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 3lif_1_A DATA FIRST_RESID 43 DATA SEQUENCE DSHKIALAQS ETEXRNLSHS LAEHATHTFQ GADVVLDDIV SFXKWRPHPS DATA SEQUENCE PVFNERLRAL ADNLPQLSDV AILDADGQLT YASVKPVPAL DNSDRSYFRY DATA SEQUENCE HRANDDHTLL ITGPIQSRTS GVWVFVVSRR LETTDGKFFG VVVATIESEY DATA SEQUENCE FSTFYKTFDL GPGGSISLLH SDGRLLIQWP SLQTGRDXAN XVLFQKALPR DATA SEQUENCE SPDGYYLTVS PFDGLTKYLA YRRVSRYPLV VTVARTEDSV LSG 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.281 176.300 -0.032 0.000 2.045 43 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 43 D CB 0.000 40.820 40.800 0.033 0.000 0.688 44 S N 0.350 115.995 115.700 -0.091 0.000 2.359 44 S HA -0.185 4.284 4.470 -0.002 0.000 0.224 44 S C 1.570 176.131 174.600 -0.065 0.000 1.035 44 S CA 0.988 59.118 58.200 -0.116 0.000 1.018 44 S CB -0.168 62.896 63.200 -0.226 0.000 0.876 44 S HN 0.491 nan 8.310 nan 0.000 0.448 45 H N 1.240 120.306 119.070 -0.006 0.000 2.518 45 H HA 0.059 4.613 4.556 -0.003 0.000 0.292 45 H C 1.989 177.307 175.328 -0.015 0.000 1.068 45 H CA 0.847 56.891 56.048 -0.008 0.000 1.275 45 H CB 0.053 29.817 29.762 0.003 0.000 1.375 45 H HN 0.311 nan 8.280 nan 0.000 0.563 46 K N 0.212 120.660 120.400 0.080 0.000 2.099 46 K HA 0.022 4.341 4.320 -0.002 0.000 0.203 46 K C 2.320 178.924 176.600 0.007 0.000 1.047 46 K CA 0.305 56.614 56.287 0.038 0.000 0.963 46 K CB -0.110 32.407 32.500 0.028 0.000 0.759 46 K HN 0.173 nan 8.250 nan 0.000 0.451 47 I N 1.692 122.261 120.570 -0.002 0.000 2.264 47 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 47 I C 2.391 178.495 176.117 -0.022 0.000 1.111 47 I CA 1.424 62.714 61.300 -0.017 0.000 1.382 47 I CB -0.324 37.664 38.000 -0.020 0.000 1.060 47 I HN 0.078 nan 8.210 nan 0.000 0.418 48 A N -0.087 122.730 122.820 -0.004 0.000 1.970 48 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 48 A C 2.268 179.831 177.584 -0.034 0.000 1.170 48 A CA 0.854 52.888 52.037 -0.005 0.000 0.645 48 A CB -0.585 18.437 19.000 0.036 0.000 0.816 48 A HN 0.364 nan 8.150 nan 0.000 0.447 49 L N -0.835 120.362 121.223 -0.042 0.000 2.109 49 L HA -0.126 4.212 4.340 -0.002 0.000 0.207 49 L C 3.015 179.804 176.870 -0.135 0.000 1.086 49 L CA 0.910 55.683 54.840 -0.112 0.000 0.760 49 L CB -0.372 41.617 42.059 -0.117 0.000 0.910 49 L HN 0.436 nan 8.230 nan 0.000 0.437 50 A N -0.400 122.362 122.820 -0.096 0.000 1.969 50 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 50 A C 2.153 179.659 177.584 -0.130 0.000 1.169 50 A CA 1.283 53.251 52.037 -0.114 0.000 0.635 50 A CB -0.285 18.670 19.000 -0.075 0.000 0.810 50 A HN 0.516 nan 8.150 nan 0.000 0.445 51 Q N -0.785 118.957 119.800 -0.097 0.000 2.269 51 Q HA -0.050 4.288 4.340 -0.002 0.000 0.201 51 Q C 2.280 178.219 176.000 -0.102 0.000 0.946 51 Q CA 1.184 56.934 55.803 -0.088 0.000 0.877 51 Q CB -0.206 28.498 28.738 -0.057 0.000 0.963 51 Q HN 0.659 nan 8.270 nan 0.000 0.472 52 S N 1.400 117.036 115.700 -0.108 0.000 2.355 52 S HA -0.231 4.238 4.470 -0.002 0.000 0.222 52 S C 1.937 176.443 174.600 -0.156 0.000 1.031 52 S CA 1.332 59.473 58.200 -0.098 0.000 0.993 52 S CB -0.082 63.066 63.200 -0.087 0.000 0.859 52 S HN 0.436 nan 8.310 nan 0.000 0.453 53 E N -0.128 119.895 120.200 -0.295 0.000 2.070 53 E HA -0.170 4.179 4.350 -0.002 0.000 0.197 53 E C 1.887 178.217 176.600 -0.449 0.000 1.004 53 E CA 1.815 57.813 56.400 -0.671 0.000 0.805 53 E CB -0.478 28.693 29.700 -0.881 0.000 0.744 53 E HN 0.585 nan 8.360 nan 0.000 0.451 54 T N 0.995 115.382 114.554 -0.278 0.000 2.759 54 T HA -0.140 4.208 4.350 -0.002 0.000 0.269 54 T C 0.518 175.137 174.700 -0.135 0.000 1.042 54 T CA 1.211 63.197 62.100 -0.189 0.000 1.140 54 T CB -0.188 68.600 68.868 -0.133 0.000 0.864 54 T HN 0.301 nan 8.240 nan 0.000 0.455 58 N N 1.485 120.164 118.700 -0.035 0.000 2.216 58 N HA -0.107 4.632 4.740 -0.002 0.000 0.183 58 N C 1.532 177.066 175.510 0.040 0.000 1.017 58 N CA 0.930 53.979 53.050 -0.003 0.000 0.861 58 N CB 0.089 38.559 38.487 -0.028 0.000 0.986 58 N HN -0.046 nan 8.380 nan 0.000 0.428 59 L N 1.692 122.907 121.223 -0.013 0.000 2.012 59 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 59 L C 2.457 179.285 176.870 -0.070 0.000 1.073 59 L CA 1.711 56.506 54.840 -0.075 0.000 0.748 59 L CB -1.195 40.769 42.059 -0.158 0.000 0.891 59 L HN 0.196 nan 8.230 nan 0.000 0.431 60 S N -1.620 114.056 115.700 -0.039 0.000 2.374 60 S HA -0.371 4.098 4.470 -0.002 0.000 0.227 60 S C 2.150 176.783 174.600 0.055 0.000 1.037 60 S CA 1.715 59.908 58.200 -0.012 0.000 1.024 60 S CB -1.027 62.169 63.200 -0.006 0.000 0.861 60 S HN 0.756 nan 8.310 nan 0.000 0.456 61 H N 0.803 119.873 119.070 0.000 0.000 2.353 61 H HA 0.029 4.583 4.556 -0.004 0.000 0.300 61 H C 2.309 177.686 175.328 0.082 0.000 1.090 61 H CA 1.974 58.044 56.048 0.036 0.000 1.327 61 H CB -0.444 29.331 29.762 0.022 0.000 1.383 61 H HN 0.464 nan 8.280 nan 0.000 0.508 62 S N 0.023 115.866 115.700 0.239 0.000 2.356 62 S HA -0.133 4.336 4.470 -0.002 0.000 0.223 62 S C 2.231 176.988 174.600 0.262 0.000 1.032 62 S CA 1.290 59.637 58.200 0.245 0.000 1.005 62 S CB -0.276 63.066 63.200 0.237 0.000 0.867 62 S HN 0.345 nan 8.310 nan 0.000 0.449 63 L N 1.142 122.471 121.223 0.176 0.000 2.042 63 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 63 L C 2.776 179.828 176.870 0.304 0.000 1.076 63 L CA 1.269 56.264 54.840 0.258 0.000 0.749 63 L CB -0.735 41.337 42.059 0.021 0.000 0.893 63 L HN 0.323 nan 8.230 nan 0.000 0.432 64 A N -0.246 122.668 122.820 0.156 0.000 1.902 64 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 64 A C 2.207 179.889 177.584 0.163 0.000 1.181 64 A CA 1.549 53.660 52.037 0.124 0.000 0.623 64 A CB -0.376 18.624 19.000 -0.001 0.000 0.818 64 A HN 0.446 nan 8.150 nan 0.000 0.443 65 E N -1.342 118.933 120.200 0.125 0.000 2.072 65 E HA -0.199 4.149 4.350 -0.002 0.000 0.191 65 E C 1.995 178.756 176.600 0.267 0.000 0.985 65 E CA 0.914 57.409 56.400 0.158 0.000 0.801 65 E CB -0.397 29.372 29.700 0.115 0.000 0.750 65 E HN 0.816 nan 8.360 nan 0.000 0.452 66 H N 0.705 119.909 119.070 0.223 0.000 2.390 66 H HA -0.139 4.414 4.556 -0.004 0.000 0.298 66 H C 1.872 177.394 175.328 0.324 0.000 1.106 66 H CA 1.667 57.842 56.048 0.211 0.000 1.297 66 H CB 0.176 30.082 29.762 0.240 0.000 1.375 66 H HN 0.161 nan 8.280 nan 0.000 0.509 67 A N 0.170 123.283 122.820 0.487 0.000 1.855 67 A HA -0.130 4.189 4.320 -0.002 0.000 0.215 67 A C 2.687 180.513 177.584 0.403 0.000 1.191 67 A CA 1.937 54.303 52.037 0.548 0.000 0.613 67 A CB -1.117 18.153 19.000 0.449 0.000 0.829 67 A HN 0.512 nan 8.150 nan 0.000 0.442 68 T N -0.946 113.805 114.554 0.330 0.000 2.624 68 T HA -0.245 4.103 4.350 -0.002 0.000 0.268 68 T C 1.893 176.769 174.700 0.294 0.000 1.041 68 T CA 1.703 64.016 62.100 0.356 0.000 1.159 68 T CB -0.582 68.466 68.868 0.300 0.000 0.863 68 T HN 0.648 nan 8.240 nan 0.000 0.434 69 H N 0.403 119.539 119.070 0.109 0.000 2.353 69 H HA -0.085 4.473 4.556 0.004 0.000 0.300 69 H C 2.232 177.523 175.328 -0.063 0.000 1.090 69 H CA 1.744 57.805 56.048 0.023 0.000 1.327 69 H CB -0.048 29.697 29.762 -0.027 0.000 1.383 69 H HN 0.307 nan 8.280 nan 0.000 0.508 70 T N 0.558 115.037 114.554 -0.124 0.000 2.708 70 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 70 T C 1.839 176.321 174.700 -0.363 0.000 1.037 70 T CA 1.439 63.344 62.100 -0.325 0.000 1.146 70 T CB -0.572 68.073 68.868 -0.373 0.000 0.865 70 T HN 0.198 nan 8.240 nan 0.000 0.435 71 F N 1.362 121.169 119.950 -0.237 0.000 2.171 71 F HA -0.093 4.433 4.527 -0.003 0.000 0.300 71 F C 2.780 178.419 175.800 -0.269 0.000 1.090 71 F CA 1.084 58.838 58.000 -0.409 0.000 1.293 71 F CB -0.575 37.818 39.000 -1.012 0.000 1.013 71 F HN 0.105 nan 8.300 nan 0.000 0.486 72 Q N 0.326 120.142 119.800 0.026 0.000 2.061 72 Q HA -0.112 4.227 4.340 -0.002 0.000 0.204 72 Q C 2.546 178.506 176.000 -0.067 0.000 0.984 72 Q CA 1.973 57.835 55.803 0.098 0.000 0.846 72 Q CB -0.838 27.945 28.738 0.075 0.000 0.902 72 Q HN 0.381 nan 8.270 nan 0.000 0.421 73 G N -0.156 108.505 108.800 -0.231 0.000 2.469 73 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 73 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 73 G C 1.414 