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 1v0j_1_C DATA FIRST_RESID 4 DATA SEQUENCE MTARFDLFVV GSGFFGLTIA ERVATQLDKR VLVLERRPHI GGNAYSEAEP DATA SEQUENCE QTGIEVHKYG AHLFHTSNKR VWDYVRQFTD FTDYRHRVFA MHNGQAYQFP DATA SEQUENCE MGLGLVSQFF GKYFTPEQAR QLIAEQAAEI DTADXXXXEE KAISLIGRPL DATA SEQUENCE YEAFVKGYTA KQWQTDPKEL PAANITRLPV RYTFDNRYFS DTYEGLPTDG DATA SEQUENCE YTAWLQNMAA DHRIEVRLNT DWFDVRGQLR PGSPAAPVVY TGPLDRYFDY DATA SEQUENCE AEGRLGWRTL DFEVEVLPIG DFQGTAVMNY NDLDVPYTRI HEFRHFHPER DATA SEQUENCE DYPTDKTVIM REYSRFAEDD DEPYYPINTE ADRALLATYR ARAKSETASS DATA SEQUENCE KVLFGGRLGT YQYLDMHMAI ASALNMYDNV LAPHLRDGVP LL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.300 176.300 -0.000 0.000 1.140 4 M CA 0.000 55.303 55.300 0.005 0.000 0.988 4 M CB 0.000 32.607 32.600 0.012 0.000 1.302 5 T N 3.136 117.685 114.554 -0.009 0.000 2.870 5 T HA 0.494 4.866 4.350 0.037 0.000 0.300 5 T C 0.197 174.881 174.700 -0.026 0.000 0.989 5 T CA -0.114 61.973 62.100 -0.020 0.000 1.139 5 T CB 0.753 69.604 68.868 -0.028 0.000 0.920 5 T HN 0.582 nan 8.240 nan 0.000 0.537 6 A N 2.905 125.705 122.820 -0.033 0.000 2.327 6 A HA 0.524 4.866 4.320 0.037 0.000 0.283 6 A C 1.387 178.902 177.584 -0.115 0.000 1.127 6 A CA -0.672 51.341 52.037 -0.040 0.000 0.810 6 A CB 0.628 19.617 19.000 -0.019 0.000 1.066 6 A HN 0.829 nan 8.150 nan 0.000 0.492 7 R N 1.459 121.856 120.500 -0.172 0.000 2.075 7 R HA 0.164 4.526 4.340 0.037 0.000 0.226 7 R C -0.630 175.216 176.300 -0.758 0.000 1.114 7 R CA 1.426 57.251 56.100 -0.458 0.000 0.972 7 R CB -0.223 29.783 30.300 -0.490 0.000 0.869 7 R HN 0.620 nan 8.270 nan 0.000 0.437 8 F N -0.767 119.129 119.950 -0.090 0.000 2.593 8 F HA 0.342 4.891 4.527 0.037 0.000 0.320 8 F C 0.672 176.322 175.800 -0.250 0.000 1.060 8 F CA -1.020 56.854 58.000 -0.210 0.000 0.940 8 F CB 1.953 40.722 39.000 -0.385 0.000 1.268 8 F HN -0.163 nan 8.300 nan 0.000 0.475 9 D N 0.639 121.018 120.400 -0.034 0.000 2.355 9 D HA 0.188 4.850 4.640 0.037 0.000 0.206 9 D C -0.157 176.071 176.300 -0.120 0.000 1.010 9 D CA 0.930 54.891 54.000 -0.064 0.000 0.875 9 D CB 1.276 42.060 40.800 -0.027 0.000 0.966 9 D HN 0.168 nan 8.370 nan 0.000 0.512 10 L N 0.216 121.301 121.223 -0.229 0.000 2.505 10 L HA 0.343 4.705 4.340 0.037 0.000 0.259 10 L C -1.602 174.990 176.870 -0.465 0.000 0.952 10 L CA -0.639 54.048 54.840 -0.254 0.000 0.840 10 L CB 2.266 44.262 42.059 -0.104 0.000 1.358 10 L HN -0.275 nan 8.230 nan 0.000 0.409 11 F N 2.900 122.792 119.950 -0.098 0.000 2.443 11 F HA 0.607 5.156 4.527 0.036 0.000 0.335 11 F C -0.013 175.602 175.800 -0.307 0.000 1.104 11 F CA -0.835 57.026 58.000 -0.233 0.000 1.013 11 F CB 2.066 40.896 39.000 -0.284 0.000 1.136 11 F HN -0.034 nan 8.300 nan 0.000 0.470 12 V N 3.843 123.679 119.914 -0.130 0.000 2.487 12 V HA 0.393 4.535 4.120 0.037 0.000 0.298 12 V C -0.659 175.262 176.094 -0.288 0.000 1.028 12 V CA -0.855 61.326 62.300 -0.198 0.000 0.860 12 V CB 1.902 33.643 31.823 -0.137 0.000 0.991 12 V HN 0.487 nan 8.190 nan 0.000 0.427 13 V N 4.140 123.816 119.914 -0.397 0.000 2.318 13 V HA 0.889 5.031 4.120 0.037 0.000 0.271 13 V C 0.562 176.442 176.094 -0.356 0.000 1.030 13 V CA 0.300 62.339 62.300 -0.435 0.000 0.844 13 V CB 0.560 32.016 31.823 -0.612 0.000 1.015 13 V HN 1.289 nan 8.190 nan 0.000 0.460 14 G N 3.700 112.345 108.800 -0.259 0.000 3.014 14 G HA2 0.033 4.015 3.960 0.037 0.000 0.683 14 G HA3 0.033 4.015 3.960 0.037 0.000 0.683 14 G C -0.087 174.704 174.900 -0.182 0.000 1.271 14 G CA -0.249 44.714 45.100 -0.229 0.000 0.843 14 G HN 1.234 nan 8.290 nan 0.000 0.612 15 S N 1.044 116.636 115.700 -0.181 0.000 2.588 15 S HA 0.604 5.096 4.470 0.037 0.000 0.245 15 S C 1.277 175.747 174.600 -0.218 0.000 1.021 15 S CA 0.724 58.815 58.200 -0.182 0.000 1.006 15 S CB 0.485 63.581 63.200 -0.175 0.000 0.830 15 S HN 1.918 nan 8.310 nan 0.000 0.468 16 G N 0.696 109.384 108.800 -0.187 0.000 2.611 16 G HA2 0.422 4.404 3.960 0.037 0.000 0.273 16 G HA3 0.422 4.404 3.960 0.037 0.000 0.273 16 G C 0.314 175.098 174.900 -0.193 0.000 1.305 16 G CA -0.795 44.183 45.100 -0.203 0.000 1.010 16 G HN 0.303 nan 8.290 nan 0.000 0.509 17 F N -1.239 118.657 119.950 -0.090 0.000 2.161 17 F HA -0.072 4.476 4.527 0.036 0.000 0.300 17 F C 2.164 177.955 175.800 -0.014 0.000 1.089 17 F CA 1.500 59.449 58.000 -0.086 0.000 1.282 17 F CB -0.203 38.758 39.000 -0.065 0.000 1.010 17 F HN 0.418 nan 8.300 nan 0.000 0.485 18 F N 0.629 120.630 119.950 0.086 0.000 2.060 18 F HA -0.058 4.491 4.527 0.036 0.000 0.295 18 F C 2.486 178.269 175.800 -0.029 0.000 1.120 18 F CA 1.714 59.731 58.000 0.028 0.000 1.205 18 F CB -1.002 37.994 39.000 -0.006 0.000 0.986 18 F HN -0.083 nan 8.300 nan 0.000 0.470 19 G N 0.756 109.672 108.800 0.193 0.000 2.476 19 G HA2 -0.272 3.710 3.960 0.037 0.000 0.218 19 G HA3 -0.272 3.710 3.960 0.037 0.000 0.218 19 G C 1.733 176.580 174.900 -0.087 0.000 1.164 19 G CA 1.300 46.418 45.100 0.030 0.000 0.768 19 G HN 0.428 nan 8.290 nan 0.000 0.560 20 L N 0.335 121.489 121.223 -0.115 0.000 2.156 20 L HA -0.055 4.307 4.340 0.037 0.000 0.208 20 L C 3.197 179.988 176.870 -0.132 0.000 1.095 20 L CA 1.369 56.114 54.840 -0.158 0.000 0.770 20 L CB -0.629 41.284 42.059 -0.243 0.000 0.914 20 L HN 0.215 nan 8.230 nan 0.000 0.439 21 T N 0.225 114.727 114.554 -0.086 0.000 2.674 21 T HA -0.153 4.219 4.350 0.037 0.000 0.265 21 T C 1.981 176.566 174.700 -0.191 0.000 1.039 21 T CA 1.068 63.132 62.100 -0.061 0.000 1.150 21 T CB -0.068 68.761 68.868 -0.065 0.000 0.864 21 T HN 0.040 nan 8.240 nan 0.000 0.427 22 I N 2.029 122.436 120.570 -0.271 0.000 2.053 22 I HA -0.273 3.919 4.170 0.037 0.000 0.236 22 I C 3.025 179.052 176.117 -0.149 0.000 1.038 22 I CA 1.909 63.081 61.300 -0.214 0.000 1.304 22 I CB -1.702 36.197 38.000 -0.168 0.000 1.023 22 I HN 0.233 nan 8.210 nan 0.000 0.395 23 A N 0.024 122.769 122.820 -0.125 0.000 1.927 23 A HA -0.278 4.064 4.320 0.037 0.000 0.220 23 A C 2.341 179.862 177.584 -0.105 0.000 1.185 23 A CA 2.216 54.188 52.037 -0.109 0.000 0.639 23 A CB -0.692 18.240 19.000 -0.113 0.000 0.820 23 A HN 0.582 nan 8.150 nan 0.000 0.451 24 E N -0.418 119.717 120.200 -0.107 0.000 2.107 24 E HA -0.150 4.222 4.350 0.037 0.000 0.191 24 E C 2.142 178.701 176.600 -0.070 0.000 0.982 24 E CA 0.620 56.984 56.400 -0.060 0.000 0.809 24 E CB -0.193 29.483 29.700 -0.040 0.000 0.756 24 E HN 0.465 nan 8.360 nan 0.000 0.459 25 R N 0.302 120.681 120.500 -0.203 0.000 2.073 25 R HA -0.023 4.339 4.340 0.037 0.000 0.229 25 R C 2.500 178.590 176.300 -0.350 0.000 1.120 25 R CA 0.765 56.597 56.100 -0.447 0.000 0.967 25 R CB -0.835 28.828 30.300 -1.061 0.000 0.862 25 R HN 0.125 nan 8.270 nan 0.000 0.436 26 V N 1.358 121.158 119.914 -0.191 0.000 2.307 26 V HA -0.207 3.935 4.120 0.037 0.000 0.245 26 V C 2.562 178.652 176.094 -0.006 0.000 1.045 26 V CA 1.850 64.156 62.300 0.009 0.000 1.024 26 V CB -0.836 31.011 31.823 0.040 0.000 0.651 26 V HN 0.305 nan 8.190 nan 0.000 0.449 27 A N -0.645 122.148 122.820 -0.044 0.000 1.865 27 A HA -0.241 4.101 4.320 0.037 0.000 0.217 27 A C 2.398 179.961 177.584 -0.036 0.000 1.191 27 A CA 2.747 54.754 52.037 -0.050 0.000 0.623 27 A CB -0.926 18.030 19.000 -0.073 0.000 0.826 27 A HN 0.479 nan 8.150 nan 0.000 0.444 28 T N -1.025 113.516 114.554 -0.022 0.000 3.009 28 T HA -0.014 4.358 4.350 0.037 0.000 0.258 28 T C 2.062 176.774 174.700 0.020 0.000 1.063 28 T CA 1.170 63.272 62.100 0.004 0.000 1.139 28 T CB -0.035 68.855 68.868 0.037 0.000 0.890 28 T HN 0.400 nan 8.240 nan 0.000 0.471 29 Q N 0.431 120.243 119.800 0.020 0.000 2.259 29 Q HA 0.284 4.646 4.340 0.037 0.000 0.201 29 Q C 2.044 178.099 176.000 0.092 0.000 0.938 29 Q CA 0.673 56.516 55.803 0.066 0.000 0.872 29 Q CB 0.033 28.826 28.738 0.091 0.000 0.971 29 Q HN 0.443 nan 8.270 nan 0.000 0.494 30 L N 0.604 121.884 121.223 0.096 0.000 2.554 30 L HA 0.106 4.468 4.340 0.037 0.000 0.225 30 L C -0.075 176.819 176.870 0.040 0.000 1.104 30 L CA -0.005 54.883 54.840 0.080 0.000 0.866 30 L CB 0.058 42.180 42.059 0.105 0.000 1.047 30 L HN 0.156 nan 8.230 nan 0.000 0.468 31 D N 1.581 121.996 120.400 0.025 0.000 2.828 31 D HA -0.171 4.492 4.640 0.037 0.000 0.241 31 D C -0.279 176.019 176.300 -0.003 0.000 1.142 31 D CA 0.713 54.717 54.000 0.006 0.000 0.755 31 D CB -0.236 40.574 40.800 0.016 0.000 1.014 31 D HN 0.141 nan 8.370 nan 0.000 0.420 32 K N 1.012 121.405 120.400 -0.011 0.000 2.350 32 K HA 0.609 4.951 4.320 0.037 0.000 0.241 32 K C 0.269 176.854 176.600 -0.026 0.000 0.994 32 K CA -0.962 55.318 56.287 -0.013 0.000 0.839 32 K CB 1.215 33.715 32.500 0.000 0.000 1.244 32 K HN 0.089 nan 8.250 nan 0.000 0.443 33 R N 0.676 121.171 120.500 -0.008 0.000 2.265 33 R HA 0.411 4.773 4.340 0.037 0.000 0.319 33 R C -0.541 175.794 176.300 0.059 0.000 1.006 33 R CA -0.552 55.568 56.100 0.033 0.000 0.880 33 R CB 1.098 31.428 30.300 0.051 0.000 1.077 33 R HN 0.194 nan 8.270 nan 0.000 0.454 34 V N 4.574 124.507 119.914 0.031 0.000 2.604 34 V HA 0.364 4.506 4.120 0.037 0.000 0.305 34 V C -0.901 175.118 176.094 -0.125 0.000 1.043 34 V CA -0.958 61.302 62.300 -0.066 0.000 0.888 34 V CB 1.878 33.651 31.823 -0.084 0.000 0.995 34 V HN 0.490 nan 8.190 nan 0.000 0.429 35 L N 5.922 126.946 121.223 -0.331 0.000 2.305 35 L HA 0.672 5.034 4.340 0.037 0.000 0.284 35 L C -0.488 176.269 176.870 -0.189 0.000 1.013 35 L CA 0.012 54.608 54.840 -0.406 0.000 0.819 35 L CB 1.694 43.197 42.059 -0.928 0.000 1.227 35 L HN 0.469 nan 8.230 nan 0.000 0.417 36 V N 6.587 126.410 119.914 -0.152 0.000 2.383 36 V HA 0.384 4.526 4.120 0.037 0.000 0.275 36 V C -0.056 175.970 176.094 -0.114 0.000 1.036 36 V CA -0.472 61.749 62.300 -0.132 0.000 0.889 36 V CB 1.209 32.956 31.823 -0.128 0.000 0.985 36 V HN 0.564 nan 8.190 nan 0.000 0.459 37 L N 4.629 125.785 121.223 -0.111 0.000 2.272 37 L HA 0.648 5.010 4.340 0.037 0.000 0.289 37 L C -0.143 176.663 176.870 -0.107 0.000 1.032 37 L CA -0.178 54.617 54.840 -0.075 0.000 0.810 37 L CB 1.393 43.459 42.059 0.011 0.000 1.205 37 L HN 0.644 nan 8.230 nan 0.000 0.422 38 E N 2.663 122.800 120.200 -0.106 0.000 2.191 38 E HA 0.288 4.660 4.350 0.037 0.000 0.263 38 E C 0.564 177.087 176.600 -0.127 0.000 0.881 38 E CA -0.709 55.609 56.400 -0.136 0.000 0.757 38 E CB 1.201 30.806 29.700 -0.158 0.000 1.147 38 E HN 0.505 nan 8.360 nan 0.000 0.414 39 R N 3.903 124.328 120.500 -0.125 0.000 2.236 39 R HA 0.171 4.534 4.340 0.037 0.000 0.208 39 R C 0.205 176.414 176.300 -0.152 0.000 1.036 39 R CA 0.195 56.232 56.100 -0.104 0.000 1.001 39 R CB 0.159 30.424 30.300 -0.058 0.000 0.896 39 R HN 0.282 nan 8.270 nan 0.000 0.464 40 R N 0.890 121.249 120.500 -0.236 0.000 2.580 40 R HA 0.166 4.528 4.340 0.037 0.000 0.267 40 R C -1.837 174.237 176.300 -0.376 0.000 1.125 40 R CA -1.990 53.899 56.100 -0.353 0.000 1.188 40 R CB 0.306 30.265 30.300 -0.568 0.000 1.155 40 R HN -0.022 nan 8.270 nan 0.000 0.586 41 P HA -0.037 nan 4.420 nan 0.000 0.242 41 P C -0.939 176.199 177.300 -0.270 0.000 1.197 41 P CA 1.069 64.006 63.100 -0.272 0.000 0.765 41 P CB 0.061 31.672 31.700 -0.149 0.000 0.936 42 H N -1.952 116.964 119.070 -0.258 0.000 3.017 42 H HA 0.376 4.955 4.556 0.038 0.000 0.346 42 H C -0.299 174.863 175.328 -0.277 0.000 1.286 42 H CA -1.391 54.459 56.048 -0.330 0.000 1.120 42 H CB 0.849 30.148 29.762 -0.771 0.000 1.860 42 H HN -0.186 nan 8.280 nan 0.000 0.542 43 I N -1.711 118.859 120.570 -0.000 0.000 2.764 43 I HA 0.555 4.747 4.170 0.037 0.000 0.294 43 I C 1.040 177.178 176.117 0.036 0.000 1.045 43 I CA 0.425 61.707 61.300 -0.031 0.000 1.340 43 I CB 1.048 39.008 38.000 -0.068 0.000 1.436 43 I HN 0.998 nan 8.210 nan 0.000 0.567 44 G N 1.685 110.417 108.800 -0.114 0.000 2.255 44 G HA2 0.122 4.104 3.960 0.037 0.000 0.196 44 G HA3 0.122 4.104 3.960 0.037 0.000 0.196 44 G C 0.795 175.553 174.900 -0.237 0.000 0.998 44 G CA -0.066 44.896 45.100 -0.230 0.000 0.656 44 G HN 2.026 nan 8.290 nan 0.000 0.490 45 G N 0.882 109.585 108.800 -0.162 0.000 2.574 45 G HA2 -0.338 3.644 3.960 0.037 0.000 0.286 45 G HA3 -0.338 3.644 3.960 0.037 0.000 0.286 45 G C 0.701 175.451 174.900 -0.249 0.000 1.212 45 G CA 0.846 45.820 45.100 -0.209 0.000 0.979 45 G HN 1.055 nan 8.290 nan 0.000 0.557 46 N N 1.566 120.115 118.700 -0.251 0.000 2.461 46 N HA 0.268 5.030 4.740 0.037 0.000 0.188 46 N C 1.869 177.221 175.510 -0.263 0.000 1.134 46 N CA 1.217 54.120 53.050 -0.245 0.000 0.878 46 N CB -0.018 38.497 38.487 0.047 0.000 0.972 46 N HN 0.906 nan 8.380 nan 0.000 0.456 47 A N -0.224 122.354 122.820 -0.403 0.000 2.278 47 A HA 0.008 4.350 4.320 0.037 0.000 0.212 47 A C 0.293 177.586 177.584 -0.484 0.000 1.213 47 A CA -0.413 51.146 52.037 -0.796 0.000 0.840 47 A CB -0.576 18.177 19.000 -0.412 0.000 0.866 47 A HN 0.292 nan 8.150 nan 0.000 0.489 48 Y N 2.186 122.306 120.300 -0.299 0.000 2.511 48 Y HA 0.333 4.906 4.550 0.039 0.000 0.332 48 Y C 0.587 176.340 175.900 -0.243 0.000 1.177 48 Y CA 0.140 58.107 58.100 -0.223 0.000 1.422 48 Y CB 0.506 38.848 38.460 -0.197 0.000 1.271 48 Y HN 0.254 nan 8.280 nan 0.000 0.550 49 S N 4.460 119.633 115.700 -0.878 0.000 2.634 49 S HA 0.722 5.214 4.470 0.037 0.000 0.296 49 S C -1.232 172.794 174.600 -0.956 0.000 1.104 49 S CA -0.985 56.778 58.200 -0.729 0.000 0.920 49 S CB 2.400 65.467 63.200 -0.220 0.000 1.111 49 S HN 0.785 nan 8.310 nan 0.000 0.493 50 E N -0.149 119.696 120.200 -0.591 0.000 2.335 50 E HA 0.570 4.942 4.350 0.037 0.000 0.280 50 E C -1.143 175.285 176.600 -0.288 0.000 0.918 50 E CA -0.876 55.270 56.400 -0.423 0.000 0.765 50 E CB 1.991 31.491 