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 3i9w_1_A DATA FIRST_RESID 37 DATA SEQUENCE PTMNMARQLS EASAWELFAA QNLTSADNEK MWQAQGRMLT AQSLKINALL DATA SEQUENCE QALREQGFDT TAIEQQEQEI SRSLRQQGEL VGQRLQLRQQ QQQLSQQIVA DATA SEQUENCE AADEIARLAQ GQANNATTSA GATQAGIYDL IEQDQRQAAE SALDRLIDID DATA SEQUENCE LEYVNQMNEL RLSALRVQQM VMNLGLEQIQ KNAPTLEKQL NNAVKILQRR DATA SEQUENCE QIRIEDPGVR AQVATTLTTV SQYSDLLALY QQDSEISNHL QTLAQNNIAQ DATA SEQUENCE FAQFSSEVSQ LVDTIELRNQ 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.327 177.300 0.045 0.000 1.155 37 P CA 0.000 63.122 63.100 0.036 0.000 0.800 37 P CB 0.000 31.720 31.700 0.034 0.000 0.726 38 T N -3.578 111.017 114.554 0.069 0.000 3.085 38 T HA -0.015 4.334 4.350 -0.002 0.000 0.263 38 T C 1.571 176.297 174.700 0.043 0.000 1.127 38 T CA 0.511 62.663 62.100 0.087 0.000 1.103 38 T CB -0.209 68.777 68.868 0.197 0.000 0.921 38 T HN 0.167 nan 8.240 nan 0.000 0.510 39 M N 2.534 122.156 119.600 0.037 0.000 2.132 39 M HA 0.007 4.486 4.480 -0.002 0.000 0.263 39 M C 1.907 178.206 176.300 -0.001 0.000 1.065 39 M CA 1.067 56.374 55.300 0.012 0.000 1.122 39 M CB -1.160 31.451 32.600 0.018 0.000 1.365 39 M HN 0.355 nan 8.290 nan 0.000 0.411 40 N N 0.267 118.972 118.700 0.009 0.000 2.430 40 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 40 N C 1.625 177.136 175.510 0.001 0.000 1.032 40 N CA 1.198 54.252 53.050 0.007 0.000 0.893 40 N CB -0.282 38.212 38.487 0.012 0.000 0.957 40 N HN 0.505 nan 8.380 nan 0.000 0.442 41 M N 0.477 120.073 119.600 -0.006 0.000 2.160 41 M HA 0.028 4.507 4.480 -0.002 0.000 0.264 41 M C 2.460 178.736 176.300 -0.039 0.000 1.073 41 M CA 0.987 56.276 55.300 -0.018 0.000 1.142 41 M CB -0.410 32.176 32.600 -0.024 0.000 1.358 41 M HN 0.073 nan 8.290 nan 0.000 0.422 42 A N 0.674 123.453 122.820 -0.068 0.000 1.948 42 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 42 A C 2.260 179.819 177.584 -0.042 0.000 1.177 42 A CA 1.943 53.930 52.037 -0.084 0.000 0.636 42 A CB -0.878 18.062 19.000 -0.100 0.000 0.815 42 A HN 0.462 nan 8.150 nan 0.000 0.449 43 R N -0.562 119.926 120.500 -0.021 0.000 2.081 43 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 43 R C 2.318 178.629 176.300 0.019 0.000 1.131 43 R CA 1.846 57.945 56.100 -0.001 0.000 0.960 43 R CB -0.277 30.026 30.300 0.006 0.000 0.856 43 R HN 0.729 nan 8.270 nan 0.000 0.436 44 Q N 0.123 119.936 119.800 0.021 0.000 2.123 44 Q HA -0.143 4.196 4.340 -0.002 0.000 0.199 44 Q C 2.089 178.121 176.000 0.053 0.000 0.966 44 Q CA 1.002 56.831 55.803 0.043 0.000 0.845 44 Q CB -0.077 28.680 28.738 0.031 0.000 0.907 44 Q HN 0.212 nan 8.270 nan 0.000 0.439 45 L N 0.373 121.609 121.223 0.022 0.000 2.046 45 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 45 L C 2.077 178.970 176.870 0.038 0.000 1.077 45 L CA 1.821 56.675 54.840 0.023 0.000 0.747 45 L CB -0.606 41.433 42.059 -0.032 0.000 0.896 45 L HN -0.009 nan 8.230 nan 0.000 0.432 46 S N -0.667 115.040 115.700 0.013 0.000 2.368 46 S HA -0.216 4.253 4.470 -0.002 0.000 0.225 46 S C 1.889 176.522 174.600 0.055 0.000 1.030 46 S CA 1.420 59.626 58.200 0.010 0.000 0.999 46 S CB -0.269 62.922 63.200 -0.014 0.000 0.844 46 S HN 0.558 nan 8.310 nan 0.000 0.459 47 E N 0.939 121.192 120.200 0.088 0.000 2.077 47 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 47 E C 2.154 178.930 176.600 0.294 0.000 0.989 47 E CA 0.968 57.474 56.400 0.176 0.000 0.800 47 E CB -0.208 29.608 29.700 0.194 0.000 0.746 47 E HN 0.479 nan 8.360 nan 0.000 0.452 48 A N 0.234 123.190 122.820 0.226 0.000 1.902 48 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 48 A C 2.318 180.064 177.584 0.270 0.000 1.181 48 A CA 1.784 53.968 52.037 0.245 0.000 0.623 48 A CB -0.466 18.634 19.000 0.167 0.000 0.818 48 A HN 0.238 nan 8.150 nan 0.000 0.443 49 S N -0.054 115.791 115.700 0.243 0.000 2.402 49 S HA 0.010 4.479 4.470 -0.002 0.000 0.229 49 S C 2.232 176.960 174.600 0.213 0.000 1.021 49 S CA 1.048 59.435 58.200 0.311 0.000 0.974 49 S CB -0.377 63.002 63.200 0.299 0.000 0.800 49 S HN 0.782 nan 8.310 nan 0.000 0.484 50 A N 0.385 123.262 122.820 0.096 0.000 1.930 50 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 50 A C 1.788 179.300 177.584 -0.120 0.000 1.175 50 A CA 0.935 52.918 52.037 -0.090 0.000 0.627 50 A CB -0.842 18.003 19.000 -0.257 0.000 0.815 50 A HN 0.669 nan 8.150 nan 0.000 0.443 51 W N -0.333 121.034 121.300 0.112 0.000 2.476 51 W HA 0.081 4.740 4.660 -0.002 0.000 0.281 51 W C 2.254 178.872 176.519 0.166 0.000 1.230 51 W CA 0.919 58.365 57.345 0.169 0.000 1.287 51 W CB 0.051 29.581 29.460 0.117 0.000 1.108 51 W HN 0.506 nan 8.180 nan 0.000 0.567 52 E N 0.493 120.888 120.200 0.324 0.000 2.017 52 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 52 E C 2.003 178.700 176.600 0.162 0.000 0.997 52 E CA 1.452 57.977 56.400 0.209 0.000 0.804 52 E CB -0.341 29.457 29.700 0.163 0.000 0.757 52 E HN 0.003 nan 8.360 nan 0.000 0.448 53 L N 0.237 121.549 121.223 0.148 0.000 2.187 53 L HA -0.118 4.221 4.340 -0.002 0.000 0.213 53 L C 2.128 179.002 176.870 0.007 0.000 1.100 53 L CA 1.504 56.347 54.840 0.005 0.000 0.765 53 L CB -0.691 41.353 42.059 -0.024 0.000 0.904 53 L HN 0.266 nan 8.230 nan 0.000 0.437 54 F N -0.438 119.463 119.950 -0.081 0.000 2.234 54 F HA -0.123 4.403 4.527 -0.002 0.000 0.296 54 F C 2.331 178.131 175.800 -0.000 0.000 1.089 54 F CA 0.831 58.778 58.000 -0.089 0.000 1.343 54 F CB 0.109 39.009 39.000 -0.167 0.000 1.040 54 F HN 0.043 nan 8.300 nan 0.000 0.498 55 A N 0.336 123.170 122.820 0.024 0.000 1.897 55 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 55 A C 2.288 179.816 177.584 -0.093 0.000 1.181 55 A CA 1.360 53.353 52.037 -0.073 0.000 0.620 55 A CB -1.373 17.652 19.000 0.042 0.000 0.821 55 A HN 0.437 nan 8.150 nan 0.000 0.443 56 A N -1.265 121.540 122.820 -0.025 0.000 1.933 56 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 56 A C 2.190 179.740 177.584 -0.056 0.000 1.175 56 A CA 1.786 53.827 52.037 0.006 0.000 0.628 56 A CB -0.460 18.621 19.000 0.135 0.000 0.814 56 A HN 0.491 nan 8.150 nan 0.000 0.444 57 Q N 0.330 120.051 119.800 -0.132 0.000 2.016 57 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 57 Q C 1.770 177.680 176.000 -0.150 0.000 0.978 57 Q CA 1.761 57.475 55.803 -0.148 0.000 0.833 57 Q CB -0.425 28.235 28.738 -0.130 0.000 0.895 57 Q HN 0.710 nan 8.270 nan 0.000 0.427 58 N N 0.679 119.224 118.700 -0.259 0.000 2.188 58 N HA -0.149 4.590 4.740 -0.002 0.000 0.184 58 N C 1.910 177.356 175.510 -0.107 0.000 1.018 58 N CA 0.701 53.613 53.050 -0.230 0.000 0.858 58 N CB -0.279 37.983 38.487 -0.376 0.000 0.989 58 N HN 0.157 nan 8.380 nan 0.000 0.426 59 L N 1.811 122.979 121.223 -0.091 0.000 1.989 59 L HA -0.163 4.176 4.340 -0.002 0.000 0.211 59 L C 2.353 179.248 176.870 0.042 0.000 1.071 59 L CA 2.033 56.856 54.840 -0.029 0.000 0.749 59 L CB -1.500 40.524 42.059 -0.057 0.000 0.890 59 L HN 0.272 nan 8.230 nan 0.000 0.431 60 T N -3.674 110.895 114.554 0.026 0.000 2.897 60 T HA -0.105 4.244 4.350 -0.002 0.000 0.271 60 T C 1.674 176.399 174.700 0.043 0.000 1.084 60 T CA 1.372 63.502 62.100 0.049 0.000 1.123 60 T CB -0.640 68.255 68.868 0.045 0.000 0.865 60 T HN 0.434 nan 8.240 nan 0.000 0.496 61 S N 1.793 117.507 115.700 0.022 0.000 2.288 61 S HA 0.530 4.999 4.470 -0.002 0.000 0.191 61 S C 1.079 175.705 174.600 0.043 0.000 1.028 61 S CA 0.083 58.295 58.200 0.020 0.000 1.030 61 S CB -0.968 62.230 63.200 -0.003 0.000 0.932 61 S HN 1.303 nan 8.310 nan 0.000 0.463 62 A N 1.965 124.813 122.820 0.046 0.000 1.442 62 A HA -0.159 4.160 4.320 -0.002 0.000 0.185 62 A C 0.501 178.116 177.584 0.051 0.000 1.221 62 A CA 0.752 52.838 52.037 0.082 0.000 0.594 62 A CB -1.144 17.969 19.000 0.189 0.000 1.144 62 A HN 0.601 nan 8.150 nan 0.000 0.160 63 D N 1.387 121.808 120.400 0.036 0.000 2.269 63 D HA -0.024 4.615 4.640 -0.002 0.000 0.220 63 D C 0.942 177.247 176.300 0.008 0.000 0.962 63 D CA 1.143 55.153 54.000 0.016 0.000 0.884 63 D CB 0.024 40.833 40.800 0.015 0.000 1.023 63 D HN 0.908 nan 8.370 nan 0.000 0.484 64 N N 0.891 119.607 118.700 0.027 0.000 2.518 64 N HA 0.075 4.814 4.740 -0.002 0.000 0.284 64 N C 0.672 176.215 175.510 0.055 0.000 1.230 64 N CA -0.335 52.728 53.050 0.022 0.000 0.941 64 N CB 2.039 40.543 38.487 0.028 0.000 1.219 64 N HN -0.289 nan 8.380 nan 0.000 0.560 65 E N 0.465 120.689 120.200 0.039 0.000 2.072 65 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 65 E C 1.703 178.432 176.600 0.214 0.000 0.985 65 E CA 1.331 57.788 56.400 0.094 0.000 0.801 65 E CB -0.032 29.686 29.700 0.031 0.000 0.750 65 E HN 0.690 nan 8.360 nan 0.000 0.452 66 K N -0.064 120.410 120.400 0.124 0.000 2.020 66 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 66 K C 2.216 178.879 176.600 0.104 0.000 1.050 66 K CA 1.947 58.294 56.287 0.102 0.000 0.929 66 K CB -0.222 32.313 32.500 0.059 0.000 0.714 66 K HN 0.186 nan 8.250 nan 0.000 0.443 67 M N -0.527 119.135 119.600 0.103 0.000 2.132 67 M HA -0.163 4.316 4.480 -0.002 0.000 0.263 67 M C 1.907 178.274 176.300 0.112 0.000 1.065 67 M CA 1.830 57.177 55.300 0.078 0.000 1.122 67 M CB -0.325 32.311 32.600 0.060 0.000 1.365 67 M HN 0.429 nan 8.290 nan 0.000 0.411 68 W N 1.266 122.548 121.300 -0.030 0.000 2.333 68 W HA -0.293 4.367 4.660 -0.001 0.000 0.316 68 W C 2.453 178.956 176.519 -0.027 0.000 1.215 68 W CA 2.448 59.775 57.345 -0.031 0.000 1.278 68 W CB -0.747 28.696 29.460 -0.027 0.000 1.154 68 W HN 0.395 nan 8.180 nan 0.000 0.486 69 Q N 0.328 120.191 119.800 0.105 0.000 2.030 69 Q HA -0.239 4.100 4.340 -0.002 0.000 0.204 69 Q C 2.337 178.220 176.000 -0.195 0.000 0.986 69 Q CA 2.545 58.239 55.803 -0.180 0.000 0.843 69 Q CB -0.717 28.081 28.738 0.101 0.000 0.904 69 Q HN 0.313 nan 8.270 nan 0.000 0.420 70 A N 0.632 