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 1khd_1_D DATA FIRST_RESID 12 DATA SEQUENCE THQPILEKLF KSQSMTQEES HQLFAAIVRG ELEDSQLAAA LISMKMRGER DATA SEQUENCE PEEIAGAASA LLADAQPFPR PDYDFADIVG TGGDGXXSIN ISTASAFVAA DATA SEQUENCE SCGAKVAKHG NRSXXQPLAG SCDLLQAFGI RLDMSAEDSR QALDDLNVCF DATA SEQUENCE LFAPQYHTGF RHAMPVRQQL KTRTIFNVLG PLINPARPPK ALIGVYSPEL DATA SEQUENCE VLPIAQALKV LGYKNAAVVH GGGMDEVAIH TPTQVAELNN GEIESYQLSP DATA SEQUENCE QDFGLQSYSL NALQGGTPEE NRDILARLLQ GKGDAAHARQ VAANVALLLK DATA SEQUENCE LFGQDNLRHN AQLALETIRS GTAFERVTAL AAR 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.401 174.700 -0.498 0.000 1.109 12 T CA 0.000 61.893 62.100 -0.345 0.000 1.349 12 T CB 0.000 68.770 68.868 -0.164 0.000 0.612 13 H N 1.936 120.981 119.070 -0.041 0.000 2.767 13 H HA 0.154 4.710 4.556 -0.000 0.000 0.260 13 H C 1.700 176.981 175.328 -0.080 0.000 1.172 13 H CA -0.093 55.922 56.048 -0.054 0.000 1.048 13 H CB 1.259 30.986 29.762 -0.058 0.000 1.697 13 H HN 0.696 nan 8.280 nan 0.000 0.606 14 Q N 2.023 121.819 119.800 -0.007 0.000 2.112 14 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 14 Q C -0.885 175.072 176.000 -0.073 0.000 0.987 14 Q CA 1.724 57.502 55.803 -0.042 0.000 0.858 14 Q CB -0.728 27.994 28.738 -0.028 0.000 0.905 14 Q HN 0.296 nan 8.270 nan 0.000 0.420 15 P HA -0.151 nan 4.420 nan 0.000 0.216 15 P C 0.860 178.114 177.300 -0.077 0.000 1.150 15 P CA 1.365 64.436 63.100 -0.048 0.000 0.843 15 P CB -0.091 31.596 31.700 -0.022 0.000 0.787 16 I N -1.656 118.875 120.570 -0.065 0.000 2.286 16 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 16 I C 2.080 178.070 176.117 -0.212 0.000 1.104 16 I CA 0.975 62.220 61.300 -0.091 0.000 1.397 16 I CB -0.606 37.366 38.000 -0.048 0.000 1.072 16 I HN -0.082 nan 8.210 nan 0.000 0.417 17 L N 0.473 121.511 121.223 -0.308 0.000 2.046 17 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 17 L C 2.629 178.869 176.870 -1.050 0.000 1.077 17 L CA 1.809 56.229 54.840 -0.701 0.000 0.747 17 L CB -1.372 40.302 42.059 -0.642 0.000 0.896 17 L HN 0.306 nan 8.230 nan 0.000 0.432 18 E N -0.050 119.821 120.200 -0.548 0.000 2.153 18 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 18 E C 2.108 178.618 176.600 -0.151 0.000 0.988 18 E CA 0.835 57.071 56.400 -0.274 0.000 0.811 18 E CB -0.022 29.630 29.700 -0.080 0.000 0.746 18 E HN 0.441 nan 8.360 nan 0.000 0.466 19 K N 0.760 121.066 120.400 -0.157 0.000 2.057 19 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 19 K C 2.311 178.879 176.600 -0.053 0.000 1.050 19 K CA 0.612 56.856 56.287 -0.072 0.000 0.935 19 K CB -0.035 32.428 32.500 -0.062 0.000 0.715 19 K HN 0.043 nan 8.250 nan 0.000 0.439 20 L N 0.133 121.280 121.223 -0.127 0.000 2.083 20 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 20 L C 2.166 179.131 176.870 0.159 0.000 1.083 20 L CA 1.243 56.068 54.840 -0.025 0.000 0.752 20 L CB -0.368 41.645 42.059 -0.076 0.000 0.899 20 L HN 0.228 nan 8.230 nan 0.000 0.433 21 F N 0.045 120.000 119.950 0.008 0.000 2.451 21 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 21 F C 1.994 177.798 175.800 0.006 0.000 1.101 21 F CA 0.407 58.411 58.000 0.007 0.000 1.436 21 F CB -0.079 38.925 39.000 0.005 0.000 1.074 21 F HN 0.059 nan 8.300 nan 0.000 0.553 22 K N -0.077 120.428 120.400 0.175 0.000 2.387 22 K HA 0.109 4.429 4.320 -0.000 0.000 0.198 22 K C 0.609 177.252 176.600 0.072 0.000 1.022 22 K CA 0.158 56.505 56.287 0.100 0.000 1.128 22 K CB 0.362 32.900 32.500 0.063 0.000 0.853 22 K HN -0.060 nan 8.250 nan 0.000 0.523 23 S N 1.196 116.947 115.700 0.085 0.000 3.586 23 S HA -0.167 4.303 4.470 -0.000 0.000 0.309 23 S C -0.321 174.303 174.600 0.040 0.000 1.195 23 S CA 0.734 58.970 58.200 0.060 0.000 0.895 23 S CB -1.227 62.001 63.200 0.047 0.000 0.983 23 S HN 0.480 nan 8.310 nan 0.000 0.563 24 Q N 0.713 120.534 119.800 0.034 0.000 2.222 24 Q HA 0.598 4.938 4.340 -0.000 0.000 0.252 24 Q C 0.103 176.110 176.000 0.012 0.000 0.926 24 Q CA -0.286 55.527 55.803 0.017 0.000 0.899 24 Q CB 1.632 30.376 28.738 0.010 0.000 1.250 24 Q HN 0.253 nan 8.270 nan 0.000 0.441 25 S N 1.611 117.315 115.700 0.007 0.000 2.565 25 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 25 S C -0.196 174.403 174.600 -0.001 0.000 1.309 25 S CA -0.468 57.733 58.200 0.003 0.000 1.043 25 S CB 0.403 63.602 63.200 -0.002 0.000 0.939 25 S HN 0.435 nan 8.310 nan 0.000 0.504 26 M N 3.171 122.771 119.600 -0.001 0.000 2.288 26 M HA 0.263 4.743 4.480 -0.000 0.000 0.334 26 M C 0.859 177.158 176.300 -0.001 0.000 1.150 26 M CA -0.668 54.632 55.300 -0.000 0.000 1.118 26 M CB 1.253 33.859 32.600 0.010 0.000 1.501 26 M HN 0.801 nan 8.290 nan 0.000 0.462 27 T N -1.862 112.692 114.554 0.001 0.000 2.754 27 T HA 0.077 4.427 4.350 -0.000 0.000 0.286 27 T C 0.796 175.499 174.700 0.005 0.000 0.997 27 T CA -0.577 61.523 62.100 0.000 0.000 0.982 27 T CB 0.977 69.845 68.868 0.001 0.000 1.027 27 T HN 0.816 nan 8.240 nan 0.000 0.529 28 Q N -0.211 119.591 119.800 0.003 0.000 2.135 28 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 28 Q C 2.091 178.118 176.000 0.045 0.000 0.981 28 Q CA 1.958 57.769 55.803 0.013 0.000 0.856 28 Q CB -0.179 28.564 28.738 0.009 0.000 0.902 28 Q HN 0.846 nan 8.270 nan 0.000 0.425 29 E N 0.643 120.860 120.200 0.029 0.000 2.107 29 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 29 E C 1.563 178.196 176.600 0.055 0.000 0.982 29 E CA 1.617 58.035 56.400 0.029 0.000 0.809 29 E CB 0.017 29.711 29.700 -0.010 0.000 0.756 29 E HN 0.449 nan 8.360 nan 0.000 0.459 30 E N -0.327 119.896 120.200 0.038 0.000 2.077 30 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 30 E C 2.037 178.669 176.600 0.054 0.000 0.989 30 E CA 1.210 57.631 56.400 0.035 0.000 0.800 30 E CB -0.215 29.495 29.700 0.016 0.000 0.746 30 E HN 0.181 nan 8.360 nan 0.000 0.452 31 S N -0.257 115.484 115.700 0.069 0.000 2.368 31 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 31 S C 1.920 176.616 174.600 0.161 0.000 1.030 31 S CA 1.623 59.889 58.200 0.108 0.000 0.999 31 S CB -0.254 62.958 63.200 0.019 0.000 0.844 31 S HN 0.413 nan 8.310 nan 0.000 0.459 32 H N 0.354 119.440 119.070 0.026 0.000 2.319 32 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 32 H C 2.381 177.730 175.328 0.034 0.000 1.092 32 H CA 2.185 58.252 56.048 0.031 0.000 1.302 32 H CB -0.138 29.630 29.762 0.010 0.000 1.373 32 H HN 0.462 nan 8.280 nan 0.000 0.497 33 Q N -0.401 119.527 119.800 0.214 0.000 2.124 33 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 33 Q C 2.330 178.216 176.000 -0.190 0.000 0.977 33 Q CA 1.333 57.173 55.803 0.062 0.000 0.850 33 Q CB -0.029 28.731 28.738 0.037 0.000 0.901 33 Q HN 0.414 nan 8.270 nan 0.000 0.429 34 L N -0.645 120.476 121.223 -0.170 0.000 2.027 34 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 34 L C 1.677 178.389 176.870 -0.264 0.000 1.074 34 L CA 1.680 56.331 54.840 -0.314 0.000 0.745 34 L CB -0.301 41.651 42.059 -0.178 0.000 0.898 34 L HN 0.088 nan 8.230 nan 0.000 0.433 35 F N -0.402 119.450 119.950 -0.163 0.000 2.407 35 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 35 F C 2.401 178.146 175.800 -0.091 0.000 1.097 35 F CA 0.831 58.752 58.000 -0.131 0.000 1.422 35 F CB -0.890 38.010 39.000 -0.167 0.000 1.067 35 F HN 0.174 nan 8.300 nan 0.000 0.539 36 A N -0.062 122.786 122.820 0.047 0.000 1.930 36 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 36 A C 2.420 180.022 177.584 0.030 0.000 1.175 36 A CA 1.591 53.661 52.037 0.055 0.000 0.627 36 A CB -1.107 17.963 19.000 0.116 0.000 0.815 36 A HN 0.276 nan 8.150 nan 0.000 0.443 37 A N 0.010 122.801 122.820 -0.048 0.000 1.898 37 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 37 A C 2.095 179.645 177.584 -0.057 0.000 1.181 37 A CA 1.340 53.358 52.037 -0.032 0.000 0.620 37 A CB -0.569 18.380 19.000 -0.084 0.000 0.819 37 A HN 0.477 nan 8.150 nan 0.000 0.442 38 I N 0.481 120.982 120.570 -0.116 0.000 2.163 38 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 38 I C 2.291 178.414 176.117 0.009 0.000 1.085 38 I CA 1.774 63.011 61.300 -0.106 0.000 1.347 38 I CB -0.320 37.540 38.000 -0.233 0.000 1.044 38 I HN 0.326 nan 8.210 nan 0.000 0.408 39 V N -1.495 118.465 119.914 0.077 0.000 3.444 39 V HA -0.023 4.097 4.120 -0.000 0.000 0.271 39 V C 1.697 177.944 176.094 0.254 0.000 1.188 39 V CA 1.026 63.437 62.300 0.184 0.000 1.168 39 V CB -0.919 31.021 31.823 0.194 0.000 0.810 39 V HN 0.359 nan 8.190 nan 0.000 0.500 40 R N 0.465 121.017 120.500 0.087 0.000 2.476 40 R HA 0.426 4.766 4.340 -0.000 0.000 0.276 40 R C 1.471 177.551 176.300 -0.368 0.000 0.941 40 R CA 0.421 56.522 56.100 0.002 0.000 1.088 40 R CB 0.755 31.067 30.300 0.020 0.000 1.216 40 R HN 0.641 nan 8.270 nan 0.000 0.533 41 G N 1.882 110.337 108.800 -0.575 0.000 2.198 41 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 41 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 41 G C 0.375 175.097 174.900 -0.296 0.000 1.042 41 G CA 0.381 45.041 45.100 -0.734 0.000 0.791 41 G HN 0.454 nan 8.290 nan 0.000 0.502 42 E N -1.339 118.767 120.200 -0.156 0.000 2.442 42 E HA 0.205 4.555 4.350 -0.000 0.000 0.195 42 E C 0.741 177.319 176.600 -0.036 0.000 1.030 42 E CA 0.091 56.452 56.400 -0.065 0.000 0.869 42 E CB 0.350 30.054 29.700 0.006 0.000 0.857 42 E HN 0.453 nan 8.360 nan 0.000 0.505 43 L N 1.584 122.776 121.223 -0.052 0.000 2.334 43 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 43 L C 0.473 177.327 176.870 -0.026 0.000 1.036 43 L CA -0.380 54.443 54.840 -0.029 0.000 0.807 43 L CB 1.250 43.283 42.059 -0.042 0.000 1.231 43 L HN -0.158 nan 8.230 nan 0.000 0.438 44 E N 0.912 121.107 120.200 -0.007 0.000 2.374 44 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 44 E C 0.145 176.747 176.600 0.003 0.000 1.101 44 E CA -0.280 56.119 56.400 -0.001 0.000 0.907 44 E CB 0.703 30.407 29.700 0.008 0.000 1.014 44 E HN 0.478 nan 8.360 nan 0.000 0.427 45 D N 0.637 121.040 120.400 0.005 0.000 2.133 45 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 45 D C 1.866 178.174 176.300 0.014 0.000 0.997 45 D CA 1.915 55.920 54.000 0.007 0.000 0.840 45 D CB -0.162 40.642 40.800 0.006 0.000 0.947 45 D HN 0.438 nan 8.370 nan 0.000 0.452 46 S N 0.217 115.927 115.700 0.016 0.000 2.356 46 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 46 S C 1.957 176.585 174.600 0.047 0.000 1.032 46 S CA 1.018 59.231 58.200 0.021 0.000 1.005 46 S CB -0.534 62.676 63.200 0.018 0.000 0.867 46 S HN 0.296 nan 8.310 nan 0.000 0.449 47 Q N 0.432 120.266 119.800 0.057 0.000 2.079 47 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 47 Q C 2.300 178.339 176.000 0.065 0.000 0.974 47 Q CA 1.366 57.223 55.803 0.090 0.000 0.840 47 Q CB -0.413 28.360 28.738 0.058 0.000 0.898 47 Q HN 0.516 nan 8.270 nan 0.000 0.430 48 L N 0.761 121.997 121.223 0.021 0.000 2.017 48 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 48 L C 2.149 179.042 176.870 0.037 0.000 1.073 48 L CA 2.206 57.046 54.840 0.000 0.000 0.745 48 L CB -0.998 41.058 42.059 -0.005 0.000 0.894 48 L HN 0.128 nan 8.230 nan 0.000 0.432 49 A N -0.265 122.581 122.820 0.043 0.000 1.883 49 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 49 A C 2.481 180.102 177.584 0.062 0.000 1.186 49 A CA 2.190 54.255 52.037 0.048 0.000 0.624 49 A CB -1.335 17.681 19.000 0.027 0.000 0.822 49 A HN 0.622 nan 8.150 nan 0.000 0.444 50 A N -0.189 122.678 122.820 0.079 0.000 1.908 50 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 50 A C 2.530 180.258 177.584 0.240 0.000 1.181 50 A CA 2.374 54.481 52.037 0.117 0.000 0.627 50 A CB -1.093 18.001 19.000 0.157 0.000 0.818 50 A HN 1.129 nan 8.150 nan 0.000 0.445 51 A N -0.300 122.644 122.820 0.207 0.000 1.902 51 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 