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 3kly_1_D DATA FIRST_RESID 27 DATA SEQUENCE KKAAYKSFLL AISAGIQIGI AFVFYTVVTT GAHDMPYGVT KLLGGLAFSL DATA SEQUENCE GLILVVITGG ELFTSSVLIL VAKASGKISW KELVRNWTVV YFGNLCGSII DATA SEQUENCE LVFIMLATRQ FMEDGGQLGL NAMAISQHKL HHTFLQAFAL GLMCNILVCL DATA SEQUENCE AVWMTFSARS LTDKVMVLIL PVAMFVSSGF EHCIANMFQV PMAIGIKYFA DATA SEQUENCE PESFWAMTGA NIAQYADLNF VNFIVNNLIP VTLGNIVGGG VFVGMWYWLI DATA SEQUENCE YL 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.710 176.600 0.184 0.000 0.988 27 K CA 0.000 56.359 56.287 0.121 0.000 0.838 27 K CB 0.000 32.586 32.500 0.144 0.000 1.064 28 K N 0.568 121.046 120.400 0.129 0.000 2.442 28 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 28 K C 1.626 178.314 176.600 0.148 0.000 1.044 28 K CA 1.056 57.423 56.287 0.133 0.000 0.948 28 K CB 0.141 32.681 32.500 0.065 0.000 0.762 28 K HN 0.239 nan 8.250 nan 0.000 0.472 29 A N 1.348 124.240 122.820 0.120 0.000 1.878 29 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 29 A C 2.370 180.017 177.584 0.104 0.000 1.192 29 A CA 1.186 53.280 52.037 0.094 0.000 0.619 29 A CB -0.458 18.579 19.000 0.062 0.000 0.837 29 A HN 0.263 nan 8.150 nan 0.000 0.446 30 A N -1.099 121.778 122.820 0.095 0.000 1.883 30 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 30 A C 2.090 179.713 177.584 0.065 0.000 1.186 30 A CA 1.668 53.729 52.037 0.041 0.000 0.624 30 A CB -0.913 18.061 19.000 -0.044 0.000 0.822 30 A HN 0.560 nan 8.150 nan 0.000 0.444 31 Y N 0.077 120.439 120.300 0.103 0.000 2.181 31 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 31 Y C 2.483 178.489 175.900 0.178 0.000 1.146 31 Y CA 2.109 60.305 58.100 0.159 0.000 1.164 31 Y CB -0.164 38.361 38.460 0.109 0.000 0.982 31 Y HN 0.359 nan 8.280 nan 0.000 0.515 32 K N -0.511 120.045 120.400 0.261 0.000 2.063 32 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 32 K C 2.500 179.177 176.600 0.128 0.000 1.048 32 K CA 1.643 58.026 56.287 0.160 0.000 0.928 32 K CB -0.377 32.187 32.500 0.108 0.000 0.713 32 K HN 0.205 nan 8.250 nan 0.000 0.442 33 S N -0.243 115.534 115.700 0.129 0.000 2.402 33 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 33 S C 1.683 176.370 174.600 0.145 0.000 1.021 33 S CA 0.851 59.112 58.200 0.101 0.000 0.974 33 S CB -0.441 62.809 63.200 0.083 0.000 0.800 33 S HN 0.474 nan 8.310 nan 0.000 0.484 34 F N 2.129 122.094 119.950 0.025 0.000 2.146 34 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 34 F C 1.768 177.593 175.800 0.041 0.000 1.096 34 F CA 1.205 59.223 58.000 0.030 0.000 1.275 34 F CB -0.477 38.521 39.000 -0.004 0.000 1.008 34 F HN 0.182 nan 8.300 nan 0.000 0.480 35 L N -0.343 120.873 121.223 -0.012 0.000 2.056 35 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 35 L C 2.408 179.207 176.870 -0.118 0.000 1.078 35 L CA 1.224 55.995 54.840 -0.114 0.000 0.749 35 L CB -0.813 41.257 42.059 0.019 0.000 0.901 35 L HN 0.184 nan 8.230 nan 0.000 0.433 36 L N -0.606 120.588 121.223 -0.048 0.000 2.376 36 L HA -0.106 4.233 4.340 -0.000 0.000 0.219 36 L C 2.680 179.512 176.870 -0.064 0.000 1.133 36 L CA 0.655 55.469 54.840 -0.044 0.000 0.816 36 L CB -0.562 41.490 42.059 -0.013 0.000 0.933 36 L HN 0.214 nan 8.230 nan 0.000 0.449 37 A N 0.167 122.938 122.820 -0.082 0.000 1.935 37 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 37 A C 2.186 179.682 177.584 -0.147 0.000 1.178 37 A CA 0.739 52.730 52.037 -0.077 0.000 0.640 37 A CB -0.345 18.649 19.000 -0.010 0.000 0.825 37 A HN 0.272 nan 8.150 nan 0.000 0.447 38 I N -0.373 120.032 120.570 -0.275 0.000 2.226 38 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 38 I C 2.859 178.875 176.117 -0.168 0.000 1.100 38 I CA 1.524 62.654 61.300 -0.282 0.000 1.374 38 I CB -0.189 37.573 38.000 -0.397 0.000 1.057 38 I HN 0.435 nan 8.210 nan 0.000 0.413 39 S N 0.736 116.352 115.700 -0.141 0.000 2.353 39 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 39 S C 2.240 176.787 174.600 -0.089 0.000 1.035 39 S CA 1.597 59.736 58.200 -0.101 0.000 1.025 39 S CB -0.257 62.895 63.200 -0.080 0.000 0.902 39 S HN 0.470 nan 8.310 nan 0.000 0.440 40 A N 0.738 123.513 122.820 -0.075 0.000 1.933 40 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 40 A C 2.358 179.906 177.584 -0.060 0.000 1.175 40 A CA 1.807 53.810 52.037 -0.057 0.000 0.628 40 A CB -1.642 17.342 19.000 -0.028 0.000 0.814 40 A HN 0.665 nan 8.150 nan 0.000 0.444 41 G N 0.092 108.854 108.800 -0.063 0.000 2.418 41 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 41 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 41 G C 1.512 176.366 174.900 -0.077 0.000 1.158 41 G CA 1.127 46.197 45.100 -0.051 0.000 0.771 41 G HN 0.487 nan 8.290 nan 0.000 0.545 42 I N 0.208 120.718 120.570 -0.100 0.000 2.226 42 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 42 I C 3.004 179.018 176.117 -0.172 0.000 1.100 42 I CA 1.178 62.401 61.300 -0.129 0.000 1.374 42 I CB -0.217 37.717 38.000 -0.110 0.000 1.057 42 I HN 0.232 nan 8.210 nan 0.000 0.413 43 Q N 0.155 119.868 119.800 -0.146 0.000 2.123 43 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 43 Q C 2.293 178.164 176.000 -0.215 0.000 0.966 43 Q CA 1.098 56.803 55.803 -0.163 0.000 0.845 43 Q CB 0.128 28.793 28.738 -0.122 0.000 0.907 43 Q HN 0.425 nan 8.270 nan 0.000 0.439 44 I N 0.302 120.759 120.570 -0.189 0.000 2.353 44 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 44 I C 2.248 178.201 176.117 -0.274 0.000 1.119 44 I CA 1.370 62.531 61.300 -0.231 0.000 1.417 44 I CB -1.485 36.447 38.000 -0.113 0.000 1.078 44 I HN 0.246 nan 8.210 nan 0.000 0.421 45 G N 1.228 109.867 108.800 -0.268 0.000 2.418 45 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 45 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 45 G C 1.836 176.328 174.900 -0.681 0.000 1.158 45 G CA 0.388 45.147 45.100 -0.568 0.000 0.771 45 G HN 0.321 nan 8.290 nan 0.000 0.545 46 I N 1.428 121.722 120.570 -0.460 0.000 2.248 46 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 46 I C 3.208 179.166 176.117 -0.265 0.000 1.107 46 I CA 1.042 62.140 61.300 -0.337 0.000 1.373 46 I CB -0.060 37.788 38.000 -0.252 0.000 1.055 46 I HN 0.265 nan 8.210 nan 0.000 0.418 47 A N 0.032 122.609 122.820 -0.404 0.000 1.930 47 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 47 A C 2.097 179.435 177.584 -0.411 0.000 1.175 47 A CA 1.245 52.924 52.037 -0.598 0.000 0.627 47 A CB -0.738 17.424 19.000 -1.397 0.000 0.815 47 A HN 0.334 nan 8.150 nan 0.000 0.443 48 F N 0.152 119.935 119.950 -0.278 0.000 2.186 48 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 48 F C 2.436 178.381 175.800 0.242 0.000 1.090 48 F CA 0.871 58.974 58.000 0.173 0.000 1.307 48 F CB -0.428 38.779 39.000 0.345 0.000 1.019 48 F HN 0.030 nan 8.300 nan 0.000 0.489 49 V N -0.518 119.555 119.914 0.265 0.000 2.287 49 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 49 V C 2.314 178.582 176.094 0.289 0.000 1.053 49 V CA 1.678 64.118 62.300 0.234 0.000 1.027 49 V CB -0.866 30.973 31.823 0.027 0.000 0.646 49 V HN 0.228 nan 8.190 nan 0.000 0.447 50 F N 0.248 120.226 119.950 0.047 0.000 2.069 50 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 50 F C 2.442 178.308 175.800 0.110 0.000 1.113 50 F CA 1.782 59.800 58.000 0.030 0.000 1.214 50 F CB -1.147 37.825 39.000 -0.047 0.000 0.978 50 F HN 0.300 nan 8.300 nan 0.000 0.474 51 Y N 0.986 121.409 120.300 0.204 0.000 2.151 51 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 51 Y C 2.456 178.466 175.900 0.183 0.000 1.166 51 Y CA 2.759 60.945 58.100 0.144 0.000 1.163 51 Y CB -0.829 37.810 38.460 0.297 0.000 0.974 51 Y HN 0.049 nan 8.280 nan 0.000 0.511 52 T N -0.439 114.374 114.554 0.432 0.000 2.777 52 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 52 T C 2.046 176.817 174.700 0.118 0.000 1.040 52 T CA 1.537 63.805 62.100 0.281 0.000 1.141 52 T CB -0.728 68.331 68.868 0.320 0.000 0.868 52 T HN 0.211 nan 8.240 nan 0.000 0.444 53 V N 1.233 121.234 119.914 0.146 0.000 2.261 53 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 53 V C 2.673 178.780 176.094 0.022 0.000 1.047 53 V CA 1.431 63.791 62.300 0.100 0.000 1.015 53 V CB -0.697 31.218 31.823 0.153 0.000 0.642 53 V HN 0.299 nan 8.190 nan 0.000 0.446 54 V N 0.854 120.758 119.914 -0.016 0.000 2.490 54 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 54 V C 2.410 178.386 176.094 -0.196 0.000 1.061 54 V CA 2.376 64.604 62.300 -0.119 0.000 1.064 54 V CB -0.959 30.724 31.823 -0.234 0.000 0.670 54 V HN 0.836 nan 8.190 nan 0.000 0.461 55 T N -3.837 110.557 114.554 -0.266 0.000 3.144 55 T HA 0.064 4.414 4.350 -0.000 0.000 0.249 55 T C 0.696 175.300 174.700 -0.160 0.000 1.089 55 T CA 0.072 62.005 62.100 -0.278 0.000 0.989 55 T CB -0.356 68.251 68.868 -0.434 0.000 0.992 55 T HN 0.347 nan 8.240 nan 0.000 0.540 56 T N 2.264 116.759 114.554 -0.098 0.000 2.851 56 T HA 0.484 4.833 4.350 -0.000 0.000 0.298 56 T C 1.330 175.956 174.700 -0.123 0.000 0.977 56 T CA 0.541 62.610 62.100 -0.052 0.000 1.126 56 T CB 0.547 69.419 68.868 0.007 0.000 0.916 56 T HN 0.671 nan 8.240 nan 0.000 0.529 57 G N 2.090 110.776 108.800 -0.190 0.000 2.147 57 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 57 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 