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 3kdr_1_A DATA FIRST_RESID 46 DATA SEQUENCE AVTTRAEALT IPAVLRARNL LSTTVARTPL VCDGTLPPFV PVAAPPGAAT DATA SEQUENCE XQTPFHRXLA TADDLLFNGV ACWALDRDES GTCIGAIHIP LDTWQIEENT DATA SEQUENCE VRVNGKAVDP XEVCIFVGIH GGLLTHASET FTDARNLVRA AARVAQNPAA DATA SEQUENCE LIELRQTNNA QLSPDDVDRI INGYVAARRG RNSGVGFSSS GLEVHEHEXA DATA SEQUENCE KENLLIEGRN AAAVDVARAX NVPAAFIDAT VGXXXXXXQN AASRXIELVT DATA SEQUENCE FGVEPLXSAI EARLNQPDXH ADHLANPLKF DPAALLDAIP T 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.615 177.584 0.051 0.000 1.274 46 A CA 0.000 52.060 52.037 0.039 0.000 0.836 46 A CB 0.000 19.018 19.000 0.030 0.000 0.831 47 V N 2.462 122.425 119.914 0.082 0.000 2.368 47 V HA 0.453 4.573 4.120 0.000 0.000 0.266 47 V C 1.127 177.292 176.094 0.118 0.000 1.045 47 V CA 0.982 63.347 62.300 0.109 0.000 0.899 47 V CB 0.554 32.488 31.823 0.185 0.000 1.006 47 V HN 1.275 nan 8.190 nan 0.000 0.470 48 T N -0.515 114.086 114.554 0.079 0.000 3.004 48 T HA 0.164 4.514 4.350 0.000 0.000 0.266 48 T C 0.581 175.314 174.700 0.055 0.000 0.986 48 T CA 0.355 62.493 62.100 0.064 0.000 0.902 48 T CB 0.405 69.291 68.868 0.031 0.000 1.118 48 T HN 0.663 nan 8.240 nan 0.000 0.522 49 T N -1.142 113.436 114.554 0.040 0.000 2.930 49 T HA 0.550 4.900 4.350 0.000 0.000 0.290 49 T C 0.822 175.495 174.700 -0.045 0.000 1.052 49 T CA -1.050 61.048 62.100 -0.004 0.000 1.017 49 T CB 2.838 71.691 68.868 -0.026 0.000 1.137 49 T HN -0.021 nan 8.240 nan 0.000 0.511 50 R N 0.391 120.799 120.500 -0.152 0.000 2.081 50 R HA -0.051 4.289 4.340 0.000 0.000 0.235 50 R C 2.495 178.628 176.300 -0.279 0.000 1.131 50 R CA 1.592 57.458 56.100 -0.389 0.000 0.960 50 R CB -0.990 28.966 30.300 -0.573 0.000 0.856 50 R HN 0.843 nan 8.270 nan 0.000 0.436 51 A N 1.222 123.939 122.820 -0.170 0.000 1.892 51 A HA -0.240 4.080 4.320 0.000 0.000 0.218 51 A C 1.894 179.421 177.584 -0.094 0.000 1.188 51 A CA 1.954 53.921 52.037 -0.117 0.000 0.631 51 A CB -0.482 18.474 19.000 -0.074 0.000 0.822 51 A HN 0.534 nan 8.150 nan 0.000 0.447 52 E N -0.410 119.749 120.200 -0.069 0.000 2.107 52 E HA 0.014 4.364 4.350 0.000 0.000 0.191 52 E C 2.258 178.817 176.600 -0.068 0.000 0.982 52 E CA 0.779 57.153 56.400 -0.043 0.000 0.809 52 E CB -0.290 29.406 29.700 -0.006 0.000 0.756 52 E HN 0.622 nan 8.360 nan 0.000 0.459 53 A N 1.104 123.866 122.820 -0.098 0.000 1.972 53 A HA -0.122 4.198 4.320 0.000 0.000 0.219 53 A C 2.049 179.501 177.584 -0.221 0.000 1.169 53 A CA 0.978 52.891 52.037 -0.207 0.000 0.635 53 A CB -0.426 18.485 19.000 -0.149 0.000 0.810 53 A HN 0.167 nan 8.150 nan 0.000 0.446 54 L N 0.258 121.391 121.223 -0.150 0.000 2.599 54 L HA -0.023 4.317 4.340 0.000 0.000 0.230 54 L C 2.175 179.001 176.870 -0.073 0.000 1.141 54 L CA 1.087 55.867 54.840 -0.099 0.000 0.877 54 L CB -0.169 41.828 42.059 -0.103 0.000 1.009 54 L HN 0.618 nan 8.230 nan 0.000 0.447 55 T N -3.425 111.083 114.554 -0.076 0.000 3.107 55 T HA 0.188 4.538 4.350 0.000 0.000 0.249 55 T C 0.670 175.341 174.700 -0.048 0.000 1.096 55 T CA -0.089 61.981 62.100 -0.049 0.000 1.012 55 T CB -0.254 68.593 68.868 -0.036 0.000 0.977 55 T HN 0.040 nan 8.240 nan 0.000 0.527 56 I N 2.827 123.349 120.570 -0.080 0.000 2.322 56 I HA 0.268 4.439 4.170 0.000 0.000 0.292 56 I C -1.595 174.491 176.117 -0.052 0.000 1.060 56 I CA -2.547 58.711 61.300 -0.069 0.000 1.309 56 I CB 1.819 39.749 38.000 -0.117 0.000 1.415 56 I HN -0.092 nan 8.210 nan 0.000 0.492 57 P HA -0.247 nan 4.420 nan 0.000 0.216 57 P C 1.470 178.770 177.300 -0.001 0.000 1.153 57 P CA 1.311 64.406 63.100 -0.008 0.000 0.858 57 P CB 0.263 31.964 31.700 0.002 0.000 0.789 58 A N -0.900 121.921 122.820 0.002 0.000 1.972 58 A HA -0.156 4.164 4.320 0.000 0.000 0.219 58 A C 2.288 179.877 177.584 0.008 0.000 1.169 58 A CA 1.684 53.732 52.037 0.018 0.000 0.635 58 A CB -1.626 17.394 19.000 0.034 0.000 0.810 58 A HN 0.043 nan 8.150 nan 0.000 0.446 59 V N -0.490 119.399 119.914 -0.042 0.000 2.307 59 V HA -0.198 3.922 4.120 0.000 0.000 0.245 59 V C 2.447 178.541 176.094 0.001 0.000 1.045 59 V CA 1.813 64.069 62.300 -0.074 0.000 1.024 59 V CB -0.729 30.925 31.823 -0.282 0.000 0.651 59 V HN 0.572 nan 8.190 nan 0.000 0.449 60 L N 0.500 121.723 121.223 -0.001 0.000 2.017 60 L HA -0.149 4.191 4.340 0.000 0.000 0.208 60 L C 2.572 179.465 176.870 0.039 0.000 1.073 60 L CA 2.169 57.026 54.840 0.028 0.000 0.745 60 L CB -0.740 41.327 42.059 0.013 0.000 0.894 60 L HN 0.251 nan 8.230 nan 0.000 0.432 61 R N 0.058 120.578 120.500 0.033 0.000 2.081 61 R HA -0.070 4.270 4.340 0.000 0.000 0.235 61 R C 2.114 178.447 176.300 0.055 0.000 1.131 61 R CA 1.778 57.904 56.100 0.043 0.000 0.960 61 R CB -0.951 29.374 30.300 0.042 0.000 0.856 61 R HN 0.464 nan 8.270 nan 0.000 0.436 62 A N 0.954 123.805 122.820 0.052 0.000 1.902 62 A HA -0.133 4.187 4.320 0.000 0.000 0.217 62 A C 2.221 179.828 177.584 0.039 0.000 1.181 62 A CA 1.500 53.568 52.037 0.052 0.000 0.623 62 A CB -0.642 18.384 19.000 0.044 0.000 0.818 62 A HN 0.328 nan 8.150 nan 0.000 0.443 63 R N 0.511 121.037 120.500 0.044 0.000 2.115 63 R HA -0.077 4.263 4.340 0.000 0.000 0.226 63 R C 1.497 177.827 176.300 0.049 0.000 1.100 63 R CA 1.728 57.858 56.100 0.050 0.000 0.980 63 R CB -0.744 29.633 30.300 0.127 0.000 0.875 63 R HN 0.754 nan 8.270 nan 0.000 0.445 64 N N 0.285 119.017 118.700 0.053 0.000 2.106 64 N HA -0.106 4.634 4.740 0.000 0.000 0.188 64 N C 1.984 177.520 175.510 0.044 0.000 1.029 64 N CA 1.078 54.157 53.050 0.049 0.000 0.848 64 N CB -0.071 38.447 38.487 0.052 0.000 1.007 64 N HN 0.117 nan 8.380 nan 0.000 0.423 65 L N 0.908 122.164 121.223 0.054 0.000 2.083 65 L HA -0.152 4.188 4.340 0.000 0.000 0.209 65 L C 2.084 178.975 176.870 0.035 0.000 1.083 65 L CA 0.898 55.778 54.840 0.066 0.000 0.752 65 L CB -0.324 41.803 42.059 0.113 0.000 0.899 65 L HN 0.204 nan 8.230 nan 0.000 0.433 66 L N -1.509 119.721 121.223 0.011 0.000 1.982 66 L HA -0.127 4.213 4.340 0.000 0.000 0.206 66 L C 2.703 179.542 176.870 -0.053 0.000 1.078 66 L CA 1.145 55.968 54.840 -0.029 0.000 0.749 66 L CB -0.650 41.383 42.059 -0.044 0.000 0.894 66 L HN 0.089 nan 8.230 nan 0.000 0.436 67 S N -0.272 115.401 115.700 -0.044 0.000 2.359 67 S HA -0.209 4.261 4.470 0.000 0.000 0.224 67 S C 2.050 176.591 174.600 -0.099 0.000 1.035 67 S CA 1.998 60.154 58.200 -0.073 0.000 1.018 67 S CB -0.653 62.523 63.200 -0.039 0.000 0.876 67 S HN 0.661 nan 8.310 nan 0.000 0.448 68 T N 0.232 114.757 114.554 -0.049 0.000 2.833 68 T HA -0.111 4.240 4.350 0.000 0.000 0.269 68 T C 1.761 176.460 174.700 -0.002 0.000 1.054 68 T CA 1.826 63.913 62.100 -0.021 0.000 1.135 68 T CB -1.003 67.907 68.868 0.070 0.000 0.869 68 T HN 0.341 nan 8.240 nan 0.000 0.466 69 T N 1.670 116.216 114.554 -0.014 0.000 2.812 69 T HA 0.020 4.370 4.350 0.000 0.000 0.264 69 T C 2.159 176.820 174.700 -0.065 0.000 1.042 69 T CA 1.034 63.127 62.100 -0.012 0.000 1.140 69 T CB -0.519 68.341 68.868 -0.012 0.000 0.870 69 T HN 0.270 nan 8.240 nan 0.000 0.445 70 V N 2.028 121.862 119.914 -0.134 0.000 2.295 70 V HA -0.192 3.928 4.120 0.000 0.000 0.246 70 V C 2.964 178.989 176.094 -0.115 0.000 1.049 70 V CA 1.765 63.931 62.300 -0.223 0.000 1.024 70 V CB -1.312 30.344 31.823 -0.277 0.000 0.648 70 V HN 0.528 nan 8.190 nan 0.000 0.447 71 A N 0.055 122.780 122.820 -0.158 0.000 1.948 71 A HA -0.258 4.062 4.320 0.000 0.000 0.220 71 A C 2.302 179.904 177.584 0.030 0.000 1.177 71 A CA 1.960 53.840 52.037 -0.261 0.000 0.636 71 A CB -0.527 17.974 19.000 -0.832 0.000 0.815 71 A HN 0.568 nan 8.150 nan 0.000 0.449 72 R N -0.646 119.947 120.500 0.155 0.000 2.307 72 R HA 0.031 4.372 4.340 0.000 0.000 0.199 72 R C -0.234 176.166 176.300 0.166 0.000 1.000 72 R CA 0.628 56.872 56.100 0.241 0.000 1.023 72 R CB -0.193 30.219 30.300 0.186 0.000 0.908 72 R HN 0.361 nan 8.270 nan 0.000 0.473 73 T N 2.821 117.468 114.554 0.155 0.000 2.799 73 T HA 0.280 4.630 4.350 0.000 0.000 0.286 73 T C -2.416 172.450 174.700 0.277 0.000 0.973 73 T CA -1.602 60.611 62.100 0.187 0.000 1.035 73 T CB 1.903 70.862 68.868 0.151 0.000 0.932 73 T HN -0.119 nan 8.240 nan 0.000 0.469 74 P HA 0.293 nan 4.420 nan 0.000 0.275 74 P C -0.679 176.666 177.300 0.076 0.000 1.227 74 P CA -0.500 62.673 63.100 0.123 0.000 0.781 74 P CB 0.534 32.276 31.700 0.069 0.000 0.906 75 L N 2.825 124.013 121.223 -0.059 0.000 2.276 75 L HA 0.490 4.831 4.340 0.000 0.000 0.286 75 L C 0.182 176.967 176.870 -0.143 0.000 1.061 75 L CA -0.391 54.310 54.840 -0.231 0.000 0.807 75 L CB 1.208 43.083 42.059 -0.307 0.000 1.177 75 L HN 0.149 nan 8.230 nan 0.000 0.429 76 V N 3.414 123.252 119.914 -0.127 0.000 3.001 76 V HA 0.583 4.703 4.120 0.000 0.000 0.314 76 V C -1.242 174.796 176.094 -0.093 0.000 1.099 76 V CA -0.450 61.800 62.300 -0.083 0.000 0.989 76 V CB 2.396 34.199 31.823 -0.034 0.000 1.040 76 V HN 0.884 nan 8.190 nan 0.000 0.434 77 C N 3.039 122.294 119.300 -0.074 0.000 2.783 77 C HA 0.494 4.954 4.460 0.000 0.000 0.312 77 C C 1.012 175.993 174.990 -0.016 0.000 1.182 77 C CA -0.515 58.468 