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 3qha_1_B DATA FIRST_RESID 11 DATA SEQUENCE QLKLGYIGLG NMGAPMATRM TEWPGGVTVY DIRIEAMTPL AEAGATLADS DATA SEQUENCE VADVAAADLI HITVLDDAQV REVVGELAGH AKPGTVIAIH STISDTTAVE DATA SEQUENCE LARDLKARDI HIVDAPVSGG AAAAARGELA TMVGADREVY ERIKPAFKHW DATA SEQUENCE AAVVIHAGEP GAGTRMKLAR NMLTFTSYAA ACEAMKLAEA AGLDLQALGR DATA SEQUENCE VVRHTDALTG GPGAIMVRDN MKDLEPDNFL YQPFLHTRGL GEKDLSLALA DATA SEQUENCE LGEAVSVDLP LARLAYEGLA AGLGVPHK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.108 176.000 0.181 0.000 1.003 11 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 11 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 12 L N 3.197 124.636 121.223 0.359 0.000 2.578 12 L HA 0.450 4.793 4.340 0.005 0.000 0.279 12 L C 0.961 178.074 176.870 0.405 0.000 1.227 12 L CA 0.466 55.505 54.840 0.333 0.000 0.900 12 L CB 0.499 42.738 42.059 0.300 0.000 1.144 12 L HN 0.605 nan 8.230 nan 0.000 0.496 13 K N 5.880 126.427 120.400 0.245 0.000 2.322 13 K HA 0.551 4.874 4.320 0.005 0.000 0.283 13 K C -0.561 176.167 176.600 0.214 0.000 1.042 13 K CA -0.308 56.115 56.287 0.225 0.000 0.958 13 K CB 0.345 32.930 32.500 0.141 0.000 0.984 13 K HN 0.539 nan 8.250 nan 0.000 0.473 14 L N 1.647 123.016 121.223 0.242 0.000 2.334 14 L HA 0.750 5.092 4.340 0.005 0.000 0.275 14 L C 0.817 177.805 176.870 0.197 0.000 1.036 14 L CA -1.184 53.789 54.840 0.221 0.000 0.807 14 L CB 2.358 44.565 42.059 0.248 0.000 1.231 14 L HN 0.863 nan 8.230 nan 0.000 0.438 15 G N 0.778 109.692 108.800 0.190 0.000 2.524 15 G HA2 0.562 4.525 3.960 0.005 0.000 0.310 15 G HA3 0.562 4.525 3.960 0.005 0.000 0.310 15 G C -2.280 172.758 174.900 0.229 0.000 1.279 15 G CA -0.266 44.936 45.100 0.171 0.000 0.974 15 G HN 0.425 nan 8.290 nan 0.000 0.484 16 Y N 1.387 121.759 120.300 0.120 0.000 2.354 16 Y HA 0.580 5.133 4.550 0.005 0.000 0.330 16 Y C -0.444 175.515 175.900 0.099 0.000 1.011 16 Y CA -0.833 57.330 58.100 0.104 0.000 1.099 16 Y CB 1.813 40.289 38.460 0.027 0.000 1.179 16 Y HN 0.397 nan 8.280 nan 0.000 0.442 17 I N 5.221 125.858 120.570 0.112 0.000 2.389 17 I HA 0.645 4.818 4.170 0.005 0.000 0.288 17 I C -0.041 176.194 176.117 0.196 0.000 0.999 17 I CA -0.722 60.689 61.300 0.184 0.000 1.129 17 I CB 1.636 39.702 38.000 0.110 0.000 1.288 17 I HN 0.859 nan 8.210 nan 0.000 0.444 18 G N 6.408 115.338 108.800 0.216 0.000 3.238 18 G HA2 -0.120 3.843 3.960 0.005 0.000 0.684 18 G HA3 -0.120 3.843 3.960 0.005 0.000 0.684 18 G C -0.764 174.244 174.900 0.180 0.000 1.156 18 G CA -0.912 44.287 45.100 0.165 0.000 1.048 18 G HN 0.584 nan 8.290 nan 0.000 0.462 19 L N 2.792 124.042 121.223 0.045 0.000 3.047 19 L HA 0.458 4.801 4.340 0.005 0.000 0.242 19 L C 1.580 178.422 176.870 -0.047 0.000 1.315 19 L CA -0.018 54.797 54.840 -0.040 0.000 1.042 19 L CB 0.153 42.166 42.059 -0.077 0.000 1.420 19 L HN 0.691 nan 8.230 nan 0.000 0.517 20 G N -0.452 108.338 108.800 -0.016 0.000 2.504 20 G HA2 0.001 3.963 3.960 0.005 0.000 0.257 20 G HA3 0.001 3.963 3.960 0.005 0.000 0.257 20 G C 0.743 175.622 174.900 -0.035 0.000 1.451 20 G CA -0.304 44.785 45.100 -0.018 0.000 1.059 20 G HN 0.247 nan 8.290 nan 0.000 0.550 21 N N -0.746 117.941 118.700 -0.021 0.000 2.453 21 N HA -0.028 4.715 4.740 0.005 0.000 0.183 21 N C 1.897 177.383 175.510 -0.039 0.000 1.041 21 N CA 0.753 53.787 53.050 -0.028 0.000 0.900 21 N CB 0.043 38.524 38.487 -0.010 0.000 0.961 21 N HN 0.200 nan 8.380 nan 0.000 0.443 22 M N -1.409 118.170 119.600 -0.034 0.000 2.800 22 M HA 0.225 4.708 4.480 0.005 0.000 0.257 22 M C 2.025 178.261 176.300 -0.108 0.000 1.309 22 M CA 0.417 55.684 55.300 -0.055 0.000 1.202 22 M CB -1.028 31.561 32.600 -0.019 0.000 1.273 22 M HN -0.000 nan 8.290 nan 0.000 0.528 23 G N 0.439 109.203 108.800 -0.060 0.000 2.418 23 G HA2 -0.111 3.852 3.960 0.005 0.000 0.217 23 G HA3 -0.111 3.852 3.960 0.005 0.000 0.217 23 G C 1.581 176.210 174.900 -0.452 0.000 1.158 23 G CA 1.315 46.343 45.100 -0.120 0.000 0.771 23 G HN 0.492 nan 8.290 nan 0.000 0.545 24 A N 1.648 124.311 122.820 -0.263 0.000 1.858 24 A HA 0.052 4.375 4.320 0.005 0.000 0.216 24 A C 0.894 178.315 177.584 -0.271 0.000 1.190 24 A CA 2.017 53.900 52.037 -0.256 0.000 0.617 24 A CB -1.108 17.804 19.000 -0.146 0.000 0.827 24 A HN 0.401 nan 8.150 nan 0.000 0.443 25 P HA -0.139 nan 4.420 nan 0.000 0.217 25 P C 1.776 178.928 177.300 -0.247 0.000 1.150 25 P CA 1.200 64.190 63.100 -0.184 0.000 0.832 25 P CB -0.232 31.391 31.700 -0.128 0.000 0.787 26 M N -0.415 118.970 119.600 -0.357 0.000 2.065 26 M HA -0.166 4.317 4.480 0.005 0.000 0.259 26 M C 2.215 178.179 176.300 -0.560 0.000 1.069 26 M CA 2.415 57.420 55.300 -0.491 0.000 1.110 26 M CB -0.785 31.434 32.600 -0.635 0.000 1.328 26 M HN -0.092 nan 8.290 nan 0.000 0.405 27 A N -0.671 121.667 122.820 -0.805 0.000 1.972 27 A HA -0.148 4.175 4.320 0.005 0.000 0.219 27 A C 2.038 179.456 177.584 -0.277 0.000 1.169 27 A CA 2.162 53.811 52.037 -0.646 0.000 0.635 27 A CB -1.082 17.446 19.000 -0.787 0.000 0.810 27 A HN 0.529 nan 8.150 nan 0.000 0.446 28 T N -0.506 113.906 114.554 -0.235 0.000 2.746 28 T HA -0.140 4.213 4.350 0.005 0.000 0.267 28 T C 2.085 176.758 174.700 -0.046 0.000 1.039 28 T CA 1.673 63.706 62.100 -0.113 0.000 1.142 28 T CB -0.216 68.589 68.868 -0.105 0.000 0.866 28 T HN 0.556 nan 8.240 nan 0.000 0.444 29 R N 1.497 121.957 120.500 -0.067 0.000 2.096 29 R HA 0.108 4.451 4.340 0.005 0.000 0.235 29 R C 2.138 178.557 176.300 0.199 0.000 1.127 29 R CA 1.535 57.644 56.100 0.014 0.000 0.968 29 R CB -0.687 29.582 30.300 -0.051 0.000 0.861 29 R HN 0.387 nan 8.270 nan 0.000 0.440 30 M N 0.457 120.134 119.600 0.129 0.000 2.549 30 M HA -0.064 4.418 4.480 0.005 0.000 0.260 30 M C 1.501 177.947 176.300 0.243 0.000 1.076 30 M CA 1.715 57.163 55.300 0.245 0.000 1.090 30 M CB -0.197 32.442 32.600 0.065 0.000 1.418 30 M HN 0.341 nan 8.290 nan 0.000 0.486 31 T N -2.303 112.345 114.554 0.156 0.000 3.007 31 T HA -0.098 4.255 4.350 0.005 0.000 0.270 31 T C 1.291 176.082 174.700 0.152 0.000 1.107 31 T CA 1.089 63.266 62.100 0.129 0.000 1.118 31 T CB -0.268 68.642 68.868 0.069 0.000 0.889 31 T HN 0.479 nan 8.240 nan 0.000 0.506 32 E N -0.378 119.962 120.200 0.232 0.000 2.442 32 E HA 0.114 4.467 4.350 0.005 0.000 0.195 32 E C 0.427 177.104 176.600 0.128 0.000 1.030 32 E CA -0.489 56.043 56.400 0.221 0.000 0.869 32 E CB 0.083 29.970 29.700 0.312 0.000 0.857 32 E HN 0.634 nan 8.360 nan 0.000 0.505 33 W N 2.341 123.526 121.300 -0.192 0.000 2.251 33 W HA 0.023 4.686 4.660 0.004 0.000 0.327 33 W C -2.103 174.329 176.519 -0.145 0.000 1.361 33 W CA -1.836 55.263 57.345 -0.411 0.000 1.234 33 W CB 0.766 30.042 29.460 -0.306 0.000 1.212 33 W HN -0.016 nan 8.180 nan 0.000 0.557 34 P HA -0.131 nan 4.420 nan 0.000 0.218 34 P C 1.675 178.710 177.300 -0.442 0.000 1.148 34 P CA 2.286 65.063 63.100 -0.539 0.000 0.822 34 P CB -0.098 31.233 31.700 -0.615 0.000 0.784 35 G N -0.902 107.480 108.800 -0.697 0.000 2.470 35 G HA2 0.129 4.092 3.960 0.005 0.000 0.220 35 G HA3 0.129 4.092 3.960 0.005 0.000 0.220 35 G C 0.809 175.806 174.900 0.162 0.000 1.121 35 G CA 0.589 45.656 45.100 -0.055 0.000 0.766 35 G HN 0.625 nan 8.290 nan 0.000 0.553 36 G N -2.068 106.853 108.800 0.201 0.000 2.846 36 G HA2 0.125 4.087 3.960 0.005 0.000 0.660 36 G HA3 0.125 4.087 3.960 0.005 0.000 0.660 36 G C -0.648 174.407 174.900 0.257 0.000 1.464 36 G CA -0.202 45.013 45.100 0.191 0.000 0.891 36 G HN 1.235 nan 8.290 nan 0.000 0.552 37 V N 0.607 120.632 119.914 0.185 0.000 2.789 37 V HA 0.861 4.984 4.120 0.005 0.000 0.311 37 V C 0.199 176.374 176.094 0.135 0.000 1.073 37 V CA 0.194 62.600 62.300 0.177 0.000 0.921 37 V CB 2.377 34.296 31.823 0.160 0.000 1.009 37 V HN 1.399 nan 8.190 nan 0.000 0.426 38 T N 5.878 120.518 114.554 0.143 0.000 2.779 38 T HA 0.631 4.984 4.350 0.005 0.000 0.280 38 T C -0.486 174.304 174.700 0.150 0.000 0.987 38 T CA -0.280 61.894 62.100 0.123 0.000 0.966 38 T CB 1.286 70.218 68.868 0.106 0.000 0.933 38 T HN 1.000 nan 8.240 nan 0.000 0.442 39 V N 1.782 121.780 119.914 0.139 0.000 2.815 39 V HA 0.859 4.982 4.120 0.005 0.000 0.314 39 V C -1.423 174.795 176.094 0.207 0.000 1.064 39 V CA -1.098 61.301 62.300 0.164 0.000 0.952 39 V CB 1.815 33.691 31.823 0.087 0.000 1.020 39 V HN 0.829 nan 8.190 nan 0.000 0.439 40 Y N 1.594 121.940 120.300 0.077 0.000 2.441 40 Y HA 0.730 5.283 4.550 0.005 0.000 0.334 40 Y C -1.356 174.576 175.900 0.054 0.000 1.061 40 Y CA -0.489 57.640 58.100 0.049 0.000 1.032 40 Y CB 1.973 40.453 38.460 0.034 0.000 1.266 40 Y HN 1.023 nan 8.280 nan 0.000 0.441 41 D N 5.765 125.667 120.400 -0.830 0.000 2.837 41 D HA 0.173 4.816 4.640 0.005 0.000 0.220 41 D C 0.714 176.509 176.300 -0.841 0.000 1.236 41 D CA -0.387 53.228 54.000 -0.640 0.000 0.838 41 D CB 1.793 42.445 40.800 -0.247 0.000 1.647 41 D HN 0.789 nan 8.370 nan 0.000 0.486 42 I N 0.161 120.417 120.570 -0.523 0.000 2.567 42 I HA 0.006 4.179 4.170 0.005 0.000 0.257 42 I C 0.570 176.585 176.117 -0.169 0.000 1.184 42 I CA 0.539 61.678 61.300 -0.268 0.000 1.451 42 I CB -0.072 37.907 38.000 -0.036 0.000 1.089 42 I HN -0.022 nan 8.210 nan 0.000 0.441 43 R N 1.259 121.664 120.500 -0.158 0.000 2.216 43 R HA 0.215 4.558 4.340 0.005 0.000 0.332 43 R C 0.963 177.199 176.300 -0.107 0.000 1.056 43 R CA -0.342 55.699 56.100 -0.100 0.000 0.901 43 R CB 1.498 31.753 30.300 -0.074 0.000 1.039 43 R HN 0.199 nan 8.270 nan 0.000 0.456 44 I N 3.402 123.927 120.570 -0.076 0.000 2.208 44 I HA -0.294 3.879 4.170 0.005 0.000 0.245 44 I C 2.232 178.317 176.117 -0.054 0.000 1.097 44 I CA 1.745 63.008 61.300 -0.061 0.000 1.363 44 I CB -0.104 37.874 38.000 -0.036 0.000 1.051 44 I HN 0.686 nan 8.210 nan 0.000 0.413 45 E N 0.982 121.154 120.200 -0.047 0.000 