57 G C 0.555 175.016 174.900 -0.732 0.000 1.005 57 G CA 0.058 44.895 45.100 -0.438 0.000 0.713 57 G HN 1.078 nan 8.290 nan 0.000 0.515 58 A N 0.304 122.738 122.820 -0.643 0.000 2.460 58 A HA 0.479 4.799 4.320 -0.000 0.000 0.258 58 A C 1.645 179.048 177.584 -0.301 0.000 1.300 58 A CA 0.872 52.680 52.037 -0.381 0.000 0.913 58 A CB -0.440 18.420 19.000 -0.232 0.000 1.031 58 A HN 0.697 nan 8.150 nan 0.000 0.512 59 H N 0.175 119.242 119.070 -0.006 0.000 2.422 59 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 59 H C 0.272 175.607 175.328 0.012 0.000 1.098 59 H CA 1.476 57.529 56.048 0.009 0.000 1.315 59 H CB -0.134 29.636 29.762 0.013 0.000 1.382 59 H HN 0.392 nan 8.280 nan 0.000 0.523 60 D N 0.244 120.687 120.400 0.071 0.000 2.350 60 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 60 D C 0.836 177.144 176.300 0.012 0.000 1.031 60 D CA 0.120 54.151 54.000 0.051 0.000 0.861 60 D CB 0.248 41.078 40.800 0.049 0.000 0.926 60 D HN 0.279 nan 8.370 nan 0.000 0.520 61 M N 1.064 120.651 119.600 -0.021 0.000 2.255 61 M HA 0.246 4.726 4.480 -0.000 0.000 0.336 61 M C -2.122 174.180 176.300 0.002 0.000 1.135 61 M CA -1.578 53.706 55.300 -0.027 0.000 1.145 61 M CB 0.560 33.120 32.600 -0.067 0.000 1.473 61 M HN -0.342 nan 8.290 nan 0.000 0.462 62 P HA -0.095 nan 4.420 nan 0.000 0.264 62 P C -0.087 177.249 177.300 0.059 0.000 1.183 62 P CA 0.288 63.414 63.100 0.044 0.000 0.763 62 P CB 0.203 31.919 31.700 0.027 0.000 0.807 63 Y N 3.918 124.207 120.300 -0.017 0.000 2.069 63 Y HA -0.287 4.263 4.550 -0.000 0.000 0.278 63 Y C 2.322 178.205 175.900 -0.028 0.000 1.175 63 Y CA 2.665 60.754 58.100 -0.019 0.000 1.134 63 Y CB -0.920 37.534 38.460 -0.009 0.000 0.965 63 Y HN 0.470 nan 8.280 nan 0.000 0.498 64 G N -0.749 108.124 108.800 0.122 0.000 2.422 64 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 64 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 64 G C 1.677 176.523 174.900 -0.090 0.000 1.146 64 G CA 1.235 46.340 45.100 0.009 0.000 0.769 64 G HN 0.398 nan 8.290 nan 0.000 0.547 65 V N 1.018 120.892 119.914 -0.067 0.000 2.343 65 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 65 V C 3.157 179.169 176.094 -0.135 0.000 1.051 65 V CA 2.345 64.594 62.300 -0.084 0.000 1.036 65 V CB -0.909 30.878 31.823 -0.058 0.000 0.654 65 V HN 0.382 nan 8.190 nan 0.000 0.451 66 T N -0.299 114.154 114.554 -0.168 0.000 2.684 66 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 66 T C 2.003 176.547 174.700 -0.261 0.000 1.036 66 T CA 1.271 63.241 62.100 -0.216 0.000 1.148 66 T CB -0.229 68.507 68.868 -0.221 0.000 0.863 66 T HN 0.324 nan 8.240 nan 0.000 0.436 67 K N 0.840 121.058 120.400 -0.303 0.000 2.097 67 K HA 0.032 4.351 4.320 -0.000 0.000 0.206 67 K C 2.262 178.762 176.600 -0.167 0.000 1.049 67 K CA 0.695 56.834 56.287 -0.247 0.000 0.933 67 K CB -0.782 31.508 32.500 -0.350 0.000 0.717 67 K HN 0.245 nan 8.250 nan 0.000 0.442 68 L N 1.428 122.552 121.223 -0.164 0.000 2.017 68 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 68 L C 2.127 178.911 176.870 -0.144 0.000 1.073 68 L CA 1.424 56.184 54.840 -0.134 0.000 0.745 68 L CB -0.565 41.431 42.059 -0.105 0.000 0.894 68 L HN 0.055 nan 8.230 nan 0.000 0.432 69 L N -0.668 120.456 121.223 -0.164 0.000 2.046 69 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 69 L C 2.518 179.245 176.870 -0.237 0.000 1.077 69 L CA 1.336 56.065 54.840 -0.186 0.000 0.747 69 L CB -1.363 40.586 42.059 -0.184 0.000 0.896 69 L HN 0.485 nan 8.230 nan 0.000 0.432 70 G N -0.470 108.164 108.800 -0.278 0.000 2.418 70 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 70 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 70 G C 1.580 176.488 174.900 0.014 0.000 1.158 70 G CA 0.730 45.633 45.100 -0.328 0.000 0.771 70 G HN 0.489 nan 8.290 nan 0.000 0.545 71 G N 0.950 109.736 108.800 -0.022 0.000 2.446 71 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 71 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 71 G C 1.825 176.652 174.900 -0.122 0.000 1.168 71 G CA 0.821 45.847 45.100 -0.124 0.000 0.771 71 G HN 0.424 nan 8.290 nan 0.000 0.551 72 L N 0.673 121.813 121.223 -0.138 0.000 2.046 72 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 72 L C 3.409 180.168 176.870 -0.184 0.000 1.077 72 L CA 1.060 55.818 54.840 -0.136 0.000 0.747 72 L CB -0.383 41.597 42.059 -0.132 0.000 0.896 72 L HN 0.312 nan 8.230 nan 0.000 0.432 73 A N -0.355 122.264 122.820 -0.334 0.000 1.898 73 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 73 A C 2.161 179.540 177.584 -0.341 0.000 1.181 73 A CA 1.315 52.923 52.037 -0.715 0.000 0.620 73 A CB -0.883 17.289 19.000 -1.380 0.000 0.819 73 A HN 0.374 nan 8.150 nan 0.000 0.442 74 F N 2.113 121.890 119.950 -0.289 0.000 2.236 74 F HA -0.230 4.297 4.527 -0.000 0.000 0.302 74 F C 2.700 178.401 175.800 -0.165 0.000 1.073 74 F CA 1.679 59.554 58.000 -0.208 0.000 1.336 74 F CB -0.170 38.634 39.000 -0.327 0.000 1.040 74 F HN 0.354 nan 8.300 nan 0.000 0.507 75 S N 0.097 115.830 115.700 0.055 0.000 2.419 75 S HA -0.252 4.218 4.470 -0.000 0.000 0.235 75 S C 2.047 176.648 174.600 0.000 0.000 1.019 75 S CA 1.198 59.421 58.200 0.038 0.000 0.982 75 S CB -1.151 62.052 63.200 0.004 0.000 0.789 75 S HN 0.456 nan 8.310 nan 0.000 0.490 76 L N 2.759 123.980 121.223 -0.003 0.000 2.081 76 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 76 L C 2.318 179.142 176.870 -0.077 0.000 1.080 76 L CA 1.992 56.834 54.840 0.004 0.000 0.754 76 L CB -1.403 40.725 42.059 0.114 0.000 0.893 76 L HN 0.354 nan 8.230 nan 0.000 0.433 77 G N -0.357 108.333 108.800 -0.183 0.000 2.459 77 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 77 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 77 G C 1.528 176.359 174.900 -0.114 0.000 1.183 77 G CA 0.988 45.944 45.100 -0.240 0.000 0.776 77 G HN 0.412 nan 8.290 nan 0.000 0.552 78 L N 0.661 121.859 121.223 -0.041 0.000 2.156 78 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 78 L C 2.660 179.522 176.870 -0.013 0.000 1.095 78 L CA 0.937 55.778 54.840 0.001 0.000 0.770 78 L CB -0.345 41.754 42.059 0.066 0.000 0.914 78 L HN 0.267 nan 8.230 nan 0.000 0.439 79 I N -1.216 119.343 120.570 -0.017 0.000 2.163 79 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 79 I C 2.319 178.419 176.117 -0.028 0.000 1.085 79 I CA 1.383 62.672 61.300 -0.018 0.000 1.347 79 I CB -0.289 37.703 38.000 -0.013 0.000 1.044 79 I HN 0.234 nan 8.210 nan 0.000 0.408 80 L N -0.235 120.961 121.223 -0.044 0.000 2.017 80 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 80 L C 2.611 179.454 176.870 -0.045 0.000 1.073 80 L CA 1.200 56.009 54.840 -0.052 0.000 0.745 80 L CB -0.695 41.318 42.059 -0.076 0.000 0.894 80 L HN 0.088 nan 8.230 nan 0.000 0.432 81 V N -0.574 119.312 119.914 -0.046 0.000 2.255 81 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 81 V C 2.430 178.512 176.094 -0.019 0.000 1.051 81 V CA 1.775 64.054 62.300 -0.034 0.000 1.018 81 V CB -0.383 31.422 31.823 -0.029 0.000 0.641 81 V HN 0.192 nan 8.190 nan 0.000 0.445 82 V N -0.175 119.731 119.914 -0.014 0.000 2.295 82 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 82 V C 2.166 178.260 176.094 0.000 0.000 1.049 82 V CA 2.372 64.670 62.300 -0.003 0.000 1.024 82 V CB -0.497 31.320 31.823 -0.010 0.000 0.648 82 V HN 0.444 nan 8.190 nan 0.000 0.447 83 I N 0.858 121.423 120.570 -0.009 0.000 2.315 83 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 83 I C 2.497 178.608 176.117 -0.010 0.000 1.117 83 I CA 1.957 63.252 61.300 -0.008 0.000 1.404 83 I CB -0.607 37.385 38.000 -0.013 0.000 1.071 83 I HN 0.510 nan 8.210 nan 0.000 0.419 84 T N -2.189 112.354 114.554 -0.017 0.000 3.100 84 T HA 0.227 4.577 4.350 -0.000 0.000 0.253 84 T C 1.486 176.177 174.700 -0.015 0.000 1.118 84 T CA 0.502 62.590 62.100 -0.020 0.000 1.058 84 T CB 0.374 69.224 68.868 -0.030 0.000 0.953 84 T HN 0.533 nan 8.240 nan 0.000 0.515 85 G N 0.719 109.513 108.800 -0.009 0.000 2.132 85 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.228 85 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.228 85 G C 0.432 175.325 174.900 -0.011 0.000 1.000 85 G CA -0.218 44.879 45.100 -0.005 0.000 0.693 85 G HN 0.995 nan 8.290 nan 0.000 0.515 86 G N -0.505 108.283 108.800 -0.019 0.000 2.630 86 G HA2 0.436 4.396 3.960 -0.000 0.000 0.236 86 G HA3 0.436 4.396 3.960 -0.000 0.000 0.236 86 G C -0.018 174.869 174.900 -0.021 0.000 1.248 86 G CA -0.084 45.000 45.100 -0.026 0.000 0.844 86 G HN 0.466 nan 8.290 nan 0.000 0.588 87 E N 0.172 120.357 120.200 -0.025 0.000 2.101 87 E HA 0.234 4.584 4.350 -0.000 0.000 0.260 87 E C -0.997 175.594 176.600 -0.015 0.000 0.897 87 E CA -0.660 55.722 56.400 -0.029 0.000 0.744 87 E CB 1.772 31.453 29.700 -0.032 0.000 1.140 87 E HN 0.192 nan 8.360 nan 0.000 0.419 88 L N 4.190 125.409 121.223 -0.005 0.000 2.282 88 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 88 L C -0.412 176.504 176.870 0.078 0.000 1.033 88 L CA -0.484 54.395 54.840 0.065 0.000 0.807 88 L CB 0.452 42.560 42.059 0.083 0.000 1.209 88 L HN 0.572 nan 8.230 nan 0.000 0.423 89 F N 5.783 125.728 119.950 -0.009 0.000 1.876 89 F HA -0.161 4.366 4.527 -0.000 0.000 0.441 89 F C 0.319 175.949 175.800 -0.282 0.000 