51 A C 2.190 179.836 177.584 0.102 0.000 1.181 51 A CA 1.520 53.637 52.037 0.133 0.000 0.623 51 A CB -0.605 18.386 19.000 -0.015 0.000 0.818 51 A HN 0.482 nan 8.150 nan 0.000 0.443 52 L N -0.391 120.884 121.223 0.087 0.000 2.017 52 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 52 L C 2.393 179.320 176.870 0.095 0.000 1.073 52 L CA 0.855 55.756 54.840 0.102 0.000 0.745 52 L CB -0.540 41.598 42.059 0.132 0.000 0.894 52 L HN 0.310 nan 8.230 nan 0.000 0.432 53 I N 0.045 120.664 120.570 0.083 0.000 2.315 53 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 53 I C 2.868 179.027 176.117 0.069 0.000 1.117 53 I CA 1.663 63.001 61.300 0.062 0.000 1.404 53 I CB -1.191 36.830 38.000 0.034 0.000 1.071 53 I HN 0.348 nan 8.210 nan 0.000 0.419 54 S N 0.863 116.626 115.700 0.104 0.000 2.383 54 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 54 S C 2.022 176.680 174.600 0.096 0.000 1.026 54 S CA 0.985 59.258 58.200 0.123 0.000 0.981 54 S CB -0.497 62.847 63.200 0.241 0.000 0.818 54 S HN 0.366 nan 8.310 nan 0.000 0.472 55 M N 1.404 121.059 119.600 0.093 0.000 2.156 55 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 55 M C 2.556 178.892 176.300 0.061 0.000 1.067 55 M CA 1.535 56.878 55.300 0.072 0.000 1.131 55 M CB -0.402 32.244 32.600 0.077 0.000 1.368 55 M HN 0.377 nan 8.290 nan 0.000 0.416 56 K N 1.035 121.476 120.400 0.067 0.000 2.032 56 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 56 K C 1.848 178.479 176.600 0.051 0.000 1.048 56 K CA 1.665 57.990 56.287 0.062 0.000 0.927 56 K CB -0.063 32.472 32.500 0.058 0.000 0.712 56 K HN 0.275 nan 8.250 nan 0.000 0.441 57 M N -0.053 119.574 119.600 0.045 0.000 2.229 57 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 57 M C 2.425 178.745 176.300 0.034 0.000 1.063 57 M CA 1.450 56.771 55.300 0.035 0.000 1.114 57 M CB -0.127 32.491 32.600 0.030 0.000 1.387 57 M HN 0.179 nan 8.290 nan 0.000 0.420 58 R N 0.581 121.104 120.500 0.038 0.000 2.093 58 R HA 0.079 4.419 4.340 -0.000 0.000 0.224 58 R C 0.075 176.390 176.300 0.025 0.000 1.101 58 R CA 1.185 57.304 56.100 0.032 0.000 0.979 58 R CB 0.235 30.557 30.300 0.035 0.000 0.877 58 R HN 0.365 nan 8.270 nan 0.000 0.441 59 G N 1.654 110.472 108.800 0.029 0.000 3.448 59 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 59 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 59 G C -1.456 173.448 174.900 0.008 0.000 1.151 59 G CA -0.597 44.517 45.100 0.022 0.000 1.023 59 G HN 0.311 nan 8.290 nan 0.000 0.499 60 E N 0.566 120.768 120.200 0.002 0.000 2.384 60 E HA 0.562 4.912 4.350 -0.000 0.000 0.266 60 E C 1.161 177.737 176.600 -0.040 0.000 1.012 60 E CA 0.836 57.224 56.400 -0.021 0.000 0.901 60 E CB 0.397 30.075 29.700 -0.037 0.000 0.967 60 E HN 1.001 nan 8.360 nan 0.000 0.435 61 R N 4.412 124.887 120.500 -0.042 0.000 2.573 61 R HA 0.291 4.631 4.340 -0.000 0.000 0.272 61 R C -1.867 174.395 176.300 -0.063 0.000 1.009 61 R CA -1.428 54.644 56.100 -0.046 0.000 1.059 61 R CB -0.794 29.487 30.300 -0.033 0.000 1.112 61 R HN 0.490 nan 8.270 nan 0.000 0.517 62 P HA -0.297 nan 4.420 nan 0.000 0.216 62 P C 0.671 177.931 177.300 -0.067 0.000 1.153 62 P CA 1.735 64.793 63.100 -0.070 0.000 0.858 62 P CB 0.262 31.927 31.700 -0.060 0.000 0.789 63 E N 1.166 121.335 120.200 -0.051 0.000 2.110 63 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 63 E C 1.743 178.309 176.600 -0.056 0.000 0.988 63 E CA 1.206 57.580 56.400 -0.043 0.000 0.804 63 E CB -0.928 28.756 29.700 -0.027 0.000 0.745 63 E HN 0.387 nan 8.360 nan 0.000 0.458 64 E N 0.812 120.971 120.200 -0.068 0.000 2.106 64 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 64 E C 2.390 178.882 176.600 -0.180 0.000 0.984 64 E CA 0.946 57.290 56.400 -0.093 0.000 0.806 64 E CB -0.145 29.512 29.700 -0.071 0.000 0.750 64 E HN 0.304 nan 8.360 nan 0.000 0.458 65 I N 1.291 121.759 120.570 -0.170 0.000 2.202 65 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 65 I C 2.591 178.588 176.117 -0.201 0.000 1.091 65 I CA 0.938 62.108 61.300 -0.217 0.000 1.368 65 I CB -0.315 37.587 38.000 -0.163 0.000 1.058 65 I HN 0.070 nan 8.210 nan 0.000 0.410 66 A N 0.968 123.710 122.820 -0.129 0.000 1.902 66 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 66 A C 2.435 179.970 177.584 -0.082 0.000 1.181 66 A CA 1.901 53.887 52.037 -0.086 0.000 0.623 66 A CB -1.430 17.543 19.000 -0.046 0.000 0.818 66 A HN 0.461 nan 8.150 nan 0.000 0.443 67 G N -0.542 108.210 108.800 -0.081 0.000 2.418 67 G HA2 0.007 3.967 3.960 -0.000 0.000 0.217 67 G HA3 0.007 3.967 3.960 -0.000 0.000 0.217 67 G C 1.752 176.548 174.900 -0.174 0.000 1.158 67 G CA 1.500 46.580 45.100 -0.033 0.000 0.771 67 G HN 0.783 nan 8.290 nan 0.000 0.545 68 A N 1.241 123.852 122.820 -0.348 0.000 1.877 68 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 68 A C 2.836 180.176 177.584 -0.406 0.000 1.186 68 A CA 2.311 53.965 52.037 -0.639 0.000 0.620 68 A CB -0.898 17.287 19.000 -1.359 0.000 0.822 68 A HN 0.820 nan 8.150 nan 0.000 0.443 69 A N -0.783 121.862 122.820 -0.290 0.000 1.933 69 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 69 A C 2.472 180.006 177.584 -0.083 0.000 1.175 69 A CA 2.208 54.160 52.037 -0.141 0.000 0.628 69 A CB -0.923 18.019 19.000 -0.096 0.000 0.814 69 A HN 0.595 nan 8.150 nan 0.000 0.444 70 S N -0.394 115.242 115.700 -0.106 0.000 2.368 70 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 70 S C 2.143 176.632 174.600 -0.185 0.000 1.030 70 S CA 1.576 59.742 58.200 -0.055 0.000 0.999 70 S CB -0.439 62.804 63.200 0.072 0.000 0.844 70 S HN 0.816 nan 8.310 nan 0.000 0.459 71 A N 1.500 124.014 122.820 -0.510 0.000 1.930 71 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 71 A C 2.168 179.698 177.584 -0.091 0.000 1.175 71 A CA 0.995 52.704 52.037 -0.547 0.000 0.627 71 A CB -0.566 18.093 19.000 -0.568 0.000 0.815 71 A HN 0.527 nan 8.150 nan 0.000 0.443 72 L N -0.552 120.674 121.223 0.005 0.000 2.056 72 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 72 L C 2.507 179.516 176.870 0.232 0.000 1.078 72 L CA 1.415 56.375 54.840 0.201 0.000 0.749 72 L CB -1.199 41.012 42.059 0.254 0.000 0.901 72 L HN 0.404 nan 8.230 nan 0.000 0.433 73 L N -0.402 120.906 121.223 0.143 0.000 2.093 73 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 73 L C 2.646 179.557 176.870 0.067 0.000 1.085 73 L CA 0.934 55.840 54.840 0.110 0.000 0.755 73 L CB -0.559 41.543 42.059 0.073 0.000 0.904 73 L HN 0.197 nan 8.230 nan 0.000 0.435 74 A N -0.913 121.949 122.820 0.071 0.000 2.125 74 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 74 A C 1.478 179.108 177.584 0.077 0.000 1.156 74 A CA 1.844 53.931 52.037 0.084 0.000 0.671 74 A CB -0.331 18.748 19.000 0.132 0.000 0.794 74 A HN 0.348 nan 8.150 nan 0.000 0.459 75 D N -1.608 118.839 120.400 0.079 0.000 2.469 75 D HA 0.421 5.061 4.640 -0.000 0.000 0.213 75 D C 0.566 176.887 176.300 0.036 0.000 1.135 75 D CA 0.537 54.583 54.000 0.077 0.000 0.834 75 D CB 0.442 41.311 40.800 0.115 0.000 1.009 75 D HN 0.404 nan 8.370 nan 0.000 0.507 76 A N 0.490 123.293 122.820 -0.028 0.000 2.332 76 A HA 0.325 4.645 4.320 -0.000 0.000 0.258 76 A C 0.518 178.076 177.584 -0.044 0.000 1.087 76 A CA -0.403 51.531 52.037 -0.172 0.000 0.802 76 A CB 0.433 19.185 19.000 -0.412 0.000 1.042 76 A HN -0.024 nan 8.150 nan 0.000 0.489 77 Q N 1.230 121.026 119.800 -0.007 0.000 2.421 77 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 77 Q C -2.023 174.081 176.000 0.174 0.000 1.013 77 Q CA -1.340 54.500 55.803 0.061 0.000 0.895 77 Q CB 0.059 28.785 28.738 -0.020 0.000 1.271 77 Q HN 0.604 nan 8.270 nan 0.000 0.460 78 P HA 0.225 nan 4.420 nan 0.000 0.272 78 P C -1.015 176.466 177.300 0.302 0.000 1.240 78 P CA -0.121 63.076 63.100 0.161 0.000 0.791 78 P CB 0.545 32.294 31.700 0.081 0.000 0.978 79 F N 1.577 121.563 119.950 0.061 0.000 2.604 79 F HA 0.351 4.878 4.527 -0.000 0.000 0.316 79 F C -2.405 173.385 175.800 -0.017 0.000 1.136 79 F CA -2.349 55.676 58.000 0.042 0.000 0.989 79 F CB 1.880 40.846 39.000 -0.056 0.000 1.258 79 F HN 0.143 nan 8.300 nan 0.000 0.451 80 P HA 0.063 nan 4.420 nan 0.000 0.263 80 P C -0.657 176.369 177.300 -0.457 0.000 1.345 80 P CA -0.033 62.778 63.100 -0.482 0.000 1.119 80 P CB 0.275 31.687 31.700 -0.480 0.000 1.363 81 R N 5.558 125.974 120.500 -0.140 0.000 2.370 81 R HA 0.217 4.557 4.340 -0.000 0.000 0.309 81 R C -1.753 174.440 176.300 -0.178 0.000 1.059 81 R CA -1.272 54.806 56.100 -0.036 0.000 0.981 81 R CB 0.320 30.670 30.300 0.083 0.000 0.972 81 R HN 0.351 nan 8.270 nan 0.000 0.437 82 P HA 0.178 nan 4.420 nan 0.000 0.278 82 P C -0.908 176.173 177.300 -0.365 0.000 1.258 82 P CA -0.363 62.405 63.100 -0.552 0.000 0.811 82 P CB 1.028 31.969 31.700 -1.266 0.000 1.063 83 D N -1.392 118.834 120.400 -0.290 0.000 2.354 83 D HA 0.036 4.676 4.640 -0.000 0.000 0.209 83 D C 0.404 176.714 176.300 0.016 0.000 1.015 83 D CA 0.496 54.447 54.000 -0.082 0.000 0.867 83 D CB -0.477 40.310 40.800 -0.021 0.000 0.933 83 D HN 0.436 nan 8.370 nan 0.000 0.520 84 Y N 0.505 120.880 120.300 0.124 0.000 2.357 84 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 84 Y C 0.362 176.423 175.900 0.268 0.000 1.260 84 Y CA -1.482 56.710 58.100 0.153 0.000 1.425 84 Y CB 0.094 38.626 38.460 0.119 0.000 1.326 84 Y HN -0.277 nan 8.280 nan 0.000 0.580 85 D N 2.261 122.971 120.400 0.516 0.000 2.424 85 D HA 0.254 4.894 4.640 -0.000 0.000 0.244 85 D C -0.571 176.166 176.300 0.730 0.000 1.134 85 D CA 0.715 54.974 54.000 0.431 0.000 0.881 85 D CB 0.178 41.152 40.800 0.290 0.000 1.191 85 D HN 0.621 nan 8.370 nan 0.000 0.445 86 F N -0.770 119.357 119.950 0.296 0.000 2.741 86 F HA 0.741 5.268 4.527 -0.000 0.000 0.311 86 F C -1.581 174.337 175.800 0.198 0.000 1.149 86 F CA -1.011 57.217 58.000 0.381 0.000 0.930 86 F CB 0.925 40.136 39.000 0.352 0.000 1.312 86 F HN 0.383 nan 8.300 nan 0.000 0.450 87 A N 0.932 123.905 122.820 0.255 0.000 2.529 87 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 87 A C -2.208 175.464 177.584 0.146 0.000 1.205 87 A CA -0.539 51.509 52.037 0.018 0.000 0.671 87 A CB 1.614 20.643 19.000 0.049 0.000 1.301 87 A HN 0.882 nan 8.150 nan 0.000 0.450 88 D N -0.307 120.150 120.400 0.096 0.000 2.419 88 D HA 0.644 5.284 4.640 -0.000 0.000 0.234 88 D C -1.465 174.894 176.300 0.098 0.000 1.014 88 D CA -0.147 53.918 54.000 0.108 0.000 0.919 88 D CB 1.808 42.663 40.800 0.091 0.000 1.366 88 D HN 0.615 nan 8.370 nan 0.000 0.490 89 I N 2.910 123.536 120.570 0.093 0.000 2.529 89 I HA 0.537 4.707 4.170 -0.000 0.000 0.284 89 I C -1.787 174.375 176.117 0.075 0.000 1.088 89 I CA -0.417 60.931 61.300 0.079 0.000 1.062 89 I CB 1.106 39.156 38.000 0.084 0.000 1.218 89 I HN 0.208 nan 8.210 nan 0.000 0.442 90 V N 5.710 125.661 119.914 0.061 0.000 3.282 90 V HA 0.898 5.018 4.120 -0.000 0.000 0.295 90 V C -0.727 175.396 176.094 0.049 0.000 1.451 90 V CA 0.070 62.409 62.300 0.066 0.000 1.062 90 V CB 2.235 34.107 31.823 0.082 0.000 1.128 90 V HN 0.778 nan 8.190 nan 0.000 0.456 91 G N 0.088 108.923 108.800 0.058 0.000 2.600 91 G HA2 0.523 4.483 3.960 -0.000 0.000 0.303 91 G HA3 0.523 4.483 3.960 -0.000 0.000 0.303 91 G C 0.709 175.654 174.900 0.076 0.000 1.253 91 G CA 0.335 45.469 45.100 0.058 0.000 0.974 91 G HN 1.361 nan 8.290 nan 0.000 0.483 92 T N -2.482 112.127 114.554 0.093 0.000 3.023 92 T HA 0.383 4.733 4.350 -0.000 0.000 0.266 92 T C 1.577 176.386 174.700 0.182 0.000 1.093 92 T CA 1.273 63.457 62.100 0.139 0.000 1.129 92 T CB -0.548 68.417 68.868 0.163 0.000 0.899 92 T HN 2.347 nan 8.240 nan 0.000 0.491 93 G N 0.756 109.656 108.800 0.166 0.000 2.645 93 G HA2 0.256 4.216 3.960 -0.000 0.000 0.239 93 G HA3 0.256 4.216 3.960 -0.000 0.000 0.239 93 G C 0.724 175.720 174.900 