59.018 -0.058 0.000 1.432 77 C CB 1.680 29.360 27.740 -0.101 0.000 1.933 77 C HN 1.051 nan 8.230 nan 0.000 0.473 78 D N 1.648 122.055 120.400 0.011 0.000 2.144 78 D HA 0.084 4.724 4.640 0.000 0.000 0.200 78 D C 1.420 177.731 176.300 0.018 0.000 0.978 78 D CA 1.650 55.660 54.000 0.016 0.000 0.833 78 D CB 0.029 40.844 40.800 0.025 0.000 0.961 78 D HN 0.806 nan 8.370 nan 0.000 0.470 79 G N -0.734 108.087 108.800 0.035 0.000 2.873 79 G HA2 0.295 4.255 3.960 0.000 0.000 0.170 79 G HA3 0.295 4.255 3.960 0.000 0.000 0.170 79 G C -0.005 174.905 174.900 0.016 0.000 1.608 79 G CA 0.306 45.427 45.100 0.035 0.000 1.084 79 G HN 0.266 nan 8.290 nan 0.000 0.563 80 T N -1.628 112.939 114.554 0.021 0.000 2.902 80 T HA 0.549 4.899 4.350 0.000 0.000 0.283 80 T C -0.200 174.486 174.700 -0.024 0.000 1.009 80 T CA -0.773 61.325 62.100 -0.004 0.000 1.051 80 T CB 1.546 70.413 68.868 -0.001 0.000 0.999 80 T HN 0.182 nan 8.240 nan 0.000 0.474 81 L N 3.500 124.682 121.223 -0.068 0.000 2.453 81 L HA 0.347 4.687 4.340 0.000 0.000 0.272 81 L C -1.987 174.787 176.870 -0.160 0.000 1.182 81 L CA -1.796 52.959 54.840 -0.142 0.000 0.858 81 L CB -0.260 41.709 42.059 -0.149 0.000 1.120 81 L HN 0.599 nan 8.230 nan 0.000 0.474 82 P HA 0.068 nan 4.420 nan 0.000 0.264 82 P C -2.071 174.999 177.300 -0.382 0.000 1.193 82 P CA -0.820 62.110 63.100 -0.282 0.000 0.763 82 P CB 0.068 31.478 31.700 -0.484 0.000 0.810 83 P HA -0.160 nan 4.420 nan 0.000 0.221 83 P C 0.989 178.239 177.300 -0.084 0.000 1.145 83 P CA 1.098 64.147 63.100 -0.085 0.000 0.795 83 P CB -0.432 31.279 31.700 0.018 0.000 0.775 84 F N -2.444 117.518 119.950 0.020 0.000 2.502 84 F HA 0.007 4.534 4.527 0.000 0.000 0.298 84 F C 1.637 177.434 175.800 -0.006 0.000 1.111 84 F CA 0.353 58.358 58.000 0.008 0.000 1.445 84 F CB -1.807 37.221 39.000 0.047 0.000 1.081 84 F HN -0.295 nan 8.300 nan 0.000 0.558 85 V N 2.242 121.836 119.914 -0.533 0.000 2.295 85 V HA -0.161 3.960 4.120 0.000 0.000 0.246 85 V C -0.044 175.996 176.094 -0.090 0.000 1.049 85 V CA 2.059 64.181 62.300 -0.296 0.000 1.024 85 V CB -1.810 29.775 31.823 -0.397 0.000 0.648 85 V HN 0.283 nan 8.190 nan 0.000 0.447 86 P HA 0.105 nan 4.420 nan 0.000 0.240 86 P C 0.048 177.344 177.300 -0.008 0.000 1.190 86 P CA 0.985 64.064 63.100 -0.035 0.000 0.781 86 P CB 0.372 32.047 31.700 -0.042 0.000 0.931 87 V N -0.900 119.013 119.914 -0.001 0.000 2.483 87 V HA 0.718 4.838 4.120 0.000 0.000 0.297 87 V C 0.289 176.386 176.094 0.004 0.000 1.027 87 V CA -0.302 62.004 62.300 0.009 0.000 0.855 87 V CB 1.469 33.299 31.823 0.012 0.000 0.995 87 V HN 0.050 nan 8.190 nan 0.000 0.424 88 A N 6.325 129.133 122.820 -0.021 0.000 2.383 88 A HA 0.885 5.205 4.320 0.000 0.000 0.225 88 A C 1.233 178.789 177.584 -0.048 0.000 1.946 88 A CA 0.543 52.536 52.037 -0.073 0.000 0.739 88 A CB -0.704 18.246 19.000 -0.082 0.000 1.405 88 A HN 1.694 nan 8.150 nan 0.000 0.548 89 A N 1.063 123.867 122.820 -0.028 0.000 2.371 89 A HA 0.579 4.899 4.320 0.000 0.000 0.257 89 A C -2.147 175.433 177.584 -0.006 0.000 1.089 89 A CA -1.159 50.868 52.037 -0.016 0.000 0.794 89 A CB -0.475 18.519 19.000 -0.009 0.000 1.029 89 A HN 0.434 nan 8.150 nan 0.000 0.488 90 P HA 0.384 nan 4.420 nan 0.000 0.276 90 P C -2.614 174.687 177.300 0.001 0.000 1.261 90 P CA -1.261 61.839 63.100 0.001 0.000 0.800 90 P CB -0.751 30.950 31.700 0.002 0.000 1.066 91 P HA 0.377 nan 4.420 nan 0.000 0.268 91 P C 0.097 177.398 177.300 0.001 0.000 1.205 91 P CA 0.437 63.539 63.100 0.002 0.000 0.771 91 P CB 0.137 31.838 31.700 0.002 0.000 0.858 92 G N -0.286 108.514 108.800 -0.000 0.000 2.682 92 G HA2 0.535 4.495 3.960 0.000 0.000 0.303 92 G HA3 0.535 4.495 3.960 0.000 0.000 0.303 92 G C -0.522 174.376 174.900 -0.002 0.000 1.341 92 G CA -0.009 45.090 45.100 -0.001 0.000 0.784 92 G HN 0.411 nan 8.290 nan 0.000 0.497 93 A N -2.027 120.791 122.820 -0.003 0.000 2.066 93 A HA 0.736 5.056 4.320 0.000 0.000 0.198 93 A C 1.708 179.288 177.584 -0.005 0.000 1.405 93 A CA 1.785 53.820 52.037 -0.004 0.000 0.973 93 A CB -0.035 18.963 19.000 -0.003 0.000 1.026 93 A HN 1.719 nan 8.150 nan 0.000 0.474 94 A N -1.932 120.883 122.820 -0.007 0.000 1.964 94 A HA 0.539 4.859 4.320 0.000 0.000 0.198 94 A C 0.943 178.519 177.584 -0.014 0.000 1.599 94 A CA 1.507 53.538 52.037 -0.009 0.000 0.968 94 A CB 0.075 19.070 19.000 -0.008 0.000 1.029 94 A HN 0.490 nan 8.150 nan 0.000 0.508 98 T N 0.792 115.413 114.554 0.111 0.000 2.849 98 T HA 0.420 4.770 4.350 0.000 0.000 0.284 98 T C -1.970 172.830 174.700 0.166 0.000 1.004 98 T CA -1.209 60.989 62.100 0.163 0.000 1.021 98 T CB 0.901 69.937 68.868 0.279 0.000 1.013 98 T HN 0.374 nan 8.240 nan 0.000 0.527 99 P HA -0.002 nan 4.420 nan 0.000 0.218 99 P C 1.166 178.536 177.300 0.116 0.000 1.149 99 P CA 0.523 63.669 63.100 0.078 0.000 0.817 99 P CB -0.128 31.616 31.700 0.074 0.000 0.785 100 F N 0.016 119.982 119.950 0.027 0.000 2.102 100 F HA -0.231 4.296 4.527 0.000 0.000 0.298 100 F C 2.057 177.797 175.800 -0.100 0.000 1.105 100 F CA 1.864 59.836 58.000 -0.045 0.000 1.239 100 F CB -0.806 38.132 39.000 -0.103 0.000 0.991 100 F HN 0.001 nan 8.300 nan 0.000 0.474 101 H N -0.670 118.454 119.070 0.091 0.000 2.491 101 H HA 0.020 4.576 4.556 0.000 0.000 0.290 101 H C 1.394 176.646 175.328 -0.126 0.000 1.050 101 H CA 0.905 56.931 56.048 -0.037 0.000 1.309 101 H CB -0.175 29.641 29.762 0.089 0.000 1.392 101 H HN 0.144 nan 8.280 nan 0.000 0.554 105 A N -0.549 122.115 122.820 -0.259 0.000 1.930 105 A HA -0.070 4.251 4.320 0.000 0.000 0.217 105 A C 1.924 179.285 177.584 -0.372 0.000 1.175 105 A CA 2.498 54.298 52.037 -0.395 0.000 0.627 105 A CB -0.986 17.559 19.000 -0.757 0.000 0.815 105 A HN 0.504 nan 8.150 nan 0.000 0.443 106 T N 0.429 114.836 114.554 -0.245 0.000 2.746 106 T HA -0.012 4.339 4.350 0.000 0.000 0.267 106 T C 2.239 176.891 174.700 -0.081 0.000 1.039 106 T CA 1.516 63.587 62.100 -0.049 0.000 1.142 106 T CB -0.475 68.400 68.868 0.012 0.000 0.866 106 T HN 0.587 nan 8.240 nan 0.000 0.444 107 A N 2.141 124.901 122.820 -0.100 0.000 1.883 107 A HA -0.187 4.133 4.320 0.000 0.000 0.217 107 A C 2.119 179.694 177.584 -0.015 0.000 1.186 107 A CA 1.884 53.870 52.037 -0.086 0.000 0.624 107 A CB -0.742 18.192 19.000 -0.111 0.000 0.822 107 A HN 0.344 nan 8.150 nan 0.000 0.444 108 D N -0.017 120.402 120.400 0.032 0.000 2.144 108 D HA -0.111 4.529 4.640 0.000 0.000 0.199 108 D C 1.399 177.858 176.300 0.264 0.000 0.984 108 D CA 1.380 55.492 54.000 0.186 0.000 0.834 108 D CB -0.397 40.512 40.800 0.181 0.000 0.955 108 D HN 0.369 nan 8.370 nan 0.000 0.465 109 D N -0.096 120.415 120.400 0.184 0.000 2.117 109 D HA -0.057 4.583 4.640 0.000 0.000 0.197 109 D C 2.287 178.706 176.300 0.198 0.000 0.987 109 D CA 0.360 54.504 54.000 0.240 0.000 0.829 109 D CB -0.187 40.797 40.800 0.306 0.000 0.961 109 D HN 0.199 nan 8.370 nan 0.000 0.460 110 L N -0.015 121.272 121.223 0.107 0.000 2.056 110 L HA -0.123 4.217 4.340 0.000 0.000 0.207 110 L C 2.359 179.255 176.870 0.043 0.000 1.078 110 L CA 0.458 55.332 54.840 0.057 0.000 0.749 110 L CB -0.262 41.780 42.059 -0.029 0.000 0.901 110 L HN 0.100 nan 8.230 nan 0.000 0.433 111 L N -1.008 120.225 121.223 0.016 0.000 2.027 111 L HA -0.165 4.175 4.340 0.000 0.000 0.206 111 L C 2.145 178.986 176.870 -0.048 0.000 1.074 111 L CA 1.910 56.712 54.840 -0.063 0.000 0.745 111 L CB -0.391 41.555 42.059 -0.187 0.000 0.898 111 L HN -0.010 nan 8.230 nan 0.000 0.433 112 F N -0.442 119.587 119.950 0.132 0.000 2.270 112 F HA 0.047 4.574 4.527 0.000 0.000 0.295 112 F C 2.180 178.051 175.800 0.118 0.000 1.087 112 F CA 1.057 59.141 58.000 0.140 0.000 1.365 112 F CB -0.167 38.899 39.000 0.110 0.000 1.056 112 F HN 0.188 nan 8.300 nan 0.000 0.506 113 N N -1.252 117.621 118.700 0.288 0.000 2.181 113 N HA 0.139 4.879 4.740 0.000 0.000 0.207 113 N C 1.484 177.087 175.510 0.155 0.000 1.182 113 N CA 0.862 54.023 53.050 0.185 0.000 0.893 113 N CB 1.223 39.804 38.487 0.155 0.000 1.032 113 N HN 0.305 nan 8.380 nan 0.000 0.513 114 G N 1.386 110.288 108.800 0.171 0.000 2.179 114 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 114 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 114 G C 0.124 175.109 174.900 0.141 0.000 0.977 114 G CA 0.844 46.033 45.100 0.149 0.000 0.641 114 G HN 0.387 nan 8.290 nan 0.000 0.533 115 V N -4.012 116.014 119.914 0.188 0.000 3.216 115 V HA 1.055 5.175 4.120 0.000 0.000 0.302 115 V C -0.255 176.049 176.094 0.351 0.000 1.286 115 V CA -0.372 62.087 62.300 0.264 0.000 1.048 115 V CB 1.537 33.560 31.823 0.333 0.000 1.081 115 V HN 2.138 nan 8.190 nan 0.000 0.442 116 A N 0.516 123.572 122.820 0.393 0.000 2.608 116 A HA 0.888 5.208 4.320 0.000 0.000 0.292 116 A C -1.178 176.532 177.584 0.210 0.000 1.066 116 A CA 0.010 52.283 52.037 0.394 0.000 0.676 116 A CB 1.507 20.639 19.000 0.220 0.000 1.277 116 A HN 2.274 nan 8.150 nan 0.000 0.413 117 C N 1.107 120.426 119.300 0.031 0.000 2.626 117 C HA 0.907 5.367 4.460 0.000 0.000 0.310 117 C C -1.908 173.138 174.990 0.094 0.000 1.191 117 C CA -0.510 