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 2fel_1_L DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSGXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.067 0.000 1.055 2 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 2 S CB 0.000 63.094 63.200 -0.177 0.000 0.593 3 L N 0.662 121.855 121.223 -0.050 0.000 2.291 3 L HA 0.196 4.537 4.340 0.001 0.000 0.214 3 L C 1.194 178.024 176.870 -0.066 0.000 1.120 3 L CA 1.165 55.981 54.840 -0.039 0.000 0.799 3 L CB -0.227 41.818 42.059 -0.024 0.000 0.925 3 L HN 0.731 nan 8.230 nan 0.000 0.446 4 S N -1.359 114.299 115.700 -0.069 0.000 2.561 4 S HA 0.370 4.840 4.470 0.001 0.000 0.303 4 S C -1.953 172.534 174.600 -0.188 0.000 1.110 4 S CA -1.430 56.676 58.200 -0.156 0.000 1.034 4 S CB 1.761 64.939 63.200 -0.037 0.000 1.010 4 S HN -0.205 nan 8.310 nan 0.000 0.482 5 P HA -0.025 nan 4.420 nan 0.000 0.221 5 P C 0.775 177.942 177.300 -0.221 0.000 1.145 5 P CA 1.104 63.931 63.100 -0.455 0.000 0.795 5 P CB -0.038 31.072 31.700 -0.984 0.000 0.775 6 F N -0.026 119.855 119.950 -0.116 0.000 2.171 6 F HA -0.142 4.385 4.527 0.001 0.000 0.300 6 F C 1.967 177.787 175.800 0.033 0.000 1.090 6 F CA 1.094 59.095 58.000 0.002 0.000 1.293 6 F CB -0.477 38.499 39.000 -0.040 0.000 1.013 6 F HN 0.008 nan 8.300 nan 0.000 0.486 7 E N -2.097 118.208 120.200 0.176 0.000 2.489 7 E HA -0.016 4.335 4.350 0.001 0.000 0.204 7 E C 0.419 177.048 176.600 0.048 0.000 1.006 7 E CA -0.194 56.268 56.400 0.104 0.000 0.936 7 E CB 0.100 29.842 29.700 0.070 0.000 1.002 7 E HN 0.233 nan 8.360 nan 0.000 0.488 8 H N 1.874 120.899 119.070 -0.075 0.000 2.928 8 H HA -0.002 4.554 4.556 0.001 0.000 0.338 8 H C -1.747 173.496 175.328 -0.141 0.000 1.047 8 H CA -1.117 54.828 56.048 -0.172 0.000 1.435 8 H CB 1.243 30.844 29.762 -0.267 0.000 1.428 8 H HN -0.100 nan 8.280 nan 0.000 0.590 9 P HA -0.136 nan 4.420 nan 0.000 0.222 9 P C 0.753 178.145 177.300 0.154 0.000 1.147 9 P CA 1.276 64.347 63.100 -0.049 0.000 0.790 9 P CB -0.035 31.590 31.700 -0.125 0.000 0.780 10 F N -3.125 117.035 119.950 0.349 0.000 2.592 10 F HA 0.294 4.821 4.527 0.001 0.000 0.280 10 F C 1.633 177.514 175.800 0.135 0.000 1.083 10 F CA 0.093 58.218 58.000 0.207 0.000 1.365 10 F CB -1.318 37.766 39.000 0.140 0.000 1.100 10 F HN -0.339 nan 8.300 nan 0.000 0.633 11 L N 1.535 122.843 121.223 0.142 0.000 2.456 11 L HA -0.068 4.273 4.340 0.001 0.000 0.224 11 L C 2.295 179.286 176.870 0.202 0.000 1.148 11 L CA 1.175 56.070 54.840 0.092 0.000 0.825 11 L CB -0.812 41.095 42.059 -0.254 0.000 0.937 11 L HN 0.453 nan 8.230 nan 0.000 0.450 12 S N -0.700 115.112 115.700 0.188 0.000 2.555 12 S HA -0.056 4.414 4.470 0.001 0.000 0.230 12 S C 1.963 176.645 174.600 0.137 0.000 0.978 12 S CA 0.591 58.902 58.200 0.185 0.000 0.934 12 S CB -0.425 62.869 63.200 0.156 0.000 0.766 12 S HN 0.440 nan 8.310 nan 0.000 0.533 13 G N 1.231 110.106 108.800 0.126 0.000 2.443 13 G HA2 -0.009 3.951 3.960 0.001 0.000 0.219 13 G HA3 -0.009 3.951 3.960 0.001 0.000 0.219 13 G C 1.228 176.135 174.900 0.012 0.000 1.131 13 G CA 0.930 46.074 45.100 0.073 0.000 0.775 13 G HN 0.493 nan 8.290 nan 0.000 0.547 14 L N -1.572 119.639 121.223 -0.020 0.000 2.347 14 L HA 0.510 4.850 4.340 0.001 0.000 0.196 14 L C 1.696 178.401 176.870 -0.275 0.000 1.072 14 L CA 0.877 55.585 54.840 -0.221 0.000 0.817 14 L CB -0.266 41.550 42.059 -0.405 0.000 1.029 14 L HN 0.134 nan 8.230 nan 0.000 0.478 15 F N 0.343 120.308 119.950 0.025 0.000 2.693 15 F HA 0.397 4.924 4.527 0.001 0.000 0.303 15 F C 1.407 177.326 175.800 0.199 0.000 1.097 15 F CA -0.044 58.007 58.000 0.085 0.000 1.330 15 F CB -0.369 38.587 39.000 -0.074 0.000 1.067 15 F HN 0.128 nan 8.300 nan 0.000 0.565 16 G N 0.191 109.142 108.800 0.251 0.000 2.403 16 G HA2 0.293 4.254 3.960 0.001 0.000 0.259 16 G HA3 0.293 4.254 3.960 0.001 0.000 0.259 16 G C -1.104 173.884 174.900 0.148 0.000 1.244 16 G CA -0.018 45.205 45.100 0.205 0.000 0.849 16 G HN 0.083 nan 8.290 nan 0.000 0.532 17 D N 0.589 121.065 120.400 0.126 0.000 2.472 17 D HA 0.122 4.763 4.640 0.001 0.000 0.248 17 D C 1.427 177.765 176.300 0.064 0.000 1.271 17 D CA -0.232 53.812 54.000 0.074 0.000 0.888 17 D CB 0.608 41.435 40.800 0.045 0.000 1.337 17 D HN 0.268 nan 8.370 nan 0.000 0.526 18 S N 1.498 117.233 115.700 0.058 0.000 2.453 18 S HA -0.113 4.358 4.470 0.001 0.000 0.231 18 S C 1.567 176.190 174.600 0.037 0.000 1.005 18 S CA 0.691 58.921 58.200 0.051 0.000 0.949 18 S CB 0.166 63.392 63.200 0.042 0.000 0.774 18 S HN 0.497 nan 8.310 nan 0.000 0.510 19 E N 0.976 121.194 120.200 0.029 0.000 2.015 19 E HA -0.091 4.259 4.350 0.001 0.000 0.191 19 E C 1.890 178.501 176.600 0.018 0.000 0.991 19 E CA 1.299 57.708 56.400 0.015 0.000 0.802 19 E CB -0.132 29.573 29.700 0.009 0.000 0.759 19 E HN 0.412 nan 8.360 nan 0.000 0.447 20 I N 1.398 121.991 120.570 0.038 0.000 2.163 20 I HA -0.288 3.883 4.170 0.001 0.000 0.243 20 I C 2.533 178.725 176.117 0.125 0.000 1.085 20 I CA 1.354 62.697 61.300 0.072 0.000 1.347 20 I CB -0.942 37.115 38.000 0.095 0.000 1.044 20 I HN 0.310 nan 8.210 nan 0.000 0.408 21 I N 0.511 121.160 120.570 0.131 0.000 2.361 21 I HA -0.281 3.890 4.170 0.001 0.000 0.251 21 I C 2.341 178.538 176.117 0.134 0.000 1.133 21 I CA 1.135 62.544 61.300 0.181 0.000 1.413 21 I CB -0.317 37.752 38.000 0.114 0.000 1.073 21 I HN 0.289 nan 8.210 nan 0.000 0.424 22 E N 0.262 120.494 120.200 0.054 0.000 2.209 22 E HA -0.221 4.129 4.350 0.001 0.000 0.196 22 E C 1.968 178.543 176.600 -0.041 0.000 0.993 22 E CA 0.871 57.278 56.400 0.011 0.000 0.819 22 E CB 0.039 29.736 29.700 -0.006 0.000 0.745 22 E HN 0.283 nan 8.360 nan 0.000 0.477 23 L N -0.673 120.482 121.223 -0.113 0.000 2.275 23 L HA -0.105 4.235 4.340 0.001 0.000 0.215 23 L C 1.264 177.863 176.870 -0.451 0.000 1.119 23 L CA 1.506 56.153 54.840 -0.321 0.000 0.790 23 L CB -0.416 41.342 42.059 -0.501 0.000 0.919 23 L HN 0.137 nan 8.230 nan 0.000 0.443 24 F N -1.206 118.734 119.950 -0.017 0.000 2.641 24 F HA 0.188 4.716 4.527 0.001 0.000 0.302 24 F C 1.502 177.283 175.800 -0.031 0.000 1.098 24 F CA -0.548 57.438 58.000 -0.023 0.000 1.318 24 F CB -0.491 38.502 39.000 -0.011 0.000 1.035 24 F HN -0.058 nan 8.300 nan 0.000 0.551 25 S N 0.195 115.939 115.700 0.073 0.000 2.593 25 S HA 0.478 4.948 4.470 0.001 0.000 0.269 25 S C 1.549 176.153 174.600 0.006 0.000 1.334 25 S CA -0.224 57.999 58.200 0.039 0.000 1.015 25 S CB 1.600 64.809 63.200 0.015 0.000 0.912 25 S HN 0.213 nan 8.310 nan 0.000 0.541 26 A N 1.980 124.797 122.820 -0.005 0.000 1.908 26 A HA -0.152 4.169 4.320 0.001 0.000 0.218 26 A C 2.176 179.744 177.584 -0.027 0.000 1.181 26 A CA 1.906 53.929 52.037 -0.024 0.000 0.627 26 A CB -0.944 18.040 19.000 -0.026 0.000 0.818 26 A HN 0.956 nan 8.150 nan 0.000 0.445 27 K N -0.450 119.935 120.400 -0.025 0.000 2.057 27 K HA -0.099 4.221 4.320 0.001 0.000 0.207 27 K C 2.113 178.696 176.600 -0.027 0.000 1.049 27 K CA 1.258 57.528 56.287 -0.029 0.000 0.931 27 K CB -0.301 32.181 32.500 -0.029 0.000 0.714 27 K HN 0.392 nan 8.250 nan 0.000 0.440 28 A N 1.077 123.876 122.820 -0.035 0.000 1.968 28 A HA -0.155 4.166 4.320 0.001 0.000 0.217 28 A C 1.819 179.373 177.584 -0.050 0.000 1.169 28 A CA 1.691 53.698 52.037 -0.050 0.000 0.638 28 A CB -0.464 18.489 19.000 -0.078 0.000 0.812 28 A HN 0.445 nan 8.150 nan 0.000 0.446 29 D N 0.339 120.712 120.400 -0.046 0.000 2.097 29 D HA -0.118 4.522 4.640 0.001 0.000 0.195 29 D C 1.761 178.050 176.300 -0.019 0.000 0.989 29 D CA 1.334 55.307 54.000 -0.045 0.000 0.827 29 D CB -0.252 40.513 40.800 -0.059 0.000 0.966 29 D HN 0.452 nan 8.370 nan 0.000 0.456 30 I N 0.613 121.179 120.570 -0.007 0.000 2.226 30 I HA -0.240 3.931 4.170 0.001 0.000 0.245 30 I C 1.903 178.055 176.117 0.057 0.000 1.100 30 I CA 1.091 62.410 61.300 0.032 0.000 1.374 30 I CB -0.179 37.837 38.000 0.026 0.000 1.057 30 I HN -0.044 nan 8.210 nan 0.000 0.413 31 D N 0.943 121.361 120.400 0.030 0.000 2.117 31 D HA -0.136 4.504 4.640 0.001 0.000 0.197 31 D C 2.223 178.549 176.300 0.044 0.000 0.987 31 D CA 1.571 55.593 54.000 0.036 0.000 0.829 31 D CB -0.128 40.676 40.800 0.007 0.000 0.961 31 D HN 0.346 nan 8.370 nan 0.000 0.460 32 A N -0.014 122.821 122.820 0.026 0.000 2.014 32 A HA -0.042 4.279 4.320 0.001 0.000 0.218 32 A C 2.144 179.777 177.584 0.082 0.000 1.163 32 A CA 0.737 52.796 52.037 0.037 0.000 0.652 32 A CB -0.369 18.633 19.000 0.003 0.000 0.808 32 A HN 0.156 nan 8.150 nan 0.000 0.449 33 M N -0.956 118.690 119.600 0.077 0.000 2.419 33 M HA 0.079 4.560 4.480 0.001 0.000 0.264 33 M C 1.742 178.137 176.300 0.157 0.000 1.082 33 M CA 0.950 56.316 55.300 0.109 0.000 1.119 33 M CB -0.262 32.372 32.600 0.058 0.000 1.398 33 M HN 0.371 nan 8.290 nan 0.000 0.453 34 I N -0.427 120.225 120.570 0.136 0.000 2.439 34 I HA -0.236 3.935 4.170 0.001 0.000 0.251 34 I C 2.579 178.762 176.117 0.111 0.000 1.139 34 I CA 0.897 62.277 61.300 0.133 0.000 1.438 34 I CB -0.290 37.804 38.000 0.158 0.000 1.085 34 I HN 0.234 nan 8.210 nan 0.000 0.427 35 R N 0.098 120.663 120.500 0.109 0.000 2.075 35 R HA -0.168 4.173 4.340 0.001 0.000 0.232 35 R C 2.324 178.685 176.300 0.101 0.000 1.126 35 R CA 1.520 57.671 56.100 0.085 0.000 0.963 35 R CB -0.721 29.623 30.300 0.073 0.000 0.858 35 R HN 0.281 nan 8.270 nan 0.000 0.435 36 F N 2.645 122.606 119.950 0.019 0.000 2.069 36 F HA -0.197 4.331 4.527 0.001 0.000 0.298 36 F C 2.228 178.039 175.800 0.019 0.000 1.113 36 F CA 1.630 59.639 58.000 0.015 0.000 1.214 36 F CB -0.011 39.017 39.000 0.046 0.000 0.978 36 F HN -0.076 nan 8.300 nan 0.000 0.474 37 E N -0.393 119.924 120.200 0.196 0.000 2.204 37 E HA -0.125 4.225 4.350 0.001 0.000 0.194 37 E C 2.212 178.810 176.600 -0.003 0.000 0.989 37 E CA 1.466 57.925 56.400 0.098 0.000 0.824 37 E CB -0.765 29.032 29.700 0.161 0.000 0.756 37 E HN 0.430 nan 8.360 nan 0.000 0.477 38 T N 1.237 115.790 114.554 -0.002 0.000 2.701 38 T HA -0.064 4.287 4.350 0.001 0.000 0.263 38 T C 1.970 176.638 174.700 -0.055 0.000 1.040 38 T CA 1.558 63.652 62.100 -0.011 0.000 1.147 38 T CB -0.161 68.712 68.868 0.009 0.000 0.865 38 T HN 0.280 nan 8.240 nan 0.000 0.426 39 A N 0.988 123.743 122.820 -0.107 0.000 2.014 39 A HA 0.071 4.392 4.320 0.001 0.000 0.218 39 A C 2.192 179.631 177.584 -0.241 0.000 1.163 39 A CA 0.891 52.836 52.037 -0.153 0.000 0.652 39 A CB -0.681 18.226 19.000 -0.156 0.000 0.808 39 A HN 0.394 nan 8.150 nan 0.000 0.449 40 L N -0.021 120.989 121.223 -0.355 0.000 2.012 40 L HA -0.112 4.228 4.340 0.001 0.000 0.210 40 L C 2.623 179.418 176.870 -0.125 0.000 1.073 40 L CA 2.384 56.991 54.840 -0.389 0.000 0.748 40 L CB -0.812 40.967 42.059 -0.467 0.000 0.891 40 L HN 0.318 nan 8.230 nan 0.000 0.431 41 A N -1.416 121.406 122.820 0.003 0.000 1.930 41 A HA -0.230 4.091 4.320 0.001 0.000 0.217 41 A C 2.228 179.859 177.584 0.078 0.000 1.175 41 A CA 1.669 53.825 52.037 0.197 0.000 0.627 41 A CB -0.551 18.578 19.000 0.216 0.000 0.815 41 A HN 0.657 nan 8.150 nan 0.000 0.443 42 Q N -0.799 118.995 119.800 -0.010 0.000 2.079 42 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 42 Q C 2.383 178.320 176.000 -0.105 0.000 0.974 42 Q CA 1.371 57.145 55.803 -0.047 0.000 0.840 42 Q CB -0.317 28.391 28.738 -0.050 0.000 0.898 42 Q HN 0.693 nan 8.270 nan 0.000 0.430 43 A N 0.822 123.559 122.820 -0.138 0.000 1.929 43 A HA -0.189 4.132 4.320 0.001 0.000 0.216 43 A C 1.742 179.222 177.584 -0.173 0.000 1.176 43 A CA 1.265 53.210 52.037 -0.153 0.000 0.628 43 A CB -0.265 18.619 19.000 -0.194 0.000 0.816 43 A HN 0.306 nan 8.150 nan 0.000 0.444 44 E N -0.234 119.834 120.200 -0.219 0.000 2.107 44 E HA -0.052 4.299 4.350 0.001 0.000 0.191 44 E C 2.257 178.502 176.600 -0.592 0.000 0.982 44 E CA 0.834 57.029 56.400 -0.342 0.000 0.809 44 E CB -0.233 29.295 29.700 -0.286 0.000 0.756 44 E HN 0.602 nan 8.360 nan 0.000 0.459 45 A N 1.268 123.703 