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 1xb2_1_B DATA FIRST_RESID 56 DATA SEQUENCE SASSKELLMK LRRKTGYSFI NCKKALETCG GDLKQAESWL HKQAQKEGWS DATA SEQUENCE KAARLHGRKT KEGLIGLLQE GDTTVLVEVN CETDFVSRNL KFQQLVQQVA DATA SEQUENCE LGTLLHCQNL KDQLSTYSKG FLNSSELSEL PAGPEREGSL KDQLALAIGK DATA SEQUENCE LGENMILKRA AWVKVPAGFY VGSYVHGAMH SPSLHNLVLG KYGALVICET DATA SEQUENCE SELKANLADL GRRLGQHVVG MAPLSVGSLD DEPGGEAETK MLSQPYLLDP DATA SEQUENCE SITLGQYVQP HGVSVVDFVR FECGEG 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.601 174.600 0.002 0.000 1.055 56 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 56 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 57 A N 1.047 123.869 122.820 0.002 0.000 1.929 57 A HA 0.174 4.494 4.320 -0.001 0.000 0.216 57 A C 2.280 179.869 177.584 0.008 0.000 1.176 57 A CA 2.023 54.063 52.037 0.005 0.000 0.628 57 A CB -1.268 17.735 19.000 0.004 0.000 0.816 57 A HN 1.245 nan 8.150 nan 0.000 0.444 58 S N 0.262 115.965 115.700 0.005 0.000 2.368 58 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 58 S C 2.358 176.963 174.600 0.008 0.000 1.029 58 S CA 2.116 60.319 58.200 0.006 0.000 0.988 58 S CB -0.473 62.729 63.200 0.002 0.000 0.838 58 S HN 0.845 nan 8.310 nan 0.000 0.462 59 S N 0.891 116.595 115.700 0.006 0.000 2.387 59 S HA -0.023 4.447 4.470 -0.001 0.000 0.226 59 S C 1.934 176.546 174.600 0.019 0.000 1.026 59 S CA 1.193 59.398 58.200 0.007 0.000 0.972 59 S CB -0.596 62.605 63.200 0.002 0.000 0.814 59 S HN 0.610 nan 8.310 nan 0.000 0.477 60 K N 1.013 121.425 120.400 0.021 0.000 2.063 60 K HA -0.165 4.155 4.320 -0.001 0.000 0.208 60 K C 2.247 178.874 176.600 0.045 0.000 1.048 60 K CA 1.676 57.983 56.287 0.034 0.000 0.928 60 K CB -0.234 32.279 32.500 0.022 0.000 0.713 60 K HN 0.315 nan 8.250 nan 0.000 0.442 61 E N 0.936 121.155 120.200 0.032 0.000 2.077 61 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 61 E C 1.893 178.513 176.600 0.033 0.000 0.989 61 E CA 1.141 57.560 56.400 0.032 0.000 0.800 61 E CB -0.169 29.544 29.700 0.022 0.000 0.746 61 E HN 0.345 nan 8.360 nan 0.000 0.452 62 L N -0.226 121.012 121.223 0.026 0.000 2.056 62 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 62 L C 2.399 179.285 176.870 0.027 0.000 1.078 62 L CA 0.779 55.631 54.840 0.020 0.000 0.749 62 L CB -0.500 41.565 42.059 0.009 0.000 0.901 62 L HN 0.242 nan 8.230 nan 0.000 0.433 63 L N -0.532 120.717 121.223 0.044 0.000 2.017 63 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 63 L C 2.449 179.365 176.870 0.077 0.000 1.073 63 L CA 1.833 56.714 54.840 0.067 0.000 0.745 63 L CB -0.455 41.669 42.059 0.110 0.000 0.894 63 L HN 0.200 nan 8.230 nan 0.000 0.432 64 M N -0.295 119.367 119.600 0.104 0.000 2.132 64 M HA -0.194 4.286 4.480 -0.001 0.000 0.263 64 M C 2.299 178.622 176.300 0.039 0.000 1.065 64 M CA 1.824 57.191 55.300 0.111 0.000 1.122 64 M CB -0.505 32.166 32.600 0.119 0.000 1.365 64 M HN 0.257 nan 8.290 nan 0.000 0.411 65 K N -0.671 119.748 120.400 0.032 0.000 2.097 65 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 65 K C 1.816 178.419 176.600 0.005 0.000 1.049 65 K CA 1.395 57.693 56.287 0.018 0.000 0.933 65 K CB -0.325 32.187 32.500 0.019 0.000 0.717 65 K HN 0.349 nan 8.250 nan 0.000 0.442 66 L N 0.993 122.216 121.223 0.001 0.000 2.156 66 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 66 L C 2.235 179.085 176.870 -0.033 0.000 1.095 66 L CA 1.468 56.305 54.840 -0.005 0.000 0.770 66 L CB -0.463 41.595 42.059 -0.002 0.000 0.914 66 L HN 0.076 nan 8.230 nan 0.000 0.439 67 R N -0.016 120.429 120.500 -0.092 0.000 2.062 67 R HA -0.098 4.241 4.340 -0.001 0.000 0.231 67 R C 2.355 178.571 176.300 -0.140 0.000 1.136 67 R CA 1.762 57.734 56.100 -0.214 0.000 0.948 67 R CB -0.471 29.556 30.300 -0.455 0.000 0.845 67 R HN 0.297 nan 8.270 nan 0.000 0.430 68 R N 0.232 120.685 120.500 -0.078 0.000 2.105 68 R HA -0.100 4.240 4.340 -0.001 0.000 0.239 68 R C 2.223 178.504 176.300 -0.032 0.000 1.135 68 R CA 1.463 57.538 56.100 -0.042 0.000 0.967 68 R CB -0.284 30.011 30.300 -0.009 0.000 0.861 68 R HN 0.125 nan 8.270 nan 0.000 0.442 69 K N 0.170 120.561 120.400 -0.016 0.000 2.062 69 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 69 K C 1.962 178.571 176.600 0.015 0.000 1.051 69 K CA 1.938 58.230 56.287 0.008 0.000 0.941 69 K CB 0.088 32.604 32.500 0.026 0.000 0.719 69 K HN 0.337 nan 8.250 nan 0.000 0.440 70 T N -4.798 109.760 114.554 0.006 0.000 3.000 70 T HA 0.190 4.539 4.350 -0.001 0.000 0.248 70 T C 1.328 175.906 174.700 -0.204 0.000 1.034 70 T CA 0.938 63.039 62.100 0.003 0.000 1.060 70 T CB 0.554 69.540 68.868 0.197 0.000 0.983 70 T HN 0.268 nan 8.240 nan 0.000 0.482 71 G N 0.621 109.311 108.800 -0.184 0.000 2.179 71 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.260 71 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.260 71 G C -0.031 174.685 174.900 -0.307 0.000 0.977 71 G CA 0.217 45.165 45.100 -0.253 0.000 0.641 71 G HN 0.656 nan 8.290 nan 0.000 0.533 72 Y N 2.038 122.262 120.300 -0.128 0.000 2.330 72 Y HA 0.429 4.979 4.550 0.000 0.000 0.341 72 Y C 1.691 177.503 175.900 -0.147 0.000 1.278 72 Y CA 0.172 58.206 58.100 -0.110 0.000 1.453 72 Y CB 0.554 38.956 38.460 -0.097 0.000 1.342 72 Y HN 0.420 nan 8.280 nan 0.000 0.590 73 S N 0.447 116.203 115.700 0.093 0.000 2.560 73 S HA -0.067 4.403 4.470 -0.001 0.000 0.276 73 S C 0.694 175.304 174.600 0.017 0.000 1.350 73 S CA -0.430 57.802 58.200 0.053 0.000 1.024 73 S CB 0.127 63.395 63.200 0.113 0.000 0.864 73 S HN 0.572 nan 8.310 nan 0.000 0.536 74 F N 0.721 120.705 119.950 0.057 0.000 2.134 74 F HA -0.015 4.512 4.527 -0.001 0.000 0.299 74 F C 2.217 178.043 175.800 0.043 0.000 1.097 74 F CA 1.463 59.489 58.000 0.044 0.000 1.264 74 F CB -0.389 38.626 39.000 0.026 0.000 1.001 74 F HN 0.634 nan 8.300 nan 0.000 0.479 75 I N 0.090 120.796 120.570 0.227 0.000 2.286 75 I HA -0.339 3.830 4.170 -0.001 0.000 0.248 75 I C 1.963 178.146 176.117 0.111 0.000 1.115 75 I CA 1.434 62.818 61.300 0.140 0.000 1.392 75 I CB -0.245 37.822 38.000 0.111 0.000 1.065 75 I HN 0.100 nan 8.210 nan 0.000 0.418 76 N N 0.359 119.128 118.700 0.116 0.000 2.188 76 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 76 N C 1.819 177.390 175.510 0.101 0.000 1.018 76 N CA 1.526 54.649 53.050 0.121 0.000 0.858 76 N CB -0.674 37.877 38.487 0.106 0.000 0.989 76 N HN 0.429 nan 8.380 nan 0.000 0.426 77 C N 0.784 120.125 119.300 0.068 0.000 2.440 77 C HA -0.021 4.439 4.460 -0.001 0.000 0.278 77 C C 2.590 177.590 174.990 0.016 0.000 1.295 77 C CA 0.341 59.377 59.018 0.031 0.000 1.738 77 C CB -0.656 27.079 27.740 -0.008 0.000 1.987 77 C HN 0.490 nan 8.230 nan 0.000 0.492 78 K N 1.156 121.582 120.400 0.043 0.000 2.057 78 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 78 K C 2.099 178.671 176.600 -0.046 0.000 1.050 78 K CA 1.570 57.868 56.287 0.018 0.000 0.935 78 K CB -0.143 32.388 32.500 0.051 0.000 0.715 78 K HN 0.206 nan 8.250 nan 0.000 0.439 79 K N 0.742 121.115 120.400 -0.045 0.000 2.148 79 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 79 K C 1.658 178.035 176.600 -0.372 0.000 1.050 79 K CA 1.435 57.642 56.287 -0.134 0.000 0.942 79 K CB -0.331 32.150 32.500 -0.032 0.000 0.724 79 K HN 0.248 nan 8.250 nan 0.000 0.446 80 A N 0.559 123.194 122.820 -0.309 0.000 1.873 80 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 80 A C 2.220 179.577 177.584 -0.378 0.000 1.186 80 A CA 1.441 53.180 52.037 -0.495 0.000 0.616 80 A CB -0.653 18.353 19.000 0.009 0.000 0.823 80 A HN 0.302 nan 8.150 nan 0.000 0.442 81 L N -0.088 121.017 121.223 -0.196 0.000 2.017 81 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 81 L C 2.801 179.570 176.870 -0.168 0.000 1.073 81 L CA 1.921 56.675 54.840 -0.143 0.000 0.745 81 L CB -0.637 41.379 42.059 -0.072 0.000 0.894 81 L HN 0.735 nan 8.230 nan 0.000 0.432 82 E N -1.061 119.036 120.200 -0.171 0.000 2.153 82 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 82 E C 1.781 178.257 176.600 -0.206 0.000 0.988 82 E CA 1.689 57.997 56.400 -0.153 0.000 0.811 82 E CB -0.400 29.228 29.700 -0.120 0.000 0.746 82 E HN 0.300 nan 8.360 nan 0.000 0.466 83 T N -0.041 114.309 114.554 -0.339 0.000 2.951 83 T HA -0.033 4.317 4.350 -0.001 0.000 0.268 83 T C 1.206 175.706 174.700 -0.334 0.000 1.073 83 T CA 1.047 62.898 62.100 -0.415 0.000 1.134 83 T CB -0.072 68.313 68.868 -0.805 0.000 0.884 83 T HN 0.320 nan 8.240 nan 0.000 0.479 84 C N 1.575 120.697 119.300 -0.296 0.000 2.563 84 C HA 0.569 5.028 4.460 -0.001 0.000 0.307 84 C C 1.921 176.844 174.990 -0.112 0.000 1.371 84 C CA -0.903 58.007 59.018 -0.181 0.000 1.772 84 C CB -1.246 26.402 27.740 -0.153 0.000 2.283 84 C HN 0.734 nan 8.230 nan 0.000 0.570 85 G N 0.996 109.730 108.800 -0.110 0.000 2.187 85 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.261 85 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.261 85 G C 1.006 175.871 174.900 -0.059 0.000 1.000 85 G CA 0.677 45.733 45.100 -0.074 0.000 0.718 85 G HN 1.639 nan 8.290 nan 0.000 0.519 86 G N -1.073 107.686 108.800 -0.068 0.000 2.141 86 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 86 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 86 G C 0.024 174.903 174.900 -0.035 0.000 0.982 86 G CA 0.852 45.923 45.100 -0.048 0.000 0.662 86 G HN 1.236 nan 8.290 nan 0.000 0.527 87 D N 0.647 121.024 120.400 -0.038 0.000 2.365 87 D HA 0.361 5.001 4.640 -0.001 0.000 0.237 87 D C 1.898 178.190 176.300 -0.014 0.000 1.190 87 D CA -0.507 53.480 54.000 -0.021 0.000 0.867 87 D CB 0.487 41.276 40.800 -0.019 0.000 1.050 87 D HN 0.188 nan 8.370 nan 0.000 0.491 88 L N 3.866 125.087 121.223 -0.004 0.000 1.990 88 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 88 L C 2.532 179.414 176.870 0.020 0.000 1.072 88 L CA 1.159 56.003 54.840 0.006 0.000 0.755 88 L CB -0.313 41.753 42.059 0.012 0.000 0.889 88 L HN 0.369 nan 8.230 nan 0.000 0.432 89 K N -0.363 120.052 120.400 0.025 0.000 2.032 89 