0.892 89 F CA 1.925 59.894 58.000 -0.052 0.000 0.922 89 F CB -0.135 38.897 39.000 0.054 0.000 0.713 89 F HN 0.880 nan 8.300 nan 0.000 0.496 90 T N 2.890 116.839 114.554 -1.008 0.000 2.010 90 T HA 0.000 4.350 4.350 -0.000 0.000 0.643 90 T C -0.319 173.858 174.700 -0.872 0.000 1.080 90 T CA -0.255 60.935 62.100 -1.518 0.000 2.931 90 T CB -0.611 67.617 68.868 -1.066 0.000 1.967 90 T HN 1.321 nan 8.240 nan 0.000 0.413 91 S N 3.405 118.529 115.700 -0.961 0.000 2.576 91 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 91 S C 0.924 175.376 174.600 -0.247 0.000 1.352 91 S CA -0.059 57.878 58.200 -0.439 0.000 1.021 91 S CB 0.725 63.754 63.200 -0.287 0.000 0.887 91 S HN 1.971 nan 8.310 nan 0.000 0.542 92 S N 1.087 116.705 115.700 -0.138 0.000 2.629 92 S HA 0.054 4.524 4.470 -0.000 0.000 0.302 92 S C 0.640 175.197 174.600 -0.072 0.000 1.244 92 S CA -0.249 57.902 58.200 -0.082 0.000 1.098 92 S CB -0.298 62.875 63.200 -0.045 0.000 0.858 92 S HN 2.002 nan 8.310 nan 0.000 0.502 93 V N 4.130 124.006 119.914 -0.064 0.000 5.257 93 V HA -0.252 3.868 4.120 -0.000 0.000 0.265 93 V C 0.471 176.523 176.094 -0.069 0.000 0.646 93 V CA 1.166 63.427 62.300 -0.065 0.000 0.650 93 V CB -1.768 30.003 31.823 -0.086 0.000 0.424 93 V HN 1.834 nan 8.190 nan 0.000 0.862 94 L N 2.958 124.140 121.223 -0.068 0.000 3.790 94 L HA -0.215 4.125 4.340 -0.000 0.000 0.602 94 L C 0.870 177.736 176.870 -0.007 0.000 1.172 94 L CA 1.697 56.523 54.840 -0.023 0.000 0.901 94 L CB -0.930 41.122 42.059 -0.012 0.000 1.342 94 L HN 1.765 nan 8.230 nan 0.000 0.820 95 I N 0.404 120.968 120.570 -0.010 0.000 3.815 95 I HA -0.285 3.885 4.170 -0.000 0.000 0.126 95 I C 0.682 176.799 176.117 -0.001 0.000 1.050 95 I CA 0.704 62.006 61.300 0.003 0.000 2.736 95 I CB -1.364 36.653 38.000 0.028 0.000 1.417 95 I HN 1.094 nan 8.210 nan 0.000 0.341 96 L N 3.763 124.976 121.223 -0.017 0.000 3.389 96 L HA -0.177 4.163 4.340 -0.000 0.000 0.644 96 L C 0.912 177.775 176.870 -0.011 0.000 1.039 96 L CA 1.463 56.291 54.840 -0.019 0.000 1.211 96 L CB -0.563 41.492 42.059 -0.007 0.000 1.459 96 L HN 1.769 nan 8.230 nan 0.000 0.785 97 V N 2.189 122.086 119.914 -0.028 0.000 5.637 97 V HA 0.018 4.138 4.120 -0.000 0.000 0.246 97 V C 1.749 177.856 176.094 0.023 0.000 0.678 97 V CA 1.316 63.611 62.300 -0.009 0.000 0.578 97 V CB -2.659 29.178 31.823 0.023 0.000 0.235 97 V HN 2.826 nan 8.190 nan 0.000 0.609 98 A N 0.538 123.367 122.820 0.016 0.000 2.832 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.280 98 A C 0.929 178.532 177.584 0.032 0.000 1.464 98 A CA 1.722 53.778 52.037 0.031 0.000 0.804 98 A CB -1.941 17.085 19.000 0.043 0.000 1.020 98 A HN 2.263 nan 8.150 nan 0.000 0.563 99 K N -3.587 116.829 120.400 0.026 0.000 4.007 99 K HA -0.079 4.241 4.320 -0.000 0.000 0.279 99 K C 0.880 177.498 176.600 0.030 0.000 0.919 99 K CA 0.881 57.183 56.287 0.025 0.000 0.800 99 K CB -2.144 30.371 32.500 0.025 0.000 1.572 99 K HN 2.295 nan 8.250 nan 0.000 0.443 100 A N 0.479 123.319 122.820 0.034 0.000 2.799 100 A HA -0.285 4.035 4.320 -0.000 0.000 0.274 100 A C 0.837 178.452 177.584 0.051 0.000 1.393 100 A CA 1.798 53.860 52.037 0.042 0.000 0.909 100 A CB -1.706 17.315 19.000 0.034 0.000 1.012 100 A HN 1.714 nan 8.150 nan 0.000 0.653 101 S N -3.810 111.922 115.700 0.053 0.000 3.628 101 S HA 0.009 4.479 4.470 -0.000 0.000 0.373 101 S C 1.561 176.186 174.600 0.042 0.000 0.968 101 S CA 2.112 60.345 58.200 0.056 0.000 1.215 101 S CB -1.368 61.883 63.200 0.085 0.000 0.912 101 S HN 2.562 nan 8.310 nan 0.000 0.495 102 G N 0.188 109.007 108.800 0.033 0.000 2.293 102 G HA2 0.240 4.200 3.960 -0.000 0.000 0.180 102 G HA3 0.240 4.200 3.960 -0.000 0.000 0.180 102 G C 0.557 175.471 174.900 0.024 0.000 1.517 102 G CA 0.191 45.308 45.100 0.027 0.000 0.645 102 G HN 0.430 nan 8.290 nan 0.000 1.119 103 K N 1.273 121.688 120.400 0.025 0.000 2.374 103 K HA 0.367 4.687 4.320 -0.000 0.000 0.196 103 K C 1.046 177.661 176.600 0.024 0.000 1.023 103 K CA -0.323 55.978 56.287 0.023 0.000 1.103 103 K CB 0.037 32.550 32.500 0.023 0.000 0.848 103 K HN 0.636 nan 8.250 nan 0.000 0.528 104 I N -0.616 119.968 120.570 0.024 0.000 2.938 104 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 104 I C 0.195 176.326 176.117 0.024 0.000 1.182 104 I CA -0.377 60.936 61.300 0.022 0.000 1.388 104 I CB 0.896 38.907 38.000 0.019 0.000 1.390 104 I HN 0.064 nan 8.210 nan 0.000 0.600 105 S N 1.883 117.597 115.700 0.023 0.000 2.688 105 S HA 0.100 4.570 4.470 -0.000 0.000 0.266 105 S C -0.895 173.741 174.600 0.060 0.000 1.061 105 S CA -0.940 57.292 58.200 0.054 0.000 0.844 105 S CB 0.110 63.345 63.200 0.058 0.000 1.103 105 S HN 0.904 nan 8.310 nan 0.000 0.471 106 W N 1.697 122.961 121.300 -0.060 0.000 3.292 106 W HA 0.313 4.973 4.660 -0.000 0.000 0.263 106 W C 1.738 178.223 176.519 -0.057 0.000 1.318 106 W CA 0.704 58.001 57.345 -0.081 0.000 1.663 106 W CB 0.088 29.497 29.460 -0.084 0.000 1.114 106 W HN 0.845 nan 8.180 nan 0.000 0.706 107 K N -0.067 120.400 120.400 0.111 0.000 2.065 107 K HA -0.113 4.207 4.320 -0.000 0.000 0.211 107 K C 1.967 178.560 176.600 -0.012 0.000 1.025 107 K CA 1.058 57.385 56.287 0.066 0.000 0.948 107 K CB -0.393 32.146 32.500 0.065 0.000 0.798 107 K HN -0.163 nan 8.250 nan 0.000 0.450 108 E N 0.975 121.171 120.200 -0.006 0.000 2.051 108 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 108 E C 2.145 178.737 176.600 -0.013 0.000 0.979 108 E CA 0.641 57.037 56.400 -0.006 0.000 0.803 108 E CB -0.262 29.445 29.700 0.012 0.000 0.761 108 E HN 0.283 nan 8.360 nan 0.000 0.451 109 L N 0.957 122.170 121.223 -0.017 0.000 2.013 109 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 109 L C 2.404 179.282 176.870 0.013 0.000 1.073 109 L CA 1.516 56.376 54.840 0.032 0.000 0.753 109 L CB -0.821 41.242 42.059 0.007 0.000 0.890 109 L HN -0.033 nan 8.230 nan 0.000 0.432 110 V N -0.243 119.509 119.914 -0.269 0.000 2.392 110 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 110 V C 2.782 178.781 176.094 -0.158 0.000 1.059 110 V CA 1.913 63.936 62.300 -0.462 0.000 1.051 110 V CB -0.831 30.431 31.823 -0.935 0.000 0.658 110 V HN 0.501 nan 8.190 nan 0.000 0.455 111 R N 1.210 121.655 120.500 -0.091 0.000 2.075 111 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 111 R C 2.144 178.471 176.300 0.044 0.000 1.126 111 R CA 1.803 57.887 56.100 -0.026 0.000 0.963 111 R CB -0.957 29.326 30.300 -0.028 0.000 0.858 111 R HN 0.567 nan 8.270 nan 0.000 0.435 112 N N -0.213 118.534 118.700 0.079 0.000 2.084 112 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 112 N C 1.441 177.041 175.510 0.150 0.000 1.030 112 N CA 1.591 54.698 53.050 0.096 0.000 0.849 112 N CB -0.339 38.197 38.487 0.080 0.000 1.012 112 N HN 0.244 nan 8.380 nan 0.000 0.423 113 W N 1.314 122.590 121.300 -0.040 0.000 2.304 113 W HA -0.204 4.456 4.660 -0.000 0.000 0.315 113 W C 2.830 179.415 176.519 0.110 0.000 1.233 113 W CA 2.812 60.157 57.345 -0.001 0.000 1.261 113 W CB -1.172 28.230 29.460 -0.096 0.000 1.150 113 W HN 0.277 nan 8.180 nan 0.000 0.494 114 T N -2.957 111.773 114.554 0.294 0.000 2.867 114 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 114 T C 1.739 176.617 174.700 0.297 0.000 1.057 114 T CA 1.584 63.839 62.100 0.259 0.000 1.136 114 T CB -0.962 67.968 68.868 0.104 0.000 0.874 114 T HN -0.028 nan 8.240 nan 0.000 0.466 115 V N 1.439 121.482 119.914 0.216 0.000 2.261 115 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 115 V C 2.952 179.264 176.094 0.364 0.000 1.047 115 V CA 1.609 64.057 62.300 0.246 0.000 1.015 115 V CB -0.775 31.127 31.823 0.130 0.000 0.642 115 V HN 0.406 nan 8.190 nan 0.000 0.446 116 V N -1.149 118.922 119.914 0.261 0.000 2.295 116 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 116 V C 2.197 178.463 176.094 0.287 0.000 1.049 116 V CA 2.408 64.834 62.300 0.210 0.000 1.024 116 V CB -0.794 31.073 31.823 0.072 0.000 0.648 116 V HN 0.610 nan 8.190 nan 0.000 0.447 117 Y N -0.074 120.381 120.300 0.258 0.000 2.128 117 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 117 Y C 2.278 178.333 175.900 0.258 0.000 1.154 117 Y CA 2.051 60.317 58.100 0.277 0.000 1.149 117 Y CB -0.423 38.235 38.460 0.330 0.000 0.976 117 Y HN 0.264 nan 8.280 nan 0.000 0.505 118 F N 0.287 120.414 119.950 0.296 0.000 2.171 118 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 118 F C 2.290 178.223 175.800 0.221 0.000 1.090 118 F CA 1.622 59.757 58.000 0.225 0.000 1.293 118 F CB -0.888 38.255 39.000 0.239 0.000 1.013 118 F HN 0.038 nan 8.300 nan 0.000 0.486 119 G N 0.239 109.182 108.800 0.238 0.000 2.421 119 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 119 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 119 G C 1.565 176.357 174.900 -0.180 0.000 1.171 119 G CA 0.924 45.987 45.100 -0.062 0.000 0.775 119 G HN 0.326 nan 8.290 nan 0.000 0.543 120 N N 0.348 118.996 118.700 -0.086 0.000 2.094 120 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 120 N C 2.015 177.443 175.510 -0.137 0.000 1.023 120 N CA 1.027 54.018 53.050 -0.098 0.000 0.857 120 N CB -0.553 37.892 38.487 -0.070 0.000 1.013 120 N HN 0.281 nan 8.380 nan 0.000 0.426 121 L N 0.880 121.985 121.223 -0.197 0.000 2.017 121 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 