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 3or1_1_A DATA FIRST_RESID 3 DATA SEQUENCE KHPTPMLDEL EKGPWPSFVS DIKQECDNRA KNPKGLDYQI PAECPDDLLG DATA SEQUENCE ILELSFHEGE THWKHGGIVG VFGYGGGVIG RYCDQPEMFP GVAHFHTVRL DATA SEQUENCE AQPAAKYYTA EYLEAICDVW DLRGSGLTNM HGSTGDIVLL GTQTPQLEEI DATA SEQUENCE FFEMTHNLNT DLGGSGSNLR TPESCLGISR CEFACYDTQL MCYQLTQDYQ DATA SEQUENCE DELHRPAFPY KFKFKFDGCP NGCVASMARS DFAVIGTWKD DIKIDQEAVK DATA SEQUENCE AYVGGEFKPN AGAHAGRDWG KFDIEAEVVG LCPTGCMTYE SGTLSIDNKN DATA SEQUENCE CTRCMHCINT MPRALKIGDE RGASILVGAK APVLDGAQMG SLLIPFIAAE DATA SEQUENCE EPFDEVKEVI ENIWEWWMEE GKNRERLGET MKRVGFQKLL EVTGTKAVPQ DATA SEQUENCE HVSEPRHNPY IFFKEEEVPG GWSRDISDYR KRHMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.537 176.600 -0.104 0.000 0.988 3 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 4 H N 2.087 121.163 119.070 0.010 0.000 2.495 4 H HA 0.409 4.964 4.556 -0.003 0.000 0.350 4 H C -2.176 173.161 175.328 0.015 0.000 1.202 4 H CA -1.651 54.412 56.048 0.025 0.000 1.322 4 H CB 1.415 31.215 29.762 0.062 0.000 1.544 4 H HN 0.520 nan 8.280 nan 0.000 0.565 5 P HA 0.058 nan 4.420 nan 0.000 0.281 5 P C -0.254 177.103 177.300 0.095 0.000 1.252 5 P CA -0.381 62.778 63.100 0.098 0.000 0.778 5 P CB 0.611 32.363 31.700 0.086 0.000 0.895 6 T N -0.292 114.295 114.554 0.054 0.000 3.401 6 T HA 0.358 4.707 4.350 -0.003 0.000 0.341 6 T C -2.289 172.428 174.700 0.029 0.000 1.674 6 T CA -2.044 60.068 62.100 0.019 0.000 1.600 6 T CB 0.681 69.522 68.868 -0.045 0.000 0.974 6 T HN 0.014 nan 8.240 nan 0.000 0.672 7 P HA -0.096 nan 4.420 nan 0.000 0.214 7 P C 1.814 179.162 177.300 0.081 0.000 1.163 7 P CA 1.375 64.521 63.100 0.076 0.000 0.883 7 P CB 0.045 31.800 31.700 0.093 0.000 0.788 8 M N -1.618 118.062 119.600 0.134 0.000 2.099 8 M HA -0.105 4.374 4.480 -0.003 0.000 0.262 8 M C 2.219 178.564 176.300 0.075 0.000 1.067 8 M CA 1.726 57.118 55.300 0.154 0.000 1.124 8 M CB -1.112 31.662 32.600 0.289 0.000 1.353 8 M HN -0.087 nan 8.290 nan 0.000 0.410 9 L N 0.142 121.329 121.223 -0.061 0.000 2.131 9 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 9 L C 1.857 178.665 176.870 -0.103 0.000 1.092 9 L CA 0.910 55.657 54.840 -0.155 0.000 0.759 9 L CB -0.831 41.068 42.059 -0.266 0.000 0.903 9 L HN 0.279 nan 8.230 nan 0.000 0.435 10 D N -0.084 120.283 120.400 -0.055 0.000 2.149 10 D HA -0.231 4.407 4.640 -0.003 0.000 0.198 10 D C 2.003 178.294 176.300 -0.015 0.000 0.990 10 D CA 1.083 55.059 54.000 -0.040 0.000 0.839 10 D CB -0.036 40.756 40.800 -0.014 0.000 0.948 10 D HN 0.285 nan 8.370 nan 0.000 0.460 11 E N 0.424 120.635 120.200 0.018 0.000 2.209 11 E HA -0.111 4.237 4.350 -0.003 0.000 0.196 11 E C 1.389 178.017 176.600 0.047 0.000 0.993 11 E CA 0.680 57.106 56.400 0.043 0.000 0.819 11 E CB -0.248 29.494 29.700 0.072 0.000 0.745 11 E HN 0.285 nan 8.360 nan 0.000 0.477 12 L N 0.605 121.846 121.223 0.029 0.000 2.645 12 L HA 0.155 4.493 4.340 -0.003 0.000 0.234 12 L C 1.240 178.097 176.870 -0.022 0.000 1.165 12 L CA 0.241 55.103 54.840 0.037 0.000 0.944 12 L CB -0.094 42.001 42.059 0.060 0.000 1.149 12 L HN 0.139 nan 8.230 nan 0.000 0.446 13 E N -0.151 120.031 120.200 -0.029 0.000 2.460 13 E HA 0.082 4.430 4.350 -0.003 0.000 0.200 13 E C 0.234 176.838 176.600 0.006 0.000 1.011 13 E CA -0.029 56.349 56.400 -0.037 0.000 0.912 13 E CB 0.675 30.343 29.700 -0.054 0.000 0.953 13 E HN 0.398 nan 8.360 nan 0.000 0.494 14 K N 0.850 121.266 120.400 0.027 0.000 2.154 14 K HA 0.429 4.747 4.320 -0.003 0.000 0.264 14 K C 0.264 176.906 176.600 0.070 0.000 1.008 14 K CA 0.193 56.506 56.287 0.042 0.000 0.937 14 K CB 1.265 33.790 32.500 0.041 0.000 1.002 14 K HN 0.117 nan 8.250 nan 0.000 0.469 15 G N 1.716 110.558 108.800 0.070 0.000 2.619 15 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.686 15 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.686 15 G C -1.723 173.242 174.900 0.109 0.000 1.256 15 G CA -0.745 44.414 45.100 0.097 0.000 0.826 15 G HN 0.509 nan 8.290 nan 0.000 0.619 16 P HA 0.038 nan 4.420 nan 0.000 0.219 16 P C 0.952 178.357 177.300 0.173 0.000 1.154 16 P CA 0.722 63.900 63.100 0.131 0.000 0.826 16 P CB 0.128 31.907 31.700 0.131 0.000 0.795 17 W N 4.474 125.799 121.300 0.041 0.000 2.223 17 W HA 0.096 4.754 4.660 -0.003 0.000 0.334 17 W C -1.993 174.560 176.519 0.057 0.000 1.334 17 W CA -1.313 56.062 57.345 0.050 0.000 1.246 17 W CB 0.129 29.626 29.460 0.060 0.000 1.184 17 W HN -0.009 nan 8.180 nan 0.000 0.563 18 P HA -0.117 nan 4.420 nan 0.000 0.256 18 P C -0.371 176.876 177.300 -0.088 0.000 1.173 18 P CA 0.530 63.424 63.100 -0.343 0.000 0.768 18 P CB 0.638 32.034 31.700 -0.505 0.000 0.758 19 S N 3.178 118.886 115.700 0.013 0.000 2.474 19 S HA 0.211 4.680 4.470 -0.003 0.000 0.276 19 S C 1.179 175.808 174.600 0.049 0.000 1.227 19 S CA -0.855 57.389 58.200 0.072 0.000 1.050 19 S CB -0.337 62.851 63.200 -0.021 0.000 0.939 19 S HN 0.344 nan 8.310 nan 0.000 0.490 20 F N 4.716 124.701 119.950 0.058 0.000 2.365 20 F HA 0.078 4.603 4.527 -0.003 0.000 0.300 20 F C 1.460 177.275 175.800 0.026 0.000 1.090 20 F CA 0.626 58.652 58.000 0.044 0.000 1.408 20 F CB -0.997 38.045 39.000 0.070 0.000 1.060 20 F HN 0.401 nan 8.300 nan 0.000 0.534 21 V N 0.233 119.622 119.914 -0.876 0.000 2.323 21 V HA -0.221 3.897 4.120 -0.003 0.000 0.244 21 V C 2.553 178.488 176.094 -0.265 0.000 1.041 21 V CA 2.065 63.976 62.300 -0.648 0.000 1.025 21 V CB -1.012 30.412 31.823 -0.665 0.000 0.656 21 V HN 0.450 nan 8.190 nan 0.000 0.451 22 S N -0.139 115.447 115.700 -0.191 0.000 2.382 22 S HA -0.234 4.234 4.470 -0.003 0.000 0.228 22 S C 1.814 176.377 174.600 -0.062 0.000 1.027 22 S CA 1.718 59.858 58.200 -0.100 0.000 0.991 22 S CB -0.377 62.780 63.200 -0.071 0.000 0.823 22 S HN 0.715 nan 8.310 nan 0.000 0.469 23 D N 1.437 121.810 120.400 -0.045 0.000 2.103 23 D HA 0.004 4.642 4.640 -0.003 0.000 0.199 23 D C 1.767 178.070 176.300 0.005 0.000 0.978 23 D CA 0.879 54.876 54.000 -0.006 0.000 0.829 23 D CB -0.277 40.539 40.800 0.027 0.000 0.981 23 D HN 0.337 nan 8.370 nan 0.000 0.464 24 I N 0.203 120.777 120.570 0.007 0.000 2.226 24 I HA -0.234 3.935 4.170 -0.003 0.000 0.245 24 I C 2.393 178.506 176.117 -0.008 0.000 1.100 24 I CA 0.972 62.285 61.300 0.022 0.000 1.374 24 I CB -0.169 37.852 38.000 0.035 0.000 1.057 24 I HN 0.010 nan 8.210 nan 0.000 0.413 25 K N 0.291 120.669 120.400 -0.037 0.000 2.097 25 K HA -0.256 4.062 4.320 -0.003 0.000 0.206 25 K C 2.154 178.741 176.600 -0.021 0.000 1.049 25 K CA 1.341 57.607 56.287 -0.034 0.000 0.933 25 K CB -0.195 32.275 32.500 -0.050 0.000 0.717 25 K HN 0.363 nan 8.250 nan 0.000 0.442 26 Q N 0.850 120.639 119.800 -0.018 0.000 2.124 26 Q HA -0.222 4.117 4.340 -0.003 0.000 0.202 26 Q C 1.799 177.798 176.000 -0.002 0.000 0.977 26 Q CA 1.512 57.309 55.803 -0.010 0.000 0.850 26 Q CB 0.136 28.869 28.738 -0.008 0.000 0.901 26 Q HN 0.124 nan 8.270 nan 0.000 0.429 27 E N -0.377 119.824 120.200 0.002 0.000 2.152 27 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 27 E C 1.787 178.378 176.600 -0.015 0.000 0.983 27 E CA 1.035 57.438 56.400 0.004 0.000 0.818 27 E CB -0.334 29.378 29.700 0.019 0.000 0.758 27 E HN 0.425 nan 8.360 nan 0.000 0.467 28 C N 0.933 120.224 119.300 -0.016 0.000 2.432 28 C HA -0.099 4.359 4.460 -0.003 0.000 0.277 28 C C 2.072 177.049 174.990 -0.022 0.000 1.249 28 C CA 0.887 59.889 59.018 -0.026 0.000 1.725 28 C CB -0.851 26.879 27.740 -0.016 0.000 2.028 28 C HN 0.477 nan 8.230 nan 0.000 0.477 29 D N 0.765 121.158 120.400 -0.011 0.000 2.104 29 D HA -0.126 4.512 4.640 -0.003 0.000 0.194 29 D C 1.860 178.164 176.300 0.006 0.000 0.994 29 D CA 1.409 55.406 54.000 -0.004 0.000 0.830 29 D CB -0.765 40.032 40.800 -0.004 0.000 0.959 29 D HN 0.489 nan 8.370 nan 0.000 0.452 30 N N 0.816 119.521 118.700 0.009 0.000 2.069 30 N HA -0.143 4.596 4.740 -0.003 0.000 0.191 30 N C 1.631 177.173 175.510 0.054 0.000 1.031 30 N CA 1.171 54.238 53.050 0.028 0.000 0.852 30 N CB 0.043 38.548 38.487 0.030 0.000 1.018 30 N HN 0.041 nan 8.380 nan 0.000 0.423 31 R N -0.375 120.138 120.500 0.020 0.000 2.148 31 R HA 0.071 4.409 4.340 -0.003 0.000 0.227 31 R C 2.129 178.467 176.300 0.063 0.000 1.103 31 R CA 1.003 57.113 56.100 0.015 0.000 0.983 31 R CB -0.248 29.889 30.300 -0.271 0.000 0.874 31 R HN 0.277 nan 8.270 nan 0.000 0.451 32 A N 1.410 124.243 122.820 0.021 0.000 1.898 32 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 32 A C 1.849 179.459 177.584 0.044 0.000 1.181 32 A CA 1.177 53.229 52.037 0.025 0.000 0.620 32 A CB -0.115 18.887 19.000 0.003 0.000 0.819 32 A HN 0.142 nan 8.150 nan 0.000 0.442 33 K N -1.161 119.264 120.400 0.042 0.000 2.167 33 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 33 K C 0.164 176.792 176.600 0.048 0.000 1.052 33 K CA 0.528 56.836 56.287 0.035 0.000 0.956 33 K CB -0.139 32.375 32.500 0.024 0.000 0.735 33 K HN 0.640 nan 8.250 nan 0.000 0.451 34 N N 0.838 119.590 118.700 0.086 0.000 2.667 34 N HA -0.117 4.621 4.740 -0.003 0.000 0.263 34 N C -2.198 173.326 175.510 0.022 0.000 1.038 34 N CA -0.496 52.607 53.050 0.089 0.000 0.749 34 N CB 0.133 38.677 38.487 0.095 0.000 0.892 34 N HN 0.022 nan 8.380 nan 0.000 0.546 35 P HA -0.151 nan 4.420 nan 0.000 0.216 35 P C 0.884 178.178 177.300 -0.010 0.000 1.150 35 P CA 1.363 64.467 63.100 0.007 0.000 0.837 35 P CB 0.183 31.891 31.700 0.013 0.000 0.786 36 K N -1.558 118.830 120.400 -0.021 0.000 2.426 36 K HA 0.268 4.586 4.320 -0.003 0.000 0.193 36 K C 1.115 177.671 176.600 -0.073 0.000 1.028 36 K CA 0.665 56.927 56.287 -0.041 0.000 1.047 36 K CB -0.728 31.747 32.500 -0.043 0.000 0.821 36 K HN 0.140 nan 8.250 nan 0.000 0.513 37 G N 1.447 110.194 108.800 -0.088 0.000 2.273 37 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.280 37 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.280 37 G C -0.205 174.589 174.900 -0.178 0.000 1.047 37 G CA 0.088 45.122 45.100 -0.110 0.000 0.869 37 G HN 0.179 nan 8.290 nan 0.000 0.502 38 L N -0.382 120.655 121.223 -0.310 0.000 2.452 38 L HA 0.357 4.696 4.340 -0.003 0.000 0.267 38 L C 0.666 177.278 176.870 -0.430 0.000 1.188 38 L CA -0.498 54.100 54.840 -0.403 0.000 0.821 38 L CB 0.535 42.232 42.059 -0.602 0.000 1.102 38 L HN 0.134 nan 8.230 nan 0.000 0.470 39 D N 1.172 121.406 120.400 -0.277 0.000 2.479 39 D HA 0.139 4.777 4.640 -0.003 0.000 0.218 39 D C -0.714 175.511 176.300 -0.124 0.000 1.131 39 D CA -0.440 53.455 54.000 -0.174 0.000 0.916 39 D CB 0.029 40.779 40.800 -0.083 0.000 1.022 39 D HN 0.106 nan 8.370 nan 0.000 0.515 40 Y N 1.996 122.270 120.300 -0.044 0.000 2.721 40 Y HA -0.017 4.532 4.550 -0.003 0.000 0.329 40 Y C 1.880 177.744 175.900 -0.060 0.000 1.211 40 Y CA 0.126 58.189 58.100 -0.062 0.000 1.512 40 Y CB 0.677 39.097 38.460 -0.067 0.000 1.249 40 Y HN 0.303 nan 8.280 nan 0.000 0.549 41 Q N 3.240 123.089 119.800 0.082 0.000 2.451 41 Q HA 0.124 4.463 4.340 -0.003 0.000 0.206 41 Q C 0.240 176.242 176.000 0.002 0.000 0.947 41 Q CA 0.490 56.307 55.803 0.023 0.000 0.937 41 Q CB 0.045 28.786 28.738 0.004 0.000 1.025 41 Q HN 0.788 nan 8.270 nan 0.000 0.511 42 I N -4.007 116.560 120.570 -0.006 0.000 3.042 42 I HA 0.554 4.722 4.170 -0.003 0.000 0.310 42 I C -2.708 173.389 176.117 -0.035 0.000 1.117 42 I CA -3.060 58.218 61.300 -0.037 0.000 1.003 42 I CB 2.082 40.034 38.000 -0.080 0.000 1.228 42 I HN -0.338 nan 8.210 nan 0.000 0.443 43 P HA -0.024 nan 4.420 nan 0.000 0.259 43 P C 0.468 177.698 177.300 -0.116 0.000 1.163 43 P CA 0.425 63.501 63.100 -0.040 0.000 0.760 43 P CB 0.832 32.521 31.700 -0.019 0.000 0.762 44 A N 4.757 127.502 122.820 -0.126 0.000 1.978 44 A HA -0.190 4.129 4.320 -0.003 0.000 0.220 44 A C 1.464 178.917 177.584 -0.218 0.000 1.170 44 A CA 1.435 53.289 52.037 -0.306 0.000 0.636 44 A CB -0.591 18.344 19.000 -0.109 0.000 0.810 44 A HN 0.502 nan 8.150 nan 0.000 0.448 45 E N -0.516 119.623 120.200 -0.101 0.000 2.403 45 E HA 0.004 4.352 4.350 -0.003 0.000 0.187 45 E C 1.416 178.003 176.600 -0.021 0.000 1.073 45 E CA 0.265 56.634 56.400 -0.052 0.000 0.888 45 E CB -0.943 28.745 29.700 -0.020 0.000 1.035 45 E HN 0.651 nan 8.360 nan 0.000 0.471 46 C N 1.616 120.888 119.300 -0.046 0.000 2.413 46 C HA -0.108 4.350 4.460 -0.003 0.000 0.277 46 C C -0.558 174.446 174.990 0.024 0.000 1.228 46 C CA 1.014 60.037 59.018 0.008 0.000 1.731 46 C CB -0.985 26.762 27.740 0.011 0.000 2.042 46 C HN 0.242 nan 8.230 nan 0.000 0.468 47 P HA -0.070 nan 4.420 nan 0.000 0.218 47 P C 1.109 178.417 177.300 0.013 0.000 1.149 47 P CA 1.665 64.783 63.100 0.029 0.000 0.817 47 P CB -0.276 31.432 31.700 0.013 0.000 0.785 48 D N -0.457 119.956 120.400 0.022 0.000 2.117 48 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 48 D C 1.247 177.625 176.300 0.130 0.000 0.987 48 D CA 1.148 55.189 54.000 0.068 0.000 0.829 48 D CB -0.424 40.414 40.800 0.063 0.000 0.961 48 D HN 0.195 nan 8.370 nan 0.000 0.460 49 D N 0.872 121.340 120.400 0.114 0.000 2.178 49 D HA -0.090 4.548 4.640 -0.003 0.000 0.202 49 D C 2.137 178.318 176.300 -0.199 0.000 0.974 49 D CA 0.013 54.066 54.000 0.089 0.000 0.841 49 D CB -0.196 40.719 40.800 0.192 0.000 0.953 49 D HN 0.153 nan 8.370 nan 0.000 0.478 50 L N 0.710 121.821 121.223 -0.187 0.000 2.046 50 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 50 L C 2.045 178.774 176.870 -0.234 0.000 1.077 50 L CA 1.261 55.948 54.840 -0.256 0.000 0.747 50 L CB -0.641 41.311 42.059 -0.177 0.000 0.896 50 L HN 0.054 nan 8.230 nan 0.000 0.432 51 L N -0.290 120.837 121.223 -0.159 0.000 2.093 51 L HA -0.086 4.253 4.340 -0.003 0.000 0.208 51 L C 2.726 179.417 176.870 -0.298 0.000 1.085 51 L CA 1.073 55.809 54.840 -0.173 0.000 0.755 51 L CB -1.226 40.772 42.059 -0.103 0.000 0.904 51 L HN 0.338 nan 8.230 nan 0.000 0.435 52 G N 0.308 108.883 108.800 -0.374 0.000 2.446 52 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.217 52 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.217 52 G C 1.632 175.987 174.900 -0.909 0.000 1.168 52 G CA 0.850 45.535 45.100 -0.691 0.000 0.771 52 G HN 0.344 nan 8.290 nan 0.000 0.551 53 I N -0.022 119.783 120.570 -1.275 0.000 2.546 53 I HA 0.085 4.253 4.170 -0.003 0.000 0.255 53 I C 2.436 178.148 176.117 -0.675 0.000 1.163 53 I CA 0.339 60.794 61.300 -1.409 0.000 1.457 53 I CB 0.059 37.190 38.000 -1.449 0.000 1.092 53 I HN 0.145 nan 8.210 nan 0.000 0.434 54 L N 0.497 121.449 121.223 -0.452 0.000 2.093 54 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 54 L C 2.368 179.046 176.870 -0.321 0.000 1.085 54 L CA 1.640 56.332 54.840 -0.247 0.000 0.755 54 L CB -0.291 41.668 42.059 -0.168 0.000 0.904 54 L HN 0.272 nan 8.230 nan 0.000 0.435 55 E N 0.297 120.246 120.200 -0.418 0.000 2.077 55 E HA -0.276 4.073 4.350 -0.003 0.000 0.193 55 E C 1.992 178.239 176.600 -0.588 0.000 0.989 55 E CA 1.325 57.444 56.400 -0.468 0.000 0.800 55 E CB -0.340 29.141 29.700 -0.365 0.000 0.746 55 E HN 0.347 nan 8.360 nan 0.000 0.452 56 L N 0.082 121.024 121.223 -0.467 0.000 2.083 56 L HA -0.085 4.253 4.340 -0.003 0.000 0.209 56 L C 2.148 178.954 176.870 -0.107 0.000 1.083 56 L CA 1.896 56.540 54.840 -0.326 0.000 0.752 56 L CB -0.658 41.220 42.059 -0.302 0.000 0.899 56 L HN 0.049 nan 8.230 nan 0.000 0.433 57 S N -0.911 114.764 115.700 -0.042 0.000 2.402 57 S HA -0.093 4.375 4.470 -0.003 0.000 0.229 57 S C 1.726 176.458 174.600 0.219 0.000 1.021 57 S CA 1.002 59.299 58.200 0.161 0.000 0.974 57 S CB -0.445 