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 89 K C 2.123 178.753 176.600 0.051 0.000 1.048 89 K CA 1.286 57.597 56.287 0.041 0.000 0.927 89 K CB -0.409 32.112 32.500 0.034 0.000 0.712 89 K HN 0.350 nan 8.250 nan 0.000 0.441 90 Q N 0.086 119.909 119.800 0.037 0.000 2.079 90 Q HA -0.027 4.313 4.340 -0.001 0.000 0.200 90 Q C 2.164 178.208 176.000 0.074 0.000 0.974 90 Q CA 1.424 57.257 55.803 0.050 0.000 0.840 90 Q CB -0.405 28.346 28.738 0.021 0.000 0.898 90 Q HN 0.301 nan 8.270 nan 0.000 0.430 91 A N 1.172 124.010 122.820 0.030 0.000 1.883 91 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 91 A C 2.066 179.696 177.584 0.075 0.000 1.186 91 A CA 1.875 53.929 52.037 0.029 0.000 0.624 91 A CB -0.660 18.325 19.000 -0.025 0.000 0.822 91 A HN 0.483 nan 8.150 nan 0.000 0.444 92 E N -0.203 120.018 120.200 0.036 0.000 2.038 92 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 92 E C 2.229 178.829 176.600 0.001 0.000 1.000 92 E CA 1.506 57.897 56.400 -0.015 0.000 0.803 92 E CB -0.137 29.597 29.700 0.058 0.000 0.750 92 E HN 0.555 nan 8.360 nan 0.000 0.448 93 S N 0.151 115.925 115.700 0.124 0.000 2.370 93 S HA -0.201 4.269 4.470 -0.001 0.000 0.226 93 S C 1.236 175.904 174.600 0.113 0.000 1.033 93 S CA 1.356 59.653 58.200 0.162 0.000 1.011 93 S CB -0.558 62.718 63.200 0.128 0.000 0.852 93 S HN 0.516 nan 8.310 nan 0.000 0.457 94 W N 2.194 123.452 121.300 -0.069 0.000 2.335 94 W HA -0.094 4.566 4.660 0.000 0.000 0.311 94 W C 1.760 178.169 176.519 -0.183 0.000 1.213 94 W CA 1.153 58.439 57.345 -0.098 0.000 1.274 94 W CB -0.519 28.883 29.460 -0.096 0.000 1.148 94 W HN 0.192 nan 8.180 nan 0.000 0.498 95 L N -0.541 120.614 121.223 -0.114 0.000 2.012 95 L HA -0.319 4.021 4.340 -0.001 0.000 0.210 95 L C 2.776 179.226 176.870 -0.699 0.000 1.073 95 L CA 1.557 56.047 54.840 -0.584 0.000 0.748 95 L CB -1.224 40.337 42.059 -0.831 0.000 0.891 95 L HN 0.085 nan 8.230 nan 0.000 0.431 96 H N 0.375 119.258 119.070 -0.312 0.000 2.353 96 H HA -0.149 4.407 4.556 -0.001 0.000 0.300 96 H C 2.245 177.442 175.328 -0.219 0.000 1.090 96 H CA 1.297 57.252 56.048 -0.155 0.000 1.327 96 H CB -0.135 29.608 29.762 -0.032 0.000 1.383 96 H HN 0.317 nan 8.280 nan 0.000 0.508 97 K N 0.429 120.741 120.400 -0.146 0.000 2.152 97 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 97 K C 2.057 178.461 176.600 -0.327 0.000 1.048 97 K CA 0.976 57.136 56.287 -0.213 0.000 0.933 97 K CB 0.179 32.546 32.500 -0.221 0.000 0.721 97 K HN 0.259 nan 8.250 nan 0.000 0.447 98 Q N -0.300 119.192 119.800 -0.513 0.000 2.354 98 Q HA 0.082 4.422 4.340 -0.001 0.000 0.203 98 Q C 2.104 177.901 176.000 -0.338 0.000 0.933 98 Q CA 0.742 56.233 55.803 -0.520 0.000 0.901 98 Q CB 0.015 28.241 28.738 -0.853 0.000 1.007 98 Q HN 0.265 nan 8.270 nan 0.000 0.495 99 A N 1.503 124.156 122.820 -0.279 0.000 1.881 99 A HA -0.350 3.970 4.320 -0.001 0.000 0.219 99 A C 2.189 179.647 177.584 -0.209 0.000 1.215 99 A CA 2.319 54.274 52.037 -0.136 0.000 0.648 99 A CB -0.701 18.314 19.000 0.024 0.000 0.832 99 A HN 0.323 nan 8.150 nan 0.000 0.455 100 Q N -0.310 119.302 119.800 -0.313 0.000 2.061 100 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 100 Q C 2.095 177.700 176.000 -0.659 0.000 0.984 100 Q CA 2.540 57.981 55.803 -0.604 0.000 0.846 100 Q CB -0.302 28.013 28.738 -0.705 0.000 0.902 100 Q HN 0.705 nan 8.270 nan 0.000 0.421 101 K N -0.425 119.780 120.400 -0.326 0.000 2.026 101 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 101 K C 1.890 178.488 176.600 -0.003 0.000 1.048 101 K CA 1.502 57.773 56.287 -0.027 0.000 0.929 101 K CB -0.029 32.472 32.500 0.003 0.000 0.713 101 K HN 0.170 nan 8.250 nan 0.000 0.439 102 E N -0.139 120.013 120.200 -0.081 0.000 2.085 102 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 102 E C 2.027 178.623 176.600 -0.008 0.000 0.994 102 E CA 1.399 57.779 56.400 -0.033 0.000 0.801 102 E CB -0.448 29.220 29.700 -0.053 0.000 0.743 102 E HN 0.556 nan 8.360 nan 0.000 0.453 103 G N 0.917 109.668 108.800 -0.082 0.000 2.480 103 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 103 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 103 G C 1.287 176.215 174.900 0.047 0.000 1.200 103 G CA 0.727 45.786 45.100 -0.069 0.000 0.782 103 G HN 0.214 nan 8.290 nan 0.000 0.554 104 W N 0.969 122.273 121.300 0.007 0.000 2.318 104 W HA -0.101 4.559 4.660 -0.001 0.000 0.313 104 W C 3.080 179.602 176.519 0.005 0.000 1.221 104 W CA 1.329 58.676 57.345 0.004 0.000 1.266 104 W CB -1.328 28.127 29.460 -0.009 0.000 1.150 104 W HN 0.296 nan 8.180 nan 0.000 0.496 105 S N -0.193 115.654 115.700 0.245 0.000 2.368 105 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 105 S C 1.976 176.642 174.600 0.109 0.000 1.030 105 S CA 1.814 60.099 58.200 0.142 0.000 0.999 105 S CB -0.223 63.041 63.200 0.105 0.000 0.844 105 S HN 0.204 nan 8.310 nan 0.000 0.459 106 K N 0.372 120.832 120.400 0.100 0.000 2.057 106 K HA 0.030 4.350 4.320 -0.001 0.000 0.206 106 K C 2.196 178.856 176.600 0.101 0.000 1.050 106 K CA 1.047 57.384 56.287 0.083 0.000 0.935 106 K CB -0.416 32.124 32.500 0.066 0.000 0.715 106 K HN 0.385 nan 8.250 nan 0.000 0.439 107 A N 0.925 123.822 122.820 0.128 0.000 1.933 107 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 107 A C 2.262 179.943 177.584 0.163 0.000 1.175 107 A CA 1.911 54.040 52.037 0.153 0.000 0.628 107 A CB -0.706 18.409 19.000 0.192 0.000 0.814 107 A HN 0.448 nan 8.150 nan 0.000 0.444 108 A N -0.365 122.529 122.820 0.124 0.000 1.898 108 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 108 A C 2.251 179.895 177.584 0.099 0.000 1.181 108 A CA 1.588 53.671 52.037 0.077 0.000 0.620 108 A CB -0.483 18.537 19.000 0.033 0.000 0.819 108 A HN 0.567 nan 8.150 nan 0.000 0.442 109 R N -0.113 120.440 120.500 0.089 0.000 2.073 109 R HA -0.057 4.283 4.340 -0.001 0.000 0.234 109 R C 1.714 178.066 176.300 0.086 0.000 1.134 109 R CA 1.745 57.891 56.100 0.076 0.000 0.952 109 R CB -0.373 29.965 30.300 0.063 0.000 0.850 109 R HN 0.512 nan 8.270 nan 0.000 0.433 110 L N -0.224 121.055 121.223 0.094 0.000 2.418 110 L HA 0.031 4.371 4.340 -0.001 0.000 0.218 110 L C 0.880 177.804 176.870 0.090 0.000 1.125 110 L CA -0.113 54.773 54.840 0.077 0.000 0.835 110 L CB -0.548 41.549 42.059 0.063 0.000 0.953 110 L HN 0.275 nan 8.230 nan 0.000 0.454 111 H N 0.617 119.707 119.070 0.034 0.000 3.140 111 H HA 0.171 4.727 4.556 -0.001 0.000 0.316 111 H C 1.143 176.483 175.328 0.021 0.000 0.986 111 H CA 1.262 57.328 56.048 0.030 0.000 1.397 111 H CB 0.456 30.236 29.762 0.030 0.000 1.377 111 H HN 0.281 nan 8.280 nan 0.000 0.585 112 G N 3.804 112.449 108.800 -0.258 0.000 2.278 112 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.210 112 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.210 112 G C 0.357 175.211 174.900 -0.076 0.000 1.000 112 G CA -0.073 44.961 45.100 -0.111 0.000 0.635 112 G HN 0.709 nan 8.290 nan 0.000 0.495 113 R N 1.007 121.470 120.500 -0.062 0.000 2.641 113 R HA 0.384 4.724 4.340 -0.001 0.000 0.269 113 R C 0.635 176.903 176.300 -0.053 0.000 1.074 113 R CA -0.147 55.930 56.100 -0.039 0.000 1.133 113 R CB 0.615 30.904 30.300 -0.019 0.000 1.029 113 R HN 0.267 nan 8.270 nan 0.000 0.488 114 K N 1.528 121.905 120.400 -0.038 0.000 2.447 114 K HA -0.018 4.302 4.320 -0.001 0.000 0.281 114 K C -0.549 176.025 176.600 -0.043 0.000 1.031 114 K CA 0.406 56.669 56.287 -0.040 0.000 1.019 114 K CB 0.469 32.951 32.500 -0.031 0.000 0.918 114 K HN 0.690 nan 8.250 nan 0.000 0.476 115 T N 1.865 116.391 114.554 -0.048 0.000 3.226 115 T HA 0.287 4.637 4.350 -0.001 0.000 0.378 115 T C 0.192 174.863 174.700 -0.048 0.000 1.380 115 T CA -0.939 61.132 62.100 -0.047 0.000 1.396 115 T CB 0.858 69.703 68.868 -0.038 0.000 1.044 115 T HN 0.466 nan 8.240 nan 0.000 0.586 116 K N 0.811 121.179 120.400 -0.053 0.000 2.356 116 K HA 0.297 4.616 4.320 -0.001 0.000 0.195 116 K C 0.634 177.193 176.600 -0.068 0.000 1.037 116 K CA 0.261 56.514 56.287 -0.056 0.000 1.014 116 K CB 0.485 32.955 32.500 -0.051 0.000 0.815 116 K HN 0.549 nan 8.250 nan 0.000 0.507 117 E N -0.665 119.486 120.200 -0.082 0.000 2.330 117 E HA 0.540 4.890 4.350 -0.001 0.000 0.256 117 E C 0.370 176.911 176.600 -0.097 0.000 1.146 117 E CA 0.155 56.493 56.400 -0.104 0.000 0.945 117 E CB 1.103 30.722 29.700 -0.136 0.000 1.182 117 E HN 0.178 nan 8.360 nan 0.000 0.480 118 G N -1.002 107.734 108.800 -0.106 0.000 2.291 118 G HA2 0.163 4.123 3.960 -0.001 0.000 0.249 118 G HA3 0.163 4.123 3.960 -0.001 0.000 0.249 118 G C -1.726 173.233 174.900 0.098 0.000 1.340 118 G CA -0.693 44.403 45.100 -0.006 0.000 1.017 118 G HN 0.393 nan 8.290 nan 0.000 0.470 119 L N -0.237 121.123 121.223 0.228 0.000 2.469 119 L HA 0.661 5.001 4.340 -0.001 0.000 0.256 119 L C -0.859 176.080 176.870 0.116 0.000 1.006 119 L CA -1.137 53.800 54.840 0.162 0.000 0.832 119 L CB 2.240 44.435 42.059 0.226 0.000 1.421 119 L HN 0.451 nan 8.230 nan 0.000 0.410 120 I N 1.098 121.723 120.570 0.092 0.000 2.404 120 I HA 0.535 4.704 4.170 -0.001 0.000 0.293 120 I C 0.396 176.568 176.117 0.092 0.000 0.992 120 I CA -0.236 61.142 61.300 0.130 0.000 1.149 120 I CB 1.472 39.566 38.000 0.157 0.000 1.315 120 I HN 0.610 nan 8.210 nan 0.000 0.446 121 G N 5.853 114.708 108.800 0.091 0.000 2.416 121 G HA2 0.623 4.583 3.960 -0.001 0.000 0.329 121 G HA3 0.623 4.583 3.960 -0.001 0.000 0.329 121 G C -1.600 173.323 174.900 0.038 0.000 1.173 121 G CA -0.401 44.725 45.100 0.044 0.000 0.929 121 G HN 0.436 nan 8.290 nan 0.000 0.475 122 L N 2.557 123.788 121.223 0.014 0.000 2.372 122 L HA 0.771 5.111 4.340 -0.001 0.000 0.274 122 L C -1.513 175.358 176.870 0.001 0.000 0.988 122 L CA -0.986 53.854 54.840 0.001 0.000 0.833 122 L CB 1.732 43.787 42.059 -0.006 0.000 1.236 122 L HN 0.403 nan 8.230 nan 0.000 0.410 123 L N 4.480 125.704 121.223 0.003 0.000 2.376 123 L HA 0.592 4.932 4.340 -0.001 0.000 0.275 123 L C -0.943 175.931 176.870 0.006 0.000 0.987 123 L