123.408 122.820 -0.073 0.000 1.892 70 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 70 A C 2.070 179.589 177.584 -0.109 0.000 1.188 70 A CA 1.760 53.753 52.037 -0.072 0.000 0.631 70 A CB -0.656 18.328 19.000 -0.027 0.000 0.822 70 A HN 0.495 nan 8.150 nan 0.000 0.447 71 Q N -0.666 119.059 119.800 -0.124 0.000 2.119 71 Q HA -0.079 4.260 4.340 -0.002 0.000 0.201 71 Q C 2.221 178.108 176.000 -0.188 0.000 0.972 71 Q CA 1.462 57.182 55.803 -0.137 0.000 0.847 71 Q CB -1.054 27.607 28.738 -0.128 0.000 0.903 71 Q HN 0.657 nan 8.270 nan 0.000 0.433 72 G N 1.028 109.635 108.800 -0.321 0.000 2.418 72 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 72 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 72 G C 1.607 176.361 174.900 -0.244 0.000 1.158 72 G CA 0.476 45.357 45.100 -0.365 0.000 0.771 72 G HN 0.259 nan 8.290 nan 0.000 0.545 73 R N -0.727 119.641 120.500 -0.220 0.000 2.070 73 R HA 0.079 4.418 4.340 -0.002 0.000 0.233 73 R C 2.631 178.870 176.300 -0.101 0.000 1.137 73 R CA 1.408 57.421 56.100 -0.146 0.000 0.945 73 R CB -0.420 29.806 30.300 -0.124 0.000 0.845 73 R HN 0.324 nan 8.270 nan 0.000 0.430 74 M N 0.794 120.341 119.600 -0.088 0.000 2.080 74 M HA -0.215 4.264 4.480 -0.002 0.000 0.260 74 M C 2.315 178.600 176.300 -0.025 0.000 1.068 74 M CA 1.608 56.879 55.300 -0.048 0.000 1.109 74 M CB -0.152 32.435 32.600 -0.022 0.000 1.342 74 M HN 0.245 nan 8.290 nan 0.000 0.405 75 L N -0.476 120.723 121.223 -0.040 0.000 1.990 75 L HA -0.283 4.056 4.340 -0.002 0.000 0.213 75 L C 2.182 179.034 176.870 -0.030 0.000 1.072 75 L CA 1.969 56.796 54.840 -0.022 0.000 0.755 75 L CB -0.582 41.448 42.059 -0.048 0.000 0.889 75 L HN 0.360 nan 8.230 nan 0.000 0.432 76 T N -0.052 114.466 114.554 -0.059 0.000 2.684 76 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 76 T C 1.867 176.546 174.700 -0.035 0.000 1.036 76 T CA 1.440 63.508 62.100 -0.054 0.000 1.148 76 T CB -0.437 68.387 68.868 -0.072 0.000 0.863 76 T HN 0.577 nan 8.240 nan 0.000 0.436 77 A N 1.525 124.323 122.820 -0.037 0.000 1.883 77 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 77 A C 2.400 179.980 177.584 -0.007 0.000 1.186 77 A CA 1.357 53.377 52.037 -0.028 0.000 0.624 77 A CB -0.625 18.350 19.000 -0.042 0.000 0.822 77 A HN 0.330 nan 8.150 nan 0.000 0.444 78 Q N -0.295 119.512 119.800 0.012 0.000 2.096 78 Q HA -0.146 4.194 4.340 -0.002 0.000 0.204 78 Q C 2.427 178.454 176.000 0.046 0.000 0.982 78 Q CA 1.696 57.529 55.803 0.051 0.000 0.850 78 Q CB -0.944 27.858 28.738 0.107 0.000 0.901 78 Q HN 0.642 nan 8.270 nan 0.000 0.422 79 S N 0.047 115.759 115.700 0.020 0.000 2.400 79 S HA -0.118 4.352 4.470 -0.002 0.000 0.232 79 S C 1.772 176.381 174.600 0.014 0.000 1.025 79 S CA 0.565 58.769 58.200 0.008 0.000 0.993 79 S CB 0.021 63.209 63.200 -0.021 0.000 0.808 79 S HN 0.176 nan 8.310 nan 0.000 0.478 80 L N 1.513 122.740 121.223 0.007 0.000 2.109 80 L HA 0.154 4.493 4.340 -0.002 0.000 0.207 80 L C 2.340 179.220 176.870 0.017 0.000 1.086 80 L CA 1.670 56.513 54.840 0.006 0.000 0.760 80 L CB -0.643 41.413 42.059 -0.005 0.000 0.910 80 L HN 0.220 nan 8.230 nan 0.000 0.437 81 K N -0.660 119.753 120.400 0.022 0.000 2.057 81 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 81 K C 2.091 178.719 176.600 0.047 0.000 1.050 81 K CA 1.280 57.584 56.287 0.030 0.000 0.935 81 K CB -0.182 32.337 32.500 0.032 0.000 0.715 81 K HN 0.259 nan 8.250 nan 0.000 0.439 82 I N 1.436 122.046 120.570 0.066 0.000 2.286 82 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 82 I C 2.207 178.366 176.117 0.070 0.000 1.115 82 I CA 1.152 62.506 61.300 0.090 0.000 1.392 82 I CB -0.333 37.747 38.000 0.133 0.000 1.065 82 I HN 0.250 nan 8.210 nan 0.000 0.418 83 N N 1.089 119.820 118.700 0.051 0.000 2.188 83 N HA -0.139 4.601 4.740 -0.002 0.000 0.184 83 N C 1.811 177.342 175.510 0.035 0.000 1.018 83 N CA 1.508 54.583 53.050 0.041 0.000 0.858 83 N CB -0.016 38.487 38.487 0.026 0.000 0.989 83 N HN 0.296 nan 8.380 nan 0.000 0.426 84 A N 0.247 123.085 122.820 0.030 0.000 1.897 84 A HA -0.011 4.308 4.320 -0.002 0.000 0.215 84 A C 2.005 179.606 177.584 0.029 0.000 1.181 84 A CA 0.753 52.805 52.037 0.025 0.000 0.620 84 A CB -0.664 18.347 19.000 0.019 0.000 0.821 84 A HN 0.312 nan 8.150 nan 0.000 0.443 85 L N -0.070 121.173 121.223 0.032 0.000 1.994 85 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 85 L C 2.559 179.446 176.870 0.028 0.000 1.071 85 L CA 1.624 56.481 54.840 0.028 0.000 0.745 85 L CB -1.431 40.645 42.059 0.029 0.000 0.892 85 L HN 0.399 nan 8.230 nan 0.000 0.431 86 L N -0.871 120.373 121.223 0.035 0.000 2.081 86 L HA -0.294 4.045 4.340 -0.002 0.000 0.212 86 L C 2.579 179.475 176.870 0.043 0.000 1.080 86 L CA 1.462 56.324 54.840 0.036 0.000 0.754 86 L CB -0.472 41.617 42.059 0.050 0.000 0.893 86 L HN 0.462 nan 8.230 nan 0.000 0.433 87 Q N -0.285 119.539 119.800 0.040 0.000 2.230 87 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 87 Q C 2.209 178.236 176.000 0.046 0.000 0.963 87 Q CA 1.215 57.042 55.803 0.040 0.000 0.866 87 Q CB 0.101 28.858 28.738 0.032 0.000 0.931 87 Q HN 0.531 nan 8.270 nan 0.000 0.452 88 A N 0.631 123.478 122.820 0.044 0.000 1.872 88 A HA -0.081 4.239 4.320 -0.002 0.000 0.214 88 A C 1.987 179.618 177.584 0.078 0.000 1.187 88 A CA 0.756 52.823 52.037 0.050 0.000 0.614 88 A CB -0.534 18.490 19.000 0.040 0.000 0.826 88 A HN 0.399 nan 8.150 nan 0.000 0.442 89 L N -1.101 120.169 121.223 0.079 0.000 2.017 89 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 89 L C 2.764 179.760 176.870 0.210 0.000 1.073 89 L CA 1.727 56.652 54.840 0.142 0.000 0.745 89 L CB -0.540 41.531 42.059 0.020 0.000 0.894 89 L HN 0.420 nan 8.230 nan 0.000 0.432 90 R N 1.044 121.624 120.500 0.133 0.000 2.133 90 R HA -0.205 4.134 4.340 -0.002 0.000 0.247 90 R C 1.405 177.762 176.300 0.095 0.000 1.151 90 R CA 1.797 57.967 56.100 0.118 0.000 0.971 90 R CB -0.124 30.221 30.300 0.075 0.000 0.866 90 R HN 0.546 nan 8.270 nan 0.000 0.447 91 E N -0.068 120.180 120.200 0.079 0.000 2.303 91 E HA -0.029 4.320 4.350 -0.002 0.000 0.211 91 E C -0.171 176.460 176.600 0.053 0.000 1.223 91 E CA -0.066 56.365 56.400 0.052 0.000 1.344 91 E CB 0.599 30.323 29.700 0.039 0.000 1.299 91 E HN 0.257 nan 8.360 nan 0.000 0.441 92 Q N -0.155 119.689 119.800 0.072 0.000 2.055 92 Q HA 0.155 4.494 4.340 -0.002 0.000 0.226 92 Q C 0.814 176.731 176.000 -0.137 0.000 0.805 92 Q CA 0.283 56.105 55.803 0.033 0.000 1.072 92 Q CB 1.414 30.279 28.738 0.212 0.000 1.219 92 Q HN 0.597 nan 8.270 nan 0.000 0.451 93 G N 0.928 109.678 108.800 -0.083 0.000 2.184 93 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.264 93 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.264 93 G C -0.028 174.782 174.900 -0.149 0.000 0.975 93 G CA 0.124 45.138 45.100 -0.144 0.000 0.642 93 G HN 0.266 nan 8.290 nan 0.000 0.536 94 F N 1.168 121.119 119.950 0.002 0.000 2.389 94 F HA 0.520 5.047 4.527 -0.001 0.000 0.337 94 F C 0.695 176.496 175.800 0.003 0.000 1.112 94 F CA -0.728 57.273 58.000 0.001 0.000 1.192 94 F CB 1.095 40.096 39.000 0.001 0.000 1.185 94 F HN 0.059 nan 8.300 nan 0.000 0.552 95 D N 0.502 121.038 120.400 0.227 0.000 2.317 95 D HA 0.240 4.879 4.640 -0.002 0.000 0.234 95 D C 0.428 176.783 176.300 0.092 0.000 1.112 95 D CA -0.204 53.868 54.000 0.120 0.000 0.840 95 D CB 0.783 41.631 40.800 0.081 0.000 1.078 95 D HN 0.579 nan 8.370 nan 0.000 0.486 96 T N -1.095 113.503 114.554 0.073 0.000 3.044 96 T HA -0.001 4.348 4.350 -0.002 0.000 0.260 96 T C 1.693 176.420 174.700 0.045 0.000 1.019 96 T CA 0.327 62.457 62.100 0.050 0.000 0.921 96 T CB -0.165 68.734 68.868 0.050 0.000 1.053 96 T HN 0.380 nan 8.240 nan 0.000 0.533 97 T N 0.267 114.847 114.554 0.043 0.000 2.897 97 T HA 0.046 4.395 4.350 -0.002 0.000 0.271 97 T C 2.141 176.864 174.700 0.037 0.000 1.084 97 T CA 0.992 63.115 62.100 0.038 0.000 1.123 97 T CB -0.578 68.309 68.868 0.032 0.000 0.865 97 T HN 0.483 nan 8.240 nan 0.000 0.496 98 A N 0.968 123.810 122.820 0.035 0.000 1.930 98 A HA 0.280 4.599 4.320 -0.002 0.000 0.215 98 A C 2.138 179.754 177.584 0.054 0.000 1.176 98 A CA 0.716 52.774 52.037 0.035 0.000 0.632 98 A CB -0.469 18.545 19.000 0.024 0.000 0.819 98 A HN 0.464 nan 8.150 nan 0.000 0.445 99 I N 0.153 120.756 120.570 0.056 0.000 2.406 99 I HA -0.124 4.045 4.170 -0.002 0.000 0.249 99 I C 2.209 178.411 176.117 0.142 0.000 1.122 99 I CA 1.191 62.553 61.300 0.103 0.000 1.431 99 I CB -0.498 37.532 38.000 0.050 0.000 1.087 99 I HN 0.347 nan 8.210 nan 0.000 0.424 100 E N 0.144 120.398 120.200 0.089 0.000 2.085 100 E HA -0.329 4.020 4.350 -0.002 0.000 0.194 100 E C 2.096 178.732 176.600 0.059 0.000 0.994 100 E CA 1.562 58.006 56.400 0.073 0.000 0.801 100 E CB -0.178 29.552 29.700 0.050 0.000 0.743 100 E HN 0.571 nan 8.360 nan 0.000 0.453 101 Q N 0.865 120.695 119.800 0.051 0.000 1.967 101 Q HA -0.293 4.046 4.340 -0.002 0.000 0.202 101 Q C 2.316 178.334 176.000 0.031 0.000 0.985 101 Q CA 1.871 57.694 55.803 0.033 0.000 0.839 101 Q CB -0.115 28.640 28.738 0.028 0.000 0.906 101 Q HN 0.046 nan 8.270 nan 0.000 0.423 102 Q N 0.628 120.466 119.800 0.063 0.000 2.096 102 Q HA -0.264 4.075 4.340 -0.002 0.000 0.208 102 Q C 1.921 177.920 176.000 -0.002 0.000 0.993 102 Q CA 2.264 58.107 55.803 0.066 0.000 0.862 102 Q CB -0.391 28.456 28.738 0.181 0.000 0.915 102 Q HN 0.468 nan 8.270 nan 0.000 0.416 103 E N -0.192 120.033 120.200 0.043 0.000 2.153 103 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 103 E C 1.808 178.343 176.600 -0.109 0.000 0.988 103 E CA 1.282 57.611 56.400 -0.118 0.000 0.811 103 E CB -0.048 29.671 29.700 0.033 0.000 0.746 103 E HN 0.629 nan 8.360 nan 0.000 0.466 104 Q N 0.093 119.865 119.800 -0.045 0.000 2.123 104 Q HA -0.125 4.214 4.340 -0.002 