62.853 63.200 0.164 0.000 0.800 57 S HN 0.390 nan 8.310 nan 0.000 0.484 58 F N 1.676 121.588 119.950 -0.063 0.000 2.186 58 F HA -0.035 4.490 4.527 -0.003 0.000 0.299 58 F C 2.210 178.083 175.800 0.122 0.000 1.090 58 F CA 0.748 58.757 58.000 0.015 0.000 1.307 58 F CB -1.020 37.984 39.000 0.007 0.000 1.019 58 F HN 0.403 nan 8.300 nan 0.000 0.489 59 H N -0.926 118.258 119.070 0.191 0.000 2.326 59 H HA -0.084 4.470 4.556 -0.003 0.000 0.301 59 H C 1.731 177.112 175.328 0.089 0.000 1.081 59 H CA 1.319 57.436 56.048 0.115 0.000 1.334 59 H CB -0.035 29.782 29.762 0.091 0.000 1.385 59 H HN 0.303 nan 8.280 nan 0.000 0.504 60 E N -0.164 120.181 120.200 0.240 0.000 2.385 60 E HA 0.063 4.412 4.350 -0.003 0.000 0.194 60 E C 1.233 177.889 176.600 0.093 0.000 1.013 60 E CA 0.303 56.798 56.400 0.159 0.000 0.866 60 E CB 0.680 30.491 29.700 0.184 0.000 0.832 60 E HN 0.582 nan 8.360 nan 0.000 0.500 61 G N 1.926 110.774 108.800 0.081 0.000 2.179 61 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.257 61 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.257 61 G C -0.265 174.640 174.900 0.009 0.000 1.010 61 G CA 0.622 45.738 45.100 0.027 0.000 0.736 61 G HN 0.323 nan 8.290 nan 0.000 0.513 62 E N -0.755 119.449 120.200 0.007 0.000 2.343 62 E HA 0.484 4.832 4.350 -0.003 0.000 0.278 62 E C -0.196 176.348 176.600 -0.094 0.000 0.910 62 E CA -0.583 55.786 56.400 -0.052 0.000 0.757 62 E CB 1.614 31.252 29.700 -0.104 0.000 1.218 62 E HN 0.119 nan 8.360 nan 0.000 0.435 63 T N 0.095 114.603 114.554 -0.076 0.000 2.900 63 T HA 0.073 4.421 4.350 -0.003 0.000 0.307 63 T C -0.060 174.486 174.700 -0.258 0.000 1.065 63 T CA 0.388 62.466 62.100 -0.037 0.000 1.105 63 T CB 0.214 69.142 68.868 0.099 0.000 0.979 63 T HN 0.530 nan 8.240 nan 0.000 0.544 64 H N 1.836 120.769 119.070 -0.228 0.000 2.512 64 H HA 0.307 4.861 4.556 -0.003 0.000 0.276 64 H C -0.960 174.047 175.328 -0.535 0.000 1.126 64 H CA -0.502 55.336 56.048 -0.350 0.000 1.060 64 H CB 0.276 29.790 29.762 -0.414 0.000 1.646 64 H HN 0.526 nan 8.280 nan 0.000 0.571 65 W N 2.011 123.369 121.300 0.096 0.000 2.390 65 W HA 0.358 5.017 4.660 -0.003 0.000 0.312 65 W C 0.049 176.636 176.519 0.113 0.000 1.123 65 W CA -1.015 56.394 57.345 0.106 0.000 1.202 65 W CB 0.838 30.349 29.460 0.085 0.000 1.251 65 W HN -0.090 nan 8.180 nan 0.000 0.511 66 K N 1.465 122.087 120.400 0.370 0.000 2.276 66 K HA 0.002 4.320 4.320 -0.003 0.000 0.259 66 K C -0.006 176.773 176.600 0.298 0.000 1.001 66 K CA -0.573 55.890 56.287 0.294 0.000 0.927 66 K CB 0.325 32.997 32.500 0.286 0.000 0.969 66 K HN 0.543 nan 8.250 nan 0.000 0.490 67 H N 0.051 119.216 119.070 0.159 0.000 2.964 67 H HA 0.085 4.639 4.556 -0.003 0.000 0.328 67 H C 0.936 176.349 175.328 0.142 0.000 1.030 67 H CA 1.474 57.599 56.048 0.129 0.000 1.445 67 H CB 0.148 29.962 29.762 0.086 0.000 1.449 67 H HN 0.744 nan 8.280 nan 0.000 0.581 68 G N 2.572 111.319 108.800 -0.089 0.000 2.564 68 G HA2 0.147 4.105 3.960 -0.003 0.000 0.273 68 G HA3 0.147 4.105 3.960 -0.003 0.000 0.273 68 G C 0.234 175.220 174.900 0.143 0.000 1.242 68 G CA -0.252 44.870 45.100 0.037 0.000 0.951 68 G HN 1.857 nan 8.290 nan 0.000 0.564 69 G N -2.617 106.278 108.800 0.159 0.000 2.397 69 G HA2 0.501 4.459 3.960 -0.003 0.000 0.453 69 G HA3 0.501 4.459 3.960 -0.003 0.000 0.453 69 G C -1.207 173.720 174.900 0.045 0.000 1.579 69 G CA 0.030 45.231 45.100 0.168 0.000 0.906 69 G HN 1.507 nan 8.290 nan 0.000 0.675 70 I N 2.586 123.183 120.570 0.044 0.000 2.521 70 I HA 0.543 4.711 4.170 -0.003 0.000 0.277 70 I C 0.563 176.644 176.117 -0.059 0.000 1.054 70 I CA -1.256 60.037 61.300 -0.011 0.000 1.117 70 I CB 0.480 38.490 38.000 0.017 0.000 1.217 70 I HN 0.977 nan 8.210 nan 0.000 0.469 71 V N 2.491 122.319 119.914 -0.143 0.000 3.158 71 V HA 1.162 5.280 4.120 -0.003 0.000 0.311 71 V C -0.094 175.900 176.094 -0.165 0.000 1.181 71 V CA -0.482 61.705 62.300 -0.189 0.000 1.054 71 V CB 2.046 33.653 31.823 -0.360 0.000 1.085 71 V HN 0.848 nan 8.190 nan 0.000 0.446 72 G N -0.395 108.303 108.800 -0.169 0.000 2.317 72 G HA2 0.619 4.577 3.960 -0.003 0.000 0.293 72 G HA3 0.619 4.577 3.960 -0.003 0.000 0.293 72 G C -1.154 173.604 174.900 -0.236 0.000 1.287 72 G CA 0.122 45.127 45.100 -0.159 0.000 0.850 72 G HN 2.098 nan 8.290 nan 0.000 0.515 73 V N -1.918 117.839 119.914 -0.261 0.000 2.769 73 V HA 0.856 4.974 4.120 -0.003 0.000 0.312 73 V C 0.079 175.970 176.094 -0.337 0.000 1.058 73 V CA -1.291 60.777 62.300 -0.387 0.000 0.952 73 V CB 1.339 32.830 31.823 -0.553 0.000 1.019 73 V HN 0.702 nan 8.190 nan 0.000 0.445 74 F N 2.397 122.225 119.950 -0.203 0.000 2.506 74 F HA 0.536 5.061 4.527 -0.003 0.000 0.351 74 F C 1.773 177.410 175.800 -0.271 0.000 1.136 74 F CA 1.561 59.468 58.000 -0.156 0.000 1.298 74 F CB 1.011 39.961 39.000 -0.084 0.000 1.145 74 F HN 1.100 nan 8.300 nan 0.000 0.593 75 G N 0.976 109.803 108.800 0.045 0.000 2.299 75 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.237 75 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.237 75 G C -0.476 174.468 174.900 0.073 0.000 1.027 75 G CA -0.304 44.763 45.100 -0.055 0.000 0.619 75 G HN 0.472 nan 8.290 nan 0.000 0.513 76 Y N -0.023 120.222 120.300 -0.091 0.000 2.509 76 Y HA 0.659 5.207 4.550 -0.003 0.000 0.341 76 Y C 1.249 177.107 175.900 -0.069 0.000 1.038 76 Y CA -1.136 56.905 58.100 -0.097 0.000 1.089 76 Y CB 1.754 40.102 38.460 -0.187 0.000 1.241 76 Y HN 0.183 nan 8.280 nan 0.000 0.468 77 G N -0.498 108.370 108.800 0.113 0.000 3.277 77 G HA2 0.474 4.433 3.960 -0.003 0.000 0.243 77 G HA3 0.474 4.433 3.960 -0.003 0.000 0.243 77 G C 0.267 175.167 174.900 0.001 0.000 1.107 77 G CA 0.406 45.525 45.100 0.031 0.000 0.771 77 G HN 0.970 nan 8.290 nan 0.000 0.544 78 G N -2.811 105.996 108.800 0.011 0.000 2.554 78 G HA2 0.553 4.511 3.960 -0.003 0.000 0.306 78 G HA3 0.553 4.511 3.960 -0.003 0.000 0.306 78 G C 0.418 175.315 174.900 -0.005 0.000 1.320 78 G CA 0.433 45.521 45.100 -0.019 0.000 0.800 78 G HN 1.247 nan 8.290 nan 0.000 0.481 79 G N -2.418 106.369 108.800 -0.022 0.000 2.218 79 G HA2 0.049 4.007 3.960 -0.003 0.000 0.216 79 G HA3 0.049 4.007 3.960 -0.003 0.000 0.216 79 G C -0.013 174.876 174.900 -0.019 0.000 0.994 79 G CA 0.619 45.716 45.100 -0.005 0.000 0.637 79 G HN 1.672 nan 8.290 nan 0.000 0.505 80 V N 2.732 122.620 119.914 -0.044 0.000 2.531 80 V HA 0.591 4.709 4.120 -0.003 0.000 0.301 80 V C -0.131 175.902 176.094 -0.101 0.000 1.034 80 V CA -1.010 61.248 62.300 -0.069 0.000 0.865 80 V CB 1.835 33.610 31.823 -0.080 0.000 0.995 80 V HN 0.225 nan 8.190 nan 0.000 0.424 81 I N 4.370 124.877 120.570 -0.106 0.000 2.307 81 I HA 0.347 4.515 4.170 -0.003 0.000 0.287 81 I C 1.139 177.163 176.117 -0.155 0.000 1.054 81 I CA 0.124 61.353 61.300 -0.119 0.000 1.218 81 I CB 0.853 38.787 38.000 -0.109 0.000 1.398 81 I HN 0.731 nan 8.210 nan 0.000 0.475 82 G N 6.066 114.733 108.800 -0.222 0.000 2.432 82 G HA2 0.334 4.292 3.960 -0.003 0.000 0.239 82 G HA3 0.334 4.292 3.960 -0.003 0.000 0.239 82 G C -0.066 174.724 174.900 -0.183 0.000 1.291 82 G CA -0.225 44.662 45.100 -0.354 0.000 0.863 82 G HN 0.644 nan 8.290 nan 0.000 0.560 83 R N 0.466 120.876 120.500 -0.150 0.000 2.579 83 R HA 0.398 4.737 4.340 -0.003 0.000 0.260 83 R C -1.926 174.274 176.300 -0.167 0.000 1.103 83 R CA -0.684 55.342 56.100 -0.123 0.000 0.942 83 R CB 1.291 31.496 30.300 -0.159 0.000 1.251 83 R HN 0.604 nan 8.270 nan 0.000 0.450 84 Y N 2.501 123.014 120.300 0.355 0.000 2.391 84 Y HA 0.352 4.900 4.550 -0.003 0.000 0.341 84 Y C 0.360 176.548 175.900 0.480 0.000 0.965 84 Y CA -0.825 57.493 58.100 0.363 0.000 1.067 84 Y CB 1.619 40.216 38.460 0.228 0.000 1.199 84 Y HN 0.715 nan 8.280 nan 0.000 0.450 85 C N 0.233 119.851 119.300 0.530 0.000 2.657 85 C HA 0.244 4.702 4.460 -0.003 0.000 0.404 85 C C 1.216 176.298 174.990 0.153 0.000 1.291 85 C CA -0.286 58.812 59.018 0.133 0.000 2.218 85 C CB 0.355 28.031 27.740 -0.106 0.000 2.687 85 C HN 0.998 nan 8.230 nan 0.000 0.634 86 D N 0.133 120.572 120.400 0.065 0.000 2.339 86 D HA 0.036 4.674 4.640 -0.003 0.000 0.217 86 D C 0.479 176.847 176.300 0.112 0.000 1.050 86 D CA 0.546 54.616 54.000 0.117 0.000 0.856 86 D CB -0.239 40.633 40.800 0.120 0.000 0.922 86 D HN 0.746 nan 8.370 nan 0.000 0.518 87 Q N 0.713 120.575 119.800 0.103 0.000 2.831 87 Q HA 0.181 4.519 4.340 -0.003 0.000 0.366 87 Q C -2.003 174.057 176.000 0.101 0.000 0.899 87 Q CA -1.408 54.454 55.803 0.099 0.000 0.987 87 Q CB 1.792 30.603 28.738 0.122 0.000 1.382 87 Q HN 0.222 nan 8.270 nan 0.000 0.403 88 P HA -0.144 nan 4.420 nan 0.000 0.222 88 P C 0.846 178.164 177.300 0.030 0.000 1.147 88 P CA 1.121 64.279 63.100 0.095 0.000 0.790 88 P CB 0.554 32.318 31.700 0.107 0.000 0.780 89 E N -0.552 119.637 120.200 -0.020 0.000 2.112 89 E HA 0.008 4.356 4.350 -0.003 0.000 0.190 89 E C 2.139 178.645 176.600 -0.156 0.000 0.979 89 E CA 0.919 57.281 56.400 -0.064 0.000 0.814 89 E CB -0.570 29.096 29.700 -0.056 0.000 0.762 89 E HN 0.374 nan 8.360 nan 0.000 0.460 90 M N -0.470 118.960 119.600 -0.282 0.000 2.200 90 M HA -0.034 4.444 4.480 -0.003 0.000 0.265 90 M C 0.144 175.917 176.300 -0.877 0.000 1.066 90 M CA 1.119 56.020 55.300 -0.666 0.000 1.127 90 M CB 0.121 32.117 32.600 -1.008 0.000 1.379 90 M HN -0.082 nan 8.290 nan 0.000 0.420 91 F N -1.253 118.679 119.950 -0.030 0.000 2.531 91 F HA 0.349 4.874 4.527 -0.003 0.000 0.333 91 F C -2.001 173.795 175.800 -0.006 0.000 1.292 91 F CA -2.231 55.755 58.000 -0.025 0.000 1.184 91 F CB -0.190 38.734 39.000 -0.127 0.000 1.426 91 F HN -0.148 nan 8.300 nan 0.000 0.559 92 P HA -0.137 nan 4.420 nan 0.000 0.220 92 P C 1.774 179.128 177.300 0.089 0.000 1.144 92 P CA 1.305 64.449 63.100 0.073 0.000 0.800 92 P CB 0.312 32.029 31.700 0.027 0.000 0.772 93 G N -0.683 108.181 108.800 0.107 0.000 2.712 93 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.212 93 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.212 93 G C 0.989 175.954 174.900 0.109 0.000 1.142 93 G CA 0.574 45.725 45.100 0.086 0.000 0.789 93 G HN 0.385 nan 8.290 nan 0.000 0.535 94 V N -3.079 116.908 119.914 0.120 0.000 3.085 94 V HA 0.686 4.804 4.120 -0.003 0.000 0.345 94 V C 1.968 178.231 176.094 0.282 0.000 1.397 94 V CA 0.321 62.718 62.300 0.161 0.000 1.165 94 V CB 0.034 31.831 31.823 -0.044 0.000 1.153 94 V HN 0.197 nan 8.190 nan 0.000 0.495 95 A N 0.517 123.490 122.820 0.254 0.000 1.892 95 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 95 A C 1.228 179.129 177.584 0.527 0.000 1.188 95 A CA 1.547 53.781 52.037 0.328 0.000 0.631 95 A CB -0.816 18.333 19.000 0.248 0.000 0.822 95 A HN 0.805 nan 8.150 nan 0.000 0.447 96 H N -3.506 115.688 119.070 0.206 0.000 2.459 96 H HA 0.505 5.059 4.556 -0.003 0.000 0.332 96 H C -1.609 173.700 175.328 -0.031 0.000 1.094 96 H CA -0.548 55.488 56.048 -0.019 0.000 1.224 96 H CB 1.268 30.924 29.762 -0.176 0.000 1.449 96 H HN 0.297 nan 8.280 nan 0.000 0.484 97 F N 2.944 122.739 119.950 -0.259 0.000 2.514 97 F HA 0.155 4.681 4.527 -0.003 0.000 0.374 97 F C -0.402 175.286 175.800 -0.186 0.000 1.532 97 F CA -0.424 57.486 58.000 -0.150 0.000 1.082 97 F CB -0.100 38.886 39.000 -0.022 0.000 1.610 97 F HN 0.587 nan 8.300 nan 0.000 0.531 98 H N -0.019 118.950 119.070 -0.168 0.000 2.690 98 H HA 0.410 4.964 4.556 -0.003 0.000 0.365 98 H C 0.172 175.365 175.328 -0.225 0.000 1.142 98 H CA -0.052 55.871 56.048 -0.209 0.000 1.417 98 H CB 0.924 30.603 29.762 -0.139 0.000 1.446 98 H HN 0.100 nan 8.280 nan 0.000 0.599 99 T N 2.594 117.102 114.554 -0.076 0.000 2.797 99 T HA 0.321 4.669 4.350 -0.003 0.000 0.279 99 T C -0.497 174.146 174.700 -0.096 0.000 0.991 99 T CA -0.741 61.274 62.100 -0.142 0.000 0.979 99 T CB 1.010 69.769 68.868 -0.182 0.000 0.943 99 T HN 0.216 nan 8.240 nan 0.000 0.444 100 V N 4.859 124.691 119.914 -0.136 0.000 2.384 100 V HA 0.450 4.569 4.120 -0.003 0.000 0.287 100 V C 0.201 176.214 176.094 -0.135 0.000 1.020 100 V CA -0.879 61.360 62.300 -0.101 0.000 0.850 100 V CB 1.395 33.173 31.823 -0.076 0.000 0.987 100 V HN 0.709 nan 8.190 nan 0.000 0.436 101 R N 5.005 125.465 120.500 -0.067 0.000 2.207 101 R HA 0.578 4.916 4.340 -0.003 0.000 0.334 101 R C -1.001 175.303 176.300 0.007 0.000 1.013 101 R CA -0.380 55.693 56.100 -0.046 0.000 0.858 101 R CB 1.056 31.338 30.300 -0.029 0.000 1.094 101 R HN 0.558 nan 8.270 nan 0.000 0.457 102 L N 2.525 123.750 121.223 0.003 0.000 2.313 102 L HA 0.454 4.792 4.340 -0.003 0.000 0.283 102 L C 0.129 177.062 176.870 0.106 0.000 1.013 102 L CA -0.856 54.018 54.840 0.057 0.000 0.816 102 L CB 1.851 43.915 42.059 0.008 0.000 1.236 102 L HN 0.709 nan 8.230 nan 0.000 0.419 103 A N 4.752 127.657 122.820 0.143 0.000 2.524 103 A HA 0.281 4.600 4.320 -0.003 0.000 0.250 103 A C -0.032 177.678 177.584 0.211 0.000 1.078 103 A CA -0.161 51.971 52.037 0.158 0.000 0.761 103 A CB 0.190 19.284 19.000 0.158 0.000 1.012 103 A HN 0.643 nan 8.150 nan 0.000 0.500 104 Q N 3.947 123.875 119.800 0.213 0.000 2.257 104 Q HA 0.616 4.954 4.340 -0.003 0.000 0.262 104 Q C -2.851 173.244 176.000 0.158 0.000 0.997 104 Q CA -2.067 53.895 55.803 0.264 0.000 0.873 104 Q CB 1.030 29.954 28.738 0.310 0.000 1.312 104 Q HN 0.518 nan 8.270 nan 0.000 0.450 105 P HA 0.214 nan 4.420 nan 0.000 0.275 105 P C -0.710 176.568 177.300 -0.037 0.000 1.228 105 P CA -0.263 62.825 63.100 -0.020 0.000 0.786 105 P CB 0.489 32.102 31.700 -0.145 0.000 0.927 106 A N 2.700 125.519 122.820 -0.000 0.000 2.566 106 A HA 0.341 4.659 4.320 -0.003 0.000 0.245 106 A C 1.350 178.950 177.584 0.027 0.000 1.056 106 A CA 0.567 52.614 52.037 0.015 0.000 0.757 106 A CB -1.307 17.698 19.000 0.009 0.000 0.979 106 A HN 0.995 nan 8.150 nan 0.000 0.508 107 A N 2.479 125.314 122.820 0.025 0.000 2.899 107 A HA -0.202 4.116 4.320 -0.003 0.000 0.257 107 A C 0.873 178.420 177.584 -0.063 0.000 1.335 107 A CA 1.501 53.561 52.037 0.038 0.000 0.924 107 A CB -2.507 16.602 19.000 0.182 0.000 1.105 107 A HN 1.846 nan 8.150 nan 0.000 0.765 108 K N -3.196 117.111 120.400 -0.154 0.000 3.077 108 K HA -0.248 4.070 4.320 -0.003 0.000 0.264 108 K C -0.502 175.814 176.600 -0.473 0.000 1.008 108 K CA 1.397 57.472 56.287 -0.353 0.000 0.740 108 K CB -1.954 30.373 32.500 -0.287 0.000 1.273 108 K HN 0.718 nan 8.250 nan 0.000 0.477 109 Y N 0.170 120.208 120.300 -0.436 0.000 2.316 109 Y HA 0.337 4.885 4.550 -0.003 0.000 0.331 109 Y C 0.597 176.242 175.900 -0.425 0.000 1.083 109 Y CA -0.005 57.921 58.100 -0.289 0.000 1.206 109 Y CB 0.576 38.928 38.460 -0.179 0.000 1.195 109 Y HN 0.019 nan 8.280 nan 0.000 0.497 110 Y N -0.446 119.961 120.300 0.178 0.000 2.634 110 Y HA 0.585 5.133 4.550 -0.003 0.000 0.340 110 Y C -0.079 175.909 175.900 0.146 0.000 1.058 110 Y CA -1.375 56.834 58.100 0.183 0.000 1.081 110 Y CB 1.968 40.544 38.460 0.193 0.000 1.295 110 Y HN 0.485 nan 8.280 nan 0.000 0.487 111 T N -2.294 112.483 114.554 0.372 0.000 2.887 111 T HA 0.661 5.009 4.350 -0.003 0.000 0.288 111 T C 0.674 175.503 174.700 0.215 0.000 1.021 111 T CA -0.306 61.930 62.100 0.226 0.000 1.000 111 T CB 1.787 70.754 68.868 0.165 0.000 1.034 111 T HN 0.801 nan 8.240 nan 0.000 0.467 112 A N 1.474 124.374 122.820 0.134 0.000 1.908 112 A HA -0.106 4.213 4.320 -0.003 0.000 0.218 112 A C 2.081 179.718 177.584 0.090 0.000 1.181 112 A CA 1.877 53.967 52.037 0.088 0.000 0.627 112 A CB -1.051 17.985 19.000 0.060 0.000 0.818 112 A HN 0.986 nan 8.150 nan 0.000 0.445 