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 3bec_1_A DATA FIRST_RESID 4 DATA SEQUENCE NIKTMIPGVP QIDAESYILI DYNSGKVLAE QNADVRRDPA SLTKMMTSYV DATA SEQUENCE IGQAMKAGKF KETDLVTIGN DAWATGNPVF KGSSLMFLKP GMQVPVSQLI DATA SEQUENCE RGINLQSGND ACVAMADFAA GSQDAFVGLM NSYVNALGLK NTHFQTVHGL DATA SEQUENCE DADGQYSSAR DMALIGQALI RDVPNEYSIY KEKEFTFNGI RQLNRNGLLW DATA SEQUENCE DNSLNVDGIK TGHTDKAGYN LVASATEGQM RLISAVMGGR TFKGREAESK DATA SEQUENCE KLLTWGFRFF ETVNPLKVGK EFASEPVWFG DSDRASLGVD KDVYLTIPRG DATA SEQUENCE RMKDLKASYV LNSSELHAPL QKNQVVGTIN FQLDGKTIEQ RPLVVLQEIP DATA SEQUENCE EG 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.514 175.510 0.006 0.000 1.280 4 N CA 0.000 53.055 53.050 0.008 0.000 0.885 4 N CB 0.000 38.492 38.487 0.008 0.000 1.341 5 I N 2.260 122.835 120.570 0.008 0.000 2.233 5 I HA -0.047 4.121 4.170 -0.004 0.000 0.243 5 I C 2.025 178.145 176.117 0.005 0.000 1.093 5 I CA 1.391 62.696 61.300 0.008 0.000 1.380 5 I CB -0.105 37.903 38.000 0.012 0.000 1.067 5 I HN 0.065 nan 8.210 nan 0.000 0.413 6 K N 0.068 120.471 120.400 0.006 0.000 2.063 6 K HA -0.124 4.194 4.320 -0.004 0.000 0.208 6 K C 1.795 178.397 176.600 0.004 0.000 1.048 6 K CA 1.952 58.242 56.287 0.006 0.000 0.928 6 K CB -0.908 31.598 32.500 0.010 0.000 0.713 6 K HN 0.521 nan 8.250 nan 0.000 0.442 7 T N -1.245 113.312 114.554 0.005 0.000 3.163 7 T HA 0.171 4.518 4.350 -0.004 0.000 0.252 7 T C 0.869 175.569 174.700 -0.001 0.000 1.056 7 T CA -0.477 61.627 62.100 0.007 0.000 0.947 7 T CB -0.531 68.344 68.868 0.013 0.000 1.016 7 T HN 0.165 nan 8.240 nan 0.000 0.554 8 M N 1.201 120.794 119.600 -0.012 0.000 2.245 8 M HA 0.421 4.899 4.480 -0.004 0.000 0.344 8 M C -0.695 175.576 176.300 -0.048 0.000 1.170 8 M CA 0.049 55.334 55.300 -0.026 0.000 1.135 8 M CB 0.038 32.620 32.600 -0.031 0.000 1.574 8 M HN -0.021 nan 8.290 nan 0.000 0.452 9 I N 5.711 126.259 120.570 -0.037 0.000 2.312 9 I HA 0.369 4.537 4.170 -0.004 0.000 0.290 9 I C -1.718 174.352 176.117 -0.079 0.000 1.008 9 I CA -2.055 59.228 61.300 -0.029 0.000 1.226 9 I CB 0.899 38.917 38.000 0.030 0.000 1.371 9 I HN 0.685 nan 8.210 nan 0.000 0.468 10 P HA 0.156 nan 4.420 nan 0.000 0.271 10 P C 0.055 177.366 177.300 0.018 0.000 1.218 10 P CA -0.200 62.700 63.100 -0.334 0.000 0.780 10 P CB 0.747 31.810 31.700 -1.062 0.000 0.901 11 G N 1.135 109.950 108.800 0.026 0.000 2.442 11 G HA2 0.378 4.335 3.960 -0.004 0.000 0.249 11 G HA3 0.378 4.335 3.960 -0.004 0.000 0.249 11 G C -0.249 174.736 174.900 0.142 0.000 1.263 11 G CA -0.513 44.639 45.100 0.086 0.000 0.846 11 G HN 0.381 nan 8.290 nan 0.000 0.555 12 V N 3.690 123.573 119.914 -0.052 0.000 2.607 12 V HA 0.229 4.346 4.120 -0.004 0.000 0.289 12 V C -1.486 174.363 176.094 -0.407 0.000 1.053 12 V CA -1.129 60.877 62.300 -0.490 0.000 0.996 12 V CB 1.183 32.771 31.823 -0.392 0.000 0.995 12 V HN 0.653 nan 8.190 nan 0.000 0.476 13 P HA 0.236 nan 4.420 nan 0.000 0.272 13 P C -0.695 176.458 177.300 -0.245 0.000 1.230 13 P CA -0.527 62.388 63.100 -0.307 0.000 0.788 13 P CB 0.380 31.904 31.700 -0.294 0.000 0.949 14 Q N 1.482 121.199 119.800 -0.138 0.000 2.313 14 Q HA 0.255 4.592 4.340 -0.004 0.000 0.266 14 Q C -0.982 174.938 176.000 -0.134 0.000 0.989 14 Q CA 0.590 56.334 55.803 -0.098 0.000 0.890 14 Q CB -0.006 28.703 28.738 -0.049 0.000 1.200 14 Q HN 0.229 nan 8.270 nan 0.000 0.396 15 I N 3.644 124.135 120.570 -0.131 0.000 2.418 15 I HA 0.159 4.326 4.170 -0.004 0.000 0.287 15 I C -0.605 175.487 176.117 -0.042 0.000 1.008 15 I CA -0.732 60.463 61.300 -0.174 0.000 1.104 15 I CB 1.540 39.254 38.000 -0.476 0.000 1.264 15 I HN 0.693 nan 8.210 nan 0.000 0.438 16 D N 6.289 126.668 120.400 -0.036 0.000 2.608 16 D HA 0.548 5.185 4.640 -0.004 0.000 0.224 16 D C -0.335 175.981 176.300 0.027 0.000 1.123 16 D CA 0.216 54.216 54.000 0.000 0.000 1.030 16 D CB 0.135 40.928 40.800 -0.011 0.000 1.093 16 D HN 0.678 nan 8.370 nan 0.000 0.497 17 A N 2.133 124.990 122.820 0.063 0.000 2.608 17 A HA 0.337 4.655 4.320 -0.004 0.000 0.292 17 A C 0.861 178.507 177.584 0.102 0.000 1.066 17 A CA -0.596 51.495 52.037 0.089 0.000 0.676 17 A CB 1.081 20.146 19.000 0.109 0.000 1.277 17 A HN 0.129 nan 8.150 nan 0.000 0.413 18 E N 0.374 120.621 120.200 0.079 0.000 2.077 18 E HA -0.053 4.294 4.350 -0.004 0.000 0.193 18 E C 0.823 177.447 176.600 0.041 0.000 0.989 18 E CA 1.905 58.336 56.400 0.051 0.000 0.800 18 E CB -0.031 29.691 29.700 0.036 0.000 0.746 18 E HN 0.854 nan 8.360 nan 0.000 0.452 19 S N -1.084 114.653 115.700 0.062 0.000 2.579 19 S HA 0.590 5.057 4.470 -0.004 0.000 0.272 19 S C -0.929 173.737 174.600 0.109 0.000 1.141 19 S CA -0.989 57.217 58.200 0.011 0.000 0.843 19 S CB 1.715 64.898 63.200 -0.029 0.000 1.122 19 S HN 0.239 nan 8.310 nan 0.000 0.468 20 Y N -0.398 119.895 120.300 -0.012 0.000 2.677 20 Y HA 0.852 5.400 4.550 -0.003 0.000 0.334 20 Y C -1.639 174.250 175.900 -0.019 0.000 1.196 20 Y CA -1.372 56.721 58.100 -0.012 0.000 1.059 20 Y CB 0.887 39.334 38.460 -0.021 0.000 1.315 20 Y HN 0.950 nan 8.280 nan 0.000 0.455 21 I N 2.188 122.894 120.570 0.228 0.000 2.918 21 I HA 0.599 4.767 4.170 -0.004 0.000 0.301 21 I C -2.258 173.969 176.117 0.183 0.000 1.312 21 I CA -1.218 60.165 61.300 0.139 0.000 1.007 21 I CB 2.404 40.417 38.000 0.022 0.000 1.281 21 I HN 0.795 nan 8.210 nan 0.000 0.440 22 L N 7.952 129.260 121.223 0.141 0.000 2.406 22 L HA 0.691 5.028 4.340 -0.004 0.000 0.272 22 L C -1.303 175.583 176.870 0.027 0.000 0.980 22 L CA -0.298 54.596 54.840 0.090 0.000 0.831 22 L CB 1.536 43.677 42.059 0.135 0.000 1.253 22 L HN 0.473 nan 8.230 nan 0.000 0.406 23 I N 0.266 120.834 120.570 -0.003 0.000 2.892 23 I HA 0.599 4.766 4.170 -0.004 0.000 0.306 23 I C -1.045 175.045 176.117 -0.046 0.000 1.078 23 I CA -0.702 60.578 61.300 -0.034 0.000 1.032 23 I CB 2.137 40.123 38.000 -0.024 0.000 1.229 23 I HN 0.531 nan 8.210 nan 0.000 0.435 24 D N 3.165 123.527 120.400 -0.064 0.000 2.295 24 D HA 0.051 4.689 4.640 -0.004 0.000 0.248 24 D C 0.402 176.689 176.300 -0.021 0.000 1.154 24 D CA -0.054 53.919 54.000 -0.045 0.000 0.857 24 D CB 1.077 41.838 40.800 -0.065 0.000 1.117 24 D HN 0.727 nan 8.370 nan 0.000 0.468 25 Y N 5.677 125.912 120.300 -0.108 0.000 2.165 25 Y HA -0.231 4.317 4.550 -0.004 0.000 0.286 25 Y C 1.491 177.292 175.900 -0.165 0.000 1.155 25 Y CA 1.777 59.800 58.100 -0.127 0.000 1.164 25 Y CB 0.078 38.459 38.460 -0.132 0.000 0.978 25 Y HN 0.427 nan 8.280 nan 0.000 0.513 26 N N -0.563 117.941 118.700 -0.327 0.000 2.251 26 N HA -0.111 4.626 4.740 -0.004 0.000 0.181 26 N C 2.003 177.312 175.510 -0.335 0.000 1.019 26 N CA 1.561 54.256 53.050 -0.593 0.000 0.862 26 N CB -0.306 37.694 38.487 -0.811 0.000 0.992 26 N HN 0.513 nan 8.380 nan 0.000 0.429 27 S N -0.746 114.865 115.700 -0.149 0.000 2.486 27 S HA 0.193 4.660 4.470 -0.004 0.000 0.220 27 S C 1.545 176.099 174.600 -0.076 0.000 1.011 27 S CA 0.887 59.061 58.200 -0.043 0.000 0.921 27 S CB 0.362 63.556 63.200 -0.011 0.000 0.785 27 S HN 0.388 nan 8.310 nan 0.000 0.517 28 G N 0.921 109.656 108.800 -0.109 0.000 2.184 28 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.264 28 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.264 28 G C 0.088 174.946 174.900 -0.069 0.000 0.975 28 G CA 0.424 45.469 45.100 -0.091 0.000 0.642 28 G HN 0.751 nan 8.290 nan 0.000 0.536 29 K N 0.833 121.190 120.400 -0.072 0.000 2.451 29 K HA 0.449 4.766 4.320 -0.004 0.000 0.280 29 K C 0.567 177.113 176.600 -0.090 0.000 1.020 29 K CA -0.056 56.184 56.287 -0.078 0.000 1.008 29 K CB 0.765 33.208 32.500 -0.095 0.000 0.917 29 K HN 0.199 nan 8.250 nan 0.000 0.478 30 V N 7.819 127.688 119.914 -0.075 0.000 2.408 30 V HA 0.079 4.197 4.120 -0.004 0.000 0.267 30 V C 1.197 177.238 176.094 -0.088 0.000 1.047 30 V CA -0.160 62.103 62.300 -0.063 0.000 0.937 30 V CB 0.655 32.454 31.823 -0.041 0.000 0.999 30 V HN 0.762 nan 8.190 nan 0.000 0.472 31 L N 3.836 124.998 121.223 -0.101 0.000 2.249 31 L HA 0.444 4.782 4.340 -0.004 0.000 0.207 31 L C 0.944 177.888 176.870 0.123 0.000 1.090 31 L CA 0.887 55.631 54.840 -0.160 0.000 0.802 31 L CB 0.076 41.960 42.059 -0.292 0.000 0.947 31 L HN 0.755 nan 8.230 nan 0.000 0.453 32 A N 0.487 123.389 122.820 0.136 0.000 2.589 32 A HA 0.635 4.953 4.320 -0.004 0.000 0.296 32 A C -1.347 176.300 177.584 0.106 0.000 1.062 32 A CA -0.500 51.629 52.037 0.153 0.000 0.686 32 A CB 1.444 20.521 19.000 0.128 0.000 1.282 32 A HN 0.159 nan 8.150 nan 0.000 0.404 33 E N 0.841 121.009 120.200 -0.052 0.000 2.375 33 E HA 0.626 4.973 4.350 -0.004 0.000 0.280 33 E C -1.309 174.913 176.600 -0.631 0.000 0.972 33 E CA -0.818 55.364 56.400 -0.362 0.000 0.782 33 E CB 1.674 31.258 29.700 -0.192 0.000 1.229 33 E HN 0.653 nan 8.360 nan 0.000 0.439 34 Q N 2.107 121.329 119.800 -0.963 0.000 2.268 34 Q HA 0.258 4.595 4.340 -0.004 0.000 0.266 34 Q C -0.979 174.789 176.000 -0.386 0.000 1.006 34 Q CA -0.579 54.855 55.803 -0.615 0.000 0.824 34 Q CB 1.032 29.377 28.738 -0.656 0.000 1.306 34 Q HN 0.668 nan 8.270 nan 0.000 0.424 35 N N 1.677 120.247 118.700 -0.216 0.000 2.710 35 N HA -0.259 4.478 4.740 -0.004 0.000 0.249 35 N C 0.242 175.678 175.510 -0.124 0.000 1.059 35 N CA 1.081 54.049 53.050 -0.136 0.000 0.720 35 N CB -1.065 37.363 38.487 -0.099 0.000 0.983 35 N HN 0.688 nan 8.380 nan 0.000 0.544 36 A N -0.544 122.192 122.820 -0.141 0.000 2.119 36 A HA -0.080 4.237 4.320 -0.004 0.000 0.217 36 A C 1.536 179.083 177.584 -0.061 0.000 1.153 36 A CA 1.129 53.101 52.037 -0.107 0.000 0.692 36 A CB 0.206 19.137 19.000 -0.116 0.000 0.799 36 A HN 0.272 nan 8.150 nan 0.000 0.458 37 D N -0.621 119.743 120.400 -0.060 0.000 2.398 37 D HA 0.159 4.797 4.640 -0.004 0.000 0.210 37 D C -0.041 176.231 176.300 -0.046 0.000 1.094 37 D CA 0.070 54.043 54.000 -0.044 0.000 0.839 37 D CB 0.489 41.261 40.800 -0.045 0.000 0.963 37 D HN 0.118 nan 8.370 nan 0.000 0.506 38 V N 2.105 121.989 119.914 -0.052 0.000 2.585 38 V HA -0.008 4.109 4.120 -0.004 0.000 0.296 38 V C 0.948 177.016 176.094 -0.044 0.000 1.035 38 V CA 0.062 62.329 62.300 -0.055 0.000 1.084 38 V CB 0.458 32.251 31.823 -0.050 0.000 0.953 38 V HN -0.080 nan 8.190 nan 0.000 0.483 39 R N 5.466 125.921 120.500 -0.075 0.000 2.347 39 R HA 0.526 4.863 4.340 -0.004 0.000 0.304 39 R C -0.069 176.215 176.300 -0.026 0.000 1.072 39 R CA -0.101 55.957 56.100 -0.070 0.000 0.980 39 R CB 0.645 30.786 30.300 -0.265 0.000 0.986 39 R HN 0.665 nan 8.270 nan 0.000 0.448 40 R N 0.692 121.214 120.500 0.038 0.000 2.817 40 R HA 0.152 4.490 4.340 -0.004 0.000 0.268 40 R C -1.222 175.122 176.300 0.073 0.000 1.027 40 R CA -1.145 54.978 56.100 0.038 0.000 0.928 40 R CB 1.231 31.548 30.300 0.027 0.000 1.228 40 R HN 0.466 nan 8.270 nan 0.000 0.469 41 D N 2.513 122.942 120.400 0.048 0.000 2.371 41 D HA 0.062 4.699 4.640 -0.004 0.000 0.256 41 D C -1.476 174.855 176.300 0.051 0.000 1.193 41 D CA -1.788 52.242 54.000 0.049 0.000 0.881 41 D CB 1.187 41.993 40.800 0.011 0.000 1.143 41 D HN 0.157 nan 8.370 nan 0.000 0.473 42 P HA 0.044 nan 4.420 nan 0.000 0.231 42 P C 0.555 177.902 177.300 0.078 0.000 1.168 42 P CA 0.794 63.950 63.100 0.092 0.000 0.779 42 P CB 0.125 31.913 31.700 0.147 0.000 0.844 43 A N 0.460 123.314 122.820 0.057 0.000 5.584 43 A HA -0.279 4.038 4.320 -0.004 0.000 0.303 43 A C 1.828 179.460 177.584 0.079 0.000 1.923 43 A CA 1.838 53.898 52.037 0.038 0.000 0.717 43 A CB -2.389 16.605 19.000 -0.010 0.000 1.281 43 A HN 0.196 nan 8.150 nan 0.000 0.379 44 S N 0.114 115.861 115.700 0.078 0.000 2.547 44 S HA 0.082 4.550 4.470 -0.004 0.000 0.235 44 S C 1.596 176.259 174.600 0.105 0.000 0.980 44 S CA 1.176 59.434 58.200 0.096 0.000 0.941 44 S CB -0.537 62.723 63.200 0.101 0.000 0.763 44 S HN 0.505 nan 8.310 nan 0.000 0.532 45 L N 1.038 122.325 121.223 0.107 0.000 2.265 45 L HA -0.118 4.219 4.340 -0.004 0.000 0.215 45 L C 2.443 179.388 176.870 0.124 0.000 1.117 45 L CA 0.924 55.830 54.840 0.109 0.000 0.782 45 L CB -1.327 40.797 42.059 0.108 0.000 0.914 45 L HN 0.290 nan 8.230 nan 0.000 0.441 46 T N -0.050 114.592 114.554 0.147 0.000 2.737 46 T HA -0.231 4.117 4.350 -0.004 0.000 0.269 46 T C 1.797 176.468 174.700 -0.049 0.000 1.040 46 T CA 1.409 63.569 62.100 0.100 0.000 1.142 46 T CB -0.143 68.809 68.868 0.141 0.000 0.861 46 T HN 0.380 nan 8.240 nan 0.000 0.456 47 K N 0.501 120.924 120.400 0.038 0.000 2.442 47 K HA 0.103 4.421 4.320 -0.004 0.000 0.198 47 K C 2.185 178.839 176.600 0.090 0.000 1.042 47 K CA 0.703 57.021 56.287 0.052 0.000 0.958 47 K CB -0.201 32.349 32.500 0.084 0.000 0.766 47 K HN 