29.700 -0.334 0.000 1.218 50 E HN 1.036 nan 8.360 nan 0.000 0.425 51 A N 3.480 126.181 122.820 -0.199 0.000 2.450 51 A HA 0.177 4.519 4.320 0.037 0.000 0.255 51 A C 0.161 177.651 177.584 -0.157 0.000 1.096 51 A CA -0.177 51.763 52.037 -0.163 0.000 0.778 51 A CB 0.628 19.567 19.000 -0.102 0.000 1.031 51 A HN 0.563 nan 8.150 nan 0.000 0.494 52 E N 3.160 123.253 120.200 -0.179 0.000 2.360 52 E HA 0.128 4.500 4.350 0.037 0.000 0.269 52 E C -1.687 174.850 176.600 -0.105 0.000 1.022 52 E CA -1.665 54.647 56.400 -0.147 0.000 0.887 52 E CB 0.873 30.473 29.700 -0.166 0.000 0.990 52 E HN 0.370 nan 8.360 nan 0.000 0.426 53 P HA -0.128 nan 4.420 nan 0.000 0.215 53 P C 0.940 178.210 177.300 -0.050 0.000 1.157 53 P CA 1.436 64.503 63.100 -0.055 0.000 0.863 53 P CB 0.222 31.897 31.700 -0.043 0.000 0.787 54 Q N -0.992 118.777 119.800 -0.052 0.000 2.119 54 Q HA -0.098 4.264 4.340 0.037 0.000 0.201 54 Q C 1.941 177.913 176.000 -0.048 0.000 0.972 54 Q CA 2.110 57.887 55.803 -0.043 0.000 0.847 54 Q CB -0.655 28.059 28.738 -0.040 0.000 0.903 54 Q HN 0.405 nan 8.270 nan 0.000 0.433 55 T N -5.078 109.432 114.554 -0.074 0.000 3.018 55 T HA 0.318 4.690 4.350 0.037 0.000 0.246 55 T C 1.496 176.138 174.700 -0.097 0.000 1.026 55 T CA 0.557 62.601 62.100 -0.093 0.000 1.081 55 T CB 0.706 69.488 68.868 -0.145 0.000 0.970 55 T HN 0.393 nan 8.240 nan 0.000 0.475 56 G N 1.693 110.433 108.800 -0.100 0.000 2.176 56 G HA2 -0.203 3.779 3.960 0.037 0.000 0.253 56 G HA3 -0.203 3.779 3.960 0.037 0.000 0.253 56 G C 0.078 174.906 174.900 -0.120 0.000 0.979 56 G CA 0.051 45.113 45.100 -0.063 0.000 0.641 56 G HN 0.664 nan 8.290 nan 0.000 0.530 57 I N 1.799 122.163 120.570 -0.343 0.000 2.517 57 I HA 0.134 4.326 4.170 0.037 0.000 0.285 57 I C 1.050 176.980 176.117 -0.310 0.000 1.106 57 I CA -0.163 60.758 61.300 -0.632 0.000 1.402 57 I CB 0.946 38.482 38.000 -0.773 0.000 1.399 57 I HN 0.234 nan 8.210 nan 0.000 0.535 58 E N 6.632 126.752 120.200 -0.133 0.000 2.406 58 E HA 0.100 4.472 4.350 0.037 0.000 0.258 58 E C -1.234 175.118 176.600 -0.413 0.000 1.043 58 E CA -0.158 56.143 56.400 -0.165 0.000 0.929 58 E CB 0.711 30.391 29.700 -0.033 0.000 0.969 58 E HN 0.332 nan 8.360 nan 0.000 0.462 59 V N 5.771 125.325 119.914 -0.601 0.000 2.459 59 V HA 0.128 4.270 4.120 0.037 0.000 0.295 59 V C -0.500 175.075 176.094 -0.865 0.000 1.029 59 V CA -0.877 60.706 62.300 -1.194 0.000 0.874 59 V CB 1.478 32.798 31.823 -0.838 0.000 0.985 59 V HN 0.642 nan 8.190 nan 0.000 0.438 60 H N 3.919 122.258 119.070 -1.217 0.000 2.864 60 H HA 0.191 4.770 4.556 0.039 0.000 0.281 60 H C 0.921 175.913 175.328 -0.560 0.000 1.093 60 H CA -0.210 55.486 56.048 -0.586 0.000 1.453 60 H CB 0.708 30.354 29.762 -0.194 0.000 1.462 60 H HN 0.618 nan 8.280 nan 0.000 0.480 61 K N 2.931 123.088 120.400 -0.405 0.000 2.211 61 K HA -0.093 4.250 4.320 0.037 0.000 0.203 61 K C -0.250 175.816 176.600 -0.890 0.000 1.050 61 K CA 1.223 57.144 56.287 -0.611 0.000 0.945 61 K CB 0.317 32.460 32.500 -0.594 0.000 0.732 61 K HN 0.512 nan 8.250 nan 0.000 0.451 62 Y N -0.094 119.987 120.300 -0.365 0.000 2.672 62 Y HA 0.347 4.920 4.550 0.038 0.000 0.272 62 Y C 0.154 175.825 175.900 -0.381 0.000 1.055 62 Y CA -0.211 57.630 58.100 -0.431 0.000 1.151 62 Y CB 1.407 39.930 38.460 0.104 0.000 1.190 62 Y HN 0.185 nan 8.280 nan 0.000 0.574 63 G N 0.583 109.098 108.800 -0.475 0.000 2.619 63 G HA2 0.185 4.167 3.960 0.037 0.000 0.686 63 G HA3 0.185 4.167 3.960 0.037 0.000 0.686 63 G C -0.617 174.384 174.900 0.169 0.000 1.256 63 G CA -0.848 44.193 45.100 -0.099 0.000 0.826 63 G HN 0.562 nan 8.290 nan 0.000 0.619 64 A N 1.274 124.090 122.820 -0.007 0.000 2.488 64 A HA 0.571 4.913 4.320 0.037 0.000 0.249 64 A C 0.313 178.145 177.584 0.413 0.000 1.083 64 A CA 0.229 52.499 52.037 0.389 0.000 0.768 64 A CB 0.014 19.213 19.000 0.331 0.000 1.017 64 A HN 0.846 nan 8.150 nan 0.000 0.496 65 H N 3.716 123.089 119.070 0.505 0.000 2.685 65 H HA 0.275 4.853 4.556 0.036 0.000 0.307 65 H C -1.046 174.553 175.328 0.453 0.000 1.017 65 H CA -0.603 55.554 56.048 0.182 0.000 1.237 65 H CB 1.053 30.543 29.762 -0.454 0.000 1.409 65 H HN 0.380 nan 8.280 nan 0.000 0.488 66 L N 4.603 126.105 121.223 0.467 0.000 2.272 66 L HA 0.226 4.588 4.340 0.037 0.000 0.289 66 L C -0.002 177.158 176.870 0.483 0.000 1.032 66 L CA -0.584 54.551 54.840 0.492 0.000 0.810 66 L CB 0.354 42.621 42.059 0.347 0.000 1.205 66 L HN 0.423 nan 8.230 nan 0.000 0.422 67 F N 5.443 125.669 119.950 0.461 0.000 2.420 67 F HA 0.465 5.014 4.527 0.036 0.000 0.352 67 F C 0.362 176.224 175.800 0.103 0.000 1.108 67 F CA 0.044 58.234 58.000 0.317 0.000 1.162 67 F CB 0.227 39.551 39.000 0.541 0.000 1.118 67 F HN 0.609 nan 8.300 nan 0.000 0.510 68 H N 2.402 120.802 119.070 -1.117 0.000 3.079 68 H HA 0.529 5.107 4.556 0.036 0.000 0.356 68 H C -1.712 172.840 175.328 -1.293 0.000 1.221 68 H CA -0.929 54.536 56.048 -0.973 0.000 1.185 68 H CB 1.666 30.962 29.762 -0.778 0.000 1.882 68 H HN 0.604 nan 8.280 nan 0.000 0.543 69 T N 0.392 114.479 114.554 -0.779 0.000 2.830 69 T HA 0.334 4.706 4.350 0.037 0.000 0.322 69 T C -0.459 174.149 174.700 -0.154 0.000 1.501 69 T CA -0.260 61.529 62.100 -0.519 0.000 1.036 69 T CB 1.384 70.112 68.868 -0.234 0.000 1.379 69 T HN 0.593 nan 8.240 nan 0.000 0.493 70 S N 2.254 117.937 115.700 -0.028 0.000 2.593 70 S HA 0.264 4.756 4.470 0.037 0.000 0.236 70 S C 0.283 174.965 174.600 0.137 0.000 0.991 70 S CA -0.470 57.723 58.200 -0.012 0.000 0.963 70 S CB -0.091 63.081 63.200 -0.047 0.000 0.865 70 S HN 0.586 nan 8.310 nan 0.000 0.488 71 N N 2.248 121.071 118.700 0.205 0.000 2.462 71 N HA 0.189 4.951 4.740 0.037 0.000 0.242 71 N C 0.742 176.422 175.510 0.284 0.000 1.010 71 N CA -0.047 53.136 53.050 0.221 0.000 0.939 71 N CB 1.240 39.847 38.487 0.200 0.000 1.127 71 N HN -0.065 nan 8.380 nan 0.000 0.509 72 K N 3.718 124.284 120.400 0.277 0.000 2.147 72 K HA -0.091 4.251 4.320 0.037 0.000 0.205 72 K C 1.837 178.557 176.600 0.202 0.000 1.049 72 K CA 1.333 57.773 56.287 0.255 0.000 0.936 72 K CB -0.009 32.629 32.500 0.229 0.000 0.722 72 K HN 0.558 nan 8.250 nan 0.000 0.446 73 R N -0.270 120.339 120.500 0.181 0.000 2.066 73 R HA -0.079 4.283 4.340 0.037 0.000 0.232 73 R C 1.852 178.282 176.300 0.217 0.000 1.131 73 R CA 1.618 57.814 56.100 0.159 0.000 0.955 73 R CB -0.269 30.102 30.300 0.119 0.000 0.851 73 R HN 0.086 nan 8.270 nan 0.000 0.432 74 V N 0.394 120.466 119.914 0.263 0.000 2.343 74 V HA -0.264 3.878 4.120 0.037 0.000 0.247 74 V C 2.121 178.473 176.094 0.431 0.000 1.051 74 V CA 1.919 64.440 62.300 0.368 0.000 1.036 74 V CB -0.843 31.200 31.823 0.366 0.000 0.654 74 V HN 0.535 nan 8.190 nan 0.000 0.451 75 W N 1.101 122.463 121.300 0.104 0.000 2.335 75 W HA -0.229 4.452 4.660 0.035 0.000 0.311 75 W C 2.179 178.649 176.519 -0.081 0.000 1.213 75 W CA 1.929 59.231 57.345 -0.072 0.000 1.274 75 W CB -0.116 29.070 29.460 -0.457 0.000 1.148 75 W HN 0.332 nan 8.180 nan 0.000 0.498 76 D N -0.645 119.743 120.400 -0.020 0.000 2.117 76 D HA -0.215 4.447 4.640 0.037 0.000 0.197 76 D C 1.674 177.938 176.300 -0.060 0.000 0.987 76 D CA 1.499 55.429 54.000 -0.117 0.000 0.829 76 D CB -0.917 39.879 40.800 -0.006 0.000 0.961 76 D HN 0.197 nan 8.370 nan 0.000 0.460 77 Y N 1.632 121.919 120.300 -0.022 0.000 2.114 77 Y HA -0.222 4.351 4.550 0.038 0.000 0.284 77 Y C 2.240 178.200 175.900 0.100 0.000 1.143 77 Y CA 1.641 59.771 58.100 0.050 0.000 1.135 77 Y CB -0.644 37.908 38.460 0.154 0.000 0.980 77 Y HN -0.054 nan 8.280 nan 0.000 0.499 78 V N -0.793 119.132 119.914 0.018 0.000 2.594 78 V HA -0.208 3.934 4.120 0.037 0.000 0.253 78 V C 1.989 177.897 176.094 -0.310 0.000 1.069 78 V CA 2.096 64.379 62.300 -0.029 0.000 1.082 78 V CB -0.842 31.015 31.823 0.057 0.000 0.680 78 V HN 0.283 nan 8.190 nan 0.000 0.469 79 R N 0.044 120.295 120.500 -0.414 0.000 2.313 79 R HA 0.125 4.487 4.340 0.037 0.000 0.199 79 R C 2.270 178.262 176.300 -0.512 0.000 0.958 79 R CA 0.535 56.337 56.100 -0.497 0.000 1.047 79 R CB -0.268 29.677 30.300 -0.592 0.000 0.955 79 R HN 0.671 nan 8.270 nan 0.000 0.481 80 Q N -0.882 118.521 119.800 -0.661 0.000 2.297 80 Q HA -0.074 4.288 4.340 0.037 0.000 0.204 80 Q C 0.581 176.016 176.000 -0.942 0.000 0.962 80 Q CA 1.131 56.404 55.803 -0.883 0.000 0.879 80 Q CB 0.232 28.208 28.738 -1.270 0.000 0.947 80 Q HN 0.400 nan 8.270 nan 0.000 0.462 81 F N -1.280 118.474 119.950 -0.327 0.000 2.724 81 F HA 0.259 4.808 4.527 0.036 0.000 0.306 81 F C 0.729 176.309 175.800 -0.367 0.000 1.100 81 F CA -0.097 57.755 58.000 -0.246 0.000 1.255 81 F CB 1.312 40.284 39.000 -0.046 0.000 1.072 81 F HN -0.230 nan 8.300 nan 0.000 0.589 82 T N -0.582 113.686 114.554 -0.477 0.000 2.886 82 T HA 0.231 4.603 4.350 0.037 0.000 0.330 82 T C -1.730 172.557 174.700 -0.688 0.000 1.488 82 T CA -0.793 60.917 62.100 -0.651 0.000 1.054 82 T CB 1.227 69.454 68.868 -1.069 0.000 1.348 82 T HN -0.238 nan 8.240 nan 0.000 0.489 83 D N 1.425 121.495 120.400 -0.551 0.000 2.348 83 D HA 0.560 5.222 4.640 0.037 0.000 0.249 83 D C -0.540 175.381 176.300 -0.632 0.000 1.110 83 D CA 0.104 53.845 54.000 -0.431 0.000 0.967 83 D CB 0.562 41.226 40.800 -0.226 0.000 1.139 83 D HN 0.328 nan 8.370 nan 0.000 0.466 84 F N -0.347 119.505 119.950 -0.163 0.000 2.522 84 F HA 0.279 4.828 4.527 0.037 0.000 0.324 84 F C 1.147 177.012 175.800 0.109 0.000 1.077 84 F CA -0.684 57.316 58.000 -0.001 0.000 0.944 84 F CB 1.862 40.958 39.000 0.161 0.000 1.175 84 F HN -0.033 nan 8.300 nan 0.000 0.468 85 T N 0.504 115.265 114.554 0.346 0.000 2.816 85 T HA 0.082 4.454 4.350 0.037 0.000 0.282 85 T C 0.279 175.188 174.700 0.349 0.000 0.993 85 T CA -0.269 62.012 62.100 0.301 0.000 0.994 85 T CB 0.422 69.468 68.868 0.295 0.000 1.025 85 T HN 0.465 nan 8.240 nan 0.000 0.529 86 D N 0.759 121.327 120.400 0.280 0.000 2.370 86 D HA 0.080 4.742 4.640 0.037 0.000 0.230 86 D C -0.154 176.292 176.300 0.243 0.000 1.143 86 D CA -0.028 54.119 54.000 0.244 0.000 0.834 86 D CB -0.372 40.533 40.800 0.174 0.000 0.944 86 D HN 0.473 nan 8.370 nan 0.000 0.504 87 Y N 1.965 122.374 120.300 0.181 0.000 2.811 87 Y HA -0.051 4.520 4.550 0.035 0.000 0.334 87 Y C 0.239 176.248 175.900 0.182 0.000 1.247 87 Y CA 0.405 58.606 58.100 0.168 0.000 1.526 87 Y CB 0.375 38.936 38.460 0.168 0.000 1.284 87 Y HN -0.227 nan 8.280 nan 0.000 0.586 88 R N 4.903 125.071 120.500 -0.553 0.000 2.483 88 R HA 0.114 4.477 4.340 0.037 0.000 0.303 88 R C -1.507 174.460 176.300 -0.553 0.000 0.987 88 R CA -1.097 54.806 56.100 -0.328 0.000 0.881 88 R CB 0.910 31.123 30.300 -0.145 0.000 1.177 88 R HN 0.695 nan 8.270 nan 0.000 0.451 89 H N 2.747 121.619 119.070 -0.329 0.000 2.803 89 H HA 0.234 4.811 4.556 0.035 0.000 0.330 89 H C -0.464 174.769 175.328 -0.159 0.000 1.057 89 H CA 0.542 56.475 56.048 -0.191 0.000 1.458 89 H CB 0.527 30.422 29.762 0.221 0.000 1.470 89 H HN 0.330 nan 8.280 nan 0.000 0.560 90 R N 3.169 123.323 120.500 -0.577 0.000 2.686 90 R HA 0.539 4.901 4.340 0.037 0.000 0.283 90 R C -1.378 174.558 176.300 -0.607 0.000 0.978 90 R CA -1.035 54.778 56.100 -0.479 0.000 0.897 90 R CB 2.251 32.401 30.300 -0.249 0.000 1.192 90 R HN 0.336 nan 8.270 nan 0.000 0.457 91 V N 3.363 122.986 119.914 -0.486 0.000 2.680 91 V HA 0.569 4.711 4.120 0.037 0.000 0.309 91 V C -0.869 175.048 176.094 -0.294 0.000 1.052 91 V CA -0.685 61.423 62.300 -0.320 0.000 0.908 91 V CB 1.672 33.324 31.823 -0.285 0.000 1.001 91 V HN 0.521 nan 8.190 nan 0.000 0.431 92 F N 1.588 121.468 119.950 -0.118 0.000 2.556 92 F HA 0.837 5.387 4.527 0.039 0.000 0.327 92 F C 0.428 176.096 175.800 -0.220 0.000 1.059 92 F CA -0.652 57.294 58.000 -0.090 0.000 0.953 92 F CB 1.944 40.889 39.000 -0.091 0.000 1.227 92 F HN 0.547 nan 8.300 nan 0.000 0.478 93 A N 2.454 125.262 122.820 -0.019 0.000 2.331 93 A HA 0.755 5.097 4.320 0.037 0.000 0.320 93 A C -1.142 176.469 177.584 0.045 0.000 1.138 93 A CA -0.626 51.298 52.037 -0.187 0.000 0.790 93 A CB 1.114 19.895 19.000 -0.364 0.000 1.206 93 A HN 0.735 nan 8.150 nan 0.000 0.470 94 M N 2.678 122.188 119.600 -0.150 0.000 2.129 94 M HA 0.490 4.992 4.480 0.037 0.000 0.348 94 M C -0.920 175.405 176.300 0.043 0.000 1.116 94 M CA 0.049 55.261 55.300 -0.147 0.000 1.022 94 M CB 0.535 32.736 32.600 -0.664 0.000 1.599 94 M HN 0.815 nan 8.290 nan 0.000 0.449 95 H N 3.485 122.622 119.070 0.112 0.000 2.934 95 H HA 0.360 4.938 4.556 0.036 0.000 0.340 95 H C -0.397 175.001 175.328 0.116 0.000 1.008 95 H CA -0.244 55.818 56.048 0.024 0.000 1.317 95 H CB 0.649 30.262 29.762 -0.249 0.000 1.670 95 H HN 0.812 nan 8.280 nan 0.000 0.516 96 N N 3.606 122.044 118.700 -0.436 0.000 2.735 96 N HA -0.176 4.586 4.740 0.037 0.000 0.248 96 N C 0.928 176.363 175.510 -0.125 0.000 1.083 96 N CA 2.087 54.926 53.050 -0.352 0.000 0.703 96 N CB -1.145 37.002 38.487 -0.566 0.000 1.005 96 N HN 1.331 nan 8.380 nan 0.000 0.550 97 G N -1.780 106.983 108.800 -0.061 0.000 2.159 97 G HA2 -0.331 3.651 3.960 0.037 0.000 0.256 97 G HA3 -0.331 3.651 3.960 0.037 0.000 0.256 97 G C -0.209 174.664 174.900 -0.045 0.000 0.977 97 G CA 0.681 45.760 45.100 -0.035 0.000 0.652 97 G HN 0.794 nan 8.290 nan 0.000 0.531 98 Q N 0.156 119.941 119.800 -0.025 0.000 2.375 98 Q HA 0.787 5.149 4.340 0.037 0.000 0.271 98 Q C -0.138 175.790 176.000 -0.120 0.000 1.074 98 Q CA 0.176 55.914 55.803 -0.109 0.000 0.808 98 Q CB 1.726 30.369 28.738 -0.159 0.000 1.327 98 Q HN 1.155 nan 8.270 nan 0.000 0.441 99 A N 3.554 126.251 122.820 -0.206 0.000 2.309 99 A HA 0.667 5.009 4.320 0.037 0.000 0.298 99 A C -1.457 176.040 