.675 121.223 -0.154 0.000 2.399 200 L HA 0.709 5.036 4.340 -0.021 0.000 0.265 200 L C 0.150 176.961 176.870 -0.098 0.000 1.089 200 L CA -0.801 53.980 54.840 -0.099 0.000 0.802 200 L CB 1.707 43.732 42.059 -0.057 0.000 1.180 200 L HN 0.621 nan 8.230 nan 0.000 0.454 201 V N -0.991 118.888 119.914 -0.057 0.000 2.966 201 V HA 0.586 4.694 4.120 -0.021 0.000 0.317 201 V C -2.488 173.607 176.094 0.002 0.000 1.070 201 V CA -2.532 59.748 62.300 -0.033 0.000 1.008 201 V CB 0.847 32.650 31.823 -0.033 0.000 1.070 201 V HN 0.512 nan 8.190 nan 0.000 0.457 202 P HA 0.152 nan 4.420 nan 0.000 0.266 202 P C 1.019 178.347 177.300 0.047 0.000 1.195 202 P CA 0.366 63.478 63.100 0.020 0.000 0.768 202 P CB 0.330 32.037 31.700 0.012 0.000 0.838 203 T N 1.960 116.553 114.554 0.064 0.000 2.685 203 T HA -0.255 4.082 4.350 -0.021 0.000 0.268 203 T C 1.748 176.505 174.700 0.094 0.000 1.034 203 T CA 1.393 63.567 62.100 0.124 0.000 1.149 203 T CB -0.384 68.519 68.868 0.058 0.000 0.860 203 T HN 0.474 nan 8.240 nan 0.000 0.449 204 R N 0.777 121.301 120.500 0.039 0.000 2.113 204 R HA -0.186 4.141 4.340 -0.021 0.000 0.244 204 R C 2.367 178.655 176.300 -0.020 0.000 1.142 204 R CA 2.032 58.135 56.100 0.006 0.000 0.953 204 R CB -0.137 30.165 30.300 0.004 0.000 0.860 204 R HN 0.582 nan 8.270 nan 0.000 0.438 205 E N -0.762 119.431 120.200 -0.012 0.000 2.076 205 E HA -0.083 4.254 4.350 -0.021 0.000 0.190 205 E C 1.965 178.525 176.600 -0.067 0.000 0.979 205 E CA 0.753 57.132 56.400 -0.037 0.000 0.807 205 E CB -0.060 29.626 29.700 -0.024 0.000 0.761 205 E HN 0.412 nan 8.360 nan 0.000 0.454 206 A N 1.216 124.010 122.820 -0.043 0.000 1.940 206 A HA -0.153 4.155 4.320 -0.021 0.000 0.219 206 A C 2.485 179.929 177.584 -0.232 0.000 1.176 206 A CA 1.165 53.120 52.037 -0.137 0.000 0.631 206 A CB -0.652 18.283 19.000 -0.109 0.000 0.814 206 A HN 0.110 nan 8.150 nan 0.000 0.446 207 V N -0.350 119.474 119.914 -0.150 0.000 2.358 207 V HA -0.202 3.905 4.120 -0.021 0.000 0.246 207 V C 3.032 178.938 176.094 -0.314 0.000 1.047 207 V CA 1.773 63.895 62.300 -0.297 0.000 1.035 207 V CB -1.061 30.571 31.823 -0.318 0.000 0.658 207 V HN 0.614 nan 8.190 nan 0.000 0.452 208 A N -0.506 122.194 122.820 -0.200 0.000 1.978 208 A HA -0.198 4.110 4.320 -0.021 0.000 0.220 208 A C 2.289 179.770 177.584 -0.173 0.000 1.170 208 A CA 1.540 53.483 52.037 -0.157 0.000 0.636 208 A CB -0.331 18.608 19.000 -0.103 0.000 0.810 208 A HN 0.440 nan 8.150 nan 0.000 0.448 209 K N -0.248 120.027 120.400 -0.209 0.000 2.031 209 K HA 0.004 4.312 4.320 -0.021 0.000 0.205 209 K C 1.909 178.273 176.600 -0.392 0.000 1.049 209 K CA 1.178 57.292 56.287 -0.289 0.000 0.939 209 K CB -0.606 31.725 32.500 -0.283 0.000 0.717 209 K HN 0.545 nan 8.250 nan 0.000 0.438 210 L N 0.888 121.912 121.223 -0.332 0.000 2.083 210 L HA -0.153 4.175 4.340 -0.021 0.000 0.209 210 L C 2.475 179.266 176.870 -0.133 0.000 1.083 210 L CA 1.238 55.927 54.840 -0.252 0.000 0.752 210 L CB -0.932 41.027 42.059 -0.168 0.000 0.899 210 L HN 0.146 nan 8.230 nan 0.000 0.433 211 T N 0.068 114.549 114.554 -0.122 0.000 2.684 211 T HA -0.214 4.123 4.350 -0.021 0.000 0.267 211 T C 2.072 176.780 174.700 0.013 0.000 1.036 211 T CA 1.464 63.587 62.100 0.038 0.000 1.148 211 T CB -0.280 68.600 68.868 0.020 0.000 0.863 211 T HN 0.465 nan 8.240 nan 0.000 0.436 212 A N 1.494 124.259 122.820 -0.091 0.000 1.883 212 A HA 0.099 4.407 4.320 -0.021 0.000 0.217 212 A C 2.661 180.227 177.584 -0.030 0.000 1.186 212 A CA 1.967 53.971 52.037 -0.056 0.000 0.624 212 A CB -1.179 17.778 19.000 -0.071 0.000 0.822 212 A HN 0.518 nan 8.150 nan 0.000 0.444 213 A N -0.551 122.148 122.820 -0.202 0.000 1.933 213 A HA -0.154 4.153 4.320 -0.021 0.000 0.218 213 A C 2.221 179.791 177.584 -0.024 0.000 1.175 213 A CA 1.930 53.857 52.037 -0.184 0.000 0.628 213 A CB -0.409 18.358 19.000 -0.389 0.000 0.814 213 A HN 0.545 nan 8.150 nan 0.000 0.444 214 R N -1.060 119.454 120.500 0.024 0.000 2.093 214 R HA 0.003 4.331 4.340 -0.021 0.000 0.224 214 R C 1.927 178.295 176.300 0.113 0.000 1.101 214 R CA 1.090 57.247 56.100 0.094 0.000 0.979 214 R CB -0.412 29.970 30.300 0.137 0.000 0.877 214 R HN 0.391 nan 8.270 nan 0.000 0.441 215 L N 0.443 121.650 121.223 -0.026 0.000 2.042 215 L HA -0.069 4.259 4.340 -0.021 0.000 0.210 215 L C 2.092 178.975 176.870 0.021 0.000 1.076 215 L CA 2.192 56.854 54.840 -0.296 0.000 0.749 215 L CB -0.691 41.066 42.059 -0.503 0.000 0.893 215 L HN 0.280 nan 8.230 nan 0.000 0.432 216 A N -0.919 121.923 122.820 0.038 0.000 1.897 216 A HA -0.002 4.306 4.320 -0.021 0.000 0.215 216 A C 2.433 179.950 177.584 -0.112 0.000 1.181 216 A CA 1.471 53.385 52.037 -0.206 0.000 0.620 216 A CB -1.022 17.667 19.000 -0.517 0.000 0.821 216 A HN 0.525 nan 8.150 nan 0.000 0.443 217 A N 0.135 122.939 122.820 -0.027 0.000 1.902 217 A HA -0.175 4.132 4.320 -0.021 0.000 0.217 217 A C 1.785 179.413 177.584 0.072 0.000 1.181 217 A CA 1.906 53.959 52.037 0.027 0.000 0.623 217 A CB -0.531 18.512 19.000 0.072 0.000 0.818 217 A HN 0.453 nan 8.150 nan 0.000 0.443 218 D N -0.266 120.191 120.400 0.095 0.000 2.084 218 D HA -0.095 4.533 4.640 -0.021 0.000 0.196 218 D C 2.113 178.497 176.300 0.141 0.000 0.985 218 D CA 1.446 55.545 54.000 0.164 0.000 0.826 218 D CB -0.629 40.339 40.800 0.281 0.000 0.978 218 D HN 0.162 nan 8.370 nan 0.000 0.456 219 V N 1.370 121.348 119.914 0.108 0.000 2.324 219 V HA -0.253 3.854 4.120 -0.021 0.000 0.250 219 V C 2.342 178.485 176.094 0.082 0.000 1.060 219 V CA 1.267 63.625 62.300 0.097 0.000 1.042 219 V CB -0.346 31.552 31.823 0.124 0.000 0.650 219 V HN 0.265 nan 8.190 nan 0.000 0.450 220 M N -0.670 118.961 119.600 0.052 0.000 2.557 220 M HA 0.126 4.594 4.480 -0.021 0.000 0.259 220 M C 1.701 178.090 176.300 0.148 0.000 1.086 220 M CA 1.269 56.616 55.300 0.079 0.000 1.096 220 M CB -1.139 31.438 32.600 -0.038 0.000 1.424 220 M HN 0.598 nan 8.290 nan 0.000 0.488 221 G N 2.344 111.221 108.800 0.128 0.000 2.198 221 G HA2 -0.215 3.732 3.960 -0.021 0.000 0.257 221 G HA3 -0.215 3.732 3.960 -0.021 0.000 0.257 221 G C 0.172 175.161 174.900 0.149 0.000 1.042 221 G CA 0.618 45.800 45.100 0.137 0.000 0.791 221 G HN 0.589 nan 8.290 nan 0.000 0.502 222 T N -2.126 112.518 114.554 0.150 0.000 2.861 222 T HA 0.736 5.074 4.350 -0.021 0.000 0.287 222 T C -2.558 172.260 174.700 0.197 0.000 1.003 222 T CA -1.685 60.504 62.100 0.147 0.000 0.977 222 T CB 3.350 72.280 68.868 0.104 0.000 0.996 222 T HN 0.067 nan 8.240 nan 0.000 0.448 223 P HA 0.224 nan 4.420 nan 0.000 0.214 223 P C -0.240 177.150 177.300 0.150 0.000 1.826 223 P CA -0.283 62.997 63.100 0.299 0.000 0.977 223 P CB -0.690 31.077 31.700 0.112 0.000 1.930 224 T N 0.492 115.144 114.554 0.163 0.000 2.919 224 T HA 0.120 4.458 4.350 -0.021 0.000 0.302 224 T C 0.719 175.489 174.700 0.115 0.000 1.031 224 T CA -0.076 62.088 62.100 0.108 0.000 1.127 224 T CB 0.847 69.770 68.868 0.091 0.000 0.952 224 T HN -0.034 nan 8.240 nan 0.000 0.540 225 V N 4.500 124.469 119.914 0.092 0.000 2.439 225 V HA 0.151 4.258 4.120 -0.021 0.000 0.271 225 V C 0.092 176.271 176.094 0.141 0.000 1.040 225 V CA -0.474 61.894 62.300 0.114 0.000 1.002 225 V CB 0.546 32.440 31.823 0.118 0.000 1.000 225 V HN 0.554 nan 8.190 nan 0.000 0.477 226 L N 7.909 129.237 121.223 0.176 0.000 2.272 226 L HA 0.577 4.905 4.340 -0.021 0.000 0.289 226 L C -0.280 176.737 176.870 0.245 0.000 1.032 226 L CA 0.155 55.123 54.840 0.215 0.000 0.810 226 L CB 1.537 43.715 42.059 0.199 0.000 1.205 226 L HN 0.399 nan 8.230 nan 0.000 0.422 227 V N 