122.820 -0.643 0.000 1.969 45 A HA -0.202 4.119 4.320 0.001 0.000 0.218 45 A C 2.023 179.469 177.584 -0.231 0.000 1.169 45 A CA 1.465 53.221 52.037 -0.469 0.000 0.635 45 A CB -0.281 18.583 19.000 -0.226 0.000 0.810 45 A HN 0.106 nan 8.150 nan 0.000 0.445 46 E N 0.518 120.612 120.200 -0.176 0.000 2.110 46 E HA -0.032 4.319 4.350 0.001 0.000 0.193 46 E C 1.542 178.081 176.600 -0.101 0.000 0.988 46 E CA 1.344 57.678 56.400 -0.111 0.000 0.804 46 E CB -0.354 29.292 29.700 -0.090 0.000 0.745 46 E HN 0.459 nan 8.360 nan 0.000 0.458 47 A N -0.516 122.230 122.820 -0.123 0.000 2.370 47 A HA 0.264 4.584 4.320 0.001 0.000 0.238 47 A C 0.566 178.092 177.584 -0.097 0.000 1.289 47 A CA 0.606 52.589 52.037 -0.090 0.000 0.885 47 A CB -0.356 18.603 19.000 -0.068 0.000 0.961 47 A HN 0.125 nan 8.150 nan 0.000 0.499 48 S N -0.727 114.896 115.700 -0.129 0.000 3.587 48 S HA -0.183 4.288 4.470 0.001 0.000 0.337 48 S C 1.007 175.536 174.600 -0.118 0.000 1.119 48 S CA 0.815 58.949 58.200 -0.110 0.000 0.976 48 S CB -2.023 61.143 63.200 -0.057 0.000 0.922 48 S HN 0.598 nan 8.310 nan 0.000 0.503 49 I N -0.142 120.302 120.570 -0.210 0.000 2.202 49 I HA 0.034 4.205 4.170 0.001 0.000 0.242 49 I C 1.228 177.287 176.117 -0.096 0.000 1.091 49 I CA 1.849 63.053 61.300 -0.160 0.000 1.368 49 I CB -0.695 37.199 38.000 -0.175 0.000 1.058 49 I HN 0.626 nan 8.210 nan 0.000 0.410 50 F N -0.783 119.138 119.950 -0.048 0.000 2.706 50 F HA 0.810 5.338 4.527 0.001 0.000 0.328 50 F C 0.078 175.854 175.800 -0.040 0.000 1.123 50 F CA -1.661 56.301 58.000 -0.063 0.000 0.978 50 F CB 0.433 39.376 39.000 -0.096 0.000 1.404 50 F HN -0.180 nan 8.300 nan 0.000 0.497 51 A N 0.463 123.433 122.820 0.251 0.000 2.313 51 A HA 0.296 4.617 4.320 0.001 0.000 0.261 51 A C 0.631 178.311 177.584 0.160 0.000 1.090 51 A CA -0.111 52.003 52.037 0.129 0.000 0.807 51 A CB -0.137 18.913 19.000 0.083 0.000 1.055 51 A HN 0.836 nan 8.150 nan 0.000 0.492 52 D N 0.132 120.578 120.400 0.076 0.000 2.178 52 D HA -0.130 4.511 4.640 0.001 0.000 0.201 52 D C 1.288 177.634 176.300 0.076 0.000 0.980 52 D CA 1.928 55.966 54.000 0.063 0.000 0.842 52 D CB -0.293 40.523 40.800 0.026 0.000 0.948 52 D HN 0.757 nan 8.370 nan 0.000 0.472 53 D N 0.430 120.868 120.400 0.063 0.000 2.224 53 D HA -0.116 4.525 4.640 0.001 0.000 0.205 53 D C 1.579 177.900 176.300 0.037 0.000 0.965 53 D CA 0.743 54.767 54.000 0.040 0.000 0.852 53 D CB -0.505 40.309 40.800 0.023 0.000 0.947 53 D HN 0.234 nan 8.370 nan 0.000 0.494 54 E N 0.143 120.378 120.200 0.059 0.000 2.158 54 E HA 0.067 4.418 4.350 0.001 0.000 0.191 54 E C 2.115 178.728 176.600 0.021 0.000 0.982 54 E CA 0.766 57.158 56.400 -0.014 0.000 0.823 54 E CB -0.041 29.589 29.700 -0.117 0.000 0.766 54 E HN 0.394 nan 8.360 nan 0.000 0.468 55 A N 1.211 124.151 122.820 0.200 0.000 2.014 55 A HA -0.170 4.150 4.320 0.001 0.000 0.218 55 A C 1.992 179.634 177.584 0.097 0.000 1.163 55 A CA 1.346 53.523 52.037 0.234 0.000 0.652 55 A CB -0.219 18.956 19.000 0.291 0.000 0.808 55 A HN 0.141 nan 8.150 nan 0.000 0.449 56 E N 0.721 120.960 120.200 0.066 0.000 2.051 56 E HA -0.075 4.276 4.350 0.001 0.000 0.192 56 E C 1.927 178.540 176.600 0.020 0.000 0.991 56 E CA 1.697 58.118 56.400 0.035 0.000 0.799 56 E CB -0.465 29.252 29.700 0.027 0.000 0.748 56 E HN 0.427 nan 8.360 nan 0.000 0.449 57 A N 0.421 123.246 122.820 0.009 0.000 1.972 57 A HA -0.091 4.229 4.320 0.001 0.000 0.219 57 A C 2.309 179.885 177.584 -0.013 0.000 1.169 57 A CA 1.423 53.455 52.037 -0.008 0.000 0.635 57 A CB -0.641 18.343 19.000 -0.025 0.000 0.810 57 A HN 0.378 nan 8.150 nan 0.000 0.446 58 I N -0.838 119.724 120.570 -0.013 0.000 2.202 58 I HA -0.186 3.984 4.170 0.001 0.000 0.242 58 I C 2.357 178.477 176.117 0.004 0.000 1.091 58 I CA 0.966 62.258 61.300 -0.014 0.000 1.368 58 I CB -0.427 37.570 38.000 -0.006 0.000 1.058 58 I HN 0.135 nan 8.210 nan 0.000 0.410 59 V N 1.103 121.029 119.914 0.019 0.000 2.287 59 V HA -0.305 3.815 4.120 0.001 0.000 0.248 59 V C 2.660 178.769 176.094 0.023 0.000 1.053 59 V CA 2.527 64.840 62.300 0.021 0.000 1.027 59 V CB -0.723 31.113 31.823 0.022 0.000 0.646 59 V HN 0.624 nan 8.190 nan 0.000 0.447 60 S N 0.111 115.824 115.700 0.021 0.000 2.436 60 S HA -0.005 4.465 4.470 0.001 0.000 0.228 60 S C 2.032 176.651 174.600 0.031 0.000 1.014 60 S CA 1.022 59.237 58.200 0.024 0.000 0.950 60 S CB -0.425 62.786 63.200 0.018 0.000 0.784 60 S HN 0.534 nan 8.310 nan 0.000 0.504 61 G N 1.774 110.589 108.800 0.024 0.000 2.421 61 G HA2 0.078 4.038 3.960 0.001 0.000 0.217 61 G HA3 0.078 4.038 3.960 0.001 0.000 0.217 61 G C 1.356 176.293 174.900 0.061 0.000 1.143 61 G CA 0.527 45.646 45.100 0.031 0.000 0.784 61 G HN 0.511 nan 8.290 nan 0.000 0.541 62 L N 0.637 121.889 121.223 0.048 0.000 2.492 62 L HA 0.106 4.446 4.340 0.001 0.000 0.223 62 L C 2.834 179.789 176.870 0.141 0.000 1.132 62 L CA 0.072 54.965 54.840 0.089 0.000 0.850 62 L CB 0.029 42.104 42.059 0.026 0.000 0.966 62 L HN 0.164 nan 8.230 nan 0.000 0.454 63 S N 0.606 116.362 115.700 0.092 0.000 2.368 63 S HA -0.148 4.323 4.470 0.001 0.000 0.224 63 S C 1.273 175.923 174.600 0.083 0.000 1.029 63 S CA 1.223 59.469 58.200 0.076 0.000 0.988 63 S CB -0.061 63.167 63.200 0.047 0.000 0.838 63 S HN 0.585 nan 8.310 nan 0.000 0.462 64 E N 0.285 120.539 120.200 0.091 0.000 2.336 64 E HA 0.203 4.553 4.350 0.001 0.000 0.214 64 E C -0.402 176.274 176.600 0.127 0.000 1.144 64 E CA -0.422 56.024 56.400 0.077 0.000 1.294 64 E CB -0.197 29.534 29.700 0.052 0.000 1.263 64 E HN 0.391 nan 8.360 nan 0.000 0.439 65 F N 2.060 122.012 119.950 0.004 0.000 2.420 65 F HA 0.609 5.136 4.527 0.001 0.000 0.342 65 F C -0.774 175.027 175.800 0.002 0.000 1.113 65 F CA -1.106 56.896 58.000 0.004 0.000 1.059 65 F CB 1.203 40.208 39.000 0.007 0.000 1.128 65 F HN 0.039 nan 8.300 nan 0.000 0.475 66 A N 4.699 127.049 122.820 -0.782 0.000 2.386 66 A HA 0.857 5.178 4.320 0.001 0.000 0.311 66 A C -1.173 175.816 177.584 -0.992 0.000 1.068 66 A CA -0.457 51.116 52.037 -0.774 0.000 0.743 66 A CB 0.911 19.712 19.000 -0.333 0.000 1.258 66 A HN 1.256 nan 8.150 nan 0.000 0.429 67 A N 1.327 123.696 122.820 -0.752 0.000 2.327 67 A HA 0.555 4.876 4.320 0.001 0.000 0.283 67 A C -0.296 177.187 177.584 -0.169 0.000 1.127 67 A CA -0.337 51.462 52.037 -0.397 0.000 0.810 67 A CB 0.295 19.196 19.000 -0.164 0.000 1.066 67 A HN 0.761 nan 8.150 nan 0.000 0.492 68 D N 2.650 123.011 120.400 -0.065 0.000 2.393 68 D HA 0.191 4.832 4.640 0.001 0.000 0.232 68 D C 0.837 177.133 176.300 -0.007 0.000 1.192 68 D CA -0.240 53.744 54.000 -0.027 0.000 0.882 68 D CB 0.685 41.490 40.800 0.008 0.000 1.038 68 D HN 0.433 nan 8.370 nan 0.000 0.499 69 M N 3.206 122.794 119.600 -0.020 0.000 2.175 69 M HA -0.145 4.336 4.480 0.001 0.000 0.264 69 M C 1.978 178.283 176.300 0.008 0.000 1.063 69 M CA 1.222 56.516 55.300 -0.010 0.000 1.119 69 M CB -0.321 32.267 32.600 -0.020 0.000 1.377 69 M HN 0.369 nan 8.290 nan 0.000 0.415 70 S N -0.178 115.527 115.700 0.008 0.000 2.359 70 S HA -0.159 4.311 4.470 0.001 0.000 0.224 70 S C 2.064 176.696 174.600 0.053 0.000 1.035 70 S CA 1.721 59.933 58.200 0.019 0.000 1.018 70 S CB -0.600 62.602 63.200 0.003 0.000 0.876 70 S HN 0.610 nan 8.310 nan 0.000 0.448 71 A N 1.462 124.316 122.820 0.057 0.000 1.902 71 A HA 0.098 4.419 4.320 0.001 0.000 0.217 71 A C 2.308 179.949 177.584 0.095 0.000 1.181 71 A CA 1.436 53.533 52.037 0.100 0.000 0.623 71 A CB -0.842 18.208 19.000 0.083 0.000 0.818 71 A HN 0.594 nan 8.150 nan 0.000 0.443 72 L N -1.030 120.227 121.223 0.057 0.000 2.012 72 L HA -0.217 4.123 4.340 0.001 0.000 0.210 72 L C 2.854 179.740 176.870 0.025 0.000 1.073 72 L CA 1.808 56.668 54.840 0.033 0.000 0.748 72 L CB -0.549 41.522 42.059 0.019 0.000 0.891 72 L HN 0.451 nan 8.230 nan 0.000 0.431 73 R N -0.582 119.941 120.500 0.038 0.000 2.091 73 R HA -0.227 4.113 4.340 0.001 0.000 0.238 73 R C 2.381 178.724 176.300 0.071 0.000 1.136 73 R CA 1.720 57.844 56.100 0.041 0.000 0.959 73 R CB -0.485 29.840 30.300 0.041 0.000 0.856 73 R HN 0.505 nan 8.270 nan 0.000 0.437 74 H N -0.857 118.214 119.070 0.003 0.000 2.491 74 H HA -0.045 4.511 4.556 0.001 0.000 0.290 74 H C 1.582 176.916 175.328 0.010 0.000 1.050 74 H CA 1.237 57.289 56.048 0.006 0.000 1.309 74 H CB 0.166 29.932 29.762 0.006 0.000 1.392 74 H HN 0.400 nan 8.280 nan 0.000 0.554 75 G N 0.526 109.270 108.800 -0.094 0.000 2.394 75 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 75 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 75 G C 1.750 176.594 174.900 -0.093 0.000 1.165 75 G CA 0.823 45.850 45.100 -0.121 0.000 0.784 75 G HN 0.407 nan 8.290 nan 0.000 0.535 76 V N 0.392 120.278 119.914 -0.047 0.000 2.871 76 V HA 0.255 4.375 4.120 0.001 0.000 0.256 76 V C 2.795 178.877 176.094 -0.020 0.000 1.082 76 V CA 1.834 64.122 62.300 -0.020 0.000 1.105 76 V CB -0.344 31.477 31.823 -0.003 0.000 0.713 76 V HN 0.382 nan 8.190 nan 0.000 0.473 77 A N 0.375 123.174 122.820 -0.036 0.000 1.877 77 A HA -0.193 4.128 4.320 0.001 0.000 0.216 77 A C 2.404 179.950 177.584 -0.063 0.000 1.186 77 A CA 2.188 54.210 52.037 -0.025 0.000 0.620 77 A CB -0.640 18.374 19.000 0.024 0.000 0.822 77 A HN 0.602 nan 8.150 nan 0.000 0.443 78 K N -0.974 119.332 120.400 -0.156 0.000 2.044 78 K HA -0.124 4.197 4.320 0.001 0.000 0.204 78 K C 0.878 177.437 176.600 -0.068 0.000 1.049 78 K CA 1.597 57.800 56.287 -0.141 0.000 0.945 78 K CB -0.117 32.233 32.500 -0.251 0.000 0.724 78 K HN 0.405 nan 8.250 nan 0.000 0.440 79 D N -1.567 118.799 120.400 -0.056 0.000 2.338 79 D HA 0.072 4.712 4.640 0.001 0.000 0.208 79 D C 1.126 177.437 176.300 0.019 0.000 0.997 79 D CA 1.115 55.107 54.000 -0.014 0.000 0.880 79 D CB 0.902 41.696 40.800 -0.010 0.000 0.980 79 D HN 0.520 nan 8.370 nan 0.000 0.509 80 G N 0.307 109.122 108.800 0.024 0.000 2.194 80 G HA2 -0.220 3.740 3.960 0.001 0.000 0.236 80 G HA3 -0.220 3.740 3.960 0.001 0.000 0.236 80 G C 0.143 175.110 174.900 0.113 0.000 0.987 80 G CA 0.240 45.377 45.100 0.062 0.000 0.635 80 G HN 0.324 nan 8.290 nan 0.000 0.520 81 V N 0.317 120.280 119.914 0.081 0.000 3.048 81 V HA 0.458 4.579 4.120 0.001 0.000 0.303 81 V C 1.437 177.538 176.094 0.012 0.000 1.214 81 V CA -0.033 62.319 62.300 0.086 0.000 0.984 81 V CB 2.116 34.038 31.823 0.165 0.000 1.054 81 V HN 0.615 nan 8.190 nan 0.000 0.430 82 V N 2.759 122.652 119.914 -0.035 0.000 2.548 82 V HA -0.064 4.056 4.120 0.001 0.000 0.249 82 V C 2.168 178.240 176.094 -0.037 0.000 1.055 82 V CA 1.931 64.205 62.300 -0.044 0.000 1.065 82 V CB -0.608 31.175 31.823 -0.067 0.000 0.681 82 V HN 0.835 nan 8.190 nan 0.000 0.462 83 V N 1.221 121.110 119.914 -0.041 0.000 2.358 83 V HA -0.026 4.094 4.120 0.001 0.000 0.246 83 V C 0.399 176.425 176.094 -0.113 0.000 1.047 83 V CA 2.297 64.545 62.300 -0.087 0.000 1.035 83 V CB -1.289 30.469 31.823 -0.108 0.000 0.658 83 V HN 0.477 nan 8.190 nan 0.000 0.452 84 P HA -0.194 nan 4.420 nan 0.000 0.215 84 P C 1.669 178.943 177.300 -0.044 0.000 1.157 84 P CA 2.192 65.260 63.100 -0.053 0.000 0.874 84 P CB -0.050 31.640 31.700 -0.016 0.000 0.790 85 E N -0.539 119.644 120.200 -0.029 0.000 2.106 85 E HA -0.163 4.187 4.350 0.001 0.000 0.192 85 E C 1.781 178.385 176.600 0.007 0.000 0.984 85 E CA 0.817 57.213 56.400 -0.007 0.000 0.806 85 E CB -1.205 28.495 29.700 -0.001 0.000 0.750 85 E HN 0.027 nan 8.360 nan 0.000 0.458 86 L N 0.064 121.283 121.223 -0.007 0.000 2.056 86 L HA -0.082 4.258 4.340 0.001 0.000 0.207 86 L C 1.932 178.765 176.870 -0.062 0.000 1.078 86 L CA 1.416 56.267 54.840 0.017 0.000 0.749 86 L CB -0.429 41.636 42.059 0.009 0.000 0.901 86 L HN 0.184 nan 8.230 nan 0.000 0.433 87 I N -0.266 120.231 120.570 -0.121 0.000 2.252 87 I HA -0.234 3.937 4.170 0.001 0.000 0.245 87 I C 2.688 178.746 176.117 -0.099 0.000 1.102 87 I CA 1.206 62.415 61.300 -0.153 0.000 1.385 87 I CB -1.327 36.543 