113 E N -1.750 118.516 120.200 0.109 0.000 2.097 113 E HA -0.258 4.090 4.350 -0.003 0.000 0.196 113 E C 1.921 178.613 176.600 0.155 0.000 1.000 113 E CA 1.692 58.158 56.400 0.110 0.000 0.804 113 E CB -0.351 29.414 29.700 0.107 0.000 0.740 113 E HN 0.791 nan 8.360 nan 0.000 0.454 114 Y N 1.306 121.642 120.300 0.059 0.000 2.133 114 Y HA -0.159 4.389 4.550 -0.003 0.000 0.287 114 Y C 2.009 177.927 175.900 0.029 0.000 1.134 114 Y CA 1.296 59.438 58.100 0.069 0.000 1.133 114 Y CB -0.407 38.133 38.460 0.134 0.000 0.987 114 Y HN -0.067 nan 8.280 nan 0.000 0.502 115 L N -0.059 121.107 121.223 -0.094 0.000 2.083 115 L HA -0.233 4.105 4.340 -0.003 0.000 0.209 115 L C 2.352 179.115 176.870 -0.178 0.000 1.083 115 L CA 1.829 56.501 54.840 -0.280 0.000 0.752 115 L CB -0.553 41.357 42.059 -0.248 0.000 0.899 115 L HN 0.271 nan 8.230 nan 0.000 0.433 116 E N -0.048 120.109 120.200 -0.073 0.000 2.110 116 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 116 E C 2.290 178.871 176.600 -0.032 0.000 0.988 116 E CA 1.109 57.488 56.400 -0.035 0.000 0.804 116 E CB -0.134 29.567 29.700 0.002 0.000 0.745 116 E HN 0.504 nan 8.360 nan 0.000 0.458 117 A N 0.947 123.745 122.820 -0.037 0.000 1.933 117 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 117 A C 2.137 179.690 177.584 -0.051 0.000 1.175 117 A CA 0.997 53.023 52.037 -0.018 0.000 0.628 117 A CB -0.485 18.527 19.000 0.021 0.000 0.814 117 A HN 0.148 nan 8.150 nan 0.000 0.444 118 I N -0.709 119.767 120.570 -0.158 0.000 2.252 118 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 118 I C 2.408 178.511 176.117 -0.023 0.000 1.102 118 I CA 0.999 62.210 61.300 -0.150 0.000 1.385 118 I CB -0.398 37.411 38.000 -0.319 0.000 1.064 118 I HN 0.370 nan 8.210 nan 0.000 0.414 119 C N 0.588 119.873 119.300 -0.026 0.000 2.425 119 C HA -0.156 4.302 4.460 -0.003 0.000 0.277 119 C C 2.407 177.460 174.990 0.105 0.000 1.280 119 C CA 0.665 59.722 59.018 0.065 0.000 1.744 119 C CB -1.029 26.725 27.740 0.023 0.000 1.989 119 C HN 0.517 nan 8.230 nan 0.000 0.491 120 D N 0.692 121.128 120.400 0.060 0.000 2.117 120 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 120 D C 2.174 178.524 176.300 0.084 0.000 0.987 120 D CA 1.156 55.191 54.000 0.059 0.000 0.829 120 D CB -0.427 40.397 40.800 0.039 0.000 0.961 120 D HN 0.287 nan 8.370 nan 0.000 0.460 121 V N 0.323 120.301 119.914 0.107 0.000 2.307 121 V HA -0.186 3.932 4.120 -0.003 0.000 0.245 121 V C 2.188 178.409 176.094 0.212 0.000 1.045 121 V CA 1.307 63.691 62.300 0.140 0.000 1.024 121 V CB -0.526 31.384 31.823 0.145 0.000 0.651 121 V HN 0.394 nan 8.190 nan 0.000 0.449 122 W N 1.110 122.414 121.300 0.006 0.000 2.378 122 W HA -0.191 4.467 4.660 -0.003 0.000 0.313 122 W C 2.294 178.837 176.519 0.040 0.000 1.197 122 W CA 1.644 58.994 57.345 0.010 0.000 1.304 122 W CB -0.147 29.300 29.460 -0.022 0.000 1.148 122 W HN 0.330 nan 8.180 nan 0.000 0.494 123 D N 0.875 121.309 120.400 0.056 0.000 2.172 123 D HA -0.249 4.389 4.640 -0.003 0.000 0.196 123 D C 1.956 178.272 176.300 0.026 0.000 0.999 123 D CA 1.795 55.792 54.000 -0.006 0.000 0.856 123 D CB -0.716 40.140 40.800 0.093 0.000 0.934 123 D HN 0.192 nan 8.370 nan 0.000 0.453 124 L N 0.466 121.702 121.223 0.021 0.000 2.027 124 L HA -0.060 4.278 4.340 -0.003 0.000 0.206 124 L C 1.888 178.745 176.870 -0.021 0.000 1.074 124 L CA 1.712 56.566 54.840 0.023 0.000 0.745 124 L CB 0.019 42.083 42.059 0.008 0.000 0.898 124 L HN -0.119 nan 8.230 nan 0.000 0.433 125 R N -1.178 119.259 120.500 -0.104 0.000 2.335 125 R HA 0.343 4.681 4.340 -0.003 0.000 0.210 125 R C 0.723 176.776 176.300 -0.411 0.000 0.892 125 R CA 0.409 56.430 56.100 -0.132 0.000 1.048 125 R CB 0.504 30.818 30.300 0.024 0.000 1.067 125 R HN 0.467 nan 8.270 nan 0.000 0.524 126 G N -0.122 108.094 108.800 -0.974 0.000 3.209 126 G HA2 0.130 4.088 3.960 -0.003 0.000 0.236 126 G HA3 0.130 4.088 3.960 -0.003 0.000 0.236 126 G C 0.560 174.818 174.900 -1.071 0.000 1.329 126 G CA -0.094 44.022 45.100 -1.640 0.000 1.015 126 G HN 0.027 nan 8.290 nan 0.000 0.571 127 S N -1.889 113.291 115.700 -0.868 0.000 2.428 127 S HA 0.270 4.738 4.470 -0.003 0.000 0.230 127 S C 1.908 176.383 174.600 -0.210 0.000 1.014 127 S CA 1.375 59.399 58.200 -0.294 0.000 0.957 127 S CB -0.120 63.140 63.200 0.100 0.000 0.784 127 S HN 2.479 nan 8.310 nan 0.000 0.499 128 G N 0.483 109.121 108.800 -0.270 0.000 2.175 128 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.244 128 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.244 128 G C -0.125 174.946 174.900 0.286 0.000 0.982 128 G CA 0.231 45.361 45.100 0.050 0.000 0.641 128 G HN 0.535 nan 8.290 nan 0.000 0.527 129 L N 1.356 122.837 121.223 0.430 0.000 2.325 129 L HA 0.786 5.124 4.340 -0.003 0.000 0.278 129 L C 0.735 177.765 176.870 0.266 0.000 1.023 129 L CA -0.146 54.882 54.840 0.312 0.000 0.811 129 L CB 2.048 44.271 42.059 0.273 0.000 1.249 129 L HN 0.408 nan 8.230 nan 0.000 0.431 130 T N -0.765 113.834 114.554 0.076 0.000 2.865 130 T HA 0.442 4.790 4.350 -0.003 0.000 0.294 130 T C -0.731 173.923 174.700 -0.076 0.000 1.119 130 T CA -0.950 61.097 62.100 -0.089 0.000 1.007 130 T CB 1.840 70.600 68.868 -0.180 0.000 1.225 130 T HN 0.584 nan 8.240 nan 0.000 0.515 131 N N 1.011 119.629 118.700 -0.137 0.000 2.372 131 N HA 0.463 5.201 4.740 -0.003 0.000 0.285 131 N C -0.953 174.440 175.510 -0.195 0.000 1.008 131 N CA -0.862 52.118 53.050 -0.117 0.000 0.880 131 N CB 1.337 39.777 38.487 -0.079 0.000 1.239 131 N HN 0.377 nan 8.380 nan 0.000 0.484 132 M N 3.370 122.865 119.600 -0.175 0.000 2.158 132 M HA 0.319 4.798 4.480 -0.003 0.000 0.326 132 M C -1.069 175.271 176.300 0.066 0.000 1.014 132 M CA -0.472 54.639 55.300 -0.316 0.000 0.961 132 M CB -0.652 31.773 32.600 -0.291 0.000 1.327 132 M HN 0.607 nan 8.290 nan 0.000 0.393 133 H N -0.855 118.228 119.070 0.022 0.000 2.949 133 H HA 0.733 5.287 4.556 -0.003 0.000 0.356 133 H C 0.696 176.025 175.328 0.002 0.000 1.212 133 H CA -0.504 55.553 56.048 0.016 0.000 1.136 133 H CB 1.003 30.793 29.762 0.046 0.000 1.869 133 H HN 0.646 nan 8.280 nan 0.000 0.556 134 G N -0.250 108.621 108.800 0.118 0.000 2.690 134 G HA2 0.043 4.001 3.960 -0.003 0.000 0.239 134 G HA3 0.043 4.001 3.960 -0.003 0.000 0.239 134 G C 0.628 175.567 174.900 0.066 0.000 1.233 134 G CA 0.092 45.225 45.100 0.055 0.000 0.847 134 G HN 0.574 nan 8.290 nan 0.000 0.588 135 S N -0.243 115.475 115.700 0.031 0.000 2.423 135 S HA -0.101 4.367 4.470 -0.003 0.000 0.231 135 S C 2.557 177.169 174.600 0.020 0.000 1.014 135 S CA 1.555 59.769 58.200 0.023 0.000 0.965 135 S CB -0.116 63.087 63.200 0.005 0.000 0.785 135 S HN 0.689 nan 8.310 nan 0.000 0.495 136 T N 0.050 114.615 114.554 0.017 0.000 2.904 136 T HA 0.230 4.578 4.350 -0.003 0.000 0.267 136 T C 1.672 176.396 174.700 0.041 0.000 1.059 136 T CA 1.205 63.316 62.100 0.018 0.000 1.137 136 T CB -0.058 68.812 68.868 0.003 0.000 0.879 136 T HN 0.581 nan 8.240 nan 0.000 0.467 137 G N 0.611 109.447 108.800 0.059 0.000 3.211 137 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.202 137 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.202 137 G C -0.381 174.612 174.900 0.154 0.000 1.035 137 G CA -0.452 44.691 45.100 0.073 0.000 0.846 137 G HN 0.389 nan 8.290 nan 0.000 0.464 138 D N 1.029 121.509 120.400 0.134 0.000 2.443 138 D HA 0.147 4.785 4.640 -0.003 0.000 0.234 138 D C 0.658 177.063 176.300 0.174 0.000 1.172 138 D CA 0.540 54.625 54.000 0.141 0.000 0.878 138 D CB 1.178 42.012 40.800 0.056 0.000 1.204 138 D HN 0.274 nan 8.370 nan 0.000 0.453 139 I N 1.590 122.235 120.570 0.125 0.000 2.396 139 I HA -0.006 4.162 4.170 -0.003 0.000 0.289 139 I C 0.107 176.138 176.117 -0.142 0.000 1.056 139 I CA -0.337 60.928 61.300 -0.059 0.000 1.365 139 I CB 0.973 38.937 38.000 -0.061 0.000 1.407 139 I HN -0.080 nan 8.210 nan 0.000 0.509 140 V N 8.227 128.015 119.914 -0.209 0.000 2.347 140 V HA 0.293 4.411 4.120 -0.003 0.000 0.280 140 V C 0.135 176.002 176.094 -0.378 0.000 1.021 140 V CA -0.532 61.629 62.300 -0.232 0.000 0.847 140 V CB 1.352 33.078 31.823 -0.161 0.000 0.990 140 V HN 0.457 nan 8.190 nan 0.000 0.444 141 L N 6.258 127.168 121.223 -0.521 0.000 2.272 141 L HA 0.435 4.773 4.340 -0.003 0.000 0.284 141 L C -0.341 176.200 176.870 -0.548 0.000 1.045 141 L CA -0.471 53.790 54.840 -0.965 0.000 0.842 141 L CB 1.172 42.297 42.059 -1.556 0.000 1.224 141 L HN 0.492 nan 8.230 nan 0.000 0.430 142 L N 4.642 125.718 121.223 -0.246 0.000 2.328 142 L HA 0.615 4.953 4.340 -0.003 0.000 0.280 142 L C 0.423 177.148 176.870 -0.242 0.000 1.111 142 L CA 0.284 55.016 54.840 -0.181 0.000 0.909 142 L CB 0.284 42.285 42.059 -0.096 0.000 1.277 142 L HN 0.702 nan 8.230 nan 0.000 0.433 143 G N 1.802 110.331 108.800 -0.451 0.000 3.373 143 G HA2 0.108 4.067 3.960 -0.003 0.000 0.685 143 G HA3 0.108 4.067 3.960 -0.003 0.000 0.685 143 G C -0.477 174.363 174.900 -0.100 0.000 1.166 143 G CA -0.235 44.407 45.100 -0.763 0.000 1.063 143 G HN 0.816 nan 8.290 nan 0.000 0.481 144 T N 1.054 115.568 114.554 -0.068 0.000 2.711 144 T HA 0.693 5.041 4.350 -0.003 0.000 0.302 144 T C -0.637 174.024 174.700 -0.064 0.000 1.373 144 T CA -0.326 61.760 62.100 -0.024 0.000 1.000 144 T CB 1.447 70.369 68.868 0.090 0.000 1.483 144 T HN 0.742 nan 8.240 nan 0.000 0.499 145 Q N 0.415 120.232 119.800 0.028 0.000 2.226 145 Q HA 0.420 4.759 4.340 -0.003 0.000 0.256 145 Q C 0.974 177.159 176.000 0.308 0.000 0.962 145 Q CA -0.757 55.122 55.803 0.127 0.000 0.887 145 Q CB 1.398 30.159 28.738 0.039 0.000 1.282 145 Q HN 0.724 nan 8.270 nan 0.000 0.449 146 T N 1.705 116.586 114.554 0.545 0.000 2.665 146 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 146 T C -1.074 173.754 174.700 0.213 0.000 1.035 146 T CA 1.641 63.989 62.100 0.413 0.000 1.151 146 T CB -1.047 68.072 68.868 0.418 0.000 0.862 146 T HN 0.506 nan 8.240 nan 0.000 0.438 147 P HA -0.005 nan 4.420 nan 0.000 0.225 147 P C 1.528 178.883 177.300 0.092 0.000 1.148 147 P CA 0.786 63.948 63.100 0.103 0.000 0.779 147 P CB -0.041 31.706 31.700 0.079 0.000 0.780 148 Q N -1.091 118.776 119.800 0.111 0.000 2.389 148 Q HA 0.058 4.396 4.340 -0.003 0.000 0.204 148 Q C 2.038 178.124 176.000 0.143 0.000 0.944 148 Q CA 0.630 56.499 55.803 0.110 0.000 0.908 148 Q CB -0.572 28.223 28.738 0.095 0.000 1.002 148 Q HN 0.363 nan 8.270 nan 0.000 0.493 149 L N 0.674 121.982 121.223 0.141 0.000 1.955 149 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 149 L C 2.218 179.181 176.870 0.155 0.000 1.072 149 L CA 1.287 56.210 54.840 0.137 0.000 0.755 149 L CB -0.603 41.498 42.059 0.070 0.000 0.888 149 L HN 0.147 nan 8.230 nan 0.000 0.432 150 E N 0.139 120.405 120.200 0.110 0.000 2.171 150 E HA -0.221 4.127 4.350 -0.003 0.000 0.197 150 E C 2.072 178.809 176.600 0.228 0.000 0.997 150 E CA 1.144 57.643 56.400 0.165 0.000 0.810 150 E CB -0.226 29.535 29.700 0.103 0.000 0.738 150 E HN 0.510 nan 8.360 nan 0.000 0.467 151 E N 0.584 120.884 120.200 0.166 0.000 2.047 151 E HA -0.101 4.247 4.350 -0.003 0.000 0.191 151 E C 2.435 179.170 176.600 0.225 0.000 0.987 151 E CA 0.470 56.965 56.400 0.158 0.000 0.799 151 E CB -0.391 29.366 29.700 0.095 0.000 0.752 151 E HN 0.346 nan 8.360 nan 0.000 0.449 152 I N 0.647 121.354 120.570 0.229 0.000 2.163 152 I HA -0.286 3.882 4.170 -0.003 0.000 0.243 152 I C 2.485 178.760 176.117 0.263 0.000 1.085 152 I CA 1.321 62.770 61.300 0.248 0.000 1.347 152 I CB -0.370 37.796 38.000 0.277 0.000 1.044 152 I HN -0.006 nan 8.210 nan 0.000 0.408 153 F N 0.904 120.948 119.950 0.157 0.000 2.126 153 F HA -0.315 4.210 4.527 -0.003 0.000 0.299 153 F C 2.330 178.239 175.800 0.182 0.000 1.096 153 F CA 1.553 59.635 58.000 0.137 0.000 1.255 153 F CB -0.256 38.797 39.000 0.089 0.000 0.997 153 F HN -0.051 nan 8.300 nan 0.000 0.479 154 F N 1.440 121.413 119.950 0.038 0.000 2.075 154 F HA -0.197 4.328 4.527 -0.003 0.000 0.297 154 F C 2.396 178.234 175.800 0.064 0.000 1.113 154 F CA 2.135 60.168 58.000 0.055 0.000 1.218 154 F CB -0.525 38.530 39.000 0.092 0.000 0.984 154 F HN -0.023 nan 8.300 nan 0.000 0.472 155 E N -0.277 120.072 120.200 0.249 0.000 2.085 155 E HA -0.244 4.104 4.350 -0.003 0.000 0.194 155 E C 2.213 178.838 176.600 0.043 0.000 0.994 155 E CA 1.426 57.918 56.400 0.153 0.000 0.801 155 E CB -0.266 29.532 29.700 0.164 0.000 0.743 155 E HN 0.407 nan 8.360 nan 0.000 0.453 156 M N 0.531 120.136 119.600 0.009 0.000 2.117 156 M HA -0.113 4.365 4.480 -0.003 0.000 0.262 156 M C 2.608 178.839 176.300 -0.114 0.000 1.065 156 M CA 1.841 57.129 55.300 -0.020 0.000 1.114 156 M CB -1.347 31.265 32.600 0.020 0.000 1.361 156 M HN 0.213 nan 8.290 nan 0.000 0.408 157 T N -3.239 111.137 114.554 -0.297 0.000 2.894 157 T HA -0.038 4.310 4.350 -0.003 0.000 0.258 157 T C 1.851 176.303 174.700 -0.413 0.000 1.043 157 T CA 0.786 62.643 62.100 -0.403 0.000 1.141 157 T CB -0.512 67.945 68.868 -0.685 0.000 0.873 157 T HN 0.366 nan 8.240 nan 0.000 0.449 158 H N 1.334 120.174 119.070 -0.383 0.000 2.482 158 H HA 0.204 4.758 4.556 -0.003 0.000 0.286 158 H C 1.486 176.721 175.328 -0.156 0.000 1.017 158 H CA 1.118 56.962 56.048 -0.340 0.000 1.322 158 H CB 0.186 29.580 29.762 -0.614 0.000 1.426 158 H HN 0.390 nan 8.280 nan 0.000 0.546 159 N N -0.043 118.660 118.700 0.006 0.000 2.463 159 N HA 0.004 4.743 4.740 -0.003 0.000 0.183 159 N C 1.109 176.649 175.510 0.051 0.000 1.064 159 N CA 0.237 53.312 53.050 0.041 0.000 0.879 159 N CB 0.494 39.022 38.487 0.068 0.000 1.148 159 N HN 0.125 nan 8.380 nan 0.000 0.451 160 L N 0.792 122.046 121.223 0.051 0.000 2.858 160 L HA 0.277 4.615 4.340 -0.003 0.000 0.251 160 L C 0.406 177.355 176.870 0.131 0.000 1.149 160 L CA -0.059 54.855 54.840 0.123 0.000 0.955 160 L CB -0.734 41.408 42.059 0.137 0.000 1.289 160 L HN 0.199 nan 8.230 nan 0.000 0.542 161 N N 0.896 119.616 118.700 0.033 0.000 2.714 161 N HA -0.187 4.551 4.740 -0.003 0.000 0.252 161 N C -0.763 174.789 175.510 0.069 0.000 1.014 161 N CA 0.839 53.896 53.050 0.012 0.000 0.735 161 N CB -0.280 38.215 38.487 0.013 0.000 0.924 161 N HN 0.309 nan 8.380 nan 0.000 0.540 162 T N 0.441 115.044 114.554 0.083 0.000 2.881 162 T HA 0.255 4.604 4.350 -0.003 0.000 0.290 162 T C -0.539 174.232 174.700 0.120 0.000 1.000 162 T CA -0.698 61.489 62.100 0.146 0.000 0.978 162 T CB 2.365 71.369 68.868 0.226 0.000 0.997 162 T HN 0.104 nan 8.240 nan 0.000 0.443 163 D N 1.211 121.719 120.400 0.181 0.000 2.437 163 D HA 0.470 5.109 4.640 -0.003 0.000 0.259 163 D C 0.105 176.589 176.300 0.307 0.000 1.118 163 D CA -0.668 53.498 54.000 0.277 0.000 1.017 163 D CB 0.976 41.976 40.800 0.333 0.000 1.120 163 D HN 0.330 nan 8.370 nan 0.000 0.541 164 L N 0.441 121.915 121.223 0.419 0.000 2.453 164 L HA 0.382 4.720 4.340 -0.003 0.000 0.261 164 L C 1.376 178.376 176.870 0.217 0.000 1.179 164 L CA -0.481 54.541 54.840 0.303 0.000 0.813 164 L CB 0.802 43.041 42.059 0.299 0.000 1.110 164 L HN 0.358 nan 8.230 nan 0.000 0.466 165 G N 0.239 109.104 108.800 0.109 0.000 2.510 165 G HA2 0.518 4.476 3.960 -0.003 0.000 0.280 165 G HA3 0.518 4.476 3.960 -0.003 0.000 0.280 165 G C -0.256 174.626 174.900 -0.031 0.000 1.386 165 G CA -0.154 44.965 45.100 0.031 0.000 1.047 165 G HN 0.750 nan 8.290 nan 0.000 0.527 166 G N -1.356 107.398 108.800 -0.077 0.000 2.471 166 G HA2 0.611 4.569 3.960 -0.003 0.000 0.332 166 G HA3 0.611 4.569 3.960 -0.003 0.000 0.332 166 G C -0.504 174.352 174.900 -0.073 0.000 1.176 166 G