0.406 nan 8.250 nan 0.000 0.474 48 M N -0.089 119.564 119.600 0.087 0.000 2.117 48 M HA -0.180 4.297 4.480 -0.004 0.000 0.262 48 M C 2.309 178.664 176.300 0.091 0.000 1.065 48 M CA 1.471 56.838 55.300 0.110 0.000 1.114 48 M CB -0.195 32.439 32.600 0.057 0.000 1.361 48 M HN 0.160 nan 8.290 nan 0.000 0.408 49 M N 0.024 119.605 119.600 -0.032 0.000 2.288 49 M HA -0.062 4.416 4.480 -0.004 0.000 0.266 49 M C 1.894 178.202 176.300 0.013 0.000 1.072 49 M CA 1.754 57.004 55.300 -0.084 0.000 1.132 49 M CB -0.556 31.792 32.600 -0.419 0.000 1.386 49 M HN 0.090 nan 8.290 nan 0.000 0.432 50 T N -0.599 113.977 114.554 0.037 0.000 2.684 50 T HA -0.163 4.184 4.350 -0.004 0.000 0.267 50 T C 1.970 176.836 174.700 0.276 0.000 1.036 50 T CA 1.958 64.213 62.100 0.259 0.000 1.148 50 T CB -0.683 68.264 68.868 0.133 0.000 0.863 50 T HN 0.554 nan 8.240 nan 0.000 0.436 51 S N -0.048 115.767 115.700 0.192 0.000 2.370 51 S HA -0.164 4.303 4.470 -0.004 0.000 0.226 51 S C 1.857 176.559 174.600 0.171 0.000 1.033 51 S CA 1.225 59.536 58.200 0.184 0.000 1.011 51 S CB -0.607 62.742 63.200 0.249 0.000 0.852 51 S HN 0.609 nan 8.310 nan 0.000 0.457 52 Y N 1.676 121.995 120.300 0.032 0.000 2.145 52 Y HA -0.129 4.419 4.550 -0.004 0.000 0.286 52 Y C 2.210 178.009 175.900 -0.169 0.000 1.145 52 Y CA 1.933 59.987 58.100 -0.077 0.000 1.148 52 Y CB -0.413 37.962 38.460 -0.140 0.000 0.981 52 Y HN 0.141 nan 8.280 nan 0.000 0.507 53 V N 0.560 120.449 119.914 -0.043 0.000 2.261 53 V HA -0.347 3.771 4.120 -0.004 0.000 0.246 53 V C 2.314 178.388 176.094 -0.032 0.000 1.047 53 V CA 2.231 64.450 62.300 -0.134 0.000 1.015 53 V CB -0.701 30.948 31.823 -0.290 0.000 0.642 53 V HN 0.449 nan 8.190 nan 0.000 0.446 54 I N 0.839 121.505 120.570 0.160 0.000 2.208 54 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 54 I C 2.613 178.740 176.117 0.017 0.000 1.097 54 I CA 1.834 63.274 61.300 0.234 0.000 1.363 54 I CB -0.973 37.203 38.000 0.295 0.000 1.051 54 I HN 0.420 nan 8.210 nan 0.000 0.413 55 G N -0.122 108.637 108.800 -0.068 0.000 2.440 55 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.218 55 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.218 55 G C 1.588 176.340 174.900 -0.246 0.000 1.154 55 G CA 0.389 45.399 45.100 -0.150 0.000 0.767 55 G HN 0.307 nan 8.290 nan 0.000 0.552 56 Q N 0.367 119.956 119.800 -0.352 0.000 2.124 56 Q HA -0.017 4.320 4.340 -0.004 0.000 0.202 56 Q C 3.004 178.878 176.000 -0.209 0.000 0.977 56 Q CA 1.367 56.974 55.803 -0.327 0.000 0.850 56 Q CB -0.533 27.957 28.738 -0.414 0.000 0.901 56 Q HN 0.468 nan 8.270 nan 0.000 0.429 57 A N 0.682 123.384 122.820 -0.196 0.000 1.898 57 A HA -0.144 4.173 4.320 -0.004 0.000 0.216 57 A C 2.160 179.453 177.584 -0.485 0.000 1.181 57 A CA 1.410 53.292 52.037 -0.258 0.000 0.620 57 A CB -0.442 18.468 19.000 -0.149 0.000 0.819 57 A HN 0.292 nan 8.150 nan 0.000 0.442 58 M N -0.968 118.308 119.600 -0.540 0.000 2.200 58 M HA -0.089 4.389 4.480 -0.004 0.000 0.265 58 M C 2.237 178.377 176.300 -0.267 0.000 1.066 58 M CA 1.732 56.733 55.300 -0.498 0.000 1.127 58 M CB -0.289 32.100 32.600 -0.351 0.000 1.379 58 M HN 0.421 nan 8.290 nan 0.000 0.420 59 K N 0.919 121.195 120.400 -0.207 0.000 2.152 59 K HA -0.123 4.194 4.320 -0.004 0.000 0.206 59 K C 1.650 178.178 176.600 -0.121 0.000 1.048 59 K CA 1.476 57.679 56.287 -0.140 0.000 0.933 59 K CB -0.024 32.397 32.500 -0.132 0.000 0.721 59 K HN 0.307 nan 8.250 nan 0.000 0.447 60 A N 0.029 122.765 122.820 -0.141 0.000 2.238 60 A HA 0.187 4.505 4.320 -0.004 0.000 0.208 60 A C 1.227 178.749 177.584 -0.104 0.000 1.177 60 A CA 0.785 52.760 52.037 -0.103 0.000 0.804 60 A CB -0.331 18.616 19.000 -0.089 0.000 0.823 60 A HN 0.532 nan 8.150 nan 0.000 0.482 61 G N -0.320 108.397 108.800 -0.139 0.000 2.147 61 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.244 61 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.244 61 G C 0.908 175.745 174.900 -0.105 0.000 1.005 61 G CA 0.663 45.697 45.100 -0.110 0.000 0.713 61 G HN 0.353 nan 8.290 nan 0.000 0.515 62 K N -0.840 119.453 120.400 -0.178 0.000 2.148 62 K HA 0.167 4.484 4.320 -0.004 0.000 0.204 62 K C 0.981 177.624 176.600 0.070 0.000 1.050 62 K CA 1.696 57.935 56.287 -0.080 0.000 0.942 62 K CB -0.277 32.178 32.500 -0.075 0.000 0.724 62 K HN 1.008 nan 8.250 nan 0.000 0.446 63 F N -2.117 117.843 119.950 0.016 0.000 2.773 63 F HA 0.513 5.038 4.527 -0.004 0.000 0.314 63 F C -0.969 174.883 175.800 0.086 0.000 1.160 63 F CA -1.545 56.500 58.000 0.076 0.000 0.920 63 F CB 1.095 40.196 39.000 0.169 0.000 1.323 63 F HN -0.431 nan 8.300 nan 0.000 0.457 64 K N 0.540 121.153 120.400 0.355 0.000 2.295 64 K HA 0.296 4.613 4.320 -0.004 0.000 0.239 64 K C 0.467 177.211 176.600 0.239 0.000 0.991 64 K CA -0.444 55.962 56.287 0.197 0.000 0.845 64 K CB 2.332 34.908 32.500 0.126 0.000 1.197 64 K HN 0.860 nan 8.250 nan 0.000 0.441 65 E N -0.245 120.036 120.200 0.134 0.000 2.204 65 E HA -0.172 4.176 4.350 -0.004 0.000 0.195 65 E C 0.907 177.547 176.600 0.066 0.000 0.990 65 E CA 1.716 58.174 56.400 0.097 0.000 0.821 65 E CB -0.215 29.512 29.700 0.045 0.000 0.750 65 E HN 0.661 nan 8.360 nan 0.000 0.477 66 T N -1.484 113.110 114.554 0.068 0.000 3.088 66 T HA -0.008 4.340 4.350 -0.004 0.000 0.259 66 T C 0.311 175.037 174.700 0.044 0.000 1.122 66 T CA -0.054 62.074 62.100 0.047 0.000 1.095 66 T CB -0.173 68.721 68.868 0.044 0.000 0.930 66 T HN -0.048 nan 8.240 nan 0.000 0.508 67 D N 1.782 122.228 120.400 0.077 0.000 2.424 67 D HA 0.251 4.888 4.640 -0.004 0.000 0.244 67 D C -0.000 176.260 176.300 -0.067 0.000 1.134 67 D CA -0.070 53.973 54.000 0.072 0.000 0.881 67 D CB 0.773 41.710 40.800 0.228 0.000 1.191 67 D HN 0.340 nan 8.370 nan 0.000 0.445 68 L N 1.835 123.016 121.223 -0.070 0.000 2.305 68 L HA 0.289 4.627 4.340 -0.004 0.000 0.281 68 L C -0.120 176.574 176.870 -0.294 0.000 1.085 68 L CA -0.796 53.958 54.840 -0.143 0.000 0.813 68 L CB 1.173 43.197 42.059 -0.058 0.000 1.157 68 L HN -0.012 nan 8.230 nan 0.000 0.436 69 V N 2.067 121.729 119.914 -0.420 0.000 2.398 69 V HA 0.283 4.401 4.120 -0.004 0.000 0.286 69 V C 0.253 176.211 176.094 -0.227 0.000 1.026 69 V CA -0.565 61.408 62.300 -0.545 0.000 0.868 69 V CB 1.672 33.039 31.823 -0.760 0.000 0.982 69 V HN 0.745 nan 8.190 nan 0.000 0.443 70 T N 6.219 120.702 114.554 -0.117 0.000 2.817 70 T HA 0.463 4.810 4.350 -0.004 0.000 0.293 70 T C 0.012 174.691 174.700 -0.036 0.000 0.964 70 T CA -0.297 61.774 62.100 -0.049 0.000 1.085 70 T CB 0.610 69.472 68.868 -0.010 0.000 0.921 70 T HN 0.282 nan 8.240 nan 0.000 0.502 71 I N 3.360 123.914 120.570 -0.026 0.000 2.416 71 I HA 0.372 4.540 4.170 -0.004 0.000 0.288 71 I C 1.111 177.237 176.117 0.014 0.000 1.051 71 I CA -0.258 61.039 61.300 -0.004 0.000 1.375 71 I CB 0.381 38.387 38.000 0.010 0.000 1.407 71 I HN 0.714 nan 8.210 nan 0.000 0.516 72 G N 4.221 113.046 108.800 0.042 0.000 2.552 72 G HA2 0.235 4.192 3.960 -0.004 0.000 0.318 72 G HA3 0.235 4.192 3.960 -0.004 0.000 0.318 72 G C 0.627 175.598 174.900 0.117 0.000 1.240 72 G CA -0.451 44.684 45.100 0.058 0.000 1.002 72 G HN 0.555 nan 8.290 nan 0.000 0.493 73 N N 0.347 119.128 118.700 0.135 0.000 2.205 73 N HA -0.120 4.618 4.740 -0.004 0.000 0.186 73 N C 1.816 177.500 175.510 0.291 0.000 1.015 73 N CA 1.550 54.754 53.050 0.258 0.000 0.862 73 N CB 0.028 38.653 38.487 0.231 0.000 0.986 73 N HN 0.657 nan 8.380 nan 0.000 0.429 74 D N -0.435 120.079 120.400 0.190 0.000 2.264 74 D HA -0.052 4.585 4.640 -0.004 0.000 0.208 74 D C 0.927 177.383 176.300 0.259 0.000 0.966 74 D CA 0.876 54.981 54.000 0.174 0.000 0.864 74 D CB -0.304 40.562 40.800 0.109 0.000 0.933 74 D HN 0.214 nan 8.370 nan 0.000 0.499 75 A N -0.797 122.175 122.820 0.253 0.000 2.465 75 A HA 0.185 4.503 4.320 -0.004 0.000 0.255 75 A C -0.042 177.700 177.584 0.263 0.000 1.274 75 A CA -0.640 51.538 52.037 0.234 0.000 0.920 75 A CB -0.697 18.360 19.000 0.095 0.000 1.033 75 A HN 0.267 nan 8.150 nan 0.000 0.516 76 W N 1.308 122.685 121.300 0.129 0.000 2.605 76 W HA 0.453 5.111 4.660 -0.004 0.000 0.327 76 W C 0.856 177.467 176.519 0.152 0.000 1.332 76 W CA -1.001 56.407 57.345 0.105 0.000 1.403 76 W CB 0.059 29.578 29.460 0.099 0.000 1.452 76 W HN 0.263 nan 8.180 nan 0.000 0.503 77 A N 3.989 126.926 122.820 0.194 0.000 1.883 77 A HA -0.222 4.095 4.320 -0.004 0.000 0.217 77 A C 1.974 179.519 177.584 -0.065 0.000 1.186 77 A CA 2.510 54.475 52.037 -0.120 0.000 0.624 77 A CB -0.994 17.778 19.000 -0.379 0.000 0.822 77 A HN 0.728 nan 8.150 nan 0.000 0.444 78 T N -3.859 110.612 114.554 -0.139 0.000 3.188 78 T HA 0.357 4.705 4.350 -0.004 0.000 0.250 78 T C 1.125 175.337 174.700 -0.813 0.000 1.077 78 T CA 0.783 62.750 62.100 -0.222 0.000 0.967 78 T CB 0.306 69.242 68.868 0.114 0.000 1.006 78 T HN 0.374 nan 8.240 nan 0.000 0.552 79 G N 1.059 108.929 108.800 -1.551 0.000 3.233 79 G HA2 0.229 4.187 3.960 -0.004 0.000 0.234 79 G HA3 0.229 4.187 3.960 -0.004 0.000 0.234 79 G C 0.198 174.706 174.900 -0.653 0.000 1.137 79 G CA -0.585 43.472 45.100 -1.738 0.000 0.763 79 G HN 0.479 nan 8.290 nan 0.000 0.549 80 N N 0.605 119.079 118.700 -0.375 0.000 2.640 80 N HA 0.187 4.924 4.740 -0.004 0.000 0.262 80 N C -2.532 172.812 175.510 -0.277 0.000 1.174 80 N CA -0.892 51.977 53.050 -0.302 0.000 0.791 80 N CB 2.572 40.824 38.487 -0.392 0.000 1.279 80 N HN -0.157 nan 8.380 nan 0.000 0.535 81 P HA -0.114 nan 4.420 nan 0.000 0.226 81 P C 1.592 178.791 177.300 -0.167 0.000 1.146 81 P CA 0.397 63.410 63.100 -0.145 0.000 0.773 81 P CB 0.567 32.199 31.700 -0.113 0.000 0.772 82 V N -1.162 118.577 119.914 -0.292 0.000 2.546 82 V HA -0.235 3.883 4.120 -0.004 0.000 0.254 82 V C 1.631 177.566 176.094 -0.266 0.000 1.076 82 V CA 1.713 63.821 62.300 -0.320 0.000 1.087 82 V CB -1.104 30.451 31.823 -0.446 0.000 0.674 82 V HN 0.063 nan 8.190 nan 0.000 0.470 83 F N 0.002 119.857 119.950 -0.159 0.000 2.748 83 F HA 0.152 4.676 4.527 -0.004 0.000 0.299 83 F C 1.394 177.113 175.800 -0.136 0.000 1.154 83 F CA 0.079 57.970 58.000 -0.181 0.000 1.446 83 F CB -0.027 38.849 39.000 -0.207 0.000 1.112 83 F HN 0.039 nan 8.300 nan 0.000 0.584 84 K N 0.978 121.407 120.400 0.048 0.000 2.491 84 K HA 0.100 4.417 4.320 -0.004 0.000 0.279 84 K C 1.186 177.805 176.600 0.031 0.000 1.026 84 K CA 0.953 57.259 56.287 0.031 0.000 1.070 84 K CB 0.117 32.619 32.500 0.003 0.000 0.887 84 K HN 0.369 nan 8.250 nan 0.000 0.481 85 G N 2.391 111.217 108.800 0.045 0.000 2.184 85 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.264 85 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.264 85 G C -0.011 174.917 174.900 0.047 0.000 0.975 85 G CA 0.562 45.692 45.100 0.050 0.000 0.642 85 G HN 0.880 nan 8.290 nan 0.000 0.536 86 S N -0.967 114.750 115.700 0.028 0.000 2.722 86 S HA 0.773 5.241 4.470 -0.004 0.000 0.292 86 S C 0.334 174.920 174.600 -0.022 0.000 1.135 86 S CA 0.514 58.721 58.200 0.012 0.000 1.003 86 S CB 1.968 65.172 63.200 0.006 0.000 1.067 86 S HN 1.294 nan 8.310 nan 0.000 0.546 87 S N 0.383 116.071 115.700 -0.020 0.000 2.531 87 S HA 0.544 5.012 4.470 -0.004 0.000 0.279 87 S C -0.731 173.777 174.600 -0.154 0.000 1.305 87 S CA -0.567 57.615 58.200 -0.030 0.000 1.058 87 S CB -1.034 62.179 63.200 0.021 0.000 0.899 87 S HN 0.569 nan 8.310 nan 0.000 0.493 88 L N 4.964 126.065 121.223 -0.203 0.000 2.466 88 L HA 0.399 4.737 4.340 -0.004 0.000 0.258 88 L C 0.723 177.460 176.870 -0.222 0.000 0.973 88 L CA -0.593 53.994 54.840 -0.422 0.000 0.826 88 L CB 1.887 43.402 42.059 -0.907 0.000 1.372 88 L HN 0.647 nan 8.230 nan 0.000 0.409 89 M N 1.226 120.711 119.600 -0.192 0.000 2.506 89 M HA 0.148 4.625 4.480 -0.004 0.000 0.260 89 M C -0.293 176.179 176.300 0.287 0.000 1.104 89 M CA 0.755 56.071 55.300 0.028 0.000 1.112 89 M CB 0.131 32.606 32.600 -0.208 0.000 1.401 89 M HN 0.535 nan 8.290 nan 0.000 0.473 90 F N 0.248 120.228 119.950 0.050 0.000 3.030 90 F HA -0.201 4.323 4.527 -0.004 0.000 0.309 90 F C -0.200 175.705 175.800 0.175 0.000 0.941 90 F CA -0.227 57.836 58.000 0.105 0.000 1.082 90 F CB -2.160 36.906 39.000 0.109 0.000 1.113 90 F HN 0.050 nan 8.300 nan 0.000 0.716 91 L N 0.894 122.225 121.223 0.180 0.000 2.461 91 L HA 0.287 4.624 4.340 -0.004 0.000 0.272 91 L C 0.574 177.583 176.870 0.232 0.000 1.197 91 L CA 0.317 55.268 54.840 0.185 0.000 0.836 91 L CB 0.715 42.806 42.059 0.053 0.000 1.105 91 L HN 0.156 nan 8.230 nan 0.000 0.477 92 K N 2.549 123.042 120.400 0.156 0.000 2.426 92 K HA 0.469 4.786 4.320 -0.004 0.000 0.251 92 K C -2.578 173.978 176.600 -0.074 0.000 