5.079 125.172 119.914 0.298 0.000 2.417 227 V HA 0.759 4.867 4.120 -0.021 0.000 0.291 227 V C 0.241 176.566 176.094 0.385 0.000 1.024 227 V CA -0.557 61.953 62.300 0.351 0.000 0.861 227 V CB 1.312 33.372 31.823 0.395 0.000 0.985 227 V HN 0.943 nan 8.190 nan 0.000 0.436 228 A N 5.465 128.490 122.820 0.341 0.000 2.256 228 A HA 0.698 5.006 4.320 -0.021 0.000 0.317 228 A C -0.003 177.767 177.584 0.310 0.000 1.318 228 A CA -0.572 51.613 52.037 0.247 0.000 0.894 228 A CB 0.339 19.444 19.000 0.175 0.000 1.165 228 A HN 0.870 nan 8.150 nan 0.000 0.525 229 R N 1.746 122.371 120.500 0.208 0.000 2.428 229 R HA 0.574 4.902 4.340 -0.021 0.000 0.294 229 R C -0.542 175.747 176.300 -0.018 0.000 1.000 229 R CA -0.001 56.100 56.100 0.001 0.000 0.960 229 R CB 1.135 31.272 30.300 -0.272 0.000 1.076 229 R HN 0.586 nan 8.270 nan 0.000 0.475 230 T N 1.271 115.786 114.554 -0.064 0.000 2.863 230 T HA 0.244 4.582 4.350 -0.021 0.000 0.285 230 T C -0.321 174.270 174.700 -0.182 0.000 1.009 230 T CA -0.738 61.368 62.100 0.011 0.000 0.989 230 T CB 1.275 70.233 68.868 0.149 0.000 1.004 230 T HN 0.696 nan 8.240 nan 0.000 0.455 231 D N 3.214 123.532 120.400 -0.137 0.000 2.363 231 D HA 0.187 4.815 4.640 -0.021 0.000 0.214 231 D C 1.778 178.003 176.300 -0.126 0.000 1.093 231 D CA 0.048 53.945 54.000 -0.172 0.000 0.837 231 D CB 0.559 41.269 40.800 -0.149 0.000 0.948 231 D HN 0.664 nan 8.370 nan 0.000 0.507 232 A N 1.335 124.096 122.820 -0.099 0.000 2.024 232 A HA -0.231 4.076 4.320 -0.021 0.000 0.220 232 A C 2.070 179.608 177.584 -0.076 0.000 1.164 232 A CA 1.279 53.261 52.037 -0.093 0.000 0.643 232 A CB -0.411 18.521 19.000 -0.113 0.000 0.806 232 A HN 0.249 nan 8.150 nan 0.000 0.451 233 E N -0.460 119.693 120.200 -0.078 0.000 2.118 233 E HA -0.144 4.194 4.350 -0.021 0.000 0.195 233 E C 1.661 178.229 176.600 -0.054 0.000 0.992 233 E CA 1.348 57.724 56.400 -0.040 0.000 0.804 233 E CB -0.166 29.475 29.700 -0.098 0.000 0.741 233 E HN 0.576 nan 8.360 nan 0.000 0.458 234 A N -0.061 122.710 122.820 -0.082 0.000 2.287 234 A HA 0.519 4.827 4.320 -0.021 0.000 0.214 234 A C 0.851 178.406 177.584 -0.049 0.000 1.228 234 A CA 0.306 52.304 52.037 -0.065 0.000 0.939 234 A CB 0.457 19.405 19.000 -0.086 0.000 0.992 234 A HN 0.234 nan 8.150 nan 0.000 0.502 235 A N 1.778 124.563 122.820 -0.059 0.000 2.444 235 A HA 0.437 4.744 4.320 -0.021 0.000 0.273 235 A C 0.208 177.776 177.584 -0.026 0.000 1.136 235 A CA 0.394 52.401 52.037 -0.050 0.000 0.799 235 A CB -0.059 18.901 19.000 -0.068 0.000 1.081 235 A HN 0.401 nan 8.150 nan 0.000 0.509 236 D N 2.228 122.625 120.400 -0.005 0.000 2.538 236 D HA 0.287 4.914 4.640 -0.021 0.000 0.231 236 D C -0.350 175.977 176.300 0.046 0.000 1.229 236 D CA 0.075 54.091 54.000 0.026 0.000 0.828 236 D CB -0.260 40.560 40.800 0.033 0.000 1.035 236 D HN 0.362 nan 8.370 nan 0.000 0.495 237 L N 0.236 121.473 121.223 0.023 0.000 2.409 237 L HA 0.595 4.922 4.340 -0.021 0.000 0.262 237 L C -0.977 175.885 176.870 -0.013 0.000 0.992 237 L CA -1.075 53.789 54.840 0.039 0.000 0.817 237 L CB 3.097 45.170 42.059 0.023 0.000 1.350 237 L HN -0.058 nan 8.230 nan 0.000 0.411 238 I N 0.132 120.731 120.570 0.049 0.000 2.656 238 I HA 0.202 4.360 4.170 -0.021 0.000 0.292 238 I C 1.099 177.267 176.117 0.086 0.000 1.144 238 I CA -0.231 61.082 61.300 0.023 0.000 1.038 238 I CB 2.577 40.620 38.000 0.071 0.000 1.244 238 I HN 0.856 nan 8.210 nan 0.000 0.420 239 T N 2.124 116.657 114.554 -0.034 0.000 2.833 239 T HA -0.019 4.318 4.350 -0.021 0.000 0.269 239 T C 0.734 175.637 174.700 0.339 0.000 1.054 239 T CA 1.255 63.408 62.100 0.088 0.000 1.135 239 T CB -0.070 68.795 68.868 -0.004 0.000 0.869 239 T HN 0.530 nan 8.240 nan 0.000 0.466 240 S N 0.462 116.316 115.700 0.255 0.000 2.638 240 S HA 0.492 4.949 4.470 -0.021 0.000 0.274 240 S C -1.059 173.489 174.600 -0.086 0.000 1.157 240 S CA -0.083 58.255 58.200 0.230 0.000 0.826 240 S CB 1.874 65.153 63.200 0.132 0.000 1.139 240 S HN 0.414 nan 8.310 nan 0.000 0.474 241 D N 0.819 121.003 120.400 -0.360 0.000 2.433 241 D HA 0.098 4.726 4.640 -0.021 0.000 0.211 241 D C 1.557 177.722 176.300 -0.224 0.000 1.114 241 D CA 0.251 53.948 54.000 -0.505 0.000 0.837 241 D CB -0.689 39.484 40.800 -1.045 0.000 0.984 241 D HN 0.588 nan 8.370 nan 0.000 0.505 242 I N -2.230 118.272 120.570 -0.113 0.000 2.361 242 I HA -0.034 4.124 4.170 -0.021 0.000 0.251 242 I C 0.532 176.624 176.117 -0.041 0.000 1.133 242 I CA 0.733 61.999 61.300 -0.057 0.000 1.413 242 I CB -0.331 37.658 38.000 -0.018 0.000 1.073 242 I HN -0.218 nan 8.210 nan 0.000 0.424 243 D N 2.183 122.562 120.400 -0.034 0.000 2.317 243 D HA 0.001 4.629 4.640 -0.021 0.000 0.252 243 D C 0.542 176.837 176.300 -0.008 0.000 1.174 243 D CA -0.003 53.991 54.000 -0.010 0.000 0.866 243 D CB 0.999 41.802 40.800 0.005 0.000 1.127 243 D HN 0.132 nan 8.370 nan 0.000 0.467 244 D N 2.855 123.255 120.400 -0.000 0.000 2.182 244 D HA -0.201 4.426 4.640 -0.021 0.000 0.201 244 D C 1.489 177.805 176.300 0.026 0.000 0.986 244 D CA 0.745 54.746 54.000 0.002 0.000 0.847 244 D CB 0.036 40.838 40.800 0.004 0.000 0.942 244 D HN 0.502 nan 8.370 nan 0.000 0.467 245 N N 0.744 119.470 118.700 0.043 0.000 2.272 245 N HA -0.142 4.586 4.740 -0.021 0.000 0.185 245 N C 0.856 176.452 175.510 0.143 0.000 1.014 245 N CA 1.235 54.331 53.050 0.077 0.000 0.870 245 N CB 0.180 38.700 38.487 0.054 0.000 0.975 245 N HN 0.066 nan 8.380 nan 0.000 0.433 246 D N -0.838 119.626 120.400 0.106 0.000 2.388 246 D HA 0.030 4.658 4.640 -0.021 0.000 0.208 246 D C 1.439 177.835 176.300 0.161 0.000 1.035 246 D CA 0.203 54.300 54.000 0.162 0.000 0.875 246 D CB 0.085 40.918 40.800 0.055 0.000 0.984 246 D HN 0.299 nan 8.370 nan 0.000 0.508 247 K N 0.967 121.391 120.400 0.039 0.000 2.074 247 K HA -0.136 4.172 4.320 -0.021 0.000 0.209 247 K C -0.759 175.809 176.600 -0.053 0.000 1.048 247 K CA 1.176 57.447 56.287 -0.027 0.000 0.926 247 K CB -0.885 31.583 32.500 -0.054 0.000 0.713 247 K HN 0.100 nan 8.250 nan 0.000 0.444 248 P HA -0.178 nan 4.420 nan 0.000 0.219 248 P C 0.361 177.353 177.300 -0.514 0.000 1.144 248 P CA 1.385 64.265 63.100 -0.366 0.000 0.806 248 P CB -0.022 31.335 31.700 -0.572 0.000 0.771 249 Y N -2.328 117.968 120.300 -0.006 0.000 2.458 249 Y HA 0.209 4.747 4.550 -0.020 0.000 0.256 249 Y C 1.126 177.037 175.900 0.018 0.000 1.159 249 Y CA -0.476 57.628 58.100 0.007 0.000 1.261 249 Y CB -0.342 38.122 38.460 0.007 0.000 1.119 249 Y HN -0.172 nan 8.280 nan 0.000 0.524 250 L N 1.302 122.583 121.223 0.096 0.000 2.410 250 L HA 0.070 4.398 4.340 -0.021 0.000 0.273 250 L C 1.603 178.523 176.870 0.083 0.000 1.152 250 L CA 0.151 55.048 54.840 0.096 0.000 0.855 250 L CB 0.955 43.044 42.059 0.051 0.000 1.129 250 L HN 0.225 nan 8.230 nan 0.000 0.463 251 T N -1.564 113.054 114.554 0.106 0.000 3.113 251 T HA 0.112 4.449 4.350 -0.021 0.000 0.256 251 T C 1.346 176.097 174.700 0.084 0.000 1.131 251 T CA 0.524 62.673 62.100 0.081 0.000 1.074 251 T CB 0.238 69.152 68.868 0.077 0.000 0.944 251 T HN 0.979 nan 8.240 nan 0.000 0.516 252 G N 0.831 109.704 108.800 0.122 0.000 2.258 252 G HA2 -0.209 3.738 3.960 -0.021 0.000 0.233 252 G HA3 -0.209 3.738 3.960 -0.021 0.000 0.233 252 G C -0.050 174.930 174.900 0.133 0.000 1.006 252 G CA 0.017 45.195 45.100 0.130 0.000 0.620 252 G HN 0.612 nan 8.290 nan 0.000 0.511 253 E N 1.004 121.266 120.200 0.104 0.000 2.373 253 E HA 0.525 4.862 4.350 -0.021 0.000 0.263 253 E C 0.621 177.242 176.600 0.035 0.000 1.073 253 E CA 0.027 56.462 56.400 0.059 0.000 0.894 253 