0.000 0.199 104 Q C 1.889 177.850 176.000 -0.066 0.000 0.966 104 Q CA 1.050 56.826 55.803 -0.046 0.000 0.845 104 Q CB 0.117 28.844 28.738 -0.019 0.000 0.907 104 Q HN 0.313 nan 8.270 nan 0.000 0.439 105 E N 0.349 120.507 120.200 -0.070 0.000 2.077 105 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 105 E C 2.007 178.531 176.600 -0.127 0.000 0.989 105 E CA 1.194 57.546 56.400 -0.080 0.000 0.800 105 E CB -0.058 29.597 29.700 -0.075 0.000 0.746 105 E HN 0.413 nan 8.360 nan 0.000 0.452 106 I N 0.419 120.872 120.570 -0.196 0.000 2.286 106 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 106 I C 2.566 178.567 176.117 -0.193 0.000 1.115 106 I CA 0.628 61.754 61.300 -0.290 0.000 1.392 106 I CB -0.145 37.565 38.000 -0.482 0.000 1.065 106 I HN 0.061 nan 8.210 nan 0.000 0.418 107 S N 0.474 116.086 115.700 -0.146 0.000 2.387 107 S HA -0.100 4.369 4.470 -0.002 0.000 0.226 107 S C 2.131 176.690 174.600 -0.069 0.000 1.026 107 S CA 1.063 59.206 58.200 -0.095 0.000 0.972 107 S CB -0.052 63.102 63.200 -0.077 0.000 0.814 107 S HN 0.321 nan 8.310 nan 0.000 0.477 108 R N 0.430 120.891 120.500 -0.064 0.000 2.073 108 R HA -0.025 4.314 4.340 -0.002 0.000 0.234 108 R C 2.723 179.000 176.300 -0.038 0.000 1.134 108 R CA 1.533 57.608 56.100 -0.043 0.000 0.952 108 R CB -0.818 29.460 30.300 -0.036 0.000 0.850 108 R HN 0.362 nan 8.270 nan 0.000 0.433 109 S N 0.902 116.569 115.700 -0.055 0.000 2.382 109 S HA -0.061 4.408 4.470 -0.002 0.000 0.228 109 S C 1.901 176.488 174.600 -0.022 0.000 1.027 109 S CA 1.016 59.191 58.200 -0.041 0.000 0.991 109 S CB -0.051 63.104 63.200 -0.075 0.000 0.823 109 S HN 0.199 nan 8.310 nan 0.000 0.469 110 L N 0.783 121.987 121.223 -0.031 0.000 2.313 110 L HA 0.131 4.470 4.340 -0.002 0.000 0.214 110 L C 2.741 179.608 176.870 -0.005 0.000 1.119 110 L CA 0.612 55.452 54.840 -0.000 0.000 0.809 110 L CB -0.369 41.695 42.059 0.009 0.000 0.933 110 L HN 0.263 nan 8.230 nan 0.000 0.449 111 R N 0.354 120.844 120.500 -0.018 0.000 2.070 111 R HA -0.232 4.107 4.340 -0.002 0.000 0.233 111 R C 2.280 178.585 176.300 0.008 0.000 1.137 111 R CA 2.058 58.149 56.100 -0.014 0.000 0.945 111 R CB -0.229 30.060 30.300 -0.018 0.000 0.845 111 R HN 0.393 nan 8.270 nan 0.000 0.430 112 Q N 0.450 120.252 119.800 0.003 0.000 2.014 112 Q HA -0.259 4.080 4.340 -0.002 0.000 0.207 112 Q C 2.120 178.119 176.000 -0.002 0.000 0.993 112 Q CA 2.247 58.050 55.803 -0.001 0.000 0.850 112 Q CB -0.100 28.637 28.738 -0.002 0.000 0.916 112 Q HN 0.495 nan 8.270 nan 0.000 0.417 113 Q N -0.452 119.353 119.800 0.008 0.000 2.112 113 Q HA -0.173 4.166 4.340 -0.002 0.000 0.206 113 Q C 2.142 178.186 176.000 0.072 0.000 0.987 113 Q CA 1.286 57.103 55.803 0.022 0.000 0.858 113 Q CB -0.459 28.305 28.738 0.045 0.000 0.905 113 Q HN 0.621 nan 8.270 nan 0.000 0.420 114 G N 1.069 109.923 108.800 0.090 0.000 2.440 114 G HA2 -0.293 3.667 3.960 -0.002 0.000 0.218 114 G HA3 -0.293 3.667 3.960 -0.002 0.000 0.218 114 G C 1.098 176.217 174.900 0.364 0.000 1.154 114 G CA 0.983 46.194 45.100 0.185 0.000 0.767 114 G HN 0.346 nan 8.290 nan 0.000 0.552 115 E N -0.361 119.961 120.200 0.202 0.000 2.031 115 E HA -0.084 4.265 4.350 -0.002 0.000 0.193 115 E C 2.522 179.174 176.600 0.088 0.000 0.994 115 E CA 0.672 57.181 56.400 0.183 0.000 0.800 115 E CB -0.205 29.545 29.700 0.083 0.000 0.752 115 E HN 0.225 nan 8.360 nan 0.000 0.447 116 L N 0.512 121.743 121.223 0.014 0.000 2.043 116 L HA -0.184 4.156 4.340 -0.002 0.000 0.212 116 L C 2.552 179.395 176.870 -0.046 0.000 1.075 116 L CA 1.541 56.346 54.840 -0.059 0.000 0.752 116 L CB -0.955 41.018 42.059 -0.142 0.000 0.891 116 L HN 0.208 nan 8.230 nan 0.000 0.432 117 V N -2.941 116.982 119.914 0.016 0.000 3.217 117 V HA 0.104 4.223 4.120 -0.002 0.000 0.264 117 V C 2.105 178.076 176.094 -0.205 0.000 1.135 117 V CA 1.313 63.599 62.300 -0.024 0.000 1.142 117 V CB -0.887 30.983 31.823 0.078 0.000 0.754 117 V HN 0.330 nan 8.190 nan 0.000 0.484 118 G N 0.225 108.881 108.800 -0.240 0.000 2.396 118 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.214 118 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.214 118 G C 1.448 176.076 174.900 -0.452 0.000 1.166 118 G CA 0.844 45.514 45.100 -0.717 0.000 0.793 118 G HN 0.607 nan 8.290 nan 0.000 0.533 119 Q N -0.178 119.482 119.800 -0.232 0.000 2.083 119 Q HA 0.030 4.369 4.340 -0.002 0.000 0.198 119 Q C 2.555 178.454 176.000 -0.168 0.000 0.969 119 Q CA 0.888 56.587 55.803 -0.173 0.000 0.838 119 Q CB -0.180 28.494 28.738 -0.106 0.000 0.900 119 Q HN 0.392 nan 8.270 nan 0.000 0.436 120 R N 1.192 121.603 120.500 -0.148 0.000 2.083 120 R HA -0.149 4.190 4.340 -0.002 0.000 0.237 120 R C 2.240 178.451 176.300 -0.150 0.000 1.137 120 R CA 1.174 57.201 56.100 -0.121 0.000 0.951 120 R CB -0.283 29.966 30.300 -0.085 0.000 0.851 120 R HN 0.215 nan 8.270 nan 0.000 0.434 121 L N 0.548 121.646 121.223 -0.207 0.000 2.043 121 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 121 L C 2.829 179.580 176.870 -0.199 0.000 1.075 121 L CA 1.299 56.009 54.840 -0.216 0.000 0.752 121 L CB -0.524 41.339 42.059 -0.326 0.000 0.891 121 L HN 0.342 nan 8.230 nan 0.000 0.432 122 Q N -0.419 119.247 119.800 -0.223 0.000 2.030 122 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 122 Q C 2.322 178.235 176.000 -0.145 0.000 0.986 122 Q CA 1.592 57.288 55.803 -0.178 0.000 0.843 122 Q CB -0.528 28.107 28.738 -0.172 0.000 0.904 122 Q HN 0.305 nan 8.270 nan 0.000 0.420 123 L N 0.713 121.851 121.223 -0.142 0.000 1.997 123 L HA -0.223 4.116 4.340 -0.002 0.000 0.216 123 L C 2.418 179.186 176.870 -0.170 0.000 1.074 123 L CA 1.837 56.590 54.840 -0.145 0.000 0.763 123 L CB -0.780 41.200 42.059 -0.132 0.000 0.890 123 L HN 0.193 nan 8.230 nan 0.000 0.434 124 R N -1.377 119.031 120.500 -0.153 0.000 2.200 124 R HA -0.214 4.125 4.340 -0.002 0.000 0.234 124 R C 2.160 178.384 176.300 -0.127 0.000 1.127 124 R CA 0.964 56.978 56.100 -0.144 0.000 0.989 124 R CB -0.169 30.074 30.300 -0.095 0.000 0.869 124 R HN 0.365 nan 8.270 nan 0.000 0.459 125 Q N 0.301 120.029 119.800 -0.120 0.000 2.204 125 Q HA -0.047 4.292 4.340 -0.002 0.000 0.198 125 Q C 1.676 177.618 176.000 -0.096 0.000 0.946 125 Q CA 1.305 57.049 55.803 -0.097 0.000 0.859 125 Q CB 0.374 29.054 28.738 -0.096 0.000 0.946 125 Q HN 0.304 nan 8.270 nan 0.000 0.474 126 Q N -0.524 119.208 119.800 -0.114 0.000 2.083 126 Q HA -0.156 4.183 4.340 -0.002 0.000 0.198 126 Q C 2.083 178.008 176.000 -0.124 0.000 0.969 126 Q CA 1.400 57.139 55.803 -0.106 0.000 0.838 126 Q CB 0.031 28.704 28.738 -0.109 0.000 0.900 126 Q HN 0.460 nan 8.270 nan 0.000 0.436 127 Q N 0.517 120.202 119.800 -0.193 0.000 2.061 127 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 127 Q C 2.148 178.071 176.000 -0.128 0.000 0.984 127 Q CA 1.446 57.093 55.803 -0.261 0.000 0.846 127 Q CB -0.178 28.244 28.738 -0.527 0.000 0.902 127 Q HN 0.387 nan 8.270 nan 0.000 0.421 128 Q N 0.709 120.452 119.800 -0.095 0.000 2.050 128 Q HA -0.245 4.094 4.340 -0.002 0.000 0.202 128 Q C 2.240 178.224 176.000 -0.026 0.000 0.980 128 Q CA 1.439 57.219 55.803 -0.038 0.000 0.840 128 Q CB 0.007 28.725 28.738 -0.034 0.000 0.898 128 Q HN 0.416 nan 8.270 nan 0.000 0.424 129 Q N -0.067 119.710 119.800 -0.038 0.000 2.020 129 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 129 Q C 2.232 178.222 176.000 -0.016 0.000 0.982 129 Q CA 1.378 57.165 55.803 -0.026 0.000 0.838 129 Q CB -0.114 28.604 28.738 -0.033 0.000 0.899 129 Q HN 0.373 nan 8.270 nan 0.000 0.423 130 L N 0.693 121.902 121.223 -0.024 0.000 2.017 130 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 130 L C 2.529 179.411 176.870 0.019 0.000 1.073 130 L CA 2.529 57.365 54.840 -0.006 0.000 0.745 130 L CB -1.051 40.998 42.059 -0.017 0.000 0.894 130 L HN 0.320 nan 8.230 nan 0.000 0.432 131 S N -1.479 114.237 115.700 0.026 0.000 2.382 131 S HA -0.288 4.181 4.470 -0.002 0.000 0.228 131 S C 2.051 176.674 174.600 0.038 0.000 1.027 131 S CA 1.464 59.697 58.200 0.055 0.000 0.991 131 S CB -0.430 62.819 63.200 0.081 0.000 0.823 131 S HN 0.594 nan 8.310 nan 0.000 0.469 132 Q N 0.839 120.653 119.800 0.023 0.000 2.096 132 Q HA -0.112 4.227 4.340 -0.002 0.000 0.204 132 Q C 2.401 178.410 176.000 0.016 0.000 0.982 132 Q CA 2.189 58.002 55.803 0.016 0.000 0.850 132 Q CB -0.347 28.395 28.738 0.007 0.000 0.901 132 Q HN 0.770 nan 8.270 nan 0.000 0.422 133 Q N -0.663 119.146 119.800 0.015 0.000 2.079 133 Q HA -0.084 4.256 4.340 -0.002 0.000 0.200 133 Q C 2.100 178.114 176.000 0.023 0.000 0.974 133 Q CA 1.319 57.132 55.803 0.016 0.000 0.840 133 Q CB -0.050 28.696 28.738 0.013 0.000 0.898 133 Q HN 0.436 nan 8.270 nan 0.000 0.430 134 I N 0.639 121.229 120.570 0.033 0.000 2.179 134 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 134 I C 2.457 178.590 176.117 0.027 0.000 1.088 134 I CA 1.160 62.484 61.300 0.040 0.000 1.357 134 I CB -0.589 37.450 38.000 0.065 0.000 1.051 134 I HN 0.166 nan 8.210 nan 0.000 0.409 135 V N -0.289 119.640 119.914 0.025 0.000 2.343 135 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 135 V C 2.654 178.754 176.094 0.010 0.000 1.051 135 V CA 1.655 63.964 62.300 0.015 0.000 1.036 135 V CB -1.496 30.337 31.823 0.016 0.000 0.654 135 V HN 0.335 nan 8.190 nan 0.000 0.451 136 A N 0.889 123.715 122.820 0.011 0.000 1.908 136 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 136 A C 2.519 180.107 177.584 0.007 0.000 1.181 136 A CA 2.819 54.861 52.037 0.008 0.000 0.627 136 A CB -1.172 17.833 19.000 0.008 0.000 0.818 136 A HN 1.011 nan 8.150 nan 0.000 0.445 137 A N -0.289 122.537 122.820 0.010 0.000 1.873 137 A HA 0.201 4.520 4.320 -0.002 0.000 0.215 137 A C 2.527 180.113 177.584 0.003 0.000 1.186 137 A CA 2.047 54.090 52.037 0.009 0.000 0.616 137 A CB -1.064 17.945 19.000 