38.000 -0.217 0.000 1.064 87 I HN 0.419 nan 8.210 nan 0.000 0.414 88 R N 0.825 121.293 120.500 -0.052 0.000 2.091 88 R HA -0.199 4.142 4.340 0.001 0.000 0.238 88 R C 2.164 178.459 176.300 -0.008 0.000 1.136 88 R CA 1.510 57.599 56.100 -0.019 0.000 0.959 88 R CB -0.023 30.279 30.300 0.004 0.000 0.856 88 R HN 0.500 nan 8.270 nan 0.000 0.437 89 Q N -0.653 119.157 119.800 0.017 0.000 2.230 89 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 89 Q C 2.054 178.015 176.000 -0.064 0.000 0.963 89 Q CA 1.236 57.102 55.803 0.104 0.000 0.866 89 Q CB 0.086 29.002 28.738 0.296 0.000 0.931 89 Q HN 0.406 nan 8.270 nan 0.000 0.452 90 M N -0.314 119.084 119.600 -0.337 0.000 2.236 90 M HA -0.072 4.409 4.480 0.001 0.000 0.266 90 M C 1.965 178.101 176.300 -0.273 0.000 1.070 90 M CA 1.115 56.052 55.300 -0.605 0.000 1.137 90 M CB 0.063 32.326 32.600 -0.562 0.000 1.378 90 M HN 0.070 nan 8.290 nan 0.000 0.426 91 R N 0.103 120.516 120.500 -0.144 0.000 2.120 91 R HA -0.069 4.271 4.340 0.001 0.000 0.234 91 R C 2.241 178.513 176.300 -0.047 0.000 1.123 91 R CA 1.411 57.465 56.100 -0.076 0.000 0.975 91 R CB -0.473 29.801 30.300 -0.042 0.000 0.866 91 R HN 0.345 nan 8.270 nan 0.000 0.446 92 A N 1.233 124.038 122.820 -0.024 0.000 1.930 92 A HA -0.063 4.258 4.320 0.001 0.000 0.217 92 A C 2.291 179.892 177.584 0.029 0.000 1.175 92 A CA 1.569 53.615 52.037 0.016 0.000 0.627 92 A CB -0.393 18.638 19.000 0.052 0.000 0.815 92 A HN 0.372 nan 8.150 nan 0.000 0.443 93 A N -0.830 122.008 122.820 0.030 0.000 2.119 93 A HA 0.333 4.653 4.320 0.001 0.000 0.217 93 A C 0.740 178.335 177.584 0.018 0.000 1.153 93 A CA 0.805 52.882 52.037 0.067 0.000 0.692 93 A CB -0.287 18.794 19.000 0.136 0.000 0.799 93 A HN 0.321 nan 8.150 nan 0.000 0.458 94 V N 0.821 120.722 119.914 -0.022 0.000 2.347 94 V HA 0.557 4.677 4.120 0.001 0.000 0.280 94 V C 0.587 176.665 176.094 -0.027 0.000 1.021 94 V CA -0.736 61.546 62.300 -0.030 0.000 0.847 94 V CB 0.620 32.410 31.823 -0.056 0.000 0.990 94 V HN 0.454 nan 8.190 nan 0.000 0.444 95 A N 4.310 127.119 122.820 -0.019 0.000 2.445 95 A HA 0.711 5.032 4.320 0.001 0.000 0.242 95 A C 1.069 178.634 177.584 -0.032 0.000 1.075 95 A CA 0.795 52.821 52.037 -0.019 0.000 0.777 95 A CB -0.201 18.792 19.000 -0.011 0.000 1.013 95 A HN 2.106 nan 8.150 nan 0.000 0.493 96 G N 0.691 109.473 108.800 -0.029 0.000 2.593 96 G HA2 -0.174 3.787 3.960 0.001 0.000 0.237 96 G HA3 -0.174 3.787 3.960 0.001 0.000 0.237 96 G C 0.343 175.213 174.900 -0.050 0.000 1.312 96 G CA 0.284 45.362 45.100 -0.036 0.000 0.896 96 G HN 0.772 nan 8.290 nan 0.000 0.574 97 Q N -0.210 119.554 119.800 -0.061 0.000 2.425 97 Q HA 0.326 4.667 4.340 0.001 0.000 0.204 97 Q C 2.747 178.675 176.000 -0.120 0.000 0.933 97 Q CA 1.519 57.276 55.803 -0.077 0.000 0.939 97 Q CB -0.093 28.603 28.738 -0.069 0.000 1.044 97 Q HN 1.046 nan 8.270 nan 0.000 0.513 98 A N 0.488 123.230 122.820 -0.131 0.000 2.119 98 A HA 0.065 4.386 4.320 0.001 0.000 0.217 98 A C 2.174 179.650 177.584 -0.179 0.000 1.153 98 A CA 1.163 53.081 52.037 -0.197 0.000 0.692 98 A CB -0.246 18.655 19.000 -0.165 0.000 0.799 98 A HN 0.297 nan 8.150 nan 0.000 0.458 99 A N 0.562 123.313 122.820 -0.115 0.000 1.933 99 A HA -0.182 4.139 4.320 0.001 0.000 0.218 99 A C 1.597 179.134 177.584 -0.078 0.000 1.175 99 A CA 1.671 53.657 52.037 -0.085 0.000 0.628 99 A CB -0.432 18.534 19.000 -0.058 0.000 0.814 99 A HN 0.491 nan 8.150 nan 0.000 0.444 100 D N -0.054 120.292 120.400 -0.091 0.000 2.310 100 D HA -0.081 4.559 4.640 0.001 0.000 0.212 100 D C 1.181 177.432 176.300 -0.082 0.000 0.965 100 D CA 0.790 54.749 54.000 -0.068 0.000 0.879 100 D CB -0.093 40.661 40.800 -0.076 0.000 0.921 100 D HN 0.312 nan 8.370 nan 0.000 0.510 101 K N 0.565 120.851 120.400 -0.190 0.000 2.426 101 K HA 0.106 4.427 4.320 0.001 0.000 0.193 101 K C 0.661 177.235 176.600 -0.043 0.000 1.028 101 K CA -0.179 55.946 56.287 -0.270 0.000 1.047 101 K CB 0.291 32.295 32.500 -0.826 0.000 0.821 101 K HN 0.050 nan 8.250 nan 0.000 0.513 102 V N 1.751 121.666 119.914 0.002 0.000 2.686 102 V HA -0.028 4.092 4.120 0.001 0.000 0.295 102 V C 0.803 177.040 176.094 0.238 0.000 1.055 102 V CA 0.540 62.896 62.300 0.093 0.000 1.050 102 V CB 0.325 32.163 31.823 0.026 0.000 0.984 102 V HN 0.730 nan 8.190 nan 0.000 0.482 103 H N 3.082 122.243 119.070 0.151 0.000 3.631 103 H HA -0.248 4.309 4.556 0.001 0.000 0.202 103 H C -0.113 175.357 175.328 0.235 0.000 1.029 103 H CA 1.071 57.235 56.048 0.194 0.000 1.208 103 H CB -1.886 27.961 29.762 0.141 0.000 1.124 103 H HN 0.586 nan 8.280 nan 0.000 0.329 104 F N 0.836 120.846 119.950 0.100 0.000 2.602 104 F HA 0.283 4.810 4.527 0.001 0.000 0.385 104 F C 1.721 177.569 175.800 0.080 0.000 1.063 104 F CA 2.116 60.167 58.000 0.086 0.000 1.233 104 F CB 0.072 39.164 39.000 0.153 0.000 1.067 104 F HN 0.432 nan 8.300 nan 0.000 0.564 105 G N 3.421 111.751 108.800 -0.785 0.000 2.268 105 G HA2 -0.184 3.776 3.960 0.001 0.000 0.240 105 G HA3 -0.184 3.776 3.960 0.001 0.000 0.240 105 G C 0.046 174.744 174.900 -0.336 0.000 1.010 105 G CA -0.023 44.706 45.100 -0.619 0.000 0.618 105 G HN 1.316 nan 8.290 nan 0.000 0.516 106 A N -0.603 122.062 122.820 -0.258 0.000 2.294 106 A HA 0.906 5.226 4.320 0.001 0.000 0.330 106 A C 0.253 177.638 177.584 -0.332 0.000 1.133 106 A CA 0.920 52.846 52.037 -0.186 0.000 0.836 106 A CB 1.563 20.638 19.000 0.125 0.000 1.190 106 A HN 1.047 nan 8.150 nan 0.000 0.492 107 T N -1.001 113.506 114.554 -0.078 0.000 2.905 107 T HA 0.415 4.766 4.350 0.001 0.000 0.283 107 T C 1.488 176.295 174.700 0.177 0.000 1.031 107 T CA 0.284 62.415 62.100 0.053 0.000 1.002 107 T CB 1.243 70.079 68.868 -0.053 0.000 1.200 107 T HN 0.539 nan 8.240 nan 0.000 0.560 108 S N 0.423 116.212 115.700 0.148 0.000 2.359 108 S HA -0.155 4.315 4.470 0.001 0.000 0.224 108 S C 1.955 176.621 174.600 0.110 0.000 1.035 108 S CA 1.815 60.099 58.200 0.141 0.000 1.018 108 S CB -0.460 62.835 63.200 0.158 0.000 0.876 108 S HN 0.756 nan 8.310 nan 0.000 0.448 109 Q N 0.835 120.618 119.800 -0.028 0.000 2.181 109 Q HA -0.205 4.136 4.340 0.001 0.000 0.205 109 Q C 1.232 177.133 176.000 -0.165 0.000 0.980 109 Q CA 1.634 57.326 55.803 -0.184 0.000 0.862 109 Q CB -0.141 28.043 28.738 -0.925 0.000 0.905 109 Q HN 0.395 nan 8.270 nan 0.000 0.429 110 D N -0.184 120.122 120.400 -0.156 0.000 2.092 110 D HA -0.179 4.461 4.640 0.001 0.000 0.193 110 D C 1.821 177.789 176.300 -0.554 0.000 0.994 110 D CA 1.419 55.311 54.000 -0.180 0.000 0.828 110 D CB -0.460 40.356 40.800 0.027 0.000 0.963 110 D HN 0.186 nan 8.370 nan 0.000 0.450 111 V N 0.537 120.093 119.914 -0.598 0.000 2.548 111 V HA -0.133 3.987 4.120 0.001 0.000 0.249 111 V C 2.165 178.099 176.094 -0.265 0.000 1.055 111 V CA 0.940 62.823 62.300 -0.695 0.000 1.065 111 V CB -0.142 31.504 31.823 -0.295 0.000 0.681 111 V HN 0.142 nan 8.190 nan 0.000 0.462 112 I N -0.346 120.179 120.570 -0.075 0.000 2.235 112 I HA -0.103 4.068 4.170 0.001 0.000 0.241 112 I C 2.187 178.369 176.117 0.110 0.000 1.085 112 I CA 1.512 62.836 61.300 0.040 0.000 1.378 112 I CB -0.473 37.642 38.000 0.192 0.000 1.076 112 I HN 0.257 nan 8.210 nan 0.000 0.415 113 D N 0.496 121.006 120.400 0.184 0.000 2.178 113 D HA -0.139 4.501 4.640 0.001 0.000 0.201 113 D C 2.148 178.566 176.300 0.197 0.000 0.980 113 D CA 1.355 55.483 54.000 0.214 0.000 0.842 113 D CB -0.279 40.516 40.800 -0.008 0.000 0.948 113 D HN 0.243 nan 8.370 nan 0.000 0.472 114 T N -0.506 114.086 114.554 0.063 0.000 2.812 114 T HA -0.126 4.224 4.350 0.001 0.000 0.264 114 T C 1.995 176.761 174.700 0.110 0.000 1.042 114 T CA 1.351 63.526 62.100 0.124 0.000 1.140 114 T CB -0.211 68.709 68.868 0.087 0.000 0.870 114 T HN 0.081 nan 8.240 nan 0.000 0.445 115 S N 1.047 116.773 115.700 0.043 0.000 2.370 115 S HA -0.108 4.363 4.470 0.001 0.000 0.226 115 S C 2.051 176.671 174.600 0.034 0.000 1.033 115 S CA 1.007 59.225 58.200 0.029 0.000 1.011 115 S CB -0.516 62.679 63.200 -0.008 0.000 0.852 115 S HN 0.303 nan 8.310 nan 0.000 0.457 116 L N 1.467 122.742 121.223 0.087 0.000 1.989 116 L HA -0.036 4.305 4.340 0.001 0.000 0.211 116 L C 2.434 179.378 176.870 0.123 0.000 1.071 116 L CA 2.071 56.992 54.840 0.135 0.000 0.749 116 L CB -0.651 41.556 42.059 0.248 0.000 0.890 116 L HN 0.320 nan 8.230 nan 0.000 0.431 117 M N -1.274 118.439 119.600 0.189 0.000 2.175 117 M HA -0.165 4.316 4.480 0.001 0.000 0.264 117 M C 2.341 178.635 176.300 -0.011 0.000 1.063 117 M CA 1.526 56.936 55.300 0.184 0.000 1.119 117 M CB -1.063 31.734 32.600 0.329 0.000 1.377 117 M HN 0.316 nan 8.290 nan 0.000 0.415 118 L N -0.573 120.650 121.223 -0.001 0.000 1.970 118 L HA -0.261 4.080 4.340 0.001 0.000 0.212 118 L C 2.642 179.406 176.870 -0.177 0.000 1.071 118 L CA 1.554 56.351 54.840 -0.072 0.000 0.751 118 L CB -0.504 41.545 42.059 -0.016 0.000 0.889 118 L HN 0.266 nan 8.230 nan 0.000 0.432 119 R N -0.371 120.030 120.500 -0.165 0.000 2.092 119 R HA -0.088 4.253 4.340 0.001 0.000 0.231 119 R C 2.228 178.341 176.300 -0.313 0.000 1.119 119 R CA 0.920 56.866 56.100 -0.257 0.000 0.970 119 R CB -0.278 29.838 30.300 -0.307 0.000 0.864 119 R HN 0.308 nan 8.270 nan 0.000 0.440 120 L N 1.015 122.085 121.223 -0.256 0.000 2.191 120 L HA -0.168 4.173 4.340 0.001 0.000 0.212 120 L C 2.575 179.044 176.870 -0.669 0.000 1.103 120 L CA 1.236 55.924 54.840 -0.253 0.000 0.769 120 L CB -0.352 41.637 42.059 -0.116 0.000 0.908 120 L HN 0.227 nan 8.230 nan 0.000 0.438 121 K N 0.456 120.248 120.400 -1.014 0.000 2.076 121 K HA -0.140 4.181 4.320 0.001 0.000 0.204 121 K C 2.157 178.472 176.600 -0.475 0.000 1.051 121 K CA 0.980 56.514 56.287 -1.255 0.000 0.949 121 K CB 0.005 31.935 32.500 -0.950 0.000 0.726 121 K HN 0.124 nan 8.250 nan 0.000 0.443 122 M N 0.974 120.383 119.600 -0.318 0.000 2.065 122 M HA -0.177 4.304 4.480 0.001 0.000 0.259 122 M C 2.385 178.616 176.300 -0.115 0.000 1.069 122 M CA 1.986 57.180 55.300 -0.177 0.000 1.110 122 M CB -0.387 32.111 32.600 -0.170 0.000 1.328 122 M HN 0.347 nan 8.290 nan 0.000 0.405 123 A N 0.251 122.999 122.820 -0.119 0.000 1.903 123 A HA -0.225 4.095 4.320 0.001 0.000 0.219 123 A C 2.313 179.956 177.584 0.099 0.000 1.191 123 A CA 2.407 54.449 52.037 0.007 0.000 0.638 123 A CB -1.247 17.805 19.000 0.087 0.000 0.823 123 A HN 0.573 nan 8.150 nan 0.000 0.451 124 A N -0.741 122.160 122.820 0.134 0.000 1.969 124 A HA -0.105 4.216 4.320 0.001 0.000 0.218 124 A C 1.886 179.574 177.584 0.173 0.000 1.169 124 A CA 1.508 53.707 52.037 0.270 0.000 0.635 124 A CB -0.453 18.849 19.000 0.503 0.000 0.810 124 A HN 0.674 nan 8.150 nan 0.000 0.445 125 E N -0.188 120.060 120.200 0.081 0.000 2.051 125 E HA -0.152 4.199 4.350 0.001 0.000 0.192 125 E C 1.831 178.467 176.600 0.059 0.000 0.991 125 E CA 1.297 57.736 56.400 0.065 0.000 0.799 125 E CB -0.284 29.427 29.700 0.018 0.000 0.748 125 E HN 0.697 nan 8.360 nan 0.000 0.449 126 I N 0.954 121.549 120.570 0.042 0.000 2.226 126 I HA -0.265 3.906 4.170 0.001 0.000 0.245 126 I C 2.358 178.507 176.117 0.054 0.000 1.100 126 I CA 1.021 62.343 61.300 0.036 0.000 1.374 126 I CB -0.183 37.828 38.000 0.019 0.000 1.057 126 I HN 0.102 nan 8.210 nan 0.000 0.413 127 I N 0.721 121.338 120.570 0.079 0.000 2.286 127 I HA -0.287 3.884 4.170 0.001 0.000 0.248 127 I C 2.741 178.911 176.117 0.087 0.000 1.115 127 I CA 1.318 62.668 61.300 0.082 0.000 1.392 127 I CB -0.415 37.643 38.000 0.096 0.000 1.065 127 I HN 0.193 nan 8.210 nan 0.000 0.418 128 A N 0.174 123.056 122.820 0.103 0.000 1.930 128 A HA -0.164 4.156 4.320 0.001 0.000 0.217 128 A C 2.366 180.001 177.584 0.086 0.000 1.175 128 A CA 2.162 54.261 52.037 0.103 0.000 0.627 128 A CB -0.952 18.120 19.000 0.120 0.000 0.815 128 A HN 0.355 nan 8.150 nan 0.000 0.443 129 T N -0.062 114.537 114.554 0.074 0.000 2.746 129 T HA -0.134 4.217 4.350 0.001 0.000 0.267 129 T C 2.047 176.793 174.700 0.076 