E CB 0.970 30.697 29.700 0.046 0.000 1.008 253 E HN 0.501 nan 8.360 nan 0.000 0.420 254 R N 0.018 120.486 120.500 -0.054 0.000 2.892 254 R HA 0.412 4.740 4.340 -0.021 0.000 0.265 254 R C 0.099 176.325 176.300 -0.124 0.000 1.025 254 R CA -0.624 55.373 56.100 -0.172 0.000 0.982 254 R CB 1.702 31.804 30.300 -0.330 0.000 1.185 254 R HN 0.611 nan 8.270 nan 0.000 0.484 255 T N -2.690 111.770 114.554 -0.157 0.000 2.936 255 T HA 0.187 4.525 4.350 -0.021 0.000 0.282 255 T C 1.559 176.126 174.700 -0.222 0.000 1.003 255 T CA -0.672 61.339 62.100 -0.148 0.000 1.005 255 T CB 1.165 69.960 68.868 -0.121 0.000 1.097 255 T HN 0.365 nan 8.240 nan 0.000 0.532 256 V N -0.624 119.176 119.914 -0.190 0.000 2.380 256 V HA -0.150 3.957 4.120 -0.021 0.000 0.251 256 V C 2.119 178.051 176.094 -0.270 0.000 1.063 256 V CA 1.927 64.114 62.300 -0.188 0.000 1.055 256 V CB -1.507 30.234 31.823 -0.137 0.000 0.657 256 V HN 0.870 nan 8.190 nan 0.000 0.455 257 E N 1.433 121.375 120.200 -0.431 0.000 2.274 257 E HA 0.288 4.626 4.350 -0.021 0.000 0.194 257 E C 1.753 177.985 176.600 -0.613 0.000 0.996 257 E CA 1.125 57.164 56.400 -0.602 0.000 0.840 257 E CB -0.262 28.824 29.700 -1.023 0.000 0.772 257 E HN 0.876 nan 8.360 nan 0.000 0.491 258 G N -0.395 108.068 108.800 -0.562 0.000 2.168 258 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.197 258 G HA3 -0.222 3.725 3.960 -0.021 0.000 0.197 258 G C 0.012 174.712 174.900 -0.334 0.000 0.997 258 G CA -0.477 44.387 45.100 -0.393 0.000 0.658 258 G HN 0.228 nan 8.290 nan 0.000 0.513 259 F N 0.006 119.837 119.950 -0.199 0.000 2.410 259 F HA 0.635 5.150 4.527 -0.021 0.000 0.334 259 F C 0.810 176.450 175.800 -0.267 0.000 1.134 259 F CA -0.944 56.982 58.000 -0.124 0.000 1.227 259 F CB 0.482 39.471 39.000 -0.017 0.000 1.194 259 F HN -0.070 nan 8.300 nan 0.000 0.571 260 F N 1.099 121.182 119.950 0.222 0.000 2.404 260 F HA 0.427 4.941 4.527 -0.021 0.000 0.339 260 F C 0.468 176.336 175.800 0.114 0.000 1.105 260 F CA -0.996 57.080 58.000 0.127 0.000 1.087 260 F CB 0.842 39.898 39.000 0.094 0.000 1.143 260 F HN 0.239 nan 8.300 nan 0.000 0.491 261 R N 1.160 121.801 120.500 0.235 0.000 2.490 261 R HA 0.472 4.800 4.340 -0.021 0.000 0.280 261 R C -0.087 176.313 176.300 0.167 0.000 1.077 261 R CA -0.242 55.956 56.100 0.164 0.000 1.065 261 R CB 0.899 31.266 30.300 0.112 0.000 1.003 261 R HN 0.795 nan 8.270 nan 0.000 0.470 262 T N -2.645 111.987 114.554 0.131 0.000 2.901 262 T HA 0.547 4.884 4.350 -0.021 0.000 0.293 262 T C -0.382 174.388 174.700 0.116 0.000 1.084 262 T CA -1.109 61.072 62.100 0.134 0.000 1.008 262 T CB 1.598 70.543 68.868 0.130 0.000 1.170 262 T HN 0.505 nan 8.240 nan 0.000 0.509 263 K N 2.120 122.609 120.400 0.148 0.000 2.273 263 K HA 0.637 4.945 4.320 -0.021 0.000 0.287 263 K C -2.447 174.228 176.600 0.125 0.000 1.089 263 K CA -1.891 54.475 56.287 0.132 0.000 0.909 263 K CB -0.693 31.894 32.500 0.144 0.000 1.123 263 K HN 0.704 nan 8.250 nan 0.000 0.473 264 P HA 0.632 nan 4.420 nan 0.000 0.277 264 P C 0.637 177.973 177.300 0.060 0.000 1.276 264 P CA 0.804 63.929 63.100 0.041 0.000 0.788 264 P CB 0.960 32.673 31.700 0.021 0.000 1.114 265 G N -1.104 107.727 108.800 0.052 0.000 2.342 265 G HA2 -0.187 3.761 3.960 -0.021 0.000 0.220 265 G HA3 -0.187 3.761 3.960 -0.021 0.000 0.220 265 G C 0.281 175.259 174.900 0.131 0.000 1.243 265 G CA -0.100 45.064 45.100 0.107 0.000 1.083 265 G HN 0.589 nan 8.290 nan 0.000 0.500 266 L N 0.165 121.480 121.223 0.152 0.000 2.056 266 L HA 0.178 4.506 4.340 -0.021 0.000 0.207 266 L C 2.635 179.556 176.870 0.085 0.000 1.078 266 L CA 2.855 57.746 54.840 0.085 0.000 0.749 266 L CB -0.365 41.644 42.059 -0.083 0.000 0.901 266 L HN 0.689 nan 8.230 nan 0.000 0.433 267 E N -0.392 119.869 120.200 0.103 0.000 2.110 267 E HA -0.273 4.064 4.350 -0.021 0.000 0.193 267 E C 2.127 178.761 176.600 0.057 0.000 0.988 267 E CA 1.418 57.916 56.400 0.164 0.000 0.804 267 E CB -0.168 29.697 29.700 0.275 0.000 0.745 267 E HN 0.573 nan 8.360 nan 0.000 0.458 268 Q N -0.071 119.637 119.800 -0.153 0.000 2.046 268 Q HA -0.141 4.186 4.340 -0.021 0.000 0.200 268 Q C 2.149 177.953 176.000 -0.328 0.000 0.975 268 Q CA 1.333 56.739 55.803 -0.662 0.000 0.836 268 Q CB -0.170 28.301 28.738 -0.445 0.000 0.896 268 Q HN 0.297 nan 8.270 nan 0.000 0.428 269 A N 1.008 123.772 122.820 -0.094 0.000 1.884 269 A HA -0.247 4.060 4.320 -0.021 0.000 0.219 269 A C 1.993 179.670 177.584 0.155 0.000 1.197 269 A CA 1.800 53.859 52.037 0.037 0.000 0.637 269 A CB -0.897 18.169 19.000 0.111 0.000 0.827 269 A HN 0.494 nan 8.150 nan 0.000 0.450 270 I N 0.465 121.130 120.570 0.158 0.000 2.179 270 I HA -0.273 3.885 4.170 -0.021 0.000 0.242 270 I C 2.939 179.054 176.117 -0.003 0.000 1.088 270 I CA 1.685 63.048 61.300 0.105 0.000 1.357 270 I CB -0.290 37.734 38.000 0.041 0.000 1.051 270 I HN 0.544 nan 8.210 nan 0.000 0.409 271 S N 0.853 116.525 115.700 -0.047 0.000 2.400 271 S HA -0.177 4.281 4.470 -0.021 0.000 0.232 271 S C 2.190 176.679 174.600 -0.186 0.000 1.025 271 S CA 0.748 58.910 58.200 -0.063 0.000 0.993 271 S CB -0.264 62.922 63.200 -0.023 0.000 0.808 271 S HN 0.278 nan 8.310 nan 0.000 0.478 272 R N 1.536 121.866 120.500 -0.283 0.000 2.055 272 R HA 0.142 4.469 4.340 -0.021 0.000 0.228 272 R C 2.836 178.721 176.300 -0.692 0.000 1.143 272 R CA 1.505 57.233 56.100 -0.621 0.000 0.945 272 R CB -1.950 28.076 30.300 -0.456 0.000 0.841 272 R HN 0.554 nan 8.270 nan 0.000 0.429 273 G N 1.731 110.425 108.800 -0.178 0.000 2.556 273 G HA2 -0.263 3.684 3.960 -0.021 0.000 0.220 273 G HA3 -0.263 3.684 3.960 -0.021 0.000 0.220 273 G C 1.626 176.484 174.900 -0.069 0.000 1.156 273 G CA 0.998 46.120 45.100 0.038 0.000 0.766 273 G HN 0.231 nan 8.290 nan 0.000 0.583 274 L N 0.416 121.600 121.223 -0.065 0.000 2.093 274 L HA 0.001 4.329 4.340 -0.021 0.000 0.208 274 L C 3.374 180.281 176.870 0.061 0.000 1.085 274 L CA 0.962 55.839 54.840 0.062 0.000 0.755 274 L CB -0.348 41.782 42.059 0.119 0.000 0.904 274 L HN 0.322 nan 8.230 nan 0.000 0.435 275 A N -0.779 122.011 122.820 -0.050 0.000 1.929 275 A HA -0.159 4.149 4.320 -0.021 0.000 0.216 275 A C 2.000 179.727 177.584 0.238 0.000 1.176 275 A CA 1.061 53.125 52.037 0.046 0.000 0.628 275 A CB -0.677 18.277 19.000 -0.078 0.000 0.816 275 A HN 0.471 nan 8.150 nan 0.000 0.444 276 Y N -0.762 119.612 120.300 0.123 0.000 2.519 276 Y HA 0.084 4.622 4.550 -0.020 0.000 0.287 276 Y C 2.778 178.725 175.900 0.079 0.000 1.128 276 Y CA -0.069 58.122 58.100 0.152 0.000 1.282 276 Y CB -0.124 38.400 38.460 0.106 0.000 1.027 276 Y HN 0.367 nan 8.280 nan 0.000 0.551 277 A N 1.545 124.335 122.820 -0.051 0.000 1.883 277 A HA -0.164 4.144 4.320 -0.021 0.000 0.217 277 A C -0.350 176.963 177.584 -0.452 0.000 1.186 277 A CA 1.465 53.211 52.037 -0.485 0.000 0.624 277 A CB -1.764 16.362 19.000 -1.458 0.000 0.822 277 A HN 0.244 nan 8.150 nan 0.000 0.444 278 P HA -0.140 nan 4.420 nan 0.000 0.219 278 P C 0.569 177.649 177.300 -0.367 0.000 1.146 278 P CA 1.266 64.167 63.100 -0.332 0.000 0.808 278 P CB -0.155 31.275 31.700 -0.450 0.000 0.779 279 Y N -1.466 118.826 120.300 -0.015 0.000 2.503 279 Y HA 0.387 4.924 4.550 -0.021 0.000 0.277 279 Y C 1.533 177.445 175.900 0.020 0.000 1.102 279 Y CA -0.186 57.911 58.100 -0.006 0.000 1.261 279 Y CB -0.439 38.029 38.460 0.012 0.000 1.096 279 Y HN -0.171 nan 8.280 nan 0.000 0.546 280 A N 0.040 122.970 122.820 0.185 0.000 2.281 280 A HA 0.338 4.646 4.320 -0.021 0.000 0.329 280 A C 0.290 177.969 177.584 0.157 0.000 1.122 280 A CA -0.393 51.750 