0.015 0.000 0.823 137 A HN 1.089 nan 8.150 nan 0.000 0.442 138 A N -0.192 122.629 122.820 0.001 0.000 1.902 138 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 138 A C 1.819 179.397 177.584 -0.009 0.000 1.181 138 A CA 2.174 54.206 52.037 -0.008 0.000 0.623 138 A CB -0.742 18.250 19.000 -0.013 0.000 0.818 138 A HN 0.570 nan 8.150 nan 0.000 0.443 139 D N -1.041 119.356 120.400 -0.005 0.000 2.219 139 D HA -0.146 4.493 4.640 -0.002 0.000 0.205 139 D C 1.946 178.242 176.300 -0.006 0.000 0.970 139 D CA 1.316 55.312 54.000 -0.006 0.000 0.851 139 D CB -0.043 40.756 40.800 -0.003 0.000 0.943 139 D HN 0.642 nan 8.370 nan 0.000 0.488 140 E N -0.188 120.010 120.200 -0.003 0.000 2.072 140 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 140 E C 2.178 178.775 176.600 -0.005 0.000 0.982 140 E CA 0.548 56.947 56.400 -0.002 0.000 0.803 140 E CB -0.012 29.689 29.700 0.001 0.000 0.755 140 E HN 0.368 nan 8.360 nan 0.000 0.453 141 I N 1.172 121.739 120.570 -0.006 0.000 2.127 141 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 141 I C 2.634 178.741 176.117 -0.017 0.000 1.075 141 I CA 1.227 62.522 61.300 -0.010 0.000 1.334 141 I CB -0.424 37.569 38.000 -0.012 0.000 1.040 141 I HN 0.190 nan 8.210 nan 0.000 0.405 142 A N 0.562 123.371 122.820 -0.018 0.000 1.908 142 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 142 A C 2.435 180.006 177.584 -0.022 0.000 1.181 142 A CA 1.991 54.014 52.037 -0.023 0.000 0.627 142 A CB -0.709 18.279 19.000 -0.021 0.000 0.818 142 A HN 0.390 nan 8.150 nan 0.000 0.445 143 R N -1.088 119.403 120.500 -0.015 0.000 2.092 143 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 143 R C 1.814 178.107 176.300 -0.012 0.000 1.119 143 R CA 1.317 57.410 56.100 -0.012 0.000 0.970 143 R CB -0.311 29.985 30.300 -0.007 0.000 0.864 143 R HN 0.395 nan 8.270 nan 0.000 0.440 144 L N 0.550 121.766 121.223 -0.011 0.000 2.093 144 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 144 L C 2.442 179.301 176.870 -0.019 0.000 1.085 144 L CA 1.892 56.728 54.840 -0.007 0.000 0.755 144 L CB -0.679 41.379 42.059 -0.001 0.000 0.904 144 L HN 0.249 nan 8.230 nan 0.000 0.435 145 A N -1.220 121.580 122.820 -0.034 0.000 1.877 145 A HA -0.276 4.043 4.320 -0.002 0.000 0.216 145 A C 2.272 179.813 177.584 -0.072 0.000 1.186 145 A CA 1.738 53.736 52.037 -0.064 0.000 0.620 145 A CB -0.588 18.373 19.000 -0.064 0.000 0.822 145 A HN 0.417 nan 8.150 nan 0.000 0.443 146 Q N -0.027 119.744 119.800 -0.049 0.000 2.084 146 Q HA -0.045 4.294 4.340 -0.002 0.000 0.202 146 Q C 1.941 177.921 176.000 -0.033 0.000 0.978 146 Q CA 2.124 57.902 55.803 -0.042 0.000 0.844 146 Q CB -1.054 27.667 28.738 -0.028 0.000 0.898 146 Q HN 0.517 nan 8.270 nan 0.000 0.426 147 G N 0.019 108.807 108.800 -0.020 0.000 2.446 147 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 147 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 147 G C 1.335 176.237 174.900 0.003 0.000 1.168 147 G CA 0.858 45.956 45.100 -0.004 0.000 0.771 147 G HN 0.306 nan 8.290 nan 0.000 0.551 148 Q N 0.529 120.324 119.800 -0.009 0.000 2.061 148 Q HA -0.072 4.267 4.340 -0.002 0.000 0.204 148 Q C 3.030 179.014 176.000 -0.027 0.000 0.984 148 Q CA 1.571 57.381 55.803 0.011 0.000 0.846 148 Q CB -0.885 27.820 28.738 -0.055 0.000 0.902 148 Q HN 0.448 nan 8.270 nan 0.000 0.421 149 A N 1.559 124.314 122.820 -0.108 0.000 1.908 149 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 149 A C 1.892 179.467 177.584 -0.016 0.000 1.181 149 A CA 1.706 53.687 52.037 -0.094 0.000 0.627 149 A CB -0.532 18.408 19.000 -0.100 0.000 0.818 149 A HN 0.323 nan 8.150 nan 0.000 0.445 150 N N 0.715 119.411 118.700 -0.007 0.000 2.120 150 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 150 N C 1.437 176.965 175.510 0.030 0.000 1.024 150 N CA 1.486 54.542 53.050 0.010 0.000 0.852 150 N CB -0.549 37.941 38.487 0.006 0.000 1.003 150 N HN 0.491 nan 8.380 nan 0.000 0.424 151 N N 0.967 119.696 118.700 0.048 0.000 2.084 151 N HA -0.068 4.671 4.740 -0.002 0.000 0.190 151 N C 1.630 177.189 175.510 0.082 0.000 1.030 151 N CA 1.355 54.445 53.050 0.066 0.000 0.849 151 N CB -0.582 37.957 38.487 0.087 0.000 1.012 151 N HN 0.248 nan 8.380 nan 0.000 0.423 152 A N 0.239 123.134 122.820 0.125 0.000 1.902 152 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 152 A C 2.349 179.980 177.584 0.078 0.000 1.181 152 A CA 1.988 54.108 52.037 0.138 0.000 0.623 152 A CB -1.084 18.061 19.000 0.242 0.000 0.818 152 A HN 0.323 nan 8.150 nan 0.000 0.443 153 T N -0.133 114.453 114.554 0.053 0.000 2.746 153 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 153 T C 1.984 176.704 174.700 0.034 0.000 1.039 153 T CA 1.961 64.083 62.100 0.036 0.000 1.142 153 T CB -0.566 68.314 68.868 0.020 0.000 0.866 153 T HN 0.555 nan 8.240 nan 0.000 0.444 154 T N 1.406 115.980 114.554 0.033 0.000 2.788 154 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 154 T C 2.303 177.022 174.700 0.031 0.000 1.044 154 T CA 1.383 63.500 62.100 0.029 0.000 1.139 154 T CB -0.377 68.506 68.868 0.026 0.000 0.867 154 T HN 0.387 nan 8.240 nan 0.000 0.454 155 S N 1.067 116.789 115.700 0.036 0.000 2.345 155 S HA -0.031 4.438 4.470 -0.002 0.000 0.220 155 S C 2.487 177.106 174.600 0.032 0.000 1.031 155 S CA 1.264 59.483 58.200 0.032 0.000 0.996 155 S CB -0.635 62.586 63.200 0.035 0.000 0.882 155 S HN 0.494 nan 8.310 nan 0.000 0.445 156 A N 0.974 123.816 122.820 0.037 0.000 1.917 156 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 156 A C 2.378 179.985 177.584 0.039 0.000 1.182 156 A CA 2.105 54.164 52.037 0.036 0.000 0.633 156 A CB -1.800 17.224 19.000 0.039 0.000 0.819 156 A HN 0.682 nan 8.150 nan 0.000 0.448 157 G N -0.782 108.041 108.800 0.038 0.000 2.418 157 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.217 157 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.217 157 G C 1.746 176.674 174.900 0.046 0.000 1.158 157 G CA 1.551 46.676 45.100 0.042 0.000 0.771 157 G HN 0.839 nan 8.290 nan 0.000 0.545 158 A N 0.336 123.178 122.820 0.037 0.000 1.858 158 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 158 A C 2.543 180.149 177.584 0.037 0.000 1.190 158 A CA 2.482 54.540 52.037 0.035 0.000 0.617 158 A CB -1.081 17.934 19.000 0.026 0.000 0.827 158 A HN 0.289 nan 8.150 nan 0.000 0.443 159 T N -0.365 114.206 114.554 0.029 0.000 2.635 159 T HA -0.247 4.102 4.350 -0.002 0.000 0.267 159 T C 2.110 176.825 174.700 0.025 0.000 1.040 159 T CA 1.819 63.931 62.100 0.020 0.000 1.156 159 T CB -0.330 68.546 68.868 0.013 0.000 0.863 159 T HN 0.627 nan 8.240 nan 0.000 0.430 160 Q N 0.488 120.314 119.800 0.044 0.000 2.096 160 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 160 Q C 2.498 178.581 176.000 0.139 0.000 0.982 160 Q CA 1.487 57.331 55.803 0.069 0.000 0.850 160 Q CB -0.336 28.464 28.738 0.104 0.000 0.901 160 Q HN 0.555 nan 8.270 nan 0.000 0.422 161 A N 0.202 123.108 122.820 0.143 0.000 1.978 161 A HA -0.136 4.184 4.320 -0.002 0.000 0.220 161 A C 2.169 179.845 177.584 0.154 0.000 1.170 161 A CA 1.589 53.735 52.037 0.181 0.000 0.636 161 A CB -1.108 17.950 19.000 0.097 0.000 0.810 161 A HN 0.607 nan 8.150 nan 0.000 0.448 162 G N -0.052 108.793 108.800 0.074 0.000 2.422 162 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.218 162 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.218 162 G C 1.462 176.356 174.900 -0.009 0.000 1.140 162 G CA 0.975 46.095 45.100 0.033 0.000 0.775 162 G HN 0.498 nan 8.290 nan 0.000 0.545 163 I N -0.549 119.975 120.570 -0.076 0.000 2.335 163 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 163 I C 2.027 177.962 176.117 -0.303 0.000 1.129 163 I CA 0.994 62.159 61.300 -0.226 0.000 1.402 163 I CB -0.178 37.593 38.000 -0.381 0.000 1.069 163 I HN 0.192 nan 8.210 nan 0.000 0.424 164 Y N 0.153 120.455 120.300 0.002 0.000 2.546 164 Y HA -0.081 4.469 4.550 -0.000 0.000 0.287 164 Y C 1.656 177.557 175.900 0.001 0.000 1.158 164 Y CA 0.275 58.376 58.100 0.001 0.000 1.307 164 Y CB -0.187 38.273 38.460 0.002 0.000 1.036 164 Y HN 0.173 nan 8.280 nan 0.000 0.532 165 D N -0.752 119.702 120.400 0.090 0.000 2.350 165 D HA -0.022 4.617 4.640 -0.002 0.000 0.213 165 D C 1.854 178.169 176.300 0.025 0.000 1.031 165 D CA 0.264 54.300 54.000 0.059 0.000 0.861 165 D CB 0.110 40.938 40.800 0.046 0.000 0.926 165 D HN 0.211 nan 8.370 nan 0.000 0.520 166 L N 1.397 122.619 121.223 -0.001 0.000 2.013 166 L HA -0.079 4.260 4.340 -0.002 0.000 0.212 166 L C 1.274 178.142 176.870 -0.003 0.000 1.073 166 L CA 0.854 55.685 54.840 -0.016 0.000 0.753 166 L CB -0.677 41.354 42.059 -0.048 0.000 0.890 166 L HN 0.192 nan 8.230 nan 0.000 0.432 167 I N 1.277 121.852 120.570 0.007 0.000 3.269 167 I HA -0.195 3.974 4.170 -0.002 0.000 0.290 167 I C -0.223 175.902 176.117 0.013 0.000 1.217 167 I CA 0.896 62.205 61.300 0.014 0.000 1.384 167 I CB -0.437 37.580 38.000 0.029 0.000 1.476 167 I HN 0.479 nan 8.210 nan 0.000 0.566 168 E N 5.827 126.031 120.200 0.006 0.000 2.847 168 E HA -0.009 4.341 4.350 -0.002 0.000 0.233 168 E C -0.320 176.281 176.600 0.002 0.000 1.052 168 E CA -0.149 56.255 56.400 0.006 0.000 1.179 168 E CB 0.082 29.786 29.700 0.007 0.000 1.080 168 E HN 0.779 nan 8.360 nan 0.000 0.401 169 Q N -0.378 119.423 119.800 0.001 0.000 2.468 169 Q HA -0.246 4.093 4.340 -0.002 0.000 0.256 169 Q C -0.478 175.520 176.000 -0.003 0.000 0.984 169 Q CA 1.512 57.315 55.803 -0.000 0.000 1.110 169 Q CB -1.038 27.701 28.738 0.000 0.000 1.527 169 Q HN 0.363 nan 8.270 nan 0.000 0.535 170 D N 0.880 121.277 120.400 -0.004 0.000 2.359 170 D HA 0.133 4.772 4.640 -0.002 0.000 0.230 170 D C -0.176 176.117 176.300 -0.011 0.000 1.118 170 D CA -0.288 53.708 54.000 -0.008 0.000 0.844 170 D CB 0.815 41.610 40.800 -0.008 0.000 1.059 170 D HN 0.108 nan 8.370 nan 0.000 