121 L C 2.160 178.928 176.870 -0.170 0.000 1.073 121 L CA 1.547 56.282 54.840 -0.175 0.000 0.745 121 L CB -0.904 41.049 42.059 -0.176 0.000 0.894 121 L HN 0.171 nan 8.230 nan 0.000 0.432 122 C N -0.104 119.016 119.300 -0.300 0.000 2.429 122 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 122 C C 2.773 177.686 174.990 -0.128 0.000 1.262 122 C CA 0.658 59.529 59.018 -0.244 0.000 1.733 122 C CB -2.008 25.532 27.740 -0.333 0.000 2.010 122 C HN 0.762 nan 8.230 nan 0.000 0.483 123 G N 0.243 108.955 108.800 -0.147 0.000 2.402 123 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 123 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 123 G C 1.784 176.670 174.900 -0.024 0.000 1.162 123 G CA 1.168 46.210 45.100 -0.096 0.000 0.777 123 G HN 0.556 nan 8.290 nan 0.000 0.539 124 S N 0.536 116.239 115.700 0.004 0.000 2.382 124 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 124 S C 2.217 176.902 174.600 0.141 0.000 1.027 124 S CA 0.737 59.004 58.200 0.112 0.000 0.991 124 S CB -0.094 63.180 63.200 0.124 0.000 0.823 124 S HN 0.230 nan 8.310 nan 0.000 0.469 125 I N 1.385 121.994 120.570 0.064 0.000 2.406 125 I HA -0.006 4.164 4.170 -0.000 0.000 0.249 125 I C 2.068 178.264 176.117 0.132 0.000 1.122 125 I CA 0.757 62.088 61.300 0.051 0.000 1.431 125 I CB -1.214 36.837 38.000 0.085 0.000 1.087 125 I HN 0.266 nan 8.210 nan 0.000 0.424 126 I N 0.371 121.021 120.570 0.134 0.000 2.163 126 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 126 I C 2.522 178.726 176.117 0.144 0.000 1.085 126 I CA 1.208 62.601 61.300 0.156 0.000 1.347 126 I CB -0.264 37.773 38.000 0.061 0.000 1.044 126 I HN 0.181 nan 8.210 nan 0.000 0.408 127 L N 0.241 121.529 121.223 0.108 0.000 2.141 127 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 127 L C 2.340 179.346 176.870 0.227 0.000 1.094 127 L CA 1.549 56.456 54.840 0.112 0.000 0.763 127 L CB -0.369 41.694 42.059 0.006 0.000 0.908 127 L HN -0.039 nan 8.230 nan 0.000 0.437 128 V N -0.564 119.474 119.914 0.206 0.000 2.287 128 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 128 V C 2.317 178.332 176.094 -0.131 0.000 1.053 128 V CA 2.207 64.490 62.300 -0.028 0.000 1.027 128 V CB -0.729 30.886 31.823 -0.346 0.000 0.646 128 V HN 0.349 nan 8.190 nan 0.000 0.447 129 F N -0.462 119.504 119.950 0.026 0.000 2.186 129 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 129 F C 2.151 177.929 175.800 -0.035 0.000 1.090 129 F CA 1.309 59.289 58.000 -0.034 0.000 1.307 129 F CB -0.590 38.393 39.000 -0.028 0.000 1.019 129 F HN 0.075 nan 8.300 nan 0.000 0.489 130 I N -0.942 119.727 120.570 0.164 0.000 2.202 130 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 130 I C 2.352 178.508 176.117 0.065 0.000 1.091 130 I CA 0.960 62.312 61.300 0.087 0.000 1.368 130 I CB -0.387 37.648 38.000 0.059 0.000 1.058 130 I HN 0.072 nan 8.210 nan 0.000 0.410 131 M N 0.212 119.866 119.600 0.090 0.000 2.159 131 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 131 M C 2.416 178.771 176.300 0.093 0.000 1.063 131 M CA 1.702 57.064 55.300 0.103 0.000 1.110 131 M CB -1.024 31.697 32.600 0.202 0.000 1.374 131 M HN 0.268 nan 8.290 nan 0.000 0.411 132 L N -0.381 120.871 121.223 0.049 0.000 2.046 132 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 132 L C 2.591 179.490 176.870 0.048 0.000 1.077 132 L CA 1.233 56.094 54.840 0.035 0.000 0.747 132 L CB -0.806 41.151 42.059 -0.171 0.000 0.896 132 L HN 0.264 nan 8.230 nan 0.000 0.432 133 A N -0.230 122.594 122.820 0.006 0.000 2.015 133 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 133 A C 2.330 179.907 177.584 -0.011 0.000 1.163 133 A CA 1.763 53.795 52.037 -0.008 0.000 0.646 133 A CB -0.786 18.211 19.000 -0.006 0.000 0.806 133 A HN 0.533 nan 8.150 nan 0.000 0.448 134 T N -3.409 111.143 114.554 -0.003 0.000 3.035 134 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 134 T C 0.940 175.589 174.700 -0.084 0.000 1.109 134 T CA 0.716 62.797 62.100 -0.031 0.000 1.119 134 T CB -0.469 68.389 68.868 -0.018 0.000 0.900 134 T HN 0.587 nan 8.240 nan 0.000 0.503 135 R N 0.384 120.822 120.500 -0.105 0.000 3.758 135 R HA -0.248 4.092 4.340 -0.000 0.000 0.299 135 R C 1.336 177.363 176.300 -0.454 0.000 1.182 135 R CA 0.861 56.724 56.100 -0.394 0.000 0.809 135 R CB -2.169 27.913 30.300 -0.363 0.000 1.249 135 R HN 0.610 nan 8.270 nan 0.000 0.497 136 Q N 0.656 120.349 119.800 -0.178 0.000 2.181 136 Q HA -0.208 4.132 4.340 -0.000 0.000 0.205 136 Q C 1.739 177.685 176.000 -0.090 0.000 0.980 136 Q CA 2.138 57.883 55.803 -0.097 0.000 0.862 136 Q CB -0.127 28.618 28.738 0.013 0.000 0.905 136 Q HN 0.668 nan 8.270 nan 0.000 0.429 137 F N -1.353 118.586 119.950 -0.018 0.000 2.373 137 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 137 F C 1.555 177.398 175.800 0.073 0.000 1.080 137 F CA 0.542 58.531 58.000 -0.018 0.000 1.417 137 F CB -0.362 38.553 39.000 -0.142 0.000 1.070 137 F HN 0.033 nan 8.300 nan 0.000 0.546 138 M N 0.311 119.666 119.600 -0.409 0.000 2.595 138 M HA 0.074 4.554 4.480 -0.000 0.000 0.248 138 M C 0.561 176.834 176.300 -0.045 0.000 1.119 138 M CA 0.459 55.668 55.300 -0.151 0.000 1.079 138 M CB -0.842 31.568 32.600 -0.317 0.000 1.472 138 M HN 0.102 nan 8.290 nan 0.000 0.501 139 E N 1.320 121.495 120.200 -0.043 0.000 2.404 139 E HA -0.024 4.326 4.350 -0.000 0.000 0.261 139 E C 0.135 176.738 176.600 0.006 0.000 1.074 139 E CA 0.286 56.672 56.400 -0.023 0.000 0.917 139 E CB 0.343 30.033 29.700 -0.016 0.000 0.965 139 E HN 0.145 nan 8.360 nan 0.000 0.433 140 D N 0.746 121.143 120.400 -0.005 0.000 2.699 140 D HA -0.178 4.462 4.640 -0.000 0.000 0.239 140 D C 0.531 176.824 176.300 -0.012 0.000 1.136 140 D CA 1.539 55.540 54.000 0.001 0.000 0.668 140 D CB -1.325 39.487 40.800 0.019 0.000 1.060 140 D HN 0.807 nan 8.370 nan 0.000 0.429 141 G N -0.675 108.106 108.800 -0.032 0.000 2.283 141 G HA2 0.075 4.035 3.960 -0.000 0.000 0.280 141 G HA3 0.075 4.035 3.960 -0.000 0.000 0.280 141 G C 1.496 176.322 174.900 -0.124 0.000 1.029 141 G CA 0.945 46.006 45.100 -0.064 0.000 0.840 141 G HN 1.787 nan 8.290 nan 0.000 0.505 142 G N -1.941 106.811 108.800 -0.079 0.000 2.199 142 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 142 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 142 G C 1.164 176.048 174.900 -0.025 0.000 0.982 142 G CA 1.197 46.228 45.100 -0.116 0.000 0.632 142 G HN 0.788 nan 8.290 nan 0.000 0.529 143 Q N -0.230 119.567 119.800 -0.005 0.000 2.170 143 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 143 Q C 2.708 178.778 176.000 0.116 0.000 0.976 143 Q CA 1.417 57.254 55.803 0.055 0.000 0.858 143 Q CB -0.130 28.657 28.738 0.081 0.000 0.907 143 Q HN 0.714 nan 8.270 nan 0.000 0.433 144 L N 0.040 121.335 121.223 0.120 0.000 2.046 144 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 144 L C 2.118 179.096 176.870 0.180 0.000 1.077 144 L CA 1.594 56.514 54.840 0.133 0.000 0.747 144 L CB -0.647 41.477 42.059 0.108 0.000 0.896 144 L HN 0.252 nan 8.230 nan 0.000 0.432 145 G N -0.117 108.851 108.800 0.280 0.000 2.421 145 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 145 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 145 G C 1.539 176.564 174.900 0.208 0.000 1.171 145 G CA 1.002 46.275 45.100 0.289 0.000 0.775 145 G HN 0.361 nan 8.290 nan 0.000 0.543 146 L N 0.400 121.788 121.223 0.276 0.000 2.042 146 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 146 L C 2.762 179.736 176.870 0.174 0.000 1.076 146 L CA 1.371 56.335 54.840 0.207 0.000 0.749 146 L CB -0.487 41.670 42.059 0.165 0.000 0.893 146 L HN 0.245 nan 8.230 nan 0.000 0.432 147 N N 0.467 119.261 118.700 0.156 0.000 2.043 147 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 147 N C 1.804 177.390 175.510 0.126 0.000 1.037 147 N CA 1.915 55.052 53.050 0.144 0.000 0.851 147 N CB -0.182 38.380 38.487 0.126 0.000 1.027 147 N HN 0.278 nan 8.380 nan 0.000 0.422 148 A N 0.620 123.499 122.820 0.098 0.000 1.917 148 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 148 A C 2.393 179.969 177.584 -0.014 0.000 1.182 148 A CA 1.857 53.915 52.037 0.036 0.000 0.633 148 A CB -0.635 18.367 19.000 0.003 0.000 0.819 148 A HN 0.450 nan 8.150 nan 0.000 0.448 149 M N -0.905 118.694 119.600 -0.002 0.000 2.175 149 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 149 M C 2.554 178.945 176.300 0.152 0.000 1.063 149 M CA 1.268 56.574 55.300 0.009 0.000 1.119 149 M CB -0.406 32.127 32.600 -0.111 0.000 1.377 149 M HN 0.494 nan 8.290 nan 0.000 0.415 150 A N 0.794 123.733 122.820 0.199 0.000 1.902 150 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 150 A C 2.052 179.739 177.584 0.172 0.000 1.181 150 A CA 1.408 53.571 52.037 0.210 0.000 0.623 150 A CB -0.884 18.231 19.000 0.192 0.000 0.818 150 A HN 0.429 nan 8.150 nan 0.000 0.443 151 I N -0.063 120.590 120.570 0.138 0.000 2.163 151 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 151 I C 2.632 178.804 176.117 0.092 0.000 1.085 151 I CA 1.712 63.092 61.300 0.134 0.000 1.347 151 I CB -0.190 37.882 38.000 0.120 0.000 1.044 151 I HN 0.243 nan 8.210 nan 0.000 0.408 152 S N -0.279 115.420 115.700 -0.002 0.000 2.387 152 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 152 S C 1.890 176.494 