52.037 0.176 0.000 0.850 280 A CB 0.566 19.689 19.000 0.204 0.000 1.207 280 A HN 0.180 nan 8.150 nan 0.000 0.495 281 D N -0.587 119.931 120.400 0.196 0.000 2.259 281 D HA 0.162 4.789 4.640 -0.021 0.000 0.216 281 D C -0.228 176.228 176.300 0.260 0.000 0.961 281 D CA 1.205 55.346 54.000 0.235 0.000 0.878 281 D CB 0.074 41.023 40.800 0.248 0.000 1.009 281 D HN 0.304 nan 8.370 nan 0.000 0.490 282 L N 0.962 122.339 121.223 0.256 0.000 2.354 282 L HA 0.351 4.679 4.340 -0.021 0.000 0.269 282 L C -0.305 176.747 176.870 0.304 0.000 1.005 282 L CA -0.617 54.386 54.840 0.271 0.000 0.819 282 L CB 2.632 44.860 42.059 0.283 0.000 1.311 282 L HN -0.195 nan 8.230 nan 0.000 0.423 283 I N 0.948 121.712 120.570 0.324 0.000 2.525 283 I HA 0.354 4.512 4.170 -0.021 0.000 0.301 283 I C -1.205 175.250 176.117 0.563 0.000 0.992 283 I CA -0.471 61.074 61.300 0.408 0.000 1.162 283 I CB 1.861 40.068 38.000 0.345 0.000 1.332 283 I HN 0.719 nan 8.210 nan 0.000 0.458 284 W N 7.114 128.595 121.300 0.301 0.000 2.802 284 W HA 0.368 5.015 4.660 -0.021 0.000 0.331 284 W C -1.313 175.236 176.519 0.051 0.000 1.021 284 W CA -1.501 55.966 57.345 0.204 0.000 1.259 284 W CB 1.048 30.614 29.460 0.176 0.000 1.323 284 W HN 0.488 nan 8.180 nan 0.000 0.432 285 C N 7.102 126.428 119.300 0.045 0.000 2.256 285 C HA 0.315 4.762 4.460 -0.021 0.000 0.333 285 C C 0.576 175.326 174.990 -0.400 0.000 1.183 285 C CA -0.241 58.539 59.018 -0.396 0.000 1.692 285 C CB -0.586 26.584 27.740 -0.950 0.000 2.274 285 C HN 0.570 nan 8.230 nan 0.000 0.509 286 E N 3.596 123.406 120.200 -0.649 0.000 2.366 286 E HA 0.171 4.508 4.350 -0.021 0.000 0.266 286 E C 0.329 176.689 176.600 -0.400 0.000 1.015 286 E CA 0.592 56.631 56.400 -0.603 0.000 0.906 286 E CB 1.019 30.317 29.700 -0.670 0.000 0.979 286 E HN 0.875 nan 8.360 nan 0.000 0.443 287 T N 0.184 114.510 114.554 -0.381 0.000 2.916 287 T HA 0.650 4.987 4.350 -0.021 0.000 0.292 287 T C 0.695 175.188 174.700 -0.346 0.000 1.055 287 T CA -0.342 61.502 62.100 -0.426 0.000 1.009 287 T CB 1.838 70.382 68.868 -0.540 0.000 1.118 287 T HN 0.260 nan 8.240 nan 0.000 0.497 288 G N 0.039 108.641 108.800 -0.330 0.000 2.742 288 G HA2 0.476 4.423 3.960 -0.021 0.000 0.204 288 G HA3 0.476 4.423 3.960 -0.021 0.000 0.204 288 G C 0.593 175.276 174.900 -0.363 0.000 1.126 288 G CA 0.105 45.046 45.100 -0.265 0.000 0.829 288 G HN 1.083 nan 8.290 nan 0.000 0.574 289 K N 2.056 122.199 120.400 -0.429 0.000 2.267 289 K HA 0.645 4.953 4.320 -0.021 0.000 0.282 289 K C -2.782 173.404 176.600 -0.691 0.000 1.078 289 K CA -1.754 54.144 56.287 -0.647 0.000 0.903 289 K CB 0.094 32.352 32.500 -0.403 0.000 1.111 289 K HN 0.174 nan 8.250 nan 0.000 0.475 290 P HA 0.293 nan 4.420 nan 0.000 0.276 290 P C -1.134 176.032 177.300 -0.223 0.000 1.243 290 P CA 0.046 62.852 63.100 -0.489 0.000 0.768 290 P CB 0.848 31.997 31.700 -0.918 0.000 0.856 291 D N 2.524 122.983 120.400 0.098 0.000 2.613 291 D HA 0.130 4.757 4.640 -0.021 0.000 0.230 291 D C 0.746 177.093 176.300 0.079 0.000 1.365 291 D CA -0.409 53.640 54.000 0.082 0.000 0.976 291 D CB 0.841 41.649 40.800 0.013 0.000 1.415 291 D HN 0.028 nan 8.370 nan 0.000 0.589 292 L N 2.218 123.421 121.223 -0.033 0.000 2.083 292 L HA -0.070 4.257 4.340 -0.021 0.000 0.209 292 L C 2.094 178.948 176.870 -0.026 0.000 1.083 292 L CA 0.999 55.732 54.840 -0.180 0.000 0.752 292 L CB -0.162 41.738 42.059 -0.264 0.000 0.899 292 L HN 0.473 nan 8.230 nan 0.000 0.433 293 E N 0.137 120.356 120.200 0.032 0.000 2.031 293 E HA -0.294 4.044 4.350 -0.021 0.000 0.193 293 E C 2.126 178.791 176.600 0.108 0.000 0.994 293 E CA 1.648 58.082 56.400 0.058 0.000 0.800 293 E CB -0.487 29.247 29.700 0.058 0.000 0.752 293 E HN 0.424 nan 8.360 nan 0.000 0.447 294 Y N 0.379 120.699 120.300 0.034 0.000 2.097 294 Y HA -0.270 4.268 4.550 -0.021 0.000 0.282 294 Y C 2.199 178.181 175.900 0.137 0.000 1.152 294 Y CA 2.363 60.505 58.100 0.070 0.000 1.136 294 Y CB -0.685 37.801 38.460 0.043 0.000 0.975 294 Y HN 0.163 nan 8.280 nan 0.000 0.498 295 A N 0.351 123.403 122.820 0.387 0.000 1.917 295 A HA -0.279 4.029 4.320 -0.021 0.000 0.219 295 A C 2.299 180.097 177.584 0.355 0.000 1.182 295 A CA 2.133 54.395 52.037 0.375 0.000 0.633 295 A CB -0.826 18.188 19.000 0.023 0.000 0.819 295 A HN 0.549 nan 8.150 nan 0.000 0.448 296 K N -0.256 120.250 120.400 0.176 0.000 2.057 296 K HA -0.157 4.151 4.320 -0.021 0.000 0.207 296 K C 2.045 178.694 176.600 0.083 0.000 1.049 296 K CA 1.659 58.015 56.287 0.115 0.000 0.931 296 K CB -0.166 32.362 32.500 0.047 0.000 0.714 296 K HN 0.494 nan 8.250 nan 0.000 0.440 297 K N -0.270 120.156 120.400 0.044 0.000 2.026 297 K HA -0.156 4.152 4.320 -0.021 0.000 0.208 297 K C 2.017 178.610 176.600 -0.012 0.000 1.048 297 K CA 1.547 57.822 56.287 -0.019 0.000 0.929 297 K CB -0.288 32.155 32.500 -0.096 0.000 0.713 297 K HN 0.092 nan 8.250 nan 0.000 0.439 298 F N 1.782 121.659 119.950 -0.123 0.000 2.102 298 F HA -0.213 4.302 4.527 -0.021 0.000 0.298 298 F C 2.208 177.987 175.800 -0.035 0.000 1.105 298 F CA 1.413 59.373 58.000 -0.067 0.000 1.239 298 F CB -0.527 38.498 39.000 0.041 0.000 0.991 298 F HN -0.001 nan 8.300 nan 0.000 0.474 299 A N 0.191 123.039 122.820 0.047 0.000 1.873 299 A HA -0.280 4.028 4.320 -0.021 0.000 0.218 299 A C 2.158 179.597 177.584 -0.242 0.000 1.193 299 A CA 2.183 54.098 52.037 -0.204 0.000 0.629 299 A CB -1.144 17.827 19.000 -0.048 0.000 0.826 299 A HN 0.571 nan 8.150 nan 0.000 0.447 300 E N -0.613 119.557 120.200 -0.050 0.000 2.110 300 E HA -0.113 4.224 4.350 -0.021 0.000 0.193 300 E C 2.314 178.869 176.600 -0.075 0.000 0.988 300 E CA 0.892 57.290 56.400 -0.003 0.000 0.804 300 E CB -0.278 29.425 29.700 0.005 0.000 0.745 300 E HN 0.640 nan 8.360 nan 0.000 0.458 301 A N 1.222 123.946 122.820 -0.160 0.000 1.902 301 A HA -0.166 4.142 4.320 -0.021 0.000 0.217 301 A C 2.105 179.567 177.584 -0.204 0.000 1.181 301 A CA 1.007 52.942 52.037 -0.171 0.000 0.623 301 A CB -0.307 18.576 19.000 -0.196 0.000 0.818 301 A HN 0.112 nan 8.150 nan 0.000 0.443 302 I N -0.418 119.925 120.570 -0.379 0.000 2.286 302 I HA -0.176 3.981 4.170 -0.021 0.000 0.245 302 I C 2.140 178.207 176.117 -0.084 0.000 1.104 302 I CA 1.581 62.703 61.300 -0.296 0.000 1.397 302 I CB -1.814 35.863 38.000 -0.538 0.000 1.072 302 I HN 0.481 nan 8.210 nan 0.000 0.417 303 H N 1.091 120.127 119.070 -0.057 0.000 2.491 303 H HA -0.110 4.433 4.556 -0.021 0.000 0.290 303 H C 2.290 177.600 175.328 -0.030 0.000 1.050 303 H CA 1.481 57.517 56.048 -0.020 0.000 1.309 303 H CB 0.033 29.766 29.762 -0.049 0.000 1.392 303 H HN 0.351 nan 8.280 nan 0.000 0.554 304 K N 0.779 121.209 120.400 0.050 0.000 2.063 304 K HA -0.221 4.086 4.320 -0.021 0.000 0.208 304 K C 2.030 178.596 176.600 -0.056 0.000 1.048 304 K CA 1.976 58.258 56.287 -0.007 0.000 0.928 304 K CB -0.400 32.082 32.500 -0.030 0.000 0.713 304 K HN 0.244 nan 8.250 nan 0.000 0.442 305 Q N -2.053 117.698 119.800 -0.083 0.000 2.349 305 Q HA 0.310 4.638 4.340 -0.021 0.000 0.209 305 Q C -0.553 175.099 176.000 -0.580 0.000 0.920 305 Q CA 0.478 56.093 55.803 -0.313 0.000 0.901 305 Q CB 0.565 29.111 28.738 -0.319 0.000 1.021 305 Q HN 0.563 nan 8.270 nan 0.000 0.519 306 F N 1.220 121.175 119.950 0.010 0.000 2.564 306 F HA 0.447 4.962 4.527 -0.020 0.000 0.368 306 F C -2.221 173.642 175.800 0.105 0.000 1.127 306 F CA -2.622 55.402 58.000 0.041 0.000 1.170 306 F CB 1.456 40.476 39.000 0.034 0.000 1.397 306 F HN -0.133 nan 8.300 nan 0.000 0.493 307 P HA 0.229 nan 4.420 nan 0.000 0.271 307 P C 0.816 