CA 0.343 45.377 45.100 -0.109 0.000 0.949 166 G HN 1.498 nan 8.290 nan 0.000 0.488 167 S N -1.017 114.639 115.700 -0.073 0.000 2.543 167 S HA 0.845 5.313 4.470 -0.003 0.000 0.274 167 S C 0.121 174.692 174.600 -0.048 0.000 1.149 167 S CA 0.481 58.648 58.200 -0.054 0.000 0.866 167 S CB 1.434 64.606 63.200 -0.048 0.000 1.111 167 S HN 2.705 nan 8.310 nan 0.000 0.457 168 G N 1.530 110.314 108.800 -0.026 0.000 2.482 168 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.214 168 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.214 168 G C -0.078 174.840 174.900 0.031 0.000 1.271 168 G CA -0.296 44.807 45.100 0.005 0.000 0.944 168 G HN 1.663 nan 8.290 nan 0.000 0.568 169 S N 2.373 118.103 115.700 0.049 0.000 3.812 169 S HA 0.486 4.954 4.470 -0.003 0.000 0.195 169 S C 0.396 175.003 174.600 0.011 0.000 1.460 169 S CA 0.428 58.695 58.200 0.112 0.000 1.052 169 S CB -0.913 62.371 63.200 0.141 0.000 1.385 169 S HN 1.036 nan 8.310 nan 0.000 0.490 170 N N -0.134 118.560 118.700 -0.009 0.000 3.277 170 N HA 0.346 5.084 4.740 -0.003 0.000 0.278 170 N C -1.336 174.151 175.510 -0.038 0.000 1.544 170 N CA -1.053 51.847 53.050 -0.250 0.000 0.869 170 N CB 0.102 38.387 38.487 -0.336 0.000 1.584 170 N HN 0.080 nan 8.380 nan 0.000 0.564 171 L N 0.580 121.693 121.223 -0.183 0.000 2.367 171 L HA 0.462 4.800 4.340 -0.003 0.000 0.275 171 L C 0.090 176.885 176.870 -0.125 0.000 1.129 171 L CA 0.038 54.838 54.840 -0.066 0.000 0.839 171 L CB -0.061 41.877 42.059 -0.200 0.000 1.133 171 L HN 0.494 nan 8.230 nan 0.000 0.453 172 R N 2.353 122.803 120.500 -0.085 0.000 2.606 172 R HA 0.392 4.730 4.340 -0.003 0.000 0.249 172 R C -0.327 175.929 176.300 -0.072 0.000 1.127 172 R CA -0.794 55.257 56.100 -0.081 0.000 1.133 172 R CB 0.027 30.295 30.300 -0.053 0.000 1.243 172 R HN 0.626 nan 8.270 nan 0.000 0.558 173 T N 4.354 118.886 114.554 -0.036 0.000 2.792 173 T HA 0.113 4.462 4.350 -0.003 0.000 0.286 173 T C -2.107 172.641 174.700 0.080 0.000 0.970 173 T CA -0.470 61.639 62.100 0.015 0.000 1.187 173 T CB 0.220 69.106 68.868 0.031 0.000 0.915 173 T HN 0.183 nan 8.240 nan 0.000 0.529 174 P HA 0.424 nan 4.420 nan 0.000 0.274 174 P C -0.368 177.097 177.300 0.275 0.000 1.237 174 P CA -0.342 62.947 63.100 0.315 0.000 0.793 174 P CB 0.645 32.692 31.700 0.578 0.000 0.977 175 E N 0.429 120.814 120.200 0.308 0.000 2.366 175 E HA 0.591 4.939 4.350 -0.003 0.000 0.278 175 E C -1.461 175.321 176.600 0.302 0.000 0.923 175 E CA -0.629 55.911 56.400 0.233 0.000 0.761 175 E CB 1.339 31.112 29.700 0.121 0.000 1.231 175 E HN 0.364 nan 8.360 nan 0.000 0.443 176 S N 1.251 117.077 115.700 0.210 0.000 2.671 176 S HA 0.709 5.177 4.470 -0.003 0.000 0.299 176 S C 0.366 175.021 174.600 0.092 0.000 1.116 176 S CA -0.539 57.781 58.200 0.200 0.000 0.912 176 S CB 0.155 63.444 63.200 0.148 0.000 1.130 176 S HN 0.976 nan 8.310 nan 0.000 0.501 177 C N 0.777 120.117 119.300 0.066 0.000 2.560 177 C HA 0.559 5.017 4.460 -0.003 0.000 0.334 177 C C 2.049 177.054 174.990 0.024 0.000 1.404 177 C CA -0.380 58.658 59.018 0.033 0.000 2.410 177 C CB -1.170 26.586 27.740 0.026 0.000 2.268 177 C HN 1.057 nan 8.230 nan 0.000 0.673 178 L N 0.404 121.646 121.223 0.032 0.000 2.456 178 L HA 0.395 4.734 4.340 -0.003 0.000 0.224 178 L C 1.433 178.314 176.870 0.019 0.000 1.148 178 L CA 1.389 56.276 54.840 0.079 0.000 0.825 178 L CB -2.144 39.984 42.059 0.116 0.000 0.937 178 L HN 1.538 nan 8.230 nan 0.000 0.450 179 G N 2.132 110.913 108.800 -0.031 0.000 2.627 179 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.312 179 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.312 179 G C 0.910 175.772 174.900 -0.064 0.000 1.299 179 G CA 1.153 46.202 45.100 -0.085 0.000 0.989 179 G HN 0.929 nan 8.290 nan 0.000 0.547 180 I N -0.041 120.482 120.570 -0.078 0.000 3.241 180 I HA 0.084 4.252 4.170 -0.003 0.000 0.280 180 I C 2.464 178.541 176.117 -0.066 0.000 1.320 180 I CA 2.011 63.276 61.300 -0.058 0.000 1.413 180 I CB -0.409 37.564 38.000 -0.045 0.000 1.060 180 I HN 0.559 nan 8.210 nan 0.000 0.500 181 S N 1.388 117.044 115.700 -0.073 0.000 2.423 181 S HA -0.100 4.368 4.470 -0.003 0.000 0.231 181 S C 1.699 176.281 174.600 -0.030 0.000 1.014 181 S CA 0.632 58.774 58.200 -0.097 0.000 0.965 181 S CB -0.193 62.904 63.200 -0.173 0.000 0.785 181 S HN 0.734 nan 8.310 nan 0.000 0.495 182 R N -0.756 119.738 120.500 -0.010 0.000 2.442 182 R HA 0.284 4.623 4.340 -0.003 0.000 0.312 182 R C -1.790 174.466 176.300 -0.073 0.000 0.869 182 R CA -0.095 55.996 56.100 -0.014 0.000 1.043 182 R CB 0.585 30.913 30.300 0.047 0.000 1.433 182 R HN 0.410 nan 8.270 nan 0.000 0.634 183 C N 1.345 120.586 119.300 -0.099 0.000 2.931 183 C HA 0.256 4.715 4.460 -0.003 0.000 0.370 183 C C 0.722 175.606 174.990 -0.177 0.000 1.071 183 C CA -0.515 58.394 59.018 -0.182 0.000 1.266 183 C CB 1.981 29.642 27.740 -0.132 0.000 1.691 183 C HN 0.666 nan 8.230 nan 0.000 0.511 184 E N 3.294 123.312 120.200 -0.303 0.000 2.489 184 E HA 0.022 4.370 4.350 -0.003 0.000 0.193 184 E C 0.618 177.251 176.600 0.055 0.000 1.057 184 E CA 0.546 56.854 56.400 -0.154 0.000 0.866 184 E CB -0.178 29.424 29.700 -0.163 0.000 0.916 184 E HN 0.878 nan 8.360 nan 0.000 0.500 185 F N 1.277 121.219 119.950 -0.013 0.000 2.714 185 F HA 0.338 4.864 4.527 -0.003 0.000 0.294 185 F C 1.382 177.208 175.800 0.044 0.000 1.120 185 F CA -0.374 57.633 58.000 0.010 0.000 1.398 185 F CB 0.401 39.421 39.000 0.033 0.000 1.120 185 F HN -0.052 nan 8.300 nan 0.000 0.589 186 A N 0.138 123.063 122.820 0.175 0.000 2.545 186 A HA -0.015 4.303 4.320 -0.003 0.000 0.253 186 A C 0.808 178.468 177.584 0.127 0.000 1.074 186 A CA -0.097 51.995 52.037 0.091 0.000 0.760 186 A CB -0.276 18.720 19.000 -0.008 0.000 1.005 186 A HN 0.550 nan 8.150 nan 0.000 0.506 187 C N 1.897 121.307 119.300 0.182 0.000 2.696 187 C HA 0.403 4.861 4.460 -0.003 0.000 0.264 187 C C 0.294 175.494 174.990 0.350 0.000 1.288 187 C CA 0.591 59.787 59.018 0.296 0.000 1.717 187 C CB -2.353 25.637 27.740 0.417 0.000 1.893 187 C HN 0.853 nan 8.230 nan 0.000 0.577 188 Y N -2.903 117.469 120.300 0.119 0.000 2.713 188 Y HA 0.476 5.024 4.550 -0.003 0.000 0.335 188 Y C -1.089 174.859 175.900 0.080 0.000 1.222 188 Y CA -1.446 56.717 58.100 0.104 0.000 1.061 188 Y CB -0.010 38.515 38.460 0.107 0.000 1.314 188 Y HN -0.194 nan 8.280 nan 0.000 0.453 189 D N 2.003 122.502 120.400 0.165 0.000 2.498 189 D HA 0.094 4.732 4.640 -0.003 0.000 0.229 189 D C 1.325 177.577 176.300 -0.080 0.000 1.188 189 D CA 0.957 54.973 54.000 0.026 0.000 1.028 189 D CB 0.678 41.557 40.800 0.132 0.000 1.087 189 D HN 0.814 nan 8.370 nan 0.000 0.510 190 T N 0.639 114.962 114.554 -0.385 0.000 2.720 190 T HA -0.280 4.068 4.350 -0.003 0.000 0.268 190 T C 1.674 176.241 174.700 -0.223 0.000 1.037 190 T CA 1.213 63.099 62.100 -0.356 0.000 1.144 190 T CB -0.178 68.492 68.868 -0.331 0.000 0.864 190 T HN 0.358 nan 8.240 nan 0.000 0.444 191 Q N 0.255 119.966 119.800 -0.149 0.000 2.124 191 Q HA 0.024 4.362 4.340 -0.003 0.000 0.202 191 Q C 2.321 178.261 176.000 -0.100 0.000 0.977 191 Q CA 1.284 57.022 55.803 -0.109 0.000 0.850 191 Q CB -0.337 28.341 28.738 -0.099 0.000 0.901 191 Q HN 0.395 nan 8.270 nan 0.000 0.429 192 L N 0.240 121.425 121.223 -0.063 0.000 2.056 192 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 192 L C 2.150 178.979 176.870 -0.069 0.000 1.078 192 L CA 1.640 56.512 54.840 0.054 0.000 0.749 192 L CB -0.433 41.747 42.059 0.202 0.000 0.901 192 L HN 0.259 nan 8.230 nan 0.000 0.433 193 M N -1.832 117.493 119.600 -0.459 0.000 2.117 193 M HA -0.263 4.215 4.480 -0.003 0.000 0.262 193 M C 2.564 178.338 176.300 -0.876 0.000 1.065 193 M CA 2.081 56.703 55.300 -1.130 0.000 1.114 193 M CB -0.387 31.423 32.600 -1.317 0.000 1.361 193 M HN 0.548 nan 8.290 nan 0.000 0.408 194 C N -0.047 118.710 119.300 -0.906 0.000 2.413 194 C HA -0.231 4.227 4.460 -0.003 0.000 0.276 194 C C 2.649 177.561 174.990 -0.130 0.000 1.236 194 C CA 1.373 60.001 59.018 -0.651 0.000 1.735 194 C CB -1.267 26.304 27.740 -0.281 0.000 2.031 194 C HN 0.713 nan 8.230 nan 0.000 0.474 195 Y N 1.117 121.315 120.300 -0.170 0.000 2.163 195 Y HA -0.137 4.411 4.550 -0.003 0.000 0.288 195 Y C 2.653 178.540 175.900 -0.023 0.000 1.136 195 Y CA 2.385 60.451 58.100 -0.057 0.000 1.147 195 Y CB -0.863 37.568 38.460 -0.048 0.000 0.987 195 Y HN 0.462 nan 8.280 nan 0.000 0.509 196 Q N -0.290 119.486 119.800 -0.040 0.000 2.050 196 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 196 Q C 1.985 177.920 176.000 -0.108 0.000 0.980 196 Q CA 1.897 57.657 55.803 -0.072 0.000 0.840 196 Q CB -0.178 28.669 28.738 0.181 0.000 0.898 196 Q HN 0.501 nan 8.270 nan 0.000 0.424 197 L N 0.329 121.523 121.223 -0.049 0.000 2.191 197 L HA -0.126 4.212 4.340 -0.003 0.000 0.212 197 L C 2.352 179.340 176.870 0.197 0.000 1.103 197 L CA 1.614 56.514 54.840 0.099 0.000 0.769 197 L CB -0.935 41.278 42.059 0.257 0.000 0.908 197 L HN 0.198 nan 8.230 nan 0.000 0.438 198 T N -1.487 113.122 114.554 0.092 0.000 2.777 198 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 198 T C 1.887 176.560 174.700 -0.045 0.000 1.040 198 T CA 0.954 63.096 62.100 0.070 0.000 1.141 198 T CB -0.021 68.865 68.868 0.030 0.000 0.868 198 T HN 0.289 nan 8.240 nan 0.000 0.444 199 Q N 1.032 120.714 119.800 -0.197 0.000 2.083 199 Q HA -0.075 4.263 4.340 -0.003 0.000 0.198 199 Q C 2.073 177.995 176.000 -0.130 0.000 0.969 199 Q CA 1.135 56.816 55.803 -0.204 0.000 0.838 199 Q CB -0.471 28.047 28.738 -0.367 0.000 0.900 199 Q HN 0.507 nan 8.270 nan 0.000 0.436 200 D N 0.076 120.367 120.400 -0.182 0.000 2.104 200 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 200 D C 1.049 177.209 176.300 -0.233 0.000 0.994 200 D CA 1.220 55.048 54.000 -0.287 0.000 0.830 200 D CB -0.303 40.165 40.800 -0.554 0.000 0.959 200 D HN 0.402 nan 8.370 nan 0.000 0.452 201 Y N 1.107 121.479 120.300 0.120 0.000 2.547 201 Y HA 0.106 4.654 4.550 -0.003 0.000 0.325 201 Y C 2.034 177.940 175.900 0.010 0.000 1.165 201 Y CA -0.526 57.664 58.100 0.151 0.000 1.300 201 Y CB 0.116 38.788 38.460 0.352 0.000 1.126 201 Y HN -0.141 nan 8.280 nan 0.000 0.513 202 Q N 0.519 120.359 119.800 0.066 0.000 2.124 202 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 202 Q C 1.429 177.412 176.000 -0.028 0.000 0.977 202 Q CA 1.730 57.519 55.803 -0.023 0.000 0.850 202 Q CB -0.168 28.605 28.738 0.059 0.000 0.901 202 Q HN 0.610 nan 8.270 nan 0.000 0.429 203 D N 0.366 120.790 120.400 0.040 0.000 2.178 203 D HA -0.147 4.491 4.640 -0.003 0.000 0.201 203 D C 1.281 177.520 176.300 -0.103 0.000 0.980 203 D CA 0.917 54.928 54.000 0.018 0.000 0.842 203 D CB 0.251 41.072 40.800 0.035 0.000 0.948 203 D HN 0.143 nan 8.370 nan 0.000 0.472 204 E N -0.518 119.604 120.200 -0.130 0.000 2.285 204 E HA 0.010 4.358 4.350 -0.003 0.000 0.194 204 E C 1.774 178.122 176.600 -0.421 0.000 0.997 204 E CA 0.171 56.351 56.400 -0.367 0.000 0.845 204 E CB 0.035 29.480 29.700 -0.425 0.000 0.782 204 E HN 0.362 nan 8.360 nan 0.000 0.491 205 L N -0.843 120.189 121.223 -0.319 0.000 2.202 205 L HA 0.010 4.348 4.340 -0.003 0.000 0.205 205 L C 1.442 178.054 176.870 -0.429 0.000 1.083 205 L CA 1.178 55.786 54.840 -0.387 0.000 0.790 205 L CB 0.078 41.879 42.059 -0.430 0.000 0.942 205 L HN 0.164 nan 8.230 nan 0.000 0.452 206 H N -0.669 118.217 119.070 -0.307 0.000 2.544 206 H HA 0.210 4.764 4.556 -0.003 0.000 0.269 206 H C -0.002 175.177 175.328 -0.250 0.000 0.970 206 H CA 0.011 55.794 56.048 -0.442 0.000 1.219 206 H CB 0.391 29.702 29.762 -0.752 0.000 1.421 206 H HN 0.136 nan 8.280 nan 0.000 0.555 207 R N 1.116 121.554 120.500 -0.104 0.000 2.473 207 R HA 0.236 4.574 4.340 -0.003 0.000 0.303 207 R C -2.920 173.256 176.300 -0.206 0.000 1.002 207 R CA -2.041 54.002 56.100 -0.096 0.000 0.884 207 R CB 1.663 31.939 30.300 -0.039 0.000 1.173 207 R HN -0.038 nan 8.270 nan 0.000 0.464 208 P HA -0.045 nan 4.420 nan 0.000 0.259 208 P C -0.203 176.949 177.300 -0.246 0.000 1.211 208 P CA 0.505 63.474 63.100 -0.220 0.000 0.810 208 P CB 0.902 32.532 31.700 -0.117 0.000 0.815 209 A N 3.422 126.003 122.820 -0.399 0.000 2.419 209 A HA 0.265 4.583 4.320 -0.003 0.000 0.233 209 A C 0.133 177.592 177.584 -0.209 0.000 1.217 209 A CA 0.195 52.045 52.037 -0.310 0.000 0.944 209 A CB 0.047 18.829 19.000 -0.364 0.000 1.025 209 A HN 0.291 nan 8.150 nan 0.000 0.524 210 F N -0.537 119.233 119.950 -0.301 0.000 2.408 210 F HA 0.475 5.000 4.527 -0.003 0.000 0.325 210 F C -1.647 173.902 175.800 -0.418 0.000 1.082 210 F CA -2.501 55.221 58.000 -0.462 0.000 1.032 210 F CB 0.207 38.989 39.000 -0.364 0.000 1.259 210 F HN -0.166 nan 8.300 nan 0.000 0.503 211 P HA -0.046 nan 4.420 nan 0.000 0.226 211 P C -0.668 176.648 177.300 0.026 0.000 1.153 211 P CA 1.612 64.507 63.100 -0.342 0.000 0.777 211 P CB 0.366 31.689 31.700 -0.630 0.000 0.794 212 Y N -1.968 118.363 120.300 0.051 0.000 2.952 212 Y HA 0.168 4.716 4.550 -0.003 0.000 0.346 212 Y C -0.711 175.435 175.900 0.410 0.000 1.388 212 Y CA -1.597 56.647 58.100 0.241 0.000 1.097 212 Y CB 0.899 39.542 38.460 0.306 0.000 1.732 212 Y HN -0.443 nan 8.280 nan 0.000 0.431 213 K N 1.495 121.957 120.400 0.104 0.000 2.319 213 K HA 0.322 4.641 4.320 -0.003 0.000 0.265 213 K C -1.783 174.932 176.600 0.191 0.000 1.000 213 K CA 0.120 56.424 56.287 0.028 0.000 0.943 213 K CB 1.177 33.528 32.500 -0.248 0.000 0.950 213 K HN 0.455 nan 8.250 nan 0.000 0.485 214 F N 0.539 120.517 119.950 0.046 0.000 2.588 214 F HA 0.397 4.922 4.527 -0.003 0.000 0.314 214 F C -1.376 174.390 175.800 -0.057 0.000 1.134 214 F CA -0.732 57.265 58.000 -0.005 0.000 0.961 214 F CB 2.141 41.203 39.000 0.105 0.000 1.239 214 F HN 0.532 nan 8.300 nan 0.000 0.448 215 K N 5.566 125.830 120.400 -0.227 0.000 2.375 215 K HA 0.552 4.870 4.320 -0.003 0.000 0.249 215 K C -1.627 175.050 176.600 0.128 0.000 0.942 215 K CA -0.707 55.539 56.287 -0.069 0.000 0.806 215 K CB 2.700 35.139 32.500 -0.103 0.000 1.227 215 K HN 0.503 nan 8.250 nan 0.000 0.430 216 F N 1.511 121.488 119.950 0.045 0.000 2.495 216 F HA 0.484 5.009 4.527 -0.003 0.000 0.327 216 F C 0.116 175.769 175.800 -0.245 0.000 1.103 216 F CA -1.076 56.872 58.000 -0.087 0.000 0.949 216 F CB 1.978 40.999 39.000 0.034 0.000 1.142 216 F HN 0.147 nan 8.300 nan 0.000 0.457 217 K N 3.433 123.638 120.400 -0.324 0.000 2.498 217 K HA 0.496 4.814 4.320 -0.003 0.000 0.254 217 K C -1.812 174.473 176.600 -0.524 0.000 0.933 217 K CA -0.763 55.371 56.287 -0.256 0.000 0.806 217 K CB 2.814 35.266 32.500 -0.080 0.000 1.301 217 K HN 0.377 nan 8.250 nan 0.000 0.432 218 F N 1.445 121.457 119.950 0.104 0.000 2.460 218 F HA 0.316 4.841 4.527 -0.003 0.000 0.341 218 F C 0.023 175.862 175.800 0.064 0.000 1.130 218 F CA -0.893 57.178 58.000 0.119 0.000 0.962 218 F CB 1.433 40.513 39.000 0.133 0.000 1.171 218 F HN 0.201 nan 8.300 nan 0.000 0.436 219 D N 1.556 122.084 120.400 0.213 0.000 2.192 219 D HA 0.262 4.900 4.640 -0.003 0.000 0.246 219 D C 1.014 177.360 176.300 0.077 0.000 1.042 219 D CA -0.162 53.906 54.000 0.114 0.000 0.847 219 D CB 2.371 43.224 40.800 0.088 0.000 1.186 219 D HN 0.765 nan 8.370 nan 0.000 0.461 220 G N 0.690 109.469 108.800 -0.035 0.000 2.511 220 G HA2 0.025 3.983 3.960 -0.003 0.000 0.217 220 G HA3 0.025 3.983 3.960 -0.003 0.000 0.217 220 G C 0.694 175.660 174.900 0.109 0.000 1.133 220 G CA 0.657 45.691 45.100 -0.109 0.000 0.792 220 G HN 0.645 nan 8.290 nan 0.000 