0.000 1.039 129 T CA 1.543 63.682 62.100 0.066 0.000 1.142 129 T CB -0.223 68.669 68.868 0.040 0.000 0.866 129 T HN 0.514 nan 8.240 nan 0.000 0.444 130 R N 0.224 120.761 120.500 0.062 0.000 2.090 130 R HA 0.091 4.431 4.340 0.001 0.000 0.228 130 R C 2.328 178.690 176.300 0.103 0.000 1.110 130 R CA 0.607 56.747 56.100 0.067 0.000 0.973 130 R CB -0.641 29.682 30.300 0.038 0.000 0.869 130 R HN 0.216 nan 8.270 nan 0.000 0.440 131 L N 0.832 122.107 121.223 0.087 0.000 2.012 131 L HA -0.076 4.265 4.340 0.001 0.000 0.210 131 L C 2.185 179.101 176.870 0.077 0.000 1.073 131 L CA 2.075 56.964 54.840 0.082 0.000 0.748 131 L CB -1.171 40.939 42.059 0.086 0.000 0.891 131 L HN 0.229 nan 8.230 nan 0.000 0.431 132 G N -2.453 106.399 108.800 0.087 0.000 2.421 132 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 132 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 132 G C 1.665 176.610 174.900 0.076 0.000 1.143 132 G CA 0.635 45.778 45.100 0.071 0.000 0.784 132 G HN 0.571 nan 8.290 nan 0.000 0.541 133 H N 0.031 119.111 119.070 0.017 0.000 2.395 133 H HA 0.037 4.594 4.556 0.001 0.000 0.299 133 H C 2.387 177.718 175.328 0.004 0.000 1.070 133 H CA 1.171 57.227 56.048 0.013 0.000 1.356 133 H CB 0.073 29.845 29.762 0.016 0.000 1.401 133 H HN 0.271 nan 8.280 nan 0.000 0.524 134 L N 0.936 122.220 121.223 0.101 0.000 2.109 134 L HA -0.055 4.285 4.340 0.001 0.000 0.207 134 L C 2.385 179.224 176.870 -0.051 0.000 1.086 134 L CA 1.075 55.931 54.840 0.028 0.000 0.760 134 L CB -0.687 41.395 42.059 0.038 0.000 0.910 134 L HN 0.214 nan 8.230 nan 0.000 0.437 135 I N -0.283 120.266 120.570 -0.034 0.000 2.264 135 I HA -0.303 3.867 4.170 0.001 0.000 0.248 135 I C 1.935 178.015 176.117 -0.062 0.000 1.111 135 I CA 1.319 62.593 61.300 -0.044 0.000 1.382 135 I CB -0.426 37.562 38.000 -0.020 0.000 1.060 135 I HN 0.288 nan 8.210 nan 0.000 0.418 136 D N 0.191 120.537 120.400 -0.091 0.000 2.117 136 D HA -0.139 4.502 4.640 0.001 0.000 0.197 136 D C 2.237 178.462 176.300 -0.125 0.000 0.987 136 D CA 1.562 55.490 54.000 -0.119 0.000 0.829 136 D CB -0.333 40.357 40.800 -0.183 0.000 0.961 136 D HN 0.272 nan 8.370 nan 0.000 0.460 137 T N 0.833 115.293 114.554 -0.156 0.000 2.737 137 T HA -0.076 4.274 4.350 0.001 0.000 0.265 137 T C 1.876 176.548 174.700 -0.047 0.000 1.038 137 T CA 0.389 62.426 62.100 -0.104 0.000 1.144 137 T CB -0.148 68.669 68.868 -0.085 0.000 0.866 137 T HN -0.003 nan 8.240 nan 0.000 0.434 138 L N 1.203 122.389 121.223 -0.062 0.000 2.141 138 L HA 0.163 4.503 4.340 0.001 0.000 0.209 138 L C 2.671 179.549 176.870 0.014 0.000 1.094 138 L CA 1.290 56.108 54.840 -0.035 0.000 0.763 138 L CB -1.199 40.791 42.059 -0.115 0.000 0.908 138 L HN 0.361 nan 8.230 nan 0.000 0.437 139 G N -1.556 107.234 108.800 -0.015 0.000 2.448 139 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 139 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 139 G C 1.240 176.139 174.900 -0.001 0.000 1.135 139 G CA 0.462 45.556 45.100 -0.011 0.000 0.784 139 G HN 0.298 nan 8.290 nan 0.000 0.543 140 D N 0.581 120.978 120.400 -0.004 0.000 2.149 140 D HA -0.017 4.623 4.640 0.001 0.000 0.201 140 D C 2.658 178.977 176.300 0.032 0.000 0.972 140 D CA 0.358 54.361 54.000 0.007 0.000 0.835 140 D CB -0.122 40.674 40.800 -0.007 0.000 0.966 140 D HN 0.298 nan 8.370 nan 0.000 0.476 141 L N 0.431 121.685 121.223 0.052 0.000 2.093 141 L HA -0.048 4.293 4.340 0.001 0.000 0.208 141 L C 2.352 179.274 176.870 0.087 0.000 1.085 141 L CA 1.075 55.968 54.840 0.089 0.000 0.755 141 L CB -0.428 41.717 42.059 0.142 0.000 0.904 141 L HN -0.042 nan 8.230 nan 0.000 0.435 142 A N -0.123 122.738 122.820 0.068 0.000 2.119 142 A HA -0.098 4.223 4.320 0.001 0.000 0.216 142 A C 2.470 180.051 177.584 -0.004 0.000 1.152 142 A CA 1.348 53.398 52.037 0.022 0.000 0.708 142 A CB -0.342 18.654 19.000 -0.006 0.000 0.805 142 A HN 0.506 nan 8.150 nan 0.000 0.460 143 S N -0.289 115.422 115.700 0.018 0.000 2.404 143 S HA -0.077 4.393 4.470 0.001 0.000 0.223 143 S C 2.060 176.697 174.600 0.061 0.000 1.040 143 S CA 0.786 59.005 58.200 0.031 0.000 0.957 143 S CB -0.454 62.764 63.200 0.030 0.000 0.826 143 S HN 0.593 nan 8.310 nan 0.000 0.491 144 R N 1.393 121.926 120.500 0.055 0.000 2.070 144 R HA -0.077 4.264 4.340 0.001 0.000 0.232 144 R C 0.674 177.019 176.300 0.075 0.000 1.138 144 R CA 2.051 58.188 56.100 0.062 0.000 0.936 144 R CB -0.354 29.977 30.300 0.053 0.000 0.839 144 R HN 0.366 nan 8.270 nan 0.000 0.429 145 D N -1.085 119.356 120.400 0.068 0.000 2.363 145 D HA 0.086 4.727 4.640 0.001 0.000 0.214 145 D C 1.275 177.602 176.300 0.045 0.000 1.093 145 D CA 0.392 54.432 54.000 0.068 0.000 0.837 145 D CB 0.712 41.555 40.800 0.072 0.000 0.948 145 D HN 0.486 nan 8.370 nan 0.000 0.507 146 G N 0.085 108.891 108.800 0.010 0.000 2.498 146 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 146 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 146 G C 1.107 175.868 174.900 -0.232 0.000 1.119 146 G CA 0.689 45.718 45.100 -0.117 0.000 0.766 146 G HN 0.367 nan 8.290 nan 0.000 0.552 147 H N -0.403 118.666 119.070 -0.001 0.000 2.563 147 H HA 0.259 4.815 4.556 0.001 0.000 0.264 147 H C 0.841 176.169 175.328 -0.001 0.000 0.957 147 H CA -0.054 55.992 56.048 -0.004 0.000 1.173 147 H CB 0.412 30.172 29.762 -0.003 0.000 1.420 147 H HN 0.168 nan 8.280 nan 0.000 0.551 148 K N 2.160 122.613 120.400 0.087 0.000 2.382 148 K HA 0.077 4.398 4.320 0.001 0.000 0.275 148 K C -2.554 174.065 176.600 0.032 0.000 1.009 148 K CA -1.568 54.754 56.287 0.058 0.000 0.970 148 K CB 0.318 32.850 32.500 0.054 0.000 0.934 148 K HN 0.046 nan 8.250 nan 0.000 0.479 149 P HA 0.173 nan 4.420 nan 0.000 0.275 149 P C -0.692 176.620 177.300 0.020 0.000 1.227 149 P CA -0.071 63.039 63.100 0.016 0.000 0.781 149 P CB 0.655 32.364 31.700 0.015 0.000 0.906 150 L N 1.579 122.809 121.223 0.012 0.000 2.354 150 L HA 0.398 4.739 4.340 0.001 0.000 0.269 150 L C 0.177 177.053 176.870 0.010 0.000 1.005 150 L CA -0.684 54.174 54.840 0.030 0.000 0.819 150 L CB 2.190 44.270 42.059 0.034 0.000 1.311 150 L HN 0.212 nan 8.230 nan 0.000 0.423 151 T N 1.662 116.230 114.554 0.023 0.000 2.737 151 T HA 0.246 4.597 4.350 0.001 0.000 0.296 151 T C 0.467 175.110 174.700 -0.094 0.000 0.922 151 T CA -0.327 61.727 62.100 -0.076 0.000 1.079 151 T CB 0.903 69.702 68.868 -0.115 0.000 0.892 151 T HN 0.706 nan 8.240 nan 0.000 0.514 152 G N 2.245 110.960 108.800 -0.140 0.000 2.483 152 G HA2 0.420 4.380 3.960 0.001 0.000 0.248 152 G HA3 0.420 4.380 3.960 0.001 0.000 0.248 152 G C -1.204 173.554 174.900 -0.235 0.000 1.248 152 G CA -0.308 44.741 45.100 -0.084 0.000 0.838 152 G HN 0.699 nan 8.290 nan 0.000 0.566 153 Y N 0.168 120.473 120.300 0.009 0.000 2.332 153 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 153 Y C 0.521 176.428 175.900 0.012 0.000 0.978 153 Y CA -0.744 57.364 58.100 0.013 0.000 1.205 153 Y CB 2.286 40.759 38.460 0.021 0.000 1.131 153 Y HN 0.657 nan 8.280 nan 0.000 0.462 154 T N 0.535 115.155 114.554 0.110 0.000 2.770 154 T HA 0.477 4.828 4.350 0.001 0.000 0.283 154 T C -0.048 174.700 174.700 0.080 0.000 0.988 154 T CA -1.044 61.103 62.100 0.077 0.000 0.957 154 T CB 0.982 69.869 68.868 0.032 0.000 0.930 154 T HN 0.744 nan 8.240 nan 0.000 0.443 155 R N 3.248 123.793 120.500 0.074 0.000 3.264 155 R HA -0.160 4.180 4.340 0.001 0.000 0.251 155 R C 0.169 176.512 176.300 0.073 0.000 0.971 155 R CA 0.346 56.483 56.100 0.061 0.000 0.658 155 R CB -1.589 28.736 30.300 0.042 0.000 1.095 155 R HN 0.822 nan 8.270 nan 0.000 0.443 156 M N -2.655 117.004 119.600 0.098 0.000 2.751 156 M HA -0.231 4.250 4.480 0.001 0.000 0.199 156 M C -0.396 175.999 176.300 0.158 0.000 0.550 156 M CA 1.607 56.969 55.300 0.103 0.000 0.640 156 M CB -1.689 30.940 32.600 0.049 0.000 2.351 156 M HN 0.474 nan 8.290 nan 0.000 0.613 157 Q N -0.803 119.117 119.800 0.200 0.000 2.423 157 Q HA 0.782 5.123 4.340 0.001 0.000 0.278 157 Q C -0.165 175.905 176.000 0.116 0.000 1.097 157 Q CA -0.239 55.671 55.803 0.178 0.000 0.809 157 Q CB 2.339 31.120 28.738 0.072 0.000 1.391 157 Q HN 0.384 nan 8.270 nan 0.000 0.428 158 A N 0.956 123.729 122.820 -0.079 0.000 2.524 158 A HA 0.509 4.829 4.320 0.001 0.000 0.250 158 A C -0.048 177.385 177.584 -0.251 0.000 1.078 158 A CA 0.670 52.418 52.037 -0.482 0.000 0.761 158 A CB 0.002 18.757 19.000 -0.409 0.000 1.012 158 A HN 0.726 nan 8.150 nan 0.000 0.500 159 A N 2.499 125.156 122.820 -0.271 0.000 2.869 159 A HA 0.776 5.096 4.320 0.001 0.000 0.244 159 A C 0.475 177.976 177.584 -0.139 0.000 1.374 159 A CA -0.327 51.625 52.037 -0.142 0.000 0.913 159 A CB -0.228 18.717 19.000 -0.092 0.000 1.589 159 A HN 1.436 nan 8.150 nan 0.000 0.485 160 I N -1.287 119.229 120.570 -0.089 0.000 2.938 160 I HA 0.507 4.677 4.170 0.001 0.000 0.285 160 I C 0.775 176.844 176.117 -0.080 0.000 1.182 160 I CA -0.164 61.091 61.300 -0.074 0.000 1.388 160 I CB -0.031 37.940 38.000 -0.049 0.000 1.390 160 I HN 0.546 nan 8.210 nan 0.000 0.600 161 G N 4.652 113.413 108.800 -0.064 0.000 2.398 161 G HA2 0.454 4.415 3.960 0.001 0.000 0.246 161 G HA3 0.454 4.415 3.960 0.001 0.000 0.246 161 G C -0.203 174.672 174.900 -0.043 0.000 1.289 161 G CA -0.609 44.459 45.100 -0.054 0.000 0.869 161 G HN 0.867 nan 8.290 nan 0.000 0.543 162 I N -0.494 120.052 120.570 -0.040 0.000 3.540 162 I HA 0.863 5.033 4.170 0.001 0.000 0.288 162 I C 0.465 176.561 176.117 -0.036 0.000 1.169 162 I CA -1.103 60.173 61.300 -0.040 0.000 1.038 162 I CB 2.009 39.980 38.000 -0.048 0.000 1.338 162 I HN 0.530 nan 8.210 nan 0.000 0.507 163 T N -1.471 113.052 114.554 -0.051 0.000 2.937 163 T HA 0.437 4.787 4.350 0.001 0.000 0.283 163 T C 0.838 175.490 174.700 -0.081 0.000 1.012 163 T CA -0.641 61.425 62.100 -0.056 0.000 0.997 163 T CB 1.668 70.492 68.868 -0.073 0.000 1.136 163 T HN 0.394 nan 8.240 nan 0.000 0.551 164 V N 1.183 121.051 119.914 -0.076 0.000 2.358 164 V HA -0.047 4.074 4.120 0.001 0.000 0.246 164 V C 3.157 179.149 176.094 -0.170 0.000 1.047 164 V CA 2.254 64.500 62.300 -0.090 0.000 1.035 164 V CB -1.552 30.254 31.823 -0.029 0.000 0.658 164 V HN 1.060 nan 8.190 nan 0.000 0.452 165 A N -0.115 122.599 122.820 -0.177 0.000 1.978 165 A HA -0.265 4.056 4.320 0.001 0.000 0.220 165 A C 1.963 179.423 177.584 -0.207 0.000 1.170 165 A CA 2.027 53.944 52.037 -0.199 0.000 0.636 165 A CB -0.539 18.325 19.000 -0.226 0.000 0.810 165 A HN 0.584 nan 8.150 nan 0.000 0.448 166 D N -0.876 119.412 120.400 -0.185 0.000 2.144 166 D HA -0.121 4.520 4.640 0.001 0.000 0.200 166 D C 2.115 178.275 176.300 -0.233 0.000 0.978 166 D CA 1.524 55.421 54.000 -0.171 0.000 0.833 166 D CB -0.192 40.535 40.800 -0.121 0.000 0.961 166 D HN 0.502 nan 8.370 nan 0.000 0.470 167 R N 1.252 121.572 120.500 -0.299 0.000 2.093 167 R HA 0.070 4.411 4.340 0.001 0.000 0.224 167 R C 1.965 177.723 176.300 -0.904 0.000 1.101 167 R CA 1.434 57.265 56.100 -0.449 0.000 0.979 167 R CB -0.462 29.629 30.300 -0.349 0.000 0.877 167 R HN 0.017 nan 8.270 nan 0.000 0.441 168 A N 0.371 122.663 122.820 -0.880 0.000 2.067 168 A HA 0.086 4.406 4.320 0.001 0.000 0.219 168 A C 2.264 179.566 177.584 -0.470 0.000 1.158 168 A CA 1.258 52.731 52.037 -0.940 0.000 0.661 168 A CB -0.741 18.008 19.000 -0.419 0.000 0.801 168 A HN 0.491 nan 8.150 nan 0.000 0.452 169 A N -0.319 122.295 122.820 -0.342 0.000 1.972 169 A HA 0.112 4.433 4.320 0.001 0.000 0.219 169 A C 2.279 179.764 177.584 -0.166 0.000 1.169 169 A CA 1.694 53.613 52.037 -0.197 0.000 0.635 169 A CB -1.135 17.772 19.000 -0.155 0.000 0.810 169 A HN 0.703 nan 8.150 nan 0.000 0.446 170 G N -1.788 106.865 108.800 -0.245 0.000 2.471 170 G HA2 -0.122 3.839 3.960 0.001 0.000 0.219 170 G HA3 -0.122 3.839 3.960 0.001 0.000 0.219 170 G C 1.235 176.176 174.900 0.068 0.000 1.125 170 G CA 0.838 45.869 45.100 -0.114 0.000 0.775 170 G HN 0.626 nan 8.290 nan 0.000 0.548 171 