CA -0.054 54.790 54.840 0.006 0.000 0.828 123 L CB 1.784 43.848 42.059 0.008 0.000 1.249 123 L HN 0.829 nan 8.230 nan 0.000 0.409 124 Q N 3.229 123.033 119.800 0.006 0.000 2.341 124 Q HA 0.560 4.900 4.340 -0.001 0.000 0.268 124 Q C -1.331 174.675 176.000 0.009 0.000 1.013 124 Q CA -0.445 55.360 55.803 0.003 0.000 0.798 124 Q CB 1.375 30.110 28.738 -0.005 0.000 1.253 124 Q HN 0.602 nan 8.270 nan 0.000 0.457 125 E N 3.092 123.297 120.200 0.010 0.000 2.216 125 E HA 0.533 4.883 4.350 -0.001 0.000 0.260 125 E C 0.162 176.769 176.600 0.011 0.000 0.880 125 E CA 0.662 57.068 56.400 0.010 0.000 0.765 125 E CB 1.203 30.907 29.700 0.007 0.000 1.174 125 E HN 0.820 nan 8.360 nan 0.000 0.417 126 G N 4.752 113.560 108.800 0.014 0.000 2.602 126 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.310 126 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.310 126 G C 0.378 175.291 174.900 0.021 0.000 1.183 126 G CA 0.465 45.576 45.100 0.018 0.000 0.979 126 G HN 0.594 nan 8.290 nan 0.000 0.545 127 D N 1.560 121.975 120.400 0.025 0.000 2.424 127 D HA 0.345 4.985 4.640 -0.001 0.000 0.220 127 D C 0.516 176.836 176.300 0.033 0.000 1.150 127 D CA 0.774 54.793 54.000 0.031 0.000 0.831 127 D CB 0.456 41.283 40.800 0.045 0.000 0.981 127 D HN 0.362 nan 8.370 nan 0.000 0.500 128 T N -0.061 114.511 114.554 0.030 0.000 2.855 128 T HA 0.578 4.928 4.350 -0.001 0.000 0.281 128 T C 0.025 174.745 174.700 0.034 0.000 1.007 128 T CA -0.415 61.715 62.100 0.051 0.000 1.009 128 T CB 2.335 71.229 68.868 0.044 0.000 0.983 128 T HN -0.237 nan 8.240 nan 0.000 0.455 129 T N 2.056 116.637 114.554 0.045 0.000 2.921 129 T HA 0.640 4.990 4.350 -0.001 0.000 0.297 129 T C -0.544 174.179 174.700 0.038 0.000 1.013 129 T CA -0.747 61.360 62.100 0.013 0.000 0.990 129 T CB 1.440 70.286 68.868 -0.037 0.000 1.023 129 T HN 0.665 nan 8.240 nan 0.000 0.447 130 V N 1.467 121.397 119.914 0.027 0.000 2.823 130 V HA 0.944 5.063 4.120 -0.001 0.000 0.312 130 V C -1.501 174.588 176.094 -0.009 0.000 1.072 130 V CA -1.073 61.253 62.300 0.043 0.000 0.937 130 V CB 1.881 33.751 31.823 0.078 0.000 1.013 130 V HN 0.674 nan 8.190 nan 0.000 0.430 131 L N 5.281 126.479 121.223 -0.042 0.000 2.381 131 L HA 0.882 5.222 4.340 -0.001 0.000 0.274 131 L C -0.414 176.528 176.870 0.119 0.000 0.988 131 L CA -0.256 54.532 54.840 -0.085 0.000 0.824 131 L CB 1.840 43.639 42.059 -0.434 0.000 1.263 131 L HN 1.027 nan 8.230 nan 0.000 0.410 132 V N 1.299 121.341 119.914 0.212 0.000 2.876 132 V HA 0.753 4.872 4.120 -0.001 0.000 0.312 132 V C -0.901 175.360 176.094 0.278 0.000 1.085 132 V CA -0.690 61.777 62.300 0.279 0.000 0.945 132 V CB 1.897 33.799 31.823 0.133 0.000 1.017 132 V HN 0.867 nan 8.190 nan 0.000 0.428 133 E N 2.205 122.526 120.200 0.201 0.000 2.199 133 E HA 0.713 5.062 4.350 -0.001 0.000 0.265 133 E C -1.864 174.769 176.600 0.056 0.000 0.882 133 E CA -0.710 55.745 56.400 0.091 0.000 0.759 133 E CB 2.263 31.926 29.700 -0.062 0.000 1.148 133 E HN 0.742 nan 8.360 nan 0.000 0.412 134 V N 4.469 124.430 119.914 0.079 0.000 2.483 134 V HA 0.361 4.481 4.120 -0.001 0.000 0.297 134 V C -0.484 175.756 176.094 0.243 0.000 1.027 134 V CA -0.883 61.478 62.300 0.102 0.000 0.855 134 V CB 1.595 33.404 31.823 -0.023 0.000 0.995 134 V HN 0.731 nan 8.190 nan 0.000 0.424 135 N N 2.616 121.425 118.700 0.182 0.000 2.472 135 N HA 0.839 5.578 4.740 -0.001 0.000 0.289 135 N C -0.522 175.074 175.510 0.143 0.000 1.156 135 N CA -0.520 52.612 53.050 0.137 0.000 0.940 135 N CB 1.937 40.445 38.487 0.034 0.000 1.200 135 N HN 0.913 nan 8.380 nan 0.000 0.511 136 C N -1.795 117.491 119.300 -0.024 0.000 3.335 136 C HA 0.438 4.898 4.460 -0.001 0.000 0.356 136 C C 1.046 175.967 174.990 -0.115 0.000 1.570 136 C CA -0.614 58.341 59.018 -0.106 0.000 1.271 136 C CB 0.846 28.349 27.740 -0.395 0.000 1.873 136 C HN 0.799 nan 8.230 nan 0.000 0.439 137 E N 0.721 120.861 120.200 -0.100 0.000 2.086 137 E HA 0.084 4.434 4.350 -0.001 0.000 0.190 137 E C 0.779 177.335 176.600 -0.074 0.000 0.975 137 E CA 1.650 58.009 56.400 -0.068 0.000 0.813 137 E CB 0.077 29.756 29.700 -0.034 0.000 0.768 137 E HN 0.898 nan 8.360 nan 0.000 0.457 138 T N -0.395 114.107 114.554 -0.088 0.000 2.924 138 T HA 0.154 4.503 4.350 -0.001 0.000 0.291 138 T C 0.226 174.836 174.700 -0.152 0.000 1.045 138 T CA -0.677 61.384 62.100 -0.065 0.000 1.015 138 T CB 1.847 70.768 68.868 0.088 0.000 1.103 138 T HN -0.092 nan 8.240 nan 0.000 0.496 139 D N 0.382 120.654 120.400 -0.212 0.000 2.347 139 D HA -0.001 4.638 4.640 -0.001 0.000 0.215 139 D C 1.250 177.399 176.300 -0.253 0.000 0.976 139 D CA 0.441 54.284 54.000 -0.262 0.000 0.884 139 D CB -0.575 40.054 40.800 -0.286 0.000 0.915 139 D HN 0.560 nan 8.370 nan 0.000 0.526 140 F N 0.612 120.503 119.950 -0.098 0.000 2.134 140 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 140 F C 2.502 178.242 175.800 -0.099 0.000 1.097 140 F CA 0.744 58.700 58.000 -0.075 0.000 1.264 140 F CB -0.145 38.822 39.000 -0.056 0.000 1.001 140 F HN -0.099 nan 8.300 nan 0.000 0.479 141 V N -0.308 119.616 119.914 0.016 0.000 2.379 141 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 141 V C 2.414 178.330 176.094 -0.296 0.000 1.044 141 V CA 1.909 64.134 62.300 -0.124 0.000 1.036 141 V CB -0.870 30.826 31.823 -0.213 0.000 0.664 141 V HN 0.482 nan 8.190 nan 0.000 0.453 142 S N 0.380 115.810 115.700 -0.450 0.000 2.440 142 S HA -0.219 4.251 4.470 -0.001 0.000 0.238 142 S C 1.948 176.538 174.600 -0.017 0.000 1.010 142 S CA 1.374 59.331 58.200 -0.406 0.000 0.972 142 S CB -0.454 62.571 63.200 -0.293 0.000 0.774 142 S HN 0.607 nan 8.310 nan 0.000 0.501 143 R N 1.188 121.674 120.500 -0.024 0.000 2.280 143 R HA 0.246 4.586 4.340 -0.001 0.000 0.195 143 R C 0.691 177.036 176.300 0.075 0.000 0.935 143 R CA -0.028 56.093 56.100 0.035 0.000 1.033 143 R CB -0.068 30.243 30.300 0.018 0.000 0.964 143 R HN 0.491 nan 8.270 nan 0.000 0.489 144 N N 1.216 119.969 118.700 0.088 0.000 2.530 144 N HA -0.068 4.672 4.740 -0.001 0.000 0.273 144 N C 0.917 176.498 175.510 0.119 0.000 1.173 144 N CA -0.070 53.039 53.050 0.098 0.000 0.967 144 N CB 1.229 39.771 38.487 0.091 0.000 1.109 144 N HN -0.035 nan 8.380 nan 0.000 0.453 145 L N 4.694 125.959 121.223 0.070 0.000 2.079 145 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 145 L C 2.088 178.982 176.870 0.041 0.000 1.081 145 L CA 1.703 56.568 54.840 0.041 0.000 0.752 145 L CB -0.432 41.633 42.059 0.010 0.000 0.896 145 L HN 0.562 nan 8.230 nan 0.000 0.433 146 K N -1.027 119.405 120.400 0.053 0.000 2.063 146 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 146 K C 2.151 178.793 176.600 0.069 0.000 1.048 146 K CA 1.748 58.059 56.287 0.039 0.000 0.928 146 K CB -0.867 31.655 32.500 0.037 0.000 0.713 146 K HN 0.363 nan 8.250 nan 0.000 0.442 147 F N 2.499 122.440 119.950 -0.015 0.000 2.146 147 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 147 F C 2.247 178.038 175.800 -0.015 0.000 1.096 147 F CA 1.464 59.458 58.000 -0.011 0.000 1.275 147 F CB -0.147 38.852 39.000 -0.002 0.000 1.008 147 F HN 0.075 nan 8.300 nan 0.000 0.480 148 Q N -0.276 119.544 119.800 0.034 0.000 2.170 148 Q HA -0.244 4.096 4.340 -0.001 0.000 0.203 148 Q C 2.121 178.040 176.000 -0.134 0.000 0.976 148 Q CA 1.755 57.519 55.803 -0.064 0.000 0.858 148 Q CB -0.319 28.432 28.738 0.021 0.000 0.907 148 Q HN 0.603 nan 8.270 nan 0.000 0.433 149 Q N 0.128 119.865 119.800 -0.105 0.000 2.172 149 Q HA -0.122 4.218 4.340 -0.001 0.000 0.200 149 Q C 2.070 177.988 176.000 -0.137 0.000 0.964 149 Q CA 0.708 56.449 55.803 -0.104 0.000 0.855 149 Q CB -0.032 28.662 28.738 -0.074 0.000 0.918 149 Q HN 0.273 nan 8.270 nan 0.000 0.444 150 L N -0.045 121.060 121.223 -0.197 0.000 2.056 150 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 150 L C 2.030 178.751 176.870 -0.250 0.000 1.078 150 L CA 1.360 56.067 54.840 -0.221 0.000 0.749 150 L CB -0.400 41.489 42.059 -0.283 0.000 0.901 150 L HN -0.046 nan 8.230 nan 0.000 0.433 151 V N -0.008 119.693 119.914 -0.355 0.000 2.332 151 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 151 V C 2.630 178.641 176.094 -0.139 0.000 1.055 151 V CA 2.144 64.285 62.300 -0.266 0.000 1.038 151 V CB -0.811 30.851 31.823 -0.270 0.000 0.651 151 V HN 0.687 nan 8.190 nan 0.000 0.450 152 Q N -0.611 119.115 119.800 -0.124 0.000 2.050 152 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 152 Q C 2.399 178.361 176.000 -0.065 0.000 0.980 152 Q CA 1.694 57.450 55.803 -0.079 0.000 0.840 152 Q CB -0.109 28.583 28.738 -0.076 0.000 0.898 152 Q HN 0.537 nan 8.270 nan 0.000 0.424 153 Q N -0.269 119.485 119.800 -0.076 0.000 2.181 153 Q HA -0.118 4.221 4.340 -0.001 0.000 0.205 153 Q C 2.134 178.104 176.000 -0.049 0.000 0.980 153 Q CA 1.172 56.940 55.803 -0.059 0.000 0.862 153 Q CB -0.267 28.433 28.738 -0.064 0.000 0.905 153 Q HN 0.312 nan 8.270 nan 0.000 0.429 154 V N 0.583 120.461 119.914 -0.060 0.000 2.453 154 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 154 V C 2.258 178.342 176.094 -0.017 0.000 1.048 154 V CA 1.458 63.733 62.300 -0.040 0.000 1.049 154 V CB -0.902 30.890 31.823 -0.051 0.000 0.672 154 V HN 0.293 nan 8.190 nan 0.000 0.457 155 A N 0.011 122.820 122.820 -0.018 0.000 1.873 155 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 155 A C 2.191 179.776 177.584 0.001 0.000 1.186 155 A CA 1.513 53.551 52.037 0.001 0.000 0.616 155 A CB -0.511 18.486 19.000 -0.004 0.000 0.823 155 A HN 0.466 nan 8.150 nan 0.000 0.442 156 L N -0.536 120.681 121.223 -0.010 0.000 2.046 156 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 156 L C 2.812 179.678 176.870 -0.007 0.000 1.077 156 L CA 1.104 55.939 54.840 -0.009 0.000 0.747 156 L CB -0.799 41.252 42.059 -0.014 0.000 0.896 156 L HN 0.500 nan 8.230 nan 0.000 0.432 157 G N -0.897 107.897 108.800 -0.010 0.000 2.422 157 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 157 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 157 G C 1.584 