177.584 -0.145 0.000 1.165 99 A CA -0.226 51.752 52.037 -0.099 0.000 0.821 99 A CB 0.286 19.212 19.000 -0.123 0.000 1.102 99 A HN 0.705 nan 8.150 nan 0.000 0.500 100 Y N 0.688 121.121 120.300 0.221 0.000 2.446 100 Y HA 0.360 4.932 4.550 0.037 0.000 0.345 100 Y C 0.566 176.588 175.900 0.203 0.000 0.984 100 Y CA -0.445 57.780 58.100 0.209 0.000 1.058 100 Y CB 1.719 40.275 38.460 0.160 0.000 1.220 100 Y HN 0.748 nan 8.280 nan 0.000 0.455 101 Q N 2.221 122.169 119.800 0.246 0.000 2.386 101 Q HA 0.250 4.612 4.340 0.037 0.000 0.282 101 Q C -1.345 174.609 176.000 -0.077 0.000 1.050 101 Q CA 0.543 56.298 55.803 -0.081 0.000 0.918 101 Q CB 0.661 29.387 28.738 -0.021 0.000 1.266 101 Q HN 0.546 nan 8.270 nan 0.000 0.423 102 F N 2.298 121.983 119.950 -0.442 0.000 2.619 102 F HA 0.444 4.993 4.527 0.037 0.000 0.308 102 F C -2.457 173.148 175.800 -0.325 0.000 1.097 102 F CA -2.324 55.459 58.000 -0.362 0.000 0.953 102 F CB 1.754 40.570 39.000 -0.307 0.000 1.287 102 F HN 0.407 nan 8.300 nan 0.000 0.446 103 P HA 0.146 nan 4.420 nan 0.000 0.274 103 P C -0.543 176.146 177.300 -1.019 0.000 1.260 103 P CA -0.359 61.808 63.100 -1.555 0.000 0.793 103 P CB 0.635 31.699 31.700 -1.060 0.000 1.048 104 M N 0.250 119.244 119.600 -1.010 0.000 2.409 104 M HA 0.191 4.693 4.480 0.037 0.000 0.376 104 M C 0.944 176.933 176.300 -0.519 0.000 1.631 104 M CA 1.124 56.036 55.300 -0.646 0.000 0.987 104 M CB -1.132 31.141 32.600 -0.545 0.000 2.090 104 M HN 0.590 nan 8.290 nan 0.000 0.474 105 G N 2.124 110.677 108.800 -0.412 0.000 2.650 105 G HA2 0.458 4.440 3.960 0.037 0.000 0.310 105 G HA3 0.458 4.440 3.960 0.037 0.000 0.310 105 G C 0.168 174.893 174.900 -0.291 0.000 1.270 105 G CA -0.914 43.962 45.100 -0.372 0.000 0.810 105 G HN 0.633 nan 8.290 nan 0.000 0.493 106 L N 0.566 121.571 121.223 -0.364 0.000 2.127 106 L HA -0.018 4.344 4.340 0.037 0.000 0.211 106 L C 2.962 179.701 176.870 -0.218 0.000 1.089 106 L CA 1.790 56.355 54.840 -0.459 0.000 0.757 106 L CB -0.540 40.844 42.059 -1.124 0.000 0.899 106 L HN 0.695 nan 8.230 nan 0.000 0.434 107 G N 0.181 108.951 108.800 -0.050 0.000 2.414 107 G HA2 -0.267 3.715 3.960 0.037 0.000 0.215 107 G HA3 -0.267 3.715 3.960 0.037 0.000 0.215 107 G C 1.627 176.649 174.900 0.203 0.000 1.188 107 G CA 0.687 45.954 45.100 0.279 0.000 0.783 107 G HN 0.286 nan 8.290 nan 0.000 0.537 108 L N 0.494 121.753 121.223 0.059 0.000 2.017 108 L HA -0.072 4.290 4.340 0.037 0.000 0.208 108 L C 2.926 179.856 176.870 0.100 0.000 1.073 108 L CA 1.205 56.065 54.840 0.034 0.000 0.745 108 L CB -0.269 41.612 42.059 -0.296 0.000 0.894 108 L HN 0.104 nan 8.230 nan 0.000 0.432 109 V N 0.146 120.095 119.914 0.059 0.000 2.255 109 V HA -0.323 3.819 4.120 0.037 0.000 0.247 109 V C 2.817 179.173 176.094 0.437 0.000 1.051 109 V CA 2.048 64.472 62.300 0.208 0.000 1.018 109 V CB -0.867 30.991 31.823 0.060 0.000 0.641 109 V HN 0.787 nan 8.190 nan 0.000 0.445 110 S N -0.684 115.270 115.700 0.424 0.000 2.368 110 S HA -0.302 4.190 4.470 0.037 0.000 0.225 110 S C 1.928 176.789 174.600 0.436 0.000 1.030 110 S CA 1.682 60.193 58.200 0.518 0.000 0.999 110 S CB -0.522 62.983 63.200 0.509 0.000 0.844 110 S HN 0.667 nan 8.310 nan 0.000 0.459 111 Q N -0.326 119.714 119.800 0.400 0.000 2.050 111 Q HA -0.064 4.298 4.340 0.037 0.000 0.202 111 Q C 1.995 178.283 176.000 0.480 0.000 0.980 111 Q CA 1.687 57.725 55.803 0.393 0.000 0.840 111 Q CB -0.305 28.693 28.738 0.433 0.000 0.898 111 Q HN 0.652 nan 8.270 nan 0.000 0.424 112 F N -0.008 120.147 119.950 0.340 0.000 2.084 112 F HA -0.147 4.401 4.527 0.036 0.000 0.296 112 F C 1.423 177.211 175.800 -0.021 0.000 1.111 112 F CA 1.316 59.394 58.000 0.130 0.000 1.224 112 F CB -0.207 38.666 39.000 -0.212 0.000 0.991 112 F HN -0.034 nan 8.300 nan 0.000 0.471 113 F N 0.278 120.388 119.950 0.268 0.000 2.804 113 F HA 0.235 4.785 4.527 0.037 0.000 0.303 113 F C 1.825 177.744 175.800 0.198 0.000 1.154 113 F CA 0.514 58.628 58.000 0.189 0.000 1.401 113 F CB -0.455 38.761 39.000 0.361 0.000 1.106 113 F HN 0.175 nan 8.300 nan 0.000 0.568 114 G N 1.559 110.538 108.800 0.299 0.000 2.168 114 G HA2 -0.326 3.656 3.960 0.037 0.000 0.257 114 G HA3 -0.326 3.656 3.960 0.037 0.000 0.257 114 G C 0.020 175.022 174.900 0.170 0.000 0.997 114 G CA 0.700 45.918 45.100 0.196 0.000 0.708 114 G HN 0.562 nan 8.290 nan 0.000 0.520 115 K N -2.356 118.170 120.400 0.210 0.000 2.642 115 K HA 0.554 4.896 4.320 0.037 0.000 0.290 115 K C -0.710 175.937 176.600 0.078 0.000 1.006 115 K CA -1.373 54.960 56.287 0.077 0.000 0.869 115 K CB 0.870 33.316 32.500 -0.091 0.000 1.499 115 K HN 0.522 nan 8.250 nan 0.000 0.403 116 Y N 1.828 122.094 120.300 -0.058 0.000 2.402 116 Y HA 0.431 5.004 4.550 0.037 0.000 0.333 116 Y C -1.408 174.386 175.900 -0.177 0.000 1.076 116 Y CA -0.355 57.764 58.100 0.031 0.000 1.299 116 Y CB 0.424 38.935 38.460 0.086 0.000 1.197 116 Y HN 0.460 nan 8.280 nan 0.000 0.517 117 F N 3.951 123.584 119.950 -0.529 0.000 2.458 117 F HA 0.330 4.879 4.527 0.036 0.000 0.336 117 F C 0.744 175.987 175.800 -0.929 0.000 1.114 117 F CA -0.789 56.850 58.000 -0.603 0.000 0.987 117 F CB 1.464 40.313 39.000 -0.251 0.000 1.130 117 F HN 0.397 nan 8.300 nan 0.000 0.458 118 T N 4.531 118.738 114.554 -0.580 0.000 2.903 118 T HA 0.041 4.413 4.350 0.037 0.000 0.314 118 T C -1.439 173.195 174.700 -0.111 0.000 1.078 118 T CA -0.781 61.145 62.100 -0.290 0.000 1.114 118 T CB 0.920 69.713 68.868 -0.126 0.000 0.987 118 T HN 0.348 nan 8.240 nan 0.000 0.548 119 P HA -0.156 nan 4.420 nan 0.000 0.216 119 P C 1.347 178.584 177.300 -0.105 0.000 1.154 119 P CA 1.063 64.148 63.100 -0.025 0.000 0.865 119 P CB 0.255 31.961 31.700 0.010 0.000 0.789 120 E N -0.265 119.877 120.200 -0.097 0.000 2.046 120 E HA -0.170 4.202 4.350 0.037 0.000 0.190 120 E C 2.142 178.667 176.600 -0.126 0.000 0.982 120 E CA 1.403 57.724 56.400 -0.132 0.000 0.800 120 E CB -0.829 28.819 29.700 -0.086 0.000 0.756 120 E HN 0.210 nan 8.360 nan 0.000 0.449 121 Q N -0.259 119.501 119.800 -0.067 0.000 2.096 121 Q HA -0.149 4.213 4.340 0.037 0.000 0.204 121 Q C 2.140 178.130 176.000 -0.016 0.000 0.982 121 Q CA 1.733 57.537 55.803 0.001 0.000 0.850 121 Q CB -0.281 28.500 28.738 0.072 0.000 0.901 121 Q HN 0.375 nan 8.270 nan 0.000 0.422 122 A N 0.963 123.752 122.820 -0.053 0.000 1.902 122 A HA -0.203 4.139 4.320 0.037 0.000 0.217 122 A C 1.968 179.441 177.584 -0.184 0.000 1.181 122 A CA 1.320 53.280 52.037 -0.129 0.000 0.623 122 A CB -0.390 18.613 19.000 0.005 0.000 0.818 122 A HN 0.204 nan 8.150 nan 0.000 0.443 123 R N -0.593 119.654 120.500 -0.422 0.000 2.083 123 R HA -0.193 4.169 4.340 0.037 0.000 0.237 123 R C 2.523 178.637 176.300 -0.309 0.000 1.137 123 R CA 2.033 57.736 56.100 -0.662 0.000 0.951 123 R CB -0.349 29.538 30.300 -0.688 0.000 0.851 123 R HN 0.703 nan 8.270 nan 0.000 0.434 124 Q N 0.109 119.776 119.800 -0.221 0.000 2.124 124 Q HA -0.170 4.192 4.340 0.037 0.000 0.202 124 Q C 2.146 178.060 176.000 -0.143 0.000 0.977 124 Q CA 1.091 56.805 55.803 -0.149 0.000 0.850 124 Q CB -0.134 28.538 28.738 -0.109 0.000 0.901 124 Q HN 0.210 nan 8.270 nan 0.000 0.429 125 L N 0.541 121.652 121.223 -0.186 0.000 1.994 125 L HA -0.175 4.187 4.340 0.037 0.000 0.208 125 L C 1.945 178.690 176.870 -0.207 0.000 1.071 125 L CA 1.602 56.282 54.840 -0.265 0.000 0.745 125 L CB -0.402 41.335 42.059 -0.537 0.000 0.892 125 L HN 0.090 nan 8.230 nan 0.000 0.431 126 I N 0.383 120.869 120.570 -0.140 0.000 2.163 126 I HA -0.267 3.925 4.170 0.037 0.000 0.243 126 I C 2.647 178.737 176.117 -0.046 0.000 1.085 126 I CA 1.662 62.933 61.300 -0.048 0.000 1.347 126 I CB -1.080 36.958 38.000 0.063 0.000 1.044 126 I HN 0.353 nan 8.210 nan 0.000 0.408 127 A N -0.314 122.466 122.820 -0.066 0.000 1.940 127 A HA -0.267 4.075 4.320 0.037 0.000 0.219 127 A C 2.286 179.836 177.584 -0.056 0.000 1.176 127 A CA 2.071 54.072 52.037 -0.060 0.000 0.631 127 A CB -0.632 18.320 19.000 -0.080 0.000 0.814 127 A HN 0.451 nan 8.150 nan 0.000 0.446 128 E N 0.132 120.291 120.200 -0.069 0.000 2.047 128 E HA -0.184 4.188 4.350 0.037 0.000 0.191 128 E C 2.130 178.703 176.600 -0.046 0.000 0.987 128 E CA 1.819 58.183 56.400 -0.060 0.000 0.799 128 E CB -0.364 29.292 29.700 -0.073 0.000 0.752 128 E HN 0.708 nan 8.360 nan 0.000 0.449 129 Q N -0.391 119.381 119.800 -0.048 0.000 2.119 129 Q HA -0.030 4.332 4.340 0.037 0.000 0.201 129 Q C 2.173 178.171 176.000 -0.003 0.000 0.972 129 Q CA 1.226 57.021 55.803 -0.013 0.000 0.847 129 Q CB -0.159 28.585 28.738 0.010 0.000 0.903 129 Q HN 0.388 nan 8.270 nan 0.000 0.433 130 A N 1.190 124.002 122.820 -0.013 0.000 1.969 130 A HA -0.051 4.291 4.320 0.037 0.000 0.218 130 A C 2.298 179.867 177.584 -0.025 0.000 1.169 130 A CA 1.277 53.304 52.037 -0.018 0.000 0.635 130 A CB -0.620 18.369 19.000 -0.019 0.000 0.810 130 A HN 0.378 nan 8.150 nan 0.000 0.445 131 A N -0.218 122.586 122.820 -0.027 0.000 2.084 131 A HA -0.224 4.119 4.320 0.037 0.000 0.221 131 A C 1.898 179.468 177.584 -0.024 0.000 1.161 131 A CA 1.730 53.751 52.037 -0.027 0.000 0.653 131 A CB -0.559 18.424 19.000 -0.028 0.000 0.802 131 A HN 0.684 nan 8.150 nan 0.000 0.457 132 E N -0.708 119.481 120.200 -0.019 0.000 2.147 132 E HA -0.165 4.207 4.350 0.037 0.000 0.199 132 E C -0.190 176.395 176.600 -0.025 0.000 1.005 132 E CA 0.920 57.310 56.400 -0.016 0.000 0.810 132 E CB -0.065 29.631 29.700 -0.006 0.000 0.736 132 E HN 0.668 nan 8.360 nan 0.000 0.460 133 I N 1.372 121.921 120.570 -0.035 0.000 2.498 133 I HA 0.145 4.337 4.170 0.037 0.000 0.290 133 I C -0.899 175.192 176.117 -0.042 0.000 1.032 133 I CA -0.968 60.306 61.300 -0.043 0.000 1.073 133 I CB 1.945 39.908 38.000 -0.062 0.000 1.251 133 I HN -0.164 nan 8.210 nan 0.000 0.426 134 D N 4.114 124.491 120.400 -0.038 0.000 2.351 134 D HA 0.083 4.745 4.640 0.037 0.000 0.251 134 D C 1.067 177.343 176.300 -0.040 0.000 1.137 134 D CA 0.094 54.073 54.000 -0.035 0.000 0.879 134 D CB 1.735 42.517 40.800 -0.030 0.000 1.181 134 D HN 0.511 nan 8.370 nan 0.000 0.448 135 T N 1.627 116.157 114.554 -0.039 0.000 2.929 135 T HA -0.124 4.249 4.350 0.037 0.000 0.271 135 T C 1.760 176.437 174.700 -0.039 0.000 1.085 135 T CA 1.283 63.358 62.100 -0.042 0.000 1.125 135 T CB 0.186 69.031 68.868 -0.038 0.000 0.874 135 T HN 0.521 nan 8.240 nan 0.000 0.494 136 A N 0.869 123.669 122.820 -0.033 0.000 1.841 136 A HA 0.054 4.396 4.320 0.037 0.000 0.214 136 A C 1.247 178.813 177.584 -0.031 0.000 1.195 136 A CA 1.210 53.230 52.037 -0.029 0.000 0.611 136 A CB -0.239 18.746 19.000 -0.025 0.000 0.835 136 A HN 0.484 nan 8.150 nan 0.000 0.443 143 E N -0.442 119.555 120.200 -0.338 0.000 1.975 143 E HA 0.114 4.486 4.350 0.037 0.000 0.240 143 E C 0.119 176.602 176.600 -0.195 0.000 1.652 143 E CA -0.146 56.108 56.400 -0.244 0.000 0.996 143 E CB 0.354 29.918 29.700 -0.226 0.000 1.487 143 E HN -0.012 nan 8.360 nan 0.000 0.533 144 K N 0.884 121.197 120.400 -0.146 0.000 2.152 144 K HA -0.075 4.267 4.320 0.037 0.000 0.206 144 K C 1.770 178.294 176.600 -0.126 0.000 1.048 144 K CA 1.937 58.156 56.287 -0.115 0.000 0.933 144 K CB -0.218 32.231 32.500 -0.085 0.000 0.721 144 K HN 0.433 nan 8.250 nan 0.000 0.447 145 A N 1.160 123.878 122.820 -0.170 0.000 1.851 145 A HA -0.185 4.157 4.320 0.037 0.000 0.216 145 A C 2.068 179.566 177.584 -0.144 0.000 1.195 145 A CA 1.817 53.780 52.037 -0.124 0.000 0.622 145 A CB -0.755 18.207 19.000 -0.062 0.000 0.831 145 A HN 0.320 nan 8.150 nan 0.000 0.444 146 I N 0.856 121.240 120.570 -0.311 0.000 2.145 146 I HA -0.326 3.866 4.170 0.037 0.000 0.244 146 I C 2.803 178.862 176.117 -0.096 0.000 1.075 146 I CA 1.947 63.132 61.300 -0.192 0.000 1.332 146 I CB -0.455 37.393 38.000 -0.252 0.000 1.033 146 I HN 0.549 nan 8.210 nan 0.000 0.410 147 S N 0.553 116.189 115.700 -0.106 0.000 2.500 147 S HA -0.069 4.423 4.470 0.037 0.000 0.239 147 S C 1.741 176.311 174.600 -0.050 0.000 0.989 147 S CA 0.876 59.034 58.200 -0.070 0.000 0.951 147 S CB -0.370 62.787 63.200 -0.071 0.000 0.759 147 S HN 0.476 nan 8.310 nan 0.000 0.523 148 L N -0.039 121.156 121.223 -0.048 0.000 2.467 148 L HA 0.437 4.799 4.340 0.037 0.000 0.213 148 L C 2.019 178.877 176.870 -0.020 0.000 1.053 148 L CA 0.589 55.410 54.840 -0.033 0.000 0.847 148 L CB -0.005 42.033 42.059 -0.036 0.000 1.075 148 L HN 0.437 nan 8.230 nan 0.000 0.479 149 I N -4.047 116.517 120.570 -0.009 0.000 4.338 149 I HA 0.585 4.777 4.170 0.037 0.000 0.329 149 I C 0.660 176.800 176.117 0.039 0.000 1.378 149 I CA -0.163 61.141 61.300 0.007 0.000 1.170 149 I CB 0.766 38.766 38.000 -0.000 0.000 1.206 149 I HN 0.073 nan 8.210 nan 0.000 0.432 150 G N 2.365 111.186 108.800 0.035 0.000 2.699 150 G HA2 -0.233 3.749 3.960 0.037 0.000 0.686 150 G HA3 -0.233 3.749 3.960 0.037 0.000 0.686 150 G C 0.190 175.153 174.900 0.106 0.000 1.301 150 G CA 0.058 45.194 45.100 0.059 0.000 0.816 150 G HN 0.492 nan 8.290 nan 0.000 0.595 151 R N 0.963 121.529 120.500 0.110 0.000 2.075 151 R HA -0.005 4.357 4.340 0.037 0.000 0.232 151 R C -0.075 176.348 176.300 0.205 0.000 1.126 151 R CA 2.234 58.430 56.100 0.161 0.000 0.963 151 R CB -0.870 29.500 30.300 0.116 0.000 0.858 151 R HN 0.466 nan 8.270 nan 0.000 0.435 152 P HA -0.159 nan 4.420 nan 0.000 0.214 152 P C 1.137 178.480 177.300 0.071 0.000 1.163 152 P CA 1.327 64.581 63.100 0.257 0.000 0.883 152 P CB -0.048 31.946 31.700 0.491 0.000 0.788 153 L N -2.633 118.628 121.223 0.064 0.000 2.093 153 L HA -0.192 4.170 4.340 0.037 0.000 0.208 153 L C 2.629 179.473 176.870 -0.044 0.000 1.085 153 L CA 1.400 56.190 54.840 -0.084 0.000 0.755 