58.309 59.018 -0.332 0.000 1.517 117 C CB 0.593 27.493 27.740 -1.400 0.000 2.102 117 C HN 0.733 nan 8.230 nan 0.000 0.479 118 W N 3.287 124.506 121.300 -0.135 0.000 2.666 118 W HA 0.650 5.310 4.660 0.000 0.000 0.334 118 W C -0.012 176.407 176.519 -0.166 0.000 1.051 118 W CA -1.008 56.290 57.345 -0.078 0.000 1.224 118 W CB 1.457 30.940 29.460 0.037 0.000 1.405 118 W HN 0.979 nan 8.180 nan 0.000 0.513 119 A N 4.781 127.636 122.820 0.059 0.000 2.269 119 A HA 0.635 4.955 4.320 0.000 0.000 0.302 119 A C -0.493 177.093 177.584 0.002 0.000 1.266 119 A CA -0.464 51.568 52.037 -0.008 0.000 0.894 119 A CB -0.003 18.980 19.000 -0.027 0.000 1.147 119 A HN 0.629 nan 8.150 nan 0.000 0.537 120 L N 2.051 123.271 121.223 -0.005 0.000 2.350 120 L HA 0.296 4.636 4.340 0.000 0.000 0.275 120 L C -0.155 176.712 176.870 -0.006 0.000 1.099 120 L CA -0.630 54.206 54.840 -0.008 0.000 0.808 120 L CB 1.150 43.193 42.059 -0.027 0.000 1.149 120 L HN 0.653 nan 8.230 nan 0.000 0.442 121 D N 3.292 123.695 120.400 0.006 0.000 2.329 121 D HA 0.309 4.949 4.640 0.000 0.000 0.232 121 D C -0.556 175.762 176.300 0.029 0.000 1.088 121 D CA -0.347 53.662 54.000 0.015 0.000 0.835 121 D CB 0.845 41.657 40.800 0.018 0.000 1.078 121 D HN 0.340 nan 8.370 nan 0.000 0.495 122 R N 2.595 123.108 120.500 0.022 0.000 2.589 122 R HA 0.328 4.669 4.340 0.000 0.000 0.293 122 R C -0.135 176.181 176.300 0.027 0.000 0.963 122 R CA -0.954 55.163 56.100 0.028 0.000 0.905 122 R CB 1.389 31.700 30.300 0.019 0.000 1.144 122 R HN 0.524 nan 8.270 nan 0.000 0.459 123 D N 1.312 121.732 120.400 0.033 0.000 2.411 123 D HA 0.046 4.686 4.640 0.000 0.000 0.251 123 D C 1.055 177.367 176.300 0.021 0.000 1.201 123 D CA -0.127 53.889 54.000 0.027 0.000 0.996 123 D CB 0.381 41.200 40.800 0.031 0.000 1.101 123 D HN 0.577 nan 8.370 nan 0.000 0.504 124 E N -0.329 119.881 120.200 0.017 0.000 2.204 124 E HA -0.178 4.172 4.350 0.000 0.000 0.195 124 E C 1.862 178.471 176.600 0.014 0.000 0.990 124 E CA 1.668 58.076 56.400 0.013 0.000 0.821 124 E CB -0.853 28.854 29.700 0.011 0.000 0.750 124 E HN 0.485 nan 8.360 nan 0.000 0.477 125 S N -0.957 114.753 115.700 0.017 0.000 2.515 125 S HA 0.277 4.747 4.470 0.000 0.000 0.231 125 S C 1.843 176.455 174.600 0.020 0.000 0.987 125 S CA 1.445 59.656 58.200 0.018 0.000 0.936 125 S CB -0.469 62.743 63.200 0.021 0.000 0.766 125 S HN 1.716 nan 8.310 nan 0.000 0.528 126 G N 1.140 109.952 108.800 0.021 0.000 2.171 126 G HA2 -0.206 3.754 3.960 0.000 0.000 0.238 126 G HA3 -0.206 3.754 3.960 0.000 0.000 0.238 126 G C 0.069 174.988 174.900 0.032 0.000 1.039 126 G CA 0.417 45.529 45.100 0.021 0.000 0.759 126 G HN 1.257 nan 8.290 nan 0.000 0.501 127 T N -2.835 111.746 114.554 0.046 0.000 2.888 127 T HA 0.548 4.898 4.350 0.000 0.000 0.284 127 T C 0.560 175.313 174.700 0.089 0.000 1.017 127 T CA -0.264 61.879 62.100 0.072 0.000 1.022 127 T CB 2.081 70.999 68.868 0.085 0.000 1.013 127 T HN 1.032 nan 8.240 nan 0.000 0.465 128 C N 4.923 124.297 119.300 0.124 0.000 2.624 128 C HA 0.426 4.886 4.460 0.000 0.000 0.397 128 C C 1.594 176.722 174.990 0.229 0.000 1.331 128 C CA -0.600 58.505 59.018 0.145 0.000 1.716 128 C CB -2.489 25.311 27.740 0.100 0.000 2.452 128 C HN 0.878 nan 8.230 nan 0.000 0.586 129 I N 4.073 124.735 120.570 0.154 0.000 4.018 129 I HA 0.544 4.714 4.170 0.000 0.000 0.337 129 I C 0.728 176.927 176.117 0.136 0.000 1.327 129 I CA 0.280 61.663 61.300 0.140 0.000 1.100 129 I CB -0.184 37.864 38.000 0.079 0.000 1.025 129 I HN 0.641 nan 8.210 nan 0.000 0.396 130 G N 0.599 109.484 108.800 0.141 0.000 2.667 130 G HA2 0.780 4.740 3.960 0.000 0.000 0.294 130 G HA3 0.780 4.740 3.960 0.000 0.000 0.294 130 G C -1.952 172.975 174.900 0.046 0.000 1.467 130 G CA -0.248 44.911 45.100 0.098 0.000 0.852 130 G HN 0.407 nan 8.290 nan 0.000 0.521 131 A N 0.648 123.444 122.820 -0.040 0.000 2.488 131 A HA 0.836 5.156 4.320 0.000 0.000 0.298 131 A C -1.283 176.099 177.584 -0.336 0.000 1.044 131 A CA -0.487 51.446 52.037 -0.173 0.000 0.693 131 A CB 1.310 20.182 19.000 -0.214 0.000 1.272 131 A HN 0.800 nan 8.150 nan 0.000 0.402 132 I N 2.741 123.155 120.570 -0.261 0.000 2.465 132 I HA 0.290 4.461 4.170 0.000 0.000 0.291 132 I C 0.012 176.013 176.117 -0.194 0.000 1.014 132 I CA -0.561 60.611 61.300 -0.214 0.000 1.093 132 I CB 1.810 39.759 38.000 -0.086 0.000 1.267 132 I HN 0.851 nan 8.210 nan 0.000 0.431 133 H N 7.357 126.274 119.070 -0.255 0.000 2.683 133 H HA 0.450 5.006 4.556 0.000 0.000 0.339 133 H C -1.040 174.327 175.328 0.067 0.000 1.081 133 H CA -0.063 55.978 56.048 -0.011 0.000 1.432 133 H CB 1.066 30.864 29.762 0.060 0.000 1.462 133 H HN 0.563 nan 8.280 nan 0.000 0.557 134 I N 2.440 122.672 120.570 -0.565 0.000 2.646 134 I HA 0.505 4.675 4.170 0.000 0.000 0.299 134 I C -2.949 172.961 176.117 -0.346 0.000 1.036 134 I CA -2.931 58.198 61.300 -0.286 0.000 1.074 134 I CB 2.218 40.163 38.000 -0.091 0.000 1.258 134 I HN 0.331 nan 8.210 nan 0.000 0.430 135 P HA 0.269 nan 4.420 nan 0.000 0.274 135 P C 0.372 177.809 177.300 0.229 0.000 1.231 135 P CA -0.346 62.847 63.100 0.155 0.000 0.790 135 P CB 0.936 32.718 31.700 0.136 0.000 0.951 136 L N 1.552 122.887 121.223 0.185 0.000 2.093 136 L HA -0.130 4.211 4.340 0.000 0.000 0.208 136 L C 1.776 178.525 176.870 -0.202 0.000 1.085 136 L CA 1.479 56.304 54.840 -0.024 0.000 0.755 136 L CB -0.868 41.167 42.059 -0.040 0.000 0.904 136 L HN 0.470 nan 8.230 nan 0.000 0.435 137 D N -1.170 119.191 120.400 -0.066 0.000 2.403 137 D HA -0.158 4.482 4.640 0.000 0.000 0.227 137 D C 1.478 177.763 176.300 -0.025 0.000 0.995 137 D CA 1.408 55.368 54.000 -0.066 0.000 0.928 137 D CB -0.302 40.482 40.800 -0.026 0.000 0.887 137 D HN 0.454 nan 8.370 nan 0.000 0.529 138 T N -3.357 111.219 114.554 0.037 0.000 3.044 138 T HA 0.135 4.485 4.350 0.000 0.000 0.260 138 T C 0.397 175.218 174.700 0.202 0.000 1.019 138 T CA -0.797 61.366 62.100 0.106 0.000 0.921 138 T CB -0.165 68.781 68.868 0.130 0.000 1.053 138 T HN 0.385 nan 8.240 nan 0.000 0.533 139 W N -0.172 121.129 121.300 0.001 0.000 3.107 139 W HA 0.768 5.429 4.660 0.000 0.000 0.331 139 W C -1.152 175.372 176.519 0.008 0.000 1.204 139 W CA -1.380 55.967 57.345 0.003 0.000 1.184 139 W CB 0.786 30.247 29.460 0.002 0.000 1.421 139 W HN 0.279 nan 8.180 nan 0.000 0.544 140 Q N 1.832 121.698 119.800 0.109 0.000 2.511 140 Q HA 0.744 5.084 4.340 0.000 0.000 0.289 140 Q C -2.014 174.077 176.000 0.151 0.000 1.021 140 Q CA -1.013 54.755 55.803 -0.059 0.000 0.785 140 Q CB 3.194 31.887 28.738 -0.074 0.000 1.472 140 Q HN 0.818 nan 8.270 nan 0.000 0.411 141 I N 1.059 121.684 120.570 0.091 0.000 2.595 141 I HA 0.558 4.728 4.170 0.000 0.000 0.275 141 I C 1.082 177.235 176.117 0.061 0.000 1.092 141 I CA 0.302 61.682 61.300 0.133 0.000 1.145 141 I CB 0.701 38.821 38.000 0.200 0.000 1.276 141 I HN 1.036 nan 8.210 nan 0.000 0.497 142 E N 5.255 125.484 120.200 0.049 0.000 2.015 142 E HA -0.120 4.230 4.350 0.000 0.000 0.191 142 E C 0.987 177.601 176.600 0.024 0.000 0.991 142 E CA 1.566 57.982 56.400 0.026 0.000 0.802 142 E CB -0.092 29.622 29.700 0.023 0.000 0.759 142 E HN 0.826 nan 8.360 nan 0.000 0.447 143 E N -1.622 118.595 120.200 0.028 0.000 3.651 143 E HA 0.314 4.665 4.350 0.000 0.000 0.355 143 E C 1.774 178.389 176.600 0.025 0.000 0.603 143 E CA 0.327 56.740 56.400 0.021 0.000 1.746 143 E CB 0.153 29.863 29.700 0.017 0.000 2.323 143 E HN 0.401 nan 8.360 nan 0.000 0.497 144 N N 1.241 119.953 118.700 0.020 0.000 2.279 144 N HA 0.079 4.819 4.740 0.000 0.000 0.226 144 N C -0.202 175.321 175.510 0.022 0.000 1.126 144 N CA 0.383 53.444 53.050 0.020 0.000 0.846 144 N CB 0.167 38.660 38.487 0.010 0.000 1.050 144 N HN 0.276 nan 8.380 nan 0.000 0.502 145 T N -2.497 112.075 114.554 0.030 0.000 2.856 145 T HA 0.673 5.023 4.350 0.000 0.000 0.283 145 T C -0.568 174.166 174.700 0.056 0.000 1.008 145 T CA -0.704 61.415 62.100 0.033 0.000 0.997 145 T CB 1.704 70.588 68.868 0.025 0.000 0.992 145 T HN -0.025 nan 8.240 nan 0.000 0.454 146 V N 3.410 123.360 119.914 0.059 0.000 2.459 146 V HA 0.619 4.740 4.120 0.000 0.000 0.295 146 V C -0.091 176.059 176.094 0.093 0.000 1.029 146 V CA -1.005 61.356 62.300 0.101 0.000 0.874 146 V CB 1.454 33.318 31.823 0.069 0.000 0.985 146 V HN 0.932 nan 8.190 nan 0.000 0.438 147 R N 3.534 124.112 120.500 0.129 0.000 2.561 147 R HA 0.800 5.140 4.340 0.000 0.000 0.297 147 R C -1.106 175.280 176.300 0.144 0.000 0.969 147 R CA -0.794 55.367 56.100 0.101 0.000 0.879 147 R CB 2.212 32.555 30.300 0.071 0.000 1.178 147 R HN 0.544 nan 8.270 nan 0.000 0.445 148 V N 1.287 121.269 119.914 0.112 0.000 2.495 148 V HA 0.487 4.607 4.120 0.000 0.000 0.298 148 V C 0.026 176.170 176.094 0.084 0.000 1.031 148 V CA -0.481 61.896 62.300 0.130 0.000 0.871 148 V CB 1.220 33.106 31.823 0.104 0.000 0.988 148 V HN 0.987 nan 8.190 nan 0.000 0.432 149 N N 3.702 122.452 118.700 0.083 0.000 1.202 149 N HA -0.246 4.494 4.740 0.000 0.000 0.108 149 N C 1.108 176.645 175.510 0.045 0.000 0.816 149 N CA 1.760 54.842 53.050 0.053 0.000 0.848 149 N