0.539 221 C N -4.551 114.836 119.300 0.145 0.000 3.295 221 C HA 0.603 5.061 4.460 -0.003 0.000 0.341 221 C C -2.295 172.766 174.990 0.118 0.000 1.418 221 C CA -1.267 57.858 59.018 0.178 0.000 1.240 221 C CB 1.253 29.130 27.740 0.228 0.000 1.562 221 C HN -0.000 nan 8.230 nan 0.000 0.457 222 P HA -0.064 nan 4.420 nan 0.000 0.221 222 P C 1.162 178.489 177.300 0.044 0.000 1.145 222 P CA 1.509 64.633 63.100 0.040 0.000 0.795 222 P CB -0.020 31.682 31.700 0.003 0.000 0.775 223 N N -0.619 118.121 118.700 0.067 0.000 2.364 223 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 223 N C 1.279 176.824 175.510 0.058 0.000 1.022 223 N CA 1.712 54.803 53.050 0.068 0.000 0.883 223 N CB -0.758 37.794 38.487 0.108 0.000 0.965 223 N HN 0.140 nan 8.380 nan 0.000 0.438 224 G N -0.104 108.731 108.800 0.058 0.000 2.248 224 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.263 224 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.263 224 G C 0.906 175.830 174.900 0.039 0.000 1.082 224 G CA 0.193 45.317 45.100 0.041 0.000 0.863 224 G HN 0.398 nan 8.290 nan 0.000 0.495 225 C N -1.127 118.203 119.300 0.050 0.000 2.422 225 C HA 0.156 4.614 4.460 -0.003 0.000 0.286 225 C C 2.488 177.497 174.990 0.031 0.000 1.412 225 C CA 1.328 60.371 59.018 0.041 0.000 1.786 225 C CB -0.523 27.244 27.740 0.045 0.000 1.835 225 C HN 0.681 nan 8.230 nan 0.000 0.533 226 V N -0.019 119.916 119.914 0.033 0.000 3.528 226 V HA 0.490 4.609 4.120 -0.003 0.000 0.294 226 V C 1.178 177.281 176.094 0.016 0.000 1.404 226 V CA 1.011 63.329 62.300 0.030 0.000 1.065 226 V CB -0.317 31.535 31.823 0.049 0.000 0.904 226 V HN 0.534 nan 8.190 nan 0.000 0.435 227 A N 0.555 123.382 122.820 0.012 0.000 2.791 227 A HA -0.234 4.084 4.320 -0.003 0.000 0.292 227 A C 1.863 179.435 177.584 -0.020 0.000 1.487 227 A CA 1.126 53.161 52.037 -0.002 0.000 0.760 227 A CB -2.304 16.694 19.000 -0.004 0.000 1.031 227 A HN 1.518 nan 8.150 nan 0.000 0.503 228 S N -0.796 114.890 115.700 -0.023 0.000 2.370 228 S HA -0.201 4.267 4.470 -0.003 0.000 0.226 228 S C 1.692 176.246 174.600 -0.077 0.000 1.033 228 S CA 1.701 59.867 58.200 -0.055 0.000 1.011 228 S CB -0.417 62.744 63.200 -0.065 0.000 0.852 228 S HN 0.759 nan 8.310 nan 0.000 0.457 229 M N 0.765 120.327 119.600 -0.063 0.000 2.549 229 M HA 0.118 4.596 4.480 -0.003 0.000 0.260 229 M C 2.072 178.335 176.300 -0.061 0.000 1.076 229 M CA 1.046 56.306 55.300 -0.068 0.000 1.090 229 M CB -0.304 32.266 32.600 -0.050 0.000 1.418 229 M HN 0.669 nan 8.290 nan 0.000 0.486 230 A N -0.428 122.360 122.820 -0.053 0.000 2.070 230 A HA 0.157 4.475 4.320 -0.003 0.000 0.202 230 A C 1.519 179.068 177.584 -0.058 0.000 1.277 230 A CA 0.133 52.141 52.037 -0.049 0.000 0.872 230 A CB 0.293 19.272 19.000 -0.034 0.000 0.933 230 A HN 0.393 nan 8.150 nan 0.000 0.475 231 R N 0.190 120.653 120.500 -0.062 0.000 2.662 231 R HA 0.256 4.594 4.340 -0.003 0.000 0.396 231 R C -0.609 175.638 176.300 -0.088 0.000 1.096 231 R CA 0.618 56.677 56.100 -0.067 0.000 1.081 231 R CB 0.757 31.031 30.300 -0.044 0.000 1.382 231 R HN 0.431 nan 8.270 nan 0.000 0.580 232 S N -1.796 113.836 115.700 -0.114 0.000 2.536 232 S HA 0.248 4.716 4.470 -0.003 0.000 0.271 232 S C -0.373 174.098 174.600 -0.214 0.000 1.134 232 S CA -0.910 57.203 58.200 -0.146 0.000 0.897 232 S CB 2.059 65.197 63.200 -0.104 0.000 1.094 232 S HN -0.004 nan 8.310 nan 0.000 0.473 233 D N 0.634 120.821 120.400 -0.355 0.000 2.219 233 D HA 0.133 4.772 4.640 -0.003 0.000 0.205 233 D C -0.228 175.890 176.300 -0.303 0.000 0.970 233 D CA 1.247 54.945 54.000 -0.503 0.000 0.851 233 D CB 0.040 40.138 40.800 -1.170 0.000 0.943 233 D HN 0.503 nan 8.370 nan 0.000 0.488 234 F N 0.386 120.151 119.950 -0.307 0.000 2.610 234 F HA 0.551 5.076 4.527 -0.003 0.000 0.355 234 F C -1.263 174.405 175.800 -0.220 0.000 1.140 234 F CA -0.987 56.925 58.000 -0.147 0.000 1.037 234 F CB 1.034 40.075 39.000 0.068 0.000 1.287 234 F HN -0.213 nan 8.300 nan 0.000 0.457 235 A N 5.260 127.854 122.820 -0.377 0.000 2.304 235 A HA 0.758 5.076 4.320 -0.003 0.000 0.323 235 A C -1.469 175.889 177.584 -0.376 0.000 1.195 235 A CA -0.623 51.224 52.037 -0.317 0.000 0.826 235 A CB 1.203 20.079 19.000 -0.206 0.000 1.184 235 A HN 0.488 nan 8.150 nan 0.000 0.496 236 V N 4.555 124.320 119.914 -0.249 0.000 2.334 236 V HA 0.370 4.488 4.120 -0.003 0.000 0.281 236 V C -0.365 175.780 176.094 0.086 0.000 1.016 236 V CA -0.063 62.173 62.300 -0.107 0.000 0.832 236 V CB 0.704 32.557 31.823 0.050 0.000 0.999 236 V HN 0.721 nan 8.190 nan 0.000 0.439 237 I N 4.057 124.656 120.570 0.047 0.000 2.389 237 I HA 0.512 4.680 4.170 -0.003 0.000 0.288 237 I C 1.047 177.284 176.117 0.199 0.000 0.999 237 I CA -0.456 60.929 61.300 0.142 0.000 1.129 237 I CB 1.817 39.844 38.000 0.045 0.000 1.288 237 I HN 0.677 nan 8.210 nan 0.000 0.444 238 G N 3.383 112.422 108.800 0.398 0.000 2.614 238 G HA2 0.436 4.394 3.960 -0.003 0.000 0.239 238 G HA3 0.436 4.394 3.960 -0.003 0.000 0.239 238 G C -0.226 174.826 174.900 0.254 0.000 1.240 238 G CA 0.306 45.653 45.100 0.412 0.000 0.842 238 G HN 0.619 nan 8.290 nan 0.000 0.584 239 T N -0.518 114.212 114.554 0.293 0.000 2.654 239 T HA 0.518 4.866 4.350 -0.003 0.000 0.303 239 T C -1.970 172.987 174.700 0.429 0.000 1.656 239 T CA -0.239 61.980 62.100 0.198 0.000 0.971 239 T CB 0.200 69.019 68.868 -0.082 0.000 1.811 239 T HN 1.159 nan 8.240 nan 0.000 0.483 240 W N 1.054 122.473 121.300 0.198 0.000 3.032 240 W HA 0.770 5.428 4.660 -0.003 0.000 0.341 240 W C 0.267 176.723 176.519 -0.105 0.000 1.202 240 W CA -0.769 56.663 57.345 0.145 0.000 1.132 240 W CB 0.817 30.325 29.460 0.080 0.000 1.465 240 W HN 0.850 nan 8.180 nan 0.000 0.576 241 K N -0.515 119.824 120.400 -0.102 0.000 2.438 241 K HA 0.155 4.473 4.320 -0.003 0.000 0.206 241 K C -0.127 176.440 176.600 -0.056 0.000 1.081 241 K CA -0.054 56.014 56.287 -0.364 0.000 1.053 241 K CB 0.189 32.197 32.500 -0.820 0.000 0.908 241 K HN 0.496 nan 8.250 nan 0.000 0.556 242 D N 0.618 121.125 120.400 0.180 0.000 2.541 242 D HA 0.140 4.778 4.640 -0.003 0.000 0.276 242 D C -0.568 175.873 176.300 0.236 0.000 1.190 242 D CA -0.428 53.660 54.000 0.147 0.000 1.095 242 D CB -0.080 40.780 40.800 0.100 0.000 1.173 242 D HN -0.152 nan 8.370 nan 0.000 0.604 243 D N -0.590 119.881 120.400 0.118 0.000 2.304 243 D HA 0.305 4.943 4.640 -0.003 0.000 0.247 243 D C 0.119 176.419 176.300 -0.000 0.000 1.089 243 D CA -0.275 53.780 54.000 0.091 0.000 0.910 243 D CB 0.778 41.602 40.800 0.040 0.000 1.199 243 D HN 0.264 nan 8.370 nan 0.000 0.426 244 I N 2.011 122.588 120.570 0.011 0.000 2.648 244 I HA -0.048 4.120 4.170 -0.003 0.000 0.284 244 I C 0.572 176.624 176.117 -0.108 0.000 1.153 244 I CA -0.182 61.032 61.300 -0.145 0.000 1.426 244 I CB 0.428 38.404 38.000 -0.040 0.000 1.381 244 I HN -0.082 nan 8.210 nan 0.000 0.571 245 K N 7.825 128.134 120.400 -0.153 0.000 2.285 245 K HA 0.463 4.781 4.320 -0.003 0.000 0.286 245 K C -0.563 176.007 176.600 -0.051 0.000 1.072 245 K CA -0.103 56.133 56.287 -0.085 0.000 0.913 245 K CB 0.522 32.969 32.500 -0.088 0.000 1.067 245 K HN 0.429 nan 8.250 nan 0.000 0.479 246 I N 2.164 122.724 120.570 -0.016 0.000 2.355 246 I HA 0.071 4.239 4.170 -0.003 0.000 0.288 246 I C 0.068 176.204 176.117 0.031 0.000 0.999 246 I CA -0.672 60.635 61.300 0.011 0.000 1.163 246 I CB 1.365 39.380 38.000 0.024 0.000 1.316 246 I HN 0.355 nan 8.210 nan 0.000 0.454 247 D N 6.733 127.164 120.400 0.051 0.000 2.456 247 D HA 0.109 4.747 4.640 -0.003 0.000 0.219 247 D C 1.017 177.371 176.300 0.090 0.000 1.126 247 D CA -0.253 53.788 54.000 0.068 0.000 0.890 247 D CB 1.071 41.919 40.800 0.079 0.000 1.025 247 D HN 0.406 nan 8.370 nan 0.000 0.511 248 Q N 2.367 122.211 119.800 0.073 0.000 2.152 248 Q HA -0.185 4.153 4.340 -0.003 0.000 0.206 248 Q C 1.265 177.317 176.000 0.086 0.000 0.985 248 Q CA 1.123 56.976 55.803 0.084 0.000 0.863 248 Q CB 0.179 28.956 28.738 0.065 0.000 0.904 248 Q HN 0.678 nan 8.270 nan 0.000 0.422 249 E N 0.305 120.546 120.200 0.068 0.000 2.106 249 E HA -0.103 4.245 4.350 -0.003 0.000 0.192 249 E C 1.905 178.536 176.600 0.052 0.000 0.984 249 E CA 0.894 57.323 56.400 0.048 0.000 0.806 249 E CB 0.035 29.753 29.700 0.032 0.000 0.750 249 E HN 0.323 nan 8.360 nan 0.000 0.458 250 A N 0.856 123.752 122.820 0.127 0.000 1.933 250 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 250 A C 2.494 180.244 177.584 0.277 0.000 1.175 250 A CA 1.094 53.276 52.037 0.241 0.000 0.628 250 A CB -0.583 18.635 19.000 0.364 0.000 0.814 250 A HN 0.121 nan 8.150 nan 0.000 0.444 251 V N 0.313 120.368 119.914 0.235 0.000 2.332 251 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 251 V C 2.430 178.644 176.094 0.201 0.000 1.055 251 V CA 2.424 64.872 62.300 0.247 0.000 1.038 251 V CB -0.696 31.241 31.823 0.190 0.000 0.651 251 V HN 0.569 nan 8.190 nan 0.000 0.450 252 K N 0.282 120.751 120.400 0.115 0.000 2.097 252 K HA -0.110 4.208 4.320 -0.003 0.000 0.206 252 K C 2.274 178.846 176.600 -0.046 0.000 1.049 252 K CA 1.403 57.725 56.287 0.059 0.000 0.933 252 K CB -0.403 32.112 32.500 0.026 0.000 0.717 252 K HN 0.487 nan 8.250 nan 0.000 0.442 253 A N 0.601 123.304 122.820 -0.195 0.000 1.972 253 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 253 A C 1.777 179.104 177.584 -0.428 0.000 1.169 253 A CA 1.157 52.864 52.037 -0.549 0.000 0.635 253 A CB -0.573 17.601 19.000 -1.377 0.000 0.810 253 A HN 0.259 nan 8.150 nan 0.000 0.446 254 Y N -0.404 119.818 120.300 -0.130 0.000 2.153 254 Y HA -0.146 4.402 4.550 -0.003 0.000 0.289 254 Y C 2.618 178.511 175.900 -0.012 0.000 1.127 254 Y CA 1.535 59.563 58.100 -0.120 0.000 1.131 254 Y CB -0.603 37.706 38.460 -0.251 0.000 0.995 254 Y HN 0.073 nan 8.280 nan 0.000 0.505 255 V N -0.308 119.745 119.914 0.233 0.000 2.380 255 V HA -0.299 3.819 4.120 -0.003 0.000 0.251 255 V C 2.399 178.576 176.094 0.137 0.000 1.063 255 V CA 2.036 64.475 62.300 0.230 0.000 1.055 255 V CB -1.451 30.469 31.823 0.161 0.000 0.657 255 V HN 0.615 nan 8.190 nan 0.000 0.455 256 G N -1.335 107.496 108.800 0.052 0.000 2.534 256 G HA2 0.268 4.226 3.960 -0.003 0.000 0.217 256 G HA3 0.268 4.226 3.960 -0.003 0.000 0.217 256 G C 1.300 176.199 174.900 -0.002 0.000 1.128 256 G CA 0.881 45.986 45.100 0.008 0.000 0.784 256 G HN 1.005 nan 8.290 nan 0.000 0.542 257 G N -0.385 108.413 108.800 -0.004 0.000 2.213 257 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.226 257 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.226 257 G C 0.984 175.849 174.900 -0.058 0.000 0.992 257 G CA 0.728 45.828 45.100 -0.002 0.000 0.632 257 G HN 0.423 nan 8.290 nan 0.000 0.511 258 E N -0.736 119.367 120.200 -0.162 0.000 2.072 258 E HA 0.048 4.396 4.350 -0.003 0.000 0.191 258 E C 0.091 176.665 176.600 -0.045 0.000 0.985 258 E CA 0.559 56.849 56.400 -0.183 0.000 0.801 258 E CB -0.042 29.421 29.700 -0.395 0.000 0.750 258 E HN 0.340 nan 8.360 nan 0.000 0.452 259 F N 1.446 121.201 119.950 -0.325 0.000 2.404 259 F HA 0.340 4.865 4.527 -0.003 0.000 0.339 259 F C 0.475 176.047 175.800 -0.380 0.000 1.105 259 F CA -0.967 56.735 58.000 -0.496 0.000 1.087 259 F CB 1.032 39.372 39.000 -1.099 0.000 1.143 259 F HN -0.328 nan 8.300 nan 0.000 0.491 260 K N 5.017 125.417 120.400 0.001 0.000 2.205 260 K HA 0.279 4.597 4.320 -0.003 0.000 0.279 260 K C -2.373 174.305 176.600 0.130 0.000 1.027 260 K CA -1.587 54.733 56.287 0.056 0.000 0.932 260 K CB 0.575 33.113 32.500 0.064 0.000 1.032 260 K HN 0.293 nan 8.250 nan 0.000 0.466 261 P HA -0.130 nan 4.420 nan 0.000 0.269 261 P C -0.178 177.192 177.300 0.116 0.000 1.209 261 P CA 0.088 63.220 63.100 0.054 0.000 0.776 261 P CB 0.428 32.144 31.700 0.026 0.000 0.876 262 N N 2.078 120.824 118.700 0.077 0.000 2.710 262 N HA -0.303 4.436 4.740 -0.003 0.000 0.249 262 N C 0.529 176.095 175.510 0.093 0.000 1.059 262 N CA 1.145 54.254 53.050 0.099 0.000 0.720 262 N CB -1.482 37.116 38.487 0.185 0.000 0.983 262 N HN 0.694 nan 8.380 nan 0.000 0.544 263 A N -2.131 120.742 122.820 0.088 0.000 2.790 263 A HA -0.073 4.245 4.320 -0.003 0.000 0.277 263 A C 1.745 179.353 177.584 0.040 0.000 1.435 263 A CA 2.102 54.165 52.037 0.044 0.000 0.877 263 A CB -1.846 17.164 19.000 0.017 0.000 1.007 263 A HN 2.033 nan 8.150 nan 0.000 0.613 264 G N -3.418 105.426 108.800 0.074 0.000 2.141 264 G HA2 0.157 4.115 3.960 -0.003 0.000 0.231 264 G HA3 0.157 4.115 3.960 -0.003 0.000 0.231 264 G C 1.273 176.213 174.900 0.066 0.000 0.984 264 G CA 1.145 46.291 45.100 0.077 0.000 0.660 264 G HN 2.239 nan 8.290 nan 0.000 0.525 265 A N -0.460 122.381 122.820 0.035 0.000 2.067 265 A HA 0.214 4.532 4.320 -0.003 0.000 0.219 265 A C 1.457 178.925 177.584 -0.194 0.000 1.158 265 A CA 2.013 53.990 52.037 -0.100 0.000 0.661 265 A CB -0.332 18.552 19.000 -0.194 0.000 0.801 265 A HN 0.756 nan 8.150 nan 0.000 0.452 266 H N -1.539 117.594 119.070 0.104 0.000 2.486 266 H HA 0.524 5.079 4.556 -0.003 0.000 0.284 266 H C 1.656 177.134 175.328 0.249 0.000 1.103 266 H CA 0.269 56.429 56.048 0.187 0.000 1.089 266 H CB 0.214 30.042 29.762 0.109 0.000 1.603 266 H HN 0.422 nan 8.280 nan 0.000 0.557 267 A N 0.513 123.468 122.820 0.225 0.000 2.019 267 A HA -0.055 4.263 4.320 -0.003 0.000 0.219 267 A C 2.457 180.136 177.584 0.158 0.000 1.164 267 A CA 1.366 53.512 52.037 0.182 0.000 0.644 267 A CB -0.712 18.359 19.000 0.118 0.000 0.805 267 A HN 0.524 nan 8.150 nan 0.000 0.449 268 G N -1.261 107.630 108.800 0.153 0.000 2.848 268 G HA2 0.229 4.188 3.960 -0.003 0.000 0.208 268 G HA3 0.229 4.188 3.960 -0.003 0.000 0.208 268 G C 0.612 175.562 174.900 0.084 0.000 1.152 268 G CA 0.332 45.495 45.100 0.105 0.000 0.789 268 G HN 0.531 nan 8.290 nan 0.000 0.531 269 R N -0.240 120.330 120.500 0.117 0.000 2.698 269 R HA 0.283 4.621 4.340 -0.003 0.000 0.275 269 R C -2.005 174.250 176.300 -0.076 0.000 1.001 269 R CA -0.785 55.294 56.100 -0.036 0.000 0.896 269 R CB 1.434 31.661 30.300 -0.120 0.000 1.218 269 R HN -0.033 nan 8.270 nan 0.000 0.462 270 D N 3.195 123.487 120.400 -0.180 0.000 2.374 270 D HA 0.081 4.719 4.640 -0.003 0.000 0.240 270 D C -0.344 175.835 176.300 -0.201 0.000 1.229 270 D CA -0.181 53.760 54.000 -0.100 0.000 0.895 270 D CB 0.327 41.085 40.800 -0.071 0.000 1.046 270 D HN 0.485 nan 8.370 nan 0.000 0.498 271 W N 3.458 124.786 121.300 0.046 0.000 3.316 271 W HA 0.370 5.027 4.660 -0.004 0.000 0.327 271 W C 1.404 177.938 176.519 0.025 0.000 1.232 271 W CA 0.195 57.558 57.345 0.030 0.000 1.805 271 W CB 0.133 29.602 29.460 0.015 0.000 1.090 271 W HN 0.675 nan 8.180 nan 0.000 0.654 272 G N 1.393 110.297 108.800 0.174 0.000 2.710 272 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.668 272 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.668 272 G C -0.245 174.741 174.900 0.144 0.000 1.320 272 G CA -0.687 44.491 45.100 0.129 0.000 0.860 272 G HN 0.205 nan 8.290 nan 0.000 0.538 273 K N -1.133 119.334 120.400 0.111 0.000 2.107 273 K HA 0.721 5.039 4.320 -0.003 0.000 0.251 273 K C 0.255 176.943 176.600 0.146 0.000 1.012 273 K CA -0.727 55.643 56.287 0.137 0.000 0.920 273 K CB 0.859 33.425 32.500 0.110 0.000 1.033 273 K HN 0.861 nan 8.250 nan 0.000 0.478 274 F N 1.958 121.942 119.950 0.057 0.000 2.538 274 F HA 0.078 4.604 4.527 -0.002 0.000 0.371 274 F C -0.231 175.576 175.800 0.011 0.000 1.087 274 F CA 0.145 58.169 58.000 0.040 0.000 1.250 274 F CB 0.604 39.646 39.000 0.071 0.000 1.110 274 F HN 0.667 nan 8.300 nan 