2.338 45 E HA -0.165 4.188 4.350 0.005 0.000 0.197 45 E C 1.889 178.460 176.600 -0.048 0.000 1.007 45 E CA 1.234 57.610 56.400 -0.040 0.000 0.849 45 E CB -0.599 29.082 29.700 -0.032 0.000 0.774 45 E HN 0.560 nan 8.360 nan 0.000 0.506 46 A N 1.224 124.007 122.820 -0.062 0.000 1.970 46 A HA 0.036 4.359 4.320 0.005 0.000 0.216 46 A C 2.306 179.845 177.584 -0.075 0.000 1.170 46 A CA 0.975 52.970 52.037 -0.070 0.000 0.645 46 A CB -0.223 18.729 19.000 -0.081 0.000 0.816 46 A HN 0.123 nan 8.150 nan 0.000 0.447 47 M N -0.394 119.159 119.600 -0.079 0.000 2.156 47 M HA -0.073 4.409 4.480 0.005 0.000 0.264 47 M C 2.157 178.430 176.300 -0.044 0.000 1.067 47 M CA 1.827 57.086 55.300 -0.068 0.000 1.131 47 M CB -1.709 30.847 32.600 -0.074 0.000 1.368 47 M HN 0.411 nan 8.290 nan 0.000 0.416 48 T N 1.155 115.686 114.554 -0.038 0.000 2.684 48 T HA -0.082 4.271 4.350 0.005 0.000 0.267 48 T C -0.702 173.983 174.700 -0.026 0.000 1.036 48 T CA 1.319 63.403 62.100 -0.026 0.000 1.148 48 T CB -1.493 67.362 68.868 -0.023 0.000 0.863 48 T HN 0.194 nan 8.240 nan 0.000 0.436 49 P HA -0.039 nan 4.420 nan 0.000 0.216 49 P C 1.583 178.862 177.300 -0.034 0.000 1.153 49 P CA 0.737 63.817 63.100 -0.033 0.000 0.858 49 P CB -0.161 31.514 31.700 -0.042 0.000 0.789 50 L N -1.092 120.105 121.223 -0.042 0.000 2.083 50 L HA -0.111 4.232 4.340 0.005 0.000 0.209 50 L C 2.310 179.170 176.870 -0.017 0.000 1.083 50 L CA 2.049 56.865 54.840 -0.039 0.000 0.752 50 L CB -1.912 40.116 42.059 -0.051 0.000 0.899 50 L HN -0.037 nan 8.230 nan 0.000 0.433 51 A N 0.770 123.583 122.820 -0.012 0.000 1.883 51 A HA -0.212 4.111 4.320 0.005 0.000 0.217 51 A C 1.977 179.560 177.584 -0.000 0.000 1.186 51 A CA 1.699 53.736 52.037 -0.001 0.000 0.624 51 A CB -0.506 18.493 19.000 -0.002 0.000 0.822 51 A HN 0.652 nan 8.150 nan 0.000 0.444 52 E N -0.404 119.793 120.200 -0.006 0.000 2.502 52 E HA 0.315 4.668 4.350 0.005 0.000 0.194 52 E C 1.264 177.862 176.600 -0.003 0.000 1.062 52 E CA 0.549 56.947 56.400 -0.004 0.000 0.867 52 E CB -0.094 29.602 29.700 -0.006 0.000 0.888 52 E HN 0.472 nan 8.360 nan 0.000 0.510 53 A N 1.108 123.926 122.820 -0.004 0.000 2.267 53 A HA 0.436 4.758 4.320 0.005 0.000 0.213 53 A C 1.743 179.334 177.584 0.012 0.000 1.192 53 A CA 0.439 52.476 52.037 0.000 0.000 0.851 53 A CB 0.037 19.031 19.000 -0.010 0.000 0.881 53 A HN 0.486 nan 8.150 nan 0.000 0.494 54 G N -1.973 106.835 108.800 0.014 0.000 2.154 54 G HA2 0.187 4.150 3.960 0.005 0.000 0.186 54 G HA3 0.187 4.150 3.960 0.005 0.000 0.186 54 G C 0.334 175.253 174.900 0.032 0.000 1.000 54 G CA 0.092 45.205 45.100 0.022 0.000 0.664 54 G HN 1.426 nan 8.290 nan 0.000 0.513 55 A N 0.227 123.064 122.820 0.028 0.000 2.322 55 A HA 0.747 5.069 4.320 0.005 0.000 0.269 55 A C 0.752 178.362 177.584 0.042 0.000 1.094 55 A CA 0.845 52.906 52.037 0.039 0.000 0.807 55 A CB 0.449 19.465 19.000 0.027 0.000 1.047 55 A HN 0.736 nan 8.150 nan 0.000 0.487 56 T N 2.376 116.964 114.554 0.056 0.000 2.897 56 T HA 0.443 4.796 4.350 0.005 0.000 0.294 56 T C -0.067 174.671 174.700 0.063 0.000 1.004 56 T CA 0.040 62.173 62.100 0.055 0.000 1.106 56 T CB 0.240 69.144 68.868 0.060 0.000 0.949 56 T HN 0.394 nan 8.240 nan 0.000 0.520 57 L N 2.805 124.063 121.223 0.058 0.000 2.265 57 L HA 0.564 4.907 4.340 0.005 0.000 0.289 57 L C 0.729 177.655 176.870 0.093 0.000 1.033 57 L CA -1.025 53.858 54.840 0.071 0.000 0.814 57 L CB 0.902 42.991 42.059 0.050 0.000 1.203 57 L HN 0.699 nan 8.230 nan 0.000 0.423 58 A N 2.176 125.079 122.820 0.138 0.000 2.351 58 A HA 0.193 4.516 4.320 0.005 0.000 0.257 58 A C 0.542 178.237 177.584 0.185 0.000 1.087 58 A CA -0.389 51.729 52.037 0.134 0.000 0.798 58 A CB 0.332 19.408 19.000 0.126 0.000 1.033 58 A HN 0.767 nan 8.150 nan 0.000 0.488 59 D N -0.393 120.057 120.400 0.083 0.000 2.333 59 D HA 0.102 4.745 4.640 0.005 0.000 0.208 59 D C 0.497 176.804 176.300 0.011 0.000 0.984 59 D CA 1.564 55.613 54.000 0.081 0.000 0.873 59 D CB 0.168 40.980 40.800 0.020 0.000 0.935 59 D HN 0.643 nan 8.370 nan 0.000 0.521 60 S N -2.033 113.513 115.700 -0.257 0.000 2.615 60 S HA 0.211 4.684 4.470 0.005 0.000 0.268 60 S C 0.660 174.758 174.600 -0.837 0.000 1.146 60 S CA -0.733 57.059 58.200 -0.681 0.000 0.818 60 S CB 1.366 64.358 63.200 -0.347 0.000 1.111 60 S HN -0.215 nan 8.310 nan 0.000 0.465 61 V N 1.300 120.696 119.914 -0.862 0.000 2.407 61 V HA -0.099 4.024 4.120 0.005 0.000 0.248 61 V C 2.980 178.892 176.094 -0.302 0.000 1.055 61 V CA 2.544 64.566 62.300 -0.463 0.000 1.049 61 V CB -1.564 30.095 31.823 -0.273 0.000 0.662 61 V HN 1.029 nan 8.190 nan 0.000 0.455 62 A N -0.173 122.426 122.820 -0.370 0.000 1.972 62 A HA -0.268 4.054 4.320 0.005 0.000 0.219 62 A C 2.085 179.449 177.584 -0.368 0.000 1.169 62 A CA 1.930 53.650 52.037 -0.528 0.000 0.635 62 A CB -0.574 17.879 19.000 -0.912 0.000 0.810 62 A HN 0.548 nan 8.150 nan 0.000 0.446 63 D N -0.145 120.094 120.400 -0.268 0.000 2.117 63 D HA -0.107 4.536 4.640 0.005 0.000 0.197 63 D C 1.820 178.071 176.300 -0.082 0.000 0.987 63 D CA 1.471 55.383 54.000 -0.147 0.000 0.829 63 D CB -0.142 40.592 40.800 -0.110 0.000 0.961 63 D HN 0.168 nan 8.370 nan 0.000 0.460 64 V N 0.938 120.800 119.914 -0.086 0.000 2.594 64 V HA -0.158 3.965 4.120 0.005 0.000 0.253 64 V C 2.512 178.602 176.094 -0.007 0.000 1.069 64 V CA 1.402 63.692 62.300 -0.017 0.000 1.082 64 V CB -0.881 30.944 31.823 0.003 0.000 0.680 64 V HN 0.269 nan 8.190 nan 0.000 0.469 65 A N 0.205 123.008 122.820 -0.029 0.000 2.186 65 A HA -0.051 4.272 4.320 0.005 0.000 0.219 65 A C 2.349 179.949 177.584 0.027 0.000 1.159 65 A CA 1.584 53.627 52.037 0.009 0.000 0.680 65 A CB -0.488 18.538 19.000 0.044 0.000 0.787 65 A HN 0.578 nan 8.150 nan 0.000 0.467 66 A N -0.249 122.584 122.820 0.022 0.000 2.067 66 A HA 0.416 4.739 4.320 0.005 0.000 0.219 66 A C 1.527 179.136 177.584 0.042 0.000 1.158 66 A CA 0.982 53.038 52.037 0.033 0.000 0.661 66 A CB -0.789 18.228 19.000 0.028 0.000 0.801 66 A HN 1.017 nan 8.150 nan 0.000 0.452 67 A N -0.068 122.780 122.820 0.046 0.000 2.406 67 A HA 0.343 4.666 4.320 0.005 0.000 0.243 67 A C 0.681 178.298 177.584 0.055 0.000 1.082 67 A CA 0.186 52.261 52.037 0.063 0.000 0.786 67 A CB 0.238 19.283 19.000 0.075 0.000 1.029 67 A HN 0.348 nan 8.150 nan 0.000 0.495 68 D N -0.724 119.718 120.400 0.071 0.000 2.162 68 D HA 0.026 4.669 4.640 0.005 0.000 0.203 68 D C -0.027 176.299 176.300 0.043 0.000 0.967 68 D CA 1.210 55.248 54.000 0.064 0.000 0.840 68 D CB 0.058 40.909 40.800 0.086 0.000 0.972 68 D HN 0.270 nan 8.370 nan 0.000 0.482 69 L N 1.079 122.323 121.223 0.034 0.000 2.406 69 L HA 0.395 4.738 4.340 0.005 0.000 0.270 69 L C -1.370 175.429 176.870 -0.118 0.000 0.982 69 L CA -0.441 54.375 54.840 -0.040 0.000 0.843 69 L CB 1.527 43.580 42.059 -0.011 0.000 1.225 69 L HN -0.213 nan 8.230 nan 0.000 0.412 70 I N 5.110 125.577 120.570 -0.171 0.000 2.355 70 I HA 0.366 4.539 4.170 0.005 0.000 0.288 70 I C -0.339 175.602 176.117 -0.294 0.000 0.999 70 I CA -0.579 60.630 61.300 -0.152 0.000 1.163 70 I CB 0.929 38.886 38.000 -0.071 0.000 1.316 70 I HN 0.495 nan 8.210 nan 0.000 0.454 71 H N 7.158 126.114 119.070 -0.190 0.000 2.473 71 H HA 0.544 5.103 4.556 0.005 0.000 0.327 71 H C -0.508 174.488 175.328 -0.553 0.000 1.105 71 H CA -0.330 55.480 56.048 -0.395 0.000 1.280 71 H CB 2.169 31.566 29.762 -0.609 0.000 1.450 71 H HN 0.403 nan 8.280 nan 0.000 0.492 72 I N 2.506 122.896 120.570 -0.301 0.000 2.447 72 I HA 0.131 4.304 4.170 0.005 0.000 0.287 72 I C -0.320 175.734 176.117 -0.105 0.000 1.023 72 I CA -0.287 60.891 61.300 -0.204 0.000 1.083 72 I CB 1.884 39.813 38.000 -0.119 0.000 1.245 72 I HN 0.427 nan 8.210 nan 0.000 0.434 73 T N 6.087 120.625 114.554 -0.026 0.000 3.009 73 T HA 0.515 4.868 4.350 0.005 0.000 0.346 73 T C -0.154 174.598 174.700 0.086 0.000 1.092 73 T CA -0.505 61.647 62.100 0.087 0.000 1.080 73 T CB 1.026 70.010 68.868 0.193 0.000 1.037 73 T HN 0.409 nan 8.240 nan 0.000 0.487 74 V N -0.299 119.649 119.914 0.057 0.000 3.105 74 V HA 0.895 5.018 4.120 0.005 0.000 0.311 74 V C 1.725 177.844 176.094 0.042 0.000 1.282 74 V CA -0.605 61.725 62.300 0.051 0.000 1.065 74 V CB 0.360 32.210 31.823 0.044 0.000 1.136 74 V HN 0.538 nan 8.190 nan 0.000 0.469 75 L N 0.259 121.503 121.223 0.035 0.000 2.027 75 L HA 0.340 4.683 4.340 0.005 0.000 0.206 75 L C 0.934 177.820 176.870 0.027 0.000 1.074 75 L CA 2.696 57.554 54.840 0.030 0.000 0.745 75 L CB -1.608 40.465 42.059 0.024 0.000 0.898 75 L HN 1.199 nan 8.230 nan 0.000 0.433 76 D N -5.240 115.174 120.400 0.024 0.000 2.692 76 D HA 0.244 4.887 4.640 0.005 0.000 0.303 76 D C 0.141 176.451 176.300 0.017 0.000 1.278 76 D CA -0.044 53.968 54.000 0.020 0.000 0.852 76 D CB -0.102 40.706 40.800 0.015 0.000 1.375 76 D HN 0.058 nan 8.370 nan 0.000 0.453 77 D N -0.116 120.292 120.400 0.014 0.000 2.106 77 D HA -0.127 4.516 4.640 0.005 0.000 0.191 77 D C 2.071 178.377 176.300 0.011 0.000 0.997 77 D CA 3.005 57.013 54.000 0.012 0.000 0.834 77 D CB -0.435 40.371 40.800 0.010 0.000 0.956 77 D HN 0.509 nan 8.370 nan 0.000 0.448 78 A N 0.379 123.206 122.820 0.011 0.000 1.903 78 A HA -0.328 3.995 4.320 0.005 0.000 0.219 78 A C 2.092 179.684 177.584 0.013 0.000 1.191 78 A CA 1.952 53.995 52.037 0.011 0.000 0.638 78 A CB -0.752 18.255 19.000 0.010 0.000 0.823 78 A HN 0.273 nan 8.150 nan 0.000 0.451 79 Q N -0.873 118.936 119.800 0.016 0.000 2.123 79 Q HA -0.059 4.284 4.340 0.005 0.000 0.199 79 Q C 2.163 178.174 176.000 0.018 0.000 0.966 79 Q CA 1.311 57.127 55.803 0.021 0.000 0.845 79 Q CB -0.234 28.520 28.738 0.026 0.000 0.907 79 Q HN 0.516 nan 8.270 nan 0.000 0.439 80 V N 0.880 120.802 119.914 0.013 0.000 2.295 80 V HA -0.301 3.822 4.120 0.005 0.000 0.246 80 V C 2.147 178.243 