0.941 92 K CA -2.017 54.285 56.287 0.026 0.000 0.808 92 K CB 1.923 34.407 32.500 -0.027 0.000 1.265 92 K HN 0.201 nan 8.250 nan 0.000 0.432 93 P HA -0.061 nan 4.420 nan 0.000 0.265 93 P C 0.636 177.863 177.300 -0.121 0.000 1.187 93 P CA 0.994 64.003 63.100 -0.152 0.000 0.766 93 P CB 0.453 32.002 31.700 -0.251 0.000 0.820 94 G N 1.483 110.243 108.800 -0.066 0.000 2.225 94 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.254 94 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.254 94 G C 0.316 175.196 174.900 -0.033 0.000 0.988 94 G CA -0.144 44.925 45.100 -0.051 0.000 0.625 94 G HN 0.458 nan 8.290 nan 0.000 0.527 95 M N 0.662 120.250 119.600 -0.019 0.000 2.252 95 M HA 0.263 4.740 4.480 -0.004 0.000 0.333 95 M C 0.600 176.900 176.300 -0.000 0.000 1.111 95 M CA 0.975 56.280 55.300 0.009 0.000 1.140 95 M CB 0.395 33.031 32.600 0.060 0.000 1.538 95 M HN 0.270 nan 8.290 nan 0.000 0.448 96 Q N 2.335 122.137 119.800 0.003 0.000 2.363 96 Q HA 0.486 4.823 4.340 -0.004 0.000 0.265 96 Q C -1.470 174.530 176.000 -0.001 0.000 1.032 96 Q CA -0.531 55.261 55.803 -0.018 0.000 0.746 96 Q CB 1.869 30.596 28.738 -0.019 0.000 1.237 96 Q HN 0.446 nan 8.270 nan 0.000 0.475 97 V N 3.874 123.771 119.914 -0.028 0.000 2.495 97 V HA 0.414 4.532 4.120 -0.004 0.000 0.298 97 V C -2.288 173.759 176.094 -0.078 0.000 1.031 97 V CA -2.380 59.925 62.300 0.009 0.000 0.871 97 V CB 1.718 33.552 31.823 0.019 0.000 0.988 97 V HN 0.593 nan 8.190 nan 0.000 0.432 98 P HA 0.117 nan 4.420 nan 0.000 0.268 98 P C 1.128 178.362 177.300 -0.111 0.000 1.205 98 P CA 0.062 63.125 63.100 -0.062 0.000 0.771 98 P CB 0.770 32.471 31.700 0.003 0.000 0.858 99 V N 2.507 122.331 119.914 -0.151 0.000 2.277 99 V HA -0.344 3.774 4.120 -0.004 0.000 0.253 99 V C 2.395 178.450 176.094 -0.066 0.000 1.067 99 V CA 2.934 65.159 62.300 -0.124 0.000 1.047 99 V CB -1.650 30.180 31.823 0.012 0.000 0.649 99 V HN 0.761 nan 8.190 nan 0.000 0.447 100 S N -0.400 115.282 115.700 -0.030 0.000 2.387 100 S HA -0.362 4.106 4.470 -0.004 0.000 0.230 100 S C 1.870 176.423 174.600 -0.078 0.000 1.035 100 S CA 2.105 60.281 58.200 -0.040 0.000 1.014 100 S CB -0.529 62.669 63.200 -0.004 0.000 0.836 100 S HN 0.747 nan 8.310 nan 0.000 0.466 101 Q N 0.589 120.367 119.800 -0.036 0.000 2.096 101 Q HA 0.199 4.537 4.340 -0.004 0.000 0.197 101 Q C 2.396 178.290 176.000 -0.177 0.000 0.964 101 Q CA 1.092 56.899 55.803 0.006 0.000 0.838 101 Q CB -0.301 28.538 28.738 0.168 0.000 0.906 101 Q HN 0.545 nan 8.270 nan 0.000 0.444 102 L N 0.970 122.076 121.223 -0.196 0.000 2.056 102 L HA -0.168 4.169 4.340 -0.004 0.000 0.207 102 L C 2.507 179.231 176.870 -0.243 0.000 1.078 102 L CA 1.011 55.706 54.840 -0.242 0.000 0.749 102 L CB -0.612 41.313 42.059 -0.224 0.000 0.901 102 L HN 0.345 nan 8.230 nan 0.000 0.433 103 I N -2.483 117.962 120.570 -0.209 0.000 2.493 103 I HA -0.218 3.950 4.170 -0.004 0.000 0.254 103 I C 2.515 178.429 176.117 -0.338 0.000 1.160 103 I CA 1.187 62.364 61.300 -0.205 0.000 1.445 103 I CB -0.384 37.544 38.000 -0.122 0.000 1.086 103 I HN 0.139 nan 8.210 nan 0.000 0.433 104 R N 1.565 121.770 120.500 -0.492 0.000 2.090 104 R HA 0.037 4.375 4.340 -0.004 0.000 0.228 104 R C 2.539 178.306 176.300 -0.889 0.000 1.110 104 R CA 1.223 56.835 56.100 -0.814 0.000 0.973 104 R CB -0.597 28.981 30.300 -1.203 0.000 0.869 104 R HN 0.567 nan 8.270 nan 0.000 0.440 105 G N 1.421 109.814 108.800 -0.678 0.000 2.469 105 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.219 105 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.219 105 G C 1.415 176.202 174.900 -0.189 0.000 1.150 105 G CA 0.822 45.757 45.100 -0.275 0.000 0.763 105 G HN 0.163 nan 8.290 nan 0.000 0.561 106 I N 0.723 121.172 120.570 -0.203 0.000 2.193 106 I HA -0.114 4.054 4.170 -0.004 0.000 0.240 106 I C 2.514 178.579 176.117 -0.087 0.000 1.084 106 I CA 0.961 62.191 61.300 -0.116 0.000 1.365 106 I CB -0.242 37.700 38.000 -0.097 0.000 1.064 106 I HN 0.052 nan 8.210 nan 0.000 0.410 107 N N 0.681 119.270 118.700 -0.186 0.000 2.171 107 N HA -0.083 4.655 4.740 -0.004 0.000 0.184 107 N C 1.721 177.185 175.510 -0.077 0.000 1.021 107 N CA 1.300 54.228 53.050 -0.204 0.000 0.854 107 N CB -0.246 37.869 38.487 -0.619 0.000 0.994 107 N HN 0.166 nan 8.380 nan 0.000 0.426 108 L N 0.259 121.397 121.223 -0.141 0.000 2.221 108 L HA 0.135 4.473 4.340 -0.004 0.000 0.202 108 L C 2.128 179.046 176.870 0.081 0.000 1.074 108 L CA 1.111 55.941 54.840 -0.017 0.000 0.795 108 L CB -0.337 41.689 42.059 -0.055 0.000 0.960 108 L HN 0.136 nan 8.230 nan 0.000 0.458 109 Q N -1.075 118.763 119.800 0.064 0.000 2.352 109 Q HA 0.076 4.414 4.340 -0.004 0.000 0.212 109 Q C 0.269 176.312 176.000 0.072 0.000 0.888 109 Q CA 0.266 56.139 55.803 0.116 0.000 0.934 109 Q CB 0.632 29.479 28.738 0.181 0.000 1.093 109 Q HN 0.304 nan 8.270 nan 0.000 0.523 110 S N 0.349 116.077 115.700 0.046 0.000 3.559 110 S HA -0.177 4.290 4.470 -0.004 0.000 0.369 110 S C 0.195 174.793 174.600 -0.003 0.000 0.987 110 S CA 0.339 58.563 58.200 0.039 0.000 1.187 110 S CB -1.538 61.708 63.200 0.077 0.000 0.914 110 S HN 0.664 nan 8.310 nan 0.000 0.480 111 G N 1.195 109.968 108.800 -0.045 0.000 2.346 111 G HA2 0.220 4.178 3.960 -0.004 0.000 0.275 111 G HA3 0.220 4.178 3.960 -0.004 0.000 0.275 111 G C 0.827 175.641 174.900 -0.144 0.000 1.190 111 G CA -0.448 44.582 45.100 -0.116 0.000 1.015 111 G HN 0.504 nan 8.290 nan 0.000 0.441 112 N N 2.349 120.927 118.700 -0.204 0.000 2.216 112 N HA -0.122 4.616 4.740 -0.004 0.000 0.183 112 N C 1.813 177.190 175.510 -0.221 0.000 1.017 112 N CA 1.436 54.403 53.050 -0.139 0.000 0.861 112 N CB 0.104 38.508 38.487 -0.137 0.000 0.986 112 N HN 0.725 nan 8.380 nan 0.000 0.428 113 D N 1.381 121.406 120.400 -0.625 0.000 2.117 113 D HA -0.100 4.538 4.640 -0.004 0.000 0.197 113 D C 1.764 177.938 176.300 -0.211 0.000 0.987 113 D CA 1.204 54.890 54.000 -0.523 0.000 0.829 113 D CB -0.688 39.738 40.800 -0.624 0.000 0.961 113 D HN 0.138 nan 8.370 nan 0.000 0.460 114 A N 0.447 123.137 122.820 -0.216 0.000 1.940 114 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 114 A C 2.565 180.061 177.584 -0.147 0.000 1.176 114 A CA 1.650 53.577 52.037 -0.183 0.000 0.631 114 A CB -1.157 17.723 19.000 -0.200 0.000 0.814 114 A HN 0.473 nan 8.150 nan 0.000 0.446 115 C N -1.303 117.931 119.300 -0.109 0.000 2.413 115 C HA -0.080 4.378 4.460 -0.004 0.000 0.276 115 C C 2.735 177.613 174.990 -0.187 0.000 1.236 115 C CA 1.085 60.024 59.018 -0.132 0.000 1.735 115 C CB -1.337 26.377 27.740 -0.043 0.000 2.031 115 C HN 0.478 nan 8.230 nan 0.000 0.474 116 V N 1.533 121.415 119.914 -0.054 0.000 2.295 116 V HA -0.223 3.894 4.120 -0.004 0.000 0.246 116 V C 2.738 178.784 176.094 -0.079 0.000 1.049 116 V CA 2.272 64.548 62.300 -0.040 0.000 1.024 116 V CB -1.387 30.522 31.823 0.143 0.000 0.648 116 V HN 0.605 nan 8.190 nan 0.000 0.447 117 A N -0.494 122.283 122.820 -0.071 0.000 1.908 117 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 117 A C 2.221 179.746 177.584 -0.097 0.000 1.181 117 A CA 2.130 54.122 52.037 -0.076 0.000 0.627 117 A CB -0.472 18.465 19.000 -0.104 0.000 0.818 117 A HN 0.409 nan 8.150 nan 0.000 0.445 118 M N -0.598 118.913 119.600 -0.148 0.000 2.254 118 M HA -0.019 4.459 4.480 -0.004 0.000 0.265 118 M C 2.471 178.684 176.300 -0.145 0.000 1.066 118 M CA 1.304 56.531 55.300 -0.123 0.000 1.123 118 M CB -1.487 31.041 32.600 -0.121 0.000 1.388 118 M HN 0.496 nan 8.290 nan 0.000 0.425 119 A N 0.534 123.129 122.820 -0.375 0.000 1.877 119 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 119 A C 1.883 179.423 177.584 -0.073 0.000 1.186 119 A CA 1.968 53.681 52.037 -0.540 0.000 0.620 119 A CB -0.706 17.862 19.000 -0.719 0.000 0.822 119 A HN 0.366 nan 8.150 nan 0.000 0.443 120 D N -1.187 119.190 120.400 -0.038 0.000 2.117 120 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 120 D C 1.593 177.937 176.300 0.074 0.000 0.987 120 D CA 1.087 55.108 54.000 0.035 0.000 0.829 120 D CB -0.445 40.377 40.800 0.037 0.000 0.961 120 D HN 0.417 nan 8.370 nan 0.000 0.460 121 F N 1.486 121.371 119.950 -0.109 0.000 2.102 121 F HA -0.136 4.388 4.527 -0.004 0.000 0.298 121 F C 2.188 177.905 175.800 -0.138 0.000 1.105 121 F CA 1.589 59.489 58.000 -0.168 0.000 1.239 121 F CB -0.301 38.520 39.000 -0.299 0.000 0.991 121 F HN -0.052 nan 8.300 nan 0.000 0.474 122 A N -0.871 121.935 122.820 -0.022 0.000 1.975 122 A HA 0.376 4.693 4.320 -0.004 0.000 0.215 122 A C 1.892 179.565 177.584 0.147 0.000 1.170 122 A CA 1.218 53.319 52.037 0.107 0.000 0.656 122 A CB -0.884 18.390 19.000 0.457 0.000 0.821 122 A HN 0.448 nan 8.150 nan 0.000 0.449 123 A N -3.189 119.735 122.820 0.174 0.000 2.600 123 A HA 0.487 4.805 4.320 -0.004 0.000 0.252 123 A C 1.587 179.226 177.584 0.093 0.000 1.200 123 A CA 0.891 53.022 52.037 0.157 0.000 0.981 123 A CB -0.212 18.947 19.000 0.264 0.000 1.207 123 A HN 1.796 nan 8.150 nan 0.000 0.577 124 G N 0.040 108.875 108.800 0.059 0.000 2.417 124 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.233 124 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.233 124 G C 0.554 175.482 174.900 0.047 0.000 1.103 124 G CA 0.818 45.940 45.100 0.037 0.000 0.647 124 G HN 2.133 nan 8.290 nan 0.000 0.512 125 S N -1.159 114.581 115.700 0.066 0.000 2.607 125 S HA 0.673 5.140 4.470 -0.004 0.000 0.273 125 S C 0.499 175.145 174.600 0.077 0.000 1.148 125 S CA 0.402 58.637 58.200 0.057 0.000 0.833 125 S CB 1.793 65.022 63.200 0.048 0.000 1.130 125 S HN 0.291 nan 8.310 nan 0.000 0.470 126 Q N 0.425 120.249 119.800 0.040 0.000 2.084 126 Q HA -0.136 4.201 4.340 -0.004 0.000 0.202 126 Q C 0.831 176.881 176.000 0.083 0.000 0.978 126 Q CA 2.034 57.855 55.803 0.029 0.000 0.844 126 Q CB -0.277 28.444 28.738 -0.028 0.000 0.898 126 Q HN 0.711 nan 8.270 nan 0.000 0.426 127 D N 0.319 120.756 120.400 0.061 0.000 2.123 127 D HA -0.145 4.493 4.640 -0.004 0.000 0.196 127 D C 1.743 178.091 176.300 0.080 0.000 0.992 127 D CA 1.415 55.452 54.000 0.062 0.000 0.833 127 D CB -0.198 40.629 40.800 0.044 0.000 0.954 127 D HN 0.281 nan 8.370 nan 0.000 0.455 128 A N 0.020 122.893 122.820 0.089 0.000 1.930 128 A HA -0.132 4.185 4.320 -0.004 0.000 0.217 128 A C 2.119 179.768 177.584 0.108 0.000 1.175 128 A CA 0.794 52.878 52.037 0.079 0.000 0.627 128 A CB -0.935 18.108 19.000 0.070 0.000 0.815 128 A HN 0.243 nan 8.150 nan 0.000 0.443 129 F N 0.593 120.548 119.950 0.008 0.000 2.134 129 F HA -0.158 4.367 4.527 -0.004 0.000 0.299 129 F C 2.255 178.060 175.800 0.008 0.000 1.097 129 F CA 1.920 59.929 58.000 0.015 0.000 1.264 129 F CB -0.090 38.913 39.000 0.004 0.000 1.001 129 F HN 0.038 nan 8.300 nan 0.000 0.479 130 V N 0.342 120.396 119.914 0.232 0.000 2.392 130 V HA -0.280 3.838 4.120 -0.004 0.000 0.249 130 V C 2.762 178.878 176.094 0.036 0.000 1.059 130 V CA 1.863 64.233 62.300 0.116 0.000 1.051 130 V CB -1.716 30.158 31.823 0.085 0.000 0.658 130 V HN 0.563 nan 8.190 nan 0.000 0.455 131 G N 0.027 108.843 108.800 0.026 0.000 2.476 131 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.218 131 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.218 131 G C 1.574 176.444 174.900 -0.050 0.000 1.164 131 G CA 1.272 46.371 45.100 -0.001 0.000 0.768 131 G HN 0.483 nan 8.290 nan 0.000 0.560 132 L N -0.365 120.792 121.223 -0.111 0.000 2.056 132 L HA -0.036 4.301 4.340 -0.004 0.000 0.207 132 L C 3.125 179.955 176.870 -0.066 0.000 1.078 132 L CA 0.987 55.724 54.840 -0.171 0.000 0.749 132 L CB -0.373 41.536 42.059 -0.250 0.000 0.901 132 L HN 0.244 nan 8.230 nan 0.000 0.433 133 M N -0.330 119.224 119.600 -0.078 0.000 2.082 133 M HA -0.241 4.237 4.480 -0.004 0.000 0.258 133 M C 1.941 178.359 176.300 0.197 0.000 1.069 133 M CA 1.775 57.106 55.300 0.052 0.000 1.102 133 M CB -0.546 32.019 32.600 -0.058 0.000 1.336 133 M HN 0.272 nan 8.290 nan 0.000 0.404 134 N N -0.146 118.637 118.700 0.138 0.000 2.331 134 N HA -0.037 4.701 4.740 -0.004 0.000 0.180 134 N C 1.760 177.306 175.510 0.060 0.000 1.019 134 N CA 1.113 54.240 53.050 0.128 0.000 0.881 134 N CB -0.235 38.307 38.487 0.091 0.000 0.972 134 N HN 0.248 nan 8.380 nan 0.000 0.435 135 S N 0.243 115.929 115.700 -0.024 0.000 2.368 135 S HA -0.078 4.390 4.470 -0.004 0.000 0.225 135 S C 1.721 176.245 174.600 -0.127 0.000 1.030 135 S CA 0.852 58.977 58.200 -0.125 0.000 0.999 135 S CB -0.367 62.680 63.200 -0.254 0.000 0.844 135 S HN 0.438 nan 8.310 nan 0.000 0.459 136 Y N 1.005 121.336 120.300 0.050 0.000 2.314 136 Y HA -0.070 4.477 4.550 -0.004 0.000 0.293 136 