0.000 0.570 275 D N 7.372 127.320 120.400 -0.755 0.000 2.438 275 D HA 0.074 4.712 4.640 -0.003 0.000 0.257 275 D C 1.196 176.947 176.300 -0.915 0.000 1.148 275 D CA -0.254 53.388 54.000 -0.596 0.000 0.902 275 D CB 0.421 41.049 40.800 -0.286 0.000 1.062 275 D HN 0.792 nan 8.370 nan 0.000 0.518 276 I N 2.325 122.287 120.570 -1.014 0.000 2.300 276 I HA -0.310 3.858 4.170 -0.003 0.000 0.252 276 I C 1.766 177.655 176.117 -0.380 0.000 1.119 276 I CA 1.503 62.399 61.300 -0.673 0.000 1.384 276 I CB 0.404 38.160 38.000 -0.407 0.000 1.062 276 I HN 0.327 nan 8.210 nan 0.000 0.426 277 E N 0.956 120.972 120.200 -0.307 0.000 2.046 277 E HA -0.157 4.191 4.350 -0.003 0.000 0.190 277 E C 1.987 178.506 176.600 -0.134 0.000 0.982 277 E CA 1.672 57.980 56.400 -0.152 0.000 0.800 277 E CB -0.231 29.421 29.700 -0.080 0.000 0.756 277 E HN 0.539 nan 8.360 nan 0.000 0.449 278 A N 0.405 123.119 122.820 -0.176 0.000 1.970 278 A HA -0.077 4.242 4.320 -0.003 0.000 0.216 278 A C 1.761 179.267 177.584 -0.130 0.000 1.170 278 A CA 1.403 53.359 52.037 -0.135 0.000 0.645 278 A CB -0.293 18.631 19.000 -0.127 0.000 0.816 278 A HN 0.325 nan 8.150 nan 0.000 0.447 279 E N -1.144 118.942 120.200 -0.190 0.000 2.472 279 E HA 0.169 4.517 4.350 -0.003 0.000 0.196 279 E C 0.866 177.519 176.600 0.089 0.000 1.033 279 E CA 0.454 56.808 56.400 -0.078 0.000 0.886 279 E CB 0.550 30.189 29.700 -0.102 0.000 0.944 279 E HN 0.419 nan 8.360 nan 0.000 0.492 280 V N -0.643 119.286 119.914 0.024 0.000 3.914 280 V HA -0.072 4.046 4.120 -0.003 0.000 0.187 280 V C 1.907 178.044 176.094 0.071 0.000 1.258 280 V CA 0.077 62.436 62.300 0.097 0.000 1.298 280 V CB -0.001 31.836 31.823 0.024 0.000 1.453 280 V HN -0.034 nan 8.190 nan 0.000 0.553 281 V N 1.689 121.608 119.914 0.009 0.000 2.324 281 V HA -0.202 3.916 4.120 -0.003 0.000 0.250 281 V C 2.462 178.562 176.094 0.010 0.000 1.060 281 V CA 2.613 64.924 62.300 0.019 0.000 1.042 281 V CB -1.269 30.567 31.823 0.021 0.000 0.650 281 V HN 0.658 nan 8.190 nan 0.000 0.450 282 G N -1.230 107.562 108.800 -0.013 0.000 2.744 282 G HA2 0.002 3.961 3.960 -0.003 0.000 0.211 282 G HA3 0.002 3.961 3.960 -0.003 0.000 0.211 282 G C 1.337 176.214 174.900 -0.039 0.000 1.143 282 G CA 0.161 45.246 45.100 -0.025 0.000 0.788 282 G HN 0.496 nan 8.290 nan 0.000 0.534 283 L N 0.042 121.244 121.223 -0.035 0.000 2.590 283 L HA 0.246 4.584 4.340 -0.003 0.000 0.227 283 L C 1.271 178.082 176.870 -0.098 0.000 1.099 283 L CA -0.594 54.179 54.840 -0.112 0.000 0.872 283 L CB 0.252 42.172 42.059 -0.233 0.000 1.088 283 L HN 0.174 nan 8.230 nan 0.000 0.479 284 C N 2.689 121.989 119.300 -0.000 0.000 2.517 284 C HA 0.040 4.498 4.460 -0.003 0.000 0.403 284 C C -0.257 174.721 174.990 -0.020 0.000 1.467 284 C CA -1.129 57.901 59.018 0.021 0.000 1.542 284 C CB 0.401 28.165 27.740 0.041 0.000 2.482 284 C HN 0.201 nan 8.230 nan 0.000 0.610 285 P HA -0.110 nan 4.420 nan 0.000 0.216 285 P C 1.451 178.734 177.300 -0.029 0.000 1.150 285 P CA 2.568 65.644 63.100 -0.039 0.000 0.843 285 P CB -0.029 31.648 31.700 -0.039 0.000 0.787 286 T N -6.186 108.357 114.554 -0.018 0.000 3.040 286 T HA 0.329 4.677 4.350 -0.003 0.000 0.250 286 T C 1.419 176.113 174.700 -0.010 0.000 1.058 286 T CA 0.338 62.428 62.100 -0.017 0.000 0.988 286 T CB -0.797 68.061 68.868 -0.017 0.000 0.993 286 T HN 0.210 nan 8.240 nan 0.000 0.519 287 G N 1.437 110.235 108.800 -0.005 0.000 2.305 287 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.287 287 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.287 287 G C 0.913 175.818 174.900 0.007 0.000 1.036 287 G CA 0.394 45.494 45.100 0.001 0.000 0.887 287 G HN 1.263 nan 8.290 nan 0.000 0.505 288 C N -1.739 117.568 119.300 0.012 0.000 2.697 288 C HA 0.744 5.202 4.460 -0.003 0.000 0.267 288 C C 1.373 176.379 174.990 0.027 0.000 1.278 288 C CA -0.549 58.479 59.018 0.016 0.000 1.708 288 C CB -0.862 26.886 27.740 0.014 0.000 1.860 288 C HN 0.485 nan 8.230 nan 0.000 0.589 289 M N 1.866 121.486 119.600 0.033 0.000 2.409 289 M HA 0.441 4.919 4.480 -0.003 0.000 0.329 289 M C -0.328 176.003 176.300 0.052 0.000 1.180 289 M CA 0.671 55.999 55.300 0.046 0.000 1.053 289 M CB 1.723 34.354 32.600 0.051 0.000 1.586 289 M HN 0.172 nan 8.290 nan 0.000 0.461 290 T N 0.905 115.501 114.554 0.070 0.000 2.952 290 T HA 0.398 4.746 4.350 -0.003 0.000 0.305 290 T C -1.922 172.865 174.700 0.145 0.000 1.064 290 T CA -0.597 61.551 62.100 0.080 0.000 1.008 290 T CB 1.391 70.285 68.868 0.044 0.000 1.078 290 T HN 0.555 nan 8.240 nan 0.000 0.459 291 Y N 2.044 122.349 120.300 0.008 0.000 2.363 291 Y HA 0.541 5.089 4.550 -0.004 0.000 0.325 291 Y C -0.507 175.398 175.900 0.008 0.000 0.984 291 Y CA -0.508 57.599 58.100 0.012 0.000 1.248 291 Y CB 0.821 39.289 38.460 0.014 0.000 1.116 291 Y HN 0.606 nan 8.280 nan 0.000 0.470 292 E N 3.272 123.265 120.200 -0.344 0.000 2.234 292 E HA 0.345 4.693 4.350 -0.003 0.000 0.266 292 E C -0.426 175.964 176.600 -0.351 0.000 0.877 292 E CA -0.804 55.431 56.400 -0.275 0.000 0.758 292 E CB 1.857 31.483 29.700 -0.124 0.000 1.170 292 E HN 0.687 nan 8.360 nan 0.000 0.415 293 S N 1.953 117.479 115.700 -0.291 0.000 3.631 293 S HA -0.210 4.258 4.470 -0.003 0.000 0.366 293 S C 0.957 175.403 174.600 -0.257 0.000 0.993 293 S CA 0.692 58.765 58.200 -0.211 0.000 1.167 293 S CB -1.391 61.732 63.200 -0.127 0.000 0.909 293 S HN 1.160 nan 8.310 nan 0.000 0.478 294 G N -0.225 108.306 108.800 -0.449 0.000 2.258 294 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.274 294 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.274 294 G C -0.033 174.752 174.900 -0.191 0.000 1.021 294 G CA 0.583 45.520 45.100 -0.273 0.000 0.798 294 G HN 0.964 nan 8.290 nan 0.000 0.507 295 T N 0.204 114.534 114.554 -0.373 0.000 2.847 295 T HA 0.509 4.857 4.350 -0.003 0.000 0.291 295 T C -0.308 174.378 174.700 -0.024 0.000 0.998 295 T CA -0.561 61.474 62.100 -0.108 0.000 0.967 295 T CB 1.973 70.788 68.868 -0.087 0.000 0.954 295 T HN 0.490 nan 8.240 nan 0.000 0.441 296 L N 4.479 125.802 121.223 0.167 0.000 2.305 296 L HA 0.714 5.052 4.340 -0.003 0.000 0.281 296 L C 0.126 177.057 176.870 0.101 0.000 1.085 296 L CA 0.320 55.289 54.840 0.215 0.000 0.813 296 L CB 0.654 42.849 42.059 0.227 0.000 1.157 296 L HN 0.756 nan 8.230 nan 0.000 0.436 297 S N 4.850 120.599 115.700 0.081 0.000 2.595 297 S HA 0.795 5.263 4.470 -0.003 0.000 0.281 297 S C -0.717 173.913 174.600 0.050 0.000 1.117 297 S CA -0.844 57.387 58.200 0.053 0.000 0.873 297 S CB 1.437 64.657 63.200 0.032 0.000 1.108 297 S HN 0.485 nan 8.310 nan 0.000 0.477 298 I N 1.581 122.175 120.570 0.040 0.000 2.478 298 I HA 0.284 4.452 4.170 -0.003 0.000 0.287 298 I C -1.088 175.050 176.117 0.035 0.000 1.042 298 I CA -0.524 60.801 61.300 0.041 0.000 1.067 298 I CB 1.979 40.009 38.000 0.049 0.000 1.233 298 I HN 0.726 nan 8.210 nan 0.000 0.431 299 D N 5.917 126.334 120.400 0.029 0.000 2.545 299 D HA 0.049 4.687 4.640 -0.003 0.000 0.227 299 D C 1.083 177.397 176.300 0.023 0.000 1.150 299 D CA 0.264 54.276 54.000 0.020 0.000 1.046 299 D CB 0.140 40.947 40.800 0.012 0.000 1.098 299 D HN 0.345 nan 8.370 nan 0.000 0.502 300 N N 2.299 121.019 118.700 0.034 0.000 2.184 300 N HA -0.226 4.512 4.740 -0.003 0.000 0.190 300 N C 1.514 177.032 175.510 0.013 0.000 1.011 300 N CA 0.693 53.770 53.050 0.045 0.000 0.867 300 N CB 0.041 38.569 38.487 0.069 0.000 0.993 300 N HN 0.504 nan 8.380 nan 0.000 0.433 301 K N 0.974 121.374 120.400 -0.000 0.000 2.152 301 K HA -0.059 4.259 4.320 -0.003 0.000 0.206 301 K C 0.674 177.258 176.600 -0.028 0.000 1.048 301 K CA 1.047 57.322 56.287 -0.020 0.000 0.933 301 K CB 0.122 32.612 32.500 -0.017 0.000 0.721 301 K HN 0.113 nan 8.250 nan 0.000 0.447 302 N N 0.315 119.005 118.700 -0.017 0.000 2.238 302 N HA 0.009 4.747 4.740 -0.003 0.000 0.222 302 N C -0.764 174.734 175.510 -0.019 0.000 1.133 302 N CA -0.032 53.005 53.050 -0.021 0.000 0.854 302 N CB 0.324 38.803 38.487 -0.014 0.000 1.041 302 N HN 0.157 nan 8.380 nan 0.000 0.510 303 C N 1.599 120.890 119.300 -0.016 0.000 2.369 303 C HA 0.344 4.802 4.460 -0.003 0.000 0.358 303 C C 1.891 176.845 174.990 -0.061 0.000 1.274 303 C CA -0.273 58.740 59.018 -0.008 0.000 1.935 303 C CB -0.298 27.468 27.740 0.043 0.000 2.431 303 C HN 0.471 nan 8.230 nan 0.000 0.545 304 T N 1.738 116.252 114.554 -0.066 0.000 3.122 304 T HA 0.234 4.582 4.350 -0.003 0.000 0.250 304 T C 0.723 175.326 174.700 -0.162 0.000 1.067 304 T CA -0.331 61.703 62.100 -0.110 0.000 0.966 304 T CB -0.446 68.374 68.868 -0.081 0.000 1.002 304 T HN 0.924 nan 8.240 nan 0.000 0.542 305 R N -0.048 120.361 120.500 -0.152 0.000 3.416 305 R HA -0.188 4.150 4.340 -0.003 0.000 0.263 305 R C 1.506 177.735 176.300 -0.118 0.000 1.053 305 R CA 0.418 56.384 56.100 -0.224 0.000 0.705 305 R CB -2.936 26.894 30.300 -0.782 0.000 1.124 305 R HN 0.825 nan 8.270 nan 0.000 0.444 306 C N -1.751 117.532 119.300 -0.029 0.000 2.472 306 C HA 0.118 4.577 4.460 -0.003 0.000 0.278 306 C C 1.596 176.603 174.990 0.029 0.000 1.447 306 C CA 0.351 59.364 59.018 -0.007 0.000 1.773 306 C CB 0.017 27.760 27.740 0.004 0.000 1.793 306 C HN 0.745 nan 8.230 nan 0.000 0.544 307 M N -0.728 118.909 119.600 0.061 0.000 2.990 307 M HA -0.209 4.269 4.480 -0.003 0.000 0.206 307 M C 1.046 177.326 176.300 -0.032 0.000 0.594 307 M CA 1.687 56.992 55.300 0.009 0.000 0.787 307 M CB -2.936 29.634 32.600 -0.049 0.000 2.812 307 M HN 0.837 nan 8.290 nan 0.000 0.300 308 H N 0.621 119.666 119.070 -0.042 0.000 2.290 308 H HA -0.186 4.369 4.556 -0.003 0.000 0.298 308 H C 2.093 177.389 175.328 -0.054 0.000 1.087 308 H CA 3.081 59.103 56.048 -0.043 0.000 1.291 308 H CB 0.230 29.974 29.762 -0.030 0.000 1.369 308 H HN 0.812 nan 8.280 nan 0.000 0.492 309 C N 0.324 119.500 119.300 -0.206 0.000 2.429 309 C HA -0.047 4.411 4.460 -0.003 0.000 0.277 309 C C 2.858 177.696 174.990 -0.254 0.000 1.262 309 C CA 0.614 59.481 59.018 -0.251 0.000 1.733 309 C CB -1.421 26.269 27.740 -0.084 0.000 2.010 309 C HN 0.517 nan 8.230 nan 0.000 0.483 310 I N 2.332 122.773 120.570 -0.215 0.000 2.226 310 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 310 I C 2.588 178.536 176.117 -0.282 0.000 1.100 310 I CA 2.202 63.342 61.300 -0.267 0.000 1.374 310 I CB -0.763 37.009 38.000 -0.381 0.000 1.057 310 I HN 0.501 nan 8.210 nan 0.000 0.413 311 N N -0.219 118.293 118.700 -0.313 0.000 2.223 311 N HA -0.150 4.588 4.740 -0.003 0.000 0.185 311 N C 1.540 177.008 175.510 -0.070 0.000 1.016 311 N CA 1.705 54.674 53.050 -0.135 0.000 0.863 311 N CB -0.017 38.418 38.487 -0.087 0.000 0.983 311 N HN 0.340 nan 8.380 nan 0.000 0.429 312 T N 0.147 114.565 114.554 -0.227 0.000 3.014 312 T HA 0.141 4.489 4.350 -0.003 0.000 0.263 312 T C 0.893 175.425 174.700 -0.280 0.000 1.078 312 T CA 0.811 62.777 62.100 -0.224 0.000 1.135 312 T CB 0.231 68.883 68.868 -0.359 0.000 0.895 312 T HN 0.149 nan 8.240 nan 0.000 0.480 313 M N 0.811 120.208 119.600 -0.339 0.000 2.952 313 M HA 0.269 4.747 4.480 -0.003 0.000 0.259 313 M C -2.347 173.874 176.300 -0.133 0.000 1.306 313 M CA -1.686 53.271 55.300 -0.572 0.000 0.626 313 M CB 1.885 33.971 32.600 -0.857 0.000 1.423 313 M HN -0.126 nan 8.290 nan 0.000 0.459 314 P HA -0.106 nan 4.420 nan 0.000 0.220 314 P C 0.903 178.260 177.300 0.095 0.000 1.144 314 P CA 1.317 64.507 63.100 0.150 0.000 0.800 314 P CB 0.079 31.894 31.700 0.192 0.000 0.772 315 R N -1.593 118.977 120.500 0.116 0.000 2.280 315 R HA 0.297 4.635 4.340 -0.003 0.000 0.195 315 R C 1.839 178.224 176.300 0.143 0.000 0.935 315 R CA 0.751 56.867 56.100 0.026 0.000 1.033 315 R CB -0.012 30.125 30.300 -0.272 0.000 0.964 315 R HN 0.146 nan 8.270 nan 0.000 0.489 316 A N 0.271 123.226 122.820 0.225 0.000 2.108 316 A HA 0.295 4.613 4.320 -0.003 0.000 0.206 316 A C 0.545 178.166 177.584 0.062 0.000 1.212 316 A CA 0.057 52.207 52.037 0.188 0.000 0.843 316 A CB 0.598 19.759 19.000 0.269 0.000 0.902 316 A HN 0.037 nan 8.150 nan 0.000 0.477 317 L N 1.181 122.405 121.223 0.002 0.000 2.325 317 L HA 0.452 4.790 4.340 -0.003 0.000 0.281 317 L C -0.736 176.087 176.870 -0.078 0.000 1.004 317 L CA -0.458 54.351 54.840 -0.052 0.000 0.823 317 L CB 1.822 43.829 42.059 -0.087 0.000 1.236 317 L HN 0.112 nan 8.230 nan 0.000 0.415 318 K N 3.444 123.773 120.400 -0.119 0.000 2.281 318 K HA 0.604 4.922 4.320 -0.003 0.000 0.242 318 K C -0.265 176.108 176.600 -0.378 0.000 0.971 318 K CA -0.917 55.273 56.287 -0.160 0.000 0.834 318 K CB 2.820 35.260 32.500 -0.101 0.000 1.181 318 K HN 0.512 nan 8.250 nan 0.000 0.435 319 I N -1.257 119.028 120.570 -0.475 0.000 3.112 319 I HA 0.169 4.337 4.170 -0.003 0.000 0.284 319 I C 0.727 176.362 176.117 -0.803 0.000 1.227 319 I CA -0.331 60.370 61.300 -0.997 0.000 1.369 319 I CB 0.178 37.821 38.000 -0.595 0.000 1.376 319 I HN 0.587 nan 8.210 nan 0.000 0.608 320 G N 2.130 110.217 108.800 -1.187 0.000 2.683 320 G HA2 0.072 4.030 3.960 -0.003 0.000 0.260 320 G HA3 0.072 4.030 3.960 -0.003 0.000 0.260 320 G C 0.134 174.971 174.900 -0.104 0.000 1.238 320 G CA -0.236 44.592 45.100 -0.453 0.000 0.934 320 G HN 0.871 nan 8.290 nan 0.000 0.534 321 D N -0.856 119.545 120.400 0.001 0.000 2.392 321 D HA 0.034 4.672 4.640 -0.003 0.000 0.206 321 D C 0.569 176.941 176.300 0.120 0.000 1.046 321 D CA 0.401 54.430 54.000 0.049 0.000 0.865 321 D CB 0.518 41.332 40.800 0.024 0.000 0.969 321 D HN 0.495 nan 8.370 nan 0.000 0.509 322 E N 1.716 122.016 120.200 0.166 0.000 1.932 322 E HA 0.194 4.542 4.350 -0.003 0.000 0.259 322 E C -0.112 176.705 176.600 0.362 0.000 1.099 322 E CA -0.136 56.391 56.400 0.212 0.000 0.970 322 E CB 0.656 30.447 29.700 0.152 0.000 1.143 322 E HN 0.042 nan 8.360 nan 0.000 0.441 323 R N 0.750 121.460 120.500 0.350 0.000 2.549 323 R HA 0.720 5.058 4.340 -0.003 0.000 0.267 323 R C 0.491 176.997 176.300 0.343 0.000 1.045 323 R CA -0.466 55.886 56.100 0.420 0.000 1.115 323 R CB 1.449 31.938 30.300 0.315 0.000 1.121 323 R HN 0.450 nan 8.270 nan 0.000 0.543 324 G N -0.858 108.073 108.800 0.219 0.000 2.474 324 G HA2 0.565 4.523 3.960 -0.003 0.000 0.234 324 G HA3 0.565 4.523 3.960 -0.003 0.000 0.234 324 G C -1.926 172.846 174.900 -0.213 0.000 1.204 324 G CA 0.005 44.917 45.100 -0.312 0.000 0.939 324 G HN 0.738 nan 8.290 nan 0.000 0.491 325 A N -1.265 121.285 122.820 -0.451 0.000 2.599 325 A HA 0.874 5.192 4.320 -0.003 0.000 0.290 325 A C -0.654 176.816 177.584 -0.190 0.000 1.101 325 A CA 0.037 51.945 52.037 -0.215 0.000 0.674 325 A CB 1.181 19.968 19.000 -0.355 0.000 1.277 325 A HN 1.421 nan 8.150 nan 0.000 0.419 326 S N -0.181 115.466 115.700 -0.088 0.000 2.549 326 S HA 0.708 5.176 4.470 -0.003 0.000 0.297 326 S C -0.611 173.898 174.600 -0.152 0.000 1.115 326 S CA -0.310 57.841 58.200 -0.083 0.000 1.059 326 S CB 0.961 64.136 63.200 -0.042 0.000 1.046 326 S HN 0.478 nan 8.310 nan 0.000 0.506 327 I N 3.029 123.488 120.570 -0.186 0.000 2.355 327 I HA 0.348 4.516 4.170 -0.003 0.000 0.288 327 I C -1.397 174.551 176.117 -0.281 0.000 0.999 327 I CA -0.564 60.531 61.300 -0.341 0.000 1.163 327 I CB 1.065 38.819 38.000 -0.411 0.000 1.316 327 I HN 0.302 nan 8.210 nan 0.000 0.454 328 L N 7.881 128.924 121.223 -0.299 0.000 2.322 328 L HA 0.680 5.018 4.340 -0.003 0.000 0.281 328 L C -0.184 176.541 176.870 -0.241 0.000 1.014 328 L CA -0.716 54.010 54.840 -0.189 0.000 0.815 328 L CB 1.795 43.779 42.059 -0.125 0.000 1.247 328 L HN 0.360 nan 8.230 nan 0.000 0.421 329 V N -0.882 