176.486 174.900 0.003 0.000 1.146 157 G CA 1.276 46.370 45.100 -0.008 0.000 0.769 157 G HN 0.294 nan 8.290 nan 0.000 0.547 158 T N 0.961 115.518 114.554 0.007 0.000 2.812 158 T HA -0.064 4.285 4.350 -0.001 0.000 0.264 158 T C 2.243 176.956 174.700 0.022 0.000 1.042 158 T CA 1.027 63.142 62.100 0.024 0.000 1.140 158 T CB -0.202 68.695 68.868 0.048 0.000 0.870 158 T HN 0.139 nan 8.240 nan 0.000 0.445 159 L N 1.271 122.499 121.223 0.009 0.000 1.989 159 L HA -0.008 4.332 4.340 -0.001 0.000 0.211 159 L C 2.201 179.047 176.870 -0.040 0.000 1.071 159 L CA 1.555 56.388 54.840 -0.012 0.000 0.749 159 L CB -0.873 41.184 42.059 -0.003 0.000 0.890 159 L HN 0.152 nan 8.230 nan 0.000 0.431 160 L N -0.744 120.467 121.223 -0.020 0.000 2.042 160 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 160 L C 2.582 179.424 176.870 -0.046 0.000 1.076 160 L CA 2.357 57.180 54.840 -0.030 0.000 0.749 160 L CB -0.950 41.102 42.059 -0.011 0.000 0.893 160 L HN 0.635 nan 8.230 nan 0.000 0.432 161 H N -1.646 117.346 119.070 -0.130 0.000 2.353 161 H HA -0.161 4.394 4.556 -0.001 0.000 0.300 161 H C 2.216 177.374 175.328 -0.284 0.000 1.090 161 H CA 2.324 58.270 56.048 -0.171 0.000 1.327 161 H CB -0.391 29.279 29.762 -0.154 0.000 1.383 161 H HN 0.460 nan 8.280 nan 0.000 0.508 162 C N 0.398 119.462 119.300 -0.394 0.000 2.466 162 C HA -0.050 4.409 4.460 -0.001 0.000 0.278 162 C C 2.334 177.039 174.990 -0.475 0.000 1.288 162 C CA 0.826 59.433 59.018 -0.685 0.000 1.722 162 C CB -0.751 26.624 27.740 -0.608 0.000 2.017 162 C HN 0.672 nan 8.230 nan 0.000 0.488 163 Q N 0.918 120.562 119.800 -0.261 0.000 2.557 163 Q HA -0.071 4.269 4.340 -0.001 0.000 0.217 163 Q C 1.599 177.494 176.000 -0.176 0.000 0.978 163 Q CA 0.426 56.129 55.803 -0.168 0.000 0.950 163 Q CB -0.240 28.440 28.738 -0.096 0.000 0.991 163 Q HN 0.707 nan 8.270 nan 0.000 0.533 164 N N -0.640 117.906 118.700 -0.257 0.000 2.171 164 N HA 0.081 4.821 4.740 -0.001 0.000 0.212 164 N C 0.135 175.484 175.510 -0.268 0.000 1.184 164 N CA -0.025 52.891 53.050 -0.222 0.000 0.888 164 N CB 0.671 39.035 38.487 -0.204 0.000 1.038 164 N HN 0.126 nan 8.380 nan 0.000 0.517 165 L N 1.148 122.147 121.223 -0.373 0.000 2.985 165 L HA 0.303 4.643 4.340 -0.001 0.000 0.201 165 L C 0.385 177.142 176.870 -0.188 0.000 1.291 165 L CA -0.871 53.759 54.840 -0.350 0.000 1.141 165 L CB 0.173 41.878 42.059 -0.591 0.000 2.131 165 L HN 0.011 nan 8.230 nan 0.000 0.538 166 K N 0.945 121.284 120.400 -0.101 0.000 2.453 166 K HA 0.037 4.357 4.320 -0.001 0.000 0.280 166 K C -0.898 175.716 176.600 0.025 0.000 1.045 166 K CA 0.127 56.413 56.287 -0.002 0.000 1.059 166 K CB 0.090 32.634 32.500 0.074 0.000 0.901 166 K HN 0.272 nan 8.250 nan 0.000 0.475 167 D N 3.685 124.084 120.400 -0.001 0.000 2.462 167 D HA 0.088 4.727 4.640 -0.001 0.000 0.245 167 D C -0.788 175.510 176.300 -0.004 0.000 1.122 167 D CA -0.399 53.604 54.000 0.006 0.000 0.864 167 D CB 0.979 41.773 40.800 -0.011 0.000 1.098 167 D HN 0.522 nan 8.370 nan 0.000 0.541 168 Q N 2.364 122.157 119.800 -0.013 0.000 2.193 168 Q HA 0.437 4.776 4.340 -0.001 0.000 0.246 168 Q C 0.955 176.943 176.000 -0.020 0.000 0.959 168 Q CA -0.678 55.106 55.803 -0.032 0.000 0.904 168 Q CB 2.606 31.299 28.738 -0.076 0.000 1.238 168 Q HN 0.457 nan 8.270 nan 0.000 0.469 169 L N -0.249 120.969 121.223 -0.008 0.000 2.609 169 L HA 0.037 4.376 4.340 -0.001 0.000 0.230 169 L C 1.836 178.735 176.870 0.048 0.000 1.064 169 L CA 0.438 55.292 54.840 0.023 0.000 0.873 169 L CB 0.242 42.317 42.059 0.026 0.000 1.139 169 L HN 0.660 nan 8.230 nan 0.000 0.490 170 S N -2.670 113.046 115.700 0.027 0.000 2.503 170 S HA 0.086 4.556 4.470 -0.001 0.000 0.217 170 S C 0.812 175.459 174.600 0.077 0.000 0.999 170 S CA 0.200 58.444 58.200 0.073 0.000 0.914 170 S CB 0.275 63.503 63.200 0.046 0.000 0.782 170 S HN 0.302 nan 8.310 nan 0.000 0.520 171 T N 0.248 114.727 114.554 -0.126 0.000 2.731 171 T HA 0.517 4.867 4.350 -0.001 0.000 0.300 171 T C -1.704 172.625 174.700 -0.618 0.000 1.283 171 T CA -0.993 60.828 62.100 -0.466 0.000 1.005 171 T CB 0.708 69.378 68.868 -0.331 0.000 1.420 171 T HN 0.348 nan 8.240 nan 0.000 0.503 172 Y N 0.424 120.198 120.300 -0.876 0.000 2.316 172 Y HA 0.812 5.361 4.550 -0.001 0.000 0.324 172 Y C -0.197 175.521 175.900 -0.304 0.000 1.267 172 Y CA -0.742 57.034 58.100 -0.540 0.000 1.311 172 Y CB 0.738 38.884 38.460 -0.523 0.000 1.267 172 Y HN 0.393 nan 8.280 nan 0.000 0.516 173 S N 2.316 117.923 115.700 -0.154 0.000 2.500 173 S HA 0.507 4.976 4.470 -0.001 0.000 0.301 173 S C -1.128 173.281 174.600 -0.319 0.000 1.092 173 S CA -1.102 56.969 58.200 -0.217 0.000 1.030 173 S CB 1.539 64.754 63.200 0.025 0.000 1.031 173 S HN 0.685 nan 8.310 nan 0.000 0.483 174 K N 0.969 121.028 120.400 -0.568 0.000 2.435 174 K HA 0.779 5.098 4.320 -0.001 0.000 0.251 174 K C -0.702 175.120 176.600 -1.296 0.000 0.954 174 K CA -0.674 55.074 56.287 -0.898 0.000 0.820 174 K CB 1.916 34.184 32.500 -0.386 0.000 1.292 174 K HN 0.850 nan 8.250 nan 0.000 0.436 175 G N 1.687 109.387 108.800 -1.833 0.000 2.632 175 G HA2 0.596 4.555 3.960 -0.001 0.000 0.292 175 G HA3 0.596 4.555 3.960 -0.001 0.000 0.292 175 G C -1.981 172.418 174.900 -0.835 0.000 1.465 175 G CA -0.688 43.781 45.100 -1.052 0.000 0.824 175 G HN 0.358 nan 8.290 nan 0.000 0.509 176 F N -0.913 119.095 119.950 0.097 0.000 2.631 176 F HA 0.824 5.350 4.527 -0.001 0.000 0.328 176 F C 0.005 175.963 175.800 0.264 0.000 1.067 176 F CA -0.972 57.140 58.000 0.186 0.000 0.969 176 F CB 2.506 41.573 39.000 0.113 0.000 1.332 176 F HN 0.230 nan 8.300 nan 0.000 0.490 177 L N 1.997 123.478 121.223 0.431 0.000 2.476 177 L HA 0.366 4.705 4.340 -0.001 0.000 0.269 177 L C -1.007 175.980 176.870 0.195 0.000 0.965 177 L CA -0.982 54.016 54.840 0.263 0.000 0.845 177 L CB 1.955 44.129 42.059 0.191 0.000 1.259 177 L HN 0.697 nan 8.230 nan 0.000 0.403 178 N N 0.337 119.115 118.700 0.129 0.000 2.327 178 N HA 0.128 4.867 4.740 -0.001 0.000 0.257 178 N C 0.871 176.414 175.510 0.056 0.000 1.281 178 N CA -0.279 52.817 53.050 0.077 0.000 0.942 178 N CB 0.492 39.009 38.487 0.050 0.000 1.199 178 N HN 0.459 nan 8.380 nan 0.000 0.532 179 S N -0.615 115.106 115.700 0.035 0.000 2.359 179 S HA -0.260 4.210 4.470 -0.001 0.000 0.222 179 S C 1.906 176.524 174.600 0.030 0.000 1.038 179 S CA 1.948 60.166 58.200 0.030 0.000 1.051 179 S CB -0.908 62.306 63.200 0.023 0.000 0.944 179 S HN 0.654 nan 8.310 nan 0.000 0.433 180 S N 0.518 116.235 115.700 0.028 0.000 2.365 180 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 180 S C 1.832 176.440 174.600 0.012 0.000 1.039 180 S CA 1.962 60.175 58.200 0.022 0.000 1.033 180 S CB -0.679 62.532 63.200 0.020 0.000 0.887 180 S HN 0.679 nan 8.310 nan 0.000 0.447 181 E N -0.074 120.135 120.200 0.016 0.000 2.077 181 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 181 E C 2.062 178.637 176.600 -0.041 0.000 0.989 181 E CA 1.263 57.661 56.400 -0.004 0.000 0.800 181 E CB -0.247 29.468 29.700 0.025 0.000 0.746 181 E HN 0.410 nan 8.360 nan 0.000 0.452 182 L N 0.663 121.878 121.223 -0.014 0.000 2.093 182 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 182 L C 2.096 178.949 176.870 -0.027 0.000 1.085 182 L CA 1.584 56.407 54.840 -0.027 0.000 0.755 182 L CB -0.252 41.818 42.059 0.018 0.000 0.904 182 L HN -0.071 nan 8.230 nan 0.000 0.435 183 S N -0.453 115.245 115.700 -0.003 0.000 2.382 183 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 183 S C 1.652 176.254 174.600 0.002 0.000 1.027 183 S CA 1.112 59.319 58.200 0.011 0.000 0.991 183 S CB -0.300 62.917 63.200 0.028 0.000 0.823 183 S HN 0.466 nan 8.310 nan 0.000 0.469 184 E N 0.666 120.857 120.200 -0.014 0.000 2.482 184 E HA 0.131 4.480 4.350 -0.001 0.000 0.196 184 E C 0.051 176.630 176.600 -0.035 0.000 1.047 184 E CA -0.038 56.352 56.400 -0.017 0.000 0.869 184 E CB -0.358 29.331 29.700 -0.018 0.000 0.836 184 E HN 0.314 nan 8.360 nan 0.000 0.520 185 L N 2.051 123.233 121.223 -0.068 0.000 2.514 185 L HA 0.022 4.361 4.340 -0.001 0.000 0.280 185 L C -2.139 174.709 176.870 -0.037 0.000 1.223 185 L CA -0.989 53.795 54.840 -0.094 0.000 0.864 185 L CB -0.225 41.750 42.059 -0.139 0.000 1.118 185 L HN -0.180 nan 8.230 nan 0.000 0.494 186 P HA 0.144 nan 4.420 nan 0.000 0.271 186 P C -0.860 176.437 177.300 -0.006 0.000 1.220 186 P CA -0.218 62.880 63.100 -0.003 0.000 0.768 186 P CB 0.783 32.487 31.700 0.006 0.000 0.848 187 A N 4.038 126.857 122.820 -0.002 0.000 2.448 187 A HA 0.472 4.791 4.320 -0.001 0.000 0.239 187 A C 1.143 178.720 177.584 -0.011 0.000 1.080 187 A CA 0.309 52.340 52.037 -0.009 0.000 0.779 187 A CB -0.519 18.476 19.000 -0.008 0.000 1.026 187 A HN 0.607 nan 8.150 nan 0.000 0.499 188 G N 0.221 109.011 108.800 -0.016 0.000 2.720 188 G HA2 0.314 4.273 3.960 -0.001 0.000 0.237 188 G HA3 0.314 4.273 3.960 -0.001 0.000 0.237 188 G C -0.907 173.984 174.900 -0.015 0.000 1.239 188 G CA -0.044 45.047 45.100 -0.015 0.000 0.847 188 G HN 0.605 nan 8.290 nan 0.000 0.593 189 P HA -0.061 nan 4.420 nan 0.000 0.231 189 P C 0.867 178.157 177.300 -0.017 0.000 1.158 189 P CA 0.885 63.977 63.100 -0.013 0.000 0.763 189 P CB 0.412 32.105 31.700 -0.012 0.000 0.805 190 E N 0.352 120.540 120.200 -0.020 0.000 2.011 190 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 190 E C 1.497 178.079 176.600 -0.031 0.000 0.980 190 E CA 0.807 57.191 56.400 -0.026 0.000 0.814 190 E CB -0.555 29.128 29.700 -0.028 0.000 0.775 190 E HN 0.282 nan 8.360 nan 0.000 0.454 191 R N 1.153 121.634 120.500 -0.032 0.000 3.066 191 R HA 0.274 4.613 4.340 -0.001 0.000 0.220 191 R C 0.768 177.052 176.300 -0.027 0.000 1.122 191 R CA 0.085 56.163 56.100 -0.036 0.000 1.083 191 R CB -0.306 29.971 30.300 -0.038 0.000 0.947 191 R HN 0.080 nan 8.270 nan 0.000 0.495 192 E N -1.319 118.866 120.200 -0.026 0.000 2.393 192 E HA 0.462 4.811 4.350 -0.001 0.000 0.273 192 E C 0.201 176.805 176.600 0.006 0.000 0.918 192 E CA -0.206 56.188 56.400 -0.011 0.000 0.773 192 E CB 1.990 31.681 29.700 -0.015 0.000 1.275 192 E HN 0.686 nan 8.360 nan 0.000 0.451 193 G N 1.351 110.167 108.800 0.027 0.000 2.598 193 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 193 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 193 G C 0.073 174.999 174.900 0.043 0.000 1.302 193 G CA 0.018 45.151 45.100 0.056 0.000 0.903 193 G HN 0.901 nan 8.290 nan 0.000 0.575 194 S N -1.153 114.584 115.700 0.062 0.000 2.713 194 S HA 0.667 5.136 4.470 -0.001 0.000 0.277 194 S C 1.688 176.310 174.600 0.037 0.000 1.168 194 S CA -0.079 58.145 58.200 0.041 0.000 0.994 194 S CB 1.445 64.672 63.200 0.045 0.000 1.054 194 S HN 1.009 nan 8.310 nan 0.000 0.555 195 L N -0.078 121.156 121.223 0.018 0.000 2.275 195 L HA -0.030 4.309 4.340 -0.001 0.000 0.215 195 L C 2.531 179.423 176.870 0.036 0.000 1.119 195 L CA 1.113 55.959 54.840 0.010 0.000 0.790 195 L CB -0.562 41.493 42.059 -0.006 0.000 0.919 195 L HN 0.709 nan 8.230 nan 0.000 0.443 196 K N 0.476 120.914 120.400 0.063 0.000 2.147 196 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 196 K C 1.578 178.279 176.600 0.168 0.000 1.049 196 K CA 1.403 57.754 56.287 0.106 0.000 0.936 196 K CB -0.080 32.483 32.500 0.106 0.000 0.722 196 K HN 0.245 nan 8.250 nan 0.000 0.446 197 D N -0.239 120.259 120.400 0.164 0.000 2.162 197 D HA -0.096 4.543 4.640 -0.001 0.000 0.203 197 D C 1.794 178.089 176.300 -0.008 0.000 0.967 197 D CA 0.662 54.751 54.000 0.147 0.000 0.840 197 D CB 0.064 40.945 40.800 0.135 0.000 0.972 197 D HN 0.207 nan 8.370 nan 0.000 0.482 198 Q N 0.489 120.289 119.800 -0.001 0.000 2.119 198 Q HA -0.063 4.276 4.340 -0.001 0.000 0.201 198 Q C 2.368 178.355 176.000 -0.023 0.000 0.972 198 Q CA 0.316 56.100 55.803 -0.033 0.000 0.847 198 Q CB -0.494 28.225 28.738 -0.032 0.000 0.903 198 Q HN 0.278 nan 8.270 nan 0.000 0.433 199 L N 0.814 122.044 121.223 0.012 0.000 2.017 199 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 199 L C 2.140 179.035 176.870 0.041 0.000 1.073 199 L CA 2.123 56.982 54.840 0.031 0.000 0.745 199 L CB -0.819 41.277 42.059 0.061 0.000 0.894 199 L HN 0.131 nan 8.230 nan 0.000 0.432 200 A N -0.372 122.476 122.820 0.046 0.000 1.908 200 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 200 A C 2.279 179.830 177.584 -0.056 0.000 1.181 200 A CA 2.178 54.227 52.037 0.020 0.000 0.627 200 A CB -1.027 17.953 19.000 -0.033 0.000 0.818 200 A HN 0.528 nan 8.150 nan 0.000 0.445 201 L N -0.976 120.186 121.223 -0.101 0.000 2.046 201 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 201 L C 3.092 179.942 176.870 -0.034 0.000 1.077 201 L CA 1.121 55.907 54.840 -0.091 0.000 0.747 201 L CB -0.534 41.467 42.059 -0.098 0.000 0.896 201 L HN 0.465 nan 8.230 nan 0.000 0.432 202 A N 0.045 122.858 122.820 -0.012 0.000 1.930 202 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 202 A C 2.193 179.807 177.584 0.050 0.000 1.175 202 A CA 1.237 53.287 52.037 0.021 0.000 0.627 202 A CB -0.571 18.448 19.000 0.032 0.000 0.815 202 A HN 0.348 nan 8.150 nan 0.000 0.443 203 I N -0.354 120.249 120.570 0.054 0.000 2.454 203 I HA -0.185 3.985 4.170 -0.001 0.000 0.254 203 I C 2.469 178.615 176.117 0.048 0.000 1.156 203 I CA 1.079 62.419 61.300 0.066 0.000 1.433 203 I CB -0.314 37.734 38.000 0.080 0.000 1.082 203 I HN 0.425 nan 8.210 nan 0.000 0.432 204 G N 0.412 109.229 108.800 0.028 0.000 2.494 204 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 204 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 204 G C 1.642 176.557 174.900 0.025 0.000 1.140 204 G CA 0.323 45.438 45.100 0.027 0.000 0.801 204 G HN 0.204 nan 8.290 nan 0.000 0.536 205 K N 0.044 120.450 120.400 0.009 0.000 2.262 205 K HA 0.275 4.595 4.320 -0.001 0.000 0.200 205 K C 1.916 178.517 176.600 0.001 0.000 1.049 205 K CA 0.648 56.926 56.287 -0.016 0.000 0.979 205 K CB -0.225 32.249 32.500 -0.044 0.000 0.773 205 K HN 0.302 nan 8.250 nan 0.000 0.474 206 L N -1.114 120.126 121.223 0.027 0.000 2.638 206 L HA 0.343 4.683 4.340 -0.001 0.000 0.232 206 L C 0.930 177.818 176.870 0.030 0.000 1.099 206 L CA 0.234 55.095 54.840 0.034 0.000 0.883 206 L CB 0.439 42.537 42.059 0.064 0.000 1.136 206 L HN 0.402 nan 8.230 nan 0.000 0.492 207 G N 0.898 109.719 108.800 0.034 0.000 2.198 207 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.260 207 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.260 207 G C 0.041 174.959 174.900 0.031 0.000 1.025 207 G CA 0.288 45.408 45.100 0.033 0.000 0.769 207 G HN 0.442 nan 8.290 nan 0.000 0.507 208 E N -0.712 119.509 120.200 0.035 0.000 2.288 208 E HA 0.370 4.719 4.350 -0.001 0.000 0.268 208 E C -0.207 176.417 176.600 0.039 0.000 0.885 208 E CA -1.117 55.299 56.400 0.025 0.000 0.767 208 E CB 1.095 30.796 29.700 0.002 0.000 1.220 208 E HN 0.128 nan 8.360 nan 0.000 0.427 209 N N 2.054 120.771 118.700 0.027 0.000 2.479 209 N HA 0.152 4.892 4.740 -0.001 0.000 0.257 209 N C -1.125 174.409 175.510 0.039 0.000 1.232 209 N CA 0.825 53.894 53.050 0.031 0.000 0.920 209 N CB 0.468 38.952 38.487 -0.005 0.000 1.105 209 N HN 0.417 nan 8.380 nan 0.000 0.444 210 M N 2.194 121.834 119.600 0.067 0.000 2.531 210 M HA 0.497 4.977 4.480 -0.001 0.000 0.286 210 M C -1.112 175.237 176.300 0.081 0.000 1.232 210 M CA -0.609 54.755 55.300 0.107 0.000 0.877 210 M CB 2.094 34.805 32.600 0.186 0.000 1.726 210 M HN 0.326 nan 8.290 nan 0.000 0.463 211 I N 2.286 122.906 120.570 0.084 0.000 2.656 211 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 211 I C -1.098 175.052 176.117 0.055 0.000 1.144 211 I CA -0.665 60.667 61.300 0.053 0.000 1.038 211 I CB 2.437 40.444 38.000 0.012 0.000 1.244 211 I HN 0.551 nan 8.210 nan 0.000 0.420 212 L N 6.207 127.457 121.223 0.045 0.000 2.356 212 L HA 0.217 4.556 4.340 -0.001 0.000 0.282 212 L C 1.209 178.094 176.870 0.026 0.000 1.132 212 L CA -0.187 54.673 54.840 0.033 0.000 0.923 212 L CB 0.442 42.519 42.059 0.029 0.000 1.278 212 L HN 0.605 nan 8.230 nan 0.000 0.436 213 K N 3.616 124.024 120.400 0.014 0.000 1.984 213 K HA -0.016 4.303 4.320 -0.001 0.000 0.209 213 K C 0.508 177.098 176.600 -0.017 0.000 1.046 213 K CA 1.421 57.698 56.287 -0.017 0.000 0.934 213 K CB 0.323 32.789 32.500 -0.056 0.000 0.717 213 K HN 0.693 nan 8.250 nan 0.000 0.438 214 R N -3.081 117.419 120.500 0.000 0.000 2.752 214 R HA 0.693 5.032 4.340 -0.001 0.000 0.277 214 R C -1.769 174.657 176.300 0.210 0.000 1.024 214 R CA -0.741 55.399 56.100 0.066 0.000 0.866 214 R CB 0.876 31.156 30.300 -0.033 0.000 1.278 214 R HN 0.040 nan 8.270 nan 0.000 0.473 215 A N 0.167 123.197 122.820 0.350 0.000 2.594 215 A HA 0.941 5.260 4.320 -0.001 0.000 0.291 215 A C -1.662 176.200 177.584 0.462 0.000 1.105 215 A CA -0.293 51.994 52.037 0.417 0.000 0.694 215 A CB 2.042 21.195 19.000 0.256 0.000 1.291 215 A HN 1.225 nan 8.150 nan 0.000 0.410 216 A N 0.651 123.611 122.820 0.234 0.000 2.549 216 A HA 0.869 5.189 4.320 -0.001 0.000 0.297 216 A C -1.252 176.301 177.584 -0.052 0.000 1.061 216 A CA -0.406 51.556 52.037 -0.124 0.000 0.690 216 A CB 1.080 19.834 19.000 -0.409 0.000 1.287 216 A HN 1.942 nan 8.150 nan 0.000 0.402 217 W N 0.341 121.473 121.300 -0.280 0.000 3.062 217 W HA 0.796 5.456 4.660 -0.000 0.000 0.336 217 W C -2.125 174.280 176.519 -0.191 0.000 1.224 217 W CA -1.188 56.050 57.345 -0.177 0.000 1.159 217 W CB 0.993 30.399 29.460 -0.091 0.000 1.454 217 W HN 0.658 nan 8.180 nan 0.000 0.569 218 V N 1.791 121.732 119.914 0.046 0.000 2.851 218 V HA 0.389 4.508 4.120 -0.001 0.000 0.307 218 V C -0.662 175.513 176.094 0.134 0.000 1.129 218 V CA -1.075 61.182 62.300 -0.072 0.000 0.932 218 V CB 2.263 33.997 31.823 -0.148 0.000 1.024 218 V HN 0.525 nan 8.190 nan 0.000 0.426 219 K N 2.797 123.289 120.400 0.155 0.000 2.324 219 K HA 0.845 5.165 4.320 -0.001 0.000 0.253 219 K C -1.556 175.091 176.600 0.078 0.000 0.932 219 K CA -0.809 55.567 56.287 0.148 0.000 0.799 219 K CB 2.852 35.481 32.500 0.214 0.000 1.154 219 K HN 0.364 nan 8.250 nan 0.000 0.425 220 V N 4.645 124.595 119.914 0.061 0.000 2.483 220 V HA 0.379 4.499 4.120 -0.001 0.000 0.297 220 V C -2.130 174.022 176.094 0.097 0.000 1.027 220 V CA -1.681 60.660 62.300 0.068 0.000 0.855 220 V CB 1.971 33.845 31.823 0.085 0.000 0.995 220 V HN 0.741 nan 8.190 nan 0.000 0.424 221 P HA 0.460 nan 4.420 nan 0.000 0.284 221 P C -0.585 176.860 177.300 0.243 0.000 1.292 221 P CA -0.484 62.700 63.100 0.140 0.000 0.800 221 P CB 1.248 33.012 31.700 0.108 0.000 1.188 222 A N -0.661 122.271 122.820 0.187 0.000 2.520 222 A HA 0.413 4.733 4.320 -0.001 0.000 0.235 222 A C 1.354 179.070 177.584 0.220 0.000 1.065 222 A CA 0.978 53.116 52.037 0.168 0.000 0.764 222 A CB -1.550 17.513 19.000 0.105 0.000 1.002 222 A HN 0.913 nan 8.150 nan 0.000 0.502 223 G N -0.162 108.710 108.800 0.119 0.000 2.213 223 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.226 223 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.226 223 G C -0.073 174.641 174.900 -0.309 0.000 0.992 223 G CA 0.312 45.372 45.100 -0.067 0.000 0.632 223 G HN 0.846 nan 8.290 nan 0.000 0.511 224 F N -0.655 119.351 119.950 0.093 0.000 2.577 224 F HA 0.803 5.330 4.527 -0.000 0.000 0.318 224 F C -0.231 175.655 175.800 0.143 0.000 1.065 224 F CA -1.440 56.621 58.000 0.102 0.000 0.929 224 F CB 1.877 40.936 39.000 0.098 0.000 1.237 224 F HN 0.124 nan 8.300 nan 0.000 0.468 225 Y N 0.858 121.248 120.300 0.150 0.000 2.504 225 Y HA 0.736 5.286 4.550 -0.000 0.000 0.344 225 Y C -1.907 174.020 175.900 0.044 0.000 1.023 225 Y CA -1.146 56.997 58.100 0.073 0.000 1.020 225 Y CB 1.764 40.239 38.460 0.025 0.000 1.282 225 Y HN 0.346 nan 8.280 nan 0.000 0.454 226 V N 5.396 124.820 119.914 -0.817 0.000 2.357 226 V HA 0.622 4.742 4.120 -0.001 0.000 0.284 226 V C 0.339 175.957 176.094 -0.793 0.000 1.018 226 V CA -0.333 61.617 62.300 -0.585 0.000 0.841 226 V CB 1.148 32.776 31.823 -0.324 0.000 0.991 226 V HN 0.993 nan 8.190 nan 0.000 0.437 227 G N 3.392 112.011 108.800 -0.301 0.000 