0.493 171 Q N 4.996 124.790 119.800 -0.011 0.000 2.348 171 Q HA -0.082 4.257 4.340 -0.002 0.000 0.280 171 Q C 0.885 176.873 176.000 -0.019 0.000 1.239 171 Q CA -0.107 55.688 55.803 -0.013 0.000 0.967 171 Q CB 0.366 29.097 28.738 -0.011 0.000 1.307 171 Q HN 0.459 nan 8.270 nan 0.000 0.441 172 R N 2.457 122.943 120.500 -0.023 0.000 2.196 172 R HA -0.251 4.088 4.340 -0.002 0.000 0.227 172 R C 1.715 177.994 176.300 -0.034 0.000 1.108 172 R CA 1.731 57.811 56.100 -0.034 0.000 0.884 172 R CB -0.901 29.376 30.300 -0.038 0.000 0.839 172 R HN 0.690 nan 8.270 nan 0.000 0.431 173 Q N 0.226 120.009 119.800 -0.030 0.000 2.188 173 Q HA -0.252 4.088 4.340 -0.002 0.000 0.217 173 Q C 2.089 178.074 176.000 -0.025 0.000 1.018 173 Q CA 2.391 58.178 55.803 -0.027 0.000 0.910 173 Q CB -0.934 27.792 28.738 -0.020 0.000 0.979 173 Q HN 0.545 nan 8.270 nan 0.000 0.413 174 A N 0.553 123.360 122.820 -0.021 0.000 1.858 174 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 174 A C 2.333 179.904 177.584 -0.022 0.000 1.190 174 A CA 2.524 54.549 52.037 -0.019 0.000 0.617 174 A CB -0.941 18.050 19.000 -0.016 0.000 0.827 174 A HN 0.428 nan 8.150 nan 0.000 0.443 175 A N -0.521 122.284 122.820 -0.026 0.000 1.841 175 A HA -0.150 4.169 4.320 -0.002 0.000 0.214 175 A C 1.989 179.550 177.584 -0.039 0.000 1.195 175 A CA 1.923 53.943 52.037 -0.030 0.000 0.611 175 A CB -0.786 18.196 19.000 -0.031 0.000 0.835 175 A HN 0.632 nan 8.150 nan 0.000 0.443 176 E N -0.215 119.955 120.200 -0.050 0.000 2.108 176 E HA -0.252 4.097 4.350 -0.002 0.000 0.203 176 E C 2.153 178.723 176.600 -0.050 0.000 1.022 176 E CA 1.817 58.177 56.400 -0.065 0.000 0.823 176 E CB -0.235 29.422 29.700 -0.072 0.000 0.744 176 E HN 0.561 nan 8.360 nan 0.000 0.456 177 S N -1.106 114.572 115.700 -0.037 0.000 2.402 177 S HA -0.083 4.386 4.470 -0.002 0.000 0.229 177 S C 1.867 176.452 174.600 -0.024 0.000 1.021 177 S CA 1.145 59.328 58.200 -0.028 0.000 0.974 177 S CB -0.250 62.937 63.200 -0.022 0.000 0.800 177 S HN 0.450 nan 8.310 nan 0.000 0.484 178 A N 1.326 124.132 122.820 -0.024 0.000 1.874 178 A HA 0.214 4.533 4.320 -0.002 0.000 0.214 178 A C 2.165 179.737 177.584 -0.020 0.000 1.189 178 A CA 0.967 52.992 52.037 -0.020 0.000 0.615 178 A CB -0.742 18.247 19.000 -0.018 0.000 0.830 178 A HN 0.537 nan 8.150 nan 0.000 0.443 179 L N -0.156 121.052 121.223 -0.026 0.000 2.012 179 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 179 L C 2.530 179.387 176.870 -0.022 0.000 1.073 179 L CA 1.859 56.684 54.840 -0.025 0.000 0.748 179 L CB -0.635 41.402 42.059 -0.037 0.000 0.891 179 L HN 0.528 nan 8.230 nan 0.000 0.431 180 D N 0.497 120.880 120.400 -0.028 0.000 2.104 180 D HA -0.272 4.367 4.640 -0.002 0.000 0.194 180 D C 2.242 178.535 176.300 -0.010 0.000 0.994 180 D CA 1.621 55.608 54.000 -0.021 0.000 0.830 180 D CB 0.149 40.934 40.800 -0.026 0.000 0.959 180 D HN 0.101 nan 8.370 nan 0.000 0.452 181 R N 0.511 121.005 120.500 -0.011 0.000 2.120 181 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 181 R C 2.569 178.867 176.300 -0.004 0.000 1.123 181 R CA 0.944 57.039 56.100 -0.007 0.000 0.975 181 R CB -0.722 29.573 30.300 -0.009 0.000 0.866 181 R HN 0.271 nan 8.270 nan 0.000 0.446 182 L N -0.312 120.907 121.223 -0.006 0.000 2.056 182 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 182 L C 2.308 179.181 176.870 0.005 0.000 1.078 182 L CA 1.236 56.074 54.840 -0.004 0.000 0.749 182 L CB -0.294 41.761 42.059 -0.006 0.000 0.901 182 L HN 0.214 nan 8.230 nan 0.000 0.433 183 I N -0.317 120.257 120.570 0.007 0.000 2.226 183 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 183 I C 2.029 178.159 176.117 0.022 0.000 1.100 183 I CA 1.126 62.436 61.300 0.017 0.000 1.374 183 I CB -0.405 37.605 38.000 0.016 0.000 1.057 183 I HN 0.259 nan 8.210 nan 0.000 0.413 184 D N 1.014 121.424 120.400 0.016 0.000 2.123 184 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 184 D C 2.219 178.534 176.300 0.026 0.000 0.992 184 D CA 1.380 55.392 54.000 0.019 0.000 0.833 184 D CB -0.189 40.619 40.800 0.012 0.000 0.954 184 D HN 0.326 nan 8.370 nan 0.000 0.455 185 I N 1.072 121.655 120.570 0.021 0.000 2.179 185 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 185 I C 1.958 178.105 176.117 0.051 0.000 1.088 185 I CA 1.005 62.320 61.300 0.025 0.000 1.357 185 I CB -0.093 37.908 38.000 0.002 0.000 1.051 185 I HN -0.113 nan 8.210 nan 0.000 0.409 186 D N 0.919 121.348 120.400 0.047 0.000 2.108 186 D HA -0.202 4.437 4.640 -0.002 0.000 0.190 186 D C 2.315 178.679 176.300 0.106 0.000 0.995 186 D CA 1.489 55.538 54.000 0.082 0.000 0.834 186 D CB -0.548 40.288 40.800 0.059 0.000 0.967 186 D HN 0.264 nan 8.370 nan 0.000 0.446 187 L N 0.635 121.898 121.223 0.067 0.000 2.137 187 L HA -0.235 4.104 4.340 -0.002 0.000 0.213 187 L C 2.504 179.409 176.870 0.059 0.000 1.085 187 L CA 1.475 56.347 54.840 0.053 0.000 0.760 187 L CB -0.541 41.540 42.059 0.036 0.000 0.893 187 L HN 0.146 nan 8.230 nan 0.000 0.434 188 E N -0.215 120.028 120.200 0.072 0.000 2.106 188 E HA -0.296 4.053 4.350 -0.002 0.000 0.192 188 E C 2.219 178.891 176.600 0.120 0.000 0.984 188 E CA 1.261 57.706 56.400 0.075 0.000 0.806 188 E CB -0.350 29.390 29.700 0.066 0.000 0.750 188 E HN 0.453 nan 8.360 nan 0.000 0.458 189 Y N 0.644 120.945 120.300 0.000 0.000 2.293 189 Y HA -0.087 4.461 4.550 -0.002 0.000 0.291 189 Y C 1.953 177.854 175.900 0.000 0.000 1.137 189 Y CA 1.024 59.124 58.100 0.000 0.000 1.202 189 Y CB -0.169 38.292 38.460 0.001 0.000 0.990 189 Y HN -0.024 nan 8.280 nan 0.000 0.537 190 V N 0.854 120.770 119.914 0.003 0.000 2.287 190 V HA -0.361 3.758 4.120 -0.002 0.000 0.248 190 V C 2.183 178.221 176.094 -0.093 0.000 1.053 190 V CA 2.171 64.426 62.300 -0.075 0.000 1.027 190 V CB -0.713 31.103 31.823 -0.011 0.000 0.646 190 V HN 0.447 nan 8.190 nan 0.000 0.447 191 N N 0.167 118.841 118.700 -0.043 0.000 2.043 191 N HA -0.224 4.515 4.740 -0.002 0.000 0.193 191 N C 1.946 177.416 175.510 -0.067 0.000 1.037 191 N CA 1.669 54.695 53.050 -0.040 0.000 0.851 191 N CB -0.485 37.995 38.487 -0.011 0.000 1.027 191 N HN 0.573 nan 8.380 nan 0.000 0.422 192 Q N -0.240 119.520 119.800 -0.068 0.000 2.112 192 Q HA -0.092 4.247 4.340 -0.002 0.000 0.206 192 Q C 1.934 177.841 176.000 -0.155 0.000 0.987 192 Q CA 1.344 57.099 55.803 -0.080 0.000 0.858 192 Q CB -0.032 28.693 28.738 -0.022 0.000 0.905 192 Q HN 0.321 nan 8.270 nan 0.000 0.420 193 M N -0.214 119.220 119.600 -0.276 0.000 2.156 193 M HA -0.100 4.379 4.480 -0.002 0.000 0.264 193 M C 1.495 177.705 176.300 -0.151 0.000 1.067 193 M CA 1.410 56.547 55.300 -0.272 0.000 1.131 193 M CB -1.097 31.265 32.600 -0.397 0.000 1.368 193 M HN 0.256 nan 8.290 nan 0.000 0.416 194 N N 0.103 118.731 118.700 -0.120 0.000 2.223 194 N HA -0.169 4.570 4.740 -0.002 0.000 0.185 194 N C 1.493 176.966 175.510 -0.061 0.000 1.016 194 N CA 0.935 53.939 53.050 -0.076 0.000 0.863 194 N CB -0.015 38.437 38.487 -0.058 0.000 0.983 194 N HN 0.472 nan 8.380 nan 0.000 0.429 195 E N 0.510 120.673 120.200 -0.062 0.000 2.285 195 E HA -0.042 4.307 4.350 -0.002 0.000 0.194 195 E C 1.863 178.434 176.600 -0.047 0.000 0.997 195 E CA 0.211 56.583 56.400 -0.046 0.000 0.845 195 E CB 0.198 29.875 29.700 -0.037 0.000 0.782 195 E HN 0.335 nan 8.360 nan 0.000 0.491 196 L N 0.678 121.864 121.223 -0.060 0.000 2.068 196 L HA -0.105 4.234 4.340 -0.002 0.000 0.204 196 L C 2.640 179.481 176.870 -0.048 0.000 1.076 196 L CA 1.063 55.871 54.840 -0.053 0.000 0.753 196 L CB -0.207 41.813 42.059 -0.065 0.000 0.910 196 L HN 0.079 nan 8.230 nan 0.000 0.439 197 R N 0.022 120.489 120.500 -0.054 0.000 2.103 197 R HA -0.207 4.132 4.340 -0.002 0.000 0.242 197 R C 2.296 178.573 176.300 -0.038 0.000 1.142 197 R CA 1.524 57.598 56.100 -0.045 0.000 0.960 197 R CB -0.227 30.045 30.300 -0.047 0.000 0.858 197 R HN 0.378 nan 8.270 nan 0.000 0.439 198 L N -0.200 121.001 121.223 -0.038 0.000 2.027 198 L HA -0.152 4.188 4.340 -0.002 0.000 0.206 198 L C 2.529 179.379 176.870 -0.034 0.000 1.074 198 L CA 1.364 56.184 54.840 -0.033 0.000 0.745 198 L CB -0.434 41.606 42.059 -0.031 0.000 0.898 198 L HN 0.199 nan 8.230 nan 0.000 0.433 199 S N 0.023 115.701 115.700 -0.037 0.000 2.370 199 S HA -0.199 4.270 4.470 -0.002 0.000 0.226 199 S C 2.166 176.739 174.600 -0.044 0.000 1.033 199 S CA 1.312 59.489 58.200 -0.040 0.000 1.011 199 S CB -0.300 62.878 63.200 -0.038 0.000 0.852 199 S HN 0.506 nan 8.310 nan 0.000 0.457 200 A N 1.373 124.169 122.820 -0.039 0.000 1.873 200 A HA 0.034 4.353 4.320 -0.002 0.000 0.215 200 A C 2.111 179.674 177.584 -0.035 0.000 1.186 200 A CA 1.065 53.080 52.037 -0.037 0.000 0.616 200 A CB -0.687 18.295 19.000 -0.031 0.000 0.823 200 A HN 0.449 nan 8.150 nan 0.000 0.442 201 L N -1.515 119.689 121.223 -0.032 0.000 2.093 201 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 201 L C 2.779 179.630 176.870 -0.031 0.000 1.085 201 L CA 1.402 56.226 54.840 -0.027 0.000 0.755 201 L CB -0.461 41.583 42.059 -0.024 0.000 0.904 201 L HN 0.313 nan 8.230 nan 0.000 0.435 202 R N 0.059 120.538 120.500 -0.036 0.000 2.103 202 R HA -0.174 4.165 4.340 -0.002 0.000 0.234 202 R C 2.199 178.471 176.300 -0.047 0.000 1.132 202 R CA 1.801 57.877 56.100 -0.039 0.000 0.925 202 R CB -0.956 29.319 30.300 -0.043 0.000 0.842 202 R HN 0.061 nan 8.270 nan 0.000 0.430 203 V N 0.921 120.798 119.914 -0.061 0.000 2.282 203 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 203 V C 2.493 178.556 176.094 -0.053 0.000 1.057 203 V CA 2.301 64.553 62.300 -0.079 0.000 1.032 203 V CB -0.662 31.099 31.823 -0.103 0.000 0.645 203 V HN 0.520 nan 8.190 nan 0.000 0.447 204 Q N -0.868 118.910 119.800 -0.037 0.000 2.112 204 Q HA -0.287 4.052 4.340 -0.002 0.000 0.206 204 Q C 2.401 178.392 176.000 -0.015 0.000 0.987 204 Q