Y C 2.437 178.357 175.900 0.033 0.000 1.129 136 Y CA 0.320 58.462 58.100 0.070 0.000 1.201 136 Y CB -0.399 38.145 38.460 0.140 0.000 0.999 136 Y HN 0.038 nan 8.280 nan 0.000 0.541 137 V N 0.646 120.676 119.914 0.193 0.000 2.282 137 V HA -0.361 3.757 4.120 -0.004 0.000 0.249 137 V C 1.869 178.003 176.094 0.067 0.000 1.057 137 V CA 2.157 64.526 62.300 0.115 0.000 1.032 137 V CB -0.537 31.338 31.823 0.087 0.000 0.645 137 V HN 0.505 nan 8.190 nan 0.000 0.447 138 N N 0.416 119.148 118.700 0.053 0.000 2.142 138 N HA -0.096 4.642 4.740 -0.004 0.000 0.186 138 N C 1.864 177.394 175.510 0.033 0.000 1.023 138 N CA 1.655 54.723 53.050 0.029 0.000 0.852 138 N CB -0.546 37.947 38.487 0.010 0.000 0.998 138 N HN 0.499 nan 8.380 nan 0.000 0.424 139 A N 0.935 123.785 122.820 0.051 0.000 1.969 139 A HA -0.003 4.315 4.320 -0.004 0.000 0.218 139 A C 2.140 179.772 177.584 0.079 0.000 1.169 139 A CA 0.842 52.922 52.037 0.072 0.000 0.635 139 A CB -0.546 18.528 19.000 0.123 0.000 0.810 139 A HN 0.230 nan 8.150 nan 0.000 0.445 140 L N -1.103 120.165 121.223 0.076 0.000 2.599 140 L HA 0.182 4.520 4.340 -0.004 0.000 0.230 140 L C 1.585 178.463 176.870 0.014 0.000 1.141 140 L CA 0.456 55.314 54.840 0.031 0.000 0.877 140 L CB -0.282 41.767 42.059 -0.017 0.000 1.009 140 L HN 0.559 nan 8.230 nan 0.000 0.447 141 G N 0.928 109.740 108.800 0.020 0.000 2.176 141 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.252 141 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.252 141 G C 0.159 175.063 174.900 0.007 0.000 1.024 141 G CA -0.191 44.915 45.100 0.011 0.000 0.755 141 G HN 0.254 nan 8.290 nan 0.000 0.507 142 L N -0.613 120.615 121.223 0.009 0.000 2.360 142 L HA 0.336 4.674 4.340 -0.004 0.000 0.276 142 L C 1.571 178.449 176.870 0.014 0.000 1.121 142 L CA -0.196 54.648 54.840 0.006 0.000 0.845 142 L CB 0.877 42.937 42.059 0.002 0.000 1.143 142 L HN 0.108 nan 8.230 nan 0.000 0.452 143 K N 1.605 122.015 120.400 0.017 0.000 2.361 143 K HA 0.139 4.457 4.320 -0.004 0.000 0.194 143 K C 0.236 176.871 176.600 0.058 0.000 1.032 143 K CA 0.269 56.571 56.287 0.025 0.000 1.048 143 K CB 0.394 32.898 32.500 0.008 0.000 0.842 143 K HN 0.535 nan 8.250 nan 0.000 0.526 144 N N 1.120 119.867 118.700 0.078 0.000 2.571 144 N HA 0.098 4.836 4.740 -0.004 0.000 0.298 144 N C -1.196 174.470 175.510 0.260 0.000 1.671 144 N CA 0.105 53.249 53.050 0.157 0.000 0.900 144 N CB 1.765 40.286 38.487 0.056 0.000 1.365 144 N HN -0.105 nan 8.380 nan 0.000 0.493 145 T N -0.116 114.506 114.554 0.114 0.000 2.916 145 T HA 0.340 4.688 4.350 -0.004 0.000 0.298 145 T C -1.451 172.911 174.700 -0.564 0.000 1.031 145 T CA -0.357 61.585 62.100 -0.262 0.000 0.993 145 T CB 2.324 71.030 68.868 -0.269 0.000 1.045 145 T HN 0.293 nan 8.240 nan 0.000 0.454 146 H N 1.295 119.621 119.070 -1.240 0.000 3.086 146 H HA 0.587 5.141 4.556 -0.003 0.000 0.353 146 H C -1.968 172.778 175.328 -0.970 0.000 1.134 146 H CA -0.718 54.721 56.048 -1.015 0.000 1.248 146 H CB 0.779 29.971 29.762 -0.949 0.000 1.878 146 H HN 0.525 nan 8.280 nan 0.000 0.527 147 F N 2.870 122.335 119.950 -0.809 0.000 2.492 147 F HA 0.352 4.877 4.527 -0.003 0.000 0.327 147 F C 1.149 176.590 175.800 -0.598 0.000 1.079 147 F CA -0.347 57.342 58.000 -0.518 0.000 0.967 147 F CB 2.264 41.112 39.000 -0.253 0.000 1.169 147 F HN 0.602 nan 8.300 nan 0.000 0.472 148 Q N -0.169 119.591 119.800 -0.068 0.000 2.342 148 Q HA 0.146 4.484 4.340 -0.004 0.000 0.261 148 Q C -0.009 175.998 176.000 0.012 0.000 0.841 148 Q CA 0.230 56.017 55.803 -0.027 0.000 0.969 148 Q CB 1.499 30.255 28.738 0.029 0.000 1.136 148 Q HN 0.807 nan 8.270 nan 0.000 0.528 149 T N -2.776 111.789 114.554 0.017 0.000 2.901 149 T HA 0.332 4.680 4.350 -0.004 0.000 0.293 149 T C 0.866 175.473 174.700 -0.155 0.000 1.084 149 T CA -0.427 61.620 62.100 -0.088 0.000 1.008 149 T CB 1.644 70.467 68.868 -0.074 0.000 1.170 149 T HN -0.056 nan 8.240 nan 0.000 0.509 150 V N -0.233 119.464 119.914 -0.362 0.000 3.217 150 V HA 0.083 4.200 4.120 -0.004 0.000 0.264 150 V C 1.441 177.401 176.094 -0.223 0.000 1.135 150 V CA 1.792 63.924 62.300 -0.279 0.000 1.142 150 V CB -1.708 29.872 31.823 -0.405 0.000 0.754 150 V HN 1.076 nan 8.190 nan 0.000 0.484 151 H N -1.117 117.955 119.070 0.003 0.000 3.255 151 H HA 0.595 5.148 4.556 -0.004 0.000 0.256 151 H C 1.661 177.013 175.328 0.040 0.000 1.049 151 H CA -0.277 55.782 56.048 0.019 0.000 1.202 151 H CB 0.159 29.953 29.762 0.055 0.000 1.497 151 H HN 0.535 nan 8.280 nan 0.000 0.503 152 G N 0.665 109.659 108.800 0.324 0.000 2.175 152 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.244 152 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.244 152 G C -0.011 175.018 174.900 0.215 0.000 0.982 152 G CA 0.186 45.425 45.100 0.233 0.000 0.641 152 G HN 0.354 nan 8.290 nan 0.000 0.527 153 L N 0.173 121.574 121.223 0.297 0.000 2.418 153 L HA 0.520 4.857 4.340 -0.004 0.000 0.265 153 L C 1.115 178.065 176.870 0.132 0.000 1.143 153 L CA 0.356 55.240 54.840 0.073 0.000 0.809 153 L CB 0.748 42.668 42.059 -0.231 0.000 1.124 153 L HN 0.232 nan 8.230 nan 0.000 0.456 154 D N 1.687 122.115 120.400 0.047 0.000 2.699 154 D HA -0.188 4.449 4.640 -0.004 0.000 0.239 154 D C -0.389 175.954 176.300 0.072 0.000 1.136 154 D CA 1.014 55.040 54.000 0.043 0.000 0.668 154 D CB -0.402 40.415 40.800 0.029 0.000 1.060 154 D HN 0.748 nan 8.370 nan 0.000 0.429 155 A N 0.931 123.795 122.820 0.073 0.000 3.266 155 A HA 0.387 4.705 4.320 -0.004 0.000 0.310 155 A C 0.926 178.555 177.584 0.075 0.000 1.066 155 A CA -0.387 51.698 52.037 0.080 0.000 0.839 155 A CB 0.721 19.782 19.000 0.102 0.000 1.192 155 A HN 0.092 nan 8.150 nan 0.000 0.496 156 D N 1.054 121.492 120.400 0.064 0.000 2.218 156 D HA -0.088 4.550 4.640 -0.004 0.000 0.204 156 D C 1.662 178.016 176.300 0.091 0.000 0.976 156 D CA 2.014 56.052 54.000 0.062 0.000 0.853 156 D CB 0.211 41.038 40.800 0.046 0.000 0.939 156 D HN 0.603 nan 8.370 nan 0.000 0.481 157 G N 0.266 109.135 108.800 0.115 0.000 3.393 157 G HA2 0.042 3.999 3.960 -0.004 0.000 0.255 157 G HA3 0.042 3.999 3.960 -0.004 0.000 0.255 157 G C 0.417 175.450 174.900 0.221 0.000 1.097 157 G CA -0.360 44.845 45.100 0.175 0.000 0.780 157 G HN 0.279 nan 8.290 nan 0.000 0.540 158 Q N 0.124 119.999 119.800 0.124 0.000 2.312 158 Q HA 0.594 4.931 4.340 -0.004 0.000 0.236 158 Q C -0.781 175.258 176.000 0.066 0.000 0.965 158 Q CA -0.731 55.063 55.803 -0.014 0.000 0.894 158 Q CB 0.878 29.625 28.738 0.015 0.000 1.225 158 Q HN 0.434 nan 8.270 nan 0.000 0.478 159 Y N -2.475 117.790 120.300 -0.060 0.000 2.662 159 Y HA 0.723 5.270 4.550 -0.004 0.000 0.334 159 Y C -1.146 174.669 175.900 -0.142 0.000 1.185 159 Y CA -0.924 57.137 58.100 -0.065 0.000 1.074 159 Y CB 1.166 39.602 38.460 -0.040 0.000 1.330 159 Y HN 0.842 nan 8.280 nan 0.000 0.458 160 S N 0.459 116.240 115.700 0.136 0.000 2.843 160 S HA 0.891 5.359 4.470 -0.004 0.000 0.301 160 S C -1.422 173.237 174.600 0.097 0.000 1.206 160 S CA -0.072 58.172 58.200 0.073 0.000 0.875 160 S CB 1.198 64.403 63.200 0.009 0.000 1.248 160 S HN 1.566 nan 8.310 nan 0.000 0.555 161 S N -0.090 115.645 115.700 0.059 0.000 2.638 161 S HA 0.778 5.245 4.470 -0.004 0.000 0.274 161 S C 0.825 175.444 174.600 0.030 0.000 1.157 161 S CA -0.101 58.121 58.200 0.036 0.000 0.826 161 S CB 0.856 64.068 63.200 0.020 0.000 1.139 161 S HN 1.310 nan 8.310 nan 0.000 0.474 162 A N 1.348 124.179 122.820 0.019 0.000 1.883 162 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 162 A C 2.173 179.767 177.584 0.017 0.000 1.186 162 A CA 1.777 53.829 52.037 0.025 0.000 0.624 162 A CB -0.961 18.050 19.000 0.018 0.000 0.822 162 A HN 0.889 nan 8.150 nan 0.000 0.444 163 R N -0.425 120.074 120.500 -0.002 0.000 2.083 163 R HA -0.193 4.145 4.340 -0.004 0.000 0.237 163 R C 1.479 177.779 176.300 0.001 0.000 1.137 163 R CA 2.059 58.155 56.100 -0.007 0.000 0.951 163 R CB -0.401 29.887 30.300 -0.019 0.000 0.851 163 R HN 0.461 nan 8.270 nan 0.000 0.434 164 D N -0.114 120.291 120.400 0.007 0.000 2.144 164 D HA -0.153 4.485 4.640 -0.004 0.000 0.200 164 D C 1.889 178.200 176.300 0.017 0.000 0.978 164 D CA 1.064 55.069 54.000 0.009 0.000 0.833 164 D CB -0.050 40.757 40.800 0.012 0.000 0.961 164 D HN 0.221 nan 8.370 nan 0.000 0.470 165 M N 0.345 119.964 119.600 0.032 0.000 2.200 165 M HA 0.023 4.500 4.480 -0.004 0.000 0.265 165 M C 2.232 178.545 176.300 0.021 0.000 1.066 165 M CA 0.632 55.957 55.300 0.042 0.000 1.127 165 M CB -0.859 31.776 32.600 0.059 0.000 1.379 165 M HN -0.018 nan 8.290 nan 0.000 0.420 166 A N 0.436 123.267 122.820 0.019 0.000 1.908 166 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 166 A C 2.251 179.833 177.584 -0.004 0.000 1.181 166 A CA 1.334 53.378 52.037 0.011 0.000 0.627 166 A CB -0.883 18.126 19.000 0.015 0.000 0.818 166 A HN 0.474 nan 8.150 nan 0.000 0.445 167 L N -0.744 120.471 121.223 -0.013 0.000 2.109 167 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 167 L C 2.407 179.241 176.870 -0.060 0.000 1.086 167 L CA 0.886 55.706 54.840 -0.032 0.000 0.760 167 L CB -0.450 41.589 42.059 -0.033 0.000 0.910 167 L HN 0.372 nan 8.230 nan 0.000 0.437 168 I N -0.152 120.381 120.570 -0.062 0.000 2.226 168 I HA -0.201 3.967 4.170 -0.004 0.000 0.245 168 I C 2.663 178.730 176.117 -0.083 0.000 1.100 168 I CA 1.365 62.594 61.300 -0.118 0.000 1.374 168 I CB -0.893 37.070 38.000 -0.062 0.000 1.057 168 I HN 0.264 nan 8.210 nan 0.000 0.413 169 G N 0.096 108.872 108.800 -0.040 0.000 2.476 169 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.218 169 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.218 169 G C 1.553 176.425 174.900 -0.047 0.000 1.164 169 G CA 0.976 46.051 45.100 -0.042 0.000 0.768 169 G HN 0.429 nan 8.290 nan 0.000 0.560 170 Q N 0.184 119.985 119.800 0.001 0.000 2.061 170 Q HA -0.080 4.258 4.340 -0.004 0.000 0.204 170 Q C 2.816 178.869 176.000 0.088 0.000 0.984 170 Q CA 1.754 57.613 55.803 0.093 0.000 0.846 170 Q CB -0.348 28.415 28.738 0.041 0.000 0.902 170 Q HN 0.424 nan 8.270 nan 0.000 0.421 171 A N 0.654 123.479 122.820 0.009 0.000 1.902 171 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 171 A C 2.067 179.780 177.584 0.216 0.000 1.181 171 A CA 1.160 53.225 52.037 0.047 0.000 0.623 171 A CB -0.707 18.171 19.000 -0.204 0.000 0.818 171 A HN 0.454 nan 8.150 nan 0.000 0.443 172 L N -0.579 120.745 121.223 0.169 0.000 2.012 172 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 172 L C 2.503 179.433 176.870 0.100 0.000 1.073 172 L CA 1.634 56.625 54.840 0.252 0.000 0.748 172 L CB -0.476 41.733 42.059 0.249 0.000 0.891 172 L HN 0.400 nan 8.230 nan 0.000 0.431 173 I N -0.967 119.519 120.570 -0.139 0.000 2.252 173 I HA -0.287 3.881 4.170 -0.004 0.000 0.245 173 I C 2.810 178.907 176.117 -0.033 0.000 1.102 173 I CA 1.210 62.287 61.300 -0.372 0.000 1.385 173 I CB -0.331 37.202 38.000 -0.778 0.000 1.064 173 I HN 0.237 nan 8.210 nan 0.000 0.414 174 R N 0.698 121.289 120.500 0.152 0.000 2.062 174 R HA -0.123 4.215 4.340 -0.004 0.000 0.226 174 R C 1.553 177.917 176.300 0.106 0.000 1.125 174 R CA 1.648 57.862 56.100 0.190 0.000 0.966 174 R CB 0.047 30.435 30.300 0.146 0.000 0.861 174 R HN 0.257 nan 8.270 nan 0.000 0.433 175 D N -0.181 120.286 120.400 0.111 0.000 2.277 175 D HA -0.016 4.622 4.640 -0.004 0.000 0.209 175 D C 0.630 176.922 176.300 -0.013 0.000 0.970 175 D CA 0.896 54.932 54.000 0.061 0.000 0.874 175 D CB 0.751 41.618 40.800 0.111 0.000 0.982 175 D HN 0.219 nan 8.370 nan 0.000 0.504 176 V N -0.991 118.927 119.914 0.006 0.000 2.468 176 V HA 0.301 4.419 4.120 -0.004 0.000 0.256 176 V C -2.127 174.006 176.094 0.064 0.000 0.998 176 V CA -1.200 61.085 62.300 -0.025 0.000 1.114 176 V CB 1.291 33.036 31.823 -0.129 0.000 1.378 176 V HN -0.185 nan 8.190 nan 0.000 0.573 177 P HA -0.109 nan 4.420 nan 0.000 0.218 177 P C 1.072 178.437 177.300 0.109 0.000 1.148 177 P CA 1.372 64.540 63.100 0.113 0.000 0.822 177 P CB 0.283 32.025 31.700 0.069 0.000 0.784 178 N N 0.241 118.970 118.700 0.047 0.000 2.188 178 N HA -0.147 4.591 4.740 -0.004 0.000 0.184 178 N C 1.861 177.374 175.510 0.006 0.000 1.018 178 N CA 1.077 54.137 53.050 0.016 0.000 0.858 178 N CB -0.706 37.774 38.487 -0.011 0.000 0.989 178 N HN 0.241 nan 8.380 nan 0.000 0.426 179 E N 0.349 120.562 120.200 0.021 0.000 2.072 179 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 179 E C 1.872 178.510 176.600 0.063 0.000 0.985 179 E CA 0.861 57.267 56.400 0.011 0.000 0.801 179 E CB -0.422 29.299 29.700 0.035 0.000 0.750 179 E HN 0.459 nan 8.360 