118.947 119.914 -0.141 0.000 3.001 329 V HA 1.011 5.129 4.120 -0.003 0.000 0.314 329 V C 0.555 176.610 176.094 -0.066 0.000 1.099 329 V CA 0.082 62.309 62.300 -0.122 0.000 0.989 329 V CB 1.421 33.203 31.823 -0.068 0.000 1.040 329 V HN 0.916 nan 8.190 nan 0.000 0.434 330 G N 0.750 109.483 108.800 -0.111 0.000 2.195 330 G HA2 0.047 4.005 3.960 -0.003 0.000 0.224 330 G HA3 0.047 4.005 3.960 -0.003 0.000 0.224 330 G C 0.578 175.414 174.900 -0.107 0.000 0.990 330 G CA 0.032 45.075 45.100 -0.095 0.000 0.639 330 G HN 2.230 nan 8.290 nan 0.000 0.514 331 A N 0.413 123.160 122.820 -0.123 0.000 2.520 331 A HA 0.587 4.905 4.320 -0.003 0.000 0.235 331 A C 0.608 178.119 177.584 -0.122 0.000 1.065 331 A CA 1.584 53.558 52.037 -0.106 0.000 0.764 331 A CB 0.119 19.055 19.000 -0.106 0.000 1.002 331 A HN 1.796 nan 8.150 nan 0.000 0.502 332 K N 0.089 120.438 120.400 -0.085 0.000 2.660 332 K HA 0.631 4.950 4.320 -0.003 0.000 0.285 332 K C -0.566 176.007 176.600 -0.046 0.000 0.997 332 K CA -0.354 55.885 56.287 -0.080 0.000 0.861 332 K CB 0.797 33.255 32.500 -0.071 0.000 1.469 332 K HN 1.142 nan 8.250 nan 0.000 0.395 333 A N 1.526 124.323 122.820 -0.039 0.000 2.310 333 A HA 0.400 4.718 4.320 -0.003 0.000 0.260 333 A C -1.650 175.935 177.584 0.002 0.000 1.112 333 A CA -1.155 50.871 52.037 -0.019 0.000 0.804 333 A CB -0.603 18.386 19.000 -0.018 0.000 1.081 333 A HN 0.687 nan 8.150 nan 0.000 0.499 334 P HA -0.120 nan 4.420 nan 0.000 0.214 334 P C 0.345 177.664 177.300 0.031 0.000 1.169 334 P CA 1.099 64.208 63.100 0.016 0.000 0.908 334 P CB -0.241 31.467 31.700 0.013 0.000 0.791 335 V N 0.251 120.190 119.914 0.041 0.000 2.694 335 V HA -0.113 4.005 4.120 -0.003 0.000 0.306 335 V C 1.853 177.995 176.094 0.081 0.000 1.054 335 V CA 0.434 62.768 62.300 0.056 0.000 1.161 335 V CB 0.229 32.091 31.823 0.066 0.000 0.916 335 V HN -0.018 nan 8.190 nan 0.000 0.490 336 L N 3.083 124.350 121.223 0.074 0.000 2.127 336 L HA 0.054 4.392 4.340 -0.003 0.000 0.203 336 L C 1.761 178.653 176.870 0.037 0.000 1.080 336 L CA 1.693 56.561 54.840 0.047 0.000 0.768 336 L CB -0.212 41.870 42.059 0.038 0.000 0.924 336 L HN 0.735 nan 8.230 nan 0.000 0.444 337 D N -0.334 120.091 120.400 0.040 0.000 2.349 337 D HA 0.309 4.947 4.640 -0.003 0.000 0.214 337 D C 0.659 176.976 176.300 0.028 0.000 1.063 337 D CA 0.910 54.930 54.000 0.033 0.000 0.847 337 D CB 0.566 41.388 40.800 0.037 0.000 0.933 337 D HN 0.328 nan 8.370 nan 0.000 0.513 338 G N 0.621 109.437 108.800 0.027 0.000 2.465 338 G HA2 0.221 4.179 3.960 -0.003 0.000 0.681 338 G HA3 0.221 4.179 3.960 -0.003 0.000 0.681 338 G C -0.516 174.393 174.900 0.014 0.000 1.340 338 G CA -0.574 44.538 45.100 0.019 0.000 0.884 338 G HN 0.255 nan 8.290 nan 0.000 0.650 339 A N 0.774 123.598 122.820 0.006 0.000 2.425 339 A HA 0.679 4.997 4.320 -0.003 0.000 0.242 339 A C 0.561 178.142 177.584 -0.006 0.000 1.077 339 A CA 0.663 52.698 52.037 -0.003 0.000 0.781 339 A CB 0.473 19.468 19.000 -0.007 0.000 1.020 339 A HN 0.903 nan 8.150 nan 0.000 0.494 340 Q N 0.394 120.185 119.800 -0.016 0.000 2.379 340 Q HA 0.575 4.913 4.340 -0.003 0.000 0.278 340 Q C -1.083 174.897 176.000 -0.033 0.000 1.068 340 Q CA -0.443 55.349 55.803 -0.019 0.000 0.816 340 Q CB 2.416 31.145 28.738 -0.016 0.000 1.387 340 Q HN 0.825 nan 8.270 nan 0.000 0.413 341 M N 0.244 119.825 119.600 -0.032 0.000 2.654 341 M HA 0.508 4.986 4.480 -0.003 0.000 0.310 341 M C 0.444 176.717 176.300 -0.045 0.000 1.211 341 M CA -0.752 54.523 55.300 -0.041 0.000 0.947 341 M CB 1.525 34.103 32.600 -0.036 0.000 1.647 341 M HN 0.799 nan 8.290 nan 0.000 0.481 342 G N 1.000 109.764 108.800 -0.059 0.000 2.380 342 G HA2 0.257 4.215 3.960 -0.003 0.000 0.242 342 G HA3 0.257 4.215 3.960 -0.003 0.000 0.242 342 G C -0.695 174.184 174.900 -0.035 0.000 1.298 342 G CA -0.275 44.787 45.100 -0.064 0.000 0.878 342 G HN 0.621 nan 8.290 nan 0.000 0.542 343 S N 0.644 116.346 115.700 0.003 0.000 2.489 343 S HA 0.275 4.744 4.470 -0.003 0.000 0.291 343 S C 0.038 174.687 174.600 0.081 0.000 1.151 343 S CA -0.602 57.623 58.200 0.043 0.000 1.082 343 S CB 1.564 64.828 63.200 0.106 0.000 1.019 343 S HN 0.589 nan 8.310 nan 0.000 0.492 344 L N 3.972 125.236 121.223 0.067 0.000 2.584 344 L HA 0.124 4.463 4.340 -0.003 0.000 0.272 344 L C 0.454 177.491 176.870 0.278 0.000 1.195 344 L CA 0.536 55.434 54.840 0.097 0.000 0.920 344 L CB 0.273 42.363 42.059 0.052 0.000 1.173 344 L HN 0.765 nan 8.230 nan 0.000 0.489 345 L N 6.207 127.533 121.223 0.173 0.000 2.519 345 L HA 0.430 4.768 4.340 -0.003 0.000 0.194 345 L C 0.094 177.090 176.870 0.210 0.000 1.072 345 L CA 0.775 55.730 54.840 0.191 0.000 0.845 345 L CB 0.315 42.358 42.059 -0.026 0.000 1.138 345 L HN 0.439 nan 8.230 nan 0.000 0.487 346 I N 1.438 122.042 120.570 0.056 0.000 2.405 346 I HA 0.303 4.471 4.170 -0.003 0.000 0.280 346 I C -1.763 174.357 176.117 0.004 0.000 1.027 346 I CA -1.986 59.332 61.300 0.031 0.000 1.161 346 I CB 0.723 38.706 38.000 -0.030 0.000 1.300 346 I HN 0.001 nan 8.210 nan 0.000 0.463 347 P HA -0.138 nan 4.420 nan 0.000 0.215 347 P C -0.067 177.303 177.300 0.117 0.000 1.157 347 P CA 1.558 64.669 63.100 0.018 0.000 0.874 347 P CB 0.254 31.937 31.700 -0.027 0.000 0.790 348 F N -0.991 118.914 119.950 -0.074 0.000 2.573 348 F HA 0.610 5.135 4.527 -0.003 0.000 0.316 348 F C -1.055 174.716 175.800 -0.048 0.000 1.148 348 F CA -1.197 56.764 58.000 -0.065 0.000 0.940 348 F CB 1.270 40.232 39.000 -0.062 0.000 1.214 348 F HN -0.318 nan 8.300 nan 0.000 0.448 349 I N 3.860 124.074 120.570 -0.594 0.000 2.913 349 I HA 0.745 4.914 4.170 -0.003 0.000 0.302 349 I C -0.832 174.954 176.117 -0.552 0.000 1.246 349 I CA -0.891 60.159 61.300 -0.417 0.000 1.010 349 I CB 1.999 39.867 38.000 -0.220 0.000 1.259 349 I HN 0.781 nan 8.210 nan 0.000 0.434 350 A N 4.344 126.970 122.820 -0.322 0.000 2.466 350 A HA 0.595 4.913 4.320 -0.003 0.000 0.238 350 A C 0.263 177.738 177.584 -0.182 0.000 1.074 350 A CA 0.510 52.407 52.037 -0.234 0.000 0.774 350 A CB 0.420 19.355 19.000 -0.109 0.000 1.015 350 A HN 1.086 nan 8.150 nan 0.000 0.498 351 A N 1.715 124.466 122.820 -0.116 0.000 2.676 351 A HA 0.454 4.772 4.320 -0.003 0.000 0.258 351 A C -0.165 177.547 177.584 0.214 0.000 0.898 351 A CA -0.383 51.641 52.037 -0.022 0.000 1.087 351 A CB 0.185 18.986 19.000 -0.332 0.000 1.214 351 A HN 0.689 nan 8.150 nan 0.000 0.474 352 E N 0.884 121.118 120.200 0.057 0.000 2.204 352 E HA 0.212 4.560 4.350 -0.003 0.000 0.276 352 E C -0.218 176.016 176.600 -0.610 0.000 0.974 352 E CA -0.569 55.774 56.400 -0.095 0.000 0.815 352 E CB 1.417 31.062 29.700 -0.092 0.000 1.119 352 E HN 0.590 nan 8.360 nan 0.000 0.393 353 E N 3.686 123.300 120.200 -0.977 0.000 2.568 353 E HA -0.076 4.272 4.350 -0.003 0.000 0.262 353 E C -1.400 174.804 176.600 -0.661 0.000 0.961 353 E CA -0.787 54.813 56.400 -1.333 0.000 0.945 353 E CB 0.516 29.844 29.700 -0.620 0.000 0.924 353 E HN 0.161 nan 8.360 nan 0.000 0.467 354 P HA 0.053 nan 4.420 nan 0.000 0.249 354 P C -0.767 176.308 177.300 -0.374 0.000 1.544 354 P CA -0.153 62.633 63.100 -0.524 0.000 0.932 354 P CB -0.539 31.044 31.700 -0.196 0.000 1.524 355 F N -0.453 119.470 119.950 -0.045 0.000 2.969 355 F HA -0.205 4.320 4.527 -0.003 0.000 0.273 355 F C 1.000 176.767 175.800 -0.055 0.000 0.986 355 F CA 0.274 58.239 58.000 -0.058 0.000 0.926 355 F CB -2.663 36.302 39.000 -0.058 0.000 0.887 355 F HN 0.092 nan 8.300 nan 0.000 0.816 356 D N 0.824 121.243 120.400 0.031 0.000 2.149 356 D HA -0.097 4.541 4.640 -0.003 0.000 0.201 356 D C 1.881 178.189 176.300 0.013 0.000 0.972 356 D CA 1.649 55.658 54.000 0.016 0.000 0.835 356 D CB 0.064 40.854 40.800 -0.016 0.000 0.966 356 D HN 0.565 nan 8.370 nan 0.000 0.476 357 E N 0.545 120.747 120.200 0.004 0.000 2.051 357 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 357 E C 2.332 178.930 176.600 -0.003 0.000 0.991 357 E CA 0.476 56.870 56.400 -0.009 0.000 0.799 357 E CB -0.239 29.444 29.700 -0.029 0.000 0.748 357 E HN 0.053 nan 8.360 nan 0.000 0.449 358 V N 1.150 121.074 119.914 0.016 0.000 2.295 358 V HA -0.281 3.837 4.120 -0.003 0.000 0.246 358 V C 1.958 178.033 176.094 -0.032 0.000 1.049 358 V CA 1.905 64.220 62.300 0.025 0.000 1.024 358 V CB -0.420 31.427 31.823 0.040 0.000 0.648 358 V HN 0.207 nan 8.190 nan 0.000 0.447 359 K N -0.198 120.195 120.400 -0.012 0.000 2.152 359 K HA -0.217 4.101 4.320 -0.003 0.000 0.206 359 K C 2.128 178.686 176.600 -0.070 0.000 1.048 359 K CA 1.644 57.914 56.287 -0.028 0.000 0.933 359 K CB -0.197 32.343 32.500 0.066 0.000 0.721 359 K HN 0.561 nan 8.250 nan 0.000 0.447 360 E N 0.334 120.511 120.200 -0.038 0.000 2.051 360 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 360 E C 2.032 178.588 176.600 -0.073 0.000 0.991 360 E CA 1.378 57.755 56.400 -0.038 0.000 0.799 360 E CB 0.005 29.693 29.700 -0.019 0.000 0.748 360 E HN 0.061 nan 8.360 nan 0.000 0.449 361 V N 1.532 121.406 119.914 -0.068 0.000 2.343 361 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 361 V C 2.270 178.259 176.094 -0.175 0.000 1.051 361 V CA 1.495 63.767 62.300 -0.047 0.000 1.036 361 V CB -0.455 31.416 31.823 0.079 0.000 0.654 361 V HN 0.269 nan 8.190 nan 0.000 0.451 362 I N 0.115 120.426 120.570 -0.431 0.000 2.127 362 I HA -0.289 3.879 4.170 -0.003 0.000 0.241 362 I C 2.600 178.206 176.117 -0.852 0.000 1.075 362 I CA 1.957 62.697 61.300 -0.933 0.000 1.334 362 I CB -0.489 36.770 38.000 -1.236 0.000 1.040 362 I HN 0.387 nan 8.210 nan 0.000 0.405 363 E N 0.598 120.506 120.200 -0.488 0.000 2.150 363 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 363 E C 1.893 178.471 176.600 -0.036 0.000 0.985 363 E CA 0.902 57.185 56.400 -0.195 0.000 0.814 363 E CB -0.136 29.552 29.700 -0.021 0.000 0.752 363 E HN 0.457 nan 8.360 nan 0.000 0.466 364 N N 0.834 119.503 118.700 -0.052 0.000 2.188 364 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 364 N C 1.869 177.440 175.510 0.102 0.000 1.018 364 N CA 0.839 53.904 53.050 0.024 0.000 0.858 364 N CB -0.053 38.426 38.487 -0.013 0.000 0.989 364 N HN 0.192 nan 8.380 nan 0.000 0.426 365 I N -0.397 120.204 120.570 0.051 0.000 2.202 365 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 365 I C 1.988 178.322 176.117 0.361 0.000 1.091 365 I CA 0.801 62.232 61.300 0.219 0.000 1.368 365 I CB -0.194 37.877 38.000 0.118 0.000 1.058 365 I HN 0.155 nan 8.210 nan 0.000 0.410 366 W N 1.646 122.952 121.300 0.010 0.000 2.358 366 W HA -0.150 4.508 4.660 -0.003 0.000 0.303 366 W C 2.576 179.128 176.519 0.056 0.000 1.208 366 W CA 0.848 58.170 57.345 -0.038 0.000 1.274 366 W CB -1.115 28.237 29.460 -0.179 0.000 1.138 366 W HN 0.232 nan 8.180 nan 0.000 0.515 367 E N -1.290 119.099 120.200 0.316 0.000 2.097 367 E HA -0.264 4.084 4.350 -0.003 0.000 0.196 367 E C 1.930 178.679 176.600 0.248 0.000 1.000 367 E CA 1.830 58.365 56.400 0.225 0.000 0.804 367 E CB -0.768 29.041 29.700 0.181 0.000 0.740 367 E HN 0.309 nan 8.360 nan 0.000 0.454 368 W N 0.639 122.007 121.300 0.114 0.000 2.413 368 W HA -0.183 4.475 4.660 -0.003 0.000 0.315 368 W C 2.001 178.611 176.519 0.152 0.000 1.186 368 W CA 1.094 58.502 57.345 0.105 0.000 1.326 368 W CB -0.941 28.574 29.460 0.091 0.000 1.153 368 W HN 0.144 nan 8.180 nan 0.000 0.489 369 W N 1.179 122.324 121.300 -0.258 0.000 2.350 369 W HA -0.228 4.431 4.660 -0.003 0.000 0.289 369 W C 2.312 178.642 176.519 -0.315 0.000 1.215 369 W CA 2.825 59.853 57.345 -0.529 0.000 1.236 369 W CB -0.689 28.601 29.460 -0.282 0.000 1.130 369 W HN -0.085 nan 8.180 nan 0.000 0.541 370 M N -0.207 119.220 119.600 -0.289 0.000 2.229 370 M HA -0.168 4.310 4.480 -0.003 0.000 0.264 370 M C 1.763 177.866 176.300 -0.327 0.000 1.063 370 M CA 1.880 56.924 55.300 -0.427 0.000 1.114 370 M CB -0.310 32.180 32.600 -0.183 0.000 1.387 370 M HN -0.090 nan 8.290 nan 0.000 0.420 371 E N -0.182 119.888 120.200 -0.216 0.000 2.216 371 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 371 E C 1.776 178.266 176.600 -0.184 0.000 0.973 371 E CA 0.785 57.094 56.400 -0.151 0.000 0.851 371 E CB 0.359 30.033 29.700 -0.045 0.000 0.804 371 E HN 0.252 nan 8.360 nan 0.000 0.477 372 E N -0.098 119.938 120.200 -0.273 0.000 2.216 372 E HA 0.130 4.479 4.350 -0.003 0.000 0.192 372 E C 0.731 177.155 176.600 -0.294 0.000 0.973 372 E CA 0.532 56.772 56.400 -0.267 0.000 0.851 372 E CB -0.337 29.153 29.700 -0.350 0.000 0.804 372 E HN 0.151 nan 8.360 nan 0.000 0.477 373 G N 2.113 110.663 108.800 -0.418 0.000 2.353 373 G HA2 0.004 3.962 3.960 -0.003 0.000 0.239 373 G HA3 0.004 3.962 3.960 -0.003 0.000 0.239 373 G C 0.084 174.840 174.900 -0.241 0.000 1.295 373 G CA -0.134 44.777 45.100 -0.315 0.000 0.884 373 G HN -0.044 nan 8.290 nan 0.000 0.537 374 K N 0.780 121.107 120.400 -0.121 0.000 2.120 374 K HA 0.059 4.377 4.320 -0.003 0.000 0.245 374 K C 0.575 177.099 176.600 -0.127 0.000 1.024 374 K CA -0.589 55.633 56.287 -0.108 0.000 0.906 374 K CB 0.496 32.958 32.500 -0.063 0.000 1.051 374 K HN 0.586 nan 8.250 nan 0.000 0.491 375 N N 1.376 120.000 118.700 -0.127 0.000 2.412 375 N HA -0.098 4.640 4.740 -0.003 0.000 0.258 375 N C -0.686 174.706 175.510 -0.197 0.000 1.236 375 N CA 0.669 53.629 53.050 -0.149 0.000 0.882 375 N CB 0.190 38.602 38.487 -0.124 0.000 1.066 375 N HN 0.513 nan 8.380 nan 0.000 0.465 376 R N -0.085 120.241 120.500 -0.290 0.000 3.641 376 R HA -0.245 4.093 4.340 -0.003 0.000 0.286 376 R C -0.822 175.183 176.300 -0.492 0.000 1.153 376 R CA 0.770 56.436 56.100 -0.723 0.000 0.775 376 R CB -1.894 27.975 30.300 -0.718 0.000 1.215 376 R HN 0.730 nan 8.270 nan 0.000 0.474 377 E N 1.476 121.663 120.200 -0.021 0.000 2.113 377 E HA 0.184 4.532 4.350 -0.003 0.000 0.273 377 E C -0.111 176.801 176.600 0.520 0.000 0.924 377 E CA -0.833 55.683 56.400 0.194 0.000 0.764 377 E CB 0.757 30.528 29.700 0.120 0.000 1.104 377 E HN 0.019 nan 8.360 nan 0.000 0.406 378 R N 2.886 123.679 120.500 0.489 0.000 2.694 378 R HA 0.015 4.353 4.340 -0.003 0.000 0.268 378 R C 1.244 177.602 176.300 0.096 0.000 1.061 378 R CA -0.189 56.101 56.100 0.316 0.000 1.133 378 R CB 0.297 30.668 30.300 0.118 0.000 1.020 378 R HN 0.663 nan 8.270 nan 0.000 0.475 379 L N 2.745 123.778 121.223 -0.317 0.000 2.021 379 L HA -0.163 4.175 4.340 -0.003 0.000 0.215 379 L C 2.001 178.789 176.870 -0.137 0.000 1.074 379 L CA 2.655 57.197 54.840 -0.497 0.000 0.760 379 L CB -1.186 40.518 42.059 -0.592 0.000 0.889 379 L HN 0.870 nan 8.230 nan 0.000 0.433 380 G N -1.387 107.351 108.800 -0.103 0.000 2.469 380 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.220 380 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.220 380 G C 1.472 176.396 174.900 0.040 0.000 1.136 380 G CA 0.970 46.059 45.100 -0.017 0.000 0.759 380 G HN 0.586 nan 8.290 nan 0.000 0.562 381 E N -0.407 119.825 120.200 0.053 0.000 2.158 381 E HA -0.031 4.317 4.350 -0.003 0.000 0.191 381 E C 2.720 179.375 176.600 0.090 0.000 0.982 381 E CA 1.068 57.515 56.400 0.077 0.000 0.823 381 E CB -0.006 29.750 29.700 0.093 0.000 0.766 381 E HN 0.333 nan 8.360 nan 0.000 0.468 382 T N 0.943 115.555 114.554 0.095 0.000 2.821 382 T HA -0.119 4.229 4.350 -0.003 0.000 0.267 382 T C 1.844 176.645 174.700 0.169 0.000 1.046 382 T CA 0.950 63.102 62.100 0.086 0.000 1.139 382 T CB -0.073 68.797 68.868 0.004 0.000 0.871 382 T HN 0.121 nan 8.240 nan 0.000 0.454 383 M N 0.651 120.371 119.600 0.200 0.000 2.117 383 M HA -0.085 4.393 4.480 -0.003 0.000 