W N 0.005 121.304 121.300 -0.002 0.000 2.574 171 W HA 0.370 5.030 4.660 0.000 0.000 0.282 171 W C 2.221 178.670 176.519 -0.116 0.000 1.197 171 W CA -0.350 56.966 57.345 -0.047 0.000 1.376 171 W CB -0.776 28.620 29.460 -0.106 0.000 1.091 171 W HN 0.153 nan 8.180 nan 0.000 0.569 172 I N 0.518 121.140 120.570 0.088 0.000 2.339 172 I HA -0.094 4.076 4.170 0.001 0.000 0.245 172 I C 2.614 178.707 176.117 -0.040 0.000 1.096 172 I CA 1.263 62.564 61.300 0.003 0.000 1.408 172 I CB -0.974 37.017 38.000 -0.015 0.000 1.092 172 I HN -0.208 nan 8.210 nan 0.000 0.423 173 A N 1.611 124.401 122.820 -0.051 0.000 1.908 173 A HA -0.109 4.211 4.320 0.001 0.000 0.218 173 A C -0.075 177.436 177.584 -0.121 0.000 1.181 173 A CA 1.775 53.768 52.037 -0.072 0.000 0.627 173 A CB -1.917 17.045 19.000 -0.063 0.000 0.818 173 A HN 0.287 nan 8.150 nan 0.000 0.445 174 P HA -0.067 nan 4.420 nan 0.000 0.219 174 P C 1.403 178.306 177.300 -0.662 0.000 1.150 174 P CA 0.651 63.559 63.100 -0.320 0.000 0.814 174 P CB -0.141 31.454 31.700 -0.175 0.000 0.787 175 L N -0.361 120.664 121.223 -0.331 0.000 2.083 175 L HA -0.161 4.179 4.340 0.001 0.000 0.209 175 L C 2.356 179.156 176.870 -0.118 0.000 1.083 175 L CA 1.500 56.232 54.840 -0.180 0.000 0.752 175 L CB -0.868 41.174 42.059 -0.028 0.000 0.899 175 L HN 0.036 nan 8.230 nan 0.000 0.433 176 E N -0.013 120.119 120.200 -0.112 0.000 2.110 176 E HA -0.204 4.146 4.350 0.001 0.000 0.193 176 E C 2.334 178.901 176.600 -0.055 0.000 0.988 176 E CA 0.922 57.287 56.400 -0.059 0.000 0.804 176 E CB 0.022 29.692 29.700 -0.050 0.000 0.745 176 E HN 0.429 nan 8.360 nan 0.000 0.458 177 R N -0.189 120.235 120.500 -0.126 0.000 2.115 177 R HA -0.074 4.267 4.340 0.001 0.000 0.226 177 R C 2.106 178.426 176.300 0.034 0.000 1.100 177 R CA 0.860 56.919 56.100 -0.070 0.000 0.980 177 R CB -0.130 30.109 30.300 -0.103 0.000 0.875 177 R HN 0.278 nan 8.270 nan 0.000 0.445 178 H N 0.604 119.688 119.070 0.023 0.000 2.395 178 H HA -0.040 4.517 4.556 0.001 0.000 0.299 178 H C 2.072 177.420 175.328 0.033 0.000 1.070 178 H CA 0.672 56.733 56.048 0.021 0.000 1.356 178 H CB -0.245 29.525 29.762 0.013 0.000 1.401 178 H HN 0.124 nan 8.280 nan 0.000 0.524 179 L N 0.149 121.459 121.223 0.145 0.000 2.046 179 L HA -0.161 4.179 4.340 0.001 0.000 0.208 179 L C 2.240 179.171 176.870 0.101 0.000 1.077 179 L CA 0.964 55.869 54.840 0.108 0.000 0.747 179 L CB -0.215 41.889 42.059 0.075 0.000 0.896 179 L HN 0.196 nan 8.230 nan 0.000 0.432 180 L N 0.056 121.329 121.223 0.083 0.000 2.083 180 L HA -0.192 4.149 4.340 0.001 0.000 0.209 180 L C 2.641 179.568 176.870 0.095 0.000 1.083 180 L CA 1.639 56.524 54.840 0.075 0.000 0.752 180 L CB -0.577 41.513 42.059 0.052 0.000 0.899 180 L HN 0.124 nan 8.230 nan 0.000 0.433 181 R N -1.288 119.280 120.500 0.113 0.000 2.075 181 R HA -0.090 4.250 4.340 0.001 0.000 0.232 181 R C 2.262 178.650 176.300 0.147 0.000 1.126 181 R CA 1.256 57.430 56.100 0.123 0.000 0.963 181 R CB -0.317 30.058 30.300 0.125 0.000 0.858 181 R HN 0.349 nan 8.270 nan 0.000 0.435 182 L N 0.679 121.989 121.223 0.145 0.000 2.109 182 L HA -0.139 4.202 4.340 0.001 0.000 0.207 182 L C 1.592 178.600 176.870 0.230 0.000 1.086 182 L CA 1.576 56.527 54.840 0.185 0.000 0.760 182 L CB -0.119 42.036 42.059 0.160 0.000 0.910 182 L HN 0.287 nan 8.230 nan 0.000 0.437 183 E N -1.271 119.031 120.200 0.170 0.000 2.216 183 E HA -0.135 4.215 4.350 0.001 0.000 0.192 183 E C 1.890 178.565 176.600 0.126 0.000 0.988 183 E CA 1.193 57.681 56.400 0.147 0.000 0.834 183 E CB 0.194 29.958 29.700 0.107 0.000 0.772 183 E HN 0.399 nan 8.360 nan 0.000 0.479 184 T N 0.666 115.293 114.554 0.122 0.000 2.732 184 T HA -0.129 4.222 4.350 0.001 0.000 0.261 184 T C 1.431 176.177 174.700 0.077 0.000 1.040 184 T CA 0.803 62.955 62.100 0.087 0.000 1.145 184 T CB -0.325 68.594 68.868 0.084 0.000 0.866 184 T HN 0.162 nan 8.240 nan 0.000 0.427 185 F N 2.087 122.029 119.950 -0.013 0.000 2.126 185 F HA -0.087 4.441 4.527 0.001 0.000 0.299 185 F C 2.345 178.042 175.800 -0.172 0.000 1.096 185 F CA 1.177 59.124 58.000 -0.089 0.000 1.255 185 F CB -0.356 38.617 39.000 -0.045 0.000 0.997 185 F HN 0.142 nan 8.300 nan 0.000 0.479 186 A N -0.578 122.314 122.820 0.120 0.000 2.121 186 A HA -0.168 4.152 4.320 0.001 0.000 0.218 186 A C 2.028 179.641 177.584 0.049 0.000 1.154 186 A CA 1.363 53.492 52.037 0.153 0.000 0.679 186 A CB -0.666 18.552 19.000 0.363 0.000 0.795 186 A HN 0.599 nan 8.150 nan 0.000 0.458 187 Q N -0.350 119.431 119.800 -0.032 0.000 2.119 187 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 187 Q C 0.778 176.722 176.000 -0.094 0.000 0.972 187 Q CA 1.561 57.341 55.803 -0.037 0.000 0.847 187 Q CB 0.019 28.736 28.738 -0.035 0.000 0.903 187 Q HN 0.924 nan 8.270 nan 0.000 0.433 188 N N -3.226 115.341 118.700 -0.221 0.000 2.036 188 N HA 0.095 4.836 4.740 0.001 0.000 0.228 188 N C 0.765 176.010 175.510 -0.443 0.000 1.368 188 N CA 0.453 53.355 53.050 -0.247 0.000 0.846 188 N CB -0.021 38.348 38.487 -0.196 0.000 1.145 188 N HN 0.073 nan 8.380 nan 0.000 0.502 189 G N -0.477 107.850 108.800 -0.788 0.000 2.683 189 G HA2 0.123 4.084 3.960 0.001 0.000 0.213 189 G HA3 0.123 4.084 3.960 0.001 0.000 0.213 189 G C -0.471 173.801 174.900 -1.046 0.000 1.142 189 G CA -0.049 44.213 45.100 -1.396 0.000 0.793 189 G HN 0.161 nan 8.290 nan 0.000 0.534 190 F N 1.946 121.700 119.950 -0.327 0.000 2.334 190 F HA 0.668 5.195 4.527 0.001 0.000 0.365 190 F C 0.639 176.380 175.800 -0.098 0.000 1.124 190 F CA -1.579 56.325 58.000 -0.161 0.000 1.166 190 F CB 0.868 39.820 39.000 -0.081 0.000 1.355 190 F HN 0.064 nan 8.300 nan 0.000 0.532 191 A N 3.594 126.430 122.820 0.026 0.000 2.306 191 A HA 0.651 4.971 4.320 0.001 0.000 0.314 191 A C -0.625 177.200 177.584 0.401 0.000 1.164 191 A CA -0.751 51.349 52.037 0.104 0.000 0.822 191 A CB 0.776 19.685 19.000 -0.151 0.000 1.130 191 A HN 0.725 nan 8.150 nan 0.000 0.496 192 L N 0.940 122.380 121.223 0.360 0.000 2.456 192 L HA 0.375 4.716 4.340 0.001 0.000 0.272 192 L C 0.223 177.390 176.870 0.495 0.000 1.189 192 L CA 0.415 55.483 54.840 0.380 0.000 0.846 192 L CB 0.666 42.880 42.059 0.259 0.000 1.111 192 L HN 0.728 nan 8.230 nan 0.000 0.475 193 Q N 4.153 124.141 119.800 0.313 0.000 2.400 193 Q HA 0.422 4.762 4.340 0.001 0.000 0.255 193 Q C -1.820 174.304 176.000 0.207 0.000 1.008 193 Q CA 0.014 55.804 55.803 -0.022 0.000 0.841 193 Q CB 0.623 29.142 28.738 -0.364 0.000 1.220 193 Q HN 0.551 nan 8.270 nan 0.000 0.474 194 F N 3.190 123.120 119.950 -0.033 0.000 3.164 194 F HA 0.605 5.132 4.527 0.001 0.000 0.375 194 F C 0.095 175.846 175.800 -0.082 0.000 1.257 194 F CA -0.566 57.468 58.000 0.056 0.000 1.171 194 F CB 1.320 40.398 39.000 0.129 0.000 1.588 194 F HN 0.566 nan 8.300 nan 0.000 0.604 195 G N 1.855 110.446 108.800 -0.350 0.000 3.314 195 G HA2 0.458 4.418 3.960 0.001 0.000 0.230 195 G HA3 0.458 4.418 3.960 0.001 0.000 0.230 195 G C 0.598 175.303 174.900 -0.324 0.000 1.058 195 G CA 0.367 45.187 45.100 -0.467 0.000 0.926 195 G HN 1.431 nan 8.290 nan 0.000 0.564 196 G N -0.107 108.550 108.800 -0.237 0.000 2.750 196 G HA2 0.200 4.161 3.960 0.001 0.000 0.228 196 G HA3 0.200 4.161 3.960 0.001 0.000 0.228 196 G C 1.276 176.137 174.900 -0.066 0.000 1.367 196 G CA 0.527 45.511 45.100 -0.195 0.000 0.871 196 G HN 1.287 nan 8.290 nan 0.000 0.560 197 A N -0.942 121.820 122.820 -0.096 0.000 1.915 197 A HA 0.244 4.565 4.320 0.001 0.000 0.220 197 A C 2.405 179.958 177.584 -0.052 0.000 1.198 197 A CA 3.997 55.994 52.037 -0.068 0.000 0.647 197 A CB -0.553 18.410 19.000 -0.062 0.000 0.825 197 A HN 2.599 nan 8.150 nan 0.000 0.456 198 A N -3.185 119.609 122.820 -0.044 0.000 2.594 198 A HA 0.503 4.824 4.320 0.001 0.000 0.292 198 A C 1.291 178.860 177.584 -0.025 0.000 1.026 198 A CA 0.749 52.770 52.037 -0.027 0.000 0.983 198 A CB -0.521 18.455 19.000 -0.039 0.000 1.233 198 A HN 2.082 nan 8.150 nan 0.000 0.519 199 G N -0.319 108.462 108.800 -0.032 0.000 2.157 199 G HA2 -0.235 3.726 3.960 0.001 0.000 0.248 199 G HA3 -0.235 3.726 3.960 0.001 0.000 0.248 199 G C 0.739 175.528 174.900 -0.184 0.000 0.979 199 G CA 1.197 46.197 45.100 -0.165 0.000 0.650 199 G HN 1.578 nan 8.290 nan 0.000 0.529 200 T N -1.824 112.636 114.554 -0.156 0.000 3.145 200 T HA 0.528 4.879 4.350 0.001 0.000 0.281 200 T C 1.156 175.754 174.700 -0.170 0.000 1.003 200 T CA 0.468 62.483 62.100 -0.142 0.000 0.901 200 T CB 0.021 68.830 68.868 -0.098 0.000 1.112 200 T HN 1.173 nan 8.240 nan 0.000 0.535 201 L N 2.289 123.366 121.223 -0.244 0.000 3.954 201 L HA -0.206 4.135 4.340 0.001 0.000 0.462 201 L C 1.997 178.739 176.870 -0.214 0.000 1.195 201 L CA 0.798 55.452 54.840 -0.309 0.000 0.739 201 L CB -1.023 40.815 42.059 -0.369 0.000 1.599 201 L HN 0.578 nan 8.230 nan 0.000 0.838 202 E N 0.136 120.231 120.200 -0.176 0.000 2.274 202 E HA -0.164 4.187 4.350 0.001 0.000 0.194 202 E C 1.311 177.850 176.600 -0.101 0.000 0.996 202 E CA 0.881 57.212 56.400 -0.114 0.000 0.840 202 E CB 0.107 29.755 29.700 -0.088 0.000 0.772 202 E HN 0.527 nan 8.360 nan 0.000 0.491 203 K N 0.545 120.841 120.400 -0.174 0.000 2.366 203 K HA 0.123 4.444 4.320 0.001 0.000 0.198 203 K C 2.153 178.710 176.600 -0.072 0.000 1.044 203 K CA 0.354 56.538 56.287 -0.171 0.000 0.973 203 K CB 0.188 32.369 32.500 -0.533 0.000 0.767 203 K HN 0.285 nan 8.250 nan 0.000 0.475 204 L N -0.828 120.334 121.223 -0.102 0.000 2.316 204 L HA 0.071 4.411 4.340 0.001 0.000 0.207 204 L C 1.600 178.479 176.870 0.015 0.000 1.070 204 L CA 0.629 55.467 54.840 -0.004 0.000 0.820 204 L CB -0.496 41.542 42.059 -0.036 0.000 0.992 204 L HN 0.308 nan 8.230 nan 0.000 0.466 205 G N 0.992 109.779 108.800 -0.021 0.000 2.601 205 G HA2 -0.451 3.510 3.960 0.001 0.000 0.306 205 G HA3 -0.451 3.510 3.960 0.001 0.000 0.306 205 G C 0.572 175.467 174.900 -0.009 0.000 1.172 205 G CA 0.798 45.891 45.100 -0.011 0.000 0.966 205 G HN 0.293 nan 8.290 nan 0.000 0.542 206 D N 1.144 121.546 120.400 0.004 0.000 2.347 206 D HA 0.112 4.752 4.640 0.001 0.000 0.213 206 D C 2.126 178.430 176.300 0.007 0.000 0.985 206 D CA 0.749 54.751 54.000 0.002 0.000 0.879 206 D CB -0.251 40.552 40.800 0.004 0.000 0.919 206 D HN 0.470 nan 8.370 nan 0.000 0.526 207 N N -0.627 118.082 118.700 0.016 0.000 2.336 207 N HA 0.131 4.871 4.740 0.001 0.000 0.189 207 N C 1.393 176.923 175.510 0.034 0.000 1.113 207 N CA 0.182 53.245 53.050 0.022 0.000 0.858 207 N CB 0.524 39.029 38.487 0.030 0.000 0.970 207 N HN 0.029 nan 8.380 nan 0.000 0.471 208 A N 0.578 123.410 122.820 0.020 0.000 1.902 208 A HA -0.024 4.297 4.320 0.001 0.000 0.217 208 A C 2.316 179.936 177.584 0.059 0.000 1.181 208 A CA 1.720 53.773 52.037 0.026 0.000 0.623 208 A CB -1.079 17.896 19.000 -0.041 0.000 0.818 208 A HN 0.366 nan 8.150 nan 0.000 0.443 209 G N -0.535 108.284 108.800 0.032 0.000 2.421 209 G HA2 0.008 3.969 3.960 0.001 0.000 0.216 209 G HA3 0.008 3.969 3.960 0.001 0.000 0.216 209 G C 1.733 176.658 174.900 0.042 0.000 1.171 209 G CA 1.475 46.597 45.100 0.035 0.000 0.775 209 G HN 0.780 nan 8.290 nan 0.000 0.543 210 A N -0.041 122.797 122.820 0.029 0.000 1.897 210 A HA 0.176 4.496 4.320 0.001 0.000 0.215 210 A C 2.590 180.181 177.584 0.012 0.000 1.181 210 A CA 1.621 53.666 52.037 0.014 0.000 0.620 210 A CB -0.567 18.433 19.000 0.001 0.000 0.821 210 A HN 0.231 nan 8.150 nan 0.000 0.443 211 V N 0.205 120.141 119.914 0.036 0.000 2.343 211 V HA -0.256 3.864 4.120 0.001 0.000 0.247 211 V C 2.667 178.759 176.094 -0.003 0.000 1.051 211 V CA 2.339 64.653 62.300 0.024 0.000 1.036 211 V CB -0.799 31.083 31.823 0.099 0.000 0.654 211 V HN 0.698 nan 8.190 nan 0.000 0.451 212 R N 0.339 120.917 120.500 0.129 0.000 2.081 212 R HA -0.138 4.203 4.340 0.001 0.000 0.235 212 R C 2.251 178.567 176.300 0.028 0.000 1.131 212 R CA 1.669 57.849 56.100 0.134 0.000 0.960 212 R CB -0.459 30.033 30.300 0.321 