153 L CB -0.953 41.097 42.059 -0.015 0.000 0.904 153 L HN -0.015 nan 8.230 nan 0.000 0.435 154 Y N 1.325 121.589 120.300 -0.059 0.000 2.114 154 Y HA -0.276 4.296 4.550 0.037 0.000 0.284 154 Y C 2.412 178.256 175.900 -0.094 0.000 1.143 154 Y CA 1.836 59.905 58.100 -0.052 0.000 1.135 154 Y CB -0.172 38.273 38.460 -0.025 0.000 0.980 154 Y HN 0.155 nan 8.280 nan 0.000 0.499 155 E N -0.313 119.727 120.200 -0.267 0.000 2.274 155 E HA -0.058 4.314 4.350 0.037 0.000 0.194 155 E C 2.118 178.457 176.600 -0.436 0.000 0.996 155 E CA 0.578 56.768 56.400 -0.351 0.000 0.840 155 E CB -0.108 29.564 29.700 -0.046 0.000 0.772 155 E HN 0.600 nan 8.360 nan 0.000 0.491 156 A N 0.095 122.540 122.820 -0.624 0.000 1.887 156 A HA 0.018 4.360 4.320 0.037 0.000 0.212 156 A C 1.445 178.183 177.584 -1.409 0.000 1.198 156 A CA 0.729 51.974 52.037 -1.321 0.000 0.628 156 A CB -0.115 17.735 19.000 -1.916 0.000 0.847 156 A HN 0.184 nan 8.150 nan 0.000 0.449 157 F N -1.915 117.668 119.950 -0.611 0.000 2.746 157 F HA 0.231 4.779 4.527 0.036 0.000 0.313 157 F C 1.542 177.192 175.800 -0.249 0.000 1.095 157 F CA 0.216 57.955 58.000 -0.435 0.000 1.224 157 F CB 1.004 39.778 39.000 -0.376 0.000 1.060 157 F HN 0.013 nan 8.300 nan 0.000 0.584 158 V N -0.976 118.859 119.914 -0.132 0.000 3.090 158 V HA 0.008 4.150 4.120 0.037 0.000 0.237 158 V C 2.091 178.087 176.094 -0.165 0.000 1.209 158 V CA 0.461 62.730 62.300 -0.052 0.000 1.209 158 V CB 0.109 31.967 31.823 0.059 0.000 0.971 158 V HN 0.062 nan 8.190 nan 0.000 0.477 159 K N 1.226 121.274 120.400 -0.587 0.000 1.978 159 K HA -0.165 4.177 4.320 0.037 0.000 0.214 159 K C 2.112 178.626 176.600 -0.144 0.000 1.049 159 K CA 2.135 58.119 56.287 -0.505 0.000 0.939 159 K CB -0.771 31.271 32.500 -0.764 0.000 0.721 159 K HN 0.427 nan 8.250 nan 0.000 0.441 160 G N -0.337 108.389 108.800 -0.123 0.000 2.440 160 G HA2 -0.295 3.687 3.960 0.037 0.000 0.218 160 G HA3 -0.295 3.687 3.960 0.037 0.000 0.218 160 G C 1.427 176.367 174.900 0.067 0.000 1.154 160 G CA 1.000 46.091 45.100 -0.016 0.000 0.767 160 G HN 0.441 nan 8.290 nan 0.000 0.552 161 Y N 1.712 121.986 120.300 -0.042 0.000 2.200 161 Y HA -0.082 4.490 4.550 0.036 0.000 0.290 161 Y C 3.162 179.107 175.900 0.076 0.000 1.137 161 Y CA 1.989 60.096 58.100 0.012 0.000 1.163 161 Y CB -0.209 38.252 38.460 0.002 0.000 0.988 161 Y HN 0.196 nan 8.280 nan 0.000 0.518 162 T N 0.014 114.678 114.554 0.184 0.000 2.821 162 T HA -0.153 4.220 4.350 0.037 0.000 0.267 162 T C 2.101 176.920 174.700 0.198 0.000 1.046 162 T CA 1.175 63.401 62.100 0.210 0.000 1.139 162 T CB -0.609 68.370 68.868 0.185 0.000 0.871 162 T HN 0.443 nan 8.240 nan 0.000 0.454 163 A N 1.801 124.690 122.820 0.115 0.000 1.930 163 A HA -0.096 4.246 4.320 0.037 0.000 0.217 163 A C 2.263 179.907 177.584 0.100 0.000 1.175 163 A CA 1.337 53.440 52.037 0.111 0.000 0.627 163 A CB -0.326 18.716 19.000 0.069 0.000 0.815 163 A HN 0.442 nan 8.150 nan 0.000 0.443 164 K N -0.559 119.859 120.400 0.031 0.000 2.007 164 K HA -0.132 4.210 4.320 0.037 0.000 0.206 164 K C 2.341 178.924 176.600 -0.027 0.000 1.047 164 K CA 1.459 57.738 56.287 -0.014 0.000 0.937 164 K CB -0.269 32.183 32.500 -0.079 0.000 0.718 164 K HN 0.578 nan 8.250 nan 0.000 0.438 165 Q N -0.287 119.457 119.800 -0.095 0.000 2.045 165 Q HA -0.200 4.162 4.340 0.037 0.000 0.206 165 Q C 1.743 177.666 176.000 -0.130 0.000 0.991 165 Q CA 1.898 57.615 55.803 -0.143 0.000 0.851 165 Q CB -0.157 28.476 28.738 -0.174 0.000 0.911 165 Q HN 0.435 nan 8.270 nan 0.000 0.418 166 W N -0.296 121.008 121.300 0.006 0.000 3.077 166 W HA 0.076 4.758 4.660 0.037 0.000 0.266 166 W C 0.379 176.948 176.519 0.083 0.000 1.300 166 W CA -0.145 57.228 57.345 0.047 0.000 1.586 166 W CB 0.587 30.070 29.460 0.039 0.000 1.103 166 W HN 0.081 nan 8.180 nan 0.000 0.652 167 Q N 0.141 120.091 119.800 0.249 0.000 2.480 167 Q HA -0.197 4.165 4.340 0.037 0.000 0.265 167 Q C 0.068 176.199 176.000 0.218 0.000 1.072 167 Q CA 1.839 57.766 55.803 0.206 0.000 1.018 167 Q CB -2.565 26.302 28.738 0.214 0.000 1.433 167 Q HN 0.424 nan 8.270 nan 0.000 0.513 168 T N -3.811 110.879 114.554 0.228 0.000 2.912 168 T HA 0.471 4.843 4.350 0.037 0.000 0.299 168 T C -0.489 174.287 174.700 0.126 0.000 1.052 168 T CA -0.798 61.408 62.100 0.176 0.000 0.996 168 T CB 2.437 71.421 68.868 0.194 0.000 1.070 168 T HN 0.014 nan 8.240 nan 0.000 0.465 169 D N 3.218 123.672 120.400 0.090 0.000 2.531 169 D HA 0.190 4.852 4.640 0.037 0.000 0.239 169 D C -1.286 175.047 176.300 0.056 0.000 1.144 169 D CA -1.403 52.639 54.000 0.070 0.000 0.869 169 D CB 1.093 41.928 40.800 0.057 0.000 1.160 169 D HN 0.247 nan 8.370 nan 0.000 0.484 170 P HA -0.143 nan 4.420 nan 0.000 0.220 170 P C 0.811 178.122 177.300 0.019 0.000 1.148 170 P CA 1.084 64.214 63.100 0.051 0.000 0.803 170 P CB 0.149 31.943 31.700 0.157 0.000 0.782 171 K N -0.298 120.122 120.400 0.034 0.000 2.362 171 K HA -0.171 4.171 4.320 0.037 0.000 0.202 171 K C 1.311 177.904 176.600 -0.011 0.000 1.045 171 K CA 1.165 57.455 56.287 0.005 0.000 0.936 171 K CB -0.189 32.322 32.500 0.017 0.000 0.747 171 K HN 0.305 nan 8.250 nan 0.000 0.467 172 E N -0.120 120.076 120.200 -0.008 0.000 2.501 172 E HA 0.166 4.538 4.350 0.037 0.000 0.201 172 E C -0.350 176.226 176.600 -0.039 0.000 1.016 172 E CA -0.213 56.182 56.400 -0.009 0.000 0.920 172 E CB 0.538 30.250 29.700 0.020 0.000 1.023 172 E HN 0.092 nan 8.360 nan 0.000 0.474 173 L N 1.378 122.546 121.223 -0.091 0.000 2.352 173 L HA 0.458 4.820 4.340 0.037 0.000 0.269 173 L C -2.212 174.560 176.870 -0.163 0.000 1.034 173 L CA -2.377 52.354 54.840 -0.182 0.000 0.806 173 L CB 0.835 42.690 42.059 -0.341 0.000 1.244 173 L HN -0.139 nan 8.230 nan 0.000 0.447 174 P HA 0.141 nan 4.420 nan 0.000 0.280 174 P C 0.005 177.227 177.300 -0.129 0.000 1.244 174 P CA -0.355 62.670 63.100 -0.125 0.000 0.784 174 P CB 1.185 32.823 31.700 -0.104 0.000 0.913 175 A N 3.545 126.308 122.820 -0.096 0.000 2.024 175 A HA -0.162 4.180 4.320 0.037 0.000 0.220 175 A C 2.046 179.584 177.584 -0.075 0.000 1.164 175 A CA 2.006 53.992 52.037 -0.086 0.000 0.643 175 A CB -1.456 17.502 19.000 -0.071 0.000 0.806 175 A HN 0.567 nan 8.150 nan 0.000 0.451 176 A N -0.078 122.702 122.820 -0.067 0.000 2.121 176 A HA -0.138 4.204 4.320 0.037 0.000 0.218 176 A C 1.736 179.288 177.584 -0.053 0.000 1.154 176 A CA 1.579 53.586 52.037 -0.050 0.000 0.679 176 A CB -0.644 18.334 19.000 -0.036 0.000 0.795 176 A HN 0.538 nan 8.150 nan 0.000 0.458 177 N N -0.371 118.275 118.700 -0.091 0.000 2.258 177 N HA -0.057 4.705 4.740 0.037 0.000 0.187 177 N C 0.157 175.635 175.510 -0.054 0.000 1.012 177 N CA 1.053 54.040 53.050 -0.105 0.000 0.870 177 N CB -0.184 38.158 38.487 -0.241 0.000 0.977 177 N HN 0.534 nan 8.380 nan 0.000 0.434 178 I N -0.566 119.974 120.570 -0.050 0.000 2.436 178 I HA 0.125 4.317 4.170 0.037 0.000 0.289 178 I C 0.701 176.803 176.117 -0.025 0.000 1.010 178 I CA -0.293 60.992 61.300 -0.026 0.000 1.098 178 I CB 2.115 40.099 38.000 -0.026 0.000 1.266 178 I HN 0.013 nan 8.210 nan 0.000 0.434 179 T N 2.323 116.868 114.554 -0.014 0.000 3.038 179 T HA 0.307 4.679 4.350 0.037 0.000 0.244 179 T C 0.748 175.435 174.700 -0.020 0.000 1.016 179 T CA -0.004 62.087 62.100 -0.016 0.000 1.098 179 T CB 0.237 69.101 68.868 -0.008 0.000 0.954 179 T HN 0.393 nan 8.240 nan 0.000 0.469 180 R N 0.191 120.678 120.500 -0.021 0.000 2.574 180 R HA 0.654 5.016 4.340 0.037 0.000 0.288 180 R C -1.981 174.295 176.300 -0.040 0.000 1.004 180 R CA -0.673 55.408 56.100 -0.031 0.000 0.895 180 R CB 2.065 32.346 30.300 -0.032 0.000 1.191 180 R HN 0.044 nan 8.270 nan 0.000 0.444 181 L N 4.706 125.899 121.223 -0.052 0.000 2.495 181 L HA 0.441 4.803 4.340 0.037 0.000 0.248 181 L C -2.340 174.465 176.870 -0.108 0.000 1.229 181 L CA -1.935 52.865 54.840 -0.067 0.000 0.942 181 L CB 1.006 43.042 42.059 -0.039 0.000 1.242 181 L HN 0.507 nan 8.230 nan 0.000 0.484 182 P HA 0.283 nan 4.420 nan 0.000 0.278 182 P C -0.774 176.345 177.300 -0.302 0.000 1.238 182 P CA -0.216 62.770 63.100 -0.190 0.000 0.794 182 P CB 1.926 33.517 31.700 -0.182 0.000 0.955 183 V N 3.917 123.586 119.914 -0.409 0.000 2.483 183 V HA 0.335 4.477 4.120 0.037 0.000 0.295 183 V C 0.895 176.456 176.094 -0.888 0.000 1.035 183 V CA -0.786 61.142 62.300 -0.619 0.000 0.896 183 V CB 1.262 32.724 31.823 -0.601 0.000 0.986 183 V HN 0.483 nan 8.190 nan 0.000 0.447 184 R N 3.204 123.291 120.500 -0.689 0.000 2.340 184 R HA 0.310 4.672 4.340 0.037 0.000 0.300 184 R C -0.915 175.006 176.300 -0.632 0.000 1.069 184 R CA -0.129 55.625 56.100 -0.576 0.000 0.984 184 R CB 0.580 30.651 30.300 -0.381 0.000 1.003 184 R HN 0.692 nan 8.270 nan 0.000 0.459 185 Y N 1.095 121.295 120.300 -0.166 0.000 2.867 185 Y HA 0.214 4.787 4.550 0.037 0.000 0.351 185 Y C 0.415 176.217 175.900 -0.163 0.000 1.046 185 Y CA -0.264 57.736 58.100 -0.167 0.000 1.520 185 Y CB 0.955 39.337 38.460 -0.130 0.000 1.337 185 Y HN 0.492 nan 8.280 nan 0.000 0.525 186 T N -1.406 113.069 114.554 -0.131 0.000 2.792 186 T HA 0.258 4.630 4.350 0.037 0.000 0.303 186 T C 0.070 174.663 174.700 -0.179 0.000 1.310 186 T CA -0.526 61.517 62.100 -0.095 0.000 1.007 186 T CB 0.777 69.624 68.868 -0.036 0.000 1.335 186 T HN 0.132 nan 8.240 nan 0.000 0.504 187 F N 0.628 120.580 119.950 0.003 0.000 2.780 187 F HA 0.170 4.719 4.527 0.037 0.000 0.299 187 F C 1.267 177.029 175.800 -0.063 0.000 1.146 187 F CA -0.246 57.745 58.000 -0.015 0.000 1.428 187 F CB 0.301 39.310 39.000 0.015 0.000 1.115 187 F HN 0.440 nan 8.300 nan 0.000 0.583 188 D N 1.695 122.129 120.400 0.058 0.000 2.479 188 D HA -0.129 4.533 4.640 0.037 0.000 0.257 188 D C 0.598 176.840 176.300 -0.097 0.000 1.230 188 D CA 0.393 54.378 54.000 -0.026 0.000 0.912 188 D CB 0.108 40.875 40.800 -0.056 0.000 1.130 188 D HN 0.244 nan 8.370 nan 0.000 0.515 189 N N 3.280 121.918 118.700 -0.104 0.000 2.282 189 N HA -0.016 4.746 4.740 0.037 0.000 0.240 189 N C 0.048 175.448 175.510 -0.185 0.000 1.182 189 N CA -0.525 52.417 53.050 -0.180 0.000 0.874 189 N CB 0.008 38.370 38.487 -0.209 0.000 1.126 189 N HN 0.278 nan 8.380 nan 0.000 0.516 190 R N 0.545 120.957 120.500 -0.146 0.000 2.421 190 R HA -0.029 4.333 4.340 0.037 0.000 0.305 190 R C 0.567 176.768 176.300 -0.165 0.000 1.039 190 R CA -0.292 55.732 56.100 -0.127 0.000 1.003 190 R CB 0.127 30.374 30.300 -0.088 0.000 0.959 190 R HN 0.150 nan 8.270 nan 0.000 0.427 191 Y N 4.887 124.991 120.300 -0.327 0.000 2.114 191 Y HA -0.081 4.492 4.550 0.038 0.000 0.284 191 Y C -0.184 175.406 175.900 -0.517 0.000 1.143 191 Y CA 1.656 59.458 58.100 -0.496 0.000 1.135 191 Y CB 0.171 38.216 38.460 -0.692 0.000 0.980 191 Y HN 0.511 nan 8.280 nan 0.000 0.499 192 F N -0.702 119.235 119.950 -0.021 0.000 2.399 192 F HA 0.250 4.799 4.527 0.036 0.000 0.328 192 F C 1.082 176.780 175.800 -0.170 0.000 1.084 192 F CA -0.270 57.625 58.000 -0.176 0.000 1.053 192 F CB 1.416 40.229 39.000 -0.312 0.000 1.209 192 F HN -0.186 nan 8.300 nan 0.000 0.502 193 S N -1.298 114.423 115.700 0.035 0.000 2.663 193 S HA 0.209 4.701 4.470 0.037 0.000 0.243 193 S C -0.405 174.165 174.600 -0.050 0.000 1.009 193 S CA -0.662 57.516 58.200 -0.036 0.000 0.988 193 S CB -0.400 62.762 63.200 -0.064 0.000 0.896 193 S HN 0.444 nan 8.310 nan 0.000 0.502 194 D N 2.132 122.505 120.400 -0.046 0.000 2.312 194 D HA 0.256 4.918 4.640 0.037 0.000 0.248 194 D C 0.864 177.023 176.300 -0.236 0.000 1.086 194 D CA -0.042 53.888 54.000 -0.117 0.000 0.948 194 D CB 1.597 42.341 40.800 -0.093 0.000 1.162 194 D HN 0.046 nan 8.370 nan 0.000 0.446 195 T N 0.434 114.755 114.554 -0.388 0.000 2.746 195 T HA -0.142 4.230 4.350 0.037 0.000 0.267 195 T C 0.377 174.545 174.700 -0.887 0.000 1.039 195 T CA 1.376 63.060 62.100 -0.694 0.000 1.142 195 T CB -0.157 68.102 68.868 -1.016 0.000 0.866 195 T HN 0.380 nan 8.240 nan 0.000 0.444 196 Y N 0.171 120.176 120.300 -0.493 0.000 2.446 196 Y HA 0.693 5.264 4.550 0.036 0.000 0.345 196 Y C 0.096 175.618 175.900 -0.629 0.000 0.984 196 Y CA -1.265 56.328 58.100 -0.846 0.000 1.058 196 Y CB 1.804 39.196 38.460 -1.780 0.000 1.220 196 Y HN -0.018 nan 8.280 nan 0.000 0.455 197 E N 0.939 120.959 120.200 -0.300 0.000 2.388 197 E HA 0.679 5.051 4.350 0.037 0.000 0.280 197 E C -1.076 175.650 176.600 0.210 0.000 1.019 197 E CA -0.673 55.717 56.400 -0.016 0.000 0.806 197 E CB 2.488 32.225 29.700 0.061 0.000 1.246 197 E HN 0.926 nan 8.360 nan 0.000 0.443 198 G N 1.170 110.222 108.800 0.421 0.000 2.337 198 G HA2 0.246 4.228 3.960 0.037 0.000 0.298 198 G HA3 0.246 4.228 3.960 0.037 0.000 0.298 198 G C -1.873 173.469 174.900 0.737 0.000 1.335 198 G CA -0.921 44.529 45.100 0.583 0.000 0.875 198 G HN 0.403 nan 8.290 nan 0.000 0.579 199 L N 1.566 123.159 121.223 0.616 0.000 2.331 199 L HA 0.531 4.893 4.340 0.037 0.000 0.275 199 L C -1.865 175.167 176.870 0.270 0.000 1.022 199 L CA -2.145 52.979 54.840 0.474 0.000 0.812 199 L CB 2.419 44.603 42.059 0.210 0.000 1.257 199 L HN 0.327 nan 8.230 nan 0.000 0.435 200 P HA 0.030 nan 4.420 nan 0.000 0.267 200 P C 0.320 177.511 177.300 -0.183 0.000 1.209 200 P CA -0.063 62.709 63.100 -0.545 0.000 0.763 200 P CB 0.813 32.181 31.700 -0.553 0.000 0.816 201 T N 1.187 115.607 114.554 -0.223 0.000 2.720 201 T HA -0.133 4.239 4.350 0.037 0.000 0.268 201 T C 0.763 175.380 174.700 -0.138 0.000 1.037 201 T CA 1.646 63.699 62.100 -0.078 0.000 1.144 201 T CB -0.422 68.383 68.868 -0.105 0.000 0.864 201 T HN 0.478 nan 8.240 nan 0.000 0.444 202 D N 0.794 121.088 120.400 -0.178 0.000 2.358 202 D HA 0.402 5.064 