CB -1.423 37.089 38.487 0.042 0.000 0.972 149 N HN 1.162 nan 8.380 nan 0.000 0.645 150 G N 0.571 109.391 108.800 0.032 0.000 2.414 150 G HA2 0.064 4.024 3.960 0.000 0.000 0.215 150 G HA3 0.064 4.024 3.960 0.000 0.000 0.215 150 G C 0.779 175.697 174.900 0.031 0.000 1.188 150 G CA 2.139 47.255 45.100 0.027 0.000 0.783 150 G HN 0.966 nan 8.290 nan 0.000 0.537 151 K N 0.648 121.066 120.400 0.031 0.000 2.382 151 K HA 0.701 5.021 4.320 0.000 0.000 0.275 151 K C 0.469 177.089 176.600 0.033 0.000 1.009 151 K CA 0.090 56.393 56.287 0.027 0.000 0.970 151 K CB 0.094 32.607 32.500 0.022 0.000 0.934 151 K HN 0.822 nan 8.250 nan 0.000 0.479 152 A N 0.839 123.675 122.820 0.028 0.000 2.406 152 A HA 0.574 4.894 4.320 0.000 0.000 0.243 152 A C 0.102 177.700 177.584 0.023 0.000 1.082 152 A CA 0.114 52.168 52.037 0.028 0.000 0.786 152 A CB 0.636 19.648 19.000 0.021 0.000 1.029 152 A HN 1.496 nan 8.150 nan 0.000 0.495 153 V N 0.620 120.546 119.914 0.020 0.000 3.147 153 V HA 0.403 4.523 4.120 0.000 0.000 0.306 153 V C -1.356 174.739 176.094 0.002 0.000 1.209 153 V CA -0.707 61.599 62.300 0.011 0.000 1.023 153 V CB 2.259 34.088 31.823 0.012 0.000 1.059 153 V HN 1.088 nan 8.190 nan 0.000 0.435 154 D N 4.846 125.242 120.400 -0.005 0.000 2.351 154 D HA 0.397 5.037 4.640 0.000 0.000 0.251 154 D C -2.243 174.043 176.300 -0.024 0.000 1.137 154 D CA -1.123 52.870 54.000 -0.011 0.000 0.879 154 D CB 1.618 42.411 40.800 -0.011 0.000 1.181 154 D HN 0.285 nan 8.370 nan 0.000 0.448 158 V N -1.509 118.349 119.914 -0.093 0.000 3.078 158 V HA 0.726 4.846 4.120 0.000 0.000 0.311 158 V C -0.733 175.252 176.094 -0.181 0.000 1.138 158 V CA -1.087 61.131 62.300 -0.136 0.000 1.007 158 V CB 2.173 33.880 31.823 -0.193 0.000 1.045 158 V HN 0.200 nan 8.190 nan 0.000 0.432 159 C N 5.185 124.354 119.300 -0.219 0.000 2.322 159 C HA 0.742 5.202 4.460 0.000 0.000 0.324 159 C C -0.502 174.175 174.990 -0.522 0.000 1.249 159 C CA -0.420 58.358 59.018 -0.400 0.000 1.453 159 C CB -0.357 27.116 27.740 -0.444 0.000 2.145 159 C HN 0.816 nan 8.230 nan 0.000 0.466 160 I N 6.563 126.821 120.570 -0.520 0.000 2.321 160 I HA 0.409 4.579 4.170 0.000 0.000 0.291 160 I C -0.349 175.526 176.117 -0.403 0.000 0.998 160 I CA 0.012 61.068 61.300 -0.408 0.000 1.227 160 I CB 0.875 38.720 38.000 -0.258 0.000 1.368 160 I HN 0.522 nan 8.210 nan 0.000 0.466 161 F N 5.270 125.082 119.950 -0.230 0.000 2.432 161 F HA 0.527 5.055 4.527 0.000 0.000 0.329 161 F C 0.386 176.152 175.800 -0.057 0.000 1.076 161 F CA -0.816 57.080 58.000 -0.174 0.000 1.018 161 F CB 1.604 40.473 39.000 -0.217 0.000 1.201 161 F HN 0.011 nan 8.300 nan 0.000 0.489 162 V N 1.722 121.723 119.914 0.144 0.000 2.540 162 V HA 0.665 4.786 4.120 0.000 0.000 0.302 162 V C 0.374 176.513 176.094 0.076 0.000 1.035 162 V CA -0.593 61.768 62.300 0.101 0.000 0.873 162 V CB 1.478 33.333 31.823 0.055 0.000 0.992 162 V HN 0.933 nan 8.190 nan 0.000 0.428 163 G N 3.175 112.008 108.800 0.054 0.000 2.531 163 G HA2 0.379 4.339 3.960 0.000 0.000 0.253 163 G HA3 0.379 4.339 3.960 0.000 0.000 0.253 163 G C 0.803 175.666 174.900 -0.062 0.000 1.439 163 G CA -0.039 45.050 45.100 -0.018 0.000 1.056 163 G HN 0.888 nan 8.290 nan 0.000 0.555 164 I N -1.880 118.578 120.570 -0.187 0.000 3.883 164 I HA 0.361 4.531 4.170 0.000 0.000 0.326 164 I C 0.753 176.781 176.117 -0.147 0.000 1.283 164 I CA 0.063 61.253 61.300 -0.183 0.000 1.161 164 I CB -0.544 37.324 38.000 -0.220 0.000 1.012 164 I HN 0.648 nan 8.210 nan 0.000 0.421 165 H N -1.533 117.577 119.070 0.066 0.000 3.255 165 H HA 0.336 4.892 4.556 0.000 0.000 0.273 165 H C 0.270 175.686 175.328 0.146 0.000 1.573 165 H CA -0.275 55.847 56.048 0.123 0.000 1.198 165 H CB 0.640 30.485 29.762 0.138 0.000 1.880 165 H HN -0.196 nan 8.280 nan 0.000 0.747 166 G N -0.706 108.408 108.800 0.523 0.000 3.088 166 G HA2 0.453 4.413 3.960 0.000 0.000 0.217 166 G HA3 0.453 4.413 3.960 0.000 0.000 0.217 166 G C 0.564 175.515 174.900 0.086 0.000 1.159 166 G CA 0.252 45.451 45.100 0.166 0.000 0.760 166 G HN 1.119 nan 8.290 nan 0.000 0.550 167 G N -0.753 108.248 108.800 0.336 0.000 2.784 167 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 167 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 167 G C 0.556 175.475 174.900 0.032 0.000 1.156 167 G CA -0.407 44.829 45.100 0.227 0.000 0.757 167 G HN 0.244 nan 8.290 nan 0.000 0.642 168 L N 1.193 122.473 121.223 0.094 0.000 2.131 168 L HA -0.041 4.299 4.340 0.000 0.000 0.210 168 L C 3.060 179.964 176.870 0.057 0.000 1.092 168 L CA 1.185 56.038 54.840 0.022 0.000 0.759 168 L CB -0.361 41.742 42.059 0.072 0.000 0.903 168 L HN 0.617 nan 8.230 nan 0.000 0.435 169 L N -0.717 120.626 121.223 0.199 0.000 2.191 169 L HA -0.190 4.151 4.340 0.000 0.000 0.212 169 L C 2.468 179.341 176.870 0.005 0.000 1.103 169 L CA 1.319 56.263 54.840 0.173 0.000 0.769 169 L CB -0.753 41.423 42.059 0.194 0.000 0.908 169 L HN 0.371 nan 8.230 nan 0.000 0.438 170 T N -2.480 112.008 114.554 -0.109 0.000 2.755 170 T HA -0.126 4.224 4.350 0.000 0.000 0.251 170 T C 1.727 176.282 174.700 -0.241 0.000 1.044 170 T CA 1.049 63.016 62.100 -0.223 0.000 1.154 170 T CB -0.367 68.252 68.868 -0.415 0.000 0.866 170 T HN 0.393 nan 8.240 nan 0.000 0.416 171 H N 1.066 120.045 119.070 -0.153 0.000 2.389 171 H HA 0.289 4.845 4.556 0.000 0.000 0.299 171 H C 2.002 177.171 175.328 -0.264 0.000 1.081 171 H CA 0.935 56.857 56.048 -0.210 0.000 1.345 171 H CB 0.030 29.616 29.762 -0.294 0.000 1.393 171 H HN 0.373 nan 8.280 nan 0.000 0.520 172 A N 0.041 122.706 122.820 -0.258 0.000 2.423 172 A HA 0.109 4.429 4.320 0.000 0.000 0.246 172 A C 1.966 179.141 177.584 -0.681 0.000 1.278 172 A CA 0.400 52.089 52.037 -0.581 0.000 0.903 172 A CB -0.127 18.291 19.000 -0.971 0.000 0.997 172 A HN 0.321 nan 8.150 nan 0.000 0.510 173 S N 0.112 115.631 115.700 -0.301 0.000 2.383 173 S HA -0.225 4.245 4.470 0.000 0.000 0.229 173 S C 1.796 176.352 174.600 -0.073 0.000 1.030 173 S CA 1.928 60.055 58.200 -0.121 0.000 1.002 173 S CB -0.206 62.974 63.200 -0.035 0.000 0.829 173 S HN 0.695 nan 8.310 nan 0.000 0.467 174 E N -0.468 119.675 120.200 -0.095 0.000 2.072 174 E HA -0.098 4.253 4.350 0.000 0.000 0.191 174 E C 1.967 178.553 176.600 -0.023 0.000 0.985 174 E CA 1.589 57.964 56.400 -0.042 0.000 0.801 174 E CB -0.154 29.519 29.700 -0.044 0.000 0.750 174 E HN 0.668 nan 8.360 nan 0.000 0.452 175 T N 0.677 115.180 114.554 -0.086 0.000 2.746 175 T HA -0.131 4.219 4.350 0.000 0.000 0.267 175 T C 1.494 176.287 174.700 0.155 0.000 1.039 175 T CA 0.970 63.062 62.100 -0.014 0.000 1.142 175 T CB -0.338 68.479 68.868 -0.085 0.000 0.866 175 T HN 0.104 nan 8.240 nan 0.000 0.444 176 F N 2.171 122.140 119.950 0.032 0.000 2.102 176 F HA -0.078 4.449 4.527 0.000 0.000 0.298 176 F C 2.838 178.657 175.800 0.031 0.000 1.105 176 F CA 0.531 58.556 58.000 0.040 0.000 1.239 176 F CB -1.899 37.136 39.000 0.059 0.000 0.991 176 F HN 0.138 nan 8.300 nan 0.000 0.474 177 T N -0.405 114.274 114.554 0.209 0.000 2.652 177 T HA -0.260 4.090 4.350 0.000 0.000 0.267 177 T C 1.630 176.385 174.700 0.091 0.000 1.039 177 T CA 1.871 64.043 62.100 0.120 0.000 1.153 177 T CB -0.576 68.338 68.868 0.077 0.000 0.863 177 T HN 0.229 nan 8.240 nan 0.000 0.428 178 D N 1.168 121.615 120.400 0.079 0.000 2.133 178 D HA -0.102 4.538 4.640 0.000 0.000 0.195 178 D C 2.192 178.533 176.300 0.069 0.000 0.997 178 D CA 1.439 55.475 54.000 0.060 0.000 0.840 178 D CB -0.365 40.462 40.800 0.045 0.000 0.947 178 D HN 0.361 nan 8.370 nan 0.000 0.452 179 A N 0.236 123.115 122.820 0.099 0.000 1.902 179 A HA -0.166 4.154 4.320 0.000 0.000 0.217 179 A C 2.328 179.951 177.584 0.064 0.000 1.181 179 A CA 1.386 53.475 52.037 0.087 0.000 0.623 179 A CB -0.585 18.486 19.000 0.119 0.000 0.818 179 A HN 0.171 nan 8.150 nan 0.000 0.443 180 R N -0.147 120.395 120.500 0.069 0.000 2.062 180 R HA -0.127 4.214 4.340 0.000 0.000 0.231 180 R C 1.608 177.931 176.300 0.038 0.000 1.136 180 R CA 1.740 57.867 56.100 0.046 0.000 0.948 180 R CB -0.512 29.818 30.300 0.049 0.000 0.845 180 R HN 0.509 nan 8.270 nan 0.000 0.430 181 N N 1.215 119.941 118.700 0.042 0.000 2.289 181 N HA -0.171 4.569 4.740 0.000 0.000 0.184 181 N C 1.657 177.185 175.510 0.029 0.000 1.016 181 N CA 0.663 53.733 53.050 0.033 0.000 0.872 181 N CB -0.262 38.245 38.487 0.033 0.000 0.973 181 N HN 0.175 nan 8.380 nan 0.000 0.433 182 L N 0.225 121.468 121.223 0.032 0.000 2.056 182 L HA -0.010 4.330 4.340 0.000 0.000 0.207 182 L C 2.121 179.006 176.870 0.024 0.000 1.078 182 L CA 1.002 55.859 54.840 0.028 0.000 0.749 182 L CB -0.526 41.552 42.059 0.031 0.000 0.901 182 L HN -0.052 nan 8.230 nan 0.000 0.433 183 V N -0.251 119.677 119.914 0.025 0.000 2.407 183 V HA -0.281 3.839 4.120 0.000 0.000 0.248 183 V C 2.723 178.828 176.094 0.017 0.000 1.055 183 V CA 1.913 64.225 62.300 0.020 0.000 1.049 183 V CB -0.363 31.471 31.823 0.018 0.000 0.662 183 V HN 0.523 nan 8.190 nan 0.000 0.455 184 R N -0.275 120.236 120.500 0.018 0.000 2.115 184 R HA -0.035 4.305 4.340 0.000 0.000 0.230 184 R C 