0.000 0.856 212 R HN 0.464 nan 8.270 nan 0.000 0.436 213 A N 0.445 123.282 122.820 0.028 0.000 1.933 213 A HA -0.190 4.130 4.320 0.001 0.000 0.218 213 A C 1.789 179.360 177.584 -0.021 0.000 1.175 213 A CA 1.884 53.926 52.037 0.009 0.000 0.628 213 A CB -0.584 18.422 19.000 0.010 0.000 0.814 213 A HN 0.507 nan 8.150 nan 0.000 0.444 214 D N -0.866 119.508 120.400 -0.043 0.000 2.123 214 D HA -0.095 4.545 4.640 0.001 0.000 0.200 214 D C 1.797 178.038 176.300 -0.097 0.000 0.976 214 D CA 1.031 54.992 54.000 -0.064 0.000 0.831 214 D CB -0.126 40.631 40.800 -0.072 0.000 0.974 214 D HN 0.251 nan 8.370 nan 0.000 0.469 215 L N 0.457 121.587 121.223 -0.156 0.000 2.046 215 L HA 0.014 4.355 4.340 0.001 0.000 0.208 215 L C 2.049 178.838 176.870 -0.135 0.000 1.077 215 L CA 2.123 56.823 54.840 -0.233 0.000 0.747 215 L CB -0.890 40.886 42.059 -0.470 0.000 0.896 215 L HN 0.040 nan 8.230 nan 0.000 0.432 216 A N -0.848 121.930 122.820 -0.070 0.000 1.969 216 A HA -0.213 4.108 4.320 0.001 0.000 0.218 216 A C 2.442 180.025 177.584 -0.001 0.000 1.169 216 A CA 1.766 53.803 52.037 0.001 0.000 0.635 216 A CB -0.544 18.478 19.000 0.038 0.000 0.810 216 A HN 0.523 nan 8.150 nan 0.000 0.445 217 K N -0.392 119.996 120.400 -0.020 0.000 2.031 217 K HA -0.070 4.251 4.320 0.001 0.000 0.205 217 K C 2.237 178.826 176.600 -0.020 0.000 1.049 217 K CA 1.045 57.323 56.287 -0.015 0.000 0.939 217 K CB -0.148 32.340 32.500 -0.021 0.000 0.717 217 K HN 0.405 nan 8.250 nan 0.000 0.438 218 R N 0.289 120.766 120.500 -0.038 0.000 2.120 218 R HA -0.062 4.279 4.340 0.001 0.000 0.234 218 R C 2.035 178.321 176.300 -0.023 0.000 1.123 218 R CA 1.042 57.119 56.100 -0.038 0.000 0.975 218 R CB -0.110 30.152 30.300 -0.063 0.000 0.866 218 R HN 0.239 nan 8.270 nan 0.000 0.446 219 L N -0.771 120.443 121.223 -0.015 0.000 2.567 219 L HA 0.191 4.531 4.340 0.001 0.000 0.225 219 L C 1.072 177.954 176.870 0.021 0.000 1.119 219 L CA 0.326 55.173 54.840 0.011 0.000 0.871 219 L CB 0.241 42.323 42.059 0.039 0.000 1.036 219 L HN 0.436 nan 8.230 nan 0.000 0.459 220 G N 0.780 109.590 108.800 0.017 0.000 2.143 220 G HA2 -0.267 3.694 3.960 0.001 0.000 0.248 220 G HA3 -0.267 3.694 3.960 0.001 0.000 0.248 220 G C 0.056 174.983 174.900 0.045 0.000 0.991 220 G CA 0.171 45.284 45.100 0.023 0.000 0.689 220 G HN 0.241 nan 8.290 nan 0.000 0.522 221 L N -0.439 120.819 121.223 0.059 0.000 2.335 221 L HA 0.861 5.202 4.340 0.001 0.000 0.268 221 L C 0.903 177.815 176.870 0.071 0.000 1.016 221 L CA -0.826 54.069 54.840 0.092 0.000 0.805 221 L CB 1.638 43.777 42.059 0.133 0.000 1.311 221 L HN 0.242 nan 8.230 nan 0.000 0.456 222 A N 0.167 123.028 122.820 0.067 0.000 2.331 222 A HA 0.289 4.610 4.320 0.001 0.000 0.283 222 A C -0.747 176.871 177.584 0.057 0.000 1.142 222 A CA -0.294 51.759 52.037 0.027 0.000 0.812 222 A CB 0.425 19.402 19.000 -0.039 0.000 1.074 222 A HN 0.655 nan 8.150 nan 0.000 0.497 223 D N 1.940 122.366 120.400 0.043 0.000 2.365 223 D HA 0.307 4.947 4.640 0.001 0.000 0.237 223 D C -0.060 176.275 176.300 0.058 0.000 1.190 223 D CA 0.111 54.150 54.000 0.065 0.000 0.867 223 D CB 0.133 40.959 40.800 0.044 0.000 1.050 223 D HN 0.411 nan 8.370 nan 0.000 0.491 224 R N 3.652 124.213 120.500 0.102 0.000 2.837 224 R HA 0.522 4.863 4.340 0.001 0.000 0.271 224 R C -2.516 173.868 176.300 0.140 0.000 0.993 224 R CA -1.986 54.169 56.100 0.091 0.000 0.931 224 R CB 0.224 30.562 30.300 0.062 0.000 1.206 224 R HN 0.280 nan 8.270 nan 0.000 0.474 225 P HA -0.019 nan 4.420 nan 0.000 0.268 225 P C -0.653 176.719 177.300 0.120 0.000 1.208 225 P CA -0.275 62.867 63.100 0.071 0.000 0.777 225 P CB 0.386 32.102 31.700 0.026 0.000 0.875 226 Q N 2.053 121.831 119.800 -0.036 0.000 2.354 226 Q HA -0.030 4.311 4.340 0.001 0.000 0.310 226 Q C -0.438 175.491 176.000 -0.119 0.000 1.104 226 Q CA 0.646 56.303 55.803 -0.244 0.000 0.968 226 Q CB -0.087 28.288 28.738 -0.605 0.000 1.251 226 Q HN 0.610 nan 8.270 nan 0.000 0.411 227 W N 2.069 123.272 121.300 -0.161 0.000 1.645 227 W HA 0.318 4.979 4.660 0.001 0.000 0.315 227 W C -0.555 175.955 176.519 -0.016 0.000 0.870 227 W CA -0.723 56.580 57.345 -0.069 0.000 2.483 227 W CB -1.248 28.200 29.460 -0.019 0.000 1.339 227 W HN 0.907 nan 8.180 nan 0.000 0.549 228 H N 2.336 121.242 119.070 -0.273 0.000 2.353 228 H HA -0.220 4.336 4.556 0.001 0.000 0.298 228 H C 1.580 176.767 175.328 -0.235 0.000 1.103 228 H CA 2.364 58.189 56.048 -0.371 0.000 1.293 228 H CB 0.143 29.695 29.762 -0.351 0.000 1.372 228 H HN 0.189 nan 8.280 nan 0.000 0.501 229 N N -0.003 118.715 118.700 0.029 0.000 2.204 229 N HA -0.023 4.718 4.740 0.001 0.000 0.219 229 N C -0.630 174.927 175.510 0.078 0.000 1.151 229 N CA -0.034 53.029 53.050 0.022 0.000 0.867 229 N CB 0.372 38.858 38.487 -0.002 0.000 1.043 229 N HN 0.267 nan 8.380 nan 0.000 0.516 230 Q N 0.713 120.608 119.800 0.159 0.000 2.506 230 Q HA 0.357 4.698 4.340 0.001 0.000 0.242 230 Q C -0.249 175.881 176.000 0.216 0.000 1.060 230 Q CA -0.516 55.386 55.803 0.165 0.000 0.826 230 Q CB 1.099 29.939 28.738 0.170 0.000 1.169 230 Q HN 0.148 nan 8.270 nan 0.000 0.521 231 R N 1.582 122.170 120.500 0.145 0.000 2.552 231 R HA 0.009 4.349 4.340 0.001 0.000 0.314 231 R C 0.543 176.877 176.300 0.056 0.000 1.041 231 R CA 0.103 56.297 56.100 0.158 0.000 1.076 231 R CB 0.161 30.558 30.300 0.162 0.000 1.290 231 R HN 0.657 nan 8.270 nan 0.000 0.563 232 D N -0.075 120.333 120.400 0.012 0.000 2.224 232 D HA -0.091 4.550 4.640 0.001 0.000 0.205 232 D C 1.576 177.871 176.300 -0.009 0.000 0.965 232 D CA 1.127 55.113 54.000 -0.024 0.000 0.852 232 D CB -0.319 40.469 40.800 -0.020 0.000 0.947 232 D HN 0.195 nan 8.370 nan 0.000 0.494 233 G N 1.383 110.157 108.800 -0.043 0.000 2.402 233 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 233 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 233 G C 1.884 176.863 174.900 0.132 0.000 1.162 233 G CA 0.532 45.642 45.100 0.017 0.000 0.777 233 G HN 0.293 nan 8.290 nan 0.000 0.539 234 I N 1.249 121.864 120.570 0.076 0.000 2.315 234 I HA -0.127 4.044 4.170 0.001 0.000 0.248 234 I C 3.223 179.420 176.117 0.133 0.000 1.117 234 I CA 0.960 62.359 61.300 0.165 0.000 1.404 234 I CB -0.283 37.847 38.000 0.217 0.000 1.071 234 I HN 0.258 nan 8.210 nan 0.000 0.419 235 A N 0.413 123.249 122.820 0.026 0.000 1.968 235 A HA -0.221 4.100 4.320 0.001 0.000 0.217 235 A C 2.340 179.907 177.584 -0.029 0.000 1.169 235 A CA 1.549 53.534 52.037 -0.087 0.000 0.638 235 A CB -0.496 18.281 19.000 -0.373 0.000 0.812 235 A HN 0.500 nan 8.150 nan 0.000 0.446 236 E N -1.345 118.862 120.200 0.012 0.000 2.107 236 E HA -0.170 4.181 4.350 0.001 0.000 0.191 236 E C 1.744 178.274 176.600 -0.118 0.000 0.982 236 E CA 1.075 57.487 56.400 0.019 0.000 0.809 236 E CB -0.248 29.529 29.700 0.128 0.000 0.756 236 E HN 0.548 nan 8.360 nan 0.000 0.459 237 F N 1.309 121.018 119.950 -0.401 0.000 2.186 237 F HA -0.012 4.516 4.527 0.001 0.000 0.299 237 F C 2.061 177.694 175.800 -0.278 0.000 1.090 237 F CA 1.471 59.081 58.000 -0.650 0.000 1.307 237 F CB -0.428 38.223 39.000 -0.582 0.000 1.019 237 F HN 0.087 nan 8.300 nan 0.000 0.489 238 A N 0.058 122.792 122.820 -0.143 0.000 1.930 238 A HA -0.200 4.121 4.320 0.001 0.000 0.217 238 A C 1.998 179.479 177.584 -0.172 0.000 1.175 238 A CA 1.648 53.584 52.037 -0.168 0.000 0.627 238 A CB -1.184 17.816 19.000 0.000 0.000 0.815 238 A HN 0.541 nan 8.150 nan 0.000 0.443 239 N N 0.004 118.647 118.700 -0.096 0.000 2.149 239 N HA -0.131 4.609 4.740 0.001 0.000 0.188 239 N C 1.539 176.945 175.510 -0.174 0.000 1.019 239 N CA 1.601 54.606 53.050 -0.075 0.000 0.857 239 N CB -0.365 38.126 38.487 0.006 0.000 0.997 239 N HN 0.481 nan 8.380 nan 0.000 0.426 240 L N -0.527 120.536 121.223 -0.268 0.000 2.046 240 L HA -0.134 4.207 4.340 0.001 0.000 0.208 240 L C 1.865 178.517 176.870 -0.363 0.000 1.077 240 L CA 0.545 55.190 54.840 -0.325 0.000 0.747 240 L CB -0.343 41.480 42.059 -0.392 0.000 0.896 240 L HN 0.272 nan 8.230 nan 0.000 0.432 241 L N -0.736 120.227 121.223 -0.433 0.000 2.042 241 L HA -0.230 4.111 4.340 0.001 0.000 0.210 241 L C 2.782 179.527 176.870 -0.209 0.000 1.076 241 L CA 1.876 56.508 54.840 -0.348 0.000 0.749 241 L CB -1.195 40.640 42.059 -0.374 0.000 0.893 241 L HN 0.203 nan 8.230 nan 0.000 0.432 242 S N -1.392 114.198 115.700 -0.184 0.000 2.436 242 S HA -0.075 4.395 4.470 0.001 0.000 0.228 242 S C 1.969 176.487 174.600 -0.136 0.000 1.014 242 S CA 0.319 58.448 58.200 -0.120 0.000 0.950 242 S CB -0.090 63.050 63.200 -0.099 0.000 0.784 242 S HN 0.210 nan 8.310 nan 0.000 0.504 243 L N 1.618 122.706 121.223 -0.224 0.000 2.083 243 L HA 0.000 4.341 4.340 0.001 0.000 0.209 243 L C 2.418 179.019 176.870 -0.449 0.000 1.083 243 L CA 1.371 56.006 54.840 -0.341 0.000 0.752 243 L CB -0.997 40.770 42.059 -0.488 0.000 0.899 243 L HN 0.205 nan 8.230 nan 0.000 0.433 244 V N -0.793 118.894 119.914 -0.378 0.000 2.270 244 V HA -0.280 3.841 4.120 0.001 0.000 0.245 244 V C 2.578 178.668 176.094 -0.007 0.000 1.043 244 V CA 2.066 64.274 62.300 -0.154 0.000 1.014 244 V CB -1.286 30.482 31.823 -0.093 0.000 0.645 244 V HN 0.653 nan 8.190 nan 0.000 0.447 245 T N -0.965 113.582 114.554 -0.011 0.000 2.788 245 T HA -0.119 4.231 4.350 0.001 0.000 0.268 245 T C 1.981 176.721 174.700 0.066 0.000 1.044 245 T CA 1.530 63.660 62.100 0.050 0.000 1.139 245 T CB -0.937 67.975 68.868 0.073 0.000 0.867 245 T HN 0.491 nan 8.240 nan 0.000 0.454 246 G N 1.199 110.023 108.800 0.041 0.000 2.418 246 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 246 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 246 G C 1.706 176.673 174.900 0.112 0.000 1.158 246 G CA 1.343 46.480 45.100 0.063 0.000 0.771 246 G HN 0.531 nan 8.290 nan 0.000 0.545 247 T N 1.221 115.867 114.554 0.154 0.000 2.857 247 T HA 0.043 4.394 4.350 0.001 0.000 0.266 247 T C 2.392 177.211 174.700 0.198 0.000 1.048 247 T CA 0.604 62.830 62.100 0.208 0.000 1.139 247 T CB -0.138 68.906 68.868 0.293 0.000 0.874 247 T HN 0.145 nan 8.240 nan 0.000 0.455 248 L N 0.635 121.960 121.223 0.170 0.000 2.201 248 L HA 0.074 4.415 4.340 0.001 0.000 0.212 248 L C 2.871 179.841 176.870 0.167 0.000 1.105 248 L CA 0.949 55.906 54.840 0.194 0.000 0.775 248 L CB -0.716 41.435 42.059 0.155 0.000 0.913 248 L HN 0.328 nan 8.230 nan 0.000 0.440 249 G N -0.241 108.631 108.800 0.119 0.000 2.403 249 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 249 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 249 G C 1.710 176.650 174.900 0.067 0.000 1.154 249 G CA 0.184 45.328 45.100 0.074 0.000 0.784 249 G HN 0.114 nan 8.290 nan 0.000 0.538 250 K N 0.453 120.926 120.400 0.121 0.000 2.032 250 K HA -0.121 4.200 4.320 0.001 0.000 0.209 250 K C 2.161 178.861 176.600 0.167 0.000 1.048 250 K CA 1.244 57.624 56.287 0.155 0.000 0.927 250 K CB -0.543 32.083 32.500 0.210 0.000 0.712 250 K HN 0.347 nan 8.250 nan 0.000 0.441 251 F N 0.899 120.821 119.950 -0.047 0.000 2.095 251 F HA -0.164 4.364 4.527 0.001 0.000 0.298 251 F C 2.009 177.582 175.800 -0.378 0.000 1.104 251 F CA 1.969 59.703 58.000 -0.443 0.000 1.232 251 F CB -0.541 38.154 39.000 -0.510 0.000 0.987 251 F HN 0.136 nan 8.300 nan 0.000 0.475 252 G N -0.684 107.858 108.800 -0.429 0.000 2.422 252 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 252 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 252 G C 1.350 176.069 174.900 -0.301 0.000 1.140 252 G CA 0.827 45.643 45.100 -0.473 0.000 0.775 252 G HN 0.429 nan 8.290 nan 0.000 0.545 253 Q N 0.731 120.438 119.800 -0.155 0.000 2.079 253 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 253 Q C 1.992 177.947 176.000 -0.075 0.000 0.974 253 Q CA 1.756 57.510 55.803 -0.083 0.000 0.840 253 Q CB -0.274 28.456 28.738 -0.013 0.000 0.898 253 Q HN 0.347 nan 8.270 nan 0.000 0.430 254 D N -0.262 120.116 120.400 -0.036 0.000 2.117 254 D HA -0.135 4.506 