4.640 0.037 0.000 0.224 202 D C 1.068 177.284 176.300 -0.140 0.000 1.123 202 D CA 0.375 54.281 54.000 -0.158 0.000 0.833 202 D CB 0.024 40.748 40.800 -0.127 0.000 0.946 202 D HN 0.514 nan 8.370 nan 0.000 0.505 203 G N 0.149 108.865 108.800 -0.139 0.000 2.746 203 G HA2 -0.298 3.684 3.960 0.037 0.000 0.685 203 G HA3 -0.298 3.684 3.960 0.037 0.000 0.685 203 G C 0.205 175.069 174.900 -0.059 0.000 1.350 203 G CA -0.697 44.362 45.100 -0.068 0.000 0.837 203 G HN 0.150 nan 8.290 nan 0.000 0.564 204 Y N 0.148 120.495 120.300 0.077 0.000 2.220 204 Y HA -0.020 4.551 4.550 0.036 0.000 0.291 204 Y C 3.412 179.281 175.900 -0.052 0.000 1.129 204 Y CA 2.317 60.461 58.100 0.075 0.000 1.161 204 Y CB -0.282 38.129 38.460 -0.081 0.000 0.997 204 Y HN 0.643 nan 8.280 nan 0.000 0.522 205 T N -0.107 114.450 114.554 0.005 0.000 2.708 205 T HA -0.247 4.125 4.350 0.037 0.000 0.266 205 T C 2.222 176.912 174.700 -0.016 0.000 1.037 205 T CA 1.353 63.414 62.100 -0.066 0.000 1.146 205 T CB -0.639 68.111 68.868 -0.196 0.000 0.865 205 T HN 0.449 nan 8.240 nan 0.000 0.435 206 A N 1.061 123.878 122.820 -0.005 0.000 1.892 206 A HA -0.168 4.174 4.320 0.037 0.000 0.218 206 A C 2.075 179.713 177.584 0.090 0.000 1.188 206 A CA 1.900 53.945 52.037 0.014 0.000 0.631 206 A CB -1.130 17.858 19.000 -0.020 0.000 0.822 206 A HN 0.712 nan 8.150 nan 0.000 0.447 207 W N 0.715 121.950 121.300 -0.109 0.000 2.355 207 W HA -0.127 4.555 4.660 0.035 0.000 0.309 207 W C 1.765 178.225 176.519 -0.097 0.000 1.206 207 W CA 1.665 58.958 57.345 -0.086 0.000 1.284 207 W CB -1.028 28.374 29.460 -0.098 0.000 1.145 207 W HN 0.266 nan 8.180 nan 0.000 0.502 208 L N 0.820 121.987 121.223 -0.093 0.000 2.046 208 L HA -0.286 4.076 4.340 0.037 0.000 0.208 208 L C 2.931 179.696 176.870 -0.175 0.000 1.077 208 L CA 1.719 56.367 54.840 -0.319 0.000 0.747 208 L CB -1.123 40.689 42.059 -0.412 0.000 0.896 208 L HN 0.009 nan 8.230 nan 0.000 0.432 209 Q N -0.105 119.650 119.800 -0.074 0.000 2.061 209 Q HA -0.241 4.121 4.340 0.037 0.000 0.204 209 Q C 1.956 177.943 176.000 -0.022 0.000 0.984 209 Q CA 1.921 57.699 55.803 -0.041 0.000 0.846 209 Q CB -0.700 28.032 28.738 -0.009 0.000 0.902 209 Q HN 0.591 nan 8.270 nan 0.000 0.421 210 N N 0.312 119.030 118.700 0.031 0.000 2.205 210 N HA -0.093 4.669 4.740 0.037 0.000 0.186 210 N C 1.848 177.392 175.510 0.058 0.000 1.015 210 N CA 1.068 54.177 53.050 0.098 0.000 0.862 210 N CB -0.061 38.540 38.487 0.191 0.000 0.986 210 N HN 0.198 nan 8.380 nan 0.000 0.429 211 M N -0.494 118.995 119.600 -0.185 0.000 2.202 211 M HA -0.112 4.390 4.480 0.037 0.000 0.262 211 M C 1.666 177.826 176.300 -0.233 0.000 1.063 211 M CA 1.174 56.171 55.300 -0.506 0.000 1.097 211 M CB -0.091 32.147 32.600 -0.604 0.000 1.382 211 M HN 0.234 nan 8.290 nan 0.000 0.413 212 A N -0.736 121.999 122.820 -0.141 0.000 2.348 212 A HA 0.474 4.816 4.320 0.037 0.000 0.224 212 A C 2.095 179.655 177.584 -0.039 0.000 1.227 212 A CA 0.650 52.630 52.037 -0.095 0.000 0.885 212 A CB -0.348 18.590 19.000 -0.103 0.000 0.933 212 A HN 0.398 nan 8.150 nan 0.000 0.506 213 A N -0.014 122.803 122.820 -0.006 0.000 1.969 213 A HA -0.070 4.272 4.320 0.037 0.000 0.218 213 A C 1.163 178.770 177.584 0.039 0.000 1.169 213 A CA 0.767 52.818 52.037 0.023 0.000 0.635 213 A CB -0.429 18.596 19.000 0.043 0.000 0.810 213 A HN 0.547 nan 8.150 nan 0.000 0.445 214 D N -0.356 120.063 120.400 0.033 0.000 2.515 214 D HA -0.126 4.536 4.640 0.037 0.000 0.232 214 D C 1.057 177.361 176.300 0.007 0.000 1.157 214 D CA 0.673 54.687 54.000 0.024 0.000 0.871 214 D CB 0.229 41.015 40.800 -0.022 0.000 1.200 214 D HN 0.654 nan 8.370 nan 0.000 0.466 215 H N 3.424 122.506 119.070 0.020 0.000 2.529 215 H HA 0.007 4.585 4.556 0.037 0.000 0.277 215 H C 1.157 176.503 175.328 0.029 0.000 0.999 215 H CA 0.432 56.492 56.048 0.021 0.000 1.256 215 H CB 0.091 29.863 29.762 0.017 0.000 1.402 215 H HN 0.299 nan 8.280 nan 0.000 0.566 216 R N 0.617 120.811 120.500 -0.511 0.000 2.307 216 R HA 0.288 4.650 4.340 0.037 0.000 0.199 216 R C 0.287 176.532 176.300 -0.091 0.000 1.000 216 R CA 0.206 56.132 56.100 -0.291 0.000 1.023 216 R CB 0.194 30.310 30.300 -0.307 0.000 0.908 216 R HN 0.305 nan 8.270 nan 0.000 0.473 217 I N 1.288 121.816 120.570 -0.070 0.000 2.339 217 I HA 0.159 4.351 4.170 0.037 0.000 0.290 217 I C -0.166 175.947 176.117 -0.008 0.000 0.994 217 I CA -0.382 60.894 61.300 -0.041 0.000 1.191 217 I CB 1.503 39.466 38.000 -0.061 0.000 1.343 217 I HN -0.010 nan 8.210 nan 0.000 0.458 218 E N 5.821 126.022 120.200 0.002 0.000 2.183 218 E HA 0.540 4.912 4.350 0.037 0.000 0.271 218 E C -1.176 175.396 176.600 -0.046 0.000 0.919 218 E CA -0.807 55.599 56.400 0.010 0.000 0.781 218 E CB 3.042 32.793 29.700 0.085 0.000 1.140 218 E HN 0.245 nan 8.360 nan 0.000 0.402 219 V N 3.172 123.063 119.914 -0.039 0.000 2.417 219 V HA 0.379 4.521 4.120 0.037 0.000 0.291 219 V C -0.033 176.033 176.094 -0.048 0.000 1.024 219 V CA -0.709 61.554 62.300 -0.061 0.000 0.861 219 V CB 1.511 33.293 31.823 -0.068 0.000 0.985 219 V HN 0.545 nan 8.190 nan 0.000 0.436 220 R N 4.164 124.629 120.500 -0.058 0.000 2.288 220 R HA 0.637 4.999 4.340 0.037 0.000 0.326 220 R C -0.961 175.301 176.300 -0.062 0.000 0.959 220 R CA -0.503 55.570 56.100 -0.045 0.000 0.834 220 R CB 1.242 31.520 30.300 -0.036 0.000 1.157 220 R HN 0.633 nan 8.270 nan 0.000 0.470 221 L N 2.488 123.673 121.223 -0.064 0.000 2.439 221 L HA 0.258 4.620 4.340 0.037 0.000 0.259 221 L C 0.797 177.619 176.870 -0.080 0.000 1.129 221 L CA -0.657 54.130 54.840 -0.089 0.000 0.803 221 L CB 0.612 42.618 42.059 -0.088 0.000 1.161 221 L HN 0.750 nan 8.230 nan 0.000 0.462 222 N N -0.294 118.344 118.700 -0.103 0.000 2.693 222 N HA -0.157 4.605 4.740 0.037 0.000 0.249 222 N C -0.582 174.891 175.510 -0.061 0.000 1.119 222 N CA 1.082 54.082 53.050 -0.084 0.000 0.717 222 N CB -1.256 37.191 38.487 -0.066 0.000 1.071 222 N HN 0.673 nan 8.380 nan 0.000 0.555 223 T N 0.601 115.119 114.554 -0.060 0.000 2.892 223 T HA 0.132 4.504 4.350 0.037 0.000 0.311 223 T C -0.481 174.206 174.700 -0.023 0.000 1.033 223 T CA -0.641 61.435 62.100 -0.040 0.000 0.991 223 T CB 2.267 71.114 68.868 -0.035 0.000 0.981 223 T HN 0.007 nan 8.240 nan 0.000 0.457 224 D N 1.609 122.004 120.400 -0.009 0.000 2.264 224 D HA 0.050 4.712 4.640 0.037 0.000 0.250 224 D C 0.810 177.128 176.300 0.029 0.000 1.113 224 D CA -0.758 53.263 54.000 0.035 0.000 0.871 224 D CB 0.850 41.686 40.800 0.060 0.000 1.167 224 D HN 0.623 nan 8.370 nan 0.000 0.447 225 W N 4.433 125.606 121.300 -0.211 0.000 2.342 225 W HA -0.232 4.450 4.660 0.037 0.000 0.297 225 W C 0.721 176.973 176.519 -0.445 0.000 1.213 225 W CA 0.685 57.796 57.345 -0.390 0.000 1.251 225 W CB -0.145 28.995 29.460 -0.532 0.000 1.136 225 W HN 0.432 nan 8.180 nan 0.000 0.526 226 F N 1.321 121.170 119.950 -0.169 0.000 2.604 226 F HA -0.128 4.421 4.527 0.037 0.000 0.298 226 F C 1.883 177.498 175.800 -0.308 0.000 1.131 226 F CA 1.091 58.888 58.000 -0.339 0.000 1.457 226 F CB -0.682 38.184 39.000 -0.224 0.000 1.095 226 F HN -0.209 nan 8.300 nan 0.000 0.574 227 D N -0.315 120.014 120.400 -0.119 0.000 2.271 227 D HA -0.037 4.625 4.640 0.037 0.000 0.206 227 D C 2.250 178.423 176.300 -0.211 0.000 0.967 227 D CA 1.251 55.174 54.000 -0.129 0.000 0.867 227 D CB 0.107 40.865 40.800 -0.071 0.000 0.960 227 D HN 0.316 nan 8.370 nan 0.000 0.509 228 V N -1.118 118.602 119.914 -0.323 0.000 3.604 228 V HA 0.172 4.314 4.120 0.037 0.000 0.277 228 V C 2.116 177.866 176.094 -0.574 0.000 1.399 228 V CA -0.155 61.943 62.300 -0.338 0.000 1.034 228 V CB 0.061 31.755 31.823 -0.214 0.000 0.824 228 V HN -0.015 nan 8.190 nan 0.000 0.439 229 R N 2.305 122.214 120.500 -0.986 0.000 2.105 229 R HA -0.050 4.312 4.340 0.037 0.000 0.239 229 R C 2.090 177.967 176.300 -0.706 0.000 1.135 229 R CA 2.217 57.461 56.100 -1.427 0.000 0.967 229 R CB -1.258 27.840 30.300 -2.002 0.000 0.861 229 R HN 0.488 nan 8.270 nan 0.000 0.442 230 G N 1.592 110.109 108.800 -0.472 0.000 2.448 230 G HA2 -0.282 3.700 3.960 0.037 0.000 0.218 230 G HA3 -0.282 3.700 3.960 0.037 0.000 0.218 230 G C 1.539 176.324 174.900 -0.193 0.000 1.135 230 G CA 0.565 45.502 45.100 -0.271 0.000 0.784 230 G HN 0.668 nan 8.290 nan 0.000 0.543 231 Q N -0.448 119.230 119.800 -0.202 0.000 2.389 231 Q HA 0.238 4.601 4.340 0.037 0.000 0.204 231 Q C 2.002 177.956 176.000 -0.077 0.000 0.944 231 Q CA 0.489 56.222 55.803 -0.117 0.000 0.908 231 Q CB -0.116 28.564 28.738 -0.097 0.000 1.002 231 Q HN 0.468 nan 8.270 nan 0.000 0.493 232 L N -0.421 120.712 121.223 -0.149 0.000 2.362 232 L HA 0.159 4.521 4.340 0.037 0.000 0.204 232 L C 2.618 179.533 176.870 0.075 0.000 1.060 232 L CA -0.079 54.731 54.840 -0.051 0.000 0.827 232 L CB -0.037 41.867 42.059 -0.257 0.000 1.027 232 L HN 0.060 nan 8.230 nan 0.000 0.474 233 R N 0.506 120.971 120.500 -0.059 0.000 2.081 233 R HA -0.116 4.246 4.340 0.037 0.000 0.235 233 R C -0.376 176.023 176.300 0.165 0.000 1.131 233 R CA 1.315 57.500 56.100 0.141 0.000 0.960 233 R CB -1.756 28.579 30.300 0.058 0.000 0.856 233 R HN 0.273 nan 8.270 nan 0.000 0.436 234 P HA -0.144 nan 4.420 nan 0.000 0.217 234 P C 1.133 178.489 177.300 0.093 0.000 1.148 234 P CA 1.765 64.906 63.100 0.069 0.000 0.834 234 P CB -0.274 31.444 31.700 0.030 0.000 0.783 235 G N -2.062 106.814 108.800 0.126 0.000 2.712 235 G HA2 -0.025 3.957 3.960 0.037 0.000 0.212 235 G HA3 -0.025 3.957 3.960 0.037 0.000 0.212 235 G C 0.343 175.322 174.900 0.133 0.000 1.142 235 G CA 0.193 45.361 45.100 0.114 0.000 0.789 235 G HN 0.235 nan 8.290 nan 0.000 0.535 236 S N 0.936 116.768 115.700 0.220 0.000 2.235 236 S HA 0.293 4.786 4.470 0.037 0.000 0.152 236 S C -2.038 172.690 174.600 0.214 0.000 1.649 236 S CA -0.739 57.578 58.200 0.196 0.000 1.277 236 S CB 1.983 65.322 63.200 0.232 0.000 1.299 236 S HN 0.115 nan 8.310 nan 0.000 0.388 237 P HA 0.076 nan 4.420 nan 0.000 0.229 237 P C 1.061 178.447 177.300 0.144 0.000 1.160 237 P CA 0.550 63.739 63.100 0.147 0.000 0.777 237 P CB 0.142 31.901 31.700 0.099 0.000 0.814 238 A N -0.198 122.695 122.820 0.122 0.000 2.195 238 A HA 0.440 4.782 4.320 0.037 0.000 0.210 238 A C 1.390 179.058 177.584 0.140 0.000 1.165 238 A CA 0.212 52.320 52.037 0.120 0.000 0.806 238 A CB -0.806 18.245 19.000 0.084 0.000 0.847 238 A HN 0.220 nan 8.150 nan 0.000 0.482 239 A N 1.791 124.685 122.820 0.123 0.000 2.522 239 A HA 0.484 4.826 4.320 0.037 0.000 0.256 239 A C -2.301 175.372 177.584 0.148 0.000 1.086 239 A CA -0.871 51.211 52.037 0.075 0.000 0.763 239 A CB -0.441 18.483 19.000 -0.127 0.000 1.024 239 A HN 0.271 nan 8.150 nan 0.000 0.502 240 P HA 0.308 nan 4.420 nan 0.000 0.272 240 P C -0.729 176.619 177.300 0.079 0.000 1.240 240 P CA -0.254 62.885 63.100 0.064 0.000 0.791 240 P CB 0.644 32.338 31.700 -0.010 0.000 0.978 241 V N 1.818 121.744 119.914 0.021 0.000 2.444 241 V HA 0.201 4.343 4.120 0.037 0.000 0.294 241 V C -0.075 175.910 176.094 -0.182 0.000 1.022 241 V CA -0.666 61.584 62.300 -0.083 0.000 0.850 241 V CB 1.956 33.693 31.823 -0.143 0.000 0.992 241 V HN 0.190 nan 8.190 nan 0.000 0.426 242 V N 5.777 125.582 119.914 -0.181 0.000 2.334 242 V HA 0.267 4.410 4.120 0.037 0.000 0.267 242 V C -0.624 175.320 176.094 -0.249 0.000 1.040 242 V CA -0.530 61.679 62.300 -0.150 0.000 0.866 242 V CB 0.645 32.457 31.823 -0.019 0.000 1.019 242 V HN 0.770 nan 8.190 nan 0.000 0.468 243 Y N 4.578 124.578 120.300 -0.500 0.000 2.367 243 Y HA 0.425 4.997 4.550 0.037 0.000 0.342 243 Y C 1.231 176.905 175.900 -0.377 0.000 0.979 243 Y CA -0.317 57.441 58.100 -0.569 0.000 1.161 243 Y CB 1.702 39.648 38.460 -0.856 0.000 1.155 243 Y HN 0.681 nan 8.280 nan 0.000 0.503 244 T N 1.581 115.646 114.554 -0.814 0.000 3.129 244 T HA 0.403 4.775 4.350 0.037 0.000 0.267 244 T C 0.728 175.007 174.700 -0.702 0.000 1.018 244 T CA 0.078 61.804 62.100 -0.623 0.000 0.903 244 T CB -0.461 68.195 68.868 -0.352 0.000 1.067 244 T HN 0.720 nan 8.240 nan 0.000 0.549 245 G N 2.105 110.142 108.800 -1.271 0.000 2.563 245 G HA2 0.558 4.540 3.960 0.037 0.000 0.283 245 G HA3 0.558 4.540 3.960 0.037 0.000 0.283 245 G C -2.790 171.991 174.900 -0.198 0.000 1.309 245 G CA -1.778 42.928 45.100 -0.657 0.000 1.022 245 G HN 0.178 nan 8.290 nan 0.000 0.501 246 P HA 0.025 nan 4.420 nan 0.000 0.264 246 P C 1.111 178.620 177.300 0.349 0.000 1.193 246 P CA -0.175 63.030 63.100 0.174 0.000 0.763 246 P CB 0.861 32.608 31.700 0.078 0.000 0.810 247 L N 3.106 124.516 121.223 0.311 0.000 2.027 247 L HA -0.182 4.180 4.340 0.037 0.000 0.206 247 L C 1.706 178.516 176.870 -0.100 0.000 1.074 247 L CA 2.135 57.119 54.840 0.240 0.000 0.745 247 L CB -0.453 41.710 42.059 0.173 0.000 0.898 247 L HN 0.404 nan 8.230 nan 0.000 0.433 248 D N -0.818 119.408 120.400 -0.289 0.000 2.123 248 D HA -0.285 4.377 4.640 0.037 0.000 0.196 248 D C 2.171 178.120 176.300 -0.585 0.000 0.992 248 D CA 1.002 54.619 54.000 -0.640 0.000 0.833 248 D CB -0.667 40.121 40.800 -0.019 0.000 0.954 248 D HN 0.121 nan 8.370 nan 0.000 0.455 249 R N -0.235 119.948 120.500 -0.528 0.000 2.091 249 R HA -0.198 4.164 4.340 0.037 0.000 0.238 249 R C 2.255 178.149 176.300 -0.677 0.000 1.136 249 R CA 1.057 56.638 56.100 -0.864 0.000 0.959 249 R CB -1.180 28.889 30.300 -0.384 0.000 0.856 249 R HN 0.377 nan 8.270 nan 0.000 0.437 250 Y N -0.089 119.963 120.300 -0.412 0.000 2.193 250 Y HA -0.233 4.339 4.550 0.037 0.000 0.285 250 Y C 0.970 176.434 175.900 -0.727 0.000 1.166 250 Y CA 1.902 59.700 58.100 -0.505 0.000 1.181 250 Y CB -0.213 37.916 38.460 -0.552 0.000 0.976 