2.377 227 G HA2 0.628 4.588 3.960 -0.001 0.000 0.299 227 G HA3 0.628 4.588 3.960 -0.001 0.000 0.299 227 G C -0.178 174.722 174.900 0.000 0.000 1.150 227 G CA -0.095 44.994 45.100 -0.019 0.000 0.847 227 G HN 0.904 nan 8.290 nan 0.000 0.501 228 S N 0.385 116.120 115.700 0.058 0.000 2.564 228 S HA 0.751 5.221 4.470 -0.001 0.000 0.274 228 S C -1.536 173.189 174.600 0.209 0.000 1.124 228 S CA -0.910 57.344 58.200 0.090 0.000 0.869 228 S CB 2.183 65.397 63.200 0.024 0.000 1.105 228 S HN 1.050 nan 8.310 nan 0.000 0.472 229 Y N 0.718 121.050 120.300 0.054 0.000 2.480 229 Y HA 0.597 5.147 4.550 -0.000 0.000 0.329 229 Y C -2.056 173.905 175.900 0.102 0.000 1.127 229 Y CA -0.784 57.363 58.100 0.078 0.000 1.037 229 Y CB 1.547 40.056 38.460 0.081 0.000 1.320 229 Y HN 0.770 nan 8.280 nan 0.000 0.446 230 V N 6.037 125.603 119.914 -0.580 0.000 2.448 230 V HA 0.321 4.441 4.120 -0.001 0.000 0.295 230 V C -0.897 174.735 176.094 -0.771 0.000 1.025 230 V CA -0.655 61.393 62.300 -0.421 0.000 0.859 230 V CB 1.351 33.066 31.823 -0.181 0.000 0.988 230 V HN 0.835 nan 8.190 nan 0.000 0.431 231 H N 2.776 121.568 119.070 -0.463 0.000 2.463 231 H HA 0.600 5.156 4.556 -0.000 0.000 0.332 231 H C 0.773 176.119 175.328 0.030 0.000 1.127 231 H CA 0.701 56.614 56.048 -0.225 0.000 1.238 231 H CB 1.635 31.435 29.762 0.064 0.000 1.478 231 H HN 0.959 nan 8.280 nan 0.000 0.499 232 G N 2.738 111.241 108.800 -0.496 0.000 2.256 232 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.272 232 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.272 232 G C 0.287 175.118 174.900 -0.115 0.000 1.076 232 G CA 0.138 45.092 45.100 -0.243 0.000 0.882 232 G HN 0.889 nan 8.290 nan 0.000 0.497 233 A N -0.021 122.723 122.820 -0.128 0.000 2.507 233 A HA 0.646 4.965 4.320 -0.001 0.000 0.235 233 A C 0.828 178.400 177.584 -0.020 0.000 1.070 233 A CA 0.562 52.561 52.037 -0.063 0.000 0.768 233 A CB 0.253 19.219 19.000 -0.058 0.000 1.011 233 A HN 0.701 nan 8.150 nan 0.000 0.502 234 M N 1.462 121.065 119.600 0.005 0.000 2.364 234 M HA 0.224 4.703 4.480 -0.001 0.000 0.334 234 M C -0.458 175.879 176.300 0.062 0.000 1.107 234 M CA -0.529 54.791 55.300 0.034 0.000 0.988 234 M CB 1.713 34.330 32.600 0.029 0.000 1.673 234 M HN 0.920 nan 8.290 nan 0.000 0.441 235 H N 2.153 121.219 119.070 -0.007 0.000 2.722 235 H HA 0.332 4.888 4.556 -0.001 0.000 0.328 235 H C -0.620 174.705 175.328 -0.005 0.000 1.067 235 H CA 0.415 56.460 56.048 -0.004 0.000 1.447 235 H CB 0.641 30.402 29.762 -0.001 0.000 1.469 235 H HN 0.647 nan 8.280 nan 0.000 0.544 236 S N 5.016 120.412 115.700 -0.506 0.000 2.666 236 S HA 0.108 4.578 4.470 -0.001 0.000 0.165 236 S C -2.456 171.914 174.600 -0.383 0.000 0.865 236 S CA -0.802 57.176 58.200 -0.369 0.000 1.038 236 S CB 0.677 63.782 63.200 -0.157 0.000 1.507 236 S HN 0.623 nan 8.310 nan 0.000 0.422 237 P HA -0.046 nan 4.420 nan 0.000 0.234 237 P C 1.412 178.536 177.300 -0.294 0.000 1.167 237 P CA 1.046 63.975 63.100 -0.286 0.000 0.763 237 P CB -0.048 31.537 31.700 -0.191 0.000 0.835 238 S N -0.467 115.055 115.700 -0.297 0.000 2.496 238 S HA 0.025 4.495 4.470 -0.001 0.000 0.224 238 S C 1.181 175.499 174.600 -0.470 0.000 0.996 238 S CA 0.001 57.988 58.200 -0.356 0.000 0.927 238 S CB -0.968 62.115 63.200 -0.194 0.000 0.774 238 S HN 0.123 nan 8.310 nan 0.000 0.524 239 L N 3.653 124.667 121.223 -0.348 0.000 2.657 239 L HA 0.361 4.701 4.340 -0.001 0.000 0.239 239 L C -0.277 176.482 176.870 -0.185 0.000 1.215 239 L CA -0.744 53.953 54.840 -0.239 0.000 1.161 239 L CB -0.459 41.516 42.059 -0.141 0.000 1.436 239 L HN 0.244 nan 8.230 nan 0.000 0.414 240 H N 3.532 122.580 119.070 -0.035 0.000 3.173 240 H HA -0.091 4.465 4.556 -0.001 0.000 0.311 240 H C 0.785 176.101 175.328 -0.019 0.000 0.972 240 H CA 0.632 56.665 56.048 -0.025 0.000 1.384 240 H CB 0.368 30.120 29.762 -0.018 0.000 1.349 240 H HN 0.566 nan 8.280 nan 0.000 0.582 241 N N -0.787 117.979 118.700 0.111 0.000 2.927 241 N HA -0.261 4.478 4.740 -0.001 0.000 0.215 241 N C 0.254 175.781 175.510 0.028 0.000 0.868 241 N CA 0.930 54.016 53.050 0.059 0.000 1.075 241 N CB -0.809 37.711 38.487 0.055 0.000 0.989 241 N HN 0.419 nan 8.380 nan 0.000 0.609 242 L N 2.056 123.286 121.223 0.011 0.000 2.371 242 L HA 0.462 4.802 4.340 -0.001 0.000 0.272 242 L C -0.255 176.607 176.870 -0.013 0.000 1.124 242 L CA -0.279 54.557 54.840 -0.007 0.000 0.816 242 L CB 1.443 43.487 42.059 -0.025 0.000 1.129 242 L HN -0.040 nan 8.230 nan 0.000 0.448 243 V N 6.314 126.222 119.914 -0.010 0.000 2.483 243 V HA 0.455 4.575 4.120 -0.001 0.000 0.297 243 V C -0.244 175.842 176.094 -0.012 0.000 1.027 243 V CA -0.585 61.707 62.300 -0.014 0.000 0.855 243 V CB 1.488 33.303 31.823 -0.013 0.000 0.995 243 V HN 0.624 nan 8.190 nan 0.000 0.424 244 L N 4.114 125.330 121.223 -0.012 0.000 2.334 244 L HA 1.046 5.386 4.340 -0.001 0.000 0.273 244 L C 0.645 177.516 176.870 0.001 0.000 1.013 244 L CA -0.186 54.657 54.840 0.005 0.000 0.816 244 L CB 1.962 44.029 42.059 0.014 0.000 1.278 244 L HN 0.835 nan 8.230 nan 0.000 0.431 245 G N 0.805 109.615 108.800 0.016 0.000 2.490 245 G HA2 0.176 4.136 3.960 -0.001 0.000 0.308 245 G HA3 0.176 4.136 3.960 -0.001 0.000 0.308 245 G C -0.520 174.390 174.900 0.015 0.000 1.286 245 G CA -0.435 44.670 45.100 0.008 0.000 0.825 245 G HN 0.497 nan 8.290 nan 0.000 0.479 246 K N -1.486 118.922 120.400 0.012 0.000 2.284 246 K HA 0.271 4.591 4.320 -0.001 0.000 0.198 246 K C -0.504 175.943 176.600 -0.255 0.000 1.048 246 K CA 0.588 56.798 56.287 -0.128 0.000 0.987 246 K CB 0.073 32.475 32.500 -0.164 0.000 0.800 246 K HN 0.402 nan 8.250 nan 0.000 0.486 247 Y N -0.937 119.423 120.300 0.099 0.000 2.477 247 Y HA 0.557 5.106 4.550 -0.000 0.000 0.347 247 Y C 0.090 176.044 175.900 0.091 0.000 0.981 247 Y CA -1.161 57.015 58.100 0.127 0.000 1.033 247 Y CB 2.414 40.966 38.460 0.153 0.000 1.245 247 Y HN -0.058 nan 8.280 nan 0.000 0.455 248 G N 0.576 109.543 108.800 0.279 0.000 2.662 248 G HA2 0.762 4.721 3.960 -0.001 0.000 0.302 248 G HA3 0.762 4.721 3.960 -0.001 0.000 0.302 248 G C -1.815 173.181 174.900 0.159 0.000 1.389 248 G CA -0.874 44.323 45.100 0.160 0.000 0.998 248 G HN 0.823 nan 8.290 nan 0.000 0.502 249 A N 1.654 124.554 122.820 0.133 0.000 2.449 249 A HA 0.861 5.180 4.320 -0.001 0.000 0.302 249 A C -1.096 176.538 177.584 0.084 0.000 1.048 249 A CA -0.565 51.553 52.037 0.134 0.000 0.708 249 A CB 1.435 20.550 19.000 0.193 0.000 1.274 249 A HN 0.727 nan 8.150 nan 0.000 0.410 250 L N 1.776 123.033 121.223 0.057 0.000 2.365 250 L HA 0.670 5.009 4.340 -0.001 0.000 0.273 250 L C -1.106 175.807 176.870 0.072 0.000 1.000 250 L CA -1.044 53.802 54.840 0.011 0.000 0.819 250 L CB 2.139 44.148 42.059 -0.083 0.000 1.284 250 L HN 0.434 nan 8.230 nan 0.000 0.418 251 V N 4.258 124.199 119.914 0.046 0.000 2.409 251 V HA 0.405 4.524 4.120 -0.001 0.000 0.290 251 V C 0.065 176.160 176.094 0.002 0.000 1.017 251 V CA -0.361 61.988 62.300 0.082 0.000 0.841 251 V CB 1.818 33.699 31.823 0.097 0.000 1.003 251 V HN 0.521 nan 8.190 nan 0.000 0.426 252 I N 4.396 124.937 120.570 -0.048 0.000 2.352 252 I HA 0.398 4.567 4.170 -0.001 0.000 0.290 252 I C -0.029 176.058 176.117 -0.050 0.000 1.036 252 I CA 0.161 61.369 61.300 -0.153 0.000 1.336 252 I CB 0.692 38.424 38.000 -0.447 0.000 1.407 252 I HN 0.556 nan 8.210 nan 0.000 0.497 253 C N 4.305 123.635 119.300 0.050 0.000 2.667 253 C HA 0.497 4.957 4.460 -0.001 0.000 0.323 253 C C 0.058 175.110 174.990 0.104 0.000 1.214 253 C CA -0.784 58.292 59.018 0.097 0.000 1.721 253 C CB 1.575 29.400 27.740 0.143 0.000 2.275 253 C HN 0.707 nan 8.230 nan 0.000 0.491 254 E N 0.671 120.853 120.200 -0.029 0.000 2.158 254 E HA 0.619 4.969 4.350 -0.001 0.000 0.271 254 E C -0.814 175.657 176.600 -0.216 0.000 0.911 254 E CA 0.161 56.373 56.400 -0.313 0.000 0.767 254 E CB 1.270 30.780 29.700 -0.318 0.000 1.120 254 E HN 0.777 nan 8.360 nan 0.000 0.405 255 T N 1.510 115.920 114.554 -0.241 0.000 2.977 255 T HA 0.147 4.496 4.350 -0.001 0.000 0.345 255 T C -0.009 174.612 174.700 -0.130 0.000 1.562 255 T CA -0.069 61.941 62.100 -0.149 0.000 1.090 255 T CB 0.952 69.757 68.868 -0.105 0.000 1.383 255 T HN 0.389 nan 8.240 nan 0.000 0.484 256 S N 1.791 117.428 115.700 -0.105 0.000 2.540 256 S HA 0.290 4.760 4.470 -0.001 0.000 0.218 256 S C 0.388 174.950 174.600 -0.063 0.000 0.977 256 S CA -0.398 57.756 58.200 -0.076 0.000 0.918 256 S CB 0.055 63.215 63.200 -0.067 0.000 0.806 256 S HN 0.667 nan 8.310 nan 0.000 0.496 257 E N 1.804 121.956 120.200 -0.080 0.000 2.398 257 E HA 0.236 4.586 4.350 -0.001 0.000 0.263 257 E C -0.067 176.486 176.600 -0.078 0.000 1.046 257 E CA -0.194 56.157 56.400 -0.082 0.000 0.908 257 E CB 0.627 30.265 29.700 -0.105 0.000 0.963 257 E HN 0.431 nan 8.360 nan 0.000 0.431 258 L N 3.417 124.603 121.223 -0.062 0.000 2.499 258 L HA -0.049 4.291 4.340 -0.001 0.000 0.273 258 L C 2.050 178.877 176.870 -0.072 0.000 1.195 258 L CA 0.033 54.847 54.840 -0.044 0.000 0.882 258 L CB 0.289 42.332 42.059 -0.028 0.000 1.133 258 L HN 0.474 nan 8.230 nan 0.000 0.483 259 K N 3.847 124.228 120.400 -0.032 0.000 2.152 259 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 259 K C 1.532 178.115 176.600 -0.027 0.000 1.048 259 K CA 1.869 58.138 56.287 -0.030 0.000 0.933 259 K CB -0.150 32.442 32.500 0.152 0.000 0.721 259 K HN 0.759 nan 8.250 nan 0.000 0.447 260 A N 1.348 124.166 122.820 -0.002 0.000 2.178 260 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 260 A C 1.267 178.841 177.584 -0.017 0.000 1.157 260 A CA 1.290 53.330 52.037 0.006 0.000 0.689 260 A CB -0.269 18.737 19.000 0.010 0.000 0.787 260 A HN 0.464 nan 8.150 nan 0.000 0.465 261 N N -0.811 117.857 118.700 -0.054 0.000 2.204 261 N HA 0.265 5.005 4.740 -0.001 0.000 0.219 261 N C 0.386 175.838 175.510 -0.098 0.000 1.151 261 N CA 0.172 53.188 53.050 -0.056 0.000 0.867 261 N CB 0.718 39.175 38.487 -0.049 0.000 1.043 261 N HN 0.452 nan 8.380 nan 