176.200 174.900 -0.190 0.000 1.150 73 G CA 1.059 45.998 45.100 -0.268 0.000 0.763 73 G HN 0.519 nan 8.290 nan 0.000 0.561 74 A N 0.418 123.118 122.820 -0.199 0.000 1.897 74 A HA 0.011 4.330 4.320 -0.002 0.000 0.215 74 A C 2.110 179.660 177.584 -0.057 0.000 1.181 74 A CA 1.971 53.910 52.037 -0.163 0.000 0.620 74 A CB -0.485 18.383 19.000 -0.220 0.000 0.821 74 A HN 0.311 nan 8.150 nan 0.000 0.443 75 D N -0.015 120.393 120.400 0.013 0.000 2.106 75 D HA -0.140 4.499 4.640 -0.002 0.000 0.191 75 D C 1.973 178.299 176.300 0.044 0.000 0.997 75 D CA 1.628 55.679 54.000 0.085 0.000 0.834 75 D CB -0.307 40.601 40.800 0.180 0.000 0.956 75 D HN 0.118 nan 8.370 nan 0.000 0.448 76 V N 0.025 119.947 119.914 0.014 0.000 2.282 76 V HA -0.248 3.870 4.120 -0.002 0.000 0.249 76 V C 2.738 178.821 176.094 -0.018 0.000 1.057 76 V CA 1.417 63.718 62.300 0.001 0.000 1.032 76 V CB -0.374 31.435 31.823 -0.023 0.000 0.645 76 V HN 0.117 nan 8.190 nan 0.000 0.447 77 V N -0.495 119.389 119.914 -0.049 0.000 2.343 77 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 77 V C 2.271 178.342 176.094 -0.039 0.000 1.051 77 V CA 1.790 64.053 62.300 -0.062 0.000 1.036 77 V CB -0.421 31.343 31.823 -0.099 0.000 0.654 77 V HN 0.436 nan 8.190 nan 0.000 0.451 78 L N -0.375 120.836 121.223 -0.021 0.000 2.046 78 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 78 L C 2.438 179.317 176.870 0.016 0.000 1.077 78 L CA 1.870 56.709 54.840 -0.001 0.000 0.747 78 L CB -0.891 41.178 42.059 0.016 0.000 0.896 78 L HN 0.390 nan 8.230 nan 0.000 0.432 79 D N 0.425 120.841 120.400 0.027 0.000 2.123 79 D HA -0.212 4.427 4.640 -0.002 0.000 0.196 79 D C 1.675 177.993 176.300 0.029 0.000 0.992 79 D CA 1.242 55.267 54.000 0.041 0.000 0.833 79 D CB 0.015 40.852 40.800 0.060 0.000 0.954 79 D HN 0.219 nan 8.370 nan 0.000 0.455 80 D N -0.152 120.254 120.400 0.010 0.000 2.158 80 D HA -0.151 4.487 4.640 -0.002 0.000 0.197 80 D C 2.195 178.506 176.300 0.018 0.000 0.995 80 D CA 0.634 54.635 54.000 0.002 0.000 0.846 80 D CB -0.218 40.563 40.800 -0.031 0.000 0.941 80 D HN 0.383 nan 8.370 nan 0.000 0.456 81 I N -0.198 120.385 120.570 0.023 0.000 2.333 81 I HA -0.169 4.000 4.170 -0.002 0.000 0.246 81 I C 2.407 178.566 176.117 0.070 0.000 1.106 81 I CA 0.237 61.580 61.300 0.071 0.000 1.411 81 I CB -0.079 37.961 38.000 0.066 0.000 1.082 81 I HN -0.141 nan 8.210 nan 0.000 0.420 82 V N 0.491 120.427 119.914 0.037 0.000 2.317 82 V HA -0.355 3.764 4.120 -0.002 0.000 0.251 82 V C 2.556 178.642 176.094 -0.014 0.000 1.065 82 V CA 2.387 64.696 62.300 0.015 0.000 1.049 82 V CB -0.564 31.266 31.823 0.011 0.000 0.651 82 V HN 0.401 nan 8.190 nan 0.000 0.450 83 S N -1.616 114.079 115.700 -0.009 0.000 2.345 83 S HA 0.010 4.478 4.470 -0.002 0.000 0.219 83 S C 0.829 175.289 174.600 -0.234 0.000 1.031 83 S CA 0.370 58.528 58.200 -0.070 0.000 0.984 83 S CB -0.272 62.918 63.200 -0.016 0.000 0.874 83 S HN 0.458 nan 8.310 nan 0.000 0.451 87 W N 2.795 123.916 121.300 -0.299 0.000 2.987 87 W HA 0.510 5.169 4.660 -0.002 0.000 0.441 87 W C -0.554 175.703 176.519 -0.437 0.000 0.853 87 W CA -0.401 56.757 57.345 -0.312 0.000 2.222 87 W CB -0.036 29.297 29.460 -0.213 0.000 1.139 87 W HN 0.011 nan 8.180 nan 0.000 0.819 88 R N 0.832 121.005 120.500 -0.546 0.000 2.533 88 R HA 0.150 4.488 4.340 -0.002 0.000 0.268 88 R C -2.481 173.547 176.300 -0.453 0.000 1.303 88 R CA -0.813 54.925 56.100 -0.604 0.000 1.429 88 R CB 0.798 30.434 30.300 -1.107 0.000 1.361 88 R HN -0.138 nan 8.270 nan 0.000 0.745 89 P HA 0.092 nan 4.420 nan 0.000 0.255 89 P C -0.615 176.403 177.300 -0.471 0.000 1.248 89 P CA 0.614 63.409 63.100 -0.509 0.000 0.807 89 P CB 0.332 31.660 31.700 -0.620 0.000 1.150 90 H N -1.777 117.274 119.070 -0.031 0.000 2.712 90 H HA 0.200 4.755 4.556 -0.002 0.000 0.226 90 H C -2.101 173.250 175.328 0.039 0.000 1.422 90 H CA -1.724 54.380 56.048 0.094 0.000 1.270 90 H CB -0.321 29.511 29.762 0.115 0.000 1.891 90 H HN 0.115 nan 8.280 nan 0.000 0.518 91 P HA -0.002 nan 4.420 nan 0.000 0.273 91 P C 0.478 177.877 177.300 0.166 0.000 1.252 91 P CA -0.071 62.972 63.100 -0.095 0.000 0.809 91 P CB 0.902 32.316 31.700 -0.477 0.000 1.017 92 S N -1.716 114.089 115.700 0.174 0.000 2.722 92 S HA 0.387 4.856 4.470 -0.002 0.000 0.292 92 S C -1.952 172.833 174.600 0.309 0.000 1.135 92 S CA -1.337 56.999 58.200 0.227 0.000 1.003 92 S CB 0.665 63.952 63.200 0.146 0.000 1.067 92 S HN 0.145 nan 8.310 nan 0.000 0.546 93 P HA -0.066 nan 4.420 nan 0.000 0.229 93 P C 1.260 178.680 177.300 0.200 0.000 1.147 93 P CA 0.414 63.656 63.100 0.236 0.000 0.766 93 P CB -0.074 31.707 31.700 0.136 0.000 0.775 94 V N -1.435 118.592 119.914 0.190 0.000 2.379 94 V HA -0.212 3.906 4.120 -0.002 0.000 0.245 94 V C 1.940 178.124 176.094 0.149 0.000 1.044 94 V CA 1.318 63.701 62.300 0.139 0.000 1.036 94 V CB -1.070 30.822 31.823 0.114 0.000 0.664 94 V HN 0.005 nan 8.190 nan 0.000 0.453 95 F N 2.079 122.029 119.950 0.001 0.000 2.135 95 F HA -0.300 4.226 4.527 -0.002 0.000 0.300 95 F C 2.199 177.968 175.800 -0.052 0.000 1.074 95 F CA 2.273 60.217 58.000 -0.094 0.000 1.262 95 F CB -0.684 38.191 39.000 -0.207 0.000 1.013 95 F HN 0.338 nan 8.300 nan 0.000 0.489 96 N N 0.405 119.147 118.700 0.070 0.000 2.094 96 N HA -0.182 4.557 4.740 -0.002 0.000 0.191 96 N C 1.795 177.236 175.510 -0.115 0.000 1.023 96 N CA 1.552 54.586 53.050 -0.026 0.000 0.857 96 N CB -0.516 38.024 38.487 0.089 0.000 1.013 96 N HN 0.368 nan 8.380 nan 0.000 0.426 97 E N 0.906 121.065 120.200 -0.070 0.000 2.077 97 E HA -0.106 4.242 4.350 -0.002 0.000 0.193 97 E C 2.029 178.538 176.600 -0.151 0.000 0.989 97 E CA 0.472 56.821 56.400 -0.084 0.000 0.800 97 E CB -0.217 29.459 29.700 -0.039 0.000 0.746 97 E HN 0.350 nan 8.360 nan 0.000 0.452 98 R N 0.451 120.830 120.500 -0.203 0.000 2.080 98 R HA -0.107 4.232 4.340 -0.002 0.000 0.236 98 R C 2.599 178.681 176.300 -0.364 0.000 1.137 98 R CA 1.129 57.063 56.100 -0.277 0.000 0.943 98 R CB -0.394 29.718 30.300 -0.314 0.000 0.846 98 R HN 0.173 nan 8.270 nan 0.000 0.431 99 L N 0.110 121.024 121.223 -0.515 0.000 2.042 99 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 99 L C 2.749 179.468 176.870 -0.253 0.000 1.076 99 L CA 1.707 56.287 54.840 -0.433 0.000 0.749 99 L CB -0.513 41.269 42.059 -0.462 0.000 0.893 99 L HN 0.286 nan 8.230 nan 0.000 0.432 100 R N 0.570 120.952 120.500 -0.198 0.000 2.148 100 R HA -0.099 4.240 4.340 -0.002 0.000 0.227 100 R C 2.173 178.396 176.300 -0.129 0.000 1.103 100 R CA 1.222 57.241 56.100 -0.136 0.000 0.983 100 R CB -0.171 30.070 30.300 -0.099 0.000 0.874 100 R HN 0.263 nan 8.270 nan 0.000 0.451 101 A N 1.476 124.210 122.820 -0.145 0.000 1.854 101 A HA -0.066 4.253 4.320 -0.002 0.000 0.214 101 A C 2.022 179.526 177.584 -0.134 0.000 1.192 101 A CA 0.969 52.931 52.037 -0.124 0.000 0.611 101 A CB -0.716 18.211 19.000 -0.122 0.000 0.832 101 A HN 0.344 nan 8.150 nan 0.000 0.442 102 L N 0.266 121.389 121.223 -0.166 0.000 1.997 102 L HA -0.206 4.133 4.340 -0.002 0.000 0.216 102 L C 2.645 179.422 176.870 -0.156 0.000 1.074 102 L CA 2.526 57.264 54.840 -0.169 0.000 0.763 102 L CB -1.285 40.647 42.059 -0.212 0.000 0.890 102 L HN 0.400 nan 8.230 nan 0.000 0.434 103 A N -0.845 121.883 122.820 -0.154 0.000 1.865 103 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 103 A C 1.964 179.472 177.584 -0.127 0.000 1.191 103 A CA 1.893 53.847 52.037 -0.139 0.000 0.623 103 A CB -1.102 17.824 19.000 -0.123 0.000 0.826 103 A HN 0.526 nan 8.150 nan 0.000 0.444 104 D N -0.487 119.847 120.400 -0.110 0.000 2.389 104 D HA -0.091 4.548 4.640 -0.002 0.000 0.221 104 D C 1.481 177.721 176.300 -0.100 0.000 0.974 104 D CA 0.750 54.693 54.000 -0.095 0.000 0.923 104 D CB -0.245 40.508 40.800 -0.078 0.000 0.892 104 D HN 0.567 nan 8.370 nan 0.000 0.518 105 N N -0.600 118.031 118.700 -0.116 0.000 2.322 105 N HA 0.005 4.744 4.740 -0.002 0.000 0.181 105 N C -0.444 174.979 175.510 -0.146 0.000 1.088 105 N CA -0.097 52.883 53.050 -0.116 0.000 0.885 105 N CB 0.805 39.224 38.487 -0.112 0.000 1.013 105 N HN 0.033 nan 8.380 nan 0.000 0.472 106 L N 2.353 123.471 121.223 -0.175 0.000 2.262 106 L HA 0.331 4.670 4.340 -0.002 0.000 