250 Y HN -0.012 nan 8.280 nan 0.000 0.520 251 F N 0.803 120.648 119.950 -0.174 0.000 2.819 251 F HA 0.186 4.735 4.527 0.037 0.000 0.294 251 F C 0.340 176.022 175.800 -0.197 0.000 1.166 251 F CA -0.251 57.680 58.000 -0.114 0.000 1.374 251 F CB -0.115 38.922 39.000 0.061 0.000 0.956 251 F HN -0.014 nan 8.300 nan 0.000 0.509 252 D N -1.092 119.107 120.400 -0.336 0.000 3.077 252 D HA -0.318 4.344 4.640 0.037 0.000 0.217 252 D C -0.117 176.125 176.300 -0.096 0.000 1.162 252 D CA 1.124 54.939 54.000 -0.307 0.000 0.943 252 D CB -1.669 39.044 40.800 -0.145 0.000 1.122 252 D HN 0.549 nan 8.370 nan 0.000 0.413 253 Y N -3.531 116.807 120.300 0.063 0.000 4.490 253 Y HA -0.322 4.249 4.550 0.037 0.000 0.233 253 Y C 1.815 177.838 175.900 0.206 0.000 1.101 253 Y CA 0.858 59.049 58.100 0.152 0.000 2.010 253 Y CB -2.184 36.323 38.460 0.078 0.000 1.622 253 Y HN 0.285 nan 8.280 nan 0.000 0.675 254 A N 0.259 123.269 122.820 0.316 0.000 1.948 254 A HA -0.207 4.135 4.320 0.037 0.000 0.220 254 A C 1.940 179.619 177.584 0.158 0.000 1.177 254 A CA 2.067 54.230 52.037 0.210 0.000 0.636 254 A CB -0.195 18.911 19.000 0.177 0.000 0.815 254 A HN 0.462 nan 8.150 nan 0.000 0.449 255 E N -0.780 119.527 120.200 0.178 0.000 2.463 255 E HA 0.364 4.736 4.350 0.037 0.000 0.193 255 E C 0.823 177.422 176.600 -0.001 0.000 1.041 255 E CA 0.652 57.015 56.400 -0.061 0.000 0.879 255 E CB -0.281 29.135 29.700 -0.473 0.000 0.997 255 E HN 0.782 nan 8.360 nan 0.000 0.478 256 G N 1.612 110.517 108.800 0.174 0.000 2.570 256 G HA2 -0.168 3.814 3.960 0.037 0.000 0.686 256 G HA3 -0.168 3.814 3.960 0.037 0.000 0.686 256 G C -0.955 174.119 174.900 0.290 0.000 1.257 256 G CA -1.066 44.127 45.100 0.155 0.000 0.846 256 G HN 0.113 nan 8.290 nan 0.000 0.627 257 R N -0.163 120.456 120.500 0.198 0.000 2.312 257 R HA 0.532 4.894 4.340 0.037 0.000 0.311 257 R C 0.471 176.879 176.300 0.180 0.000 1.004 257 R CA -0.758 55.477 56.100 0.225 0.000 0.902 257 R CB 1.195 31.520 30.300 0.042 0.000 1.073 257 R HN 0.448 nan 8.270 nan 0.000 0.457 258 L N 2.101 123.444 121.223 0.199 0.000 2.455 258 L HA 0.107 4.469 4.340 0.037 0.000 0.272 258 L C 1.167 178.114 176.870 0.129 0.000 1.174 258 L CA 0.098 54.931 54.840 -0.011 0.000 0.869 258 L CB 0.432 42.307 42.059 -0.306 0.000 1.130 258 L HN 0.755 nan 8.230 nan 0.000 0.474 259 G N 2.523 111.355 108.800 0.054 0.000 2.390 259 G HA2 0.347 4.330 3.960 0.037 0.000 0.270 259 G HA3 0.347 4.330 3.960 0.037 0.000 0.270 259 G C -1.467 173.467 174.900 0.056 0.000 1.211 259 G CA -0.233 44.918 45.100 0.085 0.000 0.842 259 G HN 0.554 nan 8.290 nan 0.000 0.519 260 W N 0.193 121.513 121.300 0.034 0.000 3.031 260 W HA 0.619 5.300 4.660 0.037 0.000 0.337 260 W C 0.071 176.547 176.519 -0.071 0.000 1.187 260 W CA -0.978 56.391 57.345 0.040 0.000 1.166 260 W CB 2.081 31.579 29.460 0.062 0.000 1.437 260 W HN 0.397 nan 8.180 nan 0.000 0.551 261 R N 0.836 121.477 120.500 0.235 0.000 2.460 261 R HA 0.699 5.061 4.340 0.037 0.000 0.303 261 R C -0.156 176.293 176.300 0.247 0.000 0.968 261 R CA -0.526 55.648 56.100 0.122 0.000 0.889 261 R CB 1.580 31.867 30.300 -0.021 0.000 1.123 261 R HN 0.391 nan 8.270 nan 0.000 0.455 262 T N 0.666 115.353 114.554 0.221 0.000 2.937 262 T HA 0.617 4.989 4.350 0.037 0.000 0.283 262 T C -0.113 174.672 174.700 0.141 0.000 1.012 262 T CA -0.942 61.369 62.100 0.351 0.000 0.997 262 T CB 1.041 70.067 68.868 0.265 0.000 1.136 262 T HN 0.174 nan 8.240 nan 0.000 0.551 263 L N 0.748 121.953 121.223 -0.031 0.000 2.401 263 L HA 0.553 4.915 4.340 0.037 0.000 0.266 263 L C -1.072 175.531 176.870 -0.446 0.000 0.991 263 L CA -1.089 53.518 54.840 -0.388 0.000 0.818 263 L CB 2.243 43.832 42.059 -0.783 0.000 1.321 263 L HN 0.650 nan 8.230 nan 0.000 0.413 264 D N 1.679 121.821 120.400 -0.431 0.000 2.342 264 D HA 0.599 5.261 4.640 0.037 0.000 0.243 264 D C -1.123 174.909 176.300 -0.448 0.000 1.019 264 D CA -0.062 53.741 54.000 -0.328 0.000 0.864 264 D CB 2.491 43.216 40.800 -0.125 0.000 1.315 264 D HN 0.080 nan 8.370 nan 0.000 0.468 265 F N 0.235 120.281 119.950 0.160 0.000 2.540 265 F HA 0.309 4.858 4.527 0.037 0.000 0.317 265 F C 0.594 176.476 175.800 0.136 0.000 1.104 265 F CA -0.836 57.275 58.000 0.184 0.000 0.913 265 F CB 1.926 40.998 39.000 0.119 0.000 1.170 265 F HN -0.035 nan 8.300 nan 0.000 0.450 266 E N 2.591 122.996 120.200 0.342 0.000 2.149 266 E HA 0.368 4.740 4.350 0.037 0.000 0.255 266 E C -1.138 175.541 176.600 0.131 0.000 0.888 266 E CA -0.603 55.910 56.400 0.189 0.000 0.742 266 E CB 2.027 31.833 29.700 0.178 0.000 1.164 266 E HN 0.302 nan 8.360 nan 0.000 0.422 267 V N 3.397 123.366 119.914 0.091 0.000 2.455 267 V HA 0.117 4.259 4.120 0.037 0.000 0.273 267 V C 0.263 176.353 176.094 -0.007 0.000 1.045 267 V CA 0.102 62.427 62.300 0.042 0.000 0.976 267 V CB 0.907 32.733 31.823 0.004 0.000 0.993 267 V HN 0.653 nan 8.190 nan 0.000 0.475 268 E N 3.756 123.931 120.200 -0.042 0.000 2.238 268 E HA 0.602 4.974 4.350 0.037 0.000 0.267 268 E C -1.625 174.928 176.600 -0.078 0.000 0.887 268 E CA -0.659 55.699 56.400 -0.070 0.000 0.769 268 E CB 2.311 31.945 29.700 -0.110 0.000 1.187 268 E HN 0.443 nan 8.360 nan 0.000 0.416 269 V N 5.532 125.409 119.914 -0.062 0.000 2.370 269 V HA 0.351 4.493 4.120 0.037 0.000 0.279 269 V C -0.190 175.877 176.094 -0.046 0.000 1.029 269 V CA -0.531 61.736 62.300 -0.055 0.000 0.870 269 V CB 0.952 32.747 31.823 -0.047 0.000 0.984 269 V HN 0.586 nan 8.190 nan 0.000 0.451 270 L N 7.199 128.399 121.223 -0.038 0.000 2.329 270 L HA 0.516 4.878 4.340 0.037 0.000 0.279 270 L C -1.886 174.993 176.870 0.014 0.000 1.014 270 L CA -1.717 53.117 54.840 -0.010 0.000 0.814 270 L CB 2.521 44.581 42.059 0.001 0.000 1.257 270 L HN 0.410 nan 8.230 nan 0.000 0.424 271 P HA 0.112 nan 4.420 nan 0.000 0.254 271 P C -0.685 176.639 177.300 0.040 0.000 1.631 271 P CA 0.362 63.477 63.100 0.025 0.000 0.861 271 P CB -0.529 31.184 31.700 0.022 0.000 1.663 272 I N -6.111 114.491 120.570 0.054 0.000 2.865 272 I HA 0.664 4.856 4.170 0.037 0.000 0.302 272 I C 1.137 177.297 176.117 0.073 0.000 1.140 272 I CA -1.263 60.079 61.300 0.069 0.000 1.021 272 I CB 1.547 39.606 38.000 0.099 0.000 1.233 272 I HN -0.261 nan 8.210 nan 0.000 0.427 273 G N 1.196 110.038 108.800 0.071 0.000 2.403 273 G HA2 -0.050 3.932 3.960 0.037 0.000 0.216 273 G HA3 -0.050 3.932 3.960 0.037 0.000 0.216 273 G C 0.013 174.970 174.900 0.094 0.000 1.154 273 G CA 0.864 46.006 45.100 0.070 0.000 0.784 273 G HN 0.710 nan 8.290 nan 0.000 0.538 274 D N -2.174 118.303 120.400 0.128 0.000 2.763 274 D HA 0.248 4.910 4.640 0.037 0.000 0.235 274 D C -0.237 176.189 176.300 0.210 0.000 1.334 274 D CA -0.850 53.261 54.000 0.186 0.000 0.950 274 D CB 1.441 42.346 40.800 0.176 0.000 1.433 274 D HN -0.041 nan 8.370 nan 0.000 0.580 275 F N 3.204 123.219 119.950 0.109 0.000 2.317 275 F HA 0.022 4.567 4.527 0.031 0.000 0.293 275 F C 1.772 177.615 175.800 0.071 0.000 1.085 275 F CA 1.213 59.260 58.000 0.078 0.000 1.390 275 F CB 0.604 39.646 39.000 0.070 0.000 1.077 275 F HN 0.477 nan 8.300 nan 0.000 0.517 276 Q N -1.432 118.395 119.800 0.044 0.000 2.040 276 Q HA 0.289 4.651 4.340 0.037 0.000 0.212 276 Q C 1.119 177.031 176.000 -0.146 0.000 0.766 276 Q CA 0.523 56.240 55.803 -0.143 0.000 0.967 276 Q CB 0.802 29.490 28.738 -0.083 0.000 1.202 276 Q HN 0.296 nan 8.270 nan 0.000 0.446 277 G N 1.147 109.896 108.800 -0.084 0.000 2.189 277 G HA2 -0.325 3.657 3.960 0.037 0.000 0.267 277 G HA3 -0.325 3.657 3.960 0.037 0.000 0.267 277 G C 0.253 174.796 174.900 -0.594 0.000 0.975 277 G CA 0.961 45.911 45.100 -0.249 0.000 0.644 277 G HN 0.697 nan 8.290 nan 0.000 0.537 278 T N -3.562 110.606 114.554 -0.643 0.000 2.816 278 T HA 0.802 5.174 4.350 0.037 0.000 0.299 278 T C 1.216 175.798 174.700 -0.196 0.000 1.230 278 T CA 0.203 62.009 62.100 -0.490 0.000 1.007 278 T CB 1.378 70.146 68.868 -0.167 0.000 1.289 278 T HN 1.243 nan 8.240 nan 0.000 0.508 279 A N 0.502 123.341 122.820 0.032 0.000 1.858 279 A HA 0.388 4.730 4.320 0.037 0.000 0.216 279 A C 0.811 178.520 177.584 0.209 0.000 1.190 279 A CA 1.211 53.345 52.037 0.161 0.000 0.617 279 A CB -0.485 18.403 19.000 -0.187 0.000 0.827 279 A HN 0.781 nan 8.150 nan 0.000 0.443 280 V N -0.661 119.338 119.914 0.142 0.000 2.638 280 V HA 0.528 4.670 4.120 0.037 0.000 0.306 280 V C -0.874 175.261 176.094 0.068 0.000 1.052 280 V CA -0.345 62.030 62.300 0.126 0.000 0.885 280 V CB 1.515 33.459 31.823 0.202 0.000 0.999 280 V HN 0.473 nan 8.190 nan 0.000 0.424 281 M N 4.849 124.487 119.600 0.064 0.000 2.078 281 M HA 0.568 5.070 4.480 0.037 0.000 0.320 281 M C -0.527 175.823 176.300 0.084 0.000 0.969 281 M CA -0.486 54.850 55.300 0.059 0.000 0.929 281 M CB 0.997 33.662 32.600 0.109 0.000 1.504 281 M HN 0.606 nan 8.290 nan 0.000 0.419 282 N N 3.618 122.278 118.700 -0.068 0.000 2.513 282 N HA 0.137 4.899 4.740 0.037 0.000 0.268 282 N C -1.616 173.866 175.510 -0.046 0.000 1.180 282 N CA 0.392 53.407 53.050 -0.059 0.000 0.948 282 N CB 0.219 38.397 38.487 -0.516 0.000 1.083 282 N HN 0.508 nan 8.380 nan 0.000 0.455 283 Y N 1.194 121.565 120.300 0.118 0.000 2.402 283 Y HA 0.303 4.874 4.550 0.035 0.000 0.332 283 Y C 1.187 177.177 175.900 0.149 0.000 0.960 283 Y CA -0.659 57.500 58.100 0.098 0.000 1.228 283 Y CB 0.638 39.136 38.460 0.062 0.000 1.120 283 Y HN 0.477 nan 8.280 nan 0.000 0.491 284 N N 1.269 120.052 118.700 0.139 0.000 2.463 284 N HA -0.045 4.717 4.740 0.037 0.000 0.181 284 N C -0.724 174.847 175.510 0.102 0.000 1.078 284 N CA 0.495 53.614 53.050 0.116 0.000 0.902 284 N CB 0.362 38.803 38.487 -0.077 0.000 0.970 284 N HN 0.593 nan 8.380 nan 0.000 0.451 285 D N 0.745 121.210 120.400 0.109 0.000 2.256 285 D HA 0.128 4.790 4.640 0.037 0.000 0.250 285 D C 1.307 177.623 176.300 0.027 0.000 1.093 285 D CA -0.317 53.722 54.000 0.066 0.000 0.882 285 D CB 1.937 42.773 40.800 0.060 0.000 1.185 285 D HN -0.114 nan 8.370 nan 0.000 0.437 286 L N 1.477 122.706 121.223 0.010 0.000 2.201 286 L HA -0.163 4.199 4.340 0.037 0.000 0.212 286 L C 0.926 177.786 176.870 -0.016 0.000 1.105 286 L CA 1.116 55.956 54.840 -0.001 0.000 0.775 286 L CB 0.044 42.106 42.059 0.005 0.000 0.913 286 L HN 0.391 nan 8.230 nan 0.000 0.440 287 D N -1.445 118.945 120.400 -0.017 0.000 2.336 287 D HA -0.007 4.655 4.640 0.037 0.000 0.229 287 D C 0.214 176.475 176.300 -0.065 0.000 1.061 287 D CA 0.165 54.150 54.000 -0.025 0.000 0.875 287 D CB -0.112 40.682 40.800 -0.010 0.000 0.904 287 D HN -0.018 nan 8.370 nan 0.000 0.525 288 V N 1.875 121.714 119.914 -0.126 0.000 2.409 288 V HA 0.234 4.376 4.120 0.037 0.000 0.291 288 V C -1.403 174.455 176.094 -0.394 0.000 1.020 288 V CA -1.450 60.655 62.300 -0.325 0.000 0.848 288 V CB 2.314 33.931 31.823 -0.343 0.000 0.990 288 V HN -0.075 nan 8.190 nan 0.000 0.430 289 P HA -0.057 nan 4.420 nan 0.000 0.220 289 P C 0.166 177.369 177.300 -0.162 0.000 1.152 289 P CA 0.866 63.900 63.100 -0.111 0.000 0.812 289 P CB 0.052 31.843 31.700 0.151 0.000 0.792 290 Y N -0.682 119.421 120.300 -0.329 0.000 2.301 290 Y HA 0.406 4.980 4.550 0.039 0.000 0.328 290 Y C 1.868 177.620 175.900 -0.248 0.000 1.242 290 Y CA -0.443 57.294 58.100 -0.605 0.000 1.323 290 Y CB -0.768 37.129 38.460 -0.939 0.000 1.266 290 Y HN -0.240 nan 8.280 nan 0.000 0.527 291 T N -0.896 113.628 114.554 -0.049 0.000 2.978 291 T HA 0.274 4.646 4.350 0.037 0.000 0.262 291 T C 0.314 175.193 174.700 0.299 0.000 1.063 291 T CA 0.154 62.275 62.100 0.034 0.000 1.140 291 T CB -0.114 68.648 68.868 -0.177 0.000 0.886 291 T HN 0.716 nan 8.240 nan 0.000 0.470 292 R N -0.146 120.484 120.500 0.218 0.000 2.643 292 R HA 0.674 5.037 4.340 0.037 0.000 0.269 292 R C -1.638 174.656 176.300 -0.011 0.000 1.037 292 R CA -0.802 55.397 56.100 0.165 0.000 0.894 292 R CB 1.863 32.179 30.300 0.026 0.000 1.238 292 R HN 0.149 nan 8.270 nan 0.000 0.459 293 I N 2.770 123.339 120.570 -0.001 0.000 2.406 293 I HA 0.323 4.515 4.170 0.037 0.000 0.290 293 I C -0.204 175.785 176.117 -0.213 0.000 0.999 293 I CA -0.870 60.364 61.300 -0.110 0.000 1.124 293 I CB 1.353 39.391 38.000 0.062 0.000 1.289 293 I HN 0.393 nan 8.210 nan 0.000 0.441 294 H N 5.408 124.486 119.070 0.012 0.000 2.489 294 H HA 0.327 4.904 4.556 0.035 0.000 0.322 294 H C -0.769 174.412 175.328 -0.246 0.000 1.091 294 H CA -0.432 55.531 56.048 -0.143 0.000 1.291 294 H CB 1.919 31.395 29.762 -0.477 0.000 1.436 294 H HN 0.557 nan 8.280 nan 0.000 0.480 295 E N 3.229 123.468 120.200 0.066 0.000 2.186 295 E HA 0.149 4.521 4.350 0.037 0.000 0.255 295 E C -0.237 176.491 176.600 0.214 0.000 0.881 295 E CA -0.452 56.030 56.400 0.137 0.000 0.752 295 E CB 0.437 30.353 29.700 0.360 0.000 1.176 295 E HN 0.476 nan 8.360 nan 0.000 0.421 296 F N 3.356 123.383 119.950 0.128 0.000 2.407 296 F HA -0.051 4.495 4.527 0.032 0.000 0.299 296 F C 2.411 178.294 175.800 0.138 0.000 1.097 296 F CA 0.717 58.647 58.000 -0.115 0.000 1.422 296 F CB 0.076 38.830 39.000 -0.410 0.000 1.067 296 F HN 0.517 nan 8.300 nan 0.000 0.539 297 R N -0.116 120.519 120.500 0.226 0.000 2.127 297 R HA -0.180 4.182 4.340 0.037 0.000 0.238 297 R C 1.115 177.587 176.300 0.287 0.000 1.134 297 R CA 2.077 58.315 56.100 0.229 0.000 0.975 297 R CB -1.220 29.081 30.300 0.002 0.000 0.865 297 R HN 0.305 nan 8.270 nan 0.000 0.447 298 H N -1.010 118.326 119.070 0.445 0.000 2.551 298 H HA 0.100 4.683 4.556 0.045 0.000 0.266 298 H C 0.712 176.241 175.328 0.334 0.000 0.977 298 H CA 0.694 56.956 56.048 0.355 0.000 1.163 298 H CB 0.153 30.075 29.762 0.266 0.000 1.381 298 H HN 0.155 nan 8.280 nan 0.000 