nan 0.000 0.452 180 Y N 0.754 121.109 120.300 0.092 0.000 2.274 180 Y HA -0.228 4.319 4.550 -0.004 0.000 0.290 180 Y C 2.316 178.307 175.900 0.152 0.000 1.145 180 Y CA 1.867 60.096 58.100 0.215 0.000 1.203 180 Y CB -0.289 38.249 38.460 0.130 0.000 0.984 180 Y HN 0.229 nan 8.280 nan 0.000 0.533 181 S N -0.264 115.422 115.700 -0.025 0.000 2.469 181 S HA -0.192 4.275 4.470 -0.004 0.000 0.238 181 S C 1.758 176.244 174.600 -0.191 0.000 0.998 181 S CA 1.412 59.549 58.200 -0.105 0.000 0.957 181 S CB -1.014 62.172 63.200 -0.024 0.000 0.764 181 S HN 0.590 nan 8.310 nan 0.000 0.514 182 I N -0.148 120.274 120.570 -0.246 0.000 2.493 182 I HA -0.103 4.064 4.170 -0.004 0.000 0.254 182 I C 1.915 177.826 176.117 -0.345 0.000 1.160 182 I CA 1.129 62.242 61.300 -0.312 0.000 1.445 182 I CB -0.458 37.304 38.000 -0.396 0.000 1.086 182 I HN 0.255 nan 8.210 nan 0.000 0.433 183 Y N 1.650 121.755 120.300 -0.324 0.000 2.497 183 Y HA -0.178 4.370 4.550 -0.004 0.000 0.292 183 Y C 2.388 178.144 175.900 -0.241 0.000 1.137 183 Y CA 0.913 58.840 58.100 -0.288 0.000 1.285 183 Y CB -0.262 37.971 38.460 -0.378 0.000 0.991 183 Y HN 0.238 nan 8.280 nan 0.000 0.556 184 K N 0.664 120.981 120.400 -0.138 0.000 2.459 184 K HA 0.007 4.324 4.320 -0.004 0.000 0.193 184 K C -0.208 176.302 176.600 -0.149 0.000 1.030 184 K CA 0.285 56.490 56.287 -0.136 0.000 1.026 184 K CB -0.135 32.282 32.500 -0.137 0.000 0.809 184 K HN 0.226 nan 8.250 nan 0.000 0.504 185 E N 1.919 122.042 120.200 -0.128 0.000 2.366 185 E HA 0.020 4.367 4.350 -0.004 0.000 0.266 185 E C -0.006 176.544 176.600 -0.082 0.000 1.015 185 E CA -0.060 56.279 56.400 -0.101 0.000 0.906 185 E CB 1.108 30.759 29.700 -0.081 0.000 0.979 185 E HN 0.188 nan 8.360 nan 0.000 0.443 186 K N 2.226 122.561 120.400 -0.109 0.000 2.305 186 K HA -0.054 4.264 4.320 -0.004 0.000 0.199 186 K C 0.261 176.953 176.600 0.153 0.000 1.047 186 K CA 0.736 56.960 56.287 -0.104 0.000 0.976 186 K CB 0.243 32.574 32.500 -0.282 0.000 0.765 186 K HN 0.569 nan 8.250 nan 0.000 0.474 187 E N -0.359 119.924 120.200 0.138 0.000 2.401 187 E HA 0.313 4.661 4.350 -0.004 0.000 0.280 187 E C -1.136 175.625 176.600 0.270 0.000 1.039 187 E CA -1.063 55.462 56.400 0.209 0.000 0.814 187 E CB 1.172 30.972 29.700 0.168 0.000 1.275 187 E HN -0.073 nan 8.360 nan 0.000 0.448 188 F N -0.961 119.015 119.950 0.045 0.000 2.662 188 F HA 0.739 5.263 4.527 -0.004 0.000 0.312 188 F C -1.518 174.322 175.800 0.067 0.000 1.113 188 F CA -0.864 57.160 58.000 0.040 0.000 0.951 188 F CB 1.879 40.891 39.000 0.021 0.000 1.344 188 F HN 0.316 nan 8.300 nan 0.000 0.462 189 T N 3.035 117.420 114.554 -0.282 0.000 2.779 189 T HA 0.586 4.933 4.350 -0.004 0.000 0.280 189 T C -1.837 172.628 174.700 -0.391 0.000 0.987 189 T CA -0.151 61.737 62.100 -0.354 0.000 0.966 189 T CB 0.853 69.645 68.868 -0.127 0.000 0.933 189 T HN 0.578 nan 8.240 nan 0.000 0.442 190 F N 3.931 123.529 119.950 -0.586 0.000 2.539 190 F HA 0.481 5.005 4.527 -0.004 0.000 0.318 190 F C 0.319 176.020 175.800 -0.166 0.000 1.135 190 F CA -0.887 56.925 58.000 -0.314 0.000 0.915 190 F CB 1.136 39.971 39.000 -0.275 0.000 1.176 190 F HN 0.547 nan 8.300 nan 0.000 0.440 191 N N 4.247 122.440 118.700 -0.845 0.000 2.714 191 N HA -0.184 4.553 4.740 -0.004 0.000 0.253 191 N C 0.868 176.194 175.510 -0.306 0.000 1.024 191 N CA 1.353 54.025 53.050 -0.631 0.000 0.726 191 N CB -0.945 37.112 38.487 -0.716 0.000 0.908 191 N HN 1.507 nan 8.380 nan 0.000 0.542 192 G N -0.648 108.013 108.800 -0.232 0.000 2.187 192 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.261 192 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.261 192 G C 0.198 175.023 174.900 -0.126 0.000 1.000 192 G CA 0.746 45.756 45.100 -0.150 0.000 0.718 192 G HN 0.587 nan 8.290 nan 0.000 0.519 193 I N 0.056 120.543 120.570 -0.140 0.000 2.439 193 I HA 0.352 4.520 4.170 -0.004 0.000 0.285 193 I C 0.607 176.646 176.117 -0.129 0.000 1.021 193 I CA -0.899 60.338 61.300 -0.105 0.000 1.091 193 I CB 1.593 39.547 38.000 -0.076 0.000 1.242 193 I HN 0.086 nan 8.210 nan 0.000 0.439 194 R N 5.487 125.929 120.500 -0.097 0.000 2.438 194 R HA 0.287 4.624 4.340 -0.004 0.000 0.287 194 R C -0.901 175.363 176.300 -0.061 0.000 1.077 194 R CA -0.257 55.788 56.100 -0.092 0.000 1.034 194 R CB 0.746 31.024 30.300 -0.036 0.000 0.993 194 R HN 0.508 nan 8.270 nan 0.000 0.459 195 Q N 4.641 124.407 119.800 -0.058 0.000 2.321 195 Q HA 0.325 4.662 4.340 -0.004 0.000 0.270 195 Q C -0.509 175.589 176.000 0.163 0.000 1.032 195 Q CA -0.614 55.218 55.803 0.050 0.000 0.784 195 Q CB 2.313 31.088 28.738 0.063 0.000 1.264 195 Q HN 0.592 nan 8.270 nan 0.000 0.448 196 L N 1.301 122.619 121.223 0.157 0.000 2.431 196 L HA 0.418 4.755 4.340 -0.004 0.000 0.260 196 L C 0.668 177.691 176.870 0.254 0.000 1.098 196 L CA -0.786 54.188 54.840 0.225 0.000 0.800 196 L CB 0.668 42.827 42.059 0.166 0.000 1.210 196 L HN 0.503 nan 8.230 nan 0.000 0.465 197 N N 0.783 119.701 118.700 0.362 0.000 2.479 197 N HA 0.121 4.859 4.740 -0.004 0.000 0.285 197 N C 0.363 176.071 175.510 0.330 0.000 1.075 197 N CA -0.405 52.836 53.050 0.319 0.000 0.967 197 N CB 1.281 39.935 38.487 0.278 0.000 1.137 197 N HN 0.430 nan 8.380 nan 0.000 0.472 198 R N 1.473 122.113 120.500 0.232 0.000 2.299 198 R HA 0.013 4.351 4.340 -0.004 0.000 0.197 198 R C 0.092 176.529 176.300 0.228 0.000 0.971 198 R CA 0.011 56.223 56.100 0.186 0.000 1.030 198 R CB -1.000 29.404 30.300 0.174 0.000 0.932 198 R HN 0.465 nan 8.270 nan 0.000 0.477 199 N N 1.817 120.682 118.700 0.276 0.000 2.605 199 N HA 0.022 4.759 4.740 -0.004 0.000 0.258 199 N C 0.962 176.696 175.510 0.373 0.000 1.156 199 N CA -0.015 53.192 53.050 0.262 0.000 1.008 199 N CB 0.629 39.233 38.487 0.197 0.000 1.354 199 N HN 0.197 nan 8.380 nan 0.000 0.509 200 G N 2.536 111.521 108.800 0.309 0.000 2.498 200 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.219 200 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.219 200 G C 1.356 176.489 174.900 0.387 0.000 1.119 200 G CA 0.280 45.585 45.100 0.341 0.000 0.766 200 G HN 0.610 nan 8.290 nan 0.000 0.552 201 L N -0.007 121.374 121.223 0.262 0.000 2.362 201 L HA 0.051 4.388 4.340 -0.004 0.000 0.219 201 L C 2.570 179.539 176.870 0.164 0.000 1.134 201 L CA 0.154 55.110 54.840 0.194 0.000 0.807 201 L CB -0.230 41.914 42.059 0.141 0.000 0.927 201 L HN 0.240 nan 8.230 nan 0.000 0.447 202 L N -1.519 119.794 121.223 0.150 0.000 2.265 202 L HA -0.199 4.139 4.340 -0.004 0.000 0.215 202 L C 1.962 178.721 176.870 -0.185 0.000 1.117 202 L CA 1.118 55.892 54.840 -0.110 0.000 0.782 202 L CB -0.382 41.448 42.059 -0.381 0.000 0.914 202 L HN 0.498 nan 8.230 nan 0.000 0.441 203 W N -0.671 120.644 121.300 0.026 0.000 3.278 203 W HA 0.087 4.744 4.660 -0.004 0.000 0.308 203 W C 0.535 177.065 176.519 0.018 0.000 1.253 203 W CA -0.452 56.904 57.345 0.019 0.000 1.759 203 W CB 0.231 29.700 29.460 0.015 0.000 1.093 203 W HN 0.001 nan 8.180 nan 0.000 0.648 204 D N 1.304 121.826 120.400 0.204 0.000 2.374 204 D HA 0.004 4.642 4.640 -0.004 0.000 0.240 204 D C 0.937 177.284 176.300 0.079 0.000 1.229 204 D CA 0.316 54.395 54.000 0.132 0.000 0.895 204 D CB 0.451 41.320 40.800 0.116 0.000 1.046 204 D HN -0.127 nan 8.370 nan 0.000 0.498 205 N N 1.312 120.053 118.700 0.068 0.000 2.550 205 N HA -0.125 4.613 4.740 -0.004 0.000 0.186 205 N C 1.530 177.052 175.510 0.019 0.000 1.110 205 N CA 0.348 53.419 53.050 0.035 0.000 0.912 205 N CB 0.145 38.654 38.487 0.035 0.000 0.968 205 N HN 0.412 nan 8.380 nan 0.000 0.448 206 S N -0.939 114.779 115.700 0.029 0.000 2.527 206 S HA 0.160 4.627 4.470 -0.004 0.000 0.222 206 S C 0.764 175.370 174.600 0.010 0.000 0.985 206 S CA -0.018 58.192 58.200 0.018 0.000 0.921 206 S CB 0.263 63.481 63.200 0.030 0.000 0.772 206 S HN 0.076 nan 8.310 nan 0.000 0.529 207 L N 0.998 122.233 121.223 0.020 0.000 2.279 207 L HA 0.517 4.854 4.340 -0.004 0.000 0.262 207 L C -0.619 176.247 176.870 -0.007 0.000 1.019 207 L CA -0.944 53.905 54.840 0.015 0.000 0.823 207 L CB 1.590 43.696 42.059 0.078 0.000 1.358 207 L HN 0.021 nan 8.230 nan 0.000 0.432 208 N N 1.236 119.921 118.700 -0.025 0.000 3.114 208 N HA 0.200 4.937 4.740 -0.004 0.000 0.289 208 N C -0.907 174.616 175.510 0.022 0.000 1.519 208 N CA -0.078 52.958 53.050 -0.024 0.000 1.026 208 N CB 1.214 39.664 38.487 -0.061 0.000 1.306 208 N HN 0.110 nan 8.380 nan 0.000 0.495 209 V N 1.718 121.654 119.914 0.037 0.000 2.530 209 V HA 0.085 4.203 4.120 -0.004 0.000 0.282 209 V C 0.780 176.890 176.094 0.027 0.000 1.048 209 V CA -0.097 62.239 62.300 0.060 0.000 0.997 209 V CB 1.282 33.149 31.823 0.075 0.000 0.987 209 V HN 0.470 nan 8.190 nan 0.000 0.477 210 D N 1.851 122.285 120.400 0.058 0.000 2.563 210 D HA 0.428 5.065 4.640 -0.004 0.000 0.237 210 D C 0.248 176.547 176.300 -0.001 0.000 1.282 210 D CA 0.336 54.347 54.000 0.019 0.000 0.816 210 D CB 0.888 41.712 40.800 0.040 0.000 1.066 210 D HN 0.716 nan 8.370 nan 0.000 0.501 211 G N -0.828 108.010 108.800 0.063 0.000 2.342 211 G HA2 0.415 4.373 3.960 -0.004 0.000 0.297 211 G HA3 0.415 4.373 3.960 -0.004 0.000 0.297 211 G C -0.439 174.492 174.900 0.052 0.000 1.313 211 G CA -0.580 44.538 45.100 0.031 0.000 0.830 211 G HN 0.023 nan 8.290 nan 0.000 0.506 212 I N -1.349 119.217 120.570 -0.008 0.000 3.623 212 I HA 0.450 4.618 4.170 -0.004 0.000 0.253 212 I C 0.214 176.211 176.117 -0.200 0.000 1.144 212 I CA 0.121 61.293 61.300 -0.214 0.000 1.461 212 I CB 0.950 38.823 38.000 -0.210 0.000 1.575 212 I HN 0.310 nan 8.210 nan 0.000 0.445 213 K N 1.444 121.812 120.400 -0.053 0.000 2.542 213 K HA 0.399 4.716 4.320 -0.004 0.000 0.259 213 K C -0.748 175.908 176.600 0.093 0.000 0.932 213 K CA -0.329 55.980 56.287 0.037 0.000 0.820 213 K CB 1.840 34.348 32.500 0.013 0.000 1.345 213 K HN 0.289 nan 8.250 nan 0.000 0.432 214 T N -0.642 113.995 114.554 0.138 0.000 2.950 214 T HA 0.931 5.278 4.350 -0.004 0.000 0.288 214 T C 0.044 174.839 174.700 0.158 0.000 1.035 214 T CA -0.621 61.577 62.100 0.165 0.000 1.028 214 T CB 1.764 70.763 68.868 0.218 0.000 1.109 214 T HN 0.658 nan 8.240 nan 0.000 0.514 215 G N 0.090 108.987 108.800 0.161 0.000 2.667 215 G HA2 0.548 4.505 3.960 -0.004 0.000 0.294 215 G HA3 0.548 4.505 3.960 -0.004 0.000 0.294 215 G C -2.008 172.959 174.900 0.112 0.000 1.467 215 G CA -0.744 44.434 45.100 0.130 0.000 0.852 215 G HN 1.136 nan 8.290 nan 0.000 0.521 216 H N -0.276 118.748 119.070 -0.077 0.000 3.087 216 H HA 0.674 5.228 4.556 -0.004 0.000 0.348 216 H C -1.068 174.131 175.328 -0.215 0.000 1.092 216 H CA 0.209 56.085 56.048 -0.287 0.000 1.285 216 H CB 2.242 31.660 29.762 -0.573 0.000 1.875 216 H HN 0.990 nan 8.280 nan 0.000 0.512 217 T N 1.086 115.087 114.554 -0.921 0.000 2.812 217 T HA 0.186 4.534 4.350 -0.004 0.000 0.294 217 T C 0.293 174.507 174.700 -0.810 0.000 1.159 217 T CA -0.720 60.902 62.100 -0.797 0.000 1.008 217 T CB 1.773 70.445 68.868 -0.326 0.000 1.289 217 T HN 0.368 nan 8.240 nan 0.000 0.514 218 D N 0.070 120.208 120.400 -0.436 0.000 2.144 218 D HA -0.043 4.594 4.640 -0.004 0.000 0.199 218 D C 1.741 177.945 176.300 -0.160 0.000 0.984 218 D CA 1.209 55.072 54.000 -0.228 0.000 0.834 218 D CB -0.002 40.735 40.800 -0.107 0.000 0.955 218 D HN 0.616 nan 8.370 nan 0.000 0.465 219 K N 0.256 120.570 120.400 -0.144 0.000 2.103 219 K HA 0.005 4.323 4.320 -0.004 0.000 0.204 219 K C 1.889 178.437 176.600 -0.086 0.000 1.052 219 K CA 1.013 57.248 56.287 -0.087 0.000 0.945 219 K CB 0.092 32.556 32.500 -0.060 0.000 0.722 219 K HN 0.019 nan 8.250 nan 0.000 0.443 220 A N 0.586 123.325 122.820 -0.135 0.000 2.021 220 A HA 0.212 4.530 4.320 -0.004 0.000 0.216 220 A C 1.089 178.618 177.584 -0.091 0.000 1.163 220 A CA 1.172 53.150 52.037 -0.099 0.000 0.676 220 A CB -0.633 18.302 19.000 -0.109 0.000 0.818 220 A HN 0.536 nan 8.150 nan 0.000 0.453 221 G N -1.584 107.117 108.800 -0.166 0.000 2.598 221 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.244 221 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.244 221 G C -0.373 174.449 174.900 -0.130 0.000 1.302 221 G CA 0.095 45.148 45.100 -0.078 0.000 0.903 221 G HN 0.558 nan 8.290 nan 0.000 0.575 222 Y N 1.796 122.157 120.300 0.101 0.000 2.367 222 Y HA 0.536 5.083 4.550 -0.004 0.000 0.342 222 Y C 0.722 176.653 175.900 0.051 0.000 0.979 222 Y CA -0.619 57.513 58.100 0.053 0.000 1.161 222 Y CB 1.231 39.643 38.460 -0.080 0.000 1.155 222 Y HN 0.469 nan 8.280 nan 0.000 0.503 223 N N 3.227 122.020 118.700 0.155 0.000 2.370 223 N HA 0.623 5.360 4.740 -0.004 0.000 0.303 223 