2.388 178.698 176.300 0.017 0.000 1.111 184 R CA 1.298 57.408 56.100 0.017 0.000 0.976 184 R CB -0.535 29.776 30.300 0.018 0.000 0.870 184 R HN 0.610 nan 8.270 nan 0.000 0.445 185 A N 1.262 124.094 122.820 0.019 0.000 1.877 185 A HA -0.130 4.190 4.320 0.000 0.000 0.216 185 A C 2.362 179.957 177.584 0.018 0.000 1.186 185 A CA 1.714 53.763 52.037 0.019 0.000 0.620 185 A CB -0.671 18.341 19.000 0.020 0.000 0.822 185 A HN 0.386 nan 8.150 nan 0.000 0.443 186 A N -0.272 122.559 122.820 0.017 0.000 1.933 186 A HA 0.160 4.480 4.320 0.000 0.000 0.218 186 A C 2.461 180.054 177.584 0.014 0.000 1.175 186 A CA 2.069 54.115 52.037 0.015 0.000 0.628 186 A CB -0.890 18.119 19.000 0.015 0.000 0.814 186 A HN 1.031 nan 8.150 nan 0.000 0.444 187 A N -0.475 122.353 122.820 0.013 0.000 1.898 187 A HA 0.071 4.391 4.320 0.000 0.000 0.216 187 A C 2.477 180.069 177.584 0.012 0.000 1.181 187 A CA 2.419 54.463 52.037 0.012 0.000 0.620 187 A CB -0.901 18.105 19.000 0.011 0.000 0.819 187 A HN 0.692 nan 8.150 nan 0.000 0.442 188 R N -0.680 119.829 120.500 0.015 0.000 2.070 188 R HA -0.028 4.312 4.340 0.000 0.000 0.233 188 R C 2.222 178.533 176.300 0.018 0.000 1.137 188 R CA 1.890 58.000 56.100 0.017 0.000 0.945 188 R CB -1.729 28.583 30.300 0.020 0.000 0.845 188 R HN 0.394 nan 8.270 nan 0.000 0.430 189 V N 0.540 120.465 119.914 0.018 0.000 2.667 189 V HA -0.063 4.057 4.120 0.000 0.000 0.252 189 V C 2.883 178.987 176.094 0.016 0.000 1.065 189 V CA 1.377 63.688 62.300 0.019 0.000 1.083 189 V CB -0.432 31.402 31.823 0.019 0.000 0.692 189 V HN 0.751 nan 8.190 nan 0.000 0.468 190 A N -0.699 122.129 122.820 0.014 0.000 1.969 190 A HA -0.215 4.105 4.320 0.000 0.000 0.218 190 A C 2.079 179.669 177.584 0.011 0.000 1.169 190 A CA 1.580 53.623 52.037 0.011 0.000 0.635 190 A CB -0.189 18.817 19.000 0.010 0.000 0.810 190 A HN 0.658 nan 8.150 nan 0.000 0.445 191 Q N -1.254 118.553 119.800 0.011 0.000 2.350 191 Q HA 0.130 4.470 4.340 0.000 0.000 0.225 191 Q C -0.598 175.411 176.000 0.015 0.000 0.878 191 Q CA 0.030 55.838 55.803 0.010 0.000 0.935 191 Q CB 0.408 29.149 28.738 0.005 0.000 1.099 191 Q HN 0.450 nan 8.270 nan 0.000 0.527 192 N N 1.448 120.160 118.700 0.020 0.000 2.791 192 N HA 0.137 4.877 4.740 0.000 0.000 0.265 192 N C -2.202 173.327 175.510 0.031 0.000 1.580 192 N CA -1.034 52.035 53.050 0.031 0.000 0.809 192 N CB 1.241 39.750 38.487 0.036 0.000 1.178 192 N HN 0.058 nan 8.380 nan 0.000 0.499 193 P HA -0.040 nan 4.420 nan 0.000 0.226 193 P C 0.108 177.426 177.300 0.029 0.000 1.153 193 P CA 0.569 63.684 63.100 0.024 0.000 0.777 193 P CB 0.468 32.180 31.700 0.019 0.000 0.794 194 A N 0.089 122.929 122.820 0.034 0.000 2.269 194 A HA 0.552 4.872 4.320 0.000 0.000 0.302 194 A C 1.563 179.175 177.584 0.047 0.000 1.266 194 A CA 0.029 52.088 52.037 0.036 0.000 0.894 194 A CB 0.505 19.520 19.000 0.026 0.000 1.147 194 A HN 0.119 nan 8.150 nan 0.000 0.537 195 A N 2.564 125.412 122.820 0.048 0.000 2.014 195 A HA 0.282 4.602 4.320 0.000 0.000 0.218 195 A C 0.646 178.262 177.584 0.053 0.000 1.163 195 A CA 1.164 53.229 52.037 0.047 0.000 0.652 195 A CB -0.190 18.835 19.000 0.041 0.000 0.808 195 A HN 1.220 nan 8.150 nan 0.000 0.449 196 L N 0.250 121.514 121.223 0.069 0.000 2.409 196 L HA 0.542 4.882 4.340 0.000 0.000 0.272 196 L C -1.263 175.656 176.870 0.082 0.000 0.980 196 L CA -0.562 54.324 54.840 0.077 0.000 0.826 196 L CB 1.663 43.776 42.059 0.090 0.000 1.268 196 L HN 0.089 nan 8.230 nan 0.000 0.407 197 I N 3.706 124.293 120.570 0.028 0.000 2.392 197 I HA 0.421 4.591 4.170 0.000 0.000 0.295 197 I C -0.042 176.051 176.117 -0.040 0.000 0.985 197 I CA -0.371 60.892 61.300 -0.062 0.000 1.221 197 I CB 1.752 39.618 38.000 -0.223 0.000 1.366 197 I HN 0.744 nan 8.210 nan 0.000 0.467 198 E N 7.163 127.367 120.200 0.006 0.000 2.187 198 E HA 0.524 4.874 4.350 0.000 0.000 0.268 198 E C -1.745 174.833 176.600 -0.037 0.000 0.896 198 E CA -0.657 55.777 56.400 0.056 0.000 0.766 198 E CB 1.692 31.542 29.700 0.249 0.000 1.142 198 E HN 0.520 nan 8.360 nan 0.000 0.408 199 L N 4.995 126.180 121.223 -0.064 0.000 2.276 199 L HA 0.485 4.825 4.340 0.000 0.000 0.286 199 L C 0.178 177.047 176.870 -0.002 0.000 1.024 199 L CA -0.649 54.146 54.840 -0.074 0.000 0.826 199 L CB 1.150 43.150 42.059 -0.099 0.000 1.211 199 L HN 0.501 nan 8.230 nan 0.000 0.422 200 R N 3.761 124.287 120.500 0.042 0.000 2.295 200 R HA 0.272 4.612 4.340 0.000 0.000 0.324 200 R C -0.373 175.943 176.300 0.028 0.000 0.968 200 R CA -0.618 55.521 56.100 0.064 0.000 0.837 200 R CB 1.332 31.727 30.300 0.159 0.000 1.133 200 R HN 0.678 nan 8.270 nan 0.000 0.450 201 Q N 3.147 122.954 119.800 0.011 0.000 2.288 201 Q HA 0.124 4.464 4.340 0.000 0.000 0.258 201 Q C -0.218 175.786 176.000 0.006 0.000 0.957 201 Q CA -0.152 55.651 55.803 0.001 0.000 0.919 201 Q CB 1.658 30.395 28.738 -0.002 0.000 1.185 201 Q HN 0.753 nan 8.270 nan 0.000 0.408 202 T N 0.526 115.081 114.554 0.002 0.000 2.976 202 T HA -0.012 4.338 4.350 0.000 0.000 0.257 202 T C 0.663 175.364 174.700 0.002 0.000 1.051 202 T CA 0.750 62.854 62.100 0.006 0.000 1.141 202 T CB -0.285 68.584 68.868 0.002 0.000 0.881 202 T HN 0.764 nan 8.240 nan 0.000 0.461 203 N N 2.908 121.608 118.700 -0.000 0.000 2.460 203 N HA 0.188 4.928 4.740 0.000 0.000 0.296 203 N C 0.005 175.516 175.510 0.002 0.000 1.319 203 N CA -0.643 52.408 53.050 0.002 0.000 0.945 203 N CB -0.095 38.395 38.487 0.004 0.000 1.096 203 N HN 0.143 nan 8.380 nan 0.000 0.538 204 N N -1.675 117.028 118.700 0.004 0.000 2.299 204 N HA 0.286 5.027 4.740 0.000 0.000 0.246 204 N C -0.488 175.025 175.510 0.005 0.000 1.254 204 N CA -0.397 52.655 53.050 0.003 0.000 0.879 204 N CB 0.139 38.627 38.487 0.003 0.000 1.214 204 N HN 0.723 nan 8.380 nan 0.000 0.510 205 A N 1.265 124.089 122.820 0.007 0.000 2.583 205 A HA 0.008 4.328 4.320 0.000 0.000 0.231 205 A C 0.444 178.032 177.584 0.008 0.000 1.065 205 A CA 0.234 52.277 52.037 0.009 0.000 0.760 205 A CB 0.133 19.140 19.000 0.012 0.000 1.001 205 A HN 0.335 nan 8.150 nan 0.000 0.509 206 Q N 1.599 121.405 119.800 0.009 0.000 2.398 206 Q HA 0.553 4.893 4.340 0.000 0.000 0.251 206 Q C -0.948 175.057 176.000 0.009 0.000 0.999 206 Q CA -0.259 55.549 55.803 0.007 0.000 0.874 206 Q CB 1.004 29.746 28.738 0.007 0.000 1.215 206 Q HN 0.587 nan 8.270 nan 0.000 0.470 207 L N 1.294 122.522 121.223 0.008 0.000 2.358 207 L HA 0.588 4.928 4.340 0.000 0.000 0.268 207 L C 0.360 177.236 176.870 0.009 0.000 1.032 207 L CA -0.744 54.102 54.840 0.010 0.000 0.805 207 L CB 1.905 43.969 42.059 0.010 0.000 1.253 207 L HN 0.638 nan 8.230 nan 0.000 0.452 208 S N 0.233 115.939 115.700 0.010 0.000 2.607 208 S HA 0.481 4.951 4.470 0.000 0.000 0.303 208 S C -2.179 172.426 174.600 0.010 0.000 1.086 208 S CA -1.441 56.765 58.200 0.009 0.000 0.995 208 S CB 2.021 65.227 63.200 0.010 0.000 1.084 208 S HN 0.320 nan 8.310 nan 0.000 0.507 209 P HA -0.090 nan 4.420 nan 0.000 0.216 209 P C 0.461 177.767 177.300 0.011 0.000 1.150 209 P CA 1.351 64.456 63.100 0.009 0.000 0.843 209 P CB 0.018 31.722 31.700 0.007 0.000 0.787 210 D N -1.241 119.166 120.400 0.012 0.000 2.149 210 D HA -0.118 4.522 4.640 0.000 0.000 0.201 210 D C 1.595 177.906 176.300 0.017 0.000 0.972 210 D CA 0.944 54.953 54.000 0.014 0.000 0.835 210 D CB -0.790 40.018 40.800 0.013 0.000 0.966 210 D HN 0.087 nan 8.370 nan 0.000 0.476 211 D N 0.144 120.554 120.400 0.017 0.000 2.120 211 D HA -0.137 4.503 4.640 0.000 0.000 0.191 211 D C 2.336 178.649 176.300 0.022 0.000 0.994 211 D CA 0.800 54.812 54.000 0.020 0.000 0.838 211 D CB -0.609 40.202 40.800 0.018 0.000 0.976 211 D HN -0.022 nan 8.370 nan 0.000 0.447 212 V N 1.310 121.234 119.914 0.017 0.000 2.277 212 V HA -0.292 3.828 4.120 0.000 0.000 0.253 212 V C 2.166 178.273 176.094 0.021 0.000 1.067 212 V CA 2.125 64.435 62.300 0.016 0.000 1.047 212 V CB -0.479 31.350 31.823 0.011 0.000 0.649 212 V HN 0.186 nan 8.190 nan 0.000 0.447 213 D N -0.663 119.750 120.400 0.020 0.000 2.117 213 D HA -0.162 4.478 4.640 0.000 0.000 0.197 213 D C 2.444 178.762 176.300 0.029 0.000 0.987 213 D CA 1.427 55.441 54.000 0.022 0.000 0.829 213 D CB -0.073 40.738 40.800 0.019 0.000 0.961 213 D HN 0.331 nan 8.370 nan 0.000 0.460 214 R N -0.318 120.200 120.500 0.030 0.000 2.093 214 R HA 0.108 4.448 4.340 0.000 0.000 0.224 214 R C 2.564 178.892 176.300 0.046 0.000 1.101 214 R CA 0.325 56.446 56.100 0.035 0.000 0.979 214 R CB -0.078 30.241 30.300 0.031 0.000 0.877 214 R HN 0.225 nan 8.270 nan 0.000 0.441 215 I N 0.742 121.339 120.570 0.046 0.000 2.151 215 I HA -0.359 3.811 4.170 0.000 0.000 0.243 215 I C 2.046 178.208 176.117 0.075 0.000 1.080 215 I CA 1.444 62.778 61.300 0.056 0.000 1.339 215 I CB -0.362 37.662 38.000 0.039 0.000 1.039 215 I HN 0.189 nan 8.210 nan 0.000 0.409 216 I N 0.839 121.446 120.570 0.062 0.000 2.151 216 I HA -0.338 3.832 4.170 0.000 0.000 0.243 216 I C 2.196 178.380 176.117 0.112 0.000 1.080 216 I CA 1.667 63.014 61.300 0.080 0.000 1.339 216 I CB -0.988 37.044 38.000 0.052 0.000 1.039 216 I HN 0.382 nan 