0.581 299 F N -0.749 119.301 119.950 0.167 0.000 2.367 299 F HA 0.024 4.571 4.527 0.033 0.000 0.298 299 F C 0.484 176.071 175.800 -0.355 0.000 1.094 299 F CA 0.864 58.746 58.000 -0.197 0.000 1.409 299 F CB 0.054 38.986 39.000 -0.114 0.000 1.064 299 F HN 0.198 nan 8.300 nan 0.000 0.528 300 H N -1.377 117.906 119.070 0.355 0.000 2.379 300 H HA 0.235 4.811 4.556 0.034 0.000 0.229 300 H C -1.956 173.428 175.328 0.093 0.000 1.423 300 H CA -1.493 54.669 56.048 0.190 0.000 1.375 300 H CB 0.463 30.288 29.762 0.106 0.000 1.592 300 H HN -0.138 nan 8.280 nan 0.000 0.507 301 P HA -0.214 nan 4.420 nan 0.000 0.218 301 P C 1.716 179.067 177.300 0.085 0.000 1.148 301 P CA 1.042 64.240 63.100 0.164 0.000 0.822 301 P CB 0.477 32.296 31.700 0.198 0.000 0.784 302 E N 0.528 120.782 120.200 0.090 0.000 2.274 302 E HA -0.114 4.258 4.350 0.037 0.000 0.194 302 E C 0.653 177.228 176.600 -0.042 0.000 0.996 302 E CA 0.657 57.085 56.400 0.046 0.000 0.840 302 E CB -0.380 29.371 29.700 0.084 0.000 0.772 302 E HN 0.248 nan 8.360 nan 0.000 0.491 303 R N 0.661 121.070 120.500 -0.152 0.000 2.649 303 R HA 0.161 4.523 4.340 0.037 0.000 0.270 303 R C -0.456 175.668 176.300 -0.293 0.000 1.105 303 R CA -0.240 55.657 56.100 -0.338 0.000 1.193 303 R CB 0.221 30.060 30.300 -0.769 0.000 1.120 303 R HN -0.046 nan 8.270 nan 0.000 0.561 304 D N 1.190 121.453 120.400 -0.228 0.000 2.494 304 D HA 0.125 4.787 4.640 0.037 0.000 0.217 304 D C -1.096 175.208 176.300 0.007 0.000 1.153 304 D CA 0.094 54.044 54.000 -0.082 0.000 0.954 304 D CB -0.167 40.614 40.800 -0.032 0.000 1.034 304 D HN 0.266 nan 8.370 nan 0.000 0.518 305 Y N 2.439 122.753 120.300 0.023 0.000 2.387 305 Y HA 0.373 4.932 4.550 0.015 0.000 0.330 305 Y C -1.301 174.607 175.900 0.014 0.000 1.133 305 Y CA -2.566 55.543 58.100 0.016 0.000 1.152 305 Y CB 1.186 39.659 38.460 0.022 0.000 1.215 305 Y HN 0.264 nan 8.280 nan 0.000 0.466 306 P HA -0.009 nan 4.420 nan 0.000 0.268 306 P C 0.100 177.447 177.300 0.079 0.000 1.205 306 P CA -0.067 63.087 63.100 0.091 0.000 0.771 306 P CB 0.987 32.717 31.700 0.050 0.000 0.858 307 T N -2.925 111.668 114.554 0.064 0.000 3.186 307 T HA 0.056 4.428 4.350 0.037 0.000 0.257 307 T C 0.574 175.301 174.700 0.046 0.000 1.029 307 T CA -0.166 61.968 62.100 0.058 0.000 0.916 307 T CB -0.467 68.435 68.868 0.058 0.000 1.041 307 T HN 0.439 nan 8.240 nan 0.000 0.562 308 D N 0.143 120.565 120.400 0.038 0.000 2.433 308 D HA 0.205 4.867 4.640 0.037 0.000 0.211 308 D C 0.264 176.581 176.300 0.028 0.000 1.114 308 D CA -0.254 53.765 54.000 0.032 0.000 0.837 308 D CB 0.456 41.271 40.800 0.026 0.000 0.984 308 D HN 0.304 nan 8.370 nan 0.000 0.505 309 K N -0.881 119.533 120.400 0.023 0.000 2.546 309 K HA 0.533 4.875 4.320 0.037 0.000 0.264 309 K C -1.530 175.070 176.600 -0.000 0.000 0.937 309 K CA -0.564 55.729 56.287 0.010 0.000 0.833 309 K CB 2.751 35.247 32.500 -0.007 0.000 1.378 309 K HN -0.101 nan 8.250 nan 0.000 0.432 310 T N 0.401 114.953 114.554 -0.003 0.000 2.894 310 T HA 0.486 4.858 4.350 0.037 0.000 0.309 310 T C -1.729 172.953 174.700 -0.031 0.000 1.208 310 T CA -0.551 61.541 62.100 -0.012 0.000 1.016 310 T CB 1.423 70.321 68.868 0.049 0.000 1.192 310 T HN 0.168 nan 8.240 nan 0.000 0.491 311 V N 5.345 125.238 119.914 -0.034 0.000 2.384 311 V HA 0.618 4.760 4.120 0.037 0.000 0.287 311 V C 0.254 176.373 176.094 0.042 0.000 1.020 311 V CA -0.770 61.521 62.300 -0.015 0.000 0.850 311 V CB 0.824 32.630 31.823 -0.027 0.000 0.987 311 V HN 0.801 nan 8.190 nan 0.000 0.436 312 I N 2.037 122.586 120.570 -0.036 0.000 2.750 312 I HA 0.785 4.977 4.170 0.037 0.000 0.308 312 I C -0.613 175.511 176.117 0.012 0.000 1.016 312 I CA -0.956 60.301 61.300 -0.072 0.000 1.098 312 I CB 2.212 39.993 38.000 -0.365 0.000 1.279 312 I HN 0.650 nan 8.210 nan 0.000 0.454 313 M N 4.066 123.704 119.600 0.063 0.000 2.204 313 M HA 0.491 4.993 4.480 0.037 0.000 0.293 313 M C -1.149 175.208 176.300 0.095 0.000 0.994 313 M CA -0.523 54.880 55.300 0.171 0.000 0.925 313 M CB 1.751 34.603 32.600 0.421 0.000 1.577 313 M HN 0.668 nan 8.290 nan 0.000 0.439 314 R N 2.893 123.393 120.500 0.001 0.000 2.298 314 R HA 0.206 4.568 4.340 0.037 0.000 0.310 314 R C -0.507 175.837 176.300 0.072 0.000 1.068 314 R CA -0.167 55.826 56.100 -0.178 0.000 0.957 314 R CB 0.915 30.979 30.300 -0.392 0.000 1.003 314 R HN 0.594 nan 8.270 nan 0.000 0.454 315 E N 3.360 123.566 120.200 0.012 0.000 2.166 315 E HA 0.205 4.577 4.350 0.037 0.000 0.275 315 E C -1.379 175.144 176.600 -0.128 0.000 0.941 315 E CA -0.639 55.842 56.400 0.134 0.000 0.784 315 E CB 0.796 30.714 29.700 0.363 0.000 1.115 315 E HN 0.392 nan 8.360 nan 0.000 0.399 316 Y N 1.436 121.690 120.300 -0.077 0.000 2.409 316 Y HA 0.348 4.920 4.550 0.036 0.000 0.343 316 Y C -0.112 175.726 175.900 -0.103 0.000 0.973 316 Y CA -0.886 57.187 58.100 -0.044 0.000 1.064 316 Y CB 2.409 40.854 38.460 -0.024 0.000 1.207 316 Y HN 0.357 nan 8.280 nan 0.000 0.452 317 S N 4.060 119.805 115.700 0.075 0.000 2.525 317 S HA 0.805 5.297 4.470 0.037 0.000 0.290 317 S C -0.372 174.276 174.600 0.080 0.000 1.152 317 S CA -0.997 57.225 58.200 0.036 0.000 1.072 317 S CB 1.155 64.347 63.200 -0.014 0.000 1.027 317 S HN 0.745 nan 8.310 nan 0.000 0.500 318 R N 0.482 121.036 120.500 0.089 0.000 2.810 318 R HA 0.491 4.853 4.340 0.037 0.000 0.266 318 R C -1.379 175.029 176.300 0.179 0.000 1.061 318 R CA -0.971 55.213 56.100 0.141 0.000 0.943 318 R CB 0.363 30.748 30.300 0.142 0.000 1.237 318 R HN 0.434 nan 8.270 nan 0.000 0.459 319 F N 1.897 121.893 119.950 0.076 0.000 2.557 319 F HA 0.262 4.811 4.527 0.036 0.000 0.384 319 F C 0.207 176.062 175.800 0.092 0.000 1.057 319 F CA 0.176 58.231 58.000 0.091 0.000 1.169 319 F CB 0.494 39.543 39.000 0.082 0.000 1.070 319 F HN 0.670 nan 8.300 nan 0.000 0.554 320 A N 6.953 129.828 122.820 0.093 0.000 2.444 320 A HA 0.212 4.554 4.320 0.037 0.000 0.273 320 A C 0.201 177.914 177.584 0.215 0.000 1.136 320 A CA -0.622 51.496 52.037 0.136 0.000 0.799 320 A CB -0.201 18.857 19.000 0.097 0.000 1.081 320 A HN 0.728 nan 8.150 nan 0.000 0.509 321 E N 2.045 122.397 120.200 0.252 0.000 2.371 321 E HA 0.120 4.492 4.350 0.037 0.000 0.257 321 E C -0.697 175.968 176.600 0.108 0.000 1.134 321 E CA -0.600 55.933 56.400 0.221 0.000 0.919 321 E CB 0.446 30.236 29.700 0.150 0.000 1.025 321 E HN 0.613 nan 8.360 nan 0.000 0.438 322 D N 1.857 122.295 120.400 0.064 0.000 2.533 322 D HA -0.057 4.605 4.640 0.037 0.000 0.236 322 D C 0.948 177.248 176.300 0.001 0.000 1.137 322 D CA 0.962 54.954 54.000 -0.013 0.000 0.867 322 D CB 0.473 41.232 40.800 -0.068 0.000 1.170 322 D HN 0.629 nan 8.370 nan 0.000 0.474 323 D N 0.642 121.037 120.400 -0.009 0.000 1.817 323 D HA -0.163 4.499 4.640 0.037 0.000 0.232 323 D C -0.664 175.636 176.300 0.000 0.000 1.089 323 D CA 0.182 54.183 54.000 0.001 0.000 1.366 323 D CB -0.858 39.948 40.800 0.011 0.000 1.434 323 D HN 0.386 nan 8.370 nan 0.000 0.699 324 D N 1.618 122.026 120.400 0.012 0.000 2.362 324 D HA 0.248 4.910 4.640 0.037 0.000 0.242 324 D C 0.310 176.571 176.300 -0.066 0.000 1.132 324 D CA 0.269 54.279 54.000 0.015 0.000 0.907 324 D CB 0.911 41.748 40.800 0.063 0.000 1.195 324 D HN 0.200 nan 8.370 nan 0.000 0.429 325 E N 1.869 122.014 120.200 -0.091 0.000 2.324 325 E HA 0.143 4.515 4.350 0.037 0.000 0.271 325 E C -2.309 173.966 176.600 -0.542 0.000 1.028 325 E CA -1.406 54.800 56.400 -0.323 0.000 0.890 325 E CB 0.628 30.137 29.700 -0.319 0.000 1.004 325 E HN 0.055 nan 8.360 nan 0.000 0.431 326 P HA 0.052 nan 4.420 nan 0.000 0.281 326 P C -0.795 175.991 177.300 -0.856 0.000 1.252 326 P CA 0.296 62.905 63.100 -0.818 0.000 0.778 326 P CB 0.531 31.218 31.700 -1.688 0.000 0.895 327 Y N 1.719 121.999 120.300 -0.034 0.000 2.697 327 Y HA 0.228 4.800 4.550 0.037 0.000 0.268 327 Y C 0.566 176.482 175.900 0.026 0.000 1.092 327 Y CA 0.423 58.442 58.100 -0.136 0.000 1.304 327 Y CB 0.059 38.272 38.460 -0.412 0.000 1.446 327 Y HN 0.203 nan 8.280 nan 0.000 0.491 328 Y N 0.896 121.554 120.300 0.596 0.000 2.409 328 Y HA 0.482 5.053 4.550 0.036 0.000 0.343 328 Y C -2.635 173.227 175.900 -0.063 0.000 0.973 328 Y CA -3.401 54.851 58.100 0.253 0.000 1.064 328 Y CB 0.966 39.412 38.460 -0.022 0.000 1.207 328 Y HN -0.195 nan 8.280 nan 0.000 0.452 329 P HA 0.128 nan 4.420 nan 0.000 0.268 329 P C 0.451 177.561 177.300 -0.315 0.000 1.204 329 P CA 0.259 62.842 63.100 -0.861 0.000 0.768 329 P CB 0.925 31.794 31.700 -1.385 0.000 0.842 330 I N 1.556 122.040 120.570 -0.143 0.000 2.439 330 I HA -0.183 4.010 4.170 0.037 0.000 0.251 330 I C 0.799 177.057 176.117 0.236 0.000 1.139 330 I CA 0.808 62.185 61.300 0.128 0.000 1.438 330 I CB -0.547 37.543 38.000 0.149 0.000 1.085 330 I HN 0.458 nan 8.210 nan 0.000 0.427 331 N N 1.067 119.846 118.700 0.133 0.000 2.741 331 N HA -0.159 4.603 4.740 0.037 0.000 0.250 331 N C 0.469 176.059 175.510 0.134 0.000 1.115 331 N CA 0.958 54.086 53.050 0.131 0.000 0.724 331 N CB -1.162 37.340 38.487 0.025 0.000 1.090 331 N HN 0.583 nan 8.380 nan 0.000 0.558 332 T N -3.428 111.207 114.554 0.136 0.000 2.680 332 T HA 0.028 4.400 4.350 0.037 0.000 0.314 332 T C 1.267 176.010 174.700 0.071 0.000 1.045 332 T CA 0.569 62.722 62.100 0.088 0.000 1.025 332 T CB 0.843 69.760 68.868 0.083 0.000 1.000 332 T HN 0.317 nan 8.240 nan 0.000 0.535 333 E N 0.332 120.558 120.200 0.044 0.000 2.118 333 E HA -0.146 4.226 4.350 0.037 0.000 0.195 333 E C 2.258 178.876 176.600 0.030 0.000 0.992 333 E CA 1.183 57.602 56.400 0.032 0.000 0.804 333 E CB -0.645 29.066 29.700 0.018 0.000 0.741 333 E HN 0.799 nan 8.360 nan 0.000 0.458 334 A N 0.670 123.509 122.820 0.032 0.000 2.016 334 A HA -0.130 4.212 4.320 0.037 0.000 0.217 334 A C 1.766 179.358 177.584 0.013 0.000 1.162 334 A CA 1.220 53.268 52.037 0.018 0.000 0.662 334 A CB -0.163 18.850 19.000 0.022 0.000 0.812 334 A HN 0.251 nan 8.150 nan 0.000 0.450 335 D N -0.103 120.322 120.400 0.042 0.000 2.117 335 D HA -0.115 4.547 4.640 0.037 0.000 0.198 335 D C 2.114 178.435 176.300 0.035 0.000 0.982 335 D CA 0.987 55.008 54.000 0.035 0.000 0.828 335 D CB -0.215 40.674 40.800 0.148 0.000 0.967 335 D HN 0.408 nan 8.370 nan 0.000 0.464 336 R N 0.756 121.306 120.500 0.082 0.000 2.120 336 R HA -0.046 4.316 4.340 0.037 0.000 0.234 336 R C 2.313 178.623 176.300 0.017 0.000 1.123 336 R CA 0.968 57.113 56.100 0.075 0.000 0.975 336 R CB -0.163 30.183 30.300 0.076 0.000 0.866 336 R HN 0.068 nan 8.270 nan 0.000 0.446 337 A N 1.433 124.248 122.820 -0.009 0.000 1.877 337 A HA -0.140 4.202 4.320 0.037 0.000 0.216 337 A C 2.145 179.674 177.584 -0.093 0.000 1.186 337 A CA 0.944 52.955 52.037 -0.044 0.000 0.620 337 A CB -0.573 18.402 19.000 -0.042 0.000 0.822 337 A HN 0.229 nan 8.150 nan 0.000 0.443 338 L N -0.888 120.270 121.223 -0.108 0.000 2.012 338 L HA -0.186 4.176 4.340 0.037 0.000 0.210 338 L C 2.595 179.355 176.870 -0.183 0.000 1.073 338 L CA 1.972 56.691 54.840 -0.201 0.000 0.748 338 L CB -0.398 41.576 42.059 -0.141 0.000 0.891 338 L HN 0.529 nan 8.230 nan 0.000 0.431 339 L N 0.200 121.380 121.223 -0.073 0.000 2.042 339 L HA -0.179 4.183 4.340 0.037 0.000 0.210 339 L C 2.608 179.481 176.870 0.004 0.000 1.076 339 L CA 2.150 57.000 54.840 0.015 0.000 0.749 339 L CB -0.876 41.235 42.059 0.088 0.000 0.893 339 L HN 0.202 nan 8.230 nan 0.000 0.432 340 A N -1.285 121.519 122.820 -0.027 0.000 1.892 340 A HA -0.254 4.088 4.320 0.037 0.000 0.218 340 A C 2.270 179.798 177.584 -0.093 0.000 1.188 340 A CA 2.604 54.615 52.037 -0.043 0.000 0.631 340 A CB -1.398 17.578 19.000 -0.040 0.000 0.822 340 A HN 0.552 nan 8.150 nan 0.000 0.447 341 T N -1.070 113.386 114.554 -0.163 0.000 2.607 341 T HA -0.217 4.155 4.350 0.037 0.000 0.267 341 T C 1.743 176.289 174.700 -0.257 0.000 1.049 341 T CA 1.935 63.884 62.100 -0.251 0.000 1.162 341 T CB -0.594 68.045 68.868 -0.381 0.000 0.863 341 T HN 0.600 nan 8.240 nan 0.000 0.424 342 Y N 1.050 121.239 120.300 -0.184 0.000 2.333 342 Y HA -0.077 4.495 4.550 0.037 0.000 0.290 342 Y C 2.871 178.594 175.900 -0.295 0.000 1.144 342 Y CA 0.433 58.372 58.100 -0.269 0.000 1.228 342 Y CB -0.077 38.312 38.460 -0.119 0.000 0.985 342 Y HN 0.036 nan 8.280 nan 0.000 0.542 343 R N -0.061 120.411 120.500 -0.046 0.000 2.096 343 R HA -0.152 4.210 4.340 0.037 0.000 0.235 343 R C 2.475 178.698 176.300 -0.128 0.000 1.127 343 R CA 1.079 57.124 56.100 -0.092 0.000 0.968 343 R CB -0.534 29.746 30.300 -0.035 0.000 0.861 343 R HN 0.335 nan 8.270 nan 0.000 0.440 344 A N 1.221 123.964 122.820 -0.127 0.000 1.898 344 A HA -0.133 4.209 4.320 0.037 0.000 0.216 344 A C 2.138 179.623 177.584 -0.164 0.000 1.181 344 A CA 0.931 52.895 52.037 -0.121 0.000 0.620 344 A CB -0.309 18.626 19.000 -0.109 0.000 0.819 344 A HN 0.141 nan 8.150 nan 0.000 0.442 345 R N -0.395 119.932 120.500 -0.289 0.000 2.091 345 R HA -0.144 4.218 4.340 0.037 0.000 0.238 345 R C 2.442 178.570 176.300 -0.286 0.000 1.136 345 R CA 1.436 57.261 56.100 -0.458 0.000 0.959 345 R CB -0.855 28.811 30.300 -1.056 0.000 0.856 345 R HN 0.536 nan 8.270 nan 0.000 0.437 346 A N 1.454 124.095 122.820 -0.299 0.000 1.902 346 A HA -0.173 4.169 4.320 0.037 0.000 0.217 346 A C 2.161 179.728 177.584 -0.027 0.000 1.181 346 A CA 1.380 53.251 52.037 -0.277 0.000 0.623 346 A CB -0.403 18.032 19.000 -0.941 0.000 0.818 346 A HN 0.194 nan 8.150 nan 0.000 0.443 347 K N 0.089 120.460 120.400 -0.048 0.000 2.147 347 K HA -0.112 4.230 4.320 0.037 0.000 0.205 347 K C 1.904 178.534 176.600 0.051 0.000 1.049 347 K CA 1.638 57.934 56.287 0.016 0.000 0.936 347 K CB -0.120 