0.162 0.000 1.331 93 G CA 0.150 45.331 45.100 0.134 0.000 0.890 93 G HN 1.713 nan 8.290 nan 0.000 0.572 94 G N -1.357 107.479 108.800 0.060 0.000 2.179 94 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.257 94 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.257 94 G C 0.629 175.480 174.900 -0.082 0.000 1.010 94 G CA 1.563 46.626 45.100 -0.062 0.000 0.736 94 G HN 2.254 nan 8.290 nan 0.000 0.513 95 D N -1.318 119.110 120.400 0.046 0.000 2.392 95 D HA 0.469 5.109 4.640 -0.000 0.000 0.206 95 D C 1.403 177.729 176.300 0.043 0.000 1.046 95 D CA 0.897 54.951 54.000 0.090 0.000 0.865 95 D CB 0.424 41.316 40.800 0.153 0.000 0.969 95 D HN 1.627 nan 8.370 nan 0.000 0.509 100 I N 0.451 120.943 120.570 -0.130 0.000 2.938 100 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 100 I C 0.418 176.480 176.117 -0.092 0.000 1.182 100 I CA -0.264 60.953 61.300 -0.137 0.000 1.388 100 I CB 0.423 38.266 38.000 -0.262 0.000 1.390 100 I HN 0.577 nan 8.210 nan 0.000 0.600 101 N N 4.831 123.498 118.700 -0.054 0.000 2.402 101 N HA 0.122 4.862 4.740 -0.000 0.000 0.252 101 N C 0.556 176.064 175.510 -0.003 0.000 1.118 101 N CA -0.330 52.711 53.050 -0.015 0.000 0.945 101 N CB 0.939 39.430 38.487 0.007 0.000 1.147 101 N HN 0.632 nan 8.380 nan 0.000 0.495 102 I N 2.299 122.865 120.570 -0.007 0.000 2.480 102 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 102 I C 2.391 178.531 176.117 0.037 0.000 1.124 102 I CA 0.754 62.056 61.300 0.003 0.000 1.444 102 I CB -1.285 36.707 38.000 -0.013 0.000 1.098 102 I HN 0.566 nan 8.210 nan 0.000 0.428 103 S N 0.281 116.008 115.700 0.045 0.000 2.383 103 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 103 S C 1.995 176.644 174.600 0.081 0.000 1.030 103 S CA 1.887 60.123 58.200 0.061 0.000 1.002 103 S CB -1.004 62.235 63.200 0.065 0.000 0.829 103 S HN 0.400 nan 8.310 nan 0.000 0.467 104 T N 2.759 117.376 114.554 0.104 0.000 2.737 104 T HA 0.106 4.456 4.350 -0.000 0.000 0.265 104 T C 2.283 177.131 174.700 0.246 0.000 1.038 104 T CA 1.419 63.617 62.100 0.162 0.000 1.144 104 T CB -0.924 68.056 68.868 0.187 0.000 0.866 104 T HN 0.638 nan 8.240 nan 0.000 0.434 105 A N 1.457 124.402 122.820 0.208 0.000 1.908 105 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 105 A C 2.607 180.294 177.584 0.172 0.000 1.181 105 A CA 1.993 54.157 52.037 0.211 0.000 0.627 105 A CB -0.927 18.150 19.000 0.128 0.000 0.818 105 A HN 0.437 nan 8.150 nan 0.000 0.445 106 S N -0.186 115.578 115.700 0.107 0.000 2.382 106 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 106 S C 2.255 176.885 174.600 0.051 0.000 1.027 106 S CA 1.128 59.370 58.200 0.070 0.000 0.991 106 S CB -0.427 62.805 63.200 0.052 0.000 0.823 106 S HN 0.803 nan 8.310 nan 0.000 0.469 107 A N 0.813 123.643 122.820 0.018 0.000 1.902 107 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 107 A C 1.810 179.288 177.584 -0.177 0.000 1.181 107 A CA 1.292 53.266 52.037 -0.105 0.000 0.623 107 A CB -0.787 18.082 19.000 -0.218 0.000 0.818 107 A HN 0.471 nan 8.150 nan 0.000 0.443 108 F N -0.485 119.481 119.950 0.025 0.000 2.206 108 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 108 F C 2.393 178.186 175.800 -0.010 0.000 1.090 108 F CA 1.152 59.150 58.000 -0.004 0.000 1.323 108 F CB -0.446 38.535 39.000 -0.033 0.000 1.028 108 F HN 0.016 nan 8.300 nan 0.000 0.492 109 V N -0.239 119.773 119.914 0.163 0.000 2.358 109 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 109 V C 2.545 178.660 176.094 0.035 0.000 1.047 109 V CA 1.718 64.070 62.300 0.087 0.000 1.035 109 V CB -1.228 30.636 31.823 0.068 0.000 0.658 109 V HN 0.330 nan 8.190 nan 0.000 0.452 110 A N -0.031 122.798 122.820 0.015 0.000 1.930 110 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 110 A C 2.390 179.932 177.584 -0.070 0.000 1.175 110 A CA 1.828 53.846 52.037 -0.032 0.000 0.627 110 A CB -0.658 18.327 19.000 -0.025 0.000 0.815 110 A HN 0.552 nan 8.150 nan 0.000 0.443 111 A N -0.565 122.227 122.820 -0.046 0.000 1.972 111 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 111 A C 2.318 179.883 177.584 -0.031 0.000 1.169 111 A CA 1.890 53.896 52.037 -0.051 0.000 0.635 111 A CB -0.635 18.344 19.000 -0.034 0.000 0.810 111 A HN 0.434 nan 8.150 nan 0.000 0.446 112 S N -1.453 114.247 115.700 0.001 0.000 2.489 112 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 112 S C 1.210 175.798 174.600 -0.021 0.000 0.995 112 S CA 0.869 59.070 58.200 0.002 0.000 0.934 112 S CB -0.378 62.838 63.200 0.025 0.000 0.771 112 S HN 0.657 nan 8.310 nan 0.000 0.522 113 C N 1.471 120.747 119.300 -0.041 0.000 2.559 113 C HA 0.508 4.968 4.460 -0.000 0.000 0.300 113 C C 1.972 176.911 174.990 -0.085 0.000 1.288 113 C CA -0.160 58.827 59.018 -0.053 0.000 1.699 113 C CB -1.353 26.356 27.740 -0.051 0.000 1.819 113 C HN 0.748 nan 8.230 nan 0.000 0.600 114 G N 0.773 109.515 108.800 -0.096 0.000 2.241 114 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.244 114 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.244 114 G C 0.319 175.090 174.900 -0.215 0.000 0.998 114 G CA 0.202 45.228 45.100 -0.123 0.000 0.621 114 G HN 0.903 nan 8.290 nan 0.000 0.519 115 A N 0.447 123.068 122.820 -0.332 0.000 2.386 115 A HA 0.601 4.921 4.320 -0.000 0.000 0.248 115 A C 0.459 177.861 177.584 -0.303 0.000 1.082 115 A CA 0.264 51.920 52.037 -0.636 0.000 0.789 115 A CB 0.416 18.884 19.000 -0.888 0.000 1.025 115 A HN 0.214 nan 8.150 nan 0.000 0.490 116 K N 1.230 121.540 120.400 -0.149 0.000 2.240 116 K HA 0.500 4.820 4.320 -0.000 0.000 0.271 116 K C -1.363 175.415 176.600 0.296 0.000 1.018 116 K CA -0.325 56.049 56.287 0.145 0.000 0.874 116 K CB 1.601 34.303 32.500 0.337 0.000 1.098 116 K HN 0.357 nan 8.250 nan 0.000 0.458 117 V N 1.945 121.972 119.914 0.188 0.000 2.443 117 V HA 0.386 4.506 4.120 -0.000 0.000 0.293 117 V C -0.332 175.861 176.094 0.166 0.000 1.021 117 V CA -1.091 61.325 62.300 0.193 0.000 0.848 117 V CB 1.593 33.454 31.823 0.064 0.000 0.998 117 V HN 0.776 nan 8.190 nan 0.000 0.424 118 A N 4.794 127.765 122.820 0.252 0.000 2.540 118 A HA 0.503 4.823 4.320 -0.000 0.000 0.340 118 A C 0.049 177.681 177.584 0.080 0.000 1.424 118 A CA -0.463 51.657 52.037 0.139 0.000 0.940 118 A CB 0.084 19.190 19.000 0.176 0.000 1.149 118 A HN 0.727 nan 8.150 nan 0.000 0.505 119 K N 1.798 122.243 120.400 0.075 0.000 2.276 119 K HA 0.182 4.502 4.320 -0.000 0.000 0.283 119 K C -0.641 175.949 176.600 -0.016 0.000 1.044 119 K CA -0.190 56.166 56.287 0.116 0.000 0.944 119 K CB 0.331 32.972 32.500 0.235 0.000 1.012 119 K HN 0.882 nan 8.250 nan 0.000 0.472 120 H N 1.859 120.849 119.070 -0.133 0.000 2.529 120 H HA 0.506 5.062 4.556 -0.000 0.000 0.348 120 H C -1.132 174.126 175.328 -0.116 0.000 1.079 120 H CA -0.568 55.297 56.048 -0.304 0.000 1.198 120 H CB 1.769 31.393 29.762 -0.230 0.000 1.521 120 H HN 0.847 nan 8.280 nan 0.000 0.514 121 G N 3.741 112.157 108.800 -0.639 0.000 2.718 121 G HA2 0.162 4.122 3.960 -0.000 0.000 0.295 121 G HA3 0.162 4.122 3.960 -0.000 0.000 0.295 121 G C -1.590 173.195 174.900 -0.191 0.000 1.421 121 G CA -0.890 44.098 45.100 -0.186 0.000 0.902 121 G HN 0.722 nan 8.290 nan 0.000 0.501 122 N N -0.629 117.982 118.700 -0.149 0.000 2.525 122 N HA 0.432 5.171 4.740 -0.000 0.000 0.288 122 N C 0.036 175.583 175.510 0.062 0.000 1.242 122 N CA -0.955 51.984 53.050 -0.185 0.000 0.905 122 N CB 1.575 39.881 38.487 -0.303 0.000 1.258 122 N HN 0.363 nan 8.380 nan 0.000 0.551 123 R N 0.847 121.371 120.500 0.039 0.000 2.570 123 R HA 0.096 4.436 4.340 -0.000 0.000 0.277 123 R C 0.289 176.635 176.300 0.077 0.000 1.039 123 R CA -0.130 56.050 56.100 0.134 0.000 1.065 123 R CB 0.465 30.825 30.300 0.100 0.000 0.964 123 R HN 0.477 nan 8.270 nan 0.000 0.428 128 P HA 1.170 nan 4.420 nan 0.000 0.328 128 P C -0.354 176.946 177.300 -0.001 0.000 1.170 128 P CA 1.555 64.667 63.100 0.020 0.000 1.482 128 P CB 1.202 nan 31.700 nan 0.000 2.408 129 L N -1.998 119.220 121.223 -0.008 0.000 2.884 129 L HA 0.894 5.234 4.340 -0.000 0.000 0.155 129 L C 1.710 178.559 176.870 -0.035 0.000 1.296 129 L CA 1.357 56.184 54.840 -0.021 0.000 0.946 129 L CB -0.992 41.059 42.059 -0.012 0.000 1.862 129 L HN 1.073 nan 8.230 nan 0.000 0.529 130 A N 0.306 123.109 122.820 -0.027 0.000 2.610 130 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 130 A C 0.991 178.559 177.584 -0.026 0.000 1.116 130 A CA 0.517 52.531 52.037 -0.038 0.000 0.963 130 A CB -0.742 18.238 19.000 -0.034 0.000 1.220 130 A HN 1.722 nan 8.150 nan 0.000 0.530 131 G N -0.888 107.904 108.800 -0.012 0.000 2.599 131 G HA2 0.376 4.336 3.960 -0.000 0.000 0.264 131 G HA3 0.376 4.336 3.960 -0.000 0.000 0.264 131 G C 0.941 175.834 174.900 -0.012 0.000 1.200 131 G CA 0.469 45.576 45.100 0.011 0.000 0.896 131 G HN 0.180 nan 8.290 nan 0.000 0.536 132 S N -0.488 115.222 115.700 0.017 0.000 2.359 132 S HA -0.292 4.178 4.470 -0.000 0.000 0.223 132 S C 2.680 177.166 174.600 -0.191 0.000 1.039 132 S CA 2.019 60.200 58.200 -0.032 0.000 1.042 132 S CB -0.726 62.515 63.200 0.069 0.000 0.915 132 S HN 0.898 nan 8.310 nan 0.000 0.439 133 C N 2.132 121.362 119.300 -0.117 0.000 2.413 133 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 133 C C 2.132 176.973 174.990 -0.249 0.000 1.265 133 C CA 0.579 59.449 59.018 -0.246 0.000 1.752 133 C CB -1.461 26.342 27.740 0.105 0.000 1.998 133 C HN 0.437 nan 8.230 nan 0.000 0.489 134 D N 1.342 121.657 120.400 -0.143 0.000 2.097 134 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 134 D C 2.110 178.272 176.300 -0.231 0.000 0.989 134 D CA 1.251 55.160 54.000 -0.152 0.000 0.827 134 D CB -0.305 40.439 40.800 -0.095 0.000 0.966 134 D HN 0.404 nan 8.370 nan 0.000 0.456 135 L N 0.775 121.851 121.223 -0.245 0.000 2.027 135 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 135 L C 2.610 179.183 176.870 -0.496 0.000 1.074 135 L CA 0.989 55.602 54.840 -0.379 0.000 0.745 135 L CB -0.881 41.041 42.059 -0.229 0.000 0.898 135 L HN 0.032 nan 8.230 nan 0.000 0.433 136 L N -1.160 119.889 121.223 -0.291 0.000 2.012 136 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 136 L C 2.666 179.424 176.870 -0.186 0.000 1.073 136 L CA 1.503 56.240 54.840 -0.172 0.000 0.748 136 L CB -0.588 41.251 42.059 -0.367 0.000 0.891 136 L HN 0.391 nan 8.230 nan 0.000 0.431 137 Q N 0.019 119.668 119.800 -0.252 0.000 2.112 137 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 137 Q C 2.240 178.138 176.000 -0.169 0.000 0.987 137 Q CA 1.958 57.647 55.803 -0.191 0.000 0.858 137 Q CB -0.123 28.492 28.738 -0.204 0.000 0.905 137 Q HN 0.528 nan 8.270 nan 0.000 0.420 138 A N -0.161 122.496 122.820 -0.271 0.000 1.978 138 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 138 A C 1.394 178.859 177.584 -0.198 0.000 1.170 138 A CA 1.131 52.995 52.037 -0.288 0.000 0.636 138 A CB -0.632 18.101 19.000 -0.446 0.000 0.810 138 A HN 0.487 nan 8.150 nan 0.000 0.448 139 F N -0.692 119.212 119.950 -0.076 0.000 2.811 139 F HA 0.331 4.858 4.527 -0.000 0.000 0.301 139 F C 1.857 177.599 175.800 -0.096 0.000 1.151 139 F CA 0.103 58.052 58.000 -0.086 0.000 1.412 139 F CB -0.507 38.399 39.000 -0.156 0.000 1.113 139 F HN 0.364 nan 8.300 nan 0.000 0.579 140 G N 0.825 109.665 108.800 0.067 0.000 2.130 140 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 140 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 140 G C 0.138 175.046 174.900 0.014 0.000 0.999 140 G CA -0.311 44.804 45.100 0.025 0.000 0.686 140 G HN 0.286 nan 8.290 nan 0.000 0.515 141 I N 0.821 121.400 120.570 0.016 0.000 2.315 141 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 141 I C 1.060 177.177 176.117 -0.001 0.000 1.006 141 I CA -0.827 60.487 61.300 0.023 0.000 1.265 141 I CB 1.193 39.222 38.000 0.048 0.000 1.387 141 