CA 1.889 57.680 55.803 -0.020 0.000 0.858 204 Q CB -0.098 28.631 28.738 -0.016 0.000 0.905 204 Q HN 0.588 nan 8.270 nan 0.000 0.420 205 Q N -0.101 119.687 119.800 -0.020 0.000 2.046 205 Q HA -0.112 4.227 4.340 -0.002 0.000 0.200 205 Q C 2.147 178.136 176.000 -0.018 0.000 0.975 205 Q CA 1.437 57.230 55.803 -0.017 0.000 0.836 205 Q CB -0.234 28.492 28.738 -0.019 0.000 0.896 205 Q HN 0.496 nan 8.270 nan 0.000 0.428 206 M N -0.405 119.179 119.600 -0.027 0.000 2.082 206 M HA -0.202 4.277 4.480 -0.002 0.000 0.258 206 M C 2.291 178.582 176.300 -0.014 0.000 1.069 206 M CA 1.311 56.595 55.300 -0.028 0.000 1.102 206 M CB -0.424 32.150 32.600 -0.043 0.000 1.336 206 M HN -0.019 nan 8.290 nan 0.000 0.404 207 V N 0.359 120.271 119.914 -0.003 0.000 2.295 207 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 207 V C 2.275 178.386 176.094 0.028 0.000 1.049 207 V CA 1.825 64.143 62.300 0.029 0.000 1.024 207 V CB -0.530 31.318 31.823 0.042 0.000 0.648 207 V HN 0.532 nan 8.190 nan 0.000 0.447 208 M N 0.205 119.815 119.600 0.015 0.000 2.530 208 M HA -0.132 4.347 4.480 -0.002 0.000 0.261 208 M C 1.463 177.764 176.300 0.002 0.000 1.067 208 M CA 1.106 56.415 55.300 0.015 0.000 1.071 208 M CB -0.487 32.118 32.600 0.007 0.000 1.405 208 M HN 0.384 nan 8.290 nan 0.000 0.478 209 N N 0.290 118.982 118.700 -0.013 0.000 2.373 209 N HA 0.194 4.934 4.740 -0.002 0.000 0.181 209 N C 0.291 175.759 175.510 -0.069 0.000 1.082 209 N CA 0.309 53.339 53.050 -0.033 0.000 0.885 209 N CB 0.171 38.638 38.487 -0.033 0.000 0.977 209 N HN 0.318 nan 8.380 nan 0.000 0.462 210 L N -0.373 120.796 121.223 -0.090 0.000 2.456 210 L HA 0.325 4.664 4.340 -0.002 0.000 0.272 210 L C 1.261 177.945 176.870 -0.310 0.000 1.189 210 L CA 0.033 54.727 54.840 -0.244 0.000 0.846 210 L CB 0.703 42.603 42.059 -0.264 0.000 1.111 210 L HN 0.097 nan 8.230 nan 0.000 0.475 211 G N 1.702 110.213 108.800 -0.482 0.000 5.068 211 G HA2 0.244 4.204 3.960 -0.002 0.000 0.218 211 G HA3 0.244 4.204 3.960 -0.002 0.000 0.218 211 G C 0.171 174.946 174.900 -0.207 0.000 0.891 211 G CA 0.407 45.344 45.100 -0.272 0.000 0.776 211 G HN 0.603 nan 8.290 nan 0.000 0.284 212 L N -0.629 120.346 121.223 -0.414 0.000 2.848 212 L HA -0.300 4.039 4.340 -0.002 0.000 0.400 212 L C 1.932 178.766 176.870 -0.061 0.000 2.308 212 L CA 3.226 58.011 54.840 -0.091 0.000 2.916 212 L CB -1.019 41.124 42.059 0.140 0.000 1.824 212 L HN 0.293 nan 8.230 nan 0.000 0.807 213 E N -0.109 120.064 120.200 -0.045 0.000 2.065 213 E HA -0.283 4.066 4.350 -0.002 0.000 0.201 213 E C 1.646 178.218 176.600 -0.047 0.000 1.016 213 E CA 2.494 58.876 56.400 -0.029 0.000 0.818 213 E CB -0.239 29.448 29.700 -0.023 0.000 0.749 213 E HN 0.864 nan 8.360 nan 0.000 0.453 214 Q N -0.210 119.543 119.800 -0.079 0.000 2.331 214 Q HA -0.044 4.295 4.340 -0.002 0.000 0.203 214 Q C 2.100 178.047 176.000 -0.088 0.000 0.944 214 Q CA 0.418 56.176 55.803 -0.076 0.000 0.892 214 Q CB -0.135 28.555 28.738 -0.080 0.000 0.983 214 Q HN 0.328 nan 8.270 nan 0.000 0.482 215 I N 1.243 121.732 120.570 -0.135 0.000 2.830 215 I HA -0.129 4.040 4.170 -0.002 0.000 0.263 215 I C 2.093 178.182 176.117 -0.046 0.000 1.230 215 I CA 0.893 62.121 61.300 -0.119 0.000 1.480 215 I CB -0.746 37.134 38.000 -0.200 0.000 1.095 215 I HN 0.257 nan 8.210 nan 0.000 0.455 216 Q N 0.760 120.540 119.800 -0.034 0.000 2.084 216 Q HA -0.064 4.275 4.340 -0.002 0.000 0.194 216 Q C 2.142 178.136 176.000 -0.010 0.000 0.969 216 Q CA 0.837 56.635 55.803 -0.008 0.000 0.829 216 Q CB 0.140 28.878 28.738 0.000 0.000 0.904 216 Q HN 0.430 nan 8.270 nan 0.000 0.464 217 K N 1.435 121.826 120.400 -0.016 0.000 1.965 217 K HA -0.135 4.184 4.320 -0.002 0.000 0.220 217 K C 0.621 177.213 176.600 -0.013 0.000 1.046 217 K CA 1.544 57.823 56.287 -0.013 0.000 0.974 217 K CB -0.385 32.106 32.500 -0.016 0.000 0.738 217 K HN 0.259 nan 8.250 nan 0.000 0.444 218 N N 0.313 119.002 118.700 -0.018 0.000 3.105 218 N HA 0.282 5.021 4.740 -0.002 0.000 0.256 218 N C -0.182 175.318 175.510 -0.017 0.000 1.174 218 N CA -0.097 52.944 53.050 -0.015 0.000 1.030 218 N CB 1.472 39.949 38.487 -0.016 0.000 1.305 218 N HN 0.160 nan 8.380 nan 0.000 0.509 219 A N 2.745 125.559 122.820 -0.010 0.000 1.850 219 A HA 0.112 4.431 4.320 -0.002 0.000 0.212 219 A C -0.101 177.486 177.584 0.005 0.000 1.208 219 A CA 0.570 52.604 52.037 -0.005 0.000 0.609 219 A CB -1.070 17.930 19.000 0.001 0.000 0.860 219 A HN 0.501 nan 8.150 nan 0.000 0.448 220 P HA -0.189 nan 4.420 nan 0.000 0.218 220 P C 1.593 178.902 177.300 0.014 0.000 1.148 220 P CA 2.234 65.341 63.100 0.013 0.000 0.822 220 P CB -0.468 31.238 31.700 0.009 0.000 0.784 221 T N -1.134 113.424 114.554 0.007 0.000 2.668 221 T HA -0.103 4.246 4.350 -0.002 0.000 0.262 221 T C 2.190 176.894 174.700 0.007 0.000 1.045 221 T CA 0.914 63.016 62.100 0.005 0.000 1.152 221 T CB -1.407 67.460 68.868 -0.002 0.000 0.864 221 T HN 0.004 nan 8.240 nan 0.000 0.419 222 L N 1.089 122.314 121.223 0.003 0.000 2.127 222 L HA -0.098 4.241 4.340 -0.002 0.000 0.211 222 L C 3.017 179.907 176.870 0.034 0.000 1.089 222 L CA 1.900 56.743 54.840 0.005 0.000 0.757 222 L CB -0.651 41.402 42.059 -0.011 0.000 0.899 222 L HN 0.523 nan 8.230 nan 0.000 0.434 223 E N 0.789 121.018 120.200 0.047 0.000 2.005 223 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 223 E C 2.084 178.740 176.600 0.093 0.000 0.987 223 E CA 1.000 57.454 56.400 0.090 0.000 0.814 223 E CB 0.079 29.820 29.700 0.069 0.000 0.772 223 E HN 0.307 nan 8.360 nan 0.000 0.453 224 K N 0.416 120.851 120.400 0.058 0.000 2.360 224 K HA -0.219 4.100 4.320 -0.002 0.000 0.201 224 K C 2.244 178.863 176.600 0.031 0.000 1.046 224 K CA 1.127 57.443 56.287 0.048 0.000 0.940 224 K CB -0.092 32.426 32.500 0.030 0.000 0.748 224 K HN 0.273 nan 8.250 nan 0.000 0.465 225 Q N 0.795 120.607 119.800 0.021 0.000 2.079 225 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 225 Q C 1.973 177.957 176.000 -0.027 0.000 0.974 225 Q CA 1.041 56.842 55.803 -0.003 0.000 0.840 225 Q CB 0.109 28.843 28.738 -0.007 0.000 0.898 225 Q HN 0.309 nan 8.270 nan 0.000 0.430 226 L N 0.836 122.043 121.223 -0.027 0.000 2.240 226 L HA -0.121 4.218 4.340 -0.002 0.000 0.211 226 L C 2.041 178.793 176.870 -0.197 0.000 1.106 226 L CA 0.327 55.082 54.840 -0.142 0.000 0.793 226 L CB -0.335 41.625 42.059 -0.164 0.000 0.927 226 L HN 0.257 nan 8.230 nan 0.000 0.446 227 N N 0.356 119.052 118.700 -0.006 0.000 2.069 227 N HA -0.184 4.555 4.740 -0.002 0.000 0.191 227 N C 1.466 176.966 175.510 -0.016 0.000 1.031 227 N CA 1.373 54.456 53.050 0.057 0.000 0.852 227 N CB -0.445 38.115 38.487 0.121 0.000 1.018 227 N HN 0.415 nan 8.380 nan 0.000 0.423 228 N N 1.467 120.154 118.700 -0.022 0.000 2.080 228 N HA -0.048 4.691 4.740 -0.002 0.000 0.189 228 N C 1.828 177.305 175.510 -0.055 0.000 1.036 228 N CA 1.126 54.160 53.050 -0.027 0.000 0.846 228 N CB -0.580 37.896 38.487 -0.018 0.000 1.015 228 N HN 0.185 nan 8.380 nan 0.000 0.423 229 A N 0.968 123.741 122.820 -0.079 0.000 1.997 229 A HA -0.128 4.191 4.320 -0.002 0.000 0.221 229 A C 2.453 179.965 177.584 -0.121 0.000 1.172 229 A CA 1.599 53.579 52.037 -0.095 0.000 0.645 229 A CB -0.625 18.309 19.000 -0.110 0.000 0.813 229 A HN 0.160 nan 8.150 nan 0.000 0.454 230 V N -0.860 118.952 119.914 -0.172 0.000 2.599 230 V HA -0.105 4.014 4.120 -0.002 0.000 0.245 230 V C 2.228 178.278 176.094 -0.074 0.000 1.046 230 V CA 1.807 64.002 62.300 -0.174 0.000 1.065 230 V CB -0.433 31.186 31.823 -0.339 0.000 0.703 230 V HN 0.499 nan 8.190 nan 0.000 0.464 231 K N -0.012 120.361 120.400 -0.045 0.000 2.211 231 K HA -0.002 4.317 4.320 -0.002 0.000 0.203 231 K C 1.973 178.564 176.600 -0.015 0.000 1.050 231 K CA 1.202 57.483 56.287 -0.010 0.000 0.945 231 K CB -0.127 32.376 32.500 0.005 0.000 0.732 231 K HN 0.399 nan 8.250 nan 0.000 0.451 232 I N 0.919 121.472 120.570 -0.028 0.000 2.193 232 I HA -0.250 3.920 4.170 -0.002 0.000 0.240 232 I C 2.274 178.376 176.117 -0.025 0.000 1.084 232 I CA 0.828 62.114 61.300 -0.025 0.000 1.365 232 I CB -0.122 37.859 38.000 -0.031 0.000 1.064 232 I HN 0.168 nan 8.210 nan 0.000 0.410 233 L N 0.489 121.689 121.223 -0.037 0.000 2.129 233 L HA -0.308 4.031 4.340 -0.002 0.000 0.212 233 L C 2.503 179.361 176.870 -0.020 0.000 1.087 233 L CA 1.769 56.589 54.840 -0.034 0.000 0.757 233 L CB -0.237 41.792 42.059 -0.050 0.000 0.896 233 L HN 0.390 nan 8.230 nan 0.000 0.434 234 Q N -0.589 119.203 119.800 -0.014 0.000 2.083 234 Q HA -0.221 4.118 4.340 -0.002 0.000 0.198 234 Q C 2.319 178.320 176.000 0.003 0.000 0.969 234 Q CA 1.271 57.074 55.803 -0.001 0.000 0.838 234 Q CB 0.008 28.750 28.738 0.007 0.000 0.900 234 Q HN 0.311 nan 8.270 nan 0.000 0.436 235 R N 0.107 120.607 120.500 0.000 0.000 2.097 235 R HA -0.155 4.184 4.340 -0.002 0.000 0.236 235 R C 2.126 178.429 176.300 0.004 0.000 1.135 235 R CA 1.906 58.008 56.100 0.003 0.000 0.934 235 R CB -0.068 30.232 30.300 0.000 0.000 0.846 235 R HN 0.196 nan 8.270 nan 0.000 0.431 236 R N 0.188 120.687 120.500 -0.001 0.000 2.193 236 R HA -0.139 4.200 4.340 -0.002 0.000 0.229 236 R C 2.373 178.675 176.300 0.004 0.000 1.110 236 R CA 0.953 57.052 56.100 -0.001 0.000 0.988 236 R CB -0.267 30.025 30.300 -0.013 0.000 0.871 236 R HN 0.407 nan 8.270 nan 0.000 0.458 237 Q N 1.714 121.516 119.800 0.004 0.000 2.020 237 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 237 Q C 0.806 176.818 176.000 0.020 0.000 0.982 237 Q CA 1.370 57.178 55.803 0.009 0.000 0.838 237 Q CB -0.012 28.730 28.738 0.007 0.000 0.899 237 Q HN 0.337 nan 8.270 nan 0.000 0.423 238 I N 1.920 122.501 120.570 0.019 0.000 2.382 238 I HA 0.087 4.256 4.170 -0.002 0.000 0.297 238 I C 1.120 177.254 176.117 0.029 0.000 1.172 238 I CA 0.385 61.699 61.300 0.023 0.000 1.825 238 I CB -0.101 37.910 38.000 0.018 0.000 1.509 238 I HN 0.200 nan 8.210 nan 0.000 0.842 239 R N 3.209 123.735 120.500 0.043 0.000 2.344 239 R HA 0.245 4.584 4.340 -0.002 0.000 0.186 239 R C -0.183 176.180 176.300 0.105 0.000 0.603 239 R CA -0.246 55.890 56.100 0.059 0.000 0.827 239 R CB 0.405 30.734 30.300 0.048 0.000 1.419 239 R HN 0.340 nan 8.270 nan 0.000 0.489 240 I N 1.520 122.150 120.570 0.101 0.000 2.638 240 I HA 0.045 4.214 4.170 -0.002 0.000 0.286 240 I C 1.460 177.666 176.117 0.147 0.000 1.088 240 I CA -0.123 61.276 61.300 0.165 0.000 1.397 240 I CB 1.208 39.274 38.000 0.109 0.000 1.414 240 I HN 0.173 nan 8.210 nan 0.000 0.566 241 E N 3.411 123.724 120.200 0.188 0.000 1.964 241 E HA -0.205 4.145 4.350 -0.002 0.000 0.203 241 E C 0.228 176.823 176.600 -0.009 0.000 0.952 241 E CA 1.003 57.381 56.400 -0.036 0.000 0.892 241 E CB -0.157 29.339 29.700 -0.339 0.000 0.831 241 E HN 0.649 nan 8.360 nan 0.000 0.548 242 D N 0.661 121.054 120.400 -0.012 0.000 2.433 242 D HA -0.041 4.598 4.640 -0.002 0.000 0.274 242 D C -1.915 174.398 176.300 0.021 0.000 1.344 242 D CA -0.751 53.249 54.000 -0.000 0.000 0.989 242 D CB 0.742 41.547 40.800 0.007 0.000 1.116 242 D HN 0.023 nan 8.370 nan 0.000 0.533 243 P HA -0.105 nan 4.420 nan 0.000 0.223 243 P C 1.319 178.629 177.300 0.017 0.000 1.140 243 P CA 1.105 64.215 63.100 0.017 0.000 0.783 243 P CB 0.146 31.851 31.700 0.009 0.000 0.759 244 G N -0.597 108.212 108.800 0.016 0.000 2.418 244 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 244 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 244 G C 1.491 176.404 174.900 0.020 0.000 1.158 244 G CA 0.630 45.739 45.100 0.015 0.000 0.771 244 G HN 0.195 nan 8.290 nan 0.000 0.545 245 V N 0.263 120.194 119.914 0.029 0.000 2.649 245 V HA 0.053 4.172 4.120 -0.002 0.000 0.248 245 V C 2.585 178.699 176.094 0.033 0.000 1.054 245 V CA 1.289 63.609 62.300 0.033 0.000 1.073 245 V CB -0.286 31.566 31.823 0.048 0.000 0.699 245 V HN 0.347 nan 8.190 nan 0.000 0.463 246 R N 0.451 120.974 120.500 0.037 0.000 2.241 246 R HA -0.124 4.215 4.340 -0.002 0.000 0.224 246 R C 2.043 178.357 176.300 0.024 0.000 1.101 246 R CA 1.296 57.416 56.100 0.034 0.000 0.995 246 R CB -0.167 30.155 30.300 0.036 0.000 0.870 246 R HN 0.527 nan 8.270 nan 0.000 0.463 247 A N 0.412 123.244 122.820 0.021 0.000 1.861 247 A HA -0.113 4.206 4.320 -0.002 0.000 0.212 247 A C 1.945 179.538 177.584 0.015 0.000 1.199 247 A CA 0.748 52.794 52.037 0.016 0.000 0.613 247 A CB -0.287 18.721 19.000 0.014 0.000 0.846 247 A HN 0.400 nan 8.150 nan 0.000 0.446 248 Q N -0.180 119.629 119.800 0.015 0.000 2.096 248 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 248 Q C 1.983 177.991 176.000 0.013 0.000 0.982 248 Q CA 1.772 57.583 55.803 0.013 0.000 0.850 248 Q CB -0.430 28.316 28.738 0.013 0.000 0.901 248 Q HN 0.444 nan 8.270 nan 0.000 0.422 249 V N 0.820 120.742 119.914 0.014 0.000 2.626 249 V HA -0.248 3.871 4.120 -0.002 0.000 0.252 249 V C 2.156 178.257 176.094 0.013 0.000 1.067 249 V CA 1.599 63.906 62.300 0.012 0.000 1.081 249 V CB -0.852 30.979 31.823 0.012 0.000 0.686 249 V HN 0.409 nan 8.190 nan 0.000 0.468 250 A N 0.746 123.575 122.820 0.015 0.000 1.898 250 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 250 A C 2.537 180.131 177.584 0.015 0.000 1.181 250 A CA 2.325 54.371 52.037 0.015 0.000 0.620 250 A CB -0.872 18.137 19.000 0.015 0.000 0.819 250 A HN 0.612 nan 8.150 nan 0.000 0.442 251 T N -3.260 111.303 114.554 0.014 0.000 2.737 251 T HA -0.130 4.219 4.350 -0.002 0.000 0.265 251 T C 1.837 176.547 174.700 0.015 0.000 1.038 251 T CA 2.144 64.252 62.100 0.014 0.000 1.144 251 T CB -1.077 67.798 68.868 0.012 0.000 0.866 251 T HN 0.276 nan 8.240 nan 0.000 0.434 252 T N 2.527 117.089 114.554 0.014 0.000 2.759 252 T HA 0.024 4.373 4.350 -0.002 0.000 0.269 252 T C 1.855 176.566 174.700 0.019 0.000 1.042 252 T CA 0.953 63.062 62.100 0.014 0.000 1.140 252 T CB -0.478 68.396 68.868 0.010 0.000 0.864 252 T HN 0.130 nan 8.240 nan 0.000 0.455 253 L N 1.709 122.942 121.223 0.018 0.000 2.042 253 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 253 L C 3.001 179.894 176.870 0.037 0.000 1.076 253 L CA 2.515 57.369 54.840 0.023 0.000 0.749 253 L CB -1.699 40.372 42.059 0.020 0.000 0.893 253 L HN 0.511 nan 8.230 nan 0.000 0.432 254 T N -4.856 109.718 114.554 0.033 0.000 2.803 254 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 254 T C 1.793 176.519 174.700 0.044 0.000 1.052 254 T CA 1.869 63.991 62.100 0.038 0.000 1.136 254 T CB -0.626 68.257 68.868 0.025 0.000 0.864 254 T HN 0.225 nan 8.240 nan 0.000 0.467 255 T N 1.611 116.188 114.554 0.038 0.000 2.737 255 T HA -0.023 4.326 4.350 -0.002 0.000 0.265 255 T C 2.095 176.833 174.700 0.063 0.000 1.038 255 T CA 1.351 63.475 62.100 0.040 0.000 1.144 255 T CB -0.584 68.301 68.868 0.028 0.000 0.866 255 T HN 0.385 nan 8.240 nan 0.000 0.434 256 V N 0.890 120.843 119.914 0.064 0.000 2.759 256 V HA -0.039 4.080 4.120 -0.002 0.000 0.256 256 V C 2.076 178.284 176.094 0.189 0.000 1.080 256 V CA 1.796 64.148 62.300 0.086 0.000 1.101 256 V CB -0.666 31.175 31.823 0.030 0.000 0.698 256 V HN 0.358 nan 8.190 nan 0.000 0.477 257 S N 0.121 115.932 115.700 0.185 0.000 2.603 257 S HA -0.023 4.446 4.470 -0.002 0.000 0.229 257 S C 1.606 176.340 174.600 0.223 0.000 0.972 257 S CA 0.928 59.309 58.200 0.300 0.000 0.935 257 S CB -0.269 63.030 63.200 0.166 0.000 0.769 257 S HN 0.808 nan 8.310 nan 0.000 0.536 258 Q N -0.161 119.727 119.800 0.147 0.000 2.403 258 Q HA -0.018 4.321 4.340 -0.002 0.000 0.203 258 Q C 1.413 177.407 176.000 -0.010 0.000 0.932 258 Q CA 0.247 56.063 55.803 0.022 0.000 0.945 258 Q CB -0.282 28.471 28.738 0.025 0.000 1.045 258 Q HN 0.942 nan 8.270 nan 0.000 0.511 259 Y N 0.090 120.401 120.300 0.018 0.000 2.283 259 Y HA -0.283 4.267 4.550 -0.001 0.000 0.285 259 Y C 2.287 178.208 175.900 0.035 0.000 1.176 259 Y CA 1.211 59.329 58.100 0.030 0.000 1.229 259 Y CB -0.871 37.604 38.460 0.025 0.000 0.975 259 Y HN 0.084 nan 8.280 nan 0.000 0.537 260 S N -0.340 114.834 115.700 -0.875 0.000 2.399 260 S HA -0.199 4.270 4.470 -0.002 0.000 0.231 260 S C 1.364 175.826 174.600 -0.230 0.000 1.022 260 S CA 1.222 59.056 58.200 -0.610 0.000 0.983 260 S CB -0.451 62.371 63.200 -0.629 0.000 0.803 260 S HN 0.571 nan 8.310 nan 0.000 0.480 261 D N 1.653 121.955 120.400 -0.164 0.000 2.137 261 D HA 0.030 4.669 4.640 -0.002 0.000 0.202 261 D C 1.892 178.168 176.300 -0.039 0.000 0.970 261 D CA 0.636 54.586 54.000 -0.083 0.000 0.837 261 D CB -0.621 40.139 40.800 -0.067 0.000 0.981 261 D HN 0.361 nan 8.370 nan 0.000 0.475 262 L N 0.901 122.120 121.223 -0.006 0.000 2.261 262 L HA -0.106 4.233 4.340 -0.002 0.000 0.216 262 L C 1.845 178.804 176.870 0.148 0.000 1.114 262 L CA 1.199 56.068 54.840 0.047 0.000 0.777 262 L CB -0.513 41.616 42.059 0.117 0.000 0.910 262 L HN 0.002 nan 8.230 nan 0.000 0.440 263 L N -1.322 119.965 121.223 0.107 0.000 2.127 263 L HA 0.007 4.346 4.340 -0.002 0.000 0.203 263 L C 2.615 179.546 176.870 0.101 0.000 1.080 263 L CA 0.843 55.768 54.840 0.141 0.000 0.768 263 L CB -0.840 41.253 42.059 0.057 0.000 0.924 263 L HN 0.281 nan 8.230 nan 0.000 0.444 264 A N 0.419 123.254 122.820 0.025 0.000 1.933 264 A HA -0.151 4.169 4.320 -0.002 0.000 0.218 264 A C 2.248 179.833 177.584 0.001 0.000 1.175 264 A CA 1.322 53.362 52.037 0.005 0.000 0.628 264 A CB -0.654 18.331 19.000 -0.026 0.000 0.814 264 A HN 0.326 nan 8.150 nan 0.000 0.444 265 L N -2.269 118.935 121.223 -0.032 0.000 1.994 265 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 265 L C 2.619 179.434 176.870 -0.092 0.000 1.071 265 L CA 1.862 56.640 54.840 -0.105 0.000 0.745 265 L CB -0.973 40.963 42.059 -0.205 0.000 0.892 265 L HN 0.463 nan 8.230 nan 0.000 0.431 266 Y N 0.331 120.623 120.300 -0.013 0.000 2.207 266 Y HA -0.303 4.246 4.550 -0.001 0.000 0.287 266 Y C 2.901 178.798 175.900 -0.005 0.000 1.156 266 Y CA 1.307 59.403 58.100 -0.007 0.000 1.182 266 Y CB -0.197 38.263 38.460 -0.000 0.000 0.979 266 Y HN 0.247 nan 8.280 nan 0.000 0.521 267 Q N -0.093 119.795 119.800 0.146 0.000 1.993 267 Q HA -0.275 4.064 4.340 -0.002 0.000 0.202 267 Q C 2.253 178.285 176.000 0.054 0.000 0.984 267 Q CA 1.860 57.712 55.803 0.083 0.000 0.837 267 Q CB -0.293 28.477 28.738 0.053 0.000 0.902 267 Q HN 0.572 nan 8.270 nan 0.000 0.423 268 Q N 0.489 120.306 119.800 0.029 0.000 2.112 268 Q HA -0.242 4.097 4.340 -0.002 0.000 0.206 268 Q C 1.879 177.887 176.000 0.014 0.000 0.987 268 Q CA 1.432 57.242 55.803 0.012 0.000 0.858 268 Q CB -0.202 28.528 28.738 -0.013 0.000 0.905 268 Q HN 0.352 nan 8.270 nan 0.000 0.420 269 D N 0.079 120.486 120.400 0.011 0.000 2.149 269 D HA -0.150 4.489 4.640 -0.002 0.000 0.198 269 D C 1.948 178.274 176.300 0.042 0.000 0.990 269 D CA 1.734 55.742 54.000 0.012 0.000 0.839 269 D CB -0.052 40.755 40.800 0.011 0.000 0.948 269 D HN 0.280 nan 8.370 nan 0.000 0.460 270 S N -0.707 115.030 115.700 0.062 0.000 2.446 270 S HA -0.010 4.459 4.470 -0.002 0.000 0.225 270 S C 1.789 176.422 174.600 0.055 0.000 1.016 270 S CA 0.358 58.593 58.200 0.060 0.000 0.943 270 S CB -0.243 62.993 63.200 0.061 0.000 0.786 270 S HN 0.278 nan 8.310 nan 0.000 0.508 271 E N 0.817 121.049 120.200 0.053 0.000 2.274 271 E HA 0.100 4.449 4.350 -0.002 0.000 0.194 271 E C 1.635 178.293 176.600 0.097 0.000 0.996 271 E CA 1.006 57.443 56.400 0.062 0.000 0.840 271 E CB -0.171 29.560 29.700 0.052 0.000 0.772 271 E HN 0.618 nan 8.360 nan 0.000 0.491 272 I N -0.145 120.470 120.570 0.074 0.000 2.810 272 I HA -0.110 4.059 4.170 -0.002 0.000 0.262 272 I C 2.099 178.265 176.117 0.082 0.000 1.131 272 I CA 0.229 61.572 61.300 0.071 0.000 1.453 272 I CB 0.138 38.138 38.000 0.000 0.000 1.161 272 I HN -0.050 nan 8.210 nan 0.000 0.444 