4.640 0.001 0.000 0.197 254 D C 1.695 177.976 176.300 -0.032 0.000 0.987 254 D CA 0.954 54.993 54.000 0.066 0.000 0.829 254 D CB -0.103 40.916 40.800 0.365 0.000 0.961 254 D HN 0.275 nan 8.370 nan 0.000 0.460 255 I N 1.145 121.572 120.570 -0.239 0.000 2.226 255 I HA -0.180 3.990 4.170 0.001 0.000 0.245 255 I C 2.421 178.430 176.117 -0.178 0.000 1.100 255 I CA 0.697 61.831 61.300 -0.275 0.000 1.374 255 I CB -1.273 36.386 38.000 -0.568 0.000 1.057 255 I HN -0.109 nan 8.210 nan 0.000 0.413 256 A N 0.827 123.539 122.820 -0.180 0.000 1.933 256 A HA -0.152 4.169 4.320 0.001 0.000 0.218 256 A C 2.403 179.929 177.584 -0.096 0.000 1.175 256 A CA 1.289 53.249 52.037 -0.128 0.000 0.628 256 A CB -0.773 18.156 19.000 -0.118 0.000 0.814 256 A HN 0.397 nan 8.150 nan 0.000 0.444 257 L N -1.361 119.807 121.223 -0.092 0.000 2.109 257 L HA -0.137 4.204 4.340 0.001 0.000 0.207 257 L C 2.815 179.625 176.870 -0.101 0.000 1.086 257 L CA 1.260 56.039 54.840 -0.103 0.000 0.760 257 L CB -0.383 41.607 42.059 -0.116 0.000 0.910 257 L HN 0.396 nan 8.230 nan 0.000 0.437 258 M N -0.865 118.698 119.600 -0.061 0.000 2.175 258 M HA -0.146 4.334 4.480 0.001 0.000 0.264 258 M C 2.488 178.773 176.300 -0.025 0.000 1.063 258 M CA 1.678 56.965 55.300 -0.022 0.000 1.119 258 M CB -0.425 32.198 32.600 0.039 0.000 1.377 258 M HN 0.302 nan 8.290 nan 0.000 0.415 259 A N 0.177 122.971 122.820 -0.044 0.000 1.933 259 A HA -0.217 4.103 4.320 0.001 0.000 0.218 259 A C 1.942 179.502 177.584 -0.040 0.000 1.175 259 A CA 2.024 54.035 52.037 -0.042 0.000 0.628 259 A CB -0.704 18.261 19.000 -0.060 0.000 0.814 259 A HN 0.577 nan 8.150 nan 0.000 0.444 260 E N -0.010 120.158 120.200 -0.052 0.000 2.047 260 E HA -0.150 4.201 4.350 0.001 0.000 0.191 260 E C 1.812 178.388 176.600 -0.039 0.000 0.987 260 E CA 1.327 57.698 56.400 -0.049 0.000 0.799 260 E CB -0.288 29.376 29.700 -0.060 0.000 0.752 260 E HN 0.625 nan 8.360 nan 0.000 0.449 261 I N -0.073 120.468 120.570 -0.048 0.000 2.142 261 I HA -0.148 4.022 4.170 0.001 0.000 0.240 261 I C 2.097 178.215 176.117 0.001 0.000 1.078 261 I CA 1.387 62.672 61.300 -0.025 0.000 1.343 261 I CB -0.384 37.596 38.000 -0.034 0.000 1.046 261 I HN 0.554 nan 8.210 nan 0.000 0.405 262 G N 0.136 108.937 108.800 0.001 0.000 2.217 262 G HA2 -0.339 3.622 3.960 0.001 0.000 0.246 262 G HA3 -0.339 3.622 3.960 0.001 0.000 0.246 262 G C 1.194 176.107 174.900 0.021 0.000 0.990 262 G CA 0.741 45.845 45.100 0.007 0.000 0.627 262 G HN 0.471 nan 8.290 nan 0.000 0.522 263 S N -0.388 115.333 115.700 0.035 0.000 2.446 263 S HA 0.217 4.688 4.470 0.001 0.000 0.225 263 S C 1.265 175.894 174.600 0.048 0.000 1.016 263 S CA 1.372 59.598 58.200 0.042 0.000 0.943 263 S CB 0.125 63.357 63.200 0.052 0.000 0.786 263 S HN 0.505 nan 8.310 nan 0.000 0.508 264 E N 0.371 120.607 120.200 0.059 0.000 2.651 264 E HA 0.523 4.873 4.350 0.001 0.000 0.208 264 E C -0.710 175.932 176.600 0.071 0.000 0.997 264 E CA -0.144 56.298 56.400 0.070 0.000 1.020 264 E CB 0.809 30.564 29.700 0.093 0.000 1.052 264 E HN 0.514 nan 8.360 nan 0.000 0.465 265 I N 0.104 120.706 120.570 0.054 0.000 2.775 265 I HA 0.345 4.515 4.170 0.001 0.000 0.295 265 I C -1.659 174.477 176.117 0.033 0.000 1.287 265 I CA -0.829 60.502 61.300 0.051 0.000 1.029 265 I CB 1.874 39.903 38.000 0.048 0.000 1.282 265 I HN -0.141 nan 8.210 nan 0.000 0.426 266 R N 6.922 127.442 120.500 0.033 0.000 2.393 266 R HA 0.687 5.027 4.340 0.001 0.000 0.315 266 R C -1.757 174.552 176.300 0.014 0.000 0.952 266 R CA -0.627 55.486 56.100 0.021 0.000 0.842 266 R CB 1.589 31.903 30.300 0.024 0.000 1.163 266 R HN 0.567 nan 8.270 nan 0.000 0.450 267 L N 2.425 123.649 121.223 0.002 0.000 2.334 267 L HA 0.479 4.820 4.340 0.001 0.000 0.276 267 L C 0.355 177.221 176.870 -0.006 0.000 1.014 267 L CA -0.508 54.328 54.840 -0.007 0.000 0.815 267 L CB 2.138 44.182 42.059 -0.024 0.000 1.268 267 L HN 0.744 nan 8.230 nan 0.000 0.428 268 S N 0.744 116.441 115.700 -0.006 0.000 2.748 268 S HA 0.956 5.426 4.470 0.001 0.000 0.299 268 S C -0.181 174.413 174.600 -0.011 0.000 1.119 268 S CA -0.249 57.948 58.200 -0.005 0.000 0.997 268 S CB 2.107 65.308 63.200 0.002 0.000 1.223 268 S HN 0.791 nan 8.310 nan 0.000 0.541 282 P HA 0.379 nan 4.420 nan 0.000 0.226 282 P C 0.715 177.957 177.300 -0.096 0.000 1.832 282 P CA -0.066 62.982 63.100 -0.087 0.000 1.092 282 P CB 0.779 32.419 31.700 -0.100 0.000 1.873 283 V N 1.499 121.359 119.914 -0.090 0.000 2.427 283 V HA -0.199 3.922 4.120 0.001 0.000 0.248 283 V C 2.033 178.053 176.094 -0.123 0.000 1.051 283 V CA 1.595 63.836 62.300 -0.097 0.000 1.048 283 V CB -0.644 31.123 31.823 -0.093 0.000 0.666 283 V HN 0.367 nan 8.190 nan 0.000 0.456 284 N N 0.630 119.253 118.700 -0.128 0.000 2.188 284 N HA -0.067 4.674 4.740 0.001 0.000 0.184 284 N C 1.901 177.320 175.510 -0.151 0.000 1.018 284 N CA 1.485 54.452 53.050 -0.137 0.000 0.858 284 N CB -0.419 38.000 38.487 -0.114 0.000 0.989 284 N HN 0.474 nan 8.380 nan 0.000 0.426 285 A N 1.513 124.226 122.820 -0.178 0.000 1.902 285 A HA -0.156 4.164 4.320 0.001 0.000 0.217 285 A C 2.092 179.581 177.584 -0.158 0.000 1.181 285 A CA 1.390 53.291 52.037 -0.227 0.000 0.623 285 A CB -0.403 18.453 19.000 -0.239 0.000 0.818 285 A HN 0.339 nan 8.150 nan 0.000 0.443 286 E N -0.980 119.151 120.200 -0.115 0.000 2.072 286 E HA -0.096 4.255 4.350 0.001 0.000 0.190 286 E C 2.048 178.620 176.600 -0.046 0.000 0.982 286 E CA 1.363 57.719 56.400 -0.072 0.000 0.803 286 E CB -0.371 29.294 29.700 -0.058 0.000 0.755 286 E HN 0.559 nan 8.360 nan 0.000 0.453 287 T N 2.114 116.625 114.554 -0.071 0.000 2.737 287 T HA -0.162 4.188 4.350 0.001 0.000 0.269 287 T C 1.939 176.640 174.700 0.002 0.000 1.040 287 T CA 0.878 62.942 62.100 -0.060 0.000 1.142 287 T CB -0.208 68.531 68.868 -0.215 0.000 0.861 287 T HN 0.100 nan 8.240 nan 0.000 0.456 288 L N 0.605 121.812 121.223 -0.026 0.000 2.046 288 L HA -0.105 4.235 4.340 0.001 0.000 0.208 288 L C 2.632 179.525 176.870 0.038 0.000 1.077 288 L CA 1.021 55.868 54.840 0.011 0.000 0.747 288 L CB -0.688 41.353 42.059 -0.030 0.000 0.896 288 L HN 0.193 nan 8.230 nan 0.000 0.432 289 V N -0.883 119.039 119.914 0.013 0.000 2.358 289 V HA -0.243 3.877 4.120 0.001 0.000 0.246 289 V C 2.531 178.664 176.094 0.066 0.000 1.047 289 V CA 2.156 64.474 62.300 0.031 0.000 1.035 289 V CB -0.795 31.031 31.823 0.005 0.000 0.658 289 V HN 0.453 nan 8.190 nan 0.000 0.452 290 T N 0.983 115.582 114.554 0.076 0.000 2.635 290 T HA -0.218 4.133 4.350 0.001 0.000 0.267 290 T C 1.882 176.683 174.700 0.167 0.000 1.040 290 T CA 1.955 64.122 62.100 0.111 0.000 1.156 290 T CB -0.396 68.552 68.868 0.134 0.000 0.863 290 T HN 0.315 nan 8.240 nan 0.000 0.430 291 L N 0.623 121.961 121.223 0.191 0.000 2.093 291 L HA -0.039 4.302 4.340 0.001 0.000 0.208 291 L C 3.050 180.067 176.870 0.245 0.000 1.085 291 L CA 1.009 56.005 54.840 0.260 0.000 0.755 291 L CB -0.734 41.476 42.059 0.252 0.000 0.904 291 L HN 0.242 nan 8.230 nan 0.000 0.435 292 A N 0.420 123.335 122.820 0.158 0.000 1.865 292 A HA -0.212 4.109 4.320 0.001 0.000 0.217 292 A C 2.409 180.057 177.584 0.107 0.000 1.191 292 A CA 1.602 53.707 52.037 0.113 0.000 0.623 292 A CB -0.474 18.576 19.000 0.084 0.000 0.826 292 A HN 0.330 nan 8.150 nan 0.000 0.444 293 R N -2.128 118.442 120.500 0.116 0.000 2.148 293 R HA -0.032 4.309 4.340 0.001 0.000 0.223 293 R C 1.948 178.322 176.300 0.124 0.000 1.088 293 R CA 1.153 57.309 56.100 0.093 0.000 0.985 293 R CB -0.467 29.880 30.300 0.078 0.000 0.880 293 R HN 0.624 nan 8.270 nan 0.000 0.451 294 F N 2.240 122.209 119.950 0.032 0.000 2.084 294 F HA -0.128 4.399 4.527 0.001 0.000 0.296 294 F C 1.710 177.529 175.800 0.032 0.000 1.111 294 F CA 1.552 59.572 58.000 0.034 0.000 1.224 294 F CB -0.363 38.675 39.000 0.063 0.000 0.991 294 F HN -0.053 nan 8.300 nan 0.000 0.471 295 N N -0.179 118.525 118.700 0.007 0.000 2.331 295 N HA -0.084 4.656 4.740 0.001 0.000 0.180 295 N C 1.832 177.265 175.510 -0.128 0.000 1.019 295 N CA 0.616 53.589 53.050 -0.128 0.000 0.881 295 N CB -0.213 38.276 38.487 0.003 0.000 0.972 295 N HN 0.367 nan 8.380 nan 0.000 0.435 296 A N 0.489 123.269 122.820 -0.066 0.000 2.067 296 A HA -0.030 4.291 4.320 0.001 0.000 0.219 296 A C 2.229 179.759 177.584 -0.090 0.000 1.158 296 A CA 0.825 52.823 52.037 -0.064 0.000 0.661 296 A CB -0.195 18.790 19.000 -0.026 0.000 0.801 296 A HN 0.071 nan 8.150 nan 0.000 0.452 297 V N -0.445 119.394 119.914 -0.125 0.000 2.331 297 V HA -0.146 3.975 4.120 0.001 0.000 0.242 297 V C 2.522 178.506 176.094 -0.183 0.000 1.034 297 V CA 1.632 63.848 62.300 -0.139 0.000 1.027 297 V CB -0.585 31.159 31.823 -0.132 0.000 0.667 297 V HN 0.487 nan 8.190 nan 0.000 0.457 298 Q N -0.465 119.150 119.800 -0.308 0.000 2.291 298 Q HA -0.131 4.210 4.340 0.001 0.000 0.206 298 Q C 2.066 177.985 176.000 -0.136 0.000 0.976 298 Q CA 1.245 56.879 55.803 -0.283 0.000 0.875 298 Q CB -0.709 27.756 28.738 -0.455 0.000 0.927 298 Q HN 0.591 nan 8.270 nan 0.000 0.450 299 I N 0.503 121.007 120.570 -0.109 0.000 2.454 299 I HA -0.195 3.975 4.170 0.001 0.000 0.254 299 I C 2.151 178.284 176.117 0.026 0.000 1.156 299 I CA 1.120 62.405 61.300 -0.024 0.000 1.433 299 I CB -0.485 37.481 38.000 -0.057 0.000 1.082 299 I HN 0.027 nan 8.210 nan 0.000 0.432 300 S N -0.013 115.663 115.700 -0.041 0.000 2.419 300 S HA -0.114 4.357 4.470 0.001 0.000 0.233 300 S C 2.239 176.861 174.600 0.036 0.000 1.016 300 S CA 1.157 59.345 58.200 -0.019 0.000 0.974 300 S CB -0.444 62.728 63.200 -0.046 0.000 0.786 300 S HN 0.633 nan 8.310 nan 0.000 0.492 301 A N 1.062 123.892 122.820 0.016 0.000 1.873 301 A HA 0.092 4.412 4.320 0.001 0.000 0.215 301 A C 2.053 179.673 177.584 0.061 0.000 1.186 301 A CA 1.251 53.302 52.037 0.024 0.000 0.616 301 A CB -0.692 18.304 19.000 -0.006 0.000 0.823 301 A HN 0.540 nan 8.150 nan 0.000 0.442 302 L N -1.185 120.089 121.223 0.086 0.000 2.201 302 L HA -0.131 4.210 4.340 0.001 0.000 0.212 302 L C 2.404 179.300 176.870 0.043 0.000 1.105 302 L CA 1.075 55.963 54.840 0.081 0.000 0.775 302 L CB -0.545 41.564 42.059 0.083 0.000 0.913 302 L HN 0.476 nan 8.230 nan 0.000 0.440 303 H N -0.757 118.323 119.070 0.017 0.000 2.470 303 H HA -0.020 4.537 4.556 0.001 0.000 0.289 303 H C 1.916 177.255 175.328 0.018 0.000 1.033 303 H CA 0.725 56.783 56.048 0.017 0.000 1.331 303 H CB 0.437 30.202 29.762 0.005 0.000 1.414 303 H HN 0.395 nan 8.280 nan 0.000 0.545 304 Q N 0.395 120.265 119.800 0.118 0.000 2.123 304 Q HA -0.023 4.318 4.340 0.001 0.000 0.199 304 Q C 2.039 178.067 176.000 0.047 0.000 0.966 304 Q CA 0.533 56.375 55.803 0.066 0.000 0.845 304 Q CB -0.087 28.676 28.738 0.042 0.000 0.907 304 Q HN 0.206 nan 8.270 nan 0.000 0.439 305 S N 1.105 116.834 115.700 0.048 0.000 2.660 305 S HA 0.075 4.546 4.470 0.001 0.000 0.228 305 S C 1.768 176.396 174.600 0.047 0.000 0.966 305 S CA 0.081 58.310 58.200 0.049 0.000 0.940 305 S CB -0.114 63.127 63.200 0.067 0.000 0.773 305 S HN 0.278 nan 8.310 nan 0.000 0.535 306 L N 0.785 122.023 121.223 0.025 0.000 2.291 306 L HA 0.035 4.375 4.340 0.001 0.000 0.214 306 L C 0.345 177.231 176.870 0.026 0.000 1.120 306 L CA 0.560 55.409 54.840 0.014 0.000 0.799 306 L CB -0.163 41.887 42.059 -0.015 0.000 0.925 306 L HN 0.138 nan 8.230 nan 0.000 0.446 307 V N 1.166 121.097 119.914 0.028 0.000 2.276 307 V HA 0.117 4.238 4.120 0.001 0.000 0.249 307 V C -0.097 176.010 176.094 0.021 0.000 1.160 307 V CA -0.042 62.271 62.300 0.022 0.000 1.042 307 V CB 0.077 31.912 31.823 0.020 0.000 1.224 307 V HN 0.271 nan 8.190 nan 0.000 0.496 308 Q N 3.795 123.606 119.800 0.020 0.000 2.363 308 Q HA 0.303 4.644 4.340 0.001 0.000 0.265 308 Q C -0.016 175.983 176.000 -0.001 0.000 1.032 308 Q CA -0.538 55.272 55.803 0.011 0.000 0.746 308 Q CB 2.151 30.898 28.738 0.016 0.000 1.237 308 Q HN 0.800 nan 8.270 nan 0.000 0.475 309 E N 3.811 124.007 