178.172 177.300 0.094 0.000 1.216 307 P CA 0.410 63.577 63.100 0.111 0.000 0.771 307 P CB 1.097 32.808 31.700 0.017 0.000 0.864 308 G N 1.416 110.199 108.800 -0.029 0.000 2.153 308 G HA2 -0.286 3.662 3.960 -0.021 0.000 0.252 308 G HA3 -0.286 3.662 3.960 -0.021 0.000 0.252 308 G C 0.197 175.169 174.900 0.119 0.000 0.994 308 G CA -0.010 45.065 45.100 -0.040 0.000 0.698 308 G HN 0.637 nan 8.290 nan 0.000 0.521 309 K N 0.629 121.203 120.400 0.291 0.000 2.379 309 K HA 0.516 4.824 4.320 -0.021 0.000 0.284 309 K C 1.034 177.769 176.600 0.226 0.000 1.044 309 K CA -0.458 55.975 56.287 0.243 0.000 0.974 309 K CB 0.114 32.733 32.500 0.199 0.000 0.962 309 K HN 0.268 nan 8.250 nan 0.000 0.474 310 L N 5.942 127.267 121.223 0.168 0.000 2.455 310 L HA 0.178 4.505 4.340 -0.021 0.000 0.272 310 L C 0.030 177.006 176.870 0.176 0.000 1.174 310 L CA -0.114 54.817 54.840 0.151 0.000 0.869 310 L CB 0.049 42.190 42.059 0.136 0.000 1.130 310 L HN 0.494 nan 8.230 nan 0.000 0.474 311 L N 2.315 123.636 121.223 0.164 0.000 2.286 311 L HA 0.681 5.008 4.340 -0.021 0.000 0.265 311 L C 0.032 177.141 176.870 0.399 0.000 1.012 311 L CA -0.543 54.447 54.840 0.250 0.000 0.818 311 L CB 2.121 44.196 42.059 0.027 0.000 1.337 311 L HN 0.720 nan 8.230 nan 0.000 0.438 312 S N -0.585 115.414 115.700 0.499 0.000 2.627 312 S HA 0.709 5.167 4.470 -0.021 0.000 0.283 312 S C -1.474 173.238 174.600 0.188 0.000 1.127 312 S CA -0.719 57.706 58.200 0.374 0.000 0.863 312 S CB 2.220 65.625 63.200 0.343 0.000 1.121 312 S HN 0.545 nan 8.310 nan 0.000 0.479 313 Y N 1.906 121.962 120.300 -0.408 0.000 2.441 313 Y HA 0.443 4.981 4.550 -0.021 0.000 0.334 313 Y C -1.390 173.890 175.900 -1.033 0.000 1.061 313 Y CA -0.665 57.083 58.100 -0.587 0.000 1.032 313 Y CB 1.622 39.718 38.460 -0.607 0.000 1.266 313 Y HN 0.955 nan 8.280 nan 0.000 0.441 314 N N 4.837 122.858 118.700 -1.131 0.000 2.425 314 N HA 0.242 4.970 4.740 -0.021 0.000 0.268 314 N C -1.277 173.933 175.510 -0.499 0.000 0.991 314 N CA -0.376 52.061 53.050 -1.022 0.000 0.931 314 N CB 1.127 39.309 38.487 -0.508 0.000 1.130 314 N HN 0.538 nan 8.380 nan 0.000 0.493 315 C N 1.920 121.076 119.300 -0.241 0.000 2.442 315 C HA 0.222 4.669 4.460 -0.021 0.000 0.362 315 C C 1.413 176.480 174.990 0.129 0.000 1.242 315 C CA -0.875 58.198 59.018 0.091 0.000 1.741 315 C CB -1.154 26.626 27.740 0.067 0.000 2.378 315 C HN 0.775 nan 8.230 nan 0.000 0.549 316 S N 5.469 121.242 115.700 0.122 0.000 2.544 316 S HA 0.088 4.546 4.470 -0.021 0.000 0.290 316 S C -0.540 174.229 174.600 0.282 0.000 1.276 316 S CA -0.586 57.666 58.200 0.086 0.000 1.075 316 S CB 0.630 63.796 63.200 -0.056 0.000 0.849 316 S HN 0.704 nan 8.310 nan 0.000 0.494 317 P HA 0.011 nan 4.420 nan 0.000 0.231 317 P C 1.270 178.621 177.300 0.086 0.000 1.168 317 P CA 0.627 63.791 63.100 0.106 0.000 0.779 317 P CB -0.122 31.618 31.700 0.067 0.000 0.844 318 S N -1.007 114.747 115.700 0.090 0.000 2.395 318 S HA -0.046 4.412 4.470 -0.021 0.000 0.225 318 S C 0.752 175.381 174.600 0.048 0.000 1.027 318 S CA -0.279 57.957 58.200 0.059 0.000 0.965 318 S CB -1.463 61.753 63.200 0.027 0.000 0.812 318 S HN -0.015 nan 8.310 nan 0.000 0.482 319 F N 4.205 124.068 119.950 -0.146 0.000 2.607 319 F HA 0.301 4.816 4.527 -0.021 0.000 0.374 319 F C 0.466 176.107 175.800 -0.265 0.000 1.104 319 F CA -0.779 57.030 58.000 -0.319 0.000 1.296 319 F CB 0.244 38.851 39.000 -0.655 0.000 1.085 319 F HN 0.094 nan 8.300 nan 0.000 0.584 320 N N 5.847 124.015 118.700 -0.887 0.000 2.415 320 N HA -0.000 4.727 4.740 -0.021 0.000 0.246 320 N C 0.098 175.128 175.510 -0.800 0.000 1.078 320 N CA -0.118 52.567 53.050 -0.609 0.000 0.942 320 N CB 0.202 38.415 38.487 -0.457 0.000 1.140 320 N HN 0.710 nan 8.380 nan 0.000 0.501 321 W N 3.197 124.266 121.300 -0.387 0.000 2.453 321 W HA 0.038 4.686 4.660 -0.021 0.000 0.289 321 W C 2.383 178.804 176.519 -0.164 0.000 1.215 321 W CA 1.287 58.518 57.345 -0.191 0.000 1.297 321 W CB -0.379 29.032 29.460 -0.082 0.000 1.113 321 W HN 0.571 nan 8.180 nan 0.000 0.551 322 K N 1.137 121.562 120.400 0.042 0.000 2.057 322 K HA -0.097 4.211 4.320 -0.021 0.000 0.206 322 K C 1.908 178.474 176.600 -0.057 0.000 1.050 322 K CA 2.457 58.741 56.287 -0.004 0.000 0.935 322 K CB -1.491 30.994 32.500 -0.026 0.000 0.715 322 K HN 0.228 nan 8.250 nan 0.000 0.439 323 K N 1.363 121.684 120.400 -0.131 0.000 2.097 323 K HA -0.136 4.172 4.320 -0.021 0.000 0.206 323 K C 2.108 178.631 176.600 -0.129 0.000 1.049 323 K CA 1.945 58.148 56.287 -0.141 0.000 0.933 323 K CB -0.668 31.716 32.500 -0.193 0.000 0.717 323 K HN 0.682 nan 8.250 nan 0.000 0.442 324 N N -1.117 117.476 118.700 -0.179 0.000 2.414 324 N HA 0.165 4.893 4.740 -0.021 0.000 0.177 324 N C -0.286 175.241 175.510 0.029 0.000 1.062 324 N CA 0.106 53.105 53.050 -0.084 0.000 0.890 324 N CB 0.654 39.077 38.487 -0.106 0.000 1.070 324 N HN 0.213 nan 8.380 nan 0.000 0.454 325 L N 1.582 122.838 121.223 0.055 0.000 2.362 325 L HA 0.338 4.666 4.340 -0.021 0.000 0.271 325 L C -0.655 176.266 176.870 0.085 0.000 1.002 325 L CA -0.973 53.933 54.840 0.110 0.000 0.818 325 L CB 1.616 43.794 42.059 0.199 0.000 1.298 325 L HN 0.152 nan 8.230 nan 0.000 0.420 326 D N 0.039 120.484 120.400 0.075 0.000 2.358 326 D HA 0.067 4.695 4.640 -0.021 0.000 0.244 326 D C 0.445 176.784 176.300 0.066 0.000 1.163 326 D CA -0.360 53.673 54.000 0.055 0.000 0.945 326 D CB 0.992 41.818 40.800 0.043 0.000 1.152 326 D HN 0.350 nan 8.370 nan 0.000 0.451 327 D N 0.213 120.639 120.400 0.044 0.000 2.182 327 D HA -0.145 4.482 4.640 -0.021 0.000 0.201 327 D C 1.946 178.274 176.300 0.046 0.000 0.986 327 D CA 1.980 56.003 54.000 0.037 0.000 0.847 327 D CB -0.393 40.418 40.800 0.017 0.000 0.942 327 D HN 0.558 nan 8.370 nan 0.000 0.467 328 A N -0.132 122.716 122.820 0.047 0.000 1.898 328 A HA -0.144 4.163 4.320 -0.021 0.000 0.216 328 A C 2.335 179.962 177.584 0.072 0.000 1.181 328 A CA 1.902 53.967 52.037 0.047 0.000 0.620 328 A CB -0.784 18.238 19.000 0.037 0.000 0.819 328 A HN 0.213 nan 8.150 nan 0.000 0.442 329 T N 0.304 114.919 114.554 0.101 0.000 2.737 329 T HA -0.051 4.287 4.350 -0.021 0.000 0.265 329 T C 1.809 176.657 174.700 0.247 0.000 1.038 329 T CA 1.398 63.596 62.100 0.164 0.000 1.144 329 T CB -0.398 68.579 68.868 0.182 0.000 0.866 329 T HN 0.401 nan 8.240 nan 0.000 0.434 330 I N 1.485 122.175 120.570 0.200 0.000 2.163 330 I HA -0.232 3.926 4.170 -0.021 0.000 0.243 330 I C 2.863 179.034 176.117 0.090 0.000 1.085 330 I CA 1.341 62.737 61.300 0.160 0.000 1.347 330 I CB -0.412 37.642 38.000 0.089 0.000 1.044 330 I HN 0.201 nan 8.210 nan 0.000 0.408 331 A N 1.032 123.891 122.820 0.065 0.000 2.015 331 A HA -0.187 4.121 4.320 -0.021 0.000 0.219 331 A C 2.259 179.873 177.584 0.049 0.000 1.163 331 A CA 1.642 53.699 52.037 0.033 0.000 0.646 331 A CB -0.405 18.608 19.000 0.022 0.000 0.806 331 A HN 0.563 nan 8.150 nan 0.000 0.448 332 K N -2.198 118.245 120.400 0.072 0.000 2.361 332 K HA 0.140 4.448 4.320 -0.021 0.000 0.194 332 K C 1.541 178.148 176.600 0.012 0.000 1.032 332 K CA 0.135 56.442 56.287 0.034 0.000 1.048 332 K CB -0.332 32.178 32.500 0.017 0.000 0.842 332 K HN 0.220 nan 8.250 nan 0.000 0.526 333 F N 3.217 123.122 119.950 -0.075 0.000 2.043 333 F HA -0.251 4.263 4.527 -0.021 0.000 0.297 333 F C 2.465 178.131 175.800 -0.224 0.000 1.121 333 F CA 2.061 59.999 58.000 -0.102 0.000 1.199 333 F CB -0.055 38.932 39.000 -0.020 0.000 0.968 333 F HN 0.078 nan 8.300 nan 0.000 0.478 334 Q N -0.112 119.661 119.800 -0.046 0.000 2.124 334 Q HA -0.200 