8.210 nan 0.000 0.409 217 N N 1.376 120.123 118.700 0.077 0.000 2.149 217 N HA -0.129 4.611 4.740 0.000 0.000 0.188 217 N C 1.930 177.481 175.510 0.068 0.000 1.019 217 N CA 1.542 54.631 53.050 0.065 0.000 0.857 217 N CB -0.793 37.721 38.487 0.045 0.000 0.997 217 N HN 0.452 nan 8.380 nan 0.000 0.426 218 G N -0.178 108.670 108.800 0.080 0.000 2.491 218 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 218 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 218 G C 1.552 176.500 174.900 0.081 0.000 1.180 218 G CA 0.821 45.968 45.100 0.079 0.000 0.774 218 G HN 0.387 nan 8.290 nan 0.000 0.562 219 Y N 1.024 121.332 120.300 0.014 0.000 2.220 219 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 219 Y C 2.944 178.850 175.900 0.009 0.000 1.129 219 Y CA 1.404 59.508 58.100 0.008 0.000 1.161 219 Y CB -0.044 38.418 38.460 0.003 0.000 0.997 219 Y HN 0.046 nan 8.280 nan 0.000 0.522 220 V N 0.340 120.344 119.914 0.150 0.000 2.469 220 V HA -0.345 3.775 4.120 0.000 0.000 0.251 220 V C 2.577 178.654 176.094 -0.029 0.000 1.064 220 V CA 1.605 63.947 62.300 0.070 0.000 1.066 220 V CB -1.754 30.116 31.823 0.078 0.000 0.667 220 V HN 0.532 nan 8.190 nan 0.000 0.461 221 A N 0.468 123.270 122.820 -0.031 0.000 1.858 221 A HA -0.098 4.222 4.320 0.000 0.000 0.216 221 A C 2.459 179.984 177.584 -0.097 0.000 1.190 221 A CA 2.261 54.271 52.037 -0.044 0.000 0.617 221 A CB -0.959 18.030 19.000 -0.019 0.000 0.827 221 A HN 0.587 nan 8.150 nan 0.000 0.443 222 A N -0.618 122.102 122.820 -0.166 0.000 1.930 222 A HA -0.127 4.193 4.320 0.000 0.000 0.217 222 A C 2.191 179.612 177.584 -0.272 0.000 1.175 222 A CA 1.804 53.711 52.037 -0.217 0.000 0.627 222 A CB -0.439 18.401 19.000 -0.266 0.000 0.815 222 A HN 0.514 nan 8.150 nan 0.000 0.443 223 R N -0.594 119.679 120.500 -0.379 0.000 2.193 223 R HA -0.125 4.215 4.340 0.000 0.000 0.229 223 R C 2.241 178.465 176.300 -0.126 0.000 1.110 223 R CA 1.581 57.514 56.100 -0.278 0.000 0.988 223 R CB -0.338 29.823 30.300 -0.232 0.000 0.871 223 R HN 0.467 nan 8.270 nan 0.000 0.458 224 R N -0.005 120.435 120.500 -0.099 0.000 2.246 224 R HA 0.184 4.524 4.340 0.000 0.000 0.199 224 R C 1.294 177.562 176.300 -0.053 0.000 0.984 224 R CA 0.935 57.001 56.100 -0.056 0.000 1.015 224 R CB -0.477 29.802 30.300 -0.036 0.000 0.930 224 R HN 0.427 nan 8.270 nan 0.000 0.475 225 G N -2.760 105.998 108.800 -0.070 0.000 2.245 225 G HA2 0.173 4.133 3.960 0.000 0.000 0.130 225 G HA3 0.173 4.133 3.960 0.000 0.000 0.130 225 G C 0.951 175.823 174.900 -0.047 0.000 1.040 225 G CA 0.706 45.772 45.100 -0.056 0.000 0.713 225 G HN 0.957 nan 8.290 nan 0.000 0.488 226 R N 0.019 120.486 120.500 -0.054 0.000 2.081 226 R HA 0.111 4.451 4.340 0.000 0.000 0.235 226 R C 1.090 177.374 176.300 -0.026 0.000 1.131 226 R CA 1.840 57.919 56.100 -0.035 0.000 0.960 226 R CB -0.453 29.828 30.300 -0.033 0.000 0.856 226 R HN 0.437 nan 8.270 nan 0.000 0.436 227 N N -0.174 118.508 118.700 -0.029 0.000 2.723 227 N HA 0.191 4.931 4.740 0.000 0.000 0.290 227 N C -1.072 174.425 175.510 -0.021 0.000 1.882 227 N CA 0.206 53.245 53.050 -0.019 0.000 0.851 227 N CB 1.245 39.727 38.487 -0.009 0.000 1.234 227 N HN 0.298 nan 8.380 nan 0.000 0.491 228 S N 0.056 115.741 115.700 -0.025 0.000 3.682 228 S HA -0.173 4.297 4.470 0.000 0.000 0.354 228 S C 0.969 175.548 174.600 -0.035 0.000 1.034 228 S CA 0.784 58.969 58.200 -0.025 0.000 1.084 228 S CB -1.564 61.626 63.200 -0.017 0.000 0.903 228 S HN 0.912 nan 8.310 nan 0.000 0.470 229 G N -0.729 108.039 108.800 -0.054 0.000 2.371 229 G HA2 -0.198 3.762 3.960 0.000 0.000 0.299 229 G HA3 -0.198 3.762 3.960 0.000 0.000 0.299 229 G C -0.120 174.743 174.900 -0.063 0.000 1.014 229 G CA 0.107 45.157 45.100 -0.083 0.000 1.097 229 G HN 1.238 nan 8.290 nan 0.000 0.512 230 V N 0.154 120.043 119.914 -0.042 0.000 2.459 230 V HA 0.880 5.000 4.120 0.000 0.000 0.295 230 V C 0.859 176.955 176.094 0.003 0.000 1.029 230 V CA 0.075 62.370 62.300 -0.007 0.000 0.874 230 V CB 1.824 33.654 31.823 0.010 0.000 0.985 230 V HN 0.917 nan 8.190 nan 0.000 0.438 231 G N 2.598 111.419 108.800 0.036 0.000 2.519 231 G HA2 0.676 4.636 3.960 0.000 0.000 0.307 231 G HA3 0.676 4.636 3.960 0.000 0.000 0.307 231 G C -1.795 173.201 174.900 0.160 0.000 1.266 231 G CA -0.544 44.606 45.100 0.082 0.000 0.970 231 G HN 0.496 nan 8.290 nan 0.000 0.481 232 F N 1.697 121.665 119.950 0.030 0.000 2.427 232 F HA 0.601 5.128 4.527 0.000 0.000 0.348 232 F C 0.088 175.905 175.800 0.029 0.000 1.125 232 F CA -0.903 57.111 58.000 0.023 0.000 0.989 232 F CB 1.988 40.996 39.000 0.014 0.000 1.165 232 F HN 0.256 nan 8.300 nan 0.000 0.442 233 S N 3.981 119.192 115.700 -0.816 0.000 2.411 233 S HA 0.161 4.631 4.470 0.000 0.000 0.304 233 S C -0.098 173.843 174.600 -1.100 0.000 1.098 233 S CA -0.544 57.227 58.200 -0.714 0.000 1.068 233 S CB 0.060 63.047 63.200 -0.356 0.000 1.032 233 S HN 0.613 nan 8.310 nan 0.000 0.511 234 S N 2.978 118.203 115.700 -0.792 0.000 3.919 234 S HA 0.141 4.612 4.470 0.000 0.000 0.245 234 S C 1.163 175.662 174.600 -0.168 0.000 1.344 234 S CA -0.641 57.311 58.200 -0.414 0.000 0.896 234 S CB -0.221 62.977 63.200 -0.004 0.000 1.557 234 S HN 0.726 nan 8.310 nan 0.000 0.468 235 S N 1.163 116.760 115.700 -0.171 0.000 2.626 235 S HA -0.256 4.214 4.470 0.000 0.000 0.264 235 S C 1.440 176.018 174.600 -0.037 0.000 1.330 235 S CA 1.747 59.914 58.200 -0.054 0.000 1.506 235 S CB -1.159 62.052 63.200 0.019 0.000 1.952 235 S HN 0.946 nan 8.310 nan 0.000 0.723 236 G N -1.307 107.465 108.800 -0.047 0.000 3.377 236 G HA2 0.497 4.458 3.960 0.000 0.000 0.257 236 G HA3 0.497 4.458 3.960 0.000 0.000 0.257 236 G C -0.368 174.504 174.900 -0.046 0.000 1.038 236 G CA -0.083 44.998 45.100 -0.032 0.000 0.809 236 G HN 0.336 nan 8.290 nan 0.000 0.526 237 L N 0.542 121.711 121.223 -0.090 0.000 2.362 237 L HA 0.666 5.006 4.340 0.000 0.000 0.271 237 L C -1.035 175.766 176.870 -0.116 0.000 1.002 237 L CA -0.782 54.002 54.840 -0.094 0.000 0.818 237 L CB 2.363 44.352 42.059 -0.116 0.000 1.298 237 L HN 0.024 nan 8.230 nan 0.000 0.420 238 E N 2.440 122.586 120.200 -0.090 0.000 2.275 238 E HA 0.461 4.811 4.350 0.000 0.000 0.270 238 E C -1.532 174.928 176.600 -0.233 0.000 0.882 238 E CA -0.753 55.548 56.400 -0.164 0.000 0.758 238 E CB 2.633 32.284 29.700 -0.082 0.000 1.195 238 E HN 0.252 nan 8.360 nan 0.000 0.419 239 V N 3.321 123.032 119.914 -0.339 0.000 2.406 239 V HA 0.247 4.367 4.120 0.000 0.000 0.272 239 V C -0.793 175.001 176.094 -0.501 0.000 1.043 239 V CA -0.355 61.749 62.300 -0.327 0.000 0.915 239 V CB 0.562 32.254 31.823 -0.219 0.000 0.988 239 V HN 0.632 nan 8.190 nan 0.000 0.466 240 H N 2.449 121.417 119.070 -0.171 0.000 2.547 240 H HA 0.465 5.021 4.556 0.000 0.000 0.342 240 H C -0.492 174.585 175.328 -0.419 0.000 1.048 240 H CA -0.566 55.327 56.048 -0.258 0.000 1.204 240 H CB 1.487 31.129 29.762 -0.200 0.000 1.493 240 H HN 0.632 nan 8.280 nan 0.000 0.511 241 E N 3.163 123.179 120.200 -0.307 0.000 2.227 241 E HA 0.231 4.581 4.350 0.000 0.000 0.282 241 E C -0.410 175.908 176.600 -0.469 0.000 1.015 241 E CA -0.516 55.717 56.400 -0.278 0.000 0.823 241 E CB 0.864 30.491 29.700 -0.121 0.000 1.081 241 E HN 0.529 nan 8.360 nan 0.000 0.396 242 H N 2.225 121.306 119.070 0.018 0.000 2.894 242 H HA 0.329 4.885 4.556 0.000 0.000 0.368 242 H C 0.070 175.403 175.328 0.009 0.000 1.181 242 H CA -0.685 55.369 56.048 0.010 0.000 1.146 242 H CB 1.382 31.143 29.762 -0.002 0.000 1.839 242 H HN 0.539 nan 8.280 nan 0.000 0.557 246 K N 2.277 122.687 120.400 0.016 0.000 2.250 246 K HA 0.221 4.541 4.320 0.000 0.000 0.285 246 K C 1.038 177.646 176.600 0.013 0.000 1.097 246 K CA 0.104 56.399 56.287 0.014 0.000 0.913 246 K CB 0.925 33.433 32.500 0.013 0.000 1.179 246 K HN 0.888 nan 8.250 nan 0.000 0.462 247 E N 1.343 121.551 120.200 0.012 0.000 2.107 247 E HA -0.160 4.190 4.350 0.000 0.000 0.191 247 E C 0.700 177.306 176.600 0.011 0.000 0.982 247 E CA 0.748 57.155 56.400 0.012 0.000 0.809 247 E CB -0.013 29.694 29.700 0.011 0.000 0.756 247 E HN 0.258 nan 8.360 nan 0.000 0.459 248 N N 1.178 119.884 118.700 0.010 0.000 2.084 248 N HA -0.154 4.586 4.740 0.000 0.000 0.190 248 N C 1.887 177.403 175.510 0.010 0.000 1.030 248 N CA 0.947 54.002 53.050 0.009 0.000 0.849 248 N CB -0.400 38.092 38.487 0.008 0.000 1.012 248 N HN 0.178 nan 8.380 nan 0.000 0.423 249 L N 0.802 122.031 121.223 0.010 0.000 2.191 249 L HA -0.024 4.316 4.340 0.000 0.000 0.212 249 L C 1.937 178.815 176.870 0.013 0.000 1.103 249 L CA 1.038 55.885 54.840 0.011 0.000 0.769 249 L CB -0.151 41.915 42.059 0.011 0.000 0.908 249 L HN 0.136 nan 8.230 nan 0.000 0.438 250 L N -1.429 119.802 121.223 0.013 0.000 2.095 250 L HA -0.150 4.190 4.340 0.000 0.000 0.204 250 L C 2.365 179.244 176.870 0.015 0.000 1.080 250 L CA 1.064 55.913 54.840 0.015 0.000 0.759 250 L CB -0.266 41.802 42.059 0.015 0.000 0.914 250 L HN 0.239 nan 8.230 nan 0.000 0.439 251 I N -0.517 120.061 120.570 0.013 0.000 2.252 251 I HA -0.223 3.947 4.170 0.000 0.000 0.245 251 I C 2.553 178.678 176.117 0.013 