174.600 0.006 0.000 1.026 152 S CA 0.827 58.985 58.200 -0.069 0.000 0.972 152 S CB -0.179 62.902 63.200 -0.199 0.000 0.814 152 S HN 0.444 nan 8.310 nan 0.000 0.477 153 Q N 0.503 120.357 119.800 0.090 0.000 2.096 153 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 153 Q C 2.035 178.149 176.000 0.189 0.000 0.982 153 Q CA 1.447 57.341 55.803 0.152 0.000 0.850 153 Q CB -0.355 28.515 28.738 0.220 0.000 0.901 153 Q HN 0.665 nan 8.270 nan 0.000 0.422 154 H N 0.937 120.068 119.070 0.102 0.000 2.489 154 H HA -0.078 4.477 4.556 -0.000 0.000 0.295 154 H C 1.137 176.446 175.328 -0.032 0.000 1.082 154 H CA 1.092 57.195 56.048 0.092 0.000 1.295 154 H CB 0.375 30.213 29.762 0.128 0.000 1.380 154 H HN 0.125 nan 8.280 nan 0.000 0.548 155 K N 0.249 120.611 120.400 -0.063 0.000 2.459 155 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 155 K C 1.422 177.859 176.600 -0.272 0.000 1.030 155 K CA 0.112 56.327 56.287 -0.120 0.000 1.026 155 K CB 0.549 33.103 32.500 0.091 0.000 0.809 155 K HN 0.292 nan 8.250 nan 0.000 0.504 156 L N 0.276 121.309 121.223 -0.317 0.000 2.728 156 L HA 0.119 4.459 4.340 -0.000 0.000 0.238 156 L C 0.540 177.034 176.870 -0.626 0.000 1.143 156 L CA 0.028 54.631 54.840 -0.394 0.000 0.937 156 L CB 0.166 41.987 42.059 -0.398 0.000 1.225 156 L HN 0.237 nan 8.230 nan 0.000 0.507 157 H N -1.597 117.292 119.070 -0.302 0.000 2.575 157 H HA 0.292 4.848 4.556 -0.000 0.000 0.256 157 H C -0.081 175.143 175.328 -0.173 0.000 1.162 157 H CA -0.357 55.581 56.048 -0.183 0.000 0.969 157 H CB 0.424 30.111 29.762 -0.125 0.000 1.796 157 H HN 0.197 nan 8.280 nan 0.000 0.607 158 H N 1.385 120.478 119.070 0.039 0.000 2.547 158 H HA 0.113 4.669 4.556 -0.000 0.000 0.362 158 H C 1.137 176.505 175.328 0.065 0.000 1.181 158 H CA 0.053 56.123 56.048 0.038 0.000 1.376 158 H CB 1.081 30.849 29.762 0.010 0.000 1.488 158 H HN 0.218 nan 8.280 nan 0.000 0.583 159 T N -1.889 112.797 114.554 0.220 0.000 2.754 159 T HA 0.016 4.366 4.350 -0.000 0.000 0.286 159 T C 1.360 176.188 174.700 0.214 0.000 0.997 159 T CA -0.555 61.660 62.100 0.192 0.000 0.982 159 T CB 0.566 69.531 68.868 0.162 0.000 1.027 159 T HN 0.442 nan 8.240 nan 0.000 0.529 160 F N 0.579 120.583 119.950 0.089 0.000 2.113 160 F HA 0.035 4.562 4.527 -0.000 0.000 0.297 160 F C 2.070 177.936 175.800 0.110 0.000 1.103 160 F CA 1.211 59.262 58.000 0.086 0.000 1.248 160 F CB -0.495 38.528 39.000 0.038 0.000 0.999 160 F HN 0.485 nan 8.300 nan 0.000 0.475 161 L N 0.723 122.153 121.223 0.344 0.000 2.012 161 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 161 L C 2.423 179.416 176.870 0.205 0.000 1.073 161 L CA 2.262 57.258 54.840 0.260 0.000 0.748 161 L CB -1.402 40.761 42.059 0.173 0.000 0.891 161 L HN 0.428 nan 8.230 nan 0.000 0.431 162 Q N -0.740 119.142 119.800 0.137 0.000 2.050 162 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 162 Q C 2.122 178.095 176.000 -0.046 0.000 0.980 162 Q CA 2.008 57.845 55.803 0.056 0.000 0.840 162 Q CB -0.254 28.526 28.738 0.069 0.000 0.898 162 Q HN 0.644 nan 8.270 nan 0.000 0.424 163 A N 0.344 123.140 122.820 -0.040 0.000 1.902 163 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 163 A C 1.866 179.396 177.584 -0.090 0.000 1.181 163 A CA 1.345 53.315 52.037 -0.112 0.000 0.623 163 A CB -1.018 17.953 19.000 -0.048 0.000 0.818 163 A HN 0.636 nan 8.150 nan 0.000 0.443 164 F N 1.057 120.891 119.950 -0.193 0.000 2.069 164 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 164 F C 2.530 178.274 175.800 -0.093 0.000 1.113 164 F CA 1.479 59.397 58.000 -0.138 0.000 1.214 164 F CB -0.519 38.451 39.000 -0.050 0.000 0.978 164 F HN 0.244 nan 8.300 nan 0.000 0.474 165 A N 0.622 123.441 122.820 -0.001 0.000 1.940 165 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 165 A C 2.280 179.707 177.584 -0.262 0.000 1.176 165 A CA 1.890 53.849 52.037 -0.130 0.000 0.631 165 A CB -1.270 17.739 19.000 0.014 0.000 0.814 165 A HN 0.531 nan 8.150 nan 0.000 0.446 166 L N -0.921 120.184 121.223 -0.198 0.000 2.141 166 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 166 L C 2.721 179.457 176.870 -0.222 0.000 1.094 166 L CA 0.988 55.726 54.840 -0.170 0.000 0.763 166 L CB -0.520 41.483 42.059 -0.092 0.000 0.908 166 L HN 0.499 nan 8.230 nan 0.000 0.437 167 G N -0.396 108.252 108.800 -0.254 0.000 2.430 167 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 167 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 167 G C 1.527 176.220 174.900 -0.343 0.000 1.146 167 G CA 0.246 45.195 45.100 -0.251 0.000 0.793 167 G HN 0.169 nan 8.290 nan 0.000 0.537 168 L N 0.558 121.493 121.223 -0.481 0.000 1.989 168 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 168 L C 2.664 179.305 176.870 -0.381 0.000 1.071 168 L CA 1.780 56.352 54.840 -0.447 0.000 0.749 168 L CB -0.348 41.399 42.059 -0.520 0.000 0.890 168 L HN 0.075 nan 8.230 nan 0.000 0.431 169 M N -1.213 118.069 119.600 -0.530 0.000 2.213 169 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 169 M C 2.591 178.553 176.300 -0.563 0.000 1.062 169 M CA 1.661 56.525 55.300 -0.726 0.000 1.105 169 M CB -2.018 29.654 32.600 -1.547 0.000 1.385 169 M HN 0.641 nan 8.290 nan 0.000 0.417 170 C N 1.109 120.143 119.300 -0.444 0.000 2.413 170 C HA -0.185 4.275 4.460 -0.000 0.000 0.278 170 C C 2.524 177.297 174.990 -0.362 0.000 1.224 170 C CA 1.469 60.293 59.018 -0.322 0.000 1.732 170 C CB -1.298 26.257 27.740 -0.308 0.000 2.050 170 C HN 0.630 nan 8.230 nan 0.000 0.463 171 N N -0.184 118.352 118.700 -0.273 0.000 2.459 171 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 171 N C 1.707 177.117 175.510 -0.166 0.000 1.046 171 N CA 0.846 53.775 53.050 -0.201 0.000 0.904 171 N CB -0.116 38.290 38.487 -0.135 0.000 0.964 171 N HN 0.627 nan 8.380 nan 0.000 0.444 172 I N 0.882 121.370 120.570 -0.138 0.000 2.179 172 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 172 I C 2.097 178.191 176.117 -0.038 0.000 1.088 172 I CA 0.807 62.075 61.300 -0.053 0.000 1.357 172 I CB -0.179 37.803 38.000 -0.031 0.000 1.051 172 I HN 0.229 nan 8.210 nan 0.000 0.409 173 L N 0.253 121.463 121.223 -0.022 0.000 2.017 173 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 173 L C 2.655 179.531 176.870 0.010 0.000 1.073 173 L CA 1.689 56.568 54.840 0.063 0.000 0.745 173 L CB -1.098 41.089 42.059 0.214 0.000 0.894 173 L HN 0.128 nan 8.230 nan 0.000 0.432 174 V N -0.877 118.986 119.914 -0.086 0.000 2.295 174 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 174 V C 2.735 178.731 176.094 -0.163 0.000 1.049 174 V CA 1.678 63.931 62.300 -0.078 0.000 1.024 174 V CB -0.569 31.196 31.823 -0.096 0.000 0.648 174 V HN 0.494 nan 8.190 nan 0.000 0.447 175 C N -0.453 118.663 119.300 -0.307 0.000 2.429 175 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 175 C C 2.661 177.261 174.990 -0.649 0.000 1.262 175 C CA 0.850 59.472 59.018 -0.659 0.000 1.733 175 C CB -1.102 25.962 27.740 -1.127 0.000 2.010 175 C HN 0.529 nan 8.230 nan 0.000 0.483 176 L N 0.806 121.857 121.223 -0.286 0.000 2.046 176 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 176 L C 2.848 179.769 176.870 0.084 0.000 1.077 176 L CA 1.679 56.565 54.840 0.076 0.000 0.747 176 L CB -0.708 41.449 42.059 0.163 0.000 0.896 176 L HN 0.361 nan 8.230 nan 0.000 0.432 177 A N -0.374 122.450 122.820 0.006 0.000 1.845 177 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 177 A C 2.307 179.838 177.584 -0.088 0.000 1.195 177 A CA 1.826 53.862 52.037 -0.001 0.000 0.616 177 A CB -0.932 18.084 19.000 0.026 0.000 0.832 177 A HN 0.164 nan 8.150 nan 0.000 0.443 178 V N -0.883 118.938 119.914 -0.155 0.000 2.332 178 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 178 V C 2.274 177.987 176.094 -0.635 0.000 1.055 178 V CA 1.916 64.037 62.300 -0.298 0.000 1.038 178 V CB -1.074 30.608 31.823 -0.235 0.000 0.651 178 V HN 0.828 nan 8.190 nan 0.000 0.450 179 W N 0.261 121.178 121.300 -0.638 0.000 2.318 179 W HA -0.267 4.392 4.660 -0.000 0.000 0.313 179 W C 2.376 178.654 176.519 -0.403 0.000 1.221 179 W CA 2.118 59.112 57.345 -0.586 0.000 1.266 179 W CB -0.253 29.267 29.460 0.100 0.000 1.150 179 W HN 0.254 nan 8.180 nan 0.000 0.496 180 M N 0.625 120.116 119.600 -0.182 0.000 2.279 180 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 180 M C 2.083 178.241 176.300 -0.236 0.000 1.062 180 M CA 2.330 57.532 55.300 -0.164 0.000 1.099 180 M CB -0.833 31.763 32.600 -0.006 0.000 1.394 180 M HN 0.011 nan 8.290 nan 0.000 0.426 181 T N -1.744 112.628 114.554 -0.303 0.000 3.035 181 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 181 T C 1.252 175.890 174.700 -0.103 0.000 1.109 181 T CA 0.622 62.607 62.100 -0.192 0.000 1.119 181 T CB -0.507 68.269 68.868 -0.153 0.000 0.900 181 T HN 0.161 nan 8.240 nan 0.000 0.503 182 F N 2.964 122.780 119.950 -0.224 0.000 2.451 182 F HA 0.144 4.670 4.527 -0.000 0.000 0.299 182 F C 2.386 178.045 175.800 -0.234 0.000 1.101 182 F CA 0.034 57.874 58.000 -0.267 0.000 1.436 182 F CB -0.763 37.959 39.000 -0.463 0.000 1.074 182 F HN 0.385 nan 8.300 nan 0.000 0.553 183 S N -1.456 114.205 115.700 -0.065 0.000 2.593 183 S HA 0.608 5.078 4.470 -0.000 0.000 0.236 183 S C 0.735 175.318 174.600 -0.027 0.000 0.991 183 S CA -0.229 57.939 58.200 -0.053 0.000 0.963 