I HN 0.151 nan 8.210 nan 0.000 0.475 142 R N 5.252 125.770 120.500 0.029 0.000 2.351 142 R HA 0.134 4.474 4.340 -0.000 0.000 0.318 142 R C 0.364 176.701 176.300 0.062 0.000 1.055 142 R CA -0.470 55.646 56.100 0.026 0.000 0.968 142 R CB 0.645 30.971 30.300 0.043 0.000 0.974 142 R HN 0.580 nan 8.270 nan 0.000 0.439 143 L N 3.314 124.533 121.223 -0.007 0.000 2.217 143 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 143 L C 1.233 178.192 176.870 0.147 0.000 1.107 143 L CA 1.519 56.369 54.840 0.016 0.000 0.783 143 L CB -0.364 41.426 42.059 -0.448 0.000 0.919 143 L HN 0.706 nan 8.230 nan 0.000 0.442 144 D N -1.087 119.378 120.400 0.108 0.000 2.706 144 D HA -0.013 4.627 4.640 -0.000 0.000 0.236 144 D C 0.630 177.000 176.300 0.117 0.000 1.231 144 D CA -0.183 53.901 54.000 0.140 0.000 0.828 144 D CB -0.164 40.698 40.800 0.103 0.000 1.015 144 D HN 0.217 nan 8.370 nan 0.000 0.484 145 M N 1.651 121.342 119.600 0.153 0.000 2.248 145 M HA 0.042 4.522 4.480 -0.000 0.000 0.337 145 M C 0.492 176.882 176.300 0.149 0.000 1.121 145 M CA -0.226 55.160 55.300 0.143 0.000 1.155 145 M CB 0.877 33.581 32.600 0.174 0.000 1.514 145 M HN 0.121 nan 8.290 nan 0.000 0.452 146 S N 3.727 119.495 115.700 0.112 0.000 2.584 146 S HA 0.273 4.743 4.470 -0.000 0.000 0.270 146 S C 0.978 175.681 174.600 0.171 0.000 1.346 146 S CA -0.247 58.012 58.200 0.099 0.000 1.018 146 S CB 1.070 64.305 63.200 0.057 0.000 0.899 146 S HN 0.838 nan 8.310 nan 0.000 0.542 147 A N 1.938 124.868 122.820 0.183 0.000 1.933 147 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 147 A C 2.400 180.009 177.584 0.042 0.000 1.175 147 A CA 1.895 54.100 52.037 0.281 0.000 0.628 147 A CB -1.911 17.240 19.000 0.251 0.000 0.814 147 A HN 1.208 nan 8.150 nan 0.000 0.444 148 E N 0.261 120.459 120.200 -0.004 0.000 2.072 148 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 148 E C 1.668 178.265 176.600 -0.005 0.000 0.985 148 E CA 1.465 57.832 56.400 -0.056 0.000 0.801 148 E CB -0.816 28.862 29.700 -0.036 0.000 0.750 148 E HN 0.653 nan 8.360 nan 0.000 0.452 149 D N 0.224 120.653 120.400 0.048 0.000 2.117 149 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 149 D C 2.281 178.645 176.300 0.107 0.000 0.987 149 D CA 1.562 55.603 54.000 0.068 0.000 0.829 149 D CB -0.318 40.528 40.800 0.077 0.000 0.961 149 D HN 0.360 nan 8.370 nan 0.000 0.460 150 S N 0.378 116.184 115.700 0.176 0.000 2.368 150 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 150 S C 1.897 176.636 174.600 0.231 0.000 1.030 150 S CA 1.046 59.396 58.200 0.250 0.000 0.999 150 S CB 0.021 63.464 63.200 0.404 0.000 0.844 150 S HN 0.103 nan 8.310 nan 0.000 0.459 151 R N 1.709 122.292 120.500 0.139 0.000 2.096 151 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 151 R C 2.178 178.501 176.300 0.038 0.000 1.127 151 R CA 1.487 57.593 56.100 0.011 0.000 0.968 151 R CB -0.739 29.378 30.300 -0.305 0.000 0.861 151 R HN 0.245 nan 8.270 nan 0.000 0.440 152 Q N -0.214 119.604 119.800 0.030 0.000 2.124 152 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 152 Q C 1.994 178.027 176.000 0.055 0.000 0.977 152 Q CA 1.804 57.628 55.803 0.035 0.000 0.850 152 Q CB -0.349 28.405 28.738 0.026 0.000 0.901 152 Q HN 0.477 nan 8.270 nan 0.000 0.429 153 A N 0.447 123.313 122.820 0.077 0.000 1.930 153 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 153 A C 2.096 179.727 177.584 0.079 0.000 1.175 153 A CA 0.980 53.065 52.037 0.080 0.000 0.627 153 A CB -0.504 18.559 19.000 0.104 0.000 0.815 153 A HN 0.325 nan 8.150 nan 0.000 0.443 154 L N 0.017 121.302 121.223 0.104 0.000 2.093 154 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 154 L C 1.598 178.521 176.870 0.088 0.000 1.085 154 L CA 2.328 57.234 54.840 0.109 0.000 0.755 154 L CB -0.549 41.594 42.059 0.141 0.000 0.904 154 L HN 0.311 nan 8.230 nan 0.000 0.435 155 D N -0.286 120.173 120.400 0.098 0.000 2.084 155 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 155 D C 1.780 178.070 176.300 -0.017 0.000 0.985 155 D CA 1.600 55.630 54.000 0.049 0.000 0.826 155 D CB -0.214 40.632 40.800 0.077 0.000 0.978 155 D HN 0.390 nan 8.370 nan 0.000 0.456 156 D N -0.129 120.277 120.400 0.009 0.000 2.137 156 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 156 D C 1.891 178.190 176.300 -0.002 0.000 0.970 156 D CA 0.561 54.561 54.000 0.000 0.000 0.837 156 D CB 0.041 40.849 40.800 0.013 0.000 0.981 156 D HN 0.241 nan 8.370 nan 0.000 0.475 157 L N 0.062 121.294 121.223 0.014 0.000 2.693 157 L HA 0.183 4.523 4.340 -0.000 0.000 0.235 157 L C -0.024 176.854 176.870 0.012 0.000 1.127 157 L CA -0.105 54.748 54.840 0.022 0.000 0.914 157 L CB 0.014 42.104 42.059 0.051 0.000 1.193 157 L HN -0.145 nan 8.230 nan 0.000 0.502 158 N N -0.373 118.323 118.700 -0.006 0.000 2.828 158 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 158 N C -0.370 175.144 175.510 0.007 0.000 1.044 158 N CA 1.039 54.078 53.050 -0.018 0.000 0.851 158 N CB -1.142 37.317 38.487 -0.047 0.000 1.136 158 N HN 0.286 nan 8.380 nan 0.000 0.572 159 V N -0.799 119.125 119.914 0.017 0.000 3.147 159 V HA 0.798 4.918 4.120 -0.000 0.000 0.299 159 V C -1.017 175.099 176.094 0.036 0.000 1.302 159 V CA -0.028 62.262 62.300 -0.016 0.000 1.015 159 V CB 2.293 34.018 31.823 -0.164 0.000 1.086 159 V HN 0.618 nan 8.190 nan 0.000 0.437 160 C N 3.293 122.622 119.300 0.049 0.000 3.321 160 C HA 0.843 5.303 4.460 -0.000 0.000 0.329 160 C C -1.548 173.546 174.990 0.173 0.000 1.394 160 C CA -1.027 58.065 59.018 0.123 0.000 1.291 160 C CB 0.976 28.800 27.740 0.141 0.000 1.606 160 C HN 1.279 nan 8.230 nan 0.000 0.463 161 F N 1.293 121.275 119.950 0.053 0.000 2.547 161 F HA 0.794 5.321 4.527 -0.000 0.000 0.316 161 F C -1.151 174.715 175.800 0.110 0.000 1.121 161 F CA -0.878 57.158 58.000 0.060 0.000 0.911 161 F CB 1.334 40.377 39.000 0.073 0.000 1.179 161 F HN 0.703 nan 8.300 nan 0.000 0.443 162 L N 6.988 127.802 121.223 -0.681 0.000 2.298 162 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 162 L C -1.042 175.528 176.870 -0.499 0.000 1.013 162 L CA -0.841 53.767 54.840 -0.386 0.000 0.824 162 L CB 1.273 43.020 42.059 -0.519 0.000 1.221 162 L HN 0.521 nan 8.230 nan 0.000 0.418 163 F N 2.702 122.522 119.950 -0.215 0.000 2.444 163 F HA 0.372 4.899 4.527 -0.000 0.000 0.360 163 F C 1.231 177.054 175.800 0.038 0.000 1.106 163 F CA -0.629 57.298 58.000 -0.122 0.000 1.170 163 F CB 1.390 40.467 39.000 0.128 0.000 1.113 163 F HN 0.644 nan 8.300 nan 0.000 0.521 164 A N 7.613 130.189 122.820 -0.408 0.000 1.896 164 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 164 A C -0.551 176.827 177.584 -0.342 0.000 1.206 164 A CA 2.048 53.893 52.037 -0.320 0.000 0.647 164 A CB -2.039 16.553 19.000 -0.681 0.000 0.828 164 A HN 0.674 nan 8.150 nan 0.000 0.455 165 P HA -0.183 nan 4.420 nan 0.000 0.218 165 P C 1.637 178.810 177.300 -0.212 0.000 1.146 165 P CA 1.643 64.460 63.100 -0.471 0.000 0.813 165 P CB -0.033 31.275 31.700 -0.654 0.000 0.778 166 Q N -1.838 117.868 119.800 -0.157 0.000 2.096 166 Q HA -0.133 4.207 4.340 -0.000 0.000 0.197 166 Q C 1.404 177.237 176.000 -0.279 0.000 0.964 166 Q CA 1.281 56.991 55.803 -0.155 0.000 0.838 166 Q CB -0.233 28.425 28.738 -0.133 0.000 0.906 166 Q HN 0.258 nan 8.270 nan 0.000 0.444 167 Y N -1.325 118.957 120.300 -0.030 0.000 2.503 167 Y HA 0.069 4.619 4.550 -0.000 0.000 0.278 167 Y C 0.216 175.946 175.900 -0.282 0.000 1.111 167 Y CA 0.453 58.482 58.100 -0.118 0.000 1.270 167 Y CB 0.601 38.987 38.460 -0.123 0.000 1.063 167 Y HN 0.139 nan 8.280 nan 0.000 0.548 168 H N -0.740 118.373 119.070 0.072 0.000 2.340 168 H HA 0.172 4.728 4.556 -0.000 0.000 0.233 168 H C 1.249 176.628 175.328 0.084 0.000 1.435 168 H CA -0.163 55.942 56.048 0.096 0.000 1.389 168 H CB 0.318 30.108 29.762 0.047 0.000 1.491 168 H HN 0.143 nan 8.280 nan 0.000 0.518 169 T N -2.410 112.207 114.554 0.106 0.000 2.977 169 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 169 T C 2.263 176.997 174.700 0.057 0.000 1.105 169 T CA 1.046 63.176 62.100 0.050 0.000 1.116 169 T CB -0.073 68.801 68.868 0.010 0.000 0.878 169 T HN 0.580 nan 8.240 nan 0.000 0.509 170 G N -0.396 108.504 108.800 0.167 0.000 2.744 170 G HA2 0.093 4.053 3.960 -0.000 0.000 0.211 170 G HA3 0.093 4.053 3.960 -0.000 0.000 0.211 170 G C 0.917 175.883 174.900 0.110 0.000 1.143 170 G CA -0.261 44.927 45.100 0.147 0.000 0.788 170 G HN 0.468 nan 8.290 nan 0.000 0.534 171 F N 1.856 121.787 119.950 -0.031 0.000 2.333 171 F HA -0.028 4.499 4.527 0.000 0.000 0.300 171 F C 2.817 178.520 175.800 -0.162 0.000 1.083 171 F CA 1.087 59.036 58.000 -0.085 0.000 1.395 171 F CB 0.024 38.967 39.000 -0.095 0.000 1.056 171 F HN 0.209 nan 8.300 nan 0.000 0.529 172 R N -0.312 120.141 120.500 -0.078 0.000 2.211 172 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 172 R C 1.054 177.245 176.300 -0.181 0.000 1.144 172 R CA 2.179 58.176 56.100 -0.171 0.000 0.992 172 R CB -1.422 28.721 30.300 -0.263 0.000 0.869 172 R HN 0.377 nan 8.270 nan 0.000 0.462 173 H N -0.637 118.418 119.070 -0.025 0.000 2.548 173 H HA 0.282 4.838 4.556 -0.000 0.000 0.265 173 H C 1.584 176.844 175.328 -0.114 0.000 0.969 173 H CA 0.372 56.389 56.048 -0.052 0.000 1.155 173 H CB 0.701 30.444 29.762 -0.032 0.000 1.394 173 H HN 0.450 nan 8.280 nan 0.000 0.570 174 A N -0.023 122.719 122.820 -0.129 0.000 2.138 174 A HA 0.087 4.407 4.320 -0.000 0.000 0.203 174 A C 1.778 179.178 177.584 -0.308 0.000 1.286 174 A CA -0.024 51.825 52.037 -0.313 0.000 0.929 174 A CB 0.001 18.546 19.000 -0.759 0.000 0.975 174 A HN 0.146 nan 8.150 nan 0.000 0.480 175 M N 0.960 120.438 119.600 -0.204 0.000 2.080 175 M HA -0.006 4.474 4.480 -0.000 0.000 0.260 175 M C -1.100 175.154 176.300 -0.076 0.000 1.068 175 M CA 1.655 56.884 55.300 -0.118 0.000 1.109 175 M CB -1.142 31.436 32.600 -0.036 0.000 1.342 175 M HN 0.130 nan 8.290 nan 0.000 0.405 176 P HA -0.149 nan 4.420 nan 0.000 0.214 176 P C 1.802 179.085 177.300 -0.027 0.000 1.163 176 P CA 1.435 64.519 63.100 -0.027 0.000 0.889 176 P CB -0.119 31.574 31.700 -0.012 0.000 0.790 177 V N -0.242 119.651 119.914 -0.035 0.000 2.343 177 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 177 V C 2.457 178.540 176.094 -0.019 0.000 1.051 177 V CA 1.797 64.085 62.300 -0.020 0.000 1.036 177 V CB -0.988 30.828 31.823 -0.012 0.000 0.654 177 V HN 0.079 nan 8.190 nan 0.000 0.451 178 R N -0.383 120.086 120.500 -0.052 0.000 2.081 178 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 178 R C 2.391 178.684 176.300 -0.011 0.000 1.131 178 R CA 1.685 57.765 56.100 -0.032 0.000 0.960 178 R CB -0.327 29.917 30.300 -0.094 0.000 0.856 178 R HN 0.614 nan 8.270 nan 0.000 0.436 179 Q N 0.333 120.122 119.800 -0.018 0.000 2.119 179 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 179 Q C 2.121 178.120 176.000 -0.003 0.000 0.972 179 Q CA 1.309 57.108 55.803 -0.007 0.000 0.847 179 Q CB 0.055 28.788 28.738 -0.007 0.000 0.903 179 Q HN 0.455 nan 8.270 nan 0.000 0.433 180 Q N -0.072 119.726 119.800 -0.004 0.000 2.119 180 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 180 Q C 1.854 177.855 176.000 0.002 0.000 0.972 180 Q CA 0.784 56.586 55.803 -0.001 0.000 0.847 180 Q CB 0.058 28.795 28.738 -0.001 0.000 0.903 180 Q HN 0.206 nan 8.270 nan 0.000 0.433 181 L N 0.957 122.183 121.223 0.006 0.000 2.141 181 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 181 L C 0.529 177.403 176.870 0.007 0.000 1.094 181 L CA 1.412 56.258 54.840 0.010 0.000 0.763 181 L CB -0.377 41.695 42.059 0.022 0.000 0.908 181 L HN 0.168 nan 8.230 nan 0.000 0.437 182 K N -0.335 120.069 120.400 0.006 0.000 3.035 182 K HA -0.210 4.110 4.320 -0.000 0.000 0.262 182 K C 0.215 176.814 176.600 -0.003 0.000 1.024 182 K CA 0.841 57.129 56.287 