0.000 0.516 262 L N -0.466 120.657 121.223 -0.168 0.000 2.906 262 L HA 0.384 4.724 4.340 -0.001 0.000 0.255 262 L C 1.936 178.725 176.870 -0.134 0.000 1.166 262 L CA -0.048 54.625 54.840 -0.279 0.000 0.977 262 L CB 0.253 41.888 42.059 -0.707 0.000 1.313 262 L HN -0.062 nan 8.230 nan 0.000 0.549 263 A N 0.763 123.579 122.820 -0.006 0.000 1.873 263 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 263 A C 1.872 179.507 177.584 0.085 0.000 1.193 263 A CA 2.208 54.302 52.037 0.095 0.000 0.629 263 A CB -0.326 18.725 19.000 0.085 0.000 0.826 263 A HN 0.351 nan 8.150 nan 0.000 0.447 264 D N -0.564 119.863 120.400 0.044 0.000 2.117 264 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 264 D C 1.915 178.238 176.300 0.039 0.000 0.982 264 D CA 1.418 55.446 54.000 0.047 0.000 0.828 264 D CB -0.456 40.369 40.800 0.042 0.000 0.967 264 D HN 0.356 nan 8.370 nan 0.000 0.464 265 L N 1.290 122.499 121.223 -0.023 0.000 2.012 265 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 265 L C 2.252 179.146 176.870 0.040 0.000 1.073 265 L CA 2.279 57.074 54.840 -0.075 0.000 0.748 265 L CB -1.007 40.881 42.059 -0.285 0.000 0.891 265 L HN 0.042 nan 8.230 nan 0.000 0.431 266 G N -0.806 108.060 108.800 0.109 0.000 2.446 266 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.217 266 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.217 266 G C 1.819 176.824 174.900 0.175 0.000 1.168 266 G CA 0.897 46.159 45.100 0.271 0.000 0.771 266 G HN 0.443 nan 8.290 nan 0.000 0.551 267 R N 0.170 120.755 120.500 0.142 0.000 2.081 267 R HA -0.012 4.327 4.340 -0.001 0.000 0.235 267 R C 2.752 179.056 176.300 0.007 0.000 1.131 267 R CA 1.264 57.432 56.100 0.113 0.000 0.960 267 R CB -0.217 30.149 30.300 0.110 0.000 0.856 267 R HN 0.269 nan 8.270 nan 0.000 0.436 268 R N 0.104 120.619 120.500 0.024 0.000 2.096 268 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 268 R C 2.323 178.657 176.300 0.057 0.000 1.127 268 R CA 1.307 57.412 56.100 0.009 0.000 0.968 268 R CB -0.213 30.136 30.300 0.082 0.000 0.861 268 R HN 0.255 nan 8.270 nan 0.000 0.440 269 L N -0.958 120.325 121.223 0.101 0.000 2.056 269 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 269 L C 2.492 179.422 176.870 0.100 0.000 1.078 269 L CA 1.368 56.274 54.840 0.111 0.000 0.749 269 L CB -0.772 41.347 42.059 0.100 0.000 0.901 269 L HN 0.386 nan 8.230 nan 0.000 0.433 270 G N -0.774 108.080 108.800 0.091 0.000 2.418 270 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 270 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 270 G C 1.497 176.431 174.900 0.057 0.000 1.158 270 G CA 0.371 45.551 45.100 0.133 0.000 0.771 270 G HN 0.375 nan 8.290 nan 0.000 0.545 271 Q N -0.738 118.936 119.800 -0.210 0.000 2.096 271 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 271 Q C 2.260 178.143 176.000 -0.195 0.000 0.982 271 Q CA 1.607 57.146 55.803 -0.440 0.000 0.850 271 Q CB -0.271 28.119 28.738 -0.580 0.000 0.901 271 Q HN 0.755 nan 8.270 nan 0.000 0.422 272 H N 0.025 119.005 119.070 -0.150 0.000 2.319 272 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 272 H C 1.845 177.102 175.328 -0.118 0.000 1.092 272 H CA 1.749 57.729 56.048 -0.113 0.000 1.302 272 H CB -0.025 29.733 29.762 -0.007 0.000 1.373 272 H HN 0.004 nan 8.280 nan 0.000 0.497 273 V N -0.365 119.519 119.914 -0.050 0.000 2.343 273 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 273 V C 2.564 178.596 176.094 -0.104 0.000 1.051 273 V CA 1.524 63.755 62.300 -0.115 0.000 1.036 273 V CB -0.579 31.220 31.823 -0.040 0.000 0.654 273 V HN 0.336 nan 8.190 nan 0.000 0.451 274 V N 0.921 120.805 119.914 -0.049 0.000 2.261 274 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 274 V C 2.623 178.570 176.094 -0.245 0.000 1.047 274 V CA 2.350 64.604 62.300 -0.077 0.000 1.015 274 V CB -1.338 30.480 31.823 -0.007 0.000 0.642 274 V HN 0.607 nan 8.190 nan 0.000 0.446 275 G N -1.065 107.551 108.800 -0.307 0.000 2.421 275 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 275 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 275 G C 1.327 176.039 174.900 -0.314 0.000 1.143 275 G CA 0.669 45.565 45.100 -0.341 0.000 0.784 275 G HN 0.382 nan 8.290 nan 0.000 0.541 276 M N 0.052 119.415 119.600 -0.395 0.000 2.337 276 M HA 0.431 4.911 4.480 -0.001 0.000 0.256 276 M C 1.468 177.639 176.300 -0.215 0.000 1.075 276 M CA -0.267 54.817 55.300 -0.359 0.000 1.024 276 M CB -0.257 31.966 32.600 -0.629 0.000 1.429 276 M HN 0.308 nan 8.290 nan 0.000 0.497 277 A N 2.955 125.673 122.820 -0.170 0.000 2.154 277 A HA -0.128 4.192 4.320 -0.001 0.000 0.274 277 A C -2.079 175.491 177.584 -0.024 0.000 1.373 277 A CA 0.011 52.017 52.037 -0.051 0.000 0.751 277 A CB -2.008 16.998 19.000 0.009 0.000 1.149 277 A HN 0.340 nan 8.150 nan 0.000 0.337 278 P HA 0.265 nan 4.420 nan 0.000 0.272 278 P C 0.803 178.218 177.300 0.192 0.000 1.223 278 P CA -0.228 62.856 63.100 -0.027 0.000 0.784 278 P CB 0.738 32.316 31.700 -0.204 0.000 0.923 279 L N 0.245 121.600 121.223 0.220 0.000 2.554 279 L HA 0.117 4.457 4.340 -0.001 0.000 0.225 279 L C 1.093 178.158 176.870 0.325 0.000 1.104 279 L CA 0.452 55.450 54.840 0.262 0.000 0.866 279 L CB -0.025 42.118 42.059 0.140 0.000 1.047 279 L HN 0.543 nan 8.230 nan 0.000 0.468 280 S N -3.204 112.728 115.700 0.388 0.000 2.587 280 S HA 0.305 4.775 4.470 -0.001 0.000 0.269 280 S C 0.287 175.145 174.600 0.430 0.000 1.154 280 S CA -0.746 57.669 58.200 0.359 0.000 0.824 280 S CB 1.804 65.110 63.200 0.177 0.000 1.118 280 S HN -0.258 nan 8.310 nan 0.000 0.462 281 V N 1.560 121.714 119.914 0.400 0.000 2.358 281 V HA 0.280 4.399 4.120 -0.001 0.000 0.246 281 V C 2.036 178.225 176.094 0.159 0.000 1.047 281 V CA 2.264 64.746 62.300 0.304 0.000 1.035 281 V CB -1.811 30.160 31.823 0.247 0.000 0.658 281 V HN 1.781 nan 8.190 nan 0.000 0.452 282 G N -0.113 108.765 108.800 0.130 0.000 2.542 282 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.235 282 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.235 282 G C -0.045 174.896 174.900 0.068 0.000 1.286 282 G CA 0.088 45.240 45.100 0.086 0.000 0.904 282 G HN 1.169 nan 8.290 nan 0.000 0.577 283 S N -2.022 113.708 115.700 0.050 0.000 2.550 283 S HA 0.601 5.070 4.470 -0.001 0.000 0.270 283 S C 0.960 175.575 174.600 0.026 0.000 1.145 283 S CA 0.217 58.440 58.200 0.038 0.000 0.852 283 S CB 1.373 64.594 63.200 0.036 0.000 1.119 283 S HN 1.132 nan 8.310 nan 0.000 0.465 284 L N 1.872 123.106 121.223 0.018 0.000 2.376 284 L HA 0.049 4.389 4.340 -0.001 0.000 0.219 284 L C 1.286 178.162 176.870 0.009 0.000 1.133 284 L CA 0.784 55.629 54.840 0.008 0.000 0.816 284 L CB -0.286 41.773 42.059 -0.000 0.000 0.933 284 L HN 0.644 nan 8.230 nan 0.000 0.449 285 D N -0.458 119.950 120.400 0.013 0.000 2.224 285 D HA -0.060 4.580 4.640 -0.001 0.000 0.205 285 D C 0.561 176.870 176.300 0.014 0.000 0.965 285 D CA 0.698 54.705 54.000 0.012 0.000 0.852 285 D CB -0.127 40.681 40.800 0.014 0.000 0.947 285 D HN 0.267 nan 8.370 nan 0.000 0.494 286 D N 1.678 122.089 120.400 0.018 0.000 2.368 286 D HA 0.065 4.704 4.640 -0.001 0.000 0.240 286 D C 0.837 177.148 176.300 0.017 0.000 1.169 286 D CA 0.209 54.221 54.000 0.019 0.000 0.906 286 D CB 0.957 41.772 40.800 0.025 0.000 1.187 286 D HN -0.036 nan 8.370 nan 0.000 0.435 287 E N 0.651 120.861 120.200 0.017 0.000 2.318 287 E HA 0.319 4.668 4.350 -0.001 0.000 0.265 287 E C -2.069 174.542 176.600 0.019 0.000 1.069 287 E CA -1.773 54.637 56.400 0.016 0.000 0.893 287 E CB -0.317 29.392 29.700 0.014 0.000 1.076 287 E HN 0.096 nan 8.360 nan 0.000 0.414 288 P HA -0.011 nan 4.420 nan 0.000 0.266 288 P C 0.535 177.849 177.300 0.024 0.000 1.186 288 P CA 0.445 63.560 63.100 0.024 0.000 0.767 288 P CB 0.450 32.164 31.700 0.023 0.000 0.820 289 G N 1.157 109.973 108.800 0.028 0.000 3.324 289 G HA2 0.474 4.433 3.960 -0.001 0.000 0.251 289 G HA3 0.474 4.433 3.960 -0.001 0.000 0.251 289 G C 0.538 175.451 174.900 0.022 0.000 1.072 289 G CA 0.325 45.440 45.100 0.025 0.000 0.787 289 G HN 0.936 nan 8.290 nan 0.000 0.537 290 G N 1.156 109.968 108.800 0.021 0.000 2.828 290 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.463 290 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.463 290 G C 0.692 175.600 174.900 0.013 0.000 1.394 290 G CA 0.110 45.219 45.100 0.015 0.000 0.862 290 G HN 0.655 nan 8.290 nan 0.000 0.540 291 E N -0.578 119.623 120.200 0.003 0.000 2.455 291 E HA 0.151 4.500 4.350 -0.001 0.000 0.202 291 E C 1.834 178.429 176.600 -0.008 0.000 1.045 291 E CA 1.573 57.968 56.400 -0.007 0.000 0.872 291 E CB -0.032 29.659 29.700 -0.016 0.000 0.792 291 E HN 1.440 nan 8.360 nan 0.000 0.542 292 A N 1.143 123.964 122.820 0.001 0.000 2.503 292 A HA 0.133 4.452 4.320 -0.001 0.000 0.263 292 A C 0.376 177.967 177.584 0.012 0.000 1.258 292 A CA -0.412 51.627 52.037 0.003 0.000 0.936 292 A CB 0.126 19.128 19.000 0.004 0.000 1.070 292 A HN 0.158 nan 8.150 nan 0.000 0.522 293 E N -0.427 119.783 120.200 0.018 0.000 2.415 293 E HA 0.248 4.598 4.350 -0.001 0.000 0.262 293 E C 0.832 177.452 176.600 0.032 0.000 1.038 293 E CA 0.817 57.234 56.400 0.028 0.000 0.921 293 E CB 0.658 30.380 29.700 0.037 0.000 0.950 293 E HN 0.104 nan 8.360 nan 0.000 0.438 294 T N 3.122 117.701 114.554 0.042 0.000 3.034 294 T HA 0.105 4.455 4.350 -0.001 0.000 0.248 294 T C -0.305 174.440 174.700 0.075 0.000 1.040 294 T CA 0.070 62.203 62.100 0.055 0.000 1.107 294 T CB 0.164 69.066 68.868 0.057 0.000 0.932 294 T HN 0.318 nan 8.240 nan 0.000 0.474 295 K N 2.135 122.578 120.400 0.071 0.000 2.349 295 K HA 0.270 4.590 4.320 -0.001 0.000 0.289 295 K C 1.076 177.718 176.600 0.070 0.000 1.064 295 K CA -0.217 56.121 56.287 0.084 0.000 0.947 295 K CB 0.988 33.530 32.500 0.070 0.000 1.007 295 K HN 0.149 nan 8.250 nan 0.000 0.478 296 M N 3.412 123.049 119.600 0.062 0.000 2.088 296 M HA -0.277 4.202 4.480 -0.001 0.000 0.256 296 M C 1.383 177.692 176.300 0.015 0.000 1.071 296 M CA 1.982 57.292 