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 1fgg_1_B DATA FIRST_RESID 75 DATA SEQUENCE MTIYVVTPTY ARLVQKAELV RLSQTLSLVP RLHWLLVEDA EGPTPLVSGL DATA SEQUENCE LAASGLLFTH LVVLTPXXXX XXXXXXXXXH PRGVEQRNKA LDWLRGRGGA DATA SEQUENCE VGGEKDPPPP GTQGVVYFAD DDNTYSRELF EEMRWTRGVS VWPVGLVGGL DATA SEQUENCE RFEGPQVQDG RVVGFHTAWE XXRPFPVDMA GFAVALPLLL DKPNAQFDST DATA SEQUENCE APRGHLESSL LSHLVDPKDL EPRAANCTRV LVWHTRTEKP KMKQEEQLQR DATA SEQUENCE QGRGSDPAIE V 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 75 M HA 0.000 nan 4.480 nan 0.000 0.227 75 M C 0.000 176.313 176.300 0.022 0.000 1.140 75 M CA 0.000 55.346 55.300 0.077 0.000 0.988 75 M CB 0.000 32.658 32.600 0.097 0.000 1.302 76 T N 5.609 120.186 114.554 0.038 0.000 2.845 76 T HA 0.713 5.059 4.350 -0.005 0.000 0.288 76 T C -0.133 174.516 174.700 -0.086 0.000 0.980 76 T CA -0.250 61.808 62.100 -0.070 0.000 1.071 76 T CB 0.497 69.287 68.868 -0.131 0.000 0.941 76 T HN 0.563 nan 8.240 nan 0.000 0.487 77 I N 3.264 123.739 120.570 -0.158 0.000 2.339 77 I HA 0.290 4.457 4.170 -0.005 0.000 0.290 77 I C -0.889 175.141 176.117 -0.145 0.000 0.994 77 I CA -0.840 60.433 61.300 -0.045 0.000 1.191 77 I CB 0.930 38.940 38.000 0.017 0.000 1.343 77 I HN 0.607 nan 8.210 nan 0.000 0.458 78 Y N 5.644 126.015 120.300 0.120 0.000 2.434 78 Y HA 0.321 4.869 4.550 -0.005 0.000 0.341 78 Y C 0.116 176.085 175.900 0.115 0.000 0.965 78 Y CA -0.687 57.483 58.100 0.117 0.000 1.205 78 Y CB 1.134 39.636 38.460 0.070 0.000 1.121 78 Y HN 0.204 nan 8.280 nan 0.000 0.507 79 V N 5.552 125.629 119.914 0.272 0.000 2.368 79 V HA 0.177 4.294 4.120 -0.005 0.000 0.266 79 V C -0.086 176.198 176.094 0.317 0.000 1.045 79 V CA -0.788 61.682 62.300 0.283 0.000 0.899 79 V CB 0.709 32.690 31.823 0.264 0.000 1.006 79 V HN 0.451 nan 8.190 nan 0.000 0.470 80 V N 4.967 124.968 119.914 0.144 0.000 2.368 80 V HA 0.340 4.457 4.120 -0.005 0.000 0.266 80 V C 0.473 176.691 176.094 0.206 0.000 1.045 80 V CA 0.020 62.425 62.300 0.175 0.000 0.899 80 V CB 1.224 33.179 31.823 0.221 0.000 1.006 80 V HN 0.922 nan 8.190 nan 0.000 0.470 81 T N 8.386 123.045 114.554 0.174 0.000 2.833 81 T HA 0.416 4.762 4.350 -0.005 0.000 0.297 81 T C -2.708 172.027 174.700 0.058 0.000 1.015 81 T CA -1.060 61.146 62.100 0.176 0.000 0.963 81 T CB 1.995 71.094 68.868 0.385 0.000 0.955 81 T HN 0.459 nan 8.240 nan 0.000 0.449 82 P HA 0.469 nan 4.420 nan 0.000 0.290 82 P C -0.626 176.723 177.300 0.083 0.000 1.276 82 P CA -0.307 62.821 63.100 0.046 0.000 0.808 82 P CB 1.645 33.362 31.700 0.029 0.000 0.966 83 T N 2.271 116.874 114.554 0.082 0.000 2.864 83 T HA 0.726 5.073 4.350 -0.005 0.000 0.299 83 T C -1.660 173.181 174.700 0.236 0.000 1.166 83 T CA -0.562 61.630 62.100 0.154 0.000 1.007 83 T CB 0.973 69.862 68.868 0.036 0.000 1.219 83 T HN 0.455 nan 8.240 nan 0.000 0.506 84 Y N -0.304 119.988 120.300 -0.013 0.000 2.609 84 Y HA 0.802 5.349 4.550 -0.005 0.000 0.336 84 Y C -0.620 175.275 175.900 -0.008 0.000 1.129 84 Y CA -1.680 56.414 58.100 -0.011 0.000 1.040 84 Y CB 0.831 39.288 38.460 -0.004 0.000 1.310 84 Y HN 0.752 nan 8.280 nan 0.000 0.460 85 A N 4.026 126.787 122.820 -0.097 0.000 2.450 85 A HA 0.734 5.050 4.320 -0.005 0.000 0.255 85 A C -0.134 177.276 177.584 -0.290 0.000 1.096 85 A CA -0.267 51.662 52.037 -0.180 0.000 0.778 85 A CB 0.087 19.054 19.000 -0.054 0.000 1.031 85 A HN 0.914 nan 8.150 nan 0.000 0.494 86 R N 1.953 122.267 120.500 -0.310 0.000 2.741 86 R HA 0.224 4.561 4.340 -0.005 0.000 0.276 86 R C -0.548 175.653 176.300 -0.165 0.000 1.028 86 R CA -0.700 55.255 56.100 -0.241 0.000 0.865 86 R CB -0.201 29.879 30.300 -0.366 0.000 1.268 86 R HN 0.467 nan 8.270 nan 0.000 0.475 87 L N 0.709 121.872 121.223 -0.100 0.000 2.021 87 L HA -0.204 4.133 4.340 -0.005 0.000 0.215 87 L C 2.277 179.103 176.870 -0.074 0.000 1.074 87 L CA 2.426 57.224 54.840 -0.070 0.000 0.760 87 L CB -0.548 41.485 42.059 -0.042 0.000 0.889 87 L HN 0.608 nan 8.230 nan 0.000 0.433 88 V N -3.675 116.188 119.914 -0.085 0.000 3.573 88 V HA -0.100 4.016 4.120 -0.005 0.000 0.270 88 V C 2.110 178.154 176.094 -0.083 0.000 1.221 88 V CA 0.833 63.092 62.300 -0.068 0.000 1.163 88 V CB -0.362 31.433 31.823 -0.048 0.000 0.847 88 V HN 0.503 nan 8.190 nan 0.000 0.468 89 Q N 1.517 121.237 119.800 -0.134 0.000 2.029 89 Q HA -0.338 3.999 4.340 -0.005 0.000 0.209 89 Q C 2.378 178.339 176.000 -0.066 0.000 0.999 89 Q CA 2.847 58.571 55.803 -0.132 0.000 0.857 89 Q CB -0.243 28.384 28.738 -0.186 0.000 0.926 89 Q HN 0.729 nan 8.270 nan 0.000 0.415 90 K N -0.452 119.912 120.400 -0.060 0.000 2.032 90 K HA -0.210 4.107 4.320 -0.005 0.000 0.209 90 K C 2.015 178.603 176.600 -0.019 0.000 1.048 90 K CA 1.364 57.629 56.287 -0.037 0.000 0.927 90 K CB -0.337 32.140 32.500 -0.038 0.000 0.712 90 K HN 0.337 nan 8.250 nan 0.000 0.441 91 A N 1.618 124.424 122.820 -0.022 0.000 1.873 91 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 91 A C 1.954 179.539 177.584 0.002 0.000 1.193 91 A CA 1.929 53.959 52.037 -0.013 0.000 0.629 91 A CB -0.610 18.380 19.000 -0.017 0.000 0.826 91 A HN 0.403 nan 8.150 nan 0.000 0.447 92 E N 0.044 120.248 120.200 0.006 0.000 2.038 92 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 92 E C 2.100 178.740 176.600 0.067 0.000 1.000 92 E CA 1.322 57.743 56.400 0.035 0.000 0.803 92 E CB -0.559 29.163 29.700 0.035 0.000 0.750 92 E HN 0.696 nan 8.360 nan 0.000 0.448 93 L N 0.575 121.841 121.223 0.072 0.000 2.131 93 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 93 L C 2.599 179.524 176.870 0.092 0.000 1.092 93 L CA 0.516 55.439 54.840 0.138 0.000 0.759 93 L CB -0.461 41.665 42.059 0.112 0.000 0.903 93 L HN -0.016 nan 8.230 nan 0.000 0.435 94 V N 0.866 120.801 119.914 0.037 0.000 2.237 94 V HA -0.290 3.826 4.120 -0.005 0.000 0.245 94 V C 2.678 178.765 176.094 -0.011 0.000 1.046 94 V CA 2.351 64.655 62.300 0.007 0.000 1.007 94 V CB -0.645 31.175 31.823 -0.005 0.000 0.638 94 V HN 0.597 nan 8.190 nan 0.000 0.445 95 R N 0.129 120.628 120.500 -0.002 0.000 2.189 95 R HA -0.096 4.241 4.340 -0.005 0.000 0.223 95 R C 2.134 178.427 176.300 -0.011 0.000 1.092 95 R CA 1.388 57.483 56.100 -0.008 0.000 0.989 95 R CB -0.581 29.721 30.300 0.003 0.000 0.876 95 R HN 0.445 nan 8.270 nan 0.000 0.457 96 L N 1.868 123.089 121.223 -0.002 0.000 2.068 96 L HA -0.056 4.281 4.340 -0.005 0.000 0.204 96 L C 2.367 179.079 176.870 -0.263 0.000 1.076 96 L CA 2.174 56.988 54.840 -0.043 0.000 0.753 96 L CB -0.508 41.575 42.059 0.039 0.000 0.910 96 L HN 0.348 nan 8.230 nan 0.000 0.439 97 S N -1.371 114.151 115.700 -0.297 0.000 2.399 97 S HA -0.227 4.239 4.470 -0.005 0.000 0.231 97 S C 1.822 176.258 174.600 -0.272 0.000 1.022 97 S CA 1.132 59.068 58.200 -0.440 0.000 0.983 97 S CB -0.688 62.395 63.200 -0.194 0.000 0.803 97 S HN 0.673 nan 8.310 nan 0.000 0.480 98 Q N 0.481 120.184 119.800 -0.160 0.000 2.167 98 Q HA -0.033 4.303 4.340 -0.005 0.000 0.202 98 Q C 2.114 178.033 176.000 -0.135 0.000 0.970 98 Q CA 1.617 57.348 55.803 -0.120 0.000 0.855 98 Q CB -0.475 28.220 28.738 -0.072 0.000 0.911 98 Q HN 0.593 nan 8.270 nan 0.000 0.438 99 T N 1.320 115.791 114.554 -0.138 0.000 2.857 99 T HA -0.014 4.333 4.350 -0.005 0.000 0.266 99 T C 1.819 176.371 174.700 -0.246 0.000 1.048 99 T CA 0.652 62.682 62.100 -0.118 0.000 1.139 99 T CB -0.036 68.825 68.868 -0.011 0.000 0.874 99 T HN 0.174 nan 8.240 nan 0.000 0.455 100 L N 1.684 122.683 121.223 -0.374 0.000 2.201 100 L HA -0.045 4.292 4.340 -0.005 0.000 0.212 100 L C 2.645 179.275 176.870 -0.400 0.000 1.105 100 L CA 1.142 55.662 54.840 -0.532 0.000 0.775 100 L CB -0.700 40.938 42.059 -0.701 0.000 0.913 100 L HN 0.349 nan 8.230 nan 0.000 0.440 101 S N -0.418 115.113 115.700 -0.283 0.000 2.595 101 S HA -0.033 4.434 4.470 -0.005 0.000 0.235 101 S C 1.549 176.044 174.600 -0.176 0.000 0.974 101 S CA 0.529 58.612 58.200 -0.195 0.000 0.942 101 S CB -0.366 62.752 63.200 -0.137 0.000 0.766 101 S HN 0.436 nan 8.310 nan 0.000 0.536 102 L N 0.958 122.056 121.223 -0.208 0.000 2.607 102 L HA 0.325 4.662 4.340 -0.005 0.000 0.228 102 L C -0.331 176.418 176.870 -0.202 0.000 1.123 102 L CA -0.146 54.594 54.840 -0.167 0.000 0.890 102 L CB 0.459 42.438 42.059 -0.132 0.000 1.103 102 L HN 0.187 nan 8.230 nan 0.000 0.468 103 V N 1.629 121.365 119.914 -0.297 0.000 2.370 103 V HA 0.343 4.460 4.120 -0.005 0.000 0.283 103 V C -1.926 174.022 176.094 -0.243 0.000 1.023 103 V CA -1.540 60.563 62.300 -0.327 0.000 0.857 103 V CB 1.235 32.689 31.823 -0.615 0.000 0.985 103 V HN 