0.002 0.000 0.748 182 K CB -1.799 30.700 32.500 -0.001 0.000 1.247 182 K HN 0.390 nan 8.250 nan 0.000 0.482 183 T N -0.423 114.133 114.554 0.002 0.000 2.900 183 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 183 T C -1.108 173.589 174.700 -0.006 0.000 1.142 183 T CA -1.122 60.971 62.100 -0.011 0.000 1.007 183 T CB 1.130 69.994 68.868 -0.007 0.000 1.156 183 T HN 0.369 nan 8.240 nan 0.000 0.490 184 R N 1.823 122.292 120.500 -0.052 0.000 2.543 184 R HA 0.601 4.941 4.340 -0.000 0.000 0.277 184 R C -0.005 176.301 176.300 0.011 0.000 1.074 184 R CA -0.383 55.682 56.100 -0.058 0.000 1.076 184 R CB 0.182 30.330 30.300 -0.254 0.000 0.993 184 R HN 0.702 nan 8.270 nan 0.000 0.459 185 T N -1.264 113.350 114.554 0.100 0.000 2.716 185 T HA 0.229 4.579 4.350 -0.000 0.000 0.286 185 T C 1.041 175.839 174.700 0.165 0.000 1.052 185 T CA -0.987 61.198 62.100 0.141 0.000 1.024 185 T CB 0.807 69.794 68.868 0.197 0.000 1.349 185 T HN 0.657 nan 8.240 nan 0.000 0.525 186 I N -0.315 120.314 120.570 0.099 0.000 2.530 186 I HA -0.034 4.136 4.170 -0.000 0.000 0.257 186 I C 1.421 177.519 176.117 -0.031 0.000 1.179 186 I CA 1.324 62.624 61.300 -0.000 0.000 1.440 186 I CB -0.254 37.683 38.000 -0.105 0.000 1.087 186 I HN 0.600 nan 8.210 nan 0.000 0.440 187 F N 1.310 121.326 119.950 0.110 0.000 2.333 187 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 187 F C 1.998 177.873 175.800 0.125 0.000 1.083 187 F CA 1.456 59.522 58.000 0.110 0.000 1.395 187 F CB -0.748 38.312 39.000 0.099 0.000 1.056 187 F HN 0.199 nan 8.300 nan 0.000 0.529 188 N N -0.320 118.554 118.700 0.291 0.000 2.188 188 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 188 N C 1.974 177.603 175.510 0.199 0.000 1.018 188 N CA 1.480 54.681 53.050 0.251 0.000 0.858 188 N CB -0.269 38.385 38.487 0.279 0.000 0.989 188 N HN 0.253 nan 8.380 nan 0.000 0.426 189 V N -1.821 118.179 119.914 0.142 0.000 3.052 189 V HA 0.121 4.241 4.120 -0.000 0.000 0.254 189 V C 1.643 177.733 176.094 -0.007 0.000 1.100 189 V CA 0.921 63.238 62.300 0.028 0.000 1.112 189 V CB -0.608 31.188 31.823 -0.046 0.000 0.738 189 V HN 0.171 nan 8.190 nan 0.000 0.469 190 L N 1.238 122.468 121.223 0.011 0.000 2.131 190 L HA 0.166 4.506 4.340 -0.000 0.000 0.206 190 L C 2.880 179.798 176.870 0.081 0.000 1.087 190 L CA 1.368 56.203 54.840 -0.007 0.000 0.767 190 L CB -1.242 40.783 42.059 -0.056 0.000 0.917 190 L HN 0.461 nan 8.230 nan 0.000 0.441 191 G N 1.488 110.384 108.800 0.160 0.000 2.599 191 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 191 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 191 G C -0.765 174.198 174.900 0.106 0.000 1.193 191 G CA 1.017 46.206 45.100 0.148 0.000 0.778 191 G HN 0.320 nan 8.290 nan 0.000 0.589 192 P HA 0.059 nan 4.420 nan 0.000 0.225 192 P C 1.533 178.838 177.300 0.008 0.000 1.148 192 P CA 0.664 63.793 63.100 0.047 0.000 0.779 192 P CB -0.045 31.660 31.700 0.009 0.000 0.780 193 L N -1.079 120.139 121.223 -0.010 0.000 2.607 193 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 193 L C 1.457 178.342 176.870 0.024 0.000 1.123 193 L CA 0.239 55.062 54.840 -0.029 0.000 0.890 193 L CB -0.390 41.627 42.059 -0.070 0.000 1.103 193 L HN 0.008 nan 8.230 nan 0.000 0.468 194 I N -3.313 117.255 120.570 -0.003 0.000 3.805 194 I HA 0.210 4.380 4.170 -0.000 0.000 0.337 194 I C 0.267 176.251 176.117 -0.221 0.000 1.539 194 I CA -0.477 60.805 61.300 -0.030 0.000 1.176 194 I CB -0.486 37.493 38.000 -0.035 0.000 1.248 194 I HN 0.077 nan 8.210 nan 0.000 0.437 195 N N 3.949 122.500 118.700 -0.248 0.000 2.440 195 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 195 N C -1.055 174.253 175.510 -0.336 0.000 1.239 195 N CA -1.005 51.771 53.050 -0.457 0.000 0.909 195 N CB 0.938 39.325 38.487 -0.166 0.000 1.066 195 N HN 0.179 nan 8.380 nan 0.000 0.474 196 P HA -0.130 nan 4.420 nan 0.000 0.225 196 P C 0.336 177.493 177.300 -0.238 0.000 1.148 196 P CA 0.881 63.785 63.100 -0.326 0.000 0.779 196 P CB 0.154 31.568 31.700 -0.476 0.000 0.780 197 A N 0.053 122.679 122.820 -0.323 0.000 2.208 197 A HA 0.039 4.359 4.320 -0.000 0.000 0.209 197 A C 0.936 178.570 177.584 0.083 0.000 1.161 197 A CA -0.194 51.794 52.037 -0.081 0.000 0.782 197 A CB -0.882 17.990 19.000 -0.213 0.000 0.816 197 A HN 0.046 nan 8.150 nan 0.000 0.477 198 R N -0.878 119.575 120.500 -0.079 0.000 3.038 198 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 198 R C -2.448 173.646 176.300 -0.342 0.000 0.866 198 R CA 0.515 56.502 56.100 -0.189 0.000 0.601 198 R CB -1.778 28.439 30.300 -0.139 0.000 1.107 198 R HN 0.467 nan 8.270 nan 0.000 0.492 199 P HA 0.020 nan 4.420 nan 0.000 0.272 199 P C -1.810 174.971 177.300 -0.864 0.000 1.223 199 P CA -1.197 61.297 63.100 -1.009 0.000 0.784 199 P CB 0.694 31.792 31.700 -1.002 0.000 0.923 200 P HA 0.018 nan 4.420 nan 0.000 0.231 200 P C 0.039 177.171 177.300 -0.279 0.000 1.168 200 P CA 1.268 64.089 63.100 -0.465 0.000 0.779 200 P CB 0.610 32.123 31.700 -0.312 0.000 0.844 201 K N -0.207 120.025 120.400 -0.280 0.000 2.395 201 K HA 0.791 5.111 4.320 -0.000 0.000 0.247 201 K C -0.974 175.633 176.600 0.012 0.000 0.973 201 K CA -0.887 55.319 56.287 -0.135 0.000 0.828 201 K CB 2.791 35.061 32.500 -0.384 0.000 1.272 201 K HN -0.146 nan 8.250 nan 0.000 0.439 202 A N 1.284 124.120 122.820 0.027 0.000 2.583 202 A HA 0.472 4.792 4.320 -0.000 0.000 0.298 202 A C -2.275 175.302 177.584 -0.012 0.000 1.055 202 A CA -0.692 51.360 52.037 0.024 0.000 0.714 202 A CB 1.141 20.151 19.000 0.018 0.000 1.277 202 A HN 0.494 nan 8.150 nan 0.000 0.406 203 L N 2.703 123.938 121.223 0.019 0.000 2.294 203 L HA 0.801 5.141 4.340 -0.000 0.000 0.283 203 L C -1.194 175.675 176.870 -0.001 0.000 1.015 203 L CA -0.261 54.591 54.840 0.020 0.000 0.831 203 L CB 0.518 42.615 42.059 0.064 0.000 1.217 203 L HN 0.541 nan 8.230 nan 0.000 0.420 204 I N 4.634 125.184 120.570 -0.034 0.000 2.436 204 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 204 I C 0.543 176.645 176.117 -0.025 0.000 1.010 204 I CA -0.616 60.660 61.300 -0.040 0.000 1.098 204 I CB 1.981 39.924 38.000 -0.095 0.000 1.266 204 I HN 0.723 nan 8.210 nan 0.000 0.434 205 G N 5.277 114.078 108.800 0.001 0.000 2.367 205 G HA2 0.627 4.587 3.960 -0.000 0.000 0.314 205 G HA3 0.627 4.587 3.960 -0.000 0.000 0.314 205 G C -0.592 174.320 174.900 0.021 0.000 1.130 205 G CA -0.412 44.699 45.100 0.019 0.000 0.864 205 G HN 0.514 nan 8.290 nan 0.000 0.486 206 V N 0.602 120.536 119.914 0.033 0.000 2.914 206 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 206 V C 0.699 176.859 176.094 0.110 0.000 1.084 206 V CA -1.097 61.180 62.300 -0.038 0.000 0.963 206 V CB 1.425 33.132 31.823 -0.194 0.000 1.025 206 V HN 0.865 nan 8.190 nan 0.000 0.432 207 Y N 1.303 121.672 120.300 0.114 0.000 2.616 207 Y HA 0.501 5.051 4.550 -0.000 0.000 0.296 207 Y C 0.757 176.680 175.900 0.037 0.000 1.154 207 Y CA -0.056 58.130 58.100 0.143 0.000 1.325 207 Y CB -0.878 37.629 38.460 0.077 0.000 1.007 207 Y HN 0.875 nan 8.280 nan 0.000 0.542 208 S N -1.101 114.435 115.700 -0.274 0.000 2.537 208 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 208 S C -2.402 171.761 174.600 -0.729 0.000 1.142 208 S CA -1.327 56.551 58.200 -0.536 0.000 0.870 208 S CB 2.413 65.543 63.200 -0.116 0.000 1.112 208 S HN -0.102 nan 8.310 nan 0.000 0.466 209 P HA -0.170 nan 4.420 nan 0.000 0.217 209 P C 1.260 178.436 177.300 -0.206 0.000 1.150 209 P CA 1.452 64.338 63.100 -0.356 0.000 0.832 209 P CB -0.054 31.542 31.700 -0.174 0.000 0.787 210 E N 0.445 120.536 120.200 -0.182 0.000 2.333 210 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 210 E C 1.970 178.485 176.600 -0.142 0.000 1.007 210 E CA 0.748 57.074 56.400 -0.124 0.000 0.845 210 E CB -1.037 28.611 29.700 -0.086 0.000 0.766 210 E HN 0.339 nan 8.360 nan 0.000 0.507 211 L N 0.856 121.956 121.223 -0.205 0.000 2.509 211 L HA -0.003 4.337 4.340 -0.000 0.000 0.222 211 L C 2.310 179.071 176.870 -0.180 0.000 1.123 211 L CA -0.087 54.622 54.840 -0.219 0.000 0.856 211 L CB 0.130 41.975 42.059 -0.356 0.000 0.985 211 L HN -0.040 nan 8.230 nan 0.000 0.456 212 V N 0.261 120.082 119.914 -0.156 0.000 2.287 212 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 212 V C 2.338 178.365 176.094 -0.111 0.000 1.053 212 V CA 1.800 64.027 62.300 -0.122 0.000 1.027 212 V CB -0.339 31.426 31.823 -0.098 0.000 0.646 212 V HN 0.358 nan 8.190 nan 0.000 0.447 213 L N 0.333 121.497 121.223 -0.098 0.000 2.005 213 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 213 L C 0.382 177.202 176.870 -0.084 0.000 1.072 213 L CA 1.696 56.487 54.840 -0.082 0.000 0.744 213 L CB -1.883 40.136 42.059 -0.065 0.000 0.895 213 L HN 0.358 nan 8.230 nan 0.000 0.433 214 P HA -0.200 nan 4.420 nan 0.000 0.216 214 P C 1.773 179.012 177.300 -0.102 0.000 1.150 214 P CA 1.533 64.580 63.100 -0.088 0.000 0.837 214 P CB -0.045 31.602 31.700 -0.089 0.000 0.786 215 I N 0.243 120.740 120.570 -0.122 0.000 2.252 215 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 215 I C 2.610 178.644 176.117 -0.138 0.000 1.102 215 I CA 1.228 62.445 61.300 -0.138 0.000 1.385 215 I CB -1.832 36.075 38.000 -0.155 0.000 1.064 215 I HN -0.068 nan 8.210 nan 0.000 0.414 216 A N 0.268 123.015 122.820 -0.121 0.000 1.877 216 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 216 A C 2.292 179.823 177.584 -0.089 0.000 1.186 216 A CA 2.004 53.975 52.037 -0.110 0.000 0.620 216 A CB -0.696 18.251 19.000 -0.088 0.000 0.822 216 A HN 0.412 nan 8.150 nan 0.000 0.443 217 Q N -0.203 119.552 119.800 -0.075 0.000 2.084 217 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 217 Q C 2.035 178.000 176.000 -0.057 0.000 0.978 217 Q CA 2.194 57.963 55.803 -0.056 0.000 0.844 217 Q CB -0.583 28.124 28.738 -0.052 0.000 0.898 217 Q HN 0.574 nan 8.270 nan 0.000 0.426 218 A N -0.045 122.729 122.820 -0.078 0.000 1.930 218 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 218 A C 2.079 179.623 177.584 -0.067 0.000 1.175 218 A CA 1.299 53.290 52.037 -0.076 0.000 0.627 218 A CB -0.713 18.226 19.000 -0.102 0.000 0.815 218 A HN 0.456 nan 8.150 nan 0.000 0.443 219 L N -0.622 120.532 121.223 -0.115 0.000 2.083 219 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 219 L C 2.632 179.527 176.870 0.041 0.000 1.083 219 L CA 1.913 56.669 54.840 -0.140 0.000 0.752 219 L CB -0.437 41.430 42.059 -0.321 0.000 0.899 219 L HN 0.462 nan 8.230 nan 0.000 0.433 220 K N 0.189 120.593 120.400 0.006 0.000 2.057 220 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 220 K C 1.989 178.611 176.600 0.036 0.000 1.049 220 K CA 1.464 57.769 56.287 0.029 0.000 0.931 220 K CB 0.024 32.525 32.500 0.001 0.000 0.714 220 K HN 0.098 nan 8.250 nan 0.000 0.440 221 V N 1.309 121.235 119.914 0.020 0.000 2.427 221 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 221 V C 2.017 178.135 176.094 0.040 0.000 1.051 221 V CA 1.212 63.523 62.300 0.019 0.000 1.048 221 V CB -0.315 31.510 31.823 0.003 0.000 0.666 221 V HN 0.259 nan 8.190 nan 0.000 0.456 222 L N 0.614 121.883 121.223 0.076 0.000 2.551 222 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 222 L C 1.763 178.681 176.870 0.080 0.000 1.153 222 L CA 1.584 56.489 54.840 0.109 0.000 0.851 222 L CB -0.970 41.210 42.059 0.201 0.000 0.959 222 L HN 0.517 nan 8.230 nan 0.000 0.451 223 G N -2.925 105.920 108.800 0.076 0.000 2.134 223 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.209 223 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.209 223 G C 0.002 174.862 174.900 -0.066 0.000 0.993 223 G CA -0.551 44.543 45.100 -0.011 0.000 0.669 223 G HN 0.172 nan 8.290 nan 0.000 0.519 224 Y N 0.420 120.675 120.300 -0.075 0.000 2.336 224 Y HA 0.479 5.029 4.550 -0.000 0.000 0.331 224 Y C 1.776 177.623 175.900 -0.087 