176.094 0.003 0.000 1.049 80 V CA 1.905 64.208 62.300 0.005 0.000 1.024 80 V CB -0.480 31.345 31.823 0.002 0.000 0.648 80 V HN 0.301 nan 8.190 nan 0.000 0.447 81 R N -0.251 120.252 120.500 0.005 0.000 2.103 81 R HA -0.249 4.094 4.340 0.005 0.000 0.242 81 R C 2.382 178.685 176.300 0.005 0.000 1.142 81 R CA 2.065 58.167 56.100 0.003 0.000 0.960 81 R CB -0.313 29.990 30.300 0.004 0.000 0.858 81 R HN 0.674 nan 8.270 nan 0.000 0.439 82 E N 0.236 120.442 120.200 0.009 0.000 2.047 82 E HA -0.143 4.210 4.350 0.005 0.000 0.191 82 E C 1.884 178.491 176.600 0.011 0.000 0.987 82 E CA 1.173 57.580 56.400 0.012 0.000 0.799 82 E CB 0.171 29.881 29.700 0.016 0.000 0.752 82 E HN 0.075 nan 8.360 nan 0.000 0.449 83 V N 1.259 121.180 119.914 0.013 0.000 2.295 83 V HA -0.262 3.861 4.120 0.005 0.000 0.246 83 V C 2.607 178.702 176.094 0.001 0.000 1.049 83 V CA 1.750 64.056 62.300 0.009 0.000 1.024 83 V CB -0.513 31.319 31.823 0.015 0.000 0.648 83 V HN 0.496 nan 8.190 nan 0.000 0.447 84 V N 0.047 119.960 119.914 -0.003 0.000 2.427 84 V HA -0.046 4.077 4.120 0.005 0.000 0.248 84 V C 2.377 178.471 176.094 0.000 0.000 1.051 84 V CA 2.255 64.551 62.300 -0.007 0.000 1.048 84 V CB -1.557 30.258 31.823 -0.013 0.000 0.666 84 V HN 0.417 nan 8.190 nan 0.000 0.456 85 G N 0.144 108.946 108.800 0.003 0.000 2.422 85 G HA2 -0.313 3.650 3.960 0.005 0.000 0.218 85 G HA3 -0.313 3.650 3.960 0.005 0.000 0.218 85 G C 1.478 176.389 174.900 0.017 0.000 1.146 85 G CA 1.105 46.208 45.100 0.004 0.000 0.769 85 G HN 0.660 nan 8.290 nan 0.000 0.547 86 E N 0.398 120.613 120.200 0.026 0.000 2.072 86 E HA 0.026 4.379 4.350 0.005 0.000 0.190 86 E C 2.460 179.124 176.600 0.107 0.000 0.982 86 E CA 0.534 56.967 56.400 0.055 0.000 0.803 86 E CB -0.451 29.260 29.700 0.018 0.000 0.755 86 E HN 0.403 nan 8.360 nan 0.000 0.453 87 L N 0.142 121.397 121.223 0.054 0.000 2.131 87 L HA -0.100 4.243 4.340 0.005 0.000 0.210 87 L C 2.491 179.400 176.870 0.065 0.000 1.092 87 L CA 0.990 55.865 54.840 0.060 0.000 0.759 87 L CB -0.549 41.517 42.059 0.012 0.000 0.903 87 L HN 0.242 nan 8.230 nan 0.000 0.435 88 A N 0.200 123.036 122.820 0.027 0.000 2.019 88 A HA -0.116 4.206 4.320 0.005 0.000 0.219 88 A C 2.262 179.824 177.584 -0.038 0.000 1.164 88 A CA 1.636 53.668 52.037 -0.008 0.000 0.644 88 A CB -0.940 18.048 19.000 -0.019 0.000 0.805 88 A HN 0.450 nan 8.150 nan 0.000 0.449 89 G N -2.696 106.067 108.800 -0.063 0.000 2.920 89 G HA2 0.156 4.119 3.960 0.005 0.000 0.208 89 G HA3 0.156 4.119 3.960 0.005 0.000 0.208 89 G C 0.968 175.620 174.900 -0.413 0.000 1.159 89 G CA 0.887 45.850 45.100 -0.229 0.000 0.784 89 G HN 0.722 nan 8.290 nan 0.000 0.535 90 H N -0.970 118.083 119.070 -0.027 0.000 3.400 90 H HA 0.472 5.031 4.556 0.005 0.000 0.251 90 H C 1.421 176.736 175.328 -0.021 0.000 1.040 90 H CA 0.046 56.079 56.048 -0.025 0.000 1.175 90 H CB 0.721 30.465 29.762 -0.030 0.000 1.487 90 H HN 0.294 nan 8.280 nan 0.000 0.505 91 A N 1.566 124.432 122.820 0.077 0.000 2.440 91 A HA 0.527 4.850 4.320 0.005 0.000 0.251 91 A C 0.588 178.181 177.584 0.015 0.000 1.089 91 A CA -0.043 52.018 52.037 0.040 0.000 0.779 91 A CB -0.224 18.788 19.000 0.020 0.000 1.022 91 A HN 0.463 nan 8.150 nan 0.000 0.492 92 K N 3.195 123.606 120.400 0.018 0.000 2.258 92 K HA 0.523 4.846 4.320 0.005 0.000 0.264 92 K C -2.664 173.935 176.600 -0.001 0.000 1.007 92 K CA -1.553 54.740 56.287 0.009 0.000 0.941 92 K CB -0.848 31.664 32.500 0.019 0.000 0.966 92 K HN 0.652 nan 8.250 nan 0.000 0.480 93 P HA 0.125 nan 4.420 nan 0.000 0.265 93 P C 0.984 178.285 177.300 0.001 0.000 1.187 93 P CA 1.791 64.877 63.100 -0.024 0.000 0.766 93 P CB 0.742 32.431 31.700 -0.019 0.000 0.820 94 G N 1.255 110.051 108.800 -0.007 0.000 2.195 94 G HA2 -0.230 3.733 3.960 0.005 0.000 0.246 94 G HA3 -0.230 3.733 3.960 0.005 0.000 0.246 94 G C 0.373 175.358 174.900 0.142 0.000 0.984 94 G CA 0.124 45.285 45.100 0.102 0.000 0.633 94 G HN 0.615 nan 8.290 nan 0.000 0.525 95 T N 1.026 115.616 114.554 0.061 0.000 2.940 95 T HA 0.422 4.775 4.350 0.005 0.000 0.309 95 T C 0.531 175.285 174.700 0.089 0.000 1.056 95 T CA 0.484 62.619 62.100 0.058 0.000 1.137 95 T CB 2.029 70.909 68.868 0.021 0.000 0.976 95 T HN 0.586 nan 8.240 nan 0.000 0.547 96 V N 4.553 124.508 119.914 0.068 0.000 2.459 96 V HA 0.476 4.599 4.120 0.005 0.000 0.295 96 V C 0.099 176.187 176.094 -0.010 0.000 1.029 96 V CA -0.786 61.549 62.300 0.059 0.000 0.874 96 V CB 1.499 33.335 31.823 0.022 0.000 0.985 96 V HN 0.731 nan 8.190 nan 0.000 0.438 97 I N 3.806 124.370 120.570 -0.011 0.000 2.389 97 I HA 0.668 4.841 4.170 0.005 0.000 0.288 97 I C 0.214 176.287 176.117 -0.074 0.000 0.999 97 I CA -0.543 60.719 61.300 -0.063 0.000 1.129 97 I CB 1.769 39.741 38.000 -0.047 0.000 1.288 97 I HN 0.681 nan 8.210 nan 0.000 0.444 98 A N 8.123 130.849 122.820 -0.156 0.000 2.258 98 A HA 0.734 5.057 4.320 0.005 0.000 0.316 98 A C -0.472 176.861 177.584 -0.419 0.000 1.279 98 A CA -0.442 51.486 52.037 -0.181 0.000 0.876 98 A CB 0.363 19.341 19.000 -0.038 0.000 1.170 98 A HN 0.699 nan 8.150 nan 0.000 0.520 99 I N 3.386 123.765 120.570 -0.318 0.000 2.315 99 I HA 0.274 4.447 4.170 0.005 0.000 0.291 99 I C 0.463 176.398 176.117 -0.302 0.000 1.006 99 I CA -0.474 60.660 61.300 -0.277 0.000 1.265 99 I CB 0.958 38.897 38.000 -0.101 0.000 1.387 99 I HN 0.757 nan 8.210 nan 0.000 0.475 100 H N 3.051 122.122 119.070 0.001 0.000 2.750 100 H HA 0.144 4.703 4.556 0.005 0.000 0.263 100 H C 0.971 176.313 175.328 0.023 0.000 0.964 100 H CA 0.093 56.147 56.048 0.011 0.000 1.205 100 H CB 0.480 30.210 29.762 -0.054 0.000 1.454 100 H HN 0.583 nan 8.280 nan 0.000 0.503 101 S N 0.659 116.424 115.700 0.108 0.000 2.707 101 S HA 0.216 4.689 4.470 0.005 0.000 0.276 101 S C 0.398 175.036 174.600 0.064 0.000 1.179 101 S CA -0.711 57.538 58.200 0.083 0.000 0.992 101 S CB 1.353 64.591 63.200 0.064 0.000 1.030 101 S HN 0.020 nan 8.310 nan 0.000 0.554 102 T N 2.275 116.864 114.554 0.059 0.000 2.867 102 T HA 0.406 4.759 4.350 0.005 0.000 0.297 102 T C 0.215 174.936 174.700 0.036 0.000 0.989 102 T CA 0.034 62.165 62.100 0.051 0.000 1.159 102 T CB -0.978 67.918 68.868 0.047 0.000 0.928 102 T HN 0.620 nan 8.240 nan 0.000 0.538 103 I N -0.566 120.024 120.570 0.035 0.000 3.074 103 I HA 0.703 4.876 4.170 0.005 0.000 0.310 103 I C 0.160 176.292 176.117 0.025 0.000 1.153 103 I CA -1.347 59.968 61.300 0.025 0.000 0.993 103 I CB 2.208 40.221 38.000 0.021 0.000 1.237 103 I HN 0.552 nan 8.210 nan 0.000 0.443 104 S N 0.946 116.657 115.700 0.019 0.000 2.593 104 S HA 0.060 4.532 4.470 0.005 0.000 0.269 104 S C 0.777 175.388 174.600 0.019 0.000 1.334 104 S CA 0.152 58.362 58.200 0.017 0.000 1.015 104 S CB 1.014 64.222 63.200 0.012 0.000 0.912 104 S HN 0.842 nan 8.310 nan 0.000 0.541 105 D N 1.129 121.540 120.400 0.019 0.000 2.219 105 D HA -0.153 4.490 4.640 0.005 0.000 0.205 105 D C 1.642 177.951 176.300 0.016 0.000 0.970 105 D CA 1.611 55.623 54.000 0.020 0.000 0.851 105 D CB -1.220 39.591 40.800 0.019 0.000 0.943 105 D HN 0.710 nan 8.370 nan 0.000 0.488 106 T N -2.431 112.131 114.554 0.013 0.000 2.995 106 T HA -0.065 4.288 4.350 0.005 0.000 0.269 106 T C 1.961 176.667 174.700 0.011 0.000 1.091 106 T CA 1.288 63.394 62.100 0.011 0.000 1.128 106 T CB -0.672 68.201 68.868 0.008 0.000 0.891 106 T HN 0.039 nan 8.240 nan 0.000 0.492 107 T N 2.198 116.759 114.554 0.012 0.000 2.746 107 T HA 0.046 4.399 4.350 0.005 0.000 0.267 107 T C 2.468 177.175 174.700 0.011 0.000 1.039 107 T CA 1.291 63.397 62.100 0.010 0.000 1.142 107 T CB -0.724 68.150 68.868 0.010 0.000 0.866 107 T HN 0.595 nan 8.240 nan 0.000 0.444 108 A N 0.940 123.769 122.820 0.015 0.000 1.877 108 A HA -0.051 4.272 4.320 0.005 0.000 0.216 108 A C 2.583 180.178 177.584 0.019 0.000 1.186 108 A CA 1.408 53.456 52.037 0.019 0.000 0.620 108 A CB -1.021 17.995 19.000 0.027 0.000 0.822 108 A HN 0.353 nan 8.150 nan 0.000 0.443 109 V N 0.116 120.041 119.914 0.018 0.000 2.295 109 V HA -0.289 3.834 4.120 0.005 0.000 0.246 109 V C 2.435 178.536 176.094 0.012 0.000 1.049 109 V CA 2.334 64.643 62.300 0.016 0.000 1.024 109 V CB -0.900 30.931 31.823 0.013 0.000 0.648 109 V HN 0.626 nan 8.190 nan 0.000 0.447 110 E N 0.025 120.230 120.200 0.009 0.000 2.038 110 E HA -0.210 4.143 4.350 0.005 0.000 0.195 110 E C 2.243 178.844 176.600 0.003 0.000 1.000 110 E CA 1.479 57.882 56.400 0.005 0.000 0.803 110 E CB -0.245 29.457 29.700 0.004 0.000 0.750 110 E HN 0.500 nan 8.360 nan 0.000 0.448 111 L N 0.495 121.720 121.223 0.003 0.000 2.131 111 L HA -0.170 4.173 4.340 0.005 0.000 0.210 111 L C 2.580 179.450 176.870 -0.000 0.000 1.092 111 L CA 0.815 55.655 54.840 -0.001 0.000 0.759 111 L CB -0.488 41.571 42.059 -0.001 0.000 0.903 111 L HN 0.147 nan 8.230 nan 0.000 0.435 112 A N 0.651 123.476 122.820 0.008 0.000 1.883 112 A HA -0.258 4.065 4.320 0.005 0.000 0.217 112 A C 2.729 180.316 177.584 0.005 0.000 1.186 112 A CA 2.423 54.469 52.037 0.015 0.000 0.624 112 A CB -0.798 18.220 19.000 0.029 0.000 0.822 112 A HN 0.391 nan 8.150 nan 0.000 0.444 113 R N -0.175 120.328 120.500 0.004 0.000 2.075 113 R HA -0.134 4.209 4.340 0.005 0.000 0.232 113 R C 1.817 178.112 176.300 -0.009 0.000 1.126 113 R CA 1.907 58.007 56.100 -0.001 0.000 0.963 113 R CB -1.641 28.660 30.300 0.001 0.000 0.858 113 R HN 0.585 nan 8.270 nan 0.000 0.435 114 D N 0.756 121.150 120.400 -0.009 0.000 2.133 114 D HA -0.099 4.544 4.640 0.005 0.000 0.195 114 D C 1.664 177.950 176.300 -0.024 0.000 0.997 114 D CA 1.470 55.461 54.000 -0.014 0.000 0.840 114 D CB 0.009 40.802 40.800 -0.012 0.000 0.947 114 D HN 0.450 nan 8.370 nan 0.000 0.452 115 L N -0.620 120.585 121.223 -0.029 0.000 2.607 115 L HA 0.112 4.455 4.340 0.005 0.000 0.228 115 L C 2.499 179.328 176.870 -0.068 0.000 