4.128 4.340 -0.021 0.000 0.202 334 Q C 2.180 177.723 176.000 -0.763 0.000 0.977 334 Q CA 1.374 56.955 55.803 -0.370 0.000 0.850 334 Q CB -0.242 28.330 28.738 -0.277 0.000 0.901 334 Q HN 0.427 nan 8.270 nan 0.000 0.429 335 K N 0.856 120.967 120.400 -0.483 0.000 2.063 335 K HA -0.200 4.108 4.320 -0.021 0.000 0.208 335 K C 1.902 178.327 176.600 -0.293 0.000 1.048 335 K CA 1.229 57.310 56.287 -0.343 0.000 0.928 335 K CB -0.109 32.364 32.500 -0.045 0.000 0.713 335 K HN 0.193 nan 8.250 nan 0.000 0.442 336 E N 1.087 121.114 120.200 -0.287 0.000 2.072 336 E HA -0.060 4.278 4.350 -0.021 0.000 0.191 336 E C 2.078 178.522 176.600 -0.261 0.000 0.985 336 E CA 0.613 56.863 56.400 -0.251 0.000 0.801 336 E CB -0.070 29.459 29.700 -0.285 0.000 0.750 336 E HN 0.158 nan 8.360 nan 0.000 0.452 337 L N -0.483 120.506 121.223 -0.390 0.000 2.083 337 L HA -0.111 4.217 4.340 -0.021 0.000 0.209 337 L C 2.466 179.303 176.870 -0.055 0.000 1.083 337 L CA 1.192 55.900 54.840 -0.220 0.000 0.752 337 L CB -0.736 41.023 42.059 -0.499 0.000 0.899 337 L HN 0.311 nan 8.230 nan 0.000 0.433 338 G N -0.329 108.308 108.800 -0.271 0.000 2.440 338 G HA2 -0.284 3.664 3.960 -0.021 0.000 0.218 338 G HA3 -0.284 3.664 3.960 -0.021 0.000 0.218 338 G C 1.780 176.677 174.900 -0.005 0.000 1.154 338 G CA 0.875 45.899 45.100 -0.127 0.000 0.767 338 G HN 0.476 nan 8.290 nan 0.000 0.552 339 A N 0.743 123.537 122.820 -0.043 0.000 1.908 339 A HA -0.022 4.286 4.320 -0.021 0.000 0.218 339 A C 2.457 180.022 177.584 -0.032 0.000 1.181 339 A CA 1.916 53.938 52.037 -0.026 0.000 0.627 339 A CB -0.389 18.587 19.000 -0.040 0.000 0.818 339 A HN 0.395 nan 8.150 nan 0.000 0.445 340 M N -1.890 117.694 119.600 -0.026 0.000 2.358 340 M HA 0.040 4.508 4.480 -0.021 0.000 0.264 340 M C 1.515 177.773 176.300 -0.070 0.000 1.064 340 M CA 1.292 56.576 55.300 -0.027 0.000 1.093 340 M CB -0.016 32.607 32.600 0.038 0.000 1.401 340 M HN 0.688 nan 8.290 nan 0.000 0.440 341 G N -1.175 107.571 108.800 -0.089 0.000 2.227 341 G HA2 -0.191 3.757 3.960 -0.021 0.000 0.168 341 G HA3 -0.191 3.757 3.960 -0.021 0.000 0.168 341 G C -0.321 174.508 174.900 -0.118 0.000 1.006 341 G CA -0.769 44.288 45.100 -0.072 0.000 0.684 341 G HN 0.442 nan 8.290 nan 0.000 0.489 342 Y N 2.206 122.561 120.300 0.091 0.000 2.568 342 Y HA 0.353 4.891 4.550 -0.021 0.000 0.338 342 Y C 1.706 177.670 175.900 0.107 0.000 1.245 342 Y CA -0.408 57.747 58.100 0.092 0.000 1.667 342 Y CB 0.636 39.096 38.460 -0.000 0.000 1.568 342 Y HN -0.071 nan 8.280 nan 0.000 0.471 343 K N 1.266 121.827 120.400 0.268 0.000 2.432 343 K HA -0.003 4.305 4.320 -0.021 0.000 0.196 343 K C -0.370 176.464 176.600 0.389 0.000 1.038 343 K CA 0.393 56.848 56.287 0.281 0.000 0.986 343 K CB 0.175 32.784 32.500 0.182 0.000 0.782 343 K HN 0.380 nan 8.250 nan 0.000 0.485 344 F N 1.766 121.846 119.950 0.216 0.000 2.499 344 F HA 0.274 4.788 4.527 -0.021 0.000 0.333 344 F C -0.884 175.027 175.800 0.184 0.000 1.138 344 F CA -0.767 57.367 58.000 0.223 0.000 0.945 344 F CB 1.197 40.331 39.000 0.222 0.000 1.181 344 F HN -0.180 nan 8.300 nan 0.000 0.435 345 Q N 6.031 125.634 119.800 -0.329 0.000 2.397 345 Q HA 0.731 5.058 4.340 -0.021 0.000 0.275 345 Q C -1.647 174.074 176.000 -0.464 0.000 1.090 345 Q CA -0.934 54.622 55.803 -0.411 0.000 0.809 345 Q CB 3.247 31.872 28.738 -0.189 0.000 1.362 345 Q HN 0.593 nan 8.270 nan 0.000 0.431 346 F N -1.589 118.083 119.950 -0.463 0.000 2.703 346 F HA 0.598 5.113 4.527 -0.020 0.000 0.308 346 F C -1.499 174.106 175.800 -0.324 0.000 1.126 346 F CA -1.228 56.496 58.000 -0.461 0.000 0.959 346 F CB 0.901 39.472 39.000 -0.716 0.000 1.297 346 F HN 0.316 nan 8.300 nan 0.000 0.441 347 I N 2.640 123.205 120.570 -0.008 0.000 2.312 347 I HA 0.195 4.353 4.170 -0.021 0.000 0.290 347 I C 1.057 177.249 176.117 0.124 0.000 1.008 347 I CA -0.346 60.961 61.300 0.012 0.000 1.226 347 I CB 2.060 40.053 38.000 -0.012 0.000 1.371 347 I HN 0.982 nan 8.210 nan 0.000 0.468 348 T N 4.070 118.712 114.554 0.146 0.000 2.737 348 T HA -0.065 4.272 4.350 -0.021 0.000 0.265 348 T C 1.224 176.080 174.700 0.261 0.000 1.038 348 T CA 1.023 63.286 62.100 0.271 0.000 1.144 348 T CB -0.105 68.928 68.868 0.275 0.000 0.866 348 T HN 0.533 nan 8.240 nan 0.000 0.434 349 L N 0.831 122.141 121.223 0.146 0.000 2.741 349 L HA 0.506 4.834 4.340 -0.021 0.000 0.237 349 L C 2.754 179.818 176.870 0.323 0.000 1.178 349 L CA -0.006 54.925 54.840 0.151 0.000 0.973 349 L CB -0.663 41.324 42.059 -0.119 0.000 1.255 349 L HN 0.296 nan 8.230 nan 0.000 0.498 350 A N 1.430 124.403 122.820 0.255 0.000 1.881 350 A HA -0.261 4.047 4.320 -0.021 0.000 0.219 350 A C 2.371 180.093 177.584 0.230 0.000 1.215 350 A CA 2.444 54.609 52.037 0.213 0.000 0.648 350 A CB -1.242 17.842 19.000 0.141 0.000 0.832 350 A HN 0.461 nan 8.150 nan 0.000 0.455 351 G N -1.710 107.222 108.800 0.220 0.000 2.440 351 G HA2 -0.225 3.722 3.960 -0.021 0.000 0.218 351 G HA3 -0.225 3.722 3.960 -0.021 0.000 0.218 351 G C 1.436 176.467 174.900 0.217 0.000 1.154 351 G CA 1.264 46.481 45.100 0.196 0.000 0.767 351 G HN 0.535 nan 8.290 nan 0.000 0.552 352 F N 1.423 121.438 119.950 0.108 0.000 2.025 352 F HA -0.176 4.338 4.527 -0.021 0.000 0.297 352 F C 2.780 178.594 175.800 0.024 0.000 1.132 352 F CA 2.254 60.291 58.000 0.061 0.000 1.191 352 F CB -0.598 38.419 39.000 0.029 0.000 0.963 352 F HN 0.205 nan 8.300 nan 0.000 0.481 353 H N 0.120 119.266 119.070 0.126 0.000 2.353 353 H HA -0.171 4.372 4.556 -0.020 0.000 0.298 353 H C 2.318 177.647 175.328 0.002 0.000 1.103 353 H CA 1.553 57.597 56.048 -0.007 0.000 1.293 353 H CB -1.039 28.770 29.762 0.077 0.000 1.372 353 H HN 0.451 nan 8.280 nan 0.000 0.501 354 A N 1.408 124.328 122.820 0.166 0.000 1.835 354 A HA -0.146 4.162 4.320 -0.021 0.000 0.215 354 A C 2.687 180.320 177.584 0.081 0.000 1.199 354 A CA 1.436 53.552 52.037 0.132 0.000 0.615 354 A CB -1.165 17.898 19.000 0.106 0.000 0.838 354 A HN 0.367 nan 8.150 nan 0.000 0.444 355 L N -0.102 121.143 121.223 0.036 0.000 1.997 355 L HA -0.293 4.035 4.340 -0.021 0.000 0.216 355 L C 2.244 179.085 176.870 -0.047 0.000 1.074 355 L CA 2.265 57.104 54.840 -0.002 0.000 0.763 355 L CB -0.452 41.610 42.059 0.006 0.000 0.890 355 L HN 0.470 nan 8.230 nan 0.000 0.434 356 N N -1.453 117.159 118.700 -0.146 0.000 2.270 356 N HA -0.217 4.511 4.740 -0.021 0.000 0.181 356 N C 1.748 177.251 175.510 -0.011 0.000 1.016 356 N CA 1.462 54.405 53.050 -0.178 0.000 0.870 356 N CB -0.182 37.995 38.487 -0.517 0.000 0.979 356 N HN 0.467 nan 8.380 nan 0.000 0.431 357 Y N 2.450 122.715 120.300 -0.059 0.000 2.243 357 Y HA -0.079 4.458 4.550 -0.020 0.000 0.293 357 Y C 2.480 178.422 175.900 0.070 0.000 1.124 357 Y CA 1.123 59.237 58.100 0.023 0.000 1.159 357 Y CB -0.422 38.047 38.460 0.014 0.000 1.008 357 Y HN -0.038 nan 8.280 nan 0.000 0.527 358 S N 0.584 116.193 115.700 -0.151 0.000 2.359 358 S HA -0.306 4.151 4.470 -0.021 0.000 0.223 358 S C 1.979 176.458 174.600 -0.202 0.000 1.039 358 S CA 1.900 59.964 58.200 -0.226 0.000 1.042 358 S CB -0.730 62.427 63.200 -0.071 0.000 0.915 358 S HN 0.519 nan 8.310 nan 0.000 0.439 359 M N 1.125 120.668 119.600 -0.095 0.000 2.132 359 M HA 0.140 4.608 4.480 -0.021 0.000 0.263 359 M C 1.778 178.050 176.300 -0.046 0.000 1.065 359 M CA 1.108 56.370 55.300 -0.063 0.000 1.122 359 M CB -0.916 31.667 32.600 -0.027 0.000 1.365 359 M HN 0.303 nan 8.290 nan 0.000 0.411 360 F N 0.534 120.405 119.950 -0.132 0.000 2.134 360 F HA -0.238 4.276 4.527 -0.021 0.000 0.299 360 F C 2.075 177.811 175.800 -0.107 0.000 1.097 360 F CA 2.083 60.033 58.000 -0.083 0.000 1.264 360 F CB -0.631 38.338 39.000 -0.052 0.000 1.001 360 F HN 0.330 nan 8.300 nan 0.000 0.479 361 N N 0.989 119.597 118.700 -0.153 0.000 2.039 361 N HA -0.221 4.507 4.740 -0.021 0.000 0.193 361 N C 2.073 177.468 175.510 -0.192 0.000 1.044 361 N CA 1.894 54.794 53.050 -0.251 0.000 0.847 361 N CB -0.718 37.425 38.487 -0.574 0.000 1.030 361 N HN 0.507 nan 8.380 nan 0.000 0.422 362 L N 0.067 121.187 121.223 -0.172 0.000 1.990 362 L HA -0.212 4.116 4.340 -0.021 0.000 0.213 362 L C 2.176 179.010 176.870 -0.060 0.000 1.072 362 L CA 1.842 56.627 54.840 -0.091 0.000 0.755 362 L CB -0.632 41.377 42.059 -0.084 0.000 0.889 362 L HN 0.276 nan 8.230 nan 0.000 0.432 363 A N -1.392 121.355 122.820 -0.122 0.000 1.908 363 A HA -0.310 3.998 4.320 -0.021 0.000 0.218 363 A C 2.230 179.755 177.584 -0.098 0.000 1.181 363 A CA 1.804 53.789 52.037 -0.087 0.000 0.627 363 A CB -1.092 17.829 19.000 -0.131 0.000 0.818 363 A HN 0.654 nan 8.150 nan 0.000 0.445 364 H N -0.304 118.538 119.070 -0.380 0.000 2.319 364 H HA -0.142 4.401 4.556 -0.021 0.000 0.299 364 H C 2.355 177.594 175.328 -0.149 0.000 1.092 364 H CA 1.958 57.793 56.048 -0.355 0.000 1.302 364 H CB -0.446 28.987 29.762 -0.548 0.000 1.373 364 H HN 0.433 nan 8.280 nan 0.000 0.497 365 G N -0.328 108.478 108.800 0.011 0.000 2.459 365 G HA2 -0.337 3.611 3.960 -0.021 0.000 0.217 365 G HA3 -0.337 3.611 3.960 -0.021 0.000 0.217 365 G C 1.692 176.601 174.900 0.015 0.000 1.183 365 G CA 0.845 45.960 45.100 0.024 0.000 0.776 365 G HN 0.498 nan 8.290 nan 0.000 0.552 366 Y N 2.077 122.331 120.300 -0.077 0.000 2.151 366 Y HA -0.145 4.394 4.550 -0.020 0.000 0.284 366 Y C 2.949 178.794 175.900 -0.091 0.000 1.166 366 Y CA 1.520 59.582 58.100 -0.064 0.000 1.163 366 Y CB -0.424 38.002 38.460 -0.057 0.000 0.974 366 Y HN 0.253 nan 8.280 nan 0.000 0.511 367 A N -0.183 122.581 122.820 -0.092 0.000 2.015 367 A HA -0.099 4.208 4.320 -0.021 0.000 0.219 367 A C 2.327 179.785 177.584 -0.210 0.000 1.163 367 A CA 2.151 54.079 52.037 -0.182 0.000 0.646 367 A CB -0.963 17.930 19.000 -0.177 0.000 0.806 367 A HN 0.501 nan 8.150 nan 0.000 0.448 368 R N -0.994 119.389 120.500 -0.195 0.000 2.087 368 R HA 0.106 4.433 4.340 -0.021 0.000 0.213 368 R C 2.201 178.429 176.300 -0.120 0.000 1.137 368 R CA 1.914 57.922 56.100 -0.154 0.000 1.022 368 R CB -1.372 28.845 30.300 -0.138 0.000 0.920 368 R HN 0.822 nan 8.270 nan 0.000 0.451 369 T N -2.750 111.743 114.554 -0.103 0.000 3.040 369 T HA 0.295 4.633 4.350 -0.021 0.000 0.266 369 T C 0.712 175.353 174.700 -0.100 0.000 1.005 369 T CA 0.657 62.712 62.100 -0.075 0.000 0.906 369 T CB 0.274 69.127 68.868 -0.025 0.000 1.082 369 T HN 0.530 nan 8.240 nan 0.000 0.531 370 Q N 0.397 120.073 119.800 -0.207 0.000 1.786 370 Q HA -0.240 4.088 4.340 -0.021 0.000 0.369 370 Q C 1.254 177.234 176.000 -0.035 0.000 0.796 370 Q CA 1.964 57.556 55.803 -0.350 0.000 0.877 370 Q CB -1.469 27.083 28.738 -0.310 0.000 3.276 370 Q HN 0.308 nan 8.270 nan 0.000 0.718 371 M N 0.419 120.033 119.600 0.023 0.000 2.358 371 M HA -0.075 4.393 4.480 -0.021 0.000 0.264 371 M C 1.934 178.341 176.300 0.179 0.000 1.064 371 M CA 2.199 57.594 55.300 0.159 0.000 1.093 371 M CB -1.299 31.363 32.600 0.103 0.000 1.401 371 M HN 0.581 nan 8.290 nan 0.000 0.440 372 S N 0.843 116.601 115.700 0.097 0.000 2.382 372 S HA -0.071 4.386 4.470 -0.021 0.000 0.228 372 S C 2.164 176.816 174.600 0.086 0.000 1.027 372 S CA 1.143 59.390 58.200 0.078 0.000 0.991 372 S CB -0.759 62.465 63.200 0.038 0.000 0.823 372 S HN 0.505 nan 8.310 nan 0.000 0.469 373 A N 1.748 124.635 122.820 0.111 0.000 1.883 373 A HA -0.061 4.246 4.320 -0.021 0.000 0.217 373 A C 1.946 179.603 177.584 0.122 0.000 1.186 373 A CA 1.689 53.793 52.037 0.113 0.000 0.624 373 A CB -1.102 17.993 19.000 0.158 0.000 0.822 373 A HN 0.511 nan 8.150 nan 0.000 0.444 374 F N 0.817 120.804 119.950 0.062 0.000 2.171 374 F HA -0.134 4.381 4.527 -0.020 0.000 0.300 374 F C 2.121 177.911 175.800 -0.017 0.000 1.090 374 F CA 1.810 59.815 58.000 0.009 0.000 1.293 374 F CB -0.205 38.808 39.000 0.022 0.000 1.013 374 F HN 0.023 nan 8.300 nan 0.000 0.486 375 V N 0.432 120.319 119.914 -0.045 0.000 2.515 375 V HA -0.212 3.896 4.120 -0.021 0.000 0.250 375 V C 2.375 178.364 176.094 -0.175 0.000 1.058 375 V CA 1.763 63.987 62.300 -0.127 0.000 1.064 375 V CB -0.709 31.137 31.823 0.038 0.000 0.675 375 V HN 0.254 nan 8.190 nan 0.000 0.461 376 E N 0.230 120.362 120.200 -0.113 0.000 2.049 376 E HA -0.256 4.081 4.350 -0.021 0.000 0.198 376 E C 2.172 178.661 176.600 -0.185 0.000 1.007 376 E CA 1.453 57.790 56.400 -0.104 0.000 0.809 376 E CB -0.519 29.148 29.700 -0.055 0.000 0.749 376 E HN 0.468 nan 8.360 nan 0.000 0.450 377 L N 1.440 122.501 121.223 -0.271 0.000 2.017 377 L HA -0.190 4.138 4.340 -0.021 0.000 0.208 377 L C 2.522 179.121 176.870 -0.452 0.000 1.073 377 L CA 1.993 56.635 54.840 -0.330 0.000 0.745 377 L CB -0.908 40.946 42.059 -0.342 0.000 0.894 377 L HN 0.119 nan 8.230 nan 0.000 0.432 378 Q N -1.295 118.094 119.800 -0.685 0.000 2.061 378 Q HA -0.261 4.067 4.340 -0.021 0.000 0.204 378 Q C 2.183 177.711 176.000 -0.786 0.000 0.984 378 Q CA 1.990 57.317 55.803 -0.793 0.000 0.846 378 Q CB -0.106 28.159 28.738 -0.789 0.000 0.902 378 Q HN 0.558 nan 8.270 nan 0.000 0.421 379 Q N -0.203 119.364 119.800 -0.387 0.000 2.096 379 Q HA -0.177 4.151 4.340 -0.021 0.000 0.204 379 Q C 2.038 177.974 176.000 -0.107 0.000 0.982 379 Q CA 1.563 57.308 55.803 -0.096 0.000 0.850 379 Q CB -0.550 28.199 28.738 0.017 0.000 0.901 379 Q HN 0.521 nan 8.270 nan 0.000 0.422 380 A N 1.187 123.907 122.820 -0.165 0.000 1.940 380 A HA -0.227 4.081 4.320 -0.021 0.000 0.219 380 A C 2.006 179.503 177.584 -0.146 0.000 1.176 380 A CA 1.651 53.610 52.037 -0.130 0.000 0.631 380 A CB -0.460 18.453 19.000 -0.144 0.000 0.814 380 A HN 0.427 nan 8.150 nan 0.000 0.446 381 E N -0.946 119.112 120.200 -0.235 0.000 2.077 381 E HA -0.160 4.178 4.350 -0.021 0.000 0.193 381 E C 1.734 178.367 176.600 0.055 0.000 0.989 381 E CA 1.285 57.615 56.400 -0.116 0.000 0.800 381 E CB -0.321 29.308 29.700 -0.120 0.000 0.746 381 E HN 0.805 nan 8.360 nan 0.000 0.452 382 F N 0.962 120.958 119.950 0.075 0.000 2.134 382 F HA -0.165 4.350 4.527 -0.021 0.000 0.299 382 F C 2.603 178.438 175.800 0.058 0.000 1.097 382 F CA 0.352 58.394 58.000 0.070 0.000 1.264 382 F CB -0.261 38.760 39.000 0.035 0.000 1.001 382 F HN 0.043 nan 8.300 nan 0.000 0.479 383 A N 0.282 123.222 122.820 0.200 0.000 2.032 383 A HA -0.161 4.147 4.320 -0.021 0.000 0.221 383 A C 2.241 179.877 177.584 0.086 0.000 1.165 383 A CA 1.768 53.871 52.037 0.109 0.000 0.645 383 A CB -1.013 18.018 19.000 0.052 0.000 0.807 383 A HN 0.353 nan 8.150 nan 0.000 0.453 384 A N -0.759 122.112 122.820 0.086 0.000 2.123 384 A HA 0.424 4.731 4.320 -0.021 0.000 0.214 384 A C 2.307 180.001 177.584 0.184 0.000 1.152 384 A CA 1.289 53.368 52.037 0.071 0.000 0.728 384 A CB -0.708 18.241 19.000 -0.085 0.000 0.814 384 A HN 0.954 nan 8.150 nan 0.000 0.464 385 A N 1.001 123.962 122.820 0.235 0.000 1.884 385 A HA -0.302 4.005 4.320 -0.021 0.000 0.219 385 A C 1.765 179.433 177.584 0.140 0.000 1.197 385 A CA 2.075 54.240 52.037 0.212 0.000 0.637 385 A CB -0.771 18.343 19.000 0.190 0.000 0.827 385 A HN 0.471 nan 8.150 nan 0.000 0.450 386 D N -0.296 120.167 120.400 0.105 0.000 2.192 386 D HA -0.210 4.418 4.640 -0.021 0.000 0.189 386 D C 1.753 178.093 176.300 0.067 0.000 1.007 386 D CA 2.027 56.069 54.000 0.071 0.000 