32.374 32.500 -0.011 0.000 0.722 347 K HN 0.501 nan 8.250 nan 0.000 0.446 348 S N 0.663 116.392 115.700 0.048 0.000 2.425 348 S HA -0.088 4.404 4.470 0.037 0.000 0.225 348 S C 1.641 176.323 174.600 0.138 0.000 1.024 348 S CA 0.866 59.111 58.200 0.075 0.000 0.951 348 S CB -0.043 63.188 63.200 0.052 0.000 0.796 348 S HN 0.361 nan 8.310 nan 0.000 0.498 349 E N 1.623 121.954 120.200 0.218 0.000 2.204 349 E HA -0.079 4.293 4.350 0.037 0.000 0.194 349 E C 1.783 178.521 176.600 0.229 0.000 0.989 349 E CA 1.309 57.888 56.400 0.298 0.000 0.824 349 E CB -0.394 29.605 29.700 0.499 0.000 0.756 349 E HN 0.386 nan 8.360 nan 0.000 0.477 350 T N -0.341 114.335 114.554 0.203 0.000 2.812 350 T HA -0.032 4.340 4.350 0.037 0.000 0.264 350 T C 1.779 176.528 174.700 0.082 0.000 1.042 350 T CA 1.191 63.371 62.100 0.134 0.000 1.140 350 T CB -0.315 68.630 68.868 0.129 0.000 0.870 350 T HN 0.326 nan 8.240 nan 0.000 0.445 351 A N 1.636 124.505 122.820 0.082 0.000 1.930 351 A HA -0.054 4.288 4.320 0.037 0.000 0.217 351 A C 2.548 180.174 177.584 0.070 0.000 1.175 351 A CA 2.000 54.075 52.037 0.063 0.000 0.627 351 A CB -0.666 18.367 19.000 0.057 0.000 0.815 351 A HN 0.570 nan 8.150 nan 0.000 0.443 352 S N -1.810 113.943 115.700 0.089 0.000 2.439 352 S HA 0.069 4.561 4.470 0.037 0.000 0.224 352 S C 1.407 176.066 174.600 0.098 0.000 1.029 352 S CA 1.222 59.476 58.200 0.091 0.000 0.946 352 S CB -0.060 63.200 63.200 0.099 0.000 0.797 352 S HN 0.326 nan 8.310 nan 0.000 0.504 353 S N 0.485 116.252 115.700 0.113 0.000 2.733 353 S HA 0.395 4.887 4.470 0.037 0.000 0.247 353 S C -0.115 174.545 174.600 0.100 0.000 1.043 353 S CA -0.506 57.766 58.200 0.120 0.000 1.066 353 S CB 0.178 63.474 63.200 0.159 0.000 1.045 353 S HN 0.534 nan 8.310 nan 0.000 0.586 354 K N 1.176 121.614 120.400 0.063 0.000 3.071 354 K HA -0.127 4.215 4.320 0.037 0.000 0.265 354 K C -0.832 175.765 176.600 -0.005 0.000 1.060 354 K CA 0.277 56.567 56.287 0.005 0.000 0.767 354 K CB -1.850 30.647 32.500 -0.005 0.000 1.241 354 K HN 0.237 nan 8.250 nan 0.000 0.486 355 V N 1.809 121.724 119.914 0.002 0.000 2.364 355 V HA 0.322 4.464 4.120 0.037 0.000 0.272 355 V C 0.529 176.527 176.094 -0.161 0.000 1.036 355 V CA -0.579 61.636 62.300 -0.141 0.000 0.880 355 V CB 1.030 32.708 31.823 -0.241 0.000 0.991 355 V HN 0.161 nan 8.190 nan 0.000 0.460 356 L N 4.947 126.045 121.223 -0.208 0.000 2.325 356 L HA 0.603 4.965 4.340 0.037 0.000 0.279 356 L C -0.790 175.926 176.870 -0.257 0.000 1.054 356 L CA -0.324 54.471 54.840 -0.075 0.000 0.804 356 L CB 1.336 43.395 42.059 -0.000 0.000 1.200 356 L HN 0.433 nan 8.230 nan 0.000 0.436 357 F N 0.757 120.694 119.950 -0.021 0.000 2.411 357 F HA 0.715 5.264 4.527 0.037 0.000 0.352 357 F C 0.719 176.450 175.800 -0.116 0.000 1.123 357 F CA -0.525 57.455 58.000 -0.033 0.000 1.044 357 F CB 1.790 40.792 39.000 0.003 0.000 1.135 357 F HN 0.418 nan 8.300 nan 0.000 0.461 358 G N 0.429 109.112 108.800 -0.195 0.000 2.727 358 G HA2 0.654 4.636 3.960 0.037 0.000 0.289 358 G HA3 0.654 4.636 3.960 0.037 0.000 0.289 358 G C -0.390 173.924 174.900 -0.977 0.000 1.418 358 G CA -0.393 44.271 45.100 -0.727 0.000 0.818 358 G HN 1.088 nan 8.290 nan 0.000 0.486 359 G N -0.485 107.497 108.800 -1.364 0.000 2.725 359 G HA2 -0.062 3.920 3.960 0.037 0.000 0.220 359 G HA3 -0.062 3.920 3.960 0.037 0.000 0.220 359 G C 0.978 175.736 174.900 -0.236 0.000 1.357 359 G CA 0.795 45.497 45.100 -0.662 0.000 0.866 359 G HN 1.428 nan 8.290 nan 0.000 0.548 360 R N -0.617 119.834 120.500 -0.083 0.000 2.075 360 R HA 0.231 4.593 4.340 0.037 0.000 0.226 360 R C 2.563 178.981 176.300 0.196 0.000 1.114 360 R CA 1.711 57.847 56.100 0.061 0.000 0.972 360 R CB -0.360 29.997 30.300 0.094 0.000 0.869 360 R HN 0.462 nan 8.270 nan 0.000 0.437 361 L N 0.987 122.267 121.223 0.095 0.000 2.109 361 L HA 0.109 4.471 4.340 0.037 0.000 0.207 361 L C 2.615 179.602 176.870 0.195 0.000 1.086 361 L CA 1.188 56.118 54.840 0.150 0.000 0.760 361 L CB -0.619 41.378 42.059 -0.104 0.000 0.910 361 L HN 0.441 nan 8.230 nan 0.000 0.437 362 G N -1.657 107.171 108.800 0.047 0.000 2.625 362 G HA2 -0.134 3.848 3.960 0.037 0.000 0.214 362 G HA3 -0.134 3.848 3.960 0.037 0.000 0.214 362 G C 1.413 176.449 174.900 0.226 0.000 1.132 362 G CA 1.193 46.385 45.100 0.153 0.000 0.782 362 G HN 0.284 nan 8.290 nan 0.000 0.538 363 T N -1.893 112.776 114.554 0.192 0.000 2.993 363 T HA 0.146 4.518 4.350 0.037 0.000 0.260 363 T C 0.010 174.872 174.700 0.269 0.000 0.939 363 T CA -0.313 61.888 62.100 0.168 0.000 0.886 363 T CB 0.187 69.086 68.868 0.053 0.000 1.209 363 T HN 0.258 nan 8.240 nan 0.000 0.518 364 Y N 2.555 122.960 120.300 0.175 0.000 3.038 364 Y HA -0.149 4.423 4.550 0.037 0.000 0.176 364 Y C -0.815 175.111 175.900 0.043 0.000 1.628 364 Y CA 0.185 58.365 58.100 0.134 0.000 1.020 364 Y CB -1.491 37.020 38.460 0.086 0.000 1.423 364 Y HN 0.199 nan 8.280 nan 0.000 0.418 365 Q N 1.547 121.332 119.800 -0.025 0.000 2.320 365 Q HA 0.353 4.715 4.340 0.037 0.000 0.272 365 Q C -1.496 174.558 176.000 0.090 0.000 1.023 365 Q CA -0.810 54.973 55.803 -0.033 0.000 0.855 365 Q CB 0.996 29.751 28.738 0.029 0.000 1.367 365 Q HN 0.309 nan 8.270 nan 0.000 0.406 366 Y N 2.860 123.184 120.300 0.039 0.000 2.442 366 Y HA 0.550 5.121 4.550 0.036 0.000 0.330 366 Y C -1.178 174.808 175.900 0.143 0.000 1.129 366 Y CA 0.052 58.255 58.100 0.173 0.000 1.365 366 Y CB 0.433 39.046 38.460 0.255 0.000 1.233 366 Y HN 0.617 nan 8.280 nan 0.000 0.529 367 L N 6.829 127.637 121.223 -0.691 0.000 2.406 367 L HA 0.287 4.649 4.340 0.037 0.000 0.272 367 L C -0.617 175.790 176.870 -0.771 0.000 0.980 367 L CA -0.979 53.527 54.840 -0.557 0.000 0.831 367 L CB 1.523 43.466 42.059 -0.194 0.000 1.253 367 L HN 0.676 nan 8.230 nan 0.000 0.406 368 D N 2.852 122.927 120.400 -0.541 0.000 2.378 368 D HA 0.091 4.753 4.640 0.037 0.000 0.238 368 D C 1.183 177.438 176.300 -0.074 0.000 1.180 368 D CA 0.002 53.913 54.000 -0.149 0.000 0.895 368 D CB 1.165 42.021 40.800 0.094 0.000 1.192 368 D HN 0.501 nan 8.370 nan 0.000 0.438 369 M N 0.847 120.502 119.600 0.092 0.000 2.151 369 M HA -0.278 4.224 4.480 0.037 0.000 0.256 369 M C 2.109 178.470 176.300 0.102 0.000 1.072 369 M CA 1.664 57.019 55.300 0.091 0.000 1.090 369 M CB -0.695 31.982 32.600 0.128 0.000 1.294 369 M HN 0.529 nan 8.290 nan 0.000 0.415 370 H N -0.705 118.355 119.070 -0.018 0.000 2.456 370 H HA -0.074 4.505 4.556 0.037 0.000 0.296 370 H C 1.761 177.103 175.328 0.024 0.000 1.079 370 H CA 1.344 57.400 56.048 0.013 0.000 1.322 370 H CB -0.500 29.098 29.762 -0.274 0.000 1.388 370 H HN 0.351 nan 8.280 nan 0.000 0.538 371 M N 0.981 120.270 119.600 -0.518 0.000 2.287 371 M HA 0.180 4.683 4.480 0.037 0.000 0.266 371 M C 2.680 178.941 176.300 -0.065 0.000 1.079 371 M CA 1.054 56.155 55.300 -0.332 0.000 1.146 371 M CB -1.005 31.371 32.600 -0.374 0.000 1.374 371 M HN 0.427 nan 8.290 nan 0.000 0.435 372 A N 0.446 123.264 122.820 -0.003 0.000 1.933 372 A HA -0.113 4.229 4.320 0.037 0.000 0.218 372 A C 2.259 179.952 177.584 0.181 0.000 1.175 372 A CA 1.350 53.489 52.037 0.170 0.000 0.628 372 A CB -0.767 18.347 19.000 0.189 0.000 0.814 372 A HN 0.435 nan 8.150 nan 0.000 0.444 373 I N -0.439 120.204 120.570 0.120 0.000 2.233 373 I HA -0.202 3.990 4.170 0.037 0.000 0.243 373 I C 2.947 179.088 176.117 0.040 0.000 1.093 373 I CA 0.971 62.337 61.300 0.109 0.000 1.380 373 I CB -0.314 37.828 38.000 0.237 0.000 1.067 373 I HN 0.321 nan 8.210 nan 0.000 0.413 374 A N -0.268 122.593 122.820 0.067 0.000 1.933 374 A HA -0.239 4.103 4.320 0.037 0.000 0.218 374 A C 2.478 180.086 177.584 0.040 0.000 1.175 374 A CA 2.199 54.263 52.037 0.046 0.000 0.628 374 A CB -0.800 18.233 19.000 0.055 0.000 0.814 374 A HN 0.395 nan 8.150 nan 0.000 0.444 375 S N -0.446 115.303 115.700 0.082 0.000 2.356 375 S HA -0.065 4.427 4.470 0.037 0.000 0.223 375 S C 2.210 176.885 174.600 0.125 0.000 1.032 375 S CA 1.663 59.969 58.200 0.176 0.000 1.005 375 S CB -0.490 62.902 63.200 0.321 0.000 0.867 375 S HN 0.823 nan 8.310 nan 0.000 0.449 376 A N 1.595 124.308 122.820 -0.179 0.000 1.877 376 A HA 0.040 4.382 4.320 0.037 0.000 0.216 376 A C 2.213 179.648 177.584 -0.248 0.000 1.186 376 A CA 1.498 53.141 52.037 -0.655 0.000 0.620 376 A CB -0.934 17.436 19.000 -1.051 0.000 0.822 376 A HN 0.576 nan 8.150 nan 0.000 0.443 377 L N -0.640 120.482 121.223 -0.167 0.000 2.081 377 L HA -0.274 4.088 4.340 0.037 0.000 0.212 377 L C 2.407 179.303 176.870 0.042 0.000 1.080 377 L CA 1.813 56.608 54.840 -0.076 0.000 0.754 377 L CB -0.710 41.280 42.059 -0.116 0.000 0.893 377 L HN 0.441 nan 8.230 nan 0.000 0.433 378 N N -0.253 118.467 118.700 0.034 0.000 2.080 378 N HA -0.204 4.558 4.740 0.037 0.000 0.189 378 N C 1.850 177.401 175.510 0.067 0.000 1.036 378 N CA 1.279 54.363 53.050 0.057 0.000 0.846 378 N CB -0.168 38.360 38.487 0.068 0.000 1.015 378 N HN 0.227 nan 8.380 nan 0.000 0.423 379 M N -0.630 119.027 119.600 0.093 0.000 2.082 379 M HA -0.280 4.222 4.480 0.037 0.000 0.258 379 M C 1.951 178.301 176.300 0.084 0.000 1.069 379 M CA 1.620 56.990 55.300 0.116 0.000 1.102 379 M CB -0.273 32.452 32.600 0.209 0.000 1.336 379 M HN 0.308 nan 8.290 nan 0.000 0.404 380 Y N 1.347 121.617 120.300 -0.050 0.000 2.097 380 Y HA -0.294 4.278 4.550 0.037 0.000 0.282 380 Y C 1.865 177.752 175.900 -0.022 0.000 1.152 380 Y CA 2.358 60.427 58.100 -0.051 0.000 1.136 380 Y CB -0.626 37.775 38.460 -0.098 0.000 0.975 380 Y HN 0.363 nan 8.280 nan 0.000 0.498 381 D N -0.345 119.971 120.400 -0.140 0.000 2.144 381 D HA -0.159 4.503 4.640 0.037 0.000 0.199 381 D C 1.443 177.647 176.300 -0.160 0.000 0.984 381 D CA 1.856 55.733 54.000 -0.204 0.000 0.834 381 D CB -0.311 40.474 40.800 -0.026 0.000 0.955 381 D HN 0.598 nan 8.370 nan 0.000 0.465 382 N N -1.157 117.496 118.700 -0.079 0.000 2.407 382 N HA 0.025 4.787 4.740 0.037 0.000 0.182 382 N C 1.473 176.967 175.510 -0.026 0.000 1.079 382 N CA 0.068 53.096 53.050 -0.038 0.000 0.882 382 N CB 1.161 39.649 38.487 0.001 0.000 1.106 382 N HN -0.059 nan 8.380 nan 0.000 0.461 383 V N 0.015 119.916 119.914 -0.021 0.000 2.911 383 V HA 0.158 4.300 4.120 0.037 0.000 0.237 383 V C 1.718 177.814 176.094 0.004 0.000 1.156 383 V CA 0.346 62.650 62.300 0.006 0.000 1.180 383 V CB -0.022 31.823 31.823 0.036 0.000 0.932 383 V HN 0.170 nan 8.190 nan 0.000 0.483 384 L N 0.169 121.382 121.223 -0.016 0.000 2.145 384 L HA 0.109 4.471 4.340 0.037 0.000 0.201 384 L C 2.677 179.525 176.870 -0.037 0.000 1.075 384 L CA 1.419 56.270 54.840 0.020 0.000 0.773 384 L CB -0.358 41.748 42.059 0.080 0.000 0.936 384 L HN 0.371 nan 8.230 nan 0.000 0.451 385 A N 0.815 123.466 122.820 -0.282 0.000 1.877 385 A HA -0.134 4.208 4.320 0.037 0.000 0.216 385 A C -0.271 177.219 177.584 -0.157 0.000 1.186 385 A CA 1.588 53.411 52.037 -0.357 0.000 0.620 385 A CB -1.840 16.660 19.000 -0.833 0.000 0.822 385 A HN 0.298 nan 8.150 nan 0.000 0.443 386 P HA -0.207 nan 4.420 nan 0.000 0.215 386 P C 1.575 178.874 177.300 -0.002 0.000 1.153 386 P CA 1.547 64.617 63.100 -0.050 0.000 0.853 386 P CB -0.299 31.383 31.700 -0.030 0.000 0.788 387 H N -0.073 118.970 119.070 -0.046 0.000 2.293 387 H HA -0.062 4.516 4.556 0.037 0.000 0.300 387 H C 1.805 177.124 175.328 -0.015 0.000 1.082 387 H CA 1.462 57.498 56.048 -0.020 0.000 1.308 387 H CB -0.576 29.183 29.762 -0.006 0.000 1.375 387 H HN 0.048 nan 8.280 nan 0.000 0.495 388 L N -0.044 121.144 121.223 -0.059 0.000 2.156 388 L HA -0.069 4.294 4.340 0.037 0.000 0.208 388 L C 3.049 179.863 176.870 -0.094 0.000 1.095 388 L CA 0.855 55.642 54.840 -0.088 0.000 0.770 388 L CB -0.212 41.871 42.059 0.042 0.000 0.914 388 L HN 0.191 nan 8.230 nan 0.000 0.439 389 R N -0.465 119.994 120.500 -0.070 0.000 2.064 389 R HA -0.028 4.334 4.340 0.037 0.000 0.221 389 R C 0.966 177.227 176.300 -0.064 0.000 1.136 389 R CA 0.747 56.815 56.100 -0.052 0.000 0.980 389 R CB 0.273 30.551 30.300 -0.037 0.000 0.876 389 R HN 0.254 nan 8.270 nan 0.000 0.437 390 D N -2.091 118.267 120.400 -0.070 0.000 2.428 390 D HA 0.145 4.807 4.640 0.037 0.000 0.272 390 D C 1.025 177.272 176.300 -0.087 0.000 1.195 390 D CA 0.530 54.493 54.000 -0.060 0.000 1.105 390 D CB -0.222 40.554 40.800 -0.041 0.000 1.109 390 D HN 0.326 nan 8.370 nan 0.000 0.433 391 G N -0.815 107.946 108.800 -0.066 0.000 2.989 391 G HA2 0.182 4.164 3.960 0.037 0.000 0.221 391 G HA3 0.182 4.164 3.960 0.037 0.000 0.221 391 G C 0.078 174.963 174.900 -0.024 0.000 1.050 391 G CA -0.115 44.941 45.100 -0.072 0.000 0.913 391 G HN 0.237 nan 8.290 nan 0.000 0.587 392 V N 2.703 122.623 119.914 0.011 0.000 2.625 392 V HA 0.066 4.208 4.120 0.037 0.000 0.305 392 V C -1.699 174.488 176.094 0.156 0.000 1.055 392 V CA -0.928 61.409 62.300 0.062 0.000 1.209 392 V CB 0.250 32.099 31.823 0.045 0.000 0.877 392 V HN 0.088 nan 8.190 nan 0.000 0.489 393 P HA -0.011 nan 4.420 nan 0.000 0.266 393 P C 0.947 178.299 177.300 0.088 0.000 1.180 393 P CA 0.311 63.484 63.100 0.122 0.000 0.765 393 P CB 0.460 32.201 31.700 0.069 0.000 0.806 394 L N 1.477 122.707 121.223 0.011 0.000 2.109 394 L HA -0.055 4.307 4.340 0.037 0.000 0.207 394 L C 1.561 178.432 176.870 0.003 0.000 1.086 394 L CA 0.646 55.456 54.840 -0.051 0.000 0.760 394 L CB -0.298 41.658 42.059 -0.171 0.000 0.910 394 L HN 0.368 nan 8.230 nan 0.000 0.437 395 L N 0.000 121.233 121.223 0.017 0.000 2.949 395 L HA 0.000 4.362 4.340 0.037 0.000 0.249 395 L CA 0.000 54.858 54.840 0.030 0.000 0.813 395 L CB 0.000 42.078 42.059 0.032 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502