1.123 115 L CA 0.231 55.044 54.840 -0.046 0.000 0.890 115 L CB -0.233 41.798 42.059 -0.047 0.000 1.103 115 L HN -0.010 nan 8.230 nan 0.000 0.468 116 K N 1.142 121.510 120.400 -0.053 0.000 2.113 116 K HA -0.154 4.169 4.320 0.005 0.000 0.208 116 K C 2.239 178.800 176.600 -0.064 0.000 1.047 116 K CA 1.566 57.817 56.287 -0.061 0.000 0.928 116 K CB -1.090 31.394 32.500 -0.027 0.000 0.716 116 K HN 0.402 nan 8.250 nan 0.000 0.446 117 A N 1.857 124.647 122.820 -0.049 0.000 1.903 117 A HA -0.249 4.074 4.320 0.005 0.000 0.219 117 A C 2.194 179.745 177.584 -0.056 0.000 1.191 117 A CA 1.861 53.872 52.037 -0.044 0.000 0.638 117 A CB -0.340 18.638 19.000 -0.036 0.000 0.823 117 A HN 0.590 nan 8.150 nan 0.000 0.451 118 R N -0.800 119.659 120.500 -0.069 0.000 2.310 118 R HA 0.055 4.398 4.340 0.005 0.000 0.202 118 R C -0.097 176.144 176.300 -0.098 0.000 0.933 118 R CA 0.658 56.715 56.100 -0.072 0.000 1.054 118 R CB -0.691 29.568 30.300 -0.067 0.000 0.985 118 R HN 0.534 nan 8.270 nan 0.000 0.489 119 D N 0.695 121.016 120.400 -0.132 0.000 2.708 119 D HA -0.150 4.493 4.640 0.005 0.000 0.236 119 D C -0.873 175.223 176.300 -0.341 0.000 1.146 119 D CA 0.542 54.409 54.000 -0.221 0.000 0.662 119 D CB -0.508 40.215 40.800 -0.128 0.000 1.059 119 D HN 0.106 nan 8.370 nan 0.000 0.428 120 I N 1.469 121.865 120.570 -0.290 0.000 2.359 120 I HA 0.237 4.410 4.170 0.005 0.000 0.294 120 I C 0.758 176.698 176.117 -0.294 0.000 0.987 120 I CA -0.440 60.713 61.300 -0.245 0.000 1.225 120 I CB 1.288 39.225 38.000 -0.106 0.000 1.366 120 I HN 0.110 nan 8.210 nan 0.000 0.466 121 H N 5.985 125.048 119.070 -0.012 0.000 2.489 121 H HA 0.444 5.003 4.556 0.005 0.000 0.322 121 H C -0.217 175.103 175.328 -0.013 0.000 1.091 121 H CA -0.534 55.508 56.048 -0.010 0.000 1.291 121 H CB 2.405 32.160 29.762 -0.013 0.000 1.436 121 H HN 0.278 nan 8.280 nan 0.000 0.480 122 I N 3.628 124.261 120.570 0.105 0.000 2.392 122 I HA 0.195 4.367 4.170 0.005 0.000 0.295 122 I C 0.114 176.272 176.117 0.068 0.000 0.985 122 I CA -0.595 60.739 61.300 0.057 0.000 1.221 122 I CB 1.863 39.882 38.000 0.031 0.000 1.366 122 I HN 0.216 nan 8.210 nan 0.000 0.467 123 V N 5.266 125.212 119.914 0.053 0.000 2.577 123 V HA 0.257 4.380 4.120 0.005 0.000 0.303 123 V C -0.850 175.285 176.094 0.069 0.000 1.042 123 V CA -0.895 61.454 62.300 0.082 0.000 0.872 123 V CB 2.370 34.260 31.823 0.113 0.000 0.998 123 V HN 0.749 nan 8.190 nan 0.000 0.423 124 D N 4.104 124.555 120.400 0.086 0.000 2.313 124 D HA 0.541 5.184 4.640 0.005 0.000 0.239 124 D C -0.028 176.362 176.300 0.150 0.000 1.142 124 D CA -0.559 53.487 54.000 0.077 0.000 0.847 124 D CB 2.017 42.855 40.800 0.064 0.000 1.082 124 D HN 0.604 nan 8.370 nan 0.000 0.480 125 A N 3.829 126.746 122.820 0.161 0.000 3.355 125 A HA 0.383 4.706 4.320 0.005 0.000 0.290 125 A C -2.585 175.211 177.584 0.354 0.000 0.973 125 A CA -1.166 51.066 52.037 0.326 0.000 0.933 125 A CB 0.439 19.758 19.000 0.531 0.000 1.138 125 A HN 0.416 nan 8.150 nan 0.000 0.490 126 P HA 0.244 nan 4.420 nan 0.000 0.268 126 P C 0.269 177.700 177.300 0.219 0.000 1.208 126 P CA 0.484 63.708 63.100 0.207 0.000 0.777 126 P CB 1.180 32.963 31.700 0.139 0.000 0.875 127 V N -1.635 118.383 119.914 0.172 0.000 3.113 127 V HA 0.946 5.069 4.120 0.005 0.000 0.316 127 V C -0.437 175.713 176.094 0.093 0.000 1.125 127 V CA -0.951 61.435 62.300 0.143 0.000 1.026 127 V CB 1.761 33.645 31.823 0.101 0.000 1.080 127 V HN 0.737 nan 8.190 nan 0.000 0.444 128 S N 0.001 115.747 115.700 0.077 0.000 2.578 128 S HA 0.722 5.195 4.470 0.005 0.000 0.285 128 S C -0.612 174.012 174.600 0.038 0.000 1.126 128 S CA 0.081 58.308 58.200 0.045 0.000 0.878 128 S CB 1.245 64.466 63.200 0.034 0.000 1.091 128 S HN 2.120 nan 8.310 nan 0.000 0.450 129 G N 1.165 109.979 108.800 0.022 0.000 2.683 129 G HA2 0.736 4.699 3.960 0.005 0.000 0.299 129 G HA3 0.736 4.699 3.960 0.005 0.000 0.299 129 G C 0.110 175.018 174.900 0.013 0.000 1.432 129 G CA -0.028 45.081 45.100 0.014 0.000 0.978 129 G HN 1.591 nan 8.290 nan 0.000 0.513 130 G N -0.123 108.684 108.800 0.013 0.000 2.592 130 G HA2 0.441 4.404 3.960 0.005 0.000 0.685 130 G HA3 0.441 4.404 3.960 0.005 0.000 0.685 130 G C 0.714 175.610 174.900 -0.006 0.000 1.278 130 G CA 0.081 45.185 45.100 0.007 0.000 0.822 130 G HN 1.665 nan 8.290 nan 0.000 0.652 131 A N 0.710 123.523 122.820 -0.012 0.000 1.933 131 A HA 0.353 4.676 4.320 0.005 0.000 0.218 131 A C 2.840 180.405 177.584 -0.031 0.000 1.175 131 A CA 2.991 55.011 52.037 -0.029 0.000 0.628 131 A CB -0.680 18.304 19.000 -0.027 0.000 0.814 131 A HN 2.425 nan 8.150 nan 0.000 0.444 132 A N 0.011 122.819 122.820 -0.020 0.000 1.873 132 A HA 0.176 4.499 4.320 0.005 0.000 0.215 132 A C 2.526 180.099 177.584 -0.018 0.000 1.186 132 A CA 2.030 54.056 52.037 -0.019 0.000 0.616 132 A CB -1.119 17.874 19.000 -0.011 0.000 0.823 132 A HN 1.082 nan 8.150 nan 0.000 0.442 133 A N -0.087 122.727 122.820 -0.011 0.000 1.940 133 A HA 0.080 4.403 4.320 0.005 0.000 0.219 133 A C 2.486 180.064 177.584 -0.008 0.000 1.176 133 A CA 2.304 54.338 52.037 -0.006 0.000 0.631 133 A CB -1.007 17.996 19.000 0.004 0.000 0.814 133 A HN 1.097 nan 8.150 nan 0.000 0.446 134 A N -0.262 122.544 122.820 -0.023 0.000 1.902 134 A HA 0.169 4.492 4.320 0.005 0.000 0.217 134 A C 2.493 180.038 177.584 -0.065 0.000 1.181 134 A CA 2.046 54.054 52.037 -0.048 0.000 0.623 134 A CB -0.973 17.972 19.000 -0.090 0.000 0.818 134 A HN 1.100 nan 8.150 nan 0.000 0.443 135 A N -0.459 122.325 122.820 -0.060 0.000 1.969 135 A HA -0.105 4.218 4.320 0.005 0.000 0.218 135 A C 2.173 179.731 177.584 -0.043 0.000 1.169 135 A CA 1.317 53.319 52.037 -0.058 0.000 0.635 135 A CB -0.350 18.621 19.000 -0.048 0.000 0.810 135 A HN 0.526 nan 8.150 nan 0.000 0.445 136 R N -1.434 119.046 120.500 -0.033 0.000 2.297 136 R HA 0.180 4.523 4.340 0.005 0.000 0.197 136 R C 1.069 177.343 176.300 -0.043 0.000 0.943 136 R CA 0.500 56.582 56.100 -0.030 0.000 1.038 136 R CB -0.043 30.245 30.300 -0.020 0.000 0.957 136 R HN 0.656 nan 8.270 nan 0.000 0.484 137 G N 1.909 110.685 108.800 -0.040 0.000 2.198 137 G HA2 -0.280 3.683 3.960 0.005 0.000 0.257 137 G HA3 -0.280 3.683 3.960 0.005 0.000 0.257 137 G C 0.136 175.018 174.900 -0.030 0.000 1.042 137 G CA 0.262 45.335 45.100 -0.044 0.000 0.791 137 G HN 0.447 nan 8.290 nan 0.000 0.502 138 E N -0.777 119.419 120.200 -0.006 0.000 2.624 138 E HA 0.308 4.661 4.350 0.005 0.000 0.210 138 E C 1.327 177.933 176.600 0.010 0.000 0.997 138 E CA -0.485 55.910 56.400 -0.008 0.000 0.999 138 E CB 0.397 30.091 29.700 -0.009 0.000 1.040 138 E HN 0.566 nan 8.360 nan 0.000 0.469 139 L N 1.241 122.492 121.223 0.046 0.000 2.482 139 L HA 0.154 4.497 4.340 0.005 0.000 0.273 139 L C 0.463 177.359 176.870 0.042 0.000 1.228 139 L CA -0.274 54.610 54.840 0.074 0.000 0.827 139 L CB 0.413 42.581 42.059 0.183 0.000 1.099 139 L HN 0.083 nan 8.230 nan 0.000 0.494 140 A N 1.414 124.267 122.820 0.055 0.000 2.306 140 A HA 0.606 4.929 4.320 0.005 0.000 0.314 140 A C -0.259 177.386 177.584 0.103 0.000 1.164 140 A CA -0.265 51.804 52.037 0.053 0.000 0.822 140 A CB 1.380 20.407 19.000 0.045 0.000 1.130 140 A HN 0.607 nan 8.150 nan 0.000 0.496 141 T N 1.921 116.540 114.554 0.108 0.000 2.912 141 T HA 0.623 4.976 4.350 0.005 0.000 0.299 141 T C -0.955 173.867 174.700 0.203 0.000 1.052 141 T CA -0.416 61.800 62.100 0.194 0.000 0.996 141 T CB 0.517 69.542 68.868 0.261 0.000 1.070 141 T HN 0.549 nan 8.240 nan 0.000 0.465 142 M N 4.318 124.047 119.600 0.214 0.000 2.078 142 M HA 0.506 4.989 4.480 0.005 0.000 0.320 142 M C -1.124 175.309 176.300 0.223 0.000 0.969 142 M CA -0.764 54.644 55.300 0.181 0.000 0.929 142 M CB 1.903 34.576 32.600 0.121 0.000 1.504 142 M HN 0.248 nan 8.290 nan 0.000 0.419 143 V N 2.428 122.492 119.914 0.251 0.000 2.384 143 V HA 0.639 4.762 4.120 0.005 0.000 0.287 143 V C 0.464 176.694 176.094 0.227 0.000 1.020 143 V CA -0.790 61.695 62.300 0.308 0.000 0.850 143 V CB 1.559 33.649 31.823 0.445 0.000 0.987 143 V HN 0.955 nan 8.190 nan 0.000 0.436 144 G N 3.457 112.364 108.800 0.179 0.000 2.327 144 G HA2 0.710 4.673 3.960 0.005 0.000 0.302 144 G HA3 0.710 4.673 3.960 0.005 0.000 0.302 144 G C -0.296 174.695 174.900 0.152 0.000 1.113 144 G CA 0.250 45.427 45.100 0.129 0.000 0.921 144 G HN 1.234 nan 8.290 nan 0.000 0.425 145 A N 2.967 125.899 122.820 0.187 0.000 2.605 145 A HA 0.599 4.922 4.320 0.005 0.000 0.294 145 A C -0.917 176.776 177.584 0.182 0.000 1.062 145 A CA -0.833 51.296 52.037 0.153 0.000 0.682 145 A CB 1.175 20.243 19.000 0.113 0.000 1.278 145 A HN 0.523 nan 8.150 nan 0.000 0.410 146 D N 1.088 121.542 120.400 0.090 0.000 2.399 146 D HA 0.427 5.070 4.640 0.005 0.000 0.241 146 D C 1.879 178.206 176.300 0.044 0.000 1.133 146 D CA 0.674 54.714 54.000 0.068 0.000 0.890 146 D CB 0.888 41.706 40.800 0.030 0.000 1.201 146 D HN 0.777 nan 8.370 nan 0.000 0.432 147 R N 2.457 123.000 120.500 0.072 0.000 2.096 147 R HA -0.210 4.133 4.340 0.005 0.000 0.240 147 R C 2.197 178.495 176.300 -0.004 0.000 1.139 147 R CA 2.629 58.766 56.100 0.062 0.000 0.952 147 R CB -1.890 28.458 30.300 0.081 0.000 0.854 147 R HN 0.725 nan 8.270 nan 0.000 0.436 148 E N 0.502 120.681 120.200 -0.034 0.000 2.110 148 E HA -0.029 4.324 4.350 0.005 0.000 0.193 148 E C 2.424 178.941 176.600 -0.139 0.000 0.988 148 E CA 1.961 58.316 56.400 -0.075 0.000 0.804 148 E CB -0.961 28.692 29.700 -0.078 0.000 0.745 148 E HN 1.099 nan 8.360 nan 0.000 0.458 149 V N -1.930 117.870 119.914 -0.190 0.000 2.719 149 V HA -0.085 4.038 4.120 0.005 0.000 0.252 149 V C 2.382 178.347 176.094 -0.216 0.000 1.065 149 V CA 1.885 64.033 62.300 -0.254 0.000 1.086 149 V CB -0.588 31.026 31.823 -0.347 0.000 0.700 149 V HN 0.557 nan 8.190 nan 0.000 0.467 150 Y N 