0.000 1.211 224 Y CA 0.460 58.501 58.100 -0.098 0.000 1.346 224 Y CB 0.990 39.389 38.460 -0.101 0.000 1.271 224 Y HN 0.092 nan 8.280 nan 0.000 0.538 225 K N 0.939 121.342 120.400 0.005 0.000 2.214 225 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 225 K C -0.445 176.149 176.600 -0.011 0.000 1.049 225 K CA 0.621 56.895 56.287 -0.021 0.000 0.978 225 K CB 0.231 32.691 32.500 -0.067 0.000 0.842 225 K HN 0.545 nan 8.250 nan 0.000 0.474 226 N N -0.046 118.641 118.700 -0.022 0.000 2.480 226 N HA 0.462 5.202 4.740 -0.000 0.000 0.289 226 N C -1.838 173.661 175.510 -0.018 0.000 1.073 226 N CA -0.348 52.683 53.050 -0.032 0.000 0.885 226 N CB 2.283 40.721 38.487 -0.081 0.000 1.421 226 N HN 0.146 nan 8.380 nan 0.000 0.503 227 A N 0.992 123.806 122.820 -0.011 0.000 2.587 227 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 227 A C -1.542 176.023 177.584 -0.032 0.000 1.087 227 A CA -0.754 51.262 52.037 -0.035 0.000 0.692 227 A CB 1.465 20.406 19.000 -0.098 0.000 1.291 227 A HN 0.620 nan 8.150 nan 0.000 0.407 228 A N 0.554 123.352 122.820 -0.036 0.000 2.375 228 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 228 A C -1.126 176.424 177.584 -0.056 0.000 1.066 228 A CA -0.392 51.628 52.037 -0.029 0.000 0.722 228 A CB 1.144 20.159 19.000 0.024 0.000 1.206 228 A HN 1.372 nan 8.150 nan 0.000 0.435 229 V N 3.238 123.103 119.914 -0.082 0.000 2.435 229 V HA 0.658 4.778 4.120 -0.000 0.000 0.290 229 V C 0.214 176.266 176.094 -0.069 0.000 1.030 229 V CA -0.340 61.910 62.300 -0.084 0.000 0.881 229 V CB 1.158 32.917 31.823 -0.107 0.000 0.983 229 V HN 1.168 nan 8.190 nan 0.000 0.445 230 V N 1.999 121.894 119.914 -0.033 0.000 3.040 230 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 230 V C -1.136 174.995 176.094 0.062 0.000 1.115 230 V CA -0.754 61.543 62.300 -0.005 0.000 0.998 230 V CB 2.143 33.967 31.823 0.002 0.000 1.042 230 V HN 1.007 nan 8.190 nan 0.000 0.433 231 H N 0.659 119.708 119.070 -0.036 0.000 3.099 231 H HA 0.754 5.310 4.556 -0.000 0.000 0.342 231 H C -0.465 174.863 175.328 0.001 0.000 1.054 231 H CA 0.508 56.548 56.048 -0.013 0.000 1.328 231 H CB 1.826 31.571 29.762 -0.029 0.000 1.876 231 H HN 1.359 nan 8.280 nan 0.000 0.495 232 G N 1.860 110.359 108.800 -0.501 0.000 2.739 232 G HA2 0.462 4.422 3.960 -0.000 0.000 0.291 232 G HA3 0.462 4.422 3.960 -0.000 0.000 0.291 232 G C 0.337 175.060 174.900 -0.295 0.000 1.478 232 G CA -0.380 44.543 45.100 -0.294 0.000 1.062 232 G HN 1.276 nan 8.290 nan 0.000 0.532 233 G N 0.362 109.025 108.800 -0.228 0.000 2.395 233 G HA2 0.200 4.160 3.960 -0.000 0.000 0.300 233 G HA3 0.200 4.160 3.960 -0.000 0.000 0.300 233 G C 1.495 176.443 174.900 0.080 0.000 0.998 233 G CA 1.453 46.495 45.100 -0.097 0.000 1.046 233 G HN 2.580 nan 8.290 nan 0.000 0.513 234 G N -2.397 106.389 108.800 -0.023 0.000 2.179 234 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.260 234 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.260 234 G C 0.310 175.241 174.900 0.051 0.000 0.977 234 G CA 1.355 46.533 45.100 0.130 0.000 0.641 234 G HN 1.221 nan 8.290 nan 0.000 0.533 235 M N 1.710 121.222 119.600 -0.147 0.000 2.537 235 M HA 0.506 4.986 4.480 -0.000 0.000 0.324 235 M C -0.224 176.026 176.300 -0.083 0.000 1.187 235 M CA -1.554 53.716 55.300 -0.049 0.000 0.993 235 M CB 1.371 33.976 32.600 0.009 0.000 1.666 235 M HN 0.203 nan 8.290 nan 0.000 0.461 236 D N 2.509 122.937 120.400 0.047 0.000 2.896 236 D HA 0.199 4.839 4.640 -0.000 0.000 0.240 236 D C -0.687 175.634 176.300 0.035 0.000 1.193 236 D CA -0.108 53.941 54.000 0.081 0.000 0.983 236 D CB -0.392 40.483 40.800 0.124 0.000 1.074 236 D HN 0.678 nan 8.370 nan 0.000 0.496 237 E N -1.907 118.293 120.200 0.000 0.000 2.395 237 E HA 0.163 4.513 4.350 -0.000 0.000 0.273 237 E C -1.566 175.027 176.600 -0.011 0.000 1.206 237 E CA -1.019 55.382 56.400 0.002 0.000 0.899 237 E CB 0.312 30.015 29.700 0.005 0.000 1.405 237 E HN -0.116 nan 8.360 nan 0.000 0.418 238 V N 1.015 120.925 119.914 -0.007 0.000 2.479 238 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 238 V C 0.558 176.637 176.094 -0.025 0.000 1.031 238 V CA 0.588 62.880 62.300 -0.013 0.000 1.038 238 V CB 0.299 32.094 31.823 -0.046 0.000 0.981 238 V HN 0.696 nan 8.190 nan 0.000 0.478 239 A N 5.574 128.392 122.820 -0.003 0.000 2.286 239 A HA 0.724 5.044 4.320 -0.000 0.000 0.286 239 A C 0.688 178.307 177.584 0.057 0.000 1.097 239 A CA -0.452 51.620 52.037 0.058 0.000 0.821 239 A CB 0.486 19.484 19.000 -0.003 0.000 1.076 239 A HN 1.036 nan 8.150 nan 0.000 0.490 240 I N -1.647 119.023 120.570 0.167 0.000 4.154 240 I HA 0.243 4.413 4.170 -0.000 0.000 0.334 240 I C 0.857 177.111 176.117 0.228 0.000 1.371 240 I CA 0.137 61.539 61.300 0.169 0.000 1.110 240 I CB 0.032 38.159 38.000 0.211 0.000 1.085 240 I HN 0.772 nan 8.210 nan 0.000 0.398 241 H N 0.453 119.565 119.070 0.069 0.000 2.893 241 H HA 0.613 5.169 4.556 -0.000 0.000 0.270 241 H C 0.163 175.513 175.328 0.038 0.000 1.095 241 H CA 0.614 56.700 56.048 0.063 0.000 1.186 241 H CB 0.105 29.904 29.762 0.062 0.000 1.562 241 H HN 0.419 nan 8.280 nan 0.000 0.536 242 T N 0.692 114.991 114.554 -0.426 0.000 2.700 242 T HA 0.410 4.760 4.350 -0.000 0.000 0.307 242 T C -3.125 171.468 174.700 -0.178 0.000 1.580 242 T CA -1.636 60.250 62.100 -0.357 0.000 0.992 242 T CB 1.260 69.773 68.868 -0.591 0.000 1.577 242 T HN -0.094 nan 8.240 nan 0.000 0.496 243 P HA 0.465 nan 4.420 nan 0.000 0.274 243 P C -0.812 176.470 177.300 -0.030 0.000 1.231 243 P CA 0.004 63.090 63.100 -0.025 0.000 0.790 243 P CB 0.585 32.283 31.700 -0.003 0.000 0.951 244 T N 2.030 116.596 114.554 0.021 0.000 2.797 244 T HA 0.268 4.618 4.350 -0.000 0.000 0.279 244 T C -0.158 174.551 174.700 0.015 0.000 0.991 244 T CA -0.272 61.836 62.100 0.014 0.000 0.979 244 T CB 1.084 69.983 68.868 0.052 0.000 0.943 244 T HN 0.310 nan 8.240 nan 0.000 0.444 245 Q N 2.688 122.493 119.800 0.008 0.000 2.267 245 Q HA 0.558 4.898 4.340 -0.000 0.000 0.255 245 Q C -1.267 174.671 176.000 -0.103 0.000 0.923 245 Q CA -0.290 55.496 55.803 -0.028 0.000 0.925 245 Q CB 0.725 29.477 28.738 0.022 0.000 1.195 245 Q HN 0.489 nan 8.270 nan 0.000 0.417 246 V N 2.309 122.064 119.914 -0.266 0.000 2.789 246 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 246 V C -0.988 174.847 176.094 -0.431 0.000 1.073 246 V CA -0.707 61.353 62.300 -0.400 0.000 0.921 246 V CB 1.950 33.354 31.823 -0.699 0.000 1.009 246 V HN 0.846 nan 8.190 nan 0.000 0.426 247 A N 2.854 125.511 122.820 -0.271 0.000 2.375 247 A HA 0.740 5.060 4.320 -0.000 0.000 0.291 247 A C -0.640 176.873 177.584 -0.119 0.000 1.160 247 A CA -0.479 51.454 52.037 -0.174 0.000 0.747 247 A CB 0.981 19.911 19.000 -0.117 0.000 1.170 247 A HN 0.848 nan 8.150 nan 0.000 0.458 248 E N 2.557 122.728 120.200 -0.050 0.000 2.158 248 E HA 0.498 4.848 4.350 -0.000 0.000 0.271 248 E C -1.489 175.125 176.600 0.024 0.000 0.911 248 E CA -0.700 55.714 56.400 0.024 0.000 0.767 248 E CB 1.238 31.030 29.700 0.153 0.000 1.120 248 E HN 0.611 nan 8.360 nan 0.000 0.405 249 L N 5.152 126.377 121.223 0.002 0.000 2.275 249 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 249 L C -1.213 175.663 176.870 0.011 0.000 1.046 249 L CA 0.039 54.880 54.840 0.001 0.000 0.805 249 L CB 0.806 42.856 42.059 -0.014 0.000 1.193 249 L HN 0.666 nan 8.230 nan 0.000 0.426 250 N N 3.658 122.365 118.700 0.013 0.000 2.493 250 N HA 0.255 4.995 4.740 -0.000 0.000 0.279 250 N C -0.975 174.539 175.510 0.006 0.000 1.082 250 N CA -0.505 52.550 53.050 0.009 0.000 0.963 250 N CB 0.702 39.199 38.487 0.017 0.000 1.627 250 N HN 0.713 nan 8.380 nan 0.000 0.499 251 N N 2.447 121.147 118.700 0.000 0.000 2.754 251 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 251 N C 0.724 176.234 175.510 0.000 0.000 1.093 251 N CA 1.490 54.540 53.050 -0.001 0.000 0.699 251 N CB -1.248 37.239 38.487 0.001 0.000 1.016 251 N HN 1.071 nan 8.380 nan 0.000 0.552 252 G N -0.278 108.523 108.800 0.001 0.000 2.196 252 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.268 252 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.268 252 G C -0.113 174.787 174.900 0.001 0.000 0.975 252 G CA 1.162 46.263 45.100 0.001 0.000 0.648 252 G HN 0.689 nan 8.290 nan 0.000 0.538 253 E N -0.552 119.650 120.200 0.003 0.000 2.227 253 E HA 0.712 5.062 4.350 -0.000 0.000 0.268 253 E C -0.133 176.472 176.600 0.008 0.000 0.907 253 E CA -1.087 55.316 56.400 0.005 0.000 0.786 253 E CB 1.178 30.882 29.700 0.007 0.000 1.191 253 E HN 0.252 nan 8.360 nan 0.000 0.411 254 I N 2.537 123.111 120.570 0.006 0.000 2.493 254 I HA 0.410 4.580 4.170 -0.000 0.000 0.298 254 I C -0.436 175.695 176.117 0.023 0.000 0.998 254 I CA -0.722 60.583 61.300 0.008 0.000 1.137 254 I CB 1.897 39.890 38.000 -0.011 0.000 1.310 254 I HN 0.468 nan 8.210 nan 0.000 0.445 255 E N 3.644 123.871 120.200 0.046 0.000 2.356 255 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 255 E C -1.322 175.330 176.600 0.086 0.000 0.904 255 E CA -0.588 55.861 56.400 0.082 0.000 0.757 255 E CB 2.026 31.800 29.700 0.123 0.000 1.232 255 E HN 0.555 nan 8.360 nan 0.000 0.442 256 S N 2.381 118.128 115.700 0.078 0.000 2.536 256 S HA 0.923 5.393 4.470 -0.000 0.000 0.298 256 S C -0.984 173.684 174.600 0.113 0.000 1.083 256 S CA -0.540 57.649 58.200 -0.019 0.000 0.995 256 S CB 0.959 64.130 63.200 -0.048 0.000 1.058 256 S HN 0.618 nan 8.310 nan 0.000 0.488 257 Y N -1.234 119.068 120.300 0.004 0.000 2.779 257 Y HA 0.740 5.290 4.550 -0.000 0.000 0.340 257 Y C -1.615 174.294 175.900 0.014 0.000 1.252 257 Y CA -1.386 56.717 58.100 0.004 0.000 1.072 257 Y CB 0.403 38.862 38.460 -0.002 0.000 1.343 257 Y HN 0.548 nan 8.280 nan 0.000 0.450 258 Q N 1.236 121.170 119.800 0.223 0.000 2.306 258 Q HA 0.790 5.130 4.340 -0.000 0.000 0.265 258 Q C -1.365 174.764 176.000 0.215 0.000 1.022 258 Q CA -0.613 55.270 55.803 0.134 0.000 0.853 258 Q CB 2.748 31.535 28.738 0.082 0.000 1.327 258 Q HN 0.677 nan 8.270 nan 0.000 0.449 259 L N 0.395 121.722 121.223 0.173 0.000 2.333 259 L HA 0.823 5.163 4.340 -0.000 0.000 0.263 259 L C -0.519 176.454 176.870 0.172 0.000 1.014 259 L CA -0.830 54.125 54.840 0.192 0.000 0.820 259 L CB 2.303 44.531 42.059 0.282 0.000 1.352 259 L HN 0.819 nan 8.230 nan 0.000 0.421 260 S N -0.582 115.229 115.700 0.186 0.000 2.627 260 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 260 S C -2.524 172.243 174.600 0.279 0.000 1.127 260 S CA -1.362 56.937 58.200 0.165 0.000 0.863 260 S CB 2.141 65.396 63.200 0.092 0.000 1.121 260 S HN 0.296 nan 8.310 nan 0.000 0.479 261 P HA -0.088 nan 4.420 nan 0.000 0.218 261 P C 1.075 178.542 177.300 0.278 0.000 1.148 261 P CA 1.270 64.517 63.100 0.245 0.000 0.822 261 P CB -0.004 31.770 31.700 0.122 0.000 0.784 262 Q N -0.717 119.181 119.800 0.164 0.000 2.226 262 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 262 Q C 1.637 177.692 176.000 0.093 0.000 0.975 262 Q CA 1.195 57.063 55.803 0.109 0.000 0.866 262 Q CB -0.906 27.865 28.738 0.055 0.000 0.915 262 Q HN 0.327 nan 8.270 nan 0.000 0.440 263 D N -0.829 119.617 120.400 0.076 0.000 2.310 263 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 263 D C 0.445 176.610 176.300 -0.224 0.000 0.965 263 D CA 0.837 54.769 54.000 -0.114 0.000 0.879 263 D CB 0.087 40.745 40.800 -0.235 0.000 0.921 263 D HN 0.315 nan 8.370 nan 0.000 0.510 264 F N -0.337 119.641 119.950 0.047 0.000 2.695 264 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 264 F C 1.720 177.547 175.800 0.047 0.000 1.091 264 F CA 0.009 58.040 58.000 0.051 0.000 1.300 264 F CB 0.400 39.436 39.000 0.060 0.000 1.071 264 F HN -0.097 nan 8.300 nan 0.000 0.578 265 G N 1.443 110.354 108.800 0.186 0.000 2.198 265 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 