0.000 1.102 251 I CA 1.022 62.330 61.300 0.013 0.000 1.385 251 I CB -0.118 37.888 38.000 0.011 0.000 1.064 251 I HN 0.223 nan 8.210 nan 0.000 0.414 252 E N 0.630 120.837 120.200 0.012 0.000 2.072 252 E HA -0.117 4.233 4.350 0.000 0.000 0.190 252 E C 2.294 178.902 176.600 0.014 0.000 0.982 252 E CA 1.303 57.711 56.400 0.012 0.000 0.803 252 E CB -0.650 29.056 29.700 0.010 0.000 0.755 252 E HN 0.524 nan 8.360 nan 0.000 0.453 253 G N 1.452 110.261 108.800 0.015 0.000 2.450 253 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 253 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 253 G C 1.724 176.636 174.900 0.021 0.000 1.130 253 G CA 0.781 45.892 45.100 0.017 0.000 0.760 253 G HN 0.178 nan 8.290 nan 0.000 0.557 254 R N 0.160 120.673 120.500 0.021 0.000 2.073 254 R HA -0.117 4.223 4.340 0.000 0.000 0.234 254 R C 2.451 178.766 176.300 0.025 0.000 1.134 254 R CA 1.654 57.768 56.100 0.024 0.000 0.952 254 R CB -0.351 29.962 30.300 0.021 0.000 0.850 254 R HN 0.413 nan 8.270 nan 0.000 0.433 255 N N 0.155 118.868 118.700 0.022 0.000 2.120 255 N HA -0.134 4.606 4.740 0.000 0.000 0.188 255 N C 1.528 177.052 175.510 0.024 0.000 1.024 255 N CA 1.747 54.810 53.050 0.022 0.000 0.852 255 N CB -0.191 38.307 38.487 0.018 0.000 1.003 255 N HN 0.309 nan 8.380 nan 0.000 0.424 256 A N 0.275 123.108 122.820 0.021 0.000 1.940 256 A HA -0.044 4.276 4.320 0.000 0.000 0.219 256 A C 2.341 179.942 177.584 0.027 0.000 1.176 256 A CA 2.026 54.075 52.037 0.020 0.000 0.631 256 A CB -1.254 17.755 19.000 0.016 0.000 0.814 256 A HN 0.461 nan 8.150 nan 0.000 0.446 257 A N -0.231 122.610 122.820 0.034 0.000 1.902 257 A HA 0.169 4.489 4.320 0.000 0.000 0.217 257 A C 2.517 180.137 177.584 0.059 0.000 1.181 257 A CA 2.082 54.148 52.037 0.048 0.000 0.623 257 A CB -1.026 18.005 19.000 0.052 0.000 0.818 257 A HN 1.090 nan 8.150 nan 0.000 0.443 258 A N -0.635 122.215 122.820 0.050 0.000 1.933 258 A HA 0.008 4.328 4.320 0.000 0.000 0.218 258 A C 2.196 179.812 177.584 0.053 0.000 1.175 258 A CA 1.783 53.852 52.037 0.053 0.000 0.628 258 A CB -0.837 18.188 19.000 0.043 0.000 0.814 258 A HN 0.397 nan 8.150 nan 0.000 0.444 259 V N 0.354 120.292 119.914 0.040 0.000 2.515 259 V HA -0.189 3.931 4.120 0.000 0.000 0.250 259 V C 2.081 178.191 176.094 0.028 0.000 1.058 259 V CA 2.100 64.418 62.300 0.030 0.000 1.064 259 V CB -0.694 31.141 31.823 0.019 0.000 0.675 259 V HN 0.466 nan 8.190 nan 0.000 0.461 260 D N 0.027 120.447 120.400 0.033 0.000 2.144 260 D HA -0.111 4.529 4.640 0.000 0.000 0.200 260 D C 2.177 178.508 176.300 0.052 0.000 0.978 260 D CA 1.077 55.094 54.000 0.028 0.000 0.833 260 D CB -0.077 40.737 40.800 0.024 0.000 0.961 260 D HN 0.295 nan 8.370 nan 0.000 0.470 261 V N 1.403 121.374 119.914 0.096 0.000 2.295 261 V HA -0.243 3.877 4.120 0.000 0.000 0.246 261 V C 2.571 178.730 176.094 0.109 0.000 1.049 261 V CA 1.807 64.205 62.300 0.162 0.000 1.024 261 V CB -0.806 31.122 31.823 0.174 0.000 0.648 261 V HN 0.172 nan 8.190 nan 0.000 0.447 262 A N -0.162 122.698 122.820 0.068 0.000 1.908 262 A HA -0.283 4.037 4.320 0.000 0.000 0.218 262 A C 2.358 179.951 177.584 0.015 0.000 1.181 262 A CA 2.202 54.262 52.037 0.038 0.000 0.627 262 A CB -0.543 18.474 19.000 0.028 0.000 0.818 262 A HN 0.515 nan 8.150 nan 0.000 0.445 263 R N -0.200 120.304 120.500 0.007 0.000 2.073 263 R HA 0.050 4.390 4.340 0.000 0.000 0.234 263 R C 1.542 177.832 176.300 -0.015 0.000 1.134 263 R CA 0.717 56.807 56.100 -0.016 0.000 0.952 263 R CB -0.599 29.687 30.300 -0.023 0.000 0.850 263 R HN 0.550 nan 8.270 nan 0.000 0.433 267 V N 0.714 120.590 119.914 -0.063 0.000 2.914 267 V HA 0.690 4.810 4.120 0.000 0.000 0.314 267 V C -2.159 173.847 176.094 -0.146 0.000 1.084 267 V CA -1.774 60.452 62.300 -0.124 0.000 0.963 267 V CB 2.069 33.856 31.823 -0.061 0.000 1.025 267 V HN -0.002 nan 8.190 nan 0.000 0.432 268 P HA 0.227 nan 4.420 nan 0.000 0.271 268 P C 0.515 177.816 177.300 0.001 0.000 1.216 268 P CA -0.022 62.975 63.100 -0.172 0.000 0.771 268 P CB 1.017 32.535 31.700 -0.303 0.000 0.864 269 A N 3.895 126.730 122.820 0.024 0.000 2.024 269 A HA -0.175 4.145 4.320 0.000 0.000 0.220 269 A C 2.041 179.697 177.584 0.120 0.000 1.164 269 A CA 2.035 54.110 52.037 0.063 0.000 0.643 269 A CB -1.412 17.610 19.000 0.036 0.000 0.806 269 A HN 0.554 nan 8.150 nan 0.000 0.451 270 A N -1.380 121.543 122.820 0.171 0.000 2.019 270 A HA 0.022 4.342 4.320 0.000 0.000 0.219 270 A C 1.919 179.647 177.584 0.239 0.000 1.164 270 A CA 1.157 53.308 52.037 0.189 0.000 0.644 270 A CB -0.695 18.424 19.000 0.199 0.000 0.805 270 A HN 0.550 nan 8.150 nan 0.000 0.449 271 F N -0.008 119.947 119.950 0.008 0.000 2.259 271 F HA -0.000 4.527 4.527 0.000 0.000 0.298 271 F C 1.867 177.675 175.800 0.012 0.000 1.088 271 F CA 1.054 59.061 58.000 0.012 0.000 1.358 271 F CB -0.006 39.003 39.000 0.015 0.000 1.040 271 F HN 0.328 nan 8.300 nan 0.000 0.505 272 I N -3.224 117.466 120.570 0.200 0.000 3.855 272 I HA 0.181 4.351 4.170 0.000 0.000 0.327 272 I C -0.331 175.828 176.117 0.070 0.000 1.359 272 I CA 0.016 61.381 61.300 0.109 0.000 1.142 272 I CB -0.283 37.773 38.000 0.094 0.000 1.041 272 I HN -0.000 nan 8.210 nan 0.000 0.403 273 D N 1.456 121.895 120.400 0.066 0.000 2.981 273 D HA -0.157 4.483 4.640 0.000 0.000 0.223 273 D C 0.578 176.901 176.300 0.037 0.000 1.151 273 D CA 1.009 55.031 54.000 0.038 0.000 0.827 273 D CB -0.931 39.881 40.800 0.019 0.000 1.101 273 D HN 0.682 nan 8.370 nan 0.000 0.426 274 A N -0.339 122.510 122.820 0.048 0.000 2.271 274 A HA 0.616 4.936 4.320 0.000 0.000 0.288 274 A C 0.650 178.255 177.584 0.035 0.000 1.094 274 A CA 0.136 52.196 52.037 0.039 0.000 0.828 274 A CB 1.046 20.072 19.000 0.043 0.000 1.091 274 A HN 0.049 nan 8.150 nan 0.000 0.493 275 T N 0.367 114.937 114.554 0.027 0.000 2.823 275 T HA 0.542 4.892 4.350 0.000 0.000 0.279 275 T C -0.945 173.766 174.700 0.018 0.000 0.998 275 T CA -0.186 61.926 62.100 0.021 0.000 0.994 275 T CB 1.034 69.912 68.868 0.016 0.000 0.960 275 T HN 0.483 nan 8.240 nan 0.000 0.448 276 V N 3.490 123.414 119.914 0.016 0.000 2.398 276 V HA 0.534 4.655 4.120 0.000 0.000 0.282 276 V C 1.097 177.196 176.094 0.008 0.000 1.014 276 V CA -0.996 61.311 62.300 0.011 0.000 0.838 276 V CB 0.906 32.734 31.823 0.009 0.000 1.018 276 V HN 1.155 nan 8.190 nan 0.000 0.432 285 N N -0.357 118.342 118.700 -0.002 0.000 2.495 285 N HA 0.592 5.332 4.740 0.000 0.000 0.280 285 N C 0.940 176.446 175.510 -0.007 0.000 1.168 285 N CA -0.007 53.038 53.050 -0.007 0.000 0.978 285 N CB 1.161 39.648 38.487 0.001 0.000 1.191 285 N HN 0.591 nan 8.380 nan 0.000 0.497 286 A N 1.242 124.054 122.820 -0.014 0.000 1.940 286 A HA -0.281 4.039 4.320 0.000 0.000 0.221 286 A C 2.267 179.857 177.584 0.010 0.000 1.190 286 A CA 2.349 54.378 52.037 -0.013 0.000 0.647 286 A CB -1.697 17.297 19.000 -0.011 0.000 0.821 286 A HN 0.894 nan 8.150 nan 0.000 0.457 287 A N -0.460 122.370 122.820 0.015 0.000 1.865 287 A HA -0.127 4.193 4.320 0.000 0.000 0.217 287 A C 2.448 180.057 177.584 0.042 0.000 1.191 287 A CA 2.353 54.406 52.037 0.026 0.000 0.623 287 A CB -1.115 17.897 19.000 0.021 0.000 0.826 287 A HN 0.584 nan 8.150 nan 0.000 0.444 288 S N 0.190 115.917 115.700 0.045 0.000 2.374 288 S HA -0.139 4.331 4.470 0.000 0.000 0.227 288 S C 1.287 175.957 174.600 0.117 0.000 1.037 288 S CA 1.106 59.349 58.200 0.071 0.000 1.024 288 S CB -0.373 62.865 63.200 0.064 0.000 0.861 288 S HN 0.633 nan 8.310 nan 0.000 0.456 292 E N 2.431 122.717 120.200 0.143 0.000 2.051 292 E HA -0.210 4.140 4.350 0.000 0.000 0.192 292 E C 2.036 178.706 176.600 0.117 0.000 0.991 292 E CA 2.009 58.527 56.400 0.196 0.000 0.799 292 E CB -0.102 29.773 29.700 0.291 0.000 0.748 292 E HN 0.394 nan 8.360 nan 0.000 0.449 293 L N -0.323 120.978 121.223 0.130 0.000 2.093 293 L HA -0.068 4.272 4.340 0.000 0.000 0.208 293 L C 2.182 179.049 176.870 -0.005 0.000 1.085 293 L CA 1.325 56.184 54.840 0.031 0.000 0.755 293 L CB -0.339 41.848 42.059 0.213 0.000 0.904 293 L HN 0.136 nan 8.230 nan 0.000 0.435 294 V N -1.148 118.763 119.914 -0.006 0.000 2.323 294 V HA -0.223 3.897 4.120 0.000 0.000 0.244 294 V C 2.426 178.442 176.094 -0.130 0.000 1.041 294 V CA 2.064 64.327 62.300 -0.062 0.000 1.025 294 V CB -0.865 30.929 31.823 -0.048 0.000 0.656 294 V HN 0.484 nan 8.190 nan 0.000 0.451 295 T N 0.385 114.815 114.554 -0.206 0.000 2.708 295 T HA -0.130 4.220 4.350 0.000 0.000 0.266 295 T C 1.555 175.898 174.700 -0.596 0.000 1.037 295 T CA 2.072 63.893 62.100 -0.466 0.000 1.146 295 T CB -0.294 68.145 68.868 -0.716 0.000 0.865 295 T HN 0.446 nan 8.240 nan 0.000 0.435 296 F N 0.270 120.174 119.950 -0.075 0.000 2.500 296 F HA 0.377 4.904 4.527 0.000 0.000 0.285 296 F C 2.558 178.295 175.800 -0.105 0.000 1.088 296 F CA 0.010 57.958 58.000 -0.088 0.000 1.432 296 F CB -0.958 37.981 39.000 -0.101 0.000 1.131 296 F HN 0.156 nan 8.300 nan 0.000 0.582 297 G N 0.111 108.930 108.800 0.030 0.000 2.434 297 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 297 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 