0.004 nan 8.190 nan 0.000 0.443 104 P HA 0.269 nan 4.420 nan 0.000 0.274 104 P C -0.185 177.034 177.300 -0.136 0.000 1.237 104 P CA -0.418 62.603 63.100 -0.131 0.000 0.793 104 P CB 0.507 32.150 31.700 -0.096 0.000 0.977 105 R N -1.155 119.280 120.500 -0.109 0.000 3.322 105 R HA -0.178 4.159 4.340 -0.005 0.000 0.253 105 R C -0.374 175.841 176.300 -0.141 0.000 0.987 105 R CA 0.507 56.545 56.100 -0.104 0.000 0.666 105 R CB -2.645 27.608 30.300 -0.078 0.000 1.072 105 R HN 0.596 nan 8.270 nan 0.000 0.447 106 L N -0.156 120.976 121.223 -0.153 0.000 2.362 106 L HA 0.461 4.798 4.340 -0.005 0.000 0.275 106 L C -0.201 176.623 176.870 -0.075 0.000 0.998 106 L CA -0.867 53.876 54.840 -0.161 0.000 0.820 106 L CB 1.662 43.576 42.059 -0.241 0.000 1.270 106 L HN 0.324 nan 8.230 nan 0.000 0.415 107 H N 4.322 123.275 119.070 -0.195 0.000 2.646 107 H HA 0.214 4.767 4.556 -0.005 0.000 0.328 107 H C -1.596 173.826 175.328 0.157 0.000 0.998 107 H CA -0.782 55.232 56.048 -0.057 0.000 1.225 107 H CB 1.005 30.641 29.762 -0.209 0.000 1.457 107 H HN 0.671 nan 8.280 nan 0.000 0.505 108 W N 7.872 129.353 121.300 0.302 0.000 2.358 108 W HA 0.263 4.920 4.660 -0.005 0.000 0.307 108 W C -1.321 175.327 176.519 0.215 0.000 1.203 108 W CA -1.039 56.423 57.345 0.195 0.000 1.279 108 W CB 0.325 29.851 29.460 0.110 0.000 1.264 108 W HN 0.530 nan 8.180 nan 0.000 0.474 109 L N 8.721 130.052 121.223 0.179 0.000 2.321 109 L HA 0.236 4.572 4.340 -0.005 0.000 0.272 109 L C -0.334 176.362 176.870 -0.290 0.000 1.050 109 L CA -0.999 53.790 54.840 -0.084 0.000 0.893 109 L CB 0.303 42.356 42.059 -0.010 0.000 1.272 109 L HN 0.151 nan 8.230 nan 0.000 0.435 110 L N 4.758 125.648 121.223 -0.555 0.000 2.260 110 L HA 0.414 4.750 4.340 -0.005 0.000 0.289 110 L C -0.281 176.397 176.870 -0.320 0.000 1.057 110 L CA -0.071 54.363 54.840 -0.677 0.000 0.811 110 L CB 1.408 42.761 42.059 -1.177 0.000 1.184 110 L HN 0.179 nan 8.230 nan 0.000 0.429 111 V N 4.868 124.678 119.914 -0.175 0.000 2.357 111 V HA 0.405 4.521 4.120 -0.005 0.000 0.284 111 V C 0.023 176.101 176.094 -0.026 0.000 1.018 111 V CA -0.853 61.416 62.300 -0.052 0.000 0.841 111 V CB 1.079 32.900 31.823 -0.004 0.000 0.991 111 V HN 0.687 nan 8.190 nan 0.000 0.437 112 E N 2.665 122.874 120.200 0.015 0.000 2.313 112 E HA 0.190 4.536 4.350 -0.005 0.000 0.276 112 E C -0.639 175.991 176.600 0.050 0.000 1.031 112 E CA -0.472 55.949 56.400 0.034 0.000 0.857 112 E CB 1.283 31.023 29.700 0.066 0.000 1.040 112 E HN 0.642 nan 8.360 nan 0.000 0.408 113 D N 2.536 122.977 120.400 0.070 0.000 2.522 113 D HA 0.339 4.976 4.640 -0.005 0.000 0.218 113 D C -1.209 175.132 176.300 0.068 0.000 1.149 113 D CA -0.154 53.881 54.000 0.058 0.000 0.981 113 D CB -0.150 40.682 40.800 0.053 0.000 1.041 113 D HN 0.490 nan 8.370 nan 0.000 0.518 114 A N 2.645 125.494 122.820 0.047 0.000 2.588 114 A HA 0.399 4.716 4.320 -0.005 0.000 0.290 114 A C 0.607 178.205 177.584 0.023 0.000 1.136 114 A CA -0.604 51.458 52.037 0.041 0.000 0.681 114 A CB 0.853 19.880 19.000 0.045 0.000 1.282 114 A HN 0.255 nan 8.150 nan 0.000 0.421 115 E N -0.384 119.826 120.200 0.018 0.000 2.482 115 E HA 0.290 4.637 4.350 -0.005 0.000 0.196 115 E C 0.752 177.353 176.600 0.002 0.000 1.047 115 E CA 0.786 57.191 56.400 0.008 0.000 0.869 115 E CB 0.282 29.987 29.700 0.007 0.000 0.836 115 E HN 0.900 nan 8.360 nan 0.000 0.520 116 G N 1.651 110.453 108.800 0.003 0.000 2.368 116 G HA2 0.158 4.115 3.960 -0.005 0.000 0.293 116 G HA3 0.158 4.115 3.960 -0.005 0.000 0.293 116 G C -3.054 171.844 174.900 -0.004 0.000 1.467 116 G CA -1.111 43.982 45.100 -0.012 0.000 0.804 116 G HN -0.236 nan 8.290 nan 0.000 0.535 117 P HA 0.227 nan 4.420 nan 0.000 0.264 117 P C 0.390 177.717 177.300 0.045 0.000 1.193 117 P CA 0.378 63.477 63.100 -0.001 0.000 0.763 117 P CB 0.695 32.300 31.700 -0.160 0.000 0.810 118 T N 0.633 115.235 114.554 0.080 0.000 2.882 118 T HA 0.322 4.669 4.350 -0.005 0.000 0.287 118 T C -1.918 172.804 174.700 0.038 0.000 0.992 118 T CA -2.089 60.034 62.100 0.038 0.000 1.076 118 T CB 0.983 69.860 68.868 0.014 0.000 0.961 118 T HN 0.099 nan 8.240 nan 0.000 0.490 119 P HA -0.049 nan 4.420 nan 0.000 0.218 119 P C 1.742 179.038 177.300 -0.007 0.000 1.148 119 P CA 0.418 63.525 63.100 0.011 0.000 0.822 119 P CB 0.034 31.736 31.700 0.004 0.000 0.784 120 L N -0.721 120.491 121.223 -0.018 0.000 1.970 120 L HA -0.191 4.146 4.340 -0.005 0.000 0.212 120 L C 2.084 178.913 176.870 -0.067 0.000 1.071 120 L CA 1.894 56.711 54.840 -0.039 0.000 0.751 120 L CB -0.785 41.249 42.059 -0.042 0.000 0.889 120 L HN -0.156 nan 8.230 nan 0.000 0.432 121 V N -0.614 119.249 119.914 -0.085 0.000 2.307 121 V HA -0.252 3.865 4.120 -0.005 0.000 0.245 121 V C 2.611 178.570 176.094 -0.225 0.000 1.045 121 V CA 1.904 64.092 62.300 -0.187 0.000 1.024 121 V CB -0.369 31.308 31.823 -0.244 0.000 0.651 121 V HN 0.484 nan 8.190 nan 0.000 0.449 122 S N 0.729 116.386 115.700 -0.071 0.000 2.365 122 S HA -0.194 4.273 4.470 -0.005 0.000 0.225 122 S C 2.055 176.618 174.600 -0.060 0.000 1.039 122 S CA 1.609 59.814 58.200 0.008 0.000 1.033 122 S CB -0.818 62.453 63.200 0.118 0.000 0.887 122 S HN 0.707 nan 8.310 nan 0.000 0.447 123 G N 1.263 110.033 108.800 -0.049 0.000 2.402 123 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.216 123 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.216 123 G C 1.400 176.254 174.900 -0.078 0.000 1.162 123 G CA 0.714 45.788 45.100 -0.045 0.000 0.777 123 G HN 0.451 nan 8.290 nan 0.000 0.539 124 L N -0.058 121.101 121.223 -0.108 0.000 2.046 124 L HA 0.078 4.415 4.340 -0.005 0.000 0.208 124 L C 2.758 179.528 176.870 -0.166 0.000 1.077 124 L CA 1.002 55.778 54.840 -0.106 0.000 0.747 124 L CB -0.147 41.857 42.059 -0.092 0.000 0.896 124 L HN 0.188 nan 8.230 nan 0.000 0.432 125 L N -0.385 120.639 121.223 -0.333 0.000 2.017 125 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 125 L C 2.817 179.390 176.870 -0.496 0.000 1.073 125 L CA 1.192 55.633 54.840 -0.665 0.000 0.745 125 L CB -0.774 40.541 42.059 -1.240 0.000 0.894 125 L HN 0.371 nan 8.230 nan 0.000 0.432 126 A N -0.210 122.482 122.820 -0.212 0.000 1.933 126 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 126 A C 2.263 179.871 177.584 0.039 0.000 1.175 126 A CA 1.680 53.741 52.037 0.039 0.000 0.628 126 A CB -0.550 18.491 19.000 0.067 0.000 0.814 126 A HN 0.409 nan 8.150 nan 0.000 0.444 127 A N -0.079 122.733 122.820 -0.013 0.000 2.251 127 A HA 0.251 4.568 4.320 -0.005 0.000 0.209 127 A C 2.080 179.663 177.584 -0.001 0.000 1.187 127 A CA 1.163 53.200 52.037 0.000 0.000 0.823 127 A CB -0.556 18.438 19.000 -0.011 0.000 0.846 127 A HN 0.813 nan 8.150 nan 0.000 0.486 128 S N -1.514 114.182 115.700 -0.007 0.000 2.470 128 S HA 0.306 4.773 4.470 -0.005 0.000 0.225 128 S C 1.566 176.181 174.600 0.026 0.000 1.006 128 S CA 1.070 59.272 58.200 0.003 0.000 0.934 128 S CB -0.455 62.751 63.200 0.011 0.000 0.778 128 S HN 1.776 nan 8.310 nan 0.000 0.517 129 G N 0.949 109.789 108.800 0.066 0.000 2.153 129 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.252 129 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.252 129 G C -0.105 174.838 174.900 0.072 0.000 0.994 129 G CA 0.605 45.743 45.100 0.064 0.000 0.698 129 G HN 0.560 nan 8.290 nan 0.000 0.521 130 L N -0.576 120.731 121.223 0.141 0.000 2.375 130 L HA 0.706 5.043 4.340 -0.005 0.000 0.268 130 L C 0.647 177.664 176.870 0.246 0.000 1.058 130 L CA -1.406 53.523 54.840 0.148 0.000 0.803 130 L CB 1.338 43.495 42.059 0.164 0.000 1.212 130 L HN 0.118 nan 8.230 nan 0.000 0.451 131 L N 2.980 124.256 121.223 0.089 0.000 2.319 131 L HA 0.446 4.783 4.340 -0.005 0.000 0.280 131 L C -0.663 176.237 176.870 0.050 0.000 1.099 131 L CA 0.363 55.152 54.840 -0.086 0.000 0.828 131 L CB 0.048 41.962 42.059 -0.242 0.000 1.150 131 L HN 0.424 nan 8.230 nan 0.000 0.442 132 F N 1.387 121.285 119.950 -0.086 0.000 2.711 132 F HA 0.818 5.342 4.527 -0.005 0.000 0.313 132 F C -1.057 174.810 175.800 0.111 0.000 1.141 132 F CA -0.771 57.298 58.000 0.114 0.000 0.941 132 F CB 1.394 40.460 39.000 0.110 0.000 1.349 132 F HN 0.268 nan 8.300 nan 0.000 0.464 133 T N 0.369 115.084 114.554 0.268 0.000 2.921 133 T HA 0.286 4.633 4.350 -0.005 0.000 0.297 133 T C -1.864 172.880 174.700 0.072 0.000 1.013 133 T CA -0.489 61.588 62.100 -0.039 0.000 0.990 133 T CB 0.885 69.407 68.868 -0.577 0.000 1.023 133 T HN 0.889 nan 8.240 nan 0.000 0.447 134 H N 3.220 122.295 119.070 0.009 0.000 2.488 134 H HA 0.727 5.280 4.556 -0.005 0.000 0.322 134 H C -1.135 174.112 175.328 -0.134 0.000 1.078 134 H CA -0.896 55.125 56.048 -0.044 0.000 1.260 134 H CB 0.583 30.382 29.762 0.061 0.000 1.425 134 H HN 0.374 nan 8.280 nan 0.000 0.471 135 L N 4.905 126.220 121.223 0.153 0.000 2.371 135 L HA 0.557 4.894 4.340 -0.005 0.000 0.262 135 L C -1.070 175.833 176.870 0.055 0.000 1.006 135 L CA -0.974 53.866 54.840 -0.000 0.000 0.818 135 L CB 2.408 44.428 42.059 -0.065 0.000 1.354 135 L HN 0.378 nan 8.230 nan 0.000 0.415 136 V N 1.437 121.348 119.914 -0.005 0.000 2.971 136 V HA 0.792 4.909 4.120 -0.005 0.000 0.309 136 V C -1.184 174.915 176.094 0.008 0.000 1.130 136 V CA -0.743 61.562 62.300 0.009 0.000 0.964 136 V CB 2.604 34.413 31.823 -0.022 0.000 1.029 136 V HN 0.480 nan 8.190 nan 0.000 0.427 137 V N 4.904 124.827 119.914 0.016 0.000 2.839 137 V HA 0.460 4.577 4.120 -0.005 0.000 0.284 137 V C -1.747 174.355 176.094 0.013 0.000 1.397 137 V CA -0.350 61.958 62.300 0.014 0.000 0.938 137 V CB 1.818 33.654 31.823 0.021 0.000 1.112 137 V HN 0.872 nan 8.190 nan 0.000 0.443 138 L N 6.046 127.274 121.223 0.008 0.000 2.350 138 L HA 0.808 5.145 4.340 -0.005 0.000 0.275 138 L C 0.244 177.110 176.870 -0.007 0.000 1.099 138 L CA 0.954 55.796 54.840 0.005 0.000 0.808 138 L CB 1.797 43.859 42.059 0.005 0.000 1.149 138 L HN 0.794 nan 8.230 nan 0.000 0.442 139 T N 6.212 120.756 114.554 -0.016 0.000 2.809 139 T HA 0.465 4.812 4.350 -0.005 0.000 0.296 139 T C -2.187 172.492 174.700 -0.036 0.000 1.015 139 T CA -0.813 61.267 62.100 -0.034 0.000 0.954 139 T CB 0.917 69.755 68.868 -0.051 0.000 0.950 139 T HN 0.609 nan 8.240 nan 0.000 0.450 155 P HA -0.023 nan 4.420 nan 0.000 0.259 155 P C -0.245 177.107 177.300 0.086 0.000 1.155 155 P CA 0.430 63.576 63.100 0.077 0.000 0.759 155 P CB 0.334 32.059 31.700 0.042 0.000 0.753 156 R N 2.136 122.626 120.500 -0.017 0.000 2.832 156 R HA 0.619 4.956 4.340 -0.005 0.000 0.271 156 R C 0.689 176.924 176.300 -0.108 0.000 0.996 156 R CA -0.401 55.653 56.100 -0.077 0.000 0.977 156 R CB 0.582 30.797 30.300 -0.143 0.000 1.168 156 R HN 0.644 nan 8.270 nan 0.000 0.482 157 G N 0.173 108.904 108.800 -0.115 0.000 2.179 157 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.260 157 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.260 157 G C 0.536 175.364 174.900 -0.121 0.000 0.977 157 G CA 0.339 45.378 45.100 -0.102 0.000 0.641 157 G HN 0.396 nan 8.290 nan 0.000 0.533 158 V N 0.483 120.325 119.914 -0.119 0.000 2.229 158 V HA -0.120 3.997 4.120 -0.005 0.000 0.243 158 V C 2.598 178.673 176.094 -0.032 0.000 1.042 158 V CA 2.854 65.079 62.300 -0.124 0.000 1.000 158 V CB -0.654 31.138 31.823 -0.051 0.000 0.637 158 V HN 0.432 nan 8.190 nan 0.000 0.446 159 E N 0.183 120.378 120.200 -0.008 0.000 2.130 159 E HA -0.269 4.078 4.350 -0.005 0.000 0.196 159 E C 2.190 178.812 176.600 0.036 0.000 0.998 159 E CA 1.422 57.834 56.400 0.021 0.000 0.806 159 E CB -0.442 29.261 29.700 0.005 0.000 0.738 159 E HN 0.621 nan 8.360 nan 0.000 0.459 160 Q N 0.082 119.892 119.800 0.017 0.000 2.084 160 Q HA -0.041 4.296 4.340 -0.005 0.000 0.202 160 Q C 2.098 178.143 176.000 0.075 0.000 0.978 160 Q CA 1.407 57.231 55.803 0.034 0.000 0.844 160 Q CB -0.129 28.619 28.738 0.017 0.000 0.898 160 Q HN 0.213 nan 8.270 nan 0.000 0.426 161 R N 0.151 120.692 120.500 0.069 0.000 2.092 161 R HA -0.033 4.304 4.340 -0.005 0.000 0.231 161 R C 1.735 178.194 176.300 0.265 0.000 1.119 161 R CA 1.170 57.374 56.100 0.172 0.000 0.970 161 R CB -0.285 30.022 30.300 0.013 0.000 0.864 161 R HN 0.303 nan 8.270 nan 0.000 0.440 162 N N 1.054 119.882 118.700 0.213 0.000 2.244 162 N HA -0.161 4.576 4.740 -0.005 0.000 0.183 162 N C 1.563 177.171 175.510 0.163 0.000 1.016 162 N CA 1.078 54.250 53.050 0.203 0.000 0.866 162 N CB -0.058 38.521 38.487 0.153 0.000 0.980 162 N HN 0.234 nan 8.380 nan 0.000 0.430 163 K N 0.860 121.343 120.400 0.138 0.000 2.148 163 K HA 0.058 4.374 4.320 -0.005 0.000 0.204 163 K C 1.868 178.574 176.600 0.176 0.000 1.050 163 K CA 0.956 57.320 56.287 0.128 0.000 0.942 163 K CB -0.002 32.552 32.500 0.090 0.000 0.724 163 K HN 0.069 nan 8.250 nan 0.000 0.446 164 A N 1.042 123.977 122.820 0.191 0.000 1.930 164 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 164 A C 2.029 179.790 177.584 0.294 0.000 1.175 164 A CA 1.130 53.306 52.037 0.231 0.000 0.627 164 A CB -0.523 18.609 19.000 0.220 0.000 0.815 164 A HN 0.301 nan 8.150 nan 0.000 0.443 165 L N -0.560 120.821 121.223 0.263 0.000 2.056 165 L HA -0.176 4.160 4.340 -0.005 0.000 0.207 165 L C 2.066 179.019 176.870 0.139 0.000 1.078 165 L CA 1.363 56.326 54.840 0.206 0.000 0.749 165 L CB -0.674 41.501 42.059 0.194 0.000 0.901 165 L HN 0.308 nan 8.230 nan 0.000 0.433 166 D N -0.699 119.788 120.400 0.145 0.000 2.123 166 D HA -0.247 4.390 4.640 -0.005 0.000 0.196 166 D C 1.750 178.122 176.300 0.120 0.000 0.992 166 D CA 1.191 55.253 54.000 0.104 0.000 0.833 166 D CB -0.205 40.658 40.800 0.106 0.000 0.954 166 D HN 0.428 nan 8.370 nan 0.000 0.455 167 W N 1.432 122.736 121.300 0.006 0.000 2.388 167 W HA -0.055 4.602 4.660 -0.005 0.000 0.294 167 W C 1.937 178.433 176.519 -0.038 0.000 1.212 167 W CA 0.853 58.194 57.345 -0.007 0.000 1.271 167 W CB -0.372 29.090 29.460 0.004 0.000 1.126 167 W HN -0.101 nan 8.180 nan 0.000 0.535 168 L N 0.426 121.632 121.223 -0.029 0.000 2.275 168 L HA -0.056 4.281 4.340 -0.005 0.000 0.215 168 L C 1.894 178.592 176.870 -0.287 0.000 1.119 168 L CA 1.007 55.671 54.840 -0.293 0.000 0.790 168 L CB -0.509 41.473 42.059 -0.129 0.000 0.919 168 L HN -0.144 nan 8.230 nan 0.000 0.443 169 R N -0.207 120.191 120.500 -0.170 0.000 2.426 169 R HA 0.166 4.503 4.340 -0.005 0.000 0.263 169 R C 1.179 177.386 176.300 -0.155 0.000 0.961 169 R CA 0.502 56.520 56.100 -0.136 0.000 1.086 169 R CB 0.257 30.517 30.300 -0.067 0.000 1.186 169 R HN 0.327 nan 8.270 nan 0.000 0.537 170 G N 1.442 110.091 108.800 -0.252 0.000 2.168 170 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.263 170 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.263 170 G C 0.788 175.613 174.900 -0.125 0.000 0.977 170 G CA 0.240 45.205 45.100 -0.225 0.000 0.659 170 G HN 0.388 nan 8.290 nan 0.000 0.533 171 R N 0.552 121.008 120.500 -0.074 0.000 2.325 171 R HA 0.409 4.745 4.340 -0.005 0.000 0.214 171 R C 1.943 178.272 176.300 0.050 0.000 0.961 171 R CA 0.637 56.734 56.100 -0.005 0.000 1.086 171 R CB -0.244 30.066 30.300 0.018 0.000 1.037 171 R HN 1.290 nan 8.270 nan 0.000 0.493 172 G N -0.012 108.824 108.800 0.061 0.000 2.598 172 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.269 172 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.269 172 G C 0.632 175.711 174.900 0.298 0.000 1.289 172 G CA -0.007 45.215 45.100 0.203 0.000 0.926 172 G HN 0.558 nan 8.290 nan 0.000 0.567 173 G N -2.559 106.372 108.800 0.220 0.000 2.192 173 G HA2 0.370 4.327 3.960 -0.005 0.000 0.193 173 G HA3 0.370 4.327 3.960 -0.005 0.000 0.193 173 G C 0.717 175.658 174.900 0.069 0.000 0.999 173 G CA 1.070 46.252 45.100 0.136 0.000 0.659 173 G HN 2.514 nan 8.290 nan 0.000 0.503 174 A N 0.042 122.911 122.820 0.082 0.000 2.351 174 A HA 0.777 5.094 4.320 -0.005 0.000 0.257 174 A C 1.441 178.999 177.584 -0.043 0.000 1.087 174 A CA 0.629 52.636 52.037 -0.050 0.000 0.798 174 A CB 1.128 20.096 19.000 -0.054 0.000 1.033 174 A HN 1.601 nan 8.150 nan 0.000 0.488 175 V N -0.981 118.867 119.914 -0.109 0.000 3.398 175 V HA 0.655 4.772 4.120 -0.005 0.000 0.298 175 V C 0.423 176.450 176.094 -0.112 0.000 1.496 175 V CA 0.542 62.758 62.300 -0.140 0.000 1.044 175 V CB -0.327 31.341 31.823 -0.258 0.000 0.880 175 V HN 1.721 nan 8.190 nan 0.000 0.443 176 G N -1.751 107.035 108.800 -0.023 0.000 2.579 176 G HA2 0.635 4.591 3.960 -0.005 0.000 0.292 176 G HA3 0.635 4.591 3.960 -0.005 0.000 0.292 176 G C 0.023 174.977 174.900 0.090 0.000 1.484 176 G CA 0.250 45.414 45.100 0.106 0.000 0.813 176 G HN 1.546 nan 8.290 nan 0.000 0.515 177 G N 0.135 108.906 108.800 -0.048 0.000 2.562 177 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.250 177 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.250 177 G C -0.112 174.621 174.900 -0.278 0.000 1.269 177 G CA 0.138 44.902 45.100 -0.561 0.000 0.919 177 G HN 1.051 nan 8.290 nan 0.000 0.574 178 E N 1.859 121.900 120.200 -0.265 0.000 2.059 178 E HA 0.411 4.758 4.350 -0.005 0.000 0.262 178 E C 1.579 178.299 176.600 0.201 0.000 1.230 178 E CA 0.796 57.205 56.400 0.014 0.000 0.951 178 E CB 0.336 30.114 29.700 0.130 0.000 1.038 178 E HN 