0.859 386 D CB -0.357 40.475 40.800 0.054 0.000 0.936 386 D HN 0.581 nan 8.370 nan 0.000 0.447 387 K N -0.877 119.566 120.400 0.072 0.000 2.486 387 K HA 0.154 4.462 4.320 -0.021 0.000 0.194 387 K C 1.012 177.657 176.600 0.076 0.000 1.033 387 K CA 0.648 56.970 56.287 0.058 0.000 1.004 387 K CB 0.555 33.079 32.500 0.040 0.000 0.798 387 K HN 0.255 nan 8.250 nan 0.000 0.495 388 G N 1.200 110.068 108.800 0.113 0.000 2.189 388 G HA2 -0.189 3.758 3.960 -0.021 0.000 0.113 388 G HA3 -0.189 3.758 3.960 -0.021 0.000 0.113 388 G C -0.830 174.187 174.900 0.196 0.000 1.038 388 G CA -0.861 44.310 45.100 0.118 0.000 0.704 388 G HN 0.181 nan 8.290 nan 0.000 0.490 389 F N 3.115 123.089 119.950 0.040 0.000 2.350 389 F HA 0.565 5.080 4.527 -0.020 0.000 0.365 389 F C 1.477 177.312 175.800 0.058 0.000 1.122 389 F CA -0.029 57.997 58.000 0.045 0.000 1.139 389 F CB 1.327 40.348 39.000 0.034 0.000 1.220 389 F HN 0.128 nan 8.300 nan 0.000 0.499 390 T N 1.451 115.823 114.554 -0.303 0.000 3.044 390 T HA 0.205 4.543 4.350 -0.021 0.000 0.250 390 T C 1.798 176.236 174.700 -0.436 0.000 1.081 390 T CA 0.537 62.478 62.100 -0.264 0.000 1.040 390 T CB 0.056 68.860 68.868 -0.108 0.000 0.962 390 T HN 0.499 nan 8.240 nan 0.000 0.506 391 A N 1.454 123.727 122.820 -0.911 0.000 2.172 391 A HA 0.178 4.486 4.320 -0.021 0.000 0.216 391 A C 2.345 179.699 177.584 -0.382 0.000 1.154 391 A CA 0.852 52.502 52.037 -0.644 0.000 0.701 391 A CB -0.968 17.630 19.000 -0.669 0.000 0.789 391 A HN 0.408 nan 8.150 nan 0.000 0.465 392 V N 0.433 120.111 119.914 -0.394 0.000 2.282 392 V HA -0.238 3.870 4.120 -0.021 0.000 0.249 392 V C 1.262 177.410 176.094 0.090 0.000 1.057 392 V CA 1.793 64.080 62.300 -0.022 0.000 1.032 392 V CB -0.691 31.215 31.823 0.137 0.000 0.645 392 V HN 0.505 nan 8.190 nan 0.000 0.447 393 K N 1.127 121.541 120.400 0.022 0.000 2.034 393 K HA 0.027 4.335 4.320 -0.021 0.000 0.225 393 K C 1.355 177.949 176.600 -0.010 0.000 1.190 393 K CA 0.217 56.520 56.287 0.028 0.000 1.152 393 K CB -0.271 32.218 32.500 -0.018 0.000 1.300 393 K HN 0.812 nan 8.250 nan 0.000 0.268 394 H N -0.360 118.697 119.070 -0.021 0.000 2.352 394 H HA -0.157 4.386 4.556 -0.022 0.000 0.299 394 H C 1.432 176.756 175.328 -0.007 0.000 1.097 394 H CA 0.908 56.945 56.048 -0.019 0.000 1.311 394 H CB 0.185 29.953 29.762 0.010 0.000 1.377 394 H HN 0.326 nan 8.280 nan 0.000 0.504 395 Q N 0.754 120.205 119.800 -0.582 0.000 2.046 395 Q HA -0.108 4.220 4.340 -0.021 0.000 0.200 395 Q C 2.476 178.397 176.000 -0.132 0.000 0.975 395 Q CA 1.253 56.848 55.803 -0.346 0.000 0.836 395 Q CB -0.372 28.141 28.738 -0.374 0.000 0.896 395 Q HN 0.576 nan 8.270 nan 0.000 0.428 396 R N 0.787 121.217 120.500 -0.116 0.000 2.120 396 R HA -0.169 4.158 4.340 -0.021 0.000 0.234 396 R C 1.886 178.156 176.300 -0.051 0.000 1.123 396 R CA 1.354 57.420 56.100 -0.056 0.000 0.975 396 R CB 0.124 30.394 30.300 -0.050 0.000 0.866 396 R HN 0.128 nan 8.270 nan 0.000 0.446 397 E N 0.009 120.171 120.200 -0.063 0.000 2.072 397 E HA -0.129 4.209 4.350 -0.021 0.000 0.191 397 E C 1.760 178.330 176.600 -0.050 0.000 0.985 397 E CA 1.529 57.888 56.400 -0.067 0.000 0.801 397 E CB 0.113 29.773 29.700 -0.068 0.000 0.750 397 E HN 0.298 nan 8.360 nan 0.000 0.452 398 V N -3.360 116.546 119.914 -0.013 0.000 3.306 398 V HA 0.351 4.459 4.120 -0.021 0.000 0.264 398 V C 1.364 177.499 176.094 0.069 0.000 1.149 398 V CA 0.808 63.120 62.300 0.020 0.000 1.143 398 V CB -0.178 31.669 31.823 0.040 0.000 0.767 398 V HN 0.328 nan 8.190 nan 0.000 0.476 399 G N -0.306 108.534 108.800 0.066 0.000 2.141 399 G HA2 -0.231 3.717 3.960 -0.021 0.000 0.164 399 G HA3 -0.231 3.717 3.960 -0.021 0.000 0.164 399 G C 0.425 175.483 174.900 0.263 0.000 1.009 399 G CA 0.391 45.574 45.100 0.138 0.000 0.677 399 G HN 0.449 nan 8.290 nan 0.000 0.508 400 T N 0.355 115.006 114.554 0.161 0.000 2.684 400 T HA -0.046 4.292 4.350 -0.021 0.000 0.267 400 T C 2.610 177.391 174.700 0.134 0.000 1.036 400 T CA 2.347 64.534 62.100 0.145 0.000 1.148 400 T CB -0.497 68.392 68.868 0.035 0.000 0.863 400 T HN 1.033 nan 8.240 nan 0.000 0.436 401 G N -0.007 108.844 108.800 0.084 0.000 2.440 401 G HA2 -0.259 3.689 3.960 -0.021 0.000 0.218 401 G HA3 -0.259 3.689 3.960 -0.021 0.000 0.218 401 G C 1.395 176.338 174.900 0.072 0.000 1.154 401 G CA 0.862 45.998 45.100 0.060 0.000 0.767 401 G HN 0.562 nan 8.290 nan 0.000 0.552 402 Y N 0.570 120.840 120.300 -0.050 0.000 2.200 402 Y HA 0.020 4.556 4.550 -0.023 0.000 0.290 402 Y C 2.309 178.100 175.900 -0.182 0.000 1.137 402 Y CA 1.336 59.345 58.100 -0.152 0.000 1.163 402 Y CB -0.314 37.978 38.460 -0.279 0.000 0.988 402 Y HN 0.182 nan 8.280 nan 0.000 0.518 403 F N 0.387 120.301 119.950 -0.061 0.000 2.259 403 F HA -0.131 4.396 4.527 0.001 0.000 0.298 403 F C 2.039 177.762 175.800 -0.129 0.000 1.088 403 F CA 1.184 59.099 58.000 -0.142 0.000 1.358 403 F CB -0.289 38.707 39.000 -0.006 0.000 1.040 403 F HN 0.041 nan 8.300 nan 0.000 0.505 404 D N 0.563 121.012 120.400 0.081 0.000 2.106 404 D HA -0.226 4.402 4.640 -0.021 0.000 0.191 404 D C 2.366 178.644 176.300 -0.037 0.000 0.997 404 D CA 1.559 55.573 54.000 0.023 0.000 0.834 404 D CB -0.803 40.008 40.800 0.019 0.000 0.956 404 D HN 0.208 nan 8.370 nan 0.000 0.448 405 A N 0.558 123.324 122.820 -0.091 0.000 1.903 405 A HA -0.222 4.085 4.320 -0.021 0.000 0.219 405 A C 2.536 180.024 177.584 -0.159 0.000 1.191 405 A CA 1.983 53.943 52.037 -0.128 0.000 0.638 405 A CB -0.929 17.972 19.000 -0.165 0.000 0.823 405 A HN 0.177 nan 8.150 nan 0.000 0.451 406 V N -0.684 119.082 119.914 -0.247 0.000 2.295 406 V HA -0.227 3.881 4.120 -0.021 0.000 0.246 406 V C 2.702 178.760 176.094 -0.059 0.000 1.049 406 V CA 2.478 64.666 62.300 -0.187 0.000 1.024 406 V CB -1.404 30.293 31.823 -0.209 0.000 0.648 406 V HN 0.600 nan 8.190 nan 0.000 0.447 407 T N -0.653 113.890 114.554 -0.018 0.000 2.788 407 T HA -0.235 4.102 4.350 -0.021 0.000 0.268 407 T C 1.955 176.649 174.700 -0.011 0.000 1.044 407 T CA 1.544 63.644 62.100 0.001 0.000 1.139 407 T CB -0.237 68.640 68.868 0.015 0.000 0.867 407 T HN 0.531 nan 8.240 nan 0.000 0.454 408 Q N 0.172 119.959 119.800 -0.022 0.000 2.167 408 Q HA -0.066 4.262 4.340 -0.021 0.000 0.202 408 Q C 2.543 178.531 176.000 -0.020 0.000 0.970 408 Q CA 1.302 57.093 55.803 -0.019 0.000 0.855 408 Q CB -0.223 28.502 28.738 -0.022 0.000 0.911 408 Q HN 0.456 nan 8.270 nan 0.000 0.438 409 T N 0.272 114.808 114.554 -0.030 0.000 2.788 409 T HA -0.093 4.245 4.350 -0.021 0.000 0.268 409 T C 1.957 176.649 174.700 -0.013 0.000 1.044 409 T CA 1.171 63.257 62.100 -0.023 0.000 1.139 409 T CB -0.047 68.801 68.868 -0.034 0.000 0.867 409 T HN 0.053 nan 8.240 nan 0.000 0.454 410 V N 1.056 120.963 119.914 -0.011 0.000 2.446 410 V HA 0.023 4.131 4.120 -0.021 0.000 0.244 410 V C 1.207 177.300 176.094 -0.002 0.000 1.039 410 V CA 0.959 63.257 62.300 -0.003 0.000 1.045 410 V CB -0.236 31.588 31.823 0.001 0.000 0.681 410 V HN 0.438 nan 8.190 nan 0.000 0.459 411 E N 1.931 122.129 120.200 -0.003 0.000 2.028 411 E HA 0.544 4.881 4.350 -0.021 0.000 0.275 411 E C 0.252 176.850 176.600 -0.004 0.000 1.171 411 E CA 0.105 56.504 56.400 -0.003 0.000 1.186 411 E CB 0.119 29.818 29.700 -0.002 0.000 1.256 411 E HN 0.570 nan 8.360 nan 0.000 0.474 412 R N 0.000 120.498 120.500 -0.003 0.000 2.786 412 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 412 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 412 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 412 R HN 0.000 nan 8.270 nan 0.000 0.535