N C -1.737 173.857 175.510 0.140 0.000 1.103 223 N CA -0.693 52.432 53.050 0.125 0.000 0.848 223 N CB 2.256 40.797 38.487 0.089 0.000 1.235 223 N HN 0.495 nan 8.380 nan 0.000 0.496 224 L N 1.086 122.381 121.223 0.120 0.000 2.526 224 L HA 0.499 4.837 4.340 -0.004 0.000 0.263 224 L C -1.763 175.160 176.870 0.088 0.000 0.943 224 L CA -0.628 54.280 54.840 0.113 0.000 0.859 224 L CB 1.838 43.970 42.059 0.123 0.000 1.313 224 L HN 0.251 nan 8.230 nan 0.000 0.406 225 V N 4.432 124.388 119.914 0.070 0.000 2.384 225 V HA 0.934 5.051 4.120 -0.004 0.000 0.287 225 V C 0.218 176.339 176.094 0.046 0.000 1.020 225 V CA -0.007 62.323 62.300 0.050 0.000 0.850 225 V CB 1.075 32.913 31.823 0.026 0.000 0.987 225 V HN 0.988 nan 8.190 nan 0.000 0.436 226 A N 3.753 126.607 122.820 0.057 0.000 2.374 226 A HA 0.930 5.248 4.320 -0.004 0.000 0.317 226 A C -0.401 177.224 177.584 0.068 0.000 1.094 226 A CA -0.578 51.501 52.037 0.070 0.000 0.765 226 A CB 2.118 21.169 19.000 0.084 0.000 1.268 226 A HN 0.732 nan 8.150 nan 0.000 0.438 227 S N -0.522 115.232 115.700 0.090 0.000 2.541 227 S HA 0.831 5.298 4.470 -0.004 0.000 0.280 227 S C -0.770 173.905 174.600 0.124 0.000 1.112 227 S CA 0.241 58.492 58.200 0.085 0.000 0.925 227 S CB 1.524 64.745 63.200 0.034 0.000 1.067 227 S HN 2.185 nan 8.310 nan 0.000 0.479 228 A N 2.022 124.938 122.820 0.161 0.000 2.587 228 A HA 0.891 5.209 4.320 -0.004 0.000 0.293 228 A C -0.415 177.355 177.584 0.310 0.000 1.087 228 A CA -0.583 51.589 52.037 0.224 0.000 0.692 228 A CB 1.516 20.706 19.000 0.317 0.000 1.291 228 A HN 1.104 nan 8.150 nan 0.000 0.407 229 T N -1.573 113.072 114.554 0.152 0.000 2.907 229 T HA 0.770 5.117 4.350 -0.004 0.000 0.292 229 T C -0.799 173.749 174.700 -0.253 0.000 1.043 229 T CA -0.544 61.597 62.100 0.069 0.000 1.003 229 T CB 1.941 70.817 68.868 0.014 0.000 1.084 229 T HN 0.745 nan 8.240 nan 0.000 0.483 230 E N 0.669 120.681 120.200 -0.312 0.000 2.343 230 E HA 0.490 4.838 4.350 -0.004 0.000 0.260 230 E C 0.771 177.281 176.600 -0.150 0.000 0.908 230 E CA 0.016 56.166 56.400 -0.417 0.000 0.814 230 E CB 0.383 29.573 29.700 -0.849 0.000 1.302 230 E HN 1.249 nan 8.360 nan 0.000 0.408 231 G N 3.667 112.406 108.800 -0.101 0.000 2.565 231 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.295 231 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.295 231 G C 0.636 175.531 174.900 -0.009 0.000 1.165 231 G CA 0.427 45.504 45.100 -0.038 0.000 0.977 231 G HN 0.549 nan 8.290 nan 0.000 0.546 232 Q N 0.105 119.918 119.800 0.022 0.000 2.282 232 Q HA 0.281 4.618 4.340 -0.004 0.000 0.206 232 Q C 1.473 177.511 176.000 0.063 0.000 0.878 232 Q CA 0.156 55.983 55.803 0.039 0.000 0.944 232 Q CB 0.518 29.288 28.738 0.054 0.000 1.100 232 Q HN 0.667 nan 8.270 nan 0.000 0.509 233 M N 1.272 120.929 119.600 0.094 0.000 2.185 233 M HA 0.188 4.666 4.480 -0.004 0.000 0.357 233 M C -0.515 175.928 176.300 0.238 0.000 1.260 233 M CA 0.116 55.516 55.300 0.167 0.000 1.124 233 M CB 0.673 33.414 32.600 0.235 0.000 1.600 233 M HN -0.165 nan 8.290 nan 0.000 0.467 234 R N 5.531 126.148 120.500 0.195 0.000 2.575 234 R HA 0.651 4.989 4.340 -0.004 0.000 0.293 234 R C -2.157 174.209 176.300 0.111 0.000 0.983 234 R CA -0.621 55.576 56.100 0.162 0.000 0.887 234 R CB 1.438 31.728 30.300 -0.017 0.000 1.184 234 R HN 0.853 nan 8.270 nan 0.000 0.445 235 L N 5.093 126.353 121.223 0.060 0.000 2.333 235 L HA 0.633 4.971 4.340 -0.004 0.000 0.269 235 L C -0.444 176.423 176.870 -0.005 0.000 1.010 235 L CA -1.102 53.698 54.840 -0.067 0.000 0.818 235 L CB 2.178 44.039 42.059 -0.331 0.000 1.306 235 L HN 0.549 nan 8.230 nan 0.000 0.430 236 I N 1.014 121.583 120.570 -0.002 0.000 2.498 236 I HA 0.359 4.527 4.170 -0.004 0.000 0.290 236 I C -0.424 175.707 176.117 0.023 0.000 1.032 236 I CA -0.298 61.012 61.300 0.016 0.000 1.073 236 I CB 2.259 40.273 38.000 0.023 0.000 1.251 236 I HN 0.597 nan 8.210 nan 0.000 0.426 237 S N 4.322 120.045 115.700 0.038 0.000 2.503 237 S HA 0.917 5.385 4.470 -0.004 0.000 0.301 237 S C -0.656 173.982 174.600 0.064 0.000 1.087 237 S CA -0.740 57.494 58.200 0.056 0.000 1.042 237 S CB 2.230 65.462 63.200 0.054 0.000 1.043 237 S HN 0.754 nan 8.310 nan 0.000 0.489 238 A N 2.200 125.070 122.820 0.083 0.000 2.343 238 A HA 0.748 5.065 4.320 -0.004 0.000 0.308 238 A C -1.041 176.614 177.584 0.120 0.000 1.092 238 A CA -0.761 51.327 52.037 0.085 0.000 0.751 238 A CB 1.303 20.343 19.000 0.067 0.000 1.203 238 A HN 0.948 nan 8.150 nan 0.000 0.452 239 V N 3.819 123.800 119.914 0.111 0.000 2.483 239 V HA 0.540 4.658 4.120 -0.004 0.000 0.297 239 V C -0.239 175.922 176.094 0.111 0.000 1.027 239 V CA -0.109 62.268 62.300 0.128 0.000 0.855 239 V CB 1.416 33.297 31.823 0.096 0.000 0.995 239 V HN 0.973 nan 8.190 nan 0.000 0.424 240 M N 2.784 122.448 119.600 0.107 0.000 2.465 240 M HA 0.626 5.103 4.480 -0.004 0.000 0.316 240 M C 0.785 177.135 176.300 0.084 0.000 1.121 240 M CA -0.324 55.028 55.300 0.086 0.000 0.934 240 M CB 2.155 34.794 32.600 0.066 0.000 1.692 240 M HN 0.888 nan 8.290 nan 0.000 0.444 241 G N 1.955 110.802 108.800 0.079 0.000 2.225 241 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.264 241 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.264 241 G C 0.169 175.136 174.900 0.112 0.000 1.060 241 G CA 0.026 45.174 45.100 0.080 0.000 0.833 241 G HN 1.092 nan 8.290 nan 0.000 0.498 242 G N -1.245 107.644 108.800 0.150 0.000 2.651 242 G HA2 0.503 4.460 3.960 -0.004 0.000 0.260 242 G HA3 0.503 4.460 3.960 -0.004 0.000 0.260 242 G C 0.805 175.828 174.900 0.205 0.000 1.216 242 G CA -0.064 45.124 45.100 0.146 0.000 0.913 242 G HN 0.352 nan 8.290 nan 0.000 0.535 243 R N -1.546 119.000 120.500 0.076 0.000 2.195 243 R HA 0.238 4.575 4.340 -0.004 0.000 0.197 243 R C 1.244 177.409 176.300 -0.225 0.000 0.990 243 R CA 1.177 57.301 56.100 0.039 0.000 1.048 243 R CB 0.323 30.622 30.300 -0.003 0.000 0.997 243 R HN 0.730 nan 8.270 nan 0.000 0.502 244 T N -4.556 109.622 114.554 -0.626 0.000 2.812 244 T HA 0.298 4.646 4.350 -0.004 0.000 0.294 244 T C 0.498 174.405 174.700 -1.321 0.000 1.159 244 T CA -0.768 60.594 62.100 -1.229 0.000 1.008 244 T CB 0.510 69.087 68.868 -0.485 0.000 1.289 244 T HN -0.149 nan 8.240 nan 0.000 0.514 245 F N 1.279 120.635 119.950 -0.989 0.000 2.095 245 F HA 0.009 4.534 4.527 -0.004 0.000 0.298 245 F C 2.585 178.269 175.800 -0.194 0.000 1.104 245 F CA 1.410 59.203 58.000 -0.345 0.000 1.232 245 F CB -0.330 38.576 39.000 -0.158 0.000 0.987 245 F HN 0.439 nan 8.300 nan 0.000 0.475 246 K N -0.198 120.198 120.400 -0.007 0.000 2.116 246 K HA 0.045 4.362 4.320 -0.004 0.000 0.203 246 K C 2.453 179.035 176.600 -0.030 0.000 1.052 246 K CA 1.130 57.415 56.287 -0.004 0.000 0.952 246 K CB -1.331 31.158 32.500 -0.018 0.000 0.729 246 K HN 0.352 nan 8.250 nan 0.000 0.446 247 G N 2.852 111.598 108.800 -0.090 0.000 2.418 247 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.217 247 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.217 247 G C 1.677 176.557 174.900 -0.034 0.000 1.158 247 G CA 1.068 46.125 45.100 -0.071 0.000 0.771 247 G HN 0.435 nan 8.290 nan 0.000 0.545 248 R N 0.480 120.963 120.500 -0.028 0.000 2.115 248 R HA 0.097 4.434 4.340 -0.004 0.000 0.230 248 R C 2.086 178.420 176.300 0.057 0.000 1.111 248 R CA 1.558 57.684 56.100 0.044 0.000 0.976 248 R CB -0.501 29.866 30.300 0.111 0.000 0.870 248 R HN 0.379 nan 8.270 nan 0.000 0.445 249 E N 1.242 121.481 120.200 0.063 0.000 2.047 249 E HA -0.124 4.223 4.350 -0.004 0.000 0.191 249 E C 2.252 178.884 176.600 0.053 0.000 0.987 249 E CA 1.195 57.640 56.400 0.076 0.000 0.799 249 E CB -0.143 29.610 29.700 0.088 0.000 0.752 249 E HN 0.515 nan 8.360 nan 0.000 0.449 250 A N 1.624 124.462 122.820 0.031 0.000 1.902 250 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 250 A C 1.985 179.573 177.584 0.007 0.000 1.181 250 A CA 1.306 53.355 52.037 0.020 0.000 0.623 250 A CB -0.279 18.724 19.000 0.006 0.000 0.818 250 A HN 0.064 nan 8.150 nan 0.000 0.443 251 E N 0.303 120.498 120.200 -0.009 0.000 2.106 251 E HA -0.075 4.273 4.350 -0.004 0.000 0.192 251 E C 2.330 178.902 176.600 -0.045 0.000 0.984 251 E CA 1.304 57.677 56.400 -0.045 0.000 0.806 251 E CB -0.593 29.075 29.700 -0.054 0.000 0.750 251 E HN 0.555 nan 8.360 nan 0.000 0.458 252 S N 1.093 116.793 115.700 0.001 0.000 2.368 252 S HA -0.138 4.330 4.470 -0.004 0.000 0.224 252 S C 1.907 176.533 174.600 0.044 0.000 1.029 252 S CA 1.286 59.499 58.200 0.021 0.000 0.988 252 S CB -0.083 63.150 63.200 0.055 0.000 0.838 252 S HN 0.233 nan 8.310 nan 0.000 0.462 253 K N 1.524 121.958 120.400 0.058 0.000 2.063 253 K HA -0.133 4.184 4.320 -0.004 0.000 0.208 253 K C 2.004 178.657 176.600 0.088 0.000 1.048 253 K CA 1.268 57.605 56.287 0.084 0.000 0.928 253 K CB -0.089 32.458 32.500 0.079 0.000 0.713 253 K HN 0.176 nan 8.250 nan 0.000 0.442 254 K N 0.518 120.947 120.400 0.049 0.000 2.044 254 K HA -0.165 4.152 4.320 -0.004 0.000 0.210 254 K C 2.205 178.854 176.600 0.082 0.000 1.049 254 K CA 1.771 58.087 56.287 0.048 0.000 0.927 254 K CB -0.213 32.269 32.500 -0.031 0.000 0.713 254 K HN 0.190 nan 8.250 nan 0.000 0.443 255 L N 0.790 122.019 121.223 0.010 0.000 2.017 255 L HA -0.206 4.131 4.340 -0.004 0.000 0.208 255 L C 2.406 179.385 176.870 0.182 0.000 1.073 255 L CA 1.107 55.972 54.840 0.041 0.000 0.745 255 L CB -0.393 41.629 42.059 -0.063 0.000 0.894 255 L HN 0.185 nan 8.230 nan 0.000 0.432 256 L N -0.646 120.650 121.223 0.122 0.000 2.046 256 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 256 L C 2.864 179.845 176.870 0.185 0.000 1.077 256 L CA 1.888 56.783 54.840 0.090 0.000 0.747 256 L CB -1.032 41.120 42.059 0.156 0.000 0.896 256 L HN 0.468 nan 8.230 nan 0.000 0.432 257 T N -3.236 111.475 114.554 0.263 0.000 2.746 257 T HA -0.289 4.058 4.350 -0.004 0.000 0.267 257 T C 1.528 176.403 174.700 0.291 0.000 1.039 257 T CA 1.063 63.338 62.100 0.291 0.000 1.142 257 T CB -0.815 68.178 68.868 0.208 0.000 0.866 257 T HN 0.518 nan 8.240 nan 0.000 0.444 258 W N 2.472 123.852 121.300 0.133 0.000 2.335 258 W HA 0.059 4.716 4.660 -0.005 0.000 0.311 258 W C 2.504 179.196 176.519 0.289 0.000 1.213 258 W CA 1.505 58.987 57.345 0.228 0.000 1.274 258 W CB -0.789 28.809 29.460 0.230 0.000 1.148 258 W HN 0.328 nan 8.180 nan 0.000 0.498 259 G N -0.109 108.903 108.800 0.353 0.000 2.446 259 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.217 259 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.217 259 G C 1.448 176.349 174.900 0.003 0.000 1.168 259 G CA 1.202 46.369 45.100 0.112 0.000 0.771 259 G HN 0.376 nan 8.290 nan 0.000 0.551 260 F N 0.370 120.374 119.950 0.089 0.000 2.234 260 F HA 0.079 4.604 4.527 -0.004 0.000 0.299 260 F C 2.784 178.517 175.800 -0.111 0.000 1.087 260 F CA 1.122 59.130 58.000 0.013 0.000 1.340 260 F CB -0.008 38.997 39.000 0.008 0.000 1.031 260 F HN 0.034 nan 8.300 nan 0.000 0.500 261 R N -0.037 120.422 120.500 -0.068 0.000 2.092 261 R HA -0.117 4.221 4.340 -0.004 0.000 0.231 261 R C 1.488 177.369 176.300 -0.698 0.000 1.119 261 R CA 1.671 57.510 56.100 -0.436 0.000 0.970 261 R CB -0.317 29.586 30.300 -0.662 0.000 0.864 261 R HN 0.259 nan 8.270 nan 0.000 0.440 262 F N -1.509 118.187 119.950 -0.422 0.000 2.717 262 F HA 0.310 4.834 4.527 -0.004 0.000 0.295 262 F C -0.077 175.118 175.800 -1.009 0.000 1.117 262 F CA -0.446 57.076 58.000 -0.796 0.000 1.361 262 F CB 0.593 38.854 39.000 -1.233 0.000 1.112 262 F HN -0.157 nan 8.300 nan 0.000 0.594 263 F N 0.229 120.129 119.950 -0.083 0.000 2.593 263 F HA 0.444 4.969 4.527 -0.004 0.000 0.320 263 F C -0.276 175.520 175.800 -0.007 0.000 1.060 263 F CA -1.272 56.696 58.000 -0.054 0.000 0.940 263 F CB 1.603 40.546 39.000 -0.095 0.000 1.268 263 F HN -0.202 nan 8.300 nan 0.000 0.475 264 E N -0.413 119.910 120.200 0.205 0.000 2.383 264 E HA 0.594 4.942 4.350 -0.004 0.000 0.275 264 E C -1.783 174.896 176.600 0.131 0.000 0.918 264 E CA -1.022 55.467 56.400 0.148 0.000 0.764 264 E CB 2.120 31.877 29.700 0.096 0.000 1.252 264 E HN 0.440 nan 8.360 nan 0.000 0.449 265 T N 1.433 116.061 114.554 0.122 0.000 2.837 265 T HA 0.492 4.839 4.350 -0.004 0.000 0.285 265 T C -0.062 174.705 174.700 0.112 0.000 0.984 265 T CA -0.607 61.559 62.100 0.111 0.000 1.049 265 T CB 1.113 70.050 68.868 0.115 0.000 0.947 265 T HN 0.509 nan 8.240 nan 0.000 0.472 266 V N 0.788 120.756 119.914 0.090 0.000 2.960 266 V HA 0.671 4.788 4.120 -0.004 0.000 0.315 266 V C -0.328 175.781 176.094 0.025 0.000 1.087 266 V CA -1.142 61.192 62.300 0.056 0.000 