183 S CB -0.445 62.709 63.200 -0.077 0.000 0.865 183 S HN 0.117 nan 8.310 nan 0.000 0.488 184 A N 2.039 124.847 122.820 -0.020 0.000 2.386 184 A HA 0.564 4.884 4.320 -0.000 0.000 0.248 184 A C 0.999 178.582 177.584 -0.002 0.000 1.082 184 A CA -0.569 51.461 52.037 -0.011 0.000 0.789 184 A CB 0.344 19.337 19.000 -0.011 0.000 1.025 184 A HN 0.545 nan 8.150 nan 0.000 0.490 185 R N 0.049 120.548 120.500 -0.002 0.000 2.509 185 R HA 0.217 4.557 4.340 -0.000 0.000 0.297 185 R C -0.243 176.058 176.300 0.000 0.000 0.951 185 R CA 0.734 56.834 56.100 0.000 0.000 1.103 185 R CB 0.351 30.652 30.300 0.001 0.000 1.283 185 R HN 0.834 nan 8.270 nan 0.000 0.534 186 S N -1.532 114.168 115.700 -0.001 0.000 2.611 186 S HA 0.281 4.751 4.470 -0.000 0.000 0.268 186 S C 0.470 175.069 174.600 -0.002 0.000 1.156 186 S CA -0.925 57.274 58.200 -0.001 0.000 0.817 186 S CB 0.881 64.080 63.200 -0.002 0.000 1.122 186 S HN -0.016 nan 8.310 nan 0.000 0.466 187 L N 0.658 121.880 121.223 -0.003 0.000 2.141 187 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 187 L C 2.634 179.501 176.870 -0.005 0.000 1.094 187 L CA 1.649 56.487 54.840 -0.004 0.000 0.763 187 L CB -1.105 40.951 42.059 -0.005 0.000 0.908 187 L HN 0.854 nan 8.230 nan 0.000 0.437 188 T N -0.904 113.648 114.554 -0.004 0.000 2.746 188 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 188 T C 1.427 176.125 174.700 -0.004 0.000 1.039 188 T CA 1.484 63.581 62.100 -0.004 0.000 1.142 188 T CB -0.239 68.628 68.868 -0.003 0.000 0.866 188 T HN 0.291 nan 8.240 nan 0.000 0.444 189 D N 1.110 121.507 120.400 -0.004 0.000 2.133 189 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 189 D C 2.200 178.494 176.300 -0.010 0.000 0.997 189 D CA 1.124 55.120 54.000 -0.006 0.000 0.840 189 D CB -0.131 40.666 40.800 -0.007 0.000 0.947 189 D HN 0.423 nan 8.370 nan 0.000 0.452 190 K N 0.130 120.523 120.400 -0.011 0.000 2.057 190 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 190 K C 2.222 178.814 176.600 -0.013 0.000 1.050 190 K CA 0.554 56.830 56.287 -0.017 0.000 0.935 190 K CB -0.113 32.379 32.500 -0.014 0.000 0.715 190 K HN 0.012 nan 8.250 nan 0.000 0.439 191 V N 1.772 121.681 119.914 -0.008 0.000 2.295 191 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 191 V C 2.360 178.453 176.094 -0.003 0.000 1.049 191 V CA 1.569 63.866 62.300 -0.005 0.000 1.024 191 V CB -0.375 31.446 31.823 -0.003 0.000 0.648 191 V HN 0.345 nan 8.190 nan 0.000 0.447 192 M N 0.326 119.925 119.600 -0.002 0.000 2.213 192 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 192 M C 2.263 178.565 176.300 0.003 0.000 1.062 192 M CA 1.762 57.062 55.300 0.000 0.000 1.105 192 M CB -1.124 31.476 32.600 0.001 0.000 1.385 192 M HN 0.539 nan 8.290 nan 0.000 0.417 193 V N -3.169 116.745 119.914 0.000 0.000 3.235 193 V HA -0.023 4.097 4.120 -0.000 0.000 0.259 193 V C 1.962 178.062 176.094 0.010 0.000 1.133 193 V CA 0.710 63.014 62.300 0.006 0.000 1.128 193 V CB -0.851 30.971 31.823 -0.003 0.000 0.757 193 V HN 0.335 nan 8.190 nan 0.000 0.469 194 L N -0.418 120.808 121.223 0.004 0.000 2.270 194 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 194 L C 2.496 179.380 176.870 0.024 0.000 1.104 194 L CA 1.097 55.946 54.840 0.014 0.000 0.804 194 L CB -0.312 41.752 42.059 0.007 0.000 0.937 194 L HN 0.232 nan 8.230 nan 0.000 0.450 195 I N -0.116 120.461 120.570 0.011 0.000 2.142 195 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 195 I C 2.368 178.483 176.117 -0.004 0.000 1.078 195 I CA 1.527 62.827 61.300 0.001 0.000 1.343 195 I CB -0.282 37.714 38.000 -0.007 0.000 1.046 195 I HN 0.187 nan 8.210 nan 0.000 0.405 196 L N 0.264 121.490 121.223 0.005 0.000 2.056 196 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 196 L C -0.247 176.636 176.870 0.021 0.000 1.078 196 L CA 1.372 56.215 54.840 0.004 0.000 0.749 196 L CB -1.925 40.142 42.059 0.013 0.000 0.901 196 L HN 0.193 nan 8.230 nan 0.000 0.433 197 P HA -0.114 nan 4.420 nan 0.000 0.217 197 P C 1.951 179.334 177.300 0.138 0.000 1.150 197 P CA 1.090 64.253 63.100 0.105 0.000 0.832 197 P CB 0.093 31.860 31.700 0.112 0.000 0.787 198 V N 0.275 120.239 119.914 0.084 0.000 2.323 198 V HA -0.204 3.915 4.120 -0.000 0.000 0.244 198 V C 2.518 178.433 176.094 -0.298 0.000 1.041 198 V CA 2.117 64.403 62.300 -0.023 0.000 1.025 198 V CB -1.745 30.093 31.823 0.026 0.000 0.656 198 V HN 0.079 nan 8.190 nan 0.000 0.451 199 A N -0.214 122.504 122.820 -0.171 0.000 1.917 199 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 199 A C 2.274 179.728 177.584 -0.216 0.000 1.182 199 A CA 2.419 54.336 52.037 -0.200 0.000 0.633 199 A CB -0.596 18.333 19.000 -0.117 0.000 0.819 199 A HN 0.428 nan 8.150 nan 0.000 0.448 200 M N -0.326 119.203 119.600 -0.119 0.000 2.065 200 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 200 M C 2.176 178.388 176.300 -0.148 0.000 1.069 200 M CA 2.506 57.755 55.300 -0.085 0.000 1.110 200 M CB -0.930 31.688 32.600 0.030 0.000 1.328 200 M HN 0.620 nan 8.290 nan 0.000 0.405 201 F N 0.272 120.146 119.950 -0.126 0.000 2.146 201 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 201 F C 1.810 177.415 175.800 -0.324 0.000 1.096 201 F CA 1.273 59.186 58.000 -0.144 0.000 1.275 201 F CB -1.543 37.536 39.000 0.132 0.000 1.008 201 F HN -0.030 nan 8.300 nan 0.000 0.480 202 V N 1.321 120.624 119.914 -1.018 0.000 2.307 202 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 202 V C 2.897 178.709 176.094 -0.471 0.000 1.045 202 V CA 2.175 63.902 62.300 -0.954 0.000 1.024 202 V CB -1.289 29.827 31.823 -1.178 0.000 0.651 202 V HN 0.649 nan 8.190 nan 0.000 0.449 203 S N -0.751 114.736 115.700 -0.355 0.000 2.442 203 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 203 S C 1.903 176.368 174.600 -0.225 0.000 1.007 203 S CA 1.678 59.743 58.200 -0.225 0.000 0.965 203 S CB -0.398 62.692 63.200 -0.184 0.000 0.773 203 S HN 0.441 nan 8.310 nan 0.000 0.504 204 S N 0.268 115.746 115.700 -0.370 0.000 2.528 204 S HA 0.397 4.867 4.470 -0.000 0.000 0.219 204 S C 1.407 175.805 174.600 -0.335 0.000 0.985 204 S CA 0.506 58.416 58.200 -0.484 0.000 0.914 204 S CB -0.276 62.227 63.200 -1.162 0.000 0.776 204 S HN 1.124 nan 8.310 nan 0.000 0.526 205 G N 1.233 109.916 108.800 -0.194 0.000 2.143 205 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 205 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 205 G C -0.032 174.993 174.900 0.208 0.000 0.991 205 G CA -0.296 44.838 45.100 0.057 0.000 0.689 205 G HN 0.356 nan 8.290 nan 0.000 0.522 206 F N 1.188 121.229 119.950 0.151 0.000 2.553 206 F HA 0.391 4.918 4.527 -0.000 0.000 0.356 206 F C 1.067 176.969 175.800 0.169 0.000 1.142 206 F CA -0.914 57.168 58.000 0.137 0.000 1.322 206 F CB 0.533 39.623 39.000 0.150 0.000 1.126 206 F HN 0.077 nan 8.300 nan 0.000 0.599 207 E N 1.597 121.955 120.200 0.263 0.000 2.133 207 E HA 0.099 4.449 4.350 -0.000 0.000 0.274 207 E C -0.678 176.005 176.600 0.137 0.000 0.930 207 E CA -0.378 56.147 56.400 0.209 0.000 0.770 207 E CB 1.528 31.310 29.700 0.136 0.000 1.104 207 E HN 0.477 nan 8.360 nan 0.000 0.403 208 H N 2.891 122.040 119.070 0.132 0.000 2.519 208 H HA 0.066 4.622 4.556 -0.000 0.000 0.316 208 H C 1.235 176.650 175.328 0.143 0.000 1.065 208 H CA -0.527 55.571 56.048 0.083 0.000 1.264 208 H CB 0.957 30.790 29.762 0.118 0.000 1.413 208 H HN 0.730 nan 8.280 nan 0.000 0.465 209 C N 4.774 124.005 119.300 -0.116 0.000 2.425 209 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 209 C C 2.364 177.425 174.990 0.118 0.000 1.280 209 C CA -0.067 58.939 59.018 -0.021 0.000 1.744 209 C CB -0.876 26.738 27.740 -0.209 0.000 1.989 209 C HN 0.698 nan 8.230 nan 0.000 0.491 210 I N 2.510 123.234 120.570 0.256 0.000 2.333 210 I HA -0.014 4.156 4.170 -0.000 0.000 0.246 210 I C 3.112 179.454 176.117 0.374 0.000 1.106 210 I CA 1.594 63.066 61.300 0.286 0.000 1.411 210 I CB -1.942 36.270 38.000 0.354 0.000 1.082 210 I HN 0.393 nan 8.210 nan 0.000 0.420 211 A N 1.539 124.679 122.820 0.534 0.000 1.917 211 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 211 A C 2.044 179.974 177.584 0.577 0.000 1.182 211 A CA 2.054 54.422 52.037 0.552 0.000 0.633 211 A CB -0.814 18.556 19.000 0.617 0.000 0.819 211 A HN 0.432 nan 8.150 nan 0.000 0.448 212 N N -0.520 118.463 118.700 0.472 0.000 2.309 212 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 212 N C 1.593 177.230 175.510 0.212 0.000 1.018 212 N CA 1.392 54.637 53.050 0.325 0.000 0.876 212 N CB -0.482 38.259 38.487 0.422 0.000 0.972 212 N HN 0.580 nan 8.380 nan 0.000 0.434 213 M N -0.841 118.948 119.600 0.315 0.000 2.213 213 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 213 M C 1.705 178.072 176.300 0.110 0.000 1.062 213 M CA 1.234 56.687 55.300 0.255 0.000 1.105 213 M CB -0.187 32.513 32.600 0.167 0.000 1.385 213 M HN 0.106 nan 8.290 nan 0.000 0.417 214 F N 0.654 120.619 119.950 0.025 0.000 2.147 214 F HA -0.147 4.380 4.527 -0.000 0.000 0.291 214 F C 2.489 178.204 175.800 -0.142 0.000 1.093 214 F CA 1.561 59.540 58.000 -0.035 0.000 1.263 214 F CB -0.427 38.592 39.000 0.032 0.000 1.036 214 F HN 0.002 nan 8.300 nan 0.000 0.481 215 Q N 0.774 120.401 119.800 -0.290 0.000 2.016 215 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 215 Q C 2.077 