0.913 nan 8.360 nan 0.000 0.425 179 K N 3.016 123.525 120.400 0.182 0.000 2.211 179 K HA -0.073 4.244 4.320 -0.005 0.000 0.203 179 K C 0.550 177.438 176.600 0.480 0.000 1.050 179 K CA 1.004 57.463 56.287 0.286 0.000 0.945 179 K CB -0.263 32.332 32.500 0.158 0.000 0.732 179 K HN 0.314 nan 8.250 nan 0.000 0.451 180 D N 1.540 122.148 120.400 0.348 0.000 2.316 180 D HA 0.190 4.827 4.640 -0.005 0.000 0.245 180 D C -2.352 174.035 176.300 0.145 0.000 1.171 180 D CA -1.569 52.550 54.000 0.199 0.000 0.856 180 D CB 1.531 42.395 40.800 0.106 0.000 1.090 180 D HN 0.286 nan 8.370 nan 0.000 0.476 181 P HA 0.222 nan 4.420 nan 0.000 0.274 181 P C -2.649 174.407 177.300 -0.407 0.000 1.246 181 P CA -1.350 61.118 63.100 -1.052 0.000 0.795 181 P CB -0.239 30.569 31.700 -1.486 0.000 1.006 182 P HA 0.152 nan 4.420 nan 0.000 0.267 182 P C -1.979 175.234 177.300 -0.145 0.000 1.205 182 P CA -0.773 62.261 63.100 -0.111 0.000 0.765 182 P CB -1.001 30.643 31.700 -0.093 0.000 0.828 183 P HA 0.124 nan 4.420 nan 0.000 0.269 183 P C -2.539 174.721 177.300 -0.068 0.000 1.217 183 P CA -1.165 61.894 63.100 -0.068 0.000 0.783 183 P CB -0.636 31.048 31.700 -0.028 0.000 0.898 184 P HA 0.030 nan 4.420 nan 0.000 0.268 184 P C 1.055 178.337 177.300 -0.029 0.000 1.208 184 P CA 1.210 64.277 63.100 -0.056 0.000 0.777 184 P CB -0.181 31.490 31.700 -0.049 0.000 0.875 185 G N 0.502 109.290 108.800 -0.021 0.000 2.168 185 G HA2 -0.247 3.709 3.960 -0.005 0.000 0.263 185 G HA3 -0.247 3.709 3.960 -0.005 0.000 0.263 185 G C 0.384 175.292 174.900 0.014 0.000 0.977 185 G CA 0.363 45.462 45.100 -0.001 0.000 0.659 185 G HN 0.631 nan 8.290 nan 0.000 0.533 186 T N 1.189 115.748 114.554 0.009 0.000 2.919 186 T HA 0.589 4.936 4.350 -0.005 0.000 0.302 186 T C 0.671 175.410 174.700 0.064 0.000 1.031 186 T CA 0.916 63.040 62.100 0.040 0.000 1.127 186 T CB 1.155 70.047 68.868 0.040 0.000 0.952 186 T HN 1.087 nan 8.240 nan 0.000 0.540 187 Q N 0.929 120.786 119.800 0.094 0.000 2.259 187 Q HA 0.670 5.007 4.340 -0.005 0.000 0.249 187 Q C 0.322 176.424 176.000 0.170 0.000 0.914 187 Q CA -0.334 55.538 55.803 0.115 0.000 0.904 187 Q CB 1.338 30.141 28.738 0.109 0.000 1.213 187 Q HN 1.236 nan 8.270 nan 0.000 0.428 188 G N -1.269 107.641 108.800 0.184 0.000 2.316 188 G HA2 0.529 4.486 3.960 -0.005 0.000 0.296 188 G HA3 0.529 4.486 3.960 -0.005 0.000 0.296 188 G C -1.621 173.418 174.900 0.232 0.000 1.399 188 G CA 0.245 45.501 45.100 0.259 0.000 0.833 188 G HN 1.635 nan 8.290 nan 0.000 0.565 189 V N -0.432 119.642 119.914 0.267 0.000 2.789 189 V HA 0.774 4.891 4.120 -0.005 0.000 0.311 189 V C -0.846 175.407 176.094 0.266 0.000 1.073 189 V CA -0.662 61.774 62.300 0.227 0.000 0.921 189 V CB 1.953 33.886 31.823 0.183 0.000 1.009 189 V HN 0.964 nan 8.190 nan 0.000 0.426 190 V N 6.870 126.900 119.914 0.193 0.000 2.398 190 V HA 0.478 4.595 4.120 -0.005 0.000 0.286 190 V C -0.903 175.188 176.094 -0.004 0.000 1.026 190 V CA -0.537 61.810 62.300 0.078 0.000 0.868 190 V CB 1.375 33.169 31.823 -0.048 0.000 0.982 190 V HN 0.849 nan 8.190 nan 0.000 0.443 191 Y N 4.551 124.720 120.300 -0.219 0.000 2.361 191 Y HA 0.622 5.169 4.550 -0.006 0.000 0.337 191 Y C -0.974 174.732 175.900 -0.323 0.000 0.965 191 Y CA -1.040 56.941 58.100 -0.198 0.000 1.091 191 Y CB 1.589 40.057 38.460 0.013 0.000 1.182 191 Y HN 0.571 nan 8.280 nan 0.000 0.450 192 F N 5.590 125.275 119.950 -0.441 0.000 2.334 192 F HA 0.548 5.071 4.527 -0.005 0.000 0.365 192 F C 0.275 175.706 175.800 -0.616 0.000 1.124 192 F CA -0.570 57.220 58.000 -0.351 0.000 1.166 192 F CB 0.814 39.726 39.000 -0.146 0.000 1.355 192 F HN 0.574 nan 8.300 nan 0.000 0.532 193 A N 3.179 125.821 122.820 -0.296 0.000 2.273 193 A HA 0.458 4.775 4.320 -0.005 0.000 0.320 193 A C -0.331 177.348 177.584 0.158 0.000 1.358 193 A CA -0.861 51.101 52.037 -0.124 0.000 0.910 193 A CB 0.018 18.843 19.000 -0.291 0.000 1.159 193 A HN 0.503 nan 8.150 nan 0.000 0.526 194 D N 1.712 122.241 120.400 0.215 0.000 2.400 194 D HA 0.064 4.701 4.640 -0.005 0.000 0.238 194 D C 0.853 177.311 176.300 0.264 0.000 1.157 194 D CA 0.333 54.445 54.000 0.186 0.000 0.889 194 D CB 0.893 41.763 40.800 0.117 0.000 1.199 194 D HN 0.682 nan 8.370 nan 0.000 0.436 195 D N 0.083 120.614 120.400 0.218 0.000 2.378 195 D HA -0.143 4.494 4.640 -0.005 0.000 0.227 195 D C 0.435 176.846 176.300 0.185 0.000 1.012 195 D CA 0.354 54.494 54.000 0.233 0.000 0.905 195 D CB -0.005 40.916 40.800 0.202 0.000 0.895 195 D HN 0.392 nan 8.370 nan 0.000 0.532 196 D N -1.404 119.076 120.400 0.134 0.000 2.469 196 D HA -0.004 4.633 4.640 -0.005 0.000 0.213 196 D C 0.131 176.427 176.300 -0.005 0.000 1.135 196 D CA -0.476 53.559 54.000 0.058 0.000 0.834 196 D CB -0.461 40.351 40.800 0.019 0.000 1.009 196 D HN -0.128 nan 8.370 nan 0.000 0.507 197 N N 0.422 119.112 118.700 -0.016 0.000 2.347 197 N HA 0.236 4.972 4.740 -0.005 0.000 0.253 197 N C -0.329 175.024 175.510 -0.261 0.000 1.274 197 N CA 0.294 53.212 53.050 -0.220 0.000 0.941 197 N CB 0.719 38.947 38.487 -0.432 0.000 1.200 197 N HN -0.076 nan 8.380 nan 0.000 0.514 198 T N 1.290 115.674 114.554 -0.283 0.000 2.779 198 T HA 0.455 4.802 4.350 -0.005 0.000 0.280 198 T C -0.962 173.690 174.700 -0.081 0.000 0.987 198 T CA -0.308 61.751 62.100 -0.069 0.000 0.966 198 T CB 0.068 68.956 68.868 0.032 0.000 0.933 198 T HN 0.201 nan 8.240 nan 0.000 0.442 199 Y N 1.412 121.883 120.300 0.286 0.000 2.350 199 Y HA 0.506 5.052 4.550 -0.006 0.000 0.338 199 Y C 0.845 176.904 175.900 0.264 0.000 0.961 199 Y CA -1.191 57.059 58.100 0.249 0.000 1.100 199 Y CB 1.376 39.973 38.460 0.229 0.000 1.179 199 Y HN 0.656 nan 8.280 nan 0.000 0.454 200 S N 2.230 118.150 115.700 0.367 0.000 2.617 200 S HA 0.377 4.844 4.470 -0.005 0.000 0.269 200 S C 0.916 175.655 174.600 0.232 0.000 1.292 200 S CA -0.811 57.557 58.200 0.281 0.000 1.010 200 S CB 1.366 64.719 63.200 0.256 0.000 0.944 200 S HN 0.822 nan 8.310 nan 0.000 0.536 201 R N 1.040 121.658 120.500 0.196 0.000 2.120 201 R HA -0.082 4.254 4.340 -0.005 0.000 0.234 201 R C 2.113 178.499 176.300 0.143 0.000 1.123 201 R CA 1.851 58.074 56.100 0.205 0.000 0.975 201 R CB -0.390 29.950 30.300 0.068 0.000 0.866 201 R HN 0.788 nan 8.270 nan 0.000 0.446 202 E N 0.742 120.955 120.200 0.022 0.000 2.153 202 E HA -0.206 4.140 4.350 -0.005 0.000 0.194 202 E C 1.862 178.332 176.600 -0.217 0.000 0.988 202 E CA 0.817 57.172 56.400 -0.075 0.000 0.811 202 E CB -0.149 29.505 29.700 -0.076 0.000 0.746 202 E HN 0.134 nan 8.360 nan 0.000 0.466 203 L N 0.513 121.534 121.223 -0.335 0.000 2.013 203 L HA -0.216 4.121 4.340 -0.005 0.000 0.212 203 L C 1.870 178.239 176.870 -0.834 0.000 1.073 203 L CA 1.784 56.185 54.840 -0.730 0.000 0.753 203 L CB -0.495 41.014 42.059 -0.917 0.000 0.890 203 L HN 0.029 nan 8.230 nan 0.000 0.432 204 F N -0.205 119.487 119.950 -0.431 0.000 2.269 204 F HA -0.113 4.411 4.527 -0.005 0.000 0.301 204 F C 2.388 177.944 175.800 -0.406 0.000 1.082 204 F CA 0.942 58.693 58.000 -0.416 0.000 1.360 204 F CB -0.539 38.276 39.000 -0.308 0.000 1.041 204 F HN 0.151 nan 8.300 nan 0.000 0.512 205 E N 0.179 120.246 120.200 -0.221 0.000 2.285 205 E HA -0.092 4.255 4.350 -0.005 0.000 0.194 205 E C 1.989 178.315 176.600 -0.456 0.000 0.997 205 E CA 0.538 56.743 56.400 -0.326 0.000 0.845 205 E CB -0.256 29.323 29.700 -0.202 0.000 0.782 205 E HN 0.427 nan 8.360 nan 0.000 0.491 206 E N 0.570 120.534 120.200 -0.393 0.000 2.112 206 E HA -0.076 4.271 4.350 -0.005 0.000 0.190 206 E C 2.158 178.601 176.600 -0.261 0.000 0.979 206 E CA 0.809 57.025 56.400 -0.308 0.000 0.814 206 E CB -0.195 29.291 29.700 -0.356 0.000 0.762 206 E HN 0.421 nan 8.360 nan 0.000 0.460 207 M N -1.018 118.366 119.600 -0.361 0.000 2.506 207 M HA 0.164 4.641 4.480 -0.005 0.000 0.260 207 M C 1.963 178.210 176.300 -0.089 0.000 1.104 207 M CA 0.876 56.113 55.300 -0.104 0.000 1.112 207 M CB -0.016 32.499 32.600 -0.142 0.000 1.401 207 M HN -0.195 nan 8.290 nan 0.000 0.473 208 R N 0.464 120.762 120.500 -0.337 0.000 2.241 208 R HA -0.075 4.262 4.340 -0.005 0.000 0.224 208 R C 0.824 177.031 176.300 -0.155 0.000 1.101 208 R CA 1.546 57.420 56.100 -0.376 0.000 0.995 208 R CB -0.134 29.732 30.300 -0.723 0.000 0.870 208 R HN 0.685 nan 8.270 nan 0.000 0.463 209 W N -0.059 121.282 121.300 0.068 0.000 3.290 209 W HA 0.127 4.784 4.660 -0.005 0.000 0.287 209 W C 0.179 176.754 176.519 0.094 0.000 1.288 209 W CA -0.867 56.521 57.345 0.071 0.000 1.725 209 W CB 0.366 29.861 29.460 0.059 0.000 1.103 209 W HN -0.180 