273 S N 1.894 117.630 115.700 0.060 0.000 2.383 273 S HA -0.183 4.286 4.470 -0.002 0.000 0.229 273 S C 1.793 176.437 174.600 0.074 0.000 1.030 273 S CA 1.911 60.145 58.200 0.056 0.000 1.002 273 S CB -0.569 62.659 63.200 0.047 0.000 0.829 273 S HN 0.579 nan 8.310 nan 0.000 0.467 274 N N 1.298 120.046 118.700 0.080 0.000 2.171 274 N HA -0.198 4.541 4.740 -0.002 0.000 0.184 274 N C 1.622 177.194 175.510 0.103 0.000 1.021 274 N CA 1.366 54.457 53.050 0.069 0.000 0.854 274 N CB -0.951 37.564 38.487 0.046 0.000 0.994 274 N HN 0.413 nan 8.380 nan 0.000 0.426 275 H N 1.661 120.742 119.070 0.017 0.000 2.267 275 H HA 0.033 4.588 4.556 -0.002 0.000 0.297 275 H C 2.248 177.589 175.328 0.022 0.000 1.080 275 H CA 1.452 57.510 56.048 0.017 0.000 1.278 275 H CB -0.504 29.267 29.762 0.015 0.000 1.365 275 H HN 0.160 nan 8.280 nan 0.000 0.489 276 L N 0.510 121.859 121.223 0.209 0.000 2.129 276 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 276 L C 2.873 179.808 176.870 0.108 0.000 1.087 276 L CA 1.623 56.530 54.840 0.113 0.000 0.757 276 L CB -0.417 41.673 42.059 0.053 0.000 0.896 276 L HN 0.440 nan 8.230 nan 0.000 0.434 277 Q N -0.551 119.307 119.800 0.098 0.000 2.079 277 Q HA -0.186 4.153 4.340 -0.002 0.000 0.200 277 Q C 2.012 178.055 176.000 0.071 0.000 0.974 277 Q CA 2.088 57.933 55.803 0.071 0.000 0.840 277 Q CB 0.042 28.814 28.738 0.055 0.000 0.898 277 Q HN 0.398 nan 8.270 nan 0.000 0.430 278 T N 1.994 116.593 114.554 0.074 0.000 2.635 278 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 278 T C 1.855 176.596 174.700 0.069 0.000 1.040 278 T CA 1.651 63.782 62.100 0.052 0.000 1.156 278 T CB -0.338 68.538 68.868 0.014 0.000 0.863 278 T HN 0.278 nan 8.240 nan 0.000 0.430 279 L N 0.841 122.129 121.223 0.107 0.000 2.127 279 L HA -0.097 4.242 4.340 -0.002 0.000 0.211 279 L C 2.997 179.921 176.870 0.091 0.000 1.089 279 L CA 1.134 56.033 54.840 0.099 0.000 0.757 279 L CB -0.756 41.376 42.059 0.122 0.000 0.899 279 L HN 0.243 nan 8.230 nan 0.000 0.434 280 A N -0.324 122.552 122.820 0.093 0.000 2.070 280 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 280 A C 2.224 179.866 177.584 0.098 0.000 1.159 280 A CA 1.373 53.469 52.037 0.099 0.000 0.656 280 A CB -0.281 18.766 19.000 0.078 0.000 0.800 280 A HN 0.552 nan 8.150 nan 0.000 0.453 281 Q N -0.639 119.207 119.800 0.077 0.000 2.250 281 Q HA -0.028 4.311 4.340 -0.002 0.000 0.200 281 Q C 1.413 177.455 176.000 0.069 0.000 0.941 281 Q CA 0.793 56.636 55.803 0.067 0.000 0.872 281 Q CB -0.116 28.650 28.738 0.048 0.000 0.965 281 Q HN 0.593 nan 8.270 nan 0.000 0.480 282 N N 1.227 119.963 118.700 0.059 0.000 2.244 282 N HA -0.106 4.633 4.740 -0.002 0.000 0.183 282 N C 1.278 176.815 175.510 0.044 0.000 1.016 282 N CA 0.831 53.905 53.050 0.040 0.000 0.866 282 N CB -0.266 38.235 38.487 0.024 0.000 0.980 282 N HN 0.252 nan 8.380 nan 0.000 0.430 283 N N 1.599 120.353 118.700 0.091 0.000 2.104 283 N HA -0.059 4.680 4.740 -0.002 0.000 0.190 283 N C 1.905 177.579 175.510 0.272 0.000 1.024 283 N CA 0.468 53.611 53.050 0.155 0.000 0.853 283 N CB -0.354 38.375 38.487 0.402 0.000 1.008 283 N HN 0.327 nan 8.380 nan 0.000 0.424 284 I N 1.247 121.951 120.570 0.222 0.000 2.068 284 I HA -0.348 3.821 4.170 -0.002 0.000 0.238 284 I C 2.360 178.573 176.117 0.161 0.000 1.046 284 I CA 1.699 63.114 61.300 0.191 0.000 1.306 284 I CB -0.577 37.489 38.000 0.111 0.000 1.023 284 I HN 0.092 nan 8.210 nan 0.000 0.399 285 A N -0.165 122.712 122.820 0.096 0.000 1.940 285 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 285 A C 2.273 179.891 177.584 0.058 0.000 1.176 285 A CA 1.733 53.810 52.037 0.068 0.000 0.631 285 A CB -0.672 18.352 19.000 0.040 0.000 0.814 285 A HN 0.542 nan 8.150 nan 0.000 0.446 286 Q N -1.613 118.192 119.800 0.009 0.000 2.020 286 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 286 Q C 1.868 177.845 176.000 -0.038 0.000 0.982 286 Q CA 1.603 57.356 55.803 -0.083 0.000 0.838 286 Q CB -0.299 28.282 28.738 -0.260 0.000 0.899 286 Q HN 0.686 nan 8.270 nan 0.000 0.423 287 F N 0.451 120.451 119.950 0.084 0.000 2.216 287 F HA -0.176 4.350 4.527 -0.002 0.000 0.300 287 F C 2.304 178.192 175.800 0.148 0.000 1.085 287 F CA 1.057 59.136 58.000 0.131 0.000 1.326 287 F CB -0.622 38.429 39.000 0.085 0.000 1.027 287 F HN 0.085 nan 8.300 nan 0.000 0.497 288 A N -0.780 122.197 122.820 0.262 0.000 1.898 288 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 288 A C 2.260 179.919 177.584 0.125 0.000 1.181 288 A CA 1.311 53.445 52.037 0.162 0.000 0.620 288 A CB -0.577 18.489 19.000 0.110 0.000 0.819 288 A HN 0.257 nan 8.150 nan 0.000 0.442 289 Q N -1.428 118.443 119.800 0.117 0.000 2.079 289 Q HA -0.133 4.206 4.340 -0.002 0.000 0.200 289 Q C 1.886 177.948 176.000 0.103 0.000 0.974 289 Q CA 1.507 57.361 55.803 0.085 0.000 0.840 289 Q CB -0.487 28.292 28.738 0.069 0.000 0.898 289 Q HN 0.696 nan 8.270 nan 0.000 0.430 290 F N 1.336 121.300 119.950 0.024 0.000 2.031 290 F HA -0.262 4.264 4.527 -0.002 0.000 0.295 290 F C 2.630 178.461 175.800 0.052 0.000 1.133 290 F CA 2.170 60.189 58.000 0.031 0.000 1.188 290 F CB -0.830 38.191 39.000 0.036 0.000 0.974 290 F HN 0.147 nan 8.300 nan 0.000 0.473 291 S N -0.777 114.904 115.700 -0.032 0.000 2.359 291 S HA -0.278 4.191 4.470 -0.002 0.000 0.224 291 S C 2.324 176.823 174.600 -0.169 0.000 1.035 291 S CA 1.710 59.820 58.200 -0.150 0.000 1.018 291 S CB -1.432 61.812 63.200 0.075 0.000 0.876 291 S HN 0.533 nan 8.310 nan 0.000 0.448 292 S N 1.400 117.057 115.700 -0.071 0.000 2.400 292 S HA -0.158 4.311 4.470 -0.002 0.000 0.232 292 S C 1.809 176.351 174.600 -0.097 0.000 1.025 292 S CA 1.514 59.678 58.200 -0.060 0.000 0.993 292 S CB -0.620 62.572 63.200 -0.014 0.000 0.808 292 S HN 0.755 nan 8.310 nan 0.000 0.478 293 E N -0.234 119.879 120.200 -0.145 0.000 2.299 293 E HA 0.011 4.360 4.350 -0.002 0.000 0.193 293 E C 1.985 178.460 176.600 -0.208 0.000 0.998 293 E CA 0.731 57.044 56.400 -0.145 0.000 0.851 293 E CB 0.086 29.713 29.700 -0.121 0.000 0.795 293 E HN 0.403 nan 8.360 nan 0.000 0.492 294 V N 0.661 120.381 119.914 -0.325 0.000 2.323 294 V HA -0.210 3.909 4.120 -0.002 0.000 0.244 294 V C 2.204 178.186 176.094 -0.186 0.000 1.041 294 V CA 1.600 63.715 62.300 -0.308 0.000 1.025 294 V CB -0.373 31.204 31.823 -0.411 0.000 0.656 294 V HN 0.181 nan 8.190 nan 0.000 0.451 295 S N -0.361 115.247 115.700 -0.153 0.000 2.359 295 S HA -0.370 4.099 4.470 -0.002 0.000 0.223 295 S C 2.025 176.574 174.600 -0.084 0.000 1.039 295 S CA 2.252 60.392 58.200 -0.100 0.000 1.042 295 S CB -0.436 62.719 63.200 -0.075 0.000 0.915 295 S HN 0.695 nan 8.310 nan 0.000 0.439 296 Q N 0.069 119.821 119.800 -0.080 0.000 2.096 296 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 296 Q C 2.169 178.134 176.000 -0.059 0.000 0.982 296 Q CA 1.315 57.085 55.803 -0.055 0.000 0.850 296 Q CB -0.180 28.532 28.738 -0.044 0.000 0.901 296 Q HN 0.422 nan 8.270 nan 0.000 0.422 297 L N -0.301 120.865 121.223 -0.094 0.000 2.072 297 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 297 L C 2.193 178.958 176.870 -0.174 0.000 1.079 297 L CA 1.157 55.923 54.840 -0.124 0.000 0.752 297 L CB -0.508 41.460 42.059 -0.152 0.000 0.906 297 L HN 0.076 nan 8.230 nan 0.000 0.436 298 V N 0.106 119.927 119.914 -0.155 0.000 2.324 298 V HA -0.342 3.777 4.120 -0.002 0.000 0.250 298 V C 2.306 178.339 176.094 -0.101 0.000 1.060 298 V CA 2.035 64.249 62.300 -0.143 0.000 1.042 298 V CB -0.780 30.980 31.823 -0.105 0.000 0.650 298 V HN 0.478 nan 8.190 nan 0.000 0.450 299 D N 0.170 120.531 120.400 -0.065 0.000 2.077 299 D HA -0.149 4.490 4.640 -0.002 0.000 0.193 299 D C 2.225 178.528 176.300 0.005 0.000 0.989 299 D CA 2.119 56.103 54.000 -0.026 0.000 0.831 299 D CB -0.663 40.127 40.800 -0.017 0.000 0.979 299 D HN 0.420 nan 8.370 nan 0.000 0.449 300 T N 1.095 115.662 114.554 0.022 0.000 2.896 300 T HA -0.148 4.201 4.350 -0.002 0.000 0.270 300 T C 2.027 176.863 174.700 0.226 0.000 1.104 300 T CA 0.671 62.845 62.100 0.123 0.000 1.115 300 T CB -0.112 68.856 68.868 0.168 0.000 0.843 300 T HN 0.239 nan 8.240 nan 0.000 0.523 301 I N 0.022 120.614 120.570 0.037 0.000 2.867 301 I HA 0.063 4.232 4.170 -0.002 0.000 0.265 301 I C 2.230 178.394 176.117 0.078 0.000 1.162 301 I CA 0.756 62.076 61.300 0.034 0.000 1.471 301 I CB -0.060 37.768 38.000 -0.287 0.000 1.123 301 I HN 0.193 nan 8.210 nan 0.000 0.440 302 E N 0.738 120.954 120.200 0.027 0.000 2.489 302 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 302 E C 1.889 178.511 176.600 0.038 0.000 1.057 302 E CA 0.341 56.756 56.400 0.025 0.000 0.866 302 E CB 0.536 30.237 29.700 0.001 0.000 0.916 302 E HN 0.453 nan 8.360 nan 0.000 0.500 303 L N -0.037 121.219 121.223 0.056 0.000 2.467 303 L HA 0.180 4.519 4.340 -0.002 0.000 0.213 303 L C 2.274 179.180 176.870 0.060 0.000 1.053 303 L CA 0.321 55.190 54.840 0.049 0.000 0.847 303 L CB 0.252 42.337 42.059 0.044 0.000 1.075 303 L HN -0.126 nan 8.230 nan 0.000 0.479 304 R N 0.096 120.655 120.500 0.098 0.000 2.276 304 R HA -0.097 4.242 4.340 -0.002 0.000 0.203 304 R C 1.710 178.054 176.300 0.073 0.000 1.017 304 R CA 0.834 56.983 56.100 0.081 0.000 1.010 304 R CB -0.301 30.064 30.300 0.109 0.000 0.900 304 R HN 0.439 nan 8.270 nan 0.000 0.469 305 N N 0.499 119.253 118.700 0.089 0.000 2.550 305 N HA -0.090 4.649 4.740 -0.002 0.000 0.186 305 N C -0.349 175.185 175.510 0.040 0.000 1.110 305 N CA 0.596 53.689 53.050 0.070 0.000 0.912 305 N CB 0.387 38.915 38.487 0.070 0.000 0.968 305 N HN 0.421 nan 8.380 nan 0.000 0.448 306 Q N 0.000 119.819 119.800 0.032 0.000 2.315 306 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 306 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 306 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481