0.288 106 L C -1.690 175.016 176.870 -0.274 0.000 1.035 106 L CA -1.333 53.364 54.840 -0.237 0.000 0.820 106 L CB 1.255 43.170 42.059 -0.239 0.000 1.204 106 L HN -0.101 nan 8.230 nan 0.000 0.424 107 P HA -0.100 nan 4.420 nan 0.000 0.229 107 P C 1.051 178.019 177.300 -0.553 0.000 1.160 107 P CA 0.602 63.498 63.100 -0.340 0.000 0.777 107 P CB 0.266 31.814 31.700 -0.254 0.000 0.814 108 Q N -0.483 118.826 119.800 -0.818 0.000 2.403 108 Q HA 0.059 4.397 4.340 -0.002 0.000 0.203 108 Q C 0.084 175.850 176.000 -0.391 0.000 0.932 108 Q CA 0.525 55.845 55.803 -0.805 0.000 0.945 108 Q CB -0.156 27.941 28.738 -1.069 0.000 1.045 108 Q HN 0.292 nan 8.270 nan 0.000 0.511 109 L N 1.407 122.451 121.223 -0.298 0.000 2.325 109 L HA 0.311 4.650 4.340 -0.002 0.000 0.281 109 L C 0.635 177.424 176.870 -0.135 0.000 1.004 109 L CA -0.470 54.256 54.840 -0.189 0.000 0.823 109 L CB 2.034 43.980 42.059 -0.189 0.000 1.236 109 L HN -0.039 nan 8.230 nan 0.000 0.415 110 S N 1.259 116.909 115.700 -0.083 0.000 2.395 110 S HA -0.037 4.432 4.470 -0.002 0.000 0.225 110 S C -0.028 174.532 174.600 -0.066 0.000 1.027 110 S CA 0.889 59.054 58.200 -0.059 0.000 0.965 110 S CB -0.087 63.099 63.200 -0.023 0.000 0.812 110 S HN 0.906 nan 8.310 nan 0.000 0.482 111 D N -1.601 118.758 120.400 -0.067 0.000 2.671 111 D HA 0.511 5.149 4.640 -0.002 0.000 0.273 111 D C -1.384 174.874 176.300 -0.071 0.000 1.264 111 D CA -0.666 53.293 54.000 -0.068 0.000 0.788 111 D CB 1.146 41.917 40.800 -0.049 0.000 1.324 111 D HN -0.075 nan 8.370 nan 0.000 0.424 112 V N -0.884 118.985 119.914 -0.073 0.000 2.888 112 V HA 0.954 5.073 4.120 -0.002 0.000 0.309 112 V C -0.624 175.448 176.094 -0.037 0.000 1.114 112 V CA -0.466 61.793 62.300 -0.067 0.000 0.940 112 V CB 1.263 33.022 31.823 -0.106 0.000 1.021 112 V HN 1.177 nan 8.190 nan 0.000 0.426 113 A N 4.177 127.001 122.820 0.006 0.000 2.594 113 A HA 0.947 5.265 4.320 -0.002 0.000 0.291 113 A C -1.527 176.127 177.584 0.117 0.000 1.105 113 A CA -0.585 51.487 52.037 0.058 0.000 0.694 113 A CB 1.755 20.791 19.000 0.059 0.000 1.291 113 A HN 0.603 nan 8.150 nan 0.000 0.410 114 I N 1.069 121.752 120.570 0.189 0.000 2.441 114 I HA 0.481 4.650 4.170 -0.002 0.000 0.295 114 I C -0.730 175.497 176.117 0.183 0.000 0.994 114 I CA -0.307 61.135 61.300 0.237 0.000 1.144 114 I CB 1.183 39.423 38.000 0.401 0.000 1.314 114 I HN 0.496 nan 8.210 nan 0.000 0.445 115 L N 4.693 126.015 121.223 0.166 0.000 2.365 115 L HA 0.379 4.717 4.340 -0.002 0.000 0.273 115 L C -0.210 176.685 176.870 0.041 0.000 1.000 115 L CA -0.832 54.068 54.840 0.100 0.000 0.819 115 L CB 2.125 44.281 42.059 0.162 0.000 1.284 115 L HN 0.603 nan 8.230 nan 0.000 0.418 116 D N 1.911 122.271 120.400 -0.066 0.000 2.453 116 D HA 0.327 4.965 4.640 -0.002 0.000 0.282 116 D C 0.696 176.935 176.300 -0.101 0.000 1.222 116 D CA -0.295 53.564 54.000 -0.235 0.000 1.079 116 D CB 0.836 41.473 40.800 -0.271 0.000 1.128 116 D HN 0.450 nan 8.370 nan 0.000 0.568 117 A N -1.219 121.505 122.820 -0.160 0.000 2.220 117 A HA 0.063 4.382 4.320 -0.002 0.000 0.211 117 A C 0.991 178.790 177.584 0.358 0.000 1.176 117 A CA 0.186 52.176 52.037 -0.078 0.000 0.834 117 A CB -0.194 18.694 19.000 -0.185 0.000 0.868 117 A HN 0.471 nan 8.150 nan 0.000 0.488 118 D N -0.701 119.791 120.400 0.153 0.000 2.349 118 D HA 0.237 4.876 4.640 -0.002 0.000 0.214 118 D C 1.222 177.428 176.300 -0.157 0.000 1.063 118 D CA 0.963 55.027 54.000 0.106 0.000 0.847 118 D CB 0.478 41.285 40.800 0.011 0.000 0.933 118 D HN 0.534 nan 8.370 nan 0.000 0.513 119 G N 1.263 109.863 108.800 -0.334 0.000 2.157 119 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.248 119 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.248 119 G C 0.303 174.942 174.900 -0.435 0.000 0.979 119 G CA -0.305 44.199 45.100 -0.994 0.000 0.650 119 G HN 0.224 nan 8.290 nan 0.000 0.529 120 Q N 0.213 119.878 119.800 -0.226 0.000 2.256 120 Q HA 0.414 4.753 4.340 -0.002 0.000 0.254 120 Q C 0.112 176.050 176.000 -0.102 0.000 0.916 120 Q CA -0.776 54.937 55.803 -0.150 0.000 0.932 120 Q CB 1.510 30.178 28.738 -0.116 0.000 1.207 120 Q HN 0.355 nan 8.270 nan 0.000 0.426 121 L N 4.871 126.045 121.223 -0.081 0.000 2.433 121 L HA 0.082 4.420 4.340 -0.002 0.000 0.275 121 L C 0.948 177.774 176.870 -0.073 0.000 1.128 121 L CA 1.093 55.909 54.840 -0.040 0.000 0.875 121 L CB 0.179 42.223 42.059 -0.024 0.000 1.171 121 L HN 0.782 nan 8.230 nan 0.000 0.463 122 T N 2.171 116.679 114.554 -0.077 0.000 3.034 122 T HA 0.184 4.533 4.350 -0.002 0.000 0.248 122 T C 0.277 174.687 174.700 -0.484 0.000 1.040 122 T CA 0.206 62.142 62.100 -0.273 0.000 1.107 122 T CB 0.021 68.710 68.868 -0.300 0.000 0.932 122 T HN 0.460 nan 8.240 nan 0.000 0.474 123 Y N 0.462 120.818 120.300 0.093 0.000 2.615 123 Y HA 0.752 5.301 4.550 -0.002 0.000 0.341 123 Y C -0.200 175.719 175.900 0.033 0.000 1.089 123 Y CA -1.333 56.828 58.100 0.102 0.000 1.049 123 Y CB 2.127 40.731 38.460 0.241 0.000 1.296 123 Y HN 0.362 nan 8.280 nan 0.000 0.470 124 A N -0.238 122.672 122.820 0.149 0.000 2.599 124 A HA 0.504 4.823 4.320 -0.002 0.000 0.294 124 A C -0.147 177.418 177.584 -0.032 0.000 1.055 124 A CA -0.279 51.778 52.037 0.034 0.000 0.683 124 A CB 0.496 19.511 19.000 0.024 0.000 1.278 124 A HN 0.930 nan 8.150 nan 0.000 0.412 125 S N -0.303 115.354 115.700 -0.071 0.000 2.607 125 S HA 0.248 4.717 4.470 -0.002 0.000 0.224 125 S C 0.681 175.246 174.600 -0.058 0.000 0.969 125 S CA 0.736 58.881 58.200 -0.091 0.000 0.927 125 S CB -0.780 62.352 63.200 -0.112 0.000 0.772 125 S HN 0.928 nan 8.310 nan 0.000 0.533 126 V N 1.916 121.808 119.914 -0.037 0.000 3.109 126 V HA 0.624 4.743 4.120 -0.002 0.000 0.317 126 V C -0.084 175.999 176.094 -0.019 0.000 1.074 126 V CA -0.996 61.287 62.300 -0.028 0.000 1.033 126 V CB 1.294 33.103 31.823 -0.023 0.000 1.111 126 V HN 0.585 nan 8.190 nan 0.000 0.458 127 K N 0.669 121.058 120.400 -0.017 0.000 2.557 127 K HA 0.583 4.901 4.320 -0.002 0.000 0.261 127 K C -3.184 173.409 176.600 -0.012 0.000 0.932 127 K CA -1.331 54.949 56.287 -0.012 0.000 0.829 127 K CB 1.444 33.939 32.500 -0.009 0.000 1.358 127 K HN 0.488 nan 8.250 nan 0.000 0.430 128 P HA 0.076 nan 4.420 nan 0.000 0.271 128 P C -0.714 176.579 177.300 -0.012 0.000 1.238 128 P CA -0.671 62.423 63.100 -0.010 0.000 0.794 128 P CB 0.363 32.056 31.700 -0.011 0.000 0.959 129 V N 2.865 122.772 119.914 -0.012 0.000 2.364 129 V HA 0.223 4.341 4.120 -0.002 0.000 0.272 129 V C -1.859 174.221 176.094 -0.023 0.000 1.036 129 V CA -1.183 61.109 62.300 -0.013 0.000 0.880 129 V CB 0.709 32.525 31.823 -0.011 0.000 0.991 129 V HN 0.597 nan 8.190 nan 0.000 0.460 130 P HA 0.263 nan 4.420 nan 0.000 0.256 130 P C 0.042 177.321 177.300 -0.036 0.000 1.689 130 P CA -0.167 62.916 63.100 -0.028 0.000 1.124 130 P CB 0.890 32.574 31.700 -0.027 0.000 1.766 131 A N 4.968 127.762 122.820 -0.044 0.000 2.958 131 A HA 0.189 4.508 4.320 -0.002 0.000 0.247 131 A C 0.533 178.082 177.584 -0.059 0.000 1.679 131 A CA -0.041 51.961 52.037 -0.058 0.000 1.345 131 A CB -0.826 18.132 19.000 -0.070 0.000 1.013 131 A HN 0.331 nan 8.150 nan 0.000 0.641 132 L N -0.392 120.798 121.223 -0.056 0.000 2.469 132 L HA 0.356 4.695 4.340 -0.002 0.000 0.253 132 L C 0.464 177.284 176.870 -0.084 0.000 1.143 132 L CA -0.537 54.265 54.840 -0.063 0.000 0.804 132 L CB 0.371 42.396 42.059 -0.056 0.000 1.214 132 L HN 0.505 nan 8.230 nan 0.000 0.476 133 D N -0.508 119.836 120.400 -0.093 0.000 2.313 133 D HA 0.185 4.824 4.640 -0.002 0.000 0.239 133 D C -0.066 176.142 176.300 -0.154 0.000 1.142 133 D CA 0.123 54.046 54.000 -0.130 0.000 0.847 133 D CB 0.314 41.048 40.800 -0.110 0.000 1.082 133 D HN 0.462 nan 8.370 nan 0.000 0.480 134 N N 1.061 119.626 118.700 -0.224 0.000 2.238 134 N HA 0.010 4.749 4.740 -0.002 0.000 0.235 134 N C 0.871 176.152 175.510 -0.381 0.000 1.209 134 N CA -0.095 52.815 53.050 -0.234 0.000 0.879 134 N CB 0.757 39.152 38.487 -0.155 0.000 1.136 134 N HN 0.329 nan 8.380 nan 0.000 0.517 135 S N 0.203 115.605 115.700 -0.497 0.000 2.528 135 S HA -0.195 4.273 4.470 -0.002 0.000 0.244 135 S C 1.395 175.919 174.600 -0.128 0.000 0.982 135 S CA 1.043 58.889 58.200 -0.590 0.000 