120.200 -0.006 0.000 2.373 309 E HA 0.084 4.435 4.350 0.001 0.000 0.263 309 E C -0.194 176.395 176.600 -0.018 0.000 1.073 309 E CA 0.115 56.510 56.400 -0.009 0.000 0.894 309 E CB 1.030 30.726 29.700 -0.007 0.000 1.008 309 E HN 0.653 nan 8.360 nan 0.000 0.420 310 Q N 0.597 120.388 119.800 -0.016 0.000 1.261 310 Q HA -0.283 4.058 4.340 0.001 0.000 0.355 310 Q C 0.649 176.632 176.000 -0.028 0.000 0.992 310 Q CA 1.716 57.506 55.803 -0.021 0.000 0.652 310 Q CB -1.170 27.555 28.738 -0.021 0.000 4.564 310 Q HN 0.675 nan 8.270 nan 0.000 0.538 311 E N 0.427 120.606 120.200 -0.035 0.000 2.318 311 E HA 0.196 4.547 4.350 0.001 0.000 0.193 311 E C 0.090 176.651 176.600 -0.065 0.000 0.998 311 E CA 0.811 57.190 56.400 -0.035 0.000 0.859 311 E CB 0.341 30.023 29.700 -0.030 0.000 0.812 311 E HN 0.254 nan 8.360 nan 0.000 0.492 312 R N -0.836 119.608 120.500 -0.094 0.000 2.594 312 R HA 0.402 4.743 4.340 0.001 0.000 0.265 312 R C -1.656 174.583 176.300 -0.103 0.000 1.070 312 R CA -0.311 55.688 56.100 -0.168 0.000 0.909 312 R CB 1.642 31.799 30.300 -0.238 0.000 1.243 312 R HN -0.033 nan 8.270 nan 0.000 0.455 313 S N 1.914 117.555 115.700 -0.098 0.000 2.774 313 S HA 0.329 4.800 4.470 0.001 0.000 0.297 313 S C 0.623 175.250 174.600 0.045 0.000 1.143 313 S CA -0.075 58.111 58.200 -0.023 0.000 1.090 313 S CB 1.260 64.453 63.200 -0.012 0.000 1.019 313 S HN 0.816 nan 8.310 nan 0.000 0.482 314 G N 3.210 112.045 108.800 0.058 0.000 2.422 314 G HA2 0.027 3.988 3.960 0.001 0.000 0.218 314 G HA3 0.027 3.988 3.960 0.001 0.000 0.218 314 G C 1.483 176.358 174.900 -0.041 0.000 1.140 314 G CA 0.779 45.921 45.100 0.069 0.000 0.775 314 G HN 0.935 nan 8.290 nan 0.000 0.545 315 A N 0.821 123.623 122.820 -0.030 0.000 1.902 315 A HA 0.185 4.506 4.320 0.001 0.000 0.217 315 A C 2.639 180.195 177.584 -0.047 0.000 1.181 315 A CA 2.055 54.062 52.037 -0.051 0.000 0.623 315 A CB -0.850 18.133 19.000 -0.029 0.000 0.818 315 A HN 0.471 nan 8.150 nan 0.000 0.443 316 G N -2.382 106.416 108.800 -0.003 0.000 2.494 316 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 316 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 316 G C 1.321 176.252 174.900 0.052 0.000 1.140 316 G CA 0.844 45.956 45.100 0.020 0.000 0.801 316 G HN 0.581 nan 8.290 nan 0.000 0.536 317 W N 1.395 122.572 121.300 -0.206 0.000 2.379 317 W HA 0.109 4.769 4.660 0.000 0.000 0.307 317 W C 2.440 178.608 176.519 -0.585 0.000 1.200 317 W CA 0.925 58.102 57.345 -0.280 0.000 1.297 317 W CB -0.311 28.984 29.460 -0.275 0.000 1.140 317 W HN 0.133 nan 8.180 nan 0.000 0.507 318 M N -0.081 119.047 119.600 -0.788 0.000 2.476 318 M HA -0.158 4.322 4.480 0.001 0.000 0.262 318 M C 2.140 178.161 176.300 -0.464 0.000 1.079 318 M CA 0.920 55.526 55.300 -1.157 0.000 1.104 318 M CB -0.582 31.470 32.600 -0.915 0.000 1.409 318 M HN 0.009 nan 8.290 nan 0.000 0.467 319 L N 0.499 121.581 121.223 -0.235 0.000 2.141 319 L HA -0.203 4.137 4.340 0.001 0.000 0.209 319 L C 1.941 178.799 176.870 -0.019 0.000 1.094 319 L CA 1.633 56.422 54.840 -0.085 0.000 0.763 319 L CB -0.224 41.812 42.059 -0.040 0.000 0.908 319 L HN 0.376 nan 8.230 nan 0.000 0.437 320 E N -0.864 119.336 120.200 -0.000 0.000 2.150 320 E HA -0.243 4.108 4.350 0.001 0.000 0.193 320 E C 1.923 178.651 176.600 0.213 0.000 0.985 320 E CA 1.235 57.711 56.400 0.127 0.000 0.814 320 E CB -0.151 29.688 29.700 0.233 0.000 0.752 320 E HN 0.536 nan 8.360 nan 0.000 0.466 321 W N 0.513 121.774 121.300 -0.065 0.000 2.388 321 W HA -0.056 4.605 4.660 0.001 0.000 0.294 321 W C 1.901 178.381 176.519 -0.066 0.000 1.212 321 W CA 0.207 57.495 57.345 -0.094 0.000 1.271 321 W CB -0.906 28.444 29.460 -0.182 0.000 1.126 321 W HN 0.125 nan 8.180 nan 0.000 0.535 322 L N 0.176 121.498 121.223 0.166 0.000 2.201 322 L HA -0.118 4.223 4.340 0.001 0.000 0.212 322 L C 2.334 179.239 176.870 0.059 0.000 1.105 322 L CA 2.441 57.334 54.840 0.088 0.000 0.775 322 L CB -1.277 40.809 42.059 0.045 0.000 0.913 322 L HN 0.099 nan 8.230 nan 0.000 0.440 323 T N -6.002 108.583 114.554 0.053 0.000 3.125 323 T HA 0.041 4.391 4.350 0.001 0.000 0.252 323 T C 1.706 176.410 174.700 0.006 0.000 0.981 323 T CA 0.203 62.316 62.100 0.022 0.000 1.069 323 T CB -0.641 68.225 68.868 -0.003 0.000 1.091 323 T HN -0.005 nan 8.240 nan 0.000 0.460 324 L N 2.821 124.066 121.223 0.036 0.000 2.013 324 L HA 0.086 4.426 4.340 0.001 0.000 0.212 324 L C -0.987 175.833 176.870 -0.083 0.000 1.073 324 L CA 2.101 56.968 54.840 0.045 0.000 0.753 324 L CB -1.020 41.136 42.059 0.161 0.000 0.890 324 L HN 0.175 nan 8.230 nan 0.000 0.432 325 P HA -0.160 nan 4.420 nan 0.000 0.222 325 P C 1.272 178.235 177.300 -0.562 0.000 1.147 325 P CA 1.277 63.831 63.100 -0.910 0.000 0.790 325 P CB -0.028 31.025 31.700 -1.079 0.000 0.780 326 Q N -1.608 118.074 119.800 -0.198 0.000 2.212 326 Q HA 0.043 4.384 4.340 0.001 0.000 0.199 326 Q C 2.095 178.148 176.000 0.089 0.000 0.950 326 Q CA 0.943 56.753 55.803 0.012 0.000 0.863 326 Q CB -0.341 28.602 28.738 0.341 0.000 0.944 326 Q HN 0.310 nan 8.270 nan 0.000 0.465 327 M N 0.110 119.728 119.600 0.030 0.000 2.117 327 M HA -0.150 4.330 4.480 0.001 0.000 0.262 327 M C 2.444 178.730 176.300 -0.024 0.000 1.065 327 M CA 1.297 56.605 55.300 0.013 0.000 1.114 327 M CB -0.508 32.067 32.600 -0.041 0.000 1.361 327 M HN 0.216 nan 8.290 nan 0.000 0.408 328 V N -0.502 119.395 119.914 -0.029 0.000 2.548 328 V HA -0.158 3.963 4.120 0.001 0.000 0.249 328 V C 1.967 178.044 176.094 -0.028 0.000 1.055 328 V CA 2.307 64.629 62.300 0.036 0.000 1.065 328 V CB -0.635 31.355 31.823 0.279 0.000 0.681 328 V HN 0.432 nan 8.190 nan 0.000 0.462 329 T N 1.176 115.620 114.554 -0.184 0.000 2.737 329 T HA -0.019 4.331 4.350 0.001 0.000 0.265 329 T C 2.157 176.555 174.700 -0.503 0.000 1.038 329 T CA 1.765 63.629 62.100 -0.394 0.000 1.144 329 T CB -0.666 67.778 68.868 -0.708 0.000 0.866 329 T HN 0.742 nan 8.240 nan 0.000 0.434 330 A N 1.438 123.991 122.820 -0.445 0.000 1.940 330 A HA -0.158 4.162 4.320 0.001 0.000 0.219 330 A C 2.542 180.162 177.584 0.059 0.000 1.176 330 A CA 2.164 54.186 52.037 -0.024 0.000 0.631 330 A CB -1.278 17.952 19.000 0.383 0.000 0.814 330 A HN 0.485 nan 8.150 nan 0.000 0.446 331 T N -0.424 114.137 114.554 0.012 0.000 2.737 331 T HA 0.002 4.352 4.350 0.001 0.000 0.265 331 T C 1.994 176.705 174.700 0.018 0.000 1.038 331 T CA 1.380 63.486 62.100 0.011 0.000 1.144 331 T CB -0.656 68.190 68.868 -0.037 0.000 0.866 331 T HN 0.582 nan 8.240 nan 0.000 0.434 332 G N 1.382 110.182 108.800 0.001 0.000 2.433 332 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 332 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 332 G C 1.740 176.657 174.900 0.029 0.000 1.186 332 G CA 1.504 46.614 45.100 0.017 0.000 0.779 332 G HN 0.442 nan 8.290 nan 0.000 0.543 333 T N 0.796 115.365 114.554 0.026 0.000 2.699 333 T HA -0.194 4.157 4.350 0.001 0.000 0.268 333 T C 2.632 177.388 174.700 0.094 0.000 1.036 333 T CA 1.784 63.938 62.100 0.090 0.000 1.147 333 T CB -0.412 68.586 68.868 0.217 0.000 0.862 333 T HN 0.344 nan 8.240 nan 0.000 0.446 334 S N 0.550 116.312 115.700 0.103 0.000 2.383 334 S HA -0.036 4.434 4.470 0.001 0.000 0.229 334 S C 1.986 176.632 174.600 0.076 0.000 1.030 334 S CA 0.907 59.163 58.200 0.094 0.000 1.002 334 S CB -0.457 62.805 63.200 0.104 0.000 0.829 334 S HN 0.444 nan 8.310 nan 0.000 0.467 335 L N 0.461 121.723 121.223 0.066 0.000 2.056 335 L HA -0.035 4.305 4.340 0.001 0.000 0.207 335 L C 2.375 179.280 176.870 0.057 0.000 1.078 335 L CA 0.501 55.378 54.840 0.062 0.000 0.749 335 L CB -0.479 41.613 42.059 0.055 0.000 0.901 335 L HN 0.297 nan 8.230 nan 0.000 0.433 336 L N -0.633 120.618 121.223 0.046 0.000 2.012 336 L HA -0.200 4.141 4.340 0.001 0.000 0.210 336 L C 2.461 179.350 176.870 0.031 0.000 1.073 336 L CA 1.610 56.471 54.840 0.035 0.000 0.748 336 L CB -0.800 41.278 42.059 0.032 0.000 0.891 336 L HN -0.015 nan 8.230 nan 0.000 0.431 337 V N -0.624 119.305 119.914 0.026 0.000 2.427 337 V HA -0.242 3.879 4.120 0.001 0.000 0.248 337 V C 2.618 178.732 176.094 0.033 0.000 1.051 337 V CA 1.456 63.757 62.300 0.002 0.000 1.048 337 V CB -0.993 30.811 31.823 -0.032 0.000 0.666 337 V HN 0.507 nan 8.190 nan 0.000 0.456 338 A N -0.461 122.408 122.820 0.082 0.000 1.968 338 A HA -0.187 4.134 4.320 0.001 0.000 0.217 338 A C 2.148 179.819 177.584 0.144 0.000 1.169 338 A CA 1.727 53.865 52.037 0.169 0.000 0.638 338 A CB -0.364 18.750 19.000 0.189 0.000 0.812 338 A HN 0.523 nan 8.150 nan 0.000 0.446 339 E N 0.171 120.427 120.200 0.092 0.000 2.047 339 E HA -0.108 4.243 4.350 0.001 0.000 0.191 339 E C 2.223 178.866 176.600 0.071 0.000 0.987 339 E CA 1.197 57.651 56.400 0.089 0.000 0.799 339 E CB -0.197 29.557 29.700 0.090 0.000 0.752 339 E HN 0.531 nan 8.360 nan 0.000 0.449 340 R N -0.329 120.199 120.500 0.047 0.000 2.091 340 R HA -0.152 4.189 4.340 0.001 0.000 0.238 340 R C 2.371 178.681 176.300 0.016 0.000 1.136 340 R CA 1.354 57.467 56.100 0.022 0.000 0.959 340 R CB -0.496 29.802 30.300 -0.003 0.000 0.856 340 R HN 0.223 nan 8.270 nan 0.000 0.437 341 L N 0.520 121.754 121.223 0.018 0.000 2.093 341 L HA -0.044 4.297 4.340 0.001 0.000 0.208 341 L C 2.181 179.073 176.870 0.037 0.000 1.085 341 L CA 1.828 56.663 54.840 -0.009 0.000 0.755 341 L CB -0.496 41.521 42.059 -0.071 0.000 0.904 341 L HN 0.087 nan 8.230 nan 0.000 0.435 342 A N -0.475 122.411 122.820 0.109 0.000 1.930 342 A HA 0.015 4.336 4.320 0.001 0.000 0.217 342 A C 2.308 179.936 177.584 0.073 0.000 1.175 342 A CA 1.316 53.428 52.037 0.126 0.000 0.627 342 A CB -1.002 18.068 19.000 0.117 0.000 0.815 342 A HN 0.523 nan 8.150 nan 0.000 0.443 343 A N -1.016 121.837 122.820 0.056 0.000 2.235 343 A HA 0.015 4.336 4.320 0.001 0.000 0.208 343 A C 1.813 179.413 177.584 0.028 0.000 1.172 343 A CA 1.048 53.111 52.037 0.042 0.000 0.786 343 A CB -0.329 18.696 19.000 0.041 0.000 0.804 343 A HN 0.659 nan 8.150 nan 0.000 0.479 344 Q N -0.743 119.069 119.800 0.019 0.000 2.384 344 Q HA 0.277 4.617 4.340 0.001 0.000 0.207 344 Q C -0.325 175.681 176.000 0.010 0.000 0.904 344 Q CA 0.033 55.839 55.803 0.005 0.000 0.933 344 Q CB 0.362 29.090 28.738 -0.016 0.000 1.077 344 Q HN 0.645 nan 8.270 nan 0.000 0.522 345 I N 1.960 122.546 120.570 0.026 0.000 2.363 345 I HA -0.001 4.170 4.170 0.001 0.000 0.292 345 I C 0.140 176.284 176.117 0.046 0.000 1.075 345 I CA -0.120 61.203 61.300 0.038 0.000 1.333 345 I CB 0.872 38.912 38.000 0.068 0.000 1.415 345 I HN 0.001 nan 8.210 nan 0.000 0.502 346 D N 5.059 125.482 120.400 0.038 0.000 2.388 346 D HA 0.137 4.778 4.640 0.001 0.000 0.208 346 D C 0.652 176.979 176.300 0.045 0.000 1.035 346 D CA 0.653 54.676 54.000 0.037 0.000 0.875 346 D CB 0.545 41.361 40.800 0.027 0.000 0.984 346 D HN 0.402 nan 8.370 nan 0.000 0.508 347 R N 0.133 120.665 120.500 0.052 0.000 2.604 347 R HA 0.475 4.816 4.340 0.001 0.000 0.270 347 R C -1.725 174.621 176.300 0.077 0.000 1.052 347 R CA -0.479 55.657 56.100 0.059 0.000 0.902 347 R CB 1.489 31.817 30.300 0.047 0.000 1.233 347 R HN -0.085 nan 8.270 nan 0.000 0.455 348 L N 2.170 123.448 121.223 0.092 0.000 2.341 348 L HA 0.789 5.129 4.340 0.001 0.000 0.267 348 L C 0.294 177.215 176.870 0.084 0.000 1.009 348 L CA -0.425 54.481 54.840 0.111 0.000 0.819 348 L CB 2.160 44.315 42.059 0.160 0.000 1.323 348 L HN 0.965 nan 8.230 nan 0.000 0.425 349 G N 0.855 109.704 108.800 0.081 0.000 2.663 349 G HA2 0.171 4.131 3.960 0.001 0.000 0.686 349 G HA3 0.171 4.131 3.960 0.001 0.000 0.686 349 G C -0.699 174.235 174.900 0.056 0.000 1.288 349 G CA -0.381 44.757 45.100 0.063 0.000 0.836 349 G HN 0.939 nan 8.290 nan 0.000 0.584 350 A N 0.000 122.849 122.820 0.048 0.000 2.254 350 A HA 0.000 4.321 4.320 0.001 0.000 0.244 350 A CA 0.000 52.062 52.037 0.042 0.000 0.836 350 A CB 0.000 19.022 19.000 0.037 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486