nan 8.180 nan 0.000 0.670 210 T N 2.144 116.887 114.554 0.314 0.000 2.866 210 T HA -0.057 4.290 4.350 -0.005 0.000 0.293 210 T C 1.246 176.073 174.700 0.213 0.000 1.005 210 T CA 0.371 62.624 62.100 0.256 0.000 1.162 210 T CB 0.828 69.841 68.868 0.243 0.000 0.968 210 T HN 0.183 nan 8.240 nan 0.000 0.530 211 R N 2.628 123.235 120.500 0.178 0.000 2.072 211 R HA 0.170 4.507 4.340 -0.005 0.000 0.214 211 R C 2.249 178.622 176.300 0.121 0.000 1.168 211 R CA 0.695 56.877 56.100 0.136 0.000 1.020 211 R CB -0.318 30.048 30.300 0.110 0.000 0.914 211 R HN 0.676 nan 8.270 nan 0.000 0.449 212 G N 0.732 109.604 108.800 0.120 0.000 2.495 212 G HA2 0.287 4.244 3.960 -0.005 0.000 0.219 212 G HA3 0.287 4.244 3.960 -0.005 0.000 0.219 212 G C -0.364 174.611 174.900 0.125 0.000 1.875 212 G CA -0.016 45.148 45.100 0.107 0.000 0.757 212 G HN 0.031 nan 8.290 nan 0.000 0.682 213 V N 1.419 121.409 119.914 0.125 0.000 2.623 213 V HA 0.573 4.690 4.120 -0.005 0.000 0.304 213 V C -0.472 175.708 176.094 0.143 0.000 1.054 213 V CA -0.702 61.680 62.300 0.137 0.000 0.882 213 V CB 1.606 33.472 31.823 0.072 0.000 1.002 213 V HN 0.723 nan 8.190 nan 0.000 0.424 214 S N 3.838 119.636 115.700 0.163 0.000 2.621 214 S HA 0.952 5.419 4.470 -0.005 0.000 0.302 214 S C -0.489 174.056 174.600 -0.091 0.000 1.093 214 S CA -0.670 57.611 58.200 0.134 0.000 1.017 214 S CB 2.160 65.533 63.200 0.288 0.000 1.077 214 S HN 1.398 nan 8.310 nan 0.000 0.517 215 V N -1.938 117.918 119.914 -0.096 0.000 3.078 215 V HA 1.006 5.122 4.120 -0.005 0.000 0.311 215 V C -1.660 174.368 176.094 -0.110 0.000 1.138 215 V CA -1.075 61.026 62.300 -0.332 0.000 1.007 215 V CB 0.905 32.712 31.823 -0.027 0.000 1.045 215 V HN 1.304 nan 8.190 nan 0.000 0.432 216 W N 1.072 122.459 121.300 0.145 0.000 3.146 216 W HA 0.901 5.558 4.660 -0.004 0.000 0.319 216 W C -3.178 173.382 176.519 0.069 0.000 1.258 216 W CA -1.951 55.429 57.345 0.058 0.000 1.189 216 W CB 0.393 29.842 29.460 -0.019 0.000 1.412 216 W HN 0.564 nan 8.180 nan 0.000 0.567 217 P HA 0.230 nan 4.420 nan 0.000 0.272 217 P C -0.872 176.539 177.300 0.185 0.000 1.223 217 P CA 0.148 63.367 63.100 0.198 0.000 0.784 217 P CB 1.759 33.469 31.700 0.017 0.000 0.923 218 V N 1.649 121.676 119.914 0.189 0.000 2.483 218 V HA 0.505 4.622 4.120 -0.005 0.000 0.297 218 V C 0.853 177.023 176.094 0.128 0.000 1.027 218 V CA -0.559 61.811 62.300 0.116 0.000 0.855 218 V CB 1.597 33.522 31.823 0.169 0.000 0.995 218 V HN 0.802 nan 8.190 nan 0.000 0.424 219 G N 3.098 111.883 108.800 -0.025 0.000 2.537 219 G HA2 0.536 4.493 3.960 -0.005 0.000 0.273 219 G HA3 0.536 4.493 3.960 -0.005 0.000 0.273 219 G C 0.191 175.234 174.900 0.238 0.000 1.189 219 G CA -0.794 44.384 45.100 0.130 0.000 0.881 219 G HN 1.077 nan 8.290 nan 0.000 0.535 220 L N -1.814 119.569 121.223 0.266 0.000 3.762 220 L HA -0.162 4.175 4.340 -0.005 0.000 0.460 220 L C -0.035 176.935 176.870 0.167 0.000 1.255 220 L CA -0.152 54.822 54.840 0.224 0.000 0.783 220 L CB -2.071 40.152 42.059 0.272 0.000 1.600 220 L HN 0.414 nan 8.230 nan 0.000 0.862 221 V N -1.005 118.958 119.914 0.081 0.000 3.049 221 V HA 0.830 4.947 4.120 -0.005 0.000 0.309 221 V C 1.156 177.204 176.094 -0.078 0.000 1.148 221 V CA 0.561 62.815 62.300 -0.075 0.000 0.990 221 V CB 1.992 33.741 31.823 -0.124 0.000 1.039 221 V HN 0.666 nan 8.190 nan 0.000 0.430 222 G N 3.277 111.997 108.800 -0.134 0.000 2.168 222 G HA2 0.017 3.973 3.960 -0.005 0.000 0.257 222 G HA3 0.017 3.973 3.960 -0.005 0.000 0.257 222 G C 1.515 176.368 174.900 -0.079 0.000 0.997 222 G CA 1.109 46.145 45.100 -0.106 0.000 0.708 222 G HN 2.644 nan 8.290 nan 0.000 0.520 223 G N -2.024 106.746 108.800 -0.050 0.000 2.162 223 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.260 223 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.260 223 G C 0.344 175.228 174.900 -0.028 0.000 0.976 223 G CA 0.860 45.943 45.100 -0.030 0.000 0.655 223 G HN 1.385 nan 8.290 nan 0.000 0.533 224 L N -1.456 119.748 121.223 -0.032 0.000 2.313 224 L HA 0.571 4.908 4.340 -0.005 0.000 0.268 224 L C 1.925 178.817 176.870 0.038 0.000 1.010 224 L CA -1.314 53.506 54.840 -0.033 0.000 0.814 224 L CB 0.961 42.948 42.059 -0.119 0.000 1.304 224 L HN -0.032 nan 8.230 nan 0.000 0.441 225 R N 0.709 121.240 120.500 0.051 0.000 2.120 225 R HA -0.035 4.302 4.340 -0.005 0.000 0.234 225 R C -0.600 175.880 176.300 0.300 0.000 1.123 225 R CA 1.396 57.597 56.100 0.168 0.000 0.975 225 R CB -0.054 30.363 30.300 0.195 0.000 0.866 225 R HN 0.527 nan 8.270 nan 0.000 0.446 226 F N -2.263 117.771 119.950 0.139 0.000 2.746 226 F HA 0.413 4.937 4.527 -0.005 0.000 0.311 226 F C -1.896 174.026 175.800 0.205 0.000 1.135 226 F CA -1.354 56.722 58.000 0.126 0.000 0.954 226 F CB 1.156 40.203 39.000 0.079 0.000 1.276 226 F HN -0.315 nan 8.300 nan 0.000 0.440 227 E N 0.960 121.372 120.200 0.354 0.000 2.195 227 E HA 0.732 5.079 4.350 -0.005 0.000 0.271 227 E C -0.656 176.235 176.600 0.485 0.000 0.923 227 E CA -1.334 55.231 56.400 0.274 0.000 0.790 227 E CB 2.325 32.099 29.700 0.123 0.000 1.155 227 E HN 1.101 nan 8.360 nan 0.000 0.402 228 G N 2.458 111.545 108.800 0.478 0.000 2.702 228 G HA2 0.352 4.309 3.960 -0.005 0.000 0.296 228 G HA3 0.352 4.309 3.960 -0.005 0.000 0.296 228 G C -3.100 171.999 174.900 0.332 0.000 1.463 228 G CA -1.023 44.331 45.100 0.423 0.000 0.890 228 G HN 0.174 nan 8.290 nan 0.000 0.534 229 P HA 0.157 nan 4.420 nan 0.000 0.269 229 P C -0.666 176.582 177.300 -0.087 0.000 1.215 229 P CA -0.061 62.984 63.100 -0.092 0.000 0.780 229 P CB 0.567 32.186 31.700 -0.134 0.000 0.898 230 Q N 1.341 121.011 119.800 -0.218 0.000 2.331 230 Q HA 0.328 4.665 4.340 -0.005 0.000 0.257 230 Q C -0.644 175.279 176.000 -0.128 0.000 0.957 230 Q CA -0.474 55.266 55.803 -0.106 0.000 0.923 230 Q CB 1.187 29.874 28.738 -0.085 0.000 1.212 230 Q HN 0.191 nan 8.270 nan 0.000 0.443 231 V N 2.052 121.926 119.914 -0.067 0.000 2.472 231 V HA 0.669 4.785 4.120 -0.005 0.000 0.290 231 V C 0.133 176.204 176.094 -0.038 0.000 1.037 231 V CA -0.465 61.802 62.300 -0.055 0.000 0.908 231 V CB 1.396 33.203 31.823 -0.027 0.000 0.985 231 V HN 0.808 nan 8.190 nan 0.000 0.454 232 Q N 1.648 121.425 119.800 -0.038 0.000 2.295 232 Q HA 0.487 4.824 4.340 -0.005 0.000 0.259 232 Q C -0.145 175.843 176.000 -0.020 0.000 0.966 232 Q CA -0.457 55.330 55.803 -0.026 0.000 0.763 232 Q CB 1.000 29.720 28.738 -0.030 0.000 1.283 232 Q HN 0.873 nan 8.270 nan 0.000 0.445 233 D N 1.350 121.743 120.400 -0.013 0.000 2.981 233 D HA -0.185 4.452 4.640 -0.005 0.000 0.223 233 D C 0.983 177.280 176.300 -0.005 0.000 1.151 233 D CA 2.531 56.526 54.000 -0.008 0.000 0.827 233 D CB -1.303 39.492 40.800 -0.009 0.000 1.101 233 D HN 2.225 nan 8.370 nan 0.000 0.426 234 G N -0.105 108.692 108.800 -0.004 0.000 2.160 234 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.251 234 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.251 234 G C 0.137 175.037 174.900 -0.001 0.000 1.008 234 G CA 0.544 45.646 45.100 0.003 0.000 0.724 234 G HN 0.399 nan 8.290 nan 0.000 0.514 235 R N -0.534 119.956 120.500 -0.017 0.000 2.621 235 R HA 0.485 4.822 4.340 -0.005 0.000 0.292 235 R C -0.139 176.122 176.300 -0.064 0.000 0.969 235 R CA -0.845 55.237 56.100 -0.029 0.000 0.887 235 R CB 2.168 32.452 30.300 -0.027 0.000 1.180 235 R HN 0.108 nan 8.270 nan 0.000 0.450 236 V N 4.035 123.896 119.914 -0.089 0.000 2.403 236 V HA -0.018 4.099 4.120 -0.005 0.000 0.265 236 V C 1.504 177.478 176.094 -0.200 0.000 1.034 236 V CA 0.169 62.356 62.300 -0.188 0.000 1.036 236 V CB 0.701 32.384 31.823 -0.234 0.000 1.032 236 V HN 0.700 nan 8.190 nan 0.000 0.478 237 V N 2.226 122.023 119.914 -0.195 0.000 3.660 237 V HA 0.739 4.856 4.120 -0.005 0.000 0.276 237 V C 0.771 176.765 176.094 -0.167 0.000 1.317 237 V CA 0.878 63.092 62.300 -0.144 0.000 1.097 237 V CB -0.059 31.712 31.823 -0.087 0.000 0.863 237 V HN 0.877 nan 8.190 nan 0.000 0.438 238 G N -0.586 108.033 108.800 -0.302 0.000 2.428 238 G HA2 0.580 4.537 3.960 -0.005 0.000 0.304 238 G HA3 0.580 4.537 3.960 -0.005 0.000 0.304 238 G C -2.077 172.530 174.900 -0.488 0.000 1.303 238 G CA -0.719 44.237 45.100 -0.241 0.000 0.825 238 G HN 0.075 nan 8.290 nan 0.000 0.484 239 F N 0.344 120.299 119.950 0.009 0.000 2.557 239 F HA 0.387 4.911 4.527 -0.006 0.000 0.316 239 F C 0.073 175.904 175.800 0.052 0.000 1.141 239 F CA -0.810 57.208 58.000 0.031 0.000 0.922 239 F CB 2.392 41.386 39.000 -0.009 0.000 1.194 239 F HN 0.543 nan 8.300 nan 0.000 0.443 240 H N 2.957 