1.910 122.019 120.300 -0.319 0.000 2.145 150 Y HA -0.117 4.436 4.550 0.005 0.000 0.286 150 Y C 2.568 178.257 175.900 -0.352 0.000 1.145 150 Y CA 2.397 60.241 58.100 -0.427 0.000 1.148 150 Y CB -0.142 37.900 38.460 -0.696 0.000 0.981 150 Y HN 0.286 nan 8.280 nan 0.000 0.507 151 E N 0.219 120.265 120.200 -0.258 0.000 2.150 151 E HA -0.202 4.151 4.350 0.005 0.000 0.193 151 E C 2.308 178.757 176.600 -0.253 0.000 0.985 151 E CA 1.026 57.273 56.400 -0.254 0.000 0.814 151 E CB -0.376 29.267 29.700 -0.096 0.000 0.752 151 E HN 0.514 nan 8.360 nan 0.000 0.466 152 R N 1.161 121.528 120.500 -0.221 0.000 2.092 152 R HA -0.066 4.277 4.340 0.005 0.000 0.231 152 R C 2.417 178.599 176.300 -0.196 0.000 1.119 152 R CA 1.401 57.401 56.100 -0.165 0.000 0.970 152 R CB -0.146 30.070 30.300 -0.139 0.000 0.864 152 R HN 0.288 nan 8.270 nan 0.000 0.440 153 I N -2.534 117.831 120.570 -0.342 0.000 3.783 153 I HA 0.077 4.250 4.170 0.005 0.000 0.310 153 I C 1.871 177.674 176.117 -0.522 0.000 1.274 153 I CA 0.298 61.360 61.300 -0.396 0.000 1.294 153 I CB -0.113 37.560 38.000 -0.544 0.000 1.051 153 I HN 0.037 nan 8.210 nan 0.000 0.435 154 K N 2.235 122.265 120.400 -0.616 0.000 2.063 154 K HA -0.077 4.246 4.320 0.005 0.000 0.208 154 K C -0.484 175.962 176.600 -0.256 0.000 1.048 154 K CA 1.864 57.795 56.287 -0.595 0.000 0.928 154 K CB -0.880 31.193 32.500 -0.712 0.000 0.713 154 K HN 0.282 nan 8.250 nan 0.000 0.442 155 P HA -0.135 nan 4.420 nan 0.000 0.216 155 P C 0.879 178.204 177.300 0.041 0.000 1.150 155 P CA 1.752 64.873 63.100 0.035 0.000 0.837 155 P CB -0.034 31.749 31.700 0.138 0.000 0.786 156 A N -1.258 121.493 122.820 -0.115 0.000 1.877 156 A HA -0.186 4.137 4.320 0.005 0.000 0.216 156 A C 1.960 179.448 177.584 -0.161 0.000 1.186 156 A CA 1.398 53.139 52.037 -0.493 0.000 0.620 156 A CB -1.729 17.093 19.000 -0.297 0.000 0.822 156 A HN 0.034 nan 8.150 nan 0.000 0.443 157 F N 0.600 120.326 119.950 -0.372 0.000 2.171 157 F HA -0.098 4.432 4.527 0.005 0.000 0.300 157 F C 2.916 178.147 175.800 -0.948 0.000 1.090 157 F CA 1.381 58.898 58.000 -0.804 0.000 1.293 157 F CB -0.919 37.773 39.000 -0.513 0.000 1.013 157 F HN 0.341 nan 8.300 nan 0.000 0.486 158 K N -0.476 119.766 120.400 -0.264 0.000 2.281 158 K HA -0.226 4.097 4.320 0.005 0.000 0.203 158 K C 1.816 178.343 176.600 -0.121 0.000 1.046 158 K CA 1.914 58.092 56.287 -0.182 0.000 0.938 158 K CB -1.894 30.576 32.500 -0.051 0.000 0.737 158 K HN 0.573 nan 8.250 nan 0.000 0.458 159 H N -0.454 118.523 119.070 -0.155 0.000 2.389 159 H HA -0.075 4.484 4.556 0.005 0.000 0.299 159 H C 1.820 177.174 175.328 0.043 0.000 1.081 159 H CA 2.459 58.532 56.048 0.041 0.000 1.345 159 H CB -0.042 29.857 29.762 0.227 0.000 1.393 159 H HN 0.795 nan 8.280 nan 0.000 0.520 160 W N -1.213 119.990 121.300 -0.162 0.000 2.998 160 W HA 0.627 5.290 4.660 0.005 0.000 0.336 160 W C -0.601 175.815 176.519 -0.173 0.000 1.112 160 W CA 0.114 57.309 57.345 -0.250 0.000 1.682 160 W CB 0.011 29.323 29.460 -0.246 0.000 1.065 160 W HN 0.261 nan 8.180 nan 0.000 0.570 161 A N 1.144 123.672 122.820 -0.487 0.000 2.335 161 A HA 0.675 4.998 4.320 0.005 0.000 0.304 161 A C 0.740 178.192 177.584 -0.220 0.000 1.118 161 A CA 0.098 51.918 52.037 -0.362 0.000 0.757 161 A CB 1.507 20.078 19.000 -0.714 0.000 1.188 161 A HN 0.168 nan 8.150 nan 0.000 0.460 162 A N 2.129 124.888 122.820 -0.102 0.000 2.067 162 A HA 0.388 4.711 4.320 0.005 0.000 0.217 162 A C 0.584 178.141 177.584 -0.045 0.000 1.156 162 A CA 1.138 53.138 52.037 -0.062 0.000 0.683 162 A CB 0.065 19.045 19.000 -0.032 0.000 0.808 162 A HN 0.983 nan 8.150 nan 0.000 0.455 163 V N 0.956 120.846 119.914 -0.041 0.000 2.409 163 V HA 0.364 4.487 4.120 0.005 0.000 0.290 163 V C -1.070 175.026 176.094 0.005 0.000 1.017 163 V CA -0.476 61.820 62.300 -0.007 0.000 0.841 163 V CB 1.622 33.452 31.823 0.011 0.000 1.003 163 V HN 0.029 nan 8.190 nan 0.000 0.426 164 V N 6.335 126.270 119.914 0.034 0.000 2.326 164 V HA 0.485 4.608 4.120 0.005 0.000 0.281 164 V C -0.238 175.963 176.094 0.179 0.000 1.015 164 V CA -0.482 61.884 62.300 0.109 0.000 0.823 164 V CB 1.595 33.475 31.823 0.094 0.000 1.009 164 V HN 0.575 nan 8.190 nan 0.000 0.436 165 I N 3.691 124.367 120.570 0.177 0.000 2.353 165 I HA 0.306 4.479 4.170 0.005 0.000 0.293 165 I C 0.429 176.634 176.117 0.147 0.000 0.992 165 I CA -0.232 61.150 61.300 0.136 0.000 1.268 165 I CB 1.125 39.176 38.000 0.084 0.000 1.387 165 I HN 0.672 nan 8.210 nan 0.000 0.478 166 H N 5.996 124.968 119.070 -0.163 0.000 2.908 166 H HA 0.333 4.892 4.556 0.005 0.000 0.269 166 H C 0.782 175.972 175.328 -0.229 0.000 1.303 166 H CA -0.378 55.394 56.048 -0.460 0.000 1.341 166 H CB 0.988 30.114 29.762 -1.059 0.000 1.519 166 H HN 0.806 nan 8.280 nan 0.000 0.505 167 A N 3.613 126.370 122.820 -0.104 0.000 2.014 167 A HA 0.234 4.556 4.320 0.005 0.000 0.218 167 A C 1.311 178.756 177.584 -0.231 0.000 1.163 167 A CA 1.079 53.045 52.037 -0.119 0.000 0.652 167 A CB 0.072 19.061 19.000 -0.018 0.000 0.808 167 A HN 0.884 nan 8.150 nan 0.000 0.449 168 G N -1.491 107.082 108.800 -0.378 0.000 2.373 168 G HA2 0.223 4.186 3.960 0.005 0.000 0.250 168 G HA3 0.223 4.186 3.960 0.005 0.000 0.250 168 G C -0.985 173.793 174.900 -0.203 0.000 1.304 168 G CA -0.348 44.528 45.100 -0.374 0.000 0.948 168 G HN 0.238 nan 8.290 nan 0.000 0.474 169 E N 0.962 121.108 120.200 -0.089 0.000 2.397 169 E HA 0.337 4.690 4.350 0.005 0.000 0.254 169 E C -2.245 174.372 176.600 0.028 0.000 1.231 169 E CA -1.239 55.162 56.400 0.002 0.000 0.954 169 E CB 0.377 30.075 29.700 -0.003 0.000 1.024 169 E HN 0.105 nan 8.360 nan 0.000 0.481 170 P HA -0.047 nan 4.420 nan 0.000 0.264 170 P C 0.333 177.653 177.300 0.034 0.000 1.193 170 P CA 1.227 64.357 63.100 0.051 0.000 0.763 170 P CB 0.428 32.159 31.700 0.051 0.000 0.810 171 G N 2.960 111.782 108.800 0.037 0.000 2.284 171 G HA2 -0.284 3.679 3.960 0.005 0.000 0.216 171 G HA3 -0.284 3.679 3.960 0.005 0.000 0.216 171 G C 1.196 176.111 174.900 0.025 0.000 1.009 171 G CA 0.337 45.455 45.100 0.028 0.000 0.625 171 G HN 0.611 nan 8.290 nan 0.000 0.501 172 A N 0.843 123.674 122.820 0.018 0.000 1.969 172 A HA 0.397 4.720 4.320 0.005 0.000 0.218 172 A C 2.733 180.332 177.584 0.025 0.000 1.169 172 A CA 2.305 54.345 52.037 0.004 0.000 0.635 172 A CB -0.986 17.994 19.000 -0.034 0.000 0.810 172 A HN 1.632 nan 8.150 nan 0.000 0.445 173 G N -0.706 108.127 108.800 0.055 0.000 2.433 173 G HA2 -0.192 3.771 3.960 0.005 0.000 0.216 173 G HA3 -0.192 3.771 3.960 0.005 0.000 0.216 173 G C 1.592 176.537 174.900 0.074 0.000 1.186 173 G CA 1.684 46.835 45.100 0.085 0.000 0.779 173 G HN 0.407 nan 8.290 nan 0.000 0.543 174 T N 0.688 115.281 114.554 0.064 0.000 2.665 174 T HA -0.133 4.220 4.350 0.005 0.000 0.268 174 T C 2.480 177.208 174.700 0.046 0.000 1.035 174 T CA 1.394 63.528 62.100 0.056 0.000 1.151 174 T CB -0.182 68.713 68.868 0.045 0.000 0.862 174 T HN 0.257 nan 8.240 nan 0.000 0.438 175 R N 0.235 120.756 120.500 0.035 0.000 2.092 175 R HA 0.081 4.423 4.340 0.005 0.000 0.231 175 R C 2.543 178.859 176.300 0.027 0.000 1.119 175 R CA 1.188 57.304 56.100 0.026 0.000 0.970 175 R CB -0.365 29.945 30.300 0.016 0.000 0.864 175 R HN 0.393 nan 8.270 nan 0.000 0.440 176 M N 1.244 120.861 119.600 0.029 0.000 2.175 176 M HA -0.178 4.305 4.480 0.005 0.000 0.264 176 M C 2.587 178.909 176.300 0.038 0.000 1.063 176 M CA 2.199 57.517 55.300 0.029 0.000 1.119 176 M CB -0.076 32.542 32.600 0.031 0.000 1.377 176 M HN 0.088 nan 8.290 nan 0.000 0.415 177 K N 0.542 120.972 120.400 0.051 0.000 2.057 177 K HA -0.103 4.220 4.320 0.005 0.000 0.207 177 K C 1.594 178.226 176.600 0.053 0.000 1.049 177 K CA 1.803 58.124 56.287 0.057 0.000 0.931 177 K CB -1.572 30.972 32.500 0.074 0.000 0.714 177 K HN 0.555 nan 8.250 nan 0.000 0.440 178 L N -0.118 121.135 121.223 0.049 0.000 2.046 178 L HA -0.128 4.215 4.340 0.005 0.000 0.208 178 L C 3.146 180.042 176.870 0.042 0.000 1.077 178 L CA 1.221 56.090 54.840 0.049 0.000 0.747 178 L CB -0.529 41.553 42.059 0.038 0.000 0.896 178 L HN 0.484 nan 8.230 nan 0.000 0.432 179 A N -0.264 122.574 122.820 0.031 0.000 1.902 179 A HA -0.212 4.111 4.320 0.005 0.000 0.217 179 A C 2.478 180.071 177.584 0.015 0.000 1.181 179 A CA 1.362 53.412 52.037 0.022 0.000 0.623 179 A CB -0.516 18.494 19.000 0.017 0.000 0.818 179 A HN 0.238 nan 8.150 nan 0.000 0.443 180 R N 0.168 120.676 120.500 0.014 0.000 2.073 180 R HA -0.129 4.214 4.340 0.005 0.000 0.234 180 R C 1.393 177.676 176.300 -0.029 0.000 1.134 180 R CA 2.044 58.140 56.100 -0.006 0.000 0.952 180 R CB -0.671 29.631 30.300 0.002 0.000 0.850 180 R HN 0.525 nan 8.270 nan 0.000 0.433 181 N N 0.389 119.094 118.700 0.008 0.000 2.409 181 N HA -0.059 4.684 4.740 0.005 0.000 0.179 181 N C 1.611 177.178 175.510 0.095 0.000 1.032 181 N CA 0.785 53.850 53.050 0.025 0.000 0.898 181 N CB -0.195 38.381 38.487 0.149 0.000 0.971 181 N HN 0.226 nan 8.380 nan 0.000 0.441 182 M N -0.089 119.559 119.600 0.079 0.000 2.080 182 M HA -0.162 4.321 4.480 0.005 0.000 0.260 182 M C 1.777 178.093 176.300 0.027 0.000 1.068 182 M CA 1.404 56.750 55.300 0.077 0.000 1.109 182 M CB -0.050 32.578 32.600 0.047 0.000 1.342 182 M HN 0.188 nan 8.290 nan 0.000 0.405 183 L N -0.001 121.207 121.223 -0.025 0.000 2.046 183 L HA -0.146 4.197 4.340 0.005 0.000 0.208 183 L C 2.096 178.865 176.870 -0.168 0.000 1.077 183 L CA 2.132 56.932 54.840 -0.067 0.000 0.747 183 L CB -1.037 40.985 42.059 -0.061 0.000 0.896 183 L HN 0.301 nan 8.230 nan 0.000 0.432 184 T N -0.447 113.932 114.554 -0.292 0.000 2.652 184 T HA -0.210 4.143 4.350 0.005 0.000 0.267 184 T C 1.637 175.824 174.700 -0.855 0.000 1.039 184 T CA 2.381 64.084 62.100 -0.663 0.000 1.153 184 T CB -0.543 67.801 68.868 -0.873 0.000 0.863 184 