0.982 266 V CB 2.146 33.978 31.823 0.014 0.000 1.039 266 V HN 0.938 nan 8.190 nan 0.000 0.437 267 N N 2.995 121.675 118.700 -0.032 0.000 2.841 267 N HA 0.387 5.124 4.740 -0.004 0.000 0.257 267 N C -1.807 173.607 175.510 -0.161 0.000 1.396 267 N CA -1.369 51.556 53.050 -0.207 0.000 0.823 267 N CB 1.842 40.193 38.487 -0.227 0.000 1.162 267 N HN 0.705 nan 8.380 nan 0.000 0.503 268 P HA 0.065 nan 4.420 nan 0.000 0.229 268 P C -0.324 176.984 177.300 0.013 0.000 1.160 268 P CA 0.297 63.373 63.100 -0.041 0.000 0.777 268 P CB 0.615 32.300 31.700 -0.025 0.000 0.814 269 L N -0.808 120.371 121.223 -0.072 0.000 2.588 269 L HA 0.384 4.721 4.340 -0.004 0.000 0.263 269 L C -0.989 175.818 176.870 -0.105 0.000 0.935 269 L CA -0.711 54.115 54.840 -0.023 0.000 0.891 269 L CB 2.192 44.279 42.059 0.046 0.000 1.318 269 L HN -0.304 nan 8.230 nan 0.000 0.409 270 K N 2.980 123.341 120.400 -0.066 0.000 2.123 270 K HA 0.654 4.972 4.320 -0.004 0.000 0.248 270 K C -0.845 175.733 176.600 -0.037 0.000 0.969 270 K CA -1.084 55.159 56.287 -0.074 0.000 0.882 270 K CB 2.077 34.546 32.500 -0.051 0.000 1.080 270 K HN 0.352 nan 8.250 nan 0.000 0.441 271 V N 1.668 121.562 119.914 -0.033 0.000 2.617 271 V HA 0.027 4.144 4.120 -0.004 0.000 0.304 271 V C 1.418 177.509 176.094 -0.005 0.000 1.040 271 V CA 1.768 64.058 62.300 -0.016 0.000 1.149 271 V CB 0.162 31.980 31.823 -0.008 0.000 0.914 271 V HN 1.171 nan 8.190 nan 0.000 0.487 272 G N 3.831 112.630 108.800 -0.002 0.000 2.225 272 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.254 272 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.254 272 G C 0.295 175.200 174.900 0.008 0.000 0.988 272 G CA 0.349 45.451 45.100 0.003 0.000 0.625 272 G HN 0.856 nan 8.290 nan 0.000 0.527 273 K N 1.853 122.261 120.400 0.014 0.000 2.297 273 K HA 0.464 4.782 4.320 -0.004 0.000 0.286 273 K C 0.441 177.067 176.600 0.044 0.000 1.053 273 K CA -0.292 56.010 56.287 0.026 0.000 0.940 273 K CB 0.612 33.131 32.500 0.032 0.000 1.019 273 K HN 0.352 nan 8.250 nan 0.000 0.475 274 E N 4.715 124.933 120.200 0.031 0.000 2.328 274 E HA -0.047 4.300 4.350 -0.004 0.000 0.265 274 E C -0.332 176.304 176.600 0.061 0.000 1.057 274 E CA -0.010 56.407 56.400 0.029 0.000 0.916 274 E CB 0.228 29.924 29.700 -0.006 0.000 0.993 274 E HN 0.760 nan 8.360 nan 0.000 0.446 275 F N 4.602 124.500 119.950 -0.086 0.000 2.446 275 F HA 0.356 4.881 4.527 -0.004 0.000 0.292 275 F C 0.166 175.878 175.800 -0.147 0.000 1.096 275 F CA 0.678 58.617 58.000 -0.101 0.000 1.438 275 F CB 0.628 39.555 39.000 -0.122 0.000 1.107 275 F HN 0.495 nan 8.300 nan 0.000 0.546 276 A N -0.461 122.243 122.820 -0.193 0.000 2.602 276 A HA 0.652 4.970 4.320 -0.004 0.000 0.290 276 A C -1.078 176.408 177.584 -0.163 0.000 1.114 276 A CA -0.045 51.807 52.037 -0.308 0.000 0.683 276 A CB 0.794 19.379 19.000 -0.692 0.000 1.281 276 A HN 0.278 nan 8.150 nan 0.000 0.416 277 S N 0.130 115.768 115.700 -0.103 0.000 2.564 277 S HA 0.887 5.355 4.470 -0.004 0.000 0.274 277 S C -1.359 173.233 174.600 -0.013 0.000 1.124 277 S CA -0.642 57.523 58.200 -0.058 0.000 0.869 277 S CB 2.135 65.304 63.200 -0.052 0.000 1.105 277 S HN 0.703 nan 8.310 nan 0.000 0.472 278 E N 0.863 121.054 120.200 -0.014 0.000 2.383 278 E HA 0.540 4.888 4.350 -0.004 0.000 0.275 278 E C -3.068 173.503 176.600 -0.049 0.000 0.918 278 E CA -2.109 54.296 56.400 0.007 0.000 0.764 278 E CB 2.208 31.941 29.700 0.055 0.000 1.252 278 E HN 0.439 nan 8.360 nan 0.000 0.449 279 P HA 0.110 nan 4.420 nan 0.000 0.269 279 P C -0.404 176.753 177.300 -0.239 0.000 1.209 279 P CA -0.184 62.785 63.100 -0.218 0.000 0.776 279 P CB 0.600 32.125 31.700 -0.292 0.000 0.876 280 V N 2.014 121.722 119.914 -0.343 0.000 2.735 280 V HA 0.404 4.521 4.120 -0.004 0.000 0.310 280 V C -0.612 175.209 176.094 -0.455 0.000 1.061 280 V CA -0.515 61.647 62.300 -0.229 0.000 0.913 280 V CB 1.738 33.516 31.823 -0.075 0.000 1.005 280 V HN 0.534 nan 8.190 nan 0.000 0.428 281 W N 3.294 124.541 121.300 -0.088 0.000 2.512 281 W HA 0.724 5.382 4.660 -0.004 0.000 0.335 281 W C 0.217 176.530 176.519 -0.342 0.000 1.088 281 W CA -0.379 56.704 57.345 -0.437 0.000 1.236 281 W CB 0.720 29.674 29.460 -0.844 0.000 1.307 281 W HN 0.590 nan 8.180 nan 0.000 0.567 282 F N -0.403 119.658 119.950 0.186 0.000 2.794 282 F HA -0.178 4.346 4.527 -0.004 0.000 0.335 282 F C 0.884 176.717 175.800 0.055 0.000 0.653 282 F CA 0.296 58.350 58.000 0.091 0.000 1.266 282 F CB -1.899 37.132 39.000 0.052 0.000 1.666 282 F HN 0.441 nan 8.300 nan 0.000 0.314 283 G N 0.551 109.435 108.800 0.141 0.000 2.488 283 G HA2 0.470 4.427 3.960 -0.004 0.000 0.318 283 G HA3 0.470 4.427 3.960 -0.004 0.000 0.318 283 G C 0.500 175.429 174.900 0.048 0.000 1.188 283 G CA 0.134 45.288 45.100 0.089 0.000 0.944 283 G HN 0.211 nan 8.290 nan 0.000 0.495 284 D N -1.466 118.956 120.400 0.038 0.000 2.363 284 D HA 0.037 4.674 4.640 -0.004 0.000 0.226 284 D C 0.665 176.965 176.300 -0.001 0.000 1.020 284 D CA 0.168 54.180 54.000 0.019 0.000 0.892 284 D CB 0.138 40.951 40.800 0.021 0.000 0.900 284 D HN 0.117 nan 8.370 nan 0.000 0.531 285 S N -0.464 115.229 115.700 -0.012 0.000 2.599 285 S HA 0.294 4.761 4.470 -0.004 0.000 0.287 285 S C -0.181 174.377 174.600 -0.070 0.000 1.105 285 S CA -0.824 57.355 58.200 -0.035 0.000 0.899 285 S CB 2.168 65.350 63.200 -0.030 0.000 1.100 285 S HN -0.129 nan 8.310 nan 0.000 0.482 286 D N 0.652 120.993 120.400 -0.097 0.000 2.333 286 D HA 0.145 4.782 4.640 -0.004 0.000 0.208 286 D C 0.261 176.450 176.300 -0.185 0.000 0.984 286 D CA 0.738 54.639 54.000 -0.165 0.000 0.873 286 D CB 0.321 41.027 40.800 -0.158 0.000 0.935 286 D HN 0.317 nan 8.370 nan 0.000 0.521 287 R N -0.299 120.129 120.500 -0.121 0.000 2.740 287 R HA 0.731 5.068 4.340 -0.004 0.000 0.273 287 R C -1.063 175.199 176.300 -0.064 0.000 0.998 287 R CA -0.811 55.227 56.100 -0.103 0.000 0.900 287 R CB 2.329 32.576 30.300 -0.089 0.000 1.223 287 R HN -0.113 nan 8.270 nan 0.000 0.466 288 A N 1.010 123.800 122.820 -0.050 0.000 2.312 288 A HA 0.487 4.805 4.320 -0.004 0.000 0.326 288 A C -0.393 177.171 177.584 -0.033 0.000 1.172 288 A CA -0.419 51.601 52.037 -0.028 0.000 0.821 288 A CB 1.585 20.578 19.000 -0.011 0.000 1.166 288 A HN 0.490 nan 8.150 nan 0.000 0.493 289 S N 1.795 117.479 115.700 -0.026 0.000 2.457 289 S HA 0.644 5.111 4.470 -0.004 0.000 0.289 289 S C -0.616 173.967 174.600 -0.027 0.000 1.163 289 S CA -0.466 57.717 58.200 -0.029 0.000 1.078 289 S CB -0.378 62.809 63.200 -0.020 0.000 0.987 289 S HN 0.519 nan 8.310 nan 0.000 0.482 290 L N 4.450 125.649 121.223 -0.039 0.000 2.362 290 L HA 0.858 5.196 4.340 -0.004 0.000 0.271 290 L C 0.764 177.630 176.870 -0.006 0.000 1.002 290 L CA -0.660 54.154 54.840 -0.043 0.000 0.818 290 L CB 1.971 43.971 42.059 -0.100 0.000 1.298 290 L HN 0.871 nan 8.230 nan 0.000 0.420 291 G N 1.406 110.198 108.800 -0.013 0.000 2.795 291 G HA2 0.545 4.502 3.960 -0.004 0.000 0.127 291 G HA3 0.545 4.502 3.960 -0.004 0.000 0.127 291 G C -1.213 173.655 174.900 -0.053 0.000 1.203 291 G CA 0.155 45.252 45.100 -0.005 0.000 1.145 291 G HN 0.550 nan 8.290 nan 0.000 0.580 292 V N -1.312 118.577 119.914 -0.041 0.000 3.001 292 V HA 0.740 4.858 4.120 -0.004 0.000 0.314 292 V C -0.179 175.900 176.094 -0.025 0.000 1.099 292 V CA 0.119 62.392 62.300 -0.043 0.000 0.989 292 V CB 2.065 33.857 31.823 -0.052 0.000 1.040 292 V HN 0.806 nan 8.190 nan 0.000 0.434 293 D N -0.278 120.110 120.400 -0.020 0.000 2.395 293 D HA 0.228 4.866 4.640 -0.004 0.000 0.213 293 D C 0.162 176.458 176.300 -0.008 0.000 1.110 293 D CA 0.065 54.059 54.000 -0.010 0.000 0.835 293 D CB 0.354 41.151 40.800 -0.005 0.000 0.965 293 D HN 0.720 nan 8.370 nan 0.000 0.505 294 K N 0.527 120.918 120.400 -0.014 0.000 2.550 294 K HA 0.191 4.509 4.320 -0.004 0.000 0.252 294 K C -1.438 175.141 176.600 -0.034 0.000 0.943 294 K CA -0.673 55.608 56.287 -0.009 0.000 0.806 294 K CB 1.540 34.039 32.500 -0.001 0.000 1.289 294 K HN -0.283 nan 8.250 nan 0.000 0.435 295 D N 2.044 122.420 120.400 -0.040 0.000 2.525 295 D HA -0.008 4.629 4.640 -0.004 0.000 0.235 295 D C -0.296 175.873 176.300 -0.220 0.000 1.137 295 D CA 0.279 54.192 54.000 -0.145 0.000 0.868 295 D CB 0.857 41.565 40.800 -0.154 0.000 1.180 295 D HN 0.139 nan 8.370 nan 0.000 0.465 296 V N 3.897 123.616 119.914 -0.324 0.000 2.385 296 V HA 0.144 4.261 4.120 -0.004 0.000 0.269 296 V C -0.391 175.390 176.094 -0.522 0.000 1.043 296 V CA -0.391 61.717 62.300 -0.320 0.000 0.906 296 V CB -0.192 31.463 31.823 -0.280 0.000 0.995 296 V HN 0.345 nan 8.190 nan 0.000 0.467 297 Y N 5.280 125.492 120.300 -0.146 0.000 2.341 297 Y HA 0.680 5.227 4.550 -0.005 0.000 0.338 297 Y C 0.025 175.826 175.900 -0.166 0.000 0.965 297 Y CA -0.693 57.327 58.100 -0.134 0.000 1.108 297 Y CB 1.663 40.066 38.460 -0.095 0.000 1.180 297 Y HN 0.434 nan 8.280 nan 0.000 0.458 298 L N 2.768 123.964 121.223 -0.046 0.000 2.342 298 L HA 0.660 4.998 4.340 -0.004 0.000 0.271 298 L C -0.406 176.464 176.870 -0.001 0.000 1.008 298 L CA -0.886 53.906 54.840 -0.080 0.000 0.818 298 L CB 2.139 44.083 42.059 -0.192 0.000 1.296 298 L HN 0.516 nan 8.230 nan 0.000 0.427 299 T N 3.828 118.384 114.554 0.002 0.000 2.758 299 T HA 0.649 4.997 4.350 -0.004 0.000 0.285 299 T C -0.199 174.551 174.700 0.083 0.000 0.981 299 T CA -0.305 61.817 62.100 0.037 0.000 0.965 299 T CB 0.879 69.734 68.868 -0.022 0.000 0.927 299 T HN 0.486 nan 8.240 nan 0.000 0.448 300 I N 0.674 121.327 120.570 0.138 0.000 3.108 300 I HA 0.742 4.910 4.170 -0.004 0.000 0.312 300 I C -3.045 173.199 176.117 0.212 0.000 1.095 300 I CA -3.703 57.690 61.300 0.154 0.000 1.000 300 I CB 1.928 39.979 38.000 0.085 0.000 1.229 300 I HN 0.227 nan 8.210 nan 0.000 0.454 301 P HA 0.083 nan 4.420 nan 0.000 0.265 301 P C -0.895 176.386 177.300 -0.032 0.000 1.193 301 P CA -0.071 63.011 63.100 -0.031 0.000 0.765 301 P CB 0.408 32.081 31.700 -0.044 0.000 0.823 302 R N 2.771 123.213 120.500 -0.097 0.000 2.585 302 R HA 0.266 4.603 4.340 -0.004 0.000 0.275 302 R C 1.287 177.566 176.300 -0.035 0.000 1.018 302 R CA 1.393 57.463 56.100 -0.049 0.000 1.072 302 R CB -0.707 29.539 30.300 -0.090 0.000 0.953 302 R HN 0.812 nan 8.270 nan 0.000 0.419 303 G N 3.624 112.418 108.800 -0.010 0.000 2.234 303 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.235 303 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.235 303 G C 0.721 175.626 174.900 0.007 0.000 0.997 303 G CA 0.046 45.142 45.100 -0.006 0.000 0.623 303 G HN 0.576 nan 8.290 nan 0.000 0.514 304 R N 0.032 120.541 120.500 0.014 0.000 2.334 304 R HA 0.392 4.729 4.340 -0.004 0.000 0.220 304 R C 2.128 178.449 176.300 0.035 0.000 0.917 304 R CA 0.397 56.512 56.100 0.024 0.000 1.073 304 R CB -0.593 29.723 30.300 0.028 0.000 1.056 304 R HN 0.625 nan 8.270 nan 0.000 0.506 305 M N 1.705 121.326 119.600 0.035 0.000 2.106 305 M HA -0.256 4.222 4.480 -0.004 0.000 0.259 305 M C 1.962 178.289 176.300 0.044 0.000 1.068 305 M CA 1.925 57.249 55.300 0.041 0.000 1.100 305 M CB -0.072 32.549 32.600 0.036 0.000 1.351 305 M HN 0.044 nan 8.290 nan 0.000 0.404 306 K N -1.275 119.147 120.400 0.036 0.000 2.281 306 K HA -0.181 4.137 4.320 -0.004 0.000 0.203 306 K C 0.433 177.057 176.600 0.041 0.000 1.046 306 K CA 1.770 58.078 56.287 0.036 0.000 0.938 306 K CB -0.333 32.183 32.500 0.026 0.000 0.737 306 K HN 0.349 nan 8.250 nan 0.000 0.458 307 D N 0.580 121.007 120.400 0.044 0.000 2.369 307 D HA 0.067 4.705 4.640 -0.004 0.000 0.211 307 D C -0.175 176.164 176.300 0.065 0.000 1.077 307 D CA -0.151 53.878 54.000 0.048 0.000 0.842 307 D CB 0.139 40.963 40.800 0.040 0.000 0.947 307 D HN 0.088 nan 8.370 nan 0.000 0.509 308 L N 1.741 123.011 121.223 0.078 0.000 2.410 308 L HA 0.125 4.463 4.340 -0.004 0.000 0.273 308 L C -0.048 176.901 176.870 0.132 0.000 1.144 308 L CA 0.379 55.287 54.840 0.113 0.000 0.863 308 L CB 0.261 42.392 42.059 0.120 0.000 1.140 308 L HN -0.334 nan 8.230 nan 0.000 0.463 309 K N 4.410 124.896 120.400 0.144 0.000 2.267 309 K HA 0.860 5.178 4.320 -0.004 0.000 0.246 309 K C -1.065 175.629 176.600 0.157 0.000 0.954 309 K CA -0.633 55.732 56.287 0.130 0.000 0.824 309 K CB 1.997 34.547 32.500 0.083 0.000 1.167 309 K HN 0.628 nan 8.250 nan 0.000 0.431 310 A N 0.696 123.598 122.820 0.136 0.000 2.435 310 A HA 0.768 5.086 4.320 -0.004 0.000 0.304 310 A C -0.643 177.022 177.584 0.135 0.000 1.064 310 A CA -0.469 51.597 52.037 0.048 0.000 0.727 310 A CB 1.229 20.258 19.000 0.049 0.000 1.284 310 A HN 0.791 nan 8.150 nan 0.000 0.415 311 S N -0.255 115.508 