0.953 135 S CB -0.272 62.693 63.200 -0.391 0.000 0.754 135 S HN 0.449 nan 8.310 nan 0.000 0.529 136 D N 0.337 120.660 120.400 -0.129 0.000 2.347 136 D HA -0.014 4.625 4.640 -0.002 0.000 0.213 136 D C 0.781 177.044 176.300 -0.061 0.000 0.985 136 D CA 0.012 53.979 54.000 -0.056 0.000 0.879 136 D CB -0.200 40.565 40.800 -0.059 0.000 0.919 136 D HN 0.165 nan 8.370 nan 0.000 0.526 137 R N 1.205 121.619 120.500 -0.143 0.000 2.438 137 R HA 0.118 4.457 4.340 -0.002 0.000 0.287 137 R C 1.598 177.762 176.300 -0.227 0.000 1.077 137 R CA 0.315 56.261 56.100 -0.257 0.000 1.034 137 R CB 0.903 30.884 30.300 -0.532 0.000 0.993 137 R HN 0.045 nan 8.270 nan 0.000 0.459 138 S N 3.728 119.353 115.700 -0.125 0.000 2.368 138 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 138 S C 1.872 176.480 174.600 0.014 0.000 1.030 138 S CA 1.505 59.692 58.200 -0.021 0.000 0.999 138 S CB -0.794 62.421 63.200 0.025 0.000 0.844 138 S HN 0.791 nan 8.310 nan 0.000 0.459 139 Y N 0.665 121.011 120.300 0.076 0.000 2.274 139 Y HA 0.017 4.566 4.550 -0.001 0.000 0.290 139 Y C 2.130 178.106 175.900 0.126 0.000 1.145 139 Y CA 0.625 58.750 58.100 0.042 0.000 1.203 139 Y CB -0.977 37.539 38.460 0.094 0.000 0.984 139 Y HN 0.261 nan 8.280 nan 0.000 0.533 140 F N 1.852 121.636 119.950 -0.277 0.000 2.084 140 F HA -0.051 4.475 4.527 -0.002 0.000 0.296 140 F C 2.450 178.255 175.800 0.008 0.000 1.111 140 F CA 1.478 59.472 58.000 -0.010 0.000 1.224 140 F CB -0.473 38.438 39.000 -0.148 0.000 0.991 140 F HN -0.159 nan 8.300 nan 0.000 0.471 141 R N -1.122 119.328 120.500 -0.084 0.000 2.103 141 R HA -0.262 4.077 4.340 -0.002 0.000 0.242 141 R C 2.229 178.378 176.300 -0.252 0.000 1.142 141 R CA 2.099 58.072 56.100 -0.211 0.000 0.960 141 R CB -1.021 29.260 30.300 -0.031 0.000 0.858 141 R HN 0.526 nan 8.270 nan 0.000 0.439 142 Y N 0.487 120.631 120.300 -0.261 0.000 2.200 142 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 142 Y C 1.873 177.590 175.900 -0.305 0.000 1.137 142 Y CA 1.856 59.796 58.100 -0.267 0.000 1.163 142 Y CB -0.257 38.051 38.460 -0.253 0.000 0.988 142 Y HN 0.170 nan 8.280 nan 0.000 0.518 143 H N -0.879 118.179 119.070 -0.020 0.000 2.457 143 H HA -0.045 4.510 4.556 -0.002 0.000 0.294 143 H C 2.276 177.242 175.328 -0.604 0.000 1.064 143 H CA 1.130 57.103 56.048 -0.124 0.000 1.330 143 H CB -0.023 29.883 29.762 0.240 0.000 1.395 143 H HN 0.232 nan 8.280 nan 0.000 0.541 144 R N 0.670 120.569 120.500 -1.001 0.000 2.148 144 R HA -0.008 4.331 4.340 -0.002 0.000 0.223 144 R C 2.032 177.835 176.300 -0.828 0.000 1.088 144 R CA 0.918 56.009 56.100 -1.681 0.000 0.985 144 R CB 0.034 29.425 30.300 -1.515 0.000 0.880 144 R HN 0.312 nan 8.270 nan 0.000 0.451 145 A N 0.117 122.588 122.820 -0.582 0.000 2.030 145 A HA 0.072 4.390 4.320 -0.002 0.000 0.215 145 A C -0.135 177.234 177.584 -0.358 0.000 1.164 145 A CA 0.413 52.207 52.037 -0.404 0.000 0.697 145 A CB 0.081 18.880 19.000 -0.335 0.000 0.827 145 A HN 0.360 nan 8.150 nan 0.000 0.457 146 N N 1.356 119.797 118.700 -0.432 0.000 2.346 146 N HA 0.388 5.126 4.740 -0.002 0.000 0.289 146 N C -1.863 173.549 175.510 -0.163 0.000 1.027 146 N CA -0.625 52.227 53.050 -0.329 0.000 0.864 146 N CB 1.509 39.676 38.487 -0.533 0.000 1.370 146 N HN 0.225 nan 8.380 nan 0.000 0.481 147 D N 0.729 121.088 120.400 -0.067 0.000 2.453 147 D HA 0.195 4.834 4.640 -0.002 0.000 0.223 147 D C -0.829 175.512 176.300 0.068 0.000 1.183 147 D CA -0.342 53.664 54.000 0.010 0.000 0.933 147 D CB -0.064 40.756 40.800 0.032 0.000 1.038 147 D HN 0.590 nan 8.370 nan 0.000 0.513 148 D N -0.981 119.473 120.400 0.090 0.000 2.615 148 D HA 0.150 4.789 4.640 -0.002 0.000 0.267 148 D C -0.188 176.213 176.300 0.167 0.000 1.236 148 D CA -0.800 53.332 54.000 0.220 0.000 0.839 148 D CB 0.506 41.439 40.800 0.222 0.000 1.380 148 D HN 0.252 nan 8.370 nan 0.000 0.433 149 H N -0.745 118.402 119.070 0.128 0.000 2.542 149 H HA 0.231 4.785 4.556 -0.002 0.000 0.283 149 H C -0.033 175.380 175.328 0.141 0.000 1.059 149 H CA -0.273 55.844 56.048 0.116 0.000 1.162 149 H CB 0.544 30.355 29.762 0.082 0.000 1.539 149 H HN 0.266 nan 8.280 nan 0.000 0.543 150 T N 2.836 117.561 114.554 0.285 0.000 2.902 150 T HA 0.003 4.352 4.350 -0.002 0.000 0.301 150 T C 0.731 175.593 174.700 0.269 0.000 1.012 150 T CA -0.166 62.084 62.100 0.250 0.000 1.151 150 T CB 0.794 69.811 68.868 0.249 0.000 0.946 150 T HN 0.247 nan 8.240 nan 0.000 0.542 151 L N 4.614 125.994 121.223 0.261 0.000 2.559 151 L HA 0.162 4.501 4.340 -0.002 0.000 0.274 151 L C 0.165 177.194 176.870 0.265 0.000 1.205 151 L CA 0.148 55.149 54.840 0.270 0.000 0.907 151 L CB 0.192 42.454 42.059 0.340 0.000 1.153 151 L HN 0.501 nan 8.230 nan 0.000 0.490 152 L N 6.384 127.765 121.223 0.263 0.000 2.309 152 L HA 0.498 4.837 4.340 -0.002 0.000 0.282 152 L C -0.400 176.559 176.870 0.149 0.000 1.036 152 L CA -0.646 54.286 54.840 0.155 0.000 0.806 152 L CB 1.740 43.845 42.059 0.077 0.000 1.220 152 L HN 0.532 nan 8.230 nan 0.000 0.429 153 I N 3.781 124.434 120.570 0.137 0.000 2.354 153 I HA 0.346 4.515 4.170 -0.002 0.000 0.292 153 I C -0.335 175.899 176.117 0.195 0.000 0.989 153 I CA -0.189 61.231 61.300 0.201 0.000 1.188 153 I CB 1.936 40.066 38.000 0.218 0.000 1.342 153 I HN 0.518 nan 8.210 nan 0.000 0.457 154 T N 3.927 118.605 114.554 0.206 0.000 2.916 154 T HA 0.821 5.169 4.350 -0.002 0.000 0.298 154 T C -0.250 174.499 174.700 0.082 0.000 1.031 154 T CA -0.781 61.398 62.100 0.132 0.000 0.993 154 T CB 2.098 71.044 68.868 0.129 0.000 1.045 154 T HN 0.993 nan 8.240 nan 0.000 0.454 155 G N 2.931 111.671 108.800 -0.101 0.000 2.328 155 G HA2 0.502 4.461 3.960 -0.002 0.000 0.299 155 G HA3 0.502 4.461 3.960 -0.002 0.000 0.299 155 G C -3.523 171.016 174.900 -0.602 0.000 1.435 155 G CA -0.912 43.776 45.100 -0.687 0.000 0.865 155 G HN 0.549 nan 8.290 nan 0.000 0.601 156 P HA 0.673 nan 4.420 nan 0.000 0.288 156 P C -0.146 177.123 177.300 -0.052 0.000 1.267 156 P CA -0.568 62.143 63.100 -0.649 0.000 0.815 156 P CB 1.490 33.044 31.700 -0.244 0.000 0.989 157 I N -1.664 118.879 120.570 -0.045 0.000 3.042 157 I HA 0.512 4.681 4.170 -0.002 0.000 0.310 157 I C -0.759 175.076 176.117 -0.470 0.000 1.117 157 I CA -1.514 59.733 61.300 -0.089 0.000 1.003 157 I CB 2.472 40.426 38.000 -0.076 0.000 1.228 157 I HN 0.206 nan 8.210 nan 0.000 0.443 158 Q N 2.823 122.031 119.800 -0.987 0.000 2.377 158 Q HA 0.218 4.556 4.340 -0.002 0.000 0.249 158 Q C -0.213 175.453 176.000 -0.556 0.000 1.005 158 Q CA -0.330 54.700 55.803 -1.289 0.000 0.912 158 Q CB 1.065 28.750 28.738 -1.755 0.000 1.223 158 Q HN 0.788 nan 8.270 nan 0.000 0.459 159 S N 4.324 119.801 115.700 -0.371 0.000 2.546 159 S HA 0.008 4.477 4.470 -0.002 0.000 0.290 159 S C 0.888 175.395 174.600 -0.155 0.000 1.262 159 S CA -0.236 57.855 58.200 -0.182 0.000 1.083 159 S CB 0.414 63.546 63.200 -0.114 0.000 0.859 159 S HN 0.707 nan 8.310 nan 0.000 0.495 160 R N 3.183 123.624 120.500 -0.098 0.000 2.369 160 R HA -0.032 4.307 4.340 -0.002 0.000 0.200 160 R C 1.732 178.002 176.300 -0.051 0.000 1.046 160 R CA 1.171 57.228 56.100 -0.072 0.000 1.057 160 R CB -1.121 29.154 30.300 -0.041 0.000 0.888 160 R HN 0.915 nan 8.270 nan 0.000 0.474 161 T N -4.430 110.095 114.554 -0.048 0.000 2.964 161 T HA 0.028 4.377 4.350 -0.002 0.000 0.249 161 T C 1.515 176.192 174.700 -0.040 0.000 1.000 161 T CA 0.458 62.536 62.100 -0.036 0.000 0.992 161 T CB 0.229 69.082 68.868 -0.024 0.000 1.087 161 T HN 0.152 nan 8.240 nan 0.000 0.489 162 S N -0.421 115.249 115.700 -0.051 0.000 2.733 162 S HA 0.531 5.000 4.470 -0.002 0.000 0.247 162 S C 1.934 176.502 174.600 -0.053 0.000 1.043 162 S CA 0.688 58.864 58.200 -0.041 0.000 1.066 162 S CB 0.044 63.228 63.200 -0.026 0.000 1.045 162 S HN 1.266 nan 8.310 nan 0.000 0.586 163 G N 1.247 109.989 108.800 -0.097 0.000 2.284 163 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.261 163 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.261 163 G C 0.200 175.012 174.900 -0.148 0.000 0.997 163 G CA 0.326 45.353 45.100 -0.122 0.000 0.621 163 G HN 0.907 nan 8.290 nan 0.000 0.534 164 V N 0.413 120.276 119.914 -0.085 0.000 2.715 164 V HA 0.398 4.517 4.120 -0.002 0.000 