T HN 0.331 nan 8.240 nan 0.000 0.428 185 F N 0.987 120.742 119.950 -0.326 0.000 2.416 185 F HA 0.035 4.565 4.527 0.006 0.000 0.296 185 F C 2.812 178.575 175.800 -0.061 0.000 1.099 185 F CA 0.503 58.386 58.000 -0.195 0.000 1.427 185 F CB -0.568 38.386 39.000 -0.076 0.000 1.079 185 F HN 0.066 nan 8.300 nan 0.000 0.536 186 T N -0.766 113.842 114.554 0.089 0.000 2.821 186 T HA -0.189 4.164 4.350 0.005 0.000 0.267 186 T C 2.266 176.996 174.700 0.051 0.000 1.046 186 T CA 1.676 63.817 62.100 0.068 0.000 1.139 186 T CB -0.442 68.450 68.868 0.040 0.000 0.871 186 T HN 0.367 nan 8.240 nan 0.000 0.454 187 S N 0.646 116.339 115.700 -0.011 0.000 2.406 187 S HA -0.090 4.383 4.470 0.005 0.000 0.228 187 S C 1.840 176.528 174.600 0.147 0.000 1.020 187 S CA 0.516 58.728 58.200 0.020 0.000 0.965 187 S CB -0.667 62.509 63.200 -0.039 0.000 0.798 187 S HN 0.405 nan 8.310 nan 0.000 0.488 188 Y N 2.440 122.747 120.300 0.010 0.000 2.181 188 Y HA 0.151 4.704 4.550 0.004 0.000 0.288 188 Y C 3.111 179.045 175.900 0.056 0.000 1.146 188 Y CA -0.088 58.032 58.100 0.033 0.000 1.164 188 Y CB -1.543 36.957 38.460 0.067 0.000 0.982 188 Y HN 0.397 nan 8.280 nan 0.000 0.515 189 A N 0.307 123.271 122.820 0.241 0.000 1.892 189 A HA -0.209 4.114 4.320 0.005 0.000 0.218 189 A C 2.569 180.214 177.584 0.102 0.000 1.188 189 A CA 2.514 54.639 52.037 0.147 0.000 0.631 189 A CB -1.239 17.833 19.000 0.120 0.000 0.822 189 A HN 0.392 nan 8.150 nan 0.000 0.447 190 A N -0.452 122.424 122.820 0.094 0.000 1.933 190 A HA 0.180 4.503 4.320 0.005 0.000 0.218 190 A C 2.494 180.115 177.584 0.062 0.000 1.175 190 A CA 2.064 54.140 52.037 0.066 0.000 0.628 190 A CB -0.968 18.064 19.000 0.054 0.000 0.814 190 A HN 1.108 nan 8.150 nan 0.000 0.444 191 A N -0.840 122.029 122.820 0.083 0.000 1.877 191 A HA -0.187 4.136 4.320 0.005 0.000 0.216 191 A C 2.306 179.913 177.584 0.037 0.000 1.186 191 A CA 1.718 53.791 52.037 0.060 0.000 0.620 191 A CB -1.307 17.736 19.000 0.071 0.000 0.822 191 A HN 0.605 nan 8.150 nan 0.000 0.443 192 C N -0.897 118.431 119.300 0.046 0.000 2.425 192 C HA -0.076 4.387 4.460 0.005 0.000 0.277 192 C C 2.657 177.662 174.990 0.025 0.000 1.280 192 C CA 1.178 60.214 59.018 0.029 0.000 1.744 192 C CB -1.204 26.560 27.740 0.039 0.000 1.989 192 C HN 0.795 nan 8.230 nan 0.000 0.491 193 E N 1.092 121.310 120.200 0.032 0.000 2.077 193 E HA -0.186 4.167 4.350 0.005 0.000 0.193 193 E C 2.199 178.808 176.600 0.015 0.000 0.989 193 E CA 1.332 57.746 56.400 0.023 0.000 0.800 193 E CB -0.175 29.541 29.700 0.027 0.000 0.746 193 E HN 0.588 nan 8.360 nan 0.000 0.452 194 A N 0.732 123.563 122.820 0.018 0.000 1.902 194 A HA -0.194 4.129 4.320 0.005 0.000 0.217 194 A C 2.176 179.764 177.584 0.007 0.000 1.181 194 A CA 1.745 53.789 52.037 0.011 0.000 0.623 194 A CB -0.520 18.489 19.000 0.015 0.000 0.818 194 A HN 0.315 nan 8.150 nan 0.000 0.443 195 M N -0.167 119.437 119.600 0.007 0.000 2.159 195 M HA -0.142 4.341 4.480 0.005 0.000 0.263 195 M C 2.595 178.895 176.300 0.001 0.000 1.063 195 M CA 2.069 57.370 55.300 0.002 0.000 1.110 195 M CB -0.397 32.202 32.600 -0.001 0.000 1.374 195 M HN 0.486 nan 8.290 nan 0.000 0.411 196 K N 0.435 120.837 120.400 0.003 0.000 2.057 196 K HA -0.102 4.221 4.320 0.005 0.000 0.206 196 K C 1.767 178.366 176.600 -0.001 0.000 1.050 196 K CA 1.541 57.829 56.287 0.002 0.000 0.935 196 K CB -1.338 31.165 32.500 0.004 0.000 0.715 196 K HN 0.304 nan 8.250 nan 0.000 0.439 197 L N 0.501 121.724 121.223 -0.001 0.000 2.017 197 L HA 0.070 4.413 4.340 0.005 0.000 0.208 197 L C 2.798 179.665 176.870 -0.005 0.000 1.073 197 L CA 2.291 57.128 54.840 -0.004 0.000 0.745 197 L CB -0.811 41.245 42.059 -0.005 0.000 0.894 197 L HN 0.406 nan 8.230 nan 0.000 0.432 198 A N -0.826 121.992 122.820 -0.004 0.000 1.908 198 A HA -0.303 4.020 4.320 0.005 0.000 0.218 198 A C 2.341 179.922 177.584 -0.005 0.000 1.181 198 A CA 2.023 54.057 52.037 -0.004 0.000 0.627 198 A CB -0.782 18.216 19.000 -0.003 0.000 0.818 198 A HN 0.654 nan 8.150 nan 0.000 0.445 199 E N -0.268 119.929 120.200 -0.004 0.000 2.072 199 E HA -0.055 4.298 4.350 0.005 0.000 0.191 199 E C 2.085 178.682 176.600 -0.005 0.000 0.985 199 E CA 0.946 57.343 56.400 -0.005 0.000 0.801 199 E CB -0.283 29.414 29.700 -0.004 0.000 0.750 199 E HN 0.508 nan 8.360 nan 0.000 0.452 200 A N 1.028 123.845 122.820 -0.005 0.000 1.972 200 A HA -0.033 4.290 4.320 0.005 0.000 0.219 200 A C 2.246 179.826 177.584 -0.007 0.000 1.169 200 A CA 1.524 53.558 52.037 -0.006 0.000 0.635 200 A CB -0.532 18.464 19.000 -0.006 0.000 0.810 200 A HN 0.383 nan 8.150 nan 0.000 0.446 201 A N -1.655 121.161 122.820 -0.007 0.000 2.238 201 A HA 0.416 4.739 4.320 0.005 0.000 0.208 201 A C 1.678 179.258 177.584 -0.007 0.000 1.177 201 A CA 1.101 53.133 52.037 -0.008 0.000 0.804 201 A CB -1.015 17.980 19.000 -0.008 0.000 0.823 201 A HN 1.885 nan 8.150 nan 0.000 0.482 202 G N -1.070 107.726 108.800 -0.006 0.000 2.160 202 G HA2 -0.208 3.755 3.960 0.005 0.000 0.244 202 G HA3 -0.208 3.755 3.960 0.005 0.000 0.244 202 G C -0.013 174.884 174.900 -0.006 0.000 1.022 202 G CA 0.410 45.507 45.100 -0.006 0.000 0.741 202 G HN 0.454 nan 8.290 nan 0.000 0.508 203 L N -0.413 120.806 121.223 -0.006 0.000 2.375 203 L HA 0.563 4.906 4.340 0.005 0.000 0.268 203 L C 0.466 177.333 176.870 -0.006 0.000 1.058 203 L CA -0.923 53.913 54.840 -0.006 0.000 0.803 203 L CB 1.106 43.161 42.059 -0.005 0.000 1.212 203 L HN 0.200 nan 8.230 nan 0.000 0.451 204 D N 0.289 120.685 120.400 -0.006 0.000 2.316 204 D HA 0.200 4.843 4.640 0.005 0.000 0.245 204 D C 0.940 177.236 176.300 -0.007 0.000 1.171 204 D CA -0.227 53.768 54.000 -0.007 0.000 0.856 204 D CB 0.908 41.703 40.800 -0.008 0.000 1.090 204 D HN 0.375 nan 8.370 nan 0.000 0.476 205 L N 2.912 124.131 121.223 -0.007 0.000 2.093 205 L HA -0.153 4.190 4.340 0.005 0.000 0.208 205 L C 2.251 179.116 176.870 -0.009 0.000 1.085 205 L CA 0.886 55.721 54.840 -0.008 0.000 0.755 205 L CB -0.426 41.628 42.059 -0.009 0.000 0.904 205 L HN 0.616 nan 8.230 nan 0.000 0.435 206 Q N 0.130 119.924 119.800 -0.010 0.000 2.061 206 Q HA -0.233 4.110 4.340 0.005 0.000 0.204 206 Q C 2.456 178.451 176.000 -0.008 0.000 0.984 206 Q CA 1.911 57.708 55.803 -0.010 0.000 0.846 206 Q CB -0.318 28.414 28.738 -0.010 0.000 0.902 206 Q HN 0.566 nan 8.270 nan 0.000 0.421 207 A N 0.772 123.587 122.820 -0.009 0.000 1.898 207 A HA -0.169 4.154 4.320 0.005 0.000 0.216 207 A C 2.057 179.639 177.584 -0.004 0.000 1.181 207 A CA 1.181 53.213 52.037 -0.009 0.000 0.620 207 A CB -0.635 18.358 19.000 -0.010 0.000 0.819 207 A HN 0.355 nan 8.150 nan 0.000 0.442 208 L N 0.286 121.507 121.223 -0.002 0.000 2.042 208 L HA -0.065 4.278 4.340 0.005 0.000 0.210 208 L C 2.352 179.226 176.870 0.006 0.000 1.076 208 L CA 2.462 57.303 54.840 0.002 0.000 0.749 208 L CB -1.123 40.936 42.059 0.000 0.000 0.893 208 L HN 0.292 nan 8.230 nan 0.000 0.432 209 G N -0.950 107.851 108.800 0.001 0.000 2.418 209 G HA2 -0.251 3.712 3.960 0.005 0.000 0.217 209 G HA3 -0.251 3.712 3.960 0.005 0.000 0.217 209 G C 1.765 176.673 174.900 0.013 0.000 1.158 209 G CA 0.726 45.828 45.100 0.002 0.000 0.771 209 G HN 0.390 nan 8.290 nan 0.000 0.545 210 R N -0.299 120.207 120.500 0.011 0.000 2.091 210 R HA -0.046 4.297 4.340 0.005 0.000 0.238 210 R C 2.690 179.018 176.300 0.047 0.000 1.136 210 R CA 1.249 57.361 56.100 0.020 0.000 0.959 210 R CB -0.520 29.779 30.300 -0.001 0.000 0.856 210 R HN 0.318 nan 8.270 nan 0.000 0.437 211 V N 0.400 120.335 119.914 0.036 0.000 2.295 211 V HA -0.214 3.909 4.120 0.005 0.000 0.246 211 V C 2.377 178.517 176.094 0.078 0.000 1.049 211 V CA 1.553 63.889 62.300 0.059 0.000 1.024 211 V CB -0.338 31.504 31.823 0.033 0.000 0.648 211 V HN 0.117 nan 8.190 nan 0.000 0.447 212 V N 0.062 120.005 119.914 0.048 0.000 2.255 212 V HA -0.300 3.822 4.120 0.005 0.000 0.247 212 V C 2.606 178.725 176.094 0.042 0.000 1.051 212 V CA 2.328 64.651 62.300 0.038 0.000 1.018 212 V CB -0.786 31.053 31.823 0.026 0.000 0.641 212 V HN 0.474 nan 8.190 nan 0.000 0.445 213 R N -0.957 119.572 120.500 0.048 0.000 2.081 213 R HA -0.182 4.160 4.340 0.005 0.000 0.235 213 R C 2.337 178.670 176.300 0.054 0.000 1.131 213 R CA 1.824 57.949 56.100 0.043 0.000 0.960 213 R CB -0.540 29.783 30.300 0.039 0.000 0.856 213 R HN 0.686 nan 8.270 nan 0.000 0.436 214 H N 0.686 119.756 119.070 0.001 0.000 2.321 214 H HA -0.088 4.470 4.556 0.003 0.000 0.300 214 H C 2.060 177.389 175.328 0.003 0.000 1.087 214 H CA 2.423 58.471 56.048 0.001 0.000 1.319 214 H CB -0.126 29.636 29.762 0.000 0.000 1.379 214 H HN 0.221 nan 8.280 nan 0.000 0.501 215 T N -2.286 112.265 114.554 -0.006 0.000 2.904 215 T HA -0.099 4.254 4.350 0.005 0.000 0.267 215 T C 1.614 176.270 174.700 -0.075 0.000 1.059 215 T CA 1.185 63.252 62.100 -0.055 0.000 1.137 215 T CB -0.159 68.731 68.868 0.037 0.000 0.879 215 T HN 0.247 nan 8.240 nan 0.000 0.467 216 D N 1.795 122.169 120.400 -0.044 0.000 2.219 216 D HA 0.139 4.782 4.640 0.005 0.000 0.205 216 D C 2.393 178.658 176.300 -0.057 0.000 0.970 216 D CA 1.119 55.097 54.000 -0.037 0.000 0.851 216 D CB -0.486 40.307 40.800 -0.011 0.000 0.943 216 D HN 0.556 nan 8.370 nan 0.000 0.488 217 A N 0.497 123.263 122.820 -0.090 0.000 1.933 217 A HA -0.123 4.200 4.320 0.005 0.000 0.218 217 A C 2.329 179.844 177.584 -0.114 0.000 1.175 217 A CA 0.896 52.873 52.037 -0.100 0.000 0.628 217 A CB -0.597 18.329 19.000 -0.123 0.000 0.814 217 A HN 0.208 nan 8.150 nan 0.000 0.444 218 L N -0.569 120.556 121.223 -0.164 0.000 2.023 218 L HA -0.111 4.232 4.340 0.005 0.000 0.205 218 L C 2.954 179.784 176.870 -0.066 0.000 1.073 218 L CA 1.836 56.599 54.840 -0.127 0.000 0.745 218 L CB -0.869 41.095 42.059 -0.157 0.000 0.900 218 L HN 0.615 nan 8.230 nan 0.000 0.435 219 