122.124 119.070 0.162 0.000 3.067 240 H HA 0.329 4.882 4.556 -0.005 0.000 0.265 240 H C -0.927 174.429 175.328 0.045 0.000 1.234 240 H CA 0.629 56.711 56.048 0.057 0.000 1.452 240 H CB 0.585 30.353 29.762 0.009 0.000 1.527 240 H HN 0.702 nan 8.280 nan 0.000 0.486 241 T N 2.383 116.800 114.554 -0.227 0.000 2.843 241 T HA 0.545 4.892 4.350 -0.005 0.000 0.302 241 T C 0.072 174.636 174.700 -0.227 0.000 1.232 241 T CA 0.204 62.169 62.100 -0.225 0.000 1.009 241 T CB 1.498 70.309 68.868 -0.095 0.000 1.254 241 T HN 0.598 nan 8.240 nan 0.000 0.504 242 A N 0.916 123.621 122.820 -0.193 0.000 1.988 242 A HA 0.527 4.843 4.320 -0.005 0.000 0.201 242 A C 1.111 178.633 177.584 -0.103 0.000 1.410 242 A CA 0.545 52.495 52.037 -0.145 0.000 0.832 242 A CB -0.681 18.235 19.000 -0.140 0.000 0.981 242 A HN 1.216 nan 8.150 nan 0.000 0.492 243 W N 3.544 124.782 121.300 -0.104 0.000 2.419 243 W HA 0.525 5.182 4.660 -0.005 0.000 0.312 243 W C 0.487 176.948 176.519 -0.097 0.000 1.323 243 W CA -0.335 56.956 57.345 -0.090 0.000 1.293 243 W CB -1.312 28.091 29.460 -0.094 0.000 1.324 243 W HN 0.827 nan 8.180 nan 0.000 0.512 248 P HA -0.070 nan 4.420 nan 0.000 0.218 248 P C -0.159 176.796 177.300 -0.575 0.000 1.149 248 P CA 1.302 64.252 63.100 -0.251 0.000 0.817 248 P CB 0.289 31.939 31.700 -0.083 0.000 0.785 249 F N 1.534 121.300 119.950 -0.306 0.000 2.564 249 F HA 0.325 4.848 4.527 -0.005 0.000 0.361 249 F C -2.154 173.352 175.800 -0.490 0.000 1.161 249 F CA -2.507 55.227 58.000 -0.443 0.000 1.198 249 F CB 1.414 40.228 39.000 -0.311 0.000 1.424 249 F HN -0.143 nan 8.300 nan 0.000 0.517 250 P HA 0.084 nan 4.420 nan 0.000 0.225 250 P C -0.579 176.548 177.300 -0.289 0.000 1.768 250 P CA 0.275 63.125 63.100 -0.417 0.000 0.943 250 P CB 0.205 31.644 31.700 -0.435 0.000 1.936 251 V N -1.766 118.066 119.914 -0.135 0.000 2.735 251 V HA 0.540 4.657 4.120 -0.005 0.000 0.310 251 V C -0.347 175.817 176.094 0.116 0.000 1.061 251 V CA -1.348 60.974 62.300 0.037 0.000 0.913 251 V CB 2.066 33.971 31.823 0.137 0.000 1.005 251 V HN -0.012 nan 8.190 nan 0.000 0.428 252 D N 2.815 123.288 120.400 0.123 0.000 2.357 252 D HA 0.203 4.840 4.640 -0.005 0.000 0.242 252 D C 1.083 177.505 176.300 0.204 0.000 1.153 252 D CA -0.206 53.870 54.000 0.126 0.000 0.918 252 D CB 1.442 42.295 40.800 0.088 0.000 1.181 252 D HN 0.722 nan 8.370 nan 0.000 0.435 253 M N 3.045 122.741 119.600 0.159 0.000 2.143 253 M HA -0.174 4.303 4.480 -0.005 0.000 0.258 253 M C 1.537 177.754 176.300 -0.139 0.000 1.071 253 M CA 2.235 57.570 55.300 0.058 0.000 1.088 253 M CB -0.602 32.012 32.600 0.022 0.000 1.360 253 M HN 0.508 nan 8.290 nan 0.000 0.404 254 A N -1.298 121.567 122.820 0.074 0.000 2.206 254 A HA 0.324 4.640 4.320 -0.005 0.000 0.211 254 A C 1.902 179.749 177.584 0.438 0.000 1.158 254 A CA 0.854 53.038 52.037 0.245 0.000 0.761 254 A CB -1.164 18.030 19.000 0.325 0.000 0.801 254 A HN 0.601 nan 8.150 nan 0.000 0.473 255 G N -0.456 108.446 108.800 0.170 0.000 3.448 255 G HA2 0.434 4.391 3.960 -0.005 0.000 0.261 255 G HA3 0.434 4.391 3.960 -0.005 0.000 0.261 255 G C 0.004 174.528 174.900 -0.626 0.000 1.173 255 G CA 0.248 45.292 45.100 -0.094 0.000 0.835 255 G HN 0.626 nan 8.290 nan 0.000 0.534 256 F N -2.441 117.284 119.950 -0.375 0.000 2.741 256 F HA 0.844 5.368 4.527 -0.005 0.000 0.313 256 F C -0.778 175.072 175.800 0.083 0.000 1.153 256 F CA -2.028 55.660 58.000 -0.521 0.000 0.931 256 F CB 1.111 40.006 39.000 -0.175 0.000 1.335 256 F HN 0.140 nan 8.300 nan 0.000 0.460 257 A N 0.938 123.998 122.820 0.400 0.000 2.556 257 A HA 0.866 5.182 4.320 -0.005 0.000 0.294 257 A C -2.078 175.778 177.584 0.454 0.000 1.091 257 A CA -0.902 51.447 52.037 0.520 0.000 0.704 257 A CB 1.862 21.189 19.000 0.546 0.000 1.300 257 A HN 1.135 nan 8.150 nan 0.000 0.406 258 V N 0.927 121.063 119.914 0.371 0.000 2.588 258 V HA 0.657 4.774 4.120 -0.005 0.000 0.304 258 V C 0.622 176.837 176.094 0.202 0.000 1.042 258 V CA -0.443 62.022 62.300 0.274 0.000 0.877 258 V CB 1.407 33.405 31.823 0.291 0.000 0.996 258 V HN 1.475 nan 8.190 nan 0.000 0.425 259 A N 3.399 126.320 122.820 0.169 0.000 2.520 259 A HA 0.349 4.666 4.320 -0.005 0.000 0.245 259 A C 1.076 178.728 177.584 0.113 0.000 1.072 259 A CA -0.071 52.054 52.037 0.146 0.000 0.761 259 A CB 0.126 19.204 19.000 0.130 0.000 1.004 259 A HN 0.998 nan 8.150 nan 0.000 0.499 260 L N 4.337 125.623 121.223 0.106 0.000 2.013 260 L HA -0.065 4.271 4.340 -0.005 0.000 0.212 260 L C -0.792 176.095 176.870 0.027 0.000 1.073 260 L CA 2.556 57.426 54.840 0.050 0.000 0.753 260 L CB -1.273 40.808 42.059 0.036 0.000 0.890 260 L HN 0.529 nan 8.230 nan 0.000 0.432 261 P HA -0.159 nan 4.420 nan 0.000 0.218 261 P C 1.899 179.214 177.300 0.025 0.000 1.148 261 P CA 1.066 64.182 63.100 0.028 0.000 0.822 261 P CB -0.081 31.644 31.700 0.041 0.000 0.784 262 L N -1.324 119.923 121.223 0.041 0.000 2.141 262 L HA -0.064 4.273 4.340 -0.005 0.000 0.209 262 L C 1.998 178.883 176.870 0.024 0.000 1.094 262 L CA 1.578 56.440 54.840 0.037 0.000 0.763 262 L CB -1.289 40.803 42.059 0.054 0.000 0.908 262 L HN -0.126 nan 8.230 nan 0.000 0.437 263 L N -1.094 120.146 121.223 0.027 0.000 2.109 263 L HA -0.099 4.237 4.340 -0.005 0.000 0.207 263 L C 2.200 179.063 176.870 -0.012 0.000 1.086 263 L CA 1.640 56.490 54.840 0.016 0.000 0.760 263 L CB -0.434 41.648 42.059 0.038 0.000 0.910 263 L HN 0.246 nan 8.230 nan 0.000 0.437 264 L N -1.054 120.158 121.223 -0.018 0.000 2.109 264 L HA -0.158 4.179 4.340 -0.005 0.000 0.207 264 L C 2.120 178.973 176.870 -0.028 0.000 1.086 264 L CA 1.302 56.121 54.840 -0.034 0.000 0.760 264 L CB -0.654 41.380 42.059 -0.041 0.000 0.910 264 L HN 0.260 nan 8.230 nan 0.000 0.437 265 D N 0.212 120.603 120.400 -0.015 0.000 2.219 265 D HA -0.117 4.520 4.640 -0.005 0.000 0.205 265 D C 0.654 176.943 176.300 -0.018 0.000 0.970 265 D CA 0.959 54.953 54.000 -0.011 0.000 0.851 265 D CB 0.295 41.096 40.800 0.002 0.000 0.943 265 D HN -0.070 nan 8.370 nan 0.000 0.488 266 K N 1.001 121.386 120.400 -0.024 0.000 2.432 266 K HA 0.189 4.506 4.320 -0.005 0.000 0.226 266 K C -1.974 174.581 176.600 -0.075 0.000 1.057 266 K CA -1.683 54.579 56.287 -0.043 0.000 1.034 266 K CB 1.387 33.869 32.500 -0.030 0.000 1.561 266 K HN 0.177 nan 8.250 nan 0.000 0.492 267 P HA -0.128 nan 4.420 nan 0.000 0.225 267 P C 0.184 177.411 177.300 -0.122 0.000 1.148 267 P CA 0.985 64.036 63.100 -0.081 0.000 0.779 267 P CB 0.467 32.130 31.700 -0.061 0.000 0.780 268 N N -0.161 118.427 118.700 -0.187 0.000 2.299 268 N HA 0.086 4.823 4.740 -0.005 0.000 0.187 268 N C 0.683 175.870 175.510 -0.539 0.000 1.099 268 N CA 0.049 52.919 53.050 -0.301 0.000 0.867 268 N CB 0.061 38.367 38.487 -0.302 0.000 0.974 268 N HN 0.083 nan 8.380 nan 0.000 0.477 269 A N 1.748 124.317 122.820 -0.418 0.000 2.476 269 A HA 0.257 4.574 4.320 -0.005 0.000 0.275 269 A C 0.359 177.805 177.584 -0.229 0.000 1.133 269 A CA 0.110 51.935 52.037 -0.353 0.000 0.797 269 A CB -0.322 18.599 19.000 -0.132 0.000 1.081 269 A HN 0.394 nan 8.150 nan 0.000 0.510 270 Q N 1.488 121.165 119.800 -0.203 0.000 2.687 270 Q HA 0.649 4.986 4.340 -0.005 0.000 0.295 270 Q C -1.341 174.546 176.000 -0.189 0.000 0.920 270 Q CA -0.888 54.795 55.803 -0.199 0.000 0.766 270 Q CB 0.600 29.295 28.738 -0.072 0.000 1.467 270 Q HN 0.359 nan 8.270 nan 0.000 0.415 271 F N 1.270 121.205 119.950 -0.025 0.000 2.471 271 F HA 0.213 4.737 4.527 -0.005 0.000 0.353 271 F C 0.623 176.427 175.800 0.006 0.000 1.113 271 F CA 0.131 58.110 58.000 -0.034 0.000 1.262 271 F CB 0.702 39.651 39.000 -0.086 0.000 1.146 271 F HN 0.539 nan 8.300 nan 0.000 0.578 272 D N 1.399 121.925 120.400 0.210 0.000 2.396 272 D HA 0.064 4.701 4.640 -0.005 0.000 0.225 272 D C 0.890 177.274 176.300 0.140 0.000 1.121 272 D CA -0.183 53.901 54.000 0.139 0.000 0.853 272 D CB 1.109 41.971 40.800 0.103 0.000 1.043 272 D HN 0.513 nan 8.370 nan 0.000 0.500 273 S N 1.536 117.307 115.700 0.118 0.000 2.537 273 S HA -0.160 4.307 4.470 -0.005 0.000 0.240 273 S C 1.537 176.246 174.600 0.181 0.000 0.981 273 S CA 1.206 59.473 58.200 0.112 0.000 0.948 273 S CB -0.458 62.771 63.200 0.049 0.000 0.759 273 S HN 0.544 nan 8.310 nan 0.000 0.531 274 T N -1.601 113.046 114.554 0.155 0.000 3.040 274 T HA 0.561 4.908 4.350 -0.005 0.000 0.250 274 T C 0.617 175.395 174.700 0.131 0.000 1.058 274 T CA 0.134 62.349 62.100 0.192 0.000 0.988 274 T CB -0.138 68.791 68.868 0.102 0.000 0.993 274 T HN 0.498 nan 8.240 nan 0.000 0.519 275 A N 4.073 126.950 122.820 