115.700 0.104 0.000 2.752 311 S HA 0.908 5.376 4.470 -0.004 0.000 0.284 311 S C -1.001 173.754 174.600 0.259 0.000 1.189 311 S CA -0.408 57.897 58.200 0.176 0.000 0.835 311 S CB 1.104 64.319 63.200 0.025 0.000 1.192 311 S HN 1.986 nan 8.310 nan 0.000 0.506 312 Y N -1.333 119.011 120.300 0.072 0.000 2.638 312 Y HA 0.832 5.379 4.550 -0.005 0.000 0.335 312 Y C -1.081 174.832 175.900 0.022 0.000 1.155 312 Y CA -1.295 56.834 58.100 0.049 0.000 1.046 312 Y CB 0.882 39.432 38.460 0.151 0.000 1.303 312 Y HN 0.989 nan 8.280 nan 0.000 0.460 313 V N 0.479 120.475 119.914 0.136 0.000 2.864 313 V HA 0.775 4.893 4.120 -0.004 0.000 0.314 313 V C -1.152 175.036 176.094 0.157 0.000 1.073 313 V CA -1.268 61.061 62.300 0.048 0.000 0.956 313 V CB 1.816 33.647 31.823 0.014 0.000 1.023 313 V HN 0.903 nan 8.190 nan 0.000 0.435 314 L N 2.686 123.972 121.223 0.105 0.000 2.329 314 L HA 0.575 4.912 4.340 -0.004 0.000 0.279 314 L C 0.950 177.855 176.870 0.059 0.000 1.014 314 L CA -0.718 54.191 54.840 0.115 0.000 0.814 314 L CB 1.834 43.968 42.059 0.125 0.000 1.257 314 L HN 0.676 nan 8.230 nan 0.000 0.424 315 N N 0.185 118.915 118.700 0.050 0.000 2.188 315 N HA -0.054 4.683 4.740 -0.004 0.000 0.184 315 N C 0.005 175.525 175.510 0.017 0.000 1.018 315 N CA 0.724 53.791 53.050 0.028 0.000 0.858 315 N CB 0.147 38.648 38.487 0.023 0.000 0.989 315 N HN 0.479 nan 8.380 nan 0.000 0.426 316 S N -1.348 114.362 115.700 0.018 0.000 2.566 316 S HA 0.271 4.739 4.470 -0.004 0.000 0.298 316 S C 0.993 175.598 174.600 0.009 0.000 1.083 316 S CA -0.765 57.434 58.200 -0.002 0.000 0.978 316 S CB 2.469 65.652 63.200 -0.028 0.000 1.073 316 S HN 0.089 nan 8.310 nan 0.000 0.491 317 S N 0.985 116.684 115.700 -0.002 0.000 2.359 317 S HA -0.055 4.412 4.470 -0.004 0.000 0.224 317 S C 0.345 174.974 174.600 0.050 0.000 1.035 317 S CA 1.348 59.559 58.200 0.019 0.000 1.018 317 S CB -0.133 63.072 63.200 0.009 0.000 0.876 317 S HN 0.721 nan 8.310 nan 0.000 0.448 318 E N 0.057 120.267 120.200 0.016 0.000 2.256 318 E HA 0.450 4.798 4.350 -0.004 0.000 0.267 318 E C -1.324 175.292 176.600 0.027 0.000 0.892 318 E CA -0.517 55.946 56.400 0.104 0.000 0.775 318 E CB 1.850 31.628 29.700 0.130 0.000 1.207 318 E HN 0.255 nan 8.360 nan 0.000 0.420 319 L N 3.092 124.428 121.223 0.188 0.000 2.276 319 L HA 0.330 4.667 4.340 -0.004 0.000 0.286 319 L C -0.282 176.835 176.870 0.413 0.000 1.061 319 L CA -0.188 54.757 54.840 0.175 0.000 0.807 319 L CB 0.334 42.469 42.059 0.127 0.000 1.177 319 L HN 0.456 nan 8.230 nan 0.000 0.429 320 H N 2.270 121.489 119.070 0.247 0.000 2.539 320 H HA 0.462 5.016 4.556 -0.004 0.000 0.332 320 H C -0.078 175.412 175.328 0.270 0.000 1.031 320 H CA -1.032 55.231 56.048 0.359 0.000 1.206 320 H CB 1.862 31.871 29.762 0.412 0.000 1.446 320 H HN 0.774 nan 8.280 nan 0.000 0.496 321 A N 5.055 128.114 122.820 0.399 0.000 2.445 321 A HA 0.195 4.512 4.320 -0.004 0.000 0.242 321 A C -2.132 175.580 177.584 0.214 0.000 1.075 321 A CA -1.123 51.062 52.037 0.247 0.000 0.777 321 A CB -0.182 18.939 19.000 0.203 0.000 1.013 321 A HN 0.483 nan 8.150 nan 0.000 0.493 322 P HA 0.383 nan 4.420 nan 0.000 0.280 322 P C -1.109 176.247 177.300 0.093 0.000 1.244 322 P CA -0.003 63.155 63.100 0.097 0.000 0.784 322 P CB 0.793 32.531 31.700 0.063 0.000 0.913 323 L N 3.089 124.359 121.223 0.078 0.000 2.313 323 L HA 0.343 4.681 4.340 -0.004 0.000 0.283 323 L C 0.923 177.818 176.870 0.042 0.000 1.013 323 L CA -0.711 54.166 54.840 0.062 0.000 0.816 323 L CB 1.523 43.618 42.059 0.059 0.000 1.236 323 L HN 0.280 nan 8.230 nan 0.000 0.419 324 Q N 2.461 122.282 119.800 0.035 0.000 2.306 324 Q HA 0.232 4.569 4.340 -0.004 0.000 0.241 324 Q C -0.351 175.661 176.000 0.020 0.000 0.948 324 Q CA -0.628 55.190 55.803 0.025 0.000 0.886 324 Q CB 1.901 30.652 28.738 0.023 0.000 1.227 324 Q HN 0.386 nan 8.270 nan 0.000 0.457 325 K N 1.282 121.691 120.400 0.015 0.000 2.489 325 K HA -0.118 4.199 4.320 -0.004 0.000 0.278 325 K C -0.255 176.350 176.600 0.009 0.000 1.000 325 K CA 0.715 57.008 56.287 0.011 0.000 1.012 325 K CB 0.035 32.540 32.500 0.009 0.000 0.903 325 K HN 0.705 nan 8.250 nan 0.000 0.485 326 N N 1.387 120.090 118.700 0.006 0.000 2.800 326 N HA -0.263 4.474 4.740 -0.004 0.000 0.250 326 N C -0.744 174.770 175.510 0.006 0.000 1.078 326 N CA 0.529 53.582 53.050 0.004 0.000 0.804 326 N CB -0.694 37.795 38.487 0.004 0.000 1.135 326 N HN 0.682 nan 8.380 nan 0.000 0.565 327 Q N 1.728 121.534 119.800 0.010 0.000 2.289 327 Q HA 0.275 4.612 4.340 -0.004 0.000 0.273 327 Q C 0.190 176.197 176.000 0.011 0.000 1.029 327 Q CA -0.334 55.477 55.803 0.014 0.000 0.896 327 Q CB 0.826 29.578 28.738 0.022 0.000 1.182 327 Q HN 0.232 nan 8.270 nan 0.000 0.385 328 V N 3.016 122.936 119.914 0.010 0.000 2.488 328 V HA 0.267 4.385 4.120 -0.004 0.000 0.277 328 V C 0.441 176.543 176.094 0.015 0.000 1.046 328 V CA 0.091 62.396 62.300 0.008 0.000 0.986 328 V CB 0.967 32.794 31.823 0.007 0.000 0.989 328 V HN 0.732 nan 8.190 nan 0.000 0.475 329 V N 1.645 121.569 119.914 0.017 0.000 3.398 329 V HA 0.887 5.005 4.120 -0.004 0.000 0.298 329 V C 0.675 176.795 176.094 0.044 0.000 1.496 329 V CA 0.646 62.964 62.300 0.029 0.000 1.044 329 V CB -0.399 31.444 31.823 0.032 0.000 0.880 329 V HN 1.586 nan 8.190 nan 0.000 0.443 330 G N -0.398 108.425 108.800 0.039 0.000 2.335 330 G HA2 0.524 4.482 3.960 -0.004 0.000 0.291 330 G HA3 0.524 4.482 3.960 -0.004 0.000 0.291 330 G C -1.250 173.674 174.900 0.040 0.000 1.261 330 G CA 0.232 45.370 45.100 0.063 0.000 0.871 330 G HN 0.206 nan 8.290 nan 0.000 0.491 331 T N 0.498 115.086 114.554 0.057 0.000 2.952 331 T HA 0.579 4.927 4.350 -0.004 0.000 0.305 331 T C -0.463 174.239 174.700 0.004 0.000 1.064 331 T CA -0.271 61.838 62.100 0.015 0.000 1.008 331 T CB 1.520 70.397 68.868 0.015 0.000 1.078 331 T HN 0.520 nan 8.240 nan 0.000 0.459 332 I N 3.449 123.951 120.570 -0.113 0.000 2.331 332 I HA 0.337 4.505 4.170 -0.004 0.000 0.292 332 I C -0.078 175.863 176.117 -0.294 0.000 0.998 332 I CA -0.818 60.306 61.300 -0.294 0.000 1.267 332 I CB 0.840 38.433 38.000 -0.678 0.000 1.386 332 I HN 0.432 nan 8.210 nan 0.000 0.476 333 N N 6.670 125.203 118.700 -0.278 0.000 2.424 333 N HA 0.412 5.149 4.740 -0.004 0.000 0.271 333 N C -1.074 174.245 175.510 -0.319 0.000 0.985 333 N CA -0.328 52.615 53.050 -0.178 0.000 0.921 333 N CB 1.471 39.924 38.487 -0.057 0.000 1.149 333 N HN 0.285 nan 8.380 nan 0.000 0.492 334 F N 1.099 121.059 119.950 0.015 0.000 2.420 334 F HA 0.356 4.880 4.527 -0.005 0.000 0.342 334 F C 0.887 176.708 175.800 0.035 0.000 1.113 334 F CA -0.518 57.498 58.000 0.028 0.000 1.059 334 F CB 1.317 40.322 39.000 0.008 0.000 1.128 334 F HN 0.074 nan 8.300 nan 0.000 0.475 335 Q N 3.789 123.703 119.800 0.191 0.000 2.394 335 Q HA 0.703 5.040 4.340 -0.004 0.000 0.273 335 Q C -1.335 174.733 176.000 0.113 0.000 1.089 335 Q CA -1.018 54.857 55.803 0.121 0.000 0.812 335 Q CB 3.483 32.267 28.738 0.076 0.000 1.353 335 Q HN 0.605 nan 8.270 nan 0.000 0.438 336 L N 1.796 123.072 121.223 0.087 0.000 2.410 336 L HA 0.317 4.655 4.340 -0.004 0.000 0.270 336 L C -0.904 175.998 176.870 0.054 0.000 0.983 336 L CA -0.491 54.391 54.840 0.071 0.000 0.822 336 L CB 1.903 44.004 42.059 0.070 0.000 1.285 336 L HN 0.720 nan 8.230 nan 0.000 0.409 337 D N 3.013 123.440 120.400 0.045 0.000 2.772 337 D HA -0.184 4.453 4.640 -0.004 0.000 0.233 337 D C 1.019 177.339 176.300 0.032 0.000 1.143 337 D CA 1.429 55.450 54.000 0.035 0.000 0.700 337 D CB -0.878 39.941 40.800 0.032 0.000 1.076 337 D HN 1.108 nan 8.370 nan 0.000 0.430 338 G N -0.372 108.449 108.800 0.034 0.000 2.179 338 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.257 338 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.257 338 G C 0.223 175.141 174.900 0.030 0.000 1.010 338 G CA 1.007 46.124 45.100 0.029 0.000 0.736 338 G HN 0.596 nan 8.290 nan 0.000 0.513 339 K N 0.331 120.754 120.400 0.038 0.000 2.378 339 K HA 0.620 4.938 4.320 -0.004 0.000 0.252 339 K C 0.224 176.855 176.600 0.051 0.000 0.931 339 K CA -0.405 55.906 56.287 0.039 0.000 0.794 339 K CB 1.169 33.692 32.500 0.038 0.000 1.181 339 K HN -0.012 nan 8.250 nan 0.000 0.425 340 T N 5.050 119.633 114.554 0.048 0.000 2.817 340 T HA 0.141 4.489 4.350 -0.004 0.000 0.295 340 T C 1.275 176.019 174.700 0.072 0.000 0.958 340 T CA -0.020 62.117 62.100 0.063 0.000 1.157 340 T CB -0.084 68.813 68.868 0.047 0.000 0.898 340 T HN 0.644 nan 8.240 nan 0.000 0.536 341 I N -0.537 120.092 120.570 0.099 0.000 3.708 341 I HA 0.462 4.630 4.170 -0.004 0.000 0.302 341 I C 0.251 176.423 176.117 0.091 0.000 1.255 341 I CA 0.046 61.399 61.300 0.088 0.000 1.362 341 I CB 0.445 38.498 38.000 0.088 0.000 1.100 341 I HN 0.291 nan 8.210 nan 0.000 0.434 342 E N 1.663 121.947 120.200 0.139 0.000 2.352 342 E HA 0.478 4.826 4.350 -0.004 0.000 0.280 342 E C -1.459 175.274 176.600 0.221 0.000 0.930 342 E CA -0.450 56.039 56.400 0.149 0.000 0.765 342 E CB 2.346 32.116 29.700 0.116 0.000 1.219 342 E HN 0.259 nan 8.360 nan 0.000 0.434 343 Q N 1.503 121.395 119.800 0.154 0.000 2.375 343 Q HA 0.612 4.949 4.340 -0.004 0.000 0.271 343 Q C -0.569 175.500 176.000 0.115 0.000 1.074 343 Q CA -1.029 54.847 55.803 0.122 0.000 0.808 343 Q CB 2.645 31.416 28.738 0.055 0.000 1.327 343 Q HN 0.151 nan 8.270 nan 0.000 0.441 344 R N 1.228 121.786 120.500 0.096 0.000 2.725 344 R HA 0.519 4.856 4.340 -0.004 0.000 0.277 344 R C -2.815 173.482 176.300 -0.005 0.000 0.987 344 R CA -2.389 53.747 56.100 0.059 0.000 0.901 344 R CB 1.261 31.627 30.300 0.111 0.000 1.207 344 R HN 0.416 nan 8.270 nan 0.000 0.463 345 P HA 0.073 nan 4.420 nan 0.000 0.268 345 P C -0.509 176.763 177.300 -0.047 0.000 1.204 345 P CA -0.433 62.655 63.100 -0.019 0.000 0.768 345 P CB 0.467 32.162 31.700 -0.009 0.000 0.842 346 L N 5.885 127.079 121.223 -0.049 0.000 2.275 346 L HA 0.504 4.841 4.340 -0.004 0.000 0.288 346 L C -0.447 176.401 176.870 -0.037 0.000 1.046 346 L CA -0.376 54.422 54.840 -0.070 0.000 0.805 346 L CB 0.863 42.882 42.059 -0.067 0.000 1.193 346 L HN 0.243 nan 8.230 nan 0.000 0.426 347 V N 3.154 123.045 119.914 -0.038 0.000 3.040 347 V HA 0.651 4.769 4.120 -0.004 0.000 0.312 347 V C -0.516 175.568 176.094 -0.016 0.000 1.115 347 V CA -0.935 61.353 62.300 -0.019 0.000 0.998 347 V CB 1.857 33.672 31.823 -0.013 0.000 1.042 347 V HN 0.402 nan 8.190 nan 0.000 0.433 348 V N 3.698 123.610 119.914 -0.005 0.000 2.508 348 V HA 0.180 4.298 4.120 -0.004 0.000 0.281 348 V C 1.249 177.342 176.094 -0.002 0.000 1.041 348 V CA 0.140 62.439 62.300 -0.002 0.000 1.016 348 V CB 0.770 32.599 31.823 0.010 0.000 0.984 348 V HN 0.876 nan 8.190 nan 0.000 0.478 349 L N 3.599 124.819 121.223 -0.004 0.000 2.307 349 L HA 0.145 4.482 4.340 -0.004 0.000 0.211 349 L C 0.712 177.583 176.870 0.000 0.000 1.099 349 L CA 0.849 55.687 54.840 -0.002 0.000 0.816 349 L CB -0.010 42.047 42.059 -0.003 0.000 0.952 349 L HN 0.686 nan 8.230 nan 0.000 0.455 350 Q N 0.323 120.123 119.800 0.001 0.000 2.305 350 Q HA 0.235 4.573 4.340 -0.004 0.000 0.271 350 Q C -0.872 175.132 176.000 0.007 0.000 1.046 350 Q CA -0.494 55.311 55.803 0.003 0.000 0.798 350 Q CB 2.161 30.900 28.738 0.000 0.000 1.286 350 Q HN 0.152 nan 8.270 nan 0.000 0.435 351 E N 2.837 123.044 120.200 0.011 0.000 2.442 351 E HA 0.149 4.497 4.350 -0.004 0.000 0.262 351 E C -0.728 175.884 176.600 0.018 0.000 1.004 351 E CA 0.232 56.642 56.400 0.017 0.000 0.928 351 E CB 0.590 30.300 29.700 0.017 0.000 0.937 351 E HN 0.456 nan 8.360 nan 0.000 0.446 352 I N 4.354 124.940 120.570 0.027 0.000 2.437 352 I HA 0.251 4.418 4.170 -0.004 0.000 0.279 352 I C -2.148 173.996 176.117 0.045 0.000 1.028 352 I CA -2.593 58.725 61.300 0.031 0.000 1.142 352 I CB 1.498 39.516 38.000 0.031 0.000 1.266 352 I HN 0.474 nan 8.210 nan 0.000 0.461 353 P HA 0.147 nan 4.420 nan 0.000 0.274 353 P C -0.426 176.911 177.300 0.062 0.000 1.256 353 P CA -0.364 62.763 63.100 0.045 0.000 0.795 353 P CB 0.683 32.403 31.700 0.033 0.000 1.038 354 E N -0.310 119.930 120.200 0.067 0.000 2.437 354 E HA 0.164 4.511 4.350 -0.004 0.000 0.263 354 E C 1.069 177.711 176.600 0.070 0.000 1.030 354 E CA 0.065 56.517 56.400 0.086 0.000 0.934 354 E CB 0.114 29.851 29.700 0.063 0.000 0.943 354 E HN 0.505 nan 8.360 nan 0.000 0.444 355 G N 0.000 108.852 108.800 0.087 0.000 5.446 355 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 355 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 355 G CA 0.000 45.138 45.100 0.063 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925