T N -3.875 110.647 114.554 -0.054 0.000 3.043 219 T HA 0.188 4.541 4.350 0.005 0.000 0.263 219 T C 1.498 176.186 174.700 -0.020 0.000 1.094 219 T CA 0.740 62.823 62.100 -0.027 0.000 1.127 219 T CB 0.597 69.452 68.868 -0.021 0.000 0.905 219 T HN 0.520 nan 8.240 nan 0.000 0.490 220 G N 0.538 109.323 108.800 -0.026 0.000 2.232 220 G HA2 0.265 4.228 3.960 0.005 0.000 0.226 220 G HA3 0.265 4.228 3.960 0.005 0.000 0.226 220 G C 0.996 175.887 174.900 -0.015 0.000 0.996 220 G CA 0.207 45.297 45.100 -0.017 0.000 0.626 220 G HN 1.825 nan 8.290 nan 0.000 0.509 221 G N -0.137 108.653 108.800 -0.017 0.000 2.627 221 G HA2 0.201 4.164 3.960 0.005 0.000 0.214 221 G HA3 0.201 4.164 3.960 0.005 0.000 0.214 221 G C -0.869 174.021 174.900 -0.017 0.000 1.331 221 G CA 0.392 45.483 45.100 -0.015 0.000 0.891 221 G HN 0.802 nan 8.290 nan 0.000 0.539 222 P HA -0.025 nan 4.420 nan 0.000 0.217 222 P C 2.012 179.302 177.300 -0.016 0.000 1.148 222 P CA 2.275 65.361 63.100 -0.023 0.000 0.828 222 P CB -0.398 31.285 31.700 -0.027 0.000 0.783 223 G N 0.311 109.104 108.800 -0.011 0.000 2.479 223 G HA2 -0.238 3.724 3.960 0.005 0.000 0.220 223 G HA3 -0.238 3.724 3.960 0.005 0.000 0.220 223 G C 1.654 176.563 174.900 0.014 0.000 1.115 223 G CA 0.774 45.875 45.100 0.001 0.000 0.757 223 G HN 0.371 nan 8.290 nan 0.000 0.560 224 A N 0.384 123.209 122.820 0.008 0.000 2.024 224 A HA -0.008 4.315 4.320 0.005 0.000 0.220 224 A C 2.189 179.802 177.584 0.048 0.000 1.164 224 A CA 1.358 53.408 52.037 0.022 0.000 0.643 224 A CB -0.232 18.772 19.000 0.006 0.000 0.806 224 A HN 0.374 nan 8.150 nan 0.000 0.451 225 I N -0.817 119.768 120.570 0.025 0.000 3.578 225 I HA 0.115 4.288 4.170 0.005 0.000 0.295 225 I C 0.814 177.026 176.117 0.159 0.000 1.280 225 I CA 0.276 61.604 61.300 0.047 0.000 1.347 225 I CB -0.149 37.794 38.000 -0.095 0.000 1.051 225 I HN 0.244 nan 8.210 nan 0.000 0.460 226 M N 1.010 120.671 119.600 0.100 0.000 3.396 226 M HA 0.203 4.686 4.480 0.005 0.000 0.255 226 M C 0.212 176.563 176.300 0.086 0.000 1.398 226 M CA -0.212 55.142 55.300 0.090 0.000 1.554 226 M CB 0.054 32.682 32.600 0.047 0.000 1.070 226 M HN 0.049 nan 8.290 nan 0.000 0.587 227 V N -1.582 118.404 119.914 0.120 0.000 2.925 227 V HA 0.467 4.590 4.120 0.005 0.000 0.361 227 V C -0.085 176.025 176.094 0.027 0.000 1.361 227 V CA -0.597 61.747 62.300 0.073 0.000 1.184 227 V CB -0.287 31.591 31.823 0.091 0.000 1.245 227 V HN 0.578 nan 8.190 nan 0.000 0.575 228 R N 0.113 120.630 120.500 0.028 0.000 2.670 228 R HA 0.496 4.839 4.340 0.005 0.000 0.289 228 R C -0.205 176.096 176.300 0.001 0.000 0.965 228 R CA -0.695 55.401 56.100 -0.007 0.000 0.899 228 R CB 2.165 32.461 30.300 -0.007 0.000 1.173 228 R HN 0.130 nan 8.270 nan 0.000 0.456 229 D N 0.897 121.292 120.400 -0.008 0.000 2.183 229 D HA -0.088 4.555 4.640 0.005 0.000 0.203 229 D C 0.076 176.374 176.300 -0.003 0.000 0.969 229 D CA 1.533 55.530 54.000 -0.005 0.000 0.842 229 D CB 0.140 40.936 40.800 -0.007 0.000 0.957 229 D HN 0.559 nan 8.370 nan 0.000 0.484 230 N N -1.885 116.814 118.700 -0.002 0.000 2.853 230 N HA 0.199 4.942 4.740 0.005 0.000 0.258 230 N C -0.503 175.012 175.510 0.007 0.000 1.444 230 N CA -0.612 52.439 53.050 0.002 0.000 0.837 230 N CB 0.708 39.194 38.487 -0.002 0.000 1.489 230 N HN -0.372 nan 8.380 nan 0.000 0.529 231 M N -0.285 119.321 119.600 0.011 0.000 2.551 231 M HA 0.236 4.719 4.480 0.005 0.000 0.252 231 M C -0.387 175.924 176.300 0.017 0.000 1.219 231 M CA -0.007 55.305 55.300 0.020 0.000 0.978 231 M CB -1.421 31.193 32.600 0.022 0.000 1.533 231 M HN 0.507 nan 8.290 nan 0.000 0.474 232 K N 1.040 121.446 120.400 0.009 0.000 2.319 232 K HA 0.081 4.404 4.320 0.005 0.000 0.265 232 K C -0.150 176.458 176.600 0.014 0.000 1.000 232 K CA -0.304 55.988 56.287 0.008 0.000 0.943 232 K CB 0.644 33.145 32.500 0.001 0.000 0.950 232 K HN 0.105 nan 8.250 nan 0.000 0.485 233 D N 1.810 122.222 120.400 0.020 0.000 2.443 233 D HA 0.017 4.660 4.640 0.005 0.000 0.239 233 D C 0.017 176.339 176.300 0.038 0.000 1.136 233 D CA 0.141 54.161 54.000 0.034 0.000 0.879 233 D CB 0.496 41.317 40.800 0.036 0.000 1.195 233 D HN 0.223 nan 8.370 nan 0.000 0.443 234 L N 2.747 124.012 121.223 0.071 0.000 2.361 234 L HA 0.091 4.434 4.340 0.005 0.000 0.278 234 L C 1.117 178.075 176.870 0.145 0.000 1.113 234 L CA -0.449 54.451 54.840 0.101 0.000 0.849 234 L CB 0.362 42.501 42.059 0.132 0.000 1.155 234 L HN 0.110 nan 8.230 nan 0.000 0.452 235 E N 4.402 124.602 120.200 -0.001 0.000 2.374 235 E HA 0.111 4.464 4.350 0.005 0.000 0.260 235 E C -1.586 174.748 176.600 -0.443 0.000 1.101 235 E CA -1.970 54.339 56.400 -0.151 0.000 0.907 235 E CB 0.616 30.234 29.700 -0.137 0.000 1.014 235 E HN 0.317 nan 8.360 nan 0.000 0.427 236 P HA -0.113 nan 4.420 nan 0.000 0.221 236 P C 0.268 177.179 177.300 -0.648 0.000 1.145 236 P CA 1.235 63.548 63.100 -1.311 0.000 0.795 236 P CB 0.329 31.574 31.700 -0.759 0.000 0.775 237 D N -2.345 117.820 120.400 -0.392 0.000 2.349 237 D HA -0.004 4.639 4.640 0.005 0.000 0.214 237 D C 0.561 176.664 176.300 -0.329 0.000 1.063 237 D CA 0.102 53.915 54.000 -0.312 0.000 0.847 237 D CB -0.405 40.238 40.800 -0.262 0.000 0.933 237 D HN 0.160 nan 8.370 nan 0.000 0.513 238 N N 0.760 119.330 118.700 -0.217 0.000 2.412 238 N HA -0.096 4.647 4.740 0.005 0.000 0.258 238 N C 0.778 176.227 175.510 -0.103 0.000 1.236 238 N CA 0.006 52.982 53.050 -0.124 0.000 0.882 238 N CB 0.561 39.032 38.487 -0.026 0.000 1.066 238 N HN -0.126 nan 8.380 nan 0.000 0.465 239 F N 2.357 122.296 119.950 -0.019 0.000 2.250 239 F HA -0.114 4.415 4.527 0.004 0.000 0.301 239 F C 1.978 177.772 175.800 -0.010 0.000 1.077 239 F CA 0.855 58.850 58.000 -0.009 0.000 1.348 239 F CB 0.074 39.062 39.000 -0.020 0.000 1.040 239 F HN 0.499 nan 8.300 nan 0.000 0.509 240 L N -1.923 119.351 121.223 0.085 0.000 2.591 240 L HA -0.099 4.244 4.340 0.005 0.000 0.228 240 L C 1.988 178.838 176.870 -0.035 0.000 1.133 240 L CA 0.102 54.891 54.840 -0.084 0.000 0.880 240 L CB -0.664 41.115 42.059 -0.467 0.000 1.033 240 L HN 0.138 nan 8.230 nan 0.000 0.450 241 Y N 1.116 121.376 120.300 -0.067 0.000 2.089 241 Y HA -0.285 4.267 4.550 0.004 0.000 0.282 241 Y C 2.768 178.703 175.900 0.058 0.000 1.139 241 Y CA 1.716 59.803 58.100 -0.022 0.000 1.123 241 Y CB 0.115 38.545 38.460 -0.050 0.000 0.980 241 Y HN 0.122 nan 8.280 nan 0.000 0.493 242 Q N -0.239 119.659 119.800 0.164 0.000 2.079 242 Q HA -0.100 4.243 4.340 0.005 0.000 0.200 242 Q C -0.271 175.781 176.000 0.086 0.000 0.974 242 Q CA 1.813 57.665 55.803 0.082 0.000 0.840 242 Q CB -1.762 27.049 28.738 0.123 0.000 0.898 242 Q HN 0.438 nan 8.270 nan 0.000 0.430 243 P HA -0.116 nan 4.420 nan 0.000 0.216 243 P C 1.127 178.603 177.300 0.293 0.000 1.153 243 P CA 1.041 64.275 63.100 0.223 0.000 0.848 243 P CB -0.180 31.675 31.700 0.259 0.000 0.787 244 F N -1.251 118.683 119.950 -0.026 0.000 2.206 244 F HA -0.054 4.475 4.527 0.003 0.000 0.298 244 F C 2.179 177.903 175.800 -0.127 0.000 1.090 244 F CA 0.597 58.557 58.000 -0.067 0.000 1.323 244 F CB -1.437 37.518 39.000 -0.075 0.000 1.028 244 F HN -0.185 nan 8.300 nan 0.000 0.492 245 L N -0.368 120.831 121.223 -0.040 0.000 2.017 245 L HA -0.239 4.104 4.340 0.005 0.000 0.208 245 L C 2.508 179.357 176.870 -0.035 0.000 1.073 245 L CA 1.938 56.686 54.840 -0.154 0.000 0.745 245 L CB -1.026 40.838 42.059 -0.325 0.000 0.894 245 L HN 0.183 nan 8.230 nan 0.000 0.432 246 H N -1.299 117.733 119.070 -0.062 0.000 2.352 246 H HA -0.156 4.403 4.556 0.006 0.000 0.299 246 H C 2.009 177.309 175.328 -0.047 0.000 1.097 246 H CA 2.338 58.365 56.048 -0.034 0.000 1.311 246 H CB -0.260 29.499 29.762 -0.005 0.000 1.377 246 H HN 0.327 nan 8.280 nan 0.000 0.504 247 T N 0.489 114.978 114.554 -0.108 0.000 2.788 247 T HA -0.147 4.206 4.350 0.005 0.000 0.268 247 T C 2.056 176.641 174.700 -0.191 0.000 1.044 247 T CA 1.364 63.340 62.100 -0.207 0.000 1.139 247 T CB -0.191 68.519 68.868 -0.263 0.000 0.867 247 T HN 0.352 nan 8.240 nan 0.000 0.454 248 R N 0.585 120.992 120.500 -0.155 0.000 2.081 248 R HA -0.089 4.254 4.340 0.005 0.000 0.235 248 R C 2.660 178.910 176.300 -0.084 0.000 1.131 248 R CA 1.684 57.710 56.100 -0.123 0.000 0.960 248 R CB -0.730 29.487 30.300 -0.139 0.000 0.856 248 R HN 0.442 nan 8.270 nan 0.000 0.436 249 G N 1.183 109.929 108.800 -0.090 0.000 2.433 249 G HA2 -0.236 3.727 3.960 0.005 0.000 0.216 249 G HA3 -0.236 3.727 3.960 0.005 0.000 0.216 249 G C 1.519 176.371 174.900 -0.081 0.000 1.186 249 G CA 0.713 45.779 45.100 -0.058 0.000 0.779 249 G HN 0.233 nan 8.290 nan 0.000 0.543 250 L N 0.788 121.904 121.223 -0.179 0.000 2.012 250 L HA -0.043 4.300 4.340 0.005 0.000 0.210 250 L C 3.192 180.015 176.870 -0.078 0.000 1.073 250 L CA 1.219 55.963 54.840 -0.160 0.000 0.748 250 L CB -0.779 41.128 42.059 -0.253 0.000 0.891 250 L HN 0.350 nan 8.230 nan 0.000 0.431 251 G N -0.532 108.222 108.800 -0.077 0.000 2.421 251 G HA2 -0.222 3.741 3.960 0.005 0.000 0.216 251 G HA3 -0.222 3.741 3.960 0.005 0.000 0.216 251 G C 1.425 176.354 174.900 0.050 0.000 1.171 251 G CA 0.511 45.594 45.100 -0.028 0.000 0.775 251 G HN 0.400 nan 8.290 nan 0.000 0.543 252 E N 0.047 120.287 120.200 0.065 0.000 2.110 252 E HA -0.109 4.244 4.350 0.005 0.000 0.193 252 E C 2.384 179.118 176.600 0.224 0.000 0.988 252 E CA 1.079 57.593 56.400 0.190 0.000 0.804 252 E CB -0.001 29.757 29.700 0.096 0.000 0.745 252 E HN 0.277 nan 8.360 nan 0.000 0.458 253 K N 1.373 121.831 120.400 0.097 0.000 2.025 253 K HA -0.143 4.180 4.320 0.005 0.000 0.207 253 K C 1.512 178.130 176.600 0.031 0.000 1.049 253 K CA 1.629 57.950 56.287 0.058 0.000 0.933 253 K CB -0.170 32.343 32.500 0.022 0.000 0.714 253 K HN -0.060 nan 8.250 nan 0.000 0.438 254 D N 0.228 120.639 120.400 0.019 