0.095 0.000 2.450 275 A HA 0.553 4.870 4.320 -0.005 0.000 0.255 275 A C -1.982 175.588 177.584 -0.024 0.000 1.096 275 A CA -1.465 50.595 52.037 0.037 0.000 0.778 275 A CB -0.003 19.045 19.000 0.081 0.000 1.031 275 A HN 0.369 nan 8.150 nan 0.000 0.494 276 P HA 0.230 nan 4.420 nan 0.000 0.272 276 P C 1.326 178.623 177.300 -0.006 0.000 1.230 276 P CA 0.286 63.317 63.100 -0.114 0.000 0.788 276 P CB 0.444 32.103 31.700 -0.068 0.000 0.949 277 R N 2.430 122.896 120.500 -0.057 0.000 2.196 277 R HA -0.228 4.109 4.340 -0.005 0.000 0.244 277 R C 2.476 178.767 176.300 -0.015 0.000 1.121 277 R CA 2.899 58.981 56.100 -0.030 0.000 0.930 277 R CB -2.701 27.576 30.300 -0.038 0.000 0.890 277 R HN 0.750 nan 8.270 nan 0.000 0.435 278 G N -1.155 107.630 108.800 -0.025 0.000 2.708 278 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.210 278 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.210 278 G C 1.035 175.731 174.900 -0.341 0.000 1.141 278 G CA 0.796 45.793 45.100 -0.170 0.000 0.788 278 G HN 0.844 nan 8.290 nan 0.000 0.531 279 H N -1.078 117.974 119.070 -0.030 0.000 2.784 279 H HA 0.175 4.728 4.556 -0.005 0.000 0.273 279 H C 1.747 177.079 175.328 0.007 0.000 1.112 279 H CA -0.496 55.542 56.048 -0.017 0.000 1.162 279 H CB 0.736 30.483 29.762 -0.026 0.000 1.586 279 H HN 0.241 nan 8.280 nan 0.000 0.548 280 L N 1.718 122.996 121.223 0.092 0.000 2.005 280 L HA -0.099 4.238 4.340 -0.005 0.000 0.207 280 L C 1.858 178.846 176.870 0.196 0.000 1.072 280 L CA 1.840 56.751 54.840 0.119 0.000 0.744 280 L CB -0.184 41.895 42.059 0.033 0.000 0.895 280 L HN -0.018 nan 8.230 nan 0.000 0.433 281 E N -0.479 119.808 120.200 0.145 0.000 2.085 281 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 281 E C 2.285 178.824 176.600 -0.102 0.000 0.994 281 E CA 1.587 58.080 56.400 0.154 0.000 0.801 281 E CB -0.443 29.352 29.700 0.158 0.000 0.743 281 E HN 0.438 nan 8.360 nan 0.000 0.453 282 S N 0.275 115.927 115.700 -0.080 0.000 2.382 282 S HA -0.174 4.293 4.470 -0.005 0.000 0.228 282 S C 2.031 176.528 174.600 -0.172 0.000 1.027 282 S CA 1.184 59.306 58.200 -0.130 0.000 0.991 282 S CB -0.450 62.788 63.200 0.063 0.000 0.823 282 S HN 0.465 nan 8.310 nan 0.000 0.469 283 S N 1.466 117.130 115.700 -0.059 0.000 2.440 283 S HA -0.089 4.378 4.470 -0.005 0.000 0.238 283 S C 1.714 176.216 174.600 -0.163 0.000 1.010 283 S CA 1.114 59.271 58.200 -0.072 0.000 0.972 283 S CB -0.366 62.866 63.200 0.054 0.000 0.774 283 S HN 0.406 nan 8.310 nan 0.000 0.501 284 L N 0.608 121.672 121.223 -0.265 0.000 2.200 284 L HA 0.423 4.760 4.340 -0.005 0.000 0.200 284 L C 2.150 178.778 176.870 -0.403 0.000 1.072 284 L CA 1.044 55.639 54.840 -0.407 0.000 0.787 284 L CB -0.507 41.013 42.059 -0.898 0.000 0.957 284 L HN 0.268 nan 8.230 nan 0.000 0.459 285 L N 0.122 120.963 121.223 -0.637 0.000 2.191 285 L HA -0.142 4.195 4.340 -0.005 0.000 0.212 285 L C 2.624 179.082 176.870 -0.687 0.000 1.103 285 L CA 1.287 55.586 54.840 -0.902 0.000 0.769 285 L CB -0.886 40.097 42.059 -1.793 0.000 0.908 285 L HN 0.534 nan 8.230 nan 0.000 0.438 286 S N -1.750 113.659 115.700 -0.485 0.000 2.442 286 S HA -0.180 4.287 4.470 -0.005 0.000 0.236 286 S C 1.778 176.271 174.600 -0.179 0.000 1.007 286 S CA 0.723 58.813 58.200 -0.185 0.000 0.965 286 S CB -0.495 62.597 63.200 -0.179 0.000 0.773 286 S HN 0.475 nan 8.310 nan 0.000 0.504 287 H N 0.791 119.782 119.070 -0.131 0.000 2.535 287 H HA 0.330 4.883 4.556 -0.005 0.000 0.273 287 H C 1.713 176.994 175.328 -0.079 0.000 0.983 287 H CA 0.938 56.930 56.048 -0.092 0.000 1.238 287 H CB 0.099 29.792 29.762 -0.114 0.000 1.412 287 H HN 0.442 nan 8.280 nan 0.000 0.562 288 L N -0.350 120.871 121.223 -0.002 0.000 2.433 288 L HA 0.137 4.474 4.340 -0.005 0.000 0.200 288 L C 0.678 177.562 176.870 0.024 0.000 1.059 288 L CA 0.157 54.993 54.840 -0.006 0.000 0.835 288 L CB 0.502 42.529 42.059 -0.054 0.000 1.076 288 L HN -0.017 nan 8.230 nan 0.000 0.481 289 V N -5.455 114.486 119.914 0.044 0.000 3.226 289 V HA 0.481 4.598 4.120 -0.005 0.000 0.304 289 V C -1.833 174.403 176.094 0.236 0.000 1.336 289 V CA -1.146 61.225 62.300 0.119 0.000 1.066 289 V CB 2.118 34.014 31.823 0.121 0.000 1.087 289 V HN -0.095 nan 8.190 nan 0.000 0.451 290 D N 2.723 123.222 120.400 0.166 0.000 2.225 290 D HA 0.378 5.015 4.640 -0.005 0.000 0.248 290 D C -1.751 174.594 176.300 0.074 0.000 1.096 290 D CA -1.301 52.767 54.000 0.113 0.000 0.863 290 D CB 2.221 43.049 40.800 0.046 0.000 1.156 290 D HN 0.514 nan 8.370 nan 0.000 0.450 291 P HA -0.216 nan 4.420 nan 0.000 0.221 291 P C 0.731 178.010 177.300 -0.035 0.000 1.141 291 P CA 1.275 64.230 63.100 -0.242 0.000 0.794 291 P CB 0.252 31.578 31.700 -0.624 0.000 0.764 292 K N -1.383 119.000 120.400 -0.028 0.000 2.444 292 K HA 0.067 4.383 4.320 -0.005 0.000 0.193 292 K C 0.909 177.515 176.600 0.010 0.000 1.024 292 K CA 0.731 57.007 56.287 -0.018 0.000 1.077 292 K CB -0.434 32.052 32.500 -0.023 0.000 0.833 292 K HN -0.057 nan 8.250 nan 0.000 0.517 293 D N 0.622 121.047 120.400 0.041 0.000 2.398 293 D HA 0.128 4.764 4.640 -0.005 0.000 0.210 293 D C -0.171 176.176 176.300 0.079 0.000 1.094 293 D CA -0.112 53.922 54.000 0.057 0.000 0.839 293 D CB 0.223 41.062 40.800 0.066 0.000 0.963 293 D HN 0.176 nan 8.370 nan 0.000 0.506 294 L N 1.513 122.792 121.223 0.092 0.000 2.455 294 L HA 0.077 4.414 4.340 -0.005 0.000 0.272 294 L C 0.621 177.541 176.870 0.085 0.000 1.174 294 L CA 0.302 55.210 54.840 0.113 0.000 0.869 294 L CB 0.435 42.583 42.059 0.148 0.000 1.130 294 L HN -0.247 nan 8.230 nan 0.000 0.474 295 E N 5.497 125.760 120.200 0.105 0.000 2.044 295 E HA 0.195 4.542 4.350 -0.005 0.000 0.282 295 E C -2.234 174.443 176.600 0.127 0.000 1.031 295 E CA -1.814 54.653 56.400 0.112 0.000 0.824 295 E CB 0.545 30.330 29.700 0.142 0.000 1.076 295 E HN 0.322 nan 8.360 nan 0.000 0.395 296 P HA 0.104 nan 4.420 nan 0.000 0.276 296 P C -0.514 176.885 177.300 0.166 0.000 1.235 296 P CA -0.246 62.923 63.100 0.115 0.000 0.772 296 P CB 1.200 32.935 31.700 0.058 0.000 0.871 297 R N 2.358 123.006 120.500 0.245 0.000 3.173 297 R HA 0.654 4.991 4.340 -0.005 0.000 0.225 297 R C 0.104 176.509 176.300 0.176 0.000 1.587 297 R CA -0.874 55.375 56.100 0.248 0.000 1.033 297 R CB -0.572 29.956 30.300 0.381 0.000 1.804 297 R HN 0.523 nan 8.270 nan 0.000 0.526 298 A N 0.163 123.038 122.820 0.091 0.000 2.519 298 A HA -0.042 4.275 4.320 -0.005 0.000 0.297 298 A C 0.643 178.234 177.584 0.013 0.000 1.472 298 A CA 1.340 53.383 52.037 0.010 0.000 0.739 298 A CB -2.039 16.969 19.000 0.013 0.000 1.096 298 A HN 1.773 nan 8.150 nan 0.000 0.414 299 A N 0.130 122.964 122.820 0.023 0.000 2.610 299 A HA -0.068 4.249 4.320 -0.005 0.000 0.299 299 A C 0.989 178.584 177.584 0.019 0.000 1.487 299 A CA 1.360 53.408 52.037 0.017 0.000 0.743 299 A CB -2.001 16.997 19.000 -0.004 0.000 1.070 299 A HN 2.330 nan 8.150 nan 0.000 0.439 300 N N -2.688 116.035 118.700 0.040 0.000 2.740 300 N HA -0.229 4.508 4.740 -0.005 0.000 0.248 300 N C 0.463 175.990 175.510 0.028 0.000 1.062 300 N CA 1.378 54.449 53.050 0.035 0.000 0.704 300 N CB -2.191 36.307 38.487 0.019 0.000 0.968 300 N HN 1.780 nan 8.380 nan 0.000 0.547 301 C N -1.785 117.542 119.300 0.045 0.000 4.350 301 C HA -0.157 4.300 4.460 -0.005 0.000 0.302 301 C C 1.643 176.617 174.990 -0.027 0.000 1.390 301 C CA 1.193 60.233 59.018 0.036 0.000 2.016 301 C CB -2.843 24.933 27.740 0.058 0.000 1.271 301 C HN 0.763 nan 8.230 nan 0.000 0.760 302 T N -3.716 110.807 114.554 -0.052 0.000 3.085 302 T HA 0.334 4.680 4.350 -0.005 0.000 0.264 302 T C 0.224 174.837 174.700 -0.145 0.000 1.019 302 T CA -0.062 61.984 62.100 -0.090 0.000 0.910 302 T CB 0.415 69.255 68.868 -0.047 0.000 1.059 302 T HN 0.707 nan 8.240 nan 0.000 0.542 303 R N 0.330 120.735 120.500 -0.159 0.000 2.621 303 R HA 0.659 4.996 4.340 -0.005 0.000 0.284 303 R C -1.694 174.450 176.300 -0.261 0.000 0.998 303 R CA -0.823 55.166 56.100 -0.185 0.000 0.895 303 R CB 2.726 32.954 30.300 -0.120 0.000 1.195 303 R HN 0.028 nan 8.270 nan 0.000 0.450 304 V N 4.921 124.636 119.914 -0.332 0.000 2.348 304 V HA 0.218 4.334 4.120 -0.005 0.000 0.270 304 V C 0.583 176.295 176.094 -0.638 0.000 1.037 304 V CA -0.133 61.878 62.300 -0.483 0.000 0.872 304 V CB 1.128 32.641 31.823 -0.517 0.000 1.002 304 V HN 0.682 nan 8.190 nan 0.000 0.464 305 L N 5.512 126.337 121.223 -0.664 0.000 2.906 305 L HA 0.478 4.814 4.340 -0.005 0.000 0.255 305 L C -0.048 176.378 176.870 -0.739 0.000 1.166 305 L CA 0.257 54.716 54.840 -0.635 0.000 