297 G C 1.473 176.337 174.900 -0.060 0.000 1.202 297 G CA 1.484 46.561 45.100 -0.038 0.000 0.788 297 G HN 0.218 nan 8.290 nan 0.000 0.539 298 V N -0.245 119.619 119.914 -0.083 0.000 3.523 298 V HA 0.123 4.243 4.120 0.000 0.000 0.255 298 V C 2.322 178.329 176.094 -0.146 0.000 1.226 298 V CA 0.346 62.574 62.300 -0.119 0.000 1.092 298 V CB 0.643 32.390 31.823 -0.127 0.000 0.817 298 V HN 0.194 nan 8.190 nan 0.000 0.458 299 E N 0.918 121.041 120.200 -0.127 0.000 2.209 299 E HA -0.154 4.197 4.350 0.000 0.000 0.196 299 E C -0.326 176.220 176.600 -0.090 0.000 0.993 299 E CA 1.407 57.737 56.400 -0.117 0.000 0.819 299 E CB -1.014 28.618 29.700 -0.113 0.000 0.745 299 E HN 0.507 nan 8.360 nan 0.000 0.477 300 P HA -0.100 nan 4.420 nan 0.000 0.217 300 P C 1.001 178.253 177.300 -0.081 0.000 1.150 300 P CA 0.831 63.891 63.100 -0.067 0.000 0.832 300 P CB 0.008 31.672 31.700 -0.061 0.000 0.787 304 A N 1.640 124.485 122.820 0.043 0.000 1.902 304 A HA 0.063 4.383 4.320 0.000 0.000 0.217 304 A C 1.820 179.471 177.584 0.111 0.000 1.181 304 A CA 1.631 53.698 52.037 0.050 0.000 0.623 304 A CB -0.731 18.278 19.000 0.015 0.000 0.818 304 A HN 0.494 nan 8.150 nan 0.000 0.443 305 I N -0.725 119.935 120.570 0.149 0.000 2.286 305 I HA -0.213 3.957 4.170 0.000 0.000 0.245 305 I C 2.487 178.745 176.117 0.236 0.000 1.104 305 I CA 1.334 62.775 61.300 0.235 0.000 1.397 305 I CB -0.324 37.815 38.000 0.232 0.000 1.072 305 I HN 0.401 nan 8.210 nan 0.000 0.417 306 E N 0.878 121.215 120.200 0.228 0.000 2.058 306 E HA -0.268 4.082 4.350 0.000 0.000 0.194 306 E C 2.367 179.010 176.600 0.072 0.000 0.997 306 E CA 1.404 57.882 56.400 0.129 0.000 0.801 306 E CB -0.233 29.556 29.700 0.148 0.000 0.746 306 E HN 0.518 nan 8.360 nan 0.000 0.450 307 A N 1.338 124.194 122.820 0.061 0.000 1.917 307 A HA -0.285 4.035 4.320 0.000 0.000 0.219 307 A C 2.105 179.664 177.584 -0.042 0.000 1.182 307 A CA 2.091 54.135 52.037 0.011 0.000 0.633 307 A CB -0.488 18.519 19.000 0.012 0.000 0.819 307 A HN 0.044 nan 8.150 nan 0.000 0.448 308 R N -0.122 120.353 120.500 -0.042 0.000 2.073 308 R HA 0.091 4.432 4.340 0.000 0.000 0.229 308 R C 1.901 178.082 176.300 -0.198 0.000 1.120 308 R CA 1.441 57.431 56.100 -0.184 0.000 0.967 308 R CB -0.747 29.351 30.300 -0.336 0.000 0.862 308 R HN 0.500 nan 8.270 nan 0.000 0.436 309 L N 0.202 121.377 121.223 -0.079 0.000 2.201 309 L HA -0.063 4.277 4.340 0.000 0.000 0.212 309 L C 0.514 177.401 176.870 0.028 0.000 1.105 309 L CA 1.127 55.957 54.840 -0.016 0.000 0.775 309 L CB -0.369 41.751 42.059 0.101 0.000 0.913 309 L HN 0.263 nan 8.230 nan 0.000 0.440 310 N N 0.401 119.093 118.700 -0.013 0.000 2.843 310 N HA 0.045 4.785 4.740 0.000 0.000 0.284 310 N C -0.423 174.859 175.510 -0.380 0.000 1.274 310 N CA -0.122 52.907 53.050 -0.035 0.000 1.045 310 N CB 0.267 38.777 38.487 0.037 0.000 1.370 310 N HN 0.267 nan 8.380 nan 0.000 0.525 311 Q N -0.763 118.867 119.800 -0.282 0.000 2.433 311 Q HA 0.266 4.606 4.340 0.000 0.000 0.279 311 Q C -1.975 173.924 176.000 -0.168 0.000 1.105 311 Q CA -1.882 53.703 55.803 -0.363 0.000 0.815 311 Q CB 1.764 30.361 28.738 -0.235 0.000 1.403 311 Q HN -0.005 nan 8.270 nan 0.000 0.435 312 P HA -0.164 nan 4.420 nan 0.000 0.218 312 P C -0.087 177.223 177.300 0.016 0.000 1.149 312 P CA 1.303 64.423 63.100 0.033 0.000 0.817 312 P CB 0.162 31.887 31.700 0.040 0.000 0.785 316 A N 2.690 125.510 122.820 -0.000 0.000 1.940 316 A HA -0.131 4.189 4.320 0.000 0.000 0.219 316 A C 1.563 179.009 177.584 -0.230 0.000 1.176 316 A CA 1.871 53.873 52.037 -0.057 0.000 0.631 316 A CB -0.093 18.901 19.000 -0.009 0.000 0.814 316 A HN 0.604 nan 8.150 nan 0.000 0.446 317 D N -1.662 118.426 120.400 -0.520 0.000 2.460 317 D HA 0.110 4.750 4.640 0.000 0.000 0.229 317 D C 1.197 177.185 176.300 -0.520 0.000 1.170 317 D CA 0.211 53.954 54.000 -0.428 0.000 0.827 317 D CB -0.370 40.303 40.800 -0.213 0.000 0.973 317 D HN 0.768 nan 8.370 nan 0.000 0.496 318 H N -1.430 117.292 119.070 -0.580 0.000 2.457 318 H HA -0.097 4.459 4.556 0.000 0.000 0.294 318 H C 1.511 176.806 175.328 -0.056 0.000 1.064 318 H CA 1.283 57.205 56.048 -0.209 0.000 1.330 318 H CB -0.259 29.476 29.762 -0.045 0.000 1.395 318 H HN 0.103 nan 8.280 nan 0.000 0.541 319 L N 0.843 121.585 121.223 -0.802 0.000 2.005 319 L HA 0.094 4.434 4.340 0.000 0.000 0.207 319 L C 2.809 179.566 176.870 -0.189 0.000 1.072 319 L CA 1.908 56.455 54.840 -0.488 0.000 0.744 319 L CB -1.385 40.389 42.059 -0.475 0.000 0.895 319 L HN 0.474 nan 8.230 nan 0.000 0.433 320 A N -0.446 122.270 122.820 -0.174 0.000 1.874 320 A HA 0.005 4.325 4.320 0.000 0.000 0.214 320 A C 1.031 178.600 177.584 -0.026 0.000 1.189 320 A CA 1.066 53.053 52.037 -0.083 0.000 0.615 320 A CB -0.669 18.283 19.000 -0.081 0.000 0.830 320 A HN 0.580 nan 8.150 nan 0.000 0.443 321 N N 0.646 119.344 118.700 -0.002 0.000 2.904 321 N HA 0.275 5.015 4.740 0.000 0.000 0.257 321 N C -3.046 172.607 175.510 0.238 0.000 1.363 321 N CA -1.369 51.736 53.050 0.091 0.000 0.856 321 N CB 1.695 40.242 38.487 0.099 0.000 1.166 321 N HN 0.301 nan 8.380 nan 0.000 0.499 322 P HA 0.021 nan 4.420 nan 0.000 0.272 322 P C -0.561 176.820 177.300 0.135 0.000 1.223 322 P CA -0.495 62.746 63.100 0.236 0.000 0.784 322 P CB 1.172 32.963 31.700 0.152 0.000 0.923 323 L N 1.856 123.118 121.223 0.066 0.000 2.331 323 L HA 0.489 4.829 4.340 0.000 0.000 0.278 323 L C 0.627 177.457 176.870 -0.067 0.000 1.106 323 L CA 0.380 55.160 54.840 -0.100 0.000 0.824 323 L CB -0.523 41.421 42.059 -0.192 0.000 1.142 323 L HN 0.564 nan 8.230 nan 0.000 0.443 324 K N 3.992 124.335 120.400 -0.095 0.000 2.426 324 K HA 0.621 4.941 4.320 0.000 0.000 0.251 324 K C -0.863 175.672 176.600 -0.108 0.000 0.941 324 K CA -0.562 55.697 56.287 -0.047 0.000 0.808 324 K CB 0.929 33.441 32.500 0.020 0.000 1.265 324 K HN 0.310 nan 8.250 nan 0.000 0.432 325 F N 1.046 121.007 119.950 0.018 0.000 2.450 325 F HA 0.313 4.840 4.527 0.000 0.000 0.339 325 F C 0.961 176.766 175.800 0.009 0.000 1.146 325 F CA 0.480 58.489 58.000 0.015 0.000 1.267 325 F CB 1.497 40.504 39.000 0.011 0.000 1.178 325 F HN 0.677 nan 8.300 nan 0.000 0.585 326 D N 2.844 123.375 120.400 0.218 0.000 2.456 326 D HA 0.317 4.957 4.640 0.000 0.000 0.287 326 D C -2.022 174.341 176.300 0.105 0.000 1.186 326 D CA -2.161 51.910 54.000 0.119 0.000 0.916 326 D CB 0.715 41.558 40.800 0.072 0.000 1.029 326 D HN 0.029 nan 8.370 nan 0.000 0.498 327 P HA -0.039 nan 4.420 nan 0.000 0.222 327 P C 1.207 178.531 177.300 0.040 0.000 1.147 327 P CA 0.566 63.698 63.100 0.053 0.000 0.790 327 P CB 0.267 31.982 31.700 0.024 0.000 0.780 328 A N 0.463 123.306 122.820 0.038 0.000 2.024 328 A HA -0.125 4.195 4.320 0.000 0.000 0.220 328 A C 2.320 179.922 177.584 0.031 0.000 1.164 328 A CA 1.916 53.971 52.037 0.029 0.000 0.643 328 A CB -1.501 17.514 19.000 0.025 0.000 0.806 328 A HN 0.228 nan 8.150 nan 0.000 0.451 329 A N -0.236 122.608 122.820 0.040 0.000 1.933 329 A HA -0.045 4.275 4.320 0.000 0.000 0.218 329 A C 2.111 179.717 177.584 0.037 0.000 1.175 329 A CA 1.456 53.516 52.037 0.038 0.000 0.628 329 A CB -0.540 18.488 19.000 0.047 0.000 0.814 329 A HN 0.488 nan 8.150 nan 0.000 0.444 330 L N -0.820 120.427 121.223 0.041 0.000 2.083 330 L HA -0.179 4.161 4.340 0.000 0.000 0.209 330 L C 2.490 179.377 176.870 0.029 0.000 1.083 330 L CA 1.058 55.920 54.840 0.037 0.000 0.752 330 L CB -0.435 41.646 42.059 0.037 0.000 0.899 330 L HN 0.373 nan 8.230 nan 0.000 0.433 331 L N -0.820 120.419 121.223 0.026 0.000 2.109 331 L HA -0.174 4.166 4.340 0.000 0.000 0.207 331 L C 2.095 178.976 176.870 0.018 0.000 1.086 331 L CA 0.776 55.629 54.840 0.022 0.000 0.760 331 L CB -0.521 41.551 42.059 0.021 0.000 0.910 331 L HN 0.235 nan 8.230 nan 0.000 0.437 332 D N 0.326 120.737 120.400 0.018 0.000 2.178 332 D HA -0.142 4.498 4.640 0.000 0.000 0.201 332 D C 2.234 178.542 176.300 0.013 0.000 0.980 332 D CA 1.351 55.360 54.000 0.015 0.000 0.842 332 D CB 0.004 40.813 40.800 0.015 0.000 0.948 332 D HN 0.296 nan 8.370 nan 0.000 0.472 333 A N 0.919 123.748 122.820 0.016 0.000 1.933 333 A HA -0.084 4.236 4.320 0.000 0.000 0.218 333 A C 1.339 178.928 177.584 0.009 0.000 1.175 333 A CA 0.301 52.346 52.037 0.012 0.000 0.628 333 A CB -0.589 18.421 19.000 0.016 0.000 0.814 333 A HN 0.211 nan 8.150 nan 0.000 0.444 334 I N 1.705 122.281 120.570 0.011 0.000 2.742 334 I HA 0.018 4.188 4.170 0.000 0.000 0.287 334 I C -1.954 174.166 176.117 0.005 0.000 1.186 334 I CA -1.339 59.966 61.300 0.008 0.000 1.417 334 I CB 0.168 38.173 38.000 0.009 0.000 1.377 334 I HN 0.147 nan 8.210 nan 0.000 0.556 335 P HA 0.091 nan 4.420 nan 0.000 0.271 335 P C -0.183 177.118 177.300 0.002 0.000 1.244 335 P CA -0.181 62.920 63.100 0.001 0.000 0.793 335 P CB 0.422 32.121 31.700 -0.001 0.000 0.984 336 T N 0.000 114.555 114.554 0.001 0.000 3.816 336 T HA 0.000 4.350 4.350 0.000 0.000 0.228 336 T CA 0.000 62.101 62.100 0.002 0.000 1.349 336 T CB 0.000 68.870 68.868 0.002 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658