0.299 164 V C 0.663 176.704 176.094 -0.088 0.000 1.054 164 V CA -0.178 62.113 62.300 -0.015 0.000 1.077 164 V CB 0.748 32.599 31.823 0.046 0.000 0.972 164 V HN 0.279 nan 8.190 nan 0.000 0.484 165 W N 4.652 125.973 121.300 0.034 0.000 2.388 165 W HA 0.537 5.195 4.660 -0.003 0.000 0.308 165 W C 0.060 176.604 176.519 0.042 0.000 1.263 165 W CA -0.069 57.286 57.345 0.018 0.000 1.286 165 W CB 0.958 30.430 29.460 0.019 0.000 1.294 165 W HN 0.596 nan 8.180 nan 0.000 0.493 166 V N 1.013 121.022 119.914 0.159 0.000 3.182 166 V HA 0.635 4.754 4.120 -0.002 0.000 0.308 166 V C -1.057 175.077 176.094 0.065 0.000 1.240 166 V CA -1.707 60.702 62.300 0.180 0.000 1.063 166 V CB 1.811 33.706 31.823 0.120 0.000 1.076 166 V HN 0.196 nan 8.190 nan 0.000 0.446 167 F N 0.196 120.230 119.950 0.140 0.000 2.450 167 F HA 0.908 5.434 4.527 -0.001 0.000 0.328 167 F C 0.277 176.133 175.800 0.094 0.000 1.068 167 F CA -0.596 57.482 58.000 0.130 0.000 1.007 167 F CB 2.025 41.121 39.000 0.160 0.000 1.251 167 F HN 0.491 nan 8.300 nan 0.000 0.492 168 V N 1.361 121.429 119.914 0.257 0.000 3.147 168 V HA 0.646 4.764 4.120 -0.002 0.000 0.306 168 V C -1.493 174.667 176.094 0.109 0.000 1.209 168 V CA -0.837 61.522 62.300 0.097 0.000 1.023 168 V CB 2.847 34.638 31.823 -0.053 0.000 1.059 168 V HN 0.502 nan 8.190 nan 0.000 0.435 169 V N 2.857 122.799 119.914 0.048 0.000 2.876 169 V HA 0.960 5.079 4.120 -0.002 0.000 0.312 169 V C -0.630 175.483 176.094 0.031 0.000 1.085 169 V CA 0.261 62.622 62.300 0.103 0.000 0.945 169 V CB 2.477 34.390 31.823 0.151 0.000 1.017 169 V HN 1.195 nan 8.190 nan 0.000 0.428 170 S N 5.761 121.529 115.700 0.113 0.000 2.547 170 S HA 0.788 5.256 4.470 -0.002 0.000 0.270 170 S C -1.215 173.493 174.600 0.179 0.000 1.150 170 S CA -0.987 57.297 58.200 0.141 0.000 0.850 170 S CB 2.243 65.537 63.200 0.156 0.000 1.118 170 S HN 0.748 nan 8.310 nan 0.000 0.461 171 R N 0.359 120.846 120.500 -0.023 0.000 2.628 171 R HA 0.472 4.811 4.340 -0.002 0.000 0.288 171 R C -0.653 175.374 176.300 -0.455 0.000 0.980 171 R CA -0.812 55.141 56.100 -0.244 0.000 0.891 171 R CB 1.969 32.240 30.300 -0.048 0.000 1.188 171 R HN 0.776 nan 8.270 nan 0.000 0.450 172 R N 4.247 124.361 120.500 -0.642 0.000 2.458 172 R HA 0.084 4.423 4.340 -0.002 0.000 0.303 172 R C -0.544 175.718 176.300 -0.064 0.000 1.013 172 R CA 0.101 56.072 56.100 -0.216 0.000 1.026 172 R CB 0.249 30.527 30.300 -0.036 0.000 0.948 172 R HN 0.490 nan 8.270 nan 0.000 0.417 173 L N 4.113 125.327 121.223 -0.015 0.000 2.417 173 L HA 0.294 4.633 4.340 -0.002 0.000 0.268 173 L C 0.326 177.199 176.870 0.005 0.000 1.158 173 L CA 0.176 55.015 54.840 -0.001 0.000 0.819 173 L CB 0.951 43.053 42.059 0.071 0.000 1.112 173 L HN 0.677 nan 8.230 nan 0.000 0.458 174 E N 0.062 120.261 120.200 -0.001 0.000 2.383 174 E HA 0.364 4.713 4.350 -0.002 0.000 0.275 174 E C -1.117 175.415 176.600 -0.113 0.000 0.918 174 E CA -0.697 55.705 56.400 0.004 0.000 0.764 174 E CB 2.517 32.222 29.700 0.009 0.000 1.252 174 E HN 0.648 nan 8.360 nan 0.000 0.449 175 T N -1.960 112.539 114.554 -0.092 0.000 2.927 175 T HA 0.128 4.476 4.350 -0.002 0.000 0.281 175 T C 1.496 176.154 174.700 -0.070 0.000 0.998 175 T CA -0.162 61.829 62.100 -0.181 0.000 1.019 175 T CB 1.211 70.007 68.868 -0.120 0.000 1.061 175 T HN 0.654 nan 8.240 nan 0.000 0.518 176 T N -0.878 113.636 114.554 -0.067 0.000 2.751 176 T HA -0.269 4.079 4.350 -0.002 0.000 0.268 176 T C 1.293 175.993 174.700 0.000 0.000 1.045 176 T CA 1.842 63.931 62.100 -0.018 0.000 1.142 176 T CB -0.946 67.910 68.868 -0.020 0.000 0.851 176 T HN 0.831 nan 8.240 nan 0.000 0.474 177 D N 1.384 121.786 120.400 0.004 0.000 2.363 177 D HA 0.160 4.799 4.640 -0.002 0.000 0.220 177 D C 1.633 177.955 176.300 0.036 0.000 0.994 177 D CA 0.603 54.617 54.000 0.022 0.000 0.890 177 D CB -1.166 39.651 40.800 0.029 0.000 0.906 177 D HN 0.712 nan 8.370 nan 0.000 0.530 178 G N 0.565 109.386 108.800 0.035 0.000 2.249 178 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.273 178 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.273 178 G C 0.068 175.014 174.900 0.077 0.000 1.036 178 G CA 0.192 45.322 45.100 0.051 0.000 0.824 178 G HN 0.357 nan 8.290 nan 0.000 0.504 179 K N -0.705 119.750 120.400 0.091 0.000 2.090 179 K HA 0.467 4.786 4.320 -0.002 0.000 0.250 179 K C 0.378 177.097 176.600 0.199 0.000 1.004 179 K CA -1.132 55.237 56.287 0.137 0.000 0.919 179 K CB 0.788 33.366 32.500 0.130 0.000 1.045 179 K HN 0.139 nan 8.250 nan 0.000 0.471 180 F N 1.456 121.447 119.950 0.069 0.000 2.608 180 F HA -0.049 4.476 4.527 -0.002 0.000 0.380 180 F C 0.636 176.540 175.800 0.173 0.000 1.083 180 F CA 0.037 58.085 58.000 0.081 0.000 1.266 180 F CB 0.108 39.120 39.000 0.019 0.000 1.076 180 F HN 0.499 nan 8.300 nan 0.000 0.574 181 F N 4.505 124.045 119.950 -0.683 0.000 2.781 181 F HA 0.485 5.011 4.527 -0.002 0.000 0.322 181 F C 0.572 175.984 175.800 -0.647 0.000 1.108 181 F CA 0.740 58.435 58.000 -0.509 0.000 1.179 181 F CB 0.144 38.994 39.000 -0.251 0.000 1.072 181 F HN 0.780 nan 8.300 nan 0.000 0.545 182 G N 0.604 108.606 108.800 -1.330 0.000 2.395 182 G HA2 0.143 4.102 3.960 -0.002 0.000 0.201 182 G HA3 0.143 4.102 3.960 -0.002 0.000 0.201 182 G C -1.389 173.398 174.900 -0.188 0.000 1.206 182 G CA -0.408 44.358 45.100 -0.558 0.000 1.210 182 G HN 0.582 nan 8.290 nan 0.000 0.557 183 V N -0.042 119.926 119.914 0.091 0.000 2.859 183 V HA 0.477 4.596 4.120 -0.002 0.000 0.276 183 V C -0.146 176.070 176.094 0.204 0.000 1.496 183 V CA -0.190 62.267 62.300 0.262 0.000 0.929 183 V CB 1.354 33.513 31.823 0.560 0.000 1.147 183 V HN 1.518 nan 8.190 nan 0.000 0.449 184 V N 3.773 123.770 119.914 0.138 0.000 2.483 184 V HA 0.909 5.027 4.120 -0.002 0.000 0.295 184 V C -0.257 175.885 176.094 0.080 0.000 1.035 184 V CA -0.798 61.566 62.300 0.108 0.000 0.896 184 V CB 1.601 33.461 31.823 0.061 0.000 0.986 184 V HN 0.625 nan 8.190 nan 0.000 0.447 185 V N 1.398 121.335 119.914 0.038 0.000 2.789 185 V HA 1.003 5.121 4.120 -0.002 0.000 0.311 185 V C 0.021 176.079 176.094 -0.059 0.000 1.073 185 V CA -0.563 61.692 62.300 -0.075 0.000 0.921 185 V CB 1.516 33.239 31.823 -0.166 0.000 1.009 185 V HN 1.317 nan 8.190 nan 0.000 0.426 186 A N 1.543 124.320 122.820 -0.072 0.000 2.515 186 A HA 0.837 5.155 4.320 -0.002 0.000 0.298 186 A C -0.326 177.230 177.584 -0.047 0.000 1.059 186 A CA -0.603 51.398 52.037 -0.060 0.000 0.698 186 A CB 1.840 20.800 19.000 -0.067 0.000 1.289 186 A HN 0.747 nan 8.150 nan 0.000 0.404 187 T N 2.209 116.742 114.554 -0.036 0.000 2.780 187 T HA 0.406 4.755 4.350 -0.002 0.000 0.294 187 T C 0.304 175.011 174.700 0.012 0.000 0.949 187 T CA 0.268 62.369 62.100 0.002 0.000 1.074 187 T CB 0.033 68.903 68.868 0.004 0.000 0.910 187 T HN 0.407 nan 8.240 nan 0.000 0.501 188 I N 3.033 123.649 120.570 0.077 0.000 2.533 188 I HA 0.064 4.233 4.170 -0.002 0.000 0.284 188 I C 0.898 177.072 176.117 0.096 0.000 1.109 188 I CA -0.170 61.172 61.300 0.071 0.000 1.412 188 I CB 0.598 38.707 38.000 0.181 0.000 1.396 188 I HN 0.582 nan 8.210 nan 0.000 0.543 189 E N 4.841 125.060 120.200 0.030 0.000 2.029 189 E HA 0.025 4.374 4.350 -0.002 0.000 0.276 189 E C 1.065 177.778 176.600 0.188 0.000 1.163 189 E CA -0.054 56.386 56.400 0.067 0.000 0.909 189 E CB 0.588 30.278 29.700 -0.016 0.000 1.046 189 E HN 0.629 nan 8.360 nan 0.000 0.406 190 S N 3.147 118.982 115.700 0.226 0.000 2.423 190 S HA -0.232 4.236 4.470 -0.002 0.000 0.231 190 S C 1.771 176.530 174.600 0.264 0.000 1.014 190 S CA 1.013 59.396 58.200 0.306 0.000 0.965 190 S CB -0.167 63.191 63.200 0.263 0.000 0.785 190 S HN 0.693 nan 8.310 nan 0.000 0.495 191 E N 0.218 120.523 120.200 0.176 0.000 2.160 191 E HA -0.249 4.100 4.350 -0.002 0.000 0.195 191 E C 1.766 178.412 176.600 0.076 0.000 0.991 191 E CA 1.231 57.699 56.400 0.113 0.000 0.810 191 E CB -0.371 29.381 29.700 0.085 0.000 0.742 191 E HN 0.734 nan 8.360 nan 0.000 0.466 192 Y N -0.157 120.100 120.300 -0.072 0.000 2.165 192 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 192 Y C 1.520 177.268 175.900 -0.252 0.000 1.155 192 Y CA 1.906 59.882 58.100 -0.205 0.000 1.164 192 Y CB -0.349 37.896 38.460 -0.357 0.000 