265 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 265 G C -0.190 174.788 174.900 0.131 0.000 1.042 265 G CA -0.048 45.126 45.100 0.124 0.000 0.791 265 G HN 0.302 nan 8.290 nan 0.000 0.502 266 L N -0.928 120.393 121.223 0.162 0.000 2.319 266 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 266 L C 0.778 177.692 176.870 0.075 0.000 1.011 266 L CA -1.179 53.742 54.840 0.135 0.000 0.818 266 L CB 1.474 43.628 42.059 0.159 0.000 1.316 266 L HN 0.177 nan 8.230 nan 0.000 0.432 267 Q N 0.163 119.974 119.800 0.019 0.000 2.306 267 Q HA 0.332 4.672 4.340 -0.000 0.000 0.241 267 Q C -0.628 175.217 176.000 -0.259 0.000 0.948 267 Q CA -0.478 55.227 55.803 -0.164 0.000 0.886 267 Q CB 1.606 30.150 28.738 -0.323 0.000 1.227 267 Q HN 0.545 nan 8.270 nan 0.000 0.457 268 S N 0.502 116.036 115.700 -0.275 0.000 2.617 268 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 268 S C -1.089 173.266 174.600 -0.407 0.000 1.292 268 S CA -0.321 57.778 58.200 -0.168 0.000 1.010 268 S CB 0.334 63.489 63.200 -0.073 0.000 0.944 268 S HN 0.333 nan 8.310 nan 0.000 0.536 269 Y N -0.245 120.097 120.300 0.070 0.000 2.615 269 Y HA 0.380 4.930 4.550 -0.000 0.000 0.341 269 Y C 0.415 176.373 175.900 0.097 0.000 1.089 269 Y CA -0.985 57.155 58.100 0.067 0.000 1.049 269 Y CB 1.230 39.725 38.460 0.057 0.000 1.296 269 Y HN 0.694 nan 8.280 nan 0.000 0.470 270 S N 0.877 116.719 115.700 0.238 0.000 2.592 270 S HA 0.166 4.636 4.470 -0.000 0.000 0.271 270 S C 0.721 175.380 174.600 0.099 0.000 1.326 270 S CA -0.622 57.673 58.200 0.157 0.000 1.024 270 S CB 0.998 64.260 63.200 0.102 0.000 0.921 270 S HN 0.742 nan 8.310 nan 0.000 0.527 271 L N 1.882 123.098 121.223 -0.012 0.000 2.131 271 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 271 L C 2.042 178.838 176.870 -0.123 0.000 1.092 271 L CA 1.980 56.655 54.840 -0.274 0.000 0.759 271 L CB -1.465 40.323 42.059 -0.453 0.000 0.903 271 L HN 0.926 nan 8.230 nan 0.000 0.435 272 N N 0.007 118.684 118.700 -0.038 0.000 2.289 272 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 272 N C 1.760 177.277 175.510 0.012 0.000 1.016 272 N CA 1.207 54.250 53.050 -0.012 0.000 0.872 272 N CB -0.174 38.319 38.487 0.010 0.000 0.973 272 N HN 0.470 nan 8.380 nan 0.000 0.433 273 A N -0.208 122.632 122.820 0.034 0.000 2.125 273 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 273 A C 1.617 179.268 177.584 0.111 0.000 1.156 273 A CA 0.763 52.836 52.037 0.061 0.000 0.671 273 A CB -0.376 18.664 19.000 0.067 0.000 0.794 273 A HN 0.394 nan 8.150 nan 0.000 0.459 274 L N -0.638 120.598 121.223 0.023 0.000 2.769 274 L HA 0.152 4.492 4.340 -0.000 0.000 0.240 274 L C 0.599 177.413 176.870 -0.094 0.000 1.163 274 L CA -0.441 54.362 54.840 -0.061 0.000 0.962 274 L CB -0.037 41.956 42.059 -0.111 0.000 1.258 274 L HN 0.327 nan 8.230 nan 0.000 0.513 275 Q N 1.364 121.148 119.800 -0.028 0.000 2.330 275 Q HA 0.293 4.633 4.340 -0.000 0.000 0.279 275 Q C 0.413 176.391 176.000 -0.036 0.000 1.024 275 Q CA 0.432 56.216 55.803 -0.032 0.000 0.900 275 Q CB 1.283 30.017 28.738 -0.007 0.000 1.221 275 Q HN 0.256 nan 8.270 nan 0.000 0.396 276 G N 1.322 110.093 108.800 -0.048 0.000 2.583 276 G HA2 0.700 4.660 3.960 -0.000 0.000 0.280 276 G HA3 0.700 4.660 3.960 -0.000 0.000 0.280 276 G C -0.345 174.541 174.900 -0.023 0.000 1.376 276 G CA -0.321 44.752 45.100 -0.046 0.000 1.043 276 G HN 0.796 nan 8.290 nan 0.000 0.538 277 G N -1.617 107.170 108.800 -0.022 0.000 3.265 277 G HA2 0.553 4.513 3.960 -0.000 0.000 0.171 277 G HA3 0.553 4.513 3.960 -0.000 0.000 0.171 277 G C 0.201 175.089 174.900 -0.021 0.000 1.110 277 G CA 0.584 45.674 45.100 -0.016 0.000 0.855 277 G HN 1.112 nan 8.290 nan 0.000 0.658 278 T N -0.331 114.211 114.554 -0.020 0.000 2.828 278 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 278 T C -1.608 173.072 174.700 -0.033 0.000 1.019 278 T CA -0.753 61.333 62.100 -0.024 0.000 1.031 278 T CB 1.743 70.599 68.868 -0.021 0.000 1.001 278 T HN 0.062 nan 8.240 nan 0.000 0.531 279 P HA -0.130 nan 4.420 nan 0.000 0.216 279 P C 1.475 178.735 177.300 -0.066 0.000 1.150 279 P CA 1.137 64.204 63.100 -0.055 0.000 0.843 279 P CB 0.093 31.761 31.700 -0.053 0.000 0.787 280 E N 0.062 120.230 120.200 -0.053 0.000 2.107 280 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 280 E C 1.811 178.388 176.600 -0.038 0.000 0.982 280 E CA 1.417 57.786 56.400 -0.051 0.000 0.809 280 E CB -0.636 29.042 29.700 -0.037 0.000 0.756 280 E HN 0.258 nan 8.360 nan 0.000 0.459 281 E N -0.231 119.952 120.200 -0.028 0.000 2.107 281 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 281 E C 1.781 178.374 176.600 -0.013 0.000 0.982 281 E CA 0.859 57.250 56.400 -0.015 0.000 0.809 281 E CB -0.067 29.626 29.700 -0.011 0.000 0.756 281 E HN 0.262 nan 8.360 nan 0.000 0.459 282 N N 0.927 119.610 118.700 -0.030 0.000 2.166 282 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 282 N C 1.718 177.212 175.510 -0.025 0.000 1.019 282 N CA 0.795 53.825 53.050 -0.033 0.000 0.856 282 N CB -0.248 38.208 38.487 -0.051 0.000 0.993 282 N HN 0.154 nan 8.380 nan 0.000 0.426 283 R N 1.117 121.579 120.500 -0.063 0.000 2.075 283 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 283 R C 0.782 177.126 176.300 0.073 0.000 1.126 283 R CA 1.461 57.502 56.100 -0.099 0.000 0.963 283 R CB 0.003 30.180 30.300 -0.206 0.000 0.858 283 R HN 0.043 nan 8.270 nan 0.000 0.435 284 D N 0.593 121.021 120.400 0.046 0.000 2.144 284 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 284 D C 1.956 178.296 176.300 0.066 0.000 0.978 284 D CA 1.060 55.096 54.000 0.061 0.000 0.833 284 D CB -0.106 40.706 40.800 0.021 0.000 0.961 284 D HN 0.340 nan 8.370 nan 0.000 0.470 285 I N 0.471 121.080 120.570 0.064 0.000 2.179 285 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 285 I C 2.336 178.517 176.117 0.108 0.000 1.088 285 I CA 0.557 61.908 61.300 0.084 0.000 1.357 285 I CB -0.068 37.970 38.000 0.063 0.000 1.051 285 I HN 0.065 nan 8.210 nan 0.000 0.409 286 L N 0.749 122.055 121.223 0.139 0.000 2.083 286 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 286 L C 2.757 179.743 176.870 0.192 0.000 1.083 286 L CA 2.185 57.145 54.840 0.199 0.000 0.752 286 L CB -1.279 40.975 42.059 0.324 0.000 0.899 286 L HN 0.226 nan 8.230 nan 0.000 0.433 287 A N 0.788 123.745 122.820 0.229 0.000 1.855 287 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 287 A C 2.271 179.745 177.584 -0.183 0.000 1.191 287 A CA 1.628 53.681 52.037 0.027 0.000 0.613 287 A CB -0.520 18.538 19.000 0.096 0.000 0.829 287 A HN 0.575 nan 8.150 nan 0.000 0.442 288 R N -0.633 119.805 120.500 -0.102 0.000 2.148 288 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 288 R C 1.857 178.108 176.300 -0.081 0.000 1.103 288 R CA 1.417 57.441 56.100 -0.127 0.000 0.983 288 R CB -0.691 29.563 30.300 -0.077 0.000 0.874 288 R HN 0.385 nan 8.270 nan 0.000 0.451 289 L N 1.459 122.673 121.223 -0.015 0.000 2.005 289 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 289 L C 2.077 178.946 176.870 -0.002 0.000 1.072 289 L CA 1.603 56.452 54.840 0.015 0.000 0.744 289 L CB -0.399 41.706 42.059 0.076 0.000 0.895 289 L HN 0.221 nan 8.230 nan 0.000 0.433 290 L N -0.838 120.390 121.223 0.009 0.000 2.362 290 L HA -0.159 4.181 4.340 -0.000 0.000 0.219 290 L C 2.095 178.971 176.870 0.009 0.000 1.134 290 L CA 0.773 55.634 54.840 0.035 0.000 0.807 290 L CB -0.454 41.653 42.059 0.080 0.000 0.927 290 L HN 0.462 nan 8.230 nan 0.000 0.447 291 Q N -0.368 119.366 119.800 -0.110 0.000 2.360 291 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 291 Q C 1.311 177.254 176.000 -0.095 0.000 0.915 291 Q CA 0.464 56.169 55.803 -0.163 0.000 0.943 291 Q CB 0.607 29.126 28.738 -0.365 0.000 1.064 291 Q HN 0.515 nan 8.270 nan 0.000 0.511 292 G N 1.486 110.249 108.800 -0.061 0.000 2.143 292 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 292 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 292 G C 0.445 175.311 174.900 -0.057 0.000 0.991 292 G CA 0.106 45.179 45.100 -0.046 0.000 0.689 292 G HN 0.112 nan 8.290 nan 0.000 0.522 293 K N 0.312 120.668 120.400 -0.074 0.000 2.758 293 K HA 0.382 4.702 4.320 -0.000 0.000 0.208 293 K C 1.099 177.657 176.600 -0.071 0.000 1.091 293 K CA 0.436 56.678 56.287 -0.074 0.000 1.059 293 K CB 0.767 33.213 32.500 -0.090 0.000 0.801 293 K HN 0.466 nan 8.250 nan 0.000 0.470 294 G N -0.218 108.543 108.800 -0.065 0.000 2.753 294 G HA2 0.122 4.082 3.960 -0.000 0.000 0.285 294 G HA3 0.122 4.082 3.960 -0.000 0.000 0.285 294 G C -0.869 173.949 174.900 -0.136 0.000 1.344 294 G CA -0.310 44.746 45.100 -0.072 0.000 1.050 294 G HN 0.054 nan 8.290 nan 0.000 0.532 295 D N -0.012 120.232 120.400 -0.261 0.000 2.351 295 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 295 D C 1.503 177.592 176.300 -0.351 0.000 1.137 295 D CA 0.221 53.960 54.000 -0.435 0.000 0.879 295 D CB 1.717 41.914 40.800 -1.006 0.000 1.181 295 D HN 0.276 nan 8.370 nan 0.000 0.448 296 A N 4.196 126.856 122.820 -0.266 0.000 1.948 296 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 296 A C 2.097 179.429 177.584 -0.420 0.000 1.177 296 A CA 2.144 54.049 52.037 -0.219 0.000 0.636 296 A CB -0.553 18.389 19.000 -0.096 0.000 0.815 296 A HN 0.684 nan 8.150 nan 0.000 0.449 297 A N -0.694 121.723 122.820 -0.673 0.000 1.902 297 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 297 A C 1.909 179.308 177.584 -0.308 0.000 1.181 297 A CA 1.613 53.087 52.037 -0.939 0.000 0.623 297 A CB -1.009 17.583 19.000 -0.680 0.000 0.818 297 A HN 0.795 nan 8.150 nan 0.000 0.443 298 H N -0.809 118.104 119.070 -0.262 0.000 2.357 298 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 298 H C 2.530 177.788 175.328 -0.117 0.000 1.082 298 H CA 0.593 56.551 56.048 -0.148 0.000 1.342 298 H CB -0.011 29.692 29.762 -0.097 0.000 1.389 298 H HN 0.563 nan 8.280 nan 0.000 0.511 299 A N 1.411 124.229 122.820 -0.003 0.000 1.933 299 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 299 A C 2.597 180.168 177.584 -0.021 0.000 1.175 299 A CA 1.936 53.965 52.037 -0.012 0.000 0.628 299 A CB -0.949 18.034 19.000 -0.028 0.000 0.814 299 A HN 0.513 nan 8.150 nan 0.000 0.444 300 R N -1.683 118.787 120.500 -0.051 0.000 2.081 300 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 300 R C 2.551 178.833 176.300 -0.031 0.000 1.131 300 R CA 2.551 58.649 56.100 -0.002 0.000 0.960 300 R CB -1.862 28.488 30.300 0.084 0.000 0.856 300 R HN 0.860 nan 8.270 nan 0.000 0.436 301 Q N 0.160 119.937 119.800 -0.040 0.000 2.050 301 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 301 Q C 2.622 178.584 176.000 -0.063 0.000 0.980 301 Q CA 1.875 57.650 55.803 -0.048 0.000 0.840 301 Q CB -0.994 27.727 28.738 -0.029 0.000 0.898 301 Q HN 0.517 nan 8.270 nan 0.000 0.424 302 V N 0.950 120.845 119.914 -0.031 0.000 2.343 302 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 302 V C 2.862 178.937 176.094 -0.031 0.000 1.051 302 V CA 1.816 64.107 62.300 -0.015 0.000 1.036 302 V CB -1.196 30.636 31.823 0.016 0.000 0.654 302 V HN 0.763 nan 8.190 nan 0.000 0.451 303 A N 0.040 122.838 122.820 -0.037 0.000 1.908 303 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 303 A C 2.418 179.943 177.584 -0.099 0.000 1.181 303 A CA 2.307 54.323 52.037 -0.035 0.000 0.627 303 A CB -0.788 18.204 19.000 -0.012 0.000 0.818 303 A HN 0.589 nan 8.150 nan 0.000 0.445 304 A N -0.014 122.647 122.820 -0.265 0.000 1.898 304 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 304 A C 1.889 179.233 177.584 -0.399 0.000 1.181 304 A CA 1.870 53.479 52.037 -0.714 0.000 0.620 304 A CB -0.678 17.774 19.000 -0.914 0.000 0.819 304 A HN 0.614 nan 8.150 nan 0.000 0.442 305 N N -0.292 118.301 118.700 -0.178 0.000 2.216 305 