177.694 176.000 -0.638 0.000 0.978 215 Q CA 2.668 58.119 55.803 -0.587 0.000 0.833 215 Q CB -0.862 27.434 28.738 -0.737 0.000 0.895 215 Q HN 0.342 nan 8.270 nan 0.000 0.427 216 V N 1.351 120.883 119.914 -0.636 0.000 2.261 216 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 216 V C -0.795 174.852 176.094 -0.744 0.000 1.047 216 V CA 2.187 64.032 62.300 -0.758 0.000 1.015 216 V CB -1.670 29.426 31.823 -1.213 0.000 0.642 216 V HN 0.321 nan 8.190 nan 0.000 0.446 217 P HA -0.179 nan 4.420 nan 0.000 0.218 217 P C 1.840 178.830 177.300 -0.516 0.000 1.148 217 P CA 1.416 64.207 63.100 -0.515 0.000 0.822 217 P CB -0.128 31.448 31.700 -0.207 0.000 0.784 218 M N 0.057 119.259 119.600 -0.664 0.000 2.086 218 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 218 M C 1.949 177.962 176.300 -0.478 0.000 1.067 218 M CA 1.991 56.888 55.300 -0.670 0.000 1.116 218 M CB -1.328 30.632 32.600 -1.066 0.000 1.348 218 M HN -0.129 nan 8.290 nan 0.000 0.407 219 A N 0.068 122.613 122.820 -0.459 0.000 1.877 219 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 219 A C 2.208 179.592 177.584 -0.333 0.000 1.186 219 A CA 2.038 53.863 52.037 -0.353 0.000 0.620 219 A CB -1.192 17.632 19.000 -0.293 0.000 0.822 219 A HN 0.613 nan 8.150 nan 0.000 0.443 220 I N -0.269 120.073 120.570 -0.380 0.000 2.264 220 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 220 I C 2.636 178.609 176.117 -0.240 0.000 1.111 220 I CA 1.103 62.192 61.300 -0.352 0.000 1.382 220 I CB -0.553 37.089 38.000 -0.597 0.000 1.060 220 I HN 0.412 nan 8.210 nan 0.000 0.418 221 G N 1.155 109.814 108.800 -0.236 0.000 2.404 221 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 221 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 221 G C 1.681 176.537 174.900 -0.073 0.000 1.174 221 G CA 0.495 45.562 45.100 -0.055 0.000 0.780 221 G HN 0.293 nan 8.290 nan 0.000 0.537 222 I N 0.710 121.067 120.570 -0.354 0.000 2.118 222 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 222 I C 2.712 178.495 176.117 -0.557 0.000 1.070 222 I CA 1.726 62.601 61.300 -0.708 0.000 1.327 222 I CB -0.255 37.298 38.000 -0.745 0.000 1.034 222 I HN 0.163 nan 8.210 nan 0.000 0.405 223 K N 0.363 120.565 120.400 -0.330 0.000 2.089 223 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 223 K C 2.320 178.923 176.600 0.005 0.000 1.048 223 K CA 2.114 58.331 56.287 -0.118 0.000 0.926 223 K CB -0.266 32.198 32.500 -0.061 0.000 0.714 223 K HN 0.349 nan 8.250 nan 0.000 0.448 224 Y N -0.649 119.538 120.300 -0.188 0.000 2.347 224 Y HA -0.003 4.547 4.550 -0.000 0.000 0.294 224 Y C 1.397 177.115 175.900 -0.302 0.000 1.117 224 Y CA 1.040 58.992 58.100 -0.247 0.000 1.184 224 Y CB 0.053 38.287 38.460 -0.377 0.000 1.047 224 Y HN -0.035 nan 8.280 nan 0.000 0.546 225 F N 0.737 120.686 119.950 -0.002 0.000 2.743 225 F HA 0.329 4.856 4.527 -0.000 0.000 0.297 225 F C 1.440 177.158 175.800 -0.137 0.000 1.131 225 F CA 0.200 58.177 58.000 -0.038 0.000 1.426 225 F CB -0.631 38.370 39.000 0.002 0.000 1.116 225 F HN 0.008 nan 8.300 nan 0.000 0.583 226 A N 1.892 124.601 122.820 -0.185 0.000 2.492 226 A HA 0.350 4.670 4.320 -0.000 0.000 0.254 226 A C -2.093 175.499 177.584 0.013 0.000 1.091 226 A CA -1.126 50.745 52.037 -0.277 0.000 0.768 226 A CB -0.586 17.830 19.000 -0.973 0.000 1.028 226 A HN -0.036 nan 8.150 nan 0.000 0.498 227 P HA 0.212 nan 4.420 nan 0.000 0.277 227 P C 0.663 178.101 177.300 0.231 0.000 1.271 227 P CA -0.479 62.721 63.100 0.165 0.000 0.795 227 P CB 0.573 32.362 31.700 0.149 0.000 1.101 228 E N 0.225 120.573 120.200 0.246 0.000 2.085 228 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 228 E C 1.857 178.606 176.600 0.247 0.000 0.994 228 E CA 1.960 58.542 56.400 0.303 0.000 0.801 228 E CB -0.895 28.918 29.700 0.188 0.000 0.743 228 E HN 0.580 nan 8.360 nan 0.000 0.453 229 S N 0.715 116.511 115.700 0.160 0.000 2.419 229 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 229 S C 1.962 176.613 174.600 0.085 0.000 1.019 229 S CA 1.012 59.276 58.200 0.105 0.000 0.982 229 S CB -0.664 62.580 63.200 0.073 0.000 0.789 229 S HN 0.292 nan 8.310 nan 0.000 0.490 230 F N 1.181 121.087 119.950 -0.073 0.000 2.113 230 F HA 0.069 4.596 4.527 -0.000 0.000 0.297 230 F C 1.874 177.541 175.800 -0.222 0.000 1.103 230 F CA 1.191 59.062 58.000 -0.215 0.000 1.248 230 F CB -0.493 38.274 39.000 -0.388 0.000 0.999 230 F HN 0.199 nan 8.300 nan 0.000 0.475 231 W N 0.235 121.670 121.300 0.223 0.000 2.388 231 W HA -0.009 4.651 4.660 -0.000 0.000 0.294 231 W C 2.605 179.119 176.519 -0.007 0.000 1.212 231 W CA 1.147 58.554 57.345 0.105 0.000 1.271 231 W CB -0.976 28.578 29.460 0.156 0.000 1.126 231 W HN 0.077 nan 8.180 nan 0.000 0.535 232 A N 1.351 124.292 122.820 0.201 0.000 1.858 232 A HA -0.245 4.074 4.320 -0.000 0.000 0.216 232 A C 2.023 179.616 177.584 0.015 0.000 1.190 232 A CA 2.292 54.391 52.037 0.102 0.000 0.617 232 A CB -1.102 17.950 19.000 0.087 0.000 0.827 232 A HN 0.431 nan 8.150 nan 0.000 0.443 233 M N -0.535 119.033 119.600 -0.053 0.000 2.319 233 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 233 M C 1.700 177.912 176.300 -0.146 0.000 1.068 233 M CA 2.016 57.258 55.300 -0.096 0.000 1.118 233 M CB -0.991 31.544 32.600 -0.108 0.000 1.395 233 M HN 0.362 nan 8.290 nan 0.000 0.435 234 T N -3.222 111.194 114.554 -0.231 0.000 3.081 234 T HA 0.400 4.749 4.350 -0.000 0.000 0.255 234 T C 1.667 176.333 174.700 -0.057 0.000 1.113 234 T CA 0.531 62.500 62.100 -0.217 0.000 1.082 234 T CB -0.200 68.421 68.868 -0.413 0.000 0.939 234 T HN 0.738 nan 8.240 nan 0.000 0.506 235 G N 1.351 110.153 108.800 0.003 0.000 2.168 235 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.263 235 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.263 235 G C 0.290 175.258 174.900 0.115 0.000 0.977 235 G CA 0.117 45.247 45.100 0.050 0.000 0.659 235 G HN 1.178 nan 8.290 nan 0.000 0.533 236 A N -0.362 122.584 122.820 0.210 0.000 2.252 236 A HA 0.826 5.146 4.320 -0.000 0.000 0.305 236 A C 0.162 178.018 177.584 0.453 0.000 1.097 236 A CA 0.251 52.509 52.037 0.369 0.000 0.849 236 A CB 0.676 20.004 19.000 0.548 0.000 1.142 236 A HN 1.502 nan 8.150 nan 0.000 0.499 237 N N -1.048 117.803 118.700 0.252 0.000 2.357 237 N HA 0.414 5.154 4.740 -0.000 0.000 0.284 237 N C 0.142 175.372 175.510 -0.465 0.000 1.236 237 N CA -0.831 52.095 53.050 -0.206 0.000 0.774 237 N CB 1.469 39.863 38.487 -0.155 0.000 1.534 237 N HN 0.405 nan 8.380 nan 0.000 0.478 238 I N 0.239 120.201 120.570 -1.013 0.000 2.567 238 I HA -0.172 3.998 4.170 -0.000 0.000 0.257 238 I C 2.026 178.046 176.117 -0.162 0.000 1.184 238 I CA 1.018 61.900 61.300 -0.698 0.000 1.451 238 I CB -0.182 37.413 38.000 -0.675 0.000 1.089 238 I HN 0.859 nan 8.210 nan 0.000 0.441 239 A N -0.102 122.615 122.820 -0.171 0.000 2.019 239 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 239 A C 2.045 179.586 177.584 -0.071 0.000 1.164 239 A CA 1.331 53.313 52.037 -0.091 0.000 0.644 239 A CB -0.501 18.442 19.000 -0.096 0.000 0.805 239 A HN 0.597 nan 8.150 nan 0.000 0.449 240 Q N -2.012 117.729 119.800 -0.098 0.000 2.515 240 Q HA -0.058 4.282 4.340 -0.000 0.000 0.212 240 Q C -0.263 175.426 176.000 -0.518 0.000 0.970 240 Q CA 0.688 56.313 55.803 -0.297 0.000 0.941 240 Q CB -0.125 28.379 28.738 -0.390 0.000 0.998 240 Q HN 0.896 nan 8.270 nan 0.000 0.518 241 Y N -2.197 118.116 120.300 0.022 0.000 2.721 241 Y HA 0.375 4.925 4.550 -0.000 0.000 0.251 241 Y C 1.292 177.204 175.900 0.020 0.000 1.136 241 Y CA -0.324 57.805 58.100 0.049 0.000 1.142 241 Y CB 0.345 38.865 38.460 0.101 0.000 1.212 241 Y HN 0.057 nan 8.280 nan 0.000 0.565 242 A N 0.368 123.239 122.820 0.085 0.000 2.019 242 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 242 A C 1.894 179.515 177.584 0.061 0.000 1.164 242 A CA 2.139 54.210 52.037 0.057 0.000 0.644 242 A CB -0.378 18.637 19.000 0.025 0.000 0.805 242 A HN 0.538 nan 8.150 nan 0.000 0.449 243 D N -0.815 119.635 120.400 0.083 0.000 2.310 243 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 243 D C 0.427 176.743 176.300 0.027 0.000 0.965 243 D CA 0.219 54.267 54.000 0.080 0.000 0.879 243 D CB -0.435 40.480 40.800 0.190 0.000 0.921 243 D HN 0.232 nan 8.370 nan 0.000 0.510 244 L N 2.193 123.443 121.223 0.044 0.000 2.404 244 L HA 0.265 4.605 4.340 -0.000 0.000 0.277 244 L C -0.506 176.306 176.870 -0.098 0.000 1.184 244 L CA -0.084 54.738 54.840 -0.030 0.000 1.013 244 L CB -1.077 40.990 42.059 0.013 0.000 1.318 244 L HN 0.164 nan 8.230 nan 0.000 0.435 245 N N 0.402 119.030 118.700 -0.121 0.000 2.708 245 N HA 0.274 5.014 4.740 -0.000 0.000 0.257 245 N C 0.258 175.710 175.510 -0.096 0.000 1.373 245 N CA -0.761 52.207 53.050 -0.137 0.000 0.843 245 N CB 0.214 38.696 38.487 -0.008 0.000 1.503 245 N HN -0.077 nan 8.380 nan 0.000 0.504 246 F N 0.077 120.074 119.950 0.077 0.000 2.134 246 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 246 F C 2.219 178.098 175.800 0.131 0.000 1.097 246 F CA 0.960 59.047 58.000 0.144 0.000 1.264 246 F CB -0.341 38.724 39.000 0.109 0.000 1.001 246 F HN 0.353 nan 8.300 nan 0.000 0.479 247 V N 0.402 120.465 119.914 0.247 0.000 2.282 247 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 247 V C 2.169 178.330 176.094 0.112 