0.978 192 Y HN 0.073 nan 8.280 nan 0.000 0.513 193 F N -0.215 119.664 119.950 -0.119 0.000 2.187 193 F HA -0.139 4.387 4.527 -0.002 0.000 0.295 193 F C 2.815 178.192 175.800 -0.705 0.000 1.091 193 F CA 1.513 59.243 58.000 -0.449 0.000 1.308 193 F CB -0.958 37.873 39.000 -0.281 0.000 1.030 193 F HN 0.078 nan 8.300 nan 0.000 0.487 194 S N -1.480 114.150 115.700 -0.118 0.000 2.419 194 S HA -0.168 4.301 4.470 -0.002 0.000 0.233 194 S C 1.923 176.307 174.600 -0.360 0.000 1.016 194 S CA 1.666 59.807 58.200 -0.098 0.000 0.974 194 S CB -1.086 62.200 63.200 0.143 0.000 0.786 194 S HN 0.320 nan 8.310 nan 0.000 0.492 195 T N 1.695 116.070 114.554 -0.298 0.000 2.812 195 T HA 0.092 4.441 4.350 -0.002 0.000 0.264 195 T C 1.245 175.755 174.700 -0.316 0.000 1.042 195 T CA 1.071 62.981 62.100 -0.316 0.000 1.140 195 T CB -0.486 68.258 68.868 -0.207 0.000 0.870 195 T HN 0.444 nan 8.240 nan 0.000 0.445 196 F N 1.211 120.852 119.950 -0.515 0.000 2.171 196 F HA -0.100 4.419 4.527 -0.014 0.000 0.300 196 F C 1.734 177.405 175.800 -0.216 0.000 1.090 196 F CA 0.893 58.623 58.000 -0.450 0.000 1.293 196 F CB -0.536 38.072 39.000 -0.652 0.000 1.013 196 F HN 0.181 nan 8.300 nan 0.000 0.486 197 Y N 1.224 121.323 120.300 -0.335 0.000 2.314 197 Y HA -0.092 4.454 4.550 -0.006 0.000 0.293 197 Y C 2.402 177.969 175.900 -0.556 0.000 1.129 197 Y CA 1.302 59.190 58.100 -0.353 0.000 1.201 197 Y CB -1.297 37.072 38.460 -0.152 0.000 0.999 197 Y HN 0.245 nan 8.280 nan 0.000 0.541 198 K N 0.355 120.238 120.400 -0.862 0.000 2.504 198 K HA -0.068 4.250 4.320 -0.002 0.000 0.195 198 K C 1.233 177.620 176.600 -0.356 0.000 1.036 198 K CA 1.398 57.156 56.287 -0.881 0.000 0.984 198 K CB -0.649 31.051 32.500 -1.333 0.000 0.788 198 K HN 0.267 nan 8.250 nan 0.000 0.488 199 T N -1.292 113.015 114.554 -0.412 0.000 3.308 199 T HA 0.065 4.413 4.350 -0.002 0.000 0.255 199 T C -0.243 174.130 174.700 -0.545 0.000 1.162 199 T CA -0.224 61.593 62.100 -0.471 0.000 1.031 199 T CB -0.589 67.902 68.868 -0.627 0.000 0.973 199 T HN 0.109 nan 8.240 nan 0.000 0.544 200 F N 1.326 121.176 119.950 -0.167 0.000 2.467 200 F HA 0.434 4.963 4.527 0.003 0.000 0.336 200 F C 0.035 175.820 175.800 -0.025 0.000 1.123 200 F CA -1.812 56.121 58.000 -0.111 0.000 0.964 200 F CB 1.534 40.450 39.000 -0.141 0.000 1.136 200 F HN -0.058 nan 8.300 nan 0.000 0.447 201 D N 3.780 124.272 120.400 0.153 0.000 2.344 201 D HA 0.204 4.843 4.640 -0.002 0.000 0.253 201 D C 0.051 176.421 176.300 0.116 0.000 1.255 201 D CA 0.318 54.386 54.000 0.112 0.000 0.894 201 D CB 0.766 41.602 40.800 0.060 0.000 1.067 201 D HN 0.283 nan 8.370 nan 0.000 0.492 202 L N 2.536 123.827 121.223 0.114 0.000 3.016 202 L HA 0.367 4.706 4.340 -0.002 0.000 0.267 202 L C 0.992 177.898 176.870 0.060 0.000 1.182 202 L CA 0.236 55.127 54.840 0.085 0.000 0.997 202 L CB -0.367 41.747 42.059 0.092 0.000 1.354 202 L HN 0.662 nan 8.230 nan 0.000 0.569 203 G N 1.439 110.273 108.800 0.058 0.000 2.814 203 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.677 203 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.677 203 G C -2.419 172.501 174.900 0.033 0.000 1.429 203 G CA -0.592 44.532 45.100 0.040 0.000 0.868 203 G HN 0.095 nan 8.290 nan 0.000 0.553 204 P HA 0.359 nan 4.420 nan 0.000 0.270 204 P C 1.270 178.569 177.300 -0.001 0.000 1.227 204 P CA 1.750 64.853 63.100 0.006 0.000 0.788 204 P CB 0.391 32.092 31.700 0.002 0.000 0.926 205 G N -0.111 108.676 108.800 -0.022 0.000 2.212 205 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.266 205 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.266 205 G C 0.613 175.502 174.900 -0.019 0.000 0.978 205 G CA 0.195 45.283 45.100 -0.021 0.000 0.632 205 G HN 0.930 nan 8.290 nan 0.000 0.537 206 G N -0.382 108.413 108.800 -0.008 0.000 2.491 206 G HA2 0.538 4.497 3.960 -0.002 0.000 0.242 206 G HA3 0.538 4.497 3.960 -0.002 0.000 0.242 206 G C -0.035 174.854 174.900 -0.019 0.000 1.266 206 G CA 1.133 46.241 45.100 0.012 0.000 0.844 206 G HN 1.331 nan 8.290 nan 0.000 0.571 207 S N 0.563 116.260 115.700 -0.005 0.000 2.562 207 S HA 0.574 5.042 4.470 -0.002 0.000 0.274 207 S C -0.865 173.719 174.600 -0.027 0.000 1.160 207 S CA -0.741 57.437 58.200 -0.036 0.000 0.933 207 S CB 0.732 63.910 63.200 -0.036 0.000 1.100 207 S HN 0.502 nan 8.310 nan 0.000 0.468 208 I N 3.010 123.574 120.570 -0.010 0.000 2.545 208 I HA 0.520 4.689 4.170 -0.002 0.000 0.292 208 I C -0.331 175.695 176.117 -0.151 0.000 1.040 208 I CA -0.615 60.580 61.300 -0.175 0.000 1.068 208 I CB 2.440 40.182 38.000 -0.430 0.000 1.251 208 I HN 0.485 nan 8.210 nan 0.000 0.424 209 S N 5.209 120.818 115.700 -0.153 0.000 2.568 209 S HA 0.654 5.123 4.470 -0.002 0.000 0.293 209 S C -1.083 173.504 174.600 -0.022 0.000 1.089 209 S CA -0.532 57.653 58.200 -0.024 0.000 0.945 209 S CB 2.488 65.738 63.200 0.084 0.000 1.077 209 S HN 0.416 nan 8.310 nan 0.000 0.485 210 L N 3.301 124.562 121.223 0.064 0.000 2.319 210 L HA 0.717 5.055 4.340 -0.002 0.000 0.281 210 L C -1.775 175.099 176.870 0.007 0.000 1.005 210 L CA -0.237 54.618 54.840 0.026 0.000 0.828 210 L CB 0.463 42.504 42.059 -0.030 0.000 1.227 210 L HN 0.581 nan 8.230 nan 0.000 0.415 211 L N 3.782 125.034 121.223 0.048 0.000 2.301 211 L HA 0.564 4.903 4.340 -0.002 0.000 0.264 211 L C -0.210 176.708 176.870 0.081 0.000 1.016 211 L CA -0.770 54.131 54.840 0.101 0.000 0.821 211 L CB 1.375 43.612 42.059 0.298 0.000 1.346 211 L HN 0.509 nan 8.230 nan 0.000 0.429 212 H N 0.112 119.177 119.070 -0.009 0.000 2.562 212 H HA 0.079 4.634 4.556 -0.002 0.000 0.352 212 H C 1.060 176.441 175.328 0.089 0.000 1.125 212 H CA 0.604 56.648 56.048 -0.008 0.000 1.379 212 H CB 1.946 31.700 29.762 -0.014 0.000 1.464 212 H HN 0.747 nan 8.280 nan 0.000 0.563 213 S N 2.226 117.849 115.700 -0.128 0.000 2.428 213 S HA -0.257 4.212 4.470 -0.002 0.000 0.240 213 S C 1.029 175.816 174.600 0.312 0.000 1.036 213 S CA 2.070 60.350 58.200 0.133 0.000 1.009 213 S CB -0.281 62.884 63.200 -0.057 0.000 0.803 213 S HN 0.812 nan 8.310 nan 0.000 0.486 214 D N -1.370 119.276 120.400 0.410 0.000 2.342 214 D HA 0.348 4.987 4.640 -0.002 0.000 0.221 214 D C 1.223 177.296 176.300 -0.378 0.000 1.101 214 D CA 0.718 54.741 54.000 0.038 0.000 0.837 214 D CB -0.380 40.438 40.800 0.030 0.000 0.938 214 D HN 0.486 nan 8.370 nan 0.000 0.508 215 G N 0.076 108.432 108.800 -0.740 0.000 2.195 215 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.224 215 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.224 215 G C 0.306 174.962 174.900 -0.406 0.000 0.990 215 G CA -0.383 43.974 45.100 -1.237 0.000 0.639 215 G HN 0.403 nan 8.290 nan 0.000 0.514 216 R N 0.027 120.441 120.500 -0.144 0.000 2.491 216 R HA 0.472 4.810 4.340 -0.002 0.000 0.283 216 R C 0.092 176.438 176.300 0.077 0.000 1.072 216 R CA -0.489 55.630 56.100 0.031 0.000 1.048 216 R CB 0.849 31.234 30.300 0.142 0.000 0.983 216 R HN 0.266 nan 8.270 nan 0.000 0.450 217 L N 4.467 125.764 121.223 0.123 0.000 2.278 217 L HA 0.133 4.472 4.340 -0.002 0.000 0.287 217 L C 0.079 176.961 176.870 0.020 0.000 1.072 217 L CA 0.319 55.227 54.840 0.114 0.000 0.819 217 L CB 0.929 43.104 42.059 0.194 0.000 1.176 217 L HN 0.652 nan 8.230 nan 0.000 0.435 218 L N 5.785 126.878 121.223 -0.215 0.000 2.145 218 L HA 0.359 4.698 4.340 -0.002 0.000 0.201 218 L C 0.236 177.064 176.870 -0.071 0.000 1.075 218 L CA 0.764 55.316 54.840 -0.482 0.000 0.773 218 L CB -0.052 41.620 42.059 -0.645 0.000 0.936 218 L HN 0.682 nan 8.230 nan 0.000 0.451 219 I N -1.357 119.216 120.570 0.005 0.000 2.841 219 I HA 0.441 4.610 4.170 -0.002 0.000 0.298 219 I C -1.642 174.561 176.117 0.144 0.000 1.304 219 I CA -0.510 60.862 61.300 0.120 0.000 1.019 219 I CB 1.966 40.072 38.000 0.176 0.000 1.282 219 I HN 0.126 nan 8.210 nan 0.000 0.432 220 Q N 6.947 126.816 119.800 0.116 0.000 2.305 220 Q HA 0.416 4.755 4.340 -0.002 0.000 0.271 220 Q C -2.433 173.617 176.000 0.084 0.000 1.046 220 Q CA -0.503 55.301 55.803 0.002 0.000 0.798 220 Q CB 1.603 30.158 28.738 -0.306 0.000 1.286 220 Q HN 0.725 nan 8.270 nan 0.000 0.435 221 W N 7.372 128.644 121.300 -0.046 0.000 2.478 221 W HA 0.481 5.143 4.660 0.003 0.000 0.318 221 W C -2.460 