0.977 305 L CB 1.161 42.964 42.059 -0.427 0.000 1.313 305 L HN 0.488 nan 8.230 nan 0.000 0.549 306 V N -0.583 118.737 119.914 -0.989 0.000 2.891 306 V HA 0.494 4.611 4.120 -0.005 0.000 0.304 306 V C -1.884 173.873 176.094 -0.560 0.000 1.171 306 V CA -0.294 61.708 62.300 -0.498 0.000 0.943 306 V CB 2.546 34.288 31.823 -0.134 0.000 1.037 306 V HN 0.160 nan 8.190 nan 0.000 0.427 307 W N 4.777 126.022 121.300 -0.092 0.000 2.702 307 W HA 0.425 5.083 4.660 -0.004 0.000 0.331 307 W C -0.132 176.367 176.519 -0.034 0.000 1.049 307 W CA -0.734 56.601 57.345 -0.017 0.000 1.230 307 W CB 1.640 31.089 29.460 -0.019 0.000 1.408 307 W HN 0.718 nan 8.180 nan 0.000 0.492 308 H N 2.905 122.074 119.070 0.165 0.000 2.768 308 H HA 0.084 4.637 4.556 -0.005 0.000 0.219 308 H C 0.257 175.645 175.328 0.099 0.000 1.898 308 H CA 0.400 56.505 56.048 0.095 0.000 1.313 308 H CB -0.091 29.723 29.762 0.086 0.000 1.701 308 H HN 0.247 nan 8.280 nan 0.000 0.534 309 T N 0.326 114.892 114.554 0.020 0.000 2.898 309 T HA 0.418 4.764 4.350 -0.005 0.000 0.301 309 T C 0.421 175.075 174.700 -0.078 0.000 1.049 309 T CA -0.698 61.406 62.100 0.008 0.000 1.095 309 T CB 1.747 70.614 68.868 -0.003 0.000 0.976 309 T HN 0.476 nan 8.240 nan 0.000 0.539 310 R N 0.426 120.915 120.500 -0.018 0.000 2.744 310 R HA 0.538 4.875 4.340 -0.005 0.000 0.279 310 R C -0.767 175.537 176.300 0.007 0.000 0.977 310 R CA -0.818 55.273 56.100 -0.015 0.000 0.906 310 R CB 2.310 32.623 30.300 0.023 0.000 1.197 310 R HN 0.668 nan 8.270 nan 0.000 0.463 311 T N 1.976 116.537 114.554 0.011 0.000 2.767 311 T HA 0.166 4.512 4.350 -0.005 0.000 0.284 311 T C -0.235 174.476 174.700 0.017 0.000 0.973 311 T CA -0.629 61.478 62.100 0.010 0.000 0.996 311 T CB 1.053 69.924 68.868 0.006 0.000 0.927 311 T HN 0.372 nan 8.240 nan 0.000 0.456 312 E N 2.086 122.294 120.200 0.013 0.000 2.437 312 E HA 0.023 4.370 4.350 -0.005 0.000 0.263 312 E C 0.200 176.807 176.600 0.012 0.000 1.030 312 E CA 0.055 56.465 56.400 0.015 0.000 0.934 312 E CB 0.732 30.439 29.700 0.010 0.000 0.943 312 E HN 0.379 nan 8.360 nan 0.000 0.444 313 K N 3.897 124.307 120.400 0.017 0.000 2.312 313 K HA 0.173 4.490 4.320 -0.005 0.000 0.287 313 K C -2.334 174.271 176.600 0.007 0.000 1.062 313 K CA -1.594 54.701 56.287 0.014 0.000 0.934 313 K CB 0.456 32.969 32.500 0.022 0.000 1.027 313 K HN 0.127 nan 8.250 nan 0.000 0.478 314 P HA 0.035 nan 4.420 nan 0.000 0.268 314 P C -1.055 176.245 177.300 0.000 0.000 1.205 314 P CA -0.225 62.874 63.100 -0.002 0.000 0.771 314 P CB 0.490 32.185 31.700 -0.008 0.000 0.858 315 K N 2.978 123.379 120.400 0.001 0.000 2.298 315 K HA 0.242 4.559 4.320 -0.005 0.000 0.280 315 K C 0.444 177.044 176.600 -0.000 0.000 1.032 315 K CA 0.082 56.370 56.287 0.002 0.000 0.958 315 K CB 0.695 33.196 32.500 0.002 0.000 0.978 315 K HN 0.442 nan 8.250 nan 0.000 0.472 316 M N 2.616 122.217 119.600 0.001 0.000 2.596 316 M HA 0.039 4.516 4.480 -0.005 0.000 0.364 316 M C 1.553 177.853 176.300 -0.000 0.000 1.158 316 M CA -0.089 55.211 55.300 -0.001 0.000 0.940 316 M CB -0.231 32.368 32.600 -0.001 0.000 1.388 316 M HN 0.619 nan 8.290 nan 0.000 0.522 317 K N 0.613 121.013 120.400 0.001 0.000 2.044 317 K HA -0.200 4.117 4.320 -0.005 0.000 0.210 317 K C 1.791 178.391 176.600 0.000 0.000 1.049 317 K CA 1.923 58.211 56.287 0.001 0.000 0.927 317 K CB -0.836 31.665 32.500 0.001 0.000 0.713 317 K HN 0.341 nan 8.250 nan 0.000 0.443 318 Q N -0.240 119.559 119.800 -0.001 0.000 2.084 318 Q HA -0.111 4.225 4.340 -0.005 0.000 0.202 318 Q C 2.236 178.235 176.000 -0.002 0.000 0.978 318 Q CA 1.909 57.711 55.803 -0.001 0.000 0.844 318 Q CB -0.233 28.504 28.738 -0.002 0.000 0.898 318 Q HN 0.788 nan 8.270 nan 0.000 0.426 319 E N 0.822 121.021 120.200 -0.002 0.000 2.085 319 E HA -0.206 4.141 4.350 -0.005 0.000 0.194 319 E C 1.514 178.113 176.600 -0.002 0.000 0.994 319 E CA 1.569 57.967 56.400 -0.003 0.000 0.801 319 E CB -0.022 29.676 29.700 -0.004 0.000 0.743 319 E HN 0.452 nan 8.360 nan 0.000 0.453 320 E N -0.193 120.007 120.200 -0.001 0.000 2.110 320 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 320 E C 2.266 178.866 176.600 -0.000 0.000 0.988 320 E CA 1.273 57.673 56.400 -0.000 0.000 0.804 320 E CB -0.099 29.602 29.700 0.001 0.000 0.745 320 E HN 0.392 nan 8.360 nan 0.000 0.458 321 Q N 0.390 120.190 119.800 -0.000 0.000 2.016 321 Q HA -0.105 4.232 4.340 -0.005 0.000 0.200 321 Q C 2.317 178.316 176.000 -0.001 0.000 0.978 321 Q CA 1.041 56.844 55.803 -0.000 0.000 0.833 321 Q CB -0.059 28.679 28.738 -0.000 0.000 0.895 321 Q HN 0.288 nan 8.270 nan 0.000 0.427 322 L N 0.681 121.903 121.223 -0.001 0.000 2.191 322 L HA -0.211 4.126 4.340 -0.005 0.000 0.212 322 L C 2.457 179.326 176.870 -0.002 0.000 1.103 322 L CA 0.715 55.554 54.840 -0.002 0.000 0.769 322 L CB -0.398 41.660 42.059 -0.002 0.000 0.908 322 L HN 0.336 nan 8.230 nan 0.000 0.438 323 Q N 0.103 119.902 119.800 -0.001 0.000 2.079 323 Q HA -0.164 4.173 4.340 -0.005 0.000 0.200 323 Q C 2.319 178.319 176.000 -0.001 0.000 0.974 323 Q CA 1.359 57.161 55.803 -0.001 0.000 0.840 323 Q CB -0.166 28.572 28.738 -0.001 0.000 0.898 323 Q HN 0.509 nan 8.270 nan 0.000 0.430 324 R N 0.659 121.159 120.500 -0.000 0.000 2.091 324 R HA -0.136 4.200 4.340 -0.005 0.000 0.238 324 R C 2.047 178.347 176.300 -0.000 0.000 1.136 324 R CA 1.232 57.332 56.100 -0.000 0.000 0.959 324 R CB -0.157 30.143 30.300 0.000 0.000 0.856 324 R HN 0.377 nan 8.270 nan 0.000 0.437 325 Q N -0.312 119.488 119.800 -0.001 0.000 2.515 325 Q HA 0.046 4.383 4.340 -0.005 0.000 0.214 325 Q C 0.717 176.717 176.000 -0.001 0.000 0.971 325 Q CA 0.523 56.325 55.803 -0.001 0.000 0.952 325 Q CB 0.474 29.212 28.738 -0.001 0.000 0.999 325 Q HN 0.587 nan 8.270 nan 0.000 0.524 326 G N 2.478 111.278 108.800 -0.001 0.000 2.168 326 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.257 326 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.257 326 G C 0.226 175.125 174.900 -0.002 0.000 0.997 326 G CA 0.544 45.644 45.100 -0.001 0.000 0.708 326 G HN 0.509 nan 8.290 nan 0.000 0.520 327 R N -0.592 119.907 120.500 -0.002 0.000 2.718 327 R HA 0.537 4.873 4.340 -0.005 0.000 0.307 327 R C 0.630 176.928 176.300 -0.003 0.000 1.244 327 R CA -0.263 55.836 56.100 -0.002 0.000 1.348 327 R CB 0.206 30.505 30.300 -0.002 0.000 1.304 327 R HN 0.500 nan 8.270 nan 0.000 0.663 328 G N 0.536 109.334 108.800 -0.003 0.000 2.599 328 G HA2 0.163 4.119 3.960 -0.005 0.000 0.264 328 G HA3 0.163 4.119 3.960 -0.005 0.000 0.264 328 G C -0.324 174.573 174.900 -0.004 0.000 1.200 328 G CA -0.607 44.491 45.100 -0.004 0.000 0.896 328 G HN 0.300 nan 8.290 nan 0.000 0.536 329 S N 0.606 116.303 115.700 -0.005 0.000 2.596 329 S HA -0.009 4.458 4.470 -0.005 0.000 0.298 329 S C 0.523 175.119 174.600 -0.006 0.000 1.255 329 S CA -0.085 58.111 58.200 -0.006 0.000 1.083 329 S CB 0.495 63.690 63.200 -0.008 0.000 0.837 329 S HN 0.662 nan 8.310 nan 0.000 0.499 330 D N 4.562 124.959 120.400 -0.006 0.000 2.819 330 D HA -0.066 4.571 4.640 -0.005 0.000 0.236 330 D C -0.881 175.414 176.300 -0.007 0.000 1.181 330 D CA -1.234 52.763 54.000 -0.006 0.000 0.855 330 D CB 0.724 41.520 40.800 -0.006 0.000 1.146 330 D HN 0.252 nan 8.370 nan 0.000 0.540 331 P HA -0.087 nan 4.420 nan 0.000 0.228 331 P C 0.659 177.955 177.300 -0.008 0.000 1.151 331 P CA 0.537 63.633 63.100 -0.007 0.000 0.770 331 P CB 0.226 31.922 31.700 -0.006 0.000 0.786 332 A N -0.476 122.340 122.820 -0.007 0.000 2.218 332 A HA 0.150 4.467 4.320 -0.005 0.000 0.209 332 A C 1.261 178.841 177.584 -0.008 0.000 1.168 332 A CA 0.014 52.047 52.037 -0.007 0.000 0.804 332 A CB -0.563 18.433 19.000 -0.005 0.000 0.834 332 A HN 0.155 nan 8.150 nan 0.000 0.482 333 I N 1.180 121.745 120.570 -0.009 0.000 2.306 333 I HA 0.122 4.289 4.170 -0.005 0.000 0.288 333 I C 0.167 176.277 176.117 -0.013 0.000 1.036 333 I CA -0.295 60.999 61.300 -0.010 0.000 1.221 333 I CB 1.109 39.104 38.000 -0.009 0.000 1.385 333 I HN 0.284 nan 8.210 nan 0.000 0.472 334 E N 5.568 125.759 120.200 -0.014 0.000 2.376 334 E HA 0.265 4.612 4.350 -0.005 0.000 0.266 334 E C -0.976 175.612 176.600 -0.020 0.000 1.009 334 E CA -0.119 56.270 56.400 -0.018 0.000 0.902 334 E CB 0.974 30.663 29.700 -0.019 0.000 0.972 334 E HN 0.346 nan 8.360 nan 0.000 0.439 335 V N 0.000 119.900 119.914 -0.023 0.000 2.409 335 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 335 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 335 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556