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 305 N C 1.453 176.983 175.510 0.034 0.000 1.017 305 N CA 1.338 54.362 53.050 -0.044 0.000 0.861 305 N CB -0.244 38.230 38.487 -0.021 0.000 0.986 305 N HN 0.213 nan 8.380 nan 0.000 0.428 306 V N 0.968 120.899 119.914 0.028 0.000 2.358 306 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 306 V C 2.271 178.431 176.094 0.111 0.000 1.047 306 V CA 1.793 64.130 62.300 0.062 0.000 1.035 306 V CB -0.977 30.869 31.823 0.038 0.000 0.658 306 V HN 0.349 nan 8.190 nan 0.000 0.452 307 A N -0.127 122.777 122.820 0.141 0.000 1.883 307 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 307 A C 2.175 179.935 177.584 0.293 0.000 1.186 307 A CA 2.287 54.475 52.037 0.252 0.000 0.624 307 A CB -0.635 18.637 19.000 0.454 0.000 0.822 307 A HN 0.444 nan 8.150 nan 0.000 0.444 308 L N -0.929 120.499 121.223 0.342 0.000 2.093 308 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 308 L C 2.243 179.244 176.870 0.217 0.000 1.085 308 L CA 1.878 56.895 54.840 0.296 0.000 0.755 308 L CB -0.662 41.579 42.059 0.303 0.000 0.904 308 L HN 0.383 nan 8.230 nan 0.000 0.435 309 L N -0.777 120.565 121.223 0.199 0.000 2.012 309 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 309 L C 2.274 179.345 176.870 0.334 0.000 1.073 309 L CA 1.861 56.838 54.840 0.228 0.000 0.748 309 L CB -0.606 41.574 42.059 0.203 0.000 0.891 309 L HN 0.276 nan 8.230 nan 0.000 0.431 310 L N -0.488 120.895 121.223 0.268 0.000 2.191 310 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 310 L C 2.581 179.626 176.870 0.291 0.000 1.103 310 L CA 1.351 56.358 54.840 0.277 0.000 0.769 310 L CB -0.626 41.516 42.059 0.138 0.000 0.908 310 L HN 0.362 nan 8.230 nan 0.000 0.438 311 K N 0.906 121.439 120.400 0.222 0.000 2.147 311 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 311 K C 2.012 178.700 176.600 0.147 0.000 1.049 311 K CA 1.119 57.505 56.287 0.164 0.000 0.936 311 K CB -0.029 32.552 32.500 0.136 0.000 0.722 311 K HN 0.304 nan 8.250 nan 0.000 0.446 312 L N -0.011 121.301 121.223 0.150 0.000 2.362 312 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 312 L C 1.299 178.117 176.870 -0.087 0.000 1.134 312 L CA 0.697 55.543 54.840 0.010 0.000 0.807 312 L CB -0.178 41.845 42.059 -0.061 0.000 0.927 312 L HN 0.120 nan 8.230 nan 0.000 0.447 313 F N -0.460 119.525 119.950 0.058 0.000 2.693 313 F HA 0.261 4.788 4.527 -0.000 0.000 0.303 313 F C 1.690 177.521 175.800 0.052 0.000 1.097 313 F CA 0.570 58.604 58.000 0.057 0.000 1.330 313 F CB 0.429 39.467 39.000 0.063 0.000 1.067 313 F HN 0.117 nan 8.300 nan 0.000 0.565 314 G N -0.661 108.246 108.800 0.179 0.000 2.179 314 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 314 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 314 G C 0.233 175.201 174.900 0.113 0.000 0.990 314 G CA -0.549 44.624 45.100 0.121 0.000 0.646 314 G HN 0.167 nan 8.290 nan 0.000 0.517 315 Q N 1.370 121.256 119.800 0.144 0.000 2.490 315 Q HA 0.272 4.612 4.340 -0.000 0.000 0.226 315 Q C 0.238 176.302 176.000 0.106 0.000 1.132 315 Q CA -0.277 55.601 55.803 0.125 0.000 0.928 315 Q CB 0.928 29.754 28.738 0.146 0.000 1.299 315 Q HN 0.409 nan 8.270 nan 0.000 0.528 316 D N 0.770 121.211 120.400 0.069 0.000 2.347 316 D HA -0.094 4.546 4.640 -0.000 0.000 0.215 316 D C 0.250 176.565 176.300 0.025 0.000 0.976 316 D CA 0.551 54.574 54.000 0.038 0.000 0.884 316 D CB 0.284 41.091 40.800 0.011 0.000 0.915 316 D HN 0.444 nan 8.370 nan 0.000 0.526 317 N N 1.139 119.871 118.700 0.053 0.000 2.482 317 N HA 0.098 4.838 4.740 -0.000 0.000 0.242 317 N C 1.387 176.944 175.510 0.079 0.000 1.100 317 N CA -0.305 52.777 53.050 0.053 0.000 0.946 317 N CB 0.540 39.071 38.487 0.074 0.000 1.227 317 N HN -0.065 nan 8.380 nan 0.000 0.508 318 L N 2.464 123.688 121.223 0.001 0.000 2.079 318 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 318 L C 2.398 179.317 176.870 0.082 0.000 1.081 318 L CA 1.166 55.999 54.840 -0.012 0.000 0.752 318 L CB -0.272 41.584 42.059 -0.339 0.000 0.896 318 L HN 0.605 nan 8.230 nan 0.000 0.433 319 R N -0.953 119.578 120.500 0.052 0.000 2.066 319 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 319 R C 2.324 178.704 176.300 0.133 0.000 1.131 319 R CA 1.647 57.808 56.100 0.103 0.000 0.955 319 R CB -0.644 29.698 30.300 0.069 0.000 0.851 319 R HN 0.368 nan 8.270 nan 0.000 0.432 320 H N 1.177 120.278 119.070 0.051 0.000 2.353 320 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 320 H C 1.551 176.919 175.328 0.067 0.000 1.090 320 H CA 2.014 58.092 56.048 0.050 0.000 1.327 320 H CB -0.216 29.566 29.762 0.034 0.000 1.383 320 H HN 0.245 nan 8.280 nan 0.000 0.508 321 N N -0.330 118.404 118.700 0.056 0.000 2.069 321 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 321 N C 2.053 177.574 175.510 0.017 0.000 1.031 321 N CA 0.941 54.007 53.050 0.027 0.000 0.852 321 N CB -0.211 38.355 38.487 0.133 0.000 1.018 321 N HN 0.456 nan 8.380 nan 0.000 0.423 322 A N 1.279 124.162 122.820 0.106 0.000 1.902 322 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 322 A C 2.144 179.745 177.584 0.029 0.000 1.181 322 A CA 1.407 53.508 52.037 0.106 0.000 0.623 322 A CB -0.743 18.384 19.000 0.212 0.000 0.818 322 A HN 0.391 nan 8.150 nan 0.000 0.443 323 Q N -0.847 118.950 119.800 -0.004 0.000 2.061 323 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 323 Q C 1.977 177.926 176.000 -0.084 0.000 0.984 323 Q CA 1.855 57.637 55.803 -0.034 0.000 0.846 323 Q CB -0.277 28.438 28.738 -0.039 0.000 0.902 323 Q HN 0.505 nan 8.270 nan 0.000 0.421 324 L N 0.709 121.825 121.223 -0.179 0.000 2.083 324 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 324 L C 2.227 179.056 176.870 -0.068 0.000 1.083 324 L CA 2.181 56.925 54.840 -0.160 0.000 0.752 324 L CB -0.942 40.974 42.059 -0.238 0.000 0.899 324 L HN 0.291 nan 8.230 nan 0.000 0.433 325 A N -0.615 122.180 122.820 -0.042 0.000 1.898 325 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 325 A C 2.267 179.848 177.584 -0.004 0.000 1.181 325 A CA 1.849 53.880 52.037 -0.011 0.000 0.620 325 A CB -0.826 18.178 19.000 0.007 0.000 0.819 325 A HN 0.484 nan 8.150 nan 0.000 0.442 326 L N -0.915 120.306 121.223 -0.003 0.000 2.046 326 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 326 L C 2.679 179.548 176.870 -0.002 0.000 1.077 326 L CA 1.717 56.558 54.840 0.003 0.000 0.747 326 L CB -0.437 41.629 42.059 0.012 0.000 0.896 326 L HN 0.436 nan 8.230 nan 0.000 0.432 327 E N 0.033 120.227 120.200 -0.010 0.000 2.077 327 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 327 E C 2.033 178.630 176.600 -0.005 0.000 0.989 327 E CA 1.855 58.250 56.400 -0.008 0.000 0.800 327 E CB -0.167 29.524 29.700 -0.015 0.000 0.746 327 E HN 0.274 nan 8.360 nan 0.000 0.452 328 T N 0.627 115.177 114.554 -0.006 0.000 2.746 328 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 328 T C 1.919 176.624 174.700 0.009 0.000 1.039 328 T CA 1.430 63.531 62.100 0.002 0.000 1.142 328 T CB -0.263 68.607 68.868 0.003 0.000 0.866 328 T HN 0.147 nan 8.240 nan 0.000 0.444 329 I N 1.604 122.180 120.570 0.009 0.000 2.142 329 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 329 I C 2.674 178.791 176.117 0.001 0.000 1.078 329 I CA 1.551 62.857 61.300 0.011 0.000 1.343 329 I CB -0.305 37.701 38.000 0.010 0.000 1.046 329 I HN 0.243 nan 8.210 nan 0.000 0.405 330 R N 1.360 121.858 120.500 -0.004 0.000 2.152 330 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 330 R C 2.048 178.342 176.300 -0.010 0.000 1.117 330 R CA 1.688 57.782 56.100 -0.010 0.000 0.981 330 R CB -1.638 28.657 30.300 -0.008 0.000 0.870 330 R HN 0.437 nan 8.270 nan 0.000 0.451 331 S N -0.520 115.178 115.700 -0.003 0.000 2.447 331 S HA 0.075 4.545 4.470 -0.000 0.000 0.233 331 S C 1.802 176.402 174.600 0.000 0.000 1.006 331 S CA 0.569 58.768 58.200 -0.002 0.000 0.957 331 S CB -0.598 62.603 63.200 0.002 0.000 0.773 331 S HN 0.776 nan 8.310 nan 0.000 0.507 332 G N 0.198 109.000 108.800 0.004 0.000 2.184 332 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 332 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 332 G C 0.818 175.741 174.900 0.039 0.000 0.975 332 G CA 0.958 46.066 45.100 0.013 0.000 0.642 332 G HN 0.680 nan 8.290 nan 0.000 0.536 333 T N -0.131 114.438 114.554 0.025 0.000 2.962 333 T HA 0.231 4.581 4.350 -0.000 0.000 0.270 333 T C 2.638 177.351 174.700 0.021 0.000 1.088 333 T CA 2.317 64.430 62.100 0.021 0.000 1.127 333 T CB -0.366 68.509 68.868 0.013 0.000 0.883 333 T HN 1.276 nan 8.240 nan 0.000 0.493 334 A N -0.020 122.820 122.820 0.033 0.000 1.969 334 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 334 A C 1.926 179.471 177.584 -0.064 0.000 1.169 334 A CA 1.121 53.179 52.037 0.034 0.000 0.635 334 A CB -0.911 18.131 19.000 0.070 0.000 0.810 334 A HN 0.643 nan 8.150 nan 0.000 0.445 335 F N 0.737 120.577 119.950 -0.183 0.000 2.367 335 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 335 F C 2.064 177.714 175.800 -0.250 0.000 1.094 335 F CA 1.457 59.277 58.000 -0.299 0.000 1.409 335 F CB 0.020 38.864 39.000 -0.261 0.000 1.064 335 F HN 0.325 nan 8.300 nan 0.000 0.528 336 E N -0.121 120.033 120.200 -0.076 0.000 2.150 336 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 336 E C 2.162 178.655 176.600 -0.178 0.000 0.985 336 E CA 0.700 57.040 56.400 -0.099 0.000 0.814 336 E CB -0.148 29.543 29.700 -0.016 0.000 0.752 336 E HN 0.377 nan 8.360 nan 0.000 0.466 337 R N 0.575 120.978 120.500 -0.161 0.000 2.115 337 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 337 R C 2.142 178.315 176.300 -0.212 0.000 1.100 337 R CA 0.562 56.612 56.100 -0.084 0.000 0.980 337 R CB 0.132 30.477 30.300 0.076 0.000 0.875 337 R HN 0.002 nan 8.270 nan 0.000 0.445 338 V N 0.126 119.665 119.914 -0.626 0.000 2.358 338 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 338 V C 2.028 177.747 176.094 -0.625 0.000 1.047 338 V CA 2.188 63.911 62.300 -0.961 0.000 1.035 338 V CB -0.363 30.534 31.823 -1.544 0.000 0.658 338 V HN 0.429 nan 8.190 nan 0.000 0.452 339 T N 0.427 114.598 114.554 -0.637 0.000 2.746 339 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 339 T C 2.070 176.651 174.700 -0.197 0.000 1.039 339 T CA 1.582 63.447 62.100 -0.390 0.000 1.142 339 T CB -0.386 68.305 68.868 -0.295 0.000 0.866 339 T HN 0.567 nan 8.240 nan 0.000 0.444 340 A N 1.230 123.957 122.820 -0.155 0.000 1.877 340 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 340 A C 2.225 179.794 177.584 -0.026 0.000 1.186 340 A CA 1.287 53.285 52.037 -0.065 0.000 0.620 340 A CB -0.798 18.180 19.000 -0.036 0.000 0.822 340 A HN 0.411 nan 8.150 nan 0.000 0.443 341 L N -0.343 120.877 121.223 -0.005 0.000 2.141 341 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 341 L C 2.527 179.416 176.870 0.032 0.000 1.094 341 L CA 1.896 56.774 54.840 0.062 0.000 0.763 341 L CB -0.591 41.577 42.059 0.182 0.000 0.908 341 L HN 0.321 nan 8.230 nan 0.000 0.437 342 A N -0.888 121.915 122.820 -0.029 0.000 2.172 342 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 342 A C 2.224 179.801 177.584 -0.012 0.000 1.154 342 A CA 1.227 53.249 52.037 -0.025 0.000 0.701 342 A CB -0.780 18.176 19.000 -0.073 0.000 0.789 342 A HN 0.513 nan 8.150 nan 0.000 0.465 343 A N -1.019 121.793 122.820 -0.012 0.000 2.195 343 A HA 0.244 4.564 4.320 -0.000 0.000 0.210 343 A C 1.349 178.941 177.584 0.013 0.000 1.165 343 A CA -0.173 51.862 52.037 -0.004 0.000 0.806 343 A CB 0.036 19.029 19.000 -0.012 0.000 0.847 343 A HN 0.324 nan 8.150 nan 0.000 0.482 344 R N 0.000 120.516 120.500 0.026 0.000 2.786 344 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 344 R CA 0.000 56.123 56.100 0.038 0.000 0.921 344 R CB 0.000 30.333 30.300 0.055 0.000 0.687 344 R HN 0.000 nan 8.270 nan 0.000 0.535