173.996 176.519 -0.106 0.000 1.062 221 W CA -2.554 54.784 57.345 -0.012 0.000 1.210 221 W CB 2.318 31.868 29.460 0.150 0.000 1.325 221 W HN 0.707 nan 8.180 nan 0.000 0.496 222 P HA -0.074 nan 4.420 nan 0.000 0.264 222 P C 1.596 178.506 177.300 -0.650 0.000 1.259 222 P CA 0.762 62.916 63.100 -1.578 0.000 0.841 222 P CB 0.410 31.133 31.700 -1.629 0.000 1.232 223 S N 1.298 116.724 115.700 -0.456 0.000 2.387 223 S HA -0.185 4.284 4.470 -0.002 0.000 0.230 223 S C 1.537 176.058 174.600 -0.131 0.000 1.035 223 S CA 1.365 59.399 58.200 -0.277 0.000 1.014 223 S CB -1.458 61.543 63.200 -0.331 0.000 0.836 223 S HN 0.148 nan 8.310 nan 0.000 0.466 224 L N -1.064 120.124 121.223 -0.059 0.000 4.937 224 L HA -0.223 4.116 4.340 -0.002 0.000 0.422 224 L C 0.342 177.250 176.870 0.062 0.000 1.059 224 L CA 0.562 55.445 54.840 0.072 0.000 1.111 224 L CB -2.224 39.901 42.059 0.110 0.000 2.033 224 L HN 0.533 nan 8.230 nan 0.000 0.708 225 Q N -0.056 119.750 119.800 0.009 0.000 2.524 225 Q HA 0.404 4.742 4.340 -0.002 0.000 0.246 225 Q C 0.566 176.642 176.000 0.126 0.000 1.063 225 Q CA 1.143 56.993 55.803 0.078 0.000 0.945 225 Q CB 1.093 29.908 28.738 0.127 0.000 1.292 225 Q HN 0.163 nan 8.270 nan 0.000 0.518 226 T N -1.714 112.938 114.554 0.163 0.000 2.977 226 T HA 0.471 4.820 4.350 -0.002 0.000 0.345 226 T C 0.118 174.967 174.700 0.249 0.000 1.562 226 T CA 0.500 62.738 62.100 0.230 0.000 1.090 226 T CB 1.040 70.065 68.868 0.262 0.000 1.383 226 T HN 0.820 nan 8.240 nan 0.000 0.484 227 G N 3.437 112.459 108.800 0.369 0.000 2.358 227 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.224 227 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.224 227 G C 0.218 175.212 174.900 0.157 0.000 1.073 227 G CA 0.428 45.693 45.100 0.274 0.000 0.635 227 G HN 1.115 nan 8.290 nan 0.000 0.509 228 R N 1.335 121.906 120.500 0.119 0.000 2.738 228 R HA 0.543 4.881 4.340 -0.002 0.000 0.268 228 R C -0.227 176.105 176.300 0.053 0.000 1.062 228 R CA 0.347 56.482 56.100 0.058 0.000 1.158 228 R CB 0.546 30.877 30.300 0.053 0.000 1.046 228 R HN 0.218 nan 8.270 nan 0.000 0.493 235 L N -0.110 121.026 121.223 -0.145 0.000 2.064 235 L HA -0.271 4.068 4.340 -0.002 0.000 0.216 235 L C 2.121 178.631 176.870 -0.599 0.000 1.077 235 L CA 2.732 57.311 54.840 -0.436 0.000 0.766 235 L CB -0.229 41.479 42.059 -0.586 0.000 0.890 235 L HN 0.496 nan 8.230 nan 0.000 0.435 236 F N -1.570 118.309 119.950 -0.118 0.000 2.446 236 F HA -0.033 4.492 4.527 -0.002 0.000 0.292 236 F C 2.649 178.401 175.800 -0.080 0.000 1.096 236 F CA 0.108 58.052 58.000 -0.093 0.000 1.438 236 F CB -0.315 38.654 39.000 -0.053 0.000 1.107 236 F HN 0.002 nan 8.300 nan 0.000 0.546 237 Q N 0.757 120.598 119.800 0.068 0.000 2.123 237 Q HA -0.068 4.271 4.340 -0.002 0.000 0.199 237 Q C 1.608 177.586 176.000 -0.037 0.000 0.966 237 Q CA 1.361 57.173 55.803 0.015 0.000 0.845 237 Q CB -0.030 28.707 28.738 -0.000 0.000 0.907 237 Q HN 0.421 nan 8.270 nan 0.000 0.439 238 K N -1.609 118.732 120.400 -0.098 0.000 2.585 238 K HA 0.293 4.612 4.320 -0.002 0.000 0.198 238 K C 1.936 178.449 176.600 -0.146 0.000 1.403 238 K CA 0.667 56.886 56.287 -0.114 0.000 1.021 238 K CB 0.086 32.507 32.500 -0.132 0.000 1.558 238 K HN -0.008 nan 8.250 nan 0.000 0.524 239 A N 2.200 124.872 122.820 -0.245 0.000 1.858 239 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 239 A C 2.225 179.721 177.584 -0.146 0.000 1.190 239 A CA 1.353 53.258 52.037 -0.221 0.000 0.617 239 A CB -0.808 17.971 19.000 -0.369 0.000 0.827 239 A HN 0.118 nan 8.150 nan 0.000 0.443 240 L N -0.465 120.588 121.223 -0.283 0.000 2.083 240 L HA -0.093 4.245 4.340 -0.002 0.000 0.209 240 L C -0.611 176.247 176.870 -0.019 0.000 1.083 240 L CA 1.172 55.922 54.840 -0.150 0.000 0.752 240 L CB -1.083 40.850 42.059 -0.210 0.000 0.899 240 L HN 0.259 nan 8.230 nan 0.000 0.433 241 P HA -0.165 nan 4.420 nan 0.000 0.220 241 P C 1.412 178.721 177.300 0.015 0.000 1.148 241 P CA 1.216 64.320 63.100 0.007 0.000 0.803 241 P CB -0.060 31.641 31.700 0.001 0.000 0.782 242 R N -0.380 120.127 120.500 0.012 0.000 2.140 242 R HA 0.092 4.431 4.340 -0.002 0.000 0.213 242 R C 0.100 176.436 176.300 0.060 0.000 1.059 242 R CA 1.113 57.229 56.100 0.027 0.000 1.000 242 R CB 0.303 30.611 30.300 0.014 0.000 0.910 242 R HN 0.246 nan 8.270 nan 0.000 0.455 243 S N -2.137 113.625 115.700 0.102 0.000 2.732 243 S HA 0.090 4.559 4.470 -0.002 0.000 0.276 243 S C -2.860 171.881 174.600 0.236 0.000 0.917 243 S CA -0.957 57.320 58.200 0.129 0.000 0.985 243 S CB 1.324 64.580 63.200 0.094 0.000 1.244 243 S HN 0.012 nan 8.310 nan 0.000 0.458 244 P HA 0.298 nan 4.420 nan 0.000 0.282 244 P C -0.554 176.861 177.300 0.192 0.000 1.327 244 P CA 0.407 63.634 63.100 0.211 0.000 0.949 244 P CB -0.010 31.753 31.700 0.105 0.000 1.445 245 D N -1.393 119.002 120.400 -0.008 0.000 2.714 245 D HA 0.482 5.121 4.640 -0.002 0.000 0.278 245 D C 0.130 176.211 176.300 -0.364 0.000 1.102 245 D CA -0.861 52.840 54.000 -0.498 0.000 1.108 245 D CB 1.482 42.047 40.800 -0.391 0.000 1.444 245 D HN -0.060 nan 8.370 nan 0.000 0.568 246 G N -1.305 107.160 108.800 -0.558 0.000 4.694 246 G HA2 0.134 4.093 3.960 -0.002 0.000 0.218 246 G HA3 0.134 4.093 3.960 -0.002 0.000 0.218 246 G C -1.371 173.351 174.900 -0.297 0.000 0.652 246 G CA -0.303 44.182 45.100 -1.024 0.000 0.904 246 G HN 0.428 nan 8.290 nan 0.000 0.667 247 Y N 1.047 121.318 120.300 -0.048 0.000 2.442 247 Y HA 0.619 5.167 4.550 -0.002 0.000 0.330 247 Y C -1.112 174.935 175.900 0.246 0.000 1.100 247 Y CA -1.460 56.676 58.100 0.059 0.000 1.034 247 Y CB 1.226 39.697 38.460 0.018 0.000 1.285 247 Y HN 0.535 nan 8.280 nan 0.000 0.440 248 Y N 3.645 123.747 120.300 -0.331 0.000 2.852 248 Y HA 0.618 5.168 4.550 -0.001 0.000 0.350 248 Y C -2.542 173.118 175.900 -0.399 0.000 1.272 248 Y CA -1.712 56.260 58.100 -0.214 0.000 1.086 248 Y CB 0.760 39.190 38.460 -0.051 0.000 1.408 248 Y HN 0.656 nan 8.280 nan 0.000 0.447 249 L N 1.570 122.693 121.223 -0.166 0.000 2.309 249 L HA 0.874 5.213 4.340 -0.002 0.000 0.282 249 L C -0.229 176.552 176.870 -0.149 0.000 1.036 249 L CA 0.256 54.815 54.840 -0.468 0.000 0.806 249 L CB 1.736 43.442 42.059 -0.589 0.000 1.220 249 L HN 1.015 nan 8.230 nan 0.000 0.429 250 T N 2.490 116.921 114.554 -0.205 0.000 2.693 250 T HA 0.537 4.886 4.350 -0.002 0.000 0.304 250 T C -1.722 172.921 174.700 -0.094 0.000 1.471 250 T CA -0.420 61.642 62.100 -0.064 0.000 0.993 250 T CB 1.137 70.028 68.868 0.039 0.000 1.554 250 T HN 0.312 nan 8.240 nan 0.000 0.496 251 V N 2.412 122.290 119.914 -0.060 0.000 2.459 251 V HA 0.602 4.721 4.120 -0.002 0.000 0.295 251 V C 0.538 176.593 176.094 -0.066 0.000 1.029 251 V CA -0.710 61.552 62.300 -0.064 0.000 0.874 251 V CB 1.547 33.336 31.823 -0.056 0.000 0.985 251 V HN 0.934 nan 8.190 nan 0.000 0.438 252 S N 6.136 121.804 115.700 -0.053 0.000 2.533 252 S HA 0.224 4.693 4.470 -0.002 0.000 0.282 252 S C -1.355 173.175 174.600 -0.117 0.000 1.304 252 S CA -0.802 57.372 58.200 -0.042 0.000 1.063 252 S CB 0.995 64.220 63.200 0.041 0.000 0.881 252 S HN 0.657 nan 8.310 nan 0.000 0.493 253 P HA 0.147 nan 4.420 nan 0.000 0.241 253 P C 0.364 177.398 177.300 -0.443 0.000 1.191 253 P CA 0.532 63.394 63.100 -0.396 0.000 0.771 253 P CB 0.007 31.362 31.700 -0.576 0.000 0.929 254 F N 0.989 120.924 119.950 -0.026 0.000 2.446 254 F HA 0.078 4.604 4.527 -0.001 0.000 0.292 254 F C 1.250 177.026 175.800 -0.040 0.000 1.096 254 F CA 0.919 58.899 58.000 -0.032 0.000 1.438 254 F CB -0.458 38.517 39.000 -0.041 0.000 1.107 254 F HN 0.001 nan 8.300 nan 0.000 0.546 255 D N -2.730 117.740 120.400 0.117 0.000 2.516 255 D HA 0.235 4.874 4.640 -0.002 0.000 0.241 255 D C 1.549 177.856 176.300 0.012 0.000 1.246 255 D CA 0.551 54.583 54.000 0.053 0.000 0.808 255 D CB 0.044 40.868 40.800 0.042 0.000 1.147 255 D HN 0.191 nan 8.370 nan 0.000 0.527 256 G N 0.510 109.305 108.800 -0.008 0.000 2.184 256 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.264 256 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.264 256 G C 0.047 174.933 174.900 -0.023 0.000 0.975 256 G CA 0.542 45.628 45.100 -0.024 0.000 0.642 256 G HN 0.411 nan 8.290 nan 0.000 0.536 