55.300 0.017 0.000 1.097 296 M CB -0.110 32.430 32.600 -0.100 0.000 1.315 296 M HN 0.667 nan 8.290 nan 0.000 0.406 297 L N -0.594 120.638 121.223 0.016 0.000 2.187 297 L HA -0.196 4.143 4.340 -0.001 0.000 0.213 297 L C 2.025 178.899 176.870 0.006 0.000 1.100 297 L CA 1.162 56.001 54.840 -0.003 0.000 0.765 297 L CB -0.503 41.564 42.059 0.013 0.000 0.904 297 L HN 0.363 nan 8.230 nan 0.000 0.437 298 S N -1.875 113.842 115.700 0.029 0.000 2.548 298 S HA 0.052 4.521 4.470 -0.001 0.000 0.215 298 S C 0.665 175.293 174.600 0.047 0.000 0.976 298 S CA -0.098 58.123 58.200 0.034 0.000 0.908 298 S CB 0.053 63.275 63.200 0.036 0.000 0.781 298 S HN 0.402 nan 8.310 nan 0.000 0.519 299 Q N 1.967 121.808 119.800 0.069 0.000 2.392 299 Q HA 0.171 4.511 4.340 -0.001 0.000 0.262 299 Q C -2.665 173.412 176.000 0.129 0.000 1.003 299 Q CA -1.786 54.083 55.803 0.110 0.000 0.888 299 Q CB -0.022 28.834 28.738 0.197 0.000 1.260 299 Q HN 0.064 nan 8.270 nan 0.000 0.435 300 P HA -0.118 nan 4.420 nan 0.000 0.266 300 P C -1.075 176.337 177.300 0.186 0.000 1.215 300 P CA 0.233 63.396 63.100 0.105 0.000 0.763 300 P CB -0.045 31.683 31.700 0.048 0.000 0.806 301 Y N 4.380 124.690 120.300 0.016 0.000 2.895 301 Y HA -0.150 4.400 4.550 -0.001 0.000 0.334 301 Y C 1.518 177.429 175.900 0.018 0.000 1.261 301 Y CA -0.564 57.514 58.100 -0.035 0.000 1.560 301 Y CB 0.516 38.893 38.460 -0.138 0.000 1.253 301 Y HN 0.308 nan 8.280 nan 0.000 0.582 302 L N 6.069 127.172 121.223 -0.198 0.000 1.978 302 L HA -0.281 4.059 4.340 -0.001 0.000 0.218 302 L C 1.398 177.841 176.870 -0.712 0.000 1.075 302 L CA 2.018 56.596 54.840 -0.437 0.000 0.767 302 L CB -0.559 41.304 42.059 -0.326 0.000 0.890 302 L HN 0.831 nan 8.230 nan 0.000 0.434 303 L N -0.876 119.544 121.223 -1.338 0.000 2.627 303 L HA 0.165 4.505 4.340 -0.001 0.000 0.232 303 L C -0.304 176.254 176.870 -0.520 0.000 1.150 303 L CA 0.251 54.606 54.840 -0.809 0.000 0.917 303 L CB -0.421 41.263 42.059 -0.625 0.000 1.104 303 L HN 0.401 nan 8.230 nan 0.000 0.445 304 D N -1.226 118.888 120.400 -0.477 0.000 2.492 304 D HA 0.115 4.755 4.640 -0.001 0.000 0.229 304 D C -2.199 174.092 176.300 -0.015 0.000 1.345 304 D CA -0.886 53.053 54.000 -0.102 0.000 0.912 304 D CB 1.112 41.968 40.800 0.093 0.000 1.526 304 D HN -0.253 nan 8.370 nan 0.000 0.505 305 P HA -0.072 nan 4.420 nan 0.000 0.223 305 P C 1.281 178.600 177.300 0.031 0.000 1.144 305 P CA 0.685 63.783 63.100 -0.004 0.000 0.783 305 P CB 0.378 32.060 31.700 -0.030 0.000 0.771 306 S N -0.107 115.613 115.700 0.033 0.000 2.374 306 S HA -0.122 4.348 4.470 -0.001 0.000 0.227 306 S C 1.217 175.851 174.600 0.056 0.000 1.037 306 S CA 1.077 59.300 58.200 0.039 0.000 1.024 306 S CB -0.912 62.311 63.200 0.039 0.000 0.861 306 S HN 0.274 nan 8.310 nan 0.000 0.456 307 I N -0.505 120.119 120.570 0.091 0.000 2.750 307 I HA 0.573 4.742 4.170 -0.001 0.000 0.308 307 I C 0.321 176.507 176.117 0.114 0.000 1.016 307 I CA -1.168 60.189 61.300 0.095 0.000 1.098 307 I CB 1.707 39.773 38.000 0.110 0.000 1.279 307 I HN -0.020 nan 8.210 nan 0.000 0.454 308 T N 0.744 115.344 114.554 0.076 0.000 2.788 308 T HA 0.232 4.582 4.350 -0.001 0.000 0.280 308 T C 0.803 175.527 174.700 0.040 0.000 0.984 308 T CA -0.557 61.580 62.100 0.062 0.000 0.972 308 T CB 1.462 70.349 68.868 0.032 0.000 1.039 308 T HN 0.732 nan 8.240 nan 0.000 0.530 309 L N 1.284 122.487 121.223 -0.033 0.000 2.141 309 L HA 0.210 4.550 4.340 -0.001 0.000 0.209 309 L C 2.549 179.362 176.870 -0.095 0.000 1.094 309 L CA 2.180 56.922 54.840 -0.164 0.000 0.763 309 L CB -1.151 40.663 42.059 -0.409 0.000 0.908 309 L HN 0.965 nan 8.230 nan 0.000 0.437 310 G N -1.289 107.476 108.800 -0.059 0.000 2.418 310 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 310 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 310 G C 1.431 176.301 174.900 -0.050 0.000 1.158 310 G CA 0.756 45.827 45.100 -0.048 0.000 0.771 310 G HN 0.530 nan 8.290 nan 0.000 0.545 311 Q N -1.092 118.693 119.800 -0.025 0.000 2.224 311 Q HA -0.078 4.262 4.340 -0.001 0.000 0.203 311 Q C 2.158 178.138 176.000 -0.033 0.000 0.970 311 Q CA 1.086 56.876 55.803 -0.021 0.000 0.865 311 Q CB -0.219 28.525 28.738 0.009 0.000 0.922 311 Q HN 0.684 nan 8.270 nan 0.000 0.445 312 Y N 0.094 120.287 120.300 -0.178 0.000 2.184 312 Y HA -0.131 4.419 4.550 -0.001 0.000 0.290 312 Y C 2.026 177.833 175.900 -0.154 0.000 1.129 312 Y CA 1.046 58.983 58.100 -0.271 0.000 1.144 312 Y CB -0.303 37.714 38.460 -0.739 0.000 0.995 312 Y HN -0.087 nan 8.280 nan 0.000 0.513 313 V N 0.510 120.172 119.914 -0.419 0.000 2.535 313 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 313 V C 2.295 178.277 176.094 -0.186 0.000 1.045 313 V CA 2.041 64.099 62.300 -0.404 0.000 1.058 313 V CB -0.355 31.327 31.823 -0.236 0.000 0.689 313 V HN 0.613 nan 8.190 nan 0.000 0.461 314 Q N 0.136 119.853 119.800 -0.137 0.000 2.082 314 Q HA -0.252 4.087 4.340 -0.001 0.000 0.211 314 Q C -0.098 175.832 176.000 -0.117 0.000 1.002 314 Q CA 2.947 58.689 55.803 -0.102 0.000 0.868 314 Q CB -1.058 27.632 28.738 -0.080 0.000 0.931 314 Q HN 0.536 nan 8.270 nan 0.000 0.414 315 P HA -0.133 nan 4.420 nan 0.000 0.219 315 P C -0.044 177.072 177.300 -0.307 0.000 1.146 315 P CA 1.369 64.329 63.100 -0.233 0.000 0.808 315 P CB -0.061 31.462 31.700 -0.295 0.000 0.779 316 H N -1.920 117.009 119.070 -0.236 0.000 2.543 316 H HA 0.313 4.869 4.556 -0.000 0.000 0.269 316 H C 1.269 176.491 175.328 -0.177 0.000 1.005 316 H CA 0.726 56.643 56.048 -0.219 0.000 1.146 316 H CB -0.731 28.858 29.762 -0.287 0.000 1.353 316 H HN 0.046 nan 8.280 nan 0.000 0.595 317 G N 0.512 109.266 108.800 -0.076 0.000 2.272 317 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.280 317 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.280 317 G C -0.483 174.369 174.900 -0.080 0.000 1.067 317 G CA 0.397 45.449 45.100 -0.080 0.000 0.902 317 G HN 0.286 nan 8.290 nan 0.000 0.500 318 V N 0.164 120.031 119.914 -0.077 0.000 2.686 318 V HA 0.765 4.885 4.120 -0.001 0.000 0.306 318 V C 0.136 176.191 176.094 -0.066 0.000 1.065 318 V CA -0.196 62.057 62.300 -0.079 0.000 0.894 318 V CB 2.324 34.091 31.823 -0.094 0.000 1.004 318 V HN 0.873 nan 8.190 nan 0.000 0.424 319 S N 3.061 118.732 115.700 -0.049 0.000 2.482 319 S HA 0.739 5.209 4.470 -0.001 0.000 0.303 319 S C -0.653 173.949 174.600 0.004 0.000 1.091 319 S CA -0.823 57.362 58.200 -0.026 0.000 1.057 319 S CB 1.867 65.054 63.200 -0.021 0.000 1.031 319 S HN 0.413 nan 8.310 nan 0.000 0.485 320 V N 3.428 123.352 119.914 0.017 0.000 2.432 320 V HA 0.191 4.310 4.120 -0.001 0.000 0.271 320 V C 1.105 177.243 176.094 0.074 0.000 1.046 320 V CA -0.210 62.118 62.300 0.047 0.000 0.945 320 V CB 0.925 32.776 31.823 0.047 0.000 0.992 320 V HN 0.947 nan 8.190 nan 0.000 0.471 321 V N 0.178 120.136 119.914 0.074 0.000 3.645 321 V HA 0.520 4.640 4.120 -0.001 0.000 0.275 321 V C 0.235 176.378 176.094 0.083 0.000 1.356 321 V CA 0.468 62.826 62.300 0.097 0.000 1.051 321 V CB 0.605 32.519 31.823 0.152 0.000 0.828 321 V HN 0.783 nan 8.190 nan 0.000 0.441 322 D N -0.467 119.965 120.400 0.052 0.000 2.798 322 D HA 0.475 5.115 4.640 -0.001 0.000 0.265 322 D C -1.597 174.779 176.300 0.126 0.000 1.223 322 D CA -0.075 53.945 54.000 0.033 0.000 0.743 322 D CB 2.258 43.004 40.800 -0.089 0.000 1.276 322 D HN 0.271 nan 8.370 nan 0.000 0.421 323 F N -1.005 118.938 119.950 -0.012 0.000 2.719 323 F HA 0.741 5.267 4.527 -0.001 0.000 0.309 323 F C -1.970 173.847 175.800 0.029 0.000 1.138 323 F CA -0.833 57.164 58.000 -0.005 0.000 0.943 323 F CB 0.998 40.018 39.000 0.034 0.000 1.304 323 F HN 0.080 nan 8.300 nan 0.000 0.445 324 V N 2.288 122.304 119.914 0.170 0.000 2.577 324 V HA 0.616 4.736 4.120 -0.001 0.000 0.303 324 V C -0.844 175.378 176.094 0.213 0.000 1.042 324 V CA -0.737 61.623 62.300 0.099 0.000 0.872 324 V CB 1.806 33.563 31.823 -0.109 0.000 0.998 324 V HN 0.918 nan 8.190 nan 0.000 0.423 325 R N 4.439 125.136 120.500 0.328 0.000 2.409 325 R HA 0.569 4.909 4.340 -0.001 0.000 0.313 325 R C -1.795 174.814 176.300 0.515 0.000 0.953 325 R CA -0.403 55.912 56.100 0.358 0.000 0.849 325 R CB 1.109 31.634 30.300 0.375 0.000 1.171 325 R HN 0.675 nan 8.270 nan 0.000 0.458 326 F N 2.788 122.844 119.950 0.176 0.000 2.426 326 F HA 0.275 4.802 4.527 -0.001 0.000 0.348 326 F C 0.280 176.150 175.800 0.117 0.000 1.124 326 F CA -0.815 57.264 58.000 0.132 0.000 1.008 326 F CB 2.000 41.064 39.000 0.106 0.000 1.139 326 F HN 0.418 nan 8.300 nan 0.000 0.452 327 E N 4.077 124.396 120.200 0.199 0.000 2.155 327 E HA 0.187 4.536 4.350 -0.001 0.000 0.264 327 E C -1.100 175.439 176.600 -0.102 0.000 0.886 327 E CA -0.741 55.665 56.400 0.010 0.000 0.752 327 E CB 1.542 31.287 29.700 0.075 0.000 1.133 327 E HN 0.738 nan 8.360 nan 0.000 0.414 328 C N 4.314 123.509 119.300 -0.174 0.000 2.592 328 C HA 0.352 4.812 4.460 -0.001 0.000 0.408 328 C C 1.586 176.499 174.990 -0.128 0.000 1.436 328 C CA 1.593 60.533 59.018 -0.130 0.000 1.595 328 C CB -1.722 25.947 27.740 -0.118 0.000 2.487 328 C HN 1.046 nan 8.230 nan 0.000 0.610 329 G N 4.435 113.176 108.800 -0.098 0.000 2.159 329 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.256 329 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.256 329 G C -0.041 174.816 174.900 -0.072 0.000 0.977 329 G CA 0.557 45.608 45.100 -0.081 0.000 0.652 329 G HN 1.156 nan 8.290 nan 0.000 0.531 330 E N 0.404 120.559 120.200 -0.075 0.000 2.383 330 E HA 0.486 4.836 4.350 -0.001 0.000 0.264 330 E C 1.142 177.712 176.600 -0.050 0.000 1.050 330 E CA -0.192 56.180 56.400 -0.046 0.000 0.896 330 E CB 0.887 30.573 29.700 -0.023 0.000 0.982 330 E HN 1.722 nan 8.360 nan 0.000 0.424 331 G N 0.000 108.781 108.800 -0.032 0.000 5.446 331 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 331 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 331 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 331 G HN 0.000 nan 8.290 nan 0.000 0.925