0.262 383 M C 2.298 178.711 176.300 0.188 0.000 1.065 383 M CA 1.668 57.123 55.300 0.258 0.000 1.114 383 M CB -0.318 32.408 32.600 0.210 0.000 1.361 383 M HN 0.117 nan 8.290 nan 0.000 0.408 384 K N -0.432 120.048 120.400 0.133 0.000 2.057 384 K HA -0.148 4.170 4.320 -0.003 0.000 0.206 384 K C 2.114 178.766 176.600 0.087 0.000 1.050 384 K CA 1.153 57.499 56.287 0.100 0.000 0.935 384 K CB -0.208 32.336 32.500 0.073 0.000 0.715 384 K HN 0.264 nan 8.250 nan 0.000 0.439 385 R N 0.775 121.328 120.500 0.089 0.000 2.057 385 R HA -0.074 4.264 4.340 -0.003 0.000 0.229 385 R C 1.938 178.281 176.300 0.072 0.000 1.136 385 R CA 1.222 57.364 56.100 0.069 0.000 0.952 385 R CB 0.018 30.354 30.300 0.060 0.000 0.848 385 R HN -0.026 nan 8.270 nan 0.000 0.430 386 V N -0.169 119.821 119.914 0.127 0.000 2.878 386 V HA 0.231 4.349 4.120 -0.003 0.000 0.250 386 V C 0.808 176.959 176.094 0.096 0.000 1.075 386 V CA 0.904 63.292 62.300 0.145 0.000 1.096 386 V CB 0.001 32.021 31.823 0.330 0.000 0.724 386 V HN 0.723 nan 8.190 nan 0.000 0.467 387 G N -1.048 107.825 108.800 0.121 0.000 2.770 387 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.686 387 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.686 387 G C -0.241 174.715 174.900 0.094 0.000 1.180 387 G CA -0.146 45.006 45.100 0.086 0.000 0.767 387 G HN 0.017 nan 8.290 nan 0.000 0.646 388 F N 1.064 120.989 119.950 -0.042 0.000 2.216 388 F HA -0.051 4.475 4.527 -0.002 0.000 0.300 388 F C 2.691 178.395 175.800 -0.160 0.000 1.085 388 F CA 2.580 60.526 58.000 -0.090 0.000 1.326 388 F CB 0.099 39.044 39.000 -0.092 0.000 1.027 388 F HN 0.581 nan 8.300 nan 0.000 0.497 389 Q N 0.083 119.890 119.800 0.012 0.000 2.170 389 Q HA -0.192 4.146 4.340 -0.003 0.000 0.203 389 Q C 2.181 178.043 176.000 -0.230 0.000 0.976 389 Q CA 1.236 56.985 55.803 -0.090 0.000 0.858 389 Q CB -0.294 28.421 28.738 -0.039 0.000 0.907 389 Q HN 0.088 nan 8.270 nan 0.000 0.433 390 K N 0.725 120.968 120.400 -0.261 0.000 2.057 390 K HA -0.059 4.260 4.320 -0.003 0.000 0.206 390 K C 1.813 177.981 176.600 -0.721 0.000 1.050 390 K CA 0.795 56.843 56.287 -0.398 0.000 0.935 390 K CB -0.485 31.846 32.500 -0.282 0.000 0.715 390 K HN 0.310 nan 8.250 nan 0.000 0.439 391 L N 0.870 121.616 121.223 -0.796 0.000 2.042 391 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 391 L C 2.282 178.758 176.870 -0.656 0.000 1.076 391 L CA 1.209 55.512 54.840 -0.894 0.000 0.749 391 L CB -0.243 41.371 42.059 -0.742 0.000 0.893 391 L HN 0.177 nan 8.230 nan 0.000 0.432 392 L N -0.412 120.454 121.223 -0.596 0.000 2.017 392 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 392 L C 2.530 179.223 176.870 -0.296 0.000 1.073 392 L CA 1.525 56.114 54.840 -0.417 0.000 0.745 392 L CB -0.544 41.314 42.059 -0.335 0.000 0.894 392 L HN 0.321 nan 8.230 nan 0.000 0.432 393 E N -0.071 119.949 120.200 -0.301 0.000 2.051 393 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 393 E C 2.171 178.629 176.600 -0.236 0.000 0.991 393 E CA 1.737 58.000 56.400 -0.229 0.000 0.799 393 E CB -0.304 29.274 29.700 -0.204 0.000 0.748 393 E HN 0.483 nan 8.360 nan 0.000 0.449 394 V N 0.314 120.017 119.914 -0.352 0.000 2.759 394 V HA -0.115 4.003 4.120 -0.003 0.000 0.256 394 V C 2.051 178.037 176.094 -0.180 0.000 1.080 394 V CA 1.915 64.044 62.300 -0.284 0.000 1.101 394 V CB -0.868 30.706 31.823 -0.415 0.000 0.698 394 V HN 0.320 nan 8.190 nan 0.000 0.477 395 T N -3.047 111.389 114.554 -0.197 0.000 3.086 395 T HA 0.410 4.758 4.350 -0.003 0.000 0.250 395 T C 1.562 176.205 174.700 -0.094 0.000 1.074 395 T CA 0.500 62.525 62.100 -0.125 0.000 0.988 395 T CB -0.072 68.716 68.868 -0.134 0.000 0.988 395 T HN 1.629 nan 8.240 nan 0.000 0.530 396 G N 1.583 110.323 108.800 -0.101 0.000 2.273 396 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.280 396 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.280 396 G C -0.008 174.861 174.900 -0.051 0.000 1.047 396 G CA 0.304 45.364 45.100 -0.067 0.000 0.869 396 G HN 0.672 nan 8.290 nan 0.000 0.502 397 T N 0.299 114.812 114.554 -0.069 0.000 2.767 397 T HA 0.459 4.807 4.350 -0.003 0.000 0.284 397 T C 0.421 175.124 174.700 0.005 0.000 0.973 397 T CA -0.472 61.614 62.100 -0.024 0.000 0.996 397 T CB 1.818 70.665 68.868 -0.035 0.000 0.927 397 T HN 0.454 nan 8.240 nan 0.000 0.456 398 K N 2.376 122.806 120.400 0.050 0.000 2.350 398 K HA 0.490 4.809 4.320 -0.003 0.000 0.279 398 K C 0.186 176.883 176.600 0.162 0.000 1.027 398 K CA -0.575 55.752 56.287 0.066 0.000 0.969 398 K CB 0.471 33.000 32.500 0.048 0.000 0.954 398 K HN 0.717 nan 8.250 nan 0.000 0.474 399 A N 3.635 126.541 122.820 0.145 0.000 2.450 399 A HA 0.338 4.656 4.320 -0.003 0.000 0.255 399 A C -0.272 177.442 177.584 0.217 0.000 1.096 399 A CA -0.446 51.749 52.037 0.263 0.000 0.778 399 A CB 0.055 19.146 19.000 0.151 0.000 1.031 399 A HN 0.596 nan 8.150 nan 0.000 0.494 400 V N 0.200 120.263 119.914 0.248 0.000 3.040 400 V HA 0.594 4.712 4.120 -0.003 0.000 0.312 400 V C -2.496 173.578 176.094 -0.035 0.000 1.115 400 V CA -1.926 60.369 62.300 -0.008 0.000 0.998 400 V CB 1.461 33.188 31.823 -0.159 0.000 1.042 400 V HN 0.521 nan 8.190 nan 0.000 0.433 401 P HA -0.111 nan 4.420 nan 0.000 0.218 401 P C 1.333 178.587 177.300 -0.077 0.000 1.148 401 P CA 1.364 64.439 63.100 -0.042 0.000 0.822 401 P CB 0.095 31.771 31.700 -0.041 0.000 0.784 402 Q N -1.742 117.972 119.800 -0.142 0.000 2.297 402 Q HA -0.181 4.157 4.340 -0.003 0.000 0.208 402 Q C 1.561 177.479 176.000 -0.136 0.000 0.981 402 Q CA 1.332 57.038 55.803 -0.163 0.000 0.876 402 Q CB -1.160 27.456 28.738 -0.204 0.000 0.921 402 Q HN 0.560 nan 8.270 nan 0.000 0.446 403 H N -1.308 117.737 119.070 -0.042 0.000 2.556 403 H HA 0.123 4.678 4.556 -0.003 0.000 0.268 403 H C 0.143 175.322 175.328 -0.248 0.000 0.996 403 H CA -0.011 55.983 56.048 -0.089 0.000 1.157 403 H CB 0.389 30.154 29.762 0.005 0.000 1.355 403 H HN 0.104 nan 8.280 nan 0.000 0.597 404 V N -2.148 117.729 119.914 -0.060 0.000 3.040 404 V HA 0.334 4.452 4.120 -0.003 0.000 0.312 404 V C 0.829 176.872 176.094 -0.086 0.000 1.115 404 V CA -0.239 61.990 62.300 -0.117 0.000 0.998 404 V CB 2.240 34.007 31.823 -0.094 0.000 1.042 404 V HN 0.121 nan 8.190 nan 0.000 0.433 405 S N 0.515 116.164 115.700 -0.086 0.000 2.475 405 S HA 0.296 4.764 4.470 -0.003 0.000 0.224 405 S C 0.335 174.907 174.600 -0.048 0.000 1.042 405 S CA 0.394 58.556 58.200 -0.062 0.000 0.935 405 S CB -0.334 62.831 63.200 -0.059 0.000 0.801 405 S HN 1.067 nan 8.310 nan 0.000 0.509 406 E N 0.897 121.070 120.200 -0.046 0.000 2.392 406 E HA 0.548 4.897 4.350 -0.003 0.000 0.279 406 E C -3.422 173.164 176.600 -0.024 0.000 0.964 406 E CA -2.192 54.191 56.400 -0.027 0.000 0.777 406 E CB 0.481 30.177 29.700 -0.006 0.000 1.249 406 E HN -0.001 nan 8.360 nan 0.000 0.449 407 P HA 0.123 nan 4.420 nan 0.000 0.274 407 P C -0.485 176.816 177.300 0.002 0.000 1.256 407 P CA -0.579 62.513 63.100 -0.013 0.000 0.795 407 P CB 0.440 32.137 31.700 -0.005 0.000 1.038 408 R N 1.173 121.663 120.500 -0.017 0.000 2.679 408 R HA 0.018 4.356 4.340 -0.003 0.000 0.268 408 R C 0.221 176.517 176.300 -0.008 0.000 1.044 408 R CA 0.342 56.416 56.100 -0.043 0.000 1.105 408 R CB -0.255 30.005 30.300 -0.066 0.000 0.989 408 R HN 0.666 nan 8.270 nan 0.000 0.447 409 H N -0.096 118.945 119.070 -0.048 0.000 2.594 409 H HA 0.197 4.752 4.556 -0.002 0.000 0.279 409 H C -0.364 174.904 175.328 -0.100 0.000 1.042 409 H CA -0.576 55.435 56.048 -0.061 0.000 1.177 409 H CB 0.030 29.761 29.762 -0.051 0.000 1.524 409 H HN 0.698 nan 8.280 nan 0.000 0.537 410 N N 1.295 119.794 118.700 -0.335 0.000 2.492 410 N HA 0.144 4.882 4.740 -0.003 0.000 0.289 410 N C -2.161 173.180 175.510 -0.281 0.000 1.133 410 N CA -1.759 51.072 53.050 -0.364 0.000 0.961 410 N CB 2.294 40.496 38.487 -0.475 0.000 1.186 410 N HN 0.068 nan 8.380 nan 0.000 0.493 411 P HA 0.146 nan 4.420 nan 0.000 0.269 411 P C -0.579 176.679 177.300 -0.070 0.000 1.478 411 P CA -0.122 62.871 63.100 -0.179 0.000 1.045 411 P CB -0.438 31.178 31.700 -0.141 0.000 1.512 412 Y N 1.184 121.460 120.300 -0.039 0.000 2.851 412 Y HA 0.217 4.766 4.550 -0.002 0.000 0.369 412 Y C 1.030 176.875 175.900 -0.092 0.000 1.226 412 Y CA -0.861 57.190 58.100 -0.082 0.000 1.949 412 Y CB -0.591 37.840 38.460 -0.049 0.000 2.059 412 Y HN -0.161 nan 8.280 nan 0.000 0.420 413 I N 1.610 122.212 120.570 0.053 0.000 2.352 413 I HA 0.086 4.254 4.170 -0.003 0.000 0.290 413 I C -0.247 175.810 176.117 -0.100 0.000 1.036 413 I CA -0.258 61.035 61.300 -0.011 0.000 1.336 413 I CB 0.372 38.344 38.000 -0.046 0.000 1.407 413 I HN 0.190 nan 8.210 nan 0.000 0.497 414 F N 5.951 125.846 119.950 -0.092 0.000 2.396 414 F HA 0.449 4.974 4.527 -0.003 0.000 0.343 414 F C -0.004 175.690 175.800 -0.176 0.000 1.104 414 F CA 0.097 58.087 58.000 -0.016 0.000 1.161 414 F CB 0.668 39.679 39.000 0.018 0.000 1.146 414 F HN 0.195 nan 8.300 nan 0.000 0.522 415 F N 1.238 121.390 119.950 0.337 0.000 2.593 415 F HA 0.481 5.006 4.527 -0.003 0.000 0.320 415 F C -0.269 175.764 175.800 0.387 0.000 1.060 415 F CA -1.201 56.978 58.000 0.300 0.000 0.940 415 F CB 1.746 40.903 39.000 0.261 0.000 1.268 415 F HN 0.193 nan 8.300 nan 0.000 0.475 416 K N 1.258 121.896 120.400 0.398 0.000 2.201 416 K HA 0.143 4.461 4.320 -0.003 0.000 0.278 416 K C 0.794 177.386 176.600 -0.014 0.000 1.027 416 K CA -0.414 55.983 56.287 0.183 0.000 0.909 416 K CB 1.511 34.060 32.500 0.082 0.000 1.062 416 K HN 0.722 nan 8.250 nan 0.000 0.465 417 E N 2.337 122.220 120.200 -0.528 0.000 2.136 417 E HA -0.315 4.033 4.350 -0.003 0.000 0.208 417 E C 0.694 177.029 176.600 -0.443 0.000 1.035 417 E CA 2.023 57.832 56.400 -0.985 0.000 0.838 417 E CB 0.239 29.085 29.700 -1.424 0.000 0.748 417 E HN 0.528 nan 8.360 nan 0.000 0.459 418 E N 0.299 120.342 120.200 -0.261 0.000 2.265 418 E HA -0.168 4.180 4.350 -0.003 0.000 0.196 418 E C 1.576 178.135 176.600 -0.069 0.000 0.996 418 E CA 1.144 57.458 56.400 -0.142 0.000 0.832 418 E CB -0.067 29.579 29.700 -0.091 0.000 0.756 418 E HN 0.421 nan 8.360 nan 0.000 0.491 419 E N 0.287 120.478 120.200 -0.015 0.000 2.371 419 E HA 0.010 4.359 4.350 -0.003 0.000 0.194 419 E C -0.222 176.396 176.600 0.029 0.000 1.012 419 E CA 0.217 56.649 56.400 0.055 0.000 0.860 419 E CB 0.468 30.275 29.700 0.179 0.000 0.811 419 E HN 0.036 nan 8.360 nan 0.000 0.502 420 V N 4.187 124.096 119.914 -0.008 0.000 2.370 420 V HA 0.170 4.288 4.120 -0.003 0.000 0.279 420 V C -2.064 174.012 176.094 -0.029 0.000 1.029 420 V CA -1.996 60.296 62.300 -0.015 0.000 0.870 420 V CB 0.945 32.809 31.823 0.070 0.000 0.984 420 V HN 0.034 nan 8.190 nan 0.000 0.451 421 P HA 0.156 nan 4.420 nan 0.000 0.264 421 P C 0.917 178.217 177.300 0.001 0.000 1.193 421 P CA 1.195 64.287 63.100 -0.013 0.000 0.763 421 P CB 1.009 32.704 31.700 -0.008 0.000 0.810 422 G N 2.053 110.849 108.800 -0.006 0.000 2.241 422 G HA2 -0.054 3.905 3.960 -0.003 0.000 0.244 422 G HA3 -0.054 3.905 3.960 -0.003 0.000 0.244 422 G C 0.604 175.509 174.900 0.009 0.000 0.998 422 G CA 0.201 45.308 45.100 0.011 0.000 0.621 422 G HN 1.031 nan 8.290 nan 0.000 0.519 423 G N -1.383 107.399 108.800 -0.030 0.000 2.645 423 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.239 423 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.239 423 G C 0.438 175.404 174.900 0.110 0.000 1.331 423 G CA 0.702 45.736 45.100 -0.110 0.000 0.890 423 G HN 0.988 nan 8.290 nan 0.000 0.572 424 W N 0.501 121.807 121.300 0.008 0.000 3.127 424 W HA 0.451 5.109 4.660 -0.003 0.000 0.344 424 W C 1.089 177.608 176.519 -0.000 0.000 1.151 424 W CA -0.050 57.297 57.345 0.003 0.000 1.765 424 W CB -0.699 28.769 29.460 0.013 0.000 1.085 424 W HN 0.447 nan 8.180 nan 0.000 0.596 425 S N 2.284 118.099 115.700 0.193 0.000 2.416 425 S HA 0.471 4.939 4.470 -0.003 0.000 0.287 425 S C 0.286 174.938 174.600 0.087 0.000 1.139 425 S CA -0.189 58.082 58.200 0.118 0.000 1.058 425 S CB 0.755 64.004 63.200 0.080 0.000 0.967 425 S HN 0.015 nan 8.310 nan 0.000 0.495 426 R N 1.601 122.143 120.500 0.070 0.000 2.750 426 R HA 0.385 4.723 4.340 -0.003 0.000 0.281 426 R C -1.360 174.964 176.300 0.040 0.000 0.972 426 R CA -0.915 55.217 56.100 0.052 0.000 0.912 426 R CB 1.572 31.895 30.300 0.038 0.000 1.187 426 R HN 0.470 nan 8.270 nan 0.000 0.464 427 D N 1.972 122.401 120.400 0.049 0.000 2.274 427 D HA 0.110 4.748 4.640 -0.003 0.000 0.239 427 D C 0.723 177.063 176.300 0.066 0.000 1.104 427 D CA -0.353 53.676 54.000 0.049 0.000 0.840 427 D CB 1.057 41.886 40.800 0.049 0.000 1.100 427 D HN 0.556 nan 8.370 nan 0.000 0.477 428 I N 3.083 123.683 120.570 0.050 0.000 2.567 428 I HA -0.185 3.984 4.170 -0.003 0.000 0.257 428 I C 1.784 177.979 176.117 0.129 0.000 1.184 428 I CA 0.703 62.048 61.300 0.075 0.000 1.451 428 I CB 0.074 38.094 38.000 0.032 0.000 1.089 428 I HN 0.450 nan 8.210 nan 0.000 0.441 429 S N 0.915 116.668 115.700 0.087 0.000 2.368 429 S HA -0.237 4.231 4.470 -0.003 0.000 0.225 429 S C 1.481 176.131 174.600 0.083 0.000 1.030 429 S CA 2.216 60.461 58.200 0.074 0.000 0.999 429 S CB -0.304 62.925 63.200 0.049 0.000 0.844 429 S HN 0.559 nan 8.310 nan 0.000 0.459 430 D N -0.600 119.854 120.400 0.091 0.000 2.149 430 D HA -0.025 4.613 4.640 -0.003 0.000 0.201 430 D C 1.563 177.935 176.300 0.120 0.000 0.972 430 D CA 1.090 55.140 54.000 0.083 0.000 0.835 430 D CB -0.371 40.475 40.800 0.077 0.000 0.966 430 D HN 0.604 nan 8.370 nan 0.000 0.476 431 Y N 1.519 121.851 120.300 0.054 0.000 2.165 431 Y HA -0.207 4.341 4.550 -0.003 0.000 0.286 431 Y C 1.829 177.797 175.900 0.113 0.000 1.155 431 Y CA 1.342 59.503 58.100 0.103 0.000 1.164 431 Y CB 0.216 38.731 38.460 0.092 0.000 0.978 431 Y HN -0.206 nan 8.280 nan 0.000 0.513 432 R N 0.923 121.516 120.500 0.155 0.000 2.293 432 R HA -0.144 4.194 4.340 -0.003 0.000 0.219 432 R C 2.054 178.333 176.300 -0.036 0.000 1.091 432 R CA 1.070 57.200 56.100 0.049 0.000 1.004 432 R CB -0.481 29.874 30.300 0.092 0.000 0.865 432 R HN 0.457 nan 8.270 nan 0.000 0.469 433 K N 0.922 121.295 120.400 -0.045 0.000 2.103 433 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 433 K C 1.799 178.305 176.600 -0.156 0.000 1.052 433 K CA 1.089 57.333 56.287 -0.071 0.000 0.945 433 K CB 0.183 32.657 32.500 -0.043 0.000 0.722 433 K HN 0.050 nan 8.250 nan 0.000 0.443 434 R N -1.066 119.267 120.500 -0.278 0.000 2.189 434 R HA 0.046 4.384 4.340 -0.003 0.000 0.203 434 R C 0.044 175.866 176.300 -0.798 0.000 1.012 434 R CA 0.557 56.342 56.100 -0.525 0.000 1.015 434 R CB 0.289 30.201 30.300 -0.647 0.000 0.938 434 R HN 0.231 nan 8.270 nan 0.000 0.472 435 H N -0.197 118.707 119.070 -0.277 0.000 2.716 435 H HA 0.252 4.806 4.556 -0.003 0.000 0.260 435 H C -0.735 174.508 175.328 -0.141 0.000 1.280 435 H CA -0.440 55.447 56.048 -0.269 0.000 1.506 435 H CB 0.744 30.192 29.762 -0.522 0.000 1.514 435 H HN -0.130 nan 8.280 nan 0.000 0.502 436 M N 1.819 121.413 119.600 -0.010 0.000 2.260 436 M HA 0.038 4.516 4.480 -0.003 0.000 0.348 436 M C 1.029 177.353 176.300 0.040 0.000 1.342 436 M CA 0.677 55.983 55.300 0.009 0.000 1.040 436 M CB 0.618 33.215 32.600 -0.005 0.000 1.810 436 M HN 0.547 nan 8.290 nan 0.000 0.453 437 R N 0.000 120.527 120.500 0.045 0.000 2.786 437 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 437 R CA 0.000 56.128 56.100 0.047 0.000 0.921 437 R CB 0.000 30.327 30.300 0.045 0.000 0.687 437 R HN 0.000 nan 8.270 nan 0.000 0.535