0.000 1.057 247 V CA 2.168 64.557 62.300 0.148 0.000 1.032 247 V CB -0.709 31.177 31.823 0.105 0.000 0.645 247 V HN 0.321 nan 8.190 nan 0.000 0.447 248 N N -0.340 118.416 118.700 0.093 0.000 2.120 248 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 248 N C 1.621 177.192 175.510 0.102 0.000 1.024 248 N CA 1.458 54.539 53.050 0.052 0.000 0.852 248 N CB -0.564 37.917 38.487 -0.010 0.000 1.003 248 N HN 0.502 nan 8.380 nan 0.000 0.424 249 F N 1.804 121.741 119.950 -0.021 0.000 2.046 249 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 249 F C 2.060 177.886 175.800 0.043 0.000 1.123 249 F CA 1.139 59.135 58.000 -0.006 0.000 1.199 249 F CB -0.748 38.254 39.000 0.004 0.000 0.972 249 F HN -0.067 nan 8.300 nan 0.000 0.474 250 I N -0.580 119.889 120.570 -0.167 0.000 2.163 250 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 250 I C 2.266 178.307 176.117 -0.126 0.000 1.081 250 I CA 1.414 62.547 61.300 -0.279 0.000 1.353 250 I CB -0.656 37.291 38.000 -0.089 0.000 1.054 250 I HN 0.004 nan 8.210 nan 0.000 0.407 251 V N 0.994 120.897 119.914 -0.018 0.000 2.379 251 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 251 V C 1.872 177.993 176.094 0.045 0.000 1.044 251 V CA 1.676 63.998 62.300 0.036 0.000 1.036 251 V CB -0.707 31.152 31.823 0.061 0.000 0.664 251 V HN 0.437 nan 8.190 nan 0.000 0.453 252 N N -0.158 118.556 118.700 0.022 0.000 2.424 252 N HA -0.021 4.719 4.740 -0.000 0.000 0.178 252 N C 1.554 177.064 175.510 -0.000 0.000 1.060 252 N CA 1.092 54.154 53.050 0.021 0.000 0.901 252 N CB 0.105 38.584 38.487 -0.013 0.000 0.979 252 N HN 0.661 nan 8.380 nan 0.000 0.451 253 N N -0.420 118.271 118.700 -0.016 0.000 2.979 253 N HA 0.179 4.919 4.740 -0.000 0.000 0.247 253 N C 1.384 176.842 175.510 -0.087 0.000 1.012 253 N CA -0.316 52.743 53.050 0.016 0.000 1.061 253 N CB -0.102 38.497 38.487 0.188 0.000 1.677 253 N HN -0.181 nan 8.380 nan 0.000 0.558 254 L N 1.497 122.556 121.223 -0.274 0.000 2.013 254 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 254 L C 1.949 178.731 176.870 -0.147 0.000 1.073 254 L CA 1.591 56.246 54.840 -0.308 0.000 0.753 254 L CB -0.604 41.081 42.059 -0.624 0.000 0.890 254 L HN 0.397 nan 8.230 nan 0.000 0.432 255 I N 0.018 120.516 120.570 -0.121 0.000 2.099 255 I HA -0.240 3.930 4.170 -0.000 0.000 0.239 255 I C -0.316 175.744 176.117 -0.095 0.000 1.066 255 I CA 1.448 62.724 61.300 -0.039 0.000 1.324 255 I CB -1.716 36.322 38.000 0.063 0.000 1.037 255 I HN 0.245 nan 8.210 nan 0.000 0.401 256 P HA -0.089 nan 4.420 nan 0.000 0.217 256 P C 1.980 179.166 177.300 -0.189 0.000 1.150 256 P CA 1.116 63.851 63.100 -0.608 0.000 0.832 256 P CB 0.006 31.101 31.700 -1.008 0.000 0.787 257 V N -0.290 119.542 119.914 -0.137 0.000 2.270 257 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 257 V C 2.372 178.426 176.094 -0.066 0.000 1.043 257 V CA 2.588 64.838 62.300 -0.083 0.000 1.014 257 V CB -1.868 29.941 31.823 -0.023 0.000 0.645 257 V HN 0.165 nan 8.190 nan 0.000 0.447 258 T N 0.488 115.012 114.554 -0.050 0.000 2.699 258 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 258 T C 1.881 176.635 174.700 0.090 0.000 1.036 258 T CA 1.719 63.801 62.100 -0.030 0.000 1.147 258 T CB -0.351 68.489 68.868 -0.048 0.000 0.862 258 T HN 0.277 nan 8.240 nan 0.000 0.446 259 L N 0.399 121.691 121.223 0.115 0.000 2.046 259 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 259 L C 2.994 179.978 176.870 0.189 0.000 1.077 259 L CA 1.414 56.400 54.840 0.243 0.000 0.747 259 L CB -0.976 41.311 42.059 0.381 0.000 0.896 259 L HN 0.378 nan 8.230 nan 0.000 0.432 260 G N -0.235 108.514 108.800 -0.085 0.000 2.421 260 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 260 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 260 G C 1.349 176.079 174.900 -0.284 0.000 1.171 260 G CA 0.684 45.415 45.100 -0.616 0.000 0.775 260 G HN 0.314 nan 8.290 nan 0.000 0.543 261 N N 0.776 119.417 118.700 -0.098 0.000 2.104 261 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 261 N C 2.213 177.794 175.510 0.118 0.000 1.024 261 N CA 0.916 53.976 53.050 0.017 0.000 0.853 261 N CB -0.292 38.283 38.487 0.147 0.000 1.008 261 N HN 0.374 nan 8.380 nan 0.000 0.424 262 I N 0.296 120.996 120.570 0.217 0.000 2.142 262 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 262 I C 2.045 178.230 176.117 0.114 0.000 1.078 262 I CA 0.855 62.281 61.300 0.210 0.000 1.343 262 I CB -0.411 37.718 38.000 0.215 0.000 1.046 262 I HN -0.084 nan 8.210 nan 0.000 0.405 263 V N 1.300 121.271 119.914 0.095 0.000 2.392 263 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 263 V C 2.596 178.710 176.094 0.035 0.000 1.059 263 V CA 2.194 64.547 62.300 0.088 0.000 1.051 263 V CB -1.485 30.431 31.823 0.154 0.000 0.658 263 V HN 0.609 nan 8.190 nan 0.000 0.455 264 G N -0.016 108.763 108.800 -0.035 0.000 2.418 264 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 264 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 264 G C 1.574 176.493 174.900 0.032 0.000 1.158 264 G CA 0.927 46.002 45.100 -0.041 0.000 0.771 264 G HN 0.599 nan 8.290 nan 0.000 0.545 265 G N 0.405 109.230 108.800 0.041 0.000 2.464 265 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 265 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 265 G C 1.685 176.668 174.900 0.140 0.000 1.138 265 G CA 1.193 46.335 45.100 0.071 0.000 0.793 265 G HN 0.556 nan 8.290 nan 0.000 0.539 266 G N 0.747 109.618 108.800 0.118 0.000 2.421 266 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 266 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 266 G C 1.759 176.739 174.900 0.134 0.000 1.171 266 G CA 1.174 46.342 45.100 0.114 0.000 0.775 266 G HN 0.272 nan 8.290 nan 0.000 0.543 267 V N 0.358 120.351 119.914 0.132 0.000 2.255 267 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 267 V C 2.333 178.521 176.094 0.158 0.000 1.051 267 V CA 2.026 64.406 62.300 0.133 0.000 1.018 267 V CB -0.666 31.221 31.823 0.106 0.000 0.641 267 V HN 0.373 nan 8.190 nan 0.000 0.445 268 F N 0.449 120.420 119.950 0.036 0.000 2.095 268 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 268 F C 2.235 178.070 175.800 0.059 0.000 1.104 268 F CA 2.072 60.083 58.000 0.018 0.000 1.232 268 F CB -0.319 38.668 39.000 -0.022 0.000 0.987 268 F HN -0.050 nan 8.300 nan 0.000 0.475 269 V N 0.222 120.312 119.914 0.294 0.000 2.307 269 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 269 V C 2.765 179.011 176.094 0.252 0.000 1.045 269 V CA 1.936 64.381 62.300 0.242 0.000 1.024 269 V CB -1.634 30.297 31.823 0.180 0.000 0.651 269 V HN 0.546 nan 8.190 nan 0.000 0.449 270 G N -0.674 108.239 108.800 0.189 0.000 2.440 270 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.218 270 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.218 270 G C 1.577 176.661 174.900 0.308 0.000 1.154 270 G CA 1.480 46.704 45.100 0.205 0.000 0.767 270 G HN 0.405 nan 8.290 nan 0.000 0.552 271 M N -0.541 119.176 119.600 0.195 0.000 2.067 271 M HA 0.016 4.496 4.480 -0.000 0.000 0.260 271 M C 2.135 178.465 176.300 0.049 0.000 1.069 271 M CA 1.589 56.954 55.300 0.109 0.000 1.117 271 M CB -0.669 31.874 32.600 -0.095 0.000 1.334 271 M HN 0.470 nan 8.290 nan 0.000 0.407 272 W N -0.417 120.728 121.300 -0.258 0.000 2.318 272 W HA -0.330 4.330 4.660 -0.000 0.000 0.313 272 W C 2.300 178.785 176.519 -0.057 0.000 1.221 272 W CA 2.463 59.642 57.345 -0.277 0.000 1.266 272 W CB -0.999 28.245 29.460 -0.360 0.000 1.150 272 W HN 0.469 nan 8.180 nan 0.000 0.496 273 Y N -0.752 119.608 120.300 0.101 0.000 2.128 273 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 273 Y C 2.079 177.828 175.900 -0.252 0.000 1.154 273 Y CA 2.495 60.499 58.100 -0.160 0.000 1.149 273 Y CB -1.226 37.184 38.460 -0.083 0.000 0.976 273 Y HN 0.035 nan 8.280 nan 0.000 0.505 274 W N 0.451 121.636 121.300 -0.193 0.000 2.363 274 W HA -0.188 4.472 4.660 -0.000 0.000 0.296 274 W C 2.183 178.548 176.519 -0.255 0.000 1.212 274 W CA 1.165 58.352 57.345 -0.263 0.000 1.260 274 W CB -0.288 29.127 29.460 -0.075 0.000 1.131 274 W HN 0.088 nan 8.180 nan 0.000 0.530 275 L N -0.162 121.030 121.223 -0.053 0.000 2.275 275 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 275 L C 1.938 178.668 176.870 -0.234 0.000 1.119 275 L CA 0.506 55.269 54.840 -0.128 0.000 0.790 275 L CB -0.576 41.382 42.059 -0.169 0.000 0.919 275 L HN 0.042 nan 8.230 nan 0.000 0.443 276 I N -1.438 118.875 120.570 -0.428 0.000 2.716 276 I HA -0.232 3.938 4.170 -0.000 0.000 0.259 276 I C 2.318 178.256 176.117 -0.298 0.000 1.172 276 I CA 1.236 62.274 61.300 -0.436 0.000 1.478 276 I CB -1.084 36.501 38.000 -0.691 0.000 1.104 276 I HN 0.240 nan 8.210 nan 0.000 0.439 277 Y N 1.754 121.786 120.300 -0.446 0.000 2.373 277 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 277 Y C 1.330 177.151 175.900 -0.131 0.000 1.129 277 Y CA 0.736 58.639 58.100 -0.328 0.000 1.226 277 Y CB 0.106 38.309 38.460 -0.428 0.000 1.000 277 Y HN -0.059 nan 8.280 nan 0.000 0.549 278 L N 0.000 121.230 121.223 0.011 0.000 2.949 278 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 278 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 278 L CB 0.000 42.093 42.059 0.057 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502