0.000 2.117 254 D HA -0.107 4.536 4.640 0.005 0.000 0.198 254 D C 1.945 178.244 176.300 -0.000 0.000 0.982 254 D CA 1.001 55.002 54.000 0.002 0.000 0.828 254 D CB -0.087 40.709 40.800 -0.006 0.000 0.967 254 D HN 0.176 nan 8.370 nan 0.000 0.464 255 L N 0.930 122.175 121.223 0.036 0.000 2.046 255 L HA -0.181 4.162 4.340 0.005 0.000 0.208 255 L C 2.592 179.379 176.870 -0.138 0.000 1.077 255 L CA 1.386 56.236 54.840 0.018 0.000 0.747 255 L CB -0.503 41.661 42.059 0.175 0.000 0.896 255 L HN 0.088 nan 8.230 nan 0.000 0.432 256 S N 0.046 115.634 115.700 -0.185 0.000 2.368 256 S HA -0.183 4.290 4.470 0.005 0.000 0.225 256 S C 1.970 176.463 174.600 -0.178 0.000 1.030 256 S CA 0.977 58.973 58.200 -0.339 0.000 0.999 256 S CB -0.792 62.286 63.200 -0.204 0.000 0.844 256 S HN 0.338 nan 8.310 nan 0.000 0.459 257 L N 1.456 122.624 121.223 -0.091 0.000 2.046 257 L HA -0.058 4.285 4.340 0.005 0.000 0.208 257 L C 3.218 180.049 176.870 -0.064 0.000 1.077 257 L CA 1.237 56.040 54.840 -0.062 0.000 0.747 257 L CB -0.850 41.189 42.059 -0.034 0.000 0.896 257 L HN 0.491 nan 8.230 nan 0.000 0.432 258 A N -0.036 122.746 122.820 -0.064 0.000 1.902 258 A HA -0.158 4.165 4.320 0.005 0.000 0.217 258 A C 2.228 179.771 177.584 -0.068 0.000 1.181 258 A CA 1.371 53.376 52.037 -0.052 0.000 0.623 258 A CB -0.639 18.339 19.000 -0.038 0.000 0.818 258 A HN 0.361 nan 8.150 nan 0.000 0.443 259 L N -0.916 120.240 121.223 -0.111 0.000 2.093 259 L HA -0.153 4.190 4.340 0.005 0.000 0.208 259 L C 3.040 179.852 176.870 -0.096 0.000 1.085 259 L CA 0.934 55.702 54.840 -0.120 0.000 0.755 259 L CB -0.424 41.511 42.059 -0.207 0.000 0.904 259 L HN 0.435 nan 8.230 nan 0.000 0.435 260 A N -0.137 122.625 122.820 -0.097 0.000 1.898 260 A HA -0.188 4.135 4.320 0.005 0.000 0.216 260 A C 2.183 179.737 177.584 -0.049 0.000 1.181 260 A CA 1.327 53.322 52.037 -0.070 0.000 0.620 260 A CB -0.617 18.343 19.000 -0.066 0.000 0.819 260 A HN 0.304 nan 8.150 nan 0.000 0.442 261 L N 0.306 121.502 121.223 -0.045 0.000 2.079 261 L HA -0.054 4.289 4.340 0.005 0.000 0.210 261 L C 2.330 179.183 176.870 -0.029 0.000 1.081 261 L CA 2.306 57.127 54.840 -0.032 0.000 0.752 261 L CB -0.977 41.066 42.059 -0.028 0.000 0.896 261 L HN 0.296 nan 8.230 nan 0.000 0.433 262 G N -1.436 107.343 108.800 -0.034 0.000 2.422 262 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 262 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 262 G C 1.451 176.335 174.900 -0.026 0.000 1.146 262 G CA 1.035 46.119 45.100 -0.028 0.000 0.769 262 G HN 0.540 nan 8.290 nan 0.000 0.547 263 E N 0.916 121.097 120.200 -0.032 0.000 2.106 263 E HA 0.165 4.518 4.350 0.005 0.000 0.192 263 E C 2.637 179.224 176.600 -0.022 0.000 0.984 263 E CA 1.713 58.096 56.400 -0.027 0.000 0.806 263 E CB -0.757 28.923 29.700 -0.033 0.000 0.750 263 E HN 0.611 nan 8.360 nan 0.000 0.458 264 A N 0.556 123.362 122.820 -0.022 0.000 1.930 264 A HA 0.117 4.440 4.320 0.005 0.000 0.217 264 A C 2.463 180.038 177.584 -0.014 0.000 1.175 264 A CA 2.029 54.056 52.037 -0.018 0.000 0.627 264 A CB -0.318 18.671 19.000 -0.018 0.000 0.815 264 A HN 1.127 nan 8.150 nan 0.000 0.443 265 V N -4.448 115.457 119.914 -0.015 0.000 3.271 265 V HA 0.361 4.484 4.120 0.005 0.000 0.327 265 V C 0.390 176.478 176.094 -0.010 0.000 1.389 265 V CA 0.273 62.566 62.300 -0.012 0.000 1.156 265 V CB -1.011 30.806 31.823 -0.011 0.000 1.103 265 V HN 0.474 nan 8.190 nan 0.000 0.453 266 S N -0.429 115.264 115.700 -0.011 0.000 3.711 266 S HA -0.116 4.356 4.470 0.005 0.000 0.374 266 S C -0.021 174.574 174.600 -0.008 0.000 0.969 266 S CA 0.823 59.017 58.200 -0.010 0.000 1.198 266 S CB -1.472 61.723 63.200 -0.008 0.000 0.903 266 S HN 0.857 nan 8.310 nan 0.000 0.493 267 V N 1.197 121.105 119.914 -0.010 0.000 2.588 267 V HA 0.445 4.568 4.120 0.005 0.000 0.304 267 V C 0.020 176.108 176.094 -0.009 0.000 1.042 267 V CA -0.935 61.361 62.300 -0.008 0.000 0.877 267 V CB 2.230 34.049 31.823 -0.007 0.000 0.996 267 V HN 0.453 nan 8.190 nan 0.000 0.425 268 D N 3.775 124.172 120.400 -0.005 0.000 2.312 268 D HA 0.400 5.043 4.640 0.005 0.000 0.252 268 D C -0.294 176.005 176.300 -0.001 0.000 1.150 268 D CA 0.130 54.128 54.000 -0.004 0.000 0.870 268 D CB 0.894 41.694 40.800 0.000 0.000 1.153 268 D HN 0.439 nan 8.370 nan 0.000 0.457 269 L N 6.721 127.942 121.223 -0.004 0.000 2.784 269 L HA 0.296 4.639 4.340 0.005 0.000 0.241 269 L C -1.527 175.347 176.870 0.007 0.000 1.352 269 L CA -1.235 53.605 54.840 -0.000 0.000 0.911 269 L CB 1.298 43.351 42.059 -0.011 0.000 1.227 269 L HN 0.365 nan 8.230 nan 0.000 0.501 270 P HA -0.140 nan 4.420 nan 0.000 0.217 270 P C 1.656 178.973 177.300 0.028 0.000 1.151 270 P CA 1.073 64.185 63.100 0.019 0.000 0.828 270 P CB 0.619 32.331 31.700 0.018 0.000 0.788 271 L N -0.377 120.863 121.223 0.029 0.000 2.046 271 L HA -0.144 4.199 4.340 0.005 0.000 0.208 271 L C 2.783 179.677 176.870 0.040 0.000 1.077 271 L CA 1.657 56.518 54.840 0.035 0.000 0.747 271 L CB -1.137 40.944 42.059 0.036 0.000 0.896 271 L HN -0.052 nan 8.230 nan 0.000 0.432 272 A N 0.301 123.142 122.820 0.035 0.000 1.933 272 A HA -0.226 4.097 4.320 0.005 0.000 0.218 272 A C 2.687 180.311 177.584 0.068 0.000 1.175 272 A CA 2.083 54.145 52.037 0.041 0.000 0.628 272 A CB -0.773 18.236 19.000 0.015 0.000 0.814 272 A HN 0.389 nan 8.150 nan 0.000 0.444 273 R N -0.608 119.924 120.500 0.052 0.000 2.073 273 R HA -0.026 4.316 4.340 0.005 0.000 0.234 273 R C 2.100 178.475 176.300 0.124 0.000 1.134 273 R CA 1.841 57.989 56.100 0.081 0.000 0.952 273 R CB -1.572 28.755 30.300 0.045 0.000 0.850 273 R HN 0.501 nan 8.270 nan 0.000 0.433 274 L N 0.204 121.475 121.223 0.080 0.000 2.046 274 L HA 0.084 4.426 4.340 0.005 0.000 0.208 274 L C 2.865 179.776 176.870 0.068 0.000 1.077 274 L CA 1.985 56.864 54.840 0.066 0.000 0.747 274 L CB -0.766 41.320 42.059 0.045 0.000 0.896 274 L HN 0.484 nan 8.230 nan 0.000 0.432 275 A N -1.484 121.381 122.820 0.074 0.000 1.877 275 A HA -0.310 4.013 4.320 0.005 0.000 0.216 275 A C 2.310 179.947 177.584 0.088 0.000 1.186 275 A CA 1.860 53.936 52.037 0.065 0.000 0.620 275 A CB -1.216 17.820 19.000 0.060 0.000 0.822 275 A HN 0.579 nan 8.150 nan 0.000 0.443 276 Y N 1.027 121.328 120.300 0.001 0.000 2.165 276 Y HA -0.233 4.320 4.550 0.004 0.000 0.286 276 Y C 2.205 178.112 175.900 0.013 0.000 1.155 276 Y CA 2.343 60.445 58.100 0.003 0.000 1.164 276 Y CB -0.321 38.138 38.460 -0.001 0.000 0.978 276 Y HN 0.505 nan 8.280 nan 0.000 0.513 277 E N -1.220 118.975 120.200 -0.009 0.000 2.152 277 E HA -0.072 4.280 4.350 0.005 0.000 0.192 277 E C 2.099 178.653 176.600 -0.076 0.000 0.983 277 E CA 0.934 57.283 56.400 -0.084 0.000 0.818 277 E CB -0.297 29.416 29.700 0.022 0.000 0.758 277 E HN 0.572 nan 8.360 nan 0.000 0.467 278 G N 0.297 109.076 108.800 -0.035 0.000 3.044 278 G HA2 -0.026 3.937 3.960 0.005 0.000 0.223 278 G HA3 -0.026 3.937 3.960 0.005 0.000 0.223 278 G C 1.329 176.214 174.900 -0.025 0.000 1.123 278 G CA -0.273 44.815 45.100 -0.019 0.000 0.765 278 G HN 0.053 nan 8.290 nan 0.000 0.546 279 L N 1.871 123.070 121.223 -0.041 0.000 1.989 279 L HA 0.047 4.390 4.340 0.005 0.000 0.211 279 L C 2.991 179.831 176.870 -0.051 0.000 1.071 279 L CA 2.499 57.313 54.840 -0.044 0.000 0.749 279 L CB -0.631 41.397 42.059 -0.051 0.000 0.890 279 L HN 0.197 nan 8.230 nan 0.000 0.431 280 A N -0.512 122.272 122.820 -0.061 0.000 1.892 280 A HA -0.230 4.093 4.320 0.005 0.000 0.218 280 A C 2.451 180.004 177.584 -0.051 0.000 1.188 280 A CA 2.471 54.457 52.037 -0.085 0.000 0.631 280 A CB -1.371 17.565 19.000 -0.107 0.000 0.822 280 A HN 0.635 nan 8.150 nan 0.000 0.447 281 A N -0.748 122.059 122.820 -0.022 0.000 1.902 281 A HA 0.149 4.472 4.320 0.005 0.000 0.217 281 A C 2.461 180.052 177.584 0.012 0.000 1.181 281 A CA 1.937 53.973 52.037 -0.002 0.000 0.623 281 A CB -1.448 17.555 19.000 0.006 0.000 0.818 281 A HN 0.810 nan 8.150 nan 0.000 0.443 282 G N -0.117 108.688 108.800 0.009 0.000 2.440 282 G HA2 -0.175 3.788 3.960 0.005 0.000 0.218 282 G HA3 -0.175 3.788 3.960 0.005 0.000 0.218 282 G C 1.425 176.357 174.900 0.054 0.000 1.154 282 G CA 1.038 46.151 45.100 0.022 0.000 0.767 282 G HN 0.449 nan 8.290 nan 0.000 0.552 283 L N 0.565 121.818 121.223 0.050 0.000 2.551 283 L HA 0.178 4.521 4.340 0.005 0.000 0.228 283 L C 2.127 179.134 176.870 0.229 0.000 1.153 283 L CA 0.458 55.390 54.840 0.153 0.000 0.851 283 L CB -0.243 41.842 42.059 0.043 0.000 0.959 283 L HN 0.402 nan 8.230 nan 0.000 0.451 284 G N 0.628 109.491 108.800 0.106 0.000 2.160 284 G HA2 -0.256 3.707 3.960 0.005 0.000 0.251 284 G HA3 -0.256 3.707 3.960 0.005 0.000 0.251 284 G C 0.374 175.311 174.900 0.060 0.000 1.008 284 G CA 0.292 45.437 45.100 0.076 0.000 0.724 284 G HN 0.356 nan 8.290 nan 0.000 0.514 285 V N -2.304 117.623 119.914 0.022 0.000 2.361 285 V HA 0.575 4.698 4.120 0.005 0.000 0.252 285 V C -1.542 174.472 176.094 -0.133 0.000 0.986 285 V CA -1.833 60.437 62.300 -0.050 0.000 1.033 285 V CB 1.103 32.848 31.823 -0.129 0.000 1.282 285 V HN 0.181 nan 8.190 nan 0.000 0.514 286 P HA 0.212 nan 4.420 nan 0.000 0.272 286 P C -0.278 176.932 177.300 -0.150 0.000 1.240 286 P CA 0.185 63.227 63.100 -0.095 0.000 0.791 286 P CB 0.653 32.348 31.700 -0.009 0.000 0.978 287 H N -0.522 118.539 119.070 -0.014 0.000 2.629 287 H HA 0.326 4.885 4.556 0.005 0.000 0.357 287 H C 0.924 176.254 175.328 0.003 0.000 1.121 287 H CA 0.064 56.106 56.048 -0.009 0.000 1.406 287 H CB 0.457 30.203 29.762 -0.026 0.000 1.456 287 H HN 0.471 nan 8.280 nan 0.000 0.579 288 K N 0.000 120.477 120.400 0.128 0.000 2.780 288 K HA 0.000 4.323 4.320 0.005 0.000 0.191 288 K CA 0.000 56.333 56.287 0.077 0.000 0.838 288 K CB 0.000 32.537 32.500 0.062 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543