257 L N 0.778 121.992 121.223 -0.015 0.000 2.421 257 L HA 0.507 4.846 4.340 -0.002 0.000 0.263 257 L C 1.005 177.855 176.870 -0.033 0.000 1.122 257 L CA -0.548 54.280 54.840 -0.019 0.000 0.804 257 L CB 1.002 43.054 42.059 -0.011 0.000 1.150 257 L HN 0.072 nan 8.230 nan 0.000 0.457 258 T N 2.505 117.036 114.554 -0.039 0.000 2.832 258 T HA 0.377 4.726 4.350 -0.002 0.000 0.296 258 T C -0.397 174.264 174.700 -0.065 0.000 0.968 258 T CA -0.411 61.650 62.100 -0.064 0.000 1.107 258 T CB 0.357 69.187 68.868 -0.063 0.000 0.916 258 T HN 0.487 nan 8.240 nan 0.000 0.517 259 K N 1.850 122.184 120.400 -0.111 0.000 2.556 259 K HA 0.381 4.700 4.320 -0.002 0.000 0.274 259 K C -1.608 174.854 176.600 -0.229 0.000 0.966 259 K CA -1.115 55.116 56.287 -0.092 0.000 0.865 259 K CB 1.274 33.748 32.500 -0.043 0.000 1.444 259 K HN 0.324 nan 8.250 nan 0.000 0.433 260 Y N 1.150 121.338 120.300 -0.186 0.000 2.359 260 Y HA 0.321 4.870 4.550 -0.001 0.000 0.330 260 Y C 0.109 175.756 175.900 -0.422 0.000 1.143 260 Y CA -0.253 57.625 58.100 -0.370 0.000 1.318 260 Y CB 0.904 39.184 38.460 -0.301 0.000 1.234 260 Y HN 0.381 nan 8.280 nan 0.000 0.522 261 L N 3.309 124.208 121.223 -0.541 0.000 2.385 261 L HA 0.895 5.234 4.340 -0.002 0.000 0.273 261 L C -1.121 175.479 176.870 -0.451 0.000 0.990 261 L CA -0.623 53.947 54.840 -0.450 0.000 0.821 261 L CB 1.337 43.081 42.059 -0.525 0.000 1.279 261 L HN 0.683 nan 8.230 nan 0.000 0.412 262 A N 3.887 126.636 122.820 -0.118 0.000 2.342 262 A HA 0.750 5.069 4.320 -0.002 0.000 0.323 262 A C -1.583 176.026 177.584 0.042 0.000 1.125 262 A CA -0.399 51.666 52.037 0.047 0.000 0.785 262 A CB 1.070 20.195 19.000 0.208 0.000 1.221 262 A HN 0.769 nan 8.150 nan 0.000 0.463 263 Y N -0.060 120.234 120.300 -0.010 0.000 2.581 263 Y HA 0.877 5.427 4.550 -0.001 0.000 0.345 263 Y C -0.610 175.297 175.900 0.012 0.000 1.036 263 Y CA -1.297 56.788 58.100 -0.024 0.000 1.042 263 Y CB 1.531 39.962 38.460 -0.049 0.000 1.289 263 Y HN 0.777 nan 8.280 nan 0.000 0.471 264 R N 2.608 123.217 120.500 0.181 0.000 2.522 264 R HA 0.388 4.727 4.340 -0.002 0.000 0.273 264 R C -1.249 175.136 176.300 0.143 0.000 1.133 264 R CA -0.786 55.373 56.100 0.098 0.000 0.969 264 R CB 1.553 31.857 30.300 0.007 0.000 1.235 264 R HN 1.004 nan 8.270 nan 0.000 0.433 265 R N 1.969 122.557 120.500 0.145 0.000 2.583 265 R HA 0.046 4.385 4.340 -0.002 0.000 0.274 265 R C -0.230 176.104 176.300 0.056 0.000 0.998 265 R CA 0.138 56.292 56.100 0.090 0.000 1.081 265 R CB 0.610 30.955 30.300 0.075 0.000 0.940 265 R HN 0.249 nan 8.270 nan 0.000 0.413 266 V N 3.310 123.255 119.914 0.051 0.000 2.427 266 V HA -0.037 4.081 4.120 -0.002 0.000 0.268 266 V C 0.864 176.997 176.094 0.065 0.000 1.046 266 V CA 0.026 62.366 62.300 0.066 0.000 0.970 266 V CB 1.296 33.167 31.823 0.080 0.000 1.001 266 V HN 0.808 nan 8.190 nan 0.000 0.476 267 S N 5.423 121.157 115.700 0.056 0.000 2.563 267 S HA 0.174 4.643 4.470 -0.002 0.000 0.294 267 S C 1.101 175.716 174.600 0.025 0.000 1.279 267 S CA 0.505 58.725 58.200 0.034 0.000 1.069 267 S CB -0.345 62.871 63.200 0.027 0.000 0.828 267 S HN 0.850 nan 8.310 nan 0.000 0.497 268 R N 1.540 121.979 120.500 -0.103 0.000 3.728 268 R HA -0.145 4.194 4.340 -0.002 0.000 0.478 268 R C -1.410 174.399 176.300 -0.819 0.000 0.932 268 R CA 1.533 57.422 56.100 -0.351 0.000 1.317 268 R CB -1.840 28.275 30.300 -0.308 0.000 1.987 268 R HN 0.765 nan 8.270 nan 0.000 0.509 269 Y N -0.772 119.486 120.300 -0.070 0.000 2.544 269 Y HA 0.362 4.910 4.550 -0.003 0.000 0.342 269 Y C -2.073 173.710 175.900 -0.194 0.000 1.062 269 Y CA -2.285 55.722 58.100 -0.154 0.000 1.023 269 Y CB 1.562 39.848 38.460 -0.290 0.000 1.308 269 Y HN -0.189 nan 8.280 nan 0.000 0.457 270 P HA 0.145 nan 4.420 nan 0.000 0.231 270 P C -0.874 176.166 177.300 -0.434 0.000 1.756 270 P CA 0.728 63.672 63.100 -0.261 0.000 0.990 270 P CB -0.210 31.293 31.700 -0.329 0.000 1.973 271 L N 0.450 121.541 121.223 -0.221 0.000 2.323 271 L HA 0.660 4.999 4.340 -0.002 0.000 0.265 271 L C -0.034 176.813 176.870 -0.038 0.000 1.012 271 L CA -1.347 53.385 54.840 -0.179 0.000 0.820 271 L CB 2.403 44.337 42.059 -0.208 0.000 1.334 271 L HN -0.198 nan 8.230 nan 0.000 0.427 272 V N 1.017 120.944 119.914 0.021 0.000 2.876 272 V HA 0.595 4.714 4.120 -0.002 0.000 0.312 272 V C -0.431 175.701 176.094 0.063 0.000 1.085 272 V CA -0.783 61.555 62.300 0.063 0.000 0.945 272 V CB 2.421 34.285 31.823 0.069 0.000 1.017 272 V HN 0.513 nan 8.190 nan 0.000 0.428 273 V N 0.256 120.212 119.914 0.070 0.000 2.715 273 V HA 1.006 5.125 4.120 -0.002 0.000 0.310 273 V C -0.135 175.981 176.094 0.036 0.000 1.054 273 V CA -0.408 61.913 62.300 0.036 0.000 0.928 273 V CB 1.717 33.559 31.823 0.032 0.000 1.007 273 V HN 1.054 nan 8.190 nan 0.000 0.437 274 T N 0.258 114.802 114.554 -0.016 0.000 2.893 274 T HA 0.827 5.175 4.350 -0.002 0.000 0.293 274 T C -0.766 173.884 174.700 -0.085 0.000 1.027 274 T CA -0.679 61.416 62.100 -0.008 0.000 0.988 274 T CB 1.594 70.468 68.868 0.011 0.000 1.043 274 T HN 1.148 nan 8.240 nan 0.000 0.461 275 V N 0.746 120.612 119.914 -0.079 0.000 2.604 275 V HA 0.954 5.073 4.120 -0.002 0.000 0.305 275 V C 0.090 176.145 176.094 -0.065 0.000 1.043 275 V CA -1.028 61.209 62.300 -0.104 0.000 0.888 275 V CB 0.985 32.739 31.823 -0.114 0.000 0.995 275 V HN 1.437 nan 8.190 nan 0.000 0.429 276 A N 4.514 127.303 122.820 -0.051 0.000 2.498 276 A HA 1.038 5.357 4.320 -0.002 0.000 0.298 276 A C -0.588 176.991 177.584 -0.008 0.000 1.075 276 A CA -0.973 51.040 52.037 -0.040 0.000 0.714 276 A CB 2.147 21.118 19.000 -0.048 0.000 1.299 276 A HN 1.134 nan 8.150 nan 0.000 0.407 277 R N -0.243 120.265 120.500 0.015 0.000 2.651 277 R HA 0.679 5.017 4.340 -0.002 0.000 0.278 277 R C -0.531 175.797 176.300 0.046 0.000 1.010 277 R CA -0.209 55.910 56.100 0.031 0.000 0.896 277 R CB 0.939 31.264 30.300 0.041 0.000 1.211 277 R HN 0.721 nan 8.270 nan 0.000 0.456 278 T N -1.206 113.367 114.554 0.032 0.000 2.932 278 T HA -0.027 4.322 4.350 -0.002 0.000 0.312 278 T C 0.932 175.670 174.700 0.063 0.000 1.071 278 T CA -0.038 62.084 62.100 0.037 0.000 1.128 278 T CB 1.382 70.260 68.868 0.017 0.000 0.984 278 T HN 0.886 nan 8.240 nan 0.000 0.549 279 E N 1.231 121.485 120.200 0.089 0.000 2.028 279 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 279 E C -0.613 176.006 176.600 0.031 0.000 0.984 279 E CA 0.861 57.319 56.400 0.097 0.000 0.800 279 E CB 0.147 29.936 29.700 0.148 0.000 0.758 279 E HN 0.841 nan 8.360 nan 0.000 0.448 280 D N -1.784 118.626 120.400 0.016 0.000 8.290 280 D HA 0.018 4.657 4.640 -0.002 0.000 0.247 280 D C -1.144 175.139 176.300 -0.028 0.000 2.294 280 D CA 0.682 54.678 54.000 -0.006 0.000 2.235 280 D CB -0.679 40.116 40.800 -0.009 0.000 0.953 280 D HN 0.192 nan 8.370 nan 0.000 0.497 281 S N -0.889 114.799 115.700 -0.020 0.000 5.078 281 S HA 0.752 5.220 4.470 -0.002 0.000 0.180 281 S C -1.289 173.304 174.600 -0.012 0.000 1.330 281 S CA -0.138 58.046 58.200 -0.027 0.000 0.972 281 S CB 1.431 64.613 63.200 -0.029 0.000 2.034 281 S HN 0.908 nan 8.310 nan 0.000 0.615 282 V N 2.871 122.780 119.914 -0.009 0.000 3.877 282 V HA 0.162 4.281 4.120 -0.002 0.000 0.231 282 V C -1.866 174.226 176.094 -0.003 0.000 1.609 282 V CA -0.822 61.476 62.300 -0.003 0.000 1.014 282 V CB 1.010 32.834 31.823 0.001 0.000 1.009 282 V HN 0.739 nan 8.190 nan 0.000 0.511 283 L N 3.227 124.448 121.223 -0.003 0.000 3.389 283 L HA -0.133 4.206 4.340 -0.002 0.000 0.644 283 L C 0.582 177.451 176.870 -0.001 0.000 1.039 283 L CA 1.782 56.620 54.840 -0.003 0.000 1.211 283 L CB -1.425 40.632 42.059 -0.004 0.000 1.459 283 L HN 1.093 nan 8.230 nan 0.000 0.785 284 S N 1.244 116.944 115.700 -0.000 0.000 2.855 284 S HA 0.915 5.384 4.470 -0.002 0.000 0.308 284 S C 0.635 175.236 174.600 0.001 0.000 1.077 284 S CA 0.087 58.286 58.200 -0.001 0.000 0.896 284 S CB 2.126 65.325